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 1mcl_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.322 177.300 0.037 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.718 31.700 0.031 0.000 0.726 2 S N -0.960 114.764 115.700 0.041 0.000 2.484 2 S HA 0.528 4.998 4.470 -0.000 0.000 0.327 2 S C -1.679 172.954 174.600 0.055 0.000 0.895 2 S CA -0.342 57.883 58.200 0.041 0.000 1.317 2 S CB -1.082 62.139 63.200 0.036 0.000 1.567 2 S HN 1.480 nan 8.310 nan 0.000 0.428 3 A N 0.299 123.152 122.820 0.055 0.000 2.532 3 A HA 0.924 5.244 4.320 -0.000 0.000 0.290 3 A C -0.797 176.824 177.584 0.062 0.000 1.143 3 A CA -0.460 51.621 52.037 0.073 0.000 0.728 3 A CB 1.183 20.236 19.000 0.089 0.000 1.317 3 A HN 2.141 nan 8.150 nan 0.000 0.414 4 L N -1.422 119.841 121.223 0.067 0.000 2.346 4 L HA 0.791 5.131 4.340 -0.000 0.000 0.274 4 L C -0.009 176.900 176.870 0.065 0.000 1.007 4 L CA -0.571 54.302 54.840 0.056 0.000 0.818 4 L CB 1.475 43.558 42.059 0.039 0.000 1.284 4 L HN 0.605 nan 8.230 nan 0.000 0.424 5 T N 2.545 117.138 114.554 0.065 0.000 2.872 5 T HA 0.080 4.429 4.350 -0.000 0.000 0.292 5 T C -0.236 174.527 174.700 0.105 0.000 1.036 5 T CA 0.352 62.499 62.100 0.077 0.000 1.136 5 T CB -0.205 68.704 68.868 0.069 0.000 1.052 5 T HN 0.738 nan 8.240 nan 0.000 0.512 6 Q N 1.787 121.661 119.800 0.124 0.000 2.522 6 Q HA 0.378 4.717 4.340 -0.000 0.000 0.285 6 Q C -2.902 173.182 176.000 0.140 0.000 0.982 6 Q CA -2.100 53.804 55.803 0.168 0.000 0.805 6 Q CB 2.295 31.174 28.738 0.235 0.000 1.457 6 Q HN 0.362 nan 8.270 nan 0.000 0.394 7 P HA 0.234 nan 4.420 nan 0.000 0.285 7 P C -2.321 175.054 177.300 0.125 0.000 1.259 7 P CA -1.561 61.606 63.100 0.111 0.000 0.794 7 P CB 0.786 32.540 31.700 0.090 0.000 0.940 8 P HA -0.068 nan 4.420 nan 0.000 0.220 8 P C 0.116 177.479 177.300 0.104 0.000 1.144 8 P CA 1.656 64.820 63.100 0.107 0.000 0.800 8 P CB 0.297 32.046 31.700 0.082 0.000 0.772 9 S N -2.110 113.643 115.700 0.088 0.000 2.704 9 S HA 0.815 5.285 4.470 -0.000 0.000 0.296 9 S C -1.045 173.591 174.600 0.060 0.000 1.138 9 S CA -0.322 57.924 58.200 0.076 0.000 0.875 9 S CB 2.247 65.482 63.200 0.059 0.000 1.151 9 S HN -0.001 nan 8.310 nan 0.000 0.500 10 A N 0.907 123.752 122.820 0.042 0.000 2.590 10 A HA 0.647 4.967 4.320 -0.000 0.000 0.309 10 A C -0.589 176.996 177.584 0.001 0.000 1.039 10 A CA -0.604 51.435 52.037 0.004 0.000 0.824 10 A CB 0.430 19.413 19.000 -0.029 0.000 1.247 10 A HN 0.606 nan 8.150 nan 0.000 0.394 11 S N 0.127 115.816 115.700 -0.017 0.000 3.379 11 S HA 1.042 5.511 4.470 -0.000 0.000 0.273 11 S C 0.541 175.121 174.600 -0.032 0.000 1.027 11 S CA -0.009 58.186 58.200 -0.008 0.000 1.098 11 S CB 1.001 64.205 63.200 0.006 0.000 1.317 11 S HN 2.706 nan 8.310 nan 0.000 0.715 12 G N -0.078 108.707 108.800 -0.025 0.000 2.334 12 G HA2 0.391 4.351 3.960 -0.000 0.000 0.315 12 G HA3 0.391 4.351 3.960 -0.000 0.000 0.315 12 G C -1.298 173.588 174.900 -0.024 0.000 1.284 12 G CA -0.181 44.896 45.100 -0.038 0.000 0.985 12 G HN 1.149 nan 8.290 nan 0.000 0.504 13 S N -1.470 114.211 115.700 -0.033 0.000 2.636 13 S HA 0.580 5.050 4.470 -0.000 0.000 0.268 13 S C -0.212 174.367 174.600 -0.035 0.000 1.159 13 S CA -0.363 57.822 58.200 -0.025 0.000 0.815 13 S CB 1.103 64.293 63.200 -0.016 0.000 1.130 13 S HN 1.913 nan 8.310 nan 0.000 0.471 14 L N 0.735 121.940 121.223 -0.031 0.000 2.827 14 L HA 0.528 4.868 4.340 -0.000 0.000 0.293 14 L C 0.923 177.771 176.870 -0.036 0.000 1.156 14 L CA 0.863 55.682 54.840 -0.034 0.000 1.145 14 L CB -1.569 40.472 42.059 -0.030 0.000 1.474 14 L HN 1.071 nan 8.230 nan 0.000 0.442 15 G N 0.929 109.701 108.800 -0.047 0.000 2.906 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.196 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.196 15 G C 0.651 175.514 174.900 -0.062 0.000 2.215 15 G CA 0.105 45.174 45.100 -0.051 0.000 1.518 15 G HN 0.456 nan 8.290 nan 0.000 0.495 16 Q N 1.191 120.959 119.800 -0.053 0.000 2.459 16 Q HA -0.177 4.163 4.340 -0.000 0.000 0.218 16 Q C 0.890 176.848 176.000 -0.070 0.000 1.002 16 Q CA 1.737 57.508 55.803 -0.053 0.000 0.956 16 Q CB -0.457 28.257 28.738 -0.040 0.000 0.932 16 Q HN 1.049 nan 8.270 nan 0.000 0.442 17 S N -2.394 113.250 115.700 -0.093 0.000 3.769 17 S HA -0.163 4.307 4.470 -0.000 0.000 0.656 17 S C -0.637 173.888 174.600 -0.125 0.000 1.960 17 S CA 0.345 58.469 58.200 -0.127 0.000 2.104 17 S CB -0.341 62.786 63.200 -0.123 0.000 0.328 17 S HN 0.497 nan 8.310 nan 0.000 1.640 18 V N 0.894 120.709 119.914 -0.165 0.000 3.108 18 V HA 0.670 4.790 4.120 -0.000 0.000 0.287 18 V C -1.202 174.764 176.094 -0.212 0.000 1.436 18 V CA 0.113 62.315 62.300 -0.164 0.000 1.001 18 V CB 2.386 34.112 31.823 -0.161 0.000 1.141 18 V HN 1.227 nan 8.190 nan 0.000 0.443 19 T N 6.712 121.162 114.554 -0.173 0.000 2.886 19 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 19 T C -0.649 173.963 174.700 -0.146 0.000 1.012 19 T CA -0.277 61.716 62.100 -0.179 0.000 0.982 19 T CB 1.439 70.236 68.868 -0.118 0.000 1.018 19 T HN 0.593 nan 8.240 nan 0.000 0.451 20 I N 1.365 121.826 120.570 -0.183 0.000 2.863 20 I HA 0.578 4.748 4.170 -0.000 0.000 0.311 20 I C 0.508 176.673 176.117 0.079 0.000 1.026 20 I CA -1.030 60.221 61.300 -0.081 0.000 1.077 20 I CB 2.025 39.899 38.000 -0.210 0.000 1.262 20 I HN 0.559 nan 8.210 nan 0.000 0.461 21 S N 2.166 117.969 115.700 0.172 0.000 2.585 21 S HA 0.455 4.924 4.470 -0.000 0.000 0.277 21 S C -0.797 174.016 174.600 0.355 0.000 1.241 21 S CA -0.376 57.954 58.200 0.217 0.000 1.041 21 S CB 1.238 64.525 63.200 0.143 0.000 0.987 21 S HN 0.773 nan 8.310 nan 0.000 0.512 22 c N 4.497 123.254 118.600 0.263 0.000 3.220 22 c HA 0.568 5.138 4.570 -0.000 0.000 0.352 22 c C -0.691 173.449 174.090 0.083 0.000 1.031 22 c CA -0.300 56.110 56.329 0.134 0.000 1.338 22 c CB -0.529 41.958 42.510 -0.038 0.000 1.763 22 c HN 0.892 nan 8.230 nan 0.000 0.548 23 T N 4.436 119.035 114.554 0.076 0.000 2.772 23 T HA 0.717 5.067 4.350 -0.000 0.000 0.288 23 T C 0.586 175.315 174.700 0.048 0.000 0.994 23 T CA 0.174 62.311 62.100 0.061 0.000 0.951 23 T CB 1.486 70.393 68.868 0.064 0.000 0.933 23 T HN 0.992 nan 8.240 nan 0.000 0.447 24 G N 1.838 110.663 108.800 0.042 0.000 3.257 24 G HA2 0.829 4.789 3.960 -0.000 0.000 0.205 24 G HA3 0.829 4.789 3.960 -0.000 0.000 0.205 24 G C -0.326 174.598 174.900 0.041 0.000 1.234 24 G CA -0.466 44.659 45.100 0.041 0.000 0.918 24 G HN 0.799 nan 8.290 nan 0.000 0.602 25 T N -3.471 111.110 114.554 0.046 0.000 2.831 25 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 25 T C 1.229 175.955 174.700 0.043 0.000 1.070 25 T CA 0.606 62.730 62.100 0.040 0.000 1.010 25 T CB 1.285 70.175 68.868 0.036 0.000 1.264 25 T HN 0.769 nan 8.240 nan 0.000 0.532 26 S N 0.305 116.021 115.700 0.027 0.000 2.555 26 S HA -0.041 4.429 4.470 -0.000 0.000 0.230 26 S C 2.002 176.613 174.600 0.017 0.000 0.978 26 S CA 0.672 58.878 58.200 0.011 0.000 0.934 26 S CB -0.807 62.387 63.200 -0.011 0.000 0.766 26 S HN 0.960 nan 8.310 nan 0.000 0.533 27 S N 1.683 117.413 115.700 0.050 0.000 2.489 27 S HA 0.045 4.515 4.470 -0.000 0.000 0.228 27 S C -0.212 174.513 174.600 0.207 0.000 0.995 27 S CA 0.251 58.507 58.200 0.093 0.000 0.934 27 S CB -0.529 62.717 63.200 0.076 0.000 0.771 27 S HN 0.691 nan 8.310 nan 0.000 0.522 28 D N -1.888 118.618 120.400 0.177 0.000 2.795 28 D HA 0.520 5.160 4.640 -0.000 0.000 0.206 28 D C 0.176 176.562 176.300 0.143 0.000 1.278 28 D CA -0.477 53.649 54.000 0.209 0.000 0.839 28 D CB 1.115 41.993 40.800 