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_F DATA FIRST_RESID 0 DATA SEQUENCE MGYSFEQAIT QLFQQLSLSI PDTIEPVIGV KVGEFACHIT EHPVGQILMF DATA SEQUENCE TLPSLDNNDE KETLLSHNIF SQDILKPILS WDEVGGHPVL WNRQPLNSLD DATA SEQUENCE NNSLYTQLEM LVQGAERLQ 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 0.028 0.000 1.140 0 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 0 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 1 G N 1.166 110.039 108.800 0.122 0.000 2.356 1 G HA2 0.166 4.126 3.960 -0.000 0.000 0.288 1 G HA3 0.166 4.126 3.960 -0.000 0.000 0.288 1 G C -0.998 174.045 174.900 0.239 0.000 1.302 1 G CA -0.096 45.098 45.100 0.157 0.000 0.887 1 G HN 1.020 nan 8.290 nan 0.000 0.521 2 Y N 0.974 121.314 120.300 0.067 0.000 2.224 2 Y HA -0.025 4.525 4.550 -0.000 0.000 0.289 2 Y C 3.121 179.053 175.900 0.053 0.000 1.146 2 Y CA 2.785 60.914 58.100 0.049 0.000 1.182 2 Y CB -0.368 38.109 38.460 0.028 0.000 0.983 2 Y HN 0.381 nan 8.280 nan 0.000 0.524 3 S N -0.070 115.673 115.700 0.071 0.000 2.370 3 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 3 S C 1.828 176.423 174.600 -0.009 0.000 1.033 3 S CA 1.465 59.651 58.200 -0.023 0.000 1.011 3 S CB -0.854 62.379 63.200 0.055 0.000 0.852 3 S HN 0.574 nan 8.310 nan 0.000 0.457 4 F N 2.275 122.193 119.950 -0.054 0.000 2.102 4 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 4 F C 2.124 177.865 175.800 -0.099 0.000 1.105 4 F CA 1.515 59.483 58.000 -0.054 0.000 1.239 4 F CB -0.501 38.488 39.000 -0.019 0.000 0.991 4 F HN 0.167 nan 8.300 nan 0.000 0.474 5 E N -0.255 119.902 120.200 -0.072 0.000 2.070 5 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 5 E C 2.247 178.654 176.600 -0.321 0.000 1.004 5 E CA 1.665 57.951 56.400 -0.191 0.000 0.805 5 E CB -0.219 29.484 29.700 0.005 0.000 0.744 5 E HN 0.442 nan 8.360 nan 0.000 0.451 6 Q N -0.175 119.400 119.800 -0.375 0.000 2.084 6 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 6 Q C 2.258 178.091 176.000 -0.278 0.000 0.978 6 Q CA 1.420 57.000 55.803 -0.371 0.000 0.844 6 Q CB -0.392 28.058 28.738 -0.480 0.000 0.898 6 Q HN 0.289 nan 8.270 nan 0.000 0.426 7 A N 1.141 123.797 122.820 -0.273 0.000 1.902 7 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 7 A C 2.086 179.498 177.584 -0.286 0.000 1.181 7 A CA 1.155 53.057 52.037 -0.224 0.000 0.623 7 A CB -0.468 18.426 19.000 -0.177 0.000 0.818 7 A HN 0.239 nan 8.150 nan 0.000 0.443 8 I N 0.146 120.418 120.570 -0.497 0.000 2.179 8 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 8 I C 2.546 178.384 176.117 -0.466 0.000 1.088 8 I CA 2.033 62.983 61.300 -0.582 0.000 1.357 8 I CB -1.896 35.570 38.000 -0.890 0.000 1.051 8 I HN 0.260 nan 8.210 nan 0.000 0.409 9 T N 0.501 114.826 114.554 -0.381 0.000 2.684 9 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 9 T C 1.846 176.501 174.700 -0.075 0.000 1.036 9 T CA 1.781 63.747 62.100 -0.224 0.000 1.148 9 T CB -0.277 68.487 68.868 -0.173 0.000 0.863 9 T HN 0.422 nan 8.240 nan 0.000 0.436 10 Q N 0.267 120.015 119.800 -0.087 0.000 2.050 10 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 10 Q C 2.374 178.400 176.000 0.044 0.000 0.980 10 Q CA 1.315 57.103 55.803 -0.024 0.000 0.840 10 Q CB -0.315 28.395 28.738 -0.046 0.000 0.898 10 Q HN 0.428 nan 8.270 nan 0.000 0.424 11 L N 0.202 121.458 121.223 0.055 0.000 2.012 11 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 11 L C 2.035 179.068 176.870 0.272 0.000 1.073 11 L CA 1.780 56.715 54.840 0.158 0.000 0.748 11 L CB -0.783 41.362 42.059 0.144 0.000 0.891 11 L HN 0.235 nan 8.230 nan 0.000 0.431 12 F N 0.278 120.207 119.950 -0.035 0.000 2.161 12 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 12 F C 2.627 178.423 175.800 -0.007 0.000 1.089 12 F CA 1.528 59.513 58.000 -0.025 0.000 1.282 12 F CB -1.037 37.938 39.000 -0.042 0.000 1.010 12 F HN 0.300 nan 8.300 nan 0.000 0.485 13 Q N -0.388 119.519 119.800 0.178 0.000 2.124 13 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 13 Q C 1.954 177.993 176.000 0.065 0.000 0.977 13 Q CA 1.554 57.410 55.803 0.090 0.000 0.850 13 Q CB -0.435 28.336 28.738 0.054 0.000 0.901 13 Q HN 0.545 nan 8.270 nan 0.000 0.429 14 Q N -0.040 