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 3m8c_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFTVSFEYQG RKTVVAPINH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAG 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 N N 1.914 120.596 118.700 -0.031 0.000 2.416 2 N HA 0.225 4.965 4.740 0.000 0.000 0.246 2 N C -0.529 174.934 175.510 -0.078 0.000 1.260 2 N CA 0.913 53.920 53.050 -0.072 0.000 0.897 2 N CB 1.179 39.595 38.487 -0.118 0.000 1.110 2 N HN 0.714 nan 8.380 nan 0.000 0.439 3 T N -1.582 112.925 114.554 -0.078 0.000 2.909 3 T HA 0.281 4.631 4.350 0.000 0.000 0.289 3 T C -1.841 172.804 174.700 -0.091 0.000 1.005 3 T CA -1.633 60.430 62.100 -0.062 0.000 1.084 3 T CB 1.742 70.587 68.868 -0.038 0.000 0.975 3 T HN 0.222 nan 8.240 nan 0.000 0.509 4 P HA -0.023 nan 4.420 nan 0.000 0.218 4 P C 1.053 178.296 177.300 -0.096 0.000 1.149 4 P CA 0.895 63.940 63.100 -0.093 0.000 0.817 4 P CB 0.123 31.791 31.700 -0.053 0.000 0.785 5 E N -1.399 118.765 120.200 -0.061 0.000 2.072 5 E HA -0.203 4.147 4.350 0.000 0.000 0.191 5 E C 2.072 178.633 176.600 -0.067 0.000 0.985 5 E CA 1.154 57.523 56.400 -0.052 0.000 0.801 5 E CB -1.226 28.459 29.700 -0.025 0.000 0.750 5 E HN 0.434 nan 8.360 nan 0.000 0.452 6 H N 0.079 119.060 119.070 -0.148 0.000 2.321 6 H HA -0.006 4.550 4.556 0.000 0.000 0.300 6 H C 1.792 176.970 175.328 -0.250 0.000 1.087 6 H CA 1.896 57.842 56.048 -0.171 0.000 1.319 6 H CB -0.040 29.618 29.762 -0.174 0.000 1.379 6 H HN 0.080 nan 8.280 nan 0.000 0.501 7 M N -0.606 118.691 119.600 -0.505 0.000 2.229 7 M HA -0.129 4.352 4.480 0.000 0.000 0.264 7 M C 2.055 178.178 176.300 -0.296 0.000 1.063 7 M CA 1.731 56.600 55.300 -0.718 0.000 1.114 7 M CB 0.006 32.103 32.600 -0.839 0.000 1.387 7 M HN 0.308 nan 8.290 nan 0.000 0.420 8 T N 0.950 115.372 114.554 -0.219 0.000 2.737 8 T HA -0.056 4.294 4.350 0.000 0.000 0.265 8 T C 1.987 176.593 174.700 -0.157 0.000 1.038 8 T CA 1.515 63.526 62.100 -0.150 0.000 1.144 8 T CB -0.307 68.499 68.868 -0.103 0.000 0.866 8 T HN 0.488 nan 8.240 nan 0.000 0.434 9 A N 1.056 123.775 122.820 -0.167 0.000 1.908 9 A HA -0.078 4.242 4.320 0.000 0.000 0.218 9 A C 2.588 180.078 177.584 -0.157 0.000 1.181 9 A CA 1.456 53.407 52.037 -0.144 0.000 0.627 9 A CB -1.127 17.801 19.000 -0.121 0.000 0.818 9 A HN 0.344 nan 8.150 nan 0.000 0.445 10 V N -0.427 119.351 119.914 -0.228 0.000 2.295 10 V HA -0.242 3.878 4.120 0.000 0.000 0.246 10 V C 2.594 178.676 176.094 -0.021 0.000 1.049 10 V CA 2.022 64.248 62.300 -0.123 0.000 1.024 10 V CB -0.717 31.065 31.823 -0.069 0.000 0.648 10 V HN 0.386 nan 8.190 nan 0.000 0.447 11 V N -0.454 119.422 119.914 -0.064 0.000 2.287 11 V HA -0.354 3.766 4.120 0.000 0.000 0.248 11 V C 2.443 178.372 176.094 -0.275 0.000 1.053 11 V CA 2.254 64.359 62.300 -0.324 0.000 1.027 11 V CB -0.741 30.683 31.823 -0.665 0.000 0.646 11 V HN 0.592 nan 8.190 nan 0.000 0.447 12 Q N -0.496 119.191 119.800 -0.188 0.000 2.124 12 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 12 Q C 2.438 178.398 176.000 -0.066 0.000 0.977 12 Q CA 1.596 57.325 55.803 -0.123 0.000 0.850 12 Q CB -0.223 28.460 28.738 -0.092 0.000 0.901 12 Q HN 0.571 nan 8.270 nan 0.000 0.429 13 R N -0.821 119.653 120.500 -0.042 0.000 2.115 13 R HA -0.132 4.208 4.340 0.000 0.000 0.226 13 R C 1.974 178.284 176.300 0.018 0.000 1.100 13 R CA 1.024 57.114 56.100 -0.018 0.000 0.980 13 R CB -0.265 30.022 30.300 -0.021 0.000 0.875 13 R HN 0.282 nan 8.270 nan 0.000 0.445 14 Y N 1.343 121.588 120.300 -0.092 0.000 2.070 14 Y HA -0.294 4.256 4.550 0.000 0.000 0.280 14 Y C 2.113 177.977 175.900 -0.060 0.000 1.148 14 Y CA 1.603 59.668 58.100 -0.058 0.000 1.125 14 Y CB -0.490 37.977 38.460 0.010 0.000 0.975 14 Y HN -0.246 nan 8.280 nan 0.000 0.492 15 V N 0.482 120.340 119.914 -0.093 0.000 2.287 15 V HA -0.375 3.745 4.120 0.000 0.000 0.248 15 V C 2.683 178.709 176.094 -0.113 0.000 1.053 15 V CA 2.053 64.266 62.300 -0.146 0.000 1.027 15 V CB -1.656 30.116 31.823 -0.085 0.000 0.646 15 V HN 0.598 nan 8.190 nan 0.000 0.447 16 A N -0.236 122.540 122.820 -0.074 0.000 1.902 16 A HA -0.115 4.205 4.320 0.000 0.000 0.217 16 A C 2.388 179.932 177.584 -0.066 0.000 1.181 16 A CA 2.113 54.118 52.037 -0.053 0.000 0.623 16 A CB -0.743 18.235 19.000 -0.037 0.000 