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 2aq1_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDNV DATA SEQUENCE WWHGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTKNG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.644 174.600 0.073 0.000 1.055 2 S CA 0.000 58.251 58.200 0.085 0.000 1.107 2 S CB 0.000 63.250 63.200 0.084 0.000 0.593 3 Q N 0.897 120.756 119.800 0.097 0.000 2.257 3 Q HA 0.684 5.024 4.340 0.000 0.000 0.255 3 Q C -2.930 173.183 176.000 0.189 0.000 0.920 3 Q CA -1.968 53.895 55.803 0.100 0.000 0.927 3 Q CB 0.368 29.109 28.738 0.006 0.000 1.229 3 Q HN 0.194 nan 8.270 nan 0.000 0.433 4 P HA 0.142 nan 4.420 nan 0.000 0.285 4 P C -0.952 176.410 177.300 0.103 0.000 1.259 4 P CA -0.407 62.756 63.100 0.105 0.000 0.794 4 P CB 0.582 32.312 31.700 0.049 0.000 0.940 5 D N 3.765 124.131 120.400 -0.055 0.000 2.749 5 D HA -0.056 4.584 4.640 0.000 0.000 0.222 5 D C -1.815 174.165 176.300 -0.534 0.000 1.131 5 D CA 0.159 53.933 54.000 -0.376 0.000 0.845 5 D CB -0.575 40.020 40.800 -0.341 0.000 1.196 5 D HN 0.329 nan 8.370 nan 0.000 0.503 6 P HA 0.106 nan 4.420 nan 0.000 0.274 6 P C -0.389 176.579 177.300 -0.553 0.000 1.231 6 P CA -0.266 62.277 63.100 -0.929 0.000 0.790 6 P CB 0.708 31.388 31.700 -1.701 0.000 0.951 7 M N 3.023 122.433 119.600 -0.316 0.000 2.478 7 M HA 0.248 4.728 4.480 0.000 0.000 0.327 7 M C -1.373 174.832 176.300 -0.157 0.000 1.187 7 M CA -2.202 52.981 55.300 -0.196 0.000 1.022 7 M CB 1.340 33.872 32.600 -0.114 0.000 1.629 7 M HN 0.131 nan 8.290 nan 0.000 0.461 8 P HA -0.248 nan 4.420 nan 0.000 0.222 8 P C 0.323 177.608 177.300 -0.026 0.000 1.154 8 P CA 1.637 64.709 63.100 -0.047 0.000 0.874 8 P CB 0.086 31.776 31.700 -0.017 0.000 0.787 9 D N -1.941 118.444 120.400 -0.024 0.000 2.347 9 D HA -0.059 4.581 4.640 0.000 0.000 0.213 9 D C 1.209 177.516 176.300 0.011 0.000 0.985 9 D CA 0.660 54.664 54.000 0.007 0.000 0.879 9 D CB -0.485 40.322 40.800 0.011 0.000 0.919 9 D HN 0.213 nan 8.370 nan 0.000 0.526 10 D N -0.015 120.368 120.400 -0.029 0.000 2.363 10 D HA 0.029 4.669 4.640 0.000 0.000 0.220 10 D C 0.461 176.747 176.300 -0.024 0.000 0.994 10 D CA 0.317 54.312 54.000 -0.008 0.000 0.890 10 D CB 0.901 41.673 40.800 -0.046 0.000 0.906 10 D HN 0.219 nan 8.370 nan 0.000 0.530 11 L N 0.503 121.698 121.223 -0.046 0.000 2.341 11 L HA 0.292 4.632 4.340 0.000 0.000 0.278 11 L C 0.033 176.937 176.870 0.057 0.000 1.005 11 L CA -0.768 54.044 54.840 -0.047 0.000 0.818 11 L CB 1.893 43.925 42.059 -0.045 0.000 1.259 11 L HN -0.101 nan 8.230 nan 0.000 0.418 12 H N 2.017 121.179 119.070 0.153 0.000 2.928 12 H HA 0.067 4.624 4.556 0.001 0.000 0.338 12 H C -0.651 174.755 175.328 0.129 0.000 1.047 12 H CA -0.356 55.778 56.048 0.142 0.000 1.435 12 H CB 0.562 30.416 29.762 0.153 0.000 1.428 12 H HN 0.297 nan 8.280 nan 0.000 0.590 13 K N 1.299 121.852 120.400 0.255 0.000 2.183 13 K HA 0.074 4.394 4.320 0.000 0.000 0.274 13 K C 0.909 177.625 176.600 0.193 0.000 1.009 13 K CA -0.400 56.000 56.287 0.189 0.000 0.888 13 K CB 1.470 34.058 32.500 0.146 0.000 1.078 13 K HN 0.633 nan 8.250 nan 0.000 0.459 14 S N 0.555 116.366 115.700 0.184 0.000 2.447 14 S HA -0.179 4.291 4.470 0.000 0.000 0.233 14 S C 1.713 176.429 174.600 0.193 0.000 1.006 14 S CA 1.131 59.450 58.200 0.200 0.000 0.957 14 S CB -0.367 62.944 63.200 0.186 0.000 0.773 14 S HN 0.590 nan 8.310 nan 0.000 0.507 15 S N 1.506 117.291 115.700 0.142 0.000 2.515 15 S HA 0.048 4.518 4.470 0.000 0.000 0.231 15 S C 1.288 175.945 174.600 0.095 0.000 0.987 15 S CA 0.410 58.672 58.200 0.102 0.000 0.936 15 S CB -0.487 62.759 63.200 0.078 0.000 0.766 15 S HN 0.726 nan 8.310 nan 0.000 0.528 16 E N -0.048 120.228 120.200 0.126 0.000 2.474 16 E HA 0.219 4.569 4.350 0.000 0.000 0.195 16 E C -0.535 176.158 176.600 0.154 0.000 1.039 16 E CA -0.341 56.127 56.400 0.113 0.000 0.881 16 E CB 0.179 29.950 29.700 0.118 0.000 0.970 16 E HN 0.649 nan 8.360 nan 0.000 0.486 17 F N 1.917 121.874 119.950 0.013 0.000 2.415 17 F HA 0.179 4.707 4.527 0.002 0.000 0.348 17 F C 0.894 176.686 175.800 -0.013 0.000 1.119 17 F CA -0.374 57.620 58.000 -0.009 0.000 1.069 17 F CB 1.278 40.260 39.000 -0.030 0.000 1.124 17 F HN -0.204 nan 8.300 nan 0.000 0.472 18 T N 1.590 115.703 114.554 -0.735 0.000 3.040 18 T HA 0.389 4.739 4.350 0.000 0.000 0.266 18 T C 0.923 175.194 174.700 -0.715 0.000 1.005 18 T CA 0.142 61.921 62.100 -0.534 0.000 0.906 18 T CB -0.312 68.403 68.868 -0.254 0.000 1.082 18 T HN 0.668 nan 8.240 nan 0.000 0.531 19 G N 1.167 109.109 108.800 -1.430 0.000 2.485 19 G HA2 0.447 4.407 3.960 0.000 0.000 0.260 19 G HA3 0.447 4.407 3.960 0.000 0.000 0.260 19 G C -0.630 173.896 174.900 -0.623 0.000 1.459 19 G CA -0.428 44.082 45.100 -0.983 0.000 1.060 19 G HN 0.299 nan 8.290 nan 0.000 0.546 20 T N 0.828 115.277 114.554 -0.174 0.000 2.753 20 T HA 0.212 4.562 4.350 0.000 0.000 0.297 20 T C 1.115 175.845 174.700 0.051 0.000 0.981 20 T CA -0.277 61.717 62.100 -0.177 0.000 0.956 20 T CB 1.355 70.038 68.868 -0.309 0.000 0.936 20 T HN 0.377 nan 8.240 nan 0.000 0.463 21 M N 3.532 123.159 119.600 0.044 0.000 2.476 21 M HA 0.160 4.640 4.480 0.000 0.000 0.262 21 M C 2.174 178.388 176.300 -0.143 0.000 1.079 21 M CA 1.259 56.552 55.300 -0.012 0.000 1.104 21 M CB -0.638 32.006 32.600 0.073 0.000 1.409 21 M HN 0.713 nan 8.290 nan 0.000 0.467 22 G N 0.516 109.193 108.800 -0.206 0.000 2.517 22 G HA2 -0.295 3.665 3.960 0.000 0.000 0.222 22 G HA3 -0.295 3.665 3.960 0.000 0.000 0.222 22 G C 1.403 176.318 174.900 0.024 0.000 1.109 22 G CA 1.272 46.338 45.100 -0.057 0.000 0.746 22 G HN 0.529 nan 8.290 nan 0.000 0.576 23 N N -0.227 118.457 118.700 -0.027 0.000 2.331 23 N HA -0.032 4.708 4.740 0.000 0.000 0.180 23 N C 2.022 177.545 175.510 0.022 0.000 1.019 23 N CA 1.257 54.365 53.050 0.096 0.000 0.881 23 N CB -0.194 38.431 38.487 0.230 0.000 0.972 23 N HN 0.419 nan 8.380 nan 0.000 0.435 24 M N 1.397 120.731 119.600 -0.443 0.000 2.216 24 M HA 0.021 4.501 4.480 0.000 0.000 0.264 24 M C 1.942 178.028 176.300 -0.356 0.000 1.080 24 M CA 1.458 56.333 55.300 -0.708 0.000 1.153 24 M CB -0.188 31.584 32.600 -1.381 0.000 1.356 24 M HN -0.155 nan 8.290 nan 0.000 0.432 25 K N -0.963 119.300 120.400 -0.229 0.000 2.077 25 K HA -0.301 4.020 4.320 0.000 0.000 0.213 25 K C 2.095 178.788 176.600 0.154 0.000 1.051 25 K CA 2.341 58.704 56.287 0.126 0.000 0.929 25 K CB -0.718 31.904 32.500 0.204 0.000 0.715 25 K HN 0.516 nan 8.250 nan 0.000 0.451 26 Y N 1.322 121.630 120.300 0.014 0.000 2.151 26 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 26 Y C 1.630 177.410 175.900 -0.200 0.000 1.166 26 Y CA 1.759 59.828 58.100 -0.052 0.000 1.163 26 Y CB -0.180 38.251 38.460 -0.049 0.000 0.974 26 Y HN 0.070 nan 8.280 nan 0.000 0.511 27 L N -1.473 119.631 121.223 -0.198 0.000 2.362 27 L HA -0.202 4.138 4.340 0.000 0.000 0.219 27 L C 1.173 177.797 176.870 -0.410 0.000 1.134 27 L CA 1.335 55.955 54.840 -0.366 0.000 0.807 27 L CB -0.436 41.461 42.059 -0.271 0.000 0.927 27 L HN 0.320 nan 8.230 nan 0.000 0.447 28 Y N -2.575 117.827 120.300 0.170 0.000 2.423 28 Y HA 0.125 4.675 4.550 0.000 0.000 0.257 28 Y C 0.688 176.733 175.900 0.241 0.000 1.087 28 Y CA -0.820 57.446 58.100 0.277 0.000 1.258 28 Y CB 0.604 39.274 38.460 0.350 0.000 1.237 28 Y HN -0.060 nan 8.280 nan 0.000 0.517 29 D N 1.821 122.383 120.400 0.270 0.000 2.435 29 D HA 0.062 4.702 4.640 0.000 0.000 0.230 29 D C -0.546 175.869 176.300 0.191 0.000 1.215 29 D CA 0.243 54.373 54.000 0.217 0.000 0.947 29 D CB -0.304 40.604 40.800 0.180 0.000 1.048 29 D HN 0.176 nan 8.370 nan 0.000 0.512 30 D N 2.807 123.358 120.400 0.251 0.000 2.803 30 D HA -0.304 4.337 4.640 0.000 0.000 0.233 30 D C -1.503 174.948 176.300 0.251 0.000 1.182 30 D CA 1.029 55.193 54.000 0.274 0.000 0.726 30 D CB -1.281 39.632 40.800 0.189 0.000 0.987 30 D HN 0.633 nan 8.370 nan 0.000 0.412 31 H N 1.236 120.421 119.070 0.193 0.000 3.096 31 H HA 0.565 5.121 4.556 0.001 0.000 0.335 31 H C -1.345 174.054 175.328 0.118 0.000 0.990 31 H CA -0.530 55.506 56.048 -0.020 0.000 1.393 31 H CB 0.544 30.175 29.762 -0.219 0.000 1.742 31 H HN 0.211 nan 8.280 nan 0.000 0.501 32 Y N 1.574 121.548 120.300 -0.543 0.000 2.583 32 Y HA 0.471 5.021 4.550 0.000 0.000 0.330 32 Y C -2.187 173.408 