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 3d85_1_C DATA FIRST_RESID 9 DATA SEQUENCE PAWTQCQQLS QKLCTLAWSA HPLVXXXXXX XXXXXXXXXD VPHIQCGDGc DATA SEQUENCE DPQGLRDNSQ FcLQRIHQGL IFYEKLLGSD IFTGEPSLLP DSPVGQLHAS DATA SEQUENCE LLGLSQLLQP XXXXXXXXXX XXLSPSQPWQ RLLLRFKILR SLQAFVAVAA DATA SEQUENCE RVFAHGAATL 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.019 177.300 -0.468 0.000 1.155 9 P CA 0.000 62.828 63.100 -0.453 0.000 0.800 9 P CB 0.000 31.427 31.700 -0.455 0.000 0.726 10 A N -0.305 122.318 122.820 -0.330 0.000 3.037 10 A HA 0.351 4.671 4.320 -0.001 0.000 0.272 10 A C 0.922 178.403 177.584 -0.172 0.000 1.723 10 A CA -0.266 51.664 52.037 -0.178 0.000 1.413 10 A CB -1.485 17.436 19.000 -0.131 0.000 1.112 10 A HN 0.485 nan 8.150 nan 0.000 0.606 11 W N 1.126 122.421 121.300 -0.009 0.000 2.290 11 W HA -0.271 4.390 4.660 0.000 0.000 0.323 11 W C 2.312 178.818 176.519 -0.022 0.000 1.260 11 W CA 2.288 59.646 57.345 0.021 0.000 1.266 11 W CB -0.648 28.846 29.460 0.056 0.000 1.149 11 W HN 0.501 nan 8.180 nan 0.000 0.482 12 T N -0.230 114.445 114.554 0.200 0.000 2.708 12 T HA -0.258 4.092 4.350 -0.001 0.000 0.266 12 T C 1.608 176.318 174.700 0.017 0.000 1.037 12 T CA 1.763 63.924 62.100 0.102 0.000 1.146 12 T CB -0.449 68.465 68.868 0.076 0.000 0.865 12 T HN 0.257 nan 8.240 nan 0.000 0.435 13 Q N -0.295 119.485 119.800 -0.035 0.000 2.124 13 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 13 Q C 2.637 178.541 176.000 -0.161 0.000 0.977 13 Q CA 1.210 56.965 55.803 -0.081 0.000 0.850 13 Q CB -0.331 28.350 28.738 -0.094 0.000 0.901 13 Q HN 0.507 nan 8.270 nan 0.000 0.429 14 C N 0.350 119.479 119.300 -0.286 0.000 2.440 14 C HA -0.104 4.355 4.460 -0.001 0.000 0.278 14 C C 2.651 177.399 174.990 -0.404 0.000 1.295 14 C CA 0.554 59.197 59.018 -0.625 0.000 1.738 14 C CB -0.670 26.280 27.740 -1.317 0.000 1.987 14 C HN 0.556 nan 8.230 nan 0.000 0.492 15 Q N 0.847 120.595 119.800 -0.086 0.000 2.046 15 Q HA -0.212 4.128 4.340 -0.001 0.000 0.200 15 Q C 2.088 178.118 176.000 0.051 0.000 0.975 15 Q CA 1.781 57.651 55.803 0.111 0.000 0.836 15 Q CB -0.330 28.508 28.738 0.166 0.000 0.896 15 Q HN 0.701 nan 8.270 nan 0.000 0.428 16 Q N -0.131 119.673 119.800 0.007 0.000 2.079 16 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 16 Q C 2.105 178.102 176.000 -0.005 0.000 0.974 16 Q CA 1.072 56.878 55.803 0.005 0.000 0.840 16 Q CB -0.047 28.688 28.738 -0.005 0.000 0.898 16 Q HN 0.226 nan 8.270 nan 0.000 0.430 17 L N 0.716 121.914 121.223 -0.042 0.000 2.056 17 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 17 L C 2.327 179.196 176.870 -0.002 0.000 1.078 17 L CA 2.288 57.104 54.840 -0.040 0.000 0.749 17 L CB -1.052 40.955 42.059 -0.087 0.000 0.901 17 L HN 0.229 nan 8.230 nan 0.000 0.433 18 S N -1.346 114.365 115.700 0.019 0.000 2.419 18 S HA -0.258 4.212 4.470 -0.001 0.000 0.233 18 S C 1.916 176.567 174.600 0.086 0.000 1.016 18 S CA 1.138 59.399 58.200 0.102 0.000 0.974 18 S CB -0.507 62.855 63.200 0.271 0.000 0.786 18 S HN 0.568 nan 8.310 nan 0.000 0.492 19 Q N 2.198 122.040 119.800 0.071 0.000 2.079 19 Q HA 0.003 4.342 4.340 -0.001 0.000 0.200 19 Q C 2.139 178.171 176.000 0.053 0.000 0.974 19 Q CA 1.788 57.627 55.803 0.061 0.000 0.840 19 Q CB -0.404 28.364 28.738 0.050 0.000 0.898 19 Q HN 0.691 nan 8.270 nan 0.000 0.430 20 K N -0.255 120.169 120.400 0.040 0.000 2.097 20 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 20 K C 1.971 178.598 176.600 0.044 0.000 1.050 20 K CA 1.116 57.425 56.287 0.036 0.000 0.938 20 K CB -0.168 32.345 32.500 0.020 0.000 0.718 20 K HN 0.341 nan 8.250 nan 0.000 0.442 21 L N 0.747 121.995 121.223 0.043 0.000 2.083 21 L HA -0.251 4.089 4.340 -0.001 0.000 0.209 21 L C 2.643 179.552 176.870 0.065 0.000 1.083 21 L CA 1.093 55.957 54.840 0.040 0.000 0.752 21 L CB -0.349 41.735 42.059 0.041 0.000 0.899 21 L HN 0.391 nan 8.230 nan 0.000 0.433 22 C N -0.920 118.436 119.300 0.094 0.000 2.429 22 C HA -0.167 4.293 4.460 -0.001 0.000 0.277 22 C C 2.891 178.021 174.990 0.234 0.000 1.262 22 C CA 1.384 60.504 59.018 0.169 0.000 1.733 22 C CB -0.900 26.924 27.740 0.140 0.000 2.010 22 C HN 0.527 nan 8.230 nan 0.000 0.483 23 T N 1.450 116.090 114.554 0.144 0.000 2.708 23 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 23 T C 1.748 176.535 174.700 0.146 0.000 1.037 23 T CA 1.296 63.479 62.100 0.138 0.000 1.146 23 T CB -0.352 68.563 68.868 0.079 0.000 0.865 23 T HN 0.451 nan 8.240 nan 0.000 0.435 24 L N 0.708 121.986 121.223 0.092 0.000 2.042 24 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 