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 1c0f_1_S DATA FIRST_RESID 1 DATA SEQUENCE MGSVVEHPEF LKAGKEPGLQ IWRVEKFDLV PVPTCLYGDF FTGDAYVILK DATA SEQUENCE TVQLRNGNLQ YDLHYWLGNE CSQDESGAAA IFTVQLDDYL NGRAVQHREV DATA SEQUENCE QGFESATFLG YFKSGLKYKK GGVASGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 G N 0.405 109.207 108.800 0.005 0.000 2.600 2 G HA2 0.663 4.623 3.960 -0.000 0.000 0.293 2 G HA3 0.663 4.623 3.960 -0.000 0.000 0.293 2 G C -1.499 173.406 174.900 0.009 0.000 1.408 2 G CA -0.761 44.344 45.100 0.008 0.000 0.782 2 G HN 0.395 nan 8.290 nan 0.000 0.482 3 S N 0.113 115.822 115.700 0.015 0.000 2.143 3 S HA 0.415 4.884 4.470 -0.000 0.000 0.188 3 S C -0.323 174.297 174.600 0.034 0.000 1.431 3 S CA -0.260 57.949 58.200 0.016 0.000 1.253 3 S CB 0.597 63.804 63.200 0.013 0.000 1.137 3 S HN 0.570 nan 8.310 nan 0.000 0.457 4 V N 2.143 122.080 119.914 0.038 0.000 2.370 4 V HA 0.328 4.448 4.120 -0.000 0.000 0.279 4 V C 0.486 176.613 176.094 0.055 0.000 1.029 4 V CA -0.822 61.526 62.300 0.080 0.000 0.870 4 V CB 1.402 33.278 31.823 0.089 0.000 0.984 4 V HN 0.351 nan 8.190 nan 0.000 0.451 5 V N 4.941 124.882 119.914 0.045 0.000 2.540 5 V HA 0.025 4.145 4.120 -0.000 0.000 0.297 5 V C 1.122 177.156 176.094 -0.100 0.000 1.024 5 V CA 0.495 62.691 62.300 -0.174 0.000 1.105 5 V CB 0.420 31.853 31.823 -0.650 0.000 0.938 5 V HN 1.008 nan 8.190 nan 0.000 0.482 6 E N 1.883 122.012 120.200 -0.118 0.000 2.501 6 E HA 0.086 4.436 4.350 -0.000 0.000 0.201 6 E C 0.485 177.032 176.600 -0.090 0.000 1.016 6 E CA -0.280 56.087 56.400 -0.054 0.000 0.920 6 E CB 0.235 29.915 29.700 -0.034 0.000 1.023 6 E HN 0.722 nan 8.360 nan 0.000 0.474 7 H N 1.899 120.791 119.070 -0.297 0.000 3.107 7 H HA -0.008 4.548 4.556 -0.000 0.000 0.301 7 H C -1.706 173.542 175.328 -0.133 0.000 0.981 7 H CA -1.252 54.637 56.048 -0.264 0.000 1.443 7 H CB 1.089 30.573 29.762 -0.463 0.000 1.479 7 H HN -0.044 nan 8.280 nan 0.000 0.564 8 P HA -0.186 nan 4.420 nan 0.000 0.217 8 P C 1.173 178.587 177.300 0.190 0.000 1.148 8 P CA 1.187 64.309 63.100 0.037 0.000 0.834 8 P CB 0.416 32.094 31.700 -0.037 0.000 0.783 9 E N -1.899 118.548 120.200 0.412 0.000 2.208 9 E HA -0.075 4.274 4.350 -0.000 0.000 0.193 9 E C 1.813 178.509 176.600 0.161 0.000 0.988 9 E CA 0.761 57.354 56.400 0.323 0.000 0.828 9 E CB -0.630 29.205 29.700 0.225 0.000 0.763 9 E HN 0.310 nan 8.360 nan 0.000 0.478 10 F N 0.831 120.635 119.950 -0.242 0.000 2.186 10 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 10 F C 2.280 177.865 175.800 -0.357 0.000 1.090 10 F CA 0.616 58.283 58.000 -0.556 0.000 1.307 10 F CB -0.701 37.734 39.000 -0.941 0.000 1.019 10 F HN -0.035 nan 8.300 nan 0.000 0.489 11 L N -0.187 121.076 121.223 0.066 0.000 2.083 11 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 11 L C 2.175 179.144 176.870 0.164 0.000 1.083 11 L CA 1.364 56.303 54.840 0.164 0.000 0.752 11 L CB -0.661 41.488 42.059 0.150 0.000 0.899 11 L HN 0.069 nan 8.230 nan 0.000 0.433 12 K N 0.490 120.988 120.400 0.165 0.000 2.366 12 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 12 K C 0.942 177.664 176.600 0.203 0.000 1.044 12 K CA 0.395 56.792 56.287 0.182 0.000 0.973 12 K CB -0.095 32.528 32.500 0.206 0.000 0.767 12 K HN 0.208 nan 8.250 nan 0.000 0.475 13 A N 1.219 124.155 122.820 0.192 0.000 2.477 13 A HA 0.379 4.699 4.320 -0.000 0.000 0.246 13 A C 1.191 178.859 177.584 0.140 0.000 1.078 13 A CA 0.623 52.779 52.037 0.199 0.000 0.770 13 A CB -0.382 18.623 19.000 0.008 0.000 1.011 13 A HN 0.498 nan 8.150 nan 0.000 0.494 14 G N 1.871 110.771 108.800 0.168 0.000 2.203 14 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.263 14 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.263 14 G C 0.868 175.939 174.900 0.284 0.000 1.012 14 G CA 0.812 46.062 45.100 0.250 0.000 0.749 14 G HN 0.799 nan 8.290 nan 0.000 0.512 15 K N 0.169 120.685 120.400 0.193 0.000 2.155 15 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 15 K C 1.131 177.808 176.600 0.129 0.000 1.052 15 K CA 1.737 58.118 56.287 0.157 0.000 0.948 15 K CB 0.103 32.677 32.500 0.123 0.000 0.728 15 K HN 0.892 nan 8.250 nan 0.000 0.448 16 E N 0.239 120.509 120.200 0.117 0.000 2.408 16 E HA 0.354 4.704 4.350 -0.000 0.000 0.275 16 E C -2.995 173.642 176.600 0.061 0.000 0.935 16 E CA -2.684 53.760 56.400 0.073 0.000 0.775 16 E CB 1.195 30.922 29.700 0.046 0.000 1.277 16 E HN -0.265 nan 8.360 nan 0.000 0.455 17 P HA 0.261 nan 4.420 