0.818 16 A HN 0.596 nan 8.150 nan 0.000 0.443 17 A N -0.475 122.292 122.820 -0.089 0.000 1.969 17 A HA 0.054 4.374 4.320 0.000 0.000 0.218 17 A C 2.137 179.649 177.584 -0.119 0.000 1.169 17 A CA 1.317 53.299 52.037 -0.092 0.000 0.635 17 A CB -0.514 18.432 19.000 -0.090 0.000 0.810 17 A HN 0.463 nan 8.150 nan 0.000 0.445 18 L N -0.194 120.919 121.223 -0.185 0.000 2.017 18 L HA -0.206 4.134 4.340 0.000 0.000 0.208 18 L C 2.281 179.113 176.870 -0.064 0.000 1.073 18 L CA 1.267 56.020 54.840 -0.146 0.000 0.745 18 L CB -0.640 41.302 42.059 -0.196 0.000 0.894 18 L HN 0.327 nan 8.230 nan 0.000 0.432 19 N N 0.299 118.970 118.700 -0.049 0.000 2.149 19 N HA -0.160 4.580 4.740 0.000 0.000 0.188 19 N C 1.609 177.111 175.510 -0.013 0.000 1.019 19 N CA 1.594 54.636 53.050 -0.015 0.000 0.857 19 N CB -0.255 38.228 38.487 -0.007 0.000 0.997 19 N HN 0.339 nan 8.380 nan 0.000 0.426 20 A N -0.305 122.500 122.820 -0.025 0.000 2.251 20 A HA 0.412 4.732 4.320 0.000 0.000 0.209 20 A C 1.387 178.960 177.584 -0.017 0.000 1.187 20 A CA 0.633 52.659 52.037 -0.018 0.000 0.823 20 A CB -0.372 18.616 19.000 -0.020 0.000 0.846 20 A HN 0.286 nan 8.150 nan 0.000 0.486 21 G N 0.224 109.010 108.800 -0.023 0.000 2.225 21 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 21 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 21 G C -0.044 174.844 174.900 -0.021 0.000 1.024 21 G CA 0.501 45.589 45.100 -0.020 0.000 0.784 21 G HN 0.601 nan 8.290 nan 0.000 0.507 22 D N 0.045 120.427 120.400 -0.031 0.000 2.564 22 D HA 0.377 5.017 4.640 0.000 0.000 0.226 22 D C 1.663 177.946 176.300 -0.028 0.000 1.149 22 D CA -0.696 53.289 54.000 -0.025 0.000 0.994 22 D CB 0.153 40.938 40.800 -0.025 0.000 1.029 22 D HN 0.098 nan 8.370 nan 0.000 0.517 23 L N 2.852 124.067 121.223 -0.012 0.000 2.013 23 L HA -0.166 4.174 4.340 0.000 0.000 0.212 23 L C 1.333 178.206 176.870 0.004 0.000 1.073 23 L CA 1.978 56.819 54.840 0.002 0.000 0.753 23 L CB -0.271 41.801 42.059 0.021 0.000 0.890 23 L HN 0.282 nan 8.230 nan 0.000 0.432 24 D N -0.709 119.696 120.400 0.009 0.000 2.183 24 D HA -0.081 4.559 4.640 0.000 0.000 0.203 24 D C 2.098 178.409 176.300 0.018 0.000 0.969 24 D CA 1.214 55.225 54.000 0.018 0.000 0.842 24 D CB -0.329 40.481 40.800 0.017 0.000 0.957 24 D HN 0.540 nan 8.370 nan 0.000 0.484 25 G N 1.278 110.080 108.800 0.004 0.000 2.446 25 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 25 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 25 G C 1.804 176.707 174.900 0.006 0.000 1.168 25 G CA 0.410 45.511 45.100 0.001 0.000 0.771 25 G HN 0.264 nan 8.290 nan 0.000 0.551 26 I N 0.362 120.919 120.570 -0.023 0.000 2.179 26 I HA -0.163 4.008 4.170 0.000 0.000 0.242 26 I C 2.765 178.952 176.117 0.116 0.000 1.088 26 I CA 0.630 61.919 61.300 -0.019 0.000 1.357 26 I CB -0.423 37.409 38.000 -0.279 0.000 1.051 26 I HN 0.022 nan 8.210 nan 0.000 0.409 27 V N 1.228 121.190 119.914 0.081 0.000 2.490 27 V HA -0.267 3.853 4.120 0.000 0.000 0.250 27 V C 2.696 178.907 176.094 0.194 0.000 1.061 27 V CA 1.841 64.235 62.300 0.157 0.000 1.064 27 V CB -1.034 30.839 31.823 0.083 0.000 0.670 27 V HN 0.507 nan 8.190 nan 0.000 0.461 28 A N -0.111 122.773 122.820 0.107 0.000 2.070 28 A HA -0.103 4.217 4.320 0.000 0.000 0.220 28 A C 2.135 179.748 177.584 0.049 0.000 1.159 28 A CA 1.373 53.452 52.037 0.070 0.000 0.656 28 A CB -0.504 18.519 19.000 0.039 0.000 0.800 28 A HN 0.561 nan 8.150 nan 0.000 0.453 29 L N -1.943 119.296 121.223 0.027 0.000 2.201 29 L HA -0.015 4.325 4.340 0.000 0.000 0.212 29 L C 0.346 177.019 176.870 -0.328 0.000 1.105 29 L CA 0.199 54.930 54.840 -0.180 0.000 0.775 29 L CB -0.428 41.422 42.059 -0.348 0.000 0.913 29 L HN 0.277 nan 8.230 nan 0.000 0.440 30 F N 0.057 119.927 119.950 -0.134 0.000 2.377 30 F HA 0.493 5.020 4.527 0.000 0.000 0.328 30 F C 0.897 176.645 175.800 -0.086 0.000 1.094 30 F CA -1.027 56.884 58.000 -0.148 0.000 1.093 30 F CB 0.630 39.576 39.000 -0.090 0.000 1.214 30 F HN -0.197 nan 8.300 nan 0.000 0.518 31 A N 1.523 124.389 122.820 0.078 0.000 2.406 31 A HA 0.139 4.459 4.320 0.000 0.000 0.243 31 A C 1.051 178.684 177.584 0.082 0.000 1.082 31 A CA -0.447 51.624 52.037 0.057 0.000 0.786 31 A CB 0.099 19.115 19.000 0.026 0.000 1.029 31 A HN 0.809 nan 8.150 nan 0.000 0.495 32 D N 