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_A 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 0.000 177.543 177.584 -0.068 0.000 1.274 1 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 2 Q N 0.313 120.096 119.800 -0.028 0.000 1.816 2 Q HA -0.351 nan 4.340 nan 0.000 0.173 2 Q C 0.970 176.992 176.000 0.037 0.000 2.940 2 Q CA 2.362 58.173 55.803 0.012 0.000 0.195 2 Q CB -0.550 28.193 28.738 0.008 0.000 0.243 2 Q HN 0.460 8.720 8.270 -0.017 0.000 0.361 3 c N 1.549 120.128 118.600 -0.035 0.000 2.447 3 c HA 0.295 nan 4.570 nan 0.000 0.402 3 c C -1.620 172.138 174.090 -0.554 0.000 1.356 3 c CA -1.505 54.795 56.329 -0.048 0.000 1.712 3 c CB -1.945 40.563 42.510 -0.004 0.000 2.540 3 c HN 0.028 8.211 8.230 -0.059 0.013 0.593 4 E N -0.197 119.570 120.200 -0.721 0.000 2.375 4 E HA 0.470 nan 4.350 nan 0.000 0.280 4 E C -2.342 173.877 176.600 -0.635 0.000 0.972 4 E CA -0.359 55.537 56.400 -0.841 0.000 0.782 4 E CB 4.555 34.050 29.700 -0.343 0.000 1.229 4 E HN -0.672 7.373 8.360 -0.409 0.070 0.439 5 A N 0.714 123.176 122.820 -0.596 0.000 2.574 5 A HA 0.356 nan 4.320 nan 0.000 0.297 5 A C -2.535 174.948 177.584 -0.169 0.000 1.062 5 A CA -0.525 51.372 52.037 -0.234 0.000 0.686 5 A CB 3.486 22.448 19.000 -0.063 0.000 1.285 5 A HN 0.748 8.422 8.150 -0.792 0.000 0.403 6 T N 3.112 117.632 114.554 -0.056 0.000 2.797 6 T HA 0.673 nan 4.350 nan 0.000 0.279 6 T C -1.330 173.326 174.700 -0.074 0.000 0.991 6 T CA -0.549 61.529 62.100 -0.037 0.000 0.979 6 T CB 0.818 69.680 68.868 -0.010 0.000 0.943 6 T HN -0.003 8.213 8.240 -0.039 0.000 0.444 7 I N 6.177 126.679 120.570 -0.112 0.000 2.608 7 I HA 0.569 nan 4.170 nan 0.000 0.295 7 I C -2.559 173.576 176.117 0.030 0.000 1.049 7 I CA -2.235 59.022 61.300 -0.072 0.000 1.063 7 I CB 3.716 41.561 38.000 -0.259 0.000 1.248 7 I HN 0.790 8.923 8.210 -0.130 0.000 0.424 8 E N 6.251 126.517 120.200 0.110 0.000 2.227 8 E HA 0.661 nan 4.350 nan 0.000 0.268 8 E C -1.690 175.008 176.600 0.162 0.000 0.907 8 E CA -1.628 54.842 56.400 0.116 0.000 0.786 8 E CB 3.896 33.635 29.700 0.066 0.000 1.191 8 E HN 0.359 9.131 8.360 0.135 -0.331 0.411 9 S N 1.829 117.563 115.700 0.058 0.000 2.600 9 S HA 0.726 nan 4.470 nan 0.000 0.300 9 S C -1.870 172.559 174.600 -0.285 0.000 1.087 9 S CA -1.022 57.084 58.200 -0.157 0.000 0.965 9 S CB 2.543 65.613 63.200 -0.216 0.000 1.089 9 S HN 0.586 8.929 8.310 0.055 0.000 0.496 10 N N 1.085 119.574 118.700 -0.353 0.000 3.628 10 N HA 0.186 nan 4.740 nan 0.000 0.321 10 N C -1.173 174.275 175.510 -0.103 0.000 1.482 10 N CA 0.110 53.023 53.050 -0.228 0.000 0.637 10 N CB 0.869 39.307 38.487 -0.082 0.000 3.164 10 N HN 0.154 8.291 8.380 -0.405 0.000 0.551 11 D N -1.087 119.329 120.400 0.026 0.000 2.358 11 D HA 0.113 nan 4.640 nan 0.000 0.224 11 D C -0.904 175.404 176.300 0.014 0.000 1.123 11 D CA 0.318 54.369 54.000 0.084 0.000 0.833 11 D CB -0.739 40.112 40.800 0.085 0.000 0.946 11 D HN 0.249 8.623 8.370 0.008 0.000 0.505 12 A N -1.275 121.505 122.820 -0.067 0.000 2.389 12 A HA 0.429 nan 4.320 nan 0.000 0.293 12 A C -1.838 175.558 177.584 -0.313 0.000 1.186 12 A CA -1.321 50.629 52.037 -0.144 0.000 0.828 12 A CB 2.685 21.601 19.000 -0.141 0.000 1.369 12 A HN -0.336 7.906 8.150 -0.103 -0.154 0.446 13 M N -0.065 119.303 119.600 -0.386 0.000 3.242 13 M HA 0.083 nan 4.480 nan 0.000 0.250 13 M C -1.683 174.172 176.300 -0.741 0.000 1.239 13 M CA -0.456 54.457 55.300 -0.645 0.000 1.205 13 M CB -0.500 31.845 32.600 -0.426 0.000 1.189 13 M HN 0.092 8.217 8.290 -0.274 0.000 0.531 14 Q N -3.367 115.956 119.800 -0.796 0.000 2.340 14 Q HA 0.150 nan 4.340 nan 0.000 0.276 14 Q C -1.430 174.389 176.000 -0.302 0.000 1.048 14 Q CA -1.657 53.891 55.803 -0.425 0.000 0.832 14 Q CB 2.681 31.331 28.738 -0.146 0.000 1.373 14 Q HN -0.924 6.826 8.270 -0.758 0.065 0.409 15 Y N 1.180 121.587 120.300 0.179 0.000 2.300 15 Y HA -0.018 nan 4.550 nan 0.000 0.328 15 Y C 0.797 176.766 175.900 0.115 0.000 1.270 15 Y CA 0.587 58.820 58.100 0.222 0.000 1.352 15 Y CB 0.973 39.644 38.460 0.352 0.000 1.286 15 Y HN 0.123 8.596 8.280 0.321 0.000 0.536 16 D N -0.571 119.989 120.400 0.266 0.000 2.224 16 D HA -0.200 nan 4.640 nan 0.000 0.205 16 D C -0.686 175.722 176.300 0.179 0.000 0.965 16 D CA 2.080 56.175 54.000 0.159 0.000 0.852 16 D CB 0.315 41.178 40.800 0.106 0.000 0.947 16 D HN 0.386 8.922 8.370 0.278 0.000 0.494 17 L N -0.862 120.506 121.223 0.242 0.000 2.307 17 L HA 0.348 nan 4.340 nan 0.000 0.284 17 L C 