nan 0.000 0.265 17 P C 0.008 177.301 177.300 -0.012 0.000 1.187 17 P CA 0.728 63.828 63.100 0.000 0.000 0.766 17 P CB 0.579 32.268 31.700 -0.018 0.000 0.820 18 G N 0.787 109.564 108.800 -0.038 0.000 2.340 18 G HA2 0.247 4.207 3.960 -0.000 0.000 0.282 18 G HA3 0.247 4.207 3.960 -0.000 0.000 0.282 18 G C -2.403 172.434 174.900 -0.105 0.000 1.312 18 G CA -0.775 44.286 45.100 -0.066 0.000 0.942 18 G HN 0.625 nan 8.290 nan 0.000 0.495 19 L N 0.345 121.508 121.223 -0.101 0.000 2.362 19 L HA 0.800 5.139 4.340 -0.000 0.000 0.275 19 L C -0.189 176.642 176.870 -0.066 0.000 0.998 19 L CA -0.359 54.390 54.840 -0.152 0.000 0.820 19 L CB 1.795 43.720 42.059 -0.222 0.000 1.270 19 L HN 0.683 nan 8.230 nan 0.000 0.415 20 Q N 5.235 124.915 119.800 -0.201 0.000 2.353 20 Q HA 0.704 5.044 4.340 -0.000 0.000 0.268 20 Q C -1.385 174.197 176.000 -0.697 0.000 1.045 20 Q CA -0.442 55.104 55.803 -0.429 0.000 0.811 20 Q CB 2.951 31.326 28.738 -0.604 0.000 1.305 20 Q HN 0.557 nan 8.270 nan 0.000 0.447 21 I N 1.397 121.451 120.570 -0.859 0.000 2.582 21 I HA 0.515 4.685 4.170 -0.000 0.000 0.292 21 I C -0.941 174.911 176.117 -0.440 0.000 1.066 21 I CA -0.763 60.194 61.300 -0.573 0.000 1.053 21 I CB 1.595 39.155 38.000 -0.733 0.000 1.241 21 I HN 0.418 nan 8.210 nan 0.000 0.421 22 W N 4.154 125.548 121.300 0.157 0.000 2.864 22 W HA 0.565 5.225 4.660 -0.001 0.000 0.343 22 W C -0.374 176.262 176.519 0.196 0.000 1.109 22 W CA -0.782 56.645 57.345 0.137 0.000 1.192 22 W CB 2.378 31.858 29.460 0.033 0.000 1.426 22 W HN 0.344 nan 8.180 nan 0.000 0.529 23 R N 0.961 121.638 120.500 0.296 0.000 2.514 23 R HA 0.524 4.864 4.340 -0.000 0.000 0.301 23 R C -0.945 175.373 176.300 0.029 0.000 0.962 23 R CA -0.548 55.534 56.100 -0.030 0.000 0.882 23 R CB 1.885 32.054 30.300 -0.219 0.000 1.143 23 R HN 0.274 nan 8.270 nan 0.000 0.452 24 V N 4.272 124.191 119.914 0.008 0.000 2.479 24 V HA 0.084 4.204 4.120 -0.000 0.000 0.281 24 V C -0.172 175.919 176.094 -0.006 0.000 1.031 24 V CA 0.539 62.893 62.300 0.089 0.000 1.038 24 V CB 0.898 32.797 31.823 0.128 0.000 0.981 24 V HN 0.794 nan 8.190 nan 0.000 0.478 25 E N 5.061 125.273 120.200 0.020 0.000 2.325 25 E HA 0.355 4.705 4.350 -0.000 0.000 0.248 25 E C -0.573 176.009 176.600 -0.030 0.000 0.912 25 E CA -0.756 55.630 56.400 -0.023 0.000 0.782 25 E CB 1.112 30.815 29.700 0.005 0.000 1.264 25 E HN 0.566 nan 8.360 nan 0.000 0.417 26 K N 2.400 122.712 120.400 -0.148 0.000 3.419 26 K HA -0.237 4.082 4.320 -0.000 0.000 0.272 26 K C -0.592 175.976 176.600 -0.054 0.000 0.973 26 K CA 0.663 56.822 56.287 -0.213 0.000 0.749 26 K CB -1.559 30.906 32.500 -0.060 0.000 1.403 26 K HN 0.817 nan 8.250 nan 0.000 0.456 27 F N -3.017 116.951 119.950 0.029 0.000 2.884 27 F HA -0.294 4.232 4.527 -0.001 0.000 0.294 27 F C 0.575 176.528 175.800 0.254 0.000 0.723 27 F CA 1.027 59.068 58.000 0.068 0.000 1.294 27 F CB -0.812 38.184 39.000 -0.005 0.000 1.551 27 F HN 0.435 nan 8.300 nan 0.000 0.363 28 D N 0.387 121.008 120.400 0.368 0.000 2.490 28 D HA 0.582 5.221 4.640 -0.000 0.000 0.232 28 D C -1.096 175.213 176.300 0.016 0.000 1.053 28 D CA -0.583 53.583 54.000 0.276 0.000 0.914 28 D CB 1.700 42.616 40.800 0.194 0.000 1.431 28 D HN -0.017 nan 8.370 nan 0.000 0.483 29 L N 2.777 123.744 121.223 -0.426 0.000 2.257 29 L HA 0.500 4.839 4.340 -0.000 0.000 0.290 29 L C -1.288 175.522 176.870 -0.101 0.000 1.044 29 L CA -0.316 54.157 54.840 -0.612 0.000 0.810 29 L CB 0.972 42.226 42.059 -1.342 0.000 1.193 29 L HN 0.190 nan 8.230 nan 0.000 0.425 30 V N 7.262 127.247 119.914 0.117 0.000 2.540 30 V HA 0.531 4.650 4.120 -0.000 0.000 0.302 30 V C -2.137 174.177 176.094 0.367 0.000 1.035 30 V CA -1.656 60.787 62.300 0.238 0.000 0.873 30 V CB 1.831 33.741 31.823 0.145 0.000 0.992 30 V HN 0.658 nan 8.190 nan 0.000 0.428 31 P HA 0.115 nan 4.420 nan 0.000 0.268 31 P C -0.471 176.915 177.300 0.143 0.000 1.205 31 P CA 0.118 63.336 63.100 0.197 0.000 0.771 31 P CB 0.754 32.537 31.700 0.139 0.000 0.858 32 V N 5.608 125.593 119.914 0.120 0.000 2.498 32 V HA 0.189 4.309 4.120 -0.000 0.000 0.279 32 V C -1.882 174.322 176.094 0.183 0.000 1.048 32 V CA -1.731 60.680 62.300 0.185 0.000 0.967 32 V CB 0.482 32.429 31.823 0.206 0.000 0.988 32 V HN 0.532 nan 8.190 nan 0.000 0.473 33 P HA 0.053 nan 4.420 nan 0.000 0.262 33 P C 1.154 178.405 177.300 -0.082 0.000 1.199 33 P CA 0.146 63.250 63.100 0.007 0.000 0.763 33 P CB 0.363 32.066 31.700 0.006 0.000 0.790 34 T N -0.472 