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 1a4c_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM HKGTLKLSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.549 177.584 -0.059 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 1 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 2 Q N -2.980 116.796 119.800 -0.040 0.000 2.181 2 Q HA -0.377 nan 4.340 nan 0.000 0.148 2 Q C -0.764 175.269 176.000 0.055 0.000 1.049 2 Q CA 1.930 57.739 55.803 0.011 0.000 1.352 2 Q CB -1.475 27.275 28.738 0.020 0.000 1.359 2 Q HN 0.595 8.841 8.270 -0.041 0.000 0.917 3 c N 0.560 119.141 118.600 -0.032 0.000 2.438 3 c HA 0.249 nan 4.570 nan 0.000 0.366 3 c C -1.290 172.466 174.090 -0.557 0.000 1.390 3 c CA -0.839 55.472 56.329 -0.030 0.000 1.725 3 c CB -1.094 41.413 42.510 -0.006 0.000 2.664 3 c HN -0.204 7.907 8.230 -0.063 0.081 0.578 4 E N -0.911 118.872 120.200 -0.695 0.000 2.354 4 E HA 0.574 nan 4.350 nan 0.000 0.283 4 E C -2.249 174.024 176.600 -0.546 0.000 0.938 4 E CA -0.230 55.713 56.400 -0.762 0.000 0.777 4 E CB 4.818 34.343 29.700 -0.292 0.000 1.222 4 E HN -0.518 7.539 8.360 -0.375 0.078 0.423 5 A N 1.858 124.366 122.820 -0.520 0.000 2.572 5 A HA 0.409 nan 4.320 nan 0.000 0.295 5 A C -2.575 174.934 177.584 -0.126 0.000 1.072 5 A CA -0.773 51.152 52.037 -0.185 0.000 0.691 5 A CB 3.655 22.632 19.000 -0.038 0.000 1.291 5 A HN 0.824 8.542 8.150 -0.721 0.000 0.404 6 T N 2.587 117.106 114.554 -0.058 0.000 2.786 6 T HA 0.574 nan 4.350 nan 0.000 0.283 6 T C -1.375 173.280 174.700 -0.074 0.000 0.992 6 T CA -0.444 61.630 62.100 -0.043 0.000 0.954 6 T CB 0.675 69.519 68.868 -0.040 0.000 0.934 6 T HN 0.004 8.215 8.240 -0.048 0.000 0.440 7 I N 6.994 127.496 120.570 -0.114 0.000 2.509 7 I HA 0.520 nan 4.170 nan 0.000 0.293 7 I C -2.387 173.749 176.117 0.031 0.000 1.020 7 I CA -2.186 59.067 61.300 -0.079 0.000 1.088 7 I CB 3.545 41.375 38.000 -0.283 0.000 1.267 7 I HN 0.782 8.915 8.210 -0.128 0.000 0.430 8 E N 7.361 127.622 120.200 0.103 0.000 2.212 8 E HA 0.683 nan 4.350 nan 0.000 0.270 8 E C -1.542 175.160 176.600 0.169 0.000 0.956 8 E CA -1.772 54.696 56.400 0.114 0.000 0.825 8 E CB 3.223 32.960 29.700 0.062 0.000 1.167 8 E HN 0.209 8.983 8.360 0.110 -0.348 0.400 9 S N 0.874 116.604 115.700 0.050 0.000 2.548 9 S HA 0.760 nan 4.470 nan 0.000 0.286 9 S C -1.957 172.450 174.600 -0.321 0.000 1.098 9 S CA -0.926 57.168 58.200 -0.176 0.000 0.930 9 S CB 2.543 65.591 63.200 -0.254 0.000 1.070 9 S HN 0.738 9.074 8.310 0.043 0.000 0.480 10 N N 2.074 120.553 118.700 -0.369 0.000 3.567 10 N HA 0.175 nan 4.740 nan 0.000 0.347 10 N C -1.168 174.243 175.510 -0.165 0.000 1.553 10 N CA -0.780 52.114 53.050 -0.259 0.000 0.636 10 N CB 1.343 39.764 38.487 -0.109 0.000 2.483 10 N HN 0.180 8.311 8.380 -0.415 0.000 0.608 11 D N 0.296 120.684 120.400 -0.020 0.000 2.395 11 D HA 0.095 nan 4.640 nan 0.000 0.226 11 D C -0.888 175.405 176.300 -0.011 0.000 1.146 11 D CA 0.060 54.089 54.000 0.049 0.000 0.830 11 D CB -0.765 40.074 40.800 0.065 0.000 0.958 11 D HN -0.027 8.328 8.370 -0.026 0.000 0.501 12 A N -0.856 121.911 122.820 -0.089 0.000 2.387 12 A HA 0.420 nan 4.320 nan 0.000 0.298 12 A C -1.161 176.231 177.584 -0.320 0.000 1.165 12 A CA -1.406 50.538 52.037 -0.156 0.000 0.814 12 A CB 2.652 21.563 19.000 -0.148 0.000 1.357 12 A HN -0.247 7.980 8.150 -0.129 -0.155 0.443 13 M N 0.922 120.295 119.600 -0.379 0.000 3.494 13 M HA 0.076 nan 4.480 nan 0.000 0.213 13 M C -1.425 174.504 176.300 -0.617 0.000 1.255 13 M CA -0.477 54.448 55.300 -0.625 0.000 1.360 13 M CB -0.960 31.375 32.600 -0.442 0.000 1.138 13 M HN 0.199 8.329 8.290 -0.266 0.000 0.615 14 Q N -3.901 115.448 119.800 -0.752 0.000 2.426 14 Q HA 0.211 nan 4.340 nan 0.000 0.278 14 Q C -1.520 174.318 176.000 -0.269 0.000 1.007 14 Q CA -1.491 54.113 55.803 -0.333 0.000 0.850 14 Q CB 2.666 31.334 28.738 -0.117 0.000 1.427 14 Q HN -0.728 6.969 8.270 -0.863 0.056 0.391 15 Y N 0.833 121.270 120.300 0.228 0.000 2.316 15 Y HA 0.080 nan 4.550 nan 0.000 0.324 15 Y C 0.765 176.738 175.900 0.122 0.000 1.267 15 Y CA 0.258 58.490 58.100 0.219 0.000 1.311 15 Y CB 1.099 39.746 38.460 0.311 0.000 1.267 15 Y HN 0.172 8.663 8.280 0.352 0.000 0.516 16 D N 0.014 120.573 120.400 0.265 0.000 2.144 16 D HA -0.275 nan 4.640 nan 0.000 0.199 16 D C -0.217 176.192 176.300 0.181 0.000 0.984 16 D CA 2.298 56.395 54.000 0.162 0.000 0.834 16 D CB 0.032 40.895 40.800 0.105 0.000 0.955 16 D HN 0.233 8.760 8.370 0.262 0.000 0.465 17 L N -0.435 