119.812 119.800 0.085 0.000 2.436 14 Q HA 0.004 4.344 4.340 -0.000 0.000 0.209 14 Q C 1.310 177.382 176.000 0.119 0.000 0.965 14 Q CA 0.546 56.395 55.803 0.077 0.000 0.910 14 Q CB 0.285 29.082 28.738 0.098 0.000 0.980 14 Q HN 0.367 nan 8.270 nan 0.000 0.491 15 L N -0.700 120.577 121.223 0.090 0.000 2.766 15 L HA 0.187 4.527 4.340 -0.000 0.000 0.242 15 L C 0.116 176.968 176.870 -0.030 0.000 1.136 15 L CA -0.223 54.638 54.840 0.034 0.000 0.933 15 L CB 0.528 42.554 42.059 -0.055 0.000 1.241 15 L HN -0.026 nan 8.230 nan 0.000 0.522 16 S N 0.910 116.604 115.700 -0.010 0.000 3.698 16 S HA -0.149 4.321 4.470 -0.000 0.000 0.338 16 S C 0.101 174.666 174.600 -0.059 0.000 1.089 16 S CA 0.488 58.675 58.200 -0.021 0.000 0.991 16 S CB -1.689 61.499 63.200 -0.019 0.000 0.909 16 S HN 0.286 nan 8.310 nan 0.000 0.485 17 L N 1.906 123.071 121.223 -0.096 0.000 2.309 17 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 17 L C 0.958 177.826 176.870 -0.004 0.000 1.036 17 L CA -0.607 54.131 54.840 -0.170 0.000 0.806 17 L CB 1.586 43.298 42.059 -0.578 0.000 1.220 17 L HN 0.403 nan 8.230 nan 0.000 0.429 18 S N 2.785 118.495 115.700 0.017 0.000 2.560 18 S HA 0.294 4.764 4.470 -0.000 0.000 0.284 18 S C -0.144 174.569 174.600 0.189 0.000 1.327 18 S CA -0.579 57.668 58.200 0.078 0.000 1.055 18 S CB 0.342 63.571 63.200 0.049 0.000 0.868 18 S HN 0.413 nan 8.310 nan 0.000 0.506 19 I N 3.639 124.302 120.570 0.156 0.000 2.363 19 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 19 I C -1.889 174.284 176.117 0.094 0.000 1.075 19 I CA -1.965 59.422 61.300 0.146 0.000 1.333 19 I CB 0.050 38.089 38.000 0.065 0.000 1.415 19 I HN 0.487 nan 8.210 nan 0.000 0.502 20 P HA 0.018 nan 4.420 nan 0.000 0.268 20 P C 0.214 177.532 177.300 0.030 0.000 1.208 20 P CA -0.181 62.958 63.100 0.066 0.000 0.777 20 P CB 0.657 32.397 31.700 0.067 0.000 0.875 21 D N -0.456 119.964 120.400 0.032 0.000 2.224 21 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 21 D C 0.118 176.431 176.300 0.022 0.000 0.965 21 D CA 1.450 55.465 54.000 0.025 0.000 0.852 21 D CB 0.119 40.934 40.800 0.025 0.000 0.947 21 D HN 0.334 nan 8.370 nan 0.000 0.494 22 T N 0.809 115.377 114.554 0.023 0.000 2.841 22 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 22 T C 0.096 174.808 174.700 0.020 0.000 0.991 22 T CA -0.506 61.609 62.100 0.025 0.000 0.966 22 T CB 2.115 71.001 68.868 0.030 0.000 0.962 22 T HN -0.146 nan 8.240 nan 0.000 0.438 23 I N 4.088 124.669 120.570 0.018 0.000 2.306 23 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 23 I C 0.985 177.155 176.117 0.088 0.000 1.036 23 I CA -0.719 60.587 61.300 0.011 0.000 1.221 23 I CB 0.712 38.690 38.000 -0.038 0.000 1.385 23 I HN 0.695 nan 8.210 nan 0.000 0.472 24 E N 7.404 127.658 120.200 0.091 0.000 2.392 24 E HA 0.172 4.522 4.350 -0.000 0.000 0.259 24 E C -2.102 174.593 176.600 0.158 0.000 1.108 24 E CA -1.493 54.966 56.400 0.098 0.000 0.916 24 E CB 0.513 30.259 29.700 0.077 0.000 0.989 24 E HN 0.302 nan 8.360 nan 0.000 0.432 25 P HA -0.116 nan 4.420 nan 0.000 0.216 25 P C -0.261 176.991 177.300 -0.080 0.000 1.150 25 P CA 0.892 63.943 63.100 -0.082 0.000 0.837 25 P CB 0.225 31.865 31.700 -0.100 0.000 0.786 26 V N 1.193 121.133 119.914 0.044 0.000 2.325 26 V HA 0.181 4.301 4.120 -0.000 0.000 0.280 26 V C 0.031 176.221 176.094 0.160 0.000 1.016 26 V CA -0.783 61.571 62.300 0.089 0.000 0.818 26 V CB 1.139 32.989 31.823 0.044 0.000 1.019 26 V HN -0.073 nan 8.190 nan 0.000 0.434 27 I N 3.831 124.538 120.570 0.228 0.000 2.441 27 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 27 I C 1.042 177.242 176.117 0.139 0.000 1.049 27 I CA 0.486 61.898 61.300 0.187 0.000 1.381 27 I CB 1.380 39.477 38.000 0.160 0.000 1.409 27 I HN 0.641 nan 8.210 nan 0.000 0.523 28 G N 5.923 114.796 108.800 0.121 0.000 2.335 28 G HA2 0.544 4.504 3.960 -0.000 0.000 0.316 28 G HA3 0.544 4.504 3.960 -0.000 0.000 0.316 28 G C -0.916 173.960 174.900 -0.040 0.000 1.129 28 G CA -0.240 44.853 45.100 -0.012 0.000 0.899 28 G HN 0.366 nan 8.290 nan 0.000 0.448 29 V N 2.550 122.374 119.914 -0.149 0.000 2.482 29 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 29 V C -0.295 