0.130 0.000 1.700 28 D HN 0.020 nan 8.370 nan 0.000 0.549 29 V N 1.758 121.774 119.914 0.171 0.000 0.500 29 V HA -0.337 3.782 4.120 -0.000 0.000 0.092 29 V C 2.057 178.204 176.094 0.088 0.000 2.319 29 V CA 2.283 64.648 62.300 0.108 0.000 3.608 29 V CB -1.474 30.380 31.823 0.051 0.000 0.893 29 V HN 0.917 nan 8.190 nan 0.000 0.936 30 G N -0.819 108.021 108.800 0.067 0.000 2.776 30 G HA2 0.348 4.308 3.960 -0.000 0.000 0.209 30 G HA3 0.348 4.308 3.960 -0.000 0.000 0.209 30 G C 0.903 175.802 174.900 -0.002 0.000 1.145 30 G CA 1.409 46.526 45.100 0.028 0.000 0.791 30 G HN 1.134 nan 8.290 nan 0.000 0.530 31 G N -0.335 108.475 108.800 0.017 0.000 2.495 31 G HA2 0.391 4.351 3.960 -0.000 0.000 0.219 31 G HA3 0.391 4.351 3.960 -0.000 0.000 0.219 31 G C 0.165 174.972 174.900 -0.154 0.000 1.875 31 G CA -0.401 44.616 45.100 -0.138 0.000 0.757 31 G HN 0.198 nan 8.290 nan 0.000 0.682 32 Y N 0.311 120.607 120.300 -0.007 0.000 2.289 32 Y HA 0.441 4.990 4.550 -0.000 0.000 0.332 32 Y C 0.676 176.516 175.900 -0.099 0.000 1.324 32 Y CA -1.169 56.922 58.100 -0.014 0.000 1.478 32 Y CB 0.365 38.916 38.460 0.153 0.000 1.378 32 Y HN 0.089 nan 8.280 nan 0.000 0.558 33 N N 0.690 119.254 118.700 -0.226 0.000 2.918 33 N HA 0.194 4.934 4.740 -0.000 0.000 0.270 33 N C -1.957 173.170 175.510 -0.638 0.000 1.536 33 N CA -0.122 52.723 53.050 -0.342 0.000 0.877 33 N CB 0.063 38.398 38.487 -0.253 0.000 1.190 33 N HN 0.547 nan 8.380 nan 0.000 0.492 34 Y N -0.009 120.376 120.300 0.141 0.000 2.535 34 Y HA 0.249 4.799 4.550 -0.000 0.000 0.351 34 Y C -0.199 175.743 175.900 0.072 0.000 1.050 34 Y CA -0.606 57.589 58.100 0.157 0.000 1.168 34 Y CB 0.667 39.293 38.460 0.277 0.000 1.116 34 Y HN -0.046 nan 8.280 nan 0.000 0.654 35 V N 2.012 121.977 119.914 0.085 0.000 2.364 35 V HA 0.493 4.612 4.120 -0.000 0.000 0.272 35 V C -0.001 176.025 176.094 -0.113 0.000 1.036 35 V CA -0.132 62.135 62.300 -0.055 0.000 0.880 35 V CB 1.136 32.936 31.823 -0.039 0.000 0.991 35 V HN 0.583 nan 8.190 nan 0.000 0.460 36 S N 3.985 119.497 115.700 -0.314 0.000 2.526 36 S HA 0.691 5.161 4.470 -0.000 0.000 0.293 36 S C -1.410 172.791 174.600 -0.666 0.000 1.092 36 S CA -0.664 57.322 58.200 -0.357 0.000 0.980 36 S CB 1.468 64.492 63.200 -0.293 0.000 1.048 36 S HN 0.643 nan 8.310 nan 0.000 0.483 37 W N 1.720 122.782 121.300 -0.396 0.000 2.683 37 W HA 0.555 5.215 4.660 -0.000 0.000 0.329 37 W C -1.434 174.883 176.519 -0.337 0.000 1.037 37 W CA -0.618 56.566 57.345 -0.269 0.000 1.232 37 W CB 0.822 30.279 29.460 -0.005 0.000 1.390 37 W HN 0.548 nan 8.180 nan 0.000 0.465 38 Y N 1.713 122.213 120.300 0.334 0.000 2.331 38 Y HA 0.275 4.825 4.550 -0.000 0.000 0.338 38 Y C 0.370 176.226 175.900 -0.073 0.000 0.976 38 Y CA -1.347 56.835 58.100 0.137 0.000 1.137 38 Y CB 1.500 40.082 38.460 0.203 0.000 1.172 38 Y HN 0.351 nan 8.280 nan 0.000 0.478 39 Q N 3.123 122.869 119.800 -0.089 0.000 2.673 39 Q HA 0.143 4.483 4.340 -0.000 0.000 0.224 39 Q C -0.558 175.151 176.000 -0.484 0.000 1.226 39 Q CA -0.798 54.703 55.803 -0.504 0.000 1.019 39 Q CB 0.467 28.822 28.738 -0.639 0.000 1.312 39 Q HN 0.586 nan 8.270 nan 0.000 0.566 40 Q N 3.155 122.649 119.800 -0.511 0.000 2.489 40 Q HA -0.006 4.334 4.340 -0.000 0.000 0.231 40 Q C -1.138 174.670 176.000 -0.321 0.000 1.273 40 Q CA 0.264 55.846 55.803 -0.367 0.000 0.898 40 Q CB -0.135 28.320 28.738 -0.472 0.000 1.545 40 Q HN 0.454 nan 8.270 nan 0.000 0.538 41 H N 2.518 121.472 119.070 -0.194 0.000 2.848 41 H HA 0.139 4.695 4.556 -0.000 0.000 0.317 41 H C 0.147 175.423 175.328 -0.086 0.000 1.046 41 H CA 0.339 56.302 56.048 -0.141 0.000 1.470 41 H CB 0.676 30.367 29.762 -0.118 0.000 1.483 41 H HN 0.743 nan 8.280 nan 0.000 0.548 42 A N 3.388 126.259 122.820 0.086 0.000 2.353 42 A HA 0.055 4.374 4.320 -0.000 0.000 0.315 42 A C 1.394 179.001 177.584 0.038 0.000 1.307 42 A CA 1.093 53.163 52.037 0.055 0.000 1.294 42 A CB -1.536 17.498 19.000 0.056 0.000 0.769 42 A HN 1.111 nan 8.150 nan 0.000 0.428 43 G N 0.352 109.174 108.800 0.036 0.000 2.643 43 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.280 43 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.280 43 G C -0.368 174.541 174.900 0.015 0.000 1.120 43 G CA 0.491 45.605 45.100 0.025 0.000 1.165 43 G HN 0.990 nan 8.290 nan 0.000 0.540 44 K N -0.783 119.626 120.400 0.015 0.000 2.499 44 K HA 0.857 5.176 4.320 -0.000 0.000 0.277 44 K C 0.240 176.838 176.600 -0.004 0.000 1.025 44 K CA 0.028 56.319 56.287 0.007 0.000 0.900 44 K CB 1.476 33.992 32.500 0.027 0.000 1.494 44 K HN 1.093 nan 8.250 nan 0.000 0.442 45 A N 1.620 124.434 122.820 -0.010 0.000 2.409 45 A HA 0.339 4.659 4.320 -0.000 0.000 0.262 45 A C -1.692 175.882 177.584 -0.017 0.000 1.113 45 A CA -0.877 51.148 52.037 -0.019 0.000 0.790 45 A CB -0.210 18.777 19.000 -0.021 0.000 1.046 45 A HN 0.579 nan 8.150 nan 0.000 0.496 46 P HA -0.199 nan 4.420 nan 0.000 0.218 46 P C 0.122 177.440 177.300 0.030 0.000 1.152 46 P CA 1.785 64.890 63.100 0.008 0.000 0.857 46 P CB -0.077 31.627 31.700 0.007 0.000 0.787 47 K N -0.002 120.416 120.400 0.030 0.000 5.502 47 K HA -0.142 4.178 4.320 -0.000 0.000 0.379 47 K C -0.430 176.199 176.600 0.049 0.000 0.908 47 K CA 0.447 56.743 56.287 0.015 0.000 1.130 47 K CB -1.766 30.709 32.500 -0.041 0.000 1.893 47 K HN 0.065 nan 8.250 nan 0.000 0.379 48 V N 3.900 123.892 119.914 0.130 0.000 2.655 48 V HA 0.289 4.409 4.120 -0.000 0.000 0.300 48 V C 1.524 177.639 176.094 0.036 0.000 1.044 48 V CA 0.656 63.031 62.300 0.126 0.000 1.095 48 V CB 0.449 32.362 31.823 0.150 0.000 0.952 48 V HN 0.705 nan 8.190 nan 0.000 0.485 49 I N 2.063 122.641 120.570 0.015 0.000 4.181 49 I HA 0.563 4.733 4.170 -0.000 0.000 0.331 49 I C 0.449 176.606 176.117 0.067 0.000 1.312 49 I CA 0.181 61.461 61.300 -0.034 0.000 1.146 49 I CB 0.295 38.144 38.000 -0.253 0.000 1.074 49 I HN 0.532 nan 8.210 nan 0.000 0.402 50 I N 1.441 122.092 120.570 0.135 0.000 2.731 50 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 50 I C -1.561 174.656 176.117 0.168 0.000 1.399 50 I CA -0.753 60.637 61.300 0.149 0.000 1.048 50 I CB 2.523 40.625 38.000 0.170 0.000 1.345 50 I HN 0.143 nan 8.210 nan 0.000 0.425 51 Y N 2.859 123.190 120.300 0.052 0.000 2.634 51 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 51 Y C 0.125 176.074 175.900 0.082 0.000 1.058 51 Y CA -1.743 56.385 58.100 0.046 0.000 1.081 51 Y CB 0.745 39.236 38.460 0.051 0.000 1.295 51 Y HN 0.595 nan 8.280 nan 0.000 0.487 52 E N 0.897 121.167 120.200 0.117 0.000 2.228 52 E HA -0.198 4.152 4.350 -0.000 0.000 0.213 52 E C 0.726 177.253 176.600 -0.122 0.000 1.282 52 E CA 1.435 57.835 56.400 -0.001 0.000 0.707 52 E CB -1.167 28.532 29.700 -0.001 0.000 1.150 52 E HN 1.792 nan 8.360 nan 0.000 0.362 53 V N -2.968 116.919 119.914 -0.045 0.000 0.739 53 V HA -0.520 3.600 4.120 -0.000 0.000 0.060 53 V C 1.148 177.240 176.094 -0.003 0.000 2.496 53 V CA 3.058 65.358 62.300 -0.001 0.000 3.534 53 V CB -1.294 30.523 31.823 -0.010 0.000 1.205 53 V HN 0.517 nan 8.190 nan 0.000 1.061 54 N N -0.029 118.610 118.700 -0.101 0.000 2.200 54 N HA 0.240 4.980 4.740 -0.000 0.000 0.233 54 N C 0.055 175.486 175.510 -0.131 0.000 1.236 54 N CA 0.483 53.484 53.050 -0.082 0.000 0.845 54 N CB 0.446 38.896 38.487 -0.061 0.000 1.257 54 N HN 0.953 nan 8.380 nan 0.000 0.472 55 K N 1.260 121.496 120.400 -0.274 0.000 2.268 55 K HA 0.393 4.713 4.320 -0.000 0.000 0.276 55 K C -0.551 175.890 176.600 -0.266 0.000 1.080 55 K CA -0.519 55.617 56.287 -0.252 0.000 0.910 55 K CB 1.484 33.848 32.500 -0.228 