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 1l2w_1_A DATA FIRST_RESID 0 DATA SEQUENCE MGYSFEQAIT QLFQQLSLSI PDTIEPVIGV KVGEFACHIT EHPVGQILMF DATA SEQUENCE TLPSLDNNDE KETLLSHNIF SQDILKPILS WDEVGGHPVL WNRQPLNSLD DATA SEQUENCE NNSLYTQLEM LVQGAERLQT SS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.317 176.300 0.029 0.000 1.140 0 M CA 0.000 55.228 55.300 -0.121 0.000 0.988 0 M CB 0.000 32.433 32.600 -0.279 0.000 1.302 1 G N -0.786 108.088 108.800 0.124 0.000 2.350 1 G HA2 0.189 4.154 3.960 0.008 0.000 0.276 1 G HA3 0.189 4.154 3.960 0.008 0.000 0.276 1 G C -1.016 174.027 174.900 0.237 0.000 1.313 1 G CA 0.007 45.200 45.100 0.156 0.000 0.903 1 G HN 1.021 nan 8.290 nan 0.000 0.490 2 Y N 1.197 121.537 120.300 0.066 0.000 2.181 2 Y HA -0.032 4.524 4.550 0.010 0.000 0.288 2 Y C 3.190 179.121 175.900 0.052 0.000 1.146 2 Y CA 2.836 60.966 58.100 0.049 0.000 1.164 2 Y CB -0.454 38.023 38.460 0.027 0.000 0.982 2 Y HN 0.359 nan 8.280 nan 0.000 0.515 3 S N -0.040 115.696 115.700 0.059 0.000 2.370 3 S HA -0.221 4.254 4.470 0.008 0.000 0.226 3 S C 1.830 176.421 174.600 -0.014 0.000 1.033 3 S CA 1.483 59.664 58.200 -0.032 0.000 1.011 3 S CB -0.869 62.361 63.200 0.051 0.000 0.852 3 S HN 0.573 nan 8.310 nan 0.000 0.457 4 F N 2.252 122.165 119.950 -0.061 0.000 2.113 4 F HA -0.082 4.448 4.527 0.004 0.000 0.297 4 F C 2.130 177.866 175.800 -0.107 0.000 1.103 4 F CA 1.501 59.465 58.000 -0.060 0.000 1.248 4 F CB -0.521 38.464 39.000 -0.024 0.000 0.999 4 F HN 0.156 nan 8.300 nan 0.000 0.475 5 E N -0.260 119.889 120.200 -0.084 0.000 2.070 5 E HA -0.269 4.086 4.350 0.008 0.000 0.197 5 E C 2.244 178.645 176.600 -0.331 0.000 1.004 5 E CA 1.667 57.946 56.400 -0.203 0.000 0.805 5 E CB -0.203 29.497 29.700 -0.001 0.000 0.744 5 E HN 0.454 nan 8.360 nan 0.000 0.451 6 Q N -0.252 119.318 119.800 -0.384 0.000 2.079 6 Q HA -0.101 4.244 4.340 0.008 0.000 0.200 6 Q C 2.255 178.082 176.000 -0.288 0.000 0.974 6 Q CA 1.353 56.928 55.803 -0.380 0.000 0.840 6 Q CB -0.328 28.111 28.738 -0.497 0.000 0.898 6 Q HN 0.283 nan 8.270 nan 0.000 0.430 7 A N 1.171 123.820 122.820 -0.284 0.000 1.902 7 A HA -0.155 4.170 4.320 0.008 0.000 0.217 7 A C 2.071 179.477 177.584 -0.297 0.000 1.181 7 A CA 1.133 53.030 52.037 -0.232 0.000 0.623 7 A CB -0.456 18.437 19.000 -0.180 0.000 0.818 7 A HN 0.236 nan 8.150 nan 0.000 0.443 8 I N 0.126 120.388 120.570 -0.513 0.000 2.226 8 I HA -0.167 4.008 4.170 0.008 0.000 0.245 8 I C 2.519 178.338 176.117 -0.496 0.000 1.100 8 I CA 1.965 62.901 61.300 -0.606 0.000 1.374 8 I CB -1.912 35.535 38.000 -0.922 0.000 1.057 8 I HN 0.251 nan 8.210 nan 0.000 0.413 9 T N 0.509 114.825 114.554 -0.396 0.000 2.720 9 T HA -0.266 4.089 4.350 0.008 0.000 0.268 9 T C 1.852 176.500 174.700 -0.087 0.000 1.037 9 T CA 1.744 63.704 62.100 -0.233 0.000 1.144 9 T CB -0.250 68.511 68.868 -0.178 0.000 0.864 9 T HN 0.420 nan 8.240 nan 0.000 0.444 10 Q N 0.289 120.032 119.800 -0.096 0.000 2.050 10 Q HA -0.139 4.206 4.340 0.008 0.000 0.202 10 Q C 2.374 178.397 176.000 0.037 0.000 0.980 10 Q CA 1.378 57.162 55.803 -0.032 0.000 0.840 10 Q CB -0.331 28.376 28.738 -0.051 0.000 0.898 10 Q HN 0.430 nan 8.270 nan 0.000 0.424 11 L N 0.154 121.405 121.223 0.047 0.000 2.012 11 L HA -0.157 4.188 4.340 0.008 0.000 0.210 11 L C 2.037 179.075 176.870 0.281 0.000 1.073 11 L CA 1.764 56.697 54.840 0.156 0.000 0.748 11 L CB -0.720 41.422 42.059 0.139 0.000 0.891 11 L HN 0.243 nan 8.230 nan 0.000 0.431 12 F N 0.166 120.094 119.950 -0.036 0.000 2.216 12 F HA -0.190 4.341 4.527 0.006 0.000 0.300 12 F C 2.590 178.384 175.800 -0.009 0.000 1.085 12 F CA 1.336 59.321 58.000 -0.026 0.000 1.326 12 F CB -0.958 38.016 39.000 -0.043 0.000 1.027 12 F HN 0.311 nan 8.300 nan 0.000 0.497 13 Q N -0.406 119.499 119.800 0.176 0.000 2.079 13 Q HA -0.201 4.144 4.340 0.008 0.000 0.200 13 Q C 1.955 177.993 176.000 0.063 0.000 0.974 13 Q CA 1.384 57.239 55.803 0.088 0.000 0.840 13 Q CB -0.391 28.378 28.738 0.051 0.000 0.898 13 Q HN 0.521 nan 8.270 nan 0.000 0.430 14 Q N 0.047 119.896 119.800 0.081 0.000 2.436 14 Q HA -0.008 4.337 4.340 0.008 0.000 0.209 14 Q C 1.299 177.364 176.000 0.109 0.000 0.965 14 Q CA 0.588 56.431 55.803 