120.925 121.223 0.227 0.000 2.282 17 L HA 0.153 nan 4.340 nan 0.000 0.288 17 L C -0.427 176.650 176.870 0.345 0.000 1.033 17 L CA -0.687 54.287 54.840 0.223 0.000 0.807 17 L CB 0.942 43.107 42.059 0.177 0.000 1.209 17 L HN -0.516 7.854 8.230 0.275 0.025 0.423 18 K N -0.743 119.817 120.400 0.268 0.000 2.358 18 K HA 0.039 nan 4.320 nan 0.000 0.197 18 K C -0.186 176.515 176.600 0.170 0.000 1.025 18 K CA 0.319 56.749 56.287 0.239 0.000 1.104 18 K CB 1.157 33.741 32.500 0.140 0.000 0.855 18 K HN 0.312 8.681 8.250 0.197 0.000 0.531 19 E N -1.039 119.306 120.200 0.241 0.000 2.367 19 E HA 0.541 nan 4.350 nan 0.000 0.273 19 E C -1.712 175.074 176.600 0.311 0.000 0.903 19 E CA -0.707 55.829 56.400 0.227 0.000 0.764 19 E CB 3.999 33.776 29.700 0.128 0.000 1.252 19 E HN -0.490 7.974 8.360 0.254 0.049 0.446 20 M N 1.143 120.946 119.600 0.338 0.000 2.433 20 M HA 0.293 nan 4.480 nan 0.000 0.290 20 M C -2.398 173.999 176.300 0.162 0.000 1.173 20 M CA -0.482 54.970 55.300 0.254 0.000 0.905 20 M CB 4.646 37.417 32.600 0.286 0.000 1.692 20 M HN 0.378 8.870 8.290 0.336 0.000 0.462 21 V N 3.588 123.554 119.914 0.086 0.000 2.483 21 V HA 0.566 nan 4.120 nan 0.000 0.297 21 V C -1.112 174.935 176.094 -0.078 0.000 1.027 21 V CA -1.101 61.214 62.300 0.026 0.000 0.855 21 V CB 1.918 33.770 31.823 0.048 0.000 0.995 21 V HN 0.021 8.271 8.190 0.101 0.000 0.424 22 V N 7.465 127.251 119.914 -0.214 0.000 2.509 22 V HA 0.208 nan 4.120 nan 0.000 0.284 22 V C -0.962 175.052 176.094 -0.132 0.000 1.047 22 V CA -1.202 60.846 62.300 -0.420 0.000 0.952 22 V CB 1.496 32.938 31.823 -0.635 0.000 0.988 22 V HN 0.852 8.958 8.190 -0.139 0.000 0.469 23 D N 4.961 125.341 120.400 -0.034 0.000 2.350 23 D HA 0.069 nan 4.640 nan 0.000 0.249 23 D C 0.776 177.078 176.300 0.004 0.000 1.119 23 D CA 0.455 54.463 54.000 0.013 0.000 0.886 23 D CB 1.564 42.393 40.800 0.048 0.000 1.195 23 D HN 0.349 8.734 8.370 0.025 0.000 0.437 24 K N 7.751 128.157 120.400 0.010 0.000 2.160 24 K HA -0.320 nan 4.320 nan 0.000 0.206 24 K C 0.901 177.511 176.600 0.017 0.000 1.047 24 K CA 2.769 59.064 56.287 0.014 0.000 0.930 24 K CB 0.182 32.693 32.500 0.018 0.000 0.720 24 K HN 0.441 8.699 8.250 0.013 0.000 0.450 25 S N -2.949 112.763 115.700 0.020 0.000 2.522 25 S HA -0.095 nan 4.470 nan 0.000 0.227 25 S C 0.776 175.388 174.600 0.019 0.000 0.986 25 S CA 0.968 59.179 58.200 0.019 0.000 0.929 25 S CB 0.269 63.480 63.200 0.018 0.000 0.769 25 S HN -0.542 8.007 8.310 0.022 -0.226 0.529 26 c N 3.980 122.597 118.600 0.027 0.000 2.632 26 c HA -0.012 nan 4.570 nan 0.000 0.415 26 c C 0.517 174.614 174.090 0.013 0.000 1.332 26 c CA 1.510 57.857 56.329 0.030 0.000 1.874 26 c CB 0.263 42.820 42.510 0.077 0.000 2.596 26 c HN -0.179 7.892 8.230 0.028 0.176 0.590 27 K N 4.182 124.582 120.400 0.001 0.000 2.166 27 K HA -0.162 nan 4.320 nan 0.000 0.201 27 K C -1.363 175.225 176.600 -0.020 0.000 1.052 27 K CA 1.554 57.840 56.287 -0.003 0.000 0.969 27 K CB 0.876 33.373 32.500 -0.005 0.000 0.761 27 K HN 0.471 8.719 8.250 -0.003 0.000 0.459 28 Q N -4.186 115.585 119.800 -0.049 0.000 2.451 28 Q HA 0.422 nan 4.340 nan 0.000 0.281 28 Q C -1.161 174.748 176.000 -0.153 0.000 1.099 28 Q CA -1.282 54.452 55.803 -0.116 0.000 0.806 28 Q CB 4.295 32.964 28.738 -0.116 0.000 1.419 28 Q HN -0.800 7.446 8.270 -0.040 0.000 0.427 29 F N 1.723 121.304 119.950 -0.614 0.000 2.578 29 F HA 0.294 nan 4.527 nan 0.000 0.311 29 F C -2.373 173.005 175.800 -0.705 0.000 1.094 29 F CA -1.206 56.394 58.000 -0.668 0.000 0.923 29 F CB 4.526 43.033 39.000 -0.822 0.000 1.230 29 F HN 0.498 8.456 8.300 -0.570 0.000 0.450 30 T N 7.439 121.402 114.554 -0.986 0.000 2.812 30 T HA 0.533 nan 4.350 nan 0.000 0.282 30 T C -2.029 172.101 174.700 -0.951 0.000 0.990 30 T CA -0.540 61.086 62.100 -0.790 0.000 0.960 30 T CB 1.500 69.978 68.868 -0.651 0.000 0.948 30 T HN 0.123 7.470 8.240 -1.307 0.109 0.438 31 V N 6.135 125.628 119.914 -0.701 0.000 2.427 31 V HA 0.566 nan 4.120 nan 0.000 0.286 31 V C -1.026 174.675 176.094 -0.655 0.000 1.034 31 V CA -1.452 60.419 62.300 -0.714 0.000 0.893 31 V CB 1.529 32.757 31.823 -0.991 0.000 0.982 31 V HN 0.591 8.472 8.190 -0.514 0.000 0.452 32 H N 6.104 124.968 119.070 -0.345 0.000 2.595 32 H HA 0.614 nan 4.556 nan 0.000 0.313 32 H C -1.825 173.386 175.328 -0.195 0.000 1.023 32 H CA -1.481 54.436 56.048 -0.219 0.000 1.218 32 H CB 1.429 31.089 29.762 -0.171 0.000 1.403 32 H HN 0.643 8.634 8.280 -0.321 0.097 0.477 33 L N 5.461 126.659 121.223 -0.042 0.000 