0.000 1.163 55 K HN -0.087 nan 8.250 nan 0.000 0.465 56 R N 3.347 123.813 120.500 -0.058 0.000 2.522 56 R HA 0.073 4.413 4.340 -0.000 0.000 0.284 56 R C -2.006 174.383 176.300 0.149 0.000 1.032 56 R CA -1.264 54.862 56.100 0.043 0.000 1.049 56 R CB -0.097 30.239 30.300 0.059 0.000 0.956 56 R HN 0.515 nan 8.270 nan 0.000 0.422 57 P HA -0.110 nan 4.420 nan 0.000 0.269 57 P C -0.626 176.744 177.300 0.116 0.000 1.200 57 P CA 0.531 63.765 63.100 0.222 0.000 0.779 57 P CB 0.426 32.220 31.700 0.158 0.000 0.841 58 S N 1.329 117.080 115.700 0.085 0.000 2.898 58 S HA 0.359 4.829 4.470 -0.000 0.000 0.324 58 S C 0.742 175.362 174.600 0.033 0.000 1.171 58 S CA 0.466 58.698 58.200 0.052 0.000 1.288 58 S CB -1.444 61.776 63.200 0.033 0.000 1.490 58 S HN 0.920 nan 8.310 nan 0.000 0.570 59 G N 1.379 110.200 108.800 0.034 0.000 2.929 59 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.335 59 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.335 59 G C -0.772 174.132 174.900 0.007 0.000 1.054 59 G CA -0.674 44.439 45.100 0.020 0.000 1.067 59 G HN 0.856 nan 8.290 nan 0.000 0.472 60 V N 4.080 124.000 119.914 0.009 0.000 2.924 60 V HA 0.579 4.699 4.120 -0.000 0.000 0.300 60 V C -2.139 173.981 176.094 0.045 0.000 1.227 60 V CA -1.371 60.914 62.300 -0.025 0.000 0.954 60 V CB 2.577 34.372 31.823 -0.046 0.000 1.055 60 V HN 0.662 nan 8.190 nan 0.000 0.429 61 P HA 0.107 nan 4.420 nan 0.000 0.263 61 P C -0.012 177.419 177.300 0.219 0.000 1.195 61 P CA 0.125 63.337 63.100 0.186 0.000 0.762 61 P CB 0.354 32.233 31.700 0.297 0.000 0.799 62 D N 2.632 123.104 120.400 0.121 0.000 2.610 62 D HA -0.125 4.515 4.640 -0.000 0.000 0.261 62 D C 1.013 177.349 176.300 0.060 0.000 1.334 62 D CA 0.647 54.694 54.000 0.079 0.000 0.994 62 D CB -0.069 40.757 40.800 0.044 0.000 1.061 62 D HN 0.124 nan 8.370 nan 0.000 0.472 63 R N -0.651 119.914 120.500 0.108 0.000 2.663 63 R HA 0.108 4.448 4.340 -0.000 0.000 0.199 63 R C -0.176 176.006 176.300 -0.196 0.000 0.870 63 R CA -0.045 56.029 56.100 -0.043 0.000 1.040 63 R CB 0.163 30.433 30.300 -0.050 0.000 1.524 63 R HN 0.111 nan 8.270 nan 0.000 0.643 64 F N 2.232 122.145 119.950 -0.061 0.000 2.443 64 F HA 0.178 4.705 4.527 -0.000 0.000 0.353 64 F C 0.749 176.487 175.800 -0.103 0.000 1.101 64 F CA -0.028 57.911 58.000 -0.101 0.000 1.226 64 F CB 1.104 40.062 39.000 -0.070 0.000 1.140 64 F HN -0.132 nan 8.300 nan 0.000 0.557 65 S N 1.008 116.676 115.700 -0.054 0.000 2.707 65 S HA 0.651 5.121 4.470 -0.000 0.000 0.303 65 S C -0.349 174.207 174.600 -0.073 0.000 1.132 65 S CA -0.994 57.168 58.200 -0.063 0.000 1.046 65 S CB 1.169 64.311 63.200 -0.097 0.000 1.004 65 S HN 0.950 nan 8.310 nan 0.000 0.483 66 G N 1.773 110.570 108.800 -0.004 0.000 2.358 66 G HA2 0.476 4.436 3.960 -0.000 0.000 0.273 66 G HA3 0.476 4.436 3.960 -0.000 0.000 0.273 66 G C -0.406 174.513 174.900 0.032 0.000 1.215 66 G CA -0.575 44.563 45.100 0.063 0.000 0.910 66 G HN 0.805 nan 8.290 nan 0.000 0.467 67 S N 2.046 117.778 115.700 0.054 0.000 2.746 67 S HA 0.476 4.945 4.470 -0.000 0.000 0.273 67 S C -0.346 174.294 174.600 0.066 0.000 1.172 67 S CA -0.870 57.347 58.200 0.028 0.000 1.116 67 S CB 1.722 64.912 63.200 -0.016 0.000 1.057 67 S HN 0.813 nan 8.310 nan 0.000 0.483 68 K N 1.526 121.958 120.400 0.054 0.000 2.482 68 K HA 0.726 5.045 4.320 -0.000 0.000 0.257 68 K C -1.518 175.101 176.600 0.031 0.000 0.969 68 K CA -0.625 55.698 56.287 0.059 0.000 0.842 68 K CB 1.654 34.197 32.500 0.071 0.000 1.359 68 K HN 0.574 nan 8.250 nan 0.000 0.441 69 S N 1.184 116.902 115.700 0.030 0.000 2.706 69 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 69 S C 0.388 174.999 174.600 0.018 0.000 1.163 69 S CA -0.401 57.809 58.200 0.016 0.000 1.042 69 S CB 1.065 64.273 63.200 0.013 0.000 1.079 69 S HN 1.170 nan 8.310 nan 0.000 0.474 70 G N 4.419 113.225 108.800 0.009 0.000 2.665 70 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.326 70 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.326 70 G C 0.588 175.499 174.900 0.018 0.000 1.231 70 G CA 1.032 46.136 45.100 0.007 0.000 0.992 70 G HN 0.722 nan 8.290 nan 0.000 0.549 71 N N 0.786 119.499 118.700 0.022 0.000 2.467 71 N HA 0.250 4.990 4.740 -0.000 0.000 0.184 71 N C 0.714 176.249 175.510 0.040 0.000 1.106 71 N CA 1.268 54.336 53.050 0.030 0.000 0.892 71 N CB 0.424 38.926 38.487 0.027 0.000 0.969 71 N HN 0.535 nan 8.380 nan 0.000 0.454 72 T N -0.135 114.445 114.554 0.044 0.000 2.824 72 T HA 0.733 5.083 4.350 -0.000 0.000 0.280 72 T C -1.130 173.618 174.700 0.081 0.000 0.995 72 T CA -0.782 61.356 62.100 0.063 0.000 1.009 72 T CB 0.897 69.801 68.868 0.061 0.000 0.955 72 T HN 0.078 nan 8.240 nan 0.000 0.452 73 A N 3.276 126.168 122.820 0.120 0.000 2.343 73 A HA 0.760 5.080 4.320 -0.000 0.000 0.316 73 A C -0.322 177.458 177.584 0.327 0.000 1.104 73 A CA -0.587 51.567 52.037 0.195 0.000 0.768 73 A CB 1.477 20.572 19.000 0.158 0.000 1.213 73 A HN 0.702 nan 8.150 nan 0.000 0.456 74 S N 1.495 117.371 115.700 0.293 0.000 2.502 74 S HA 0.569 5.039 4.470 -0.000 0.000 0.304 74 S C -0.574 174.042 174.600 0.028 0.000 1.097 74 S CA -0.429 57.875 58.200 0.174 0.000 1.045 74 S CB 1.094 64.318 63.200 0.041 0.000 1.019 74 S HN 0.664 nan 8.310 nan 0.000 0.481 75 L N 2.713 123.677 121.223 -0.432 0.000 2.375 75 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 75 L C -0.308 176.299 176.870 -0.439 0.000 1.107 75 L CA 0.004 54.390 54.840 -0.757 0.000 0.806 75 L CB 1.459 42.620 42.059 -1.496 0.000 1.146 75 L HN 0.578 nan 8.230 nan 0.000 0.447 76 T N 2.576 116.915 114.554 -0.359 0.000 2.861 76 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 76 T C -0.813 173.640 174.700 -0.411 0.000 1.003 76 T CA -0.379 61.530 62.100 -0.319 0.000 0.977 76 T CB 1.999 70.743 68.868 -0.207 0.000 0.996 76 T HN 0.232 nan 8.240 nan 0.000 0.448 77 V N 3.477 123.125 119.914 -0.443 0.000 2.385 77 V HA 0.384 4.504 4.120 -0.000 0.000 0.277 77 V C 0.274 176.150 176.094 -0.362 0.000 1.012 77 V CA -0.894 61.061 62.300 -0.575 0.000 0.832 77 V CB 1.086 32.502 31.823 -0.678 0.000 1.028 77 V HN 1.074 nan 8.190 nan 0.000 0.436 78 S N 2.301 117.813 115.700 -0.314 0.000 2.669 78 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 78 S C 1.114 175.598 174.600 -0.193 0.000 1.225 78 S CA 0.032 58.109 58.200 -0.205 0.000 0.991 78 S CB 1.327 64.432 63.200 -0.159 0.000 0.987 78 S HN 2.015 nan 8.310 nan 0.000 0.552 79 G N 0.586 109.307 108.800 -0.131 0.000 2.371 79 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.299 79 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.299 79 G C -0.034 174.806 174.900 -0.099 0.000 1.014 79 G CA -0.226 44.815 45.100 -0.099 0.000 1.097 79 G HN 0.778 nan 8.290 nan 0.000 0.512 80 L N 0.038 121.200 121.223 -0.101 0.000 2.894 80 L HA -0.094 4.246 4.340 -0.000 0.000 0.286 80 L C 1.911 178.752 176.870 -0.048 0.000 1.077 80 L CA 0.794 55.581 54.840 -0.087 0.000 1.070 80 L CB -0.139 41.876 42.059 -0.074 0.000 1.470 80 L HN 0.589 nan 8.230 nan 0.000 0.452 81 Q N 3.094 122.874 119.800 -0.032 0.000 2.591 81 Q HA -0.115 4.225 4.340 -0.000 0.000 0.219 81 Q C 1.818 177.830 176.000 0.020 0.000 0.981 81 Q CA 0.606 56.414 55.803 0.009 0.000 0.945 81 Q CB -0.054 28.718 28.738 0.057 0.000 0.985 81 Q HN 0.904 nan 8.270 nan 0.000 0.542 82 A N 1.399 124.224 122.820 0.009 0.000 3.351 82 A HA -0.407 3.913 4.320 -0.000 0.000 0.237 82 A C 1.631 179.233 177.584 0.030 0.000 0.458 82 A CA 2.190 54.227 52.037 -0.000 0.000 1.108 82 A CB -1.704 17.269 19.000 -0.046 0.000 1.347 82 A HN 0.751 