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_G 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 0.000 176.318 176.300 0.030 0.000 1.140 0 M CA 0.000 55.230 55.300 -0.116 0.000 0.988 0 M CB 0.000 32.534 32.600 -0.110 0.000 1.302 1 G N 1.566 110.441 108.800 0.124 0.000 2.345 1 G HA2 0.175 4.136 3.960 0.002 0.000 0.285 1 G HA3 0.175 4.136 3.960 0.002 0.000 0.285 1 G C -0.980 174.061 174.900 0.235 0.000 1.297 1 G CA -0.086 45.108 45.100 0.157 0.000 0.875 1 G HN 0.955 nan 8.290 nan 0.000 0.506 2 Y N 0.998 121.339 120.300 0.067 0.000 2.224 2 Y HA -0.018 4.534 4.550 0.002 0.000 0.289 2 Y C 3.137 179.067 175.900 0.051 0.000 1.146 2 Y CA 2.794 60.923 58.100 0.048 0.000 1.182 2 Y CB -0.370 38.106 38.460 0.027 0.000 0.983 2 Y HN 0.379 nan 8.280 nan 0.000 0.524 3 S N -0.007 115.728 115.700 0.058 0.000 2.359 3 S HA -0.220 4.251 4.470 0.002 0.000 0.224 3 S C 1.832 176.419 174.600 -0.023 0.000 1.035 3 S CA 1.489 59.669 58.200 -0.033 0.000 1.018 3 S CB -0.888 62.341 63.200 0.049 0.000 0.876 3 S HN 0.575 nan 8.310 nan 0.000 0.448 4 F N 2.282 122.196 119.950 -0.060 0.000 2.102 4 F HA -0.099 4.429 4.527 0.002 0.000 0.298 4 F C 2.132 177.869 175.800 -0.105 0.000 1.105 4 F CA 1.528 59.493 58.000 -0.059 0.000 1.239 4 F CB -0.486 38.500 39.000 -0.022 0.000 0.991 4 F HN 0.170 nan 8.300 nan 0.000 0.474 5 E N -0.294 119.848 120.200 -0.096 0.000 2.058 5 E HA -0.263 4.088 4.350 0.002 0.000 0.194 5 E C 2.250 178.647 176.600 -0.338 0.000 0.997 5 E CA 1.597 57.871 56.400 -0.210 0.000 0.801 5 E CB -0.205 29.488 29.700 -0.012 0.000 0.746 5 E HN 0.446 nan 8.360 nan 0.000 0.450 6 Q N -0.181 119.386 119.800 -0.388 0.000 2.079 6 Q HA -0.116 4.225 4.340 0.002 0.000 0.200 6 Q C 2.250 178.077 176.000 -0.288 0.000 0.974 6 Q CA 1.387 56.962 55.803 -0.380 0.000 0.840 6 Q CB -0.361 28.088 28.738 -0.483 0.000 0.898 6 Q HN 0.281 nan 8.270 nan 0.000 0.430 7 A N 1.135 123.783 122.820 -0.286 0.000 1.902 7 A HA -0.157 4.165 4.320 0.002 0.000 0.217 7 A C 2.080 179.485 177.584 -0.298 0.000 1.181 7 A CA 1.137 53.032 52.037 -0.235 0.000 0.623 7 A CB -0.458 18.429 19.000 -0.188 0.000 0.818 7 A HN 0.238 nan 8.150 nan 0.000 0.443 8 I N 0.091 120.353 120.570 -0.513 0.000 2.179 8 I HA -0.172 3.999 4.170 0.002 0.000 0.242 8 I C 2.547 178.372 176.117 -0.486 0.000 1.088 8 I CA 2.003 62.944 61.300 -0.598 0.000 1.357 8 I CB -1.908 35.550 38.000 -0.904 0.000 1.051 8 I HN 0.255 nan 8.210 nan 0.000 0.409 9 T N 0.548 114.864 114.554 -0.397 0.000 2.684 9 T HA -0.279 4.072 4.350 0.002 0.000 0.267 9 T C 1.853 176.502 174.700 -0.084 0.000 1.036 9 T CA 1.843 63.803 62.100 -0.235 0.000 1.148 9 T CB -0.287 68.473 68.868 -0.180 0.000 0.863 9 T HN 0.420 nan 8.240 nan 0.000 0.436 10 Q N 0.243 119.987 119.800 -0.094 0.000 2.050 10 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 10 Q C 2.377 178.401 176.000 0.040 0.000 0.980 10 Q CA 1.367 57.152 55.803 -0.030 0.000 0.840 10 Q CB -0.326 28.382 28.738 -0.050 0.000 0.898 10 Q HN 0.425 nan 8.270 nan 0.000 0.424 11 L N 0.221 121.473 121.223 0.049 0.000 2.012 11 L HA -0.165 4.177 4.340 0.002 0.000 0.210 11 L C 2.052 179.086 176.870 0.274 0.000 1.073 11 L CA 1.802 56.735 54.840 0.156 0.000 0.748 11 L CB -0.812 41.332 42.059 0.142 0.000 0.891 11 L HN 0.243 nan 8.230 nan 0.000 0.431 12 F N 0.258 120.188 119.950 -0.034 0.000 2.161 12 F HA -0.227 4.301 4.527 0.002 0.000 0.300 12 F C 2.624 178.420 175.800 -0.007 0.000 1.089 12 F CA 1.522 59.508 58.000 -0.024 0.000 1.282 12 F CB -1.042 37.933 39.000 -0.041 0.000 1.010 12 F HN 0.307 nan 8.300 nan 0.000 0.485 13 Q N -0.381 119.525 119.800 0.178 0.000 2.084 13 Q HA -0.224 4.117 4.340 0.002 0.000 0.202 13 Q C 1.966 178.004 176.000 0.064 0.000 0.978 13 Q CA 1.555 57.411 55.803 0.089 0.000 0.844 13 Q CB -0.442 28.328 28.738 0.052 0.000 0.898 13 Q HN 0.539 nan 8.270 nan 0.000 0.426 14 Q N -0.004 119.846 119.800 0.082 0.000 2.436 14 Q HA -0.004 4.337 4.340 0.002 0.000 0.209 14 Q C 1.320 177.388 176.000 0.113 0.000 0.965 14 Q CA 0.562 56.407 55.803 0.070 0.000 0.910 14 Q CB 0.260 29.048 28.738 0.083 