2.289 33 L HA 0.475 nan 4.340 nan 0.000 0.285 33 L C -2.152 174.770 176.870 0.087 0.000 1.049 33 L CA -1.348 53.499 54.840 0.012 0.000 0.804 33 L CB 2.021 44.122 42.059 0.071 0.000 1.195 33 L HN 0.814 9.023 8.230 -0.034 0.000 0.428 34 K N 5.792 126.253 120.400 0.101 0.000 2.376 34 K HA 0.524 nan 4.320 nan 0.000 0.257 34 K C -2.005 174.698 176.600 0.171 0.000 0.939 34 K CA -1.432 54.925 56.287 0.116 0.000 0.809 34 K CB 2.334 34.876 32.500 0.070 0.000 1.121 34 K HN 0.414 8.721 8.250 0.094 0.000 0.425 35 H N 5.800 124.933 119.070 0.105 0.000 2.787 35 H HA 0.424 nan 4.556 nan 0.000 0.275 35 H C -0.242 175.135 175.328 0.082 0.000 1.183 35 H CA -0.365 55.759 56.048 0.127 0.000 1.290 35 H CB 0.805 30.654 29.762 0.145 0.000 1.438 35 H HN 0.664 9.099 8.280 0.258 0.000 0.487 36 V N 0.731 120.730 119.914 0.142 0.000 3.620 36 V HA 0.342 nan 4.120 nan 0.000 0.286 36 V C -0.405 175.773 176.094 0.140 0.000 1.288 36 V CA -1.228 61.146 62.300 0.124 0.000 1.178 36 V CB -1.568 30.288 31.823 0.055 0.000 0.986 36 V HN 0.056 8.270 8.190 0.041 0.000 0.431 37 G N 0.287 109.242 108.800 0.258 0.000 2.522 37 G HA2 0.270 nan 3.960 nan 0.000 0.304 37 G HA3 0.270 nan 3.960 nan 0.000 0.304 37 G C -0.588 174.448 174.900 0.226 0.000 1.210 37 G CA -0.912 44.326 45.100 0.229 0.000 0.960 37 G HN -0.770 7.632 8.290 0.321 0.081 0.497 38 K N -2.108 118.369 120.400 0.129 0.000 2.372 38 K HA 0.082 nan 4.320 nan 0.000 0.200 38 K C -0.064 176.552 176.600 0.027 0.000 1.022 38 K CA -0.150 56.173 56.287 0.061 0.000 1.125 38 K CB 0.366 32.891 32.500 0.041 0.000 0.855 38 K HN -0.054 8.486 8.250 0.111 -0.224 0.524 39 M N 1.367 120.994 119.600 0.045 0.000 2.423 39 M HA 0.060 nan 4.480 nan 0.000 0.335 39 M C -0.729 175.501 176.300 -0.117 0.000 1.177 39 M CA -0.541 54.753 55.300 -0.009 0.000 1.038 39 M CB 2.523 35.140 32.600 0.030 0.000 1.641 39 M HN -0.539 8.036 8.290 0.138 -0.203 0.455 40 A N 2.465 125.233 122.820 -0.086 0.000 2.366 40 A HA 0.037 nan 4.320 nan 0.000 0.249 40 A C 0.303 177.820 177.584 -0.112 0.000 1.084 40 A CA 0.099 52.077 52.037 -0.098 0.000 0.794 40 A CB 0.500 19.478 19.000 -0.037 0.000 1.034 40 A HN 0.468 8.592 8.150 -0.043 0.000 0.491 41 K N -0.283 120.059 120.400 -0.096 0.000 2.442 41 K HA -0.238 nan 4.320 nan 0.000 0.198 41 K C 1.538 178.182 176.600 0.074 0.000 1.042 41 K CA 2.570 58.805 56.287 -0.085 0.000 0.958 41 K CB -0.431 32.078 32.500 0.015 0.000 0.766 41 K HN 0.599 8.811 8.250 -0.063 0.000 0.474 42 S N -0.344 115.411 115.700 0.093 0.000 2.423 42 S HA -0.178 nan 4.470 nan 0.000 0.231 42 S C 0.357 175.053 174.600 0.161 0.000 1.014 42 S CA 2.144 60.434 58.200 0.150 0.000 0.965 42 S CB -0.254 62.999 63.200 0.088 0.000 0.785 42 S HN -0.069 8.254 8.310 0.050 0.017 0.495 43 A N 1.046 123.911 122.820 0.075 0.000 1.944 43 A HA 0.124 nan 4.320 nan 0.000 0.207 43 A C -1.018 176.577 177.584 0.018 0.000 1.265 43 A CA 1.072 53.149 52.037 0.067 0.000 0.712 43 A CB 1.558 20.578 19.000 0.032 0.000 0.915 43 A HN -0.247 7.788 8.150 0.026 0.131 0.470 44 M N -1.351 118.161 119.600 -0.147 0.000 3.432 44 M HA 0.207 nan 4.480 nan 0.000 0.390 44 M C -2.376 173.564 176.300 -0.602 0.000 1.811 44 M CA -1.162 53.950 55.300 -0.315 0.000 0.536 44 M CB 1.923 34.479 32.600 -0.073 0.000 1.681 44 M HN 0.073 8.280 8.290 -0.138 0.000 0.462 45 G N 0.468 108.574 108.800 -1.157 0.000 2.420 45 G HA2 0.356 nan 3.960 nan 0.000 0.284 45 G HA3 0.356 nan 3.960 nan 0.000 0.284 45 G C -1.133 173.234 174.900 -0.888 0.000 1.177 45 G CA -0.512 44.049 45.100 -0.899 0.000 0.841 45 G HN -0.149 7.155 8.290 -1.644 0.000 0.527 46 H N 1.087 120.174 119.070 0.027 0.000 2.961 46 H HA 0.486 nan 4.556 nan 0.000 0.371 46 H C -1.542 173.944 175.328 0.264 0.000 1.190 46 H CA -1.231 54.945 56.048 0.214 0.000 1.138 46 H CB 4.236 34.197 29.762 0.331 0.000 1.816 46 H HN 0.112 8.473 8.280 0.135 0.000 0.551 47 N N -1.008 117.948 118.700 0.427 0.000 3.157 47 N HA 0.497 nan 4.740 nan 0.000 0.291 47 N C -2.395 173.363 175.510 0.413 0.000 1.515 47 N CA -1.062 52.211 53.050 0.372 0.000 0.807 47 N CB 2.574 41.249 38.487 0.314 0.000 1.672 47 N HN -0.133 8.505 8.380 0.430 0.000 0.592 48 W N -1.051 120.328 121.300 0.131 0.000 2.715 48 W HA 0.464 nan 4.660 nan 0.000 0.331 48 W C -2.432 174.061 176.519 -0.044 0.000 1.031 48 W CA -0.776 56.591 57.345 0.036 0.000 1.237 48 W CB 2.585 32.001 29.460 -0.073 0.000 1.378 48 W HN 0.262 8.694 8.180 0.419 0.000 0.454 49 V N 8.180 127.763 119.914 -0.550 0.000 2.604 49 V HA 0.733 nan 4.120 nan 0.000 