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 1c12_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFKGLIYH DATA SEQUENCE GTNLEDGVPS RFSGSGSGAD YSLTISSLES EDFADYYcVQ YVQFPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.023 54.000 0.039 0.000 0.868 1 D CB 0.000 40.826 40.800 0.044 0.000 0.688 2 I N 1.194 121.779 120.570 0.025 0.000 2.379 2 I HA 0.103 4.272 4.170 -0.001 0.000 0.290 2 I C 0.673 176.789 176.117 -0.001 0.000 1.063 2 I CA -0.095 61.205 61.300 -0.002 0.000 1.351 2 I CB 0.727 38.713 38.000 -0.022 0.000 1.410 2 I HN 0.262 nan 8.210 nan 0.000 0.505 3 E N 7.749 127.947 120.200 -0.004 0.000 1.941 3 E HA 0.201 4.551 4.350 -0.001 0.000 0.275 3 E C -0.952 175.643 176.600 -0.008 0.000 1.113 3 E CA -0.531 55.876 56.400 0.012 0.000 0.878 3 E CB 0.564 30.280 29.700 0.028 0.000 1.070 3 E HN 0.469 nan 8.360 nan 0.000 0.399 4 L N 4.539 125.762 121.223 -0.000 0.000 2.260 4 L HA 0.247 4.587 4.340 -0.001 0.000 0.289 4 L C 0.109 177.011 176.870 0.054 0.000 1.057 4 L CA -0.091 54.744 54.840 -0.009 0.000 0.811 4 L CB 1.234 43.262 42.059 -0.051 0.000 1.184 4 L HN 0.484 nan 8.230 nan 0.000 0.429 5 T N 3.972 118.580 114.554 0.090 0.000 2.771 5 T HA 0.373 4.723 4.350 -0.001 0.000 0.281 5 T C 0.018 174.807 174.700 0.150 0.000 0.982 5 T CA -0.451 61.726 62.100 0.129 0.000 0.978 5 T CB 1.526 70.488 68.868 0.156 0.000 0.930 5 T HN 0.468 nan 8.240 nan 0.000 0.447 6 Q N 1.684 121.571 119.800 0.145 0.000 2.257 6 Q HA 0.746 5.086 4.340 -0.001 0.000 0.262 6 Q C -0.641 175.444 176.000 0.142 0.000 0.997 6 Q CA -0.917 54.989 55.803 0.170 0.000 0.873 6 Q CB 1.932 30.784 28.738 0.189 0.000 1.312 6 Q HN 0.784 nan 8.270 nan 0.000 0.450 7 S N 0.110 115.896 115.700 0.143 0.000 2.542 7 S HA 0.556 5.025 4.470 -0.001 0.000 0.276 7 S C -2.859 171.795 174.600 0.090 0.000 1.148 7 S CA -1.226 57.034 58.200 0.099 0.000 0.886 7 S CB 1.830 65.076 63.200 0.076 0.000 1.109 7 S HN 0.374 nan 8.310 nan 0.000 0.458 8 P HA 0.284 nan 4.420 nan 0.000 0.277 8 P C 0.734 178.074 177.300 0.067 0.000 1.276 8 P CA -0.524 62.609 63.100 0.055 0.000 0.788 8 P CB 0.681 32.404 31.700 0.038 0.000 1.114 9 S N -1.726 114.007 115.700 0.056 0.000 2.528 9 S HA 0.149 4.619 4.470 -0.001 0.000 0.219 9 S C 0.753 175.383 174.600 0.051 0.000 0.985 9 S CA 0.384 58.618 58.200 0.056 0.000 0.914 9 S CB -0.694 62.533 63.200 0.045 0.000 0.776 9 S HN 0.809 nan 8.310 nan 0.000 0.526 10 S N 0.336 116.066 115.700 0.051 0.000 2.645 10 S HA 0.620 5.089 4.470 -0.001 0.000 0.268 10 S C -1.248 173.389 174.600 0.063 0.000 1.110 10 S CA -0.884 57.353 58.200 0.061 0.000 0.823 10 S CB 0.969 64.201 63.200 0.053 0.000 1.091 10 S HN 0.967 nan 8.310 nan 0.000 0.466 11 M N 0.190 119.842 119.600 0.086 0.000 2.346 11 M HA 0.547 5.026 4.480 -0.001 0.000 0.287 11 M C -1.854 174.529 176.300 0.138 0.000 1.100 11 M CA -0.482 54.869 55.300 0.086 0.000 0.950 11 M CB 1.727 34.356 32.600 0.049 0.000 1.815 11 M HN 0.457 nan 8.290 nan 0.000 0.497 12 S N 3.188 118.978 115.700 0.150 0.000 2.416 12 S HA 0.678 5.148 4.470 -0.001 0.000 0.287 12 S C -0.142 174.569 174.600 0.185 0.000 1.139 12 S CA -0.587 57.741 58.200 0.212 0.000 1.058 12 S CB 0.592 63.934 63.200 0.235 0.000 0.967 12 S HN 0.701 nan 8.310 nan 0.000 0.495 13 V N 0.913 120.972 119.914 0.242 0.000 3.078 13 V HA 0.763 4.883 4.120 -0.001 0.000 0.311 13 V C -0.177 176.095 176.094 0.297 0.000 1.138 13 V CA -0.975 61.449 62.300 0.207 0.000 1.007 13 V CB 1.873 33.764 31.823 0.112 0.000 1.045 13 V HN 0.583 nan 8.190 nan 0.000 0.432 14 S N 1.820 117.638 115.700 0.197 0.000 2.654 14 S HA 0.741 5.211 4.470 -0.001 0.000 0.283 14 S C -0.316 174.425 174.600 0.235 0.000 1.180 14 S CA -0.538 57.770 58.200 0.179 0.000 1.021 14 S CB 1.371 64.619 63.200 0.080 0.000 1.018 14 S HN 0.694 nan 8.310 nan 0.000 0.532 15 L N 2.133 123.482 121.223 0.209 0.000 2.499 15 L HA 0.366 4.706 4.340 -0.001 0.000 0.273 15 L C 1.430 178.355 176.870 0.092 0.000 1.195 15 L CA 1.580 56.539 54.840 0.199 0.000 0.882 15 L CB -0.167 41.969 42.059 0.128 0.000 1.133 15 L HN 1.047 nan 8.230 nan 0.000 0.483 16 G N 1.269 110.103 108.800 0.056 0.000 2.194 16 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.236 16 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.236 16 G C 0.157 175.049 174.900 -0.014 0.000 0.987 16 G CA -0.066 45.041 45.100 0.011 0.000 0.635 16 G HN 0.562 nan 8.290 nan 0.000 0.520 17 D N 0.659 121.053 120.400 -0.011 0.000 2.354 17 D HA 0.582 5.221 4.640 -0.001 0.000 0.247 17 D C 0.309 176.555 176.300 -0.089 0.000 1.138 17 D CA 0.448 54.426 54.000 -0.036 0.000 0.958 17 D CB 0.968 41.759 40.800 -0.016 0.000 1.144 17 D HN 0.032 nan 8.370 nan 0.000 0.458 18 T N 0.502 114.998 114.554 -0.096 0.000 2.794 18 T HA 0.485 4.835 4.350 -0.001 0.000 0.280 18 T C -0.335 174.279 174.700 -0.143 0.000 0.987 18 T CA -0.525 61.493 62.100 -0.136 0.000 0.993 18 T CB 1.149 69.947 68.868 -0.116 0.000 0.939 18 T HN -0.037 nan 8.240 nan 0.000 0.449 19 V N 2.492 122.286 119.914 -0.200 0.000 2.680 19 V HA 0.744 4.863 4.120 -0.001 0.000 0.309 19 V C -0.251 175.707 176.094 -0.226 0.000 1.052 19 V CA -0.693 61.488 62.300 -0.198 0.000 0.908 19 V CB 2.273 33.957 31.823 -0.231 0.000 1.001 19 V HN 0.841 nan 8.190 nan 0.000 0.431 20 S N 4.533 120.126 115.700 -0.179 0.000 2.561 20 S HA 0.746 5.215 4.470 -0.001 0.000 0.303 20 S C -1.024 173.487 174.600 -0.149 0.000 1.110 20 S CA -0.490 57.600 58.200 -0.183 0.000 1.034 20 S CB 0.678 63.800 63.200 -0.130 0.000 1.010 20 S HN 0.509 nan 8.310 nan 0.000 0.482 21 I N 4.058 124.507 120.570 -0.201 0.000 2.441 21 I HA 0.468 4.637 4.170 -0.001 0.000 0.295 21 I C 0.196 176.321 176.117 0.014 0.000 0.994 21 I CA -0.654 60.594 61.300 -0.087 0.000 1.144 21 I CB 2.375 40.303 38.000 -0.119 0.000 1.314 21 I HN 0.660 nan 8.210 nan 0.000 0.445 22 T N 1.330 115.994 114.554 0.184 0.000 2.908 22 T HA 0.635 4.985 4.350 -0.001 0.000 0.290 22 T C -0.859 174.082 174.700 0.401 0.000 1.034 22 T CA -0.687 61.590 62.100 0.295 0.000 1.010 22 T CB 1.737 70.705 68.868 0.167 0.000 1.068 22 T HN 0.585 nan 8.240 nan 0.000 0.481 23 c N 2.622 121.481 118.600 0.431 0.000 2.482 23 c HA 0.631 5.200 4.570 -0.001 0.000 0.317 23 c C -0.716 173.544 174.090 0.284 0.000 1.197 23 c CA -0.626 55.872 56.329 0.282 0.000 1.432 23 c CB 0.645 43.206 42.510 0.085 0.000 2.062 23 c HN 1.099 nan 8.230 nan 0.000 0.471 24 H N 2.545 121.690 119.070 0.125 0.000 2.505 24 H HA 0.681 5.236 4.556 -0.001 0.000 0.338 24 H C -0.593 174.784 175.328 0.080 0.000 1.057 24 H CA -0.115 55.994 56.048 0.101 0.000 1.202 24 H CB 1.752 31.554 29.762 0.067 0.000 1.466 24 H HN 0.827 nan 8.280 nan 0.000 0.499 25 A N 3.008 125.574 122.820 -0.424 0.000 2.303 25 A HA 0.234 4.554 4.320 -0.001 0.000 0.317 25 A C 1.070 178.342 177.584 -0.520 0.000 1.149 25 A CA -0.166 51.667 52.037 -0.339 0.000 0.822 25 A CB 0.477 19.393 19.000 -0.139 0.000 1.131 25 A HN 0.842 nan 8.150 nan 0.000 0.493 26 S N 0.509 116.057 115.700 -0.254 0.000 2.723 26 S HA 0.167 4.636 4.470 -0.001 0.000 0.231 26 S C 0.351 174.899 174.600 -0.087 0.000 0.967 26 S CA 0.680 58.798 58.200 -0.137 0.000 0.958 26 S CB -0.974 62.201 63.200 -0.041 0.000 0.778 26 S HN 1.005 nan 8.310 nan 0.000 0.537 27 Q N -1.985 117.748 119.800 -0.111 0.000 2.900 27 Q HA 0.447 4.786 4.340 -0.001 0.000 0.297 27 Q C -0.503 175.470 176.000 -0.046 0.000 0.889 27 Q CA -0.975 54.796 55.803 -0.054 0.000 0.777 27 Q CB 0.067 28.785 28.738 -0.033 0.000 1.518 27 Q HN 0.141 nan 8.270 nan 0.000 0.430 28 G N 1.277 110.065 108.800 -0.020 0.000 2.299 28 G HA2 0.384 4.343 3.960 -0.001 0.000 0.256 28 G HA3 0.384 4.343 3.960 -0.001 0.000 0.256 28 G C 0.586 175.481 174.900 -0.009 0.000 1.259 28 G CA -0.180 44.919 45.100 -0.001 0.000 0.943 28 G HN 0.672 nan 8.290 nan 0.000 0.479 29 I N -0.365 120.215 120.570 0.016 0.000 3.976 29 I HA 0.265 4.435 4.170 -0.001 0.000 0.337 29 I C 0.805 176.870 176.117 -0.086 0.000 1.359 29 I CA -0.270 60.990 61.300 -0.067 0.000 1.098 29 I CB 0.087 37.993 38.000 -0.156 0.000 1.027 29 I HN 0.343 nan 8.210 nan 0.000 0.394 30 S N 1.225 116.927 115.700 0.003 0.000 3.682 30 S HA -0.249 4.221 4.470 -0.001 0.000 0.354 30 S C 0.834 175.397 174.600 -0.062 0.000 1.034 30 S CA 0.917 59.114 58.200 -0.005 0.000 1.084 30 S CB -1.944 61.244 63.200 -0.019 0.000 0.903 30 S HN 0.809 nan 8.310 nan 0.000 0.470 31 S N -0.419 115.273 115.700 -0.013 0.000 3.380 31 S HA -0.198 4.271 4.470 -0.001 0.000 0.300 31 S C 0.151 174.441 174.600 -0.516 0.000 1.255 31 S CA 0.887 58.950 58.200 -0.229 0.000 0.963 31 S CB -0.864 62.119 63.200 -0.361 0.000 1.106 31 S HN 0.770 nan 8.310 nan 0.000 0.629 32 N N 1.309 119.683 118.700 -0.545 0.000 3.034 32 N HA 0.447 5.186 4.740 -0.001 0.000 0.265 32 N C -0.416 174.369 175.510 -1.208 0.000 1.166 32 N CA 0.237 52.738 53.050 -0.915 0.000 1.081 32 N CB 0.304 38.283 38.487 -0.847 0.000 1.378 32 N HN 0.665 nan 8.380 nan 0.000 0.520 33 I N -0.819 119.249 120.570 -0.836 0.000 2.827 33 I HA 0.596 4.766 4.170 -0.001 0.000 0.298 33 I C -0.790 175.257 176.117 -0.116 0.000 1.235 33 I CA -0.739 60.215 61.300 -0.577 0.000 1.021 33 I CB 2.159 39.666 38.000 -0.822 0.000 1.259 33 I HN 0.215 nan 8.210 nan 0.000 0.427 34 G N 4.263 113.019 108.800 -0.074 0.000 2.574 34 G HA2 0.600 4.560 3.960 -0.001 0.000 0.299 34 G HA3 0.600 4.560 3.960 -0.001 0.000 0.299 34 G C -2.556 172.284 174.900 -0.099 0.000 1.298 34 G CA -0.522 44.628 45.100 0.084 0.000 0.952 34 G HN 0.569 nan 8.290 nan 0.000 0.477 35 W N 0.363 121.756 121.300 0.156 0.000 2.587 35 W HA 0.641 5.301 4.660 -0.001 0.000 0.324 35 W C -0.932 175.729 176.519 0.238 0.000 1.040 35 W CA -0.590 56.878 57.345 0.204 0.000 1.222 35 W CB 2.118 31.696 29.460 0.198 0.000 1.381 35 W HN 0.227 nan 8.180 nan 0.000 0.483 36 L N 2.261 123.796 121.223 0.520 0.000 2.342 36 L HA 0.529 4.868 4.340 -0.001 0.000 0.271 36 L C -0.176 176.962 176.870 0.447 0.000 1.008 36 L CA -1.272 53.855 54.840 0.478 0.000 0.818 36 L CB 1.559 43.956 42.059 0.564 0.000 1.296 36 L HN 0.396 nan 8.230 nan 0.000 0.427 37 Q N 2.069 122.022 119.800 0.255 0.000 2.330 37 Q HA 0.454 4.793 4.340 -0.001 0.000 0.269 37 Q C -1.376 174.539 176.000 -0.143 0.000 1.022 37 Q CA -0.589 55.158 55.803 -0.093 0.000 0.796 37 Q CB 1.822 30.460 28.738 -0.167 0.000 1.271 37 Q HN 0.688 nan 8.270 nan 0.000 0.450 38 Q N 4.118 123.729 119.800 -0.316 0.000 2.341 38 Q HA 0.355 4.695 4.340 -0.001 0.000 0.268 38 Q C -1.213 174.599 176.000 -0.314 0.000 1.013 38 Q CA -0.463 55.029 55.803 -0.518 0.000 0.798 38 Q CB 1.323 29.582 28.738 -0.799 0.000 1.253 38 Q HN 0.528 nan 8.270 nan 0.000 0.457 39 K N 3.193 123.454 120.400 -0.232 0.000 2.127 39 K HA 0.419 4.739 4.320 -0.001 0.000 0.240 39 K C -2.367 174.176 176.600 -0.095 0.000 1.024 39 K CA -1.958 54.254 56.287 -0.126 0.000 0.918 39 K CB 0.410 32.867 32.500 -0.072 0.000 1.108 39 K HN 0.477 nan 8.250 nan 0.000 0.485 40 P HA -0.117 nan 4.420 nan 0.000 0.258 40 P C 0.518 177.803 177.300 -0.025 0.000 1.172 40 P CA 1.099 64.187 63.100 -0.020 0.000 0.762 40 P CB 0.217 31.918 31.700 0.001 0.000 0.764 41 G N 2.772 111.560 108.800 -0.021 0.000 4.890 41 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.221 41 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.221 41 G C 0.725 175.606 174.900 -0.032 0.000 1.472 41 G CA 0.540 45.631 45.100 -0.016 0.000 0.962 41 G HN 0.660 nan 8.290 nan 0.000 0.671 42 K N 1.035 121.407 120.400 -0.047 0.000 2.274 42 K HA 0.277 4.597 4.320 -0.001 0.000 0.246 42 K C 1.206 177.761 176.600 -0.074 0.000 1.015 42 K CA 1.139 57.392 56.287 -0.058 0.000 0.754 42 K CB -0.434 32.022 32.500 -0.073 0.000 0.927 42 K HN 0.645 nan 8.250 nan 0.000 0.678 43 S N -1.862 113.804 115.700 -0.057 0.000 2.745 43 S HA 0.588 5.058 4.470 -0.001 0.000 0.292 43 S C -0.826 173.727 174.600 -0.078 0.000 1.133 43 S CA -0.829 57.376 58.200 0.009 0.000 0.998 43 S CB 0.202 63.447 63.200 0.075 0.000 1.087 43 S HN 0.279 nan 8.310 nan 0.000 0.551 44 F N 1.687 121.640 119.950 0.005 0.000 2.403 44 F HA 0.571 5.098 4.527 -0.001 0.000 0.326 44 F C 0.764 176.574 175.800 0.018 0.000 1.081 44 F CA -0.427 57.585 58.000 0.020 0.000 1.041 44 F CB 1.044 40.059 39.000 0.025 0.000 1.234 44 F HN 0.167 nan 8.300 nan 0.000 0.503 45 K N 1.038 121.584 120.400 0.244 0.000 2.535 45 K HA 0.377 4.697 4.320 -0.001 0.000 0.250 45 K C -0.682 176.011 176.600 0.155 0.000 0.948 45 K CA -0.483 55.884 56.287 0.134 0.000 0.796 45 K CB 1.833 34.358 32.500 0.042 0.000 1.216 45 K HN 0.799 nan 8.250 nan 0.000 0.432 46 G N 4.113 112.987 108.800 0.124 0.000 2.364 46 G HA2 0.293 4.252 3.960 -0.001 0.000 0.267 46 G HA3 0.293 4.252 3.960 -0.001 0.000 0.267 46 G C 0.817 175.786 174.900 0.115 0.000 1.233 46 G CA -0.290 44.893 45.100 0.138 0.000 0.885 46 G HN 0.573 nan 8.290 nan 0.000 0.490 47 L N 1.987 123.308 121.223 0.164 0.000 2.276 47 L HA 0.354 4.694 4.340 -0.001 0.000 0.194 47 L C 0.848 177.817 176.870 0.166 0.000 1.099 47 L CA 0.451 55.346 54.840 0.092 0.000 0.800 47 L CB -0.266 41.856 42.059 0.104 0.000 0.994 47 L HN 0.669 nan 8.230 nan 0.000 0.475 48 I N -2.497 118.239 120.570 0.278 0.000 2.828 48 I HA 0.476 4.645 4.170 -0.001 0.000 0.302 48 I C -0.903 175.421 176.117 0.345 0.000 1.101 48 I CA -0.878 60.579 61.300 0.263 0.000 1.031 48 I CB 1.908 40.041 38.000 0.221 0.000 1.231 48 I HN 0.112 nan 8.210 nan 0.000 0.427 49 Y N 1.535 121.951 120.300 0.193 0.000 2.602 49 Y HA 0.639 5.189 4.550 -0.000 0.000 0.342 49 Y C 0.347 176.411 175.900 0.273 0.000 1.029 49 Y CA -1.432 56.792 58.100 0.207 0.000 1.080 49 Y CB 0.561 39.094 38.460 0.122 0.000 1.284 49 Y HN 0.996 nan 8.280 nan 0.000 0.485 50 H N 1.167 120.429 119.070 0.321 0.000 2.655 50 H HA -0.170 4.385 4.556 -0.001 0.000 0.313 50 H C 1.280 176.621 175.328 0.022 0.000 1.141 50 H CA 1.458 57.590 56.048 0.139 0.000 1.138 50 H CB -0.960 28.895 29.762 0.154 0.000 1.446 50 H HN 1.628 nan 8.280 nan 0.000 0.415 51 G N -1.321 107.451 108.800 -0.046 0.000 2.934 51 G HA2 -0.473 3.487 3.960 -0.001 0.000 0.231 51 G HA3 -0.473 3.487 3.960 -0.001 0.000 0.231 51 G C 1.431 176.397 174.900 0.111 0.000 1.235 51 G CA 1.810 46.930 45.100 0.034 0.000 0.812 51 G HN 1.343 nan 8.290 nan 0.000 0.521 52 T N -2.194 112.370 114.554 0.018 0.000 2.955 52 T HA 0.283 4.633 4.350 -0.001 0.000 0.251 52 T C 0.653 175.316 174.700 -0.062 0.000 1.002 52 T CA 0.552 62.656 62.100 0.006 0.000 0.970 52 T CB 0.201 69.074 68.868 0.009 0.000 1.091 52 T HN 0.412 nan 8.240 nan 0.000 0.495 53 N N 2.269 120.845 118.700 -0.207 0.000 2.497 53 N HA 0.392 5.131 4.740 -0.001 0.000 0.271 53 N C -0.809 174.515 175.510 -0.310 0.000 1.142 53 N CA -0.308 52.499 53.050 -0.404 0.000 0.965 53 N CB 1.295 39.206 38.487 -0.959 0.000 1.077 53 N HN 0.170 nan 8.380 nan 0.000 0.462 54 L N 1.632 122.801 121.223 -0.089 0.000 2.439 54 L HA 0.198 4.537 4.340 -0.001 0.000 0.261 54 L C 1.164 178.144 176.870 0.183 0.000 1.153 54 L CA 0.076 54.952 54.840 0.059 0.000 0.808 54 L CB 0.461 42.565 42.059 0.075 0.000 1.126 54 L HN 0.384 nan 8.230 nan 0.000 0.460 55 E N 0.374 120.703 120.200 