0.308 120.740 120.400 0.052 0.000 2.182 32 D HA -0.130 4.510 4.640 0.000 0.000 0.201 32 D C 0.628 176.949 176.300 0.035 0.000 0.986 32 D CA 1.933 55.958 54.000 0.043 0.000 0.847 32 D CB -0.054 40.763 40.800 0.030 0.000 0.942 32 D HN 0.740 nan 8.370 nan 0.000 0.467 33 D N -0.338 120.081 120.400 0.033 0.000 2.491 33 D HA 0.262 4.902 4.640 0.000 0.000 0.228 33 D C 0.282 176.600 176.300 0.030 0.000 1.183 33 D CA -0.438 53.576 54.000 0.024 0.000 0.827 33 D CB -0.415 40.396 40.800 0.018 0.000 0.989 33 D HN -0.003 nan 8.370 nan 0.000 0.494 34 A N 0.522 123.374 122.820 0.054 0.000 2.366 34 A HA 0.551 4.871 4.320 0.000 0.000 0.250 34 A C 0.705 178.309 177.584 0.033 0.000 1.099 34 A CA 0.026 52.112 52.037 0.082 0.000 0.794 34 A CB 0.127 19.270 19.000 0.239 0.000 1.056 34 A HN 0.414 nan 8.150 nan 0.000 0.499 35 T N -2.306 112.273 114.554 0.042 0.000 2.893 35 T HA 0.631 4.981 4.350 0.000 0.000 0.291 35 T C -0.832 173.860 174.700 -0.014 0.000 1.028 35 T CA -0.699 61.393 62.100 -0.014 0.000 0.995 35 T CB 1.329 70.191 68.868 -0.011 0.000 1.051 35 T HN 0.671 nan 8.240 nan 0.000 0.470 36 V N 1.856 121.692 119.914 -0.130 0.000 2.540 36 V HA 0.570 4.690 4.120 0.000 0.000 0.302 36 V C -0.310 175.643 176.094 -0.236 0.000 1.035 36 V CA -0.704 61.479 62.300 -0.196 0.000 0.873 36 V CB 1.543 33.081 31.823 -0.474 0.000 0.992 36 V HN 1.061 nan 8.190 nan 0.000 0.428 37 E N 3.675 123.791 120.200 -0.141 0.000 2.186 37 E HA 0.435 4.785 4.350 0.000 0.000 0.255 37 E C -1.682 174.867 176.600 -0.084 0.000 0.881 37 E CA -0.376 55.954 56.400 -0.116 0.000 0.752 37 E CB 1.040 30.710 29.700 -0.049 0.000 1.176 37 E HN 0.702 nan 8.360 nan 0.000 0.421 38 D N 5.925 126.255 120.400 -0.115 0.000 2.764 38 D HA 0.245 4.885 4.640 0.000 0.000 0.227 38 D C -2.671 173.666 176.300 0.061 0.000 1.347 38 D CA -1.529 52.492 54.000 0.036 0.000 0.953 38 D CB 2.136 42.955 40.800 0.031 0.000 1.476 38 D HN 0.252 nan 8.370 nan 0.000 0.585 39 P HA 0.179 nan 4.420 nan 0.000 0.277 39 P C 0.102 177.324 177.300 -0.130 0.000 1.271 39 P CA -0.528 62.491 63.100 -0.134 0.000 0.795 39 P CB 0.893 32.223 31.700 -0.617 0.000 1.101 40 V N 0.350 120.179 119.914 -0.141 0.000 2.720 40 V HA 0.173 4.293 4.120 0.000 0.000 0.307 40 V C 1.857 177.880 176.094 -0.119 0.000 1.071 40 V CA 2.372 64.610 62.300 -0.104 0.000 1.199 40 V CB -0.543 31.223 31.823 -0.095 0.000 0.900 40 V HN 1.118 nan 8.190 nan 0.000 0.494 41 G N 3.790 112.538 108.800 -0.085 0.000 2.317 41 G HA2 -0.259 3.701 3.960 0.000 0.000 0.227 41 G HA3 -0.259 3.701 3.960 0.000 0.000 0.227 41 G C 0.549 175.409 174.900 -0.068 0.000 1.042 41 G CA 0.172 45.225 45.100 -0.078 0.000 0.623 41 G HN 0.802 nan 8.290 nan 0.000 0.509 42 S N 1.370 117.026 115.700 -0.073 0.000 2.572 42 S HA 0.393 4.863 4.470 0.000 0.000 0.267 42 S C 0.333 174.902 174.600 -0.053 0.000 1.361 42 S CA 0.022 58.187 58.200 -0.057 0.000 1.009 42 S CB 0.594 63.759 63.200 -0.058 0.000 0.888 42 S HN 0.495 nan 8.310 nan 0.000 0.553 43 E N 2.364 122.536 120.200 -0.046 0.000 2.415 43 E HA 0.170 4.520 4.350 0.000 0.000 0.260 43 E C -2.318 174.244 176.600 -0.064 0.000 1.016 43 E CA -0.972 55.401 56.400 -0.045 0.000 0.924 43 E CB -0.278 29.402 29.700 -0.034 0.000 0.961 43 E HN 0.210 nan 8.360 nan 0.000 0.459 44 P HA 0.094 nan 4.420 nan 0.000 0.271 44 P C -0.773 176.473 177.300 -0.090 0.000 1.220 44 P CA -0.135 62.915 63.100 -0.083 0.000 0.768 44 P CB 0.684 32.350 31.700 -0.055 0.000 0.848 45 R N 1.446 121.863 120.500 -0.138 0.000 2.357 45 R HA 0.594 4.934 4.340 0.000 0.000 0.296 45 R C 0.208 176.446 176.300 -0.103 0.000 1.052 45 R CA -0.230 55.798 56.100 -0.119 0.000 0.988 45 R CB 0.822 31.024 30.300 -0.164 0.000 1.025 45 R HN 0.296 nan 8.270 nan 0.000 0.469 46 S N 1.469 117.130 115.700 -0.065 0.000 2.532 46 S HA 0.733 5.203 4.470 0.000 0.000 0.299 46 S C -0.502 174.078 174.600 -0.034 0.000 1.105 46 S CA 0.259 58.431 58.200 -0.046 0.000 1.018 46 S CB 1.130 64.312 63.200 -0.030 0.000 1.021 46 S HN 0.960 nan 8.310 nan 0.000 0.483 47 G N 3.300 112.082 108.800 -0.029 0.000 2.730 47 G HA2 -0.182 3.779 3.960 0.000 0.000 0.686 47 G HA3 -0.182 3.779 3.960 0.000 0.000 0.686 47 G C 0.493 175.380 174.900 -0.022 0.000 1.343 47 G CA -0.153 44.938 45.100 -0.015 0.000 0.826 47 G HN 0.811 nan 8.290 nan 0.000 0.582 48 T N 