0.042 177.121 176.870 0.349 0.000 1.023 17 L CA -0.726 54.256 54.840 0.236 0.000 0.810 17 L CB 1.287 43.463 42.059 0.195 0.000 1.231 17 L HN -0.338 8.035 8.230 0.317 0.048 0.423 18 K N 1.529 122.083 120.400 0.257 0.000 2.358 18 K HA 0.097 nan 4.320 nan 0.000 0.200 18 K C -1.017 175.654 176.600 0.119 0.000 1.030 18 K CA 0.301 56.708 56.287 0.200 0.000 1.097 18 K CB 0.697 33.267 32.500 0.118 0.000 0.862 18 K HN 0.675 9.040 8.250 0.192 0.000 0.534 19 E N -2.819 117.507 120.200 0.210 0.000 2.356 19 E HA 0.559 nan 4.350 nan 0.000 0.275 19 E C -1.369 175.407 176.600 0.295 0.000 0.904 19 E CA -0.641 55.870 56.400 0.184 0.000 0.757 19 E CB 3.826 33.593 29.700 0.112 0.000 1.232 19 E HN -0.503 7.954 8.360 0.263 0.061 0.442 20 M N 0.308 120.097 119.600 0.315 0.000 2.470 20 M HA 0.308 nan 4.480 nan 0.000 0.285 20 M C -2.388 174.002 176.300 0.150 0.000 1.213 20 M CA -0.615 54.839 55.300 0.256 0.000 0.901 20 M CB 4.846 37.640 32.600 0.323 0.000 1.718 20 M HN 0.544 9.006 8.290 0.286 0.000 0.469 21 V N 1.884 121.842 119.914 0.073 0.000 2.540 21 V HA 0.601 nan 4.120 nan 0.000 0.302 21 V C -1.118 174.877 176.094 -0.165 0.000 1.035 21 V CA -1.314 60.983 62.300 -0.005 0.000 0.873 21 V CB 2.123 33.965 31.823 0.030 0.000 0.992 21 V HN -0.001 8.248 8.190 0.099 0.000 0.428 22 V N 6.821 126.556 119.914 -0.298 0.000 2.407 22 V HA 0.189 nan 4.120 nan 0.000 0.278 22 V C -1.280 174.722 176.094 -0.153 0.000 1.037 22 V CA -1.223 60.755 62.300 -0.535 0.000 0.900 22 V CB 1.769 33.236 31.823 -0.593 0.000 0.983 22 V HN 0.808 8.900 8.190 -0.164 0.000 0.459 23 D N 4.862 125.243 120.400 -0.032 0.000 2.389 23 D HA -0.030 nan 4.640 nan 0.000 0.247 23 D C 0.989 177.297 176.300 0.015 0.000 1.128 23 D CA 0.256 54.267 54.000 0.019 0.000 0.884 23 D CB 1.231 42.066 40.800 0.057 0.000 1.194 23 D HN 0.344 8.737 8.370 0.039 0.000 0.441 24 K N 5.534 125.945 120.400 0.017 0.000 2.218 24 K HA -0.251 nan 4.320 nan 0.000 0.205 24 K C 0.706 177.322 176.600 0.025 0.000 1.046 24 K CA 2.641 58.941 56.287 0.022 0.000 0.933 24 K CB -0.078 32.436 32.500 0.023 0.000 0.728 24 K HN 0.271 8.532 8.250 0.018 0.000 0.454 25 S N -3.410 112.306 115.700 0.027 0.000 2.593 25 S HA 0.090 nan 4.470 nan 0.000 0.217 25 S C 0.278 174.895 174.600 0.027 0.000 0.966 25 S CA -0.060 58.155 58.200 0.025 0.000 0.914 25 S CB 0.521 63.734 63.200 0.022 0.000 0.776 25 S HN -0.662 7.829 8.310 0.028 -0.164 0.523 26 c N 3.489 122.112 118.600 0.038 0.000 2.576 26 c HA 0.030 nan 4.570 nan 0.000 0.401 26 c C 0.247 174.353 174.090 0.028 0.000 1.314 26 c CA 1.610 57.966 56.329 0.044 0.000 1.855 26 c CB 0.075 42.644 42.510 0.099 0.000 2.537 26 c HN 0.189 8.263 8.230 0.038 0.179 0.578 27 K N 2.895 123.303 120.400 0.012 0.000 2.186 27 K HA -0.122 nan 4.320 nan 0.000 0.202 27 K C -1.377 175.222 176.600 -0.001 0.000 1.052 27 K CA 1.848 58.141 56.287 0.010 0.000 0.965 27 K CB 0.703 33.205 32.500 0.003 0.000 0.746 27 K HN 0.526 8.779 8.250 0.005 0.000 0.457 28 Q N -3.745 116.035 119.800 -0.034 0.000 2.456 28 Q HA 0.516 nan 4.340 nan 0.000 0.283 28 Q C -1.476 174.436 176.000 -0.145 0.000 1.084 28 Q CA -1.375 54.367 55.803 -0.102 0.000 0.801 28 Q CB 4.329 33.001 28.738 -0.109 0.000 1.434 28 Q HN -0.928 7.326 8.270 -0.028 0.000 0.419 29 F N 1.332 120.914 119.950 -0.613 0.000 2.565 29 F HA 0.509 nan 4.527 nan 0.000 0.313 29 F C -2.282 173.085 175.800 -0.721 0.000 1.091 29 F CA -0.941 56.649 58.000 -0.683 0.000 0.915 29 F CB 4.681 43.153 39.000 -0.880 0.000 1.208 29 F HN 0.305 8.265 8.300 -0.567 0.000 0.453 30 T N 7.081 121.067 114.554 -0.946 0.000 2.807 30 T HA 0.574 nan 4.350 nan 0.000 0.279 30 T C -2.021 172.092 174.700 -0.977 0.000 0.993 30 T CA -0.609 61.020 62.100 -0.785 0.000 0.970 30 T CB 1.690 70.165 68.868 -0.655 0.000 0.950 30 T HN 0.059 7.560 8.240 -1.232 0.000 0.441 31 V N 5.622 125.075 119.914 -0.769 0.000 2.459 31 V HA 0.586 nan 4.120 nan 0.000 0.295 31 V C -1.054 174.606 176.094 -0.723 0.000 1.029 31 V CA -1.460 60.364 62.300 -0.794 0.000 0.874 31 V CB 1.532 32.723 31.823 -1.054 0.000 0.985 31 V HN 0.694 8.531 8.190 -0.589 0.000 0.438 32 H N 6.299 125.151 119.070 -0.363 0.000 2.511 32 H HA 0.675 nan 4.556 nan 0.000 0.328 32 H C -1.966 173.235 175.328 -0.211 0.000 1.044 32 H CA -1.596 54.312 56.048 -0.234 0.000 1.212 32 H CB 1.672 31.325 29.762 -0.181 0.000 1.428 32 H HN 0.701 8.730 8.280 -0.418 0.000 0.483 33 L N 5.041 126.238 121.223 -0.044 0.000 2.282 33 L HA 0.497 nan 4.340 nan 0.000 0.288 33 L C -2.203 