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 2pqr_1_B DATA FIRST_RESID 5 DATA SEQUENCE DFWPTLKDAY EPLYPQQLEI LRQQVVSEGG PTATIQSRFN YAWGLIKSTD DATA SEQUENCE VNDERLGVKI LTDIYKEAES RRRECLYYLT IGCYKLGEYS MAKRYVDTLF DATA SEQUENCE EHERNNKQVG ALKSMVEDKI QKET 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 175.961 176.300 -0.565 0.000 2.045 5 D CA 0.000 53.502 54.000 -0.829 0.000 0.868 5 D CB 0.000 39.621 40.800 -1.966 0.000 0.688 6 F N 3.344 123.098 119.950 -0.326 0.000 2.541 6 F HA 0.330 4.856 4.527 -0.001 0.000 0.347 6 F C -0.925 174.960 175.800 0.142 0.000 1.242 6 F CA -0.430 57.515 58.000 -0.092 0.000 1.123 6 F CB 0.072 39.059 39.000 -0.021 0.000 1.354 6 F HN 0.187 nan 8.300 nan 0.000 0.621 7 W N 6.570 127.698 121.300 -0.287 0.000 2.706 7 W HA 0.447 5.106 4.660 -0.001 0.000 0.346 7 W C -2.111 174.277 176.519 -0.218 0.000 1.071 7 W CA -2.782 54.413 57.345 -0.250 0.000 1.206 7 W CB 0.555 29.815 29.460 -0.334 0.000 1.413 7 W HN 0.297 nan 8.180 nan 0.000 0.542 8 P HA 0.131 nan 4.420 nan 0.000 0.272 8 P C 0.075 177.584 177.300 0.348 0.000 1.230 8 P CA 0.078 63.275 63.100 0.161 0.000 0.788 8 P CB 0.889 32.700 31.700 0.184 0.000 0.949 9 T N -1.724 112.995 114.554 0.274 0.000 2.881 9 T HA 0.272 4.621 4.350 -0.002 0.000 0.278 9 T C 1.545 176.392 174.700 0.246 0.000 0.982 9 T CA -0.859 61.396 62.100 0.259 0.000 0.989 9 T CB 0.426 69.406 68.868 0.188 0.000 1.058 9 T HN 0.217 nan 8.240 nan 0.000 0.529 10 L N 0.369 121.695 121.223 0.172 0.000 2.081 10 L HA -0.124 4.215 4.340 -0.002 0.000 0.212 10 L C 2.954 179.985 176.870 0.268 0.000 1.080 10 L CA 1.819 56.758 54.840 0.165 0.000 0.754 10 L CB -0.475 41.604 42.059 0.034 0.000 0.893 10 L HN 0.882 nan 8.230 nan 0.000 0.433 11 K N 0.029 120.545 120.400 0.194 0.000 2.032 11 K HA -0.241 4.078 4.320 -0.002 0.000 0.209 11 K C 1.681 178.408 176.600 0.212 0.000 1.048 11 K CA 2.004 58.402 56.287 0.185 0.000 0.927 11 K CB -0.084 32.489 32.500 0.122 0.000 0.712 11 K HN 0.226 nan 8.250 nan 0.000 0.441 12 D N 0.385 120.910 120.400 0.209 0.000 2.133 12 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 12 D C 1.736 178.150 176.300 0.190 0.000 0.997 12 D CA 1.608 55.739 54.000 0.218 0.000 0.840 12 D CB -0.250 40.715 40.800 0.274 0.000 0.947 12 D HN 0.445 nan 8.370 nan 0.000 0.452 13 A N -0.571 122.365 122.820 0.192 0.000 2.066 13 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 13 A C 1.541 178.984 177.584 -0.234 0.000 1.157 13 A CA 0.723 52.721 52.037 -0.066 0.000 0.670 13 A CB -0.612 18.356 19.000 -0.053 0.000 0.804 13 A HN 0.277 nan 8.150 nan 0.000 0.453 14 Y N -0.702 119.587 120.300 -0.019 0.000 2.466 14 Y HA 0.218 4.767 4.550 -0.002 0.000 0.272 14 Y C 0.666 176.556 175.900 -0.016 0.000 1.169 14 Y CA 0.156 58.245 58.100 -0.018 0.000 1.285 14 Y CB 0.372 38.843 38.460 0.018 0.000 1.078 14 Y HN 0.273 nan 8.280 nan 0.000 0.523 15 E N 2.285 122.534 120.200 0.082 0.000 2.044 15 E HA 0.227 4.576 4.350 -0.002 0.000 0.282 15 E C -2.683 173.914 176.600 -0.006 0.000 1.031 15 E CA -2.958 53.477 56.400 0.058 0.000 0.824 15 E CB 0.599 30.342 29.700 0.072 0.000 1.076 15 E HN -0.025 nan 8.360 nan 0.000 0.395 16 P HA 0.116 nan 4.420 nan 0.000 0.274 16 P C -0.513 176.789 177.300 0.003 0.000 1.246 16 P CA -0.265 62.820 63.100 -0.024 0.000 0.795 16 P CB 0.657 32.360 31.700 0.005 0.000 1.006 17 L N 0.434 121.653 121.223 -0.008 0.000 2.439 17 L HA 0.291 4.630 4.340 -0.002 0.000 0.259 17 L C 0.538 177.493 176.870 0.142 0.000 1.129 17 L CA -0.912 53.937 54.840 0.015 0.000 0.803 17 L CB -0.019 42.041 42.059 0.001 0.000 1.161 17 L HN 0.281 nan 8.230 nan 0.000 0.462 18 Y N 1.104 121.408 120.300 0.006 0.000 2.480 18 Y HA 0.066 4.615 4.550 -0.001 0.000 0.338 18 Y C -1.311 174.591 175.900 0.004 0.000 1.220 18 Y CA -2.479 55.624 58.100 0.006 0.000 1.430 18 Y CB -0.293 38.174 38.460 0.011 0.000 1.311 18 Y HN 0.391 nan 8.280 nan 0.000 0.575 19 P HA -0.215 nan 4.420 nan 0.000 0.215 19 P C 1.478 178.828 177.300 0.084 0.000 1.153 19 P CA 1.900 65.048 63.100 0.079 0.000 0.853 19 P CB 0.177 31.896 31.700 0.033 0.000 0.788 20 Q N 0.258 120.118 119.800 0.100 0.000 2.170 20 Q HA -0.224 4.115 4.340 -0.002 0.000 0.203 20 Q C 1.844 177.894 176.000 0.082 0.000 0.976 20 Q CA 1.675 57.528 55.803 0.082 0.000 0.858 20 Q CB -1.183 27.604 28.738 0.082 0.000 0.907 20 Q HN 0.387 nan 8.270 nan 0.000 0.433 21 Q N 0.345 120.210 119.800 0.110 0.000 2.083 21 Q HA -0.050 4.289 4.340 -0.002 0.000 0.198 21 Q C 2.171 178.208 176.000 0.061 0.000 0.969 21 Q CA 1.098 56.943 55.803 0.070 0.000 0.838 21 Q CB -0.111 28.654 28.738 0.045 0.000 0.900 21 Q HN 0.251 nan 8.270 nan 0.000 0.436 22 L N 1.174 122.441 121.223 0.074 0.000 2.083 22 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 22 L C 2.048 178.963 176.870 0.075 0.000 1.083 22 L CA 1.776 56.672 54.840 0.094 0.000 0.752 22 L CB -0.351 41.763 42.059 0.091 0.000 0.899 22 L HN 0.117 nan 8.230 nan 0.000 0.433 23 E N -0.154 120.071 120.200 0.042 0.000 2.077 23 E HA -0.207 4.143 4.350 -0.002 0.000 0.193 23 E C 2.306 178.882 176.600 -0.041 0.000 0.989 23 E CA 1.695 58.093 56.400 -0.003 0.000 0.800 23 E CB -0.268 29.436 29.700 0.008 0.000 0.746 23 E HN 0.583 nan 8.360 nan 0.000 0.452 24 I N 0.751 121.313 120.570 -0.013 0.000 2.226 24 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 24 I C 2.415 178.503 176.117 -0.049 0.000 1.100 24 I CA 0.783 62.070 61.300 -0.022 0.000 1.374 24 I CB -0.218 37.785 38.000 0.006 0.000 1.057 24 I HN 0.052 nan 8.210 nan 0.000 0.413 25 L N 0.052 121.256 121.223 -0.031 0.000 2.046 25 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 25 L C 2.762 179.477 176.870 -0.260 0.000 1.077 25 L CA 1.301 56.117 54.840 -0.039 0.000 0.747 25 L CB -0.643 41.474 42.059 0.095 0.000 0.896 25 L HN 0.226 nan 8.230 nan 0.000 0.432 26 R N 0.297 120.505 120.500 -0.487 0.000 2.073 26 R HA -0.202 4.137 4.340 -0.002 0.000 0.234 26 R C 2.312 178.347 176.300 -0.443 0.000 1.134 26 R CA 1.697 57.233 56.100 -0.942 0.000 0.952 26 R CB -0.151 29.707 30.300 -0.736 0.000 0.850 26 R HN 0.422 nan 8.270 nan 0.000 0.433 27 Q N -0.203 119.452 119.800 -0.242 0.000 2.135 27 Q HA -0.248 4.091 4.340 -0.002 0.000 0.204 27 Q C 2.093 178.025 176.000 -0.112 0.000 0.981 27 Q CA 1.759 57.478 55.803 -0.140 0.000 0.856 27 Q CB -0.045 28.642 28.738 -0.085 0.000 0.902 27 Q HN 0.282 nan 8.270 nan 0.000 0.425 28 Q N 0.339 120.075 119.800 -0.107 0.000 2.124 28 Q HA -0.123 4.216 4.340 -0.002 0.000 0.202 28 Q C 1.887 177.851 176.000 -0.061 0.000 0.977 28 Q CA 1.355 57.121 55.803 -0.061 0.000 0.850 28 Q CB -0.140 28.579 28.738 -0.031 0.000 0.901 28 Q HN 0.213 nan 8.270 nan 0.000 0.429 29 V N -0.595 119.255 119.914 -0.106 0.000 2.343 29 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 29 V C 2.263 178.322 176.094 -0.058 0.000 1.051 29 V CA 1.573 63.831 62.300 -0.070 0.000 1.036 29 V CB -0.586 31.177 31.823 -0.100 0.000 0.654 29 V HN 0.255 nan 8.190 nan 0.000 0.451 30 V N 1.118 120.977 119.914 -0.091 0.000 2.255 30 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 30 V C 2.718 178.791 176.094 -0.036 0.000 1.051 30 V CA 2.494 64.758 62.300 -0.059 0.000 1.018 30 V CB -1.091 30.690 31.823 -0.070 0.000 0.641 30 V HN 0.782 nan 8.190 nan 0.000 0.445 31 S N -0.167 115.510 115.700 -0.037 0.000 2.440 31 S HA -0.222 4.247 4.470 -0.002 0.000 0.238 31 S C 1.633 176.226 174.600 -0.012 0.000 1.010 31 S CA 1.706 59.892 58.200 -0.022 0.000 0.972 31 S CB -0.473 62.715 63.200 -0.020 0.000 0.774 31 S HN 0.763 nan 8.310 nan 0.000 0.501 32 E N 0.484 120.679 120.200 -0.010 0.000 2.474 32 E HA 0.292 4.641 4.350 -0.002 0.000 0.194 32 E C 1.090 177.694 176.600 0.006 0.000 1.041 32 E CA 0.235 56.636 56.400 0.002 0.000 0.874 32 E CB 0.175 29.881 29.700 0.010 0.000 0.914 32 E HN 0.732 nan 8.360 nan 0.000 0.498 33 G N 0.190 108.991 108.800 0.001 0.000 2.154 33 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.186 33 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.186 33 G C 0.721 175.628 174.900 0.011 0.000 1.000 33 G CA -0.227 44.877 45.100 0.006 0.000 0.664 33 G HN 0.635 nan 8.290 nan 0.000 0.513 34 G N 0.464 109.270 108.800 0.009 0.000 2.559 34 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.282 34 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.282 34 G C -0.372 174.551 174.900 0.038 0.000 1.177 34 G CA 1.071 46.182 45.100 0.019 0.000 0.960 34 G HN 0.989 nan 8.290 nan 0.000 0.540 35 P HA -0.005 nan 4.420 nan 0.000 0.222 35 P C 1.510 178.834 177.300 0.040 0.000 1.147 35 P CA 2.794 65.921 63.100 0.044 0.000 0.790 35 P CB -0.405 31.317 31.700 0.036 0.000 0.780 36 T N -3.996 110.577 114.554 0.032 0.000 3.186 36 T HA 0.538 4.887 4.350 -0.002 0.000 0.257 36 T C 0.874 175.592 174.700 0.030 0.000 1.029 36 T CA -0.419 61.699 62.100 0.029 0.000 0.916 36 T CB -0.443 68.438 68.868 0.022 0.000 1.041 