0.000 0.980 14 Q HN 0.368 nan 8.270 nan 0.000 0.491 15 L N -0.703 120.576 121.223 0.093 0.000 2.728 15 L HA 0.186 4.528 4.340 0.002 0.000 0.238 15 L C 0.130 176.985 176.870 -0.025 0.000 1.143 15 L CA -0.228 54.637 54.840 0.041 0.000 0.937 15 L CB 0.514 42.549 42.059 -0.040 0.000 1.225 15 L HN -0.025 nan 8.230 nan 0.000 0.507 16 S N 0.899 116.594 115.700 -0.008 0.000 3.698 16 S HA -0.149 4.322 4.470 0.002 0.000 0.338 16 S C 0.121 174.686 174.600 -0.058 0.000 1.089 16 S CA 0.495 58.683 58.200 -0.020 0.000 0.991 16 S CB -1.675 61.513 63.200 -0.019 0.000 0.909 16 S HN 0.287 nan 8.310 nan 0.000 0.485 17 L N 1.886 123.052 121.223 -0.095 0.000 2.309 17 L HA 0.483 4.825 4.340 0.002 0.000 0.282 17 L C 0.961 177.824 176.870 -0.011 0.000 1.036 17 L CA -0.603 54.134 54.840 -0.172 0.000 0.806 17 L CB 1.567 43.280 42.059 -0.577 0.000 1.220 17 L HN 0.401 nan 8.230 nan 0.000 0.429 18 S N 2.715 118.421 115.700 0.010 0.000 2.560 18 S HA 0.310 4.782 4.470 0.002 0.000 0.284 18 S C -0.157 174.554 174.600 0.185 0.000 1.327 18 S CA -0.597 57.647 58.200 0.074 0.000 1.055 18 S CB 0.366 63.593 63.200 0.045 0.000 0.868 18 S HN 0.413 nan 8.310 nan 0.000 0.506 19 I N 3.636 124.300 120.570 0.157 0.000 2.363 19 I HA 0.226 4.397 4.170 0.002 0.000 0.292 19 I C -1.888 174.288 176.117 0.099 0.000 1.075 19 I CA -1.964 59.428 61.300 0.153 0.000 1.333 19 I CB 0.027 38.069 38.000 0.069 0.000 1.415 19 I HN 0.487 nan 8.210 nan 0.000 0.502 20 P HA 0.004 nan 4.420 nan 0.000 0.268 20 P C 0.233 177.554 177.300 0.035 0.000 1.208 20 P CA -0.152 62.992 63.100 0.072 0.000 0.777 20 P CB 0.656 32.401 31.700 0.076 0.000 0.875 21 D N -0.451 119.971 120.400 0.035 0.000 2.183 21 D HA -0.039 4.603 4.640 0.002 0.000 0.203 21 D C 0.128 176.442 176.300 0.024 0.000 0.969 21 D CA 1.454 55.470 54.000 0.027 0.000 0.842 21 D CB 0.127 40.943 40.800 0.026 0.000 0.957 21 D HN 0.337 nan 8.370 nan 0.000 0.484 22 T N 0.816 115.386 114.554 0.026 0.000 2.848 22 T HA 0.478 4.829 4.350 0.002 0.000 0.285 22 T C 0.100 174.814 174.700 0.025 0.000 0.995 22 T CA -0.503 61.614 62.100 0.028 0.000 0.970 22 T CB 2.137 71.024 68.868 0.032 0.000 0.976 22 T HN -0.147 nan 8.240 nan 0.000 0.441 23 I N 4.050 124.633 120.570 0.023 0.000 2.306 23 I HA 0.229 4.401 4.170 0.002 0.000 0.288 23 I C 0.962 177.134 176.117 0.092 0.000 1.036 23 I CA -0.726 60.584 61.300 0.017 0.000 1.221 23 I CB 0.761 38.741 38.000 -0.033 0.000 1.385 23 I HN 0.696 nan 8.210 nan 0.000 0.472 24 E N 7.398 127.655 120.200 0.096 0.000 2.392 24 E HA 0.181 4.532 4.350 0.002 0.000 0.259 24 E C -2.106 174.585 176.600 0.153 0.000 1.108 24 E CA -1.523 54.937 56.400 0.100 0.000 0.916 24 E CB 0.500 30.247 29.700 0.079 0.000 0.989 24 E HN 0.304 nan 8.360 nan 0.000 0.432 25 P HA -0.105 nan 4.420 nan 0.000 0.218 25 P C -0.291 176.951 177.300 -0.097 0.000 1.148 25 P CA 0.853 63.896 63.100 -0.095 0.000 0.822 25 P CB 0.229 31.865 31.700 -0.107 0.000 0.784 26 V N 1.216 121.152 119.914 0.037 0.000 2.325 26 V HA 0.194 4.316 4.120 0.002 0.000 0.280 26 V C 0.001 176.191 176.094 0.160 0.000 1.016 26 V CA -0.779 61.572 62.300 0.086 0.000 0.818 26 V CB 1.369 33.222 31.823 0.050 0.000 1.019 26 V HN -0.085 nan 8.190 nan 0.000 0.434 27 I N 3.890 124.594 120.570 0.224 0.000 2.395 27 I HA 0.417 4.588 4.170 0.002 0.000 0.289 27 I C 1.006 177.200 176.117 0.128 0.000 1.023 27 I CA 0.410 61.823 61.300 0.188 0.000 1.350 27 I CB 1.457 39.559 38.000 0.170 0.000 1.409 27 I HN 0.660 nan 8.210 nan 0.000 0.507 28 G N 5.922 114.785 108.800 0.104 0.000 2.335 28 G HA2 0.547 4.509 3.960 0.002 0.000 0.316 28 G HA3 0.547 4.509 3.960 0.002 0.000 0.316 28 G C -0.930 173.935 174.900 -0.058 0.000 1.129 28 G CA -0.237 44.834 45.100 -0.048 0.000 0.899 28 G HN 0.361 nan 8.290 nan 0.000 0.448 29 V N 2.514 122.332 119.914 -0.160 0.000 2.525 29 V HA 0.349 4.470 4.120 0.002 0.000 0.299 29 V C -0.309 175.689 176.094 -0.159 0.000 1.034 29 V CA -1.091 61.130 62.300 -0.133 0.000 0.863 29 V CB 1.800 33.567 31.823 -0.094 0.000 0.999 29 V HN 0.740 nan 8.190 nan 0.000 0.423 30 K N 4.267 124.589 120.400 -0.130 0.000 2.267 30 K HA 0.537 4.859 4.320 0.002 0.000 0.282 30 K C -0.998 175.561 176.600 -0.067 0.000 1.078 30 K CA -0.148 56.082 56.287 -0.095 0.000 0.903 30 K CB 1.127 33.577 32.500 -0.085 0.000 1.111 30 K HN 0.438 nan 8.250 nan 0.000 0.475 31 V N 5.685 125.589 119.914 -0.017 0.000 2.277 31 V HA 0.509 4.631 4.120 0.002 0.000 0.269 31 V C 1.004 177.154 176.094 0.093 0.000 1.036 31 V CA 0.283 62.590 62.300 0.011 0.000 0.821 31 V CB -0.047 31.772 31.823 -0.006 0.000 1.052 31 V HN 1.064 nan 8.190 nan 0.000 0.462 32 G N 5.248 114.063 108.800 0.026 0.000 2.543 32 G HA2 -0.271 3.690 3.960 0.002 0.000 0.286 32 G HA3 -0.271 3.690 3.960 0.002 0.000 0.286 32 G C 0.492 175.340 174.900 -0.086 0.000 1.153 32 G CA 0.565 45.669 45.100 0.007 0.000 0.968 32 G HN 0.617 nan 8.290 nan 0.000 0.544 33 E N 0.303 120.351 120.200 -0.253 0.000 2.476 33 E HA 0.337 4.689 4.350 0.002 0.000 0.196 33 E C -0.369 175.897 176.600 -0.556 0.000 1.029 33 E CA -0.179 55.965 56.400 -0.426 0.000 0.896 33 E CB 0.228 29.613 29.700 -0.525 0.000 1.012 33 E HN 0.283 nan 8.360 nan 0.000 0.475 34 F N 1.170 121.088 119.950 -0.053 0.000 2.388 34 F HA 0.417 4.946 4.527 0.003 0.000 0.358 34 F C 0.362 176.104 175.800 -0.096 0.000 1.122 34 F CA -1.148 56.816 58.000 -0.060 0.000 1.056 34 F CB 1.194 40.160 39.000 -0.056 0.000 1.155 34 F HN -0.175 nan 8.300 nan 0.000 0.461 35 A N 3.463 126.305 122.820 0.038 0.000 2.302 35 A HA 0.572 4.893 4.320 0.002 0.000 0.295 35 A C -0.599 176.869 177.584 -0.194 0.000 1.235 35 A CA -0.383 51.594 52.037 -0.100 0.000 0.876 35 A CB -0.282 18.673 19.000 -0.074 0.000 1.133 35 A HN 0.881 nan 8.150 nan 0.000 0.533 36 C N 1.809 120.910 119.300 -0.332 0.000 2.529 36 C HA 0.751 5.212 4.460 0.002 0.000 0.329 36 C C -0.098 174.475 174.990 -0.695 0.000 1.194 36 C CA -0.517 58.277 59.018 -0.373 0.000 1.779 36 C CB 0.851 28.482 27.740 -0.183 0.000 2.322 36 C HN 0.975 nan 8.230 nan 0.000 0.500 37 H N 0.603 119.413 119.070 -0.433 0.000 2.572 37 H HA 0.747 5.304 4.556 0.002 0.000 0.359 37 H C -0.792 174.292 175.328 -0.407 0.000 1.134 37 H CA -0.341 55.393 56.048 -0.523 0.000 1.187 37 H CB 1.069 30.248 29.762 -0.972 0.000 1.597 37 H HN 0.473 nan 8.280 nan 0.000 0.524 38 I N 1.865 122.418 120.570 -0.029 0.000 2.466 38 I HA 0.470 4.642 4.170 0.002 0.000 0.289 38 I C -0.162 176.107 176.117 0.254 0.000 1.026 38 I CA -0.364 61.004 61.300 0.113 0.000 1.078 38 I CB 2.190 40.276 38.000 0.142 0.000 1.249 38 I HN 0.528 nan 8.210 nan 0.000 0.429 39 T N 3.565 118.263 114.554 0.241 0.000 2.762 39 T HA 0.283 4.634 4.350 0.002 0.000 0.301 39 T C -1.680 173.032 174.700 0.019 0.000 1.299 39 T CA -0.567 61.559 62.100 0.043 0.000 1.005 39 T CB 1.997 70.864 68.868 -0.003 0.000 1.377 39 T HN 0.690 nan 8.240 nan 0.000 0.504 40 E N 1.582 121.606 120.200 -0.292 0.000 2.081 40 E HA 0.460 4.812 4.350 0.002 0.000 0.276 40 E C -1.500 175.114 176.600 0.023 0.000 0.950 40 E CA -0.475 55.871 56.400 -0.090 0.000 0.776 40 E CB 0.334 29.923 29.700 -0.185 0.000 1.094 40 E HN 0.655 nan 8.360 nan 0.000 0.402 41 H N 5.030 124.077 119.070 -0.039 0.000 3.184 41 H HA 0.266 4.824 4.556 0.003 0.000 0.317 41 H C -2.768 172.540 175.328 -0.033 0.000 1.065 41 H CA -1.215 54.804 56.048 -0.049 0.000 1.462 41 H CB 1.228 30.954 29.762 -0.060 0.000 2.037 41 H HN 0.397 nan 8.280 nan 0.000 0.431 42 P HA 0.115 nan 4.420 nan 0.000 0.293 42 P C -0.354 176.879 177.300 -0.112 0.000 1.298 42 P CA -0.567 62.317 63.100 -0.360 0.000 0.757 42 P CB 0.988 32.499 31.700 -0.315 0.000 1.262 43 V N -0.357 119.517 119.914 -0.067 0.000 2.720 43 V HA 0.201 4.322 4.120 0.002 0.000 0.307 43 V C 1.832 177.921 176.094 -0.009 0.000 1.071 43 V CA 1.829 64.115 62.300 -0.022 0.000 1.199 43 V CB -0.783 31.032 31.823 -0.013 0.000 0.900 43 V HN 1.104 nan 8.190 nan 0.000 0.494 44 G N 3.093 111.904 108.800 0.018 0.000 2.179 44 G HA2 -0.182 3.780 3.960 0.002 0.000 0.260 44 G HA3 -0.182 3.780 3.960 0.002 0.000 0.260 44 G C 0.020 174.944 174.900 0.039 0.000 0.977 44 G CA 0.066 45.184 45.100 0.030 0.000 0.641 44 G HN 0.640 nan 8.290 nan 0.000 