24 L C 2.949 179.846 176.870 0.045 0.000 1.076 24 L CA 1.253 56.129 54.840 0.060 0.000 0.749 24 L CB -0.585 41.489 42.059 0.025 0.000 0.893 24 L HN 0.256 nan 8.230 nan 0.000 0.432 25 A N -1.430 121.404 122.820 0.023 0.000 2.070 25 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 25 A C 1.677 179.116 177.584 -0.241 0.000 1.159 25 A CA 1.238 53.203 52.037 -0.121 0.000 0.656 25 A CB -0.680 18.213 19.000 -0.179 0.000 0.800 25 A HN 0.601 nan 8.150 nan 0.000 0.453 26 W N -0.341 120.956 121.300 -0.004 0.000 3.107 26 W HA 0.087 4.747 4.660 -0.000 0.000 0.293 26 W C 2.441 179.002 176.519 0.071 0.000 1.239 26 W CA 0.487 57.838 57.345 0.010 0.000 1.653 26 W CB 0.064 29.503 29.460 -0.034 0.000 1.068 26 W HN 0.393 nan 8.180 nan 0.000 0.615 27 S N 0.389 116.220 115.700 0.219 0.000 2.419 27 S HA -0.081 4.388 4.470 -0.001 0.000 0.233 27 S C 1.546 176.233 174.600 0.145 0.000 1.016 27 S CA 1.256 59.554 58.200 0.163 0.000 0.974 27 S CB -0.296 62.969 63.200 0.109 0.000 0.786 27 S HN 0.071 nan 8.310 nan 0.000 0.492 28 A N 0.219 123.120 122.820 0.135 0.000 2.637 28 A HA 0.411 4.730 4.320 -0.001 0.000 0.293 28 A C 0.171 177.845 177.584 0.150 0.000 1.216 28 A CA -0.525 51.585 52.037 0.121 0.000 0.956 28 A CB -0.566 18.486 19.000 0.087 0.000 1.174 28 A HN 0.587 nan 8.150 nan 0.000 0.525 29 H N 2.737 121.869 119.070 0.105 0.000 3.046 29 H HA 0.360 4.916 4.556 -0.001 0.000 0.303 29 H C -1.891 173.530 175.328 0.154 0.000 1.002 29 H CA -0.851 55.267 56.048 0.118 0.000 1.460 29 H CB 0.642 30.536 29.762 0.220 0.000 1.493 29 H HN 0.325 nan 8.280 nan 0.000 0.559 30 P HA 0.129 nan 4.420 nan 0.000 0.284 30 P C -0.860 176.279 177.300 -0.267 0.000 1.292 30 P CA -0.926 62.065 63.100 -0.181 0.000 0.800 30 P CB 1.261 32.908 31.700 -0.087 0.000 1.188 31 L N 0.813 121.974 121.223 -0.103 0.000 2.418 31 L HA 0.324 4.663 4.340 -0.001 0.000 0.274 31 L C -0.048 176.782 176.870 -0.066 0.000 1.135 31 L CA 0.339 55.151 54.840 -0.047 0.000 0.870 31 L CB -0.143 41.908 42.059 -0.014 0.000 1.154 31 L HN 0.231 nan 8.230 nan 0.000 0.462 49 V N 4.778 124.457 119.914 -0.393 0.000 2.427 49 V HA 0.331 4.451 4.120 -0.001 0.000 0.268 49 V C -2.115 173.436 176.094 -0.904 0.000 1.046 49 V CA -0.892 60.926 62.300 -0.804 0.000 0.970 49 V CB 1.013 32.537 31.823 -0.500 0.000 1.001 49 V HN 0.005 nan 8.190 nan 0.000 0.476 50 P HA 0.310 nan 4.420 nan 0.000 0.282 50 P C -0.768 176.186 177.300 -0.578 0.000 1.262 50 P CA -0.033 62.666 63.100 -0.669 0.000 0.773 50 P CB 0.595 31.938 31.700 -0.596 0.000 0.879 51 H N 2.185 121.199 119.070 -0.095 0.000 2.622 51 H HA 0.396 4.952 4.556 -0.000 0.000 0.363 51 H C 0.247 175.623 175.328 0.080 0.000 1.151 51 H CA -0.855 55.217 56.048 0.041 0.000 1.184 51 H CB 1.874 31.649 29.762 0.022 0.000 1.643 51 H HN 0.327 nan 8.280 nan 0.000 0.531 52 I N 3.601 124.335 120.570 0.273 0.000 2.329 52 I HA 0.018 4.187 4.170 -0.001 0.000 0.295 52 I C 0.604 176.795 176.117 0.124 0.000 1.109 52 I CA -0.012 61.393 61.300 0.174 0.000 1.297 52 I CB 0.124 38.210 38.000 0.143 0.000 1.433 52 I HN 0.283 nan 8.210 nan 0.000 0.509 53 Q N 4.343 124.201 119.800 0.097 0.000 2.249 53 Q HA 0.226 4.566 4.340 -0.001 0.000 0.226 53 Q C 1.136 177.164 176.000 0.048 0.000 0.983 53 Q CA -0.926 54.916 55.803 0.064 0.000 0.930 53 Q CB 0.996 29.767 28.738 0.055 0.000 1.193 53 Q HN 0.709 nan 8.270 nan 0.000 0.508 54 C N -0.078 119.241 119.300 0.031 0.000 2.401 54 C HA -0.123 4.337 4.460 -0.001 0.000 0.276 54 C C 2.291 177.302 174.990 0.035 0.000 1.233 54 C CA 0.865 59.898 59.018 0.024 0.000 1.753 54 C CB -1.697 26.052 27.740 0.015 0.000 2.029 54 C HN 1.071 nan 8.230 nan 0.000 0.478 55 G N 0.487 109.313 108.800 0.043 0.000 2.559 55 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.216 55 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.216 55 G C 0.964 175.918 174.900 0.091 0.000 1.126 55 G CA 0.735 45.870 45.100 0.059 0.000 0.778 55 G HN 0.546 nan 8.290 nan 0.000 0.543 56 D N 0.596 121.049 120.400 0.088 0.000 2.363 56 D HA 0.101 4.740 4.640 -0.001 0.000 0.226 56 D C 1.937 178.326 176.300 0.147 0.000 1.020 56 D CA 0.831 54.903 54.000 0.120 0.000 0.892 56 D CB -0.277 40.583 40.800 0.100 0.000 0.900 56 D HN 0.329 nan 8.370 nan 0.000 0.531 57 G N 0.553 109.414 108.800 0.101 0.000 2.295 57 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.287 57 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.287 57 G C 0.859 175.785 174.900 0.043 0.000 1.055 57 G CA 0.225 45.364 45.100 0.064 0.000 0.922 57 G HN 0.435 nan 8.290 nan 0.000 0.503 58 c N 0.821 