36 T HN 0.061 nan 8.240 nan 0.000 0.562 37 A N 2.474 125.315 122.820 0.035 0.000 2.409 37 A HA 0.502 4.821 4.320 -0.002 0.000 0.246 37 A C 1.091 178.702 177.584 0.046 0.000 1.099 37 A CA -0.093 51.966 52.037 0.037 0.000 0.789 37 A CB -0.389 18.635 19.000 0.040 0.000 1.053 37 A HN 0.722 nan 8.150 nan 0.000 0.503 38 T N -0.697 113.885 114.554 0.046 0.000 2.937 38 T HA 0.207 4.556 4.350 -0.002 0.000 0.316 38 T C 1.235 175.979 174.700 0.073 0.000 1.079 38 T CA 0.354 62.485 62.100 0.051 0.000 1.131 38 T CB -0.031 68.865 68.868 0.047 0.000 1.000 38 T HN 0.372 nan 8.240 nan 0.000 0.549 39 I N 1.072 121.685 120.570 0.071 0.000 2.163 39 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 39 I C 2.933 179.131 176.117 0.136 0.000 1.085 39 I CA 1.725 63.082 61.300 0.095 0.000 1.347 39 I CB -0.497 37.544 38.000 0.068 0.000 1.044 39 I HN 0.730 nan 8.210 nan 0.000 0.408 40 Q N 0.984 120.849 119.800 0.108 0.000 2.061 40 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 40 Q C 2.245 178.353 176.000 0.181 0.000 0.984 40 Q CA 2.439 58.324 55.803 0.136 0.000 0.846 40 Q CB -0.201 28.588 28.738 0.086 0.000 0.902 40 Q HN 0.370 nan 8.270 nan 0.000 0.421 41 S N -0.190 115.588 115.700 0.131 0.000 2.406 41 S HA -0.030 4.439 4.470 -0.002 0.000 0.228 41 S C 1.794 176.485 174.600 0.151 0.000 1.020 41 S CA 0.917 59.190 58.200 0.122 0.000 0.965 41 S CB -0.159 63.085 63.200 0.073 0.000 0.798 41 S HN 0.358 nan 8.310 nan 0.000 0.488 42 R N -0.090 120.504 120.500 0.156 0.000 2.092 42 R HA 0.001 4.340 4.340 -0.002 0.000 0.231 42 R C 2.046 178.446 176.300 0.166 0.000 1.119 42 R CA 1.210 57.413 56.100 0.171 0.000 0.970 42 R CB -0.374 30.011 30.300 0.142 0.000 0.864 42 R HN 0.437 nan 8.270 nan 0.000 0.440 43 F N 2.421 122.416 119.950 0.075 0.000 2.134 43 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 43 F C 1.761 177.602 175.800 0.069 0.000 1.097 43 F CA 1.449 59.475 58.000 0.043 0.000 1.264 43 F CB -0.201 38.794 39.000 -0.009 0.000 1.001 43 F HN -0.058 nan 8.300 nan 0.000 0.479 44 N N -0.233 118.548 118.700 0.135 0.000 2.069 44 N HA -0.259 4.480 4.740 -0.002 0.000 0.191 44 N C 1.796 177.320 175.510 0.023 0.000 1.031 44 N CA 1.754 54.850 53.050 0.077 0.000 0.852 44 N CB -1.168 37.418 38.487 0.164 0.000 1.018 44 N HN 0.437 nan 8.380 nan 0.000 0.423 45 Y N 1.619 121.875 120.300 -0.074 0.000 2.145 45 Y HA -0.050 4.499 4.550 -0.002 0.000 0.286 45 Y C 2.299 178.114 175.900 -0.140 0.000 1.145 45 Y CA 1.288 59.340 58.100 -0.080 0.000 1.148 45 Y CB -0.903 37.532 38.460 -0.042 0.000 0.981 45 Y HN 0.073 nan 8.280 nan 0.000 0.507 46 A N 0.586 123.235 122.820 -0.285 0.000 1.917 46 A HA -0.275 4.044 4.320 -0.002 0.000 0.219 46 A C 2.389 179.741 177.584 -0.388 0.000 1.182 46 A CA 1.792 53.600 52.037 -0.382 0.000 0.633 46 A CB -1.766 17.089 19.000 -0.241 0.000 0.819 46 A HN 0.839 nan 8.150 nan 0.000 0.448 47 W N 0.410 121.294 121.300 -0.693 0.000 2.436 47 W HA -0.057 4.602 4.660 -0.001 0.000 0.284 47 W C 2.059 178.364 176.519 -0.357 0.000 1.225 47 W CA 1.130 58.101 57.345 -0.624 0.000 1.271 47 W CB -0.221 28.686 29.460 -0.922 0.000 1.114 47 W HN 0.398 nan 8.180 nan 0.000 0.559 48 G N 1.021 109.660 108.800 -0.268 0.000 2.422 48 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 48 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 48 G C 1.571 176.287 174.900 -0.308 0.000 1.140 48 G CA 0.714 45.678 45.100 -0.226 0.000 0.775 48 G HN 0.215 nan 8.290 nan 0.000 0.545 49 L N -0.059 120.934 121.223 -0.384 0.000 2.056 49 L HA 0.067 4.406 4.340 -0.002 0.000 0.207 49 L C 2.765 179.398 176.870 -0.396 0.000 1.078 49 L CA 0.564 55.169 54.840 -0.391 0.000 0.749 49 L CB -0.252 41.497 42.059 -0.517 0.000 0.901 49 L HN 0.171 nan 8.230 nan 0.000 0.433 50 I N -0.229 120.036 120.570 -0.509 0.000 2.361 50 I HA -0.289 3.880 4.170 -0.002 0.000 0.251 50 I C 2.266 178.009 176.117 -0.625 0.000 1.133 50 I CA 1.355 62.307 61.300 -0.580 0.000 1.413 50 I CB -0.166 37.393 38.000 -0.735 0.000 1.073 50 I HN 0.177 nan 8.210 nan 0.000 0.424 51 K N 0.095 120.093 120.400 -0.670 0.000 2.365 51 K HA -0.012 4.307 4.320 -0.002 0.000 0.199 51 K C 1.134 177.550 176.600 -0.307 0.000 1.045 51 K CA 0.143 56.129 56.287 -0.502 0.000 0.962 51 K CB -0.040 32.197 32.500 -0.439 0.000 0.759 51 K HN 0.144 nan 8.250 nan 0.000 0.469 52 S N 0.558 116.096 115.700 -0.270 0.000 2.573 52 S HA -0.040 4.429 4.470 -0.002 0.000 0.277 52 S C 1.345 175.846 