174.714 176.870 0.078 0.000 1.033 33 L CA -1.475 53.367 54.840 0.003 0.000 0.807 33 L CB 2.218 44.312 42.059 0.059 0.000 1.209 33 L HN 0.882 9.100 8.230 -0.020 0.000 0.423 34 K N 6.081 126.536 120.400 0.092 0.000 2.292 34 K HA 0.583 nan 4.320 nan 0.000 0.257 34 K C -2.029 174.671 176.600 0.165 0.000 0.940 34 K CA -1.507 54.845 56.287 0.108 0.000 0.811 34 K CB 2.420 34.960 32.500 0.067 0.000 1.120 34 K HN 0.228 8.528 8.250 0.083 0.000 0.428 35 H N 5.001 124.133 119.070 0.102 0.000 2.685 35 H HA 0.474 nan 4.556 nan 0.000 0.286 35 H C -0.230 175.149 175.328 0.084 0.000 1.102 35 H CA -0.665 55.460 56.048 0.129 0.000 1.254 35 H CB 1.059 30.908 29.762 0.144 0.000 1.397 35 H HN 0.499 8.926 8.280 0.244 0.000 0.473 36 V N 2.203 122.227 119.914 0.183 0.000 3.633 36 V HA 0.428 nan 4.120 nan 0.000 0.283 36 V C -0.297 175.899 176.094 0.170 0.000 1.305 36 V CA -0.787 61.603 62.300 0.150 0.000 1.153 36 V CB -0.940 30.925 31.823 0.071 0.000 0.950 36 V HN 0.433 8.664 8.190 0.067 0.000 0.432 37 G N 0.613 109.588 108.800 0.293 0.000 2.522 37 G HA2 0.337 nan 3.960 nan 0.000 0.304 37 G HA3 0.337 nan 3.960 nan 0.000 0.304 37 G C -1.250 173.781 174.900 0.219 0.000 1.210 37 G CA -1.167 44.072 45.100 0.232 0.000 0.960 37 G HN -0.685 7.793 8.290 0.405 0.055 0.497 38 K N -2.183 118.287 120.400 0.118 0.000 2.374 38 K HA 0.094 nan 4.320 nan 0.000 0.196 38 K C 0.145 176.747 176.600 0.004 0.000 1.023 38 K CA 0.210 56.524 56.287 0.045 0.000 1.103 38 K CB 0.388 32.908 32.500 0.033 0.000 0.848 38 K HN -0.251 8.200 8.250 0.104 -0.138 0.528 39 M N 1.504 121.117 119.600 0.022 0.000 2.242 39 M HA 0.009 nan 4.480 nan 0.000 0.344 39 M C 0.325 176.552 176.300 -0.123 0.000 1.140 39 M CA -0.999 54.290 55.300 -0.019 0.000 1.160 39 M CB -0.207 32.408 32.600 0.024 0.000 1.491 39 M HN -0.479 8.298 8.290 0.105 -0.424 0.459 40 A N 1.908 124.677 122.820 -0.085 0.000 2.366 40 A HA 0.009 nan 4.320 nan 0.000 0.249 40 A C 0.989 178.510 177.584 -0.105 0.000 1.084 40 A CA -0.289 51.692 52.037 -0.094 0.000 0.794 40 A CB 0.494 19.474 19.000 -0.034 0.000 1.034 40 A HN 0.236 8.360 8.150 -0.042 0.000 0.491 41 K N 0.762 121.106 120.400 -0.093 0.000 2.209 41 K HA -0.413 nan 4.320 nan 0.000 0.204 41 K C 1.469 178.107 176.600 0.063 0.000 1.048 41 K CA 3.269 59.511 56.287 -0.076 0.000 0.940 41 K CB -0.259 32.252 32.500 0.019 0.000 0.729 41 K HN 0.586 8.792 8.250 -0.074 0.000 0.451 42 S N -0.464 115.301 115.700 0.109 0.000 2.419 42 S HA -0.207 nan 4.470 nan 0.000 0.233 42 S C 0.875 175.587 174.600 0.187 0.000 1.016 42 S CA 2.090 60.398 58.200 0.180 0.000 0.974 42 S CB -0.418 62.845 63.200 0.106 0.000 0.786 42 S HN -0.079 8.270 8.310 0.065 0.000 0.492 43 A N 0.165 123.035 122.820 0.084 0.000 1.942 43 A HA 0.161 nan 4.320 nan 0.000 0.209 43 A C -0.529 177.065 177.584 0.016 0.000 1.214 43 A CA 1.192 53.272 52.037 0.071 0.000 0.686 43 A CB 1.263 20.285 19.000 0.037 0.000 0.871 43 A HN -0.301 7.722 8.150 0.032 0.146 0.460 44 M N -1.812 117.703 119.600 -0.143 0.000 3.951 44 M HA 0.232 nan 4.480 nan 0.000 0.444 44 M C -2.064 173.856 176.300 -0.634 0.000 1.957 44 M CA -1.568 53.556 55.300 -0.293 0.000 0.521 44 M CB 1.731 34.303 32.600 -0.046 0.000 1.436 44 M HN -0.034 8.177 8.290 -0.132 0.000 0.525 45 G N -0.162 107.946 108.800 -1.153 0.000 2.539 45 G HA2 0.192 nan 3.960 nan 0.000 0.258 45 G HA3 0.192 nan 3.960 nan 0.000 0.258 45 G C -1.195 173.121 174.900 -0.974 0.000 1.202 45 G CA -0.222 44.332 45.100 -0.910 0.000 0.851 45 G HN -0.309 7.155 8.290 -1.376 0.000 0.556 46 H N -0.481 118.582 119.070 -0.011 0.000 3.016 46 H HA 0.501 nan 4.556 nan 0.000 0.362 46 H C -1.611 173.861 175.328 0.239 0.000 1.233 46 H CA -1.008 55.139 56.048 0.165 0.000 1.124 46 H CB 4.247 34.159 29.762 0.249 0.000 1.850 46 H HN -0.124 8.219 8.280 0.104 0.000 0.549 47 N N -1.086 117.853 118.700 0.398 0.000 3.157 47 N HA 0.491 nan 4.740 nan 0.000 0.291 47 N C -2.371 173.385 175.510 0.409 0.000 1.515 47 N CA -0.923 52.346 53.050 0.365 0.000 0.807 47 N CB 2.725 41.407 38.487 0.325 0.000 1.672 47 N HN -0.248 8.361 8.380 0.381 0.000 0.592 48 W N -0.995 120.390 121.300 0.140 0.000 2.830 48 W HA 0.295 nan 4.660 nan 0.000 0.335 48 W C -2.561 173.934 176.519 -0.039 0.000 1.043 48 W CA -0.525 56.853 57.345 0.056 0.000 1.239 48 W CB 2.542 31.966 29.460 -0.060 0.000 1.378 48 W HN 0.447 8.888 8.180 0.436 0.000 0.456 49 V N 8.297 127.888 119.914 -0.540 0.000 2.604 49 V HA 0.752 nan 4.120 nan 0.000 0.305 49 V C -2.432 173.059 176.094 -1.006 0.000 1.043 49 V CA -1.648 60.258 62.300 -0.656 0.000 0.888 49 V CB 2.999 34.329 31.823 -0.823 0.000 0.995 49 V HN 0.823 8.594 8.190 -0.697 0.000 0.429 50 L N 8.350 129.154 121.223 -0.698 0.000 2.322 50 L HA 0.873 nan 4.340 nan 0.000 0.281 50 L C -2.175 174.577 176.870 -0.198 0.000 1.014 50 L CA -1.210 53.298 54.840 -0.553 0.000 0.815 50 L CB 3.389 45.067 42.059 -0.636 0.000 1.247 50 L HN 0.699 8.669 8.230 -0.433 0.000 0.421 51 T N 1.369 115.948 114.554 0.040 0.000 2.778 51 T HA 0.554 nan 4.350 nan 0.000 0.293 51 T C -1.241 173.623 174.700 0.274 0.000 1.144 51 T CA -1.773 60.419 62.100 0.154 0.000 1.010 51 T CB 3.352 72.378 68.868 0.263 0.000 1.325 51 T HN 0.839 9.143 8.240 0.107 0.000 0.515 52 K N 0.705 121.262 120.400 0.262 0.000 2.295 52 K HA 0.071 nan 4.320 nan 0.000 0.270 52 K C 1.644 178.301 176.600 0.095 0.000 1.011 52 K CA 0.330 56.750 56.287 0.221 0.000 0.953 52 K CB 0.430 33.011 32.500 0.135 0.000 0.956 52 K HN 0.418 8.783 8.250 0.192 0.000 0.477 53 E N 5.509 125.714 120.200 0.007 0.000 2.108 53 E HA -0.443 nan 4.350 nan 0.000 0.203 53 E C 2.022 178.613 176.600 -0.016 0.000 1.022 53 E CA 3.745 60.136 56.400 -0.014 0.000 0.823 53 E CB -0.413 29.252 29.700 -0.058 0.000 0.744 53 E HN 0.858 9.176 8.360 -0.069 0.000 0.456 54 A N -3.118 119.691 122.820 -0.018 0.000 2.070 54 A HA -0.184 nan 4.320 nan 0.000 0.220 54 A C 1.346 178.922 177.584 -0.014 0.000 1.159 54 A CA 2.407 54.434 52.037 -0.017 0.000 0.656 54 A CB -0.741 18.249 19.000 -0.017 0.000 0.800 54 A HN 0.280 8.413 8.150 -0.028 0.000 0.453 55 D N -2.983 117.422 120.400 0.008 0.000 2.354 55 D HA 0.123 nan 4.640 nan 0.000 0.209 55 D C 1.214 177.506 176.300 -0.014 0.000 1.015 55 D CA 1.292 55.299 54.000 0.011 0.000 0.867 55 D CB 0.277 41.109 40.800 0.052 0.000 0.933 55 D HN -0.276 7.948 8.370 0.028 0.163 0.520 56 K N 0.376 120.741 120.400 -0.058 0.000 2.034 56 K HA -0.480 nan 4.320 nan 0.000 0.214 56 K C 1.389 177.762 176.600 -0.378 0.000 1.051 56 K CA 4.298 60.401 56.287 -0.306 0.000 0.931 56 K CB -0.101 32.186 32.500 -0.355 0.000 0.715 56 K HN -0.385 7.695 8.250 -0.028 0.153 0.446 57 E N -2.008 118.046 120.200 -0.243 0.000 2.072 57 E HA -0.259 nan 4.350 nan 0.000 0.191 57 E C 2.247 178.628 176.600 -0.365 0.000 0.985 57 E CA 2.903 59.068 56.400 -0.392 0.000 0.801 57 E CB -0.725 28.850 29.700 -0.207 0.000 0.750 57 E HN 0.358 8.635 8.360 -0.137 0.000 0.452 58 G N -0.613 108.069 108.800 -0.196 0.000 2.402 58 G HA2 -0.248 nan 3.960 nan 0.000 0.216 58 G HA3 -0.248 nan 3.960 nan 0.000 0.216 58 G C 1.506 176.338 174.900 -0.114 0.000 1.162 58 G CA 1.960 46.976 45.100 -0.141 0.000 0.777 58 G HN -0.623 7.581 8.290 -0.144 0.000 0.539 59 V N 2.948 122.828 119.914 -0.056 0.000 2.358 59 V HA -0.373 nan 4.120 nan 0.000 0.246 59 V C 2.292 178.408 176.094 0.037 0.000 1.047 59 V CA 3.722 66.051 62.300 0.048 0.000 1.035 59 V CB -0.874 31.082 31.823 0.222 0.000 0.658 59 V HN -0.090 8.067 8.190 -0.055 0.000 0.452 60 A N -1.693 121.073 122.820 -0.091 0.000 1.902 60 A HA -0.324 nan 4.320 nan 0.000 0.217 60 A C 1.923 179.310 177.584 -0.329 0.000 1.181 60 A CA 3.655 55.576 52.037 -0.193 0.000 0.623 60 A CB -0.829 17.796 19.000 -0.625 0.000 0.818 60 A HN 0.420 8.442 8.150 -0.213 0.000 0.443 61 T N 1.765 116.079 114.554 -0.400 0.000 2.674 61 T HA -0.383 nan 4.350 nan 0.000 0.265 61 T C 2.255 176.867 174.700 -0.148 0.000 1.039 61 T CA 5.393 67.317 62.100 -0.295 0.000 1.150 61 T CB -0.524 68.182 68.868 -0.270 0.000 0.864 61 T HN 0.134 8.100 8.240 -0.456 0.000 0.427 62 D N 0.582 120.920 120.400 -0.102 0.000 2.269 62 D HA -0.085 nan 4.640 nan 0.000 0.208 62 D C 2.374 178.664 176.300 -0.017 0.000 0.963 62 D CA 2.721 56.690 54.000 -0.052 0.000 0.864 62 D CB -0.582 40.194 40.800 -0.041 0.000 0.936 62 D HN -0.098 8.202 8.370 -0.116 0.000 0.505 63 G N -0.085 108.714 108.800 -0.002 0.000 2.484 63 G HA2 -0.280 nan 3.960 nan 0.000 0.215 63 G HA3 -0.280 nan 3.960 nan 0.000 0.215 63 G C 1.306 176.302 174.900 0.161 0.000 1.219 63 G CA 1.593 46.735 45.100 0.070 0.000 0.791 63 G HN -0.046 8.021 8.290 -0.031 0.205 0.550 64 M N 2.556 122.202 119.600 0.077 0.000 2.202 64 M HA -0.399 nan 4.480 nan 0.000 0.262 64 M C 2.106 178.488 176.300 0.137 0.000 1.063 64 M CA 3.342 58.682 55.300 0.066 0.000 1.097 64 M CB 0.050 32.583 32.600 -0.110 0.000 1.382 64 M HN 0.047 8.328 8.290 -0.015 0.000 0.413 65 N N -0.108 118.622 118.700 0.050 0.000 2.331 65 N HA -0.158 nan 4.740 nan 0.000 0.180 65 N C 0.637 176.161 