175.704 176.094 -0.158 0.000 1.026 29 V CA -1.091 61.131 62.300 -0.130 0.000 0.856 29 V CB 1.747 33.511 31.823 -0.097 0.000 1.001 29 V HN 0.741 nan 8.190 nan 0.000 0.424 30 K N 4.264 124.587 120.400 -0.127 0.000 2.267 30 K HA 0.533 4.853 4.320 -0.000 0.000 0.282 30 K C -0.963 175.596 176.600 -0.069 0.000 1.078 30 K CA -0.136 56.095 56.287 -0.094 0.000 0.903 30 K CB 1.133 33.584 32.500 -0.082 0.000 1.111 30 K HN 0.437 nan 8.250 nan 0.000 0.475 31 V N 5.712 125.615 119.914 -0.019 0.000 2.275 31 V HA 0.508 4.627 4.120 -0.000 0.000 0.272 31 V C 0.982 177.131 176.094 0.092 0.000 1.028 31 V CA 0.271 62.576 62.300 0.008 0.000 0.810 31 V CB -0.075 31.742 31.823 -0.010 0.000 1.043 31 V HN 1.065 nan 8.190 nan 0.000 0.453 32 G N 5.155 113.970 108.800 0.025 0.000 2.536 32 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.277 32 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.277 32 G C 0.496 175.346 174.900 -0.084 0.000 1.155 32 G CA 0.553 45.658 45.100 0.008 0.000 0.960 32 G HN 0.601 nan 8.290 nan 0.000 0.544 33 E N 0.278 120.330 120.200 -0.247 0.000 2.476 33 E HA 0.337 4.687 4.350 -0.000 0.000 0.196 33 E C -0.346 175.924 176.600 -0.551 0.000 1.029 33 E CA -0.192 55.954 56.400 -0.423 0.000 0.896 33 E CB 0.257 29.642 29.700 -0.526 0.000 1.012 33 E HN 0.284 nan 8.360 nan 0.000 0.475 34 F N 1.169 121.087 119.950 -0.054 0.000 2.411 34 F HA 0.425 4.952 4.527 -0.000 0.000 0.352 34 F C 0.362 176.102 175.800 -0.100 0.000 1.123 34 F CA -1.152 56.810 58.000 -0.062 0.000 1.044 34 F CB 1.198 40.162 39.000 -0.060 0.000 1.135 34 F HN -0.183 nan 8.300 nan 0.000 0.461 35 A N 3.467 126.307 122.820 0.033 0.000 2.302 35 A HA 0.589 4.909 4.320 -0.000 0.000 0.295 35 A C -0.646 176.807 177.584 -0.218 0.000 1.235 35 A CA -0.421 51.553 52.037 -0.106 0.000 0.876 35 A CB -0.276 18.679 19.000 -0.075 0.000 1.133 35 A HN 0.884 nan 8.150 nan 0.000 0.533 36 C N 1.752 120.839 119.300 -0.356 0.000 2.529 36 C HA 0.749 5.209 4.460 -0.000 0.000 0.329 36 C C -0.097 174.447 174.990 -0.744 0.000 1.194 36 C CA -0.536 58.237 59.018 -0.408 0.000 1.779 36 C CB 0.763 28.384 27.740 -0.199 0.000 2.322 36 C HN 0.965 nan 8.230 nan 0.000 0.500 37 H N 0.594 119.410 119.070 -0.423 0.000 2.538 37 H HA 0.719 5.275 4.556 -0.000 0.000 0.353 37 H C -0.783 174.305 175.328 -0.400 0.000 1.109 37 H CA -0.305 55.433 56.048 -0.515 0.000 1.192 37 H CB 1.037 30.224 29.762 -0.958 0.000 1.555 37 H HN 0.477 nan 8.280 nan 0.000 0.518 38 I N 2.034 122.589 120.570 -0.025 0.000 2.465 38 I HA 0.488 4.657 4.170 -0.000 0.000 0.291 38 I C -0.088 176.185 176.117 0.259 0.000 1.014 38 I CA -0.355 61.014 61.300 0.117 0.000 1.093 38 I CB 2.133 40.218 38.000 0.142 0.000 1.267 38 I HN 0.524 nan 8.210 nan 0.000 0.431 39 T N 3.666 118.370 114.554 0.250 0.000 2.792 39 T HA 0.251 4.601 4.350 -0.000 0.000 0.303 39 T C -1.652 173.060 174.700 0.019 0.000 1.310 39 T CA -0.594 61.534 62.100 0.046 0.000 1.007 39 T CB 1.929 70.797 68.868 -0.001 0.000 1.335 39 T HN 0.696 nan 8.240 nan 0.000 0.504 40 E N 1.823 121.838 120.200 -0.309 0.000 2.055 40 E HA 0.447 4.797 4.350 -0.000 0.000 0.274 40 E C -1.462 175.149 176.600 0.018 0.000 0.949 40 E CA -0.460 55.882 56.400 -0.097 0.000 0.775 40 E CB 0.300 29.882 29.700 -0.197 0.000 1.097 40 E HN 0.641 nan 8.360 nan 0.000 0.404 41 H N 5.112 124.158 119.070 -0.039 0.000 3.188 41 H HA 0.278 4.834 4.556 -0.000 0.000 0.325 41 H C -2.749 172.561 175.328 -0.030 0.000 1.033 41 H CA -1.300 54.721 56.048 -0.047 0.000 1.443 41 H CB 1.230 30.959 29.762 -0.054 0.000 1.968 41 H HN 0.405 nan 8.280 nan 0.000 0.449 42 P HA 0.119 nan 4.420 nan 0.000 0.293 42 P C -0.350 176.893 177.300 -0.095 0.000 1.298 42 P CA -0.568 62.339 63.100 -0.321 0.000 0.757 42 P CB 1.016 32.541 31.700 -0.290 0.000 1.262 43 V N -0.420 119.463 119.914 -0.053 0.000 2.720 43 V HA 0.201 4.321 4.120 -0.000 0.000 0.307 43 V C 1.848 177.939 176.094 -0.005 0.000 1.071 43 V CA 1.826 64.117 62.300 -0.016 0.000 1.199 43 V CB -0.751 31.067 31.823 -0.008 0.000 0.900 43 V HN 1.102 nan 8.190 nan 0.000 0.494 44 G N 2.953 111.765 108.800 0.020 0.000 2.179 44 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.260 44 