174.600 -0.164 0.000 1.346 52 S CA 0.007 58.104 58.200 -0.171 0.000 1.034 52 S CB 0.894 64.004 63.200 -0.149 0.000 0.879 52 S HN 0.417 nan 8.310 nan 0.000 0.528 53 T N 0.335 114.829 114.554 -0.100 0.000 3.100 53 T HA 0.085 4.434 4.350 -0.002 0.000 0.253 53 T C 0.412 175.067 174.700 -0.074 0.000 1.118 53 T CA 0.067 62.120 62.100 -0.078 0.000 1.058 53 T CB -0.189 68.661 68.868 -0.029 0.000 0.953 53 T HN 0.583 nan 8.240 nan 0.000 0.515 54 D N 2.324 122.676 120.400 -0.080 0.000 2.343 54 D HA 0.092 4.731 4.640 -0.002 0.000 0.255 54 D C 1.772 178.018 176.300 -0.090 0.000 1.187 54 D CA -0.109 53.849 54.000 -0.071 0.000 0.875 54 D CB 1.869 42.632 40.800 -0.062 0.000 1.136 54 D HN 0.140 nan 8.370 nan 0.000 0.469 55 V N 2.964 122.831 119.914 -0.079 0.000 2.392 55 V HA -0.236 3.883 4.120 -0.002 0.000 0.249 55 V C 1.854 177.894 176.094 -0.090 0.000 1.059 55 V CA 1.209 63.456 62.300 -0.089 0.000 1.051 55 V CB -0.656 31.122 31.823 -0.075 0.000 0.658 55 V HN 0.421 nan 8.190 nan 0.000 0.455 56 N N 1.065 119.721 118.700 -0.075 0.000 2.084 56 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 56 N C 1.586 177.042 175.510 -0.089 0.000 1.030 56 N CA 1.969 54.977 53.050 -0.070 0.000 0.849 56 N CB -0.636 37.821 38.487 -0.050 0.000 1.012 56 N HN 0.556 nan 8.380 nan 0.000 0.423 57 D N 1.115 121.454 120.400 -0.101 0.000 2.104 57 D HA -0.127 4.512 4.640 -0.002 0.000 0.194 57 D C 1.797 177.984 176.300 -0.187 0.000 0.994 57 D CA 0.982 54.898 54.000 -0.141 0.000 0.830 57 D CB -0.250 40.469 40.800 -0.135 0.000 0.959 57 D HN 0.452 nan 8.370 nan 0.000 0.452 58 E N 0.246 120.339 120.200 -0.179 0.000 2.077 58 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 58 E C 2.268 178.769 176.600 -0.165 0.000 0.989 58 E CA 0.696 56.974 56.400 -0.203 0.000 0.800 58 E CB 0.017 29.597 29.700 -0.199 0.000 0.746 58 E HN 0.209 nan 8.360 nan 0.000 0.452 59 R N 0.282 120.705 120.500 -0.129 0.000 2.081 59 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 59 R C 2.447 178.689 176.300 -0.097 0.000 1.131 59 R CA 0.866 56.907 56.100 -0.099 0.000 0.960 59 R CB -0.373 29.879 30.300 -0.080 0.000 0.856 59 R HN 0.118 nan 8.270 nan 0.000 0.436 60 L N 0.465 121.619 121.223 -0.115 0.000 2.012 60 L HA -0.068 4.271 4.340 -0.002 0.000 0.210 60 L C 2.131 178.904 176.870 -0.162 0.000 1.073 60 L CA 2.219 56.986 54.840 -0.122 0.000 0.748 60 L CB -1.105 40.872 42.059 -0.137 0.000 0.891 60 L HN 0.202 nan 8.230 nan 0.000 0.431 61 G N -1.333 107.331 108.800 -0.226 0.000 2.422 61 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.218 61 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.218 61 G C 1.555 176.376 174.900 -0.131 0.000 1.146 61 G CA 1.008 45.961 45.100 -0.246 0.000 0.769 61 G HN 0.348 nan 8.290 nan 0.000 0.547 62 V N 0.759 120.615 119.914 -0.097 0.000 2.343 62 V HA -0.150 3.969 4.120 -0.002 0.000 0.247 62 V C 2.761 178.847 176.094 -0.012 0.000 1.051 62 V CA 2.055 64.338 62.300 -0.028 0.000 1.036 62 V CB -0.312 31.501 31.823 -0.016 0.000 0.654 62 V HN 0.313 nan 8.190 nan 0.000 0.451 63 K N 0.210 120.592 120.400 -0.029 0.000 2.002 63 K HA -0.159 4.160 4.320 -0.002 0.000 0.209 63 K C 2.109 178.711 176.600 0.004 0.000 1.048 63 K CA 1.899 58.179 56.287 -0.011 0.000 0.930 63 K CB -0.369 32.120 32.500 -0.019 0.000 0.714 63 K HN 0.437 nan 8.250 nan 0.000 0.438 64 I N 1.287 121.850 120.570 -0.013 0.000 2.208 64 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 64 I C 2.245 178.395 176.117 0.056 0.000 1.097 64 I CA 0.690 61.999 61.300 0.015 0.000 1.363 64 I CB -0.250 37.739 38.000 -0.017 0.000 1.051 64 I HN 0.118 nan 8.210 nan 0.000 0.413 65 L N 0.377 121.635 121.223 0.058 0.000 2.083 65 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 65 L C 2.640 179.583 176.870 0.121 0.000 1.083 65 L CA 2.038 56.957 54.840 0.132 0.000 0.752 65 L CB -1.501 40.644 42.059 0.143 0.000 0.899 65 L HN 0.249 nan 8.230 nan 0.000 0.433 66 T N -0.942 113.645 114.554 0.055 0.000 2.746 66 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 66 T C 1.468 176.226 174.700 0.096 0.000 1.039 66 T CA 1.361 63.479 62.100 0.029 0.000 1.142 66 T CB -0.223 68.635 68.868 -0.016 0.000 0.866 66 T HN 0.296 nan 8.240 nan 0.000 0.444 67 D N 1.179 121.627 120.400 0.080 0.000 2.123 67 D HA -0.057 4.582 4.640 -0.002 0.000 0.196 67 D C 2.142 178.503 176.300 0.100 0.000 0.992 67 D CA 0.740 54.788 54.000 0.081 0.000 0.833 67 D CB -0.283 40.555 