175.510 0.024 0.000 1.019 65 N CA 2.165 55.230 53.050 0.024 0.000 0.881 65 N CB 0.030 38.509 38.487 -0.013 0.000 0.972 65 N HN -0.343 8.030 8.380 0.008 0.012 0.435 66 A N -3.429 119.406 122.820 0.025 0.000 2.168 66 A HA -0.025 nan 4.320 nan 0.000 0.215 66 A C -0.370 177.131 177.584 -0.138 0.000 1.152 66 A CA 0.026 52.036 52.037 -0.044 0.000 0.716 66 A CB 0.327 19.295 19.000 -0.053 0.000 0.794 66 A HN -0.461 7.585 8.150 0.056 0.137 0.465 67 G N -3.439 105.252 108.800 -0.181 0.000 2.787 67 G HA2 -0.301 nan 3.960 nan 0.000 0.685 67 G HA3 -0.301 nan 3.960 nan 0.000 0.685 67 G C -0.035 174.278 174.900 -0.978 0.000 1.437 67 G CA -0.477 44.383 45.100 -0.400 0.000 0.872 67 G HN -0.800 7.466 8.290 0.026 0.040 0.566 68 L N 1.195 121.851 121.223 -0.945 0.000 2.131 68 L HA -0.203 nan 4.340 nan 0.000 0.210 68 L C 1.531 178.186 176.870 -0.359 0.000 1.092 68 L CA 2.814 57.196 54.840 -0.764 0.000 0.759 68 L CB -0.280 41.644 42.059 -0.224 0.000 0.903 68 L HN 0.677 8.590 8.230 -0.528 0.000 0.435 69 A N -2.832 119.843 122.820 -0.243 0.000 2.121 69 A HA -0.179 nan 4.320 nan 0.000 0.218 69 A C 0.972 178.483 177.584 -0.122 0.000 1.154 69 A CA 2.481 54.440 52.037 -0.130 0.000 0.679 69 A CB -0.923 18.023 19.000 -0.091 0.000 0.795 69 A HN 0.193 8.180 8.150 -0.244 0.016 0.458 70 Q N -3.831 115.856 119.800 -0.188 0.000 2.246 70 Q HA 0.172 nan 4.340 nan 0.000 0.202 70 Q C -0.924 174.998 176.000 -0.130 0.000 0.883 70 Q CA -1.055 54.669 55.803 -0.130 0.000 0.952 70 Q CB -0.052 28.608 28.738 -0.130 0.000 1.078 70 Q HN -0.566 7.420 8.270 -0.275 0.120 0.493 71 D N -0.907 119.399 120.400 -0.157 0.000 2.837 71 D HA -0.430 nan 4.640 nan 0.000 0.230 71 D C -0.638 175.674 176.300 0.020 0.000 1.152 71 D CA 1.590 55.569 54.000 -0.036 0.000 0.736 71 D CB -1.826 39.039 40.800 0.108 0.000 1.084 71 D HN 0.028 8.082 8.370 -0.201 0.195 0.429 72 Y N -8.722 111.568 120.300 -0.018 0.000 3.389 72 Y HA -0.577 nan 4.550 nan 0.000 0.213 72 Y C -1.945 173.912 175.900 -0.072 0.000 1.272 72 Y CA 1.336 59.411 58.100 -0.041 0.000 1.444 72 Y CB -2.749 35.703 38.460 -0.014 0.000 1.445 72 Y HN -0.368 7.560 8.280 -0.521 0.039 0.583 73 V N -2.253 117.618 119.914 -0.072 0.000 2.686 73 V HA 0.107 nan 4.120 nan 0.000 0.306 73 V C -1.589 174.436 176.094 -0.114 0.000 1.065 73 V CA -2.487 59.725 62.300 -0.147 0.000 0.894 73 V CB 2.943 34.483 31.823 -0.471 0.000 1.004 73 V HN -0.782 7.333 8.190 -0.124 0.000 0.424 74 K N 7.305 127.668 120.400 -0.061 0.000 2.436 74 K HA -0.146 nan 4.320 nan 0.000 0.282 74 K C -0.001 176.578 176.600 -0.036 0.000 1.044 74 K CA 0.439 56.702 56.287 -0.041 0.000 1.028 74 K CB 1.169 33.655 32.500 -0.024 0.000 0.919 74 K HN 0.423 8.648 8.250 -0.042 0.000 0.474 75 A N 4.511 127.316 122.820 -0.026 0.000 2.583 75 A HA -0.112 nan 4.320 nan 0.000 0.249 75 A C 0.666 178.258 177.584 0.013 0.000 1.035 75 A CA 1.252 53.288 52.037 -0.002 0.000 0.777 75 A CB -0.570 18.428 19.000 -0.003 0.000 0.942 75 A HN 0.350 8.481 8.150 -0.032 0.000 0.516 76 G N 3.247 112.068 108.800 0.036 0.000 2.305 76 G HA2 -0.354 nan 3.960 nan 0.000 0.287 76 G HA3 -0.354 nan 3.960 nan 0.000 0.287 76 G C -0.442 174.476 174.900 0.030 0.000 1.036 76 G CA 0.188 45.312 45.100 0.039 0.000 0.887 76 G HN 0.314 8.637 8.290 0.056 0.000 0.505 77 D N 0.383 120.800 120.400 0.027 0.000 2.417 77 D HA -0.012 nan 4.640 nan 0.000 0.250 77 D C 1.857 178.175 176.300 0.030 0.000 1.166 77 D CA 0.117 54.129 54.000 0.021 0.000 0.881 77 D CB 1.698 42.505 40.800 0.012 0.000 1.164 77 D HN -0.541 7.844 8.370 0.026 0.000 0.467 78 T N 1.993 116.561 114.554 0.024 0.000 2.962 78 T HA -0.093 nan 4.350 nan 0.000 0.270 78 T C 1.235 175.951 174.700 0.027 0.000 1.088 78 T CA 1.709 63.824 62.100 0.025 0.000 1.127 78 T CB -0.426 68.454 68.868 0.020 0.000 0.883 78 T HN 0.406 8.657 8.240 0.018 0.000 0.493 79 R N -0.555 119.962 120.500 0.030 0.000 2.299 79 R HA 0.134 nan 4.340 nan 0.000 0.197 79 R C -0.126 176.198 176.300 0.041 0.000 0.971 79 R CA 0.207 56.330 56.100 0.038 0.000 1.030 79 R CB 0.175 30.500 30.300 0.042 0.000 0.932 79 R HN -0.604 7.866 8.270 0.027 -0.184 0.477 80 V N 0.238 120.174 119.914 0.036 0.000 2.406 80 V HA 0.034 nan 4.120 nan 0.000 0.272 80 V C -0.497 175.597 176.094 0.000 0.000 1.043 80 V CA 0.479 62.797 62.300 0.030 0.000 0.915 80 V CB -0.129 31.735 31.823 0.069 0.000 0.988 80 V HN -0.760 7.391 8.190 0.038 0.061 0.466 81 I N 6.724 127.249 120.570 -0.075 0.000 2.277 81 I HA -0.084 nan 4.170 nan 0.000 0.243 81 I C -0.674 