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 1e4x_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTPSS LSASLGDRVT IScRASQDIS HYLNWFQQKP DGTVKLLIYY DATA SEQUENCE TSTLHSGVPS RFSGSGSGTD YSLTISNLEE EDIAFYFcQQ GGALPFTFGS DATA SEQUENCE GTKLAIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL DSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 2 I N 1.078 121.645 120.570 -0.005 0.000 2.416 2 I HA 0.127 4.284 4.170 -0.022 0.000 0.288 2 I C 0.613 176.738 176.117 0.013 0.000 1.051 2 I CA -0.156 61.150 61.300 0.009 0.000 1.375 2 I CB 0.828 38.837 38.000 0.016 0.000 1.407 2 I HN 0.140 nan 8.210 nan 0.000 0.516 3 Q N 6.792 126.605 119.800 0.023 0.000 2.241 3 Q HA 0.411 4.738 4.340 -0.022 0.000 0.254 3 Q C -1.150 174.875 176.000 0.041 0.000 0.917 3 Q CA -0.805 55.017 55.803 0.032 0.000 0.919 3 Q CB 1.201 29.959 28.738 0.033 0.000 1.237 3 Q HN 0.470 nan 8.270 nan 0.000 0.434 4 M N 2.858 122.487 119.600 0.049 0.000 2.149 4 M HA 0.300 4.767 4.480 -0.022 0.000 0.342 4 M C -0.895 175.452 176.300 0.077 0.000 1.068 4 M CA -0.353 54.981 55.300 0.058 0.000 0.991 4 M CB 1.351 33.980 32.600 0.048 0.000 1.596 4 M HN 0.515 nan 8.290 nan 0.000 0.439 5 T N 3.389 117.992 114.554 0.081 0.000 2.801 5 T HA 0.398 4.735 4.350 -0.022 0.000 0.306 5 T C -0.146 174.622 174.700 0.112 0.000 1.020 5 T CA -0.414 61.739 62.100 0.088 0.000 0.948 5 T CB 0.883 69.794 68.868 0.072 0.000 0.962 5 T HN 0.577 nan 8.240 nan 0.000 0.465 6 Q N 2.817 122.694 119.800 0.127 0.000 2.282 6 Q HA 0.641 4.968 4.340 -0.022 0.000 0.260 6 Q C -0.650 175.435 176.000 0.143 0.000 0.964 6 Q CA -0.647 55.256 55.803 0.167 0.000 0.880 6 Q CB 1.000 29.855 28.738 0.195 0.000 1.286 6 Q HN 0.745 nan 8.270 nan 0.000 0.445 7 T N 1.029 115.670 114.554 0.145 0.000 2.900 7 T HA 0.649 4.986 4.350 -0.022 0.000 0.303 7 T C -2.789 171.967 174.700 0.093 0.000 1.142 7 T CA -1.690 60.474 62.100 0.105 0.000 1.007 7 T CB 1.654 70.571 68.868 0.081 0.000 1.156 7 T HN 0.446 nan 8.240 nan 0.000 0.490 8 P HA 0.244 nan 4.420 nan 0.000 0.276 8 P C 0.902 178.256 177.300 0.090 0.000 1.261 8 P CA -0.533 62.608 63.100 0.068 0.000 0.800 8 P CB 0.864 32.594 31.700 0.050 0.000 1.066 9 S N -0.866 114.888 115.700 0.090 0.000 2.436 9 S HA 0.024 4.480 4.470 -0.022 0.000 0.228 9 S C 1.007 175.687 174.600 0.134 0.000 1.014 9 S CA 0.511 58.782 58.200 0.118 0.000 0.950 9 S CB -0.651 62.612 63.200 0.105 0.000 0.784 9 S HN 0.745 nan 8.310 nan 0.000 0.504 10 S N 0.180 115.938 115.700 0.097 0.000 2.564 10 S HA 0.777 5.234 4.470 -0.022 0.000 0.274 10 S C -1.438 173.213 174.600 0.085 0.000 1.124 10 S CA -0.832 57.431 58.200 0.104 0.000 0.869 10 S CB 2.028 65.272 63.200 0.072 0.000 1.105 10 S HN 0.432 nan 8.310 nan 0.000 0.472 11 L N 1.438 122.721 121.223 0.100 0.000 2.565 11 L HA 0.720 5.047 4.340 -0.022 0.000 0.261 11 L C -1.094 175.844 176.870 0.113 0.000 0.932 11 L CA 0.075 54.964 54.840 0.082 0.000 0.878 11 L CB 2.004 44.093 42.059 0.050 0.000 1.333 11 L HN 0.855 nan 8.230 nan 0.000 0.409 12 S N 2.509 118.282 115.700 0.122 0.000 2.509 12 S HA 1.017 5.474 4.470 -0.022 0.000 0.297 12 S C -0.549 174.112 174.600 0.101 0.000 1.118 12 S CA 0.013 58.310 58.200 0.160 0.000 1.074 12 S CB 1.652 65.005 63.200 0.255 0.000 1.038 12 S HN 0.997 nan 8.310 nan 0.000 0.498 13 A N 1.869 124.736 122.820 0.078 0.000 2.593 13 A HA 0.844 5.151 4.320 -0.022 0.000 0.290 13 A C -0.755 176.841 177.584 0.020 0.000 1.126 13 A CA -0.725 51.332 52.037 0.033 0.000 0.695 13 A CB 1.269 20.271 19.000 0.004 0.000 1.290 13 A HN 0.618 nan 8.150 nan 0.000 0.414 14 S N 0.207 115.906 115.700 -0.001 0.000 2.638 14 S HA 0.600 5.056 4.470 -0.022 0.000 0.298 14 S C -0.270 174.319 174.600 -0.018 0.000 1.111 14 S CA -0.677 57.516 58.200 -0.012 0.000 1.027 14 S CB 0.818 64.007 63.200 -0.019 0.000 1.064 14 S HN 0.545 nan 8.310 nan 0.000 0.525 15 L N 2.216 123.428 121.223 -0.018 0.000 2.559 15 L HA 0.191 4.518 4.340 -0.022 0.000 0.282 15 L C 1.737 178.590 176.870 -0.029 0.000 1.232 15 L CA 1.684 56.511 54.840 -0.021 0.000 0.885 15 L CB -1.157 40.892 42.059 -0.017 0.000 1.131 15 L HN 1.116 nan 8.230 nan 0.000 0.498 16 G N 1.737 110.514 108.800 -0.039 0.000 2.253 16 G HA2 -0.241 3.705 3.960 -0.022 0.000 0.251 16 G HA3 -0.241 3.705 3.960 -0.022 0.000 0.251 16 G C 0.305 175.172 174.900 -0.055 0.000 0.998 16 G CA 0.160 45.233 45.100 -0.046 0.000 0.621 16 G HN 0.579 nan 8.290 nan 0.000 0.524 17 D N 0.368 120.736 120.400 -0.053 0.000 2.382 17 D HA 0.408 5.035 4.640 -0.022 0.000 0.240 17 D C 0.913 177.162 176.300 -0.085 0.000 1.146 17 D CA -0.169 53.797 54.000 -0.057 0.000 0.897 17 D CB 0.574 41.348 40.800 -0.043 0.000 1.197 17 D HN 0.430 nan 8.370 nan 0.000 0.432 18 R N 0.781 121.230 120.500 -0.086 0.000 2.390 18 R HA 0.405 4.732 4.340 -0.022 0.000 0.291 18 R C -1.188 175.042 176.300 -0.118 0.000 1.070 18 R CA -0.395 55.638 56.100 -0.111 0.000 1.014 18 R CB 0.523 30.767 30.300 -0.094 0.000 1.007 18 R HN 0.158 nan 8.270 nan 0.000 0.466 19 V N 3.178 122.995 119.914 -0.162 0.000 2.656 19 V HA 0.386 4.493 4.120 -0.022 0.000 0.307 19 V C -0.611 175.362 176.094 -0.201 0.000 1.051 19 V CA -0.618 61.582 62.300 -0.167 0.000 0.893 19 V CB 2.419 34.121 31.823 -0.202 0.000 0.999 19 V HN 0.859 nan 8.190 nan 0.000 0.426 20 T N 5.748 120.202 114.554 -0.167 0.000 2.881 20 T HA 0.697 5.034 4.350 -0.022 0.000 0.290 20 T C -0.626 173.973 174.700 -0.169 0.000 1.000 20 T CA -0.223 61.769 62.100 -0.180 0.000 0.978 20 T CB 1.325 70.123 68.868 -0.117 0.000 0.997 20 T HN 0.378 nan 8.240 nan 0.000 0.443 21 I N 1.971 122.395 120.570 -0.243 0.000 2.569 21 I HA 0.562 4.719 4.170 -0.022 0.000 0.296 21 I C -0.080 176.008 176.117 -0.049 0.000 1.028 21 I CA -0.612 60.586 61.300 -0.169 0.000 1.082 21 I CB 2.182 40.001 38.000 -0.302 0.000 1.264 21 I HN 0.535 nan 8.210 nan 0.000 0.429 22 S N 3.213 119.005 115.700 0.154 0.000 2.568 22 S HA 0.618 5.075 4.470 -0.022 0.000 0.293 22 S C -1.250 173.591 174.600 0.402 0.000 1.089 22 S CA -0.556 57.814 58.200 0.282 0.000 0.945 22 S CB 2.022 65.313 63.200 0.151 0.000 1.077 22 S HN 0.587 nan 8.310 nan 0.000 0.485 23 c N 1.901 120.757 118.600 0.427 0.000 2.482 23 c HA 0.700 5.257 4.570 -0.022 0.000 0.317 23 c C -0.122 174.107 174.090 0.232 0.000 1.197 23 c CA -0.713 55.774 56.329 0.264 0.000 1.432 23 c CB 1.272 43.825 42.510 0.073 0.000 2.062 23 c HN 0.939 nan 8.230 nan 0.000 0.471 24 R N 2.161 122.755 120.500 0.157 0.000 2.561 24 R HA 0.746 5.073 4.340 -0.022 0.000 0.297 24 R C -0.647 175.717 176.300 0.108 0.000 0.969 24 R CA -0.123 56.055 56.100 0.129 0.000 0.879 24 R CB 1.425 31.774 30.300 0.082 0.000 1.178 24 R HN 0.877 nan 8.270 nan 0.000 0.445 25 A N 1.761 124.652 122.820 0.120 0.000 2.295 25 A HA 0.306 4.613 4.320 -0.022 0.000 0.318 25 A C 0.789 178.411 177.584 0.062 0.000 1.134 25 A CA -0.402 51.688 52.037 0.087 0.000 0.827 25 A CB 1.282 20.348 19.000 0.111 0.000 1.136 25 A HN 0.918 nan 8.150 nan 0.000 0.493 26 S N 0.450 116.178 115.700 0.047 0.000 2.527 26 S HA 0.082 4.539 4.470 -0.022 0.000 0.222 26 S C 0.560 175.179 174.600 0.032 0.000 0.985 26 S CA 0.467 58.688 58.200 0.035 0.000 0.921 26 S CB -0.157 63.060 63.200 0.029 0.000 0.772 26 S HN 0.722 nan 8.310 nan 0.000 0.529 27 Q N 0.460 120.283 119.800 0.039 0.000 2.484 27 Q HA 0.369 4.696 4.340 -0.022 0.000 0.285 27 Q C -1.643 174.389 176.000 0.053 0.000 1.097 27 Q CA -1.022 54.804 55.803 0.038 0.000 0.802 27 Q CB 1.164 29.922 28.738 0.034 0.000 1.444 27 Q HN 0.160 nan 8.270 nan 0.000 