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_D DATA FIRST_RESID 0 DATA SEQUENCE MGYSFEQAIT QLFQQLSLSI PDTIEPVIGV KVGEFACHIT EHPVGQILMF DATA SEQUENCE TLPSLDNNDE KETLLSHNIF SQDILKPILS WDEVGGHPVL WNRQPLNSLD DATA SEQUENCE NNSLYTQLEM LVQGAERLQT S 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 0.000 176.315 176.300 0.024 0.000 1.140 0 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 0 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 1 G N -0.869 108.000 108.800 0.115 0.000 2.350 1 G HA2 0.200 4.160 3.960 -0.000 0.000 0.276 1 G HA3 0.200 4.160 3.960 -0.000 0.000 0.276 1 G C -1.029 174.013 174.900 0.237 0.000 1.313 1 G CA -0.012 45.180 45.100 0.154 0.000 0.903 1 G HN 1.031 nan 8.290 nan 0.000 0.490 2 Y N 1.159 121.499 120.300 0.067 0.000 2.181 2 Y HA -0.030 4.520 4.550 -0.000 0.000 0.288 2 Y C 3.186 179.118 175.900 0.055 0.000 1.146 2 Y CA 2.823 60.953 58.100 0.050 0.000 1.164 2 Y CB -0.436 38.041 38.460 0.028 0.000 0.982 2 Y HN 0.364 nan 8.280 nan 0.000 0.515 3 S N -0.023 115.720 115.700 0.072 0.000 2.359 3 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 3 S C 1.831 176.429 174.600 -0.002 0.000 1.035 3 S CA 1.513 59.702 58.200 -0.019 0.000 1.018 3 S CB -0.889 62.346 63.200 0.059 0.000 0.876 3 S HN 0.572 nan 8.310 nan 0.000 0.448 4 F N 2.255 122.171 119.950 -0.057 0.000 2.102 4 F HA -0.106 4.421 4.527 0.000 0.000 0.298 4 F C 2.150 177.887 175.800 -0.104 0.000 1.105 4 F CA 1.606 59.571 58.000 -0.057 0.000 1.239 4 F CB -0.557 38.430 39.000 -0.022 0.000 0.991 4 F HN 0.171 nan 8.300 nan 0.000 0.474 5 E N -0.297 119.861 120.200 -0.070 0.000 2.070 5 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 5 E C 2.237 178.640 176.600 -0.328 0.000 1.004 5 E CA 1.650 57.929 56.400 -0.201 0.000 0.805 5 E CB -0.211 29.486 29.700 -0.005 0.000 0.744 5 E HN 0.463 nan 8.360 nan 0.000 0.451 6 Q N -0.253 119.320 119.800 -0.378 0.000 2.079 6 Q HA -0.098 4.241 4.340 -0.000 0.000 0.200 6 Q C 2.248 178.079 176.000 -0.281 0.000 0.974 6 Q CA 1.345 56.924 55.803 -0.374 0.000 0.840 6 Q CB -0.307 28.140 28.738 -0.485 0.000 0.898 6 Q HN 0.284 nan 8.270 nan 0.000 0.430 7 A N 1.141 123.797 122.820 -0.274 0.000 1.902 7 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 7 A C 2.076 179.488 177.584 -0.287 0.000 1.181 7 A CA 1.076 52.980 52.037 -0.222 0.000 0.623 7 A CB -0.436 18.465 19.000 -0.166 0.000 0.818 7 A HN 0.226 nan 8.150 nan 0.000 0.443 8 I N 0.180 120.449 120.570 -0.502 0.000 2.179 8 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 8 I C 2.559 178.387 176.117 -0.481 0.000 1.088 8 I CA 2.044 62.988 61.300 -0.594 0.000 1.357 8 I CB -1.932 35.523 38.000 -0.910 0.000 1.051 8 I HN 0.257 nan 8.210 nan 0.000 0.409 9 T N 0.560 114.874 114.554 -0.401 0.000 2.684 9 T HA -0.286 4.064 4.350 -0.000 0.000 0.267 9 T C 1.850 176.496 174.700 -0.089 0.000 1.036 9 T CA 1.884 63.840 62.100 -0.240 0.000 1.148 9 T CB -0.309 68.449 68.868 -0.183 0.000 0.863 9 T HN 0.421 nan 8.240 nan 0.000 0.436 10 Q N 0.238 119.980 119.800 -0.096 0.000 2.061 10 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 10 Q C 2.374 178.396 176.000 0.037 0.000 0.984 10 Q CA 1.379 57.163 55.803 -0.032 0.000 0.846 10 Q CB -0.325 28.383 28.738 -0.050 0.000 0.902 10 Q HN 0.429 nan 8.270 nan 0.000 0.421 11 L N 0.195 121.446 121.223 0.047 0.000 1.989 11 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 11 L C 2.057 179.092 176.870 0.274 0.000 1.071 11 L CA 1.812 56.745 54.840 0.155 0.000 0.749 11 L CB -0.810 41.334 42.059 0.142 0.000 0.890 11 L HN 0.244 nan 8.230 nan 0.000 0.431 12 F N 0.271 120.200 119.950 -0.035 0.000 2.161 12 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 12 F C 2.627 178.422 175.800 -0.008 0.000 1.089 12 F CA 1.523 59.509 58.000 -0.025 0.000 1.282 12 F CB -1.061 37.914 39.000 -0.042 0.000 1.010 12 F HN 0.309 nan 8.300 nan 0.000 0.485 13 Q N -0.372 119.534 119.800 0.178 0.000 2.084 13 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 13 Q C 1.971 178.010 176.000 0.064 0.000 0.978 13 Q CA 1.564 57.420 55.803 0.089 0.000 0.844 13 Q CB -0.447 28.322 28.738 0.051 0.000 0.898 13 Q HN 0.543 nan 8.270 nan 0.000 0.426 14 Q N 0.000 119.849 119.800 0.082 0.000 2.436 14 Q HA -0.007 4.333 4.340 -0.000 0.000 0.209 