nan 8.150 nan 0.000 0.665 83 E N -0.242 119.987 120.200 0.048 0.000 2.485 83 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 83 E C 0.112 176.826 176.600 0.190 0.000 1.098 83 E CA 0.600 57.038 56.400 0.064 0.000 0.878 83 E CB -0.235 29.487 29.700 0.037 0.000 0.939 83 E HN 0.718 nan 8.360 nan 0.000 0.503 84 D N 1.543 122.059 120.400 0.193 0.000 2.348 84 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 84 D C 0.204 176.676 176.300 0.287 0.000 0.998 84 D CA 0.227 54.405 54.000 0.297 0.000 0.873 84 D CB 0.016 40.986 40.800 0.283 0.000 0.925 84 D HN 0.302 nan 8.370 nan 0.000 0.524 85 E N 0.699 121.030 120.200 0.219 0.000 2.606 85 E HA 0.249 4.599 4.350 -0.000 0.000 0.248 85 E C -0.494 176.227 176.600 0.202 0.000 1.005 85 E CA -0.106 56.410 56.400 0.192 0.000 0.946 85 E CB 0.261 30.045 29.700 0.140 0.000 0.928 85 E HN 0.168 nan 8.360 nan 0.000 0.494 86 A N 4.437 127.324 122.820 0.113 0.000 2.490 86 A HA 0.253 4.573 4.320 -0.000 0.000 0.292 86 A C -1.755 175.747 177.584 -0.136 0.000 1.047 86 A CA -1.016 50.953 52.037 -0.112 0.000 0.632 86 A CB 1.023 19.640 19.000 -0.637 0.000 1.323 86 A HN 0.556 nan 8.150 nan 0.000 0.448 87 D N 0.656 120.886 120.400 -0.283 0.000 2.249 87 D HA 0.507 5.147 4.640 -0.000 0.000 0.246 87 D C -1.442 174.492 176.300 -0.611 0.000 1.114 87 D CA 0.810 54.637 54.000 -0.288 0.000 0.854 87 D CB 0.741 41.403 40.800 -0.230 0.000 1.132 87 D HN 0.371 nan 8.370 nan 0.000 0.461 88 Y N 1.558 121.701 120.300 -0.262 0.000 2.326 88 Y HA 0.256 4.806 4.550 -0.000 0.000 0.331 88 Y C -0.580 175.484 175.900 0.274 0.000 0.962 88 Y CA -0.875 57.193 58.100 -0.053 0.000 1.167 88 Y CB 1.005 39.507 38.460 0.070 0.000 1.148 88 Y HN 0.223 nan 8.280 nan 0.000 0.463 89 Y N 1.563 122.190 120.300 0.545 0.000 2.549 89 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 89 Y C 0.305 176.401 175.900 0.327 0.000 1.053 89 Y CA -2.420 55.959 58.100 0.464 0.000 1.105 89 Y CB 1.014 39.735 38.460 0.435 0.000 1.258 89 Y HN 0.653 nan 8.280 nan 0.000 0.478 90 c N -0.815 117.883 118.600 0.163 0.000 2.595 90 c HA 0.936 5.505 4.570 -0.000 0.000 0.338 90 c C -0.093 173.864 174.090 -0.222 0.000 1.219 90 c CA -1.035 55.022 56.329 -0.454 0.000 1.811 90 c CB 1.417 43.277 42.510 -1.084 0.000 2.313 90 c HN 0.786 nan 8.230 nan 0.000 0.499 91 S N 0.653 116.101 115.700 -0.420 0.000 2.603 91 S HA 0.711 5.181 4.470 -0.000 0.000 0.274 91 S C -0.591 173.873 174.600 -0.226 0.000 1.168 91 S CA -0.146 57.768 58.200 -0.477 0.000 0.963 91 S CB 1.340 64.045 63.200 -0.826 0.000 1.078 91 S HN 1.561 nan 8.310 nan 0.000 0.477 92 S N 4.332 119.960 115.700 -0.120 0.000 2.489 92 S HA 0.639 5.109 4.470 -0.000 0.000 0.291 92 S C -0.680 173.977 174.600 0.094 0.000 1.151 92 S CA -0.567 57.657 58.200 0.041 0.000 1.082 92 S CB 0.825 64.041 63.200 0.027 0.000 1.019 92 S HN 0.646 nan 8.310 nan 0.000 0.492 93 Y N 2.312 122.572 120.300 -0.066 0.000 2.379 93 Y HA 0.261 4.811 4.550 -0.000 0.000 0.337 93 Y C 0.929 176.480 175.900 -0.582 0.000 1.238 93 Y CA -0.679 57.077 58.100 -0.574 0.000 1.405 93 Y CB 0.679 38.683 38.460 -0.760 0.000 1.310 93 Y HN 0.882 nan 8.280 nan 0.000 0.569 94 E N 3.335 123.442 120.200 -0.154 0.000 4.230 94 E HA 0.427 4.777 4.350 -0.000 0.000 0.218 94 E C 0.493 177.063 176.600 -0.050 0.000 1.140 94 E CA -0.042 56.297 56.400 -0.102 0.000 1.405 94 E CB -0.327 29.387 29.700 0.023 0.000 1.193 94 E HN 0.869 nan 8.360 nan 0.000 0.423 95 G N 1.410 110.016 108.800 -0.323 0.000 2.692 95 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.248 95 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.248 95 G C 0.398 175.366 174.900 0.114 0.000 1.340 95 G CA -0.254 44.791 45.100 -0.091 0.000 0.896 95 G HN 0.543 nan 8.290 nan 0.000 0.570 96 S N 0.122 115.859 115.700 0.063 0.000 3.311 96 S HA -0.150 4.320 4.470 -0.000 0.000 0.373 96 S C 0.670 175.277 174.600 0.011 0.000 0.945 96 S CA 2.262 60.486 58.200 0.039 0.000 1.238 96 S CB -1.073 62.141 63.200 0.022 0.000 0.893 96 S HN 1.863 nan 8.310 nan 0.000 0.478 97 D N 0.498 120.916 120.400 0.030 0.000 2.746 97 D HA -0.136 4.503 4.640 -0.000 0.000 0.241 97 D C -0.205 175.909 176.300 -0.310 0.000 1.140 97 D CA 0.938 54.850 54.000 -0.146 0.000 0.707 97 D CB -1.140 39.626 40.800 -0.056 0.000 1.034 97 D HN 0.595 nan 8.370 nan 0.000 0.423 98 N N -0.369 117.968 118.700 -0.606 0.000 2.331 98 N HA 0.606 5.346 4.740 -0.000 0.000 0.280 98 N C -0.993 173.985 175.510 -0.885 0.000 1.155 98 N CA -0.324 52.438 53.050 -0.482 0.000 0.822 98 N CB 1.500 39.887 38.487 -0.167 0.000 1.619 98 N HN -0.097 nan 8.380 nan 0.000 0.476 99 F N 0.054 119.847 119.950 -0.262 0.000 2.613 99 F HA 0.664 5.191 4.527 -0.000 0.000 0.310 99 F C -0.068 175.641 175.800 -0.151 0.000 1.085 99 F CA -0.793 57.036 58.000 -0.285 0.000 0.945 99 F CB 1.932 40.704 39.000 -0.381 0.000 1.298 99 F HN 0.005 nan 8.300 nan 0.000 0.455 100 V N 1.884 121.787 119.914 -0.019 0.000 3.147 100 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 100 V C -1.688 174.354 176.094 -0.087 0.000 1.209 100 V CA -0.942 61.403 62.300 0.075 0.000 1.023 100 V CB 2.569 34.456 31.823 0.105 0.000 1.059 100 V HN 0.548 nan 8.190 nan 0.000 0.435 101 F N 1.722 121.688 119.950 0.028 0.000 2.492 101 F HA 0.742 5.269 4.527 -0.000 0.000 0.327 101 F C 0.926 176.724 175.800 -0.003 0.000 1.079 101 F CA -0.551 57.459 58.000 0.016 0.000 0.967 101 F CB 1.755 40.746 39.000 -0.015 0.000 1.169 101 F HN 0.582 nan 8.300 nan 0.000 0.472 102 G N 0.787 109.689 108.800 0.171 0.000 2.380 102 G HA2 0.257 4.217 3.960 -0.000 0.000 0.262 102 G HA3 0.257 4.217 3.960 -0.000 0.000 0.262 102 G C 0.824 175.823 174.900 0.165 0.000 1.243 102 G CA -0.271 44.904 45.100 0.126 0.000 0.865 102 G HN 0.760 nan 8.290 nan 0.000 0.513 103 T N 1.452 116.080 114.554 0.122 0.000 2.718 103 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 103 T C 1.328 176.089 174.700 0.102 0.000 1.033 103 T CA 2.384 64.532 62.100 0.081 0.000 1.151 103 T CB -0.609 68.315 68.868 0.093 0.000 0.853 103 T HN 1.966 nan 8.240 nan 0.000 0.466 104 G N -0.503 108.474 108.800 0.296 0.000 2.841 104 G HA2 0.145 4.105 3.960 -0.000 0.000 0.684 104 G HA3 0.145 4.105 3.960 -0.000 0.000 0.684 104 G C -0.703 174.439 174.900 0.405 0.000 1.273 104 G CA -0.594 44.847 45.100 0.568 0.000 0.811 104 G HN 0.276 nan 8.290 nan 0.000 0.631 105 T N 1.893 116.702 114.554 0.425 0.000 2.881 105 T HA 0.585 4.935 4.350 -0.000 0.000 0.290 105 T C -0.096 174.768 174.700 0.273 0.000 1.000 105 T CA -0.720 61.555 62.100 0.293 0.000 0.978 105 T CB 2.064 71.084 68.868 0.252 0.000 0.997 105 T HN 0.650 nan 8.240 nan 0.000 0.443 106 K N 3.340 123.864 120.400 0.205 0.000 2.292 106 K HA 0.488 4.808 4.320 -0.000 0.000 0.270 106 K C -0.602 176.098 176.600 0.167 0.000 1.062 106 K CA -0.474 55.921 56.287 0.180 0.000 0.916 106 K CB 0.592 33.179 32.500 0.145 0.000 1.166 106 K HN 0.374 nan 8.250 nan 0.000 0.458 107 V N 3.632 123.678 119.914 0.220 0.000 2.555 107 V HA 0.116 4.236 4.120 -0.000 0.000 0.286 107 V C 0.133 176.309 176.094 0.138 0.000 1.044 107 V CA 0.136 62.535 62.300 0.165 0.000 1.026 107 V CB 1.472 33.420 31.823 0.208 0.000 0.981 107 V HN 0.754 nan 8.190 nan 0.000 0.480 108 T N 4.714 119.325 114.554 0.095 0.000 2.847 108 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 108 T C -0.376 174.364 174.700 0.067 0.000 0.998 108 T CA -0.310 61.847 62.100 0.095 0.000 0.967 108 T CB 1.296 70.222 68.868 0.098 0.000 0.954 108 T HN 0.366 nan 8.240 nan 0.000 0.441 109 V N 5.066 125.019 119.914 0.065 0.000 2.583 109 