0.305 49 V C -2.402 173.166 176.094 -0.875 0.000 1.043 49 V CA -1.749 60.172 62.300 -0.630 0.000 0.888 49 V CB 2.705 34.012 31.823 -0.860 0.000 0.995 49 V HN 0.838 8.606 8.190 -0.703 0.000 0.429 50 L N 8.161 129.008 121.223 -0.625 0.000 2.341 50 L HA 0.856 nan 4.340 nan 0.000 0.278 50 L C -2.110 174.669 176.870 -0.153 0.000 1.005 50 L CA -1.179 53.363 54.840 -0.497 0.000 0.818 50 L CB 3.582 45.248 42.059 -0.655 0.000 1.259 50 L HN 0.675 8.660 8.230 -0.408 0.000 0.418 51 T N 1.115 115.713 114.554 0.073 0.000 2.787 51 T HA 0.526 nan 4.350 nan 0.000 0.297 51 T C -1.440 173.423 174.700 0.271 0.000 1.221 51 T CA -1.780 60.420 62.100 0.166 0.000 1.006 51 T CB 3.271 72.275 68.868 0.226 0.000 1.328 51 T HN 0.845 9.163 8.240 0.130 0.000 0.509 52 K N 0.602 121.134 120.400 0.221 0.000 2.368 52 K HA 0.043 nan 4.320 nan 0.000 0.282 52 K C 1.525 178.135 176.600 0.018 0.000 1.035 52 K CA 0.398 56.741 56.287 0.094 0.000 0.973 52 K CB 0.356 32.880 32.500 0.039 0.000 0.957 52 K HN 0.446 8.795 8.250 0.166 0.000 0.474 53 E N 6.774 126.937 120.200 -0.062 0.000 2.169 53 E HA -0.465 nan 4.350 nan 0.000 0.202 53 E C 1.887 178.456 176.600 -0.052 0.000 1.016 53 E CA 4.026 60.390 56.400 -0.060 0.000 0.817 53 E CB -0.292 29.349 29.700 -0.098 0.000 0.736 53 E HN 0.666 8.935 8.360 -0.153 0.000 0.462 54 A N -3.464 119.327 122.820 -0.049 0.000 2.119 54 A HA -0.128 nan 4.320 nan 0.000 0.217 54 A C 1.088 178.658 177.584 -0.024 0.000 1.153 54 A CA 1.977 53.992 52.037 -0.036 0.000 0.692 54 A CB -0.743 18.236 19.000 -0.035 0.000 0.799 54 A HN 0.156 8.251 8.150 -0.062 0.018 0.458 55 D N -2.792 117.604 120.400 -0.007 0.000 2.360 55 D HA 0.209 nan 4.640 nan 0.000 0.210 55 D C 0.882 177.181 176.300 -0.001 0.000 1.047 55 D CA 1.208 55.212 54.000 0.007 0.000 0.854 55 D CB 0.540 41.364 40.800 0.041 0.000 0.936 55 D HN 0.022 8.239 8.370 0.003 0.154 0.514 56 K N 1.107 121.478 120.400 -0.048 0.000 2.074 56 K HA -0.429 nan 4.320 nan 0.000 0.209 56 K C 1.551 177.998 176.600 -0.254 0.000 1.048 56 K CA 3.751 59.901 56.287 -0.229 0.000 0.926 56 K CB -0.132 32.150 32.500 -0.363 0.000 0.713 56 K HN -0.644 7.431 8.250 -0.041 0.151 0.444 57 E N -1.994 118.113 120.200 -0.156 0.000 2.051 57 E HA -0.266 nan 4.350 nan 0.000 0.192 57 E C 2.291 178.722 176.600 -0.281 0.000 0.991 57 E CA 3.172 59.425 56.400 -0.245 0.000 0.799 57 E CB -0.717 28.924 29.700 -0.097 0.000 0.748 57 E HN 0.181 8.488 8.360 -0.089 0.000 0.449 58 G N -0.751 107.962 108.800 -0.145 0.000 2.404 58 G HA2 -0.272 nan 3.960 nan 0.000 0.215 58 G HA3 -0.272 nan 3.960 nan 0.000 0.215 58 G C 1.533 176.380 174.900 -0.089 0.000 1.174 58 G CA 1.996 47.031 45.100 -0.109 0.000 0.780 58 G HN 0.073 8.303 8.290 -0.101 0.000 0.537 59 V N 2.860 122.761 119.914 -0.022 0.000 2.407 59 V HA -0.361 nan 4.120 nan 0.000 0.248 59 V C 2.326 178.456 176.094 0.060 0.000 1.055 59 V CA 3.612 65.948 62.300 0.060 0.000 1.049 59 V CB -0.925 31.018 31.823 0.200 0.000 0.662 59 V HN 0.159 8.343 8.190 -0.010 0.000 0.455 60 A N -1.723 121.081 122.820 -0.026 0.000 1.968 60 A HA -0.241 nan 4.320 nan 0.000 0.217 60 A C 2.171 179.545 177.584 -0.350 0.000 1.169 60 A CA 3.523 55.468 52.037 -0.153 0.000 0.638 60 A CB -0.709 17.932 19.000 -0.598 0.000 0.812 60 A HN 0.343 8.423 8.150 -0.117 0.000 0.446 61 T N 2.169 116.495 114.554 -0.381 0.000 2.732 61 T HA -0.305 nan 4.350 nan 0.000 0.261 61 T C 1.921 176.533 174.700 -0.146 0.000 1.040 61 T CA 5.410 67.338 62.100 -0.287 0.000 1.145 61 T CB -0.430 68.281 68.868 -0.261 0.000 0.866 61 T HN 0.001 7.999 8.240 -0.404 0.000 0.427 62 D N 0.794 121.134 120.400 -0.100 0.000 2.219 62 D HA -0.137 nan 4.640 nan 0.000 0.205 62 D C 2.444 178.727 176.300 -0.028 0.000 0.970 62 D CA 2.840 56.807 54.000 -0.055 0.000 0.851 62 D CB -0.667 40.107 40.800 -0.044 0.000 0.943 62 D HN -0.010 8.295 8.370 -0.109 0.000 0.488 63 G N -0.581 108.210 108.800 -0.015 0.000 2.484 63 G HA2 -0.285 nan 3.960 nan 0.000 0.215 63 G HA3 -0.285 nan 3.960 nan 0.000 0.215 63 G C 1.222 176.202 174.900 0.133 0.000 1.219 63 G CA 1.604 46.730 45.100 0.044 0.000 0.791 63 G HN 0.049 8.199 8.290 -0.034 0.120 0.550 64 M N 2.508 122.149 119.600 0.069 0.000 2.108 64 M HA -0.423 nan 4.480 nan 0.000 0.261 64 M C 2.131 178.516 176.300 0.142 0.000 1.066 64 M CA 3.622 58.979 55.300 0.095 0.000 1.107 64 M CB 0.124 32.666 32.600 -0.096 0.000 1.356 64 M HN -0.377 7.897 8.290 -0.027 0.000 0.406 65 N N -0.788 117.934 118.700 0.036 0.000 2.381 65 N HA -0.195 nan 4.740 nan 0.000 0.182 65 N C 