14 Q C 1.323 177.391 176.000 0.114 0.000 0.965 14 Q CA 0.574 56.418 55.803 0.068 0.000 0.910 14 Q CB 0.255 29.040 28.738 0.078 0.000 0.980 14 Q HN 0.370 nan 8.270 nan 0.000 0.491 15 L N -0.669 120.612 121.223 0.096 0.000 2.728 15 L HA 0.186 4.526 4.340 -0.000 0.000 0.238 15 L C 0.124 176.980 176.870 -0.023 0.000 1.143 15 L CA -0.232 54.633 54.840 0.043 0.000 0.937 15 L CB 0.513 42.549 42.059 -0.039 0.000 1.225 15 L HN -0.027 nan 8.230 nan 0.000 0.507 16 S N 0.892 116.589 115.700 -0.005 0.000 3.698 16 S HA -0.149 4.321 4.470 -0.000 0.000 0.338 16 S C 0.112 174.679 174.600 -0.054 0.000 1.089 16 S CA 0.500 58.689 58.200 -0.018 0.000 0.991 16 S CB -1.674 61.515 63.200 -0.017 0.000 0.909 16 S HN 0.289 nan 8.310 nan 0.000 0.485 17 L N 1.879 123.050 121.223 -0.088 0.000 2.309 17 L HA 0.487 4.827 4.340 -0.000 0.000 0.282 17 L C 0.959 177.831 176.870 0.002 0.000 1.036 17 L CA -0.611 54.133 54.840 -0.160 0.000 0.806 17 L CB 1.589 43.312 42.059 -0.561 0.000 1.220 17 L HN 0.401 nan 8.230 nan 0.000 0.429 18 S N 2.743 118.454 115.700 0.019 0.000 2.560 18 S HA 0.304 4.774 4.470 -0.000 0.000 0.284 18 S C -0.157 174.557 174.600 0.189 0.000 1.327 18 S CA -0.583 57.664 58.200 0.079 0.000 1.055 18 S CB 0.358 63.588 63.200 0.049 0.000 0.868 18 S HN 0.412 nan 8.310 nan 0.000 0.506 19 I N 3.579 124.242 120.570 0.155 0.000 2.379 19 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 19 I C -1.905 174.268 176.117 0.093 0.000 1.063 19 I CA -1.987 59.399 61.300 0.144 0.000 1.351 19 I CB 0.095 38.132 38.000 0.061 0.000 1.410 19 I HN 0.487 nan 8.210 nan 0.000 0.505 20 P HA 0.023 nan 4.420 nan 0.000 0.268 20 P C 0.210 177.528 177.300 0.031 0.000 1.208 20 P CA -0.188 62.952 63.100 0.067 0.000 0.777 20 P CB 0.663 32.405 31.700 0.070 0.000 0.875 21 D N -0.428 119.991 120.400 0.033 0.000 2.224 21 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 21 D C 0.110 176.423 176.300 0.022 0.000 0.965 21 D CA 1.455 55.470 54.000 0.025 0.000 0.852 21 D CB 0.124 40.939 40.800 0.025 0.000 0.947 21 D HN 0.333 nan 8.370 nan 0.000 0.494 22 T N 0.850 115.419 114.554 0.024 0.000 2.841 22 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 22 T C 0.110 174.823 174.700 0.022 0.000 0.991 22 T CA -0.501 61.614 62.100 0.026 0.000 0.966 22 T CB 2.076 70.963 68.868 0.031 0.000 0.962 22 T HN -0.143 nan 8.240 nan 0.000 0.438 23 I N 4.158 124.739 120.570 0.019 0.000 2.291 23 I HA 0.222 4.391 4.170 -0.000 0.000 0.290 23 I C 1.002 177.173 176.117 0.090 0.000 1.050 23 I CA -0.708 60.599 61.300 0.012 0.000 1.245 23 I CB 0.686 38.661 38.000 -0.042 0.000 1.405 23 I HN 0.694 nan 8.210 nan 0.000 0.478 24 E N 7.475 127.732 120.200 0.095 0.000 2.392 24 E HA 0.172 4.522 4.350 -0.000 0.000 0.259 24 E C -2.102 174.599 176.600 0.169 0.000 1.108 24 E CA -1.500 54.962 56.400 0.104 0.000 0.916 24 E CB 0.500 30.249 29.700 0.082 0.000 0.989 24 E HN 0.305 nan 8.360 nan 0.000 0.432 25 P HA -0.102 nan 4.420 nan 0.000 0.218 25 P C -0.276 176.987 177.300 -0.061 0.000 1.148 25 P CA 0.835 63.897 63.100 -0.064 0.000 0.822 25 P CB 0.236 31.879 31.700 -0.095 0.000 0.784 26 V N 1.259 121.206 119.914 0.055 0.000 2.305 26 V HA 0.181 4.301 4.120 -0.000 0.000 0.275 26 V C 0.022 176.214 176.094 0.164 0.000 1.020 26 V CA -0.801 61.555 62.300 0.094 0.000 0.811 26 V CB 1.126 32.974 31.823 0.042 0.000 1.031 26 V HN -0.077 nan 8.190 nan 0.000 0.439 27 I N 3.752 124.461 120.570 0.232 0.000 2.441 27 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 27 I C 1.044 177.250 176.117 0.148 0.000 1.049 27 I CA 0.509 61.924 61.300 0.192 0.000 1.381 27 I CB 1.365 39.463 38.000 0.163 0.000 1.409 27 I HN 0.635 nan 8.210 nan 0.000 0.523 28 G N 5.868 114.748 108.800 0.133 0.000 2.335 28 G HA2 0.554 4.514 3.960 -0.000 0.000 0.316 28 G HA3 0.554 4.514 3.960 -0.000 0.000 0.316 28 G C -0.957 173.925 174.900 -0.030 0.000 1.129 28 G CA -0.247 44.860 45.100 0.011 0.000 0.899 28 G HN 0.363 nan 8.290 nan 0.000 0.448 29 V N 2.479 122.309 119.914 -0.140 0.000 2.482 29 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 29 V C -0.295 175.706 176.094 -0.156 0.000 1.026 29 V CA -1.110 61.113 62.300 -0.128 0.000 0.856 29 V CB 1.731 33.496 31.823 -0.097 0.000 1.001 29 V HN 0.736 nan 8.190 nan 0.000 0.424 30 