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.260 44 G C 0.039 174.963 174.900 0.041 0.000 0.977 44 G CA 0.126 45.245 45.100 0.032 0.000 0.641 44 G HN 0.643 nan 8.290 nan 0.000 0.533 45 Q N -0.216 119.610 119.800 0.043 0.000 2.356 45 Q HA 0.587 4.927 4.340 -0.000 0.000 0.270 45 Q C -0.433 175.630 176.000 0.104 0.000 1.058 45 Q CA -0.749 55.093 55.803 0.064 0.000 0.802 45 Q CB 2.148 30.908 28.738 0.037 0.000 1.303 45 Q HN 0.236 nan 8.270 nan 0.000 0.444 46 I N 3.325 123.975 120.570 0.134 0.000 2.312 46 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 46 I C -0.181 176.050 176.117 0.191 0.000 1.008 46 I CA -0.696 60.712 61.300 0.180 0.000 1.226 46 I CB 0.877 38.979 38.000 0.171 0.000 1.371 46 I HN 0.451 nan 8.210 nan 0.000 0.468 47 L N 8.371 129.725 121.223 0.219 0.000 2.307 47 L HA 0.627 4.967 4.340 -0.000 0.000 0.284 47 L C -0.747 176.295 176.870 0.286 0.000 1.023 47 L CA -0.048 54.956 54.840 0.274 0.000 0.810 47 L CB 1.348 43.570 42.059 0.273 0.000 1.231 47 L HN 0.492 nan 8.230 nan 0.000 0.423 48 M N 6.062 125.849 119.600 0.311 0.000 2.393 48 M HA 0.564 5.044 4.480 -0.000 0.000 0.299 48 M C -1.411 175.097 176.300 0.346 0.000 1.103 48 M CA -0.504 54.918 55.300 0.204 0.000 0.910 48 M CB 2.059 34.726 32.600 0.112 0.000 1.659 48 M HN 0.640 nan 8.290 nan 0.000 0.445 49 F N -0.703 119.360 119.950 0.188 0.000 2.686 49 F HA 0.926 5.453 4.527 -0.000 0.000 0.311 49 F C -0.980 174.923 175.800 0.171 0.000 1.128 49 F CA -0.771 57.349 58.000 0.199 0.000 0.946 49 F CB 1.802 40.925 39.000 0.206 0.000 1.336 49 F HN 0.507 nan 8.300 nan 0.000 0.457 50 T N 1.270 116.054 114.554 0.384 0.000 2.821 50 T HA 0.630 4.980 4.350 -0.000 0.000 0.306 50 T C -2.199 172.653 174.700 0.253 0.000 1.313 50 T CA -0.564 61.690 62.100 0.258 0.000 1.012 50 T CB 1.411 70.355 68.868 0.126 0.000 1.298 50 T HN 0.673 nan 8.240 nan 0.000 0.502 51 L N 5.244 126.575 121.223 0.179 0.000 2.264 51 L HA 0.498 4.837 4.340 -0.000 0.000 0.287 51 L C -1.749 175.194 176.870 0.122 0.000 1.039 51 L CA -1.782 53.114 54.840 0.092 0.000 0.829 51 L CB 0.804 42.849 42.059 -0.023 0.000 1.211 51 L HN 0.496 nan 8.230 nan 0.000 0.427 52 P HA 0.270 nan 4.420 nan 0.000 0.278 52 P C -0.795 176.581 177.300 0.127 0.000 1.258 52 P CA -0.577 62.608 63.100 0.141 0.000 0.811 52 P CB 1.194 32.948 31.700 0.091 0.000 1.063 53 S N 0.894 116.677 115.700 0.138 0.000 2.410 53 S HA 0.373 4.843 4.470 -0.000 0.000 0.304 53 S C 0.295 174.957 174.600 0.102 0.000 1.095 53 S CA -0.561 57.705 58.200 0.111 0.000 1.089 53 S CB -0.187 63.068 63.200 0.092 0.000 0.968 53 S HN 0.256 nan 8.310 nan 0.000 0.480 54 L N 2.559 123.850 121.223 0.113 0.000 2.343 54 L HA 0.443 4.782 4.340 -0.000 0.000 0.275 54 L C 0.454 177.378 176.870 0.091 0.000 1.056 54 L CA -0.812 54.092 54.840 0.106 0.000 0.804 54 L CB 0.775 42.926 42.059 0.153 0.000 1.203 54 L HN 0.503 nan 8.230 nan 0.000 0.440 55 D N 1.907 122.352 120.400 0.076 0.000 2.295 55 D HA 0.029 4.669 4.640 -0.000 0.000 0.248 55 D C 0.526 176.864 176.300 0.063 0.000 1.154 55 D CA -0.204 53.835 54.000 0.065 0.000 0.857 55 D CB 1.048 41.884 40.800 0.061 0.000 1.117 55 D HN 0.446 nan 8.370 nan 0.000 0.468 56 N N 3.276 122.008 118.700 0.054 0.000 2.453 56 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 56 N C 0.755 176.284 175.510 0.032 0.000 1.041 56 N CA 0.522 53.598 53.050 0.043 0.000 0.900 56 N CB -0.051 38.458 38.487 0.037 0.000 0.961 56 N HN 0.578 nan 8.380 nan 0.000 0.443 57 N N 0.476 119.196 118.700 0.034 0.000 2.521 57 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 57 N C -0.611 174.917 175.510 0.031 0.000 1.146 57 N CA 0.145 53.211 53.050 0.028 0.000 0.893 57 N CB 0.273 38.776 38.487 0.027 0.000 0.975 57 N HN 0.115 nan 8.380 nan 0.000 0.451 58 D N 1.484 121.909 120.400 0.043 0.000 2.264 58 D HA 0.155 4.795 4.640 -0.000 0.000 0.250 58 D C 0.132 176.455 176.300 0.038 0.000 1.113 58 D CA 0.242 54.273 54.000 0.051 0.000 0.871 58 D CB 1.250 42.099 40.800 0.083 0.000 1.167 58 D HN 0.139 nan 8.370 nan 0.000 0.447 59 E N 0.860 121.076 120.200 0.027 0.000 2.330 59 E HA 0.112 4.462 4.350 -0.000 0.000 0.256 59 E C 1.424 178.034 176.600 0.018 0.000 1.146 59 E CA -0.700 55.708 56.400 