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 1mc9_1_A DATA FIRST_RESID 4 DATA SEQUENCE DGGQIKGVGS GRcLDVPDAS TSDGTQLQLW DcHSGTNQQW AATDAGELRV DATA SEQUENCE YGDKcLDAAG TSNGSKVQIY ScWGGDNQKW RLNSDGSVVG VQSGLCLDAV DATA SEQUENCE GNGTANGTLI QLYTCSNGSN QRWTRT 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.302 176.300 0.003 0.000 2.045 4 D CA 0.000 54.004 54.000 0.006 0.000 0.868 4 D CB 0.000 40.807 40.800 0.011 0.000 0.688 5 G N 1.195 109.998 108.800 0.005 0.000 2.603 5 G HA2 0.374 4.331 3.960 -0.004 0.000 0.245 5 G HA3 0.374 4.331 3.960 -0.004 0.000 0.245 5 G C 0.545 175.464 174.900 0.031 0.000 1.195 5 G CA 1.250 46.352 45.100 0.002 0.000 0.953 5 G HN 1.677 nan 8.290 nan 0.000 0.566 6 G N -1.484 107.336 108.800 0.033 0.000 2.697 6 G HA2 0.496 4.454 3.960 -0.004 0.000 0.684 6 G HA3 0.496 4.454 3.960 -0.004 0.000 0.684 6 G C -0.469 174.495 174.900 0.107 0.000 1.274 6 G CA 0.562 45.697 45.100 0.059 0.000 0.806 6 G HN 1.142 nan 8.290 nan 0.000 0.644 7 Q N -0.128 119.733 119.800 0.102 0.000 2.382 7 Q HA 0.571 4.909 4.340 -0.004 0.000 0.229 7 Q C 0.297 176.387 176.000 0.150 0.000 1.006 7 Q CA -0.301 55.594 55.803 0.154 0.000 0.916 7 Q CB 1.146 29.945 28.738 0.101 0.000 1.235 7 Q HN 0.449 nan 8.270 nan 0.000 0.512 8 I N 2.497 123.157 120.570 0.151 0.000 2.464 8 I HA 0.184 4.352 4.170 -0.004 0.000 0.277 8 I C -0.497 175.734 176.117 0.189 0.000 1.040 8 I CA -0.475 60.857 61.300 0.054 0.000 1.153 8 I CB 0.882 38.716 38.000 -0.277 0.000 1.274 8 I HN 0.606 nan 8.210 nan 0.000 0.469 9 K N 4.155 124.686 120.400 0.219 0.000 2.185 9 K HA 0.714 5.032 4.320 -0.004 0.000 0.269 9 K C 0.230 176.938 176.600 0.181 0.000 0.987 9 K CA -0.578 55.832 56.287 0.204 0.000 0.865 9 K CB 1.867 34.425 32.500 0.098 0.000 1.090 9 K HN 0.510 nan 8.250 nan 0.000 0.450 10 G N 2.167 110.996 108.800 0.049 0.000 2.361 10 G HA2 0.143 4.101 3.960 -0.004 0.000 0.260 10 G HA3 0.143 4.101 3.960 -0.004 0.000 0.260 10 G C 0.774 175.481 174.900 -0.322 0.000 1.261 10 G CA -0.847 43.964 45.100 -0.481 0.000 0.897 10 G HN 0.484 nan 8.290 nan 0.000 0.499 11 V N 3.701 123.387 119.914 -0.380 0.000 2.307 11 V HA -0.119 3.999 4.120 -0.004 0.000 0.245 11 V C 2.983 178.954 176.094 -0.205 0.000 1.045 11 V CA 2.483 64.646 62.300 -0.229 0.000 1.024 11 V CB -0.917 30.782 31.823 -0.207 0.000 0.651 11 V HN 0.786 nan 8.190 nan 0.000 0.449 12 G N -0.033 108.611 108.800 -0.260 0.000 2.408 12 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.217 12 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.217 12 G C 1.787 176.591 174.900 -0.159 0.000 1.150 12 G CA 1.338 46.322 45.100 -0.194 0.000 0.776 12 G HN 0.651 nan 8.290 nan 0.000 0.542 13 S N -0.952 114.641 115.700 -0.179 0.000 2.492 13 S HA 0.343 4.811 4.470 -0.004 0.000 0.218 13 S C 1.993 176.534 174.600 -0.099 0.000 1.016 13 S CA 1.082 59.205 58.200 -0.130 0.000 0.916 13 S CB -0.017 63.108 63.200 -0.125 0.000 0.791 13 S HN 1.462 nan 8.310 nan 0.000 0.513 14 G N 1.671 110.412 108.800 -0.098 0.000 2.187 14 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.261 14 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.261 14 G C 0.098 174.980 174.900 -0.030 0.000 1.000 14 G CA 0.525 45.589 45.100 -0.059 0.000 0.718 14 G HN 0.610 nan 8.290 nan 0.000 0.519 15 R N -1.332 119.153 120.500 -0.026 0.000 2.732 15 R HA 0.620 4.958 4.340 -0.004 0.000 0.278 15 R C -0.007 176.350 176.300 0.095 0.000 0.976 15 R CA -0.568 55.543 56.100 0.019 0.000 0.963 15 R CB 1.349 31.642 30.300 -0.012 0.000 1.150 15 R HN 0.195 nan 8.270 nan 0.000 0.478 16 c N 1.837 120.515 118.600 0.130 0.000 2.398 16 c HA 0.283 4.851 4.570 -0.004 0.000 0.364 16 c C 0.039 174.259 174.090 0.216 0.000 1.219 16 c CA -0.707 55.726 56.329 0.172 0.000 2.312 16 c CB 0.523 43.102 42.510 0.116 0.000 2.428 16 c HN 0.615 nan 8.230 nan 0.000 0.564 17 L N 4.027 125.368 121.223 0.197 0.000 2.500 17 L HA 0.243 4.581 4.340 -0.004 0.000 0.272 17 L C 0.012 177.055 176.870 0.290 0.000 1.149 17 L CA 1.202 56.100 54.840 0.097 0.000 0.897 17 L CB -0.299 41.559 42.059 -0.335 0.000 1.178 17 L HN 0.671 nan 8.230 nan 0.000 0.473 18 D N 4.258 124.806 120.400 0.248 0.000 2.787 18 D HA 0.218 4.856 4.640 -0.004 0.000 0.246 18 D C -1.222 175.190 176.300 0.186 0.000 1.150 18 D CA -0.473 53.654 54.000 0.210 0.000 0.864 18 D CB 2.244 43.164 40.800 0.201 0.000 1.481 18 D HN 0.270 nan 8.370 nan 0.000 0.509 19 V N 5.019 125.012 119.914 0.132 0.000 2.427 19 V HA 0.222 4.340 