K N 4.243 124.567 120.400 -0.127 0.000 2.267 30 K HA 0.521 4.841 4.320 -0.000 0.000 0.282 30 K C -0.937 175.620 176.600 -0.071 0.000 1.078 30 K CA -0.122 56.108 56.287 -0.095 0.000 0.903 30 K CB 1.078 33.528 32.500 -0.083 0.000 1.111 30 K HN 0.444 nan 8.250 nan 0.000 0.475 31 V N 5.676 125.576 119.914 -0.023 0.000 2.275 31 V HA 0.513 4.633 4.120 -0.000 0.000 0.272 31 V C 0.976 177.120 176.094 0.084 0.000 1.028 31 V CA 0.267 62.569 62.300 0.003 0.000 0.810 31 V CB -0.104 31.711 31.823 -0.013 0.000 1.043 31 V HN 1.062 nan 8.190 nan 0.000 0.453 32 G N 5.099 113.911 108.800 0.019 0.000 2.536 32 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.277 32 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.277 32 G C 0.467 175.310 174.900 -0.094 0.000 1.155 32 G CA 0.507 45.608 45.100 0.002 0.000 0.960 32 G HN 0.594 nan 8.290 nan 0.000 0.544 33 E N 0.294 120.336 120.200 -0.265 0.000 2.476 33 E HA 0.343 4.693 4.350 -0.000 0.000 0.196 33 E C -0.412 175.836 176.600 -0.587 0.000 1.029 33 E CA -0.176 55.956 56.400 -0.446 0.000 0.896 33 E CB 0.264 29.638 29.700 -0.542 0.000 1.012 33 E HN 0.281 nan 8.360 nan 0.000 0.475 34 F N 1.166 121.082 119.950 -0.056 0.000 2.388 34 F HA 0.423 4.950 4.527 -0.000 0.000 0.358 34 F C 0.357 176.095 175.800 -0.104 0.000 1.122 34 F CA -1.176 56.785 58.000 -0.065 0.000 1.056 34 F CB 1.190 40.153 39.000 -0.062 0.000 1.155 34 F HN -0.179 nan 8.300 nan 0.000 0.461 35 A N 3.453 126.288 122.820 0.024 0.000 2.347 35 A HA 0.554 4.874 4.320 -0.000 0.000 0.287 35 A C -0.539 176.904 177.584 -0.235 0.000 1.199 35 A CA -0.384 51.585 52.037 -0.112 0.000 0.851 35 A CB -0.385 18.569 19.000 -0.076 0.000 1.118 35 A HN 0.883 nan 8.150 nan 0.000 0.525 36 C N 1.764 120.846 119.300 -0.362 0.000 2.454 36 C HA 0.739 5.199 4.460 -0.000 0.000 0.336 36 C C -0.012 174.518 174.990 -0.767 0.000 1.189 36 C CA -0.518 58.245 59.018 -0.424 0.000 1.877 36 C CB 0.766 28.383 27.740 -0.205 0.000 2.348 36 C HN 0.964 nan 8.230 nan 0.000 0.508 37 H N 0.503 119.324 119.070 -0.415 0.000 2.538 37 H HA 0.722 5.278 4.556 0.000 0.000 0.353 37 H C -0.824 174.252 175.328 -0.421 0.000 1.109 37 H CA -0.311 55.419 56.048 -0.531 0.000 1.192 37 H CB 1.087 30.231 29.762 -1.030 0.000 1.555 37 H HN 0.472 nan 8.280 nan 0.000 0.518 38 I N 2.074 122.618 120.570 -0.042 0.000 2.466 38 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 38 I C -0.160 176.108 176.117 0.252 0.000 1.026 38 I CA -0.331 61.031 61.300 0.103 0.000 1.078 38 I CB 2.154 40.235 38.000 0.135 0.000 1.249 38 I HN 0.520 nan 8.210 nan 0.000 0.429 39 T N 3.673 118.370 114.554 0.238 0.000 2.792 39 T HA 0.256 4.606 4.350 -0.000 0.000 0.303 39 T C -1.630 173.077 174.700 0.010 0.000 1.310 39 T CA -0.586 61.543 62.100 0.048 0.000 1.007 39 T CB 1.938 70.806 68.868 -0.000 0.000 1.335 39 T HN 0.690 nan 8.240 nan 0.000 0.504 40 E N 1.859 121.868 120.200 -0.318 0.000 2.046 40 E HA 0.441 4.791 4.350 -0.000 0.000 0.279 40 E C -1.428 175.178 176.600 0.011 0.000 0.989 40 E CA -0.436 55.894 56.400 -0.116 0.000 0.798 40 E CB 0.278 29.841 29.700 -0.228 0.000 1.086 40 E HN 0.637 nan 8.360 nan 0.000 0.399 41 H N 5.125 124.169 119.070 -0.044 0.000 3.188 41 H HA 0.274 4.830 4.556 -0.000 0.000 0.325 41 H C -2.767 172.542 175.328 -0.031 0.000 1.033 41 H CA -1.286 54.733 56.048 -0.049 0.000 1.443 41 H CB 1.232 30.962 29.762 -0.055 0.000 1.968 41 H HN 0.401 nan 8.280 nan 0.000 0.449 42 P HA 0.130 nan 4.420 nan 0.000 0.297 42 P C -0.384 176.861 177.300 -0.092 0.000 1.303 42 P CA -0.578 62.332 63.100 -0.316 0.000 0.753 42 P CB 1.036 32.558 31.700 -0.295 0.000 1.281 43 V N -0.381 119.501 119.914 -0.053 0.000 2.720 43 V HA 0.213 4.333 4.120 -0.000 0.000 0.307 43 V C 1.836 177.926 176.094 -0.007 0.000 1.071 43 V CA 1.814 64.104 62.300 -0.017 0.000 1.199 43 V CB -0.768 31.049 31.823 -0.009 0.000 0.900 43 V HN 1.104 nan 8.190 nan 0.000 0.494 44 G N 3.062 111.873 108.800 0.018 0.000 2.179 44 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 44 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 44 G C 0.037 174.960 174.900 0.039 0.000 0.977 44 G CA 0.058 45.176 45.100 0.029 0.000 0.641 44 G HN 0.638 nan 8.290 nan 0.000 0.533 45 Q N -0.090 119.734 119.800 0.040 0.000 2.356 45 Q HA 0.585 4.925 