0.066 0.000 0.910 14 Q CB 0.258 29.043 28.738 0.078 0.000 0.980 14 Q HN 0.361 nan 8.270 nan 0.000 0.491 15 L N -0.687 120.592 121.223 0.094 0.000 2.728 15 L HA 0.189 4.534 4.340 0.008 0.000 0.238 15 L C 0.148 177.003 176.870 -0.025 0.000 1.143 15 L CA -0.229 54.636 54.840 0.042 0.000 0.937 15 L CB 0.501 42.538 42.059 -0.037 0.000 1.225 15 L HN -0.022 nan 8.230 nan 0.000 0.507 16 S N 0.784 116.480 115.700 -0.008 0.000 3.635 16 S HA -0.152 4.323 4.470 0.008 0.000 0.328 16 S C 0.174 174.741 174.600 -0.056 0.000 1.135 16 S CA 0.504 58.692 58.200 -0.020 0.000 0.942 16 S CB -1.702 61.486 63.200 -0.019 0.000 0.930 16 S HN 0.292 nan 8.310 nan 0.000 0.512 17 L N 1.974 123.141 121.223 -0.095 0.000 2.307 17 L HA 0.468 4.813 4.340 0.008 0.000 0.282 17 L C 0.995 177.858 176.870 -0.012 0.000 1.051 17 L CA -0.570 54.168 54.840 -0.171 0.000 0.804 17 L CB 1.469 43.184 42.059 -0.573 0.000 1.197 17 L HN 0.401 nan 8.230 nan 0.000 0.431 18 S N 2.787 118.491 115.700 0.007 0.000 2.560 18 S HA 0.304 4.779 4.470 0.008 0.000 0.284 18 S C -0.172 174.534 174.600 0.177 0.000 1.327 18 S CA -0.592 57.650 58.200 0.070 0.000 1.055 18 S CB 0.379 63.605 63.200 0.043 0.000 0.868 18 S HN 0.411 nan 8.310 nan 0.000 0.506 19 I N 3.539 124.200 120.570 0.151 0.000 2.337 19 I HA 0.240 4.415 4.170 0.008 0.000 0.291 19 I C -1.922 174.255 176.117 0.100 0.000 1.046 19 I CA -2.018 59.372 61.300 0.151 0.000 1.324 19 I CB 0.160 38.201 38.000 0.069 0.000 1.409 19 I HN 0.490 nan 8.210 nan 0.000 0.494 20 P HA 0.024 nan 4.420 nan 0.000 0.268 20 P C 0.197 177.519 177.300 0.036 0.000 1.208 20 P CA -0.184 62.960 63.100 0.074 0.000 0.777 20 P CB 0.652 32.400 31.700 0.080 0.000 0.875 21 D N -0.337 120.085 120.400 0.036 0.000 2.178 21 D HA -0.045 4.600 4.640 0.008 0.000 0.202 21 D C 0.120 176.435 176.300 0.025 0.000 0.974 21 D CA 1.468 55.485 54.000 0.028 0.000 0.841 21 D CB 0.098 40.914 40.800 0.027 0.000 0.953 21 D HN 0.334 nan 8.370 nan 0.000 0.478 22 T N 0.869 115.440 114.554 0.028 0.000 2.841 22 T HA 0.463 4.818 4.350 0.008 0.000 0.285 22 T C 0.131 174.847 174.700 0.027 0.000 0.991 22 T CA -0.503 61.615 62.100 0.029 0.000 0.966 22 T CB 2.049 70.937 68.868 0.033 0.000 0.962 22 T HN -0.142 nan 8.240 nan 0.000 0.438 23 I N 4.181 124.765 120.570 0.023 0.000 2.297 23 I HA 0.221 4.396 4.170 0.008 0.000 0.291 23 I C 0.998 177.170 176.117 0.092 0.000 1.033 23 I CA -0.697 60.613 61.300 0.016 0.000 1.253 23 I CB 0.707 38.684 38.000 -0.037 0.000 1.396 23 I HN 0.693 nan 8.210 nan 0.000 0.476 24 E N 7.452 127.711 120.200 0.098 0.000 2.392 24 E HA 0.189 4.544 4.350 0.008 0.000 0.259 24 E C -2.125 174.574 176.600 0.165 0.000 1.108 24 E CA -1.532 54.931 56.400 0.104 0.000 0.916 24 E CB 0.500 30.250 29.700 0.082 0.000 0.989 24 E HN 0.304 nan 8.360 nan 0.000 0.432 25 P HA -0.108 nan 4.420 nan 0.000 0.218 25 P C -0.272 176.983 177.300 -0.075 0.000 1.148 25 P CA 0.858 63.914 63.100 -0.074 0.000 0.822 25 P CB 0.235 31.875 31.700 -0.099 0.000 0.784 26 V N 1.267 121.210 119.914 0.048 0.000 2.325 26 V HA 0.188 4.313 4.120 0.008 0.000 0.280 26 V C -0.001 176.191 176.094 0.163 0.000 1.016 26 V CA -0.751 61.603 62.300 0.091 0.000 0.818 26 V CB 1.249 33.102 31.823 0.050 0.000 1.019 26 V HN -0.075 nan 8.190 nan 0.000 0.434 27 I N 3.920 124.625 120.570 0.226 0.000 2.395 27 I HA 0.391 4.566 4.170 0.008 0.000 0.289 27 I C 1.028 177.224 176.117 0.132 0.000 1.023 27 I CA 0.409 61.822 61.300 0.188 0.000 1.350 27 I CB 1.419 39.518 38.000 0.165 0.000 1.409 27 I HN 0.647 nan 8.210 nan 0.000 0.507 28 G N 6.035 114.903 108.800 0.114 0.000 2.319 28 G HA2 0.529 4.494 3.960 0.008 0.000 0.308 28 G HA3 0.529 4.494 3.960 0.008 0.000 0.308 28 G C -0.831 174.039 174.900 -0.050 0.000 1.117 28 G CA -0.229 44.853 45.100 -0.030 0.000 0.903 28 G HN 0.364 nan 8.290 nan 0.000 0.436 29 V N 2.697 122.519 119.914 -0.153 0.000 2.482 29 V HA 0.329 4.454 4.120 0.008 0.000 0.295 29 V C -0.215 175.785 176.094 -0.156 0.000 1.026 29 V CA -1.096 61.126 62.300 -0.130 0.000 0.856 29 V CB 1.668 33.436 31.823 -0.092 0.000 1.001 29 V HN 0.737 nan 8.190 nan 0.000 0.424 30 K N 4.311 124.635 120.400 -0.126 0.000 2.267 30 K HA 0.521 4.846 4.320 0.008 0.000 0.282 30 