4.120 -0.004 0.000 0.268 19 V C -1.988 174.141 176.094 0.058 0.000 1.046 19 V CA -1.356 61.012 62.300 0.113 0.000 0.970 19 V CB 0.753 32.627 31.823 0.086 0.000 1.001 19 V HN 0.476 nan 8.190 nan 0.000 0.476 20 P HA 0.016 nan 4.420 nan 0.000 0.258 20 P C 0.211 177.484 177.300 -0.045 0.000 1.172 20 P CA 0.659 63.740 63.100 -0.033 0.000 0.762 20 P CB 0.090 31.794 31.700 0.007 0.000 0.764 21 D N 2.888 123.220 120.400 -0.113 0.000 3.012 21 D HA -0.266 4.372 4.640 -0.004 0.000 0.222 21 D C 0.557 176.828 176.300 -0.048 0.000 1.167 21 D CA 1.471 55.414 54.000 -0.095 0.000 0.854 21 D CB -1.740 39.013 40.800 -0.078 0.000 1.107 21 D HN 0.643 nan 8.370 nan 0.000 0.421 22 A N -0.936 121.887 122.820 0.004 0.000 2.799 22 A HA -0.281 4.037 4.320 -0.004 0.000 0.287 22 A C 0.902 178.479 177.584 -0.012 0.000 1.484 22 A CA 1.611 53.691 52.037 0.072 0.000 0.813 22 A CB -1.827 17.188 19.000 0.025 0.000 1.009 22 A HN 0.803 nan 8.150 nan 0.000 0.545 23 S N -0.639 115.068 115.700 0.012 0.000 2.579 23 S HA 0.419 4.887 4.470 -0.004 0.000 0.275 23 S C 1.515 176.094 174.600 -0.036 0.000 1.345 23 S CA 0.783 58.962 58.200 -0.035 0.000 1.031 23 S CB 0.540 63.738 63.200 -0.002 0.000 0.892 23 S HN 1.503 nan 8.310 nan 0.000 0.529 24 T N 0.547 115.023 114.554 -0.130 0.000 3.092 24 T HA 0.273 4.621 4.350 -0.004 0.000 0.258 24 T C 0.246 174.919 174.700 -0.045 0.000 1.031 24 T CA -0.432 61.604 62.100 -0.107 0.000 0.925 24 T CB -0.050 68.667 68.868 -0.251 0.000 1.036 24 T HN 0.340 nan 8.240 nan 0.000 0.544 25 S N 3.092 118.766 115.700 -0.044 0.000 2.488 25 S HA 0.202 4.670 4.470 -0.004 0.000 0.278 25 S C -0.068 174.478 174.600 -0.089 0.000 1.259 25 S CA -0.518 57.642 58.200 -0.066 0.000 1.061 25 S CB 0.138 63.311 63.200 -0.045 0.000 0.910 25 S HN 0.391 nan 8.310 nan 0.000 0.491 26 D N 1.906 122.175 120.400 -0.219 0.000 2.648 26 D HA 0.236 4.874 4.640 -0.004 0.000 0.229 26 D C 1.370 177.567 176.300 -0.172 0.000 1.119 26 D CA 1.847 55.566 54.000 -0.469 0.000 0.850 26 D CB 0.253 40.546 40.800 -0.845 0.000 1.169 26 D HN 0.857 nan 8.370 nan 0.000 0.489 27 G N 1.931 110.749 108.800 0.030 0.000 2.195 27 G HA2 -0.288 3.669 3.960 -0.004 0.000 0.246 27 G HA3 -0.288 3.669 3.960 -0.004 0.000 0.246 27 G C 0.582 175.561 174.900 0.132 0.000 0.984 27 G CA 0.326 45.537 45.100 0.184 0.000 0.633 27 G HN 0.609 nan 8.290 nan 0.000 0.525 28 T N 1.651 116.263 114.554 0.095 0.000 2.829 28 T HA 0.365 4.713 4.350 -0.004 0.000 0.293 28 T C 0.487 175.256 174.700 0.116 0.000 0.970 28 T CA 0.618 62.772 62.100 0.091 0.000 1.168 28 T CB 1.270 70.184 68.868 0.078 0.000 0.911 28 T HN 0.564 nan 8.240 nan 0.000 0.535 29 Q N 3.179 123.041 119.800 0.104 0.000 2.332 29 Q HA 0.310 4.648 4.340 -0.004 0.000 0.263 29 Q C -0.428 175.633 176.000 0.101 0.000 0.979 29 Q CA -0.594 55.271 55.803 0.104 0.000 0.885 29 Q CB 0.448 29.243 28.738 0.094 0.000 1.218 29 Q HN 0.551 nan 8.270 nan 0.000 0.405 30 L N 3.379 124.654 121.223 0.087 0.000 2.452 30 L HA 0.119 4.457 4.340 -0.004 0.000 0.267 30 L C 0.214 177.140 176.870 0.094 0.000 1.188 30 L CA 0.548 55.436 54.840 0.079 0.000 0.821 30 L CB 0.723 42.777 42.059 -0.008 0.000 1.102 30 L HN 0.729 nan 8.230 nan 0.000 0.470 31 Q N 1.750 121.629 119.800 0.131 0.000 2.544 31 Q HA 0.634 4.972 4.340 -0.004 0.000 0.291 31 Q C -1.493 174.636 176.000 0.215 0.000 1.068 31 Q CA -1.039 54.872 55.803 0.180 0.000 0.785 31 Q CB 1.628 30.512 28.738 0.243 0.000 1.481 31 Q HN 0.403 nan 8.270 nan 0.000 0.430 32 L N 1.031 122.389 121.223 0.226 0.000 2.350 32 L HA 0.538 4.876 4.340 -0.004 0.000 0.275 32 L C -0.622 176.438 176.870 0.317 0.000 1.099 32 L CA -0.473 54.500 54.840 0.222 0.000 0.808 32 L CB 0.773 42.905 42.059 0.121 0.000 1.149 32 L HN 0.542 nan 8.230 nan 0.000 0.442 33 W N 2.158 123.494 121.300 0.060 0.000 3.296 33 W HA 0.181 4.840 4.660 -0.002 0.000 0.314 33 W C -1.021 175.518 176.519 0.034 0.000 1.238 33 W CA -0.734 56.641 57.345 0.050 0.000 1.193 33 W CB 2.148 31.645 29.460 0.061 0.000 1.383 33 W HN 0.457 nan 8.180 nan 0.000 0.545 34 D N 2.280 122.644 120.400 -0.059 0.000 2.658 34 D HA -0.050 4.588 4.640 -0.004 0.000 0.230 34 D C 0.435 176.856 176.300 0.202 0.000 1.118 34 D CA 1.051 55.092 54.000 0.069 0.000 0.848 34 D CB 0.555 41.389 40.800 0.056 0.000 1.160 34 D HN 0.130 nan 8.370 nan 0.000 0.497 35 c N 4.425 123.088 118.600 0.106 0.000 2.653 35 c HA 0.236 4.804 4.570 -0.004 0.000 0.421 35 c C 0.782 174.941 174.090 0.116 0.000 1.334 35 c CA -0.200 