0.533 45 Q N -0.136 119.689 119.800 0.041 0.000 2.323 45 Q HA 0.568 4.909 4.340 0.002 0.000 0.271 45 Q C -0.396 175.665 176.000 0.103 0.000 1.048 45 Q CA -0.721 55.119 55.803 0.062 0.000 0.792 45 Q CB 2.104 30.862 28.738 0.034 0.000 1.280 45 Q HN 0.249 nan 8.270 nan 0.000 0.441 46 I N 3.480 124.129 120.570 0.132 0.000 2.304 46 I HA 0.267 4.438 4.170 0.002 0.000 0.291 46 I C -0.133 176.097 176.117 0.189 0.000 1.018 46 I CA -0.691 60.716 61.300 0.178 0.000 1.260 46 I CB 0.851 38.952 38.000 0.168 0.000 1.390 46 I HN 0.451 nan 8.210 nan 0.000 0.475 47 L N 8.439 129.792 121.223 0.215 0.000 2.317 47 L HA 0.633 4.974 4.340 0.002 0.000 0.281 47 L C -0.741 176.298 176.870 0.281 0.000 1.024 47 L CA -0.074 54.927 54.840 0.268 0.000 0.810 47 L CB 1.388 43.604 42.059 0.262 0.000 1.240 47 L HN 0.493 nan 8.230 nan 0.000 0.427 48 M N 5.974 125.758 119.600 0.308 0.000 2.457 48 M HA 0.576 5.057 4.480 0.002 0.000 0.300 48 M C -1.406 175.105 176.300 0.350 0.000 1.141 48 M CA -0.503 54.919 55.300 0.202 0.000 0.901 48 M CB 2.099 34.766 32.600 0.112 0.000 1.687 48 M HN 0.635 nan 8.290 nan 0.000 0.449 49 F N -0.848 119.214 119.950 0.187 0.000 2.686 49 F HA 0.927 5.455 4.527 0.002 0.000 0.311 49 F C -1.004 174.901 175.800 0.176 0.000 1.128 49 F CA -0.764 57.354 58.000 0.198 0.000 0.946 49 F CB 1.796 40.910 39.000 0.190 0.000 1.336 49 F HN 0.514 nan 8.300 nan 0.000 0.457 50 T N 1.264 116.055 114.554 0.394 0.000 2.821 50 T HA 0.626 4.977 4.350 0.002 0.000 0.306 50 T C -2.210 172.642 174.700 0.254 0.000 1.313 50 T CA -0.560 61.700 62.100 0.268 0.000 1.012 50 T CB 1.411 70.359 68.868 0.133 0.000 1.298 50 T HN 0.673 nan 8.240 nan 0.000 0.502 51 L N 5.269 126.600 121.223 0.181 0.000 2.264 51 L HA 0.492 4.834 4.340 0.002 0.000 0.287 51 L C -1.745 175.199 176.870 0.124 0.000 1.039 51 L CA -1.782 53.114 54.840 0.094 0.000 0.829 51 L CB 0.777 42.826 42.059 -0.017 0.000 1.211 51 L HN 0.490 nan 8.230 nan 0.000 0.427 52 P HA 0.263 nan 4.420 nan 0.000 0.276 52 P C -0.781 176.596 177.300 0.128 0.000 1.252 52 P CA -0.565 62.620 63.100 0.142 0.000 0.802 52 P CB 1.175 32.930 31.700 0.091 0.000 1.035 53 S N 0.955 116.738 115.700 0.139 0.000 2.410 53 S HA 0.369 4.841 4.470 0.002 0.000 0.304 53 S C 0.300 174.962 174.600 0.103 0.000 1.095 53 S CA -0.566 57.701 58.200 0.111 0.000 1.089 53 S CB -0.185 63.071 63.200 0.093 0.000 0.968 53 S HN 0.258 nan 8.310 nan 0.000 0.480 54 L N 2.593 123.884 121.223 0.114 0.000 2.343 54 L HA 0.434 4.775 4.340 0.002 0.000 0.275 54 L C 0.473 177.398 176.870 0.093 0.000 1.056 54 L CA -0.799 54.106 54.840 0.109 0.000 0.804 54 L CB 0.766 42.919 42.059 0.156 0.000 1.203 54 L HN 0.506 nan 8.230 nan 0.000 0.440 55 D N 1.995 122.442 120.400 0.078 0.000 2.317 55 D HA 0.025 4.667 4.640 0.002 0.000 0.252 55 D C 0.532 176.871 176.300 0.064 0.000 1.174 55 D CA -0.192 53.847 54.000 0.066 0.000 0.866 55 D CB 1.044 41.881 40.800 0.062 0.000 1.127 55 D HN 0.450 nan 8.370 nan 0.000 0.467 56 N N 3.283 122.015 118.700 0.054 0.000 2.453 56 N HA -0.110 4.631 4.740 0.002 0.000 0.183 56 N C 0.765 176.294 175.510 0.032 0.000 1.041 56 N CA 0.516 53.592 53.050 0.043 0.000 0.900 56 N CB -0.047 38.462 38.487 0.036 0.000 0.961 56 N HN 0.578 nan 8.380 nan 0.000 0.443 57 N N 0.499 119.220 118.700 0.034 0.000 2.521 57 N HA -0.024 4.718 4.740 0.002 0.000 0.188 57 N C -0.614 174.915 175.510 0.031 0.000 1.146 57 N CA 0.159 53.225 53.050 0.028 0.000 0.893 57 N CB 0.266 38.769 38.487 0.026 0.000 0.975 57 N HN 0.117 nan 8.380 nan 0.000 0.451 58 D N 1.486 121.912 120.400 0.043 0.000 2.225 58 D HA 0.155 4.796 4.640 0.002 0.000 0.248 58 D C 0.135 176.457 176.300 0.037 0.000 1.096 58 D CA 0.238 54.268 54.000 0.050 0.000 0.863 58 D CB 1.242 42.092 40.800 0.084 0.000 1.156 58 D HN 0.139 nan 8.370 nan 0.000 0.450 59 E N 0.877 121.092 120.200 0.026 0.000 2.330 59 E HA 0.109 4.461 4.350 0.002 0.000 0.256 59 E C 1.434 178.044 176.600 0.016 0.000 1.146 59 E CA -0.702 55.706 56.400 0.012 0.000 0.945 59 E CB 1.283 30.985 29.700 0.002 0.000 1.182 59 E HN 0.319 nan 8.360 nan 0.000 0.480 