0.998 115.550 114.554 -0.004 0.000 2.684 48 T HA 0.006 4.356 4.350 0.000 0.000 0.267 48 T C 2.932 177.636 174.700 0.006 0.000 1.036 48 T CA 3.151 65.252 62.100 0.003 0.000 1.148 48 T CB -0.546 68.334 68.868 0.020 0.000 0.863 48 T HN 1.682 nan 8.240 nan 0.000 0.436 49 A N 1.605 124.429 122.820 0.007 0.000 1.858 49 A HA 0.118 4.438 4.320 0.000 0.000 0.216 49 A C 2.690 180.282 177.584 0.015 0.000 1.190 49 A CA 1.989 54.033 52.037 0.012 0.000 0.617 49 A CB -1.252 17.753 19.000 0.008 0.000 0.827 49 A HN 0.523 nan 8.150 nan 0.000 0.443 50 A N -0.372 122.449 122.820 0.003 0.000 1.933 50 A HA -0.065 4.255 4.320 0.000 0.000 0.218 50 A C 2.133 179.727 177.584 0.016 0.000 1.175 50 A CA 1.545 53.584 52.037 0.003 0.000 0.628 50 A CB -0.571 18.418 19.000 -0.019 0.000 0.814 50 A HN 0.516 nan 8.150 nan 0.000 0.444 51 I N -1.498 119.065 120.570 -0.011 0.000 2.286 51 I HA -0.198 3.972 4.170 0.000 0.000 0.245 51 I C 2.760 178.965 176.117 0.146 0.000 1.104 51 I CA 1.059 62.356 61.300 -0.006 0.000 1.397 51 I CB -0.337 37.552 38.000 -0.186 0.000 1.072 51 I HN 0.294 nan 8.210 nan 0.000 0.417 52 R N 0.598 121.156 120.500 0.097 0.000 2.083 52 R HA -0.240 4.100 4.340 0.000 0.000 0.237 52 R C 2.292 178.655 176.300 0.105 0.000 1.137 52 R CA 1.865 58.034 56.100 0.116 0.000 0.951 52 R CB -0.243 30.095 30.300 0.064 0.000 0.851 52 R HN 0.385 nan 8.270 nan 0.000 0.434 53 E N -0.365 119.876 120.200 0.070 0.000 2.051 53 E HA -0.226 4.124 4.350 0.000 0.000 0.192 53 E C 1.784 178.396 176.600 0.019 0.000 0.991 53 E CA 1.222 57.644 56.400 0.038 0.000 0.799 53 E CB -0.158 29.560 29.700 0.030 0.000 0.748 53 E HN 0.236 nan 8.360 nan 0.000 0.449 54 F N 0.448 120.335 119.950 -0.106 0.000 2.065 54 F HA -0.283 4.245 4.527 0.000 0.000 0.298 54 F C 1.806 177.460 175.800 -0.242 0.000 1.112 54 F CA 1.752 59.624 58.000 -0.213 0.000 1.212 54 F CB -0.560 38.239 39.000 -0.334 0.000 0.975 54 F HN 0.077 nan 8.300 nan 0.000 0.476 55 Y N 0.177 120.408 120.300 -0.116 0.000 2.314 55 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 55 Y C 2.589 178.379 175.900 -0.184 0.000 1.129 55 Y CA 0.989 58.973 58.100 -0.193 0.000 1.201 55 Y CB -1.277 37.198 38.460 0.024 0.000 0.999 55 Y HN 0.179 nan 8.280 nan 0.000 0.541 56 A N 0.526 123.351 122.820 0.008 0.000 1.908 56 A HA -0.225 4.096 4.320 0.000 0.000 0.218 56 A C 2.055 179.580 177.584 -0.099 0.000 1.181 56 A CA 2.050 54.071 52.037 -0.027 0.000 0.627 56 A CB -0.633 18.362 19.000 -0.010 0.000 0.818 56 A HN 0.418 nan 8.150 nan 0.000 0.445 57 N N 0.298 118.899 118.700 -0.165 0.000 2.142 57 N HA -0.078 4.662 4.740 0.000 0.000 0.186 57 N C 1.910 177.257 175.510 -0.272 0.000 1.023 57 N CA 1.512 54.439 53.050 -0.205 0.000 0.852 57 N CB -0.544 37.820 38.487 -0.205 0.000 0.998 57 N HN 0.436 nan 8.380 nan 0.000 0.424 58 S N 0.968 116.432 115.700 -0.393 0.000 2.400 58 S HA -0.019 4.451 4.470 0.000 0.000 0.232 58 S C 1.798 176.268 174.600 -0.216 0.000 1.025 58 S CA 0.712 58.696 58.200 -0.361 0.000 0.993 58 S CB -0.145 62.813 63.200 -0.403 0.000 0.808 58 S HN 0.291 nan 8.310 nan 0.000 0.478 59 L N 0.675 121.814 121.223 -0.140 0.000 2.591 59 L HA 0.162 4.502 4.340 0.000 0.000 0.228 59 L C 1.799 178.620 176.870 -0.083 0.000 1.133 59 L CA 0.224 55.014 54.840 -0.082 0.000 0.880 59 L CB -0.187 41.851 42.059 -0.036 0.000 1.033 59 L HN 0.184 nan 8.230 nan 0.000 0.450 60 K N 0.340 120.671 120.400 -0.115 0.000 2.281 60 K HA -0.034 4.286 4.320 0.000 0.000 0.203 60 K C 0.432 176.981 176.600 -0.084 0.000 1.046 60 K CA 0.824 57.053 56.287 -0.098 0.000 0.938 60 K CB 0.043 32.469 32.500 -0.123 0.000 0.737 60 K HN 0.271 nan 8.250 nan 0.000 0.458 61 L N 1.817 122.973 121.223 -0.112 0.000 2.325 61 L HA 0.336 4.677 4.340 0.000 0.000 0.278 61 L C -2.370 174.491 176.870 -0.016 0.000 1.023 61 L CA -2.664 52.142 54.840 -0.057 0.000 0.811 61 L CB 1.261 43.254 42.059 -0.111 0.000 1.249 61 L HN -0.157 nan 8.230 nan 0.000 0.431 62 P HA 0.218 nan 4.420 nan 0.000 0.271 62 P C -1.041 176.307 177.300 0.080 0.000 1.220 62 P CA 0.013 63.140 63.100 0.044 0.000 0.768 62 P CB 0.607 32.338 31.700 0.051 0.000 0.848 63 L N 2.078 123.340 121.223 0.066 0.000 2.331 63 L HA 0.725 5.065 4.340 0.000 0.000 0.275 63 L C 0.413 177.338 176.870 0.091 0.000 1.022 63 L CA -1.063 53.841 54.840 0.106 0.000 0.812 63 