0.429 28 D N 1.588 122.016 120.400 0.048 0.000 2.455 28 D HA 0.046 4.673 4.640 -0.022 0.000 0.241 28 D C 0.234 176.586 176.300 0.088 0.000 1.138 28 D CA 0.235 54.271 54.000 0.060 0.000 0.877 28 D CB 0.700 41.524 40.800 0.040 0.000 1.187 28 D HN 0.584 nan 8.370 nan 0.000 0.451 29 I N -0.606 120.035 120.570 0.118 0.000 3.936 29 I HA 0.190 4.346 4.170 -0.022 0.000 0.330 29 I C 0.213 176.447 176.117 0.194 0.000 1.509 29 I CA -0.659 60.719 61.300 0.130 0.000 1.126 29 I CB -0.129 37.911 38.000 0.066 0.000 1.115 29 I HN 0.123 nan 8.210 nan 0.000 0.424 30 S N 1.821 117.611 115.700 0.149 0.000 3.614 30 S HA -0.277 4.179 4.470 -0.022 0.000 0.360 30 S C 0.609 175.254 174.600 0.076 0.000 1.023 30 S CA 1.447 59.744 58.200 0.162 0.000 1.114 30 S CB -1.973 61.420 63.200 0.322 0.000 0.907 30 S HN 0.963 nan 8.310 nan 0.000 0.470 31 H N -3.871 115.172 119.070 -0.046 0.000 3.631 31 H HA -0.231 4.311 4.556 -0.023 0.000 0.202 31 H C -0.125 174.838 175.328 -0.608 0.000 1.029 31 H CA 1.751 57.559 56.048 -0.398 0.000 1.208 31 H CB -1.308 27.955 29.762 -0.832 0.000 1.124 31 H HN 0.691 nan 8.280 nan 0.000 0.329 32 Y N 1.110 121.387 120.300 -0.040 0.000 2.568 32 Y HA 0.263 4.803 4.550 -0.017 0.000 0.338 32 Y C 0.251 176.002 175.900 -0.248 0.000 1.245 32 Y CA -0.041 58.066 58.100 0.012 0.000 1.667 32 Y CB 0.445 38.950 38.460 0.076 0.000 1.568 32 Y HN 0.138 nan 8.280 nan 0.000 0.471 33 L N 4.445 125.496 121.223 -0.287 0.000 2.404 33 L HA 0.528 4.855 4.340 -0.022 0.000 0.272 33 L C -1.588 175.050 176.870 -0.386 0.000 0.980 33 L CA -0.408 54.121 54.840 -0.518 0.000 0.836 33 L CB 1.312 42.714 42.059 -1.094 0.000 1.238 33 L HN 0.470 nan 8.230 nan 0.000 0.408 34 N N 4.327 122.797 118.700 -0.384 0.000 2.361 34 N HA 0.432 5.159 4.740 -0.022 0.000 0.302 34 N C -1.518 173.677 175.510 -0.525 0.000 1.074 34 N CA -0.163 52.683 53.050 -0.341 0.000 0.850 34 N CB 1.590 39.935 38.487 -0.237 0.000 1.228 34 N HN 0.505 nan 8.380 nan 0.000 0.491 35 W N 1.393 122.519 121.300 -0.290 0.000 2.532 35 W HA 0.495 5.144 4.660 -0.017 0.000 0.321 35 W C -0.562 175.652 176.519 -0.507 0.000 1.037 35 W CA -0.600 56.611 57.345 -0.222 0.000 1.220 35 W CB 0.841 30.255 29.460 -0.077 0.000 1.361 35 W HN 0.327 nan 8.180 nan 0.000 0.468 36 F N 1.810 121.675 119.950 -0.141 0.000 2.507 36 F HA 0.437 4.955 4.527 -0.015 0.000 0.327 36 F C 0.222 175.728 175.800 -0.490 0.000 1.068 36 F CA -1.106 56.603 58.000 -0.484 0.000 0.965 36 F CB 1.861 40.140 39.000 -1.202 0.000 1.192 36 F HN 0.156 nan 8.300 nan 0.000 0.476 37 Q N 2.645 122.310 119.800 -0.226 0.000 2.340 37 Q HA 0.365 4.692 4.340 -0.022 0.000 0.268 37 Q C -1.575 174.331 176.000 -0.156 0.000 1.031 37 Q CA -0.785 54.779 55.803 -0.399 0.000 0.804 37 Q CB 2.227 30.727 28.738 -0.397 0.000 1.286 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 Q N 3.407 123.173 119.800 -0.056 0.000 2.337 38 Q HA 0.386 4.713 4.340 -0.022 0.000 0.270 38 Q C -1.244 174.815 176.000 0.098 0.000 1.043 38 Q CA -0.814 55.074 55.803 0.142 0.000 0.794 38 Q CB 1.375 30.359 28.738 0.411 0.000 1.281 38 Q HN 0.399 nan 8.270 nan 0.000 0.446 39 K N 3.477 123.918 120.400 0.068 0.000 2.106 39 K HA 0.324 4.630 4.320 -0.022 0.000 0.246 39 K C -1.993 174.639 176.600 0.054 0.000 0.987 39 K CA -2.169 54.152 56.287 0.055 0.000 0.904 39 K CB 0.771 33.294 32.500 0.038 0.000 1.071 39 K HN 0.425 nan 8.250 nan 0.000 0.453 40 P HA -0.178 nan 4.420 nan 0.000 0.218 40 P C 0.367 177.678 177.300 0.019 0.000 1.146 40 P CA 1.344 64.462 63.100 0.029 0.000 0.813 40 P CB 0.142 31.862 31.700 0.033 0.000 0.778 41 D N -1.766 118.647 120.400 0.022 0.000 2.352 41 D HA 0.055 4.682 4.640 -0.022 0.000 0.232 41 D C 1.404 177.714 176.300 0.017 0.000 1.055 41 D CA 0.642 54.653 54.000 0.017 0.000 0.891 41 D CB -1.073 39.738 40.800 0.017 0.000 0.897 41 D HN 0.225 nan 8.370 nan 0.000 0.529 42 G N -0.382 108.431 108.800 0.021 0.000 2.179 42 G HA2 -0.284 3.662 3.960 -0.022 0.000 0.260 42 G HA3 -0.284 3.662 3.960 -0.022 0.000 0.260 42 G C 0.421 175.346 174.900 0.042 0.000 0.977 42 G CA 0.337 45.451 45.100 0.024 0.000 0.641 42 G HN 0.472 nan 8.290 nan 0.000 0.533 43 T N 0.655 115.235 114.554 0.043 0.000 2.934 43 T HA 0.426 4.763 4.350 -0.022 0.000 0.306 43 T C 0.354 175.098 174.700 0.073 0.000 1.042 43 T CA 0.433 62.563 62.100 0.050 0.000 1.145 43 T CB 2.233 71.124 68.868 0.039 0.000 0.982 43 T HN 0.594 nan 8.240 nan 0.000 0.544 44 V N 4.219 124.187 119.914 0.091 0.000 2.656 44 V HA 0.518 4.624 4.120 -0.022 0.000 0.307 44 V C -0.105 176.072 176.094 0.137 0.000 1.051 44 V CA -0.875 61.504 62.300 0.132 0.000 0.893 44 V CB 2.067 33.994 31.823 0.173 0.000 0.999 44 V HN 0.766 nan 8.190 nan 0.000 0.426 45 K N 3.107 123.587 120.400 0.134 0.000 2.426 45 K HA 0.639 4.945 4.320 -0.022 0.000 0.251 45 K C -1.389 175.305 176.600 0.158 0.000 0.941 45 K CA -0.991 55.379 56.287 0.137 0.000 0.808 45 K CB 2.704 35.229 32.500 0.041 0.000 1.265 45 K HN 0.474 nan 8.250 nan 0.000 0.432 46 L N 3.891 125.198 121.223 0.140 0.000 2.281 46 L HA 0.221 4.548 4.340 -0.022 0.000 0.285 46 L C 0.075 176.907 176.870 -0.063 0.000 1.074 46 L CA 0.315 55.031 54.840 -0.206 0.000 0.817 46 L CB 0.271 42.166 42.059 -0.274 0.000 1.168 46 L HN 0.750 nan 8.230 nan 0.000 0.434 47 L N 5.080 126.196 121.223 -0.178 0.000 2.200 47 L HA 0.294 4.621 4.340 -0.022 0.000 0.200 47 L C 0.268 177.106 176.870 -0.054 0.000 1.072 47 L CA 0.456 55.215 54.840 -0.135 0.000 0.787 47 L CB 0.008 41.901 42.059 -0.277 0.000 0.957 47 L HN 0.484 nan 8.230 nan 0.000 0.459 48 I N -0.637 119.914 120.570 -0.032 0.000 2.619 48 I HA 0.282 4.439 4.170 -0.022 0.000 0.292 48 I C -1.305 174.816 176.117 0.008 0.000 1.100 48 I CA -0.867 60.425 61.300 -0.014 0.000 1.043 48 I CB 2.261 40.337 38.000 0.126 0.000 1.239 48 I HN -0.044 nan 8.210 nan 0.000 0.420 49 Y N 3.241 123.516 120.300 -0.042 0.000 2.605 49 Y HA 0.550 5.096 4.550 -0.007 0.000 0.343 49 Y C -0.152 175.791 175.900 0.071 0.000 1.036 49 Y CA -1.954 56.112 58.100 -0.057 0.000 1.065 49 Y CB 0.329 38.713 38.460 -0.127 0.000 1.288 49 Y HN 0.538 nan 8.280 nan 0.000 0.481 50 Y N 1.792 122.152 120.300 0.100 0.000 3.078 50 Y HA -0.323 4.213 4.550 -0.023 0.000 0.202 50 Y C 0.984 176.867 175.900 -0.028 0.000 1.322 50 Y CA 1.443 59.538 58.100 -0.008 0.000 1.118 50 Y CB -1.751 36.713 38.460 0.007 0.000 1.343 50 Y HN 1.062 nan 8.280 nan 0.000 0.499 51 T N -2.368 112.119 114.554 -0.111 0.000 12.209 51 T HA -0.361 3.976 4.350 -0.022 0.000 0.417 51 T C 0.897 175.657 174.700 0.100 0.000 1.458 51 T CA 2.960 65.074 62.100 0.024 0.000 2.409 51 T CB -1.591 67.339 68.868 0.103 0.000 2.842 51 T HN 1.398 nan 8.240 nan 0.000 0.841 52 S N -0.628 115.071 115.700 -0.002 0.000 2.893 52 S HA 0.354 4.811 4.470 -0.022 0.000 0.258 52 S C 0.084 174.634 174.600 -0.083 0.000 1.034 52 S CA 0.041 58.235 58.200 -0.009 0.000 1.167 52 S CB 0.838 64.035 63.200 -0.005 0.000 1.137 52 S HN 0.428 nan 8.310 nan 0.000 0.650 53 T N 3.855 118.287 114.554 -0.203 0.000 2.729 53 T HA 0.513 4.849 4.350 -0.022 0.000 0.296 53 T C -0.362 174.069 174.700 -0.449 0.000 0.928 53 T CA -0.200 61.678 62.100 -0.370 0.000 1.045 53 T CB 0.460 68.972 68.868 -0.592 0.000 0.902 53 T HN 0.185 nan 8.240 nan 0.000 0.500 54 L N 4.274 125.368 121.223 -0.214 0.000 2.416 54 L HA 0.260 4.587 4.340 -0.022 0.000 0.272 54 L C 0.784 177.633 176.870 -0.034 0.000 1.161 54 L CA -0.106 54.668 54.840 -0.109 0.000 0.845 54 L CB 0.088 42.133 42.059 -0.023 0.000 1.119 54 L HN 0.603 nan 8.230 nan 