4.340 -0.000 0.000 0.270 45 Q C -0.382 175.678 176.000 0.100 0.000 1.058 45 Q CA -0.736 55.103 55.803 0.061 0.000 0.802 45 Q CB 2.135 30.895 28.738 0.036 0.000 1.303 45 Q HN 0.251 nan 8.270 nan 0.000 0.444 46 I N 3.436 124.083 120.570 0.129 0.000 2.304 46 I HA 0.256 4.425 4.170 -0.000 0.000 0.291 46 I C -0.149 176.079 176.117 0.185 0.000 1.018 46 I CA -0.693 60.712 61.300 0.174 0.000 1.260 46 I CB 0.835 38.936 38.000 0.168 0.000 1.390 46 I HN 0.447 nan 8.210 nan 0.000 0.475 47 L N 8.438 129.787 121.223 0.211 0.000 2.317 47 L HA 0.624 4.964 4.340 -0.000 0.000 0.281 47 L C -0.716 176.317 176.870 0.271 0.000 1.024 47 L CA -0.040 54.958 54.840 0.264 0.000 0.810 47 L CB 1.342 43.560 42.059 0.265 0.000 1.240 47 L HN 0.492 nan 8.230 nan 0.000 0.427 48 M N 5.956 125.735 119.600 0.299 0.000 2.457 48 M HA 0.574 5.054 4.480 -0.000 0.000 0.300 48 M C -1.423 175.078 176.300 0.335 0.000 1.141 48 M CA -0.513 54.900 55.300 0.187 0.000 0.901 48 M CB 2.114 34.776 32.600 0.105 0.000 1.687 48 M HN 0.635 nan 8.290 nan 0.000 0.449 49 F N -0.791 119.268 119.950 0.182 0.000 2.686 49 F HA 0.921 5.448 4.527 0.000 0.000 0.311 49 F C -1.030 174.867 175.800 0.161 0.000 1.128 49 F CA -0.779 57.337 58.000 0.193 0.000 0.946 49 F CB 1.765 40.883 39.000 0.197 0.000 1.336 49 F HN 0.515 nan 8.300 nan 0.000 0.457 50 T N 1.342 116.133 114.554 0.395 0.000 2.853 50 T HA 0.619 4.969 4.350 -0.000 0.000 0.311 50 T C -2.216 172.633 174.700 0.247 0.000 1.307 50 T CA -0.564 61.691 62.100 0.259 0.000 1.019 50 T CB 1.370 70.308 68.868 0.117 0.000 1.264 50 T HN 0.678 nan 8.240 nan 0.000 0.497 51 L N 5.395 126.724 121.223 0.176 0.000 2.259 51 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 51 L C -1.731 175.210 176.870 0.118 0.000 1.051 51 L CA -1.803 53.089 54.840 0.087 0.000 0.824 51 L CB 0.699 42.742 42.059 -0.026 0.000 1.206 51 L HN 0.494 nan 8.230 nan 0.000 0.429 52 P HA 0.273 nan 4.420 nan 0.000 0.278 52 P C -0.796 176.579 177.300 0.124 0.000 1.258 52 P CA -0.583 62.598 63.100 0.134 0.000 0.811 52 P CB 1.220 32.968 31.700 0.079 0.000 1.063 53 S N 0.979 116.762 115.700 0.139 0.000 2.410 53 S HA 0.366 4.836 4.470 -0.000 0.000 0.304 53 S C 0.314 174.975 174.600 0.102 0.000 1.095 53 S CA -0.554 57.713 58.200 0.112 0.000 1.089 53 S CB -0.213 63.046 63.200 0.098 0.000 0.968 53 S HN 0.259 nan 8.310 nan 0.000 0.480 54 L N 2.572 123.863 121.223 0.112 0.000 2.343 54 L HA 0.437 4.777 4.340 -0.000 0.000 0.275 54 L C 0.481 177.407 176.870 0.092 0.000 1.056 54 L CA -0.793 54.111 54.840 0.107 0.000 0.804 54 L CB 0.756 42.908 42.059 0.154 0.000 1.203 54 L HN 0.505 nan 8.230 nan 0.000 0.440 55 D N 1.885 122.332 120.400 0.078 0.000 2.295 55 D HA 0.030 4.670 4.640 -0.000 0.000 0.248 55 D C 0.517 176.855 176.300 0.065 0.000 1.154 55 D CA -0.216 53.824 54.000 0.067 0.000 0.857 55 D CB 1.053 41.891 40.800 0.062 0.000 1.117 55 D HN 0.449 nan 8.370 nan 0.000 0.468 56 N N 3.280 122.013 118.700 0.055 0.000 2.381 56 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 56 N C 0.773 176.304 175.510 0.034 0.000 1.025 56 N CA 0.537 53.614 53.050 0.044 0.000 0.888 56 N CB -0.056 38.454 38.487 0.038 0.000 0.965 56 N HN 0.579 nan 8.380 nan 0.000 0.438 57 N N 0.495 119.216 118.700 0.035 0.000 2.521 57 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 57 N C -0.617 174.912 175.510 0.032 0.000 1.146 57 N CA 0.160 53.227 53.050 0.028 0.000 0.893 57 N CB 0.259 38.762 38.487 0.027 0.000 0.975 57 N HN 0.118 nan 8.380 nan 0.000 0.451 58 D N 1.512 121.938 120.400 0.044 0.000 2.277 58 D HA 0.149 4.789 4.640 -0.000 0.000 0.249 58 D C 0.146 176.469 176.300 0.039 0.000 1.134 58 D CA 0.238 54.269 54.000 0.052 0.000 0.863 58 D CB 1.215 42.066 40.800 0.085 0.000 1.143 58 D HN 0.145 nan 8.370 nan 0.000 0.458 59 E N 0.930 121.146 120.200 0.027 0.000 2.359 59 E HA 0.105 4.455 4.350 -0.000 0.000 0.255 59 E C 1.445 178.055 176.600 0.018 0.000 1.191 59 E CA -0.690 55.718 56.400 0.013 0.000 0.952 59 E CB 1.253 30.955 29.700 0.003 0.000 1.152 59 E HN 0.320 nan 8.360 nan 0.000 0.496 60 K N 0.687 121.090 120.400 0.005 0.000 2.020 60 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 60 K C 1.569 178.176 176.600 0.012 0.000 1.050 60 K CA 1.713 58.004 56.287 0.007 0.000 0.929 60 