L CB 1.795 43.903 42.059 0.081 0.000 1.257 63 L HN 0.311 nan 8.230 nan 0.000 0.435 64 A N 3.114 126.000 122.820 0.110 0.000 2.293 64 A HA 0.692 5.012 4.320 0.000 0.000 0.312 64 A C -0.691 176.959 177.584 0.110 0.000 1.309 64 A CA -0.445 51.642 52.037 0.083 0.000 0.839 64 A CB 0.917 19.956 19.000 0.064 0.000 1.155 64 A HN 0.393 nan 8.150 nan 0.000 0.501 65 V N 2.323 122.303 119.914 0.110 0.000 2.459 65 V HA 0.565 4.685 4.120 0.000 0.000 0.295 65 V C -0.012 176.170 176.094 0.148 0.000 1.029 65 V CA -0.436 61.967 62.300 0.171 0.000 0.874 65 V CB 1.530 33.439 31.823 0.145 0.000 0.985 65 V HN 0.949 nan 8.190 nan 0.000 0.438 66 E N 4.088 124.416 120.200 0.213 0.000 2.260 66 E HA 0.469 4.819 4.350 0.000 0.000 0.266 66 E C -1.325 175.417 176.600 0.237 0.000 0.887 66 E CA -0.707 55.792 56.400 0.166 0.000 0.777 66 E CB 1.612 31.381 29.700 0.115 0.000 1.205 66 E HN 0.655 nan 8.360 nan 0.000 0.414 67 L N 4.011 125.341 121.223 0.177 0.000 2.455 67 L HA 0.127 4.467 4.340 0.000 0.000 0.272 67 L C 1.310 178.282 176.870 0.170 0.000 1.174 67 L CA 0.428 55.392 54.840 0.208 0.000 0.869 67 L CB 0.747 42.865 42.059 0.099 0.000 1.130 67 L HN 0.789 nan 8.230 nan 0.000 0.474 68 T N -0.823 113.846 114.554 0.192 0.000 3.023 68 T HA 0.240 4.590 4.350 0.000 0.000 0.253 68 T C 0.506 175.262 174.700 0.094 0.000 1.038 68 T CA -0.112 62.059 62.100 0.119 0.000 0.962 68 T CB 0.420 69.347 68.868 0.099 0.000 1.018 68 T HN 0.600 nan 8.240 nan 0.000 0.521 69 Q N 0.734 120.600 119.800 0.111 0.000 2.590 69 Q HA 0.309 4.649 4.340 0.000 0.000 0.295 69 Q C -1.239 174.813 176.000 0.085 0.000 0.973 69 Q CA -1.129 54.725 55.803 0.085 0.000 0.768 69 Q CB 2.147 30.935 28.738 0.085 0.000 1.479 69 Q HN 0.574 nan 8.270 nan 0.000 0.419 70 E N 0.131 120.368 120.200 0.061 0.000 2.436 70 E HA 0.145 4.495 4.350 0.000 0.000 0.262 70 E C -0.561 176.079 176.600 0.067 0.000 1.063 70 E CA -0.214 56.215 56.400 0.048 0.000 0.944 70 E CB 0.468 30.189 29.700 0.034 0.000 0.950 70 E HN 0.157 nan 8.360 nan 0.000 0.444 71 V N 2.303 122.244 119.914 0.045 0.000 2.686 71 V HA 0.167 4.287 4.120 0.000 0.000 0.295 71 V C 0.232 176.359 176.094 0.055 0.000 1.055 71 V CA -0.370 61.965 62.300 0.057 0.000 1.050 71 V CB 0.899 32.711 31.823 -0.018 0.000 0.984 71 V HN 0.578 nan 8.190 nan 0.000 0.482 72 R N 2.841 123.390 120.500 0.082 0.000 2.295 72 R HA 0.756 5.096 4.340 0.000 0.000 0.324 72 R C -0.405 175.930 176.300 0.057 0.000 0.968 72 R CA -0.107 56.033 56.100 0.066 0.000 0.837 72 R CB 1.530 31.880 30.300 0.084 0.000 1.133 72 R HN 0.916 nan 8.270 nan 0.000 0.450 73 A N 1.871 124.708 122.820 0.028 0.000 2.398 73 A HA 0.796 5.116 4.320 0.000 0.000 0.301 73 A C -1.383 176.204 177.584 0.005 0.000 1.041 73 A CA -0.789 51.252 52.037 0.007 0.000 0.711 73 A CB 1.743 20.716 19.000 -0.045 0.000 1.240 73 A HN 0.493 nan 8.150 nan 0.000 0.420 74 V N 1.658 121.582 119.914 0.016 0.000 3.167 74 V HA 0.664 4.784 4.120 0.000 0.000 0.293 74 V C 0.599 176.710 176.094 0.029 0.000 1.379 74 V CA 0.847 63.158 62.300 0.019 0.000 1.019 74 V CB 1.326 33.169 31.823 0.034 0.000 1.115 74 V HN 3.030 nan 8.190 nan 0.000 0.442 75 A N 4.745 127.578 122.820 0.021 0.000 5.308 75 A HA -0.252 4.068 4.320 0.000 0.000 0.321 75 A C 0.653 178.253 177.584 0.028 0.000 1.849 75 A CA 1.758 53.813 52.037 0.030 0.000 0.713 75 A CB -1.673 17.358 19.000 0.052 0.000 1.360 75 A HN 1.424 nan 8.150 nan 0.000 0.384 76 N N 2.335 121.077 118.700 0.069 0.000 2.458 76 N HA 0.360 5.100 4.740 0.000 0.000 0.274 76 N C -0.552 175.077 175.510 0.198 0.000 1.242 76 N CA 0.520 53.636 53.050 0.110 0.000 0.904 76 N CB 0.571 39.133 38.487 0.126 0.000 1.206 76 N HN 0.639 nan 8.380 nan 0.000 0.510 77 E N -0.103 120.186 120.200 0.149 0.000 2.383 77 E HA 0.748 5.098 4.350 0.000 0.000 0.275 77 E C -1.262 175.403 176.600 0.108 0.000 0.918 77 E CA -0.925 55.566 56.400 0.152 0.000 0.764 77 E CB 2.475 32.271 29.700 0.159 0.000 1.252 77 E HN 0.130 nan 8.360 nan 0.000 0.449 78 A N 0.958 123.832 122.820 0.089 0.000 2.475 78 A HA 0.907 5.227 4.320 0.000 0.000 0.301 78 A C -1.550 176.062 177.584 0.048 0.000 1.059 78 A CA -0.393 51.713 52.037 0.115 0.000 0.710 78 A CB 1.824 20.967 19.000 0.240 0.000 1.288 78 A HN 0.560 nan 8.150 nan 0.000 0.408 79 A N 0.736 123.640 122.820 0.139 0.000 2.475 79 A