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 109 V C 0.061 176.177 176.094 0.037 0.000 1.051 109 V CA -0.643 61.676 62.300 0.031 0.000 1.010 109 V CB 0.898 32.727 31.823 0.011 0.000 0.988 109 V HN 0.618 nan 8.190 nan 0.000 0.478 110 L N 2.617 123.853 121.223 0.022 0.000 2.313 110 L HA 0.854 5.194 4.340 -0.000 0.000 0.268 110 L C 0.987 177.863 176.870 0.010 0.000 1.010 110 L CA 0.941 55.800 54.840 0.032 0.000 0.814 110 L CB 1.559 43.637 42.059 0.031 0.000 1.304 110 L HN 0.904 nan 8.230 nan 0.000 0.441 111 G N 0.536 109.350 108.800 0.023 0.000 2.136 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 111 G C 0.212 175.101 174.900 -0.018 0.000 0.989 111 G CA -0.194 44.913 45.100 0.011 0.000 0.682 111 G HN 0.521 nan 8.290 nan 0.000 0.522 112 Q N 0.536 120.307 119.800 -0.048 0.000 2.286 112 Q HA 0.347 4.687 4.340 -0.000 0.000 0.267 112 Q C -2.161 173.780 176.000 -0.098 0.000 1.028 112 Q CA -1.256 54.423 55.803 -0.208 0.000 0.901 112 Q CB 0.818 29.225 28.738 -0.551 0.000 1.183 112 Q HN 0.246 nan 8.270 nan 0.000 0.392 113 P HA 0.110 nan 4.420 nan 0.000 0.279 113 P C -0.834 176.570 177.300 0.172 0.000 1.239 113 P CA -0.180 62.951 63.100 0.051 0.000 0.789 113 P CB 0.784 32.499 31.700 0.025 0.000 0.933 114 K N 1.524 122.072 120.400 0.246 0.000 2.143 114 K HA 0.745 5.065 4.320 -0.000 0.000 0.272 114 K C -0.493 176.257 176.600 0.250 0.000 1.001 114 K CA -0.494 55.993 56.287 0.333 0.000 0.915 114 K CB 1.296 33.945 32.500 0.249 0.000 1.047 114 K HN 0.524 nan 8.250 nan 0.000 0.458 115 A N 2.816 125.818 122.820 0.304 0.000 2.572 115 A HA 0.452 4.772 4.320 -0.000 0.000 0.295 115 A C -1.290 176.409 177.584 0.191 0.000 1.072 115 A CA -0.947 51.219 52.037 0.215 0.000 0.691 115 A CB 1.162 20.262 19.000 0.168 0.000 1.291 115 A HN 0.809 nan 8.150 nan 0.000 0.404 116 N N 1.530 120.274 118.700 0.074 0.000 2.487 116 N HA 0.599 5.339 4.740 -0.000 0.000 0.292 116 N C -2.685 172.754 175.510 -0.119 0.000 1.108 116 N CA -1.267 51.730 53.050 -0.089 0.000 0.956 116 N CB 1.357 39.858 38.487 0.023 0.000 1.176 116 N HN 0.483 nan 8.380 nan 0.000 0.484 117 P HA 0.025 nan 4.420 nan 0.000 0.271 117 P C -0.754 176.496 177.300 -0.083 0.000 1.216 117 P CA -0.047 62.948 63.100 -0.175 0.000 0.771 117 P CB 0.502 31.908 31.700 -0.490 0.000 0.864 118 T N 2.858 117.409 114.554 -0.005 0.000 2.779 118 T HA 0.216 4.565 4.350 -0.000 0.000 0.296 118 T C 0.309 175.000 174.700 -0.015 0.000 0.938 118 T CA -0.084 62.015 62.100 -0.001 0.000 1.119 118 T CB 0.023 68.910 68.868 0.031 0.000 0.891 118 T HN 0.102 nan 8.240 nan 0.000 0.526 119 V N 4.605 124.496 119.914 -0.039 0.000 2.472 119 V HA 0.566 4.686 4.120 -0.000 0.000 0.290 119 V C 0.315 176.386 176.094 -0.039 0.000 1.037 119 V CA -0.652 61.618 62.300 -0.050 0.000 0.908 119 V CB 1.730 33.501 31.823 -0.088 0.000 0.985 119 V HN 0.953 nan 8.190 nan 0.000 0.454 120 T N 5.623 120.170 114.554 -0.013 0.000 3.031 120 T HA 0.433 4.782 4.350 -0.000 0.000 0.305 120 T C -0.694 173.988 174.700 -0.030 0.000 0.985 120 T CA -0.320 61.725 62.100 -0.092 0.000 1.008 120 T CB 1.249 70.049 68.868 -0.112 0.000 1.005 120 T HN 0.470 nan 8.240 nan 0.000 0.444 121 L N 3.553 124.720 121.223 -0.093 0.000 2.312 121 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 121 L C -1.217 175.592 176.870 -0.102 0.000 1.070 121 L CA -0.709 54.168 54.840 0.062 0.000 0.805 121 L CB 0.509 42.635 42.059 0.111 0.000 1.174 121 L HN 0.569 nan 8.230 nan 0.000 0.434 122 F N 5.352 125.367 119.950 0.109 0.000 2.426 122 F HA 0.426 4.953 4.527 -0.000 0.000 0.348 122 F C -1.831 173.990 175.800 0.035 0.000 1.124 122 F CA -2.184 55.853 58.000 0.061 0.000 1.008 122 F CB 1.158 40.179 39.000 0.036 0.000 1.139 122 F HN 0.325 nan 8.300 nan 0.000 0.452 123 P HA 0.160 nan 4.420 nan 0.000 0.276 123 P C -2.262 175.022 177.300 -0.027 0.000 1.230 123 P CA -1.419 61.734 63.100 0.087 0.000 0.776 123 P CB 0.938 32.741 31.700 0.171 0.000 0.888 124 P HA -0.218 nan 4.420 nan 0.000 0.220 124 P C 0.266 177.448 177.300 -0.197 0.000 1.146 124 P CA 1.746 64.605 63.100 -0.401 0.000 0.816 124 P CB -0.114 30.960 31.700 -1.042 0.000 0.764 125 S N -3.162 112.505 115.700 -0.056 0.000 3.161 125 S HA -0.111 4.359 4.470 -0.000 0.000 0.856 125 S C 1.446 176.050 174.600 0.008 0.000 1.047 125 S CA 0.178 58.372 58.200 -0.010 0.000 1.225 125 S CB -1.079 62.097 63.200 -0.039 0.000 0.864 125 S HN 0.311 nan 8.310 nan 0.000 0.251 126 S N 4.089 119.809 115.700 0.033 0.000 2.380 126 S HA -0.185 4.284 4.470 -0.000 0.000 0.217 126 S C 1.408 176.017 174.600 0.015 0.000 1.036 126 S CA 1.734 59.956 58.200 0.036 0.000 1.050 126 S CB -1.019 62.204 63.200 0.038 0.000 1.016 126 S HN 0.907 nan 8.310 nan 0.000 0.419 127 E N 1.727 121.930 120.200 0.005 0.000 2.136 127 E HA -0.195 4.155 4.350 -0.000 0.000 0.202 127 E C 2.098 178.687 176.600 -0.019 0.000 1.019 127 E CA 1.666 58.062 56.400 -0.006 0.000 0.819 127 E CB -0.406 29.288 29.700 -0.012 0.000 0.739 127 E HN 0.682 nan 8.360 nan 0.000 0.458 128 E N 0.207 120.388 120.200 -0.032 0.000 2.023 128 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 128 E C 2.049 178.622 176.600 -0.045 0.000 1.003 128 E CA 1.114 57.480 56.400 -0.055 0.000 0.809 128 E CB -0.182 29.464 29.700 -0.089 0.000 0.755 128 E HN 0.251 nan 8.360 nan 0.000 0.449 129 L N 1.107 122.311 121.223 -0.031 0.000 2.362 129 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 129 L C 2.716 179.594 176.870 0.014 0.000 1.134 129 L CA 0.704 55.541 54.840 -0.005 0.000 0.807 129 L CB -0.336 41.745 42.059 0.036 0.000 0.927 129 L HN 0.256 nan 8.230 nan 0.000 0.447 130 Q N 0.223 120.028 119.800 0.008 0.000 2.245 130 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 130 Q C 2.001 178.003 176.000 0.003 0.000 0.955 130 Q CA 1.266 57.075 55.803 0.011 0.000 0.870 130 Q CB -0.097 28.647 28.738 0.010 0.000 0.945 130 Q HN 0.384 nan 8.270 nan 0.000 0.461 131 A N 1.240 124.055 122.820 -0.009 0.000 2.169 131 A HA -0.031 4.289 4.320 -0.000 0.000 0.212 131 A C 0.572 178.148 177.584 -0.012 0.000 1.153 131 A CA 0.487 52.516 52.037 -0.014 0.000 0.756 131 A CB -0.373 18.612 19.000 -0.025 0.000 0.813 131 A HN 0.671 nan 8.150 nan 0.000 0.471 132 N N -0.728 117.966 118.700 -0.009 0.000 2.814 132 N HA -0.125 4.615 4.740 -0.000 0.000 0.247 132 N C -0.870 174.631 175.510 -0.016 0.000 1.089 132 N CA 0.948 53.998 53.050 0.001 0.000 0.682 132 N CB -0.758 37.737 38.487 0.013 0.000 0.970 132 N HN 0.816 nan 8.380 nan 0.000 0.554 133 K N -0.461 119.914 120.400 -0.041 0.000 2.350 133 K HA 0.873 5.193 4.320 -0.000 0.000 0.241 133 K C -0.872 175.653 176.600 -0.124 0.000 0.994 133 K CA -0.896 55.348 56.287 -0.072 0.000 0.839 133 K CB 2.329 34.783 32.500 -0.078 0.000 1.244 133 K HN 0.093 nan 8.250 nan 0.000 0.443 134 A N 1.310 124.025 122.820 -0.175 0.000 2.499 134 A HA 0.457 4.776 4.320 -0.000 0.000 0.280 134 A C -1.195 176.186 177.584 -0.338 0.000 1.135 134 A CA -0.642 51.199 52.037 -0.326 0.000 0.744 134 A CB 1.160 19.941 19.000 -0.364 0.000 1.213 134 A HN 0.585 nan 8.150 nan 0.000 0.434 135 T N 3.194 117.548 114.554 -0.334 0.000 2.812 135 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 135 T C -0.669 173.850 174.700 -0.301 0.000 0.990 135 T CA -0.299 61.638 62.100 -0.272 0.000 0.960 135 T CB 0.826 69.579 68.868 -0.190 0.000 0.948 135 T HN 0.355 nan 8.240 nan 0.000 0.438 136 L N 3.191 124.222 121.223 -0.319 0.000 2.334 136 L HA 0.845 5.185 4.340 -0.000 0.000 0.273 136 L C -0.330 176.529 176.870 -0.019 0.000 1.013 136 L CA -0.823 53.876 54.840 -0.236 0.000 0.816 136 L CB 1.826 43.634 