0.215 0.000 2.283 55 E HA 0.092 4.442 4.350 -0.001 0.000 0.267 55 E C -0.808 175.870 176.600 0.128 0.000 1.045 55 E CA -0.789 55.750 56.400 0.231 0.000 0.884 55 E CB 0.829 30.631 29.700 0.170 0.000 1.106 55 E HN 0.488 nan 8.360 nan 0.000 0.408 56 D N 0.202 120.662 120.400 0.100 0.000 2.531 56 D HA -0.048 4.592 4.640 -0.001 0.000 0.239 56 D C 0.746 177.074 176.300 0.047 0.000 1.144 56 D CA 1.516 55.555 54.000 0.065 0.000 0.869 56 D CB 0.579 41.405 40.800 0.043 0.000 1.160 56 D HN 0.727 nan 8.370 nan 0.000 0.484 57 G N 2.601 111.428 108.800 0.044 0.000 2.234 57 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.235 57 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.235 57 G C 0.447 175.365 174.900 0.031 0.000 0.997 57 G CA 0.127 45.247 45.100 0.034 0.000 0.623 57 G HN 0.588 nan 8.290 nan 0.000 0.514 58 V N 4.545 124.475 119.914 0.028 0.000 2.446 58 V HA 0.335 4.454 4.120 -0.001 0.000 0.276 58 V C -0.828 175.314 176.094 0.081 0.000 1.030 58 V CA -0.806 61.495 62.300 0.002 0.000 1.033 58 V CB 0.632 32.440 31.823 -0.026 0.000 0.993 58 V HN 0.372 nan 8.190 nan 0.000 0.477 59 P HA 0.017 nan 4.420 nan 0.000 0.265 59 P C 1.072 178.514 177.300 0.237 0.000 1.187 59 P CA 0.193 63.407 63.100 0.190 0.000 0.766 59 P CB 0.630 32.474 31.700 0.240 0.000 0.820 60 S N 3.520 119.301 115.700 0.136 0.000 2.423 60 S HA -0.258 4.212 4.470 -0.001 0.000 0.238 60 S C 1.490 176.130 174.600 0.067 0.000 1.028 60 S CA 1.124 59.380 58.200 0.094 0.000 1.000 60 S CB -0.862 62.368 63.200 0.050 0.000 0.797 60 S HN 0.656 nan 8.310 nan 0.000 0.487 61 R N 0.066 120.589 120.500 0.039 0.000 2.357 61 R HA 0.163 4.503 4.340 -0.001 0.000 0.202 61 R C -0.467 175.643 176.300 -0.315 0.000 1.047 61 R CA 0.295 56.313 56.100 -0.138 0.000 1.034 61 R CB -0.645 29.528 30.300 -0.212 0.000 0.875 61 R HN 0.411 nan 8.270 nan 0.000 0.473 62 F N 1.047 120.965 119.950 -0.053 0.000 2.399 62 F HA 0.366 4.892 4.527 -0.000 0.000 0.334 62 F C 0.199 175.947 175.800 -0.086 0.000 1.097 62 F CA -0.396 57.556 58.000 -0.081 0.000 1.076 62 F CB 1.982 40.960 39.000 -0.036 0.000 1.162 62 F HN -0.123 nan 8.300 nan 0.000 0.495 63 S N 0.830 116.524 115.700 -0.009 0.000 2.543 63 S HA 0.687 5.156 4.470 -0.001 0.000 0.271 63 S C -0.448 174.090 174.600 -0.102 0.000 1.148 63 S CA -1.016 57.158 58.200 -0.043 0.000 0.914 63 S CB 1.758 64.914 63.200 -0.073 0.000 1.096 63 S HN 0.918 nan 8.310 nan 0.000 0.471 64 G N 1.168 109.936 108.800 -0.052 0.000 2.453 64 G HA2 0.773 4.733 3.960 -0.001 0.000 0.323 64 G HA3 0.773 4.733 3.960 -0.001 0.000 0.323 64 G C -0.684 174.228 174.900 0.020 0.000 1.198 64 G CA -0.733 44.343 45.100 -0.040 0.000 0.959 64 G HN 0.988 nan 8.290 nan 0.000 0.482 65 S N -0.939 114.801 115.700 0.066 0.000 2.596 65 S HA 0.951 5.421 4.470 -0.001 0.000 0.270 65 S C -0.289 174.379 174.600 0.112 0.000 1.155 65 S CA -0.252 57.984 58.200 0.060 0.000 0.827 65 S CB 1.822 65.019 63.200 -0.004 0.000 1.130 65 S HN 2.481 nan 8.310 nan 0.000 0.467 66 G N 0.013 108.813 108.800 0.001 0.000 2.317 66 G HA2 0.444 4.404 3.960 -0.001 0.000 0.445 66 G HA3 0.444 4.404 3.960 -0.001 0.000 0.445 66 G C -1.153 173.522 174.900 -0.375 0.000 1.486 66 G CA -0.354 44.600 45.100 -0.242 0.000 0.991 66 G HN 1.216 nan 8.290 nan 0.000 0.660 67 S N -0.939 114.398 115.700 -0.605 0.000 2.607 67 S HA 0.884 5.353 4.470 -0.001 0.000 0.273 67 S C 1.125 175.475 174.600 -0.418 0.000 1.148 67 S CA 0.730 58.710 58.200 -0.366 0.000 0.833 67 S CB 1.357 64.457 63.200 -0.166 0.000 1.130 67 S HN 2.728 nan 8.310 nan 0.000 0.470 68 G N 1.887 110.598 108.800 -0.149 0.000 2.774 68 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.342 68 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.342 68 G C 0.828 175.713 174.900 -0.025 0.000 1.185 68 G CA 1.028 46.091 45.100 -0.063 0.000 0.956 68 G HN 1.710 nan 8.290 nan 0.000 0.561 69 A N -0.224 122.550 122.820 -0.075 0.000 2.508 69 A HA 0.528 4.848 4.320 -0.001 0.000 0.257 69 A C 0.240 177.820 177.584 -0.008 0.000 1.226 69 A CA 0.808 52.840 52.037 -0.007 0.000 0.947 69 A CB 0.453 19.421 19.000 -0.054 0.000 1.079 69 A HN 0.465 nan 8.150 nan 0.000 0.531 70 D N -0.328 119.918 120.400 -0.258 0.000 2.549 70 D HA 0.512 5.152 4.640 -0.001 0.000 0.251 70 D C -1.633 174.373 176.300 -0.490 0.000 1.153 70 D CA 0.142 54.048 54.000 -0.156 0.000 0.861 70 D CB 1.356 42.127 40.800 -0.048 0.000 1.207 70 D HN 0.250 nan 8.370 nan 0.000 0.543 71 Y N 0.027 120.411 120.300 0.140 0.000 2.570 71 Y HA 0.500 5.050 4.550 -0.000 0.000 0.345 71 Y C 0.291 176.372 175.900 0.303 0.000 1.014 71 Y CA -0.807 57.415 58.100 0.204 0.000 1.063 71 Y CB 2.408 41.009 38.460 0.234 0.000 1.272 71 Y HN 0.131 nan 8.280 nan 0.000 0.477 72 S N 1.532 117.449 115.700 0.362 0.000 2.546 72 S HA 0.666 5.136 4.470 -0.001 0.000 0.274 72 S C -2.209 172.239 174.600 -0.253 0.000 1.121 72 S CA -0.529 57.734 58.200 0.104 0.000 0.887 72 S CB 1.128 64.334 63.200 0.009 0.000 1.094 72 S HN 0.549 nan 8.310 nan 0.000 0.474 73 L N 3.674 124.481 121.223 -0.695 0.000 2.322 73 L HA 0.792 5.132 4.340 -0.001 0.000 0.281 73 L C -0.736 175.823 176.870 -0.519 0.000 1.014 73 L CA 0.342 54.636 54.840 -0.909 0.000 0.815 73 L CB 1.774 42.847 42.059 -1.644 0.000 1.247 73 L HN 0.645 nan 8.230 nan 0.000 0.421 74 T N 6.411 120.736 114.554 -0.382 0.000 2.848 74 T HA 0.604 4.954 4.350 -0.001 0.000 0.285 74 T C -0.333 174.141 174.700 -0.377 0.000 0.995 74 T CA -0.096 61.812 62.100 -0.320 0.000 0.970 74 T CB 1.028 69.763 68.868 -0.221 0.000 0.976 74 T HN 0.450 nan 8.240 nan 0.000 0.441 75 I N 2.670 122.976 120.570 -0.441 0.000 2.464 75 I HA 0.259 4.429 4.170 -0.001 0.000 0.277 75 I C 0.197 176.067 176.117 -0.411 0.000 1.040 75 I CA -0.624 60.316 61.300 -0.599 0.000 1.153 75 I CB 1.115 38.673 38.000 -0.735 0.000 1.274 75 I HN 0.489 nan 8.210 nan 0.000 0.469 76 S N 3.669 119.168 115.700 -0.334 0.000 2.505 76 S HA 0.203 4.673 4.470 -0.001 0.000 0.276 76 S C 0.398 174.878 174.600 -0.201 0.000 1.274 76 S CA -0.311 57.757 58.200 -0.220 0.000 1.053 76 S CB 0.724 63.827 63.200 -0.162 0.000 0.919 76 S HN 0.719 nan 8.310 nan 0.000 0.490 77 S N 1.620 117.229 115.700 -0.151 0.000 3.488 77 S HA -0.137 4.333 4.470 -0.001 0.000 0.492 77 S C 0.080 174.603 174.600 -0.128 0.000 0.779 77 S CA -0.186 57.949 58.200 -0.108 0.000 1.378 77 S CB -1.490 61.665 63.200 -0.076 0.000 0.924 77 S HN 0.643 nan 8.310 nan 0.000 0.719 78 L N 2.242 123.385 121.223 -0.134 0.000 2.483 78 L HA 0.268 4.607 4.340 -0.001 0.000 0.275 78 L C 1.129 177.995 176.870 -0.007 0.000 1.220 78 L CA 0.575 55.324 54.840 -0.152 0.000 0.833 78 L CB 0.320 42.234 42.059 -0.241 0.000 1.102 78 L HN 0.575 nan 8.230 nan 0.000 0.490 79 E N -0.350 119.874 120.200 0.039 0.000 2.393 79 E HA 0.213 4.562 4.350 -0.001 0.000 0.265 79 E C 0.552 177.329 176.600 0.295 0.000 0.941 79 E CA -0.235 56.249 56.400 0.140 0.000 0.801 79 E CB 1.763 31.523 29.700 0.099 0.000 1.313 79 E HN 0.662 nan 8.360 nan 0.000 0.435 80 S N 0.377 116.234 115.700 0.261 0.000 2.383 80 S HA -0.221 4.249 4.470 -0.001 0.000 0.229 80 S C 1.435 176.228 174.600 0.321 0.000 1.030 80 S CA 1.454 59.826 58.200 0.287 0.000 1.002 80 S CB -0.309 62.956 63.200 0.108 0.000 0.829 80 S HN 0.424 nan 8.310 nan 0.000 0.467 81 E N 1.922 122.254 120.200 0.221 0.000 2.153 81 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 81 E C 1.511 178.250 176.600 0.232 0.000 0.988 81 E CA 1.231 57.746 56.400 0.191 0.000 0.811 81 E CB -0.435 29.358 29.700 0.155 0.000 0.746 81 E HN 0.534 nan 8.360 nan 0.000 