40.800 0.064 0.000 0.954 67 D HN 0.270 nan 8.370 nan 0.000 0.455 68 I N 0.259 120.900 120.570 0.119 0.000 2.179 68 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 68 I C 2.367 178.543 176.117 0.100 0.000 1.088 68 I CA 0.876 62.246 61.300 0.116 0.000 1.357 68 I CB -1.090 37.006 38.000 0.161 0.000 1.051 68 I HN 0.074 nan 8.210 nan 0.000 0.409 69 Y N 2.355 122.662 120.300 0.011 0.000 2.069 69 Y HA -0.344 4.205 4.550 -0.001 0.000 0.278 69 Y C 2.682 178.565 175.900 -0.028 0.000 1.175 69 Y CA 2.188 60.269 58.100 -0.032 0.000 1.134 69 Y CB -0.153 38.256 38.460 -0.085 0.000 0.965 69 Y HN 0.067 nan 8.280 nan 0.000 0.498 70 K N -0.095 120.437 120.400 0.221 0.000 2.057 70 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 70 K C 1.929 178.538 176.600 0.014 0.000 1.050 70 K CA 1.803 58.170 56.287 0.133 0.000 0.935 70 K CB -0.230 32.350 32.500 0.134 0.000 0.715 70 K HN 0.659 nan 8.250 nan 0.000 0.439 71 E N 0.402 120.612 120.200 0.017 0.000 2.285 71 E HA 0.021 4.370 4.350 -0.002 0.000 0.194 71 E C 0.124 176.705 176.600 -0.033 0.000 0.997 71 E CA 0.340 56.740 56.400 0.000 0.000 0.845 71 E CB 0.248 29.959 29.700 0.020 0.000 0.782 71 E HN 0.093 nan 8.360 nan 0.000 0.491 72 A N 1.768 124.548 122.820 -0.067 0.000 2.409 72 A HA 0.163 4.483 4.320 -0.002 0.000 0.300 72 A C 0.523 178.011 177.584 -0.159 0.000 1.273 72 A CA -0.599 51.388 52.037 -0.084 0.000 0.774 72 A CB 0.960 19.931 19.000 -0.048 0.000 1.144 72 A HN 0.208 nan 8.150 nan 0.000 0.472 73 E N 2.015 122.127 120.200 -0.147 0.000 2.118 73 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 73 E C 1.797 178.294 176.600 -0.171 0.000 0.992 73 E CA 1.809 58.096 56.400 -0.189 0.000 0.804 73 E CB 0.118 29.744 29.700 -0.123 0.000 0.741 73 E HN 0.826 nan 8.360 nan 0.000 0.458 74 S N -0.281 115.351 115.700 -0.112 0.000 2.507 74 S HA -0.014 4.455 4.470 -0.002 0.000 0.235 74 S C 1.612 176.159 174.600 -0.089 0.000 0.988 74 S CA 0.271 58.422 58.200 -0.081 0.000 0.944 74 S CB 0.052 63.223 63.200 -0.049 0.000 0.762 74 S HN 0.157 nan 8.310 nan 0.000 0.526 75 R N 0.580 121.006 120.500 -0.124 0.000 2.397 75 R HA 0.354 4.693 4.340 -0.002 0.000 0.241 75 R C 1.846 178.042 176.300 -0.173 0.000 0.914 75 R CA -0.067 55.967 56.100 -0.111 0.000 1.071 75 R CB -0.315 29.948 30.300 -0.062 0.000 1.116 75 R HN 0.477 nan 8.270 nan 0.000 0.524 76 R N 0.581 120.901 120.500 -0.301 0.000 2.075 76 R HA -0.028 4.311 4.340 -0.002 0.000 0.232 76 R C 2.185 178.401 176.300 -0.141 0.000 1.126 76 R CA 1.200 57.018 56.100 -0.470 0.000 0.963 76 R CB -0.167 29.630 30.300 -0.839 0.000 0.858 76 R HN 0.091 nan 8.270 nan 0.000 0.435 77 R N 1.762 122.173 120.500 -0.149 0.000 2.103 77 R HA -0.227 4.112 4.340 -0.002 0.000 0.234 77 R C 2.243 178.428 176.300 -0.191 0.000 1.132 77 R CA 2.403 58.444 56.100 -0.097 0.000 0.925 77 R CB -0.239 30.047 30.300 -0.023 0.000 0.842 77 R HN 0.421 nan 8.270 nan 0.000 0.430 78 E N -0.412 119.624 120.200 -0.274 0.000 2.150 78 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 78 E C 2.099 178.031 176.600 -1.113 0.000 0.985 78 E CA 1.288 57.189 56.400 -0.832 0.000 0.814 78 E CB -0.506 28.849 29.700 -0.576 0.000 0.752 78 E HN 0.397 nan 8.360 nan 0.000 0.466 79 C N 1.175 120.202 119.300 -0.454 0.000 2.425 79 C HA -0.039 4.420 4.460 -0.002 0.000 0.277 79 C C 2.637 177.546 174.990 -0.134 0.000 1.280 79 C CA 0.428 59.373 59.018 -0.121 0.000 1.744 79 C CB -1.041 26.807 27.740 0.179 0.000 1.989 79 C HN 0.459 nan 8.230 nan 0.000 0.491 80 L N -0.705 120.442 121.223 -0.126 0.000 2.079 80 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 80 L C 2.474 179.269 176.870 -0.125 0.000 1.081 80 L CA 1.794 56.549 54.840 -0.143 0.000 0.752 80 L CB -0.715 41.327 42.059 -0.029 0.000 0.896 80 L HN 0.420 nan 8.230 nan 0.000 0.433 81 Y N -0.196 119.836 120.300 -0.447 0.000 2.133 81 Y HA -0.304 4.246 4.550 -0.001 0.000 0.287 81 Y C 2.525 178.279 175.900 -0.244 0.000 1.134 81 Y CA 1.599 59.411 58.100 -0.481 0.000 1.133 81 Y CB -0.390 37.408 38.460 -1.103 0.000 0.987 81 Y HN 0.039 nan 8.280 nan 0.000 0.502 82 Y N -0.036 120.159 120.300 -0.174 0.000 2.128 82 Y HA -0.255 4.294 4.550 -0.002 0.000 0.284 82 Y C 2.467 178.417 175.900 0.083 0.000 1.154 82 Y CA 1.320 59.399 58.100 -0.034 0.000 1.149 82 Y CB -1.359 37.134 38.460 0.054 0.000 0.976 82 Y HN 0.130 nan 8.280 nan 0.000 0.505 83 L N -0.791 120.530 121.223 0.164 0.000 2.079 83 L HA -0.246 4.093 