60 K N 0.686 121.088 120.400 0.003 0.000 2.020 60 K HA -0.264 4.057 4.320 0.002 0.000 0.212 60 K C 1.543 178.150 176.600 0.011 0.000 1.050 60 K CA 1.750 58.041 56.287 0.006 0.000 0.929 60 K CB -0.203 32.292 32.500 -0.008 0.000 0.714 60 K HN 0.232 nan 8.250 nan 0.000 0.443 61 E N 0.790 120.989 120.200 -0.001 0.000 2.097 61 E HA -0.142 4.209 4.350 0.002 0.000 0.196 61 E C 2.167 178.753 176.600 -0.023 0.000 1.000 61 E CA 2.109 58.501 56.400 -0.013 0.000 0.804 61 E CB -0.672 29.016 29.700 -0.020 0.000 0.740 61 E HN 0.433 nan 8.360 nan 0.000 0.454 62 T N 0.632 115.178 114.554 -0.013 0.000 2.777 62 T HA -0.060 4.291 4.350 0.002 0.000 0.266 62 T C 1.849 176.558 174.700 0.015 0.000 1.040 62 T CA 0.873 62.956 62.100 -0.029 0.000 1.141 62 T CB -0.189 68.684 68.868 0.008 0.000 0.868 62 T HN 0.059 nan 8.240 nan 0.000 0.444 63 L N 0.312 121.599 121.223 0.107 0.000 2.072 63 L HA 0.046 4.387 4.340 0.002 0.000 0.205 63 L C 2.449 179.432 176.870 0.188 0.000 1.079 63 L CA 1.000 55.979 54.840 0.232 0.000 0.752 63 L CB -0.543 41.605 42.059 0.149 0.000 0.906 63 L HN 0.232 nan 8.230 nan 0.000 0.436 64 L N -0.902 120.369 121.223 0.080 0.000 2.131 64 L HA -0.169 4.172 4.340 0.002 0.000 0.210 64 L C 2.665 179.538 176.870 0.006 0.000 1.092 64 L CA 0.732 55.601 54.840 0.049 0.000 0.759 64 L CB -0.453 41.621 42.059 0.025 0.000 0.903 64 L HN 0.201 nan 8.230 nan 0.000 0.435 65 S N -1.363 114.302 115.700 -0.058 0.000 2.400 65 S HA -0.183 4.288 4.470 0.002 0.000 0.232 65 S C 1.785 176.286 174.600 -0.165 0.000 1.025 65 S CA 0.856 58.969 58.200 -0.144 0.000 0.993 65 S CB -0.410 62.661 63.200 -0.215 0.000 0.808 65 S HN 0.482 nan 8.310 nan 0.000 0.478 66 H N 1.317 120.362 119.070 -0.042 0.000 2.489 66 H HA 0.093 4.651 4.556 0.003 0.000 0.293 66 H C 1.072 176.359 175.328 -0.068 0.000 1.066 66 H CA 0.881 56.899 56.048 -0.050 0.000 1.305 66 H CB -0.132 29.611 29.762 -0.033 0.000 1.386 66 H HN 0.325 nan 8.280 nan 0.000 0.551 67 N N 0.852 119.578 118.700 0.045 0.000 2.322 67 N HA -0.000 4.741 4.740 0.002 0.000 0.194 67 N C 0.470 175.955 175.510 -0.043 0.000 1.126 67 N CA -0.082 52.964 53.050 -0.007 0.000 0.845 67 N CB 0.152 38.645 38.487 0.009 0.000 0.976 67 N HN 0.210 nan 8.380 nan 0.000 0.475 68 I N 2.076 122.583 120.570 -0.104 0.000 2.692 68 I HA 0.041 4.212 4.170 0.002 0.000 0.284 68 I C 0.206 176.190 176.117 -0.221 0.000 1.159 68 I CA -0.890 60.267 61.300 -0.239 0.000 1.423 68 I CB 0.038 37.835 38.000 -0.339 0.000 1.380 68 I HN -0.014 nan 8.210 nan 0.000 0.580 69 F N 5.705 125.644 119.950 -0.019 0.000 2.539 69 F HA 0.560 5.089 4.527 0.002 0.000 0.340 69 F C 0.576 176.365 175.800 -0.018 0.000 1.185 69 F CA 0.002 57.989 58.000 -0.021 0.000 1.333 69 F CB -0.371 38.621 39.000 -0.013 0.000 1.152 69 F HN 0.586 nan 8.300 nan 0.000 0.602 70 S N 0.620 116.466 115.700 0.244 0.000 2.903 70 S HA 0.285 4.756 4.470 0.002 0.000 0.314 70 S C 0.223 174.914 174.600 0.151 0.000 1.177 70 S CA -0.251 58.039 58.200 0.149 0.000 0.859 70 S CB 1.170 64.397 63.200 0.044 0.000 1.265 70 S HN 0.878 nan 8.310 nan 0.000 0.584 71 Q N -0.174 119.679 119.800 0.088 0.000 2.432 71 Q HA 0.204 4.545 4.340 0.002 0.000 0.205 71 Q C -0.524 175.502 176.000 0.044 0.000 0.945 71 Q CA 0.496 56.337 55.803 0.063 0.000 0.924 71 Q CB -0.211 28.555 28.738 0.046 0.000 1.016 71 Q HN 0.569 nan 8.270 nan 0.000 0.503 72 D N 1.584 122.008 120.400 0.040 0.000 2.392 72 D HA 0.129 4.771 4.640 0.002 0.000 0.228 72 D C 0.959 177.274 176.300 0.026 0.000 1.074 72 D CA -0.668 53.349 54.000 0.027 0.000 0.838 72 D CB 1.209 42.019 40.800 0.017 0.000 1.067 72 D HN 0.365 nan 8.370 nan 0.000 0.511 73 I N 0.904 121.489 120.570 0.025 0.000 3.176 73 I HA -0.032 4.140 4.170 0.002 0.000 0.275 73 I C 0.977 177.101 176.117 0.013 0.000 1.298 73 I CA 0.555 61.868 61.300 0.023 0.000 1.445 73 I CB -0.003 38.014 38.000 0.028 0.000 1.075 73 I HN 0.247 nan 8.210 nan 0.000 0.482 74 L N 1.154 122.383 121.223 0.009 0.000 2.592 74 L HA 0.203 4.544 4.340 0.002 0.000 0.227 74 L C 1.085 177.938 176.870 -0.028 0.000 1.127 74 L CA -0.027 54.814 