K C -0.947 175.613 176.600 -0.066 0.000 1.078 30 K CA -0.128 56.104 56.287 -0.092 0.000 0.903 30 K CB 1.138 33.590 32.500 -0.080 0.000 1.111 30 K HN 0.436 nan 8.250 nan 0.000 0.475 31 V N 5.772 125.676 119.914 -0.017 0.000 2.275 31 V HA 0.498 4.623 4.120 0.008 0.000 0.272 31 V C 0.977 177.125 176.094 0.090 0.000 1.028 31 V CA 0.280 62.586 62.300 0.011 0.000 0.810 31 V CB -0.090 31.730 31.823 -0.005 0.000 1.043 31 V HN 1.069 nan 8.190 nan 0.000 0.453 32 G N 5.121 113.935 108.800 0.023 0.000 2.559 32 G HA2 -0.289 3.676 3.960 0.008 0.000 0.282 32 G HA3 -0.289 3.676 3.960 0.008 0.000 0.282 32 G C 0.718 175.566 174.900 -0.086 0.000 1.177 32 G CA 0.556 45.658 45.100 0.004 0.000 0.960 32 G HN 0.870 nan 8.290 nan 0.000 0.540 33 E N 0.265 120.316 120.200 -0.248 0.000 2.481 33 E HA 0.411 4.766 4.350 0.008 0.000 0.198 33 E C -0.114 176.162 176.600 -0.542 0.000 1.027 33 E CA -0.326 55.819 56.400 -0.424 0.000 0.900 33 E CB 0.097 29.475 29.700 -0.536 0.000 0.993 33 E HN 0.372 nan 8.360 nan 0.000 0.482 34 F N 1.884 121.803 119.950 -0.052 0.000 2.385 34 F HA 0.474 5.010 4.527 0.014 0.000 0.360 34 F C 0.280 176.023 175.800 -0.095 0.000 1.122 34 F CA -1.114 56.850 58.000 -0.060 0.000 1.090 34 F CB 1.549 40.515 39.000 -0.057 0.000 1.150 34 F HN -0.043 nan 8.300 nan 0.000 0.472 35 A N 3.631 126.476 122.820 0.041 0.000 2.310 35 A HA 0.557 4.882 4.320 0.008 0.000 0.300 35 A C -0.556 176.907 177.584 -0.202 0.000 1.269 35 A CA -0.424 51.557 52.037 -0.094 0.000 0.909 35 A CB -0.411 18.554 19.000 -0.058 0.000 1.144 35 A HN 0.881 nan 8.150 nan 0.000 0.540 36 C N 1.764 120.866 119.300 -0.330 0.000 2.454 36 C HA 0.753 5.218 4.460 0.008 0.000 0.336 36 C C 0.038 174.581 174.990 -0.745 0.000 1.189 36 C CA -0.500 58.286 59.018 -0.387 0.000 1.877 36 C CB 0.676 28.301 27.740 -0.192 0.000 2.348 36 C HN 0.957 nan 8.230 nan 0.000 0.508 37 H N 0.348 119.166 119.070 -0.420 0.000 2.637 37 H HA 0.737 5.296 4.556 0.005 0.000 0.363 37 H C -0.826 174.252 175.328 -0.417 0.000 1.131 37 H CA -0.327 55.406 56.048 -0.525 0.000 1.183 37 H CB 1.100 30.263 29.762 -0.999 0.000 1.637 37 H HN 0.471 nan 8.280 nan 0.000 0.531 38 I N 1.836 122.378 120.570 -0.047 0.000 2.498 38 I HA 0.480 4.655 4.170 0.008 0.000 0.290 38 I C -0.196 176.069 176.117 0.247 0.000 1.032 38 I CA -0.330 61.031 61.300 0.102 0.000 1.073 38 I CB 2.213 40.293 38.000 0.134 0.000 1.251 38 I HN 0.527 nan 8.210 nan 0.000 0.426 39 T N 3.587 118.283 114.554 0.236 0.000 2.792 39 T HA 0.255 4.610 4.350 0.008 0.000 0.303 39 T C -1.692 173.003 174.700 -0.009 0.000 1.310 39 T CA -0.581 61.535 62.100 0.028 0.000 1.007 39 T CB 1.924 70.790 68.868 -0.005 0.000 1.335 39 T HN 0.684 nan 8.240 nan 0.000 0.504 40 E N 1.727 121.724 120.200 -0.338 0.000 2.081 40 E HA 0.452 4.807 4.350 0.008 0.000 0.281 40 E C -1.452 175.154 176.600 0.011 0.000 0.986 40 E CA -0.442 55.887 56.400 -0.118 0.000 0.796 40 E CB 0.299 29.867 29.700 -0.220 0.000 1.085 40 E HN 0.632 nan 8.360 nan 0.000 0.398 41 H N 5.125 124.168 119.070 -0.046 0.000 3.188 41 H HA 0.277 4.838 4.556 0.008 0.000 0.325 41 H C -2.765 172.543 175.328 -0.034 0.000 1.033 41 H CA -1.316 54.701 56.048 -0.051 0.000 1.443 41 H CB 1.215 30.942 29.762 -0.058 0.000 1.968 41 H HN 0.400 nan 8.280 nan 0.000 0.449 42 P HA 0.127 nan 4.420 nan 0.000 0.289 42 P C -0.368 176.875 177.300 -0.094 0.000 1.299 42 P CA -0.578 62.331 63.100 -0.319 0.000 0.766 42 P CB 1.044 32.570 31.700 -0.290 0.000 1.226 43 V N -0.311 119.574 119.914 -0.050 0.000 2.720 43 V HA 0.199 4.324 4.120 0.008 0.000 0.307 43 V C 1.830 177.920 176.094 -0.006 0.000 1.071 43 V CA 1.855 64.146 62.300 -0.015 0.000 1.199 43 V CB -0.778 31.041 31.823 -0.007 0.000 0.900 43 V HN 1.108 nan 8.190 nan 0.000 0.494 44 G N 3.078 111.889 108.800 0.018 0.000 2.176 44 G HA2 -0.178 3.787 3.960 0.008 0.000 0.253 44 G HA3 -0.178 3.787 3.960 0.008 0.000 0.253 44 G C 0.014 174.936 174.900 0.037 0.000 0.979 44 G CA 0.068 45.185 45.100 0.029 0.000 0.641 44 G HN 0.642 nan 8.290 nan 0.000 0.530 45 Q N -0.166 119.657 119.800 0.038 0.000 2.347 45 Q HA 0.582 4.927 4.340 0.008 0.000 0.271 45 Q C -0.454 175.604 176.000 0.097 0.000 1.064 45 Q CA -0.731 55.107 55.803 0.058 0.000 