HA 0.959 5.279 4.320 0.000 0.000 0.301 79 A C -1.024 176.723 177.584 0.273 0.000 1.059 79 A CA -0.514 51.611 52.037 0.146 0.000 0.710 79 A CB 0.884 19.978 19.000 0.157 0.000 1.288 79 A HN 1.934 nan 8.150 nan 0.000 0.408 80 F N -0.945 118.998 119.950 -0.011 0.000 2.631 80 F HA 0.869 5.396 4.527 0.000 0.000 0.308 80 F C -0.242 175.679 175.800 0.201 0.000 1.097 80 F CA -1.166 56.858 58.000 0.041 0.000 0.952 80 F CB 1.272 40.238 39.000 -0.056 0.000 1.307 80 F HN 0.849 nan 8.300 nan 0.000 0.450 81 A N 2.480 125.519 122.820 0.365 0.000 2.337 81 A HA 0.979 5.299 4.320 0.000 0.000 0.329 81 A C -1.343 176.527 177.584 0.476 0.000 1.146 81 A CA -0.597 51.619 52.037 0.297 0.000 0.800 81 A CB 1.026 20.119 19.000 0.155 0.000 1.220 81 A HN 1.505 nan 8.150 nan 0.000 0.472 82 F N -1.041 118.973 119.950 0.106 0.000 2.900 82 F HA 0.735 5.262 4.527 0.000 0.000 0.321 82 F C -0.579 175.270 175.800 0.081 0.000 1.160 82 F CA -0.320 57.758 58.000 0.130 0.000 0.890 82 F CB 0.874 40.019 39.000 0.242 0.000 1.334 82 F HN 0.743 nan 8.300 nan 0.000 0.459 83 T N -0.070 114.539 114.554 0.091 0.000 2.907 83 T HA 0.782 5.133 4.350 0.000 0.000 0.292 83 T C -1.109 173.656 174.700 0.107 0.000 1.043 83 T CA -0.499 61.567 62.100 -0.058 0.000 1.003 83 T CB 1.529 70.395 68.868 -0.002 0.000 1.084 83 T HN 1.674 nan 8.240 nan 0.000 0.483 84 V N -0.514 119.421 119.914 0.034 0.000 2.483 84 V HA 0.797 4.917 4.120 0.000 0.000 0.297 84 V C -0.450 175.708 176.094 0.105 0.000 1.027 84 V CA -0.791 61.603 62.300 0.156 0.000 0.855 84 V CB 1.256 33.203 31.823 0.206 0.000 0.995 84 V HN 1.002 nan 8.190 nan 0.000 0.424 85 S N 5.563 121.328 115.700 0.108 0.000 2.473 85 S HA 0.939 5.409 4.470 0.000 0.000 0.307 85 S C -0.655 174.010 174.600 0.109 0.000 1.094 85 S CA -0.505 57.689 58.200 -0.009 0.000 1.070 85 S CB 1.182 64.372 63.200 -0.016 0.000 1.019 85 S HN 0.945 nan 8.310 nan 0.000 0.480 86 F N -0.130 119.832 119.950 0.020 0.000 2.664 86 F HA 0.839 5.366 4.527 0.000 0.000 0.317 86 F C -0.630 175.198 175.800 0.046 0.000 1.108 86 F CA -1.135 56.882 58.000 0.029 0.000 0.957 86 F CB 1.304 40.316 39.000 0.020 0.000 1.365 86 F HN 0.489 nan 8.300 nan 0.000 0.475 87 E N 0.569 120.938 120.200 0.283 0.000 2.292 87 E HA 0.421 4.771 4.350 0.000 0.000 0.272 87 E C -2.479 174.307 176.600 0.310 0.000 0.881 87 E CA -0.838 55.670 56.400 0.181 0.000 0.754 87 E CB 2.583 32.336 29.700 0.088 0.000 1.201 87 E HN 0.729 nan 8.360 nan 0.000 0.425 88 Y N 4.030 124.411 120.300 0.134 0.000 2.354 88 Y HA 0.187 4.737 4.550 0.000 0.000 0.330 88 Y C -0.781 175.156 175.900 0.063 0.000 1.011 88 Y CA -0.649 57.514 58.100 0.105 0.000 1.099 88 Y CB 1.261 39.798 38.460 0.129 0.000 1.179 88 Y HN 0.593 nan 8.280 nan 0.000 0.442 89 Q N 4.513 124.034 119.800 -0.466 0.000 2.451 89 Q HA -0.217 4.123 4.340 0.000 0.000 0.305 89 Q C 1.072 176.976 176.000 -0.161 0.000 1.345 89 Q CA 1.563 57.135 55.803 -0.385 0.000 0.854 89 Q CB -1.800 26.614 28.738 -0.540 0.000 1.162 89 Q HN 1.604 nan 8.270 nan 0.000 0.440 90 G N -0.402 108.348 108.800 -0.083 0.000 2.179 90 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 90 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 90 G C 0.117 175.004 174.900 -0.021 0.000 0.977 90 G CA 0.474 45.549 45.100 -0.042 0.000 0.641 90 G HN 0.354 nan 8.290 nan 0.000 0.533 91 R N 0.678 121.175 120.500 -0.005 0.000 2.265 91 R HA 0.443 4.783 4.340 0.000 0.000 0.328 91 R C -0.052 176.252 176.300 0.008 0.000 0.969 91 R CA -0.615 55.492 56.100 0.010 0.000 0.832 91 R CB 1.146 31.467 30.300 0.035 0.000 1.139 91 R HN 0.162 nan 8.270 nan 0.000 0.457 92 K N 1.900 122.277 120.400 -0.038 0.000 2.172 92 K HA 0.296 4.616 4.320 0.000 0.000 0.276 92 K C -0.313 176.170 176.600 -0.196 0.000 1.013 92 K CA -0.206 56.018 56.287 -0.106 0.000 0.913 92 K CB 1.729 34.180 32.500 -0.081 0.000 1.055 92 K HN 0.386 nan 8.250 nan 0.000 0.461 93 T N 1.179 115.471 114.554 -0.437 0.000 2.876 93 T HA 0.376 4.726 4.350 0.000 0.000 0.289 93 T C -0.864 173.511 174.700 -0.543 0.000 1.014 93 T CA -0.695 61.086 62.100 -0.532 0.000 0.986 93 T CB 1.735 70.072 68.868 -0.885 0.000 1.021 93 T HN 0.178 nan 8.240 nan 0.000 0.458 94 V N 3.057 122.813 119.914 -0.263 0.000 2.443 94 V HA 0.473 4.593 4.120 0.000 0.000 0.293 94 V C -0.328 175.729 176.094 -0.061 0.000 