175.900 -0.508 0.000 1.185 32 Y CA -1.366 56.384 58.100 -0.583 0.000 1.107 32 Y CB 0.071 38.125 38.460 -0.677 0.000 1.344 32 Y HN 0.327 nan 8.280 nan 0.000 0.463 33 V N 2.765 122.429 119.914 -0.416 0.000 2.546 33 V HA 0.683 4.803 4.120 0.000 0.000 0.284 33 V C -0.151 175.808 176.094 -0.226 0.000 1.050 33 V CA 0.155 62.279 62.300 -0.294 0.000 0.981 33 V CB 1.309 32.950 31.823 -0.304 0.000 0.990 33 V HN 0.826 nan 8.190 nan 0.000 0.474 34 S N 3.301 118.941 115.700 -0.101 0.000 2.546 34 S HA 0.868 5.338 4.470 0.000 0.000 0.272 34 S C -0.916 173.697 174.600 0.022 0.000 1.140 34 S CA 0.185 58.388 58.200 0.006 0.000 0.920 34 S CB 1.638 64.947 63.200 0.181 0.000 1.083 34 S HN 1.402 nan 8.310 nan 0.000 0.476 35 A N 2.791 125.620 122.820 0.014 0.000 2.594 35 A HA 0.818 5.139 4.320 0.000 0.000 0.295 35 A C -0.822 176.760 177.584 -0.003 0.000 1.071 35 A CA -0.663 51.367 52.037 -0.011 0.000 0.685 35 A CB 1.847 20.806 19.000 -0.068 0.000 1.285 35 A HN 0.683 nan 8.150 nan 0.000 0.405 36 T N 1.454 116.003 114.554 -0.008 0.000 2.848 36 T HA 0.561 4.911 4.350 0.000 0.000 0.285 36 T C -0.314 174.285 174.700 -0.168 0.000 0.995 36 T CA -0.356 61.740 62.100 -0.007 0.000 0.970 36 T CB 1.025 69.945 68.868 0.088 0.000 0.976 36 T HN 0.887 nan 8.240 nan 0.000 0.441 37 K N 1.919 122.092 120.400 -0.378 0.000 3.619 37 K HA -0.120 4.200 4.320 0.000 0.000 0.275 37 K C -0.402 176.082 176.600 -0.193 0.000 0.993 37 K CA 0.048 56.005 56.287 -0.550 0.000 0.787 37 K CB -1.466 30.546 32.500 -0.815 0.000 1.431 37 K HN 0.533 nan 8.250 nan 0.000 0.451 38 V N -1.574 118.286 119.914 -0.089 0.000 3.046 38 V HA 0.772 4.893 4.120 0.000 0.000 0.316 38 V C -0.394 175.782 176.094 0.137 0.000 1.104 38 V CA -0.874 61.442 62.300 0.026 0.000 1.006 38 V CB 2.059 33.905 31.823 0.038 0.000 1.058 38 V HN 0.357 nan 8.190 nan 0.000 0.440 39 K N 1.662 122.174 120.400 0.187 0.000 2.443 39 K HA 0.600 4.920 4.320 0.000 0.000 0.252 39 K C 0.003 176.654 176.600 0.084 0.000 0.933 39 K CA -0.148 56.241 56.287 0.171 0.000 0.792 39 K CB 2.138 34.680 32.500 0.071 0.000 1.185 39 K HN 1.234 nan 8.250 nan 0.000 0.425 40 S N 1.628 117.237 115.700 -0.152 0.000 2.566 40 S HA 0.028 4.498 4.470 0.000 0.000 0.280 40 S C 0.977 175.406 174.600 -0.285 0.000 1.343 40 S CA -0.115 57.694 58.200 -0.651 0.000 1.036 40 S CB 0.998 63.711 63.200 -0.811 0.000 0.866 40 S HN 0.609 nan 8.310 nan 0.000 0.526 41 V N -2.290 117.463 119.914 -0.268 0.000 3.605 41 V HA 0.463 4.584 4.120 0.000 0.000 0.284 41 V C 0.148 176.174 176.094 -0.113 0.000 1.386 41 V CA 0.363 62.585 62.300 -0.130 0.000 1.053 41 V CB -0.719 31.062 31.823 -0.070 0.000 0.857 41 V HN 0.883 nan 8.190 nan 0.000 0.436 42 D N -0.047 120.255 120.400 -0.163 0.000 2.809 42 D HA 0.461 5.101 4.640 0.000 0.000 0.336 42 D C -1.683 174.532 176.300 -0.141 0.000 1.367 42 D CA -0.308 53.629 54.000 -0.106 0.000 0.815 42 D CB 1.857 42.629 40.800 -0.047 0.000 1.381 42 D HN 0.492 nan 8.370 nan 0.000 0.471 43 K N -0.477 119.879 120.400 -0.074 0.000 2.597 43 K HA 0.438 4.759 4.320 0.000 0.000 0.282 43 K C -0.478 176.158 176.600 0.060 0.000 0.975 43 K CA -0.832 55.416 56.287 -0.066 0.000 0.867 43 K CB 1.745 34.196 32.500 -0.081 0.000 1.465 43 K HN 0.308 nan 8.250 nan 0.000 0.417 44 F N 0.931 120.812 119.950 -0.113 0.000 2.478 44 F HA 0.401 4.929 4.527 0.001 0.000 0.260 44 F C -0.089 175.704 175.800 -0.012 0.000 0.974 44 F CA -0.357 57.630 58.000 -0.020 0.000 1.075 44 F CB 0.488 39.507 39.000 0.031 0.000 1.165 44 F HN 0.296 nan 8.300 nan 0.000 0.692 45 L N 0.164 121.318 121.223 -0.115 0.000 2.472 45 L HA 0.389 4.730 4.340 0.000 0.000 0.256 45 L C 1.585 178.407 176.870 -0.080 0.000 1.111 45 L CA -0.151 54.593 54.840 -0.160 0.000 0.800 45 L CB 0.537 42.590 42.059 -0.009 0.000 1.286 45 L HN 0.289 nan 8.230 nan 0.000 0.479 46 A N -0.578 122.267 122.820 0.041 0.000 1.969 46 A HA -0.172 4.149 4.320 0.000 0.000 0.218 46 A C 1.684 179.319 177.584 0.085 0.000 1.169 46 A CA 1.618 53.690 52.037 0.058 0.000 0.635 46 A CB -1.069 17.977 19.000 0.078 0.000 0.810 46 A HN 0.953 nan 8.150 nan 0.000 0.445 47 H N -0.862 118.222 119.070 0.022 0.000 2.536 47 H HA 0.409 4.965 4.556 0.000 0.000 0.276 47 H C -0.377 174.975 175.328 0.041 0.000 1.019 47 H CA 0.049 56.120 56.048 0.039 0.000 1.159 47 H CB -0.326 29.469 29.762 0.055 0.000 1.373 47 H HN 0.554 nan 8.280 nan 0.000 0.584 48 D N 0.080 120.327 120.400 -0.255 0.000 2.523 48 D HA 0.478 5.118 4.640 0.000 0.000 0.236 48 D C -0.932 175.272 176.300 -0.161 0.000 1.094 48 D CA -0.953 52.905 54.000 -0.237 0.000 0.942 48 D CB 1.761 42.350 40.800 -0.352 0.000 1.447 48 D HN 0.196 nan 8.370 nan 0.000 0.479 49 L N 0.302 121.421 121.223 -0.173 0.000 2.431 49 L HA 0.494 4.834 4.340 0.000 0.000 0.266 49 L C -0.897 175.779 176.870 -0.324 0.000 0.978 49 L CA -1.115 53.588 54.840 -0.228 0.000 0.822 49 L CB 1.960 43.922 42.059 -0.161 0.000 1.310 49 L HN 0.401 nan 8.230 nan 0.000 0.409 50 I N 2.202 122.518 120.570 -0.424 0.000 2.377 50 I HA 0.406 4.576 4.170 0.000 0.000 0.293 50 I C -0.849 174.998 176.117 -0.450 0.000 0.987 50 I CA -0.527 60.535 61.300 -0.397 0.000 1.185 50 I CB 1.314 39.124 38.000 -0.317 0.000 1.341 50 I HN 0.451 nan 8.210 nan 0.000 0.455 51 Y N 3.442 123.657 120.300 -0.141 0.000 2.524 51 Y HA 0.372 4.922 4.550 0.000 0.000 0.344 51 Y C 0.353 176.232 175.900 -0.036 0.000 1.012 51 Y CA -0.947 57.107 58.100 -0.077 0.000 1.068 51 Y CB 1.497 39.908 38.460 -0.081 0.000 1.249 51 Y HN 0.422 nan 8.280 nan 0.000 0.468 52 N N 3.423 122.210 118.700 0.145 0.000 2.437 52 N HA 0.405 5.145 4.740 0.000 0.000 0.243 52 N C -1.212 174.355 175.510 0.096 0.000 1.041 52 N CA 0.122 53.226 53.050 0.090 0.000 0.940 52 N CB 0.485 38.995 38.487 0.038 0.000 1.133 52 N HN 0.535 nan 8.380 nan 0.000 0.506 53 I N 0.829 121.468 120.570 0.115 0.000 2.512 53 I HA 0.169 4.339 4.170 0.000 0.000 0.287 53 I C -0.317 175.883 176.117 0.138 0.000 1.069 53 I CA -0.496 60.870 61.300 0.110 0.000 1.056 53 I CB 1.855 39.922 38.000 0.112 0.000 1.229 53 I HN 0.126 nan 8.210 nan 0.000 0.429 54 S N 3.514 119.211 115.700 -0.004 0.000 2.508 54 S HA 0.183 4.654 4.470 0.000 0.000 0.284 54 S C -0.423 173.955 174.600 -0.370 0.000 1.192 54 S CA -0.464 57.632 58.200 -0.173 0.000 1.070 54 S CB 1.300 64.417 63.200 -0.138 0.000 1.004 54 S HN 0.571 nan 8.310 nan 0.000 0.493 55 D N 2.171 122.042 120.400 -0.881 0.000 2.520 55 D HA 0.024 4.664 4.640 0.000 0.000 0.243 55 D C 0.708 176.794 176.300 -0.357 0.000 1.160 55 D CA 0.314 53.775 54.000 -0.899 0.000 0.877 55 D CB 0.693 40.884 40.800 -1.015 0.000 1.150 55 D HN 0.334 nan 8.370 nan 0.000 0.494 56 K N 4.493 124.754 120.400 -0.232 0.000 1.992 56 K HA -0.030 4.290 4.320 0.000 0.000 0.210 56 K C 1.874 178.405 176.600 -0.115 0.000 1.036 56 K CA 0.863 57.067 56.287 -0.139 0.000 0.946 56 K CB -0.416 32.021 32.500 -0.104 0.000 0.742 56 K HN 0.249 nan 8.250 nan 0.000 0.442 57 K N 0.595 120.930 120.400 -0.109 0.000 2.001 57 K HA -0.144 4.176 4.320 0.000 0.000 0.223 57 K C 1.261 177.828 176.600 -0.055 0.000 1.055 57 K CA 1.595 57.842 56.287 -0.066 0.000 0.965 57 K CB -0.522 31.945 32.500 -0.054 0.000 0.730 57 K HN 0.038 nan 8.250 nan 0.000 0.449 58 L N -0.528 120.658 121.223 -0.062 0.000 2.664 58 L HA 0.252 4.593 4.340 0.000 0.000 0.253 58 L C 0.339 177.149 176.870 -0.101 0.000 1.293 58 L CA -0.894 53.916 54.840 -0.050 0.000 1.280 58 L CB 0.428 42.484 42.059 -0.005 0.000 1.993 58 L HN -0.028 nan 8.230 nan 0.000 0.577 59 K N 1.080 121.433 120.400 -0.079 0.000 3.045 59 K HA 0.237 4.558 4.320 0.000 0.000 0.211 59 K C 0.214 176.769 176.600 -0.076 0.000 1.141 59 K CA -0.114 56.112 56.287 -0.102 0.000 1.036 59 K CB 0.243 32.708 32.500 -0.058 0.000 0.851 59 K HN 0.322 nan 8.250 nan 0.000 0.462 60 N N 0.708 119.369 118.700 -0.065 0.000 2.416 60 N HA -0.028 4.712 4.740 0.000 0.000 0.177 60 N C 0.081 175.766 175.510 0.292 0.000 1.036 60 N CA 0.633 53.755 53.050 0.119 0.000 0.901 60 N CB 0.212 38.837 38.487 0.228 0.000 0.976 60 N HN 0.397 nan 8.380 nan 0.000 0.444 61 Y N -3.330 117.037 120.300 0.112 0.000 2.624 61 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 61 Y C -0.466 175.445 175.900 0.017 0.000 1.155 61 Y CA -1.047 57.106 58.100 0.089 0.000 1.046 61 Y CB 0.851 39.371 38.460 0.101 0.000 1.316 61 Y HN -0.334 nan 8.280 