0.800 45 Q CB 2.177 30.934 28.738 0.032 0.000 1.304 45 Q HN 0.244 nan 8.270 nan 0.000 0.438 46 I N 3.354 124.000 120.570 0.126 0.000 2.312 46 I HA 0.275 4.450 4.170 0.008 0.000 0.290 46 I C -0.203 176.023 176.117 0.182 0.000 1.008 46 I CA -0.691 60.712 61.300 0.171 0.000 1.226 46 I CB 0.926 39.025 38.000 0.165 0.000 1.371 46 I HN 0.451 nan 8.210 nan 0.000 0.468 47 L N 8.411 129.759 121.223 0.207 0.000 2.307 47 L HA 0.625 4.970 4.340 0.008 0.000 0.284 47 L C -0.738 176.294 176.870 0.270 0.000 1.023 47 L CA -0.047 54.949 54.840 0.260 0.000 0.810 47 L CB 1.353 43.567 42.059 0.258 0.000 1.231 47 L HN 0.491 nan 8.230 nan 0.000 0.423 48 M N 5.833 125.610 119.600 0.295 0.000 2.464 48 M HA 0.597 5.082 4.480 0.008 0.000 0.308 48 M C -1.391 175.112 176.300 0.338 0.000 1.127 48 M CA -0.550 54.861 55.300 0.185 0.000 0.913 48 M CB 2.158 34.819 32.600 0.101 0.000 1.689 48 M HN 0.638 nan 8.290 nan 0.000 0.445 49 F N -0.992 119.068 119.950 0.183 0.000 2.713 49 F HA 0.905 5.431 4.527 -0.001 0.000 0.311 49 F C -1.057 174.844 175.800 0.168 0.000 1.141 49 F CA -0.764 57.353 58.000 0.195 0.000 0.939 49 F CB 1.720 40.837 39.000 0.196 0.000 1.325 49 F HN 0.520 nan 8.300 nan 0.000 0.453 50 T N 1.315 116.108 114.554 0.398 0.000 2.853 50 T HA 0.626 4.981 4.350 0.008 0.000 0.311 50 T C -2.199 172.650 174.700 0.249 0.000 1.307 50 T CA -0.558 61.703 62.100 0.268 0.000 1.019 50 T CB 1.404 70.350 68.868 0.130 0.000 1.264 50 T HN 0.683 nan 8.240 nan 0.000 0.497 51 L N 5.390 126.718 121.223 0.175 0.000 2.270 51 L HA 0.481 4.826 4.340 0.008 0.000 0.286 51 L C -1.733 175.205 176.870 0.113 0.000 1.059 51 L CA -1.753 53.135 54.840 0.081 0.000 0.839 51 L CB 0.729 42.766 42.059 -0.038 0.000 1.221 51 L HN 0.489 nan 8.230 nan 0.000 0.431 52 P HA 0.262 nan 4.420 nan 0.000 0.276 52 P C -0.771 176.602 177.300 0.122 0.000 1.252 52 P CA -0.567 62.614 63.100 0.135 0.000 0.802 52 P CB 1.178 32.928 31.700 0.085 0.000 1.035 53 S N 0.934 116.715 115.700 0.135 0.000 2.410 53 S HA 0.368 4.843 4.470 0.008 0.000 0.304 53 S C 0.306 174.967 174.600 0.102 0.000 1.095 53 S CA -0.564 57.702 58.200 0.109 0.000 1.089 53 S CB -0.173 63.081 63.200 0.092 0.000 0.968 53 S HN 0.257 nan 8.310 nan 0.000 0.480 54 L N 2.489 123.780 121.223 0.114 0.000 2.357 54 L HA 0.431 4.776 4.340 0.008 0.000 0.273 54 L C 0.320 177.246 176.870 0.094 0.000 1.080 54 L CA -0.878 54.028 54.840 0.109 0.000 0.803 54 L CB 0.769 42.921 42.059 0.155 0.000 1.174 54 L HN 0.465 nan 8.230 nan 0.000 0.443 55 D N 1.795 122.243 120.400 0.080 0.000 2.317 55 D HA 0.034 4.679 4.640 0.008 0.000 0.252 55 D C 0.746 177.085 176.300 0.065 0.000 1.174 55 D CA -0.104 53.937 54.000 0.068 0.000 0.866 55 D CB 0.890 41.728 40.800 0.064 0.000 1.127 55 D HN 0.381 nan 8.370 nan 0.000 0.467 56 N N 3.323 122.057 118.700 0.056 0.000 2.443 56 N HA -0.181 4.564 4.740 0.008 0.000 0.184 56 N C 1.016 176.547 175.510 0.034 0.000 1.037 56 N CA 0.345 53.421 53.050 0.044 0.000 0.896 56 N CB 0.024 38.533 38.487 0.038 0.000 0.959 56 N HN 0.435 nan 8.380 nan 0.000 0.442 57 N N 1.482 120.203 118.700 0.035 0.000 2.461 57 N HA -0.053 4.692 4.740 0.008 0.000 0.188 57 N C -0.871 174.658 175.510 0.032 0.000 1.134 57 N CA 0.245 53.312 53.050 0.029 0.000 0.878 57 N CB 0.058 38.561 38.487 0.027 0.000 0.972 57 N HN 0.046 nan 8.380 nan 0.000 0.456 58 D N 0.988 121.415 120.400 0.044 0.000 2.249 58 D HA 0.152 4.797 4.640 0.008 0.000 0.246 58 D C 0.028 176.351 176.300 0.038 0.000 1.114 58 D CA -0.053 53.977 54.000 0.051 0.000 0.854 58 D CB 1.320 42.171 40.800 0.085 0.000 1.132 58 D HN 0.245 nan 8.370 nan 0.000 0.461 59 E N 0.926 121.142 120.200 0.026 0.000 2.359 59 E HA 0.103 4.458 4.350 0.008 0.000 0.255 59 E C 1.450 178.060 176.600 0.017 0.000 1.191 59 E CA -0.671 55.737 56.400 0.013 0.000 0.952 59 E CB 1.285 30.987 29.700 0.003 0.000 1.152 59 E HN 0.323 nan 8.360 nan 0.000 0.496 60 K N 0.719 121.122 120.400 0.005 0.000 2.001 60 K HA -0.266 4.059 4.320 0.008 0.000 0.214 60 K C 1.557 178.164 176.600 0.011 0.000 1.050 60 K CA 1.754 58.045 56.287 0.007 0.000 0.934 60 K CB -0.213 32.284 32.500 -0.006 0.000 0.718 60 K HN 0.233 nan 8.250 nan 0.000 0.443 61 E N 0.778 120.976 120.200 -0.002 