0.931 176.445 175.510 0.007 0.000 1.025 65 N CA 2.242 55.300 53.050 0.013 0.000 0.888 65 N CB -0.722 37.753 38.487 -0.020 0.000 0.965 65 N HN -0.273 8.102 8.380 -0.008 0.000 0.438 66 A N -2.408 120.414 122.820 0.003 0.000 2.019 66 A HA -0.111 nan 4.320 nan 0.000 0.219 66 A C 0.183 177.681 177.584 -0.143 0.000 1.164 66 A CA 0.595 52.596 52.037 -0.060 0.000 0.644 66 A CB 0.320 19.277 19.000 -0.072 0.000 0.805 66 A HN -0.375 7.644 8.150 0.034 0.151 0.449 67 G N -2.995 105.674 108.800 -0.219 0.000 2.707 67 G HA2 -0.228 nan 3.960 nan 0.000 0.686 67 G HA3 -0.228 nan 3.960 nan 0.000 0.686 67 G C -0.739 173.583 174.900 -0.963 0.000 1.315 67 G CA -0.763 44.084 45.100 -0.423 0.000 0.832 67 G HN -0.852 7.382 8.290 -0.060 0.020 0.573 68 L N -0.130 120.566 121.223 -0.879 0.000 2.141 68 L HA -0.145 nan 4.340 nan 0.000 0.209 68 L C 1.465 178.141 176.870 -0.323 0.000 1.094 68 L CA 2.655 57.085 54.840 -0.683 0.000 0.763 68 L CB -0.424 41.521 42.059 -0.190 0.000 0.908 68 L HN 0.407 8.336 8.230 -0.502 0.000 0.437 69 A N -2.382 120.303 122.820 -0.225 0.000 2.121 69 A HA -0.172 nan 4.320 nan 0.000 0.218 69 A C 0.981 178.497 177.584 -0.113 0.000 1.154 69 A CA 2.522 54.487 52.037 -0.120 0.000 0.679 69 A CB -0.956 17.993 19.000 -0.085 0.000 0.795 69 A HN 0.220 8.197 8.150 -0.241 0.029 0.458 70 Q N -3.582 116.111 119.800 -0.178 0.000 2.247 70 Q HA 0.161 nan 4.340 nan 0.000 0.204 70 Q C -0.958 174.968 176.000 -0.124 0.000 0.872 70 Q CA -0.989 54.737 55.803 -0.128 0.000 0.951 70 Q CB -0.194 28.463 28.738 -0.134 0.000 1.099 70 Q HN -0.538 7.475 8.270 -0.255 0.105 0.501 71 D N -0.696 119.618 120.400 -0.144 0.000 2.837 71 D HA -0.422 nan 4.640 nan 0.000 0.230 71 D C -0.474 175.850 176.300 0.041 0.000 1.152 71 D CA 1.647 55.638 54.000 -0.016 0.000 0.736 71 D CB -1.749 39.124 40.800 0.121 0.000 1.084 71 D HN 0.175 8.225 8.370 -0.189 0.207 0.429 72 Y N -7.584 112.710 120.300 -0.009 0.000 3.305 72 Y HA -0.521 nan 4.550 nan 0.000 0.212 72 Y C -1.657 174.188 175.900 -0.091 0.000 1.248 72 Y CA 1.466 59.541 58.100 -0.041 0.000 1.359 72 Y CB -2.665 35.791 38.460 -0.005 0.000 1.407 72 Y HN -0.214 7.708 8.280 -0.547 0.029 0.572 73 V N -2.653 117.206 119.914 -0.093 0.000 2.623 73 V HA 0.106 nan 4.120 nan 0.000 0.304 73 V C -1.301 174.708 176.094 -0.141 0.000 1.054 73 V CA -2.129 60.060 62.300 -0.184 0.000 0.882 73 V CB 3.576 35.076 31.823 -0.537 0.000 1.002 73 V HN -0.651 7.358 8.190 -0.136 0.100 0.424 74 K N 7.119 127.468 120.400 -0.084 0.000 2.453 74 K HA -0.158 nan 4.320 nan 0.000 0.280 74 K C -0.330 176.240 176.600 -0.049 0.000 1.045 74 K CA 0.403 56.657 56.287 -0.056 0.000 1.059 74 K CB 0.941 33.419 32.500 -0.036 0.000 0.901 74 K HN 0.440 8.650 8.250 -0.067 0.000 0.475 75 A N 4.897 127.697 122.820 -0.033 0.000 2.591 75 A HA -0.126 nan 4.320 nan 0.000 0.244 75 A C 0.570 178.160 177.584 0.011 0.000 1.031 75 A CA 1.248 53.283 52.037 -0.003 0.000 0.767 75 A CB -0.281 18.718 19.000 -0.001 0.000 0.942 75 A HN 0.372 8.498 8.150 -0.040 0.000 0.514 76 G N 3.403 112.225 108.800 0.037 0.000 2.341 76 G HA2 -0.359 nan 3.960 nan 0.000 0.292 76 G HA3 -0.359 nan 3.960 nan 0.000 0.292 76 G C -0.257 174.661 174.900 0.029 0.000 1.021 76 G CA 0.222 45.346 45.100 0.040 0.000 0.905 76 G HN 0.406 8.733 8.290 0.062 0.000 0.508 77 D N 0.101 120.515 120.400 0.023 0.000 2.417 77 D HA 0.003 nan 4.640 nan 0.000 0.250 77 D C 1.833 178.150 176.300 0.028 0.000 1.166 77 D CA 0.052 54.061 54.000 0.015 0.000 0.881 77 D CB 1.939 42.739 40.800 0.000 0.000 1.164 77 D HN -0.573 7.790 8.370 0.022 0.021 0.467 78 T N 1.749 116.318 114.554 0.024 0.000 2.915 78 T HA -0.102 nan 4.350 nan 0.000 0.269 78 T C 1.212 175.931 174.700 0.031 0.000 1.071 78 T CA 1.797 63.914 62.100 0.027 0.000 1.132 78 T CB -0.386 68.496 68.868 0.022 0.000 0.878 78 T HN 0.267 8.518 8.240 0.017 0.000 0.479 79 R N -0.532 119.987 120.500 0.032 0.000 2.299 79 R HA 0.160 nan 4.340 nan 0.000 0.197 79 R C -0.036 176.291 176.300 0.045 0.000 0.971 79 R CA 0.010 56.135 56.100 0.042 0.000 1.030 79 R CB 0.137 30.462 30.300 0.042 0.000 0.932 79 R HN -0.666 7.800 8.270 0.027 -0.179 0.477 80 V N 0.482 120.419 119.914 0.039 0.000 2.385 80 V HA 0.022 nan 4.120 nan 0.000 0.269 80 V C -0.396 175.708 176.094 0.016 0.000 1.043 80 V CA 0.464 62.784 62.300 0.034 0.000 0.906 80 V CB -0.586 31.276 31.823 0.065 0.000 0.995 80 V HN -0.719 7.433 8.190 0.040 0.063 0.467 81 I N 7.298 127.837 120.570 -0.052 0.000 2.406 81 I HA -0.115 nan 4.170 nan 0.000 0.249 81 I C -0.828 