119.438 118.600 0.028 0.000 2.906 58 c HA 0.264 4.833 4.570 -0.001 0.000 0.274 58 c C 1.270 175.341 174.090 -0.031 0.000 1.257 58 c CA -0.230 56.100 56.329 0.002 0.000 1.695 58 c CB -0.882 41.620 42.510 -0.014 0.000 1.958 58 c HN 0.762 nan 8.230 nan 0.000 0.619 59 D N 1.355 121.736 120.400 -0.032 0.000 2.329 59 D HA 0.132 4.772 4.640 -0.001 0.000 0.246 59 D C -1.981 174.272 176.300 -0.078 0.000 1.111 59 D CA -1.223 52.736 54.000 -0.068 0.000 0.941 59 D CB 0.752 41.522 40.800 -0.051 0.000 1.169 59 D HN -0.060 nan 8.370 nan 0.000 0.441 60 P HA -0.246 nan 4.420 nan 0.000 0.216 60 P C 1.550 178.845 177.300 -0.008 0.000 1.157 60 P CA 1.962 64.973 63.100 -0.147 0.000 0.880 60 P CB 0.145 31.653 31.700 -0.319 0.000 0.791 61 Q N -0.201 119.581 119.800 -0.031 0.000 2.061 61 Q HA -0.110 4.230 4.340 -0.001 0.000 0.204 61 Q C 2.259 178.247 176.000 -0.021 0.000 0.984 61 Q CA 2.396 58.189 55.803 -0.017 0.000 0.846 61 Q CB -1.505 27.219 28.738 -0.023 0.000 0.902 61 Q HN 0.194 nan 8.270 nan 0.000 0.421 62 G N 0.303 109.087 108.800 -0.026 0.000 2.432 62 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.219 62 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.219 62 G C 1.304 176.180 174.900 -0.040 0.000 1.135 62 G CA 0.905 45.983 45.100 -0.037 0.000 0.767 62 G HN 0.386 nan 8.290 nan 0.000 0.550 63 L N -0.515 120.707 121.223 -0.002 0.000 2.217 63 L HA 0.070 4.409 4.340 -0.001 0.000 0.211 63 L C 2.902 179.772 176.870 -0.001 0.000 1.107 63 L CA 0.406 55.262 54.840 0.026 0.000 0.783 63 L CB -0.290 41.816 42.059 0.078 0.000 0.919 63 L HN 0.182 nan 8.230 nan 0.000 0.442 64 R N 0.503 120.998 120.500 -0.009 0.000 2.082 64 R HA -0.171 4.168 4.340 -0.001 0.000 0.228 64 R C 1.864 178.138 176.300 -0.044 0.000 1.140 64 R CA 2.115 58.199 56.100 -0.027 0.000 0.920 64 R CB -0.214 30.076 30.300 -0.016 0.000 0.828 64 R HN 0.284 nan 8.270 nan 0.000 0.430 65 D N 0.210 120.575 120.400 -0.059 0.000 2.156 65 D HA -0.181 4.459 4.640 -0.001 0.000 0.190 65 D C 0.471 176.703 176.300 -0.114 0.000 0.998 65 D CA 1.409 55.358 54.000 -0.085 0.000 0.842 65 D CB -0.308 40.430 40.800 -0.105 0.000 0.974 65 D HN 0.156 nan 8.370 nan 0.000 0.447 66 N N -1.429 117.162 118.700 -0.181 0.000 2.542 66 N HA 0.061 4.800 4.740 -0.001 0.000 0.288 66 N C -0.002 175.387 175.510 -0.202 0.000 1.115 66 N CA -0.084 52.827 53.050 -0.231 0.000 0.924 66 N CB 1.582 39.802 38.487 -0.445 0.000 1.526 66 N HN -0.137 nan 8.380 nan 0.000 0.515 67 S N 2.353 118.042 115.700 -0.018 0.000 2.501 67 S HA -0.040 4.429 4.470 -0.001 0.000 0.220 67 S C 1.217 175.906 174.600 0.148 0.000 0.997 67 S CA 0.237 58.500 58.200 0.105 0.000 0.919 67 S CB 0.028 63.392 63.200 0.273 0.000 0.778 67 S HN 0.512 nan 8.310 nan 0.000 0.523 68 Q N 0.838 120.726 119.800 0.147 0.000 2.181 68 Q HA -0.038 4.302 4.340 -0.001 0.000 0.205 68 Q C 1.578 177.786 176.000 0.347 0.000 0.980 68 Q CA 1.142 57.077 55.803 0.220 0.000 0.862 68 Q CB -0.669 28.200 28.738 0.219 0.000 0.905 68 Q HN 0.595 nan 8.270 nan 0.000 0.429 69 F N 0.256 120.238 119.950 0.053 0.000 2.102 69 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 69 F C 2.729 178.560 175.800 0.052 0.000 1.105 69 F CA 0.422 58.449 58.000 0.046 0.000 1.239 69 F CB -1.642 37.381 39.000 0.039 0.000 0.991 69 F HN 0.190 nan 8.300 nan 0.000 0.474 70 c N 0.957 119.717 118.600 0.266 0.000 2.413 70 c HA -0.162 4.408 4.570 -0.001 0.000 0.277 70 c C 2.867 177.034 174.090 0.127 0.000 1.228 70 c CA 0.916 57.336 56.329 0.152 0.000 1.731 70 c CB -1.333 41.236 42.510 0.098 0.000 2.042 70 c HN 0.438 nan 8.230 nan 0.000 0.468 71 L N 0.562 121.866 121.223 0.135 0.000 2.131 71 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 71 L C 2.803 179.773 176.870 0.166 0.000 1.092 71 L CA 2.007 56.926 54.840 0.131 0.000 0.759 71 L CB -1.004 41.118 42.059 0.105 0.000 0.903 71 L HN 0.570 nan 8.230 nan 0.000 0.435 72 Q N 0.459 120.350 119.800 0.152 0.000 2.123 72 Q HA -0.239 4.100 4.340 -0.001 0.000 0.199 72 Q C 2.329 178.427 176.000 0.163 0.000 0.966 72 Q CA 1.290 57.175 55.803 0.138 0.000 0.845 72 Q CB 0.107 28.893 28.738 0.080 0.000 0.907 72 Q HN 0.205 nan 8.270 nan 0.000 0.439 73 R N 0.516 121.103 120.500 0.145 0.000 2.092 73 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 73 R C 1.952 178.387 176.300 0.226 0.000 1.119 73 R CA 1.396 57.583 56.100 0.144 0.000 0.970 73 R CB -0.367 30.009 30.300 0.128 0.000 0.864 73 R HN 0.393 nan 8.270 nan 0.000 0.440 74 I N -0.800 119.916 120.570 0.243 0.000 2.252 74 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 74 I C 2.096 178.442 