0.000 2.097 61 E HA -0.146 4.209 4.350 0.008 0.000 0.196 61 E C 2.161 178.745 176.600 -0.026 0.000 1.000 61 E CA 2.113 58.505 56.400 -0.014 0.000 0.804 61 E CB -0.675 29.012 29.700 -0.021 0.000 0.740 61 E HN 0.439 nan 8.360 nan 0.000 0.454 62 T N 0.627 115.171 114.554 -0.017 0.000 2.777 62 T HA -0.061 4.294 4.350 0.008 0.000 0.266 62 T C 1.852 176.552 174.700 -0.000 0.000 1.040 62 T CA 0.880 62.959 62.100 -0.036 0.000 1.141 62 T CB -0.200 68.669 68.868 0.002 0.000 0.868 62 T HN 0.064 nan 8.240 nan 0.000 0.444 63 L N 0.342 121.625 121.223 0.099 0.000 2.056 63 L HA 0.034 4.379 4.340 0.008 0.000 0.207 63 L C 2.437 179.415 176.870 0.180 0.000 1.078 63 L CA 1.015 55.990 54.840 0.224 0.000 0.749 63 L CB -0.540 41.609 42.059 0.150 0.000 0.901 63 L HN 0.240 nan 8.230 nan 0.000 0.433 64 L N -0.979 120.290 121.223 0.075 0.000 2.201 64 L HA -0.154 4.191 4.340 0.008 0.000 0.212 64 L C 2.636 179.507 176.870 0.002 0.000 1.105 64 L CA 0.672 55.540 54.840 0.046 0.000 0.775 64 L CB -0.426 41.647 42.059 0.023 0.000 0.913 64 L HN 0.191 nan 8.230 nan 0.000 0.440 65 S N -1.390 114.273 115.700 -0.062 0.000 2.419 65 S HA -0.170 4.305 4.470 0.008 0.000 0.235 65 S C 1.778 176.281 174.600 -0.162 0.000 1.019 65 S CA 0.796 58.909 58.200 -0.145 0.000 0.982 65 S CB -0.393 62.678 63.200 -0.216 0.000 0.789 65 S HN 0.479 nan 8.310 nan 0.000 0.490 66 H N 1.329 120.374 119.070 -0.041 0.000 2.491 66 H HA 0.107 4.664 4.556 0.002 0.000 0.290 66 H C 1.079 176.366 175.328 -0.067 0.000 1.050 66 H CA 0.856 56.875 56.048 -0.049 0.000 1.309 66 H CB -0.102 29.640 29.762 -0.033 0.000 1.392 66 H HN 0.322 nan 8.280 nan 0.000 0.554 67 N N 0.803 119.529 118.700 0.044 0.000 2.322 67 N HA -0.001 4.744 4.740 0.008 0.000 0.194 67 N C 0.515 176.000 175.510 -0.041 0.000 1.126 67 N CA -0.093 52.952 53.050 -0.008 0.000 0.845 67 N CB 0.177 38.669 38.487 0.008 0.000 0.976 67 N HN 0.208 nan 8.380 nan 0.000 0.475 68 I N 2.126 122.636 120.570 -0.100 0.000 2.692 68 I HA 0.023 4.198 4.170 0.008 0.000 0.284 68 I C 0.200 176.195 176.117 -0.204 0.000 1.159 68 I CA -0.869 60.295 61.300 -0.227 0.000 1.423 68 I CB 0.038 37.842 38.000 -0.326 0.000 1.380 68 I HN -0.009 nan 8.210 nan 0.000 0.580 69 F N 5.716 125.655 119.950 -0.019 0.000 2.539 69 F HA 0.560 5.076 4.527 -0.019 0.000 0.340 69 F C 0.566 176.355 175.800 -0.018 0.000 1.185 69 F CA -0.019 57.969 58.000 -0.021 0.000 1.333 69 F CB -0.366 38.626 39.000 -0.013 0.000 1.152 69 F HN 0.584 nan 8.300 nan 0.000 0.602 70 S N 0.702 116.553 115.700 0.251 0.000 2.903 70 S HA 0.285 4.760 4.470 0.008 0.000 0.314 70 S C 0.258 174.953 174.600 0.157 0.000 1.177 70 S CA -0.253 58.040 58.200 0.156 0.000 0.859 70 S CB 1.169 64.399 63.200 0.051 0.000 1.265 70 S HN 0.877 nan 8.310 nan 0.000 0.584 71 Q N -0.178 119.677 119.800 0.092 0.000 2.432 71 Q HA 0.184 4.529 4.340 0.008 0.000 0.205 71 Q C -0.522 175.505 176.000 0.044 0.000 0.945 71 Q CA 0.562 56.404 55.803 0.064 0.000 0.924 71 Q CB -0.237 28.529 28.738 0.046 0.000 1.016 71 Q HN 0.572 nan 8.270 nan 0.000 0.503 72 D N 1.632 122.057 120.400 0.041 0.000 2.392 72 D HA 0.123 4.768 4.640 0.008 0.000 0.228 72 D C 0.971 177.286 176.300 0.025 0.000 1.074 72 D CA -0.662 53.354 54.000 0.027 0.000 0.838 72 D CB 1.128 41.938 40.800 0.017 0.000 1.067 72 D HN 0.375 nan 8.370 nan 0.000 0.511 73 I N 0.881 121.465 120.570 0.025 0.000 3.083 73 I HA -0.043 4.132 4.170 0.008 0.000 0.273 73 I C 0.908 177.033 176.117 0.013 0.000 1.297 73 I CA 0.612 61.925 61.300 0.022 0.000 1.452 73 I CB -0.006 38.010 38.000 0.027 0.000 1.078 73 I HN 0.251 nan 8.210 nan 0.000 0.484 74 L N 1.134 122.362 121.223 0.009 0.000 2.607 74 L HA 0.216 4.561 4.340 0.008 0.000 0.228 74 L C 1.036 177.889 176.870 -0.028 0.000 1.123 74 L CA -0.051 54.791 54.840 0.002 0.000 0.890 74 L CB -0.328 41.739 42.059 0.013 0.000 1.103 74 L HN 0.183 nan 8.230 nan 0.000 0.468 75 K N 3.300 123.679 120.400 -0.035 0.000 2.447 75 K HA 0.103 4.428 4.320 0.008 0.000 0.281 75 K C -2.076 174.454 176.600 -0.117 0.000 1.031 75 K CA -1.409 54.844 56.287 -0.056 0.000 1.019 75 K CB 0.689 33.168 32.500 -0.035 0.000 0.918 75 K HN -0.118 nan 8.250 nan 0.000 0.476 76 P HA 0.072 nan 4.420 nan 0.000 0.272 