175.365 176.117 -0.130 0.000 1.094 81 I CA 2.731 63.936 61.300 -0.158 0.000 1.393 81 I CB 0.868 38.660 38.000 -0.347 0.000 1.078 81 I HN 0.274 8.429 8.210 -0.091 0.000 0.417 82 A N -4.739 118.018 122.820 -0.105 0.000 2.589 82 A HA 0.391 nan 4.320 nan 0.000 0.296 82 A C -3.155 174.525 177.584 0.160 0.000 1.062 82 A CA -0.145 51.926 52.037 0.057 0.000 0.686 82 A CB 2.223 21.326 19.000 0.172 0.000 1.282 82 A HN -0.847 7.218 8.150 -0.142 0.000 0.404 83 H N -1.665 117.492 119.070 0.146 0.000 3.046 83 H HA 0.799 nan 4.556 nan 0.000 0.361 83 H C -1.314 174.128 175.328 0.190 0.000 1.235 83 H CA -1.492 54.648 56.048 0.154 0.000 1.146 83 H CB 3.324 33.117 29.762 0.052 0.000 1.859 83 H HN -0.152 8.116 8.280 -0.021 0.000 0.548 84 T N -2.339 112.408 114.554 0.321 0.000 2.884 84 T HA 0.261 nan 4.350 nan 0.000 0.277 84 T C -0.290 174.595 174.700 0.308 0.000 0.976 84 T CA -1.721 60.504 62.100 0.209 0.000 0.956 84 T CB 2.108 71.102 68.868 0.210 0.000 1.113 84 T HN 0.417 8.911 8.240 0.423 0.000 0.554 85 K N -0.878 119.650 120.400 0.212 0.000 2.118 85 K HA 0.222 nan 4.320 nan 0.000 0.240 85 K C -0.476 176.264 176.600 0.233 0.000 1.035 85 K CA -0.184 56.231 56.287 0.215 0.000 0.899 85 K CB 1.082 33.666 32.500 0.140 0.000 1.085 85 K HN -0.031 8.634 8.250 0.150 -0.325 0.498 86 V N 0.464 120.513 119.914 0.224 0.000 2.461 86 V HA 0.147 nan 4.120 nan 0.000 0.275 86 V C -0.310 175.896 176.094 0.186 0.000 1.047 86 V CA 0.186 62.641 62.300 0.258 0.000 0.955 86 V CB -0.325 31.702 31.823 0.341 0.000 0.988 86 V HN -0.224 8.356 8.190 0.190 -0.276 0.471 87 I N 1.975 122.655 120.570 0.183 0.000 2.957 87 I HA 0.811 nan 4.170 nan 0.000 0.310 87 I C -1.493 174.660 176.117 0.061 0.000 1.063 87 I CA -2.568 58.809 61.300 0.128 0.000 1.033 87 I CB 3.310 41.405 38.000 0.159 0.000 1.230 87 I HN 0.610 8.958 8.210 0.230 0.000 0.447 88 G N -0.976 107.777 108.800 -0.078 0.000 2.932 88 G HA2 0.608 nan 3.960 nan 0.000 0.283 88 G HA3 0.608 nan 3.960 nan 0.000 0.283 88 G C -1.271 173.269 174.900 -0.600 0.000 1.336 88 G CA -2.186 42.704 45.100 -0.349 0.000 1.056 88 G HN -0.068 8.491 8.290 -0.039 -0.292 0.522 89 G N -0.722 107.599 108.800 -0.798 0.000 2.265 89 G HA2 -0.336 nan 3.960 nan 0.000 0.240 89 G HA3 -0.336 nan 3.960 nan 0.000 0.240 89 G C 0.331 175.154 174.900 -0.130 0.000 1.270 89 G CA 0.815 45.649 45.100 -0.444 0.000 0.901 89 G HN -0.121 7.769 8.290 -0.667 0.000 0.507 90 G N 6.537 115.337 108.800 0.000 0.000 2.179 90 G HA2 -0.407 nan 3.960 nan 0.000 0.260 90 G HA3 -0.407 nan 3.960 nan 0.000 0.260 90 G C -0.508 174.407 174.900 0.026 0.000 0.977 90 G CA 0.045 45.158 45.100 0.020 0.000 0.641 90 G HN 0.170 8.510 8.290 0.084 0.000 0.533 91 E N 0.242 120.465 120.200 0.037 0.000 2.264 91 E HA 0.420 nan 4.350 nan 0.000 0.260 91 E C -1.541 175.110 176.600 0.085 0.000 0.961 91 E CA -1.802 54.626 56.400 0.047 0.000 0.834 91 E CB 2.952 32.671 29.700 0.031 0.000 1.230 91 E HN -0.470 7.871 8.360 0.042 0.045 0.412 92 S N -1.246 114.495 115.700 0.070 0.000 2.638 92 S HA 0.727 nan 4.470 nan 0.000 0.274 92 S C -1.535 173.107 174.600 0.070 0.000 1.157 92 S CA -1.398 56.849 58.200 0.079 0.000 0.826 92 S CB 2.900 66.132 63.200 0.054 0.000 1.139 92 S HN 0.124 8.465 8.310 0.052 0.000 0.474 93 D N -1.483 118.958 120.400 0.070 0.000 2.717 93 D HA 0.252 nan 4.640 nan 0.000 0.223 93 D C -2.127 174.184 176.300 0.019 0.000 1.240 93 D CA -0.063 53.968 54.000 0.052 0.000 0.801 93 D CB 3.647 44.490 40.800 0.072 0.000 1.556 93 D HN 0.211 8.625 8.370 0.073 0.000 0.462 94 S N 1.990 117.683 115.700 -0.011 0.000 2.600 94 S HA 0.937 nan 4.470 nan 0.000 0.300 94 S C -2.045 172.489 174.600 -0.110 0.000 1.087 94 S CA -1.426 56.713 58.200 -0.102 0.000 0.965 94 S CB 3.222 66.378 63.200 -0.074 0.000 1.089 94 S HN -0.009 8.300 8.310 -0.001 0.000 0.496 95 V N 1.183 120.994 119.914 -0.172 0.000 2.808 95 V HA 0.389 nan 4.120 nan 0.000 0.308 95 V C -2.530 173.489 176.094 -0.124 0.000 1.099 95 V CA -0.898 61.350 62.300 -0.087 0.000 0.920 95 V CB 4.071 35.907 31.823 0.022 0.000 1.014 95 V HN 0.183 8.202 8.190 -0.286 0.000 0.425 96 T N 8.473 122.977 114.554 -0.084 0.000 2.823 96 T HA 0.832 nan 4.350 nan 0.000 0.279 96 T C -0.866 173.839 174.700 0.007 0.000 0.998 96 T CA -0.803 61.208 62.100 -0.148 0.000 0.994 96 T CB 0.922 69.701 68.868 -0.148 0.000 0.960 96 T HN 0.088 8.306 8.240 -0.036 0.000 0.448 97 F N 2.798 122.751 119.950 0.006 0.000 2.640 97 F HA 0.444 nan 4.527 nan 0.000 0.324 97 F C -1.986 173.832 