nan 0.000 0.457 62 D N 0.133 120.613 120.400 0.133 0.000 2.480 62 D HA 0.125 4.765 4.640 0.000 0.000 0.243 62 D C -0.512 175.849 176.300 0.101 0.000 1.120 62 D CA 0.390 54.386 54.000 -0.007 0.000 0.835 62 D CB 0.866 41.532 40.800 -0.224 0.000 1.204 62 D HN 0.424 nan 8.370 nan 0.000 0.513 63 K N 1.108 121.649 120.400 0.234 0.000 2.371 63 K HA 0.579 4.900 4.320 0.000 0.000 0.251 63 K C -0.707 176.046 176.600 0.255 0.000 0.934 63 K CA -0.764 55.676 56.287 0.255 0.000 0.798 63 K CB 3.454 36.163 32.500 0.348 0.000 1.204 63 K HN -0.268 nan 8.250 nan 0.000 0.427 64 V N 2.028 121.996 119.914 0.090 0.000 2.531 64 V HA 0.315 4.435 4.120 0.000 0.000 0.301 64 V C -0.257 175.669 176.094 -0.280 0.000 1.034 64 V CA -0.916 61.311 62.300 -0.122 0.000 0.865 64 V CB 1.853 33.561 31.823 -0.191 0.000 0.995 64 V HN 0.624 nan 8.190 nan 0.000 0.424 65 K N 2.507 122.578 120.400 -0.547 0.000 2.213 65 K HA 0.565 4.885 4.320 0.000 0.000 0.270 65 K C -0.467 175.866 176.600 -0.446 0.000 1.002 65 K CA -0.179 55.680 56.287 -0.712 0.000 0.868 65 K CB 1.467 33.246 32.500 -1.201 0.000 1.093 65 K HN 0.758 nan 8.250 nan 0.000 0.454 66 T N 2.949 117.329 114.554 -0.290 0.000 2.797 66 T HA 0.272 4.623 4.350 0.000 0.000 0.279 66 T C -0.993 173.580 174.700 -0.211 0.000 0.991 66 T CA -0.607 61.349 62.100 -0.239 0.000 0.979 66 T CB 0.950 69.745 68.868 -0.121 0.000 0.943 66 T HN 0.635 nan 8.240 nan 0.000 0.444 67 E N 3.526 123.584 120.200 -0.236 0.000 2.191 67 E HA 0.486 4.836 4.350 0.000 0.000 0.278 67 E C -0.683 175.993 176.600 0.127 0.000 0.972 67 E CA -0.910 55.434 56.400 -0.094 0.000 0.804 67 E CB 1.281 30.945 29.700 -0.061 0.000 1.110 67 E HN 0.315 nan 8.360 nan 0.000 0.394 68 L N 2.365 123.693 121.223 0.174 0.000 2.271 68 L HA 0.245 4.585 4.340 0.000 0.000 0.265 68 L C 1.012 178.029 176.870 0.244 0.000 1.013 68 L CA -0.320 54.636 54.840 0.193 0.000 0.820 68 L CB 0.859 43.004 42.059 0.143 0.000 1.352 68 L HN 0.573 nan 8.230 nan 0.000 0.443 69 L N 1.074 122.391 121.223 0.157 0.000 2.083 69 L HA -0.114 4.226 4.340 0.000 0.000 0.209 69 L C 0.379 177.297 176.870 0.079 0.000 1.083 69 L CA 1.538 56.437 54.840 0.098 0.000 0.752 69 L CB -0.289 41.798 42.059 0.047 0.000 0.899 69 L HN 0.991 nan 8.230 nan 0.000 0.433 70 N N -3.947 114.819 118.700 0.110 0.000 3.179 70 N HA 0.072 4.813 4.740 0.000 0.000 0.250 70 N C 0.192 175.779 175.510 0.129 0.000 1.507 70 N CA -0.160 52.945 53.050 0.091 0.000 0.883 70 N CB 0.172 38.682 38.487 0.037 0.000 1.435 70 N HN -0.010 nan 8.380 nan 0.000 0.532 71 E N -0.460 119.801 120.200 0.101 0.000 2.152 71 E HA -0.156 4.194 4.350 0.000 0.000 0.192 71 E C -0.046 176.588 176.600 0.056 0.000 0.983 71 E CA 1.598 58.051 56.400 0.088 0.000 0.818 71 E CB -0.188 29.549 29.700 0.062 0.000 0.758 71 E HN 0.642 nan 8.360 nan 0.000 0.467 72 D N 0.896 121.320 120.400 0.040 0.000 2.097 72 D HA -0.186 4.454 4.640 0.000 0.000 0.195 72 D C 1.977 178.293 176.300 0.027 0.000 0.989 72 D CA 1.098 55.110 54.000 0.020 0.000 0.827 72 D CB -0.080 40.724 40.800 0.008 0.000 0.966 72 D HN 0.157 nan 8.370 nan 0.000 0.456 73 L N 0.839 122.100 121.223 0.063 0.000 1.997 73 L HA -0.271 4.069 4.340 0.000 0.000 0.216 73 L C 2.565 179.536 176.870 0.169 0.000 1.074 73 L CA 1.713 56.627 54.840 0.124 0.000 0.763 73 L CB -0.997 41.155 42.059 0.155 0.000 0.890 73 L HN 0.117 nan 8.230 nan 0.000 0.434 74 A N -0.156 122.743 122.820 0.131 0.000 1.908 74 A HA -0.213 4.107 4.320 0.000 0.000 0.218 74 A C 2.312 179.943 177.584 0.080 0.000 1.181 74 A CA 1.619 53.725 52.037 0.116 0.000 0.627 74 A CB -0.371 18.666 19.000 0.061 0.000 0.818 74 A HN 0.357 nan 8.150 nan 0.000 0.445 75 K N -0.264 120.156 120.400 0.034 0.000 2.063 75 K HA -0.187 4.133 4.320 0.000 0.000 0.208 75 K C 2.125 178.699 176.600 -0.043 0.000 1.048 75 K CA 1.504 57.789 56.287 -0.003 0.000 0.928 75 K CB -0.257 32.235 32.500 -0.014 0.000 0.713 75 K HN 0.564 nan 8.250 nan 0.000 0.442 76 K N 0.328 120.670 120.400 -0.097 0.000 2.160 76 K HA -0.182 4.138 4.320 0.000 0.000 0.206 76 K C 1.130 177.487 176.600 -0.404 0.000 1.047 76 K CA 1.550 57.658 56.287 -0.297 0.000 0.930 76 K CB 0.019 32.243 32.500 -0.459 0.000 0.720 76 K HN 0.226 nan 8.250 nan 0.000 0.450 77 Y N -0.462 119.849 120.300 0.019 0.000 2.481 77 Y HA 0.156 4.706 4.550 0.001 0.000 0.247 77 Y C 1.857 177.777 175.900 0.032 0.000 1.151 77 Y CA -0.352 57.770 58.100 0.037 0.000 1.238 77 Y CB 0.525 39.022 38.460 0.063 0.000 1.179 77 Y HN -0.077 nan 8.280 nan 0.000 0.524 78 K N 0.692 121.153 120.400 0.103 0.000 2.074 78 K HA -0.203 4.117 4.320 0.000 0.000 0.209 78 K C 0.232 176.843 176.600 0.019 0.000 1.048 78 K CA 2.008 58.314 56.287 0.031 0.000 0.926 78 K CB -0.047 32.450 32.500 -0.005 0.000 0.713 78 K HN 0.314 nan 8.250 nan 0.000 0.444 79 D N 0.480 120.897 120.400 0.030 0.000 2.440 79 D HA 0.040 4.681 4.640 0.000 0.000 0.216 79 D C -0.341 175.990 176.300 0.052 0.000 1.150 79 D CA 0.065 54.081 54.000 0.025 0.000 0.832 79 D CB 0.549 41.352 40.800 0.005 0.000 0.992 79 D HN 0.117 nan 8.370 nan 0.000 0.502 80 E N 1.001 121.257 120.200 0.095 0.000 2.354 80 E HA 0.137 4.487 4.350 0.000 0.000 0.269 80 E C 0.010 176.693 176.600 0.138 0.000 1.036 80 E CA -0.310 56.163 56.400 0.121 0.000 0.876 80 E CB 2.303 32.120 29.700 0.195 0.000 1.009 80 E HN -0.149 nan 8.360 nan 0.000 0.416 81 V N 4.516 124.495 119.914 0.110 0.000 2.405 81 V HA 0.100 4.220 4.120 0.000 0.000 0.264 81 V C 0.468 176.638 176.094 0.126 0.000 1.048 81 V CA -0.192 62.167 62.300 0.100 0.000 0.966 81 V CB 0.483 32.353 31.823 0.079 0.000 1.015 81 V HN 0.421 nan 8.190 nan 0.000 0.477 82 V N 2.264 122.235 119.914 0.095 0.000 3.126 82 V HA 0.771 4.892 4.120 0.000 0.000 0.314 82 V C -0.804 175.284 176.094 -0.010 0.000 1.138 82 V CA -1.042 61.297 62.300 0.064 0.000 1.034 82 V CB 2.565 34.404 31.823 0.026 0.000 1.075 82 V HN 0.617 nan 8.190 nan 0.000 0.442 83 D N 0.763 121.166 120.400 0.004 0.000 2.198 83 D HA 0.681 5.321 4.640 0.000 0.000 0.247 83 D C -0.798 175.447 176.300 -0.091 0.000 1.010 83 D CA -0.186 53.812 54.000 -0.003 0.000 0.880 83 D CB 2.323 43.198 40.800 0.125 0.000 1.209 83 D HN 0.521 nan 8.370 nan 0.000 0.451 84 V N 1.821 121.673 119.914 -0.104 0.000 2.604 84 V HA 0.450 4.570 4.120 0.000 0.000 0.305 84 V C -1.136 174.977 176.094 0.032 0.000 1.043 84 V CA -0.797 61.418 62.300 -0.141 0.000 0.888 84 V CB 1.656 33.286 31.823 -0.322 0.000 0.995 84 V HN 0.542 nan 8.190 nan 0.000 0.429 85 Y N 2.321 122.563 120.300 -0.097 0.000 2.442 85 Y HA 0.740 5.290 4.550 0.000 0.000 0.330 85 Y C -0.015 175.841 175.900 -0.074 0.000 1.100 85 Y CA 0.120 58.196 58.100 -0.040 0.000 1.034 85 Y CB 2.178 40.620 38.460 -0.030 0.000 1.285 85 Y HN 0.917 nan 8.280 nan 0.000 0.440 86 G N 1.654 110.402 108.800 -0.087 0.000 2.451 86 G HA2 0.368 4.328 3.960 0.000 0.000 0.292 86 G HA3 0.368 4.328 3.960 0.000 0.000 0.292 86 G C -1.895 172.937 174.900 -0.113 0.000 1.427 86 G CA -0.759 44.314 45.100 -0.045 0.000 0.792 86 G HN 0.597 nan 8.290 nan 0.000 0.498 87 S N -0.700 114.987 115.700 -0.021 0.000 2.438 87 S HA 0.540 5.010 4.470 0.000 0.000 0.293 87 S C 0.364 175.014 174.600 0.083 0.000 1.141 87 S CA -0.521 57.693 58.200 0.024 0.000 1.080 87 S CB -0.282 62.978 63.200 0.101 0.000 0.978 87 S HN 0.869 nan 8.310 nan 0.000 0.479 88 N N 3.009 121.698 118.700 -0.018 0.000 2.472 88 N HA 0.703 5.443 4.740 0.000 0.000 0.289 88 N C -0.817 174.779 175.510 0.142 0.000 1.156 88 N CA -0.853 52.129 53.050 -0.113 0.000 0.940 88 N CB 0.774 38.968 38.487 -0.489 0.000 1.200 88 N HN 0.639 nan 8.380 nan 0.000 0.511 89 Y N -3.335 116.869 120.300 -0.159 0.000 2.638 89 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 89 Y C -0.814 174.884 175.900 -0.337 0.000 1.084 89 Y CA -1.086 56.992 58.100 -0.037 0.000 1.068 89 Y CB 0.964 39.466 38.460 0.071 0.000 1.294 89 Y HN 0.566 nan 8.280 nan 0.000 0.480 90 Y N -0.451 119.934 120.300 0.142 0.000 2.784 90 Y HA 0.294 4.845 4.550 0.001 0.000 0.267 90 Y C 0.387 176.355 175.900 0.113 0.000 1.117 90 Y CA -0.174 57.942 58.100 0.027 0.000 1.231 90 Y CB 0.383 38.867 38.460 0.040 0.000 1.441 90 Y HN 0.347 nan 8.280 nan 0.000 0.469 91 V N 3.236 123.354 119.914 0.340 0.000 2.475 91 V HA -0.119 4.001 4.120 0.000 0.000 0.292 91 V C 0.771 177.036 176.094 0.284 0.000 1.003 91 V CA 1.217 63.660 