76 P C -0.558 176.558 177.300 -0.307 0.000 1.223 76 P CA -0.239 62.728 63.100 -0.221 0.000 0.784 76 P CB 0.725 32.337 31.700 -0.146 0.000 0.923 77 I N 2.756 122.978 120.570 -0.580 0.000 2.377 77 I HA 0.250 4.425 4.170 0.008 0.000 0.293 77 I C 0.415 176.312 176.117 -0.367 0.000 0.987 77 I CA -1.042 59.916 61.300 -0.569 0.000 1.185 77 I CB 1.137 38.529 38.000 -1.013 0.000 1.341 77 I HN 0.276 nan 8.210 nan 0.000 0.455 78 L N 7.353 128.505 121.223 -0.118 0.000 2.275 78 L HA 0.529 4.874 4.340 0.008 0.000 0.288 78 L C 0.268 177.216 176.870 0.130 0.000 1.046 78 L CA 0.550 55.401 54.840 0.019 0.000 0.805 78 L CB 0.880 42.955 42.059 0.027 0.000 1.193 78 L HN 0.825 nan 8.230 nan 0.000 0.426 79 S N 4.109 119.945 115.700 0.227 0.000 2.794 79 S HA 0.641 5.116 4.470 0.008 0.000 0.299 79 S C -1.406 173.387 174.600 0.321 0.000 1.179 79 S CA -0.829 57.550 58.200 0.299 0.000 0.838 79 S CB 1.351 64.794 63.200 0.406 0.000 1.206 79 S HN 0.752 nan 8.310 nan 0.000 0.523 80 W N 1.483 122.850 121.300 0.111 0.000 2.998 80 W HA 0.446 5.106 4.660 0.001 0.000 0.335 80 W C -2.106 174.445 176.519 0.054 0.000 1.110 80 W CA -0.386 57.008 57.345 0.081 0.000 1.230 80 W CB 2.066 31.564 29.460 0.063 0.000 1.405 80 W HN 0.907 nan 8.180 nan 0.000 0.493 81 D N 3.445 123.675 120.400 -0.284 0.000 2.443 81 D HA 0.106 4.751 4.640 0.008 0.000 0.221 81 D C 0.982 177.284 176.300 0.004 0.000 1.097 81 D CA 0.200 54.125 54.000 -0.124 0.000 0.865 81 D CB 1.128 41.808 40.800 -0.200 0.000 1.034 81 D HN 0.230 nan 8.370 nan 0.000 0.511 82 E N 2.389 122.730 120.200 0.236 0.000 2.110 82 E HA -0.099 4.256 4.350 0.008 0.000 0.193 82 E C 1.935 178.619 176.600 0.140 0.000 0.988 82 E CA 0.720 57.291 56.400 0.285 0.000 0.804 82 E CB 0.039 29.858 29.700 0.198 0.000 0.745 82 E HN 0.424 nan 8.360 nan 0.000 0.458 83 V N 0.512 120.464 119.914 0.062 0.000 2.287 83 V HA -0.199 3.926 4.120 0.008 0.000 0.248 83 V C 2.269 178.374 176.094 0.017 0.000 1.053 83 V CA 2.120 64.436 62.300 0.027 0.000 1.027 83 V CB -0.775 31.046 31.823 -0.004 0.000 0.646 83 V HN 0.345 nan 8.190 nan 0.000 0.447 84 G N -1.456 107.344 108.800 0.000 0.000 2.939 84 G HA2 0.352 4.317 3.960 0.008 0.000 0.210 84 G HA3 0.352 4.317 3.960 0.008 0.000 0.210 84 G C 1.091 175.942 174.900 -0.082 0.000 1.160 84 G CA 0.509 45.613 45.100 0.007 0.000 0.770 84 G HN 1.060 nan 8.290 nan 0.000 0.543 85 G N 0.546 109.310 108.800 -0.060 0.000 2.333 85 G HA2 -0.218 3.747 3.960 0.008 0.000 0.296 85 G HA3 -0.218 3.747 3.960 0.008 0.000 0.296 85 G C -0.273 174.347 174.900 -0.466 0.000 1.059 85 G CA 0.182 45.255 45.100 -0.045 0.000 1.050 85 G HN 0.632 nan 8.290 nan 0.000 0.508 86 H N -0.485 118.124 119.070 -0.768 0.000 2.930 86 H HA 0.421 4.982 4.556 0.008 0.000 0.371 86 H C -2.561 171.939 175.328 -1.379 0.000 1.169 86 H CA -1.354 54.179 56.048 -0.859 0.000 1.157 86 H CB 2.818 32.337 29.762 -0.406 0.000 1.789 86 H HN 0.201 nan 8.280 nan 0.000 0.547 87 P HA 0.188 nan 4.420 nan 0.000 0.277 87 P C -0.614 176.575 177.300 -0.185 0.000 1.240 87 P CA -0.478 62.331 63.100 -0.484 0.000 0.798 87 P CB 1.694 33.374 31.700 -0.034 0.000 0.979 88 V N 3.359 123.259 119.914 -0.024 0.000 2.577 88 V HA 0.304 4.429 4.120 0.008 0.000 0.303 88 V C -0.210 176.015 176.094 0.218 0.000 1.042 88 V CA -0.704 61.641 62.300 0.075 0.000 0.872 88 V CB 1.891 33.719 31.823 0.009 0.000 0.998 88 V HN 0.404 nan 8.190 nan 0.000 0.423 89 L N 6.837 128.193 121.223 0.223 0.000 2.313 89 L HA 0.835 5.180 4.340 0.008 0.000 0.283 89 L C -0.976 176.077 176.870 0.306 0.000 1.013 89 L CA 0.012 54.950 54.840 0.164 0.000 0.816 89 L CB 1.224 43.318 42.059 0.057 0.000 1.236 89 L HN 0.800 nan 8.230 nan 0.000 0.419 90 W N 4.134 125.488 121.300 0.091 0.000 3.118 90 W HA 0.577 5.269 4.660 0.053 0.000 0.328 90 W C -1.639 174.934 176.519 0.091 0.000 1.239 90 W CA -0.891 56.533 57.345 0.131 0.000 1.176 90 W CB 1.150 30.703 29.460 0.155 0.000 1.433 90 W HN 0.674 nan 8.180 nan 0.000 0.562 91 N N 1.350 120.242 118.700 0.321 0.000 2.571 91 N HA 0.757 5.502 4.740 0.008 0.000 0.273 91 N C -1.637 174.085 175.510 0.354 0.000 1.340 91 N CA -0.950 52.194 53.050 0.156 0.000 0.789 91 N CB 2.656 41.158 38.487 0.025 0.000 1.514 91 N HN 