176.117 0.381 0.000 1.102 74 I CA 1.520 63.029 61.300 0.349 0.000 1.385 74 I CB -0.372 37.728 38.000 0.167 0.000 1.064 74 I HN 0.337 nan 8.210 nan 0.000 0.414 75 H N 1.120 120.314 119.070 0.207 0.000 2.352 75 H HA -0.271 4.284 4.556 -0.001 0.000 0.299 75 H C 2.320 177.720 175.328 0.120 0.000 1.097 75 H CA 2.340 58.480 56.048 0.153 0.000 1.311 75 H CB -0.036 29.782 29.762 0.094 0.000 1.377 75 H HN 0.379 nan 8.280 nan 0.000 0.504 76 Q N -0.146 119.722 119.800 0.112 0.000 2.119 76 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 76 Q C 2.472 178.433 176.000 -0.065 0.000 0.972 76 Q CA 1.527 57.341 55.803 0.019 0.000 0.847 76 Q CB -0.483 28.282 28.738 0.044 0.000 0.903 76 Q HN 0.547 nan 8.270 nan 0.000 0.433 77 G N 1.596 110.368 108.800 -0.048 0.000 2.421 77 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 77 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 77 G C 1.440 176.190 174.900 -0.250 0.000 1.171 77 G CA 1.007 45.899 45.100 -0.346 0.000 0.775 77 G HN 0.327 nan 8.290 nan 0.000 0.543 78 L N 0.363 121.586 121.223 0.000 0.000 2.083 78 L HA -0.063 4.277 4.340 -0.001 0.000 0.209 78 L C 2.673 179.499 176.870 -0.074 0.000 1.083 78 L CA 0.400 55.270 54.840 0.050 0.000 0.752 78 L CB -0.368 41.743 42.059 0.087 0.000 0.899 78 L HN 0.103 nan 8.230 nan 0.000 0.433 79 I N -0.737 119.734 120.570 -0.166 0.000 2.439 79 I HA -0.251 3.918 4.170 -0.001 0.000 0.251 79 I C 2.419 178.479 176.117 -0.096 0.000 1.139 79 I CA 1.347 62.555 61.300 -0.153 0.000 1.438 79 I CB -1.057 36.842 38.000 -0.168 0.000 1.085 79 I HN 0.196 nan 8.210 nan 0.000 0.427 80 F N 1.243 121.033 119.950 -0.267 0.000 2.102 80 F HA -0.273 4.255 4.527 0.000 0.000 0.298 80 F C 2.480 178.061 175.800 -0.365 0.000 1.105 80 F CA 1.722 59.511 58.000 -0.351 0.000 1.239 80 F CB -0.591 38.106 39.000 -0.505 0.000 0.991 80 F HN -0.022 nan 8.300 nan 0.000 0.474 81 Y N 1.047 121.180 120.300 -0.277 0.000 2.242 81 Y HA -0.142 4.407 4.550 -0.001 0.000 0.291 81 Y C 2.481 178.209 175.900 -0.287 0.000 1.137 81 Y CA 1.527 59.418 58.100 -0.348 0.000 1.181 81 Y CB -1.007 37.319 38.460 -0.223 0.000 0.989 81 Y HN 0.344 nan 8.280 nan 0.000 0.527 82 E N 0.540 120.684 120.200 -0.093 0.000 2.106 82 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 82 E C 1.673 178.283 176.600 0.017 0.000 0.984 82 E CA 1.654 57.991 56.400 -0.105 0.000 0.806 82 E CB -0.398 29.141 29.700 -0.268 0.000 0.750 82 E HN 0.282 nan 8.360 nan 0.000 0.458 83 K N 0.287 120.629 120.400 -0.095 0.000 2.097 83 K HA 0.027 4.346 4.320 -0.001 0.000 0.205 83 K C 2.177 178.695 176.600 -0.136 0.000 1.050 83 K CA 1.240 57.470 56.287 -0.095 0.000 0.938 83 K CB -0.157 32.263 32.500 -0.133 0.000 0.718 83 K HN 0.164 nan 8.250 nan 0.000 0.442 84 L N 0.387 121.458 121.223 -0.254 0.000 2.056 84 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 84 L C 1.982 178.834 176.870 -0.031 0.000 1.078 84 L CA 0.723 55.456 54.840 -0.179 0.000 0.749 84 L CB -0.227 41.656 42.059 -0.294 0.000 0.901 84 L HN 0.125 nan 8.230 nan 0.000 0.433 85 L N -0.417 120.696 121.223 -0.183 0.000 2.362 85 L HA -0.051 4.288 4.340 -0.001 0.000 0.219 85 L C 2.195 178.947 176.870 -0.197 0.000 1.134 85 L CA 1.404 55.987 54.840 -0.430 0.000 0.807 85 L CB -0.844 40.972 42.059 -0.405 0.000 0.927 85 L HN 0.160 nan 8.230 nan 0.000 0.447 86 G N -2.068 106.662 108.800 -0.116 0.000 3.088 86 G HA2 0.051 4.011 3.960 -0.001 0.000 0.217 86 G HA3 0.051 4.011 3.960 -0.001 0.000 0.217 86 G C 0.679 175.543 174.900 -0.061 0.000 1.159 86 G CA 0.543 45.535 45.100 -0.180 0.000 0.760 86 G HN 0.392 nan 8.290 nan 0.000 0.550 87 S N 0.332 116.036 115.700 0.006 0.000 2.669 87 S HA 0.238 4.707 4.470 -0.001 0.000 0.270 87 S C 1.321 175.946 174.600 0.041 0.000 1.225 87 S CA 0.388 58.597 58.200 0.014 0.000 0.991 87 S CB 1.555 64.758 63.200 0.005 0.000 0.987 87 S HN 0.156 nan 8.310 nan 0.000 0.552 88 D N 0.746 121.148 120.400 0.004 0.000 2.354 88 D HA -0.162 4.478 4.640 -0.001 0.000 0.216 88 D C 1.437 177.717 176.300 -0.034 0.000 0.970 88 D CA 0.967 54.960 54.000 -0.010 0.000 0.905 88 D CB -0.678 40.108 40.800 -0.023 0.000 0.903 88 D HN 0.618 nan 8.370 nan 0.000 0.508 89 I N -1.050 119.497 120.570 -0.039 0.000 2.208 89 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 89 I C 1.701 177.655 176.117 -0.271 0.000 1.097 89 I CA 1.151 62.351 61.300 -0.167 0.000 1.363 89 I CB -0.215 37.681 38.000 -0.172 0.000 1.051 89 I HN -0.070 nan 8.210 nan 0.000 0.413 90 F N -0.403 119.513 119.950 -0.056 0.000 2.622 90 F HA -0.035 4.491 4.527 -0.002 0.000 0.288 90 F C 2.632 178.403 175.800 -0.048 0.000 1.120 90 F CA 1.013 58.985 58.000 -0.048 0.000 1.423 90 F CB -0.298 38.672 39.000 -0.050 0.000 1.127 90 F HN 0.022 nan 8.300 nan 0.000 0.588 91 T N -2.483 112.131 114.554 0.100 0.000 3.067 91 T HA 0.288 4.638 4.350 -0.001 0.000 0.257 91 T C 1.287 175.993 174.700 0.009 0.000 1.105 91 T CA 0.465 62.588 62.100 0.039 0.000 1.104 91 T CB -0.550 68.322 68.868 0.007 0.000 0.925 91 T HN 0.097 nan 8.240 nan 0.000 0.498 92 G N 0.733 109.528 108.800 -0.008 0.000 2.525 92 G HA2 0.540 4.499 3.960 -0.001 0.000 0.287 92 G HA3 0.540 4.499 3.960 -0.001 0.000 0.287 92 G C -0.849 174.036 174.900 -0.025 0.000 1.350 92 G CA -0.850 44.238 45.100 -0.020 0.000 1.039 92 G HN 0.375 nan 8.290 nan 0.000 0.513 93 E N 0.322 120.509 120.200 -0.021 0.000 2.390 93 E HA 0.309 4.658 4.350 -0.001 0.000 0.261 93 E C -2.223 174.357 176.600 -0.033 0.000 1.076 93 E CA -0.909 55.481 56.400 -0.016 0.000 0.905 93 E CB 0.544 30.243 29.700 -0.003 0.000 0.984 93 E HN 0.121 nan 8.360 nan 0.000 0.427 94 P HA 0.059 nan 4.420 nan 0.000 0.271 94 P C -0.935 176.357 177.300 -0.014 0.000 1.220 94 P CA 0.017 63.110 63.100 -0.013 0.000 0.768 94 P CB 0.836 32.529 31.700 -0.010 0.000 0.848 95 S N 2.788 118.486 115.700 -0.003 0.000 2.552 95 S HA 0.063 4.532 4.470 -0.001 0.000 0.289 95 S C 0.625 175.232 174.600 0.012 0.000 1.304 95 S CA -0.310 57.892 58.200 0.004 0.000 1.063 95 S CB -0.139 63.065 63.200 0.006 0.000 0.848 95 S HN 0.289 nan 8.310 nan 0.000 0.499 96 L N 2.904 124.142 121.223 0.025 0.000 2.483 96 L HA 0.167 4.507 4.340 -0.001 0.000 0.276 96 L C 0.280 177.170 176.870 0.032 0.000 1.213 96 L CA -0.260 54.605 54.840 0.042 0.000 0.843 96 L CB 0.056 42.157 42.059 0.071 0.000 1.107 96 L HN 0.500 nan 8.230 nan 0.000 0.487 97 L N 3.751 124.994 121.223 0.034 0.000 2.439 97 L HA 0.186 4.525 4.340 -0.001 0.000 0.261 97 L C -1.191 175.695 176.870 0.027 0.000 1.153 97 L CA -1.363 53.493 54.840 0.027 0.000 0.808 97 L CB 0.256 42.331 42.059 0.026 0.000 1.126 97 L HN 0.478 nan 8.230 nan 0.000 0.460 98 P HA -0.126 nan 4.420 nan 0.000 0.228 98 P C 0.371 177.685 177.300 0.023 0.000 1.151 98 P CA 0.819 63.931 63.100 0.020 0.000 0.770 98 P CB -0.052 31.657 31.700 0.016 0.000 0.786 99 D N -1.545 118.871 120.400 0.027 0.000 2.340 99 D HA -0.013 4.627 4.640 -0.001 0.000 0.220 99 D C 0.572 176.893 176.300 0.036 0.000 1.039 99 D CA -0.004 54.014 54.000 0.030 0.000 0.866 99 D CB -0.660 40.158 40.800 0.030 0.000 0.913 99 D HN -0.055 nan 8.370 nan 0.000 0.523 100 S N 1.670 117.394 115.700 0.040 0.000 2.558 100 S HA 0.074 4.544 4.470 -0.001 0.000 0.291 100 S C -1.479 173.145 174.600 0.041 0.000 1.306 100 S CA -0.749 57.480 58.200 0.049 0.000 1.056 100 S CB 0.851 64.089 63.200 0.063 0.000 0.836 100 S HN 0.081 nan 8.310 nan 0.000 0.504 101 P HA 0.165 nan 4.420 nan 0.000 0.262 101 P C 1.129 178.435 177.300 0.010 0.000 1.304 101 P CA -0.060 63.056 63.100 0.027 0.000 0.859 101 P CB 0.097 31.816 31.700 0.032 0.000 1.310 102 V N 0.731 120.652 119.914 0.012 0.000 2.407 102 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 102 V C 2.750 178.828 176.094 -0.026 0.000 1.055 102 V CA 2.529 64.807 62.300 -0.037 0.000 1.049 102 V CB -1.575 30.239 31.823 -0.015 0.000 0.662 102 V HN 0.206 nan 8.190 nan 0.000 0.455 103 G N -0.887 107.913 108.800 0.000 0.000 2.459 103 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.217 103 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.217 103 G C 1.493 176.416 174.900 0.038 0.000 1.183 103 G CA 0.916 46.024 45.100 0.013 0.000 0.776 103 G HN 0.540 nan 8.290 nan 0.000 0.552 104 Q N -0.746 119.067 119.800 0.022 0.000 2.119 104 Q HA 0.030 4.369 4.340 -0.001 0.000 0.201 104 Q C 2.547 178.550 176.000 0.006 0.000 0.972 104 Q CA 0.556 56.370 55.803 0.017 0.000 0.847 104 Q CB -0.231 28.515 28.738 0.014 0.000 0.903 104 Q HN 0.299 nan 8.270 nan 0.000 0.433 105 L N 0.599 121.817 121.223 -0.008 0.000 2.012 105 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 105 L C 2.364 179.205 176.870 -0.048 0.000 1.073 105 L CA 1.957 56.775 54.840 -0.038 0.000 0.748 105 L CB -1.200 40.814 42.059 -0.075 0.000 0.891 105 L HN 0.411 nan 8.230 nan 0.000 0.431 106 H N -0.480 118.527 119.070 -0.104 0.000 2.319 106 H HA -0.162 4.394 4.556 -0.000 0.000 0.299 106 H C 1.904 177.196 175.328 -0.060 0.000 1.092 106 H CA 1.839 57.826 56.048 -0.102 0.000 1.302 106 H CB 0.305 29.996 29.762 -0.118 0.000 1.373 106 H HN 0.340 nan 8.280 nan 0.000 0.497 107 A N 0.200 123.021 122.820 0.001 0.000 1.933 107 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 107 A C 2.792 