4.340 -0.002 0.000 0.210 83 L C 2.313 179.309 176.870 0.209 0.000 1.081 83 L CA 1.799 56.716 54.840 0.128 0.000 0.752 83 L CB -0.908 41.078 42.059 -0.123 0.000 0.896 83 L HN 0.254 nan 8.230 nan 0.000 0.433 84 T N 0.070 114.715 114.554 0.152 0.000 2.708 84 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 84 T C 1.900 176.661 174.700 0.102 0.000 1.037 84 T CA 1.404 63.588 62.100 0.141 0.000 1.146 84 T CB -0.182 68.705 68.868 0.032 0.000 0.865 84 T HN 0.197 nan 8.240 nan 0.000 0.435 85 I N 1.122 121.703 120.570 0.018 0.000 2.179 85 I HA -0.121 4.048 4.170 -0.002 0.000 0.242 85 I C 2.939 179.118 176.117 0.103 0.000 1.088 85 I CA 1.377 62.712 61.300 0.060 0.000 1.357 85 I CB -0.906 37.156 38.000 0.102 0.000 1.051 85 I HN 0.320 nan 8.210 nan 0.000 0.409 86 G N 0.227 109.079 108.800 0.088 0.000 2.476 86 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 86 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 86 G C 1.716 176.622 174.900 0.010 0.000 1.164 86 G CA 1.147 46.242 45.100 -0.008 0.000 0.768 86 G HN 0.420 nan 8.290 nan 0.000 0.560 87 C N -0.886 118.457 119.300 0.071 0.000 2.425 87 C HA -0.019 4.440 4.460 -0.002 0.000 0.277 87 C C 2.404 177.401 174.990 0.011 0.000 1.280 87 C CA 0.692 59.724 59.018 0.024 0.000 1.744 87 C CB -1.178 26.587 27.740 0.043 0.000 1.989 87 C HN 0.558 nan 8.230 nan 0.000 0.491 88 Y N 1.763 122.073 120.300 0.017 0.000 2.181 88 Y HA -0.220 4.329 4.550 -0.001 0.000 0.288 88 Y C 2.555 178.508 175.900 0.088 0.000 1.146 88 Y CA 2.051 60.228 58.100 0.128 0.000 1.164 88 Y CB -0.310 38.251 38.460 0.168 0.000 0.982 88 Y HN 0.217 nan 8.280 nan 0.000 0.515 89 K N 0.071 120.596 120.400 0.208 0.000 2.147 89 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 89 K C 1.721 178.272 176.600 -0.082 0.000 1.049 89 K CA 1.428 57.743 56.287 0.047 0.000 0.936 89 K CB -0.229 32.157 32.500 -0.191 0.000 0.722 89 K HN 0.398 nan 8.250 nan 0.000 0.446 90 L N -0.609 120.531 121.223 -0.138 0.000 2.554 90 L HA 0.070 4.409 4.340 -0.002 0.000 0.226 90 L C 1.104 177.796 176.870 -0.298 0.000 1.137 90 L CA 0.529 55.258 54.840 -0.185 0.000 0.863 90 L CB 0.076 42.039 42.059 -0.160 0.000 0.985 90 L HN 0.469 nan 8.230 nan 0.000 0.451 91 G N 0.115 108.614 108.800 -0.502 0.000 2.143 91 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.248 91 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.248 91 G C 0.194 174.460 174.900 -1.056 0.000 0.991 91 G CA -0.145 44.353 45.100 -1.004 0.000 0.689 91 G HN 0.383 nan 8.290 nan 0.000 0.522 92 E N 0.441 120.247 120.200 -0.657 0.000 2.028 92 E HA 0.319 4.668 4.350 -0.002 0.000 0.275 92 E C 0.712 177.121 176.600 -0.319 0.000 1.171 92 E CA -0.566 55.594 56.400 -0.401 0.000 1.186 92 E CB -0.108 29.459 29.700 -0.223 0.000 1.256 92 E HN 0.552 nan 8.360 nan 0.000 0.474 93 Y N 0.273 120.511 120.300 -0.104 0.000 2.293 93 Y HA -0.145 4.404 4.550 -0.002 0.000 0.291 93 Y C 2.411 178.255 175.900 -0.093 0.000 1.137 93 Y CA 0.536 58.584 58.100 -0.087 0.000 1.202 93 Y CB -0.332 38.075 38.460 -0.088 0.000 0.990 93 Y HN 0.203 nan 8.280 nan 0.000 0.537 94 S N -0.042 115.664 115.700 0.010 0.000 2.356 94 S HA -0.230 4.239 4.470 -0.002 0.000 0.223 94 S C 2.061 176.565 174.600 -0.161 0.000 1.032 94 S CA 1.673 59.841 58.200 -0.054 0.000 1.005 94 S CB -0.415 62.749 63.200 -0.060 0.000 0.867 94 S HN 0.423 nan 8.310 nan 0.000 0.449 95 M N 0.927 120.379 119.600 -0.246 0.000 2.132 95 M HA -0.064 4.415 4.480 -0.002 0.000 0.263 95 M C 2.443 178.362 176.300 -0.635 0.000 1.065 95 M CA 1.394 56.376 55.300 -0.530 0.000 1.122 95 M CB -0.476 31.860 32.600 -0.440 0.000 1.365 95 M HN 0.383 nan 8.290 nan 0.000 0.411 96 A N 0.395 123.072 122.820 -0.239 0.000 1.902 96 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 96 A C 2.125 179.695 177.584 -0.023 0.000 1.181 96 A CA 2.023 54.035 52.037 -0.043 0.000 0.623 96 A CB -0.656 18.433 19.000 0.149 0.000 0.818 96 A HN 0.465 nan 8.150 nan 0.000 0.443 97 K N -0.459 119.925 120.400 -0.026 0.000 2.026 97 K HA -0.157 4.163 4.320 -0.002 0.000 0.208 97 K C 2.289 178.877 176.600 -0.020 0.000 1.048 97 K CA 1.402 57.689 56.287 0.000 0.000 0.929 97 K CB -0.199 32.305 32.500 0.007 0.000 0.713 97 K HN 0.421 nan 8.250 nan 0.000 0.439 98 R N -0.636 119.794 120.500 -0.116 0.000 2.080 98 R HA -0.170 4.169 4.340 -0.002 0.000 0.236 98 R C 2.415 178.743 176.300 0.047 0.000 1.137 98 R CA 2.050 58.099 56.100 -0.085 0.000 0.943 