62.300 0.238 0.000 1.120 91 V CB -0.600 31.316 31.823 0.154 0.000 0.937 91 V HN 0.743 nan 8.190 nan 0.000 0.476 92 N N 1.799 120.636 118.700 0.228 0.000 2.818 92 N HA -0.190 4.550 4.740 0.000 0.000 0.250 92 N C 0.076 175.755 175.510 0.283 0.000 1.108 92 N CA 0.445 53.654 53.050 0.265 0.000 0.745 92 N CB -0.812 37.807 38.487 0.220 0.000 1.104 92 N HN 0.812 nan 8.380 nan 0.000 0.557 93 c N 2.428 121.129 118.600 0.168 0.000 2.303 93 c HA 0.636 5.206 4.570 0.000 0.000 0.341 93 c C -0.087 173.937 174.090 -0.110 0.000 1.244 93 c CA -0.427 55.839 56.329 -0.105 0.000 1.765 93 c CB -1.124 41.197 42.510 -0.317 0.000 2.379 93 c HN 0.303 nan 8.230 nan 0.000 0.530 94 Y N 4.846 125.155 120.300 0.016 0.000 2.442 94 Y HA 0.863 5.413 4.550 -0.000 0.000 0.344 94 Y C -0.734 175.021 175.900 -0.242 0.000 0.976 94 Y CA -1.718 56.303 58.100 -0.132 0.000 1.040 94 Y CB 0.931 39.357 38.460 -0.057 0.000 1.228 94 Y HN 0.741 nan 8.280 nan 0.000 0.451 95 F N -0.794 118.854 119.950 -0.504 0.000 2.662 95 F HA 0.639 5.166 4.527 0.001 0.000 0.319 95 F C -1.207 174.225 175.800 -0.613 0.000 1.079 95 F CA -1.103 56.247 58.000 -1.083 0.000 1.062 95 F CB 0.468 38.985 39.000 -0.805 0.000 1.299 95 F HN 0.519 nan 8.300 nan 0.000 0.487 96 S N 1.311 116.770 115.700 -0.402 0.000 2.640 96 S HA 0.598 5.068 4.470 0.000 0.000 0.262 96 S C 0.563 175.197 174.600 0.057 0.000 1.232 96 S CA 0.082 58.274 58.200 -0.013 0.000 0.988 96 S CB 1.442 64.811 63.200 0.282 0.000 1.034 96 S HN 0.757 nan 8.310 nan 0.000 0.569 97 S N -0.002 115.718 115.700 0.035 0.000 3.039 97 S HA 0.184 4.655 4.470 0.000 0.000 0.251 97 S C 0.257 174.901 174.600 0.074 0.000 1.064 97 S CA -0.330 57.892 58.200 0.037 0.000 0.822 97 S CB -0.257 62.899 63.200 -0.074 0.000 0.802 97 S HN 0.579 nan 8.310 nan 0.000 0.519 98 K N 1.596 122.036 120.400 0.067 0.000 2.927 98 K HA -0.182 4.139 4.320 0.000 0.000 0.265 98 K C -0.213 176.419 176.600 0.053 0.000 1.037 98 K CA 1.163 57.491 56.287 0.069 0.000 0.783 98 K CB -1.663 30.885 32.500 0.079 0.000 1.211 98 K HN 0.373 nan 8.250 nan 0.000 0.470 99 D N -0.133 120.286 120.400 0.032 0.000 2.355 99 D HA 0.019 4.659 4.640 0.000 0.000 0.218 99 D C 0.062 176.362 176.300 -0.001 0.000 1.004 99 D CA 0.379 54.386 54.000 0.011 0.000 0.880 99 D CB -0.250 40.541 40.800 -0.016 0.000 0.911 99 D HN 0.480 nan 8.370 nan 0.000 0.528 100 N N -0.458 118.253 118.700 0.019 0.000 2.696 100 N HA -0.174 4.566 4.740 0.000 0.000 0.249 100 N C -0.672 174.839 175.510 0.002 0.000 1.090 100 N CA -0.031 53.067 53.050 0.081 0.000 0.716 100 N CB -0.918 37.685 38.487 0.193 0.000 1.020 100 N HN 0.026 nan 8.380 nan 0.000 0.548 101 V N 1.657 121.381 119.914 -0.316 0.000 2.149 101 V HA 0.059 4.179 4.120 0.000 0.000 0.245 101 V C 1.029 176.583 176.094 -0.900 0.000 1.349 101 V CA -0.415 61.319 62.300 -0.943 0.000 1.289 101 V CB -1.353 29.873 31.823 -0.996 0.000 1.401 101 V HN 0.380 nan 8.190 nan 0.000 0.501 102 W N 4.648 125.652 121.300 -0.494 0.000 1.545 102 W HA 0.177 4.837 4.660 0.000 0.000 0.317 102 W C 1.263 177.575 176.519 -0.345 0.000 1.429 102 W CA 0.253 57.453 57.345 -0.241 0.000 1.706 102 W CB -0.266 29.239 29.460 0.076 0.000 1.496 102 W HN 0.727 nan 8.180 nan 0.000 0.793 103 W N -0.906 120.443 121.300 0.081 0.000 2.612 103 W HA -0.331 4.329 4.660 -0.000 0.000 0.266 103 W C -0.560 175.953 176.519 -0.010 0.000 1.034 103 W CA 1.112 58.442 57.345 -0.026 0.000 0.531 103 W CB -3.181 26.144 29.460 -0.226 0.000 2.052 103 W HN 0.917 nan 8.180 nan 0.000 1.427 104 H N -0.350 118.536 119.070 -0.306 0.000 2.600 104 H HA 0.718 5.274 4.556 0.000 0.000 0.357 104 H C 0.570 175.830 175.328 -0.114 0.000 1.106 104 H CA -1.363 54.566 56.048 -0.198 0.000 1.193 104 H CB 1.082 30.689 29.762 -0.258 0.000 1.594 104 H HN 0.469 nan 8.280 nan 0.000 0.526 105 G N 3.726 112.637 108.800 0.184 0.000 2.353 105 G HA2 0.336 4.296 3.960 0.000 0.000 0.239 105 G HA3 0.336 4.296 3.960 0.000 0.000 0.239 105 G C -0.540 174.489 174.900 0.214 0.000 1.295 105 G CA -0.575 44.627 45.100 0.170 0.000 0.884 105 G HN 0.953 nan 8.290 nan 0.000 0.537 106 K N 0.408 120.881 120.400 0.121 0.000 2.385 106 K HA 0.797 5.117 4.320 0.000 0.000 0.248 106 K C -1.136 175.488 176.600 0.041 0.000 0.955 106 K CA -0.858 55.461 56.287 0.053 0.000 0.816 106 K CB 2.401 34.633 32.500 -0.446 0.000 1.250 106 K HN 0.399 nan 8.250 nan 0.000 0.434 107 T N 0.017 114.525 114.554 -0.076 0.000 2.864 107 T HA 0.536 4.887 4.350 0.000 0.000 0.299 107 T C -1.428 172.992 174.700 -0.466 0.000 1.166 107 T CA -0.432 61.370 62.100 -0.497 0.000 1.007 107 T CB 1.163 69.428 68.868 -1.006 0.000 1.219 107 T HN 0.768 nan 8.240 nan 0.000 0.506 108 c N 3.253 121.367 118.600 -0.810 0.000 2.707 108 c HA 0.960 5.531 4.570 0.000 0.000 0.313 108 c C -0.171 173.439 174.090 -0.800 0.000 1.209 108 c CA -0.718 55.090 56.329 -0.867 0.000 1.635 108 c CB 0.783 42.569 42.510 -1.207 0.000 2.206 108 c HN 1.070 nan 8.230 nan 0.000 0.485 109 M N 0.771 120.056 119.600 -0.524 0.000 3.419 109 M HA 0.688 5.168 4.480 0.000 0.000 0.287 109 M C -2.328 173.741 176.300 -0.385 0.000 1.333 109 M CA -0.665 54.489 55.300 -0.244 0.000 0.843 109 M CB 1.711 34.196 32.600 -0.191 0.000 1.686 109 M HN 0.563 nan 8.290 nan 0.000 0.491 110 Y N -0.068 120.283 120.300 0.085 0.000 2.477 110 Y HA 0.692 5.243 4.550 0.000 0.000 0.347 110 Y C 0.903 176.833 175.900 0.049 0.000 0.981 110 Y CA 0.410 58.559 58.100 0.082 0.000 1.033 110 Y CB 2.000 40.536 38.460 0.127 0.000 1.245 110 Y HN 1.147 nan 8.280 nan 0.000 0.455 111 G N 1.591 110.486 108.800 0.159 0.000 2.651 111 G HA2 -0.059 3.902 3.960 0.000 0.000 0.315 111 G HA3 -0.059 3.902 3.960 0.000 0.000 0.315 111 G C 1.141 176.021 174.900 -0.034 0.000 1.258 111 G CA 0.813 45.945 45.100 0.054 0.000 1.002 111 G HN 2.068 nan 8.290 nan 0.000 0.551 112 G N -1.281 107.489 108.800 -0.049 0.000 2.168 112 G HA2 -0.189 3.771 3.960 0.000 0.000 0.263 112 G HA3 -0.189 3.771 3.960 0.000 0.000 0.263 112 G C 0.367 175.193 174.900 -0.123 0.000 0.977 112 G CA 1.002 46.061 45.100 -0.069 0.000 0.659 112 G HN 1.480 nan 8.290 nan 0.000 0.533 113 I N 1.859 122.302 120.570 -0.211 0.000 2.354 113 I HA 0.503 4.673 4.170 0.000 0.000 0.292 113 I C 0.460 176.367 176.117 -0.350 0.000 0.989 113 I CA -0.223 60.871 61.300 -0.344 0.000 1.188 113 I CB 1.838 39.504 38.000 -0.558 0.000 1.342 113 I HN 0.217 nan 8.210 nan 0.000 0.457 114 T N 2.293 116.727 114.554 -0.200 0.000 2.861 114 T HA 0.381 4.731 4.350 0.000 0.000 0.287 114 T C -0.440 174.265 174.700 0.007 0.000 1.003 114 T CA -1.228 60.825 62.100 -0.078 0.000 0.977 114 T CB 1.562 70.405 68.868 -0.041 0.000 0.996 114 T HN 0.628 nan 8.240 nan 0.000 0.448 115 K N 1.565 122.032 120.400 0.111 0.000 2.511 115 K HA -0.128 4.193 4.320 0.000 0.000 0.277 115 K C 0.518 177.121 176.600 0.005 0.000 1.025 115 K CA 0.170 56.517 56.287 0.101 0.000 1.112 115 K CB 0.265 32.808 32.500 0.072 0.000 0.859 115 K HN 0.844 nan 8.250 nan 0.000 0.485 116 H N 1.830 120.857 119.070 -0.071 0.000 2.343 116 H HA -0.021 4.535 4.556 0.000 0.000 0.303 116 H C 0.062 175.249 175.328 -0.234 0.000 1.068 116 H CA 1.249 57.198 56.048 -0.165 0.000 1.359 116 H CB 0.327 30.040 29.762 -0.082 0.000 1.402 116 H HN 0.774 nan 8.280 nan 0.000 0.515 117 E N 0.556 120.630 120.200 -0.211 0.000 2.316 117 E HA 0.135 4.485 4.350 0.000 0.000 0.275 117 E C 0.556 177.018 176.600 -0.231 0.000 1.029 117 E CA 0.493 56.744 56.400 -0.249 0.000 0.871 117 E CB 0.317 29.979 29.700 -0.063 0.000 1.022 117 E HN 0.823 nan 8.360 nan 0.000 0.418 118 G N 4.857 113.508 108.800 -0.249 0.000 2.166 118 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 118 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 118 G C 0.776 175.532 174.900 -0.239 0.000 0.986 118 G CA 0.700 45.685 45.100 -0.191 0.000 0.683 118 G HN 0.602 nan 8.290 nan 0.000 0.527 119 N N -0.036 118.447 118.700 -0.363 0.000 2.236 119 N HA 0.142 4.883 4.740 0.000 0.000 0.196 119 N C 0.526 175.814 175.510 -0.370 0.000 1.114 119 N CA 0.121 52.959 53.050 -0.354 0.000 0.859 119 N CB 0.049 38.351 38.487 -0.308 0.000 0.982 119 N HN 0.726 nan 8.380 nan 0.000 0.493 120 H N -1.032 117.853 119.070 -0.308 0.000 2.479 120 H HA 0.229 4.785 4.556 0.000 0.000 0.335 120 H C -0.452 174.698 175.328 -0.297 0.000 1.142 120 H CA -0.976 54.901 56.048 -0.286 