54.840 0.002 0.000 0.884 74 L CB -0.336 41.731 42.059 0.014 0.000 1.065 74 L HN 0.184 nan 8.230 nan 0.000 0.457 75 K N 3.409 123.788 120.400 -0.035 0.000 2.436 75 K HA 0.090 4.412 4.320 0.002 0.000 0.282 75 K C -2.067 174.463 176.600 -0.117 0.000 1.044 75 K CA -1.386 54.867 56.287 -0.056 0.000 1.028 75 K CB 0.646 33.124 32.500 -0.036 0.000 0.919 75 K HN -0.114 nan 8.250 nan 0.000 0.474 76 P HA 0.051 nan 4.420 nan 0.000 0.271 76 P C -0.513 176.604 177.300 -0.305 0.000 1.218 76 P CA -0.215 62.752 63.100 -0.221 0.000 0.780 76 P CB 0.675 32.288 31.700 -0.145 0.000 0.901 77 I N 2.936 123.158 120.570 -0.579 0.000 2.359 77 I HA 0.239 4.411 4.170 0.002 0.000 0.294 77 I C 0.491 176.399 176.117 -0.349 0.000 0.987 77 I CA -1.021 59.940 61.300 -0.566 0.000 1.225 77 I CB 1.024 38.418 38.000 -1.010 0.000 1.366 77 I HN 0.279 nan 8.210 nan 0.000 0.466 78 L N 7.389 128.546 121.223 -0.109 0.000 2.275 78 L HA 0.527 4.869 4.340 0.002 0.000 0.288 78 L C 0.266 177.218 176.870 0.137 0.000 1.046 78 L CA 0.553 55.408 54.840 0.025 0.000 0.805 78 L CB 0.888 42.966 42.059 0.032 0.000 1.193 78 L HN 0.828 nan 8.230 nan 0.000 0.426 79 S N 4.015 119.855 115.700 0.233 0.000 2.794 79 S HA 0.642 5.113 4.470 0.002 0.000 0.299 79 S C -1.432 173.364 174.600 0.327 0.000 1.179 79 S CA -0.830 57.551 58.200 0.302 0.000 0.838 79 S CB 1.356 64.794 63.200 0.398 0.000 1.206 79 S HN 0.758 nan 8.310 nan 0.000 0.523 80 W N 1.551 122.917 121.300 0.110 0.000 2.998 80 W HA 0.437 5.097 4.660 0.001 0.000 0.335 80 W C -2.161 174.390 176.519 0.053 0.000 1.110 80 W CA -0.404 56.989 57.345 0.080 0.000 1.230 80 W CB 1.961 31.459 29.460 0.062 0.000 1.405 80 W HN 0.952 nan 8.180 nan 0.000 0.493 81 D N 3.349 123.587 120.400 -0.269 0.000 2.428 81 D HA 0.101 4.743 4.640 0.002 0.000 0.221 81 D C 0.999 177.295 176.300 -0.008 0.000 1.123 81 D CA 0.219 54.147 54.000 -0.120 0.000 0.869 81 D CB 1.179 41.863 40.800 -0.193 0.000 1.032 81 D HN 0.206 nan 8.370 nan 0.000 0.506 82 E N 2.449 122.780 120.200 0.218 0.000 2.153 82 E HA -0.096 4.255 4.350 0.002 0.000 0.194 82 E C 1.918 178.598 176.600 0.132 0.000 0.988 82 E CA 0.649 57.212 56.400 0.271 0.000 0.811 82 E CB 0.097 29.915 29.700 0.196 0.000 0.746 82 E HN 0.447 nan 8.360 nan 0.000 0.466 83 V N 0.301 120.249 119.914 0.057 0.000 2.358 83 V HA -0.152 3.969 4.120 0.002 0.000 0.246 83 V C 2.219 178.323 176.094 0.016 0.000 1.047 83 V CA 2.004 64.318 62.300 0.024 0.000 1.035 83 V CB -0.622 31.197 31.823 -0.006 0.000 0.658 83 V HN 0.319 nan 8.190 nan 0.000 0.452 84 G N -1.349 107.452 108.800 0.001 0.000 3.088 84 G HA2 0.362 4.323 3.960 0.002 0.000 0.217 84 G HA3 0.362 4.323 3.960 0.002 0.000 0.217 84 G C 1.112 175.971 174.900 -0.067 0.000 1.159 84 G CA 0.490 45.600 45.100 0.016 0.000 0.760 84 G HN 0.985 nan 8.290 nan 0.000 0.550 85 G N 0.540 109.303 108.800 -0.062 0.000 2.314 85 G HA2 -0.227 3.735 3.960 0.002 0.000 0.292 85 G HA3 -0.227 3.735 3.960 0.002 0.000 0.292 85 G C -0.226 174.384 174.900 -0.483 0.000 1.059 85 G CA 0.178 45.240 45.100 -0.064 0.000 0.982 85 G HN 0.625 nan 8.290 nan 0.000 0.505 86 H N -0.480 118.139 119.070 -0.752 0.000 2.851 86 H HA 0.428 4.985 4.556 0.002 0.000 0.372 86 H C -2.546 171.965 175.328 -1.361 0.000 1.158 86 H CA -1.392 54.142 56.048 -0.855 0.000 1.159 86 H CB 2.853 32.372 29.762 -0.404 0.000 1.757 86 H HN 0.193 nan 8.280 nan 0.000 0.546 87 P HA 0.181 nan 4.420 nan 0.000 0.282 87 P C -0.646 176.555 177.300 -0.165 0.000 1.249 87 P CA -0.492 62.325 63.100 -0.471 0.000 0.806 87 P CB 1.735 33.418 31.700 -0.029 0.000 0.984 88 V N 3.696 123.602 119.914 -0.013 0.000 2.577 88 V HA 0.290 4.412 4.120 0.002 0.000 0.303 88 V C -0.137 176.095 176.094 0.230 0.000 1.042 88 V CA -0.720 61.631 62.300 0.084 0.000 0.872 88 V CB 1.826 33.655 31.823 0.010 0.000 0.998 88 V HN 0.412 nan 8.190 nan 0.000 0.423 89 L N 6.955 128.315 121.223 0.229 0.000 2.296 89 L HA 0.825 5.166 4.340 0.002 0.000 0.286 89 L C -0.902 176.157 176.870 0.314 0.000 1.023 89 L CA 0.042 54.985 54.840 0.172 0.000 0.812 89 L CB 1.117 43.214 42.059 0.064 0.000 1.223 89 