0.000 0.464 55 H N 1.326 120.364 119.070 -0.054 0.000 2.597 55 H HA 0.271 4.811 4.556 -0.026 0.000 0.370 55 H C -0.093 175.263 175.328 0.046 0.000 1.281 55 H CA -0.839 55.276 56.048 0.112 0.000 1.422 55 H CB 0.761 30.612 29.762 0.149 0.000 1.524 55 H HN 0.644 nan 8.280 nan 0.000 0.607 56 S N 0.851 116.484 115.700 -0.112 0.000 2.626 56 S HA 0.227 4.684 4.470 -0.022 0.000 0.303 56 S C 1.351 175.845 174.600 -0.176 0.000 1.256 56 S CA 0.856 58.951 58.200 -0.175 0.000 1.069 56 S CB -0.325 62.720 63.200 -0.258 0.000 0.807 56 S HN 0.995 nan 8.310 nan 0.000 0.500 57 G N 1.871 110.621 108.800 -0.082 0.000 2.205 57 G HA2 -0.278 3.669 3.960 -0.022 0.000 0.261 57 G HA3 -0.278 3.669 3.960 -0.022 0.000 0.261 57 G C 0.224 175.099 174.900 -0.041 0.000 0.980 57 G CA 0.087 45.151 45.100 -0.060 0.000 0.632 57 G HN 0.765 nan 8.290 nan 0.000 0.533 58 V N 3.217 123.104 119.914 -0.046 0.000 2.655 58 V HA 0.390 4.497 4.120 -0.022 0.000 0.300 58 V C -0.881 175.239 176.094 0.043 0.000 1.044 58 V CA -0.768 61.504 62.300 -0.047 0.000 1.095 58 V CB 0.912 32.673 31.823 -0.103 0.000 0.952 58 V HN 0.282 nan 8.190 nan 0.000 0.485 59 P HA 0.162 nan 4.420 nan 0.000 0.274 59 P C 0.664 178.087 177.300 0.206 0.000 1.231 59 P CA -0.334 62.873 63.100 0.177 0.000 0.790 59 P CB 0.629 32.455 31.700 0.209 0.000 0.951 60 S N 1.639 117.402 115.700 0.104 0.000 2.547 60 S HA -0.150 4.306 4.470 -0.022 0.000 0.235 60 S C 1.420 176.042 174.600 0.036 0.000 0.980 60 S CA 0.237 58.478 58.200 0.067 0.000 0.941 60 S CB -0.756 62.459 63.200 0.027 0.000 0.763 60 S HN 0.581 nan 8.310 nan 0.000 0.532 61 R N -0.284 120.219 120.500 0.005 0.000 2.280 61 R HA 0.163 4.490 4.340 -0.022 0.000 0.207 61 R C -0.311 175.824 176.300 -0.276 0.000 1.043 61 R CA 0.266 56.278 56.100 -0.146 0.000 1.006 61 R CB -0.520 29.640 30.300 -0.234 0.000 0.885 61 R HN 0.392 nan 8.270 nan 0.000 0.467 62 F N 1.808 121.727 119.950 -0.053 0.000 2.375 62 F HA 0.310 4.819 4.527 -0.030 0.000 0.333 62 F C 0.612 176.362 175.800 -0.085 0.000 1.104 62 F CA 0.001 57.954 58.000 -0.079 0.000 1.149 62 F CB 1.642 40.610 39.000 -0.054 0.000 1.190 62 F HN 0.109 nan 8.300 nan 0.000 0.533 63 S N 0.654 116.380 115.700 0.043 0.000 2.588 63 S HA 0.877 5.333 4.470 -0.022 0.000 0.269 63 S C -0.842 173.738 174.600 -0.034 0.000 1.157 63 S CA -0.799 57.405 58.200 0.008 0.000 0.824 63 S CB 1.529 64.713 63.200 -0.027 0.000 1.126 63 S HN 0.969 nan 8.310 nan 0.000 0.464 64 G N 0.158 108.961 108.800 0.004 0.000 2.574 64 G HA2 0.796 4.743 3.960 -0.022 0.000 0.299 64 G HA3 0.796 4.743 3.960 -0.022 0.000 0.299 64 G C -0.843 174.107 174.900 0.083 0.000 1.298 64 G CA -0.479 44.647 45.100 0.044 0.000 0.952 64 G HN 1.632 nan 8.290 nan 0.000 0.477 65 S N -1.351 114.432 115.700 0.138 0.000 2.607 65 S HA 0.975 5.432 4.470 -0.022 0.000 0.273 65 S C -0.117 174.590 174.600 0.179 0.000 1.148 65 S CA -0.156 58.114 58.200 0.117 0.000 0.833 65 S CB 1.836 65.061 63.200 0.041 0.000 1.130 65 S HN 2.543 nan 8.310 nan 0.000 0.470 66 G N -0.042 108.808 108.800 0.085 0.000 2.361 66 G HA2 0.508 4.455 3.960 -0.022 0.000 0.331 66 G HA3 0.508 4.455 3.960 -0.022 0.000 0.331 66 G C -0.763 174.010 174.900 -0.213 0.000 1.324 66 G CA 0.149 45.151 45.100 -0.164 0.000 0.984 66 G HN 2.290 nan 8.290 nan 0.000 0.586 67 S N -1.879 113.410 115.700 -0.685 0.000 2.643 67 S HA 0.903 5.360 4.470 -0.022 0.000 0.266 67 S C 1.115 175.334 174.600 -0.636 0.000 1.130 67 S CA 0.723 58.507 58.200 -0.693 0.000 0.817 67 S CB 1.085 64.098 63.200 -0.311 0.000 1.107 67 S HN 3.040 nan 8.310 nan 0.000 0.471 68 G N 1.233 109.796 108.800 -0.395 0.000 2.677 68 G HA2 -0.333 3.614 3.960 -0.022 0.000 0.321 68 G HA3 -0.333 3.614 3.960 -0.022 0.000 0.321 68 G C 0.826 175.686 174.900 -0.067 0.000 1.181 68 G CA 1.204 46.196 45.100 -0.179 0.000 0.965 68 G HN 1.709 nan 8.290 nan 0.000 0.548 69 T N 0.982 115.460 114.554 -0.127 0.000 2.985 69 T HA 0.342 4.679 4.350 -0.022 0.000 0.254 69 T C -0.440 174.211 174.700 -0.081 0.000 1.021 69 T CA 0.889 62.991 62.100 0.002 0.000 0.957 69 T CB 0.081 68.940 68.868 -0.016 0.000 1.047 69 T HN 0.414 nan 8.240 nan 0.000 0.511 70 D N 1.185 121.323 120.400 -0.436 0.000 2.440 70 D HA 0.452 5.079 4.640 -0.022 0.000 0.239 70 D C -1.171 174.759 176.300 -0.615 0.000 1.084 70 D CA -0.199 53.595 54.000 -0.343 0.000 0.843 70 D CB 0.818 41.487 40.800 -0.218 0.000 1.097 70 D HN 0.263 nan 8.370 nan 0.000 0.531 71 Y N 0.051 120.397 120.300 0.078 0.000 2.536 71 Y HA 0.647 5.180 4.550 -0.029 0.000 0.347 71 Y C 0.306 176.378 175.900 0.286 0.000 1.000 71 Y CA -0.766 57.430 58.100 0.160 0.000 1.051 71 Y CB 2.266 40.812 38.460 0.143 0.000 1.259 71 Y HN 0.081 nan 8.280 nan 0.000 0.468 72 S N 1.580 117.541 115.700 0.435 0.000 2.564 72 S HA 0.625 5.082 4.470 -0.022 0.000 0.274 72 S C -2.074 172.508 174.600 -0.029 0.000 1.124 72 S CA -0.623 57.719 58.200 0.237 0.000 0.869 72 S CB 1.962 65.190 63.200 0.047 0.000 1.105 72 S HN 0.506 nan 8.310 nan 0.000 0.472 73 L N 2.200 123.094 121.223 -0.548 0.000 2.341 73 L HA 0.827 5.154 4.340 -0.022 0.000 0.278 73 L C -0.729 175.850 176.870 -0.485 0.000 1.005 73 L CA 0.411 54.734 54.840 -0.862 0.000 0.818 73 L CB 1.707 42.697 42.059 -1.783 0.000 1.259 73 L HN 0.630 nan 8.230 nan 0.000 0.418 74 T N 5.928 120.286 114.554 -0.327 0.000 2.876 74 T HA 0.633 4.970 4.350 -0.022 0.000 0.289 74 T C -0.561 173.945 174.700 -0.323 0.000 1.014 74 T CA -0.205 61.729 62.100 -0.277 0.000 0.986 74 T CB 1.287 70.043 68.868 -0.186 0.000 1.021 74 T HN 0.469 nan 8.240 nan 0.000 0.458 75 I N 2.634 122.975 120.570 -0.382 0.000 2.382 75 I HA 0.208 4.365 4.170 -0.022 0.000 0.285 75 I C 1.527 177.446 176.117 -0.330 0.000 1.007 75 I CA -0.603 60.382 61.300 -0.524 0.000 1.142 75 I CB 1.849 39.477 38.000 -0.619 0.000 1.289 75 I HN 0.781 nan 8.210 nan 0.000 0.453 76 S N 4.230 119.762 115.700 -0.279 0.000 2.368 76 S HA -0.063 4.394 4.470 -0.022 0.000 0.225 76 S C 0.579 175.085 174.600 -0.157 0.000 1.030 76 S CA 0.824 58.917 58.200 -0.180 0.000 0.999 76 S CB -0.344 62.774 63.200 -0.137 0.000 0.844 76 S HN 0.748 nan 8.310 nan 0.000 0.459 77 N N 0.809 119.407 118.700 -0.170 0.000 2.581 77 N HA 0.480 5.206 4.740 -0.022 0.000 0.279 77 N C -1.622 173.806 175.510 -0.135 0.000 1.124 77 N CA -0.431 52.545 53.050 -0.124 0.000 0.833 77 N CB 1.693 40.126 38.487 -0.090 0.000 1.338 77 N HN 0.203 nan 8.380 nan 0.000 0.533 78 L N 1.500 122.649 121.223 -0.122 0.000 2.490 78 L HA 0.153 4.480 4.340 -0.022 0.000 0.274 78 L C 0.090 176.926 176.870 -0.057 0.000 1.201 78 L CA 0.848 55.624 54.840 -0.106 0.000 0.869 78 L CB 0.287 42.303 42.059 -0.072 0.000 1.123 78 L HN 0.449 nan 8.230 nan 0.000 0.484 79 E N 3.051 123.233 120.200 -0.031 0.000 2.264 79 E HA 0.115 4.452 4.350 -0.022 0.000 0.260 79 E C 0.206 176.828 176.600 0.037 0.000 0.961 79 E CA -0.473 55.931 56.400 0.007 0.000 0.834 79 E CB 1.475 31.189 29.700 0.023 0.000 1.230 79 E HN 0.694 nan 8.360 nan 0.000 0.412 80 E N 1.052 121.274 120.200 0.035 0.000 2.118 80 E HA -0.222 4.115 4.350 -0.022 0.000 0.195 80 E C 1.456 178.099 176.600 0.072 0.000 0.992 80 E CA 1.763 58.190 56.400 0.045 0.000 0.804 80 E CB 0.149 29.866 29.700 0.029 0.000 0.741 80 E HN 0.545 nan 8.360 nan 0.000 0.458 81 E N -0.168 120.080 120.200 0.079 0.000 2.472 81 E HA -0.170 4.167 4.350 -0.022 0.000 0.200 81 E C 0.749 177.439 176.600 0.149 0.000 1.046 81 E CA 1.052 57.510 56.400 0.096 0.000 0.871 81 E CB 0.084 29.834 29.700 0.085 0.000 0.806 81 E HN 0.251 nan 8.360 nan 0.000 