0.000 1.234 120 H CB 0.961 30.629 29.762 -0.157 0.000 1.503 120 H HN -0.035 nan 8.280 nan 0.000 0.510 121 F N 1.592 121.605 119.950 0.105 0.000 2.543 121 F HA -0.088 4.439 4.527 0.000 0.000 0.375 121 F C 1.425 177.243 175.800 0.030 0.000 1.075 121 F CA -0.273 57.752 58.000 0.042 0.000 1.225 121 F CB 0.440 39.450 39.000 0.017 0.000 1.099 121 F HN 0.624 nan 8.300 nan 0.000 0.561 122 D N 2.319 122.840 120.400 0.202 0.000 2.421 122 D HA -0.151 4.489 4.640 0.000 0.000 0.223 122 D C 0.052 176.409 176.300 0.095 0.000 0.979 122 D CA 0.972 55.041 54.000 0.115 0.000 0.959 122 D CB -0.280 40.575 40.800 0.092 0.000 0.874 122 D HN 0.568 nan 8.370 nan 0.000 0.513 123 N N -2.638 116.130 118.700 0.113 0.000 2.934 123 N HA 0.175 4.915 4.740 0.000 0.000 0.253 123 N C 1.147 176.688 175.510 0.051 0.000 1.466 123 N CA -0.500 52.589 53.050 0.065 0.000 0.858 123 N CB 0.498 39.011 38.487 0.044 0.000 1.459 123 N HN -0.155 nan 8.380 nan 0.000 0.532 124 G N 0.545 109.359 108.800 0.025 0.000 2.505 124 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 124 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 124 G C 0.506 175.408 174.900 0.003 0.000 1.145 124 G CA 0.910 46.017 45.100 0.012 0.000 0.761 124 G HN 0.806 nan 8.290 nan 0.000 0.571 125 N N 0.884 119.575 118.700 -0.015 0.000 2.513 125 N HA 0.215 4.955 4.740 0.000 0.000 0.268 125 N C -0.268 175.194 175.510 -0.081 0.000 1.180 125 N CA -0.077 52.939 53.050 -0.058 0.000 0.948 125 N CB 1.255 39.686 38.487 -0.095 0.000 1.083 125 N HN 0.170 nan 8.380 nan 0.000 0.455 126 L N 0.076 121.250 121.223 -0.081 0.000 2.375 126 L HA 0.241 4.582 4.340 0.000 0.000 0.271 126 L C 0.824 177.570 176.870 -0.206 0.000 1.107 126 L CA -1.013 53.784 54.840 -0.072 0.000 0.806 126 L CB 0.490 42.535 42.059 -0.024 0.000 1.146 126 L HN 0.485 nan 8.230 nan 0.000 0.447 127 Q N 2.033 121.681 119.800 -0.252 0.000 2.332 127 Q HA 0.151 4.492 4.340 0.000 0.000 0.263 127 Q C -1.046 174.888 176.000 -0.109 0.000 0.979 127 Q CA 0.352 55.993 55.803 -0.270 0.000 0.885 127 Q CB 0.689 29.334 28.738 -0.155 0.000 1.218 127 Q HN 0.505 nan 8.270 nan 0.000 0.405 128 N N 1.400 120.033 118.700 -0.112 0.000 2.443 128 N HA 0.567 5.307 4.740 0.000 0.000 0.295 128 N C -1.586 173.878 175.510 -0.075 0.000 1.076 128 N CA -0.526 52.477 53.050 -0.079 0.000 0.919 128 N CB 1.742 40.180 38.487 -0.082 0.000 1.176 128 N HN 0.303 nan 8.380 nan 0.000 0.487 129 V N 2.215 122.080 119.914 -0.082 0.000 2.588 129 V HA 0.391 4.511 4.120 0.000 0.000 0.304 129 V C -0.704 175.281 176.094 -0.180 0.000 1.042 129 V CA -0.871 61.369 62.300 -0.099 0.000 0.877 129 V CB 1.696 33.484 31.823 -0.060 0.000 0.996 129 V HN 0.467 nan 8.190 nan 0.000 0.425 130 L N 6.104 127.206 121.223 -0.201 0.000 2.312 130 L HA 0.712 5.052 4.340 0.000 0.000 0.281 130 L C -0.486 176.149 176.870 -0.392 0.000 1.070 130 L CA 0.277 54.944 54.840 -0.289 0.000 0.805 130 L CB 1.595 43.527 42.059 -0.211 0.000 1.174 130 L HN 0.466 nan 8.230 nan 0.000 0.434 131 V N 5.673 125.207 119.914 -0.633 0.000 2.444 131 V HA 0.552 4.672 4.120 0.000 0.000 0.294 131 V C -0.082 175.644 176.094 -0.613 0.000 1.022 131 V CA -0.692 61.171 62.300 -0.727 0.000 0.850 131 V CB 1.397 32.440 31.823 -1.300 0.000 0.992 131 V HN 0.704 nan 8.190 nan 0.000 0.426 132 R N 3.160 123.421 120.500 -0.398 0.000 2.346 132 R HA 0.706 5.046 4.340 0.000 0.000 0.311 132 R C -1.122 174.969 176.300 -0.349 0.000 0.983 132 R CA -0.612 55.273 56.100 -0.357 0.000 0.880 132 R CB 2.089 32.219 30.300 -0.284 0.000 1.100 132 R HN 0.516 nan 8.270 nan 0.000 0.453 133 V N 4.349 124.041 119.914 -0.372 0.000 2.398 133 V HA 0.287 4.407 4.120 0.000 0.000 0.286 133 V C -0.891 174.929 176.094 -0.457 0.000 1.026 133 V CA -0.725 61.399 62.300 -0.292 0.000 0.868 133 V CB 1.003 32.757 31.823 -0.115 0.000 0.982 133 V HN 0.589 nan 8.190 nan 0.000 0.443 134 Y N 2.471 122.534 120.300 -0.394 0.000 2.331 134 Y HA 0.481 5.032 4.550 0.000 0.000 0.338 134 Y C 0.486 176.244 175.900 -0.237 0.000 0.976 134 Y CA -0.606 57.289 58.100 -0.342 0.000 1.137 134 Y CB 1.470 39.607 38.460 -0.539 0.000 1.172 134 Y HN 0.597 nan 8.280 nan 0.000 0.478 135 E N 3.582 123.773 120.200 -0.014 0.000 2.114 135 E HA 0.225 4.576 4.350 0.000 0.000 0.266 135 E C -0.508 176.134 176.600 0.069 0.000 0.896 135 E CA -0.504 55.916 56.400 0.032 0.000 0.750 135 E CB 0.569 30.311 29.700 0.069 0.000 1.121 135 E HN 0.595 nan 8.360 nan 0.000 0.413 136 N N 3.663 122.412 118.700 0.081 0.000 2.735 136 N HA -0.247 4.493 4.740 0.000 0.000 0.248 136 N C -0.278 175.279 175.510 0.079 0.000 1.083 136 N CA 1.508 54.605 53.050 0.079 0.000 0.703 136 N CB -0.708 37.822 38.487 0.072 0.000 1.005 136 N HN 0.791 nan 8.380 nan 0.000 0.550 137 K N -3.025 117.439 120.400 0.106 0.000 3.595 137 K HA -0.181 4.139 4.320 0.000 0.000 0.264 137 K C -0.264 176.479 176.600 0.238 0.000 1.163 137 K CA 1.050 57.415 56.287 0.130 0.000 1.011 137 K CB -0.461 32.081 32.500 0.071 0.000 1.297 137 K HN 0.300 nan 8.250 nan 0.000 0.520 138 R N 1.701 122.294 120.500 0.155 0.000 2.254 138 R HA 0.156 4.496 4.340 0.000 0.000 0.318 138 R C -0.075 176.159 176.300 -0.110 0.000 1.031 138 R CA -0.418 55.726 56.100 0.074 0.000 0.905 138 R CB 0.738 31.046 30.300 0.013 0.000 1.050 138 R HN 0.182 nan 8.270 nan 0.000 0.456 139 N N 2.412 120.894 118.700 -0.362 0.000 2.454 139 N HA -0.067 4.673 4.740 0.000 0.000 0.285 139 N C 0.653 175.965 175.510 -0.331 0.000 1.233 139 N CA -0.230 52.396 53.050 -0.707 0.000 1.036 139 N CB 0.595 38.599 38.487 -0.806 0.000 1.423 139 N HN 0.542 nan 8.380 nan 0.000 0.495 140 T N 1.282 115.690 114.554 -0.243 0.000 2.978 140 T HA 0.105 4.455 4.350 0.000 0.000 0.262 140 T C 0.980 175.622 174.700 -0.096 0.000 1.063 140 T CA 0.473 62.502 62.100 -0.118 0.000 1.140 140 T CB 0.487 69.321 68.868 -0.057 0.000 0.886 140 T HN 0.423 nan 8.240 nan 0.000 0.470 141 I N 0.126 120.624 120.570 -0.120 0.000 2.918 141 I HA 0.506 4.677 4.170 0.000 0.000 0.301 141 I C -1.870 174.192 176.117 -0.092 0.000 1.312 141 I CA -0.805 60.466 61.300 -0.048 0.000 1.007 141 I CB 2.379 40.417 38.000 0.064 0.000 1.281 141 I HN 0.073 nan 8.210 nan 0.000 0.440 142 S N 5.762 121.419 115.700 -0.072 0.000 2.536 142 S HA 0.824 5.294 4.470 0.000 0.000 0.287 142 S C -1.058 173.490 174.600 -0.087 0.000 1.101 142 S CA -0.486 57.617 58.200 -0.162 0.000 0.950 142 S CB 1.929 65.001 63.200 -0.213 0.000 1.056 142 S HN 0.518 nan 8.310 nan 0.000 0.481 143 F N -0.330 119.421 119.950 -0.331 0.000 2.715 143 F HA 0.841 5.368 4.527 0.001 0.000 0.318 143 F C -0.712 174.867 175.800 -0.369 0.000 1.141 143 F CA -1.183 56.558 58.000 -0.432 0.000 0.950 143 F CB 0.851 39.268 39.000 -0.972 0.000 1.374 143 F HN 0.418 nan 8.300 nan 0.000 0.477 144 E N 0.577 120.711 120.200 -0.110 0.000 2.281 144 E HA 0.689 5.039 4.350 0.000 0.000 0.262 144 E C -1.241 175.380 176.600 0.035 0.000 0.933 144 E CA -1.337 54.978 56.400 -0.142 0.000 0.809 144 E CB 2.886 32.530 29.700 -0.093 0.000 1.242 144 E HN 0.681 nan 8.360 nan 0.000 0.418 145 V N -1.369 118.538 119.914 -0.012 0.000 3.074 145 V HA 0.612 4.732 4.120 0.000 0.000 0.314 145 V C -0.979 175.115 176.094 0.000 0.000 1.117 145 V CA -0.838 61.492 62.300 0.050 0.000 1.014 145 V CB 1.854 33.723 31.823 0.076 0.000 1.057 145 V HN 0.638 nan 8.190 nan 0.000 0.438 146 Q N 0.301 120.102 119.800 0.002 0.000 2.394 146 Q HA 0.752 5.092 4.340 0.000 0.000 0.273 146 Q C -0.879 175.104 176.000 -0.028 0.000 1.089 146 Q CA -0.413 55.381 55.803 -0.014 0.000 0.812 146 Q CB 2.374 31.106 28.738 -0.010 0.000 1.353 146 Q HN 1.040 nan 8.270 nan 0.000 0.438 147 T N -0.630 113.922 114.554 -0.002 0.000 2.903 147 T HA 0.207 4.557 4.350 0.000 0.000 0.299 147 T C -0.511 174.248 174.700 0.099 0.000 1.093 147 T CA -0.673 61.431 62.100 0.006 0.000 1.002 147 T CB 0.949 69.816 68.868 -0.001 0.000 1.127 147 T HN 0.723 nan 8.240 nan 0.000 0.488 148 D N 2.112 122.564 120.400 0.086 0.000 2.349 148 D HA 0.100 4.740 4.640 0.000 0.000 0.224 148 D C 0.064 176.496 176.300 0.220 0.000 1.029 148 D CA 0.198 54.275 54.000 0.129 0.000 0.879 148 D CB 0.114 40.869 40.800 -0.075 0.000 0.906 148 D HN 0.447 nan 8.370 nan 0.000 0.528 149 K N 0.225 120.740 120.400 0.192 0.000 2.207 149 K HA 0.353 4.673 4.320 0.000 0.000 0.255 149 K C 0.635 177.191 176.600 -0.074 0.000 0.941 149 