0.466 82 D N -0.068 120.471 120.400 0.232 0.000 2.309 82 D HA -0.114 4.526 4.640 -0.001 0.000 0.212 82 D C -0.266 176.085 176.300 0.085 0.000 0.968 82 D CA 0.582 54.694 54.000 0.186 0.000 0.882 82 D CB -0.224 40.566 40.800 -0.017 0.000 0.918 82 D HN 0.176 nan 8.370 nan 0.000 0.503 83 F N 0.738 120.784 119.950 0.159 0.000 2.494 83 F HA 0.393 4.920 4.527 -0.001 0.000 0.351 83 F C 0.939 176.796 175.800 0.095 0.000 1.205 83 F CA -0.322 57.759 58.000 0.134 0.000 1.125 83 F CB 0.320 39.366 39.000 0.077 0.000 1.268 83 F HN -0.150 nan 8.300 nan 0.000 0.593 84 A N 2.226 125.150 122.820 0.174 0.000 3.201 84 A HA 0.496 4.816 4.320 -0.001 0.000 0.303 84 A C -1.526 175.992 177.584 -0.109 0.000 1.173 84 A CA -0.836 51.189 52.037 -0.019 0.000 0.621 84 A CB 0.938 19.831 19.000 -0.178 0.000 1.468 84 A HN 0.331 nan 8.150 nan 0.000 0.632 85 D N -0.043 120.164 120.400 -0.321 0.000 2.278 85 D HA 0.595 5.234 4.640 -0.001 0.000 0.245 85 D C -1.819 174.096 176.300 -0.642 0.000 1.052 85 D CA 0.390 54.184 54.000 -0.343 0.000 0.834 85 D CB 1.305 41.964 40.800 -0.235 0.000 1.194 85 D HN 0.337 nan 8.370 nan 0.000 0.481 86 Y N 1.588 121.730 120.300 -0.263 0.000 2.364 86 Y HA 0.385 4.934 4.550 -0.000 0.000 0.340 86 Y C -0.478 175.291 175.900 -0.218 0.000 0.975 86 Y CA -0.746 57.310 58.100 -0.072 0.000 1.089 86 Y CB 1.285 39.826 38.460 0.135 0.000 1.192 86 Y HN 0.247 nan 8.280 nan 0.000 0.454 87 Y N 1.382 121.961 120.300 0.465 0.000 2.499 87 Y HA 0.592 5.142 4.550 -0.001 0.000 0.347 87 Y C -0.070 175.940 175.900 0.183 0.000 0.987 87 Y CA -1.507 56.800 58.100 0.345 0.000 1.044 87 Y CB 1.572 40.255 38.460 0.372 0.000 1.245 87 Y HN 0.767 nan 8.280 nan 0.000 0.461 88 c N 1.323 119.932 118.600 0.016 0.000 2.454 88 c HA 0.960 5.530 4.570 -0.001 0.000 0.336 88 c C -0.642 173.284 174.090 -0.273 0.000 1.189 88 c CA -1.040 54.953 56.329 -0.560 0.000 1.877 88 c CB 1.059 42.839 42.510 -1.217 0.000 2.348 88 c HN 0.807 nan 8.230 nan 0.000 0.508 89 V N 3.274 122.942 119.914 -0.409 0.000 2.808 89 V HA 0.508 4.628 4.120 -0.001 0.000 0.308 89 V C -1.176 174.666 176.094 -0.420 0.000 1.099 89 V CA 0.002 62.008 62.300 -0.490 0.000 0.920 89 V CB 1.834 33.191 31.823 -0.776 0.000 1.014 89 V HN 1.136 nan 8.190 nan 0.000 0.425 90 Q N 5.557 125.127 119.800 -0.383 0.000 2.303 90 Q HA 0.298 4.638 4.340 -0.001 0.000 0.257 90 Q C -1.068 174.740 176.000 -0.321 0.000 0.941 90 Q CA -0.363 55.227 55.803 -0.355 0.000 0.931 90 Q CB 1.374 29.966 28.738 -0.243 0.000 1.215 90 Q HN 1.020 nan 8.270 nan 0.000 0.437 91 Y N 1.786 121.786 120.300 -0.499 0.000 2.584 91 Y HA 0.287 4.836 4.550 -0.000 0.000 0.254 91 Y C 0.941 176.535 175.900 -0.509 0.000 1.177 91 Y CA -0.383 57.177 58.100 -0.900 0.000 1.216 91 Y CB 0.011 37.839 38.460 -1.053 0.000 1.172 91 Y HN 0.331 nan 8.280 nan 0.000 0.529 92 V N 0.614 120.358 119.914 -0.283 0.000 2.871 92 V HA 0.010 4.129 4.120 -0.001 0.000 0.256 92 V C 0.367 176.455 176.094 -0.010 0.000 1.082 92 V CA 1.595 63.806 62.300 -0.148 0.000 1.105 92 V CB 0.154 31.857 31.823 -0.199 0.000 0.713 92 V HN 0.626 nan 8.190 nan 0.000 0.473 93 Q N -0.436 119.433 119.800 0.114 0.000 2.309 93 Q HA 0.317 4.656 4.340 -0.001 0.000 0.273 93 Q C -1.674 174.514 176.000 0.312 0.000 1.040 93 Q CA -0.824 55.039 55.803 0.099 0.000 0.834 93 Q CB 1.587 30.339 28.738 0.023 0.000 1.345 93 Q HN 0.234 nan 8.270 nan 0.000 0.414 94 F N 3.868 123.870 119.950 0.087 0.000 2.484 94 F HA 0.322 4.849 4.527 -0.001 0.000 0.360 94 F C -1.588 174.186 175.800 -0.043 0.000 1.101 94 F CA -2.010 55.929 58.000 -0.102 0.000 1.251 94 F CB -0.000 38.891 39.000 -0.182 0.000 1.132 94 F HN 0.357 nan 8.300 nan 0.000 0.570 95 P HA 0.247 nan 4.420 nan 0.000 0.292 95 P C -0.672 176.726 177.300 0.164 0.000 1.287 95 P CA -0.378 62.738 63.100 0.027 0.000 0.800 95 P CB 0.509 32.199 31.700 -0.016 0.000 0.945 96 F N 1.715 121.729 119.950 0.107 0.000 2.580 96 F HA -0.009 4.518 4.527 -0.001 0.000 0.398 96 F C 1.606 177.362 175.800 -0.073 0.000 1.023 96 F CA -0.024 57.975 58.000 -0.002 0.000 1.188 96 F CB 0.066 39.042 39.000 -0.040 0.000 1.005 96 F HN 0.290 nan 8.300 nan 0.000 0.546 97 T N 1.073 115.661 114.554 0.056 0.000 2.888 97 T HA 0.650 5.000 4.350 -0.001 0.000 0.284 97 T C -0.710 173.908 174.700 -0.136 0.000 1.017 97 T CA -0.801 61.324 62.100 0.041 0.000 1.022 97 T CB 1.607 70.516 68.868 0.067 0.000 1.013 97 T HN 0.233 nan 8.240 nan 0.000 0.465 98 F N 0.184 120.145 119.950 0.019 0.000 2.497 98 F HA 0.710 5.237 4.527 -0.001 0.000 0.331 98 F C 1.142 176.968 175.800 0.043 0.000 1.060 98 F CA -0.734 57.273 58.000 0.013 0.000 0.989 98 F CB 1.407 40.403 39.000 -0.007 0.000 1.245 98 F HN 0.958 nan 8.300 nan 0.000 0.486 99 G N -0.498 108.470 108.800 0.280 0.000 2.451 99 G HA2 0.368 4.328 3.960 -0.001 0.000 0.303 99 G HA3 0.368 4.328 3.960 -0.001 0.000 0.303 99 G C 0.574 175.660 174.900 0.311 0.000 1.166 99 G CA -0.193 45.038 45.100 0.218 0.000 0.884 99 G HN 0.755 nan 8.290 nan 0.000 0.514 100 S N -0.301 115.538 115.700 0.232 0.000 2.500 100 S HA 0.283 4.753 4.470 -0.001 0.000 0.239 100 S C 1.370 176.143 174.600 0.288 0.000 0.989 100 S CA 0.698 59.036 58.200 0.230 0.000 0.951 100 S CB -0.786 62.504 63.200 0.150 0.000 0.759 100 S HN 2.444 nan 8.310 nan 0.000 0.523 101 G N -0.749 108.211 108.800 0.267 0.000 2.712 101 G HA2 0.068 4.028 3.960 -0.001 0.000 0.686 101 G HA3 0.068 4.028 3.960 -0.001 0.000 0.686 101 G C -0.647 174.249 174.900 -0.008 0.000 1.321 101 G CA -0.526 44.559 45.100 -0.024 0.000 0.813 101 G HN 0.667 nan 8.290 nan 0.000 0.599 102 T N 1.173 115.688 114.554 -0.065 0.000 2.928 102 T HA 0.561 4.911 4.350 -0.001 0.000 0.296 102 T C -0.134 174.594 174.700 0.046 0.000 1.000 102 T CA -0.649 61.479 62.100 0.047 0.000 0.989 102 T CB 1.871 70.810 68.868 0.120 0.000 1.005 102 T HN 0.728 nan 8.240 nan 0.000 0.442 103 K N 3.799 124.235 120.400 0.061 0.000 2.240 103 K HA 0.484 4.803 4.320 -0.001 0.000 0.271 103 K C -0.705 175.978 176.600 0.137 0.000 1.018 103 K CA -0.715 55.624 56.287 0.087 0.000 0.874 103 K CB 0.583 33.129 32.500 0.077 0.000 1.098 103 K HN 0.539 nan 8.250 nan 0.000 0.458 104 L N 5.007 126.338 121.223 0.180 0.000 2.312 104 L HA 0.231 4.571 4.340 -0.001 0.000 0.287 104 L C -0.108 176.965 176.870 0.337 0.000 1.091 104 L CA -0.166 54.780 54.840 0.175 0.000 0.846 104 L CB 0.671 42.758 42.059 0.047 0.000 1.219 104 L HN 0.621 nan 8.230 nan 0.000 0.439 105 E N 2.659 123.058 120.200 0.333 0.000 2.216 105 E HA 0.276 4.626 4.350 -0.001 0.000 0.279 105 E C -0.529 176.323 176.600 0.421 0.000 0.997 105 E CA -0.912 55.712 56.400 0.374 0.000 0.817 105 E CB 2.767 32.666 29.700 0.331 0.000 1.096 105 E HN 0.348 nan 8.360 nan 0.000 0.393 106 I N 2.744 123.428 120.570 0.191 0.000 2.452 106 I HA 0.035 4.205 4.170 -0.001 0.000 0.287 106 I C -0.067 176.058 176.117 0.013 0.000 1.079 106 I CA 0.156 61.408 61.300 -0.080 0.000 1.387 106 I CB 0.208 37.790 38.000 -0.696 0.000 1.404 106 I HN 0.327 nan 8.210 nan 0.000 0.522 107 K N 7.679 128.132 120.400 0.088 0.000 2.237 107 K HA 0.486 4.805 4.320 -0.001 0.000 0.270 107 K C -0.376 176.145 176.600 -0.132 0.000 1.015 107 K CA -0.380 55.958 56.287 0.085 0.000 0.949 107 K CB 0.592 33.182 32.500 0.150 0.000 0.976 107 K HN 0.859 nan 8.250 nan 0.000 0.472 108 R N 1.120 121.416 120.500 -0.341 0.000 2.766 108 R HA 0.592 4.931 4.340 -0.001 0.000 0.270 108 R C -1.411 174.692 176.300 -0.328 0.000 1.035 108 R CA -1.074 54.790 56.100 -0.394 0.000 0.911 108 R CB 0.634 30.608 30.300 -0.543 0.000 1.243 108 R HN 