42.059 -0.420 0.000 1.278 136 L HN 0.404 nan 8.230 nan 0.000 0.431 137 V N 0.610 120.673 119.914 0.249 0.000 2.888 137 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 137 V C -1.266 175.147 176.094 0.532 0.000 1.114 137 V CA -0.654 61.870 62.300 0.373 0.000 0.940 137 V CB 2.444 34.345 31.823 0.129 0.000 1.021 137 V HN 0.854 nan 8.190 nan 0.000 0.426 138 c N 5.795 124.676 118.600 0.468 0.000 2.322 138 c HA 0.679 5.249 4.570 -0.000 0.000 0.324 138 c C -0.403 173.817 174.090 0.218 0.000 1.249 138 c CA -0.669 55.814 56.329 0.256 0.000 1.453 138 c CB 0.412 42.871 42.510 -0.086 0.000 2.145 138 c HN 0.786 nan 8.230 nan 0.000 0.466 139 L N 7.681 129.078 121.223 0.289 0.000 2.278 139 L HA 0.595 4.935 4.340 -0.000 0.000 0.287 139 L C -0.585 176.362 176.870 0.128 0.000 1.072 139 L CA 0.335 55.306 54.840 0.218 0.000 0.819 139 L CB 0.413 42.666 42.059 0.323 0.000 1.176 139 L HN 0.583 nan 8.230 nan 0.000 0.435 140 I N 5.053 125.670 120.570 0.079 0.000 2.347 140 I HA 0.405 4.575 4.170 -0.000 0.000 0.283 140 I C 0.298 176.493 176.117 0.131 0.000 1.058 140 I CA 0.271 61.572 61.300 0.001 0.000 1.202 140 I CB 1.031 38.959 38.000 -0.119 0.000 1.386 140 I HN 0.643 nan 8.210 nan 0.000 0.475 141 S N 3.239 119.027 115.700 0.147 0.000 2.715 141 S HA 0.437 4.907 4.470 -0.000 0.000 0.307 141 S C -0.179 174.597 174.600 0.293 0.000 1.119 141 S CA -0.480 57.859 58.200 0.232 0.000 0.937 141 S CB 0.915 64.204 63.200 0.147 0.000 1.150 141 S HN 0.672 nan 8.310 nan 0.000 0.521 142 D N 1.061 121.608 120.400 0.245 0.000 2.740 142 D HA -0.167 4.473 4.640 -0.000 0.000 0.231 142 D C -0.910 175.534 176.300 0.241 0.000 1.194 142 D CA 1.248 55.353 54.000 0.175 0.000 0.673 142 D CB -1.301 39.563 40.800 0.107 0.000 0.995 142 D HN 0.426 nan 8.370 nan 0.000 0.411 143 F N -0.436 119.536 119.950 0.037 0.000 2.507 143 F HA 0.633 5.160 4.527 -0.000 0.000 0.325 143 F C -1.096 174.831 175.800 0.213 0.000 1.116 143 F CA -1.603 56.373 58.000 -0.040 0.000 0.930 143 F CB 1.192 39.959 39.000 -0.388 0.000 1.146 143 F HN -0.084 nan 8.300 nan 0.000 0.447 144 Y N 5.384 125.787 120.300 0.172 0.000 2.350 144 Y HA 0.754 5.304 4.550 -0.000 0.000 0.338 144 Y C -3.046 173.028 175.900 0.290 0.000 0.961 144 Y CA -2.623 55.580 58.100 0.171 0.000 1.100 144 Y CB 2.524 41.068 38.460 0.140 0.000 1.179 144 Y HN 0.509 nan 8.280 nan 0.000 0.454 145 P HA 0.297 nan 4.420 nan 0.000 0.285 145 P C 0.245 177.189 177.300 -0.592 0.000 1.285 145 P CA -0.583 61.861 63.100 -1.093 0.000 0.854 145 P CB 1.401 32.357 31.700 -1.240 0.000 1.180 146 G N -0.227 107.812 108.800 -1.268 0.000 2.959 146 G HA2 0.130 4.090 3.960 -0.000 0.000 0.203 146 G HA3 0.130 4.090 3.960 -0.000 0.000 0.203 146 G C 0.498 175.267 174.900 -0.218 0.000 1.176 146 G CA 0.225 44.589 45.100 -1.227 0.000 0.860 146 G HN 0.723 nan 8.290 nan 0.000 0.507 147 A N -0.410 122.391 122.820 -0.031 0.000 2.328 147 A HA 0.701 5.021 4.320 -0.000 0.000 0.284 147 A C -0.774 176.966 177.584 0.260 0.000 1.160 147 A CA -0.431 51.647 52.037 0.068 0.000 0.818 147 A CB 1.649 20.603 19.000 -0.077 0.000 1.087 147 A HN 0.618 nan 8.150 nan 0.000 0.504 148 V N 2.357 122.343 119.914 0.119 0.000 2.882 148 V HA 0.551 4.670 4.120 -0.000 0.000 0.295 148 V C -0.757 175.294 176.094 -0.072 0.000 1.273 148 V CA -0.266 61.996 62.300 -0.063 0.000 0.949 148 V CB 2.703 34.217 31.823 -0.515 0.000 1.071 148 V HN 1.017 nan 8.190 nan 0.000 0.432 149 T N 5.090 119.593 114.554 -0.085 0.000 2.812 149 T HA 0.636 4.986 4.350 -0.000 0.000 0.282 149 T C -0.588 174.049 174.700 -0.105 0.000 0.990 149 T CA -0.408 61.649 62.100 -0.073 0.000 0.960 149 T CB 1.629 70.470 68.868 -0.044 0.000 0.948 149 T HN 0.499 nan 8.240 nan 0.000 0.438 150 V N 1.975 121.822 119.914 -0.112 0.000 2.617 150 V HA 0.910 5.029 4.120 -0.000 0.000 0.298 150 V C 0.124 176.128 176.094 -0.150 0.000 1.048 150 V CA -0.830 61.365 62.300 -0.175 0.000 0.964 150 V CB 1.330 33.040 31.823 -0.188 0.000 1.004 150 V HN 1.119 nan 8.190 nan 0.000 0.466 151 A N 3.200 125.877 122.820 -0.239 0.000 2.480 151 A HA 0.674 4.993 4.320 -0.000 0.000 0.289 151 A C -1.638 175.846 177.584 -0.168 0.000 1.044 151 A CA -0.604 51.359 52.037 -0.123 0.000 0.761 151 A CB 0.727 19.690 19.000 -0.061 0.000 1.289 151 A HN 0.748 nan 8.150 nan 0.000 0.401 152 W N 2.347 123.665 121.300 0.030 0.000 2.449 152 W HA 0.636 5.296 4.660 -0.000 0.000 0.331 152 W C 0.058 176.627 176.519 0.083 0.000 1.119 152 W CA -0.369 57.016 57.345 0.066 0.000 1.240 152 W CB 1.519 31.020 29.460 0.067 0.000 1.251 152 W HN 0.389 nan 8.180 nan 0.000 0.576 153 K N 2.150 122.784 120.400 0.391 0.000 2.292 153 K HA 0.667 4.987 4.320 -0.000 0.000 0.257 153 K C -0.767 176.005 176.600 0.287 0.000 0.940 153 K CA -0.996 55.442 56.287 0.252 0.000 0.811 153 K CB 1.807 34.399 32.500 0.153 0.000 1.120 153 K HN 0.489 nan 8.250 nan 0.000 0.428 154 A N 3.480 126.390 122.820 0.149 0.000 2.540 154 A HA 0.430 4.750 4.320 -0.000 0.000 0.340 154 A C -0.080 177.476 177.584 -0.045 0.000 1.424 154 A CA -0.221 51.769 52.037 -0.079 0.000 0.940 154 A CB -0.280 18.707 19.000 -0.022 0.000 1.149 154 A HN 0.826 nan 8.150 nan 0.000 0.505 155 D N 1.635 121.977 120.400 -0.097 0.000 4.635 155 D HA -0.243 4.397 4.640 -0.000 0.000 0.145 155 D C 1.381 177.686 176.300 0.008 0.000 0.678 155 D CA 2.435 56.413 54.000 -0.037 0.000 1.200 155 D CB -1.331 39.453 40.800 -0.027 0.000 0.687 155 D HN 0.781 nan 8.370 nan 0.000 0.557 156 G N -0.123 108.686 108.800 0.015 0.000 2.720 156 G HA2 0.230 4.190 3.960 -0.000 0.000 0.204 156 G HA3 0.230 4.190 3.960 -0.000 0.000 0.204 156 G C 0.392 175.314 174.900 0.037 0.000 1.113 156 G CA 0.858 45.971 45.100 0.023 0.000 0.805 156 G HN 0.392 nan 8.290 nan 0.000 0.536 157 S N 2.353 118.078 115.700 0.041 0.000 2.537 157 S HA 0.356 4.826 4.470 -0.000 0.000 0.286 157 S C -2.428 172.214 174.600 0.071 0.000 1.299 157 S CA -0.638 57.593 58.200 0.050 0.000 1.067 157 S CB 1.305 64.537 63.200 0.052 0.000 0.864 157 S HN 0.053 nan 8.310 nan 0.000 0.494 158 P HA 0.186 nan 4.420 nan 0.000 0.276 158 P C -0.911 176.447 177.300 0.097 0.000 1.264 158 P CA -0.175 62.975 63.100 0.083 0.000 0.769 158 P CB 0.532 32.267 31.700 0.059 0.000 0.840 159 V N 5.376 125.375 119.914 0.142 0.000 2.417 159 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 159 V C -0.722 175.454 176.094 0.136 0.000 1.024 159 V CA -0.656 61.722 62.300 0.130 0.000 0.861 159 V CB 1.291 33.201 31.823 0.146 0.000 0.985 159 V HN 0.399 nan 8.190 nan 0.000 0.436 160 K N 5.923 126.370 120.400 0.078 0.000 2.345 160 K HA 0.964 5.284 4.320 -0.000 0.000 0.255 160 K C -0.179 176.424 176.600 0.005 0.000 0.934 160 K CA 0.076 56.394 56.287 0.051 0.000 0.801 160 K CB 2.164 34.691 32.500 0.045 0.000 1.137 160 K HN 0.815 nan 8.250 nan 0.000 0.424 161 A N 1.250 124.048 122.820 -0.037 0.000 4.087 161 A HA 0.666 4.986 4.320 -0.000 0.000 0.137 161 A C -0.433 177.091 177.584 -0.100 0.000 1.114 161 A CA -0.294 51.706 52.037 -0.061 0.000 2.001 161 A CB -0.394 18.564 19.000 -0.069 0.000 2.638 161 A HN 0.716 nan 8.150 nan 0.000 1.123 162 G N 1.011 109.730 108.800 -0.135 0.000 2.690 162 G HA2 0.497 4.457 3.960 -0.000 0.000 0.294 162 G HA3 0.497 4.457 3.960 -0.000 0.000 0.294 162 G C 0.193 174.923 174.900 -0.284 0.000 0.793 162 G CA 0.764 45.756 45.100 -0.181 0.000 1.818 162 G HN 1.771 nan 8.290 nan 0.000 0.515 163 V N -0.444 119.319 119.914 -0.252 0.000 2.778 163 V HA 0.326 4.446 4.120 -0.000 0.000 0.356 163 V C 0.020 175.992 176.094 -0.202 0.000 1.283 163 V CA -1.055 61.106 62.300 -0.232 0.000 1.247 163 