0.533 82 D N 0.912 121.426 120.400 0.190 0.000 2.348 82 D HA 0.032 4.659 4.640 -0.022 0.000 0.211 82 D C 0.461 176.957 176.300 0.326 0.000 0.998 82 D CA 0.161 54.349 54.000 0.314 0.000 0.873 82 D CB 0.199 41.167 40.800 0.280 0.000 0.925 82 D HN 0.234 nan 8.370 nan 0.000 0.524 83 I N 1.881 122.577 120.570 0.210 0.000 2.581 83 I HA 0.263 4.420 4.170 -0.022 0.000 0.285 83 I C 0.693 176.932 176.117 0.205 0.000 1.129 83 I CA 0.197 61.621 61.300 0.208 0.000 1.397 83 I CB -0.470 37.611 38.000 0.135 0.000 1.399 83 I HN -0.111 nan 8.210 nan 0.000 0.537 84 A N 6.914 129.897 122.820 0.272 0.000 2.438 84 A HA 0.567 4.874 4.320 -0.022 0.000 0.301 84 A C -1.668 176.067 177.584 0.251 0.000 1.101 84 A CA -0.636 51.491 52.037 0.150 0.000 0.621 84 A CB 0.840 19.765 19.000 -0.126 0.000 1.350 84 A HN 0.358 nan 8.150 nan 0.000 0.496 85 F N 1.158 121.096 119.950 -0.021 0.000 2.404 85 F HA 0.743 5.259 4.527 -0.018 0.000 0.354 85 F C -1.272 174.527 175.800 -0.003 0.000 1.122 85 F CA -0.692 57.370 58.000 0.103 0.000 1.080 85 F CB 0.644 39.720 39.000 0.126 0.000 1.131 85 F HN 0.423 nan 8.300 nan 0.000 0.471 86 Y N 6.539 126.694 120.300 -0.241 0.000 2.409 86 Y HA 0.576 5.115 4.550 -0.020 0.000 0.339 86 Y C -0.696 175.103 175.900 -0.169 0.000 1.033 86 Y CA -1.049 56.973 58.100 -0.130 0.000 1.094 86 Y CB 1.454 39.924 38.460 0.016 0.000 1.210 86 Y HN 0.488 nan 8.280 nan 0.000 0.456 87 F N 0.474 120.501 119.950 0.129 0.000 2.608 87 F HA 0.719 5.236 4.527 -0.017 0.000 0.309 87 F C -0.797 175.190 175.800 0.312 0.000 1.103 87 F CA -1.872 56.201 58.000 0.122 0.000 0.954 87 F CB 0.177 39.144 39.000 -0.055 0.000 1.267 87 F HN 0.606 nan 8.300 nan 0.000 0.444 88 c N 1.738 120.482 118.600 0.240 0.000 2.362 88 c HA 0.836 5.393 4.570 -0.022 0.000 0.363 88 c C -0.502 173.728 174.090 0.233 0.000 1.220 88 c CA -0.417 55.791 56.329 -0.201 0.000 2.379 88 c CB 1.472 43.431 42.510 -0.918 0.000 2.351 88 c HN 1.104 nan 8.230 nan 0.000 0.582 89 Q N 1.106 120.956 119.800 0.083 0.000 2.289 89 Q HA 0.434 4.761 4.340 -0.022 0.000 0.270 89 Q C -1.309 174.601 176.000 -0.149 0.000 1.038 89 Q CA -0.134 55.697 55.803 0.046 0.000 0.812 89 Q CB 1.980 30.827 28.738 0.181 0.000 1.300 89 Q HN 0.929 nan 8.270 nan 0.000 0.427 90 Q N 0.995 120.697 119.800 -0.164 0.000 2.259 90 Q HA 0.590 4.917 4.340 -0.022 0.000 0.249 90 Q C 0.287 176.217 176.000 -0.118 0.000 0.914 90 Q CA -0.097 55.624 55.803 -0.137 0.000 0.904 90 Q CB 1.247 29.942 28.738 -0.071 0.000 1.213 90 Q HN 0.671 nan 8.270 nan 0.000 0.428 91 G N 1.016 109.750 108.800 -0.110 0.000 3.735 91 G HA2 0.294 4.241 3.960 -0.022 0.000 0.283 91 G HA3 0.294 4.241 3.960 -0.022 0.000 0.283 91 G C 0.579 175.435 174.900 -0.073 0.000 1.007 91 G CA -0.117 44.801 45.100 -0.305 0.000 0.821 91 G HN 0.792 nan 8.290 nan 0.000 0.505 92 G N -0.288 108.563 108.800 0.085 0.000 2.777 92 G HA2 0.489 4.436 3.960 -0.022 0.000 0.211 92 G HA3 0.489 4.436 3.960 -0.022 0.000 0.211 92 G C 0.481 175.424 174.900 0.072 0.000 1.149 92 G CA 0.923 46.078 45.100 0.092 0.000 0.785 92 G HN 0.892 nan 8.290 nan 0.000 0.536 93 A N -0.708 122.193 122.820 0.134 0.000 2.605 93 A HA 0.644 4.951 4.320 -0.022 0.000 0.294 93 A C -1.168 176.345 177.584 -0.118 0.000 1.062 93 A CA -0.669 51.379 52.037 0.018 0.000 0.682 93 A CB 0.705 19.705 19.000 -0.000 0.000 1.278 93 A HN 0.096 nan 8.150 nan 0.000 0.410 94 L N 2.604 123.640 121.223 -0.311 0.000 2.375 94 L HA 0.496 4.823 4.340 -0.022 0.000 0.271 94 L C -1.623 175.084 176.870 -0.273 0.000 1.107 94 L CA -1.634 52.892 54.840 -0.523 0.000 0.806 94 L CB 1.022 42.800 42.059 -0.468 0.000 1.146 94 L HN 0.610 nan 8.230 nan 0.000 0.447 95 P HA 0.211 nan 4.420 nan 0.000 0.279 95 P C -0.827 176.290 177.300 -0.305 0.000 1.239 95 P CA -0.435 62.458 63.100 -0.345 0.000 0.789 95 P CB 0.549 32.141 31.700 -0.181 0.000 0.933 96 F N 1.013 120.873 119.950 -0.150 0.000 2.553 96 F HA 0.259 4.774 4.527 -0.019 0.000 0.356 96 F C 1.638 177.241 175.800 -0.328 0.000 1.142 96 F CA 0.389 58.248 58.000 -0.234 0.000 1.322 96 F CB -0.169 38.672 39.000 -0.265 0.000 1.126 96 F HN 0.306 nan 8.300 nan 0.000 0.599 97 T N -0.706 113.742 114.554 -0.176 0.000 2.906 97 T HA 0.759 5.096 4.350 -0.022 0.000 0.295 97 T C -1.051 173.430 174.700 -0.365 0.000 1.075 97 T CA -0.878 61.073 62.100 -0.248 0.000 1.005 97 T CB 1.532 70.362 68.868 -0.064 0.000 1.136 97 T HN 0.155 nan 8.240 nan 0.000 0.498 98 F N 0.226 120.209 119.950 0.056 0.000 2.507 98 F HA 0.731 5.243 4.527 -0.024 0.000 0.327 98 F C 1.145 176.980 175.800 0.059 0.000 1.068 98 F CA -0.611 57.429 58.000 0.067 0.000 0.965 98 F CB 1.626 40.635 39.000 0.016 0.000 1.192 98 F HN 1.023 nan 8.300 nan 0.000 0.476 99 G N 0.016 108.997 108.800 0.302 0.000 2.580 99 G HA2 0.286 4.232 3.960 -0.022 0.000 0.278 99 G HA3 0.286 4.232 3.960 -0.022 0.000 0.278 99 G C 0.480 175.504 174.900 0.206 0.000 1.212 99 G CA -0.474 44.745 45.100 0.199 0.000 0.939 99 G HN 0.622 nan 8.290 nan 0.000 0.513 100 S N -0.765 115.035 115.700 0.168 0.000 2.522 100 S HA 0.341 4.798 4.470 -0.022 0.000 0.227 100 S C 1.110 175.838 174.600 0.215 0.000 0.986 100 S CA 0.989 59.289 58.200 0.166 0.000 0.929 100 S CB -0.550 62.731 63.200 0.136 0.000 0.769 100 S HN 1.775 nan 8.310 nan 0.000 0.529 101 G N 0.037 108.924 108.800 0.146 0.000 2.629 101 G HA2 -0.067 3.880 3.960 -0.022 0.000 0.686 101 G HA3 -0.067 3.880 3.960 -0.022 0.000 0.686 101 G C -0.748 174.167 174.900 0.026 0.000 1.232 101 G CA -0.769 44.265 45.100 -0.110 0.000 0.803 101 G HN 0.141 nan 8.290 nan 0.000 0.638 102 T N 1.144 115.637 114.554 -0.102 0.000 2.881 102 T HA 0.525 4.861 4.350 -0.022 0.000 0.291 102 T C -0.137 174.718 174.700 0.257 0.000 0.990 102 T CA -0.593 61.585 62.100 0.131 0.000 0.976 102 T CB 1.651 70.594 68.868 0.125 0.000 0.970 102 T HN 0.682 nan 8.240 nan 0.000 0.438 103 K N 3.774 124.392 120.400 0.364 0.000 2.284 103 K HA 0.394 4.701 4.320 -0.022 0.000 0.287 103 K C -0.737 176.040 176.600 0.294 0.000 1.081 103 K CA -0.599 55.941 56.287 0.422 0.000 0.910 103 K CB 0.026 32.726 32.500 0.333 0.000 1.088 103 K HN 0.541 nan 8.250 nan 0.000 0.478 104 L N 3.889 125.307 121.223 0.325 0.000 2.264 104 L HA 0.594 4.921 4.340 -0.022 0.000 0.289 104 L C -0.470 176.537 176.870 0.230 0.000 1.044 104 L CA -0.376 54.608 54.840 0.241 0.000 0.807 104 L CB 1.116 43.329 42.059 0.258 0.000 1.192 104 L HN 0.852 nan 8.230 nan 0.000 0.425 105 A N 5.775 128.718 122.820 0.205 0.000 2.387 105 A HA 0.691 4.997 4.320 -0.022 0.000 0.298 105 A C -0.730 176.957 177.584 0.171 0.000 1.165 105 A CA -0.760 51.407 52.037 0.216 0.000 0.814 105 A CB 1.383 20.573 19.000 0.317 0.000 1.357 105 A HN 0.524 nan 8.150 nan 0.000 0.443 106 I N 1.265 121.921 120.570 0.143 0.000 2.395 106 I HA 0.224 4.380 4.170 -0.022 0.000 0.289 106 I C 0.515 176.673 176.117 0.068 0.000 1.023 106 I CA -0.007 61.334 61.300 0.070 0.000 1.350 106 I CB 1.027 39.029 38.000 0.004 0.000 1.409 106 I HN 0.782 nan 8.210 nan 0.000 0.507 107 K N 7.816 128.229 120.400 0.022 0.000 2.205 107 K HA 0.515 4.822 4.320 -0.022 0.000 0.279 107 K C -0.299 176.144 176.600 -0.262 0.000 1.027 107 K CA -0.432 55.827 56.287 -0.046 0.000 0.932 107 K CB 1.122 33.649 32.500 0.045 0.000 1.032 107 K HN 0.788 nan 8.250 nan 0.000 0.466 108 R N 1.620 121.755 120.500 -0.608 0.000 2.846 108 R HA 0.668 4.995 4.340 -0.022 0.000 0.263 108 R C -1.353 174.706 176.300 -0.402 0.000 1.080 108 R CA -1.162 54.660 56.100 -0.464 0.000 0.961 108 R CB 0.782 30.800 30.300 -0.470 0.000 1.231 