113.894 114.554 -0.313 0.000 2.849 34 T HA -0.251 4.099 4.350 -0.000 0.000 0.270 34 T C 1.555 175.962 174.700 -0.488 0.000 1.066 34 T CA 1.528 63.133 62.100 -0.825 0.000 1.130 34 T CB -1.440 66.999 68.868 -0.716 0.000 0.864 34 T HN 0.580 nan 8.240 nan 0.000 0.481 35 C N -0.005 119.149 119.300 -0.243 0.000 2.472 35 C HA 0.349 4.809 4.460 -0.000 0.000 0.278 35 C C 1.946 176.869 174.990 -0.111 0.000 1.447 35 C CA -0.464 58.459 59.018 -0.158 0.000 1.773 35 C CB -1.767 25.909 27.740 -0.107 0.000 1.793 35 C HN 0.361 nan 8.230 nan 0.000 0.544 36 L N -0.802 120.374 121.223 -0.078 0.000 2.667 36 L HA 0.389 4.729 4.340 -0.000 0.000 0.232 36 L C 0.316 177.163 176.870 -0.038 0.000 1.138 36 L CA -0.585 54.218 54.840 -0.062 0.000 0.921 36 L CB -1.342 40.689 42.059 -0.046 0.000 1.180 36 L HN 0.284 nan 8.230 nan 0.000 0.487 37 Y N 0.739 120.924 120.300 -0.192 0.000 2.721 37 Y HA 0.353 4.904 4.550 0.000 0.000 0.329 37 Y C 1.739 177.485 175.900 -0.256 0.000 1.211 37 Y CA 0.597 58.575 58.100 -0.203 0.000 1.512 37 Y CB -0.127 38.287 38.460 -0.076 0.000 1.249 37 Y HN 0.326 nan 8.280 nan 0.000 0.549 38 G N 2.426 110.948 108.800 -0.463 0.000 2.213 38 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.226 38 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.226 38 G C -0.320 174.153 174.900 -0.713 0.000 0.992 38 G CA -0.143 44.567 45.100 -0.650 0.000 0.632 38 G HN 0.525 nan 8.290 nan 0.000 0.511 39 D N 0.855 120.826 120.400 -0.715 0.000 2.443 39 D HA 0.574 5.214 4.640 -0.000 0.000 0.221 39 D C -0.390 175.418 176.300 -0.819 0.000 1.097 39 D CA -0.077 53.580 54.000 -0.571 0.000 0.865 39 D CB 0.239 40.794 40.800 -0.409 0.000 1.034 39 D HN 0.152 nan 8.370 nan 0.000 0.511 40 F N 1.633 121.260 119.950 -0.538 0.000 2.404 40 F HA 0.347 4.874 4.527 0.000 0.000 0.354 40 F C 0.646 176.345 175.800 -0.168 0.000 1.122 40 F CA -0.945 56.677 58.000 -0.631 0.000 1.080 40 F CB 0.743 38.972 39.000 -1.284 0.000 1.131 40 F HN 0.179 nan 8.300 nan 0.000 0.471 41 F N 2.135 122.286 119.950 0.335 0.000 2.533 41 F HA 0.038 4.564 4.527 -0.001 0.000 0.378 41 F C 1.845 177.949 175.800 0.505 0.000 1.070 41 F CA -0.175 58.050 58.000 0.375 0.000 1.172 41 F CB 0.853 40.057 39.000 0.341 0.000 1.085 41 F HN 0.612 nan 8.300 nan 0.000 0.552 42 T N -0.779 114.111 114.554 0.560 0.000 3.051 42 T HA -0.057 4.292 4.350 -0.000 0.000 0.269 42 T C 1.816 176.696 174.700 0.299 0.000 1.127 42 T CA 0.781 63.131 62.100 0.415 0.000 1.107 42 T CB -0.210 68.778 68.868 0.201 0.000 0.898 42 T HN 0.692 nan 8.240 nan 0.000 0.517 43 G N 0.318 109.305 108.800 0.312 0.000 3.088 43 G HA2 0.294 4.254 3.960 -0.000 0.000 0.212 43 G HA3 0.294 4.254 3.960 -0.000 0.000 0.212 43 G C -0.366 174.634 174.900 0.166 0.000 1.173 43 G CA -0.319 44.882 45.100 0.167 0.000 0.779 43 G HN 0.413 nan 8.290 nan 0.000 0.540 44 D N -0.935 119.659 120.400 0.324 0.000 2.566 44 D HA 0.700 5.340 4.640 -0.000 0.000 0.254 44 D C -0.455 176.076 176.300 0.386 0.000 1.090 44 D CA -0.287 53.872 54.000 0.265 0.000 1.034 44 D CB 1.932 42.858 40.800 0.210 0.000 1.434 44 D HN 0.081 nan 8.370 nan 0.000 0.509 45 A N 0.235 123.186 122.820 0.218 0.000 2.374 45 A HA 0.763 5.082 4.320 -0.000 0.000 0.317 45 A C -1.608 176.175 177.584 0.332 0.000 1.094 45 A CA -0.419 51.831 52.037 0.354 0.000 0.765 45 A CB 0.913 20.032 19.000 0.199 0.000 1.268 45 A HN 0.463 nan 8.150 nan 0.000 0.438 46 Y N -0.619 120.002 120.300 0.536 0.000 2.638 46 Y HA 0.628 5.178 4.550 -0.001 0.000 0.339 46 Y C -0.324 175.890 175.900 0.524 0.000 1.084 46 Y CA -0.879 57.541 58.100 0.533 0.000 1.068 46 Y CB 2.390 41.243 38.460 0.654 0.000 1.294 46 Y HN 0.453 nan 8.280 nan 0.000 0.480 47 V N 2.894 123.228 119.914 0.701 0.000 2.577 47 V HA 0.510 4.630 4.120 -0.000 0.000 0.303 47 V C -1.139 175.369 176.094 0.691 0.000 1.042 47 V CA -0.653 62.024 62.300 0.630 0.000 0.872 47 V CB 1.701 33.804 31.823 0.467 0.000 0.998 47 V HN 0.456 nan 8.190 nan 0.000 0.423 48 I N 5.439 126.395 120.570 0.643 0.000 2.465 48 I HA 0.571 4.741 4.170 -0.000 0.000 0.291 48 I C -0.794 175.626 176.117 0.506 0.000 1.014 48 I CA -0.498 61.117 61.300 0.525 0.000 1.093 48 I CB 1.890 40.268 38.000 0.630 0.000 1.267 48 I HN 0.488 nan 8.210 nan 0.000 0.431 49 L N 6.503 127.934 121.223 0.347 0.000 2.343 49 L HA 0.620 4.959 4.340 -0.000 0.000 0.278 49 L C -0.652 176.290 176.870 0.119 0.000 0.996 49 L CA -0.643 54.387 54.840 0.317 0.000 0.831 49 L CB 0.992 43.274 42.059 0.371 0.000 1.232 49 L HN 0.448 