V CB 0.137 31.941 31.823 -0.032 0.000 1.408 163 V HN 0.377 nan 8.190 nan 0.000 0.620 164 E N 1.755 121.652 120.200 -0.504 0.000 2.498 164 E HA 0.196 4.545 4.350 -0.000 0.000 0.252 164 E C -0.052 176.380 176.600 -0.279 0.000 1.025 164 E CA 0.591 56.694 56.400 -0.495 0.000 0.938 164 E CB 0.933 30.122 29.700 -0.851 0.000 0.947 164 E HN 0.609 nan 8.360 nan 0.000 0.478 165 T N 2.354 116.874 114.554 -0.057 0.000 2.809 165 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 165 T C 0.265 175.005 174.700 0.066 0.000 0.992 165 T CA -0.808 61.322 62.100 0.050 0.000 0.957 165 T CB 1.267 70.168 68.868 0.055 0.000 0.942 165 T HN 0.469 nan 8.240 nan 0.000 0.439 166 T N 0.944 115.561 114.554 0.106 0.000 2.899 166 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 166 T C -0.001 174.764 174.700 0.108 0.000 1.004 166 T CA -1.075 61.088 62.100 0.105 0.000 1.043 166 T CB 0.395 69.335 68.868 0.121 0.000 1.013 166 T HN 0.403 nan 8.240 nan 0.000 0.518 167 K N 1.735 122.196 120.400 0.102 0.000 2.218 167 K HA 0.486 4.806 4.320 -0.000 0.000 0.276 167 K C -2.823 173.868 176.600 0.152 0.000 1.022 167 K CA -2.006 54.350 56.287 0.115 0.000 0.946 167 K CB -0.642 31.912 32.500 0.091 0.000 1.000 167 K HN 0.318 nan 8.250 nan 0.000 0.468 168 P HA 0.151 nan 4.420 nan 0.000 0.273 168 P C -0.852 176.618 177.300 0.284 0.000 1.428 168 P CA -0.224 63.049 63.100 0.289 0.000 0.995 168 P CB 0.823 32.745 31.700 0.370 0.000 1.286 169 S N 3.052 118.845 115.700 0.156 0.000 2.569 169 S HA 0.052 4.521 4.470 -0.000 0.000 0.274 169 S C 0.585 175.122 174.600 -0.105 0.000 1.353 169 S CA -0.063 58.164 58.200 0.045 0.000 1.023 169 S CB 0.229 63.438 63.200 0.014 0.000 0.876 169 S HN 0.268 nan 8.310 nan 0.000 0.540 170 K N 2.451 122.711 120.400 -0.234 0.000 2.227 170 K HA 0.143 4.463 4.320 -0.000 0.000 0.280 170 K C -0.051 176.357 176.600 -0.320 0.000 1.041 170 K CA -0.084 55.913 56.287 -0.483 0.000 0.905 170 K CB 1.066 33.339 32.500 -0.379 0.000 1.068 170 K HN 0.583 nan 8.250 nan 0.000 0.470 171 Q N 2.135 121.733 119.800 -0.338 0.000 2.842 171 Q HA 0.068 4.408 4.340 -0.000 0.000 0.323 171 Q C -0.876 175.030 176.000 -0.158 0.000 1.111 171 Q CA -0.049 55.639 55.803 -0.192 0.000 1.047 171 Q CB 0.028 28.684 28.738 -0.136 0.000 1.280 171 Q HN 0.725 nan 8.270 nan 0.000 0.475 172 S N 1.546 117.145 115.700 -0.169 0.000 3.533 172 S HA -0.300 4.170 4.470 -0.000 0.000 0.347 172 S C -0.339 174.182 174.600 -0.132 0.000 1.101 172 S CA 1.462 59.577 58.200 -0.140 0.000 1.009 172 S CB -2.230 60.915 63.200 -0.092 0.000 0.916 172 S HN 1.078 nan 8.310 nan 0.000 0.496 173 N N -1.900 116.698 118.700 -0.169 0.000 4.457 173 N HA 0.037 4.777 4.740 -0.000 0.000 0.224 173 N C -1.211 174.186 175.510 -0.189 0.000 1.216 173 N CA -0.463 52.499 53.050 -0.147 0.000 0.711 173 N CB -0.304 38.125 38.487 -0.097 0.000 1.592 173 N HN 0.021 nan 8.380 nan 0.000 0.412 174 N N -0.719 117.883 118.700 -0.162 0.000 3.209 174 N HA 0.228 4.967 4.740 -0.000 0.000 0.309 174 N C -1.348 174.120 175.510 -0.070 0.000 1.384 174 N CA -0.275 52.672 53.050 -0.172 0.000 1.173 174 N CB 0.159 38.569 38.487 -0.128 0.000 1.460 174 N HN 0.222 nan 8.380 nan 0.000 0.534 175 K N 0.763 121.093 120.400 -0.116 0.000 2.267 175 K HA 0.325 4.644 4.320 -0.000 0.000 0.246 175 K C -0.982 175.500 176.600 -0.196 0.000 0.954 175 K CA -0.511 55.772 56.287 -0.006 0.000 0.824 175 K CB 1.405 33.903 32.500 -0.004 0.000 1.167 175 K HN 0.095 nan 8.250 nan 0.000 0.431 176 Y N -0.481 119.609 120.300 -0.351 0.000 2.654 176 Y HA 0.651 5.201 4.550 -0.000 0.000 0.327 176 Y C -0.161 175.562 175.900 -0.294 0.000 1.122 176 Y CA -0.760 57.025 58.100 -0.525 0.000 1.227 176 Y CB 2.011 39.856 38.460 -1.025 0.000 1.370 176 Y HN 0.626 nan 8.280 nan 0.000 0.528 177 A N 0.295 123.200 122.820 0.142 0.000 2.530 177 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 177 A C -1.746 176.036 177.584 0.331 0.000 1.059 177 A CA -0.072 52.166 52.037 0.336 0.000 0.782 177 A CB 0.424 19.517 19.000 0.154 0.000 1.301 177 A HN 1.044 nan 8.150 nan 0.000 0.394 178 A N 1.067 124.100 122.820 0.355 0.000 2.479 178 A HA 0.999 5.319 4.320 -0.000 0.000 0.296 178 A C -0.032 177.645 177.584 0.155 0.000 1.121 178 A CA 0.043 52.219 52.037 0.231 0.000 0.743 178 A CB 1.481 20.622 19.000 0.235 0.000 1.323 178 A HN 2.318 nan 8.150 nan 0.000 0.415 179 S N -0.221 115.563 115.700 0.140 0.000 2.568 179 S HA 0.838 5.308 4.470 -0.000 0.000 0.293 179 S C -0.478 174.236 174.600 0.190 0.000 1.089 179 S CA -0.434 57.857 58.200 0.151 0.000 0.945 179 S CB 1.712 64.995 63.200 0.138 0.000 1.077 179 S HN 1.319 nan 8.310 nan 0.000 0.485 180 S N 0.962 116.812 115.700 0.250 0.000 2.548 180 S HA 0.819 5.288 4.470 -0.000 0.000 0.286 180 S C -1.903 173.040 174.600 0.572 0.000 1.098 180 S CA -0.720 57.688 58.200 0.347 0.000 0.930 180 S CB 1.003 64.351 63.200 0.246 0.000 1.070 180 S HN 1.158 nan 8.310 nan 0.000 0.480 181 Y N 1.937 122.427 120.300 0.317 0.000 2.390 181 Y HA 0.592 5.141 4.550 -0.000 0.000 0.324 181 Y C -1.830 173.936 175.900 -0.223 0.000 1.151 181 Y CA -1.086 57.062 58.100 0.080 0.000 1.053 181 Y CB 0.382 38.842 38.460 -0.000 0.000 1.277 181 Y HN 0.522 nan 8.280 nan 0.000 0.432 182 L N 4.194 125.075 121.223 -0.571 0.000 2.290 182 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 182 L C -0.038 176.591 176.870 -0.400 0.000 1.078 182 L CA -0.382 53.991 54.840 -0.778 0.000 0.815 182 L CB 1.360 42.589 42.059 -1.384 0.000 1.162 182 L HN 0.857 nan 8.230 nan 0.000 0.435 183 S N 5.041 120.564 115.700 -0.295 0.000 2.457 183 S HA 0.689 5.159 4.470 -0.000 0.000 0.289 183 S C -0.358 174.108 174.600 -0.223 0.000 1.163 183 S CA -0.415 57.679 58.200 -0.175 0.000 1.078 183 S CB 0.667 63.812 63.200 -0.091 0.000 0.987 183 S HN 0.383 nan 8.310 nan 0.000 0.482 184 L N 1.960 123.056 121.223 -0.211 0.000 2.491 184 L HA 0.613 4.953 4.340 -0.000 0.000 0.254 184 L C -0.247 176.558 176.870 -0.108 0.000 1.048 184 L CA -0.981 53.752 54.840 -0.177 0.000 0.855 184 L CB 2.594 44.491 42.059 -0.270 0.000 1.466 184 L HN 0.591 nan 8.230 nan 0.000 0.409 185 T N -3.491 111.041 114.554 -0.036 0.000 2.888 185 T HA 0.374 4.724 4.350 -0.000 0.000 0.284 185 T C -2.295 172.458 174.700 0.087 0.000 1.017 185 T CA -2.041 60.065 62.100 0.009 0.000 1.022 185 T CB 1.833 70.720 68.868 0.031 0.000 1.013 185 T HN 0.243 nan 8.240 nan 0.000 0.465 186 P HA -0.202 nan 4.420 nan 0.000 0.219 186 P C 0.997 178.477 177.300 0.301 0.000 1.151 186 P CA 1.340 64.581 63.100 0.234 0.000 0.850 186 P CB 0.152 31.942 31.700 0.150 0.000 0.784 187 E N -0.957 119.359 120.200 0.193 0.000 2.014 187 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 187 E C 2.200 178.933 176.600 0.221 0.000 0.980 187 E CA 0.935 57.434 56.400 0.166 0.000 0.807 187 E CB -0.912 28.854 29.700 0.108 0.000 0.770 187 E HN 0.285 nan 8.360 nan 0.000 0.451 188 Q N -0.047 119.878 119.800 0.210 0.000 2.133 188 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 188 Q C 1.803 178.051 176.000 0.413 0.000 0.991 188 Q CA 1.499 57.445 55.803 0.239 0.000 0.867 188 Q CB -0.341 28.469 28.738 0.121 0.000 0.911 188 Q HN 0.472 nan 8.270 nan 0.000 0.417 189 W N 1.491 122.883 121.300 0.152 0.000 2.248 189 W HA -0.289 4.371 4.660 -0.000 0.000 0.328 189 W C 1.337 178.023 176.519 0.279 0.000 1.251 189 W CA 1.248 58.718 57.345 0.207 0.000 1.178 189 W CB -0.094 29.421 29.460 0.092 0.000 1.167 189 W HN -0.022 nan 8.180 nan 0.000 0.460 190 K N 0.561 121.019 120.400 0.097 0.000 2.589 190 K HA -0.059 4.261 4.320 -0.000 0.000 0.192 190 K C 1.523 178.090 