K CA -0.780 55.542 56.287 0.058 0.000 0.825 149 K CB 2.458 34.991 32.500 0.055 0.000 1.119 149 K HN -0.264 nan 8.250 nan 0.000 0.430 150 K N 0.382 120.543 120.400 -0.399 0.000 2.031 150 K HA -0.038 4.282 4.320 0.000 0.000 0.205 150 K C 0.806 177.374 176.600 -0.054 0.000 1.049 150 K CA 0.885 56.977 56.287 -0.324 0.000 0.939 150 K CB 0.117 32.358 32.500 -0.432 0.000 0.717 150 K HN 0.313 nan 8.250 nan 0.000 0.438 151 S N 1.219 116.876 115.700 -0.072 0.000 2.420 151 S HA 0.311 4.781 4.470 0.000 0.000 0.313 151 S C -1.090 173.505 174.600 -0.008 0.000 1.079 151 S CA -0.692 57.498 58.200 -0.018 0.000 1.104 151 S CB 0.877 64.063 63.200 -0.024 0.000 0.969 151 S HN 0.052 nan 8.310 nan 0.000 0.471 152 V N 5.723 125.646 119.914 0.016 0.000 2.680 152 V HA 0.688 4.808 4.120 0.000 0.000 0.309 152 V C 0.272 176.367 176.094 0.001 0.000 1.052 152 V CA -0.589 61.714 62.300 0.004 0.000 0.908 152 V CB 2.085 33.918 31.823 0.017 0.000 1.001 152 V HN 0.994 nan 8.190 nan 0.000 0.431 153 T N 3.932 118.472 114.554 -0.024 0.000 2.940 153 T HA 0.329 4.679 4.350 0.000 0.000 0.309 153 T C 1.324 176.014 174.700 -0.016 0.000 1.056 153 T CA 0.274 62.357 62.100 -0.028 0.000 1.137 153 T CB 1.278 70.118 68.868 -0.047 0.000 0.976 153 T HN 1.331 nan 8.240 nan 0.000 0.547 154 A N 1.792 124.585 122.820 -0.044 0.000 2.024 154 A HA -0.150 4.170 4.320 0.000 0.000 0.220 154 A C 2.412 180.049 177.584 0.087 0.000 1.164 154 A CA 1.853 53.802 52.037 -0.146 0.000 0.643 154 A CB -0.987 17.714 19.000 -0.498 0.000 0.806 154 A HN 1.018 nan 8.150 nan 0.000 0.451 155 Q N -0.223 119.575 119.800 -0.002 0.000 2.030 155 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 155 Q C 2.072 178.027 176.000 -0.075 0.000 0.986 155 Q CA 2.096 57.706 55.803 -0.322 0.000 0.843 155 Q CB -0.255 28.058 28.738 -0.707 0.000 0.904 155 Q HN 0.802 nan 8.270 nan 0.000 0.420 156 E N -0.181 119.993 120.200 -0.043 0.000 2.160 156 E HA -0.194 4.156 4.350 0.000 0.000 0.195 156 E C 1.912 178.480 176.600 -0.053 0.000 0.991 156 E CA 1.131 57.454 56.400 -0.128 0.000 0.810 156 E CB -0.052 29.412 29.700 -0.393 0.000 0.742 156 E HN 0.485 nan 8.360 nan 0.000 0.466 157 L N 0.357 121.645 121.223 0.108 0.000 2.209 157 L HA -0.047 4.294 4.340 0.000 0.000 0.207 157 L C 2.355 179.417 176.870 0.320 0.000 1.094 157 L CA 0.676 55.638 54.840 0.204 0.000 0.790 157 L CB -0.298 41.955 42.059 0.323 0.000 0.932 157 L HN 0.153 nan 8.230 nan 0.000 0.447 158 D N 1.116 121.810 120.400 0.491 0.000 2.104 158 D HA -0.199 4.441 4.640 0.000 0.000 0.194 158 D C 2.165 178.715 176.300 0.416 0.000 0.994 158 D CA 1.575 55.901 54.000 0.543 0.000 0.830 158 D CB 0.029 41.301 40.800 0.787 0.000 0.959 158 D HN 0.232 nan 8.370 nan 0.000 0.452 159 I N 0.272 121.112 120.570 0.451 0.000 2.127 159 I HA -0.277 3.893 4.170 0.000 0.000 0.241 159 I C 2.513 178.882 176.117 0.419 0.000 1.075 159 I CA 1.243 62.885 61.300 0.570 0.000 1.334 159 I CB -0.184 38.137 38.000 0.535 0.000 1.040 159 I HN -0.007 nan 8.210 nan 0.000 0.405 160 K N 0.857 121.430 120.400 0.289 0.000 2.044 160 K HA -0.217 4.103 4.320 0.000 0.000 0.210 160 K C 2.258 179.040 176.600 0.303 0.000 1.049 160 K CA 1.693 58.120 56.287 0.234 0.000 0.927 160 K CB -0.417 32.154 32.500 0.119 0.000 0.713 160 K HN 0.353 nan 8.250 nan 0.000 0.443 161 A N 2.245 125.252 122.820 0.310 0.000 1.865 161 A HA -0.221 4.099 4.320 0.000 0.000 0.217 161 A C 2.092 179.881 177.584 0.342 0.000 1.191 161 A CA 1.694 53.972 52.037 0.401 0.000 0.623 161 A CB -0.463 18.673 19.000 0.227 0.000 0.826 161 A HN 0.249 nan 8.150 nan 0.000 0.444 162 R N -0.441 120.199 120.500 0.233 0.000 2.115 162 R HA -0.089 4.251 4.340 0.000 0.000 0.226 162 R C 1.889 178.309 176.300 0.200 0.000 1.100 162 R CA 1.338 57.518 56.100 0.134 0.000 0.980 162 R CB -0.941 29.314 30.300 -0.074 0.000 0.875 162 R HN 0.623 nan 8.270 nan 0.000 0.445 163 N N 1.423 120.293 118.700 0.284 0.000 2.069 163 N HA -0.215 4.525 4.740 0.000 0.000 0.191 163 N C 1.569 177.160 175.510 0.135 0.000 1.031 163 N CA 1.221 54.419 53.050 0.248 0.000 0.852 163 N CB -0.346 38.305 38.487 0.274 0.000 1.018 163 N HN 0.172 nan 8.380 nan 0.000 0.423 164 F N 0.776 120.699 119.950 -0.045 0.000 2.065 164 F HA -0.135 4.392 4.527 0.001 0.000 0.298 164 F C 1.918 177.555 175.800 -0.272 0.000 1.112 164 F CA 1.514 59.355 58.000 -0.265 0.000 1.212 164 F CB -0.322 38.259 39.000 -0.700 0.000 0.975 164 F HN 0.099 nan 8.300 nan 0.000 0.476 165 L N -0.450 120.781 121.223 0.013 0.000 2.217 165 L HA -0.153 4.187 4.340 0.000 0.000 0.211 165 L C 2.307 179.117 176.870 -0.099 0.000 1.107 165 L CA 0.726 55.545 54.840 -0.036 0.000 0.783 165 L CB -0.478 41.602 42.059 0.035 0.000 0.919 165 L HN 0.204 nan 8.230 nan 0.000 0.442 166 I N -0.074 120.464 120.570 -0.055 0.000 2.252 166 I HA -0.286 3.884 4.170 0.000 0.000 0.245 166 I C 1.979 178.063 176.117 -0.056 0.000 1.102 166 I CA 1.613 62.907 61.300 -0.010 0.000 1.385 166 I CB -0.263 37.805 38.000 0.113 0.000 1.064 166 I HN 0.313 nan 8.210 nan 0.000 0.414 167 N N 0.173 118.794 118.700 -0.131 0.000 2.135 167 N HA -0.194 4.546 4.740 0.000 0.000 0.186 167 N C 1.819 177.170 175.510 -0.266 0.000 1.027 167 N CA 0.895 53.832 53.050 -0.188 0.000 0.849 167 N CB 0.021 38.377 38.487 -0.218 0.000 1.002 167 N HN 0.087 nan 8.380 nan 0.000 0.425 168 K N 0.824 120.961 120.400 -0.437 0.000 2.076 168 K HA 0.104 4.424 4.320 0.000 0.000 0.204 168 K C 0.863 177.363 176.600 -0.167 0.000 1.051 168 K CA 1.127 57.169 56.287 -0.408 0.000 0.949 168 K CB 0.448 32.524 32.500 -0.706 0.000 0.726 168 K HN -0.135 nan 8.250 nan 0.000 0.443 169 K N 0.272 120.619 120.400 -0.090 0.000 2.413 169 K HA 0.215 4.535 4.320 0.000 0.000 0.204 169 K C -0.777 175.866 176.600 0.073 0.000 1.041 169 K CA -0.016 56.296 56.287 0.042 0.000 1.082 169 K CB 0.097 32.676 32.500 0.131 0.000 0.871 169 K HN 0.290 nan 8.250 nan 0.000 0.535 170 N N 1.518 120.221 118.700 0.005 0.000 2.725 170 N HA -0.225 4.515 4.740 0.000 0.000 0.251 170 N C 0.816 176.353 175.510 0.044 0.000 1.031 170 N CA 0.181 53.242 53.050 0.018 0.000 0.720 170 N CB -0.802 37.686 38.487 0.003 0.000 0.930 170 N HN 0.057 nan 8.380 nan 0.000 0.543 171 L N -0.187 121.035 121.223 -0.003 0.000 2.021 171 L HA -0.130 4.210 4.340 0.000 0.000 0.215 171 L C 0.099 176.764 176.870 -0.342 0.000 1.074 171 L CA 1.964 56.710 54.840 -0.157 0.000 0.760 171 L CB -0.137 41.669 42.059 -0.422 0.000 0.889 171 L HN 0.300 nan 8.230 nan 0.000 0.433 172 Y N -0.500 119.869 120.300 0.115 0.000 2.409 172 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 172 Y C 0.295 176.246 175.900 0.085 0.000 0.973 172 Y CA -1.135 57.014 58.100 0.082 0.000 1.064 172 Y CB 1.287 39.782 38.460 0.058 0.000 1.207 172 Y HN 0.056 nan 8.280 nan 0.000 0.452 173 E N 1.391 121.732 120.200 0.236 0.000 2.334 173 E HA 0.208 4.558 4.350 0.000 0.000 0.256 173 E C -0.011 176.710 176.600 0.202 0.000 0.958 173 E CA -0.816 55.699 56.400 0.192 0.000 0.821 173 E CB 1.498 31.283 29.700 0.141 0.000 1.269 173 E HN 0.625 nan 8.360 nan 0.000 0.413 174 F N 1.723 121.731 119.950 0.097 0.000 2.084 174 F HA -0.203 4.324 4.527 -0.001 0.000 0.296 174 F C 2.004 177.860 175.800 0.092 0.000 1.111 174 F CA 2.097 60.151 58.000 0.090 0.000 1.224 174 F CB -0.098 38.943 39.000 0.068 0.000 0.991 174 F HN 0.416 nan 8.300 nan 0.000 0.471 175 N N -0.596 118.170 118.700 0.110 0.000 2.124 175 N HA -0.050 4.691 4.740 0.000 0.000 0.188 175 N C 1.064 176.583 175.510 0.015 0.000 1.045 175 N CA 1.442 54.496 53.050 0.008 0.000 0.846 175 N CB -0.063 38.516 38.487 0.154 0.000 1.020 175 N HN 0.405 nan 8.380 nan 0.000 0.432 176 S N -2.317 113.431 115.700 0.079 0.000 3.923 176 S HA 0.637 5.107 4.470 0.000 0.000 0.280 176 S C -1.296 173.385 174.600 0.135 0.000 1.070 176 S CA -0.578 57.692 58.200 0.115 0.000 1.300 176 S CB 0.429 63.686 63.200 0.094 0.000 1.322 176 S HN 0.195 nan 8.310 nan 0.000 0.762 177 S N 0.466 116.241 115.700 0.124 0.000 2.549 177 S HA 0.642 5.112 4.470 0.000 0.000 0.280 177 S C -2.401 172.197 174.600 -0.003 0.000 1.109 177 S CA -1.522 56.747 58.200 0.114 0.000 0.905 177 S CB 1.507 64.832 63.200 0.208 0.000 1.081 177 S HN 0.488 nan 8.310 nan 0.000 0.477 178 P HA 0.050 nan 4.420 nan 0.000 0.228 178 P C -0.769 176.247 177.300 -0.472 0.000 1.151 178 P CA 1.004 63.874 63.100 -0.384 0.000 