108 R HN 0.490 nan 8.270 nan 0.000 0.465 109 A N 0.920 123.631 122.820 -0.182 0.000 2.340 109 A HA 0.304 4.611 4.320 -0.022 0.000 0.268 109 A C -0.696 176.939 177.584 0.083 0.000 1.100 109 A CA -0.546 51.476 52.037 -0.025 0.000 0.803 109 A CB 0.037 19.040 19.000 0.005 0.000 1.043 109 A HN 0.690 nan 8.150 nan 0.000 0.488 110 D N 0.465 120.997 120.400 0.220 0.000 2.548 110 D HA 0.371 4.998 4.640 -0.022 0.000 0.231 110 D C 0.127 176.583 176.300 0.260 0.000 1.142 110 D CA 1.682 55.879 54.000 0.329 0.000 0.866 110 D CB 0.529 41.470 40.800 0.236 0.000 1.190 110 D HN 0.774 nan 8.370 nan 0.000 0.469 111 A N 0.867 123.898 122.820 0.351 0.000 2.437 111 A HA 0.666 4.973 4.320 -0.022 0.000 0.293 111 A C -0.411 177.366 177.584 0.320 0.000 1.038 111 A CA -0.648 51.547 52.037 0.263 0.000 0.708 111 A CB 1.426 20.545 19.000 0.198 0.000 1.251 111 A HN 0.571 nan 8.150 nan 0.000 0.409 112 A N 3.761 126.722 122.820 0.235 0.000 2.407 112 A HA 0.696 5.003 4.320 -0.022 0.000 0.248 112 A C -2.221 175.446 177.584 0.137 0.000 1.082 112 A CA -1.220 50.942 52.037 0.209 0.000 0.785 112 A CB -0.376 18.712 19.000 0.147 0.000 1.020 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.123 nan 4.420 nan 0.000 0.271 113 P C -0.379 176.970 177.300 0.082 0.000 1.216 113 P CA 0.164 63.313 63.100 0.082 0.000 0.771 113 P CB 0.431 32.043 31.700 -0.147 0.000 0.864 114 T N 2.920 117.545 114.554 0.118 0.000 2.727 114 T HA 0.243 4.580 4.350 -0.022 0.000 0.295 114 T C 0.250 175.008 174.700 0.097 0.000 0.915 114 T CA -0.095 62.061 62.100 0.093 0.000 1.066 114 T CB -0.051 68.875 68.868 0.096 0.000 0.891 114 T HN 0.093 nan 8.240 nan 0.000 0.516 115 V N 3.988 123.932 119.914 0.051 0.000 2.435 115 V HA 0.578 4.685 4.120 -0.022 0.000 0.290 115 V C 0.044 176.142 176.094 0.007 0.000 1.030 115 V CA -0.667 61.651 62.300 0.030 0.000 0.881 115 V CB 1.876 33.679 31.823 -0.034 0.000 0.983 115 V HN 0.901 nan 8.190 nan 0.000 0.445 116 S N 4.894 120.602 115.700 0.014 0.000 2.571 116 S HA 0.681 5.138 4.470 -0.022 0.000 0.284 116 S C -0.681 173.694 174.600 -0.376 0.000 1.128 116 S CA -0.397 57.701 58.200 -0.170 0.000 0.970 116 S CB 1.942 65.131 63.200 -0.019 0.000 1.039 116 S HN 0.686 nan 8.310 nan 0.000 0.485 117 I N 2.744 122.993 120.570 -0.535 0.000 2.493 117 I HA 0.712 4.868 4.170 -0.022 0.000 0.298 117 I C -1.867 173.840 176.117 -0.683 0.000 0.998 117 I CA -0.929 60.154 61.300 -0.362 0.000 1.137 117 I CB 0.826 38.811 38.000 -0.025 0.000 1.310 117 I HN 0.561 nan 8.210 nan 0.000 0.445 118 F N 7.259 127.187 119.950 -0.037 0.000 2.556 118 F HA 0.590 5.103 4.527 -0.022 0.000 0.314 118 F C -2.276 173.367 175.800 -0.262 0.000 1.106 118 F CA -2.019 55.888 58.000 -0.155 0.000 0.911 118 F CB 1.566 40.487 39.000 -0.131 0.000 1.190 118 F HN 0.270 nan 8.300 nan 0.000 0.448 119 P HA 0.333 nan 4.420 nan 0.000 0.278 119 P C -2.765 174.377 177.300 -0.264 0.000 1.266 119 P CA -1.820 60.947 63.100 -0.556 0.000 0.807 119 P CB 0.348 31.569 31.700 -0.798 0.000 1.094 120 P HA 0.112 nan 4.420 nan 0.000 0.271 120 P C -0.028 177.147 177.300 -0.209 0.000 1.218 120 P CA 0.032 62.943 63.100 -0.315 0.000 0.780 120 P CB 0.171 31.529 31.700 -0.570 0.000 0.901 121 S N -0.071 115.536 115.700 -0.155 0.000 2.646 121 S HA 0.204 4.660 4.470 -0.022 0.000 0.276 121 S C 1.328 175.876 174.600 -0.087 0.000 1.222 121 S CA -0.052 58.087 58.200 -0.102 0.000 1.014 121 S CB 0.712 63.863 63.200 -0.081 0.000 0.991 121 S HN 0.459 nan 8.310 nan 0.000 0.533 122 S N 0.180 115.847 115.700 -0.055 0.000 2.399 122 S HA -0.209 4.248 4.470 -0.022 0.000 0.231 122 S C 1.585 176.161 174.600 -0.039 0.000 1.022 122 S CA 1.124 59.302 58.200 -0.036 0.000 0.983 122 S CB -0.801 62.389 63.200 -0.018 0.000 0.803 122 S HN 0.874 nan 8.310 nan 0.000 0.480 123 E N 1.309 121.483 120.200 -0.043 0.000 2.070 123 E HA -0.281 4.055 4.350 -0.022 0.000 0.197 123 E C 2.340 178.911 176.600 -0.048 0.000 1.004 123 E CA 1.486 57.862 56.400 -0.040 0.000 0.805 123 E CB -0.243 29.432 29.700 -0.042 0.000 0.744 123 E HN 0.758 nan 8.360 nan 0.000 0.451 124 Q N -0.100 119.660 119.800 -0.067 0.000 2.137 124 Q HA -0.094 4.233 4.340 -0.022 0.000 0.198 124 Q C 2.371 178.327 176.000 -0.074 0.000 0.960 124 Q CA 0.757 56.513 55.803 -0.078 0.000 0.847 124 Q CB 0.072 28.744 28.738 -0.109 0.000 0.915 124 Q HN 0.361 nan 8.270 nan 0.000 0.448 125 L N -0.114 121.063 121.223 -0.077 0.000 2.046 125 L HA -0.182 4.144 4.340 -0.022 0.000 0.208 125 L C 2.434 179.292 176.870 -0.022 0.000 1.077 125 L CA 1.463 56.272 54.840 -0.051 0.000 0.747 125 L CB -0.590 41.448 42.059 -0.035 0.000 0.896 125 L HN 0.223 nan 8.230 nan 0.000 0.432 126 T N -0.808 113.733 114.554 -0.021 0.000 2.803 126 T HA -0.153 4.183 4.350 -0.022 0.000 0.269 126 T C 1.924 176.616 174.700 -0.013 0.000 1.052 126 T CA 1.619 63.712 62.100 -0.012 0.000 1.136 126 T CB -0.184 68.677 68.868 -0.012 0.000 0.864 126 T HN 0.527 nan 8.240 nan 0.000 0.467 127 S N -0.051 115.636 115.700 -0.021 0.000 2.603 127 S HA 0.352 4.809 4.470 -0.022 0.000 0.220 127 S C 1.708 176.298 174.600 -0.018 0.000 0.967 127 S CA 0.629 58.817 58.200 -0.020 0.000 0.920 127 S CB -0.063 63.121 63.200 -0.027 0.000 0.773 127 S HN 0.682 nan 8.310 nan 0.000 0.529 128 G N -0.532 108.260 108.800 -0.015 0.000 2.176 128 G HA2 -0.015 3.932 3.960 -0.022 0.000 0.232 128 G HA3 -0.015 3.932 3.960 -0.022 0.000 0.232 128 G C 0.316 175.207 174.900 -0.014 0.000 0.986 128 G CA -0.241 44.855 45.100 -0.007 0.000 0.643 128 G HN 1.137 nan 8.290 nan 0.000 0.522 129 G N -1.065 107.713 108.800 -0.037 0.000 2.788 129 G HA2 0.944 4.890 3.960 -0.022 0.000 0.293 129 G HA3 0.944 4.890 3.960 -0.022 0.000 0.293 129 G C -0.558 174.278 174.900 -0.106 0.000 1.305 129 G CA -0.080 44.986 45.100 -0.056 0.000 1.005 129 G HN 1.708 nan 8.290 nan 0.000 0.496 130 A N -0.139 122.590 122.820 -0.153 0.000 2.497 130 A HA 0.693 5.000 4.320 -0.022 0.000 0.280 130 A C -0.549 176.854 177.584 -0.301 0.000 1.065 130 A CA -0.359 51.490 52.037 -0.314 0.000 0.781 130 A CB 1.277 19.977 19.000 -0.500 0.000 1.289 130 A HN 0.740 nan 8.150 nan 0.000 0.415 131 S N 0.845 116.378 115.700 -0.279 0.000 2.451 131 S HA 0.631 5.087 4.470 -0.022 0.000 0.301 131 S C -0.308 174.157 174.600 -0.225 0.000 1.116 131 S CA -0.420 57.640 58.200 -0.232 0.000 1.093 131 S CB 1.405 64.504 63.200 -0.169 0.000 1.017 131 S HN 0.707 nan 8.310 nan 0.000 0.482 132 V N 4.409 124.193 119.914 -0.216 0.000 2.384 132 V HA 0.619 4.726 4.120 -0.022 0.000 0.287 132 V C -0.040 176.091 176.094 0.063 0.000 1.020 132 V CA -0.678 61.596 62.300 -0.044 0.000 0.850 132 V CB 1.306 33.174 31.823 0.074 0.000 0.987 132 V HN 0.673 nan 8.190 nan 0.000 0.436 133 V N 3.713 123.730 119.914 0.171 0.000 2.864 133 V HA 0.791 4.897 4.120 -0.022 0.000 0.314 133 V C -0.689 175.523 176.094 0.197 0.000 1.073 133 V CA -0.378 62.018 62.300 0.161 0.000 0.956 133 V CB 1.962 33.709 31.823 -0.127 0.000 1.023 133 V HN 0.907 nan 8.190 nan 0.000 0.435 134 c N 5.491 124.146 118.600 0.092 0.000 2.397 134 c HA 0.694 5.251 4.570 -0.022 0.000 0.325 134 c C -0.744 173.289 174.090 -0.095 0.000 1.201 134 c CA -0.618 55.679 56.329 -0.053 0.000 1.377 134 c CB 0.729 43.143 42.510 -0.160 0.000 2.038 134 c HN 0.779 nan 8.230 nan 0.000 0.457 135 F N 4.117 124.199 119.950 0.219 0.000 2.411 135 F HA 0.507 5.021 4.527 -0.022 0.000 0.355 135 F C 0.148 176.014 175.800 0.109 0.000 1.117 135 F CA -0.856 57.246 58.000 0.170 0.000 1.139 135 F CB 0.662 39.794 39.000 0.220 0.000 1.120 135 F HN 