175.800 0.031 0.000 1.077 97 F CA -2.598 55.418 58.000 0.025 0.000 0.965 97 F CB 2.687 41.719 39.000 0.055 0.000 1.351 97 F HN 0.715 8.690 8.300 -0.541 0.000 0.487 98 D N 0.242 120.838 120.400 0.327 0.000 2.339 98 D HA 0.009 nan 4.640 nan 0.000 0.256 98 D C 1.284 177.763 176.300 0.297 0.000 1.214 98 D CA -0.087 54.034 54.000 0.201 0.000 0.877 98 D CB 0.190 41.069 40.800 0.131 0.000 1.111 98 D HN 0.092 8.673 8.370 0.352 0.000 0.478 99 V N 6.378 126.400 119.914 0.180 0.000 2.970 99 V HA -0.197 nan 4.120 nan 0.000 0.260 99 V C 1.167 177.330 176.094 0.116 0.000 1.100 99 V CA 2.404 64.813 62.300 0.182 0.000 1.122 99 V CB -0.689 31.183 31.823 0.083 0.000 0.721 99 V HN 0.295 8.540 8.190 0.091 0.000 0.483 100 S N -0.522 115.230 115.700 0.087 0.000 2.603 100 S HA -0.169 nan 4.470 nan 0.000 0.229 100 S C 0.886 175.518 174.600 0.052 0.000 0.972 100 S CA 2.404 60.641 58.200 0.062 0.000 0.935 100 S CB -0.587 62.643 63.200 0.049 0.000 0.769 100 S HN -0.272 8.225 8.310 0.084 -0.137 0.536 101 K N 0.484 120.913 120.400 0.049 0.000 2.486 101 K HA -0.079 nan 4.320 nan 0.000 0.194 101 K C -0.656 175.909 176.600 -0.058 0.000 1.033 101 K CA 0.755 57.041 56.287 -0.002 0.000 1.004 101 K CB 0.378 32.857 32.500 -0.035 0.000 0.798 101 K HN -0.561 7.574 8.250 0.088 0.167 0.495 102 L N -1.047 120.155 121.223 -0.035 0.000 2.282 102 L HA 0.132 nan 4.340 nan 0.000 0.288 102 L C 0.076 177.029 176.870 0.138 0.000 1.033 102 L CA -1.080 53.730 54.840 -0.051 0.000 0.807 102 L CB 0.833 42.841 42.059 -0.085 0.000 1.209 102 L HN -0.539 7.537 8.230 0.023 0.168 0.423 103 T N 6.945 121.671 114.554 0.286 0.000 2.779 103 T HA 0.289 nan 4.350 nan 0.000 0.296 103 T C -1.722 173.085 174.700 0.178 0.000 0.938 103 T CA -1.083 61.132 62.100 0.191 0.000 1.119 103 T CB -0.254 68.711 68.868 0.161 0.000 0.891 103 T HN 0.515 9.057 8.240 0.503 0.000 0.526 104 P HA -0.258 nan 4.420 nan 0.000 0.264 104 P C 0.035 177.371 177.300 0.060 0.000 1.193 104 P CA 0.766 63.915 63.100 0.083 0.000 0.763 104 P CB -0.116 31.618 31.700 0.056 0.000 0.810 105 G N 4.489 113.322 108.800 0.055 0.000 2.268 105 G HA2 -0.478 nan 3.960 nan 0.000 0.240 105 G HA3 -0.478 nan 3.960 nan 0.000 0.240 105 G C -0.619 174.274 174.900 -0.012 0.000 1.010 105 G CA -0.253 44.859 45.100 0.021 0.000 0.618 105 G HN 0.378 8.711 8.290 0.070 0.000 0.516 106 E N 2.459 122.643 120.200 -0.028 0.000 2.338 106 E HA 0.015 nan 4.350 nan 0.000 0.272 106 E C -1.571 174.867 176.600 -0.268 0.000 1.029 106 E CA -0.495 55.781 56.400 -0.207 0.000 0.872 106 E CB 1.367 30.830 29.700 -0.395 0.000 1.015 106 E HN -0.427 7.883 8.360 0.045 0.077 0.417 107 A N 4.488 127.143 122.820 -0.276 0.000 2.366 107 A HA 0.298 nan 4.320 nan 0.000 0.272 107 A C -1.312 176.059 177.584 -0.356 0.000 1.135 107 A CA -0.302 51.626 52.037 -0.182 0.000 0.804 107 A CB 0.784 19.715 19.000 -0.114 0.000 1.064 107 A HN 0.279 8.279 8.150 -0.250 0.000 0.499 108 Y N 1.674 121.973 120.300 -0.002 0.000 2.485 108 Y HA 0.379 nan 4.550 nan 0.000 0.345 108 Y C -1.580 174.315 175.900 -0.008 0.000 0.998 108 Y CA -1.800 56.297 58.100 -0.004 0.000 1.059 108 Y CB 4.184 42.638 38.460 -0.011 0.000 1.234 108 Y HN 0.473 8.855 8.280 0.170 0.000 0.461 109 A N 1.754 124.679 122.820 0.175 0.000 2.328 109 A HA 0.536 nan 4.320 nan 0.000 0.284 109 A C -2.219 175.463 177.584 0.162 0.000 1.160 109 A CA -0.995 51.121 52.037 0.130 0.000 0.818 109 A CB 0.730 19.836 19.000 0.178 0.000 1.087 109 A HN 0.735 9.027 8.150 0.236 0.000 0.504 110 Y N 0.401 120.713 120.300 0.020 0.000 2.409 110 Y HA 1.041 nan 4.550 nan 0.000 0.343 110 Y C -2.837 173.044 175.900 -0.031 0.000 0.973 110 Y CA -3.914 53.964 58.100 -0.369 0.000 1.064 110 Y CB 1.183 39.154 38.460 -0.814 0.000 1.207 110 Y HN 0.429 8.569 8.280 -0.233 0.000 0.452 111 F N -1.811 118.167 119.950 0.047 0.000 2.745 111 F HA 0.732 nan 4.527 nan 0.000 0.316 111 F C -2.500 173.422 175.800 0.203 0.000 1.155 111 F CA -2.488 55.634 58.000 0.204 0.000 0.937 111 F CB 2.620 41.718 39.000 0.163 0.000 1.361 111 F HN 0.553 8.395 8.300 -0.763 0.000 0.472 112 C N 0.674 120.174 119.300 0.334 0.000 2.295 112 C HA 0.475 nan 4.460 nan 0.000 0.331 112 C C -0.115 175.168 174.990 0.488 0.000 1.280 112 C CA -2.321 56.854 59.018 0.262 0.000 1.746 112 C CB 0.109 27.909 27.740 0.099 0.000 2.328 112 C HN 0.102 8.594 8.230 0.437 0.000 0.521 113 S N 7.027 122.960 115.700 0.389 0.000 2.577 113 S HA 0.102 nan 4.470 nan 0.000 0.219 113 S C 0.243 174.941 174.600 0.165 0.000 0.962 