nan 8.230 nan 0.000 0.413 50 K N 3.124 123.586 120.400 0.104 0.000 2.264 50 K HA 0.519 4.839 4.320 -0.000 0.000 0.277 50 K C -0.981 175.656 176.600 0.062 0.000 1.067 50 K CA -0.040 56.166 56.287 -0.134 0.000 0.900 50 K CB 0.759 33.011 32.500 -0.413 0.000 1.124 50 K HN 0.673 nan 8.250 nan 0.000 0.469 51 T N 4.003 118.586 114.554 0.048 0.000 2.743 51 T HA 0.376 4.725 4.350 -0.000 0.000 0.292 51 T C -0.734 173.953 174.700 -0.022 0.000 0.972 51 T CA -0.638 61.519 62.100 0.095 0.000 0.967 51 T CB 0.932 69.907 68.868 0.178 0.000 0.926 51 T HN 0.260 nan 8.240 nan 0.000 0.459 52 V N 3.734 123.613 119.914 -0.059 0.000 2.483 52 V HA 0.392 4.512 4.120 -0.000 0.000 0.295 52 V C 0.148 176.193 176.094 -0.082 0.000 1.035 52 V CA -0.941 61.324 62.300 -0.059 0.000 0.896 52 V CB 1.845 33.649 31.823 -0.032 0.000 0.986 52 V HN 0.778 nan 8.190 nan 0.000 0.447 53 Q N 3.835 123.602 119.800 -0.055 0.000 2.296 53 Q HA 0.480 4.820 4.340 -0.000 0.000 0.262 53 Q C -1.236 174.736 176.000 -0.046 0.000 0.981 53 Q CA 0.258 56.031 55.803 -0.051 0.000 0.905 53 Q CB 0.778 29.496 28.738 -0.032 0.000 1.186 53 Q HN 0.641 nan 8.270 nan 0.000 0.399 54 L N 4.368 125.558 121.223 -0.054 0.000 2.325 54 L HA 0.482 4.822 4.340 -0.000 0.000 0.278 54 L C 1.488 178.342 176.870 -0.027 0.000 1.023 54 L CA -0.840 53.976 54.840 -0.040 0.000 0.811 54 L CB 1.365 43.394 42.059 -0.049 0.000 1.249 54 L HN 0.800 nan 8.230 nan 0.000 0.431 55 R N 2.643 123.132 120.500 -0.018 0.000 2.196 55 R HA -0.298 4.042 4.340 -0.000 0.000 0.259 55 R C 1.414 177.707 176.300 -0.011 0.000 1.154 55 R CA 2.716 58.808 56.100 -0.012 0.000 0.976 55 R CB -0.510 29.785 30.300 -0.008 0.000 0.888 55 R HN 0.930 nan 8.270 nan 0.000 0.453 56 N N -0.239 118.453 118.700 -0.013 0.000 2.519 56 N HA -0.038 4.702 4.740 -0.000 0.000 0.186 56 N C 1.345 176.850 175.510 -0.009 0.000 1.062 56 N CA 1.619 54.663 53.050 -0.010 0.000 0.910 56 N CB -0.211 38.269 38.487 -0.011 0.000 0.958 56 N HN 0.625 nan 8.380 nan 0.000 0.445 57 G N -1.399 107.393 108.800 -0.013 0.000 2.234 57 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 57 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 57 G C -0.026 174.866 174.900 -0.013 0.000 0.997 57 G CA 0.114 45.209 45.100 -0.008 0.000 0.623 57 G HN 0.590 nan 8.290 nan 0.000 0.514 58 N N 0.168 118.853 118.700 -0.025 0.000 2.476 58 N HA 0.673 5.412 4.740 -0.000 0.000 0.275 58 N C 0.142 175.594 175.510 -0.097 0.000 1.190 58 N CA -0.255 52.770 53.050 -0.042 0.000 0.977 58 N CB 0.775 39.240 38.487 -0.035 0.000 1.200 58 N HN 0.304 nan 8.380 nan 0.000 0.515 59 L N 1.068 122.184 121.223 -0.177 0.000 2.309 59 L HA 0.392 4.732 4.340 -0.000 0.000 0.282 59 L C 0.631 177.131 176.870 -0.617 0.000 1.036 59 L CA -0.652 53.977 54.840 -0.352 0.000 0.806 59 L CB 1.463 43.334 42.059 -0.313 0.000 1.220 59 L HN 0.417 nan 8.230 nan 0.000 0.429 60 Q N 2.448 121.968 119.800 -0.467 0.000 2.243 60 Q HA 0.375 4.714 4.340 -0.000 0.000 0.252 60 Q C -1.849 173.921 176.000 -0.383 0.000 0.909 60 Q CA -0.443 55.152 55.803 -0.348 0.000 0.922 60 Q CB 1.067 29.734 28.738 -0.118 0.000 1.215 60 Q HN 0.559 nan 8.270 nan 0.000 0.427 61 Y N 1.907 122.259 120.300 0.087 0.000 2.376 61 Y HA 0.390 4.939 4.550 -0.001 0.000 0.340 61 Y C -0.560 175.435 175.900 0.158 0.000 0.965 61 Y CA -1.026 57.141 58.100 0.112 0.000 1.078 61 Y CB 2.067 40.586 38.460 0.099 0.000 1.193 61 Y HN 0.549 nan 8.280 nan 0.000 0.452 62 D N 4.449 125.085 120.400 0.394 0.000 2.549 62 D HA 0.363 5.003 4.640 -0.000 0.000 0.251 62 D C -1.120 175.460 176.300 0.468 0.000 1.153 62 D CA -0.331 53.930 54.000 0.435 0.000 0.861 62 D CB 2.551 43.697 40.800 0.577 0.000 1.207 62 D HN 0.420 nan 8.370 nan 0.000 0.543 63 L N 3.228 124.657 121.223 0.342 0.000 2.296 63 L HA 0.341 4.681 4.340 -0.000 0.000 0.286 63 L C -0.251 176.842 176.870 0.371 0.000 1.023 63 L CA -0.548 54.510 54.840 0.364 0.000 0.812 63 L CB 1.250 43.446 42.059 0.229 0.000 1.223 63 L HN 0.298 nan 8.230 nan 0.000 0.421 64 H N 3.705 123.069 119.070 0.490 0.000 2.589 64 H HA 0.303 4.858 4.556 -0.000 0.000 0.351 64 H C -1.391 174.191 175.328 0.423 0.000 1.074 64 H CA -0.583 55.713 56.048 0.413 0.000 1.203 64 H CB 1.968 31.974 29.762 0.406 0.000 1.558 64 H HN 0.497 nan 8.280 nan 0.000 0.522 65 Y N 0.132 120.606 120.300 0.291 0.000 2.328 65 Y HA 0.315 4.865 4.550 -0.001 0.000 0.337 65 Y C -0.918 175.095 175.900 0.188 0.000 0.966 65 Y CA -1.368 56.894 58.100 0.270 0.000 1.136 65 Y CB 0.979 39.556 