K CB -0.207 32.289 32.500 -0.006 0.000 0.714 60 K HN 0.227 nan 8.250 nan 0.000 0.443 61 E N 0.831 121.030 120.200 -0.001 0.000 2.097 61 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 61 E C 2.179 178.766 176.600 -0.023 0.000 1.000 61 E CA 2.134 58.526 56.400 -0.013 0.000 0.804 61 E CB -0.716 28.972 29.700 -0.020 0.000 0.740 61 E HN 0.428 nan 8.360 nan 0.000 0.454 62 T N 0.688 115.234 114.554 -0.014 0.000 2.746 62 T HA -0.079 4.270 4.350 -0.000 0.000 0.267 62 T C 1.851 176.557 174.700 0.010 0.000 1.039 62 T CA 0.938 63.020 62.100 -0.030 0.000 1.142 62 T CB -0.215 68.658 68.868 0.008 0.000 0.866 62 T HN 0.064 nan 8.240 nan 0.000 0.444 63 L N 0.271 121.557 121.223 0.105 0.000 2.072 63 L HA 0.044 4.383 4.340 -0.000 0.000 0.205 63 L C 2.425 179.407 176.870 0.187 0.000 1.079 63 L CA 0.981 55.960 54.840 0.232 0.000 0.752 63 L CB -0.517 41.633 42.059 0.152 0.000 0.906 63 L HN 0.241 nan 8.230 nan 0.000 0.436 64 L N -1.034 120.236 121.223 0.079 0.000 2.201 64 L HA -0.145 4.194 4.340 -0.000 0.000 0.212 64 L C 2.642 179.513 176.870 0.003 0.000 1.105 64 L CA 0.628 55.497 54.840 0.049 0.000 0.775 64 L CB -0.417 41.657 42.059 0.025 0.000 0.913 64 L HN 0.180 nan 8.230 nan 0.000 0.440 65 S N -1.332 114.331 115.700 -0.063 0.000 2.419 65 S HA -0.178 4.291 4.470 -0.000 0.000 0.235 65 S C 1.789 176.286 174.600 -0.173 0.000 1.019 65 S CA 0.841 58.951 58.200 -0.149 0.000 0.982 65 S CB -0.401 62.668 63.200 -0.218 0.000 0.789 65 S HN 0.477 nan 8.310 nan 0.000 0.490 66 H N 1.303 120.348 119.070 -0.041 0.000 2.491 66 H HA 0.099 4.655 4.556 -0.000 0.000 0.290 66 H C 1.114 176.402 175.328 -0.067 0.000 1.050 66 H CA 0.866 56.885 56.048 -0.049 0.000 1.309 66 H CB -0.113 29.630 29.762 -0.032 0.000 1.392 66 H HN 0.325 nan 8.280 nan 0.000 0.554 67 N N 0.793 119.519 118.700 0.043 0.000 2.322 67 N HA -0.004 4.735 4.740 -0.000 0.000 0.194 67 N C 0.515 176.000 175.510 -0.042 0.000 1.126 67 N CA -0.097 52.950 53.050 -0.006 0.000 0.845 67 N CB 0.178 38.672 38.487 0.012 0.000 0.976 67 N HN 0.201 nan 8.380 nan 0.000 0.475 68 I N 2.248 122.756 120.570 -0.104 0.000 2.648 68 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 68 I C 0.231 176.220 176.117 -0.213 0.000 1.153 68 I CA -0.868 60.290 61.300 -0.236 0.000 1.426 68 I CB -0.012 37.787 38.000 -0.336 0.000 1.381 68 I HN -0.010 nan 8.210 nan 0.000 0.571 69 F N 5.697 125.635 119.950 -0.020 0.000 2.539 69 F HA 0.544 5.071 4.527 -0.000 0.000 0.340 69 F C 0.591 176.380 175.800 -0.020 0.000 1.185 69 F CA 0.010 57.997 58.000 -0.022 0.000 1.333 69 F CB -0.389 38.602 39.000 -0.014 0.000 1.152 69 F HN 0.588 nan 8.300 nan 0.000 0.602 70 S N 0.457 116.303 115.700 0.243 0.000 2.903 70 S HA 0.276 4.746 4.470 -0.000 0.000 0.314 70 S C 0.219 174.910 174.600 0.152 0.000 1.177 70 S CA -0.274 58.016 58.200 0.150 0.000 0.859 70 S CB 1.189 64.416 63.200 0.045 0.000 1.265 70 S HN 0.885 nan 8.310 nan 0.000 0.584 71 Q N -0.162 119.692 119.800 0.090 0.000 2.451 71 Q HA 0.164 4.504 4.340 -0.000 0.000 0.206 71 Q C -0.501 175.525 176.000 0.044 0.000 0.947 71 Q CA 0.639 56.480 55.803 0.064 0.000 0.937 71 Q CB -0.251 28.515 28.738 0.046 0.000 1.025 71 Q HN 0.577 nan 8.270 nan 0.000 0.511 72 D N 1.570 121.994 120.400 0.040 0.000 2.392 72 D HA 0.126 4.766 4.640 -0.000 0.000 0.228 72 D C 0.942 177.256 176.300 0.025 0.000 1.074 72 D CA -0.680 53.336 54.000 0.027 0.000 0.838 72 D CB 1.143 41.953 40.800 0.017 0.000 1.067 72 D HN 0.369 nan 8.370 nan 0.000 0.511 73 I N 0.877 121.462 120.570 0.024 0.000 3.083 73 I HA -0.030 4.140 4.170 -0.000 0.000 0.273 73 I C 0.897 177.021 176.117 0.012 0.000 1.297 73 I CA 0.573 61.886 61.300 0.022 0.000 1.452 73 I CB -0.011 38.005 38.000 0.027 0.000 1.078 73 I HN 0.249 nan 8.210 nan 0.000 0.484 74 L N 1.089 122.317 121.223 0.008 0.000 2.607 74 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 74 L C 1.043 177.896 176.870 -0.029 0.000 1.123 74 L CA -0.069 54.772 54.840 0.001 0.000 0.890 74 L CB -0.318 41.749 42.059 0.013 0.000 1.103 74 L HN 0.184 nan 8.230 nan 0.000 0.468 75 K N 3.257 123.636 120.400 -0.036 0.000 2.447 75 K HA 0.104 4.424 4.320 -0.000 0.000 0.281 75 K C -2.086 174.444 176.600 -0.117 0.000 1.031 75 K CA -1.402 54.851 56.287 -0.057 0.000 1.019 75 K CB 0.702 