0.770 178 P CB -0.169 31.123 31.700 -0.679 0.000 0.786 179 Y N -1.082 119.232 120.300 0.024 0.000 2.409 179 Y HA 0.277 4.828 4.550 0.001 0.000 0.339 179 Y C 1.755 177.689 175.900 0.057 0.000 1.033 179 Y CA -0.793 57.324 58.100 0.028 0.000 1.094 179 Y CB 1.617 40.079 38.460 0.004 0.000 1.210 179 Y HN -0.285 nan 8.280 nan 0.000 0.456 180 E N 1.075 121.408 120.200 0.223 0.000 2.102 180 E HA 0.008 4.359 4.350 0.000 0.000 0.190 180 E C 0.195 176.902 176.600 0.178 0.000 0.971 180 E CA 1.037 57.537 56.400 0.166 0.000 0.821 180 E CB 0.299 30.073 29.700 0.124 0.000 0.777 180 E HN 0.674 nan 8.360 nan 0.000 0.460 181 T N -2.902 111.758 114.554 0.177 0.000 2.901 181 T HA 0.809 5.159 4.350 0.000 0.000 0.293 181 T C -0.053 174.728 174.700 0.136 0.000 1.084 181 T CA -0.551 61.646 62.100 0.163 0.000 1.008 181 T CB 1.875 70.823 68.868 0.133 0.000 1.170 181 T HN 0.163 nan 8.240 nan 0.000 0.509 182 G N 0.825 109.716 108.800 0.152 0.000 2.768 182 G HA2 0.609 4.569 3.960 0.000 0.000 0.297 182 G HA3 0.609 4.569 3.960 0.000 0.000 0.297 182 G C -1.797 173.238 174.900 0.224 0.000 1.430 182 G CA -0.921 44.234 45.100 0.092 0.000 1.030 182 G HN 1.242 nan 8.290 nan 0.000 0.553 183 Y N 0.272 120.609 120.300 0.061 0.000 2.571 183 Y HA 0.818 5.368 4.550 0.000 0.000 0.341 183 Y C -1.346 174.628 175.900 0.124 0.000 1.076 183 Y CA -1.825 56.351 58.100 0.127 0.000 1.029 183 Y CB 1.909 40.364 38.460 -0.008 0.000 1.308 183 Y HN 0.652 nan 8.280 nan 0.000 0.461 184 I N 3.641 124.397 120.570 0.309 0.000 2.406 184 I HA 0.491 4.661 4.170 0.000 0.000 0.290 184 I C -1.302 174.891 176.117 0.126 0.000 0.999 184 I CA -0.837 60.512 61.300 0.082 0.000 1.124 184 I CB 1.204 39.254 38.000 0.083 0.000 1.289 184 I HN 0.828 nan 8.210 nan 0.000 0.441 185 K N 7.252 127.621 120.400 -0.052 0.000 2.274 185 K HA 0.440 4.760 4.320 0.000 0.000 0.262 185 K C -1.745 174.604 176.600 -0.417 0.000 0.961 185 K CA -0.536 55.724 56.287 -0.044 0.000 0.833 185 K CB 0.976 33.540 32.500 0.105 0.000 1.102 185 K HN 0.459 nan 8.250 nan 0.000 0.436 186 F N 4.982 124.642 119.950 -0.483 0.000 2.410 186 F HA 0.407 4.934 4.527 0.000 0.000 0.349 186 F C 0.062 175.555 175.800 -0.510 0.000 1.117 186 F CA -0.646 56.970 58.000 -0.640 0.000 1.104 186 F CB 0.938 39.169 39.000 -1.281 0.000 1.122 186 F HN 0.281 nan 8.300 nan 0.000 0.483 187 I N 3.209 123.703 120.570 -0.127 0.000 2.411 187 I HA 0.264 4.434 4.170 0.000 0.000 0.284 187 I C -0.454 175.668 176.117 0.008 0.000 1.012 187 I CA -0.499 60.770 61.300 -0.051 0.000 1.119 187 I CB 1.234 39.210 38.000 -0.040 0.000 1.261 187 I HN 0.567 nan 8.210 nan 0.000 0.448 188 E N 3.994 124.226 120.200 0.053 0.000 2.318 188 E HA 0.147 4.497 4.350 0.000 0.000 0.265 188 E C 0.445 177.077 176.600 0.054 0.000 1.069 188 E CA -0.519 55.929 56.400 0.080 0.000 0.893 188 E CB 0.811 30.588 29.700 0.129 0.000 1.076 188 E HN 0.620 nan 8.360 nan 0.000 0.414 189 N N 2.171 120.900 118.700 0.048 0.000 2.069 189 N HA -0.273 4.468 4.740 0.000 0.000 0.191 189 N C 1.054 176.585 175.510 0.034 0.000 1.031 189 N CA 1.702 54.773 53.050 0.035 0.000 0.852 189 N CB -0.764 37.743 38.487 0.032 0.000 1.018 189 N HN 0.547 nan 8.380 nan 0.000 0.423 190 N N 0.072 118.796 118.700 0.041 0.000 2.724 190 N HA -0.027 4.713 4.740 0.000 0.000 0.198 190 N C 1.233 176.767 175.510 0.039 0.000 1.301 190 N CA 1.044 54.117 53.050 0.038 0.000 0.942 190 N CB -1.022 37.490 38.487 0.042 0.000 1.033 190 N HN 0.596 nan 8.380 nan 0.000 0.447 191 G N -0.780 108.044 108.800 0.039 0.000 2.189 191 G HA2 -0.396 3.564 3.960 0.000 0.000 0.267 191 G HA3 -0.396 3.564 3.960 0.000 0.000 0.267 191 G C 0.031 174.963 174.900 0.053 0.000 0.975 191 G CA 0.327 45.450 45.100 0.038 0.000 0.644 191 G HN 0.766 nan 8.290 nan 0.000 0.537 192 N N 1.279 120.024 118.700 0.076 0.000 2.468 192 N HA 0.477 5.218 4.740 0.000 0.000 0.265 192 N C 0.451 176.042 175.510 0.136 0.000 1.199 192 N CA 1.043 54.162 53.050 0.115 0.000 0.928 192 N CB 0.605 39.178 38.487 0.143 0.000 1.059 192 N HN 0.576 nan 8.380 nan 0.000 0.467 193 T N 0.712 115.349 114.554 0.137 0.000 2.887 193 T HA 0.758 5.109 4.350 0.000 0.000 0.288 193 T C -0.619 174.211 174.700 0.217 0.000 1.021 193 T CA -0.821 61.329 62.100 0.085 0.000 1.000 193 T CB 0.620 69.516 68.868 0.046 0.000 1.034 193 T HN 0.377 nan 8.240 nan 0.000 0.467 194 F N -0.333 119.673 119.950 0.093 0.000 2.654 194 F HA 0.851 5.378 4.527 0.000 0.000 0.308 194 F C -1.498 174.354 175.800 0.087 0.000 1.108 194 F CA -1.577 56.424 58.000 0.001 0.000 0.957 194 F CB 1.298 40.222 39.000 -0.127 0.000 1.309 194 F HN 0.906 nan 8.300 nan 0.000 0.446 195 W N 1.074 122.403 121.300 0.049 0.000 2.962 195 W HA 0.733 5.393 4.660 -0.000 0.000 0.341 195 W C -2.612 173.948 176.519 0.067 0.000 1.155 195 W CA -1.819 55.531 57.345 0.008 0.000 1.165 195 W CB 0.854 30.344 29.460 0.049 0.000 1.435 195 W HN 0.730 nan 8.180 nan 0.000 0.546 196 Y N 1.310 121.953 120.300 0.572 0.000 2.393 196 Y HA 0.134 4.684 4.550 0.000 0.000 0.341 196 Y C 0.496 176.755 175.900 0.598 0.000 0.988 196 Y CA -1.106 57.209 58.100 0.360 0.000 1.078 196 Y CB 1.722 40.367 38.460 0.308 0.000 1.203 196 Y HN 0.276 nan 8.280 nan 0.000 0.453 197 D N 2.906 123.715 120.400 0.682 0.000 2.425 197 D HA 0.051 4.692 4.640 0.000 0.000 0.247 197 D C 0.176 176.821 176.300 0.576 0.000 1.147 197 D CA 0.549 54.900 54.000 0.585 0.000 0.879 197 D CB 1.105 42.133 40.800 0.381 0.000 1.179 197 D HN 0.652 nan 8.370 nan 0.000 0.456 198 M N 2.475 122.365 119.600 0.483 0.000 2.414 198 M HA 0.113 4.593 4.480 0.000 0.000 0.251 198 M C 0.167 176.681 176.300 0.357 0.000 1.116 198 M CA 0.199 55.767 55.300 0.447 0.000 1.056 198 M CB 0.384 33.174 32.600 0.317 0.000 1.388 198 M HN 0.232 nan 8.290 nan 0.000 0.487 199 M N 1.604 121.402 119.600 0.330 0.000 2.478 199 M HA 0.432 4.912 4.480 0.000 0.000 0.327 199 M C -2.377 173.998 176.300 0.125 0.000 1.187 199 M CA -2.251 53.160 55.300 0.186 0.000 1.022 199 M CB 0.688 33.426 32.600 0.230 0.000 1.629 199 M HN -0.236 nan 8.290 nan 0.000 0.461 200 P HA 0.210 nan 4.420 nan 0.000 0.275 200 P C -0.633 176.448 177.300 -0.365 0.000 1.228 200 P CA -0.293 62.554 63.100 -0.421 0.000 0.786 200 P CB 0.302 31.227 31.700 -1.291 0.000 0.927 201 A N 5.440 128.000 122.820 -0.433 0.000 2.583 201 A HA 0.215 4.535 4.320 0.000 0.000 0.231 201 A C -1.754 175.755 177.584 -0.126 0.000 1.065 201 A CA -0.549 51.117 52.037 -0.617 0.000 0.760 201 A CB -1.632 17.215 19.000 -0.257 0.000 1.001 201 A HN 0.479 nan 8.150 nan 0.000 0.509 202 P HA 0.510 nan 4.420 nan 0.000 0.274 202 P C 0.460 177.852 177.300 0.153 0.000 1.237 202 P CA 1.085 64.254 63.100 0.114 0.000 0.793 202 P CB 0.923 32.678 31.700 0.093 0.000 0.977 203 G N 1.983 110.870 108.800 0.145 0.000 2.362 203 G HA2 -0.045 3.915 3.960 0.000 0.000 0.517 203 G HA3 -0.045 3.915 3.960 0.000 0.000 0.517 203 G C -0.344 174.542 174.900 -0.023 0.000 1.256 203 G CA 0.165 45.306 45.100 0.069 0.000 1.027 203 G HN 0.546 nan 8.290 nan 0.000 0.491 204 D N -0.278 120.092 120.400 -0.051 0.000 2.369 204 D HA 0.253 4.894 4.640 0.000 0.000 0.211 204 D C 0.689 176.937 176.300 -0.086 0.000 1.077 204 D CA 0.560 54.455 54.000 -0.176 0.000 0.842 204 D CB 0.363 41.086 40.800 -0.128 0.000 0.947 204 D HN 0.575 nan 8.370 nan 0.000 0.509 205 K N -0.495 119.974 120.400 0.116 0.000 2.385 205 K HA 0.503 4.823 4.320 0.000 0.000 0.248 205 K C -1.618 175.253 176.600 0.453 0.000 0.955 205 K CA -0.974 55.447 56.287 0.224 0.000 0.816 205 K CB 2.223 34.794 32.500 0.117 0.000 1.250 205 K HN -0.063 nan 8.250 nan 0.000 0.434 206 F N 2.183 122.270 119.950 0.229 0.000 2.477 206 F HA 0.266 4.793 4.527 -0.000 0.000 0.335 206 F C -0.977 174.846 175.800 0.039 0.000 1.130 206 F CA -1.212 56.846 58.000 0.098 0.000 0.948 206 F CB 1.221 40.213 39.000 -0.012 0.000 1.154 206 F HN 0.398 nan 8.300 nan 0.000 0.439 207 D N 5.391 125.469 120.400 -0.537 0.000 2.347 207 D HA 0.157 4.797 4.640 0.000 0.000 0.235 207 D C 0.584 176.382 176.300 -0.836 0.000 1.149 207 D CA 0.201 53.898 54.000 -0.504 0.000 0.850 207 D CB 1.445 42.089 40.800 -0.260 0.000 1.061 207 D HN 0.803 nan 8.370 nan 0.000 0.487 208 Q N 1.661 121.074 119.800 -0.645 0.000 2.049 208 Q HA -0.123 4.218 4.340 0.000 0.000 0.198 208 Q C 1.856 177.620 176.000 -0.393 0.000 0.971 208 Q CA 1.091 56.605 