L HN 0.806 nan 8.230 nan 0.000 0.421 90 W N 4.206 125.562 121.300 0.093 0.000 3.118 90 W HA 0.576 5.237 4.660 0.002 0.000 0.328 90 W C -1.656 174.918 176.519 0.092 0.000 1.239 90 W CA -0.898 56.526 57.345 0.132 0.000 1.176 90 W CB 1.168 30.721 29.460 0.154 0.000 1.433 90 W HN 0.672 nan 8.180 nan 0.000 0.562 91 N N 1.282 120.180 118.700 0.330 0.000 2.647 91 N HA 0.746 5.488 4.740 0.002 0.000 0.266 91 N C -1.670 174.059 175.510 0.363 0.000 1.373 91 N CA -0.932 52.211 53.050 0.155 0.000 0.807 91 N CB 2.667 41.168 38.487 0.024 0.000 1.513 91 N HN 0.682 nan 8.380 nan 0.000 0.505 92 R N -0.641 120.022 120.500 0.273 0.000 2.643 92 R HA 0.404 4.746 4.340 0.002 0.000 0.269 92 R C -1.876 174.523 176.300 0.164 0.000 1.037 92 R CA -0.479 55.782 56.100 0.268 0.000 0.894 92 R CB 1.629 32.157 30.300 0.382 0.000 1.238 92 R HN 0.914 nan 8.270 nan 0.000 0.459 93 Q N 2.484 122.364 119.800 0.134 0.000 2.435 93 Q HA 0.543 4.884 4.340 0.002 0.000 0.282 93 Q C -2.930 173.120 176.000 0.084 0.000 1.020 93 Q CA -2.264 53.596 55.803 0.095 0.000 0.820 93 Q CB 3.038 31.822 28.738 0.077 0.000 1.436 93 Q HN 0.293 nan 8.270 nan 0.000 0.395 94 P HA -0.047 nan 4.420 nan 0.000 0.266 94 P C 0.046 177.379 177.300 0.055 0.000 1.195 94 P CA -0.265 62.867 63.100 0.054 0.000 0.768 94 P CB 0.518 32.242 31.700 0.040 0.000 0.838 95 L N 3.867 125.124 121.223 0.057 0.000 2.240 95 L HA -0.067 4.275 4.340 0.002 0.000 0.211 95 L C 1.520 178.413 176.870 0.039 0.000 1.106 95 L CA 1.785 56.660 54.840 0.059 0.000 0.793 95 L CB -1.133 40.971 42.059 0.075 0.000 0.927 95 L HN 0.351 nan 8.230 nan 0.000 0.446 96 N N -1.842 116.879 118.700 0.034 0.000 2.467 96 N HA -0.036 4.705 4.740 0.002 0.000 0.184 96 N C 0.534 176.058 175.510 0.022 0.000 1.106 96 N CA 0.804 53.870 53.050 0.026 0.000 0.892 96 N CB -0.118 38.383 38.487 0.025 0.000 0.969 96 N HN 0.236 nan 8.380 nan 0.000 0.454 97 S N 0.578 116.293 115.700 0.026 0.000 2.204 97 S HA 0.378 4.849 4.470 0.002 0.000 0.147 97 S C -0.923 173.695 174.600 0.029 0.000 1.711 97 S CA -0.825 57.389 58.200 0.024 0.000 1.274 97 S CB -0.801 62.414 63.200 0.024 0.000 1.257 97 S HN 0.199 nan 8.310 nan 0.000 0.404 98 L N 2.718 123.957 121.223 0.026 0.000 2.290 98 L HA 0.396 4.738 4.340 0.002 0.000 0.284 98 L C 0.668 177.555 176.870 0.029 0.000 1.078 98 L CA -0.722 54.136 54.840 0.030 0.000 0.815 98 L CB 0.676 42.750 42.059 0.025 0.000 1.162 98 L HN 0.531 nan 8.230 nan 0.000 0.435 99 D N 5.153 125.574 120.400 0.036 0.000 2.520 99 D HA -0.142 4.500 4.640 0.002 0.000 0.243 99 D C 0.456 176.777 176.300 0.035 0.000 1.160 99 D CA 0.555 54.576 54.000 0.035 0.000 0.877 99 D CB 0.424 41.248 40.800 0.041 0.000 1.150 99 D HN 0.604 nan 8.370 nan 0.000 0.494 100 N N 3.437 122.151 118.700 0.024 0.000 2.725 100 N HA -0.236 4.506 4.740 0.002 0.000 0.249 100 N C -0.561 174.956 175.510 0.012 0.000 1.103 100 N CA 0.710 53.769 53.050 0.015 0.000 0.707 100 N CB -1.184 37.315 38.487 0.019 0.000 1.043 100 N HN 0.671 nan 8.380 nan 0.000 0.553 101 N N -0.858 117.850 118.700 0.012 0.000 2.699 101 N HA -0.211 4.531 4.740 0.002 0.000 0.256 101 N C -0.347 175.168 175.510 0.008 0.000 0.993 101 N CA 1.673 54.727 53.050 0.006 0.000 0.759 101 N CB -0.877 37.609 38.487 -0.003 0.000 0.906 101 N HN 0.708 nan 8.380 nan 0.000 0.541 102 S N -1.207 114.509 115.700 0.025 0.000 2.627 102 S HA 0.474 4.945 4.470 0.002 0.000 0.268 102 S C 0.110 174.748 174.600 0.064 0.000 1.130 102 S CA -0.798 57.427 58.200 0.042 0.000 0.819 102 S CB 0.466 63.702 63.200 0.059 0.000 1.100 102 S HN 0.101 nan 8.310 nan 0.000 0.465 103 L N 1.899 123.166 121.223 0.075 0.000 2.616 103 L HA 0.257 4.599 4.340 0.002 0.000 0.229 103 L C 1.811 178.733 176.870 0.088 0.000 1.110 103 L CA 0.126 55.006 54.840 0.067 0.000 0.884 103 L CB -0.359 41.721 42.059 0.036 0.000 1.115 103 L HN 0.839 nan 8.230 nan 0.000 0.481 104 Y N 1.698 122.001 120.300 0.006 0.000 2.069 104 Y HA -0.362 4.189 4.550 0.003 0.000 0.278 104 Y C 2.597 178.497 175.900 -0.000 0.000 1.175 104 Y CA 2.456 60.558 58.100 0.003 0.000 1.134 104 Y CB -0.342 38.118 