33.180 32.500 -0.036 0.000 0.918 75 K HN -0.126 nan 8.250 nan 0.000 0.476 76 P HA 0.076 nan 4.420 nan 0.000 0.274 76 P C -0.553 176.563 177.300 -0.307 0.000 1.231 76 P CA -0.260 62.708 63.100 -0.220 0.000 0.790 76 P CB 0.695 32.307 31.700 -0.146 0.000 0.951 77 I N 2.595 122.818 120.570 -0.579 0.000 2.359 77 I HA 0.246 4.416 4.170 -0.000 0.000 0.294 77 I C 0.417 176.325 176.117 -0.348 0.000 0.987 77 I CA -1.023 59.938 61.300 -0.563 0.000 1.225 77 I CB 1.079 38.467 38.000 -1.020 0.000 1.366 77 I HN 0.274 nan 8.210 nan 0.000 0.466 78 L N 7.371 128.529 121.223 -0.108 0.000 2.275 78 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 78 L C 0.270 177.222 176.870 0.136 0.000 1.046 78 L CA 0.542 55.396 54.840 0.024 0.000 0.805 78 L CB 0.872 42.949 42.059 0.030 0.000 1.193 78 L HN 0.823 nan 8.230 nan 0.000 0.426 79 S N 4.148 119.987 115.700 0.231 0.000 2.840 79 S HA 0.648 5.117 4.470 -0.000 0.000 0.307 79 S C -1.391 173.403 174.600 0.324 0.000 1.180 79 S CA -0.822 57.559 58.200 0.301 0.000 0.846 79 S CB 1.362 64.803 63.200 0.401 0.000 1.233 79 S HN 0.752 nan 8.310 nan 0.000 0.548 80 W N 1.445 122.812 121.300 0.111 0.000 2.998 80 W HA 0.450 5.110 4.660 -0.001 0.000 0.335 80 W C -2.159 174.393 176.519 0.054 0.000 1.110 80 W CA -0.397 56.996 57.345 0.081 0.000 1.230 80 W CB 2.068 31.566 29.460 0.063 0.000 1.405 80 W HN 0.915 nan 8.180 nan 0.000 0.493 81 D N 3.362 123.591 120.400 -0.285 0.000 2.443 81 D HA 0.112 4.751 4.640 -0.000 0.000 0.221 81 D C 0.974 177.284 176.300 0.017 0.000 1.097 81 D CA 0.168 54.100 54.000 -0.113 0.000 0.865 81 D CB 1.139 41.825 40.800 -0.191 0.000 1.034 81 D HN 0.215 nan 8.370 nan 0.000 0.511 82 E N 2.358 122.703 120.200 0.241 0.000 2.110 82 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 82 E C 1.925 178.609 176.600 0.141 0.000 0.988 82 E CA 0.747 57.316 56.400 0.282 0.000 0.804 82 E CB 0.031 29.847 29.700 0.194 0.000 0.745 82 E HN 0.437 nan 8.360 nan 0.000 0.458 83 V N 0.385 120.338 119.914 0.064 0.000 2.295 83 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 83 V C 2.266 178.372 176.094 0.021 0.000 1.049 83 V CA 2.079 64.396 62.300 0.029 0.000 1.024 83 V CB -0.754 31.068 31.823 -0.002 0.000 0.648 83 V HN 0.339 nan 8.190 nan 0.000 0.447 84 G N -1.400 107.404 108.800 0.007 0.000 2.986 84 G HA2 0.353 4.313 3.960 -0.000 0.000 0.213 84 G HA3 0.353 4.313 3.960 -0.000 0.000 0.213 84 G C 1.101 175.964 174.900 -0.062 0.000 1.156 84 G CA 0.514 45.625 45.100 0.018 0.000 0.763 84 G HN 1.050 nan 8.290 nan 0.000 0.547 85 G N 0.516 109.287 108.800 -0.049 0.000 2.333 85 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.296 85 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.296 85 G C -0.267 174.359 174.900 -0.457 0.000 1.059 85 G CA 0.182 45.259 45.100 -0.039 0.000 1.050 85 G HN 0.637 nan 8.290 nan 0.000 0.508 86 H N -0.539 118.081 119.070 -0.750 0.000 2.930 86 H HA 0.434 4.990 4.556 -0.000 0.000 0.371 86 H C -2.588 171.911 175.328 -1.382 0.000 1.169 86 H CA -1.344 54.191 56.048 -0.856 0.000 1.157 86 H CB 2.839 32.359 29.762 -0.404 0.000 1.789 86 H HN 0.204 nan 8.280 nan 0.000 0.547 87 P HA 0.208 nan 4.420 nan 0.000 0.281 87 P C -0.653 176.539 177.300 -0.179 0.000 1.249 87 P CA -0.519 62.288 63.100 -0.488 0.000 0.810 87 P CB 1.771 33.442 31.700 -0.050 0.000 1.008 88 V N 3.356 123.256 119.914 -0.023 0.000 2.638 88 V HA 0.303 4.423 4.120 -0.000 0.000 0.306 88 V C -0.207 176.017 176.094 0.215 0.000 1.052 88 V CA -0.717 61.628 62.300 0.075 0.000 0.885 88 V CB 1.892 33.720 31.823 0.008 0.000 0.999 88 V HN 0.405 nan 8.190 nan 0.000 0.424 89 L N 6.866 128.220 121.223 0.218 0.000 2.313 89 L HA 0.820 5.160 4.340 -0.000 0.000 0.283 89 L C -0.927 176.124 176.870 0.301 0.000 1.013 89 L CA 0.016 54.954 54.840 0.162 0.000 0.816 89 L CB 1.141 43.233 42.059 0.055 0.000 1.236 89 L HN 0.803 nan 8.230 nan 0.000 0.419 90 W N 4.193 125.548 121.300 0.091 0.000 3.118 90 W HA 0.595 5.255 4.660 0.000 0.000 0.328 90 W C -1.631 174.943 176.519 0.092 0.000 1.239 90 W CA -0.900 56.524 57.345 0.131 0.000 1.176 90 W CB 1.181 30.735 29.460 0.157 0.000 1.433 90 W HN 0.672 nan 8.180 nan 0.000 0.562 91 N N 1.274 120.166 118.700 0.321 0.000 2.525 91 N HA 0.738 5.478 4.740 -0.000 0.000 0.270 91 N C -1.664 174.058 175.510 0.354 0.000 1.321 91 N CA -0.939 52.201 53.050 0.151 0.000 0.797 91 N CB 2.674 41.173 38.487 0.020 0.000 1.529 91 N HN 0.678 nan 8.380 nan 0.000 0.491 92 R N -0.577 120.084 120.500 0.268 0.000 2.643 92 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 92 R C -1.851 174.547 176.300 0.163 0.000 1.037 92 R CA -0.471 55.789 56.100 0.267 0.000 0.894 92 R CB 1.624 32.156 30.300 0.387 0.000 1.238 92 R HN 0.916 nan 8.270 nan 0.000 0.459 93 Q N 2.426 122.305 119.800 0.133 0.000 2.435 93 Q HA 0.554 4.894 4.340 -0.000 0.000 0.282 93 Q C -2.935 173.115 176.000 0.083 0.000 1.020 93 Q CA -2.298 53.562 55.803 0.094 0.000 0.820 93 Q CB 3.031 31.815 28.738 0.077 0.000 1.436 93 Q HN 0.294 nan 8.270 nan 0.000 0.395 94 P HA -0.033 nan 4.420 nan 0.000 0.268 94 P C 0.038 177.372 177.300 0.056 0.000 1.205 94 P CA -0.283 62.849 63.100 0.054 0.000 0.771 94 P CB 0.534 32.258 31.700 0.041 0.000 0.858 95 L N 3.990 125.248 121.223 0.058 0.000 2.179 95 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 95 L C 1.539 178.434 176.870 0.040 0.000 1.096 95 L CA 1.821 56.697 54.840 0.060 0.000 0.779 95 L CB -1.139 40.965 42.059 0.076 0.000 0.922 95 L HN 0.356 nan 8.230 nan 0.000 0.443 96 N N -1.851 116.870 118.700 0.035 0.000 2.461 96 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 96 N C 0.521 176.045 175.510 0.023 0.000 1.134 96 N CA 0.811 53.877 53.050 0.027 0.000 0.878 96 N CB -0.131 38.371 38.487 0.025 0.000 0.972 96 N HN 0.238 nan 8.380 nan 0.000 0.456 97 S N 0.535 116.251 115.700 0.027 0.000 2.204 97 S HA 0.376 4.846 4.470 -0.000 0.000 0.147 97 S C -0.940 173.678 174.600 0.029 0.000 1.711 97 S CA -0.827 57.388 58.200 0.025 0.000 1.274 97 S CB -0.792 62.423 63.200 0.025 0.000 1.257 97 S HN 0.199 nan 8.310 nan 0.000 0.404 98 L N 2.724 123.963 121.223 0.027 0.000 2.290 98 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 98 L C 0.660 177.548 176.870 0.029 0.000 1.078 98 L CA -0.731 54.128 54.840 0.031 0.000 0.815 98 L CB 0.684 42.758 42.059 0.027 0.000 1.162 98 L HN 0.532 nan 8.230 nan 0.000 0.435 99 D N 5.083 125.505 120.400 0.036 0.000 2.520 99 D HA -0.140 4.500 4.640 -0.000 0.000 0.243 99 D C 0.470 176.791 176.300 0.035 0.000 1.160 99 D CA 0.545 54.566 54.000 0.035 0.000 0.877 99 D CB 0.432 41.257 40.800 0.041 0.000 1.150 99 D HN 0.600 nan 8.370 nan 0.000 0.494 100 N N 3.426 122.141 118.700 0.024 0.000 2.725 100 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 100 N C -0.557 174.960 175.510 0.011 0.000 1.103 100 N CA 0.716 53.775 53.050 0.015 0.000 0.707 100 N CB -1.164 37.334 38.487 0.018 0.000 1.043 100 N HN 0.667 nan 8.380 nan 0.000 0.553 101 N N -0.868 117.839 118.700 0.012 0.000 2.699 101 N HA -0.210 4.530 4.740 -0.000 0.000 0.256 101 N C -0.366 175.149 175.510 0.009 0.000 0.993 101 N CA 1.670 54.724 53.050 0.006 0.000 0.759 101 N CB -0.888 37.597 38.487 -0.003 0.000 0.906 101 N HN 0.705 nan 8.380 nan 0.000 0.541 102 S N -1.197 114.519 115.700 0.026 0.000 2.645 102 S HA 0.465 4.934 4.470 -0.000 0.000 0.268 102 S C 0.109 174.748 174.600 0.066 0.000 1.110 102 S CA -0.798 57.428 58.200 0.043 0.000 0.823 102 S CB 0.456 63.691 63.200 0.058 0.000 1.091 102 S HN 0.104 nan 8.310 nan 0.000 0.466 103 L N 2.001 123.270 121.223 0.077 0.000 2.585 103 L HA 0.255 4.595 4.340 -0.000 0.000 0.226 103 L C 1.800 178.725 176.870 0.092 0.000 1.113 103 L CA 0.123 55.005 54.840 0.070 0.000 0.876 103 L CB -0.364 41.719 42.059 0.040 0.000 1.072 103 L HN 0.836 nan 8.230 nan 0.000 0.468 104 Y N 1.678 121.982 120.300 0.006 0.000 2.081 104 Y HA -0.350 4.200 4.550 -0.000 0.000 0.280 104 Y C 2.593 178.493 175.900 -0.001 0.000 1.163 104 Y CA 2.429 60.530 58.100 0.003 0.000 1.135 104 Y CB -0.317 38.142 38.460 -0.000 0.000 0.970 104 Y HN 0.058 nan 8.280 nan 0.000 0.498 105 T N 0.122 114.819 114.554 0.239 0.000 2.788 105 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 105 T C 1.796 176.514 174.700 0.031 0.000 1.044 105 T CA 1.563 63.746 62.100 0.138 0.000 1.139 105 T CB -0.301 68.640 68.868 0.122 0.000 0.867 105 T HN 0.498 nan 8.240 nan 0.000 0.454 106 Q N 0.115 119.932 119.800 0.028 0.000 2.084 106 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 106 Q C 2.287 178.269 176.000 -0.030 0.000 0.978 106 