56.163 56.329 0.056 0.000 1.885 35 c CB -0.916 41.626 42.510 0.055 0.000 2.645 35 c HN 0.689 nan 8.230 nan 0.000 0.601 36 H N -0.353 118.786 119.070 0.115 0.000 2.933 36 H HA 0.322 4.876 4.556 -0.004 0.000 0.310 36 H C 0.324 175.686 175.328 0.057 0.000 1.351 36 H CA -0.049 56.049 56.048 0.083 0.000 1.137 36 H CB 0.866 30.684 29.762 0.092 0.000 1.853 36 H HN 0.446 nan 8.280 nan 0.000 0.539 37 S N -0.206 115.671 115.700 0.295 0.000 2.607 37 S HA 0.129 4.596 4.470 -0.004 0.000 0.224 37 S C 1.101 175.797 174.600 0.160 0.000 0.969 37 S CA 0.074 58.371 58.200 0.162 0.000 0.927 37 S CB -0.612 62.650 63.200 0.102 0.000 0.772 37 S HN 0.785 nan 8.310 nan 0.000 0.533 38 G N 1.476 110.468 108.800 0.319 0.000 2.667 38 G HA2 0.334 4.292 3.960 -0.004 0.000 0.250 38 G HA3 0.334 4.292 3.960 -0.004 0.000 0.250 38 G C 0.981 175.919 174.900 0.063 0.000 1.212 38 G CA 0.090 45.309 45.100 0.198 0.000 0.874 38 G HN 0.396 nan 8.290 nan 0.000 0.561 39 T N -1.354 113.226 114.554 0.043 0.000 2.995 39 T HA -0.155 4.193 4.350 -0.004 0.000 0.269 39 T C 1.728 176.337 174.700 -0.152 0.000 1.091 39 T CA 1.222 63.309 62.100 -0.022 0.000 1.128 39 T CB -0.203 68.714 68.868 0.081 0.000 0.891 39 T HN 0.587 nan 8.240 nan 0.000 0.492 40 N N 1.228 119.902 118.700 -0.043 0.000 2.521 40 N HA -0.049 4.689 4.740 -0.004 0.000 0.188 40 N C 1.164 176.514 175.510 -0.267 0.000 1.146 40 N CA 0.285 53.237 53.050 -0.163 0.000 0.893 40 N CB -0.220 38.304 38.487 0.060 0.000 0.975 40 N HN 0.576 nan 8.380 nan 0.000 0.451 41 Q N -0.724 118.925 119.800 -0.251 0.000 2.149 41 Q HA 0.198 4.536 4.340 -0.004 0.000 0.221 41 Q C -0.485 175.387 176.000 -0.214 0.000 0.807 41 Q CA -0.227 55.484 55.803 -0.152 0.000 1.000 41 Q CB 0.845 29.510 28.738 -0.123 0.000 1.157 41 Q HN 0.247 nan 8.270 nan 0.000 0.487 42 Q N 0.043 119.576 119.800 -0.445 0.000 2.303 42 Q HA 0.195 4.532 4.340 -0.004 0.000 0.257 42 Q C -1.274 174.351 176.000 -0.626 0.000 0.941 42 Q CA 0.272 55.867 55.803 -0.346 0.000 0.931 42 Q CB 0.730 29.331 28.738 -0.228 0.000 1.215 42 Q HN 0.136 nan 8.270 nan 0.000 0.437 43 W N 1.120 122.346 121.300 -0.122 0.000 2.600 43 W HA 0.624 5.282 4.660 -0.003 0.000 0.325 43 W C -0.326 176.136 176.519 -0.095 0.000 1.034 43 W CA -0.775 56.487 57.345 -0.138 0.000 1.226 43 W CB 1.566 30.923 29.460 -0.171 0.000 1.379 43 W HN 0.560 nan 8.180 nan 0.000 0.466 44 A N 2.556 125.442 122.820 0.111 0.000 2.271 44 A HA 0.834 5.152 4.320 -0.004 0.000 0.317 44 A C -0.165 177.468 177.584 0.081 0.000 1.245 44 A CA -0.693 51.384 52.037 0.068 0.000 0.857 44 A CB 0.321 19.334 19.000 0.023 0.000 1.175 44 A HN 0.743 nan 8.150 nan 0.000 0.512 45 A N 2.661 125.519 122.820 0.063 0.000 2.401 45 A HA 0.631 4.948 4.320 -0.004 0.000 0.259 45 A C 0.785 178.396 177.584 0.045 0.000 1.103 45 A CA 0.484 52.553 52.037 0.053 0.000 0.789 45 A CB -0.091 18.932 19.000 0.038 0.000 1.035 45 A HN 1.518 nan 8.150 nan 0.000 0.491 46 T N -1.095 113.487 114.554 0.046 0.000 2.942 46 T HA 0.438 4.786 4.350 -0.004 0.000 0.289 46 T C 0.116 174.832 174.700 0.026 0.000 1.044 46 T CA -0.531 61.590 62.100 0.034 0.000 1.023 46 T CB 1.288 70.177 68.868 0.034 0.000 1.123 46 T HN 0.421 nan 8.240 nan 0.000 0.512 47 D N 0.831 121.241 120.400 0.018 0.000 2.218 47 D HA -0.000 4.638 4.640 -0.004 0.000 0.204 47 D C 2.037 178.339 176.300 0.004 0.000 0.976 47 D CA 1.367 55.373 54.000 0.011 0.000 0.853 47 D CB -0.459 40.346 40.800 0.008 0.000 0.939 47 D HN 0.769 nan 8.370 nan 0.000 0.481 48 A N -0.287 122.535 122.820 0.002 0.000 2.235 48 A HA 0.351 4.669 4.320 -0.004 0.000 0.208 48 A C 1.788 179.361 177.584 -0.019 0.000 1.172 48 A CA 1.158 53.187 52.037 -0.014 0.000 0.786 48 A CB -0.247 18.742 19.000 -0.018 0.000 0.804 48 A HN 0.262 nan 8.150 nan 0.000 0.479 49 G N -0.851 107.953 108.800 0.007 0.000 2.157 49 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.239 49 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.239 49 G C -0.097 174.855 174.900 0.086 0.000 0.982 49 G CA 0.270 45.383 45.100 0.023 0.000 0.650 49 G HN 0.624 nan 8.290 nan 0.000 0.527 50 E N -0.642 119.609 120.200 0.085 0.000 2.345 50 E HA 0.662 5.009 4.350 -0.004 0.000 0.259 50 E C 0.156 176.848 176.600 0.153 0.000 1.117 50 E CA -0.428 56.062 56.400 0.150 0.000 0.913 50 E CB 1.067 30.822 29.700 0.092 0.000 1.057 50 E HN 0.227 nan 8.360 nan 0.000 0.432 51 L N 2.215 123.533 121.223 0.158 0.000 2.353 51 L HA 0.385 4.723 4.340 -0.004 0.000 0.270 51 L C -0.225 