98 R CB -0.512 29.671 30.300 -0.196 0.000 0.846 98 R HN 0.271 nan 8.270 nan 0.000 0.431 99 Y N -0.262 120.041 120.300 0.005 0.000 2.145 99 Y HA -0.171 4.378 4.550 -0.001 0.000 0.286 99 Y C 2.351 178.276 175.900 0.042 0.000 1.145 99 Y CA 0.347 58.444 58.100 -0.005 0.000 1.148 99 Y CB -1.176 37.261 38.460 -0.038 0.000 0.981 99 Y HN -0.117 nan 8.280 nan 0.000 0.507 100 V N 0.371 120.413 119.914 0.214 0.000 2.407 100 V HA -0.240 3.879 4.120 -0.002 0.000 0.248 100 V C 1.695 177.912 176.094 0.206 0.000 1.055 100 V CA 2.316 64.724 62.300 0.180 0.000 1.049 100 V CB -0.405 31.487 31.823 0.117 0.000 0.662 100 V HN 0.290 nan 8.190 nan 0.000 0.455 101 D N -0.646 119.857 120.400 0.171 0.000 2.144 101 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 101 D C 2.273 178.706 176.300 0.221 0.000 0.978 101 D CA 1.762 55.881 54.000 0.198 0.000 0.833 101 D CB -0.337 40.543 40.800 0.132 0.000 0.961 101 D HN 0.440 nan 8.370 nan 0.000 0.470 102 T N 1.037 115.704 114.554 0.188 0.000 2.708 102 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 102 T C 1.855 176.673 174.700 0.195 0.000 1.037 102 T CA 0.535 62.738 62.100 0.172 0.000 1.146 102 T CB -0.307 68.653 68.868 0.153 0.000 0.865 102 T HN 0.031 nan 8.240 nan 0.000 0.435 103 L N 0.658 122.009 121.223 0.214 0.000 2.017 103 L HA 0.046 4.385 4.340 -0.002 0.000 0.208 103 L C 2.036 179.094 176.870 0.313 0.000 1.073 103 L CA 1.640 56.624 54.840 0.240 0.000 0.745 103 L CB -1.035 41.163 42.059 0.231 0.000 0.894 103 L HN 0.206 nan 8.230 nan 0.000 0.432 104 F N 0.843 120.891 119.950 0.163 0.000 2.126 104 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 104 F C 2.369 178.241 175.800 0.120 0.000 1.096 104 F CA 2.031 60.114 58.000 0.139 0.000 1.255 104 F CB -0.326 38.742 39.000 0.114 0.000 0.997 104 F HN 0.279 nan 8.300 nan 0.000 0.479 105 E N -1.587 118.687 120.200 0.122 0.000 2.153 105 E HA -0.283 4.066 4.350 -0.002 0.000 0.194 105 E C 1.940 178.538 176.600 -0.004 0.000 0.988 105 E CA 1.277 57.678 56.400 0.002 0.000 0.811 105 E CB -0.372 29.380 29.700 0.086 0.000 0.746 105 E HN 0.569 nan 8.360 nan 0.000 0.466 106 H N 1.364 120.428 119.070 -0.010 0.000 2.389 106 H HA -0.039 4.516 4.556 -0.002 0.000 0.299 106 H C 0.015 175.317 175.328 -0.044 0.000 1.081 106 H CA 1.424 57.469 56.048 -0.005 0.000 1.345 106 H CB 0.377 30.165 29.762 0.043 0.000 1.393 106 H HN 0.095 nan 8.280 nan 0.000 0.520 107 E N -0.626 119.529 120.200 -0.075 0.000 2.908 107 E HA 0.197 4.546 4.350 -0.002 0.000 0.291 107 E C 0.098 176.558 176.600 -0.234 0.000 1.154 107 E CA -0.471 55.836 56.400 -0.154 0.000 0.784 107 E CB 0.780 30.458 29.700 -0.038 0.000 1.500 107 E HN 0.216 nan 8.360 nan 0.000 0.382 108 R N 1.248 121.490 120.500 -0.431 0.000 2.152 108 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 108 R C 1.424 177.554 176.300 -0.282 0.000 1.117 108 R CA 1.669 57.309 56.100 -0.766 0.000 0.981 108 R CB -0.139 29.774 30.300 -0.646 0.000 0.870 108 R HN 0.466 nan 8.270 nan 0.000 0.451 109 N N 0.258 118.880 118.700 -0.130 0.000 2.461 109 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 109 N C -0.215 175.311 175.510 0.027 0.000 1.134 109 N CA 0.283 53.317 53.050 -0.027 0.000 0.878 109 N CB -0.466 37.993 38.487 -0.047 0.000 0.972 109 N HN 0.124 nan 8.380 nan 0.000 0.456 110 N N 1.280 120.015 118.700 0.059 0.000 2.402 110 N HA 0.038 4.777 4.740 -0.002 0.000 0.259 110 N C 0.839 176.456 175.510 0.178 0.000 1.167 110 N CA -0.355 52.750 53.050 0.091 0.000 0.949 110 N CB 0.534 39.091 38.487 0.116 0.000 1.212 110 N HN -0.017 nan 8.380 nan 0.000 0.493 111 K N 1.920 122.385 120.400 0.108 0.000 2.063 111 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 111 K C 1.494 178.167 176.600 0.123 0.000 1.048 111 K CA 1.284 57.639 56.287 0.115 0.000 0.928 111 K CB -0.074 32.464 32.500 0.063 0.000 0.713 111 K HN 0.696 nan 8.250 nan 0.000 0.442 112 Q N 0.633 120.496 119.800 0.104 0.000 2.061 112 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 112 Q C 2.125 178.299 176.000 0.290 0.000 0.984 112 Q CA 1.448 57.346 55.803 0.158 0.000 0.846 112 Q CB 0.084 28.861 28.738 0.064 0.000 0.902 112 Q HN 0.068 nan 8.270 nan 0.000 0.421 113 V N -0.231 119.874 119.914 0.318 0.000 2.358 113 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 113 V C 2.228 178.440 176.094 0.197 0.000 1.047 113 V CA 1.847 64.384 62.300 0.395 0.000 1.035 113 V CB -1.185 30.925 31.823 0.478 0.000 0.658 