0.252 nan 8.300 nan 0.000 0.493 136 L N 5.083 126.481 121.223 0.292 0.000 2.360 136 L HA 0.353 4.680 4.340 -0.022 0.000 0.265 136 L C -0.365 176.750 176.870 0.408 0.000 1.066 136 L CA -0.180 54.786 54.840 0.209 0.000 0.929 136 L CB -0.422 41.657 42.059 0.034 0.000 1.306 136 L HN 0.409 nan 8.230 nan 0.000 0.434 137 N N 1.570 120.464 118.700 0.323 0.000 2.456 137 N HA 0.284 5.011 4.740 -0.022 0.000 0.296 137 N C -0.146 175.507 175.510 0.238 0.000 1.102 137 N CA -0.795 52.408 53.050 0.255 0.000 0.924 137 N CB 0.748 39.321 38.487 0.143 0.000 1.186 137 N HN 0.303 nan 8.380 nan 0.000 0.492 138 N N -0.061 118.693 118.700 0.092 0.000 2.666 138 N HA -0.225 4.502 4.740 -0.022 0.000 0.274 138 N C -1.252 174.326 175.510 0.112 0.000 1.043 138 N CA 0.692 53.754 53.050 0.019 0.000 0.782 138 N CB -1.429 37.077 38.487 0.030 0.000 0.912 138 N HN 0.465 nan 8.380 nan 0.000 0.556 139 F N -1.659 118.340 119.950 0.083 0.000 2.575 139 F HA 0.852 5.366 4.527 -0.022 0.000 0.330 139 F C -0.384 175.584 175.800 0.279 0.000 1.056 139 F CA -1.527 56.507 58.000 0.057 0.000 0.964 139 F CB 1.416 40.261 39.000 -0.258 0.000 1.258 139 F HN 0.051 nan 8.300 nan 0.000 0.484 140 Y N 2.031 122.611 120.300 0.466 0.000 2.376 140 Y HA 0.447 4.983 4.550 -0.023 0.000 0.321 140 Y C -2.944 173.301 175.900 0.575 0.000 1.189 140 Y CA -2.016 56.377 58.100 0.489 0.000 1.069 140 Y CB 2.236 40.862 38.460 0.277 0.000 1.292 140 Y HN 0.500 nan 8.280 nan 0.000 0.430 141 P HA 0.170 nan 4.420 nan 0.000 0.307 141 P C -0.255 177.036 177.300 -0.015 0.000 1.306 141 P CA -0.059 62.690 63.100 -0.586 0.000 0.742 141 P CB 1.048 32.458 31.700 -0.484 0.000 1.349 142 K N -1.135 119.069 120.400 -0.327 0.000 2.167 142 K HA 0.029 4.336 4.320 -0.022 0.000 0.203 142 K C 0.019 176.617 176.600 -0.004 0.000 1.052 142 K CA 0.699 56.737 56.287 -0.415 0.000 0.956 142 K CB -0.521 31.308 32.500 -1.120 0.000 0.735 142 K HN 0.181 nan 8.250 nan 0.000 0.451 143 D N 1.600 121.991 120.400 -0.016 0.000 2.458 143 D HA 0.176 4.803 4.640 -0.022 0.000 0.243 143 D C -0.428 175.963 176.300 0.151 0.000 1.146 143 D CA 0.522 54.545 54.000 0.038 0.000 0.877 143 D CB 1.187 41.979 40.800 -0.013 0.000 1.176 143 D HN 0.277 nan 8.370 nan 0.000 0.461 144 I N 1.713 122.347 120.570 0.105 0.000 2.787 144 I HA 0.195 4.351 4.170 -0.022 0.000 0.294 144 I C -1.610 174.527 176.117 0.032 0.000 1.365 144 I CA -0.636 60.664 61.300 -0.001 0.000 1.029 144 I CB 2.110 39.881 38.000 -0.381 0.000 1.313 144 I HN 0.086 nan 8.210 nan 0.000 0.431 145 N N 4.116 122.805 118.700 -0.018 0.000 2.284 145 N HA 0.676 5.403 4.740 -0.022 0.000 0.300 145 N C -1.726 173.751 175.510 -0.055 0.000 1.047 145 N CA -0.340 52.712 53.050 0.004 0.000 0.821 145 N CB 2.741 41.234 38.487 0.009 0.000 1.337 145 N HN 0.312 nan 8.380 nan 0.000 0.482 146 V N 2.299 122.188 119.914 -0.041 0.000 2.495 146 V HA 0.548 4.655 4.120 -0.022 0.000 0.298 146 V C -1.000 175.019 176.094 -0.125 0.000 1.031 146 V CA -0.562 61.654 62.300 -0.140 0.000 0.871 146 V CB 1.324 33.041 31.823 -0.177 0.000 0.988 146 V HN 0.602 nan 8.190 nan 0.000 0.432 147 K N 5.675 125.953 120.400 -0.203 0.000 2.376 147 K HA 0.462 4.769 4.320 -0.022 0.000 0.257 147 K C -1.711 174.753 176.600 -0.227 0.000 0.939 147 K CA -0.566 55.649 56.287 -0.120 0.000 0.809 147 K CB 1.306 33.764 32.500 -0.068 0.000 1.121 147 K HN 0.729 nan 8.250 nan 0.000 0.425 148 W N 3.797 125.091 121.300 -0.010 0.000 2.390 148 W HA 0.375 5.022 4.660 -0.022 0.000 0.312 148 W C -0.141 176.359 176.519 -0.031 0.000 1.123 148 W CA -0.487 56.853 57.345 -0.008 0.000 1.202 148 W CB 1.338 30.802 29.460 0.007 0.000 1.251 148 W HN 0.232 nan 8.180 nan 0.000 0.511 149 K N 4.217 124.738 120.400 0.203 0.000 2.378 149 K HA 0.569 4.876 4.320 -0.022 0.000 0.252 149 K C -1.019 175.566 176.600 -0.025 0.000 0.931 149 K CA -0.897 55.423 56.287 0.055 0.000 0.794 149 K CB 2.162 34.648 32.500 -0.024 0.000 1.181 149 K HN 0.351 nan 8.250 nan 0.000 0.425 150 I N 3.078 123.562 120.570 -0.144 0.000 2.382 150 I HA 0.104 4.261 4.170 -0.022 0.000 0.285 150 I C -0.477 175.415 176.117 -0.374 0.000 1.007 150 I CA -0.144 60.923 61.300 -0.388 0.000 1.142 150 I CB 1.335 39.063 38.000 -0.453 0.000 1.289 150 I HN 0.707 nan 8.210 nan 0.000 0.453 151 D N 4.867 125.047 120.400 -0.367 0.000 3.090 151 D HA -0.183 4.444 4.640 -0.022 0.000 0.215 151 D C 1.085 177.299 176.300 -0.143 0.000 1.140 151 D CA 1.746 55.615 54.000 -0.218 0.000 0.937 151 D CB -1.037 39.683 40.800 -0.134 0.000 1.108 151 D HN 1.083 nan 8.370 nan 0.000 0.420 152 G N -1.609 107.108 108.800 -0.137 0.000 2.213 152 G HA2 -0.264 3.682 3.960 -0.022 0.000 0.236 152 G HA3 -0.264 3.682 3.960 -0.022 0.000 0.236 152 G C 0.416 175.271 174.900 -0.074 0.000 0.991 152 G CA 0.459 45.505 45.100 -0.090 0.000 0.629 152 G HN 0.554 nan 8.290 nan 0.000 0.517 153 S N 0.422 116.069 115.700 -0.089 0.000 2.585 153 S HA 0.505 4.961 4.470 -0.022 0.000 0.277 153 S C 0.165 174.734 174.600 -0.051 0.000 1.241 153 S CA -0.419 57.740 58.200 -0.067 0.000 1.041 153 S CB 1.806 64.959 63.200 -0.078 0.000 0.987 153 S HN 0.454 nan 8.310 nan 0.000 0.512 154 E N 1.090 121.276 120.200 -0.023 0.000 2.360 154 E HA 0.210 4.547 4.350 -0.022 0.000 0.269 154 E C -0.311 176.298 176.600 0.014 0.000 1.022 154 E CA -0.360 56.044 56.400 0.008 0.000 0.887 154 E CB 0.509 30.218 29.700 0.014 0.000 0.990 154 E HN 0.248 nan 8.360 nan 0.000 0.426 155 R N 2.865 123.401 120.500 0.059 0.000 2.409 155 R HA 0.094 4.421 4.340 -0.022 0.000 0.313 155 R C 0.327 176.674 176.300 0.079 0.000 0.953 155 R CA -0.215 55.914 56.100 0.048 0.000 0.849 155 R CB 0.786 31.105 30.300 0.032 0.000 1.171 155 R HN 0.579 nan 8.270 nan 0.000 0.458 156 Q N 1.828 121.655 119.800 0.046 0.000 2.387 156 Q HA 0.168 4.494 4.340 -0.022 0.000 0.212 156 Q C -0.255 175.760 176.000 0.024 0.000 0.925 156 Q CA 0.157 55.992 55.803 0.052 0.000 0.901 156 Q CB -0.105 28.660 28.738 0.046 0.000 1.020 156 Q HN 0.363 nan 8.270 nan 0.000 0.545 157 N N 0.951 119.653 118.700 0.003 0.000 2.518 157 N HA 0.328 5.055 4.740 -0.022 0.000 0.266 157 N C 0.513 175.997 175.510 -0.044 0.000 1.196 157 N CA 1.655 54.698 53.050 -0.011 0.000 0.947 157 N CB 0.846 39.327 38.487 -0.009 0.000 1.098 157 N HN 0.482 nan 8.380 nan 0.000 0.450 158 G N -0.226 108.544 108.800 -0.050 0.000 2.132 158 G HA2 -0.217 3.730 3.960 -0.022 0.000 0.234 158 G HA3 -0.217 3.730 3.960 -0.022 0.000 0.234 158 G C -0.413 174.400 174.900 -0.145 0.000 0.989 158 G CA 0.040 45.087 45.100 -0.088 0.000 0.676 158 G HN 0.461 nan 8.290 nan 0.000 0.522 159 V N 1.684 121.531 119.914 -0.111 0.000 2.439 159 V HA 0.676 4.783 4.120 -0.022 0.000 0.282 159 V C 0.097 176.161 176.094 -0.049 0.000 1.039 159 V CA -0.807 61.417 62.300 -0.125 0.000 0.913 159 V CB 1.697 33.513 31.823 -0.012 0.000 0.983 159 V HN 0.207 nan 8.190 nan 0.000 0.460 160 L N 4.795 125.983 121.223 -0.058 0.000 2.372 160 L HA 0.576 4.902 4.340 -0.022 0.000 0.273 160 L C -0.402 176.426 176.870 -0.069 0.000 0.989 160 L CA -0.364 54.451 54.840 -0.042 0.000 0.841 160 L CB 1.534 43.566 42.059 -0.045 0.000 1.225 160 L HN 0.610 nan 8.230 nan 0.000 0.414 161 D N 1.500 121.821 120.400 -0.132 0.000 2.181 161 D HA 0.526 5.153 4.640 -0.022 0.000 0.248 161 D C -0.312 175.669 176.300 -0.532 0.000 1.020 161 D CA -0.098 53.669 54.000 -0.390 0.000 0.891 161 D CB 2.892 43.319 40.800 -0.622 0.000 1.187 161 D HN 0.319 nan 8.370 nan 0.000 0.443 162 S N 0.896 116.233 115.700 -0.605 0.000 2.540 162 S HA 0.549 5.006 4.470 -0.022 