Q CA 1.141 56.952 55.803 0.013 0.000 0.844 106 Q CB -0.226 28.536 28.738 0.040 0.000 0.898 106 Q HN 0.382 nan 8.270 nan 0.000 0.426 107 L N 1.099 122.280 121.223 -0.070 0.000 2.056 107 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 107 L C 2.166 178.935 176.870 -0.168 0.000 1.078 107 L CA 2.227 56.993 54.840 -0.122 0.000 0.749 107 L CB -0.584 41.374 42.059 -0.168 0.000 0.901 107 L HN 0.320 nan 8.230 nan 0.000 0.433 108 E N -1.176 118.897 120.200 -0.213 0.000 2.110 108 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 108 E C 2.069 178.598 176.600 -0.119 0.000 0.988 108 E CA 1.293 57.579 56.400 -0.190 0.000 0.804 108 E CB -0.019 29.580 29.700 -0.167 0.000 0.745 108 E HN 0.409 nan 8.360 nan 0.000 0.458 109 M N 0.243 119.794 119.600 -0.082 0.000 2.229 109 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 109 M C 2.322 178.564 176.300 -0.098 0.000 1.063 109 M CA 0.739 55.998 55.300 -0.069 0.000 1.114 109 M CB -0.677 31.900 32.600 -0.039 0.000 1.387 109 M HN 0.263 nan 8.290 nan 0.000 0.420 110 L N 0.707 121.868 121.223 -0.102 0.000 2.027 110 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 110 L C 2.465 179.210 176.870 -0.208 0.000 1.074 110 L CA 1.493 56.264 54.840 -0.115 0.000 0.745 110 L CB -0.811 41.206 42.059 -0.070 0.000 0.898 110 L HN 0.202 nan 8.230 nan 0.000 0.433 111 V N -2.562 117.204 119.914 -0.248 0.000 2.407 111 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 111 V C 2.220 178.062 176.094 -0.419 0.000 1.055 111 V CA 1.835 63.885 62.300 -0.417 0.000 1.049 111 V CB -1.232 30.417 31.823 -0.291 0.000 0.662 111 V HN 0.640 nan 8.190 nan 0.000 0.455 112 Q N 1.185 120.842 119.800 -0.238 0.000 2.124 112 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 112 Q C 2.419 178.311 176.000 -0.179 0.000 0.977 112 Q CA 1.688 57.388 55.803 -0.172 0.000 0.850 112 Q CB -0.614 28.065 28.738 -0.098 0.000 0.901 112 Q HN 0.768 nan 8.270 nan 0.000 0.429 113 G N 0.816 109.507 108.800 -0.183 0.000 2.422 113 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 113 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 113 G C 1.489 176.262 174.900 -0.213 0.000 1.146 113 G CA 0.833 45.836 45.100 -0.162 0.000 0.769 113 G HN 0.410 nan 8.290 nan 0.000 0.547 114 A N 1.004 123.622 122.820 -0.337 0.000 1.898 114 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 114 A C 2.147 179.556 177.584 -0.291 0.000 1.181 114 A CA 1.802 53.603 52.037 -0.393 0.000 0.620 114 A CB -0.372 18.139 19.000 -0.816 0.000 0.819 114 A HN 0.443 nan 8.150 nan 0.000 0.442 115 E N -0.626 119.346 120.200 -0.380 0.000 2.085 115 E HA -0.226 4.123 4.350 -0.000 0.000 0.194 115 E C 2.297 178.895 176.600 -0.004 0.000 0.994 115 E CA 1.127 57.495 56.400 -0.054 0.000 0.801 115 E CB -0.235 29.436 29.700 -0.049 0.000 0.743 115 E HN 0.558 nan 8.360 nan 0.000 0.453 116 R N 1.036 121.503 120.500 -0.055 0.000 2.073 116 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 116 R C 2.352 178.643 176.300 -0.014 0.000 1.134 116 R CA 1.124 57.213 56.100 -0.017 0.000 0.952 116 R CB -0.239 30.051 30.300 -0.017 0.000 0.850 116 R HN 0.186 nan 8.270 nan 0.000 0.433 117 L N 0.512 121.691 121.223 -0.073 0.000 2.093 117 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 117 L C 2.852 179.734 176.870 0.019 0.000 1.085 117 L CA 1.444 56.237 54.840 -0.078 0.000 0.755 117 L CB -0.470 41.513 42.059 -0.127 0.000 0.904 117 L HN 0.387 nan 8.230 nan 0.000 0.435 118 Q N 0.210 120.051 119.800 0.067 0.000 2.123 118 Q HA -0.157 4.183 4.340 -0.000 0.000 0.199 118 Q C 1.498 177.547 176.000 0.081 0.000 0.966 118 Q CA 1.800 57.668 55.803 0.110 0.000 0.845 118 Q CB 0.120 28.985 28.738 0.212 0.000 0.907 118 Q HN 0.513 nan 8.270 nan 0.000 0.439 119 T N -1.050 113.547 114.554 0.072 0.000 3.251 119 T HA 0.218 4.568 4.350 -0.000 0.000 0.259 119 T C 0.500 175.229 174.700 0.050 0.000 0.998 119 T CA -0.005 62.130 62.100 0.058 0.000 0.905 119 T CB 0.210 69.111 68.868 0.056 0.000 1.067 119 T HN 0.265 nan 8.240 nan 0.000 0.569 120 S N 0.000 115.732 115.700 0.054 0.000 2.498 120 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 120 S CA 0.000 58.234 58.200 0.057 0.000 1.107 120 S CB 0.000 63.247 63.200 0.078 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517