176.806 176.870 0.270 0.000 1.003 51 L CA -0.339 54.566 54.840 0.108 0.000 0.862 51 L CB 0.893 42.838 42.059 -0.190 0.000 1.221 51 L HN 0.280 nan 8.230 nan 0.000 0.430 52 R N 1.866 122.492 120.500 0.210 0.000 2.428 52 R HA 0.690 5.028 4.340 -0.004 0.000 0.294 52 R C -0.954 175.307 176.300 -0.066 0.000 1.000 52 R CA -0.600 55.568 56.100 0.113 0.000 0.960 52 R CB 2.773 33.105 30.300 0.053 0.000 1.076 52 R HN 0.268 nan 8.270 nan 0.000 0.475 53 V N 4.093 123.831 119.914 -0.293 0.000 2.789 53 V HA 0.251 4.368 4.120 -0.004 0.000 0.311 53 V C -0.707 175.080 176.094 -0.510 0.000 1.073 53 V CA -0.402 61.433 62.300 -0.775 0.000 0.921 53 V CB 1.050 31.933 31.823 -1.567 0.000 1.009 53 V HN 0.987 nan 8.190 nan 0.000 0.426 54 Y N 4.669 124.835 120.300 -0.223 0.000 4.881 54 Y HA -0.291 4.258 4.550 -0.002 0.000 0.241 54 Y C 1.679 177.530 175.900 -0.081 0.000 0.985 54 Y CA 0.867 58.886 58.100 -0.136 0.000 1.976 54 Y CB -1.743 36.646 38.460 -0.118 0.000 1.528 54 Y HN 1.495 nan 8.280 nan 0.000 0.581 55 G N 0.333 109.156 108.800 0.037 0.000 2.956 55 G HA2 -0.377 3.581 3.960 -0.004 0.000 0.210 55 G HA3 -0.377 3.581 3.960 -0.004 0.000 0.210 55 G C 0.605 175.536 174.900 0.052 0.000 1.316 55 G CA 0.550 45.673 45.100 0.037 0.000 0.819 55 G HN 0.644 nan 8.290 nan 0.000 0.544 56 D N 0.455 120.904 120.400 0.083 0.000 2.407 56 D HA 0.197 4.835 4.640 -0.004 0.000 0.208 56 D C 0.571 176.942 176.300 0.119 0.000 1.083 56 D CA 0.278 54.333 54.000 0.091 0.000 0.844 56 D CB 0.329 41.178 40.800 0.082 0.000 0.967 56 D HN 0.334 nan 8.370 nan 0.000 0.506 57 K N 0.428 120.905 120.400 0.129 0.000 2.123 57 K HA 0.445 4.763 4.320 -0.004 0.000 0.259 57 K C -0.716 175.970 176.600 0.143 0.000 0.960 57 K CA -0.491 55.890 56.287 0.155 0.000 0.872 57 K CB 2.257 34.880 32.500 0.204 0.000 1.079 57 K HN 0.037 nan 8.250 nan 0.000 0.440 58 c N 1.995 120.722 118.600 0.211 0.000 2.507 58 c HA 0.350 4.917 4.570 -0.004 0.000 0.319 58 c C -0.179 174.086 174.090 0.292 0.000 1.208 58 c CA -0.972 55.498 56.329 0.236 0.000 1.619 58 c CB 1.102 43.729 42.510 0.195 0.000 2.230 58 c HN 0.762 nan 8.230 nan 0.000 0.492 59 L N 3.989 125.377 121.223 0.275 0.000 2.513 59 L HA 0.315 4.652 4.340 -0.004 0.000 0.272 59 L C -0.106 176.990 176.870 0.377 0.000 1.187 59 L CA 1.464 56.373 54.840 0.114 0.000 0.895 59 L CB 0.042 41.827 42.059 -0.457 0.000 1.147 59 L HN 0.683 nan 8.230 nan 0.000 0.483 60 D N 4.549 125.165 120.400 0.360 0.000 2.936 60 D HA 0.449 5.086 4.640 -0.004 0.000 0.238 60 D C -1.335 175.164 176.300 0.332 0.000 1.248 60 D CA -0.392 53.822 54.000 0.358 0.000 0.903 60 D CB 1.992 42.975 40.800 0.304 0.000 1.544 60 D HN 0.712 nan 8.370 nan 0.000 0.543 61 A N 2.460 125.443 122.820 0.271 0.000 2.320 61 A HA 0.626 4.944 4.320 -0.004 0.000 0.287 61 A C 0.287 177.925 177.584 0.088 0.000 1.181 61 A CA -0.270 51.875 52.037 0.180 0.000 0.831 61 A CB 0.765 19.796 19.000 0.051 0.000 1.102 61 A HN 0.580 nan 8.150 nan 0.000 0.513 62 A N 2.973 125.852 122.820 0.097 0.000 3.078 62 A HA 0.612 4.930 4.320 -0.004 0.000 0.279 62 A C 0.930 178.542 177.584 0.047 0.000 1.594 62 A CA 0.507 52.582 52.037 0.064 0.000 1.301 62 A CB -1.217 17.834 19.000 0.085 0.000 1.162 62 A HN 2.676 nan 8.150 nan 0.000 0.585 63 G N -0.240 108.575 108.800 0.025 0.000 2.384 63 G HA2 0.199 4.156 3.960 -0.004 0.000 0.668 63 G HA3 0.199 4.156 3.960 -0.004 0.000 0.668 63 G C 0.231 175.130 174.900 -0.002 0.000 1.280 63 G CA 0.296 45.404 45.100 0.013 0.000 0.992 63 G HN 1.383 nan 8.290 nan 0.000 0.512 64 T N -2.704 111.845 114.554 -0.009 0.000 3.091 64 T HA 0.605 4.953 4.350 -0.004 0.000 0.277 64 T C 0.782 175.472 174.700 -0.017 0.000 0.996 64 T CA 1.062 63.147 62.100 -0.025 0.000 0.897 64 T CB 0.384 69.230 68.868 -0.037 0.000 1.109 64 T HN 0.888 nan 8.240 nan 0.000 0.534 65 S N 2.299 117.998 115.700 -0.002 0.000 2.654 65 S HA 0.480 4.948 4.470 -0.004 0.000 0.283 65 S C 0.086 174.688 174.600 0.004 0.000 1.180 65 S CA -0.739 57.457 58.200 -0.007 0.000 1.021 65 S CB 0.618 63.820 63.200 0.003 0.000 1.018 65 S HN 0.359 nan 8.310 nan 0.000 0.532 66 N N 1.138 119.818 118.700 -0.033 0.000 2.412 66 N HA 0.193 4.931 4.740 -0.004 0.000 0.258 66 N C 1.152 176.715 175.510 0.089 0.000 1.236 66 N CA 1.466 54.493 53.050 -0.038 0.000 0.882 66 N CB 0.450 38.822 38.487 -0.191 0.000 1.066 66 N HN 0.970 nan 8.380 nan 0.000 0.465 67 G N 0.962 109.885 108.800 0.205 0.000 2.179 67 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.260 