180.333 177.584 -0.072 0.000 1.175 107 A CA 1.824 53.848 52.037 -0.023 0.000 0.628 107 A CB -0.685 18.331 19.000 0.027 0.000 0.814 107 A HN 0.504 nan 8.150 nan 0.000 0.444 108 S N -0.159 115.506 115.700 -0.058 0.000 2.383 108 S HA -0.051 4.419 4.470 -0.001 0.000 0.227 108 S C 1.797 176.358 174.600 -0.064 0.000 1.026 108 S CA 1.290 59.461 58.200 -0.049 0.000 0.981 108 S CB -0.425 62.760 63.200 -0.025 0.000 0.818 108 S HN 0.508 nan 8.310 nan 0.000 0.472 109 L N 1.020 122.182 121.223 -0.101 0.000 2.046 109 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 109 L C 2.254 179.050 176.870 -0.124 0.000 1.077 109 L CA 1.064 55.848 54.840 -0.095 0.000 0.747 109 L CB -0.533 41.438 42.059 -0.146 0.000 0.896 109 L HN 0.294 nan 8.230 nan 0.000 0.432 110 L N -0.769 120.336 121.223 -0.197 0.000 2.027 110 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 110 L C 2.711 179.537 176.870 -0.074 0.000 1.074 110 L CA 1.333 56.083 54.840 -0.151 0.000 0.745 110 L CB -1.206 40.751 42.059 -0.170 0.000 0.898 110 L HN 0.318 nan 8.230 nan 0.000 0.433 111 G N 0.339 109.099 108.800 -0.066 0.000 2.476 111 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.218 111 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.218 111 G C 1.554 176.428 174.900 -0.043 0.000 1.164 111 G CA 1.045 46.118 45.100 -0.045 0.000 0.768 111 G HN 0.211 nan 8.290 nan 0.000 0.560 112 L N 1.716 122.915 121.223 -0.041 0.000 2.072 112 L HA -0.007 4.333 4.340 -0.001 0.000 0.205 112 L C 3.197 180.071 176.870 0.007 0.000 1.079 112 L CA 2.423 57.240 54.840 -0.038 0.000 0.752 112 L CB -0.678 41.376 42.059 -0.009 0.000 0.906 112 L HN 0.366 nan 8.230 nan 0.000 0.436 113 S N -1.447 114.267 115.700 0.023 0.000 2.400 113 S HA -0.278 4.191 4.470 -0.001 0.000 0.232 113 S C 1.858 176.553 174.600 0.158 0.000 1.025 113 S CA 1.337 59.587 58.200 0.082 0.000 0.993 113 S CB -0.706 62.450 63.200 -0.073 0.000 0.808 113 S HN 0.642 nan 8.310 nan 0.000 0.478 114 Q N 0.865 120.700 119.800 0.059 0.000 2.119 114 Q HA 0.121 4.461 4.340 -0.001 0.000 0.201 114 Q C 2.212 178.214 176.000 0.004 0.000 0.972 114 Q CA 1.300 57.125 55.803 0.037 0.000 0.847 114 Q CB -0.448 28.292 28.738 0.004 0.000 0.903 114 Q HN 0.538 nan 8.270 nan 0.000 0.433 115 L N 0.287 121.493 121.223 -0.028 0.000 2.275 115 L HA -0.146 4.194 4.340 -0.001 0.000 0.215 115 L C 1.974 178.796 176.870 -0.079 0.000 1.119 115 L CA 0.636 55.430 54.840 -0.077 0.000 0.790 115 L CB -0.114 41.861 42.059 -0.139 0.000 0.919 115 L HN 0.280 nan 8.230 nan 0.000 0.443 116 L N -1.266 119.951 121.223 -0.010 0.000 2.249 116 L HA 0.018 4.357 4.340 -0.001 0.000 0.207 116 L C 0.403 177.237 176.870 -0.060 0.000 1.090 116 L CA 0.653 55.496 54.840 0.005 0.000 0.802 116 L CB 0.176 42.334 42.059 0.165 0.000 0.947 116 L HN 0.315 nan 8.230 nan 0.000 0.453 117 Q N -0.237 119.523 119.800 -0.068 0.000 3.660 117 Q HA 0.273 4.612 4.340 -0.001 0.000 0.194 117 Q C -2.411 173.552 176.000 -0.061 0.000 0.872 117 Q CA -1.161 54.551 55.803 -0.152 0.000 0.756 117 Q CB 1.237 29.713 28.738 -0.435 0.000 1.443 117 Q HN 0.009 nan 8.270 nan 0.000 0.460 132 S N -0.652 115.034 115.700 -0.024 0.000 2.726 132 S HA 0.767 5.237 4.470 -0.001 0.000 0.308 132 S C -2.569 172.013 174.600 -0.029 0.000 1.115 132 S CA -1.313 56.874 58.200 -0.021 0.000 0.965 132 S CB 1.097 64.288 63.200 -0.016 0.000 1.145 132 S HN 0.103 nan 8.310 nan 0.000 0.532 133 P HA 0.152 nan 4.420 nan 0.000 0.265 133 P C -0.517 176.756 177.300 -0.045 0.000 1.193 133 P CA -0.052 63.030 63.100 -0.031 0.000 0.765 133 P CB 0.309 31.997 31.700 -0.020 0.000 0.823 134 S N 2.050 117.711 115.700 -0.065 0.000 2.565 134 S HA 0.291 4.760 4.470 -0.001 0.000 0.290 134 S C 0.044 174.578 174.600 -0.110 0.000 1.150 134 S CA -0.959 57.179 58.200 -0.103 0.000 1.058 134 S CB 1.307 64.430 63.200 -0.130 0.000 1.032 134 S HN 0.387 nan 8.310 nan 0.000 0.510 135 Q N 1.383 121.086 119.800 -0.163 0.000 2.304 135 Q HA 0.213 4.553 4.340 -0.001 0.000 0.260 135 Q C -1.778 174.104 176.000 -0.197 0.000 0.965 135 Q CA -1.832 53.883 55.803 -0.146 0.000 0.898 135 Q CB 0.748 29.371 28.738 -0.193 0.000 1.196 135 Q HN 0.467 nan 8.270 nan 0.000 0.402 136 P HA -0.180 nan 4.420 nan 0.000 0.215 136 P C 1.210 178.497 177.300 -0.022 0.000 1.153 136 P CA 1.379 64.463 63.100 -0.026 0.000 0.853 136 P CB -0.207 31.523 31.700 0.050 0.000 0.788 137 W N 0.193 121.474 121.300 -0.031 0.000 2.468 137 W HA -0.062 4.598 4.660 -0.001 0.000 0.262 137 W C 0.851 177.350 176.519 -0.032 0.000 1.241 137 W CA 0.739 58.066 57.345 -0.030 0.000 1.232 137 W CB -1.390 28.056 