55.803 -0.482 0.000 0.833 208 Q CB 0.018 28.705 28.738 -0.086 0.000 0.896 208 Q HN 0.482 nan 8.270 nan 0.000 0.434 209 S N 0.745 116.090 115.700 -0.591 0.000 2.359 209 S HA -0.234 4.237 4.470 0.000 0.000 0.224 209 S C 1.926 176.299 174.600 -0.379 0.000 1.035 209 S CA 1.630 59.334 58.200 -0.826 0.000 1.018 209 S CB -0.104 62.619 63.200 -0.795 0.000 0.876 209 S HN 0.252 nan 8.310 nan 0.000 0.448 210 K N -1.062 119.155 120.400 -0.305 0.000 2.057 210 K HA -0.142 4.179 4.320 0.000 0.000 0.206 210 K C 2.082 178.518 176.600 -0.273 0.000 1.050 210 K CA 1.436 57.576 56.287 -0.245 0.000 0.935 210 K CB -0.448 31.950 32.500 -0.170 0.000 0.715 210 K HN 0.542 nan 8.250 nan 0.000 0.439 211 Y N 1.614 121.710 120.300 -0.339 0.000 2.070 211 Y HA -0.228 4.323 4.550 0.001 0.000 0.280 211 Y C 1.762 177.497 175.900 -0.274 0.000 1.148 211 Y CA 1.794 59.763 58.100 -0.218 0.000 1.125 211 Y CB -0.308 38.097 38.460 -0.093 0.000 0.975 211 Y HN -0.001 nan 8.280 nan 0.000 0.492 212 L N -0.245 120.845 121.223 -0.222 0.000 2.265 212 L HA -0.236 4.104 4.340 0.000 0.000 0.215 212 L C 2.599 179.101 176.870 -0.615 0.000 1.117 212 L CA 1.286 56.010 54.840 -0.194 0.000 0.782 212 L CB -0.499 41.735 42.059 0.292 0.000 0.914 212 L HN 0.382 nan 8.230 nan 0.000 0.441 213 M N 0.364 119.377 119.600 -0.977 0.000 2.346 213 M HA -0.258 4.222 4.480 0.000 0.000 0.263 213 M C 2.321 178.128 176.300 -0.821 0.000 1.064 213 M CA 1.584 56.033 55.300 -1.418 0.000 1.083 213 M CB -0.084 31.981 32.600 -0.891 0.000 1.399 213 M HN 0.390 nan 8.290 nan 0.000 0.435 214 M N -1.577 117.568 119.600 -0.759 0.000 2.435 214 M HA -0.203 4.278 4.480 0.000 0.000 0.262 214 M C 0.683 176.626 176.300 -0.596 0.000 1.065 214 M CA 1.683 56.570 55.300 -0.689 0.000 1.076 214 M CB -0.980 31.092 32.600 -0.881 0.000 1.403 214 M HN 0.239 nan 8.290 nan 0.000 0.454 215 Y N 0.742 120.831 120.300 -0.352 0.000 2.529 215 Y HA 0.120 4.670 4.550 0.000 0.000 0.290 215 Y C 1.944 177.803 175.900 -0.068 0.000 1.177 215 Y CA -0.055 57.936 58.100 -0.182 0.000 1.305 215 Y CB -0.686 37.743 38.460 -0.051 0.000 1.047 215 Y HN 0.472 nan 8.280 nan 0.000 0.522 216 N N 1.164 119.879 118.700 0.024 0.000 2.122 216 N HA -0.291 4.449 4.740 0.000 0.000 0.199 216 N C 1.204 176.755 175.510 0.068 0.000 1.007 216 N CA 1.894 54.985 53.050 0.069 0.000 0.892 216 N CB -0.136 38.324 38.487 -0.046 0.000 1.050 216 N HN 0.490 nan 8.380 nan 0.000 0.468 217 D N -0.523 119.883 120.400 0.010 0.000 2.363 217 D HA -0.092 4.548 4.640 0.000 0.000 0.220 217 D C 0.290 176.597 176.300 0.012 0.000 0.994 217 D CA 0.344 54.340 54.000 -0.007 0.000 0.890 217 D CB -0.688 40.073 40.800 -0.065 0.000 0.906 217 D HN 0.253 nan 8.370 nan 0.000 0.530 218 N N -0.595 118.125 118.700 0.032 0.000 2.708 218 N HA -0.266 4.474 4.740 0.000 0.000 0.249 218 N C -0.778 174.725 175.510 -0.012 0.000 1.097 218 N CA 0.839 53.895 53.050 0.010 0.000 0.710 218 N CB -0.959 37.533 38.487 0.008 0.000 1.032 218 N HN 0.225 nan 8.380 nan 0.000 0.551 219 K N 0.773 121.149 120.400 -0.040 0.000 2.453 219 K HA 0.093 4.414 4.320 0.000 0.000 0.280 219 K C -0.253 176.308 176.600 -0.065 0.000 1.045 219 K CA 0.501 56.725 56.287 -0.104 0.000 1.059 219 K CB 0.086 32.431 32.500 -0.259 0.000 0.901 219 K HN 0.283 nan 8.250 nan 0.000 0.475 220 T N 1.190 115.720 114.554 -0.039 0.000 2.895 220 T HA 0.657 5.008 4.350 0.000 0.000 0.283 220 T C -0.060 174.657 174.700 0.028 0.000 1.014 220 T CA -0.635 61.463 62.100 -0.004 0.000 1.037 220 T CB 1.347 70.221 68.868 0.009 0.000 1.006 220 T HN 0.487 nan 8.240 nan 0.000 0.468 221 V N -1.185 118.764 119.914 0.059 0.000 3.102 221 V HA 0.692 4.812 4.120 0.000 0.000 0.312 221 V C -0.914 175.233 176.094 0.087 0.000 1.135 221 V CA -1.251 61.112 62.300 0.104 0.000 1.022 221 V CB 1.816 33.744 31.823 0.174 0.000 1.056 221 V HN 0.936 nan 8.190 nan 0.000 0.436 222 D N 1.933 122.388 120.400 0.091 0.000 2.338 222 D HA 0.295 4.936 4.640 0.000 0.000 0.255 222 D C 1.470 177.832 176.300 0.104 0.000 1.237 222 D CA 0.785 54.835 54.000 0.084 0.000 0.883 222 D CB 1.549 42.393 40.800 0.074 0.000 1.087 222 D HN 0.886 nan 8.370 nan 0.000 0.485 223 S N 4.293 120.068 115.700 0.125 0.000 2.359 223 S HA -0.329 4.141 4.470 0.000 0.000 0.224 223 S C 1.770 176.439 174.600 0.115 0.000 1.035 223 S CA 1.363 59.648 58.200 0.141 0.000 1.018 223 S CB -0.478 62.843 63.200 0.202 0.000 0.876 223 S HN 0.702 nan 8.310 nan 0.000 0.448 224 K N 1.666 122.152 120.400 0.143 0.000 2.147 224 K HA -0.065 4.255 4.320 0.000 0.000 0.205 224 K C 2.166 178.792 176.600 0.043 0.000 1.049 224 K CA 1.709 58.040 56.287 0.074 0.000 0.936 224 K CB -0.505 32.049 32.500 0.089 0.000 0.722 224 K HN 0.600 nan 8.250 nan 0.000 0.446 225 S N 0.325 116.058 115.700 0.056 0.000 2.497 225 S HA 0.101 4.571 4.470 0.000 0.000 0.218 225 S C 0.848 175.469 174.600 0.034 0.000 1.023 225 S CA -0.453 57.769 58.200 0.038 0.000 0.913 225 S CB 0.041 63.267 63.200 0.044 0.000 0.800 225 S HN 0.117 nan 8.310 nan 0.000 0.505 226 V N 3.098 123.045 119.914 0.054 0.000 2.763 226 V HA 0.280 4.401 4.120 0.000 0.000 0.306 226 V C -0.354 175.747 176.094 0.012 0.000 1.059 226 V CA 0.160 62.497 62.300 0.062 0.000 1.138 226 V CB 0.679 32.580 31.823 0.130 0.000 0.940 226 V HN 0.303 nan 8.190 nan 0.000 0.489 227 K N 5.808 126.200 120.400 -0.013 0.000 2.118 227 K HA 0.645 4.965 4.320 0.000 0.000 0.254 227 K C -0.831 175.678 176.600 -0.151 0.000 0.961 227 K CA -0.370 55.873 56.287 -0.074 0.000 0.876 227 K CB 1.813 34.275 32.500 -0.063 0.000 1.077 227 K HN 0.575 nan 8.250 nan 0.000 0.440 228 I N 1.430 121.864 120.570 -0.226 0.000 2.533 228 I HA 0.265 4.435 4.170 0.000 0.000 0.290 228 I C -0.405 175.535 176.117 -0.295 0.000 1.056 228 I CA -0.523 60.554 61.300 -0.372 0.000 1.057 228 I CB 2.263 39.980 38.000 -0.471 0.000 1.240 228 I HN 0.353 nan 8.210 nan 0.000 0.423 229 E N 4.976 125.023 120.200 -0.254 0.000 2.234 229 E HA 0.559 4.910 4.350 0.000 0.000 0.266 229 E C -1.406 175.099 176.600 -0.159 0.000 0.877 229 E CA -0.780 55.541 56.400 -0.132 0.000 0.758 229 E CB 3.223 32.973 29.700 0.082 0.000 1.170 229 E HN 0.192 nan 8.360 nan 0.000 0.415 230 V N 3.707 123.497 119.914 -0.207 0.000 2.384 230 V HA 0.204 4.324 4.120 0.000 0.000 0.287 230 V C -0.467 175.428 176.094 -0.332 0.000 1.020 230 V CA -0.657 61.510 62.300 -0.221 0.000 0.850 230 V CB 1.062 32.781 31.823 -0.174 0.000 0.987 230 V HN 0.666 nan 8.190 nan 0.000 0.436 231 H N 6.109 124.837 119.070 -0.570 0.000 2.581 231 H HA 0.519 5.075 4.556 0.000 0.000 0.308 231 H C -0.815 174.279 175.328 -0.390 0.000 1.040 231 H CA -0.385 55.337 56.048 -0.543 0.000 1.231 231 H CB 1.621 30.789 29.762 -0.990 0.000 1.396 231 H HN 0.417 nan 8.280 nan 0.000 0.467 232 L N 2.874 123.980 121.223 -0.194 0.000 2.334 232 L HA 0.421 4.761 4.340 0.000 0.000 0.276 232 L C 0.541 177.403 176.870 -0.014 0.000 1.014 232 L CA -0.764 53.948 54.840 -0.214 0.000 0.815 232 L CB 2.090 43.782 42.059 -0.612 0.000 1.268 232 L HN 0.583 nan 8.230 nan 0.000 0.428 233 T N -2.129 112.487 114.554 0.104 0.000 2.907 233 T HA 0.702 5.053 4.350 0.000 0.000 0.292 233 T C -0.195 174.657 174.700 0.254 0.000 1.043 233 T CA -0.686 61.512 62.100 0.164 0.000 1.003 233 T CB 1.997 70.933 68.868 0.114 0.000 1.084 233 T HN 0.649 nan 8.240 nan 0.000 0.483 234 T N -0.106 114.555 114.554 0.178 0.000 2.937 234 T HA 0.824 5.174 4.350 0.000 0.000 0.283 234 T C -0.750 173.994 174.700 0.073 0.000 1.012 234 T CA -1.012 61.154 62.100 0.109 0.000 0.997 234 T CB 1.310 70.207 68.868 0.048 0.000 1.136 234 T HN 0.585 nan 8.240 nan 0.000 0.551 235 K N 0.824 121.251 120.400 0.045 0.000 2.443 235 K HA 0.420 4.740 4.320 0.000 0.000 0.251 235 K C -0.124 176.487 176.600 0.020 0.000 0.972 235 K CA -0.895 55.414 56.287 0.037 0.000 0.833 235 K CB 1.367 33.892 32.500 0.042 0.000 1.317 235 K HN 1.004 nan 8.250 nan 0.000 0.441 236 N N 0.565 119.277 118.700 0.019 0.000 2.746 236 N HA -0.222 4.519 4.740 0.000 0.000 0.250 236 N C -0.245 175.269 175.510 0.006 0.000 1.055 236 N CA 0.771 53.828 53.050 0.012 0.000 0.699 236 N CB -0.674 37.820 38.487 0.012 0.000 0.919 236 N HN 0.954 nan 8.380 nan 0.000 0.548 237 G N 0.000 108.805 108.800 0.008 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.102 45.100 0.004 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925