175.214 176.117 -0.125 0.000 1.122 81 I CA 2.342 63.568 61.300 -0.125 0.000 1.431 81 I CB 0.846 38.678 38.000 -0.280 0.000 1.087 81 I HN 0.088 8.260 8.210 -0.063 0.000 0.424 82 A N -4.908 117.850 122.820 -0.104 0.000 2.582 82 A HA 0.333 nan 4.320 nan 0.000 0.297 82 A C -3.159 174.504 177.584 0.132 0.000 1.059 82 A CA 0.244 52.299 52.037 0.031 0.000 0.705 82 A CB 1.990 21.038 19.000 0.080 0.000 1.279 82 A HN -0.873 7.198 8.150 -0.133 0.000 0.404 83 H N -0.704 118.433 119.070 0.113 0.000 3.012 83 H HA 0.823 nan 4.556 nan 0.000 0.367 83 H C -0.962 174.468 175.328 0.171 0.000 1.211 83 H CA -1.919 54.203 56.048 0.123 0.000 1.139 83 H CB 3.143 32.923 29.762 0.030 0.000 1.838 83 H HN -0.113 8.121 8.280 -0.076 0.000 0.550 84 T N -2.416 112.316 114.554 0.297 0.000 2.862 84 T HA 0.220 nan 4.350 nan 0.000 0.276 84 T C -0.150 174.715 174.700 0.275 0.000 0.974 84 T CA -1.684 60.534 62.100 0.196 0.000 0.966 84 T CB 1.896 70.887 68.868 0.205 0.000 1.072 84 T HN 0.160 8.632 8.240 0.387 0.000 0.538 85 K N -0.706 119.810 120.400 0.193 0.000 2.149 85 K HA 0.122 nan 4.320 nan 0.000 0.245 85 K C -0.478 176.254 176.600 0.220 0.000 1.024 85 K CA 0.094 56.501 56.287 0.199 0.000 0.899 85 K CB 0.842 33.420 32.500 0.129 0.000 1.038 85 K HN -0.059 8.619 8.250 0.133 -0.349 0.496 86 V N 0.661 120.706 119.914 0.219 0.000 2.614 86 V HA 0.066 nan 4.120 nan 0.000 0.291 86 V C -0.315 175.883 176.094 0.173 0.000 1.049 86 V CA 0.666 63.114 62.300 0.248 0.000 1.038 86 V CB 0.185 32.206 31.823 0.331 0.000 0.980 86 V HN -0.082 8.561 8.190 0.190 -0.339 0.481 87 I N 0.648 121.315 120.570 0.162 0.000 3.145 87 I HA 0.822 nan 4.170 nan 0.000 0.313 87 I C -1.756 174.361 176.117 0.001 0.000 1.122 87 I CA -2.521 58.838 61.300 0.098 0.000 0.987 87 I CB 4.007 42.090 38.000 0.138 0.000 1.236 87 I HN 0.559 8.894 8.210 0.208 0.000 0.453 88 G N -1.718 106.995 108.800 -0.146 0.000 2.788 88 G HA2 0.625 nan 3.960 nan 0.000 0.293 88 G HA3 0.625 nan 3.960 nan 0.000 0.293 88 G C -1.330 173.153 174.900 -0.696 0.000 1.305 88 G CA -2.078 42.759 45.100 -0.438 0.000 1.005 88 G HN 0.011 8.529 8.290 -0.084 -0.278 0.496 89 G N -2.018 106.268 108.800 -0.858 0.000 2.321 89 G HA2 -0.389 nan 3.960 nan 0.000 0.237 89 G HA3 -0.389 nan 3.960 nan 0.000 0.237 89 G C 0.486 175.319 174.900 -0.112 0.000 1.282 89 G CA 0.620 45.481 45.100 -0.398 0.000 0.886 89 G HN 0.037 7.808 8.290 -0.688 0.106 0.528 90 G N 5.881 114.695 108.800 0.023 0.000 2.179 90 G HA2 -0.517 nan 3.960 nan 0.000 0.260 90 G HA3 -0.517 nan 3.960 nan 0.000 0.260 90 G C -0.502 174.415 174.900 0.029 0.000 0.977 90 G CA -0.129 44.988 45.100 0.029 0.000 0.641 90 G HN 0.358 8.721 8.290 0.120 0.000 0.533 91 E N -0.862 119.359 120.200 0.034 0.000 2.243 91 E HA 0.447 nan 4.350 nan 0.000 0.260 91 E C -1.897 174.755 176.600 0.087 0.000 0.985 91 E CA -1.473 54.953 56.400 0.044 0.000 0.858 91 E CB 2.315 32.028 29.700 0.023 0.000 1.210 91 E HN -0.472 7.846 8.360 0.026 0.057 0.411 92 S N -0.371 115.373 115.700 0.073 0.000 2.651 92 S HA 0.836 nan 4.470 nan 0.000 0.279 92 S C -1.219 173.426 174.600 0.075 0.000 1.148 92 S CA -1.404 56.846 58.200 0.082 0.000 0.837 92 S CB 2.895 66.129 63.200 0.058 0.000 1.138 92 S HN 0.078 8.421 8.310 0.055 0.000 0.478 93 D N -1.529 118.915 120.400 0.073 0.000 2.745 93 D HA 0.180 nan 4.640 nan 0.000 0.221 93 D C -2.153 174.158 176.300 0.019 0.000 1.237 93 D CA 0.669 54.701 54.000 0.054 0.000 0.781 93 D CB 3.282 44.127 40.800 0.074 0.000 1.575 93 D HN 0.171 8.588 8.370 0.077 0.000 0.482 94 S N 2.238 117.926 115.700 -0.019 0.000 2.568 94 S HA 0.890 nan 4.470 nan 0.000 0.293 94 S C -1.896 172.631 174.600 -0.121 0.000 1.089 94 S CA -1.134 56.993 58.200 -0.122 0.000 0.945 94 S CB 3.350 66.459 63.200 -0.151 0.000 1.077 94 S HN 0.053 8.358 8.310 -0.008 0.000 0.485 95 V N 3.364 123.179 119.914 -0.165 0.000 2.686 95 V HA 0.331 nan 4.120 nan 0.000 0.306 95 V C -2.256 173.787 176.094 -0.084 0.000 1.065 95 V CA -0.998 61.261 62.300 -0.068 0.000 0.894 95 V CB 4.106 35.955 31.823 0.044 0.000 1.004 95 V HN 0.481 8.509 8.190 -0.271 0.000 0.424 96 T N 8.964 123.482 114.554 -0.060 0.000 2.797 96 T HA 0.761 nan 4.350 nan 0.000 0.279 96 T C -0.828 173.899 174.700 0.045 0.000 0.991 96 T CA -0.596 61.435 62.100 -0.116 0.000 0.979 96 T CB 0.795 69.578 68.868 -0.142 0.000 0.943 96 T HN 0.130 8.343 8.240 -0.045 0.000 0.444 97 F N 1.901 121.862 119.950 0.018 0.000 2.603 97 F HA 0.405 nan 4.527 nan 0.000 0.317 97 F C -1.877 173.944 175.800 0.036 0.000 1.066 97 