29.460 -0.023 0.000 1.124 137 W HN 0.141 nan 8.180 nan 0.000 0.597 138 Q N 0.483 119.841 119.800 -0.738 0.000 2.408 138 Q HA 0.069 4.409 4.340 -0.001 0.000 0.205 138 Q C 2.246 178.034 176.000 -0.353 0.000 0.919 138 Q CA 0.195 55.572 55.803 -0.710 0.000 0.932 138 Q CB 0.077 28.246 28.738 -0.949 0.000 1.058 138 Q HN 0.328 nan 8.270 nan 0.000 0.517 139 R N 0.433 120.772 120.500 -0.268 0.000 2.092 139 R HA -0.061 4.279 4.340 -0.001 0.000 0.231 139 R C 2.126 178.298 176.300 -0.213 0.000 1.119 139 R CA 0.976 56.933 56.100 -0.238 0.000 0.970 139 R CB -0.212 29.959 30.300 -0.215 0.000 0.864 139 R HN 0.205 nan 8.270 nan 0.000 0.440 140 L N 0.389 121.529 121.223 -0.139 0.000 2.046 140 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 140 L C 2.381 179.221 176.870 -0.051 0.000 1.077 140 L CA 0.826 55.612 54.840 -0.091 0.000 0.747 140 L CB -0.434 41.595 42.059 -0.049 0.000 0.896 140 L HN 0.198 nan 8.230 nan 0.000 0.432 141 L N -0.324 120.865 121.223 -0.057 0.000 2.072 141 L HA -0.150 4.189 4.340 -0.001 0.000 0.205 141 L C 2.304 179.189 176.870 0.026 0.000 1.079 141 L CA 1.552 56.394 54.840 0.002 0.000 0.752 141 L CB -0.353 41.689 42.059 -0.027 0.000 0.906 141 L HN 0.073 nan 8.230 nan 0.000 0.436 142 L N -0.725 120.450 121.223 -0.079 0.000 2.042 142 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 142 L C 2.779 179.600 176.870 -0.081 0.000 1.076 142 L CA 1.451 56.241 54.840 -0.083 0.000 0.749 142 L CB -0.438 41.527 42.059 -0.157 0.000 0.893 142 L HN 0.242 nan 8.230 nan 0.000 0.432 143 R N -1.043 119.335 120.500 -0.203 0.000 2.081 143 R HA -0.202 4.137 4.340 -0.001 0.000 0.235 143 R C 2.265 178.600 176.300 0.057 0.000 1.131 143 R CA 1.699 57.641 56.100 -0.262 0.000 0.960 143 R CB -0.560 29.461 30.300 -0.466 0.000 0.856 143 R HN 0.216 nan 8.270 nan 0.000 0.436 144 F N 2.198 122.121 119.950 -0.044 0.000 2.102 144 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 144 F C 1.917 177.736 175.800 0.032 0.000 1.105 144 F CA 1.555 59.556 58.000 0.001 0.000 1.239 144 F CB -0.005 38.985 39.000 -0.018 0.000 0.991 144 F HN -0.204 nan 8.300 nan 0.000 0.474 145 K N 0.278 120.712 120.400 0.057 0.000 2.057 145 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 145 K C 2.107 178.701 176.600 -0.010 0.000 1.049 145 K CA 1.983 58.267 56.287 -0.006 0.000 0.931 145 K CB -0.374 32.186 32.500 0.100 0.000 0.714 145 K HN 0.355 nan 8.250 nan 0.000 0.440 146 I N 1.113 121.727 120.570 0.074 0.000 2.252 146 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 146 I C 2.088 178.255 176.117 0.084 0.000 1.102 146 I CA 1.151 62.561 61.300 0.184 0.000 1.385 146 I CB -0.169 38.014 38.000 0.304 0.000 1.064 146 I HN 0.105 nan 8.210 nan 0.000 0.414 147 L N -0.140 121.077 121.223 -0.010 0.000 2.141 147 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 147 L C 2.695 179.379 176.870 -0.309 0.000 1.094 147 L CA 0.771 55.521 54.840 -0.149 0.000 0.763 147 L CB -0.560 41.440 42.059 -0.098 0.000 0.908 147 L HN 0.197 nan 8.230 nan 0.000 0.437 148 R N -0.478 119.793 120.500 -0.381 0.000 2.073 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.229 148 R C 2.542 178.725 176.300 -0.195 0.000 1.120 148 R CA 1.474 57.339 56.100 -0.392 0.000 0.967 148 R CB -0.872 29.155 30.300 -0.456 0.000 0.862 148 R HN 0.247 nan 8.270 nan 0.000 0.436 149 S N 1.019 116.681 115.700 -0.063 0.000 2.383 149 S HA -0.096 4.373 4.470 -0.001 0.000 0.227 149 S C 1.900 176.514 174.600 0.023 0.000 1.026 149 S CA 0.742 59.002 58.200 0.101 0.000 0.981 149 S CB -0.114 63.241 63.200 0.259 0.000 0.818 149 S HN 0.193 nan 8.310 nan 0.000 0.472 150 L N 1.776 122.854 121.223 -0.241 0.000 2.093 150 L HA 0.012 4.352 4.340 -0.001 0.000 0.208 150 L C 2.356 179.080 176.870 -0.244 0.000 1.085 150 L CA 1.845 56.330 54.840 -0.592 0.000 0.755 150 L CB -0.984 40.663 42.059 -0.688 0.000 0.904 150 L HN 0.365 nan 8.230 nan 0.000 0.435 151 Q N -0.660 118.989 119.800 -0.251 0.000 2.096 151 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 151 Q C 2.262 178.266 176.000 0.006 0.000 0.982 151 Q CA 1.875 57.550 55.803 -0.212 0.000 0.850 151 Q CB -0.371 28.050 28.738 -0.529 0.000 0.901 151 Q HN 0.697 nan 8.270 nan 0.000 0.422 152 A N 0.235 123.077 122.820 0.036 0.000 1.898 152 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 152 A C 1.848 179.508 177.584 0.127 0.000 1.181 152 A CA 1.036 53.137 52.037 0.106 0.000 0.620 152 A CB -0.714 18.360 19.000 0.122 0.000 0.819 152 A HN 0.467 nan 8.150 nan 0.000 0.442 153 F N 1.358 121.320 119.950 0.021 0.000 2.102 153 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 