0.491 nan 8.270 nan 0.000 0.460 109 A N 0.793 123.507 122.820 -0.177 0.000 2.366 109 A HA 0.257 4.576 4.320 -0.001 0.000 0.249 109 A C -0.535 177.097 177.584 0.081 0.000 1.084 109 A CA -0.208 51.819 52.037 -0.016 0.000 0.794 109 A CB -0.096 18.902 19.000 -0.003 0.000 1.034 109 A HN 0.676 nan 8.150 nan 0.000 0.491 110 D N -0.121 120.413 120.400 0.224 0.000 2.419 110 D HA 0.454 5.094 4.640 -0.001 0.000 0.236 110 D C 0.062 176.513 176.300 0.252 0.000 1.165 110 D CA 1.656 55.856 54.000 0.334 0.000 0.882 110 D CB 0.775 41.716 40.800 0.235 0.000 1.201 110 D HN 0.810 nan 8.370 nan 0.000 0.443 111 A N 0.642 123.662 122.820 0.333 0.000 2.465 111 A HA 0.653 4.972 4.320 -0.001 0.000 0.292 111 A C -0.604 177.150 177.584 0.284 0.000 1.041 111 A CA -0.580 51.605 52.037 0.247 0.000 0.718 111 A CB 1.228 20.346 19.000 0.198 0.000 1.266 111 A HN 0.543 nan 8.150 nan 0.000 0.403 112 A N 3.762 126.698 122.820 0.193 0.000 2.351 112 A HA 0.769 5.089 4.320 -0.001 0.000 0.257 112 A C -2.254 175.391 177.584 0.102 0.000 1.087 112 A CA -1.244 50.877 52.037 0.141 0.000 0.798 112 A CB -0.215 18.847 19.000 0.103 0.000 1.033 112 A HN 0.594 nan 8.150 nan 0.000 0.488 113 P HA 0.261 nan 4.420 nan 0.000 0.282 113 P C -0.680 176.656 177.300 0.060 0.000 1.249 113 P CA -0.089 63.063 63.100 0.086 0.000 0.806 113 P CB 0.922 32.575 31.700 -0.078 0.000 0.984 114 T N 1.662 116.276 114.554 0.099 0.000 2.728 114 T HA 0.308 4.657 4.350 -0.001 0.000 0.296 114 T C 0.330 175.078 174.700 0.081 0.000 0.940 114 T CA -0.370 61.774 62.100 0.073 0.000 1.013 114 T CB 0.314 69.230 68.868 0.079 0.000 0.912 114 T HN 0.107 nan 8.240 nan 0.000 0.484 115 V N 3.232 123.168 119.914 0.037 0.000 2.532 115 V HA 0.648 4.768 4.120 -0.001 0.000 0.295 115 V C 0.125 176.225 176.094 0.010 0.000 1.041 115 V CA -0.682 61.631 62.300 0.021 0.000 0.926 115 V CB 1.728 33.523 31.823 -0.047 0.000 0.992 115 V HN 0.971 nan 8.190 nan 0.000 0.457 116 S N 4.429 120.143 115.700 0.024 0.000 2.619 116 S HA 0.633 5.103 4.470 -0.001 0.000 0.280 116 S C -0.778 173.668 174.600 -0.255 0.000 1.150 116 S CA -0.365 57.768 58.200 -0.112 0.000 0.978 116 S CB 1.741 64.983 63.200 0.071 0.000 1.041 116 S HN 0.670 nan 8.310 nan 0.000 0.485 117 I N 3.271 123.576 120.570 -0.442 0.000 2.433 117 I HA 0.602 4.771 4.170 -0.001 0.000 0.292 117 I C -1.797 173.962 176.117 -0.596 0.000 1.001 117 I CA -1.027 60.095 61.300 -0.297 0.000 1.119 117 I CB 0.789 38.778 38.000 -0.019 0.000 1.289 117 I HN 0.548 nan 8.210 nan 0.000 0.438 118 F N 7.630 127.521 119.950 -0.098 0.000 2.482 118 F HA 0.559 5.086 4.527 -0.000 0.000 0.331 118 F C -2.260 173.306 175.800 -0.390 0.000 1.115 118 F CA -2.335 55.531 58.000 -0.224 0.000 0.955 118 F CB 1.230 40.113 39.000 -0.195 0.000 1.136 118 F HN 0.266 nan 8.300 nan 0.000 0.452 119 P HA 0.195 nan 4.420 nan 0.000 0.276 119 P C -2.549 174.546 177.300 -0.343 0.000 1.244 119 P CA -1.342 61.313 63.100 -0.741 0.000 0.801 119 P CB 0.043 31.305 31.700 -0.730 0.000 1.006 120 P HA 0.029 nan 4.420 nan 0.000 0.271 120 P C -0.292 176.872 177.300 -0.226 0.000 1.216 120 P CA 0.058 62.957 63.100 -0.336 0.000 0.771 120 P CB 0.356 31.719 31.700 -0.562 0.000 0.864 121 S N 1.658 117.262 115.700 -0.160 0.000 2.584 121 S HA 0.069 4.539 4.470 -0.001 0.000 0.270 121 S C 1.428 175.974 174.600 -0.090 0.000 1.346 121 S CA -0.321 57.816 58.200 -0.104 0.000 1.018 121 S CB -0.008 63.141 63.200 -0.085 0.000 0.899 121 S HN 0.432 nan 8.310 nan 0.000 0.542 122 S N 1.437 117.103 115.700 -0.055 0.000 2.382 122 S HA -0.149 4.320 4.470 -0.001 0.000 0.228 122 S C 1.708 176.285 174.600 -0.038 0.000 1.027 122 S CA 1.473 59.652 58.200 -0.036 0.000 0.991 122 S CB -0.579 62.611 63.200 -0.017 0.000 0.823 122 S HN 0.851 nan 8.310 nan 0.000 0.469 123 E N 1.212 121.387 120.200 -0.041 0.000 2.085 123 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 123 E C 2.293 178.865 176.600 -0.047 0.000 0.994 123 E CA 1.166 57.543 56.400 -0.038 0.000 0.801 123 E CB -0.189 29.488 29.700 -0.038 0.000 0.743 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N 0.729 120.489 119.800 -0.067 0.000 2.083 124 Q HA -0.118 4.221 4.340 -0.001 0.000 0.198 124 Q C 2.292 178.246 176.000 -0.076 0.000 0.969 124 Q CA 0.756 56.512 55.803 -0.079 0.000 0.838 124 Q CB 0.044 28.716 28.738 -0.110 0.000 0.900 124 Q HN 0.279 nan 8.270 nan 0.000 0.436 125 L N 0.131 121.305 121.223 -0.082 0.000 2.187 125 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 125 L C 2.365 179.221 176.870 -0.023 0.000 1.100 125 L CA 1.208 56.013 54.840 -0.058 0.000 0.765 125 L CB -0.416 41.617 42.059 -0.044 0.000 0.904 125 L HN 0.266 nan 8.230 nan 0.000 0.437 126 T N -1.186 113.354 114.554 -0.023 0.000 2.788 126 T HA -0.150 4.200 4.350 -0.001 0.000 0.268 126 T C 2.151 176.844 174.700 -0.012 0.000 1.044 126 T CA 1.627 63.720 62.100 -0.011 0.000 1.139 126 T CB -0.019 68.841 68.868 -0.013 0.000 0.867 126 T HN 0.301 nan 8.240 nan 0.000 0.454 127 S N -0.150 115.537 115.700 -0.021 0.000 2.368 127 S HA 0.163 4.633 4.470 -0.001 0.000 0.224 127 S C 1.808 176.399 174.600 -0.015 0.000 1.029 127 S CA 1.193 59.381 58.200 -0.020 0.000 0.988 127 S CB -0.185 62.997 63.200 -0.029 0.000 0.838 127 S HN 0.759 nan 8.310 nan 0.000 0.462 128 G N 0.112 108.901 108.800 -0.019 0.000 2.173 128 G HA2 0.057 4.017 3.960 -0.001 0.000 0.142 128 G HA3 0.057 4.017 3.960 -0.001 0.000 0.142 128 G C 0.035 174.925 174.900 -0.017 0.000 1.019 128 G CA -0.390 44.705 45.100 -0.007 0.000 0.699 128 G HN 0.812 nan 8.290 nan 0.000 0.495 129 G N -0.877 107.896 108.800 -0.045 0.000 2.511 129 G HA2 0.907 4.867 3.960 -0.001 0.000 0.318 129 G HA3 0.907 4.867 3.960 -0.001 0.000 0.318 129 G C -0.401 174.421 174.900 -0.129 0.000 1.210 129 G CA -0.236 44.824 45.100 -0.068 0.000 0.969 129 G HN 1.649 nan 8.290 nan 0.000 0.484 130 A N 0.565 123.281 122.820 -0.173 0.000 2.684 130 A HA 0.657 4.977 4.320 -0.001 0.000 0.289 130 A C -0.317 177.081 177.584 -0.309 0.000 1.139 130 A CA -0.426 51.406 52.037 -0.341 0.000 0.793 130 A CB 0.827 19.494 19.000 -0.555 0.000 1.334 130 A HN 0.697 nan 8.150 nan 0.000 0.408 131 S N 0.856 116.396 115.700 -0.268 0.000 2.480 131 S HA 0.565 5.034 4.470 -0.001 0.000 0.286 131 S C -0.011 174.452 174.600 -0.229 0.000 1.180 131 S CA -0.450 57.615 58.200 -0.226 0.000 1.075 131 S CB 1.367 64.467 63.200 -0.168 0.000 0.996 131 S HN 0.676 nan 8.310 nan 0.000 0.487 132 V N 4.190 123.973 119.914 -0.218 0.000 2.357 132 V HA 0.400 4.520 4.120 -0.001 0.000 0.284 132 V C -0.134 175.977 176.094 0.028 0.000 1.018 132 V CA -0.716 61.542 62.300 -0.069 0.000 0.841 132 V CB 1.164 33.018 31.823 0.052 0.000 0.991 132 V HN 0.641 nan 8.190 nan 0.000 0.437 133 V N 3.833 123.807 119.914 0.099 0.000 2.532 133 V HA 0.462 4.582 4.120 -0.001 0.000 0.295 133 V C -0.035 176.155 176.094 0.161 0.000 1.041 133 V CA -0.390 61.940 62.300 0.050 0.000 0.926 133 V CB 1.751 33.416 31.823 -0.263 0.000 0.992 133 V HN 1.004 nan 8.190 nan 0.000 0.457 134 c N 5.835 124.503 118.600 0.113 0.000 2.431 134 c HA 0.681 5.251 4.570 -0.001 0.000 0.321 134 c C -0.654 173.431 174.090 -0.009 0.000 1.202 134 c CA -0.794 55.556 56.329 0.034 0.000 1.398 134 c CB -0.088 42.407 42.510 -0.025 0.000 2.047 134 c HN 0.788 nan 8.230 nan 0.000 0.465 135 F N 5.444 125.509 119.950 0.191 0.000 2.436 135 F HA 0.637 5.164 4.527 -0.001 0.000 0.340 135 F C -0.168 175.687 175.800 0.092 0.000 1.113 135 F CA -0.894 57.192 58.000 0.144 0.000 1.022 135 F CB 1.433 40.552 39.000 0.198 0.000 1.128 135 F HN 0.231 nan 8.300 