176.600 -0.055 0.000 1.029 190 K CA 0.950 57.118 56.287 -0.198 0.000 1.031 190 K CB -0.186 32.209 32.500 -0.176 0.000 0.821 190 K HN 0.106 nan 8.250 nan 0.000 0.502 191 S N -0.438 115.334 115.700 0.120 0.000 2.605 191 S HA 0.050 4.520 4.470 -0.000 0.000 0.217 191 S C -0.168 174.217 174.600 -0.357 0.000 0.958 191 S CA -0.331 57.866 58.200 -0.005 0.000 0.919 191 S CB -0.197 63.065 63.200 0.103 0.000 0.780 191 S HN 0.228 nan 8.310 nan 0.000 0.507 192 H N 0.239 119.244 119.070 -0.109 0.000 2.759 192 H HA 0.501 5.057 4.556 -0.000 0.000 0.354 192 H C 0.743 175.941 175.328 -0.216 0.000 1.074 192 H CA -0.926 55.008 56.048 -0.191 0.000 1.226 192 H CB 1.187 30.735 29.762 -0.357 0.000 1.648 192 H HN -0.106 nan 8.280 nan 0.000 0.529 193 R N 1.193 121.607 120.500 -0.144 0.000 2.143 193 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 193 R C 0.554 176.805 176.300 -0.082 0.000 1.126 193 R CA 2.184 58.217 56.100 -0.112 0.000 0.927 193 R CB -0.061 30.186 30.300 -0.088 0.000 0.860 193 R HN 0.664 nan 8.270 nan 0.000 0.433 194 S N -2.607 113.050 115.700 -0.071 0.000 2.851 194 S HA 0.540 5.010 4.470 -0.000 0.000 0.313 194 S C -1.413 173.175 174.600 -0.021 0.000 1.163 194 S CA -0.941 57.274 58.200 0.025 0.000 0.850 194 S CB 1.609 64.841 63.200 0.053 0.000 1.245 194 S HN 0.165 nan 8.310 nan 0.000 0.558 195 Y N -0.657 119.777 120.300 0.224 0.000 2.519 195 Y HA 0.682 5.232 4.550 -0.000 0.000 0.336 195 Y C -0.250 175.821 175.900 0.285 0.000 1.089 195 Y CA -0.430 57.837 58.100 0.277 0.000 1.025 195 Y CB 2.520 41.177 38.460 0.329 0.000 1.318 195 Y HN 0.851 nan 8.280 nan 0.000 0.452 196 S N 0.845 116.827 115.700 0.469 0.000 2.599 196 S HA 0.553 5.023 4.470 -0.000 0.000 0.287 196 S C -1.592 173.081 174.600 0.121 0.000 1.105 196 S CA -0.651 57.703 58.200 0.257 0.000 0.899 196 S CB 1.867 65.142 63.200 0.125 0.000 1.100 196 S HN 0.709 nan 8.310 nan 0.000 0.482 197 c N 3.646 122.125 118.600 -0.201 0.000 2.816 197 c HA 0.452 5.022 4.570 -0.000 0.000 0.255 197 c C -0.056 173.815 174.090 -0.366 0.000 1.141 197 c CA -0.454 55.476 56.329 -0.666 0.000 1.554 197 c CB -1.115 40.786 42.510 -1.015 0.000 1.778 197 c HN 0.911 nan 8.230 nan 0.000 0.429 198 Q N 3.107 122.748 119.800 -0.266 0.000 2.286 198 Q HA 0.449 4.789 4.340 -0.000 0.000 0.267 198 Q C -0.998 174.882 176.000 -0.201 0.000 1.028 198 Q CA 0.350 56.051 55.803 -0.170 0.000 0.901 198 Q CB 0.896 29.575 28.738 -0.099 0.000 1.183 198 Q HN 0.689 nan 8.270 nan 0.000 0.392 199 V N 4.135 123.945 119.914 -0.174 0.000 2.443 199 V HA 0.283 4.403 4.120 -0.000 0.000 0.293 199 V C -0.205 175.812 176.094 -0.128 0.000 1.021 199 V CA -0.557 61.633 62.300 -0.183 0.000 0.848 199 V CB 1.891 33.579 31.823 -0.225 0.000 0.998 199 V HN 0.786 nan 8.190 nan 0.000 0.424 200 T N 3.874 118.367 114.554 -0.102 0.000 2.797 200 T HA 0.644 4.994 4.350 -0.000 0.000 0.279 200 T C -1.113 173.580 174.700 -0.012 0.000 0.991 200 T CA -0.363 61.706 62.100 -0.052 0.000 0.979 200 T CB 0.506 69.347 68.868 -0.045 0.000 0.943 200 T HN 0.928 nan 8.240 nan 0.000 0.444 201 H N 2.747 121.751 119.070 -0.110 0.000 3.224 201 H HA 0.403 4.959 4.556 -0.000 0.000 0.331 201 H C -0.252 175.049 175.328 -0.045 0.000 1.002 201 H CA -0.202 55.790 56.048 -0.094 0.000 1.473 201 H CB 0.764 30.438 29.762 -0.147 0.000 1.830 201 H HN 0.771 nan 8.280 nan 0.000 0.485 202 E N 3.714 123.744 120.200 -0.283 0.000 2.320 202 E HA -0.215 4.134 4.350 -0.000 0.000 0.234 202 E C 1.170 177.723 176.600 -0.078 0.000 1.183 202 E CA 1.970 58.227 56.400 -0.238 0.000 0.713 202 E CB -1.356 28.151 29.700 -0.322 0.000 1.226 202 E HN 1.246 nan 8.360 nan 0.000 0.382 203 G N -1.639 107.129 108.800 -0.054 0.000 2.420 203 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.221 203 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.221 203 G C 0.266 175.163 174.900 -0.005 0.000 1.117 203 G CA 0.128 45.213 45.100 -0.025 0.000 0.657 203 G HN 1.013 nan 8.290 nan 0.000 0.512 204 S N 1.705 117.416 115.700 0.019 0.000 2.505 204 S HA 0.563 5.033 4.470 -0.000 0.000 0.276 204 S C -0.044 174.567 174.600 0.017 0.000 1.274 204 S CA 0.402 58.619 58.200 0.028 0.000 1.053 204 S CB 1.721 64.952 63.200 0.051 0.000 0.919 204 S HN 0.615 nan 8.310 nan 0.000 0.490 205 T N 3.233 117.785 114.554 -0.005 0.000 2.794 205 T HA 0.558 4.907 4.350 -0.000 0.000 0.280 205 T C -0.225 174.457 174.700 -0.031 0.000 0.987 205 T CA -0.563 61.522 62.100 -0.024 0.000 0.993 205 T CB 1.041 69.892 68.868 -0.028 0.000 0.939 205 T HN 0.464 nan 8.240 nan 0.000 0.449 206 V N 2.746 122.629 119.914 -0.051 0.000 2.769 206 V HA 0.695 4.815 4.120 -0.000 0.000 0.312 206 V C -0.288 175.761 176.094 -0.075 0.000 1.061 206 V CA -0.826 61.439 62.300 -0.057 0.000 0.931 206 V CB 2.034 33.815 31.823 -0.069 0.000 1.010 206 V HN 0.923 nan 8.190 nan 0.000 0.433 207 E N 2.998 123.160 120.200 -0.063 0.000 2.349 207 E HA 0.373 4.723 4.350 -0.000 0.000 0.290 207 E C -1.623 174.948 176.600 -0.049 0.000 0.901 207 E CA -0.736 55.622 56.400 -0.070 0.000 0.800 207 E CB 1.730 31.398 29.700 -0.053 0.000 1.303 207 E HN 0.542 nan 8.360 nan 0.000 0.397 208 K N 2.039 122.401 120.400 -0.062 0.000 2.166 208 K HA 0.558 4.878 4.320 -0.000 0.000 0.245 208 K C -0.631 175.982 176.600 0.021 0.000 0.967 208 K CA -0.679 55.593 56.287 -0.025 0.000 0.863 208 K CB 2.030 34.507 32.500 -0.038 0.000 1.107 208 K HN 0.518 nan 8.250 nan 0.000 0.436 209 T N 0.109 114.695 114.554 0.054 0.000 2.876 209 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 209 T C -0.693 174.090 174.700 0.138 0.000 1.014 209 T CA -0.667 61.499 62.100 0.110 0.000 0.986 209 T CB 1.964 70.879 68.868 0.079 0.000 1.021 209 T HN 0.173 nan 8.240 nan 0.000 0.458 210 V N 1.556 121.605 119.914 0.226 0.000 2.735 210 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 210 V C -0.719 175.543 176.094 0.281 0.000 1.061 210 V CA -0.681 61.780 62.300 0.269 0.000 0.913 210 V CB 1.884 33.916 31.823 0.347 0.000 1.005 210 V HN 1.164 nan 8.190 nan 0.000 0.428 211 A N 5.438 128.381 122.820 0.204 0.000 2.371 211 A HA 0.820 5.140 4.320 -0.000 0.000 0.311 211 A C -2.163 175.424 177.584 0.004 0.000 1.068 211 A CA -1.573 50.503 52.037 0.064 0.000 0.744 211 A CB 1.673 20.683 19.000 0.017 0.000 1.239 211 A HN 0.626 nan 8.150 nan 0.000 0.435 212 P HA -0.131 nan 4.420 nan 0.000 0.217 212 P C 0.829 178.055 177.300 -0.125 0.000 1.148 212 P CA 1.844 64.644 63.100 -0.501 0.000 0.834 212 P CB -0.246 30.938 31.700 -0.860 0.000 0.783 213 T N -1.249 113.258 114.554 -0.078 0.000 2.891 213 T HA 0.252 4.602 4.350 -0.000 0.000 0.258 213 T C -0.063 174.665 174.700 0.047 0.000 0.942 213 T CA -0.229 61.865 62.100 -0.010 0.000 1.200 213 T CB -0.482 68.376 68.868 -0.016 0.000 0.922 213 T HN 0.149 nan 8.240 nan 0.000 0.585 214 E N 1.503 121.752 120.200 0.081 0.000 2.423 214 E HA 0.367 4.717 4.350 -0.000 0.000 0.280 214 E C -1.069 175.592 176.600 0.101 0.000 1.030 214 E CA -1.047 55.416 56.400 0.105 0.000 0.812 214 E CB 0.657 30.450 29.700 0.155 0.000 1.313 214 E HN 0.470 nan 8.360 nan 0.000 0.456 215 C N 2.976 122.328 119.300 0.087 0.000 2.882 215 C HA 0.523 4.983 4.460 -0.000 0.000 0.492 215 C C 0.295 175.340 174.990 0.092 0.000 1.279 215 C CA -0.045 59.019 59.018 0.076 0.000 1.551 215 C CB -2.722 25.051 27.740 0.055 0.000 2.037 215 C HN 0.497 nan 8.230 nan 0.000 0.625 216 S N 0.000 115.779 115.700 0.131 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.283 58.200 0.139 0.000 1.107 216 S CB 0.000 63.295 63.200 0.159 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517