38.460 -0.000 0.000 0.965 104 Y HN 0.061 nan 8.280 nan 0.000 0.498 105 T N 0.098 114.791 114.554 0.232 0.000 2.788 105 T HA -0.256 4.095 4.350 0.002 0.000 0.268 105 T C 1.801 176.518 174.700 0.028 0.000 1.044 105 T CA 1.569 63.750 62.100 0.135 0.000 1.139 105 T CB -0.317 68.624 68.868 0.121 0.000 0.867 105 T HN 0.497 nan 8.240 nan 0.000 0.454 106 Q N 0.098 119.914 119.800 0.027 0.000 2.084 106 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 106 Q C 2.283 178.265 176.000 -0.029 0.000 0.978 106 Q CA 1.183 56.993 55.803 0.013 0.000 0.844 106 Q CB -0.229 28.534 28.738 0.041 0.000 0.898 106 Q HN 0.379 nan 8.270 nan 0.000 0.426 107 L N 1.037 122.217 121.223 -0.071 0.000 2.056 107 L HA -0.139 4.203 4.340 0.002 0.000 0.207 107 L C 2.154 178.922 176.870 -0.171 0.000 1.078 107 L CA 2.178 56.943 54.840 -0.124 0.000 0.749 107 L CB -0.543 41.414 42.059 -0.170 0.000 0.901 107 L HN 0.310 nan 8.230 nan 0.000 0.433 108 E N -1.183 118.888 120.200 -0.214 0.000 2.110 108 E HA -0.236 4.116 4.350 0.002 0.000 0.193 108 E C 2.082 178.610 176.600 -0.120 0.000 0.988 108 E CA 1.267 57.553 56.400 -0.190 0.000 0.804 108 E CB -0.015 29.589 29.700 -0.159 0.000 0.745 108 E HN 0.393 nan 8.360 nan 0.000 0.458 109 M N 0.253 119.803 119.600 -0.083 0.000 2.229 109 M HA -0.102 4.379 4.480 0.002 0.000 0.264 109 M C 2.322 178.564 176.300 -0.097 0.000 1.063 109 M CA 0.781 56.040 55.300 -0.069 0.000 1.114 109 M CB -0.709 31.869 32.600 -0.038 0.000 1.387 109 M HN 0.265 nan 8.290 nan 0.000 0.420 110 L N 0.679 121.841 121.223 -0.102 0.000 2.027 110 L HA -0.104 4.238 4.340 0.002 0.000 0.206 110 L C 2.474 179.218 176.870 -0.209 0.000 1.074 110 L CA 1.501 56.273 54.840 -0.114 0.000 0.745 110 L CB -0.851 41.167 42.059 -0.069 0.000 0.898 110 L HN 0.206 nan 8.230 nan 0.000 0.433 111 V N -2.532 117.230 119.914 -0.253 0.000 2.407 111 V HA -0.280 3.841 4.120 0.002 0.000 0.248 111 V C 2.214 178.046 176.094 -0.436 0.000 1.055 111 V CA 1.862 63.901 62.300 -0.435 0.000 1.049 111 V CB -1.230 30.406 31.823 -0.312 0.000 0.662 111 V HN 0.642 nan 8.190 nan 0.000 0.455 112 Q N 1.149 120.801 119.800 -0.246 0.000 2.119 112 Q HA -0.014 4.328 4.340 0.002 0.000 0.201 112 Q C 2.406 178.299 176.000 -0.177 0.000 0.972 112 Q CA 1.625 57.323 55.803 -0.175 0.000 0.847 112 Q CB -0.571 28.108 28.738 -0.100 0.000 0.903 112 Q HN 0.771 nan 8.270 nan 0.000 0.433 113 G N 0.707 109.397 108.800 -0.182 0.000 2.422 113 G HA2 -0.179 3.783 3.960 0.002 0.000 0.218 113 G HA3 -0.179 3.783 3.960 0.002 0.000 0.218 113 G C 1.467 176.245 174.900 -0.204 0.000 1.140 113 G CA 0.782 45.786 45.100 -0.159 0.000 0.775 113 G HN 0.400 nan 8.290 nan 0.000 0.545 114 A N 1.014 123.641 122.820 -0.322 0.000 1.897 114 A HA 0.051 4.372 4.320 0.002 0.000 0.215 114 A C 2.134 179.566 177.584 -0.254 0.000 1.181 114 A CA 1.722 53.543 52.037 -0.360 0.000 0.620 114 A CB -0.331 18.214 19.000 -0.757 0.000 0.821 114 A HN 0.427 nan 8.150 nan 0.000 0.443 115 E N -0.579 119.413 120.200 -0.346 0.000 2.085 115 E HA -0.220 4.132 4.350 0.002 0.000 0.194 115 E C 2.288 178.892 176.600 0.007 0.000 0.994 115 E CA 1.086 57.465 56.400 -0.035 0.000 0.801 115 E CB -0.228 29.446 29.700 -0.042 0.000 0.743 115 E HN 0.548 nan 8.360 nan 0.000 0.453 116 R N 1.083 121.555 120.500 -0.047 0.000 2.081 116 R HA -0.132 4.210 4.340 0.002 0.000 0.235 116 R C 2.314 178.608 176.300 -0.010 0.000 1.131 116 R CA 1.044 57.136 56.100 -0.012 0.000 0.960 116 R CB -0.248 30.044 30.300 -0.014 0.000 0.856 116 R HN 0.195 nan 8.270 nan 0.000 0.436 117 L N 0.815 121.998 121.223 -0.067 0.000 2.265 117 L HA -0.119 4.223 4.340 0.002 0.000 0.215 117 L C 1.555 178.440 176.870 0.025 0.000 1.117 117 L CA 0.845 55.642 54.840 -0.071 0.000 0.782 117 L CB -0.302 41.690 42.059 -0.111 0.000 0.914 117 L HN 0.340 nan 8.230 nan 0.000 0.441 118 Q N 0.000 119.841 119.800 0.069 0.000 2.315 118 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 118 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 118 Q CB 0.000 28.828 28.738 0.151 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481