0.000 0.275 162 S C -1.771 172.623 174.600 -0.343 0.000 1.123 162 S CA -0.806 57.200 58.200 -0.324 0.000 0.907 162 S CB 0.992 64.159 63.200 -0.055 0.000 1.081 162 S HN 0.369 nan 8.310 nan 0.000 0.476 163 W N 3.329 124.697 121.300 0.112 0.000 2.656 163 W HA 0.331 4.979 4.660 -0.021 0.000 0.327 163 W C 0.405 176.989 176.519 0.107 0.000 1.041 163 W CA -0.794 56.630 57.345 0.130 0.000 1.229 163 W CB 1.618 31.150 29.460 0.119 0.000 1.397 163 W HN 0.790 nan 8.180 nan 0.000 0.479 164 T N -1.007 113.726 114.554 0.298 0.000 2.828 164 T HA 0.158 4.495 4.350 -0.022 0.000 0.290 164 T C 0.051 174.895 174.700 0.239 0.000 1.019 164 T CA -0.499 61.717 62.100 0.193 0.000 1.031 164 T CB 1.358 70.283 68.868 0.095 0.000 1.001 164 T HN 0.137 nan 8.240 nan 0.000 0.531 165 D N 0.472 120.967 120.400 0.159 0.000 2.377 165 D HA 0.139 4.766 4.640 -0.022 0.000 0.245 165 D C 0.384 176.727 176.300 0.072 0.000 1.196 165 D CA -0.353 53.745 54.000 0.164 0.000 0.962 165 D CB 0.402 41.259 40.800 0.094 0.000 1.127 165 D HN 0.698 nan 8.370 nan 0.000 0.471 166 Q N 0.823 120.628 119.800 0.009 0.000 2.269 166 Q HA -0.084 4.242 4.340 -0.022 0.000 0.300 166 Q C -0.640 175.229 176.000 -0.219 0.000 1.070 166 Q CA 0.191 55.764 55.803 -0.384 0.000 0.957 166 Q CB 0.360 28.920 28.738 -0.297 0.000 1.131 166 Q HN 0.304 nan 8.270 nan 0.000 0.377 167 D N 1.706 121.950 120.400 -0.260 0.000 2.424 167 D HA -0.007 4.620 4.640 -0.022 0.000 0.244 167 D C 0.351 176.583 176.300 -0.114 0.000 1.134 167 D CA 0.294 54.204 54.000 -0.149 0.000 0.881 167 D CB 0.883 41.599 40.800 -0.140 0.000 1.191 167 D HN 0.509 nan 8.370 nan 0.000 0.445 168 S N 2.234 117.892 115.700 -0.070 0.000 2.474 168 S HA -0.084 4.372 4.470 -0.022 0.000 0.235 168 S C 1.289 175.860 174.600 -0.048 0.000 0.997 168 S CA 0.850 59.022 58.200 -0.047 0.000 0.949 168 S CB 0.060 63.243 63.200 -0.029 0.000 0.766 168 S HN 0.470 nan 8.310 nan 0.000 0.517 169 K N 0.498 120.863 120.400 -0.058 0.000 2.312 169 K HA 0.053 4.360 4.320 -0.022 0.000 0.206 169 K C 1.040 177.603 176.600 -0.061 0.000 1.121 169 K CA 0.983 57.240 56.287 -0.051 0.000 0.923 169 K CB 0.045 32.520 32.500 -0.043 0.000 1.162 169 K HN 0.255 nan 8.250 nan 0.000 0.478 170 D N -0.350 120.005 120.400 -0.076 0.000 2.398 170 D HA 0.064 4.691 4.640 -0.022 0.000 0.210 170 D C -0.031 176.199 176.300 -0.117 0.000 1.094 170 D CA 0.108 54.060 54.000 -0.081 0.000 0.839 170 D CB 0.575 41.338 40.800 -0.062 0.000 0.963 170 D HN -0.074 nan 8.370 nan 0.000 0.506 171 S N -0.866 114.747 115.700 -0.144 0.000 3.270 171 S HA -0.193 4.264 4.470 -0.022 0.000 0.293 171 S C 0.648 175.093 174.600 -0.257 0.000 1.278 171 S CA 1.185 59.267 58.200 -0.197 0.000 1.038 171 S CB -2.545 60.541 63.200 -0.190 0.000 1.218 171 S HN 0.856 nan 8.310 nan 0.000 0.659 172 T N -1.131 113.280 114.554 -0.238 0.000 2.881 172 T HA 0.703 5.040 4.350 -0.022 0.000 0.278 172 T C -0.289 174.102 174.700 -0.516 0.000 0.982 172 T CA -0.525 61.440 62.100 -0.225 0.000 0.989 172 T CB 0.865 69.668 68.868 -0.108 0.000 1.058 172 T HN 0.164 nan 8.240 nan 0.000 0.529 173 Y N -0.499 119.595 120.300 -0.343 0.000 2.509 173 Y HA 0.646 5.182 4.550 -0.023 0.000 0.341 173 Y C 0.525 175.910 175.900 -0.859 0.000 1.038 173 Y CA -0.746 57.035 58.100 -0.530 0.000 1.089 173 Y CB 2.554 40.645 38.460 -0.616 0.000 1.241 173 Y HN 0.802 nan 8.280 nan 0.000 0.468 174 S N 3.128 118.701 115.700 -0.210 0.000 2.595 174 S HA 0.732 5.189 4.470 -0.022 0.000 0.281 174 S C -1.315 173.443 174.600 0.263 0.000 1.117 174 S CA -0.932 57.275 58.200 0.013 0.000 0.873 174 S CB 2.111 65.334 63.200 0.038 0.000 1.108 174 S HN 0.663 nan 8.310 nan 0.000 0.477 175 M N 1.581 121.398 119.600 0.361 0.000 2.470 175 M HA 0.565 5.031 4.480 -0.022 0.000 0.285 175 M C -1.780 174.625 176.300 0.175 0.000 1.213 175 M CA -0.349 55.062 55.300 0.185 0.000 0.901 175 M CB 2.164 34.848 32.600 0.140 0.000 1.718 175 M HN 0.621 nan 8.290 nan 0.000 0.469 176 S N 1.706 117.438 115.700 0.053 0.000 2.473 176 S HA 0.673 5.130 4.470 -0.022 0.000 0.307 176 S C -1.283 173.303 174.600 -0.023 0.000 1.094 176 S CA -0.387 57.898 58.200 0.143 0.000 1.070 176 S CB 1.466 64.776 63.200 0.183 0.000 1.019 176 S HN 0.672 nan 8.310 nan 0.000 0.480 177 S N 3.259 118.988 115.700 0.047 0.000 2.561 177 S HA 0.686 5.142 4.470 -0.022 0.000 0.303 177 S C -1.068 173.700 174.600 0.279 0.000 1.110 177 S CA -0.391 57.899 58.200 0.150 0.000 1.034 177 S CB 1.255 64.596 63.200 0.235 0.000 1.010 177 S HN 0.669 nan 8.310 nan 0.000 0.482 178 T N 5.081 119.705 114.554 0.116 0.000 2.809 178 T HA 0.460 4.796 4.350 -0.022 0.000 0.284 178 T C -1.110 173.389 174.700 -0.335 0.000 0.992 178 T CA -0.427 61.643 62.100 -0.051 0.000 0.957 178 T CB 1.109 69.927 68.868 -0.083 0.000 0.942 178 T HN 0.564 nan 8.240 nan 0.000 0.439 179 L N 3.887 124.669 121.223 -0.736 0.000 2.272 179 L HA 0.653 4.979 4.340 -0.022 0.000 0.289 179 L C -0.308 176.282 176.870 -0.465 0.000 1.032 179 L CA 0.219 54.514 54.840 -0.908 0.000 0.810 179 L CB 1.065 42.122 42.059 -1.669 0.000 1.205 179 L HN 0.540 nan 8.230 nan 0.000 0.422 180 T N 6.428 120.802 114.554 -0.300 0.000 2.779 180 T HA 0.747 5.084 4.350 -0.022 0.000 0.280 180 T C -0.573 174.050 174.700 -0.128 0.000 0.987 180 T CA -0.199 61.786 62.100 -0.192 0.000 0.966 180 T CB 0.883 69.666 68.868 -0.141 0.000 0.933 180 T HN 0.427 nan 8.240 nan 0.000 0.442 181 L N 2.043 123.210 121.223 -0.093 0.000 2.283 181 L HA 0.675 5.002 4.340 -0.022 0.000 0.259 181 L C 0.871 177.739 176.870 -0.004 0.000 1.027 181 L CA -1.110 53.720 54.840 -0.016 0.000 0.828 181 L CB 1.385 43.488 42.059 0.073 0.000 1.380 181 L HN 0.652 nan 8.230 nan 0.000 0.425 182 T N -3.020 111.554 114.554 0.034 0.000 2.828 182 T HA 0.181 4.518 4.350 -0.022 0.000 0.290 182 T C 0.911 175.653 174.700 0.071 0.000 1.019 182 T CA -0.470 61.650 62.100 0.032 0.000 1.031 182 T CB 0.933 69.823 68.868 0.036 0.000 1.001 182 T HN 0.659 nan 8.240 nan 0.000 0.531 183 K N 0.715 121.149 120.400 0.057 0.000 2.057 183 K HA -0.152 4.155 4.320 -0.022 0.000 0.207 183 K C 1.253 177.940 176.600 0.146 0.000 1.049 183 K CA 1.886 58.234 56.287 0.102 0.000 0.931 183 K CB -0.653 31.883 32.500 0.061 0.000 0.714 183 K HN 0.714 nan 8.250 nan 0.000 0.440 184 D N 0.830 121.285 120.400 0.091 0.000 2.144 184 D HA -0.162 4.465 4.640 -0.022 0.000 0.200 184 D C 1.840 178.195 176.300 0.091 0.000 0.978 184 D CA 0.814 54.858 54.000 0.075 0.000 0.833 184 D CB -0.177 40.649 40.800 0.043 0.000 0.961 184 D HN 0.452 nan 8.370 nan 0.000 0.470 185 E N -0.305 119.966 120.200 0.119 0.000 2.110 185 E HA -0.211 4.126 4.350 -0.022 0.000 0.193 185 E C 1.986 178.745 176.600 0.266 0.000 0.988 185 E CA 0.582 57.083 56.400 0.167 0.000 0.804 185 E CB -0.084 29.710 29.700 0.158 0.000 0.745 185 E HN 0.318 nan 8.360 nan 0.000 0.458 186 Y N 1.403 121.787 120.300 0.141 0.000 2.242 186 Y HA -0.132 4.404 4.550 -0.022 0.000 0.291 186 Y C 1.733 177.756 175.900 0.204 0.000 1.137 186 Y CA 1.714 59.922 58.100 0.182 0.000 1.181 186 Y CB 0.042 38.512 38.460 0.017 0.000 0.989 186 Y HN 0.009 nan 8.280 nan 0.000 0.527 187 E N -0.339 119.880 120.200 0.031 0.000 2.347 187 E HA -0.117 4.220 4.350 -0.022 0.000 0.196 187 E C 2.017 178.558 176.600 -0.098 0.000 1.008 187 E CA 0.314 56.676 56.400 -0.064 0.000 0.852 187 E CB 0.012 29.726 29.700 0.022 0.000 0.783 187 E HN 0.442 nan 8.360 nan 0.000 0.505 188 R N -0.276 120.159 120.500 -0.108 0.000 2.236 188 R HA 0.030 4.357 4.340 -0.022 0.000 0.208 188 R C 0.532 176.498 