0.013 0.000 0.945 59 E CB 1.284 30.986 29.700 0.004 0.000 1.182 59 E HN 0.317 nan 8.360 nan 0.000 0.480 60 K N 0.672 121.075 120.400 0.004 0.000 2.020 60 K HA -0.259 4.061 4.320 -0.000 0.000 0.212 60 K C 1.545 178.153 176.600 0.013 0.000 1.050 60 K CA 1.722 58.013 56.287 0.007 0.000 0.929 60 K CB -0.193 32.302 32.500 -0.007 0.000 0.714 60 K HN 0.230 nan 8.250 nan 0.000 0.443 61 E N 0.825 121.025 120.200 0.000 0.000 2.097 61 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 61 E C 2.177 178.766 176.600 -0.018 0.000 1.000 61 E CA 2.103 58.496 56.400 -0.011 0.000 0.804 61 E CB -0.695 28.994 29.700 -0.018 0.000 0.740 61 E HN 0.423 nan 8.360 nan 0.000 0.454 62 T N 0.681 115.231 114.554 -0.008 0.000 2.746 62 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 62 T C 1.843 176.563 174.700 0.033 0.000 1.039 62 T CA 0.917 63.006 62.100 -0.019 0.000 1.142 62 T CB -0.200 68.678 68.868 0.017 0.000 0.866 62 T HN 0.062 nan 8.240 nan 0.000 0.444 63 L N 0.243 121.537 121.223 0.118 0.000 2.072 63 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 63 L C 2.433 179.419 176.870 0.193 0.000 1.079 63 L CA 0.955 55.939 54.840 0.239 0.000 0.752 63 L CB -0.509 41.638 42.059 0.148 0.000 0.906 63 L HN 0.236 nan 8.230 nan 0.000 0.436 64 L N -0.951 120.323 121.223 0.084 0.000 2.201 64 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 64 L C 2.650 179.526 176.870 0.009 0.000 1.105 64 L CA 0.696 55.567 54.840 0.052 0.000 0.775 64 L CB -0.428 41.647 42.059 0.027 0.000 0.913 64 L HN 0.193 nan 8.230 nan 0.000 0.440 65 S N -1.364 114.306 115.700 -0.051 0.000 2.419 65 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 65 S C 1.779 176.282 174.600 -0.162 0.000 1.019 65 S CA 0.844 58.960 58.200 -0.139 0.000 0.982 65 S CB -0.409 62.666 63.200 -0.209 0.000 0.789 65 S HN 0.480 nan 8.310 nan 0.000 0.490 66 H N 1.304 120.350 119.070 -0.040 0.000 2.491 66 H HA 0.102 4.658 4.556 -0.000 0.000 0.290 66 H C 1.054 176.343 175.328 -0.065 0.000 1.050 66 H CA 0.853 56.872 56.048 -0.048 0.000 1.309 66 H CB -0.102 29.641 29.762 -0.031 0.000 1.392 66 H HN 0.327 nan 8.280 nan 0.000 0.554 67 N N 0.831 119.558 118.700 0.046 0.000 2.322 67 N HA 0.001 4.741 4.740 -0.000 0.000 0.194 67 N C 0.501 175.988 175.510 -0.039 0.000 1.126 67 N CA -0.094 52.954 53.050 -0.004 0.000 0.845 67 N CB 0.215 38.710 38.487 0.014 0.000 0.976 67 N HN 0.208 nan 8.380 nan 0.000 0.475 68 I N 2.068 122.578 120.570 -0.101 0.000 2.692 68 I HA 0.029 4.199 4.170 -0.000 0.000 0.284 68 I C 0.216 176.210 176.117 -0.206 0.000 1.159 68 I CA -0.842 60.318 61.300 -0.232 0.000 1.423 68 I CB 0.070 37.871 38.000 -0.332 0.000 1.380 68 I HN -0.016 nan 8.210 nan 0.000 0.580 69 F N 5.581 125.521 119.950 -0.018 0.000 2.490 69 F HA 0.576 5.103 4.527 -0.000 0.000 0.336 69 F C 0.564 176.354 175.800 -0.018 0.000 1.178 69 F CA -0.030 57.958 58.000 -0.020 0.000 1.301 69 F CB -0.344 38.649 39.000 -0.012 0.000 1.175 69 F HN 0.582 nan 8.300 nan 0.000 0.593 70 S N 0.488 116.336 115.700 0.247 0.000 2.903 70 S HA 0.275 4.745 4.470 -0.000 0.000 0.314 70 S C 0.222 174.912 174.600 0.151 0.000 1.177 70 S CA -0.261 58.030 58.200 0.152 0.000 0.859 70 S CB 1.165 64.393 63.200 0.047 0.000 1.265 70 S HN 0.882 nan 8.310 nan 0.000 0.584 71 Q N -0.167 119.686 119.800 0.089 0.000 2.432 71 Q HA 0.170 4.510 4.340 -0.000 0.000 0.205 71 Q C -0.498 175.528 176.000 0.043 0.000 0.945 71 Q CA 0.608 56.448 55.803 0.063 0.000 0.924 71 Q CB -0.255 28.511 28.738 0.045 0.000 1.016 71 Q HN 0.577 nan 8.270 nan 0.000 0.503 72 D N 1.640 122.064 120.400 0.040 0.000 2.392 72 D HA 0.123 4.762 4.640 -0.000 0.000 0.228 72 D C 0.986 177.301 176.300 0.025 0.000 1.074 72 D CA -0.645 53.371 54.000 0.026 0.000 0.838 72 D CB 1.113 41.923 40.800 0.017 0.000 1.067 72 D HN 0.376 nan 8.370 nan 0.000 0.511 73 I N 0.876 121.461 120.570 0.024 0.000 3.083 73 I HA -0.055 4.114 4.170 -0.000 0.000 0.273 73 I C 0.925 177.049 176.117 0.012 0.000 1.297 73 I CA 0.621 61.934 61.300 0.022 0.000 1.452 73 I CB -0.012 38.004 38.000 0.027 0.000 1.078 73 I HN 0.253 nan 8.210 nan 0.000 0.484 74 L N 1.035 122.263 121.223 0.008 0.000 2.607 74 L HA 0.205 4.545 4.340 -0.000 0.000 0.228 74 L