38.460 0.195 0.000 1.170 65 Y HN 0.517 nan 8.280 nan 0.000 0.470 66 W N 7.039 128.411 121.300 0.120 0.000 2.391 66 W HA 0.668 5.328 4.660 0.000 0.000 0.311 66 W C -1.840 174.726 176.519 0.079 0.000 1.087 66 W CA -1.239 56.058 57.345 -0.080 0.000 1.209 66 W CB 1.176 30.527 29.460 -0.181 0.000 1.273 66 W HN 0.599 nan 8.180 nan 0.000 0.482 67 L N 7.520 128.316 121.223 -0.711 0.000 2.294 67 L HA 0.507 4.847 4.340 -0.000 0.000 0.283 67 L C 0.940 177.201 176.870 -1.015 0.000 1.015 67 L CA -0.988 53.517 54.840 -0.559 0.000 0.831 67 L CB 0.856 42.736 42.059 -0.297 0.000 1.217 67 L HN 0.623 nan 8.230 nan 0.000 0.420 68 G N 0.948 109.311 108.800 -0.727 0.000 2.483 68 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.248 68 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.248 68 G C 0.712 175.461 174.900 -0.253 0.000 1.248 68 G CA -0.291 44.503 45.100 -0.511 0.000 0.838 68 G HN 0.768 nan 8.290 nan 0.000 0.566 69 N N 0.480 119.060 118.700 -0.201 0.000 2.192 69 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 69 N C 1.552 177.033 175.510 -0.047 0.000 1.013 69 N CA 1.723 54.705 53.050 -0.113 0.000 0.863 69 N CB 0.149 38.588 38.487 -0.079 0.000 0.990 69 N HN 0.568 nan 8.380 nan 0.000 0.430 70 E N -0.702 119.494 120.200 -0.007 0.000 2.548 70 E HA 0.170 4.520 4.350 -0.000 0.000 0.206 70 E C -0.129 176.484 176.600 0.023 0.000 1.005 70 E CA -0.274 56.136 56.400 0.017 0.000 0.951 70 E CB -0.110 29.614 29.700 0.040 0.000 1.035 70 E HN 0.464 nan 8.360 nan 0.000 0.470 71 C N 0.895 120.204 119.300 0.015 0.000 2.676 71 C HA 0.517 4.977 4.460 -0.000 0.000 0.416 71 C C 1.136 176.129 174.990 0.006 0.000 1.299 71 C CA -1.299 57.732 59.018 0.021 0.000 2.048 71 C CB 0.067 27.826 27.740 0.032 0.000 2.713 71 C HN 0.362 nan 8.230 nan 0.000 0.624 72 S N 1.947 117.645 115.700 -0.002 0.000 2.614 72 S HA 0.156 4.626 4.470 -0.000 0.000 0.265 72 S C 0.860 175.468 174.600 0.013 0.000 1.303 72 S CA -0.010 58.202 58.200 0.020 0.000 1.000 72 S CB 0.844 64.056 63.200 0.019 0.000 0.935 72 S HN 0.980 nan 8.310 nan 0.000 0.551 73 Q N 0.974 120.830 119.800 0.094 0.000 2.152 73 Q HA -0.244 4.095 4.340 -0.000 0.000 0.206 73 Q C 1.633 177.633 176.000 0.001 0.000 0.985 73 Q CA 2.180 58.050 55.803 0.113 0.000 0.863 73 Q CB -0.360 28.531 28.738 0.255 0.000 0.904 73 Q HN 0.930 nan 8.270 nan 0.000 0.422 74 D N -0.404 119.848 120.400 -0.247 0.000 2.144 74 D HA -0.223 4.417 4.640 -0.000 0.000 0.199 74 D C 1.244 177.349 176.300 -0.325 0.000 0.984 74 D CA 1.382 55.055 54.000 -0.545 0.000 0.834 74 D CB -0.292 39.693 40.800 -1.358 0.000 0.955 74 D HN 0.487 nan 8.370 nan 0.000 0.465 75 E N 0.677 120.727 120.200 -0.249 0.000 2.046 75 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 75 E C 2.480 179.058 176.600 -0.036 0.000 0.982 75 E CA 1.537 57.857 56.400 -0.133 0.000 0.800 75 E CB 0.017 29.663 29.700 -0.090 0.000 0.756 75 E HN 0.425 nan 8.360 nan 0.000 0.449 76 S N 0.369 116.060 115.700 -0.015 0.000 2.387 76 S HA -0.047 4.422 4.470 -0.000 0.000 0.226 76 S C 2.217 176.821 174.600 0.006 0.000 1.026 76 S CA 0.814 59.034 58.200 0.033 0.000 0.972 76 S CB -0.585 62.632 63.200 0.030 0.000 0.814 76 S HN 0.307 nan 8.310 nan 0.000 0.477 77 G N 1.652 110.435 108.800 -0.028 0.000 2.402 77 G HA2 0.087 4.046 3.960 -0.000 0.000 0.216 77 G HA3 0.087 4.046 3.960 -0.000 0.000 0.216 77 G C 1.656 176.477 174.900 -0.133 0.000 1.162 77 G CA 0.770 45.836 45.100 -0.057 0.000 0.777 77 G HN 0.737 nan 8.290 nan 0.000 0.539 78 A N 1.210 123.937 122.820 -0.154 0.000 1.898 78 A HA 0.301 4.621 4.320 -0.000 0.000 0.216 78 A C 2.827 180.257 177.584 -0.258 0.000 1.181 78 A CA 2.148 53.991 52.037 -0.323 0.000 0.620 78 A CB -0.824 18.009 19.000 -0.278 0.000 0.819 78 A HN 0.779 nan 8.150 nan 0.000 0.442 79 A N 0.093 122.911 122.820 -0.004 0.000 1.892 79 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 79 A C 2.533 180.042 177.584 -0.124 0.000 1.188 79 A CA 2.453 54.567 52.037 0.127 0.000 0.631 79 A CB -1.148 18.007 19.000 0.259 0.000 0.822 79 A HN 1.117 nan 8.150 nan 0.000 0.447 80 A N -0.117 122.502 122.820 -0.335 0.000 1.883 80 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 80 A C 2.155 179.505 177.584 -0.390 0.000 1.186 80 A CA 1.705 53.342 52.037 -0.666 0.000 0.624 80 A CB -0.665 18.076 19.000 -0.431 0.000 0.822 80 A HN 0.528 nan 8.150 nan 0.000 0.444 81 I N -1.814 118.587 120.570 -0.282 0.000 2.202 81 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 81 I C 