1.021 94 V CA -0.774 61.440 62.300 -0.143 0.000 0.848 94 V CB 1.668 33.458 31.823 -0.056 0.000 0.998 94 V HN 0.729 nan 8.190 nan 0.000 0.424 95 V N 3.546 123.403 119.914 -0.095 0.000 2.472 95 V HA 0.775 4.895 4.120 0.000 0.000 0.290 95 V C 0.498 176.485 176.094 -0.178 0.000 1.037 95 V CA -0.391 61.831 62.300 -0.131 0.000 0.908 95 V CB 1.799 33.482 31.823 -0.233 0.000 0.985 95 V HN 0.972 nan 8.190 nan 0.000 0.454 96 A N 6.706 129.444 122.820 -0.137 0.000 2.664 96 A HA 0.804 5.124 4.320 0.000 0.000 0.338 96 A C -2.723 174.714 177.584 -0.246 0.000 1.280 96 A CA -1.414 50.507 52.037 -0.193 0.000 0.809 96 A CB 0.339 19.334 19.000 -0.008 0.000 1.114 96 A HN 0.639 nan 8.150 nan 0.000 0.479 97 P HA 0.614 nan 4.420 nan 0.000 0.281 97 P C -0.595 176.560 177.300 -0.242 0.000 1.281 97 P CA -0.543 62.370 63.100 -0.311 0.000 0.811 97 P CB 1.042 32.488 31.700 -0.422 0.000 1.154 98 I N 1.496 122.046 120.570 -0.034 0.000 2.418 98 I HA 0.327 4.497 4.170 0.000 0.000 0.287 98 I C -0.227 175.864 176.117 -0.042 0.000 1.008 98 I CA -0.586 60.703 61.300 -0.019 0.000 1.104 98 I CB 1.430 39.434 38.000 0.008 0.000 1.264 98 I HN 0.190 nan 8.210 nan 0.000 0.438 99 N N 4.113 122.639 118.700 -0.290 0.000 2.456 99 N HA 0.364 5.105 4.740 0.000 0.000 0.296 99 N C -0.887 174.357 175.510 -0.443 0.000 1.102 99 N CA -0.427 52.342 53.050 -0.469 0.000 0.924 99 N CB 1.091 38.970 38.487 -1.014 0.000 1.186 99 N HN 0.472 nan 8.380 nan 0.000 0.492 100 H N 1.999 120.926 119.070 -0.239 0.000 2.609 100 H HA 0.373 4.929 4.556 0.000 0.000 0.344 100 H C -1.236 174.158 175.328 0.111 0.000 1.040 100 H CA -0.376 55.639 56.048 -0.054 0.000 1.216 100 H CB 0.479 30.250 29.762 0.016 0.000 1.529 100 H HN 0.274 nan 8.280 nan 0.000 0.519 101 F N 3.499 123.261 119.950 -0.313 0.000 2.443 101 F HA 0.423 4.950 4.527 0.000 0.000 0.335 101 F C 0.669 176.246 175.800 -0.371 0.000 1.104 101 F CA -0.855 56.959 58.000 -0.310 0.000 1.013 101 F CB 1.333 40.132 39.000 -0.335 0.000 1.136 101 F HN 0.440 nan 8.300 nan 0.000 0.470 102 R N 2.739 123.216 120.500 -0.039 0.000 2.514 102 R HA 0.632 4.972 4.340 0.000 0.000 0.301 102 R C -1.728 174.493 176.300 -0.132 0.000 0.962 102 R CA -0.378 55.752 56.100 0.049 0.000 0.882 102 R CB 0.823 31.219 30.300 0.160 0.000 1.143 102 R HN 0.407 nan 8.270 nan 0.000 0.452 103 F N 2.653 122.591 119.950 -0.021 0.000 2.458 103 F HA 0.327 4.854 4.527 0.000 0.000 0.330 103 F C 0.563 176.356 175.800 -0.012 0.000 1.082 103 F CA -0.707 57.267 58.000 -0.043 0.000 0.995 103 F CB 1.312 40.300 39.000 -0.021 0.000 1.170 103 F HN 0.632 nan 8.300 nan 0.000 0.478 104 N N 0.102 118.890 118.700 0.147 0.000 2.448 104 N HA 0.307 5.047 4.740 0.000 0.000 0.274 104 N C 1.066 176.635 175.510 0.098 0.000 1.239 104 N CA -0.259 52.849 53.050 0.096 0.000 0.982 104 N CB 0.060 38.576 38.487 0.048 0.000 1.199 104 N HN 0.624 nan 8.380 nan 0.000 0.576 105 G N -1.106 107.726 108.800 0.054 0.000 2.442 105 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 105 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 105 G C 1.145 176.050 174.900 0.009 0.000 1.141 105 G CA 1.046 46.162 45.100 0.027 0.000 0.763 105 G HN 0.819 nan 8.290 nan 0.000 0.554 106 A N -0.268 122.562 122.820 0.016 0.000 2.235 106 A HA 0.442 4.762 4.320 0.000 0.000 0.208 106 A C 2.044 179.628 177.584 -0.000 0.000 1.172 106 A CA 1.320 53.355 52.037 -0.004 0.000 0.786 106 A CB -0.558 18.444 19.000 0.004 0.000 0.804 106 A HN 1.640 nan 8.150 nan 0.000 0.479 107 G N -1.076 107.766 108.800 0.071 0.000 2.143 107 G HA2 -0.211 3.749 3.960 0.000 0.000 0.249 107 G HA3 -0.211 3.749 3.960 0.000 0.000 0.249 107 G C 0.070 175.219 174.900 0.415 0.000 0.981 107 G CA 0.417 45.635 45.100 0.197 0.000 0.665 107 G HN 0.405 nan 8.290 nan 0.000 0.528 108 K N 0.150 120.668 120.400 0.196 0.000 2.118 108 K HA 0.632 4.952 4.320 0.000 0.000 0.254 108 K C 0.493 176.954 176.600 -0.232 0.000 0.961 108 K CA -0.804 55.486 56.287 0.006 0.000 0.876 108 K CB 2.075 34.563 32.500 -0.021 0.000 1.077 108 K HN 0.084 nan 8.250 nan 0.000 0.440 109 V N 2.918 122.443 119.914 -0.648 0.000 2.508 109 V HA -0.003 4.117 4.120 0.000 0.000 0.281 109 V C 1.456 177.293 176.094 -0.427 0.000 1.041 109 V CA -0.132 61.566 62.300 -1.003 0.000 1.016 109 V CB 0.847 31.624 31.823 -1.742 0.000 0.984 109 V HN 