C 1.103 177.955 176.870 -0.030 0.000 1.123 74 L CA -0.056 54.784 54.840 0.000 0.000 0.890 74 L CB -0.310 41.757 42.059 0.013 0.000 1.103 74 L HN 0.182 nan 8.230 nan 0.000 0.468 75 K N 3.446 123.825 120.400 -0.035 0.000 2.453 75 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 75 K C -2.050 174.480 176.600 -0.118 0.000 1.045 75 K CA -1.333 54.921 56.287 -0.056 0.000 1.059 75 K CB 0.606 33.085 32.500 -0.035 0.000 0.901 75 K HN -0.109 nan 8.250 nan 0.000 0.475 76 P HA 0.046 nan 4.420 nan 0.000 0.271 76 P C -0.525 176.589 177.300 -0.310 0.000 1.218 76 P CA -0.190 62.774 63.100 -0.227 0.000 0.780 76 P CB 0.679 32.288 31.700 -0.151 0.000 0.901 77 I N 2.818 123.036 120.570 -0.586 0.000 2.377 77 I HA 0.242 4.412 4.170 -0.000 0.000 0.293 77 I C 0.463 176.368 176.117 -0.352 0.000 0.987 77 I CA -1.041 59.921 61.300 -0.563 0.000 1.185 77 I CB 1.096 38.507 38.000 -0.982 0.000 1.341 77 I HN 0.278 nan 8.210 nan 0.000 0.455 78 L N 7.354 128.513 121.223 -0.107 0.000 2.276 78 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 78 L C 0.273 177.228 176.870 0.142 0.000 1.061 78 L CA 0.567 55.423 54.840 0.027 0.000 0.807 78 L CB 0.888 42.966 42.059 0.032 0.000 1.177 78 L HN 0.829 nan 8.230 nan 0.000 0.429 79 S N 4.093 119.937 115.700 0.240 0.000 2.794 79 S HA 0.631 5.101 4.470 -0.000 0.000 0.299 79 S C -1.448 173.351 174.600 0.332 0.000 1.179 79 S CA -0.845 57.540 58.200 0.308 0.000 0.838 79 S CB 1.345 64.788 63.200 0.405 0.000 1.206 79 S HN 0.751 nan 8.310 nan 0.000 0.523 80 W N 1.561 122.927 121.300 0.109 0.000 2.883 80 W HA 0.443 5.102 4.660 -0.000 0.000 0.335 80 W C -2.052 174.499 176.519 0.052 0.000 1.083 80 W CA -0.385 57.008 57.345 0.080 0.000 1.233 80 W CB 2.050 31.547 29.460 0.062 0.000 1.412 80 W HN 0.920 nan 8.180 nan 0.000 0.490 81 D N 3.461 123.705 120.400 -0.261 0.000 2.443 81 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 81 D C 0.989 177.292 176.300 0.005 0.000 1.097 81 D CA 0.207 54.139 54.000 -0.114 0.000 0.865 81 D CB 1.112 41.798 40.800 -0.190 0.000 1.034 81 D HN 0.229 nan 8.370 nan 0.000 0.511 82 E N 2.391 122.730 120.200 0.232 0.000 2.153 82 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 82 E C 1.900 178.580 176.600 0.133 0.000 0.988 82 E CA 0.693 57.258 56.400 0.275 0.000 0.811 82 E CB 0.092 29.909 29.700 0.195 0.000 0.746 82 E HN 0.433 nan 8.360 nan 0.000 0.466 83 V N 0.372 120.322 119.914 0.059 0.000 2.295 83 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 83 V C 2.256 178.361 176.094 0.017 0.000 1.049 83 V CA 2.047 64.363 62.300 0.026 0.000 1.024 83 V CB -0.714 31.106 31.823 -0.004 0.000 0.648 83 V HN 0.329 nan 8.190 nan 0.000 0.447 84 G N -1.305 107.496 108.800 0.002 0.000 2.986 84 G HA2 0.353 4.312 3.960 -0.000 0.000 0.213 84 G HA3 0.353 4.312 3.960 -0.000 0.000 0.213 84 G C 1.094 175.952 174.900 -0.069 0.000 1.156 84 G CA 0.488 45.598 45.100 0.015 0.000 0.763 84 G HN 1.023 nan 8.290 nan 0.000 0.547 85 G N 0.576 109.336 108.800 -0.066 0.000 2.351 85 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.297 85 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.297 85 G C -0.295 174.312 174.900 -0.489 0.000 1.054 85 G CA 0.182 45.242 45.100 -0.067 0.000 1.123 85 G HN 0.627 nan 8.290 nan 0.000 0.512 86 H N -0.407 118.191 119.070 -0.786 0.000 2.930 86 H HA 0.422 4.978 4.556 -0.000 0.000 0.371 86 H C -2.584 171.930 175.328 -1.356 0.000 1.169 86 H CA -1.331 54.198 56.048 -0.865 0.000 1.157 86 H CB 2.878 32.395 29.762 -0.408 0.000 1.789 86 H HN 0.211 nan 8.280 nan 0.000 0.547 87 P HA 0.196 nan 4.420 nan 0.000 0.282 87 P C -0.639 176.567 177.300 -0.157 0.000 1.249 87 P CA -0.511 62.318 63.100 -0.452 0.000 0.806 87 P CB 1.779 33.469 31.700 -0.017 0.000 0.984 88 V N 3.653 123.564 119.914 -0.005 0.000 2.577 88 V HA 0.307 4.427 4.120 -0.000 0.000 0.303 88 V C -0.133 176.101 176.094 0.233 0.000 1.042 88 V CA -0.720 61.634 62.300 0.091 0.000 0.872 88 V CB 1.830 33.665 31.823 0.019 0.000 0.998 88 V HN 0.409 nan 8.190 nan 0.000 0.423 89 L N 6.917 128.280 121.223 0.232 0.000 2.313 89 L HA 0.814 5.154 4.340 -0.000 0.000 0.283 89 L C -0.932 176.121 176.870 0.305 0.000 1.013 89 L CA 0.023 54.965 54.840 0.169 