67 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.260 67 G C 0.110 175.087 174.900 0.129 0.000 0.977 67 G CA 0.311 45.526 45.100 0.191 0.000 0.641 67 G HN 0.585 nan 8.290 nan 0.000 0.533 68 S N 0.498 116.266 115.700 0.112 0.000 2.549 68 S HA 0.323 4.791 4.470 -0.004 0.000 0.286 68 S C 0.741 175.407 174.600 0.111 0.000 1.314 68 S CA 0.342 58.599 58.200 0.095 0.000 1.062 68 S CB 1.150 64.397 63.200 0.078 0.000 0.865 68 S HN 0.674 nan 8.310 nan 0.000 0.498 69 K N 2.620 123.082 120.400 0.103 0.000 2.448 69 K HA 0.155 4.473 4.320 -0.004 0.000 0.278 69 K C -0.936 175.740 176.600 0.126 0.000 1.009 69 K CA -0.223 56.129 56.287 0.108 0.000 0.995 69 K CB 0.326 32.889 32.500 0.105 0.000 0.917 69 K HN 0.321 nan 8.250 nan 0.000 0.481 70 V N 5.519 125.501 119.914 0.114 0.000 2.394 70 V HA 0.233 4.351 4.120 -0.004 0.000 0.282 70 V C -0.159 175.994 176.094 0.098 0.000 1.031 70 V CA -0.431 61.935 62.300 0.111 0.000 0.881 70 V CB 1.046 32.885 31.823 0.027 0.000 0.982 70 V HN 0.976 nan 8.190 nan 0.000 0.451 71 Q N 4.854 124.742 119.800 0.146 0.000 2.605 71 Q HA 0.736 5.074 4.340 -0.004 0.000 0.296 71 Q C -0.903 175.229 176.000 0.220 0.000 1.056 71 Q CA -1.032 54.879 55.803 0.180 0.000 0.778 71 Q CB 2.724 31.600 28.738 0.230 0.000 1.497 71 Q HN 0.695 nan 8.270 nan 0.000 0.443 72 I N -1.761 118.948 120.570 0.232 0.000 2.612 72 I HA 0.677 4.845 4.170 -0.004 0.000 0.295 72 I C -1.198 175.103 176.117 0.308 0.000 1.011 72 I CA -0.778 60.678 61.300 0.260 0.000 1.326 72 I CB 0.834 38.964 38.000 0.217 0.000 1.427 72 I HN 0.690 nan 8.210 nan 0.000 0.537 73 Y N 1.773 122.186 120.300 0.188 0.000 2.558 73 Y HA 0.308 4.857 4.550 -0.003 0.000 0.333 73 Y C -0.134 175.891 175.900 0.207 0.000 1.125 73 Y CA -0.658 57.560 58.100 0.196 0.000 1.039 73 Y CB 2.240 40.844 38.460 0.240 0.000 1.331 73 Y HN 0.731 nan 8.280 nan 0.000 0.456 74 S N 1.992 117.851 115.700 0.264 0.000 2.593 74 S HA -0.012 4.456 4.470 -0.004 0.000 0.300 74 S C -0.362 174.490 174.600 0.421 0.000 1.267 74 S CA -0.079 58.291 58.200 0.283 0.000 1.065 74 S CB -0.315 63.015 63.200 0.218 0.000 0.807 74 S HN 0.583 nan 8.310 nan 0.000 0.499 75 c N 5.599 124.367 118.600 0.280 0.000 2.648 75 c HA 0.174 4.742 4.570 -0.004 0.000 0.419 75 c C 1.537 175.808 174.090 0.302 0.000 1.352 75 c CA -0.402 56.059 56.329 0.219 0.000 1.816 75 c CB -0.969 41.619 42.510 0.129 0.000 2.598 75 c HN 1.080 nan 8.230 nan 0.000 0.598 76 W N 1.202 122.557 121.300 0.091 0.000 1.807 76 W HA 0.381 5.039 4.660 -0.003 0.000 0.251 76 W C 0.690 177.231 176.519 0.037 0.000 0.848 76 W CA 0.194 57.577 57.345 0.063 0.000 1.157 76 W CB -0.628 28.872 29.460 0.067 0.000 0.992 76 W HN 0.908 nan 8.180 nan 0.000 0.506 77 G N 1.332 109.945 108.800 -0.312 0.000 2.179 77 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.220 77 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.220 77 G C 0.591 175.103 174.900 -0.646 0.000 0.990 77 G CA -0.237 44.677 45.100 -0.310 0.000 0.646 77 G HN 0.624 nan 8.290 nan 0.000 0.517 78 G N -0.145 107.720 108.800 -1.558 0.000 2.491 78 G HA2 0.421 4.379 3.960 -0.004 0.000 0.242 78 G HA3 0.421 4.379 3.960 -0.004 0.000 0.242 78 G C 0.590 175.073 174.900 -0.694 0.000 1.266 78 G CA 0.471 44.660 45.100 -1.518 0.000 0.844 78 G HN 0.058 nan 8.290 nan 0.000 0.571 79 D N 0.287 120.437 120.400 -0.418 0.000 2.269 79 D HA -0.128 4.510 4.640 -0.004 0.000 0.208 79 D C 2.174 178.247 176.300 -0.380 0.000 0.963 79 D CA 0.796 54.604 54.000 -0.320 0.000 0.864 79 D CB 0.120 40.792 40.800 -0.213 0.000 0.936 79 D HN 0.603 nan 8.370 nan 0.000 0.505 80 N N 0.507 118.998 118.700 -0.347 0.000 2.571 80 N HA -0.136 4.602 4.740 -0.004 0.000 0.189 80 N C 0.818 176.103 175.510 -0.375 0.000 1.154 80 N CA 0.376 53.220 53.050 -0.343 0.000 0.907 80 N CB -0.103 38.289 38.487 -0.157 0.000 0.977 80 N HN 0.275 nan 8.380 nan 0.000 0.449 81 Q N -0.180 119.388 119.800 -0.387 0.000 2.179 81 Q HA 0.232 4.570 4.340 -0.004 0.000 0.213 81 Q C -0.476 175.388 176.000 -0.226 0.000 0.833 81 Q CA -0.028 55.663 55.803 -0.187 0.000 0.990 81 Q CB 0.720 29.323 28.738 -0.226 0.000 1.132 81 Q HN 0.317 nan 8.270 nan 0.000 0.493 82 K N 0.297 120.370 120.400 -0.544 0.000 2.221 82 K HA 0.463 4.781 4.320 -0.004 0.000 0.258 82 K C -1.317 174.820 176.600 -0.772 0.000 0.944 82 K CA -0.335 55.699 56.287 -0.422 0.000 0.823 82 K CB 1.328 33.656 32.500 -0.288 0.000 1.113 82 K HN -0.081 nan 8.250 nan 0.000 0.431 83 W N 1.087 122.331 121.300 -0.094 0.000 3.138 83 W HA 0.400 5.057 4.660 -0.004 0.000 0.331 83 W C -0.483 175.991 176.519 -0.074 0.000 1.166 83 W CA -0.793 56.495 57.345 -0.095 0.000 1.212 83 W CB 1.524 30.905 29.460 -0.131 0.000 1.399 83 W HN 0.352 nan 8.180 nan 0.000 0.514 84 R N 2.463 123.059 120.500 0.159 0.000 2.310 84 R HA 0.629 4.967 4.340 -0.004 0.000 0.324 84 R C -1.454 174.904 176.300 0.098 0.000 0.955 84 R CA -0.712 55.441 56.100 0.088 0.000 0.830 84 R CB 0.714 31.038 30.300 0.040 0.000 1.154 84 R HN 0.622 nan 8.270 nan 0.000 0.458 85 L N 4.240 125.504 121.223 0.069 0.000 2.265 85 L HA 0.316 4.654 4.340 -0.004 0.000 0.288 85 L C 0.174 177.075 176.870 0.051 0.000 1.058 85 L CA -0.101 54.770 54.840 0.050 0.000 0.809 85 L CB 1.121 43.194 42.059 0.023 0.000 1.179 85 L HN 0.664 nan 8.230 nan 0.000 0.429 86 N N -0.160 118.576 118.700 0.060 0.000 2.327 86 N HA 0.121 4.859 4.740 -0.004 0.000 0.257 86 N C 1.045 176.580 175.510 0.043 0.000 1.281 86 N CA 0.541 53.621 53.050 0.050 0.000 0.942 86 N CB 0.898 39.419 38.487 0.056 0.000 1.199 86 N HN 0.603 nan 8.380 nan 0.000 0.532 87 S N -1.264 114.457 115.700 0.034 0.000 2.496 87 S HA -0.020 4.448 4.470 -0.004 0.000 0.224 87 S C 0.936 175.552 174.600 0.028 0.000 0.996 87 S CA 0.688 58.904 58.200 0.028 0.000 0.927 87 S CB 0.060 63.272 63.200 0.021 0.000 0.774 87 S HN 0.600 nan 8.310 nan 0.000 0.524 88 D N 0.860 121.280 120.400 0.032 0.000 2.340 88 D HA 0.312 4.950 4.640 -0.004 0.000 0.217 88 D C 1.254 177.576 176.300 0.038 0.000 1.081 88 D CA 0.670 54.686 54.000 0.028 0.000 0.842 88 D CB -0.130 40.684 40.800 0.022 0.000 0.934 88 D HN 0.525 nan 8.370 nan 0.000 0.511 89 G N -0.291 108.546 108.800 0.061 0.000 2.141 89 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.242 89 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.242 89 G C 0.347 175.352 174.900 0.174 0.000 0.982 89 G CA 0.272 45.432 45.100 0.099 0.000 0.662 89 G HN 0.311 nan 8.290 nan 0.000 0.527 90 S N -0.694 115.092 115.700 0.143 0.000 2.565 90 S HA 0.564 5.032 4.470 -0.004 0.000 0.274 90 S C 0.357 175.064 174.600 0.177 0.000 1.309 90 S CA -0.306 58.008 58.200 0.191 0.000 1.043 90 S CB 2.173 65.450 63.200 0.127 0.000 0.939 90 S HN 0.667 nan 8.310 nan 0.000 0.504 91 V N 4.287 124.313 119.914 0.187 0.000 2.304 91 V HA 0.308 4.426 4.120 -0.004 0.000 0.278 91 V C -0.394 175.826 176.094 0.209 0.000 1.018 91 V CA -0.596 61.754 62.300 0.084 0.000 0.814 91 V CB 1.071 32.757 31.823 -0.228 0.000 1.021 91 V HN 0.675 nan 8.190 nan 0.000 0.440 92 V N 3.462 123.511 119.914 0.225 0.000 2.427 92 V HA 0.629 4.747 4.120 -0.004 0.000 0.286 92 V C 1.001 177.194 176.094 0.166 0.000 1.034 92 V CA -0.502 61.912 62.300 0.190 0.000 0.893 92 V CB 1.620 33.496 31.823 0.087 0.000 0.982 92 V HN 0.840 nan 8.190 nan 0.000 0.452 93 G N 2.674 111.475 108.800 0.003 0.000 2.364 93 G HA2 0.374 4.332 3.960 -0.004 0.000 0.267 93 G HA3 0.374 4.332 3.960 -0.004 0.000 0.267 93 G C 0.828 175.509 174.900 -0.365 0.000 1.233 93 G CA -0.300 44.474 45.100 -0.543 0.000 0.885 93 G HN 0.566 nan 8.290 nan 0.000 0.490 94 V N 2.203 121.856 119.914 -0.434 0.000 2.358 94 V HA -0.215 3.903 4.120 -0.004 0.000 0.246 94 V C 2.823 178.783 176.094 -0.223 0.000 1.047 94 V CA 2.242 64.386 62.300 -0.261 0.000 1.035 94 V CB -0.576 31.099 31.823 -0.247 0.000 0.658 94 V HN 0.860 nan 8.190 nan 0.000 0.452 95 Q N 0.412 120.047 119.800 -0.276 0.000 2.079 95 Q HA -0.186 4.152 4.340 -0.004 0.000 0.200 95 Q C 2.306 178.218 176.000 -0.148 0.000 0.974 95 Q CA 2.143 57.829 55.803 -0.195 0.000 0.840 95 Q CB -0.030 28.587 28.738 -0.203 0.000 0.898 95 Q HN 0.772 nan 8.270 nan 0.000 0.430 96 S N -2.035 113.566 115.700 -0.165 0.000 2.483 96 S HA 0.190 4.658 4.470 -0.004 0.000 0.221 96 S C 1.431 175.984 174.600 -0.078 0.000 1.030 96 S CA 0.513 58.649 58.200 -0.106 0.000 0.925 96 S CB 0.376 63.518 63.200 -0.096 0.000 0.795 96 S HN 0.617 nan 8.310 nan 0.000 0.511 97 G N 1.375 110.124 108.800 -0.085 0.000 2.179 97 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.257 97 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.257 97 G C -0.094 174.795 174.900 -0.019 0.000 1.010 97 G CA 0.783 45.854 45.100 -0.048 0.000 0.736 97 G HN 0.555 nan 8.290 nan 0.000 0.513 98 L N -1.295 119.924 121.223 -0.008 0.000 2.332 98 L HA 0.687 5.025 4.340 -0.004 0.000 0.269 98 L C 0.604 177.542 176.870 0.112 0.000 1.016 98 L CA -1.206 53.658 54.840 0.039 0.000 0.809 98 L CB 1.840 43.919 42.059 0.033 0.000 1.280 