F CA -2.932 55.088 58.000 0.033 0.000 0.941 97 F CB 2.397 41.433 39.000 0.061 0.000 1.291 97 F HN 0.451 8.425 8.300 -0.544 0.000 0.472 98 D N 0.657 121.199 120.400 0.237 0.000 2.348 98 D HA 0.052 nan 4.640 nan 0.000 0.253 98 D C 1.378 177.811 176.300 0.221 0.000 1.161 98 D CA 0.893 54.975 54.000 0.136 0.000 0.876 98 D CB 0.202 41.062 40.800 0.100 0.000 1.160 98 D HN 0.155 8.690 8.370 0.275 0.000 0.459 99 V N 4.320 124.301 119.914 0.112 0.000 2.913 99 V HA -0.260 nan 4.120 nan 0.000 0.260 99 V C 1.530 177.676 176.094 0.088 0.000 1.098 99 V CA 2.812 65.184 62.300 0.121 0.000 1.121 99 V CB -0.792 31.052 31.823 0.035 0.000 0.714 99 V HN 0.493 8.602 8.190 0.036 0.103 0.487 100 S N -0.151 115.592 115.700 0.072 0.000 2.537 100 S HA -0.251 nan 4.470 nan 0.000 0.240 100 S C 0.957 175.589 174.600 0.054 0.000 0.981 100 S CA 2.796 61.029 58.200 0.055 0.000 0.948 100 S CB -0.827 62.401 63.200 0.046 0.000 0.759 100 S HN 0.346 8.664 8.310 0.070 0.034 0.531 101 K N 0.004 120.439 120.400 0.057 0.000 2.426 101 K HA 0.007 nan 4.320 nan 0.000 0.193 101 K C -1.127 175.453 176.600 -0.034 0.000 1.028 101 K CA 0.480 56.779 56.287 0.020 0.000 1.047 101 K CB 0.571 33.075 32.500 0.006 0.000 0.821 101 K HN -0.682 7.567 8.250 0.094 0.058 0.513 102 L N -1.445 119.756 121.223 -0.036 0.000 2.296 102 L HA 0.216 nan 4.340 nan 0.000 0.286 102 L C 0.099 177.041 176.870 0.119 0.000 1.023 102 L CA -1.185 53.609 54.840 -0.076 0.000 0.812 102 L CB 0.782 42.740 42.059 -0.168 0.000 1.223 102 L HN -0.464 7.608 8.230 0.015 0.166 0.421 103 T N 6.728 121.447 114.554 0.274 0.000 2.794 103 T HA 0.339 nan 4.350 nan 0.000 0.296 103 T C -1.751 173.057 174.700 0.179 0.000 0.949 103 T CA -1.357 60.857 62.100 0.190 0.000 1.101 103 T CB -0.139 68.828 68.868 0.165 0.000 0.905 103 T HN 0.533 9.072 8.240 0.499 0.000 0.516 104 P HA -0.355 nan 4.420 nan 0.000 0.262 104 P C 0.060 177.399 177.300 0.066 0.000 1.182 104 P CA 0.954 64.103 63.100 0.081 0.000 0.761 104 P CB -0.070 31.663 31.700 0.055 0.000 0.795 105 G N 4.534 113.370 108.800 0.060 0.000 2.253 105 G HA2 -0.525 nan 3.960 nan 0.000 0.251 105 G HA3 -0.525 nan 3.960 nan 0.000 0.251 105 G C -0.560 174.344 174.900 0.007 0.000 0.998 105 G CA -0.197 44.921 45.100 0.030 0.000 0.621 105 G HN 0.470 8.803 8.290 0.072 0.000 0.524 106 E N 1.823 122.027 120.200 0.006 0.000 2.338 106 E HA -0.029 nan 4.350 nan 0.000 0.272 106 E C -1.335 175.157 176.600 -0.181 0.000 1.029 106 E CA -0.539 55.776 56.400 -0.143 0.000 0.872 106 E CB 1.201 30.739 29.700 -0.269 0.000 1.015 106 E HN -0.503 7.817 8.360 0.074 0.085 0.417 107 A N 5.077 127.757 122.820 -0.234 0.000 2.276 107 A HA 0.221 nan 4.320 nan 0.000 0.300 107 A C -1.318 176.077 177.584 -0.315 0.000 1.235 107 A CA -0.465 51.481 52.037 -0.152 0.000 0.867 107 A CB 0.849 19.790 19.000 -0.099 0.000 1.137 107 A HN 0.213 8.227 8.150 -0.227 0.000 0.527 108 Y N 3.135 123.437 120.300 0.003 0.000 2.457 108 Y HA 0.409 nan 4.550 nan 0.000 0.333 108 Y C -1.294 174.602 175.900 -0.006 0.000 1.119 108 Y CA -1.606 56.494 58.100 0.000 0.000 1.143 108 Y CB 3.270 41.731 38.460 0.001 0.000 1.230 108 Y HN 0.539 8.944 8.280 0.210 0.000 0.469 109 A N 1.169 124.079 122.820 0.150 0.000 2.290 109 A HA 0.677 nan 4.320 nan 0.000 0.310 109 A C -2.400 175.295 177.584 0.184 0.000 1.202 109 A CA -1.543 50.553 52.037 0.097 0.000 0.837 109 A CB 1.258 20.306 19.000 0.080 0.000 1.139 109 A HN 0.758 9.027 8.150 0.198 0.000 0.509 110 Y N -0.086 120.253 120.300 0.065 0.000 2.462 110 Y HA 1.045 nan 4.550 nan 0.000 0.346 110 Y C -2.840 173.131 175.900 0.118 0.000 0.976 110 Y CA -3.708 54.259 58.100 -0.222 0.000 1.044 110 Y CB 1.627 39.665 38.460 -0.702 0.000 1.230 110 Y HN 0.380 8.537 8.280 -0.204 0.000 0.455 111 F N -2.669 117.309 119.950 0.048 0.000 2.817 111 F HA 0.660 nan 4.527 nan 0.000 0.317 111 F C -2.569 173.359 175.800 0.213 0.000 1.168 111 F CA -2.412 55.708 58.000 0.201 0.000 0.911 111 F CB 2.233 41.335 39.000 0.170 0.000 1.337 111 F HN 0.208 8.247 8.300 -0.435 0.000 0.464 112 C N 1.012 120.488 119.300 0.294 0.000 2.273 112 C HA 0.475 nan 4.460 nan 0.000 0.328 112 C C 0.152 175.385 174.990 0.405 0.000 1.275 112 C CA -2.402 56.767 59.018 0.250 0.000 1.704 112 C CB -0.142 27.733 27.740 0.224 0.000 2.326 112 C HN -0.029 8.448 8.230 0.411 0.000 0.517 113 S N 7.381 123.242 115.700 0.269 0.000 2.605 113 S HA 0.040 nan 4.470 nan 0.000 0.217 113 S C 0.261 174.924 174.600 0.106 0.000 0.958 113 S CA -0.029 58.347 58.200 0.293 0.000 0.919 113 S CB 0.247 