2.307 178.343 176.117 -0.134 0.000 1.091 81 I CA 1.322 62.484 61.300 -0.229 0.000 1.368 81 I CB -0.495 37.338 38.000 -0.278 0.000 1.058 81 I HN 0.340 nan 8.210 nan 0.000 0.410 82 F N 0.873 120.776 119.950 -0.077 0.000 2.202 82 F HA -0.257 4.270 4.527 0.000 0.000 0.301 82 F C 2.697 178.438 175.800 -0.099 0.000 1.082 82 F CA 1.376 59.346 58.000 -0.050 0.000 1.313 82 F CB -0.713 38.243 39.000 -0.073 0.000 1.024 82 F HN 0.043 nan 8.300 nan 0.000 0.495 83 T N -0.260 114.312 114.554 0.030 0.000 2.708 83 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 83 T C 2.127 176.808 174.700 -0.032 0.000 1.037 83 T CA 1.347 63.433 62.100 -0.023 0.000 1.146 83 T CB -0.503 68.307 68.868 -0.097 0.000 0.865 83 T HN 0.023 nan 8.240 nan 0.000 0.435 84 V N 1.688 121.569 119.914 -0.054 0.000 2.343 84 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 84 V C 2.573 178.690 176.094 0.038 0.000 1.051 84 V CA 1.680 63.968 62.300 -0.020 0.000 1.036 84 V CB -0.736 31.063 31.823 -0.040 0.000 0.654 84 V HN 0.531 nan 8.190 nan 0.000 0.451 85 Q N -0.515 119.343 119.800 0.098 0.000 2.079 85 Q HA -0.113 4.226 4.340 -0.000 0.000 0.200 85 Q C 2.335 178.465 176.000 0.217 0.000 0.974 85 Q CA 1.391 57.331 55.803 0.229 0.000 0.840 85 Q CB -0.211 28.746 28.738 0.366 0.000 0.898 85 Q HN 0.533 nan 8.270 nan 0.000 0.430 86 L N 0.669 121.842 121.223 -0.084 0.000 2.056 86 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 86 L C 2.252 179.038 176.870 -0.139 0.000 1.078 86 L CA 1.024 55.600 54.840 -0.440 0.000 0.749 86 L CB -0.344 41.324 42.059 -0.652 0.000 0.901 86 L HN 0.255 nan 8.230 nan 0.000 0.433 87 D N 0.208 120.573 120.400 -0.059 0.000 2.104 87 D HA -0.227 4.412 4.640 -0.000 0.000 0.194 87 D C 1.703 178.022 176.300 0.031 0.000 0.994 87 D CA 1.484 55.476 54.000 -0.012 0.000 0.830 87 D CB 0.001 40.806 40.800 0.007 0.000 0.959 87 D HN 0.205 nan 8.370 nan 0.000 0.452 88 D N -0.954 119.486 120.400 0.067 0.000 2.104 88 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 88 D C 1.905 178.270 176.300 0.108 0.000 0.994 88 D CA 0.805 54.856 54.000 0.085 0.000 0.830 88 D CB -0.707 40.155 40.800 0.103 0.000 0.959 88 D HN 0.376 nan 8.370 nan 0.000 0.452 89 Y N 1.099 121.426 120.300 0.046 0.000 2.165 89 Y HA -0.101 4.449 4.550 -0.000 0.000 0.286 89 Y C 1.646 177.546 175.900 -0.001 0.000 1.155 89 Y CA 1.218 59.358 58.100 0.068 0.000 1.164 89 Y CB -0.201 38.349 38.460 0.150 0.000 0.978 89 Y HN -0.088 nan 8.280 nan 0.000 0.513 90 L N 1.584 122.847 121.223 0.068 0.000 2.747 90 L HA 0.021 4.361 4.340 -0.000 0.000 0.248 90 L C -0.092 176.778 176.870 0.001 0.000 1.191 90 L CA 0.601 55.417 54.840 -0.039 0.000 1.003 90 L CB -1.312 40.625 42.059 -0.203 0.000 1.235 90 L HN 0.394 nan 8.230 nan 0.000 0.426 91 N N -0.253 118.439 118.700 -0.014 0.000 2.741 91 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 91 N C 1.043 176.575 175.510 0.037 0.000 1.115 91 N CA 0.548 53.603 53.050 0.009 0.000 0.724 91 N CB -1.356 37.139 38.487 0.014 0.000 1.090 91 N HN 0.605 nan 8.380 nan 0.000 0.558 92 G N -0.868 107.956 108.800 0.040 0.000 2.162 92 G HA2 -0.422 3.537 3.960 -0.000 0.000 0.260 92 G HA3 -0.422 3.537 3.960 -0.000 0.000 0.260 92 G C 0.874 175.814 174.900 0.067 0.000 0.976 92 G CA 0.725 45.852 45.100 0.044 0.000 0.655 92 G HN 0.555 nan 8.290 nan 0.000 0.533 93 R N 0.349 120.914 120.500 0.108 0.000 2.240 93 R HA 0.459 4.799 4.340 -0.000 0.000 0.203 93 R C 1.777 178.203 176.300 0.210 0.000 1.011 93 R CA 0.655 56.855 56.100 0.167 0.000 1.007 93 R CB 0.097 30.544 30.300 0.245 0.000 0.911 93 R HN 0.597 nan 8.270 nan 0.000 0.468 94 A N 1.054 123.983 122.820 0.181 0.000 2.407 94 A HA 0.308 4.628 4.320 -0.000 0.000 0.248 94 A C 0.008 177.651 177.584 0.097 0.000 1.082 94 A CA -0.297 51.854 52.037 0.189 0.000 0.785 94 A CB 0.673 19.741 19.000 0.114 0.000 1.020 94 A HN -0.003 nan 8.150 nan 0.000 0.489 95 V N 3.302 123.264 119.914 0.081 0.000 2.407 95 V HA 0.205 4.325 4.120 -0.000 0.000 0.278 95 V C 0.255 176.198 176.094 -0.251 0.000 1.037 95 V CA -0.281 61.975 62.300 -0.074 0.000 0.900 95 V CB 0.989 32.772 31.823 -0.066 0.000 0.983 95 V HN 0.992 nan 8.190 nan 0.000 0.459 96 Q N 4.287 123.921 119.800 -0.275 0.000 2.259 96 Q HA 0.520 4.860 4.340 -0.000 0.000 0.246 96 Q C -0.930 174.795 176.000 -0.457 0.000 0.920 96 Q CA -0.448 55.232 55.803 -0.206 0.000 0.895 96 Q CB 1.340 30.085 28.738 0.012 0.000 1.220 96 Q HN 0.723 nan 8.270 nan 0.000 0.439 97 H N 0.947 119.992 119.070 -0.042 