98 L HN 0.172 nan 8.230 nan 0.000 0.447 99 C N 1.199 120.595 119.300 0.159 0.000 2.391 99 C HA 0.420 4.878 4.460 -0.004 0.000 0.339 99 C C 0.377 175.516 174.990 0.247 0.000 1.205 99 C CA -0.847 58.298 59.018 0.212 0.000 1.937 99 C CB 1.421 29.278 27.740 0.195 0.000 2.341 99 C HN 0.543 nan 8.230 nan 0.000 0.516 100 L N 3.609 124.964 121.223 0.219 0.000 2.559 100 L HA 0.135 4.473 4.340 -0.004 0.000 0.274 100 L C 0.049 177.117 176.870 0.330 0.000 1.205 100 L CA 1.246 56.152 54.840 0.110 0.000 0.907 100 L CB 0.044 41.930 42.059 -0.288 0.000 1.153 100 L HN 0.699 nan 8.230 nan 0.000 0.490 101 D N 3.856 124.424 120.400 0.279 0.000 2.936 101 D HA 0.329 4.967 4.640 -0.004 0.000 0.238 101 D C -0.892 175.523 176.300 0.191 0.000 1.248 101 D CA -0.466 53.682 54.000 0.246 0.000 0.903 101 D CB 2.114 43.027 40.800 0.188 0.000 1.544 101 D HN 0.498 nan 8.370 nan 0.000 0.543 102 A N 3.643 126.557 122.820 0.157 0.000 2.396 102 A HA 0.385 4.703 4.320 -0.004 0.000 0.279 102 A C 0.482 178.062 177.584 -0.007 0.000 1.165 102 A CA -0.427 51.663 52.037 0.089 0.000 0.824 102 A CB 0.358 19.381 19.000 0.038 0.000 1.100 102 A HN 0.437 nan 8.150 nan 0.000 0.516 103 V N 2.955 122.868 119.914 -0.002 0.000 2.584 103 V HA 0.266 4.384 4.120 -0.004 0.000 0.303 103 V C 1.643 177.692 176.094 -0.075 0.000 1.035 103 V CA 1.796 64.065 62.300 -0.051 0.000 1.172 103 V CB -0.013 31.806 31.823 -0.007 0.000 0.896 103 V HN 1.901 nan 8.190 nan 0.000 0.486 104 G N 4.578 113.299 108.800 -0.132 0.000 2.198 104 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.260 104 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.260 104 G C 0.604 175.445 174.900 -0.098 0.000 1.025 104 G CA 0.640 45.674 45.100 -0.110 0.000 0.769 104 G HN 1.331 nan 8.290 nan 0.000 0.507 105 N N -1.501 117.130 118.700 -0.115 0.000 2.708 105 N HA -0.179 4.559 4.740 -0.004 0.000 0.249 105 N C 0.992 176.454 175.510 -0.081 0.000 1.097 105 N CA 0.893 53.884 53.050 -0.098 0.000 0.710 105 N CB -0.969 37.464 38.487 -0.090 0.000 1.032 105 N HN 1.545 nan 8.380 nan 0.000 0.551 106 G N -0.697 108.063 108.800 -0.067 0.000 2.544 106 G HA2 0.292 4.250 3.960 -0.004 0.000 0.242 106 G HA3 0.292 4.250 3.960 -0.004 0.000 0.242 106 G C 1.023 175.883 174.900 -0.066 0.000 1.247 106 G CA 0.572 45.639 45.100 -0.055 0.000 0.840 106 G HN 0.431 nan 8.290 nan 0.000 0.578 107 T N -2.020 112.491 114.554 -0.071 0.000 2.986 107 T HA 0.544 4.892 4.350 -0.004 0.000 0.264 107 T C 1.041 175.684 174.700 -0.095 0.000 0.964 107 T CA 0.632 62.681 62.100 -0.085 0.000 0.895 107 T CB 0.251 69.065 68.868 -0.090 0.000 1.163 107 T HN 0.871 nan 8.240 nan 0.000 0.517 108 A N 2.164 124.926 122.820 -0.097 0.000 2.332 108 A HA 0.573 4.891 4.320 -0.004 0.000 0.258 108 A C 0.172 177.637 177.584 -0.198 0.000 1.087 108 A CA -0.678 51.273 52.037 -0.144 0.000 0.802 108 A CB -0.066 18.862 19.000 -0.121 0.000 1.042 108 A HN 0.361 nan 8.150 nan 0.000 0.489 109 N N 0.165 118.633 118.700 -0.387 0.000 2.292 109 N HA 0.223 4.961 4.740 -0.004 0.000 0.258 109 N C 1.194 176.520 175.510 -0.307 0.000 1.261 109 N CA 1.859 54.481 53.050 -0.713 0.000 0.845 109 N CB 0.469 37.997 38.487 -1.599 0.000 1.064 109 N HN 1.334 nan 8.380 nan 0.000 0.471 110 G N 0.314 109.157 108.800 0.070 0.000 2.195 110 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.246 110 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.246 110 G C 0.333 175.327 174.900 0.155 0.000 0.984 110 G CA 0.541 45.811 45.100 0.284 0.000 0.633 110 G HN 0.911 nan 8.290 nan 0.000 0.525 111 T N 1.035 115.639 114.554 0.083 0.000 2.888 111 T HA 0.545 4.893 4.350 -0.004 0.000 0.301 111 T C 0.923 175.681 174.700 0.097 0.000 1.001 111 T CA -0.334 61.805 62.100 0.065 0.000 1.147 111 T CB 0.520 69.400 68.868 0.020 0.000 0.931 111 T HN 0.544 nan 8.240 nan 0.000 0.541 112 L N 3.683 124.956 121.223 0.084 0.000 2.466 112 L HA 0.439 4.776 4.340 -0.004 0.000 0.257 112 L C 0.398 177.320 176.870 0.087 0.000 1.189 112 L CA -1.176 53.718 54.840 0.090 0.000 0.813 112 L CB 0.430 42.536 42.059 0.077 0.000 1.118 112 L HN 0.537 nan 8.230 nan 0.000 0.471 113 I N 1.272 121.891 120.570 0.081 0.000 2.441 113 I HA 0.371 4.539 4.170 -0.004 0.000 0.295 113 I C -0.098 176.060 176.117 0.069 0.000 0.994 113 I CA -0.323 61.020 61.300 0.072 0.000 1.144 113 I CB 1.512 39.515 38.000 0.004 0.000 1.314 113 I HN 0.726 nan 8.210 nan 0.000 0.445 114 Q N 5.305 125.160 119.800 0.091 0.000 2.615 114 Q HA 0.701 5.039 4.340 -0.004 0.000 0.298 114 Q C -1.695 174.402 176.000 0.162 0.000 1.023 114 Q CA -1.002 54.874 55.803 0.122 0.000 0.768 114 Q CB 2.395 31.212 28.738 0.130 0.000 1.500 114 Q HN 0.436 nan 8.270 nan 0.000 0.441 115 L N 1.350 122.686 121.223 0.188 0.000 2.350 115 L HA 0.534 4.872 4.340 -0.004 0.000 0.275 115 L C -1.110 175.928 176.870 0.279 0.000 1.099 115 L CA -0.553 54.415 54.840 0.212 0.000 0.808 115 L CB 0.521 42.676 42.059 0.159 0.000 1.149 115 L HN 0.637 nan 8.230 nan 0.000 0.442 116 Y N 0.131 120.482 120.300 0.086 0.000 2.592 116 Y HA 0.163 4.711 4.550 -0.004 0.000 0.334 116 Y C 0.054 175.989 175.900 0.058 0.000 1.136 116 Y CA -0.841 57.298 58.100 0.065 0.000 1.042 116 Y CB 1.753 40.251 38.460 0.063 0.000 1.325 116 Y HN 0.509 nan 8.280 nan 0.000 0.457 117 T N 3.439 117.827 114.554 -0.276 0.000 2.765 117 T HA -0.042 4.306 4.350 -0.004 0.000 0.275 117 T C -0.021 174.718 174.700 0.065 0.000 1.007 117 T CA 0.457 62.479 62.100 -0.131 0.000 1.175 117 T CB -0.836 67.883 68.868 -0.247 0.000 0.993 117 T HN 0.621 nan 8.240 nan 0.000 0.510 118 C N 5.104 124.441 119.300 0.061 0.000 2.634 118 C HA 0.425 4.883 4.460 -0.004 0.000 0.418 118 C C 1.395 176.432 174.990 0.079 0.000 1.373 118 C CA -0.514 58.557 59.018 0.088 0.000 1.756 118 C CB -1.363 26.416 27.740 0.065 0.000 2.589 118 C HN 1.073 nan 8.230 nan 0.000 0.602 119 S N 2.414 118.168 115.700 0.091 0.000 2.840 119 S HA 0.447 4.915 4.470 -0.004 0.000 0.307 119 S C -0.040 174.587 174.600 0.046 0.000 1.180 119 S CA -0.661 57.580 58.200 0.069 0.000 0.846 119 S CB 0.998 64.251 63.200 0.089 0.000 1.233 119 S HN 0.617 nan 8.310 nan 0.000 0.548 120 N N 0.658 119.374 118.700 0.027 0.000 2.276 120 N HA 0.240 4.978 4.740 -0.004 0.000 0.212 120 N C 0.589 176.092 175.510 -0.012 0.000 1.127 120 N CA 0.277 53.332 53.050 0.007 0.000 0.834 120 N CB 0.107 38.596 38.487 0.003 0.000 1.014 120 N HN 0.795 nan 8.380 nan 0.000 0.491 121 G N 0.431 109.225 108.800 -0.009 0.000 2.432 121 G HA2 0.081 4.039 3.960 -0.004 0.000 0.239 121 G HA3 0.081 4.039 3.960 -0.004 0.000 0.239 121 G C 1.036 175.887 174.900 -0.083 0.000 1.291 121 G CA -0.146 44.930 45.100 -0.039 0.000 0.863 121 G HN 0.222 nan 8.290 nan 0.000 0.560 122 S N 0.915 116.548 115.700 -0.112 0.000 2.515 122 S HA -0.132 4.335 4.470 -0.004 0.000 0.231 122 S C 1.762 176.199 174.600 -0.270 0.000 0.987 122 S CA 0.820 58.918 58.200 -0.170 0.000 0.936 122 S CB -0.181 62.932 63.200 -0.145 0.000 0.766 122 S HN 0.731 nan 8.310 nan 0.000 0.528 123 N N 1.335 119.900 118.700 -0.225 0.000 2.521 123 N HA -0.053 4.685 4.740 -0.004 0.000 0.188 123 N C 0.869 176.219 175.510 -0.266 0.000 1.146 123 N CA 0.323 53.210 53.050 -0.273 0.000 0.893 123 N CB -0.400 37.993 38.487 -0.158 0.000 0.975 123 N HN 0.621 nan 8.380 nan 0.000 0.451 124 Q N -0.489 119.185 119.800 -0.210 0.000 2.159 124 Q HA 0.253 4.591 4.340 -0.004 0.000 0.217 124 Q C -0.474 175.431 176.000 -0.158 0.000 0.818 124 Q CA -0.389 55.393 55.803 -0.036 0.000 1.008 124 Q CB 0.927 29.721 28.738 0.092 0.000 1.148 124 Q HN 0.096 nan 8.270 nan 0.000 0.491 125 R N 0.044 120.233 120.500 -0.518 0.000 2.514 125 R HA 0.428 4.765 4.340 -0.004 0.000 0.301 125 R C -1.389 174.472 176.300 -0.731 0.000 0.962 125 R CA -0.177 55.688 56.100 -0.391 0.000 0.882 125 R CB 0.807 30.976 30.300 -0.218 0.000 1.143 125 R HN 0.028 nan 8.270 nan 0.000 0.452 126 W N 0.319 121.588 121.300 -0.051 0.000 3.129 126 W HA 0.402 5.060 4.660 -0.004 0.000 0.333 126 W C 0.053 176.542 176.519 -0.051 0.000 1.141 126 W CA -0.642 56.663 57.345 -0.067 0.000 1.224 126 W CB 1.666 31.061 29.460 -0.108 0.000 1.393 126 W HN 0.550 nan 8.180 nan 0.000 0.499 127 T N -0.345 114.307 114.554 0.163 0.000 2.932 127 T HA 0.938 5.286 4.350 -0.004 0.000 0.289 127 T C -0.163 174.592 174.700 0.091 0.000 1.039 127 T CA -0.612 61.545 62.100 0.096 0.000 1.024 127 T CB 2.347 71.244 68.868 0.048 0.000 1.090 127 T HN 0.692 nan 8.240 nan 0.000 0.496 128 R N -1.065 119.473 120.500 0.063 0.000 4.218 128 R HA -0.031 4.307 4.340 -0.004 0.000 0.270 128 R C -0.415 175.912 176.300 0.045 0.000 0.241 128 R CA 0.819 56.951 56.100 0.054 0.000 0.931 128 R CB -1.485 28.853 30.300 0.062 0.000 1.185 128 R HN 1.255 nan 8.270 nan 0.000 0.462 129 T N 0.000 114.582 114.554 0.046 0.000 3.816 129 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 129 T CA 0.000 62.125 62.100 0.041 0.000 1.349 129 T CB 0.000 68.891 68.868 0.038 0.000 0.612 129 T HN 0.000 nan 8.240 nan 0.000 0.658