63.564 63.200 0.195 0.000 0.780 113 S HN 0.301 8.976 8.310 0.155 -0.272 0.507 114 F N 5.437 125.326 119.950 -0.101 0.000 2.563 114 F HA 0.002 nan 4.527 nan 0.000 0.363 114 F C -2.424 173.051 175.800 -0.542 0.000 1.123 114 F CA -0.589 57.077 58.000 -0.557 0.000 1.307 114 F CB 0.888 39.573 39.000 -0.525 0.000 1.115 114 F HN -1.021 7.395 8.300 0.332 0.083 0.592 115 P HA -0.292 nan 4.420 nan 0.000 0.257 115 P C -0.922 176.305 177.300 -0.122 0.000 1.162 115 P CA 1.857 64.584 63.100 -0.622 0.000 0.762 115 P CB -0.638 30.603 31.700 -0.765 0.000 0.753 116 G N 3.294 112.177 108.800 0.140 0.000 2.253 116 G HA2 -0.395 nan 3.960 nan 0.000 0.251 116 G HA3 -0.395 nan 3.960 nan 0.000 0.251 116 G C 0.630 175.783 174.900 0.421 0.000 0.998 116 G CA 0.712 45.986 45.100 0.290 0.000 0.621 116 G HN 0.615 8.988 8.290 0.138 0.000 0.524 117 H N 0.564 119.811 119.070 0.294 0.000 2.384 117 H HA 0.029 nan 4.556 nan 0.000 0.300 117 H C 1.859 177.349 175.328 0.269 0.000 1.057 117 H CA 1.382 57.614 56.048 0.306 0.000 1.370 117 H CB 0.521 30.552 29.762 0.447 0.000 1.417 117 H HN -0.205 8.297 8.280 0.517 0.088 0.527 118 W N -0.538 120.956 121.300 0.322 0.000 2.292 118 W HA -0.429 nan 4.660 nan 0.000 0.304 118 W C -0.610 175.991 176.519 0.137 0.000 1.228 118 W CA 2.790 60.312 57.345 0.294 0.000 1.241 118 W CB -1.381 28.208 29.460 0.215 0.000 1.142 118 W HN -0.188 8.457 8.180 0.775 0.000 0.520 119 A N -2.338 119.917 122.820 -0.942 0.000 2.415 119 A HA 0.111 nan 4.320 nan 0.000 0.248 119 A C 0.711 178.052 177.584 -0.405 0.000 1.299 119 A CA 0.532 51.994 52.037 -0.957 0.000 0.899 119 A CB -0.472 17.717 19.000 -1.350 0.000 0.997 119 A HN 0.044 7.570 8.150 -0.993 0.028 0.506 120 M N -2.593 116.899 119.600 -0.181 0.000 2.069 120 M HA 0.149 nan 4.480 nan 0.000 0.208 120 M C -0.469 175.842 176.300 0.018 0.000 1.459 120 M CA 0.811 56.056 55.300 -0.092 0.000 0.992 120 M CB 2.362 34.903 32.600 -0.097 0.000 1.566 120 M HN 0.118 8.263 8.290 -0.098 0.086 0.571 121 H N 2.721 121.758 119.070 -0.054 0.000 2.908 121 H HA -0.006 nan 4.556 nan 0.000 0.269 121 H C -1.796 173.624 175.328 0.152 0.000 1.303 121 H CA -0.476 55.514 56.048 -0.096 0.000 1.341 121 H CB -0.190 29.477 29.762 -0.159 0.000 1.519 121 H HN 0.023 8.406 8.280 0.171 0.000 0.505 122 K N 2.222 122.820 120.400 0.330 0.000 2.556 122 K HA 0.754 nan 4.320 nan 0.000 0.289 122 K C -2.202 174.480 176.600 0.136 0.000 1.040 122 K CA -1.574 54.898 56.287 0.310 0.000 0.894 122 K CB 4.023 36.591 32.500 0.113 0.000 1.547 122 K HN -0.511 7.925 8.250 0.310 0.000 0.417 123 G N -2.324 106.253 108.800 -0.371 0.000 2.341 123 G HA2 0.247 nan 3.960 nan 0.000 0.299 123 G HA3 0.247 nan 3.960 nan 0.000 0.299 123 G C -2.683 171.669 174.900 -0.914 0.000 1.274 123 G CA 0.830 45.490 45.100 -0.734 0.000 0.853 123 G HN 0.236 8.312 8.290 -0.357 0.000 0.493 124 T N 1.336 115.505 114.554 -0.642 0.000 2.861 124 T HA 0.745 nan 4.350 nan 0.000 0.287 124 T C -2.150 172.601 174.700 0.084 0.000 1.003 124 T CA -0.184 61.779 62.100 -0.228 0.000 0.977 124 T CB 2.497 71.312 68.868 -0.089 0.000 0.996 124 T HN -0.005 7.958 8.240 -0.462 0.000 0.448 125 L N 4.162 125.538 121.223 0.254 0.000 2.346 125 L HA 0.904 nan 4.340 nan 0.000 0.274 125 L C -2.626 174.397 176.870 0.254 0.000 1.007 125 L CA -1.413 53.631 54.840 0.341 0.000 0.818 125 L CB 3.040 45.358 42.059 0.430 0.000 1.284 125 L HN 0.786 9.029 8.230 0.207 0.111 0.424 126 K N 2.132 122.639 120.400 0.178 0.000 2.508 126 K HA 0.628 nan 4.320 nan 0.000 0.260 126 K C -2.170 174.483 176.600 0.089 0.000 0.949 126 K CA -1.639 54.745 56.287 0.161 0.000 0.834 126 K CB 4.516 37.079 32.500 0.105 0.000 1.365 126 K HN 0.382 8.718 8.250 0.144 0.000 0.437 127 L N 1.581 122.863 121.223 0.097 0.000 2.305 127 L HA 0.479 nan 4.340 nan 0.000 0.281 127 L C -0.452 176.443 176.870 0.041 0.000 1.085 127 L CA -1.550 53.315 54.840 0.041 0.000 0.813 127 L CB 1.441 43.537 42.059 0.062 0.000 1.157 127 L HN 0.554 8.876 8.230 0.153 0.000 0.436 128 S N 7.338 123.051 115.700 0.020 0.000 2.572 128 S HA -0.203 nan 4.470 nan 0.000 0.262 128 S C -1.081 173.536 174.600 0.028 0.000 1.375 128 S CA 0.764 58.979 58.200 0.025 0.000 0.996 128 S CB 0.808 64.019 63.200 0.019 0.000 0.892 128 S HN 0.549 8.860 8.310 0.001 0.000 0.562 129 N N 0.000 118.715 118.700 0.026 0.000 1.763 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N CA 0.000 53.064 53.050 0.023 0.000 0.885 129 N CB 0.000 38.500 38.487 0.022 0.000 1.341 129 N HN 0.000 8.395 8.380 0.025 0.000 0.667