0.670 nan 8.380 nan 0.000 0.499 92 R N -0.703 119.957 120.500 0.266 0.000 2.643 92 R HA 0.407 4.752 4.340 0.008 0.000 0.269 92 R C -1.864 174.532 176.300 0.160 0.000 1.037 92 R CA -0.480 55.778 56.100 0.263 0.000 0.894 92 R CB 1.621 32.146 30.300 0.374 0.000 1.238 92 R HN 0.921 nan 8.270 nan 0.000 0.459 93 Q N 2.276 122.154 119.800 0.130 0.000 2.472 93 Q HA 0.539 4.884 4.340 0.008 0.000 0.281 93 Q C -2.943 173.105 176.000 0.080 0.000 0.997 93 Q CA -2.276 53.582 55.803 0.092 0.000 0.828 93 Q CB 2.992 31.775 28.738 0.075 0.000 1.443 93 Q HN 0.291 nan 8.270 nan 0.000 0.390 94 P HA -0.035 nan 4.420 nan 0.000 0.266 94 P C 0.036 177.368 177.300 0.054 0.000 1.195 94 P CA -0.285 62.846 63.100 0.051 0.000 0.768 94 P CB 0.519 32.242 31.700 0.039 0.000 0.838 95 L N 3.810 125.066 121.223 0.056 0.000 2.240 95 L HA -0.061 4.284 4.340 0.008 0.000 0.211 95 L C 1.476 178.369 176.870 0.038 0.000 1.106 95 L CA 1.762 56.637 54.840 0.058 0.000 0.793 95 L CB -1.105 40.999 42.059 0.075 0.000 0.927 95 L HN 0.349 nan 8.230 nan 0.000 0.446 96 N N -1.913 116.807 118.700 0.034 0.000 2.398 96 N HA -0.024 4.721 4.740 0.008 0.000 0.188 96 N C 0.475 175.998 175.510 0.022 0.000 1.122 96 N CA 0.757 53.822 53.050 0.025 0.000 0.866 96 N CB -0.066 38.436 38.487 0.024 0.000 0.970 96 N HN 0.223 nan 8.380 nan 0.000 0.462 97 S N 0.609 116.324 115.700 0.026 0.000 2.204 97 S HA 0.376 4.851 4.470 0.008 0.000 0.147 97 S C -0.944 173.673 174.600 0.028 0.000 1.711 97 S CA -0.813 57.401 58.200 0.024 0.000 1.274 97 S CB -0.786 62.428 63.200 0.023 0.000 1.257 97 S HN 0.197 nan 8.310 nan 0.000 0.404 98 L N 2.705 123.943 121.223 0.025 0.000 2.290 98 L HA 0.402 4.747 4.340 0.008 0.000 0.284 98 L C 0.660 177.547 176.870 0.028 0.000 1.078 98 L CA -0.727 54.131 54.840 0.029 0.000 0.815 98 L CB 0.685 42.759 42.059 0.024 0.000 1.162 98 L HN 0.534 nan 8.230 nan 0.000 0.435 99 D N 5.090 125.511 120.400 0.035 0.000 2.472 99 D HA -0.138 4.507 4.640 0.008 0.000 0.248 99 D C 0.457 176.778 176.300 0.035 0.000 1.174 99 D CA 0.531 54.551 54.000 0.034 0.000 0.883 99 D CB 0.431 41.255 40.800 0.040 0.000 1.149 99 D HN 0.598 nan 8.370 nan 0.000 0.488 100 N N 3.453 122.167 118.700 0.024 0.000 2.725 100 N HA -0.238 4.507 4.740 0.008 0.000 0.249 100 N C -0.557 174.960 175.510 0.012 0.000 1.103 100 N CA 0.695 53.755 53.050 0.016 0.000 0.707 100 N CB -1.153 37.346 38.487 0.020 0.000 1.043 100 N HN 0.666 nan 8.380 nan 0.000 0.553 101 N N -0.858 117.849 118.700 0.012 0.000 2.699 101 N HA -0.211 4.534 4.740 0.008 0.000 0.256 101 N C -0.341 175.174 175.510 0.009 0.000 0.993 101 N CA 1.675 54.729 53.050 0.006 0.000 0.759 101 N CB -0.861 37.624 38.487 -0.003 0.000 0.906 101 N HN 0.707 nan 8.380 nan 0.000 0.541 102 S N -1.228 114.488 115.700 0.025 0.000 2.645 102 S HA 0.464 4.939 4.470 0.008 0.000 0.268 102 S C 0.143 174.781 174.600 0.064 0.000 1.110 102 S CA -0.799 57.426 58.200 0.042 0.000 0.823 102 S CB 0.443 63.679 63.200 0.060 0.000 1.091 102 S HN 0.097 nan 8.310 nan 0.000 0.466 103 L N 1.886 123.153 121.223 0.073 0.000 2.585 103 L HA 0.250 4.595 4.340 0.008 0.000 0.226 103 L C 1.834 178.753 176.870 0.082 0.000 1.113 103 L CA 0.163 55.041 54.840 0.064 0.000 0.876 103 L CB -0.372 41.707 42.059 0.033 0.000 1.072 103 L HN 0.839 nan 8.230 nan 0.000 0.468 104 Y N 1.657 121.960 120.300 0.005 0.000 2.102 104 Y HA -0.356 4.200 4.550 0.009 0.000 0.280 104 Y C 2.586 178.485 175.900 -0.002 0.000 1.178 104 Y CA 2.408 60.509 58.100 0.002 0.000 1.146 104 Y CB -0.312 38.147 38.460 -0.001 0.000 0.968 104 Y HN 0.057 nan 8.280 nan 0.000 0.504 105 T N 0.006 114.694 114.554 0.222 0.000 2.867 105 T HA -0.221 4.134 4.350 0.008 0.000 0.268 105 T C 1.785 176.499 174.700 0.025 0.000 1.057 105 T CA 1.466 63.644 62.100 0.130 0.000 1.136 105 T CB -0.246 68.693 68.868 0.118 0.000 0.874 105 T HN 0.490 nan 8.240 nan 0.000 0.466 106 Q N 0.142 119.955 119.800 0.022 0.000 2.079 106 Q HA -0.090 4.255 4.340 0.008 0.000 0.200 106 Q C 2.283 178.262 176.000 -0.036 0.000 0.974 106 Q CA 1.104 56.911 55.803 0.007 0.000 0.840 106 Q CB -0.217 28.543 28.738 0.036 0.000 0.898 106 Q HN 0.372 nan 8.270 nan 0.000 0.430 107 L N 1.150 122.327 121.223 -0.077 0.000 2.056 