113 V HN 0.580 nan 8.190 nan 0.000 0.452 114 G N -0.186 108.700 108.800 0.144 0.000 2.446 114 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 114 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 114 G C 1.791 176.612 174.900 -0.131 0.000 1.168 114 G CA 1.218 46.193 45.100 -0.209 0.000 0.771 114 G HN 0.609 nan 8.290 nan 0.000 0.551 115 A N 0.422 123.248 122.820 0.008 0.000 1.883 115 A HA -0.005 4.314 4.320 -0.002 0.000 0.217 115 A C 2.394 179.979 177.584 0.002 0.000 1.186 115 A CA 1.827 53.873 52.037 0.015 0.000 0.624 115 A CB -0.584 18.453 19.000 0.061 0.000 0.822 115 A HN 0.438 nan 8.150 nan 0.000 0.444 116 L N 0.084 121.341 121.223 0.055 0.000 2.012 116 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 116 L C 2.387 179.235 176.870 -0.037 0.000 1.073 116 L CA 2.743 57.587 54.840 0.007 0.000 0.748 116 L CB -0.612 41.484 42.059 0.062 0.000 0.891 116 L HN 0.514 nan 8.230 nan 0.000 0.431 117 K N -1.189 119.176 120.400 -0.059 0.000 2.074 117 K HA -0.199 4.120 4.320 -0.002 0.000 0.209 117 K C 2.096 178.637 176.600 -0.099 0.000 1.048 117 K CA 1.863 58.085 56.287 -0.108 0.000 0.926 117 K CB -0.181 32.148 32.500 -0.285 0.000 0.713 117 K HN 0.378 nan 8.250 nan 0.000 0.444 118 S N 0.414 116.046 115.700 -0.113 0.000 2.368 118 S HA -0.114 4.355 4.470 -0.002 0.000 0.225 118 S C 1.869 176.444 174.600 -0.042 0.000 1.030 118 S CA 1.322 59.475 58.200 -0.079 0.000 0.999 118 S CB -0.123 63.036 63.200 -0.068 0.000 0.844 118 S HN 0.287 nan 8.310 nan 0.000 0.459 119 M N 0.941 120.517 119.600 -0.041 0.000 2.080 119 M HA -0.073 4.406 4.480 -0.002 0.000 0.260 119 M C 2.252 178.601 176.300 0.082 0.000 1.068 119 M CA 1.268 56.556 55.300 -0.020 0.000 1.109 119 M CB -1.670 30.847 32.600 -0.138 0.000 1.342 119 M HN 0.173 nan 8.290 nan 0.000 0.405 120 V N 0.433 120.400 119.914 0.087 0.000 2.255 120 V HA -0.272 3.848 4.120 -0.002 0.000 0.247 120 V C 2.268 178.370 176.094 0.014 0.000 1.051 120 V CA 1.971 64.376 62.300 0.174 0.000 1.018 120 V CB -0.815 31.102 31.823 0.157 0.000 0.641 120 V HN 0.486 nan 8.190 nan 0.000 0.445 121 E N -0.279 119.914 120.200 -0.012 0.000 2.110 121 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 121 E C 1.969 178.530 176.600 -0.065 0.000 0.988 121 E CA 1.357 57.731 56.400 -0.043 0.000 0.804 121 E CB -0.194 29.483 29.700 -0.039 0.000 0.745 121 E HN 0.610 nan 8.360 nan 0.000 0.458 122 D N 0.585 120.955 120.400 -0.050 0.000 2.104 122 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 122 D C 1.851 178.085 176.300 -0.111 0.000 0.994 122 D CA 1.088 55.054 54.000 -0.057 0.000 0.830 122 D CB -0.088 40.696 40.800 -0.028 0.000 0.959 122 D HN -0.084 nan 8.370 nan 0.000 0.452 123 K N 0.697 120.993 120.400 -0.172 0.000 2.057 123 K HA 0.001 4.320 4.320 -0.002 0.000 0.207 123 K C 2.151 178.474 176.600 -0.463 0.000 1.049 123 K CA 0.516 56.566 56.287 -0.394 0.000 0.931 123 K CB -0.562 31.512 32.500 -0.710 0.000 0.714 123 K HN 0.180 nan 8.250 nan 0.000 0.440 124 I N 0.230 120.567 120.570 -0.389 0.000 2.163 124 I HA -0.335 3.834 4.170 -0.002 0.000 0.243 124 I C 2.435 178.479 176.117 -0.123 0.000 1.085 124 I CA 1.453 62.622 61.300 -0.218 0.000 1.347 124 I CB -0.276 37.658 38.000 -0.110 0.000 1.044 124 I HN 0.272 nan 8.210 nan 0.000 0.408 125 Q N 1.539 121.277 119.800 -0.102 0.000 2.096 125 Q HA -0.223 4.116 4.340 -0.002 0.000 0.204 125 Q C 2.082 178.042 176.000 -0.067 0.000 0.982 125 Q CA 1.799 57.562 55.803 -0.067 0.000 0.850 125 Q CB -0.051 28.655 28.738 -0.052 0.000 0.901 125 Q HN 0.319 nan 8.270 nan 0.000 0.422 126 K N -0.098 120.248 120.400 -0.090 0.000 2.097 126 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 126 K C 1.884 178.447 176.600 -0.062 0.000 1.049 126 K CA 1.319 57.561 56.287 -0.075 0.000 0.933 126 K CB -0.035 32.412 32.500 -0.088 0.000 0.717 126 K HN 0.276 nan 8.250 nan 0.000 0.442 127 E N 0.619 120.772 120.200 -0.077 0.000 2.204 127 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 127 E C 1.384 177.973 176.600 -0.019 0.000 0.990 127 E CA 1.043 57.423 56.400 -0.033 0.000 0.821 127 E CB -0.667 29.030 29.700 -0.004 0.000 0.750 127 E HN 0.464 nan 8.360 nan 0.000 0.477 128 T N 0.000 114.538 114.554 -0.026 0.000 3.816 128 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 128 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 128 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 128 T HN 0.000 nan 8.240 nan 0.000 0.658