113 S CA -0.492 57.936 58.200 0.379 0.000 0.921 113 S CB 0.527 63.916 63.200 0.314 0.000 0.789 113 S HN 0.131 8.871 8.310 0.270 -0.267 0.497 114 F N 5.333 125.278 119.950 -0.008 0.000 2.563 114 F HA -0.031 nan 4.527 nan 0.000 0.363 114 F C -2.177 173.361 175.800 -0.438 0.000 1.123 114 F CA -0.537 57.215 58.000 -0.413 0.000 1.307 114 F CB 0.973 39.709 39.000 -0.440 0.000 1.115 114 F HN -1.010 7.453 8.300 0.403 0.078 0.592 115 P HA -0.330 nan 4.420 nan 0.000 0.259 115 P C -0.944 176.333 177.300 -0.038 0.000 1.163 115 P CA 1.825 64.602 63.100 -0.538 0.000 0.760 115 P CB -0.529 30.739 31.700 -0.719 0.000 0.762 116 G N 3.221 112.116 108.800 0.157 0.000 2.304 116 G HA2 -0.426 nan 3.960 nan 0.000 0.252 116 G HA3 -0.426 nan 3.960 nan 0.000 0.252 116 G C 0.765 175.906 174.900 0.402 0.000 1.014 116 G CA 0.929 46.199 45.100 0.282 0.000 0.619 116 G HN 0.664 9.037 8.290 0.138 0.000 0.525 117 H N 0.551 119.785 119.070 0.273 0.000 2.470 117 H HA 0.007 nan 4.556 nan 0.000 0.289 117 H C 1.509 176.987 175.328 0.251 0.000 1.033 117 H CA 1.377 57.597 56.048 0.288 0.000 1.331 117 H CB 0.338 30.359 29.762 0.431 0.000 1.414 117 H HN -0.274 8.235 8.280 0.558 0.107 0.545 118 W N -0.670 120.791 121.300 0.269 0.000 2.350 118 W HA -0.387 nan 4.660 nan 0.000 0.289 118 W C -0.420 176.161 176.519 0.104 0.000 1.215 118 W CA 2.823 60.298 57.345 0.216 0.000 1.236 118 W CB -1.390 28.138 29.460 0.114 0.000 1.130 118 W HN -0.227 8.376 8.180 0.706 0.000 0.541 119 A N -1.390 120.825 122.820 -1.008 0.000 2.178 119 A HA -0.059 nan 4.320 nan 0.000 0.211 119 A C 1.283 178.626 177.584 -0.402 0.000 1.157 119 A CA 1.722 53.168 52.037 -0.985 0.000 0.780 119 A CB -0.258 18.050 19.000 -1.153 0.000 0.828 119 A HN 0.044 7.597 8.150 -0.946 0.029 0.476 120 M N -3.946 115.523 119.600 -0.217 0.000 2.800 120 M HA 0.083 nan 4.480 nan 0.000 0.257 120 M C 0.601 176.894 176.300 -0.012 0.000 1.309 120 M CA 0.950 56.178 55.300 -0.119 0.000 1.202 120 M CB 1.288 33.809 32.600 -0.131 0.000 1.273 120 M HN -0.638 7.502 8.290 -0.186 0.038 0.528 121 H N 2.176 121.194 119.070 -0.087 0.000 2.914 121 H HA -0.035 nan 4.556 nan 0.000 0.264 121 H C -1.874 173.523 175.328 0.114 0.000 1.433 121 H CA -0.399 55.579 56.048 -0.118 0.000 1.342 121 H CB -0.098 29.554 29.762 -0.184 0.000 1.582 121 H HN 0.065 8.423 8.280 0.130 0.000 0.525 122 K N 3.437 124.034 120.400 0.328 0.000 2.533 122 K HA 0.728 nan 4.320 nan 0.000 0.284 122 K C -2.154 174.546 176.600 0.167 0.000 1.025 122 K CA -1.949 54.535 56.287 0.329 0.000 0.900 122 K CB 4.046 36.637 32.500 0.152 0.000 1.519 122 K HN -0.466 7.954 8.250 0.284 0.000 0.432 123 G N -2.247 106.363 108.800 -0.317 0.000 2.489 123 G HA2 0.271 nan 3.960 nan 0.000 0.305 123 G HA3 0.271 nan 3.960 nan 0.000 0.305 123 G C -2.676 171.684 174.900 -0.900 0.000 1.311 123 G CA 0.742 45.421 45.100 -0.703 0.000 0.813 123 G HN 0.261 8.357 8.290 -0.323 0.000 0.480 124 T N 1.090 115.269 114.554 -0.624 0.000 2.861 124 T HA 0.800 nan 4.350 nan 0.000 0.287 124 T C -2.128 172.591 174.700 0.032 0.000 1.003 124 T CA -0.253 61.699 62.100 -0.246 0.000 0.977 124 T CB 2.545 71.353 68.868 -0.100 0.000 0.996 124 T HN 0.136 8.009 8.240 -0.443 0.101 0.448 125 L N 3.907 125.255 121.223 0.209 0.000 2.354 125 L HA 0.926 nan 4.340 nan 0.000 0.269 125 L C -2.672 174.337 176.870 0.231 0.000 1.005 125 L CA -1.475 53.550 54.840 0.310 0.000 0.819 125 L CB 3.157 45.480 42.059 0.440 0.000 1.311 125 L HN 0.876 9.213 8.230 0.177 0.000 0.423 126 K N 1.377 121.874 120.400 0.163 0.000 2.508 126 K HA 0.594 nan 4.320 nan 0.000 0.260 126 K C -2.007 174.643 176.600 0.082 0.000 0.949 126 K CA -1.582 54.794 56.287 0.149 0.000 0.834 126 K CB 4.432 36.985 32.500 0.088 0.000 1.365 126 K HN 0.385 8.710 8.250 0.126 0.000 0.437 127 L N 1.011 122.291 121.223 0.096 0.000 2.417 127 L HA 0.308 nan 4.340 nan 0.000 0.268 127 L C 0.031 176.920 176.870 0.032 0.000 1.158 127 L CA -0.829 54.036 54.840 0.043 0.000 0.819 127 L CB 0.897 43.001 42.059 0.076 0.000 1.112 127 L HN 0.494 8.814 8.230 0.150 0.000 0.458 128 S N 4.447 120.155 115.700 0.013 0.000 3.129 128 S HA -0.337 nan 4.470 nan 0.000 0.371 128 S C -1.587 173.027 174.600 0.024 0.000 1.196 128 S CA 2.666 60.877 58.200 0.018 0.000 0.989 128 S CB 0.067 63.278 63.200 0.018 0.000 0.695 128 S HN 0.314 8.623 8.310 -0.001 0.000 0.499 129 N N 0.000 118.714 118.700 0.024 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 0.021 0.000 1.341 129 N HN 0.000 8.394 8.380 0.024 0.000 0.667