0.649 nan 8.190 nan 0.000 0.478 110 V N 1.618 121.373 119.914 -0.266 0.000 3.565 110 V HA 0.341 4.461 4.120 0.000 0.000 0.260 110 V C 0.708 176.805 176.094 0.005 0.000 1.231 110 V CA 0.605 62.868 62.300 -0.061 0.000 1.100 110 V CB 0.569 32.380 31.823 -0.020 0.000 0.807 110 V HN 0.695 nan 8.190 nan 0.000 0.454 111 S N 0.897 116.580 115.700 -0.028 0.000 2.566 111 S HA 0.677 5.147 4.470 0.000 0.000 0.273 111 S C -1.188 173.500 174.600 0.147 0.000 1.157 111 S CA -0.533 57.716 58.200 0.082 0.000 0.938 111 S CB 1.746 65.004 63.200 0.097 0.000 1.087 111 S HN 0.388 nan 8.310 nan 0.000 0.474 112 M N 4.855 124.608 119.600 0.255 0.000 2.321 112 M HA 0.578 5.058 4.480 0.000 0.000 0.315 112 M C -1.695 174.744 176.300 0.231 0.000 1.052 112 M CA -0.256 55.269 55.300 0.374 0.000 0.936 112 M CB 1.641 34.581 32.600 0.566 0.000 1.639 112 M HN 0.818 nan 8.290 nan 0.000 0.433 113 R N 3.002 123.636 120.500 0.222 0.000 2.513 113 R HA 0.728 5.069 4.340 0.000 0.000 0.301 113 R C -0.985 175.397 176.300 0.136 0.000 0.968 113 R CA -0.632 55.549 56.100 0.134 0.000 0.872 113 R CB 2.098 32.458 30.300 0.100 0.000 1.177 113 R HN 0.788 nan 8.270 nan 0.000 0.444 114 A N 4.357 127.276 122.820 0.165 0.000 2.249 114 A HA 0.406 4.726 4.320 0.000 0.000 0.314 114 A C -0.701 177.035 177.584 0.252 0.000 1.290 114 A CA -0.538 51.663 52.037 0.272 0.000 0.893 114 A CB 0.458 19.733 19.000 0.459 0.000 1.165 114 A HN 0.704 nan 8.150 nan 0.000 0.530 115 L N 4.685 126.033 121.223 0.209 0.000 2.280 115 L HA 0.818 5.159 4.340 0.000 0.000 0.287 115 L C -1.278 175.723 176.870 0.219 0.000 1.023 115 L CA -0.565 54.336 54.840 0.102 0.000 0.819 115 L CB 0.455 42.534 42.059 0.034 0.000 1.212 115 L HN 0.765 nan 8.230 nan 0.000 0.420 116 F N 2.512 122.448 119.950 -0.024 0.000 2.703 116 F HA 0.845 5.372 4.527 0.000 0.000 0.308 116 F C -0.429 175.353 175.800 -0.029 0.000 1.126 116 F CA -0.639 57.338 58.000 -0.038 0.000 0.959 116 F CB 0.641 39.609 39.000 -0.052 0.000 1.297 116 F HN 0.398 nan 8.300 nan 0.000 0.441 117 G N 0.660 109.458 108.800 -0.004 0.000 3.108 117 G HA2 0.461 4.421 3.960 0.000 0.000 0.268 117 G HA3 0.461 4.421 3.960 0.000 0.000 0.268 117 G C -0.291 174.630 174.900 0.035 0.000 1.361 117 G CA -0.707 44.344 45.100 -0.083 0.000 1.047 117 G HN 0.616 nan 8.290 nan 0.000 0.540 118 E N -0.060 120.136 120.200 -0.007 0.000 2.204 118 E HA -0.084 4.266 4.350 0.000 0.000 0.195 118 E C 2.140 178.707 176.600 -0.053 0.000 0.990 118 E CA 0.610 57.009 56.400 -0.002 0.000 0.821 118 E CB 0.053 29.747 29.700 -0.010 0.000 0.750 118 E HN 0.334 nan 8.360 nan 0.000 0.477 119 K N 0.692 121.063 120.400 -0.049 0.000 2.280 119 K HA -0.072 4.248 4.320 0.000 0.000 0.202 119 K C 1.058 177.550 176.600 -0.180 0.000 1.047 119 K CA 0.610 56.852 56.287 -0.076 0.000 0.942 119 K CB -0.248 32.243 32.500 -0.015 0.000 0.739 119 K HN 0.191 nan 8.250 nan 0.000 0.457 120 N N 0.125 118.753 118.700 -0.120 0.000 2.322 120 N HA 0.103 4.843 4.740 0.000 0.000 0.194 120 N C -0.151 175.166 175.510 -0.321 0.000 1.126 120 N CA 0.058 53.036 53.050 -0.120 0.000 0.845 120 N CB 0.379 38.919 38.487 0.089 0.000 0.976 120 N HN 0.045 nan 8.380 nan 0.000 0.475 121 I N 1.413 121.744 120.570 -0.399 0.000 2.330 121 I HA 0.226 4.396 4.170 0.000 0.000 0.289 121 I C -0.278 175.582 176.117 -0.428 0.000 1.001 121 I CA -0.548 60.585 61.300 -0.278 0.000 1.193 121 I CB 0.570 38.536 38.000 -0.057 0.000 1.345 121 I HN 0.146 nan 8.210 nan 0.000 0.461 122 H N 3.992 123.030 119.070 -0.054 0.000 2.797 122 H HA 0.576 5.133 4.556 0.000 0.000 0.372 122 H C -0.167 175.111 175.328 -0.083 0.000 1.168 122 H CA -0.812 55.203 56.048 -0.055 0.000 1.163 122 H CB 2.058 31.785 29.762 -0.058 0.000 1.778 122 H HN 0.655 nan 8.280 nan 0.000 0.551 123 A N 1.067 123.927 122.820 0.066 0.000 2.429 123 A HA 0.426 4.746 4.320 0.000 0.000 0.242 123 A C 0.992 178.564 177.584 -0.019 0.000 1.088 123 A CA 0.411 52.448 52.037 0.001 0.000 0.784 123 A CB -0.195 18.808 19.000 0.005 0.000 1.038 123 A HN 0.753 nan 8.150 nan 0.000 0.501 124 G N 0.000 108.771 108.800 -0.049 0.000 5.446 124 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 124 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 124 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 124 G HN 0.000 nan 8.290 nan 0.000 0.925