0.000 0.816 89 L CB 1.127 43.223 42.059 0.060 0.000 1.236 89 L HN 0.805 nan 8.230 nan 0.000 0.419 90 W N 4.232 125.590 121.300 0.097 0.000 3.118 90 W HA 0.585 5.245 4.660 -0.000 0.000 0.328 90 W C -1.651 174.925 176.519 0.094 0.000 1.239 90 W CA -0.903 56.523 57.345 0.136 0.000 1.176 90 W CB 1.167 30.722 29.460 0.157 0.000 1.433 90 W HN 0.667 nan 8.180 nan 0.000 0.562 91 N N 1.376 120.253 118.700 0.295 0.000 2.455 91 N HA 0.748 5.488 4.740 -0.000 0.000 0.278 91 N C -1.633 174.086 175.510 0.348 0.000 1.291 91 N CA -0.934 52.194 53.050 0.130 0.000 0.780 91 N CB 2.686 41.180 38.487 0.012 0.000 1.520 91 N HN 0.680 nan 8.380 nan 0.000 0.486 92 R N -0.678 119.982 120.500 0.266 0.000 2.680 92 R HA 0.434 4.774 4.340 -0.000 0.000 0.269 92 R C -1.863 174.535 176.300 0.162 0.000 1.026 92 R CA -0.487 55.772 56.100 0.266 0.000 0.889 92 R CB 1.659 32.187 30.300 0.381 0.000 1.241 92 R HN 0.922 nan 8.270 nan 0.000 0.463 93 Q N 2.184 122.064 119.800 0.133 0.000 2.472 93 Q HA 0.534 4.873 4.340 -0.000 0.000 0.281 93 Q C -2.947 173.103 176.000 0.083 0.000 0.997 93 Q CA -2.222 53.637 55.803 0.094 0.000 0.828 93 Q CB 2.995 31.779 28.738 0.077 0.000 1.443 93 Q HN 0.300 nan 8.270 nan 0.000 0.390 94 P HA -0.024 nan 4.420 nan 0.000 0.268 94 P C 0.028 177.361 177.300 0.056 0.000 1.205 94 P CA -0.316 62.816 63.100 0.054 0.000 0.771 94 P CB 0.535 32.260 31.700 0.041 0.000 0.858 95 L N 3.806 125.064 121.223 0.058 0.000 2.240 95 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 95 L C 1.498 178.392 176.870 0.040 0.000 1.106 95 L CA 1.794 56.670 54.840 0.060 0.000 0.793 95 L CB -1.130 40.976 42.059 0.077 0.000 0.927 95 L HN 0.350 nan 8.230 nan 0.000 0.446 96 N N -1.900 116.821 118.700 0.035 0.000 2.461 96 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 96 N C 0.515 176.039 175.510 0.023 0.000 1.134 96 N CA 0.785 53.851 53.050 0.026 0.000 0.878 96 N CB -0.105 38.397 38.487 0.025 0.000 0.972 96 N HN 0.228 nan 8.380 nan 0.000 0.456 97 S N 0.563 116.279 115.700 0.027 0.000 2.204 97 S HA 0.376 4.846 4.470 -0.000 0.000 0.147 97 S C -0.931 173.686 174.600 0.029 0.000 1.711 97 S CA -0.819 57.395 58.200 0.024 0.000 1.274 97 S CB -0.792 62.422 63.200 0.024 0.000 1.257 97 S HN 0.199 nan 8.310 nan 0.000 0.404 98 L N 2.698 123.937 121.223 0.026 0.000 2.290 98 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 98 L C 0.663 177.551 176.870 0.029 0.000 1.078 98 L CA -0.721 54.138 54.840 0.031 0.000 0.815 98 L CB 0.672 42.746 42.059 0.026 0.000 1.162 98 L HN 0.530 nan 8.230 nan 0.000 0.435 99 D N 5.105 125.526 120.400 0.035 0.000 2.472 99 D HA -0.139 4.501 4.640 -0.000 0.000 0.248 99 D C 0.467 176.788 176.300 0.034 0.000 1.174 99 D CA 0.538 54.559 54.000 0.034 0.000 0.883 99 D CB 0.429 41.254 40.800 0.040 0.000 1.149 99 D HN 0.600 nan 8.370 nan 0.000 0.488 100 N N 3.430 122.144 118.700 0.023 0.000 2.725 100 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 100 N C -0.554 174.963 175.510 0.011 0.000 1.103 100 N CA 0.724 53.782 53.050 0.014 0.000 0.707 100 N CB -1.175 37.322 38.487 0.017 0.000 1.043 100 N HN 0.669 nan 8.380 nan 0.000 0.553 101 N N -0.890 117.817 118.700 0.012 0.000 2.699 101 N HA -0.209 4.531 4.740 -0.000 0.000 0.256 101 N C -0.356 175.160 175.510 0.009 0.000 0.993 101 N CA 1.669 54.723 53.050 0.006 0.000 0.759 101 N CB -0.903 37.582 38.487 -0.003 0.000 0.906 101 N HN 0.709 nan 8.380 nan 0.000 0.541 102 S N -1.214 114.501 115.700 0.026 0.000 2.627 102 S HA 0.479 4.949 4.470 -0.000 0.000 0.268 102 S C 0.103 174.742 174.600 0.065 0.000 1.130 102 S CA -0.798 57.428 58.200 0.043 0.000 0.819 102 S CB 0.462 63.699 63.200 0.061 0.000 1.100 102 S HN 0.099 nan 8.310 nan 0.000 0.465 103 L N 1.911 123.179 121.223 0.075 0.000 2.616 103 L HA 0.261 4.601 4.340 -0.000 0.000 0.229 103 L C 1.798 178.720 176.870 0.086 0.000 1.110 103 L CA 0.115 54.995 54.840 0.067 0.000 0.884 103 L CB -0.361 41.720 42.059 0.036 0.000 1.115 103 L HN 0.834 nan 8.230 nan 0.000 0.481 104 Y N 1.697 122.000 120.300 0.005 0.000 2.114 104 Y HA -0.351 4.199 4.550 0.000 0.000 0.282 104 Y C 2.585 178.484 175.900 -0.002 0.000 1.165 104 Y CA 2.413 60.514 58.100 0.002 0.000 1.148 104 Y CB -0.331 38.128 38.460 -0.002 0.000 0.972 104 Y HN 0.060 nan 8.280 nan 0.000 0.504 105 T N 0.095 114.792 114.554 0.238 0.000 2.821 105 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 105 T C 1.797 176.518 174.700 0.034 0.000 1.046 105 T CA 1.522 63.707 62.100 0.142 0.000 1.139 105 T CB -0.292 68.648 68.868 0.121 0.000 0.871 105 T HN 0.489 nan 8.240 nan 0.000 0.454 106 Q N 0.132 119.949 119.800 0.029 0.000 2.050 106 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 106 Q C 2.297 178.279 176.000 -0.030 0.000 0.980 106 Q CA 1.231 57.042 55.803 0.013 0.000 0.840 106 Q CB -0.249 28.513 28.738 0.040 0.000 0.898 106 Q HN 0.370 nan 8.270 nan 0.000 0.424 107 L N 1.148 122.329 121.223 -0.070 0.000 2.017 107 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 107 L C 2.177 178.947 176.870 -0.167 0.000 1.073 107 L CA 2.275 57.040 54.840 -0.124 0.000 0.745 107 L CB -0.614 41.340 42.059 -0.176 0.000 0.894 107 L HN 0.330 nan 8.230 nan 0.000 0.432 108 E N -1.228 118.848 120.200 -0.206 0.000 2.077 108 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 108 E C 2.101 178.632 176.600 -0.115 0.000 0.989 108 E CA 1.364 57.657 56.400 -0.179 0.000 0.800 108 E CB -0.032 29.584 29.700 -0.139 0.000 0.746 108 E HN 0.395 nan 8.360 nan 0.000 0.452 109 M N 0.254 119.807 119.600 -0.078 0.000 2.229 109 M HA -0.108 4.371 4.480 -0.000 0.000 0.264 109 M C 2.329 178.570 176.300 -0.097 0.000 1.063 109 M CA 0.800 56.060 55.300 -0.067 0.000 1.114 109 M CB -0.750 31.828 32.600 -0.037 0.000 1.387 109 M HN 0.265 nan 8.290 nan 0.000 0.420 110 L N 0.662 121.823 121.223 -0.102 0.000 2.005 110 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 110 L C 2.495 179.240 176.870 -0.209 0.000 1.072 110 L CA 1.564 56.334 54.840 -0.116 0.000 0.744 110 L CB -0.894 41.122 42.059 -0.072 0.000 0.895 110 L HN 0.209 nan 8.230 nan 0.000 0.433 111 V N -2.430 117.332 119.914 -0.254 0.000 2.407 111 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 111 V C 2.235 178.066 176.094 -0.438 0.000 1.055 111 V CA 1.933 63.972 62.300 -0.436 0.000 1.049 111 V CB -1.307 30.328 31.823 -0.312 0.000 0.662 111 V HN 0.648 nan 8.190 nan 0.000 0.455 112 Q N 1.135 120.788 119.800 -0.246 0.000 2.124 112 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 112 Q C 2.400 178.295 176.000 -0.175 0.000 0.977 112 Q CA 1.670 57.369 55.803 -0.174 0.000 0.850 112 Q CB -0.583 28.096 28.738 -0.098 0.000 0.901 112 Q HN 0.781 nan 8.270 nan 0.000 0.429 113 G N 0.635 109.326 108.800 -0.181 0.000 2.422 113 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.218 113 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.218 113 G C 1.462 176.242 174.900 -0.200 0.000 1.140 113 G CA 0.749 45.756 45.100 -0.156 0.000 0.775 113 G HN 0.399 nan 8.290 nan 0.000 0.545 114 A N 1.062 123.689 122.820 -0.321 0.000 1.897 114 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 114 A C 2.130 179.560 177.584 -0.257 0.000 1.181 114 A CA 1.723 53.542 52.037 -0.363 0.000 0.620 114 A CB -0.332 18.205 19.000 -0.771 0.000 0.821 114 A HN 0.424 nan 8.150 nan 0.000 0.443 115 E N -0.572 119.418 120.200 -0.349 0.000 2.085 115 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 115 E C 2.289 178.893 176.600 0.007 0.000 0.994 115 E CA 1.093 57.472 56.400 -0.036 0.000 0.801 115 E CB -0.230 29.445 29.700 -0.042 0.000 0.743 115 E HN 0.547 nan 8.360 nan 0.000 0.453 116 R N 1.132 121.606 120.500 -0.045 0.000 2.073 116 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 116 R C 2.252 178.548 176.300 -0.006 0.000 1.134 116 R CA 1.018 57.113 56.100 -0.008 0.000 0.952 116 R CB -0.297 29.998 30.300 -0.007 0.000 0.850 116 R HN 0.198 nan 8.270 nan 0.000 0.433 117 L N 0.742 121.926 121.223 -0.065 0.000 2.551 117 L HA -0.134 4.205 4.340 -0.000 0.000 0.230 117 L C 1.101 177.984 176.870 0.023 0.000 1.163 117 L CA 0.962 55.759 54.840 -0.073 0.000 0.826 117 L CB -0.208 41.785 42.059 -0.109 0.000 0.943 117 L HN 0.332 nan 8.230 nan 0.000 0.452 118 Q N 0.000 119.835 119.800 0.059 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.853 55.803 0.083 0.000 1.022 118 Q CB 0.000 28.820 28.738 0.136 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481