nan 0.000 0.466 136 L N 4.426 125.833 121.223 0.307 0.000 2.366 136 L HA 0.367 4.706 4.340 -0.001 0.000 0.266 136 L C -0.811 176.291 176.870 0.387 0.000 1.010 136 L CA -0.424 54.563 54.840 0.244 0.000 0.879 136 L CB 0.560 42.680 42.059 0.102 0.000 1.228 136 L HN 0.454 nan 8.230 nan 0.000 0.439 137 N N 2.135 120.998 118.700 0.273 0.000 2.443 137 N HA 0.375 5.114 4.740 -0.001 0.000 0.295 137 N C -0.432 175.165 175.510 0.145 0.000 1.076 137 N CA -0.830 52.320 53.050 0.166 0.000 0.919 137 N CB 0.998 39.525 38.487 0.067 0.000 1.176 137 N HN 0.365 nan 8.380 nan 0.000 0.487 138 N N 0.019 118.716 118.700 -0.005 0.000 2.608 138 N HA -0.204 4.535 4.740 -0.001 0.000 0.273 138 N C -1.373 174.189 175.510 0.087 0.000 1.133 138 N CA 0.684 53.712 53.050 -0.037 0.000 0.726 138 N CB -1.465 37.018 38.487 -0.005 0.000 0.890 138 N HN 0.494 nan 8.380 nan 0.000 0.548 139 F N -1.527 118.494 119.950 0.119 0.000 2.618 139 F HA 0.875 5.402 4.527 -0.001 0.000 0.332 139 F C -0.455 175.564 175.800 0.365 0.000 1.061 139 F CA -1.511 56.567 58.000 0.131 0.000 0.974 139 F CB 1.440 40.374 39.000 -0.109 0.000 1.310 139 F HN 0.067 nan 8.300 nan 0.000 0.491 140 Y N 1.460 122.112 120.300 0.587 0.000 2.424 140 Y HA 0.464 5.014 4.550 -0.001 0.000 0.323 140 Y C -3.020 173.193 175.900 0.521 0.000 1.174 140 Y CA -1.896 56.516 58.100 0.521 0.000 1.060 140 Y CB 2.524 41.142 38.460 0.264 0.000 1.314 140 Y HN 0.542 nan 8.280 nan 0.000 0.439 141 P HA 0.169 nan 4.420 nan 0.000 0.279 141 P C -0.087 177.306 177.300 0.155 0.000 1.276 141 P CA -0.342 62.448 63.100 -0.517 0.000 0.801 141 P CB 1.628 32.967 31.700 -0.600 0.000 1.127 142 K N -0.133 120.254 120.400 -0.022 0.000 2.242 142 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 142 K C 0.006 176.700 176.600 0.155 0.000 1.045 142 K CA 1.280 57.498 56.287 -0.115 0.000 0.930 142 K CB -0.398 31.618 32.500 -0.805 0.000 0.726 142 K HN 0.458 nan 8.250 nan 0.000 0.462 143 D N 1.367 121.802 120.400 0.059 0.000 2.349 143 D HA 0.037 4.677 4.640 -0.001 0.000 0.266 143 D C -0.178 176.195 176.300 0.122 0.000 1.293 143 D CA 0.590 54.615 54.000 0.041 0.000 0.926 143 D CB 0.470 41.237 40.800 -0.056 0.000 1.090 143 D HN 0.229 nan 8.370 nan 0.000 0.502 144 I N 1.861 122.523 120.570 0.154 0.000 2.644 144 I HA 0.174 4.344 4.170 -0.001 0.000 0.291 144 I C -1.247 174.927 176.117 0.094 0.000 1.180 144 I CA -0.755 60.603 61.300 0.097 0.000 1.040 144 I CB 2.229 40.093 38.000 -0.228 0.000 1.255 144 I HN 0.041 nan 8.210 nan 0.000 0.422 145 N N 4.956 123.682 118.700 0.045 0.000 2.400 145 N HA 0.629 5.369 4.740 -0.001 0.000 0.288 145 N C -1.581 173.930 175.510 0.003 0.000 1.024 145 N CA -0.478 52.602 53.050 0.050 0.000 0.894 145 N CB 1.942 40.450 38.487 0.035 0.000 1.173 145 N HN 0.218 nan 8.380 nan 0.000 0.487 146 V N 3.732 123.659 119.914 0.022 0.000 2.376 146 V HA 0.381 4.501 4.120 -0.001 0.000 0.287 146 V C -0.503 175.592 176.094 0.002 0.000 1.015 146 V CA -0.765 61.513 62.300 -0.036 0.000 0.834 146 V CB 1.249 33.038 31.823 -0.056 0.000 1.001 146 V HN 0.555 nan 8.190 nan 0.000 0.428 147 K N 3.368 123.734 120.400 -0.056 0.000 2.159 147 K HA 0.437 4.756 4.320 -0.001 0.000 0.266 147 K C -1.193 175.373 176.600 -0.057 0.000 0.975 147 K CA -0.328 55.959 56.287 0.001 0.000 0.865 147 K CB 2.047 34.542 32.500 -0.007 0.000 1.087 147 K HN 0.632 nan 8.250 nan 0.000 0.446 148 W N 2.763 124.063 121.300 -0.000 0.000 2.318 148 W HA 0.313 4.972 4.660 -0.001 0.000 0.315 148 W C 0.069 176.579 176.519 -0.015 0.000 1.033 148 W CA -0.538 56.811 57.345 0.006 0.000 1.275 148 W CB 1.226 30.700 29.460 0.024 0.000 1.250 148 W HN 0.226 nan 8.180 nan 0.000 0.421 149 K N 4.106 124.617 120.400 0.184 0.000 2.182 149 K HA 0.604 4.924 4.320 -0.001 0.000 0.262 149 K C -0.631 175.981 176.600 0.020 0.000 0.957 149 K CA -0.721 55.606 56.287 0.066 0.000 0.842 149 K CB 1.938 34.431 32.500 -0.012 0.000 1.099 149 K HN 0.336 nan 8.250 nan 0.000 0.438 150 I N 2.970 123.487 120.570 -0.087 0.000 2.390 150 I HA 0.088 4.258 4.170 -0.001 0.000 0.283 150 I C -0.368 175.588 176.117 -0.268 0.000 1.016 150 I CA -0.117 61.009 61.300 -0.290 0.000 1.151 150 I CB 1.171 38.949 38.000 -0.371 0.000 1.293 150 I HN 0.753 nan 8.210 nan 0.000 0.458 151 D N 5.250 125.481 120.400 -0.282 0.000 2.870 151 D HA -0.178 4.462 4.640 -0.001 0.000 0.228 151 D C 1.051 177.289 176.300 -0.103 0.000 1.147 151 D CA 1.477 55.376 54.000 -0.168 0.000 0.757 151 D CB -0.574 40.178 40.800 -0.080 0.000 1.091 151 D HN 1.129 nan 8.370 nan 0.000 0.429 152 G N -0.766 107.973 108.800 -0.101 0.000 2.175 152 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.244 152 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.244 152 G C 0.179 175.049 174.900 -0.049 0.000 0.982 152 G CA 0.680 45.741 45.100 -0.066 0.000 0.641 152 G HN 0.799 nan 8.290 nan 0.000 0.527 153 S N 0.390 116.056 115.700 -0.056 0.000 2.478 153 S HA 0.562 5.032 4.470 -0.001 0.000 0.312 153 S C 0.198 174.781 174.600 -0.028 0.000 1.094 153 S CA -0.386 57.791 58.200 -0.039 0.000 1.081 153 S CB 0.997 64.173 63.200 -0.040 0.000 1.007 153 S HN 0.364 nan 8.310 nan 0.000 0.475 154 E N 2.085 122.283 120.200 -0.003 0.000 2.442 154 E HA 0.095 4.445 4.350 -0.001 0.000 0.262 154 E C -0.122 176.495 176.600 0.028 0.000 1.004 154 E CA 0.224 56.640 56.400 0.027 0.000 0.928 154 E CB 0.431 30.149 29.700 0.030 0.000 0.937 154 E HN 0.340 nan 8.360 nan 0.000 0.446 155 R N 1.940 122.481 120.500 0.067 0.000 2.439 155 R HA 0.094 4.434 4.340 -0.001 0.000 0.310 155 R C 0.185 176.524 176.300 0.066 0.000 0.955 155 R CA -0.160 55.967 56.100 0.045 0.000 0.853 155 R CB 0.826 31.146 30.300 0.032 0.000 1.171 155 R HN 0.456 nan 8.270 nan 0.000 0.449 156 Q N 1.791 121.614 119.800 0.037 0.000 2.274 156 Q HA 0.163 4.503 4.340 -0.001 0.000 0.198 156 Q C -0.196 175.815 176.000 0.019 0.000 0.955 156 Q CA 0.638 56.467 55.803 0.043 0.000 0.859 156 Q CB 0.152 28.913 28.738 0.038 0.000 0.956 156 Q HN 0.626 nan 8.270 nan 0.000 0.516 157 N N 0.097 118.798 118.700 0.001 0.000 2.518 157 N HA 0.135 4.875 4.740 -0.001 0.000 0.266 157 N C 0.604 176.086 175.510 -0.046 0.000 1.196 157 N CA 0.855 53.897 53.050 -0.013 0.000 0.947 157 N CB 0.746 39.229 38.487 -0.008 0.000 1.098 157 N HN 0.413 nan 8.380 nan 0.000 0.450 158 G N 0.506 109.276 108.800 -0.049 0.000 2.199 158 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 158 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 158 G C 0.071 174.894 174.900 -0.128 0.000 0.982 158 G CA -0.217 44.832 45.100 -0.085 0.000 0.632 158 G HN 0.473 nan 8.290 nan 0.000 0.529 159 V N 1.626 121.476 119.914 -0.107 0.000 2.415 159 V HA 0.534 4.654 4.120 -0.001 0.000 0.267 159 V C 0.341 176.421 176.094 -0.023 0.000 1.042 159 V CA -0.167 62.068 62.300 -0.109 0.000 1.000 159 V CB 1.309 33.121 31.823 -0.017 0.000 1.015 159 V HN 0.286 nan 8.190 nan 0.000 0.478 160 L N 6.424 127.627 121.223 -0.034 0.000 2.298 160 L HA 0.479 4.819 4.340 -0.001 0.000 0.284 160 L C 0.082 176.966 176.870 0.023 0.000 1.013 160 L CA 0.302 55.149 54.840 0.012 0.000 0.824 160 L CB 1.120 43.175 42.059 -0.006 0.000 1.221 160 L HN 0.633 nan 8.230 nan 0.000 0.418 161 N N 1.770 120.498 118.700 0.047 0.000 2.466 161 N HA 0.707 5.446 4.740 -0.001 0.000 0.294 161 N C -1.032 174.458 175.510 -0.033 0.000 1.129 161 N CA -0.586 52.410 53.050 -0.091 0.000 0.931 161 N CB 1.672 40.067 38.487 -0.154 0.000 1.193 161 N HN 0.421 nan 8.380 nan 0.000 0.500 162 S N 0.864 116.416 115.700 -0.246 0.000 2.592 162 S HA 0.371 4.840 4.470 -0.001 0.000 0.275 162 S C -1.903 172.712 174.600 0.025 0.000 1.169 162 S CA -0.664 57.586 58.200 0.083 0.000 0.958 162 S CB 0.592 63.856 63.200 0.106 0.000 1.095 162 S HN 0.498 nan 8.310 nan 0.000 0.471 163 W N 2.715 124.091 121.300 0.128 0.000 2.706 163 W HA 0.452 5.112 4.660 -0.001 0.000 0.346 163 W C 0.359 176.942 176.519 0.107 0.000 1.071 163 W CA -0.935 56.492 57.345 0.136 0.000 1.206 163 W CB 1.860 31.399 29.460 0.133 0.000 1.413 163 W HN 0.719 nan 8.180 nan 0.000 0.542 164 T N -1.467 113.291 114.554 0.340 0.000 2.927 164 T HA 0.252 4.601 4.350 -0.001 0.000 0.281 164 T C -0.065 174.781 174.700 0.244 0.000 0.998 164 T CA -0.750 61.475 62.100 0.208 0.000 1.019 164 T CB 1.817 70.749 68.868 0.107 0.000 1.061 164 T HN 0.150 nan 8.240 nan 0.000 0.518 165 D N 0.645 121.144 120.400 0.164 0.000 2.384 165 D HA 0.076 4.715 4.640 -0.001 0.000 0.244 165 D C 0.333 176.705 176.300 0.119 0.000 1.251 165 D CA -0.238 53.865 54.000 0.171 0.000 0.961 165 D CB 0.427 41.287 40.800 0.100 0.000 1.116 165 D HN 0.669 nan 8.370 nan 0.000 0.484 166 Q N 1.097 120.941 119.800 0.074 0.000 2.244 166 Q HA -0.032 4.307 4.340 -0.001 0.000 0.276 166 Q C -0.660 175.229 176.000 -0.186 0.000 1.122 166 Q CA -0.207 55.442 55.803 -0.257 0.000 0.920 166 Q CB 0.261 28.829 28.738 -0.282 0.000 1.186 166 Q HN 0.236 nan 8.270 nan 0.000 0.393 167 D N 1.674 121.946 120.400 -0.213 0.000 2.533 167 D HA -0.102 4.538 4.640 -0.001 0.000 0.236 167 D C 0.865 177.073 176.300 -0.153 0.000 1.137 167 D CA 0.704 54.614 54.000 -0.151 0.000 0.867 167 D CB 0.891 41.600 40.800 -0.151 0.000 1.170 167 D HN 0.577 nan 8.370 nan 0.000 0.474 168 S N 2.832 118.465 115.700 -0.111 0.000 2.522 168 S HA -0.069 4.401 4.470 -0.001 0.000 0.227 168 S C 1.255 175.786 174.600 -0.114 0.000 0.986 168 S CA 0.500 58.634 58.200 -0.110 0.000 0.929 168 S CB 0.010 63.165 63.200 -0.076 0.000 0.769 168 S HN 0.487 nan 8.310 nan 0.000 0.529 169 K N 1.600 121.935 120.400 -0.108 0.000 2.102 169 K HA 0.047 4.366 4.320 -0.001 0.000 0.208 169 K C 1.468 177.998 176.600 -0.118 0.000 1.027 169 K CA 1.322 57.550 56.287 -0.099 0.000 0.958 169 K CB -0.287 32.165 32.500 -0.080 0.000 0.819 169 K HN 0.526 nan 8.250 nan 0.000 0.453 170 D N -0.446 119.878 120.400 -0.127 0.000 2.354 170 D HA 0.044 4.683 4.640 -0.001 0.000 0.209 170 D C -0.012 176.169 176.300 -0.199 0.000 1.015 170 D CA 0.071 53.986 54.000 -0.141 0.000 0.867 170 D CB 0.447 41.179 40.800 -0.112 0.000 0.933 170 D HN -0.058 nan 8.370 nan 0.000 0.520 171 S N -0.996 114.567 115.700 -0.228 0.000 3.476 171 S HA -0.190 4.279 4.470 -0.001 0.000 0.309 171 S C 0.521 174.893 174.600 -0.379 0.000 1.222 171 S CA 0.991 59.009 58.200 -0.304 0.000 0.922 171 S CB -2.590 60.418 63.200 -0.321 0.000 1.023 171 S HN 0.829 nan 8.310 nan 0.000 0.591 172 T N -1.235 113.125 114.554 -0.324 0.000 2.897 172 T HA 0.741 5.091 4.350 -0.001 0.000 0.278 172 T C -0.322 174.078 174.700 -0.501 0.000 0.981 172 T CA -0.611 61.306 62.100 -0.304 0.000 0.973 172 T CB 0.998 69.771 68.868 -0.158 0.000 1.092 172 T HN 0.192 nan 8.240 nan 0.000 0.543 173 Y N -0.524 119.569 120.300 -0.344 0.000 2.468 173 Y HA 0.616 5.166 4.550 -0.001 0.000 0.342 173 Y C 0.390 175.721 175.900 -0.949 0.000 1.021 173 Y CA -0.916 56.886 58.100 -0.496 0.000 1.079 173 Y CB 2.515 40.739 38.460 -0.394 0.000 1.226 173 Y HN 0.727 nan 8.280 nan 0.000 0.460 174 S N 3.309 118.851 115.700 -0.263 0.000 2.526 174 S HA 0.635 5.105 4.470 -0.001 0.000 0.293 174 S C -1.053 173.629 174.600 0.136 0.000 1.092 174 S CA -0.888 57.247 58.200 -0.108 0.000 0.980 174 S CB 1.744 64.914 63.200 -0.050 0.000 1.048 174 S HN 0.666 nan 8.310 nan 0.000 0.483 175 M N 2.161 121.929 119.600 0.279 0.000 2.602 175 M HA 0.608 5.088 4.480 -0.001 0.000 0.312 175 M C -1.233 175.103 176.300 0.060 0.000 1.181 175 M CA -0.412 54.880 55.300 -0.013 0.000 0.910 175 M CB 2.042 34.546 32.600 -0.161 0.000 1.723 175 M HN 0.636 nan 8.290 nan 0.000 0.459 176 S N 2.098 117.771 115.700 -0.045 0.000 2.756 176 S HA 0.476 4.945 4.470 -0.001 0.000 0.303 176 S C -1.425 173.180 174.600 0.007 0.000 1.135 176 S CA -0.468 57.820 58.200 0.148 0.000 1.066 176 S CB 1.321 64.698 63.200 0.294 0.000 1.008 176 S HN 0.696 nan 8.310 nan 0.000 0.482 177 S N 3.872 119.621 115.700 0.082 0.000 2.456 177 S HA 0.669 5.138 4.470 -0.001 0.000 0.316 177 S C -0.557 174.197 174.600 0.256 0.000 1.089 177 S CA -0.292 58.014 58.200 0.176 0.000 1.101 177 S CB 0.813 64.225 63.200 0.354 0.000 0.995 177 S HN 0.731 nan 8.310 nan 0.000 0.468 178 T N 5.286 119.878 114.554 0.063 0.000 2.797 178 T HA 0.463 4.812 4.350 -0.001 0.000 0.279 178 T C -0.929 173.584 174.700 -0.313 0.000 0.991 178 T CA -0.464 61.590 62.100 -0.077 0.000 0.979 178 T CB 1.176 69.999 68.868 -0.074 0.000 0.943 178 T HN 0.519 nan 8.240 nan 0.000 0.444 179 L N 3.997 124.859 121.223 -0.601 0.000 2.301 179 L HA 0.463 4.803 4.340 -0.001 0.000 0.278 179 L C -0.178 176.454 176.870 -0.396 0.000 1.022 179 L CA -0.055 54.350 54.840 -0.724 0.000 0.854 179 L CB 0.480 41.720 42.059 -1.366 0.000 1.226 179 L HN 0.573 nan 8.230 nan 0.000 0.429 180 T N 6.361 120.763 114.554 -0.252 0.000 2.743 180 T HA 0.604 4.953 4.350 -0.001 0.000 0.293 180 T C 0.101 174.731 174.700 -0.117 0.000 0.945 180 T CA -0.042 61.959 62.100 -0.166 0.000 1.030 180 T CB 0.480 69.278 68.868 -0.117 0.000 0.912 180 T HN 0.453 nan 8.240 nan 0.000 0.483 181 L N 1.994 123.164 121.223 -0.090 0.000 2.183 181 L HA 0.701 5.040 4.340 -0.001 0.000 0.253 181 L C 0.799 177.663 176.870 -0.011 0.000 1.048 181 L CA -1.245 53.584 54.840 -0.018 0.000 0.890 181 L CB 1.863 43.959 42.059 0.061 0.000 1.476 181 L HN 0.602 nan 8.230 nan 0.000 0.455 182 T N -3.716 110.859 114.554 0.036 0.000 2.944 182 T HA 0.250 4.600 4.350 -0.001 0.000 0.284 182 T C 0.539 175.288 174.700 0.082 0.000 1.010 182 T CA -0.725 61.395 62.100 0.034 0.000 1.025 182 T CB 1.687 70.579 68.868 0.040 0.000 1.079 182 T HN 0.642 nan 8.240 nan 0.000 0.516 183 K N 0.062 120.501 120.400 0.066 0.000 2.283 183 K HA -0.160 4.159 4.320 -0.001 0.000 0.202 183 K C 1.649 178.342 176.600 0.154 0.000 1.048 183 K CA 1.275 57.633 56.287 0.119 0.000 0.948 183 K CB -0.183 32.358 32.500 0.068 0.000 0.742 183 K HN 0.753 nan 8.250 nan 0.000 0.458 184 D N 1.047 121.512 120.400 0.108 0.000 2.077 184 D HA -0.175 4.465 4.640 -0.001 0.000 0.196 184 D C 1.357 177.730 176.300 0.122 0.000 0.986 184 D CA 1.244 55.300 54.000 0.094 0.000 0.829 184 D CB 0.150 40.989 40.800 0.064 0.000 0.983 184 D HN 0.333 nan 8.370 nan 0.000 0.453 185 E N -0.824 119.465 120.200 0.149 0.000 2.204 185 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 185 E C 1.984 178.766 176.600 0.303 0.000 0.989 185 E CA 0.330 56.854 56.400 0.206 0.000 0.824 185 E CB -0.172 29.637 29.700 0.180 0.000 0.756 185 E HN 0.464 nan 8.360 nan 0.000 0.477 186 Y N 2.058 122.456 120.300 0.164 0.000 2.145 186 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 186 Y C 1.947 177.989 175.900 0.237 0.000 1.145 186 Y CA 1.299 59.518 58.100 0.198 0.000 1.148 186 Y CB 0.307 38.800 38.460 0.055 0.000 0.981 186 Y HN -0.101 nan 8.280 nan 0.000 0.507 187 E N 0.463 120.713 120.200 0.084 0.000 2.516 187 E HA -0.092 4.257 4.350 -0.001 0.000 0.199 187 E C 1.515 178.088 176.600 -0.044 0.000 1.069 187 E CA 0.655 57.048 56.400 -0.011 0.000 0.876 187 E CB -0.136 29.603 29.700 0.065 0.000 0.843 187 E HN 0.615 nan 8.360 nan 0.000 0.530 188 R N -0.074 120.404 120.500 -0.036 0.000 2.362 188 R HA 0.126 4.466 4.340 -0.001 0.000 0.227 188 R C 0.395 