153 F C 2.325 178.140 175.800 0.025 0.000 1.105 153 F CA 2.248 60.277 58.000 0.049 0.000 1.239 153 F CB -0.428 38.613 39.000 0.069 0.000 0.991 153 F HN 0.125 nan 8.300 nan 0.000 0.474 154 V N -0.362 119.520 119.914 -0.053 0.000 2.490 154 V HA -0.115 4.004 4.120 -0.001 0.000 0.250 154 V C 2.342 178.385 176.094 -0.086 0.000 1.061 154 V CA 1.599 63.830 62.300 -0.116 0.000 1.064 154 V CB -1.976 29.856 31.823 0.014 0.000 0.670 154 V HN 0.398 nan 8.190 nan 0.000 0.461 155 A N 0.391 123.198 122.820 -0.020 0.000 1.898 155 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 155 A C 2.370 179.921 177.584 -0.056 0.000 1.181 155 A CA 1.972 54.014 52.037 0.008 0.000 0.620 155 A CB -0.805 18.233 19.000 0.065 0.000 0.819 155 A HN 0.458 nan 8.150 nan 0.000 0.442 156 V N -0.016 119.832 119.914 -0.109 0.000 2.295 156 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 156 V C 3.062 179.023 176.094 -0.222 0.000 1.049 156 V CA 2.001 64.214 62.300 -0.144 0.000 1.024 156 V CB -1.242 30.506 31.823 -0.124 0.000 0.648 156 V HN 0.605 nan 8.190 nan 0.000 0.447 157 A N -0.076 122.536 122.820 -0.347 0.000 1.933 157 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 157 A C 2.418 179.906 177.584 -0.159 0.000 1.175 157 A CA 2.030 53.842 52.037 -0.374 0.000 0.628 157 A CB -0.754 18.020 19.000 -0.377 0.000 0.814 157 A HN 0.578 nan 8.150 nan 0.000 0.444 158 A N -0.201 122.610 122.820 -0.015 0.000 1.933 158 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 158 A C 2.253 179.881 177.584 0.073 0.000 1.175 158 A CA 1.515 53.614 52.037 0.103 0.000 0.628 158 A CB -0.432 18.613 19.000 0.076 0.000 0.814 158 A HN 0.561 nan 8.150 nan 0.000 0.444 159 R N -0.837 119.659 120.500 -0.007 0.000 2.092 159 R HA -0.036 4.303 4.340 -0.001 0.000 0.231 159 R C 2.057 178.358 176.300 0.002 0.000 1.119 159 R CA 1.251 57.348 56.100 -0.006 0.000 0.970 159 R CB -0.551 29.720 30.300 -0.048 0.000 0.864 159 R HN 0.381 nan 8.270 nan 0.000 0.440 160 V N 0.796 120.659 119.914 -0.086 0.000 2.255 160 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 160 V C 1.998 178.137 176.094 0.074 0.000 1.051 160 V CA 1.885 64.125 62.300 -0.099 0.000 1.018 160 V CB -0.484 31.145 31.823 -0.324 0.000 0.641 160 V HN 0.138 nan 8.190 nan 0.000 0.445 161 F N 0.630 120.733 119.950 0.255 0.000 2.186 161 F HA -0.034 4.493 4.527 -0.001 0.000 0.299 161 F C 2.366 178.313 175.800 0.245 0.000 1.090 161 F CA 0.991 59.213 58.000 0.371 0.000 1.307 161 F CB -1.270 37.870 39.000 0.234 0.000 1.019 161 F HN 0.098 nan 8.300 nan 0.000 0.489 162 A N -0.748 122.247 122.820 0.292 0.000 1.898 162 A HA -0.236 4.084 4.320 -0.001 0.000 0.216 162 A C 2.046 179.693 177.584 0.104 0.000 1.181 162 A CA 1.940 54.080 52.037 0.171 0.000 0.620 162 A CB -1.140 17.930 19.000 0.118 0.000 0.819 162 A HN 0.449 nan 8.150 nan 0.000 0.442 163 H N -0.284 118.771 119.070 -0.025 0.000 2.321 163 H HA -0.025 4.530 4.556 -0.001 0.000 0.300 163 H C 2.205 177.382 175.328 -0.251 0.000 1.087 163 H CA 1.986 57.967 56.048 -0.111 0.000 1.319 163 H CB -0.669 29.029 29.762 -0.108 0.000 1.379 163 H HN 0.328 nan 8.280 nan 0.000 0.501 164 G N -0.056 108.499 108.800 -0.407 0.000 2.440 164 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 164 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 164 G C 1.927 176.228 174.900 -0.998 0.000 1.154 164 G CA 1.168 45.536 45.100 -1.221 0.000 0.767 164 G HN 0.630 nan 8.290 nan 0.000 0.552 165 A N 0.941 123.570 122.820 -0.318 0.000 1.933 165 A HA 0.283 4.602 4.320 -0.001 0.000 0.218 165 A C 2.741 180.228 177.584 -0.161 0.000 1.175 165 A CA 2.316 54.305 52.037 -0.079 0.000 0.628 165 A CB -0.608 18.464 19.000 0.120 0.000 0.814 165 A HN 0.811 nan 8.150 nan 0.000 0.444 166 A N -1.121 121.586 122.820 -0.189 0.000 2.021 166 A HA 0.108 4.428 4.320 -0.001 0.000 0.216 166 A C 2.142 179.582 177.584 -0.239 0.000 1.163 166 A CA 2.042 53.981 52.037 -0.164 0.000 0.676 166 A CB -0.527 18.410 19.000 -0.106 0.000 0.818 166 A HN 0.796 nan 8.150 nan 0.000 0.453 167 T N -3.770 110.545 114.554 -0.398 0.000 3.003 167 T HA 0.596 4.946 4.350 -0.001 0.000 0.261 167 T C 0.282 174.750 174.700 -0.386 0.000 1.003 167 T CA -0.203 61.654 62.100 -0.404 0.000 0.917 167 T CB -0.250 68.271 68.868 -0.579 0.000 1.084 167 T HN 0.148 nan 8.240 nan 0.000 0.522 168 L N 0.000 120.937 121.223 -0.477 0.000 2.949 168 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 168 L CA 0.000 54.582 54.840 -0.430 0.000 0.813 168 L CB 0.000 41.696 42.059 -0.604 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502