176.300 -0.555 0.000 1.036 188 R CA 0.594 56.512 56.100 -0.303 0.000 1.001 188 R CB 0.226 30.324 30.300 -0.336 0.000 0.896 188 R HN 0.159 nan 8.270 nan 0.000 0.464 189 H N -1.980 117.042 119.070 -0.080 0.000 2.797 189 H HA 0.287 4.830 4.556 -0.022 0.000 0.362 189 H C 0.219 175.450 175.328 -0.162 0.000 1.183 189 H CA -0.801 55.162 56.048 -0.143 0.000 1.197 189 H CB 1.711 31.340 29.762 -0.222 0.000 1.835 189 H HN -0.088 nan 8.280 nan 0.000 0.567 190 N N -0.031 118.618 118.700 -0.086 0.000 2.606 190 N HA -0.041 4.685 4.740 -0.022 0.000 0.208 190 N C 0.185 175.587 175.510 -0.180 0.000 1.046 190 N CA 0.375 53.375 53.050 -0.084 0.000 0.891 190 N CB 0.724 39.177 38.487 -0.057 0.000 1.344 190 N HN 0.515 nan 8.380 nan 0.000 0.437 191 S N 0.202 115.699 115.700 -0.339 0.000 2.480 191 S HA 0.500 4.957 4.470 -0.022 0.000 0.286 191 S C -1.047 173.134 174.600 -0.698 0.000 1.180 191 S CA -0.518 57.452 58.200 -0.384 0.000 1.075 191 S CB 0.806 63.866 63.200 -0.233 0.000 0.996 191 S HN 0.106 nan 8.310 nan 0.000 0.487 192 Y N 1.095 121.117 120.300 -0.464 0.000 2.338 192 Y HA 0.521 5.058 4.550 -0.022 0.000 0.333 192 Y C 0.237 176.040 175.900 -0.162 0.000 0.968 192 Y CA -0.533 57.381 58.100 -0.310 0.000 1.123 192 Y CB 2.487 40.655 38.460 -0.487 0.000 1.165 192 Y HN 0.765 nan 8.280 nan 0.000 0.452 193 T N 2.416 117.027 114.554 0.094 0.000 2.893 193 T HA 0.481 4.818 4.350 -0.022 0.000 0.293 193 T C -1.010 173.620 174.700 -0.116 0.000 1.027 193 T CA -0.597 61.508 62.100 0.009 0.000 0.988 193 T CB 0.972 69.805 68.868 -0.058 0.000 1.043 193 T HN 0.551 nan 8.240 nan 0.000 0.461 194 c N 2.352 120.755 118.600 -0.327 0.000 2.355 194 c HA 0.587 5.143 4.570 -0.022 0.000 0.332 194 c C 0.252 174.125 174.090 -0.362 0.000 1.255 194 c CA -0.818 55.117 56.329 -0.657 0.000 1.792 194 c CB 0.335 42.364 42.510 -0.802 0.000 2.300 194 c HN 0.857 nan 8.230 nan 0.000 0.515 195 E N 1.482 121.483 120.200 -0.333 0.000 2.155 195 E HA 0.518 4.855 4.350 -0.022 0.000 0.264 195 E C -0.717 175.768 176.600 -0.192 0.000 0.886 195 E CA -0.161 56.118 56.400 -0.201 0.000 0.752 195 E CB 1.658 31.276 29.700 -0.137 0.000 1.133 195 E HN 0.788 nan 8.360 nan 0.000 0.414 196 A N 3.079 125.801 122.820 -0.164 0.000 2.269 196 A HA 0.381 4.688 4.320 -0.022 0.000 0.302 196 A C -0.107 177.417 177.584 -0.099 0.000 1.266 196 A CA -0.335 51.608 52.037 -0.156 0.000 0.894 196 A CB 0.565 19.461 19.000 -0.173 0.000 1.147 196 A HN 0.457 nan 8.150 nan 0.000 0.537 197 T N 3.681 118.187 114.554 -0.080 0.000 2.756 197 T HA 0.476 4.813 4.350 -0.022 0.000 0.290 197 T C -0.575 174.133 174.700 0.013 0.000 0.985 197 T CA 0.005 62.086 62.100 -0.032 0.000 0.955 197 T CB -0.015 68.834 68.868 -0.032 0.000 0.930 197 T HN 0.747 nan 8.240 nan 0.000 0.451 198 H N 2.206 121.217 119.070 -0.099 0.000 2.961 198 H HA 0.253 4.796 4.556 -0.022 0.000 0.371 198 H C 0.687 175.992 175.328 -0.038 0.000 1.190 198 H CA -0.859 55.133 56.048 -0.092 0.000 1.138 198 H CB 1.727 31.408 29.762 -0.135 0.000 1.816 198 H HN 0.511 nan 8.280 nan 0.000 0.551 199 K N 0.660 120.770 120.400 -0.482 0.000 2.360 199 K HA -0.112 4.195 4.320 -0.022 0.000 0.201 199 K C 1.252 177.699 176.600 -0.255 0.000 1.046 199 K CA 2.195 58.280 56.287 -0.335 0.000 0.940 199 K CB -0.412 31.899 32.500 -0.316 0.000 0.748 199 K HN 0.514 nan 8.250 nan 0.000 0.465 200 T N -2.231 112.171 114.554 -0.254 0.000 3.098 200 T HA -0.021 4.316 4.350 -0.022 0.000 0.266 200 T C 0.554 175.274 174.700 0.033 0.000 1.145 200 T CA 0.252 62.355 62.100 0.004 0.000 1.092 200 T CB -0.569 68.426 68.868 0.212 0.000 0.908 200 T HN 0.358 nan 8.240 nan 0.000 0.526 201 S N -1.172 114.535 115.700 0.013 0.000 2.556 201 S HA 0.511 4.968 4.470 -0.022 0.000 0.271 201 S C 0.530 175.127 174.600 -0.005 0.000 1.135 201 S CA -0.263 57.946 58.200 0.014 0.000 0.858 201 S CB 1.584 64.801 63.200 0.029 0.000 1.114 201 S HN 0.046 nan 8.310 nan 0.000 0.468 202 T N 0.578 115.130 114.554 -0.005 0.000 3.014 202 T HA 0.192 4.529 4.350 -0.022 0.000 0.263 202 T C 0.719 175.413 174.700 -0.011 0.000 1.078 202 T CA 1.104 63.198 62.100 -0.010 0.000 1.135 202 T CB -0.634 68.230 68.868 -0.007 0.000 0.895 202 T HN 1.021 nan 8.240 nan 0.000 0.480 203 S N 2.407 118.103 115.700 -0.008 0.000 2.472 203 S HA 0.703 5.160 4.470 -0.022 0.000 0.303 203 S C -2.932 171.660 174.600 -0.013 0.000 1.099 203 S CA -1.526 56.667 58.200 -0.011 0.000 1.077 203 S CB 1.721 64.915 63.200 -0.010 0.000 1.031 203 S HN 0.173 nan 8.310 nan 0.000 0.487 204 P HA 0.252 nan 4.420 nan 0.000 0.270 204 P C -0.861 176.418 177.300 -0.035 0.000 1.223 204 P CA -0.468 62.612 63.100 -0.033 0.000 0.785 204 P CB 0.201 31.872 31.700 -0.048 0.000 0.923 205 I N 2.092 122.635 120.570 -0.045 0.000 2.312 205 I HA 0.139 4.295 4.170 -0.022 0.000 0.291 205 I C 0.469 176.544 176.117 -0.071 0.000 1.031 205 I CA -0.640 60.634 61.300 -0.044 0.000 1.293 205 I CB 0.612 38.588 38.000 -0.039 0.000 1.403 205 I HN 0.104 nan 8.210 nan 0.000 0.484 206 V N 6.343 126.220 119.914 -0.062 0.000 2.495 206 V HA 0.723 4.830 4.120 -0.022 0.000 0.298 206 V C -0.680 175.375 176.094 -0.065 0.000 1.031 206 V CA -0.548 61.705 62.300 -0.079 0.000 0.871 206 V CB 1.801 33.580 31.823 -0.074 0.000 0.988 206 V HN 0.542 nan 8.190 nan 0.000 0.432 207 K N 3.988 124.337 120.400 -0.085 0.000 2.324 207 K HA 0.812 5.119 4.320 -0.022 0.000 0.253 207 K C -0.463 176.126 176.600 -0.018 0.000 0.932 207 K CA -0.149 56.105 56.287 -0.054 0.000 0.799 207 K CB 1.962 34.413 32.500 -0.081 0.000 1.154 207 K HN 1.218 nan 8.250 nan 0.000 0.425 208 S N 1.016 116.742 115.700 0.043 0.000 2.643 208 S HA 0.844 5.301 4.470 -0.022 0.000 0.270 208 S C -1.180 173.548 174.600 0.212 0.000 1.166 208 S CA -0.904 57.349 58.200 0.089 0.000 0.815 208 S CB 1.286 64.478 63.200 -0.013 0.000 1.139 208 S HN 0.517 nan 8.310 nan 0.000 0.472 209 F N -0.923 119.088 119.950 0.101 0.000 2.741 209 F HA 0.710 5.223 4.527 -0.022 0.000 0.311 209 F C -1.715 174.187 175.800 0.170 0.000 1.149 209 F CA -1.015 57.050 58.000 0.109 0.000 0.930 209 F CB 0.859 39.920 39.000 0.102 0.000 1.312 209 F HN 0.696 nan 8.300 nan 0.000 0.450 210 N N 0.929 119.744 118.700 0.191 0.000 2.372 210 N HA 0.372 5.099 4.740 -0.022 0.000 0.291 210 N C -1.147 174.547 175.510 0.306 0.000 1.024 210 N CA -1.108 52.007 53.050 0.108 0.000 0.873 210 N CB 1.803 40.343 38.487 0.087 0.000 1.206 210 N HN 0.633 nan 8.380 nan 0.000 0.486 211 R N 2.582 123.238 120.500 0.260 0.000 3.253 211 R HA -0.168 4.159 4.340 -0.022 0.000 0.319 211 R C 0.335 176.751 176.300 0.194 0.000 1.047 211 R CA 1.005 57.272 56.100 0.279 0.000 0.970 211 R CB -0.919 29.428 30.300 0.080 0.000 1.000 211 R HN 0.890 nan 8.270 nan 0.000 0.423 212 N N 0.840 119.666 118.700 0.210 0.000 2.482 212 N HA -0.187 4.540 4.740 -0.022 0.000 0.285 212 N C -0.752 174.829 175.510 0.119 0.000 1.246 212 N CA 0.134 53.265 53.050 0.135 0.000 2.315 212 N CB -0.452 38.100 38.487 0.109 0.000 1.995 212 N HN 0.521 nan 8.380 nan 0.000 1.193 213 E N 2.720 123.003 120.200 0.138 0.000 2.442 213 E HA 0.241 4.578 4.350 -0.022 0.000 0.260 213 E C 0.979 177.622 176.600 0.072 0.000 1.148 213 E CA 0.408 56.867 56.400 0.098 0.000 0.976 213 E CB 0.545 30.305 29.700 0.100 0.000 0.967 213 E HN 0.579 nan 8.360 nan 0.000 0.454 214 C N 0.000 119.332 119.300 0.053 0.000 2.653 214 C HA 0.000 4.447 4.460 -0.022 0.000 0.325 214 C CA 0.000 59.041 59.018 0.038 0.000 1.963 214 C CB 0.000 27.760 27.740 0.033 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568