107 L HA -0.154 4.191 4.340 0.008 0.000 0.207 107 L C 2.151 178.916 176.870 -0.174 0.000 1.078 107 L CA 2.177 56.940 54.840 -0.129 0.000 0.749 107 L CB -0.539 41.415 42.059 -0.175 0.000 0.901 107 L HN 0.318 nan 8.230 nan 0.000 0.433 108 E N -1.225 118.845 120.200 -0.216 0.000 2.110 108 E HA -0.232 4.123 4.350 0.008 0.000 0.193 108 E C 2.070 178.597 176.600 -0.121 0.000 0.988 108 E CA 1.205 57.491 56.400 -0.190 0.000 0.804 108 E CB -0.013 29.589 29.700 -0.163 0.000 0.745 108 E HN 0.397 nan 8.360 nan 0.000 0.458 109 M N 0.274 119.823 119.600 -0.084 0.000 2.229 109 M HA -0.093 4.392 4.480 0.008 0.000 0.264 109 M C 2.283 178.523 176.300 -0.100 0.000 1.063 109 M CA 0.741 55.999 55.300 -0.071 0.000 1.114 109 M CB -0.659 31.917 32.600 -0.040 0.000 1.387 109 M HN 0.259 nan 8.290 nan 0.000 0.420 110 L N 0.607 121.767 121.223 -0.105 0.000 2.027 110 L HA -0.098 4.247 4.340 0.008 0.000 0.206 110 L C 2.468 179.210 176.870 -0.213 0.000 1.074 110 L CA 1.457 56.227 54.840 -0.118 0.000 0.745 110 L CB -0.826 41.190 42.059 -0.072 0.000 0.898 110 L HN 0.203 nan 8.230 nan 0.000 0.433 111 V N -2.535 117.226 119.914 -0.256 0.000 2.407 111 V HA -0.280 3.845 4.120 0.008 0.000 0.248 111 V C 2.205 178.036 176.094 -0.438 0.000 1.055 111 V CA 1.860 63.898 62.300 -0.437 0.000 1.049 111 V CB -1.226 30.409 31.823 -0.312 0.000 0.662 111 V HN 0.640 nan 8.190 nan 0.000 0.455 112 Q N 1.147 120.799 119.800 -0.248 0.000 2.119 112 Q HA -0.010 4.335 4.340 0.008 0.000 0.201 112 Q C 2.407 178.299 176.000 -0.180 0.000 0.972 112 Q CA 1.617 57.314 55.803 -0.177 0.000 0.847 112 Q CB -0.575 28.103 28.738 -0.101 0.000 0.903 112 Q HN 0.771 nan 8.270 nan 0.000 0.433 113 G N 0.748 109.438 108.800 -0.184 0.000 2.408 113 G HA2 -0.192 3.773 3.960 0.008 0.000 0.217 113 G HA3 -0.192 3.773 3.960 0.008 0.000 0.217 113 G C 1.474 176.250 174.900 -0.206 0.000 1.150 113 G CA 0.792 45.795 45.100 -0.161 0.000 0.776 113 G HN 0.403 nan 8.290 nan 0.000 0.542 114 A N 1.009 123.634 122.820 -0.325 0.000 1.898 114 A HA 0.039 4.364 4.320 0.008 0.000 0.216 114 A C 2.135 179.567 177.584 -0.254 0.000 1.181 114 A CA 1.758 53.576 52.037 -0.365 0.000 0.620 114 A CB -0.350 18.186 19.000 -0.774 0.000 0.819 114 A HN 0.432 nan 8.150 nan 0.000 0.442 115 E N -0.612 119.378 120.200 -0.350 0.000 2.118 115 E HA -0.223 4.132 4.350 0.008 0.000 0.195 115 E C 2.289 178.892 176.600 0.005 0.000 0.992 115 E CA 1.121 57.498 56.400 -0.038 0.000 0.804 115 E CB -0.221 29.453 29.700 -0.045 0.000 0.741 115 E HN 0.557 nan 8.360 nan 0.000 0.458 116 R N 1.001 121.472 120.500 -0.048 0.000 2.081 116 R HA -0.136 4.209 4.340 0.008 0.000 0.235 116 R C 2.332 178.626 176.300 -0.010 0.000 1.131 116 R CA 1.067 57.158 56.100 -0.013 0.000 0.960 116 R CB -0.210 30.080 30.300 -0.016 0.000 0.856 116 R HN 0.187 nan 8.270 nan 0.000 0.436 117 L N 0.552 121.735 121.223 -0.066 0.000 2.141 117 L HA -0.162 4.183 4.340 0.008 0.000 0.209 117 L C 2.639 179.526 176.870 0.028 0.000 1.094 117 L CA 1.225 56.025 54.840 -0.067 0.000 0.763 117 L CB -0.396 41.596 42.059 -0.111 0.000 0.908 117 L HN 0.305 nan 8.230 nan 0.000 0.437 118 Q N -0.464 119.383 119.800 0.078 0.000 2.181 118 Q HA -0.104 4.241 4.340 0.008 0.000 0.205 118 Q C 0.537 176.582 176.000 0.075 0.000 0.980 118 Q CA 0.890 56.758 55.803 0.109 0.000 0.862 118 Q CB -0.265 28.578 28.738 0.175 0.000 0.905 118 Q HN 0.440 nan 8.270 nan 0.000 0.429 119 T N 1.001 115.595 114.554 0.065 0.000 2.946 119 T HA 0.024 4.379 4.350 0.008 0.000 0.311 119 T C 0.600 175.332 174.700 0.054 0.000 1.063 119 T CA 0.314 62.448 62.100 0.056 0.000 1.139 119 T CB 0.648 69.547 68.868 0.052 0.000 0.994 119 T HN 0.244 nan 8.240 nan 0.000 0.547 120 S N 1.529 117.257 115.700 0.046 0.000 2.499 120 S HA 0.444 4.919 4.470 0.008 0.000 0.238 120 S C 0.546 175.169 174.600 0.037 0.000 1.205 120 S CA -0.145 58.081 58.200 0.043 0.000 1.203 120 S CB -0.631 62.592 63.200 0.038 0.000 0.954 120 S HN 1.193 nan 8.310 nan 0.000 0.484 121 S N 0.000 115.723 115.700 0.039 0.000 2.498 121 S HA 0.000 4.475 4.470 0.008 0.000 0.327 121 S CA 0.000 58.219 58.200 0.031 0.000 1.107 121 S CB 0.000 63.218 63.200 0.029 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517