0.000 2.865 97 H HA 0.305 4.860 4.556 -0.000 0.000 0.362 97 H C -1.086 174.028 175.328 -0.357 0.000 1.114 97 H CA -0.734 55.214 56.048 -0.166 0.000 1.208 97 H CB 1.862 31.422 29.762 -0.335 0.000 1.727 97 H HN 0.482 nan 8.280 nan 0.000 0.534 98 R N 2.266 122.553 120.500 -0.356 0.000 2.221 98 R HA 0.146 4.485 4.340 -0.000 0.000 0.327 98 R C -0.804 175.211 176.300 -0.474 0.000 1.033 98 R CA -0.416 55.173 56.100 -0.850 0.000 0.887 98 R CB 0.596 30.581 30.300 -0.526 0.000 1.057 98 R HN 0.528 nan 8.270 nan 0.000 0.455 99 E N 4.208 124.099 120.200 -0.515 0.000 2.145 99 E HA 0.218 4.568 4.350 -0.000 0.000 0.270 99 E C -0.901 175.411 176.600 -0.480 0.000 0.906 99 E CA -0.703 55.450 56.400 -0.412 0.000 0.761 99 E CB 2.198 31.546 29.700 -0.586 0.000 1.116 99 E HN 0.294 nan 8.360 nan 0.000 0.408 100 V N 2.940 122.657 119.914 -0.328 0.000 2.427 100 V HA 0.130 4.250 4.120 -0.000 0.000 0.286 100 V C 0.578 176.499 176.094 -0.288 0.000 1.034 100 V CA -0.781 61.311 62.300 -0.346 0.000 0.893 100 V CB 1.630 33.360 31.823 -0.155 0.000 0.982 100 V HN 0.634 nan 8.190 nan 0.000 0.452 101 Q N 2.749 122.220 119.800 -0.548 0.000 2.304 101 Q HA 0.150 4.489 4.340 -0.000 0.000 0.315 101 Q C 1.258 177.220 176.000 -0.062 0.000 1.075 101 Q CA 1.391 56.987 55.803 -0.346 0.000 0.988 101 Q CB 0.152 28.571 28.738 -0.532 0.000 1.146 101 Q HN 1.243 nan 8.270 nan 0.000 0.383 102 G N 3.398 112.224 108.800 0.043 0.000 2.179 102 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 102 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 102 G C 0.122 174.584 174.900 -0.730 0.000 0.977 102 G CA 0.316 45.264 45.100 -0.254 0.000 0.641 102 G HN 0.665 nan 8.290 nan 0.000 0.533 103 F N 0.945 120.914 119.950 0.032 0.000 2.856 103 F HA 0.378 4.904 4.527 -0.000 0.000 0.333 103 F C 0.653 176.451 175.800 -0.003 0.000 1.200 103 F CA -0.685 57.315 58.000 0.001 0.000 1.128 103 F CB 0.656 39.630 39.000 -0.044 0.000 1.172 103 F HN 0.032 nan 8.300 nan 0.000 0.511 104 E N 1.094 121.375 120.200 0.136 0.000 2.415 104 E HA 0.164 4.513 4.350 -0.000 0.000 0.262 104 E C 0.611 177.274 176.600 0.105 0.000 1.038 104 E CA -0.024 56.442 56.400 0.110 0.000 0.921 104 E CB 0.453 30.299 29.700 0.243 0.000 0.950 104 E HN 0.232 nan 8.360 nan 0.000 0.438 105 S N 1.387 117.134 115.700 0.078 0.000 2.584 105 S HA 0.252 4.722 4.470 -0.000 0.000 0.270 105 S C 1.135 175.767 174.600 0.054 0.000 1.346 105 S CA -0.273 57.965 58.200 0.064 0.000 1.018 105 S CB 1.400 64.630 63.200 0.049 0.000 0.899 105 S HN 0.600 nan 8.310 nan 0.000 0.542 106 A N 2.216 125.048 122.820 0.020 0.000 1.933 106 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 106 A C 2.279 179.816 177.584 -0.079 0.000 1.175 106 A CA 2.024 54.054 52.037 -0.011 0.000 0.628 106 A CB -1.892 17.105 19.000 -0.006 0.000 0.814 106 A HN 0.913 nan 8.150 nan 0.000 0.444 107 T N -0.772 113.721 114.554 -0.102 0.000 2.684 107 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 107 T C 1.618 175.943 174.700 -0.625 0.000 1.036 107 T CA 1.692 63.651 62.100 -0.234 0.000 1.148 107 T CB -0.411 68.372 68.868 -0.141 0.000 0.863 107 T HN 0.506 nan 8.240 nan 0.000 0.436 108 F N 1.583 121.136 119.950 -0.662 0.000 2.113 108 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 108 F C 1.931 177.458 175.800 -0.456 0.000 1.103 108 F CA 1.074 58.531 58.000 -0.905 0.000 1.248 108 F CB -0.451 38.278 39.000 -0.452 0.000 0.999 108 F HN 0.029 nan 8.300 nan 0.000 0.475 109 L N 0.041 121.222 121.223 -0.071 0.000 2.079 109 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 109 L C 2.720 179.551 176.870 -0.065 0.000 1.081 109 L CA 1.252 56.098 54.840 0.010 0.000 0.752 109 L CB -1.525 40.559 42.059 0.042 0.000 0.896 109 L HN 0.345 nan 8.230 nan 0.000 0.433 110 G N -1.220 107.468 108.800 -0.187 0.000 2.498 110 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 110 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 110 G C 1.165 175.981 174.900 -0.140 0.000 1.119 110 G CA 0.261 45.276 45.100 -0.142 0.000 0.766 110 G HN 0.292 nan 8.290 nan 0.000 0.552 111 Y N -0.249 119.802 120.300 -0.416 0.000 2.439 111 Y HA 0.238 4.788 4.550 -0.000 0.000 0.292 111 Y C 0.559 175.964 175.900 -0.823 0.000 1.130 111 Y CA -1.084 56.594 58.100 -0.704 0.000 1.254 111 Y CB -0.402 37.388 38.460 -1.116 0.000 1.000 111 Y HN 0.132 nan 8.280 nan 0.000 0.554 112 F N 0.362 120.262 119.950 -0.083 0.000 2.309 112 F HA 0.317 4.844 4.527 -0.001 0.000 0.366 112 F C 1.169 176.923 175.800 -0.076 0.000 1.104 112 F CA -0.814 57.130 58.000 -0.093 0.000 1.179 112 F CB 0.718 39.636 39.000 -0.138 0.000 1.437 112 F HN -0.227 nan 8.300 nan 0.000 0.528 113 K N 0.462 120.876 120.400 0.025 0.000 2.209 113 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 113 K C 1.693 178.300 176.600 0.012 0.000 1.048 113 K CA 1.476 57.766 56.287 0.003 0.000 0.940 113 K CB 0.010 32.498 32.500 -0.021 0.000 0.729 113 K HN 0.541 nan 8.250 nan 0.000 0.451 114 S N -0.298 115.418 115.700 0.026 0.000 2.614 114 S HA 0.268 4.737 4.470 -0.000 0.000 0.230 114 S C 0.368 174.961 174.600 -0.011 0.000 0.952 114 S CA -0.174 58.025 58.200 -0.002 0.000 0.949 114 S CB 0.321 63.512 63.200 -0.015 0.000 0.786 114 S HN 0.333 nan 8.310 nan 0.000 0.478 115 G N 1.547 110.355 108.800 0.014 0.000 3.399 115 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.685 115 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.685 115 G C -0.545 174.301 174.900 -0.090 0.000 0.952 115 G CA -0.416 44.667 45.100 -0.029 0.000 0.793 115 G HN 0.791 nan 8.290 nan 0.000 0.492 116 L N 1.530 122.663 121.223 -0.149 0.000 2.514 116 L HA 0.550 4.890 4.340 -0.000 0.000 0.280 116 L C 0.703 177.386 176.870 -0.313 0.000 1.223 116 L CA 0.101 54.731 54.840 -0.350 0.000 0.864 116 L CB 0.424 42.207 42.059 -0.460 0.000 1.118 116 L HN 0.693 nan 8.230 nan 0.000 0.494 117 K N 4.012 124.240 120.400 -0.286 0.000 2.371 117 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 117 K C -1.693 174.838 176.600 -0.115 0.000 0.934 117 K CA -0.676 55.460 56.287 -0.252 0.000 0.798 117 K CB 1.342 33.728 32.500 -0.189 0.000 1.204 117 K HN 0.536 nan 8.250 nan 0.000 0.427 118 Y N 2.787 123.058 120.300 -0.048 0.000 2.323 118 Y HA 0.292 4.842 4.550 -0.001 0.000 0.331 118 Y C 0.147 176.042 175.900 -0.007 0.000 1.092 118 Y CA -0.907 57.203 58.100 0.016 0.000 1.150 118 Y CB 1.588 40.109 38.460 0.101 0.000 1.200 118 Y HN 0.401 nan 8.280 nan 0.000 0.472 119 K N 2.382 122.883 120.400 0.169 0.000 2.468 119 K HA 0.447 4.767 4.320 -0.000 0.000 0.252 119 K C -1.306 175.438 176.600 0.241 0.000 0.932 119 K CA -1.249 55.097 56.287 0.099 0.000 0.794 119 K CB 1.850 34.292 32.500 -0.096 0.000 1.241 119 K HN 0.309 nan 8.250 nan 0.000 0.428 120 K N 1.326 121.870 120.400 0.241 0.000 2.380 120 K HA 0.361 4.681 4.320 -0.000 0.000 0.267 120 K C 0.749 177.574 176.600 0.374 0.000 0.990 120 K CA 1.169 57.612 56.287 0.261 0.000 0.946 120 K CB 0.510 33.112 32.500 0.170 0.000 0.937 120 K HN 1.019 nan 8.250 nan 0.000 0.491 121 G N -0.796 108.164 108.800 0.266 0.000 2.526 121 G HA2 0.275 4.234 3.960 -0.000 0.000 0.250 121 G HA3 0.275 4.234 3.960 -0.000 0.000 0.250 121 G C -0.084 174.783 174.900 -0.056 0.000 1.289 121 G CA 0.063 45.234 45.100 0.119 0.000 0.947 121 G HN 1.097 nan 8.290 nan 0.000 0.517 122 G N -2.826 105.653 108.800 -0.535 0.000 2.357 122 G HA2 0.521 4.481 3.960 -0.000 0.000 0.289 122 G HA3 0.521 4.481 3.960 -0.000 0.000 0.289 122 G C -0.476 174.173 174.900 -0.419 0.000 1.302 122 G CA 0.561 45.219 45.100 -0.738 0.000 0.936 122 G HN 2.137 nan 8.290 nan 0.000 0.513 123 V N 0.896 120.637 119.914 -0.288 0.000 2.649 123 V HA 0.628 4.747 4.120 -0.000 0.000 0.292 123 V C 1.288 177.306 176.094 -0.127 0.000 1.055 123 V CA 0.619 62.810 62.300 -0.180 0.000 1.023 123 V CB 0.848 32.589 31.823 -0.137 0.000 0.992 123 V HN 2.274 nan 8.190 nan 0.000 0.480 124 A N 5.005 127.765 122.820 -0.100 0.000 2.507 124 A HA 0.366 4.686 4.320 -0.000 0.000 0.235 124 A C 0.750 178.275 177.584 -0.099 0.000 1.070 124 A CA 0.820 52.812 52.037 -0.075 0.000 0.768 124 A CB 0.077 19.048 19.000 -0.048 0.000 1.011 124 A HN 1.381 nan 8.150 nan 0.000 0.502 125 S N 0.619 116.268 115.700 -0.084 0.000 2.573 125 S HA 0.297 4.767 4.470 -0.000 0.000 0.277 125 S C 1.402 175.882 174.600 -0.200 0.000 1.346 125 S CA 0.131 58.247 58.200 -0.141 0.000 1.034 125 S CB 0.582 63.770 63.200 -0.019 0.000 0.879 125 S HN 1.294 nan 8.310 nan 0.000 0.528 126 G N 2.993 111.511 108.800 -0.471 0.000 2.777 126 G HA2 0.139 4.099 3.960 -0.000 0.000 0.211 126 G HA3 0.139 4.099 3.960 -0.000 0.000 0.211 126 G C 0.441 175.304 174.900 -0.062 0.000 1.149 126 G CA -0.362 44.440 45.100 -0.496 0.000 0.785 126 G HN 0.638 nan 8.290 nan 0.000 0.536 127 F N 0.000 119.933 119.950 -0.028 0.000 2.286 127 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 127 F CA 0.000 58.076 58.000 0.126 0.000 1.383 127 F CB 0.000 39.043 39.000 0.071 0.000 1.145 127 F HN 0.000 nan 8.300 nan 0.000 0.574