176.404 176.300 -0.485 0.000 0.905 188 R CA 0.207 56.185 56.100 -0.203 0.000 1.067 188 R CB 0.535 30.722 30.300 -0.188 0.000 1.078 188 R HN 0.158 nan 8.270 nan 0.000 0.516 189 H N -0.851 118.176 119.070 -0.072 0.000 2.821 189 H HA 0.306 4.861 4.556 -0.001 0.000 0.373 189 H C 0.084 175.301 175.328 -0.186 0.000 1.165 189 H CA -0.729 55.224 56.048 -0.158 0.000 1.154 189 H CB 1.970 31.593 29.762 -0.233 0.000 1.765 189 H HN -0.061 nan 8.280 nan 0.000 0.549 190 N N 0.052 118.665 118.700 -0.145 0.000 2.516 190 N HA -0.059 4.680 4.740 -0.001 0.000 0.197 190 N C 0.514 175.894 175.510 -0.217 0.000 1.064 190 N CA 0.210 53.191 53.050 -0.115 0.000 0.866 190 N CB 0.719 39.157 38.487 -0.082 0.000 1.255 190 N HN 0.306 nan 8.380 nan 0.000 0.447 191 S N 0.500 115.969 115.700 -0.385 0.000 2.438 191 S HA 0.431 4.901 4.470 -0.001 0.000 0.293 191 S C -1.444 172.739 174.600 -0.695 0.000 1.141 191 S CA -0.505 57.452 58.200 -0.405 0.000 1.080 191 S CB -0.038 63.016 63.200 -0.243 0.000 0.978 191 S HN 0.101 nan 8.310 nan 0.000 0.479 192 Y N 2.725 122.762 120.300 -0.438 0.000 2.338 192 Y HA 0.436 4.986 4.550 -0.000 0.000 0.328 192 Y C 0.599 176.356 175.900 -0.238 0.000 0.965 192 Y CA -0.687 57.226 58.100 -0.311 0.000 1.208 192 Y CB 2.041 40.208 38.460 -0.490 0.000 1.132 192 Y HN 0.695 nan 8.280 nan 0.000 0.469 193 T N 0.955 115.514 114.554 0.009 0.000 2.848 193 T HA 0.386 4.735 4.350 -0.001 0.000 0.285 193 T C -0.972 173.557 174.700 -0.284 0.000 0.995 193 T CA -0.706 61.332 62.100 -0.103 0.000 0.970 193 T CB 0.938 69.739 68.868 -0.113 0.000 0.976 193 T HN 0.779 nan 8.240 nan 0.000 0.441 194 c N 4.889 123.184 118.600 -0.508 0.000 2.239 194 c HA 0.607 5.177 4.570 -0.001 0.000 0.325 194 c C 0.128 173.938 174.090 -0.466 0.000 1.231 194 c CA -0.415 55.381 56.329 -0.888 0.000 1.652 194 c CB -1.255 40.674 42.510 -0.969 0.000 2.284 194 c HN 1.044 nan 8.230 nan 0.000 0.499 195 E N 4.235 124.205 120.200 -0.383 0.000 2.145 195 E HA 0.635 4.985 4.350 -0.001 0.000 0.270 195 E C -0.474 176.015 176.600 -0.186 0.000 0.906 195 E CA -0.242 56.026 56.400 -0.220 0.000 0.761 195 E CB 1.536 31.148 29.700 -0.146 0.000 1.116 195 E HN 0.917 nan 8.360 nan 0.000 0.408 196 A N 3.292 126.019 122.820 -0.155 0.000 2.312 196 A HA 0.609 4.929 4.320 -0.001 0.000 0.328 196 A C -0.539 176.999 177.584 -0.077 0.000 1.158 196 A CA -0.535 51.422 52.037 -0.133 0.000 0.821 196 A CB 1.565 20.462 19.000 -0.171 0.000 1.170 196 A HN 0.568 nan 8.150 nan 0.000 0.490 197 T N 2.417 116.943 114.554 -0.047 0.000 2.833 197 T HA 0.534 4.884 4.350 -0.001 0.000 0.297 197 T C -0.840 173.896 174.700 0.060 0.000 1.015 197 T CA -0.113 61.986 62.100 -0.002 0.000 0.963 197 T CB 0.203 69.067 68.868 -0.006 0.000 0.955 197 T HN 0.689 nan 8.240 nan 0.000 0.449 198 H N 1.911 120.935 119.070 -0.076 0.000 2.930 198 H HA 0.247 4.803 4.556 -0.001 0.000 0.371 198 H C 0.634 175.944 175.328 -0.030 0.000 1.169 198 H CA -0.781 55.226 56.048 -0.069 0.000 1.157 198 H CB 2.041 31.745 29.762 -0.096 0.000 1.789 198 H HN 0.618 nan 8.280 nan 0.000 0.547 199 K N 0.854 121.111 120.400 -0.237 0.000 2.442 199 K HA -0.026 4.293 4.320 -0.001 0.000 0.198 199 K C 0.577 177.162 176.600 -0.024 0.000 1.042 199 K CA 1.488 57.700 56.287 -0.124 0.000 0.958 199 K CB 0.005 32.406 32.500 -0.166 0.000 0.766 199 K HN 0.273 nan 8.250 nan 0.000 0.474 200 T N 0.004 114.596 114.554 0.064 0.000 3.160 200 T HA -0.000 4.349 4.350 -0.001 0.000 0.257 200 T C 0.336 175.091 174.700 0.092 0.000 1.147 200 T CA 0.280 62.458 62.100 0.129 0.000 1.064 200 T CB 0.095 69.115 68.868 0.254 0.000 0.949 200 T HN 0.166 nan 8.240 nan 0.000 0.526 201 S N 0.707 116.449 115.700 0.070 0.000 2.614 201 S HA 0.357 4.826 4.470 -0.001 0.000 0.275 201 S C 1.112 175.726 174.600 0.023 0.000 1.161 201 S CA -0.553 57.673 58.200 0.044 0.000 0.969 201 S CB 1.541 64.766 63.200 0.043 0.000 1.059 201 S HN 0.328 nan 8.310 nan 0.000 0.482 202 T N 0.572 115.135 114.554 0.014 0.000 3.035 202 T HA 0.092 4.441 4.350 -0.001 0.000 0.268 202 T C 0.721 175.421 174.700 0.001 0.000 1.109 202 T CA 0.809 62.912 62.100 0.005 0.000 1.119 202 T CB -0.311 68.560 68.868 0.004 0.000 0.900 202 T HN 0.670 nan 8.240 nan 0.000 0.503 203 S N 1.181 116.882 115.700 0.002 0.000 2.473 203 S HA 0.660 5.129 4.470 -0.001 0.000 0.307 203 S C -3.209 171.387 174.600 -0.008 0.000 1.094 203 S CA -1.756 56.441 58.200 -0.005 0.000 1.070 203 S CB 1.625 64.821 63.200 -0.006 0.000 1.019 203 S HN 0.006 nan 8.310 nan 0.000 0.480 204 P HA 0.137 nan 4.420 nan 0.000 0.265 204 P C -0.804 176.475 177.300 -0.036 0.000 1.187 204 P CA -0.110 62.974 63.100 -0.026 0.000 0.766 204 P CB 0.098 31.777 31.700 -0.036 0.000 0.820 205 I N 3.074 123.616 120.570 -0.046 0.000 2.452 205 I HA 0.076 4.246 4.170 -0.001 0.000 0.287 205 I C 0.060 176.128 176.117 -0.082 0.000 1.079 205 I CA 0.301 61.568 61.300 -0.056 0.000 1.387 205 I CB 0.282 38.245 38.000 -0.063 0.000 1.404 205 I HN 0.001 nan 8.210 nan 0.000 0.522 206 V N 6.612 126.482 119.914 -0.074 0.000 2.409 206 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 206 V C -0.015 176.026 176.094 -0.087 0.000 1.020 206 V CA -0.764 61.481 62.300 -0.092 0.000 0.848 206 V CB 1.537 33.316 31.823 -0.074 0.000 0.990 206 V HN 0.514 nan 8.190 nan 0.000 0.430 207 K N 3.110 123.440 120.400 -0.117 0.000 2.345 207 K HA 0.826 5.146 4.320 -0.001 0.000 0.255 207 K C -0.477 176.076 176.600 -0.078 0.000 0.934 207 K CA -0.211 56.021 56.287 -0.092 0.000 0.801 207 K CB 2.048 34.481 32.500 -0.111 0.000 1.137 207 K HN 0.934 nan 8.250 nan 0.000 0.424 208 S N 1.610 117.301 115.700 -0.015 0.000 2.625 208 S HA 0.834 5.304 4.470 -0.001 0.000 0.271 208 S C -1.059 173.621 174.600 0.133 0.000 1.161 208 S CA -0.970 57.241 58.200 0.017 0.000 0.820 208 S CB 0.926 64.087 63.200 -0.065 0.000 1.137 208 S HN 0.458 nan 8.310 nan 0.000 0.470 209 F N -0.648 119.346 119.950 0.075 0.000 2.726 209 F HA 0.759 5.286 4.527 -0.000 0.000 0.324 209 F C -1.129 174.756 175.800 0.142 0.000 1.140 209 F CA -0.932 57.119 58.000 0.085 0.000 0.964 209 F CB 1.227 40.276 39.000 0.083 0.000 1.399 209 F HN 0.700 nan 8.300 nan 0.000 0.491 210 N N 1.080 119.933 118.700 0.255 0.000 2.296 210 N HA 0.254 4.994 4.740 -0.001 0.000 0.294 210 N C 0.290 176.015 175.510 0.358 0.000 1.033 210 N CA -0.570 52.561 53.050 0.135 0.000 0.839 210 N CB 2.529 41.067 38.487 0.085 0.000 1.395 210 N HN 0.956 nan 8.380 nan 0.000 0.479 211 R N 2.691 123.379 120.500 0.313 0.000 2.211 211 R HA -0.031 4.308 4.340 -0.001 0.000 0.240 211 R C 0.376 176.801 176.300 0.209 0.000 1.144 211 R CA 1.392 57.687 56.100 0.325 0.000 0.992 211 R CB 0.094 30.445 30.300 0.085 0.000 0.869 211 R HN 0.552 nan 8.270 nan 0.000 0.462 212 N N 0.422 119.210 118.700 0.146 0.000 2.422 212 N HA -0.035 4.705 4.740 -0.001 0.000 0.181 212 N C -0.169 175.402 175.510 0.101 0.000 1.080 212 N CA 0.372 53.481 53.050 0.099 0.000 0.893 212 N CB 0.299 38.821 38.487 0.059 0.000 0.973 212 N HN 0.403 nan 8.380 nan 0.000 0.456 213 E N 0.759 121.040 120.200 0.134 0.000 2.605 213 E HA 0.390 4.739 4.350 -0.001 0.000 0.255 213 E C 0.163 176.821 176.600 0.096 0.000 1.369 213 E CA -0.482 55.984 56.400 0.111 0.000 1.017 213 E CB 0.708 30.489 29.700 0.135 0.000 1.086 213 E HN 0.091 nan 8.360 nan 0.000 0.605 214 A N 0.000 122.861 122.820 0.069 0.000 2.254 214 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 214 A CA 0.000 52.067 52.037 0.050 0.000 0.836 214 A CB 0.000 19.022 19.000 0.036 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486