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_H DATA FIRST_RESID 2 DATA SEQUENCE YSFEQAITQL FQQLSLSIPD TIEPVIGVKV GEFACHITEH PVGQILMFTL DATA SEQUENCE PSLDNNDEKE TLLSHNIFSQ DILKPILSWD EVGGHPVLWN RQPLNSLDNN DATA SEQUENCE SLYTQLEMLV QGAERLQ 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.923 175.900 0.038 0.000 1.272 2 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 2 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 3 S N 0.248 116.083 115.700 0.224 0.000 2.689 3 S HA 0.529 4.999 4.470 -0.001 0.000 0.306 3 S C 0.212 174.938 174.600 0.210 0.000 1.104 3 S CA -0.681 57.626 58.200 0.177 0.000 0.973 3 S CB 1.426 64.696 63.200 0.117 0.000 1.121 3 S HN 0.658 nan 8.310 nan 0.000 0.523 4 F N 1.733 121.721 119.950 0.063 0.000 2.095 4 F HA -0.044 4.482 4.527 -0.001 0.000 0.298 4 F C 2.049 177.864 175.800 0.026 0.000 1.104 4 F CA 2.180 60.205 58.000 0.041 0.000 1.232 4 F CB -0.628 38.388 39.000 0.026 0.000 0.987 4 F HN 0.722 nan 8.300 nan 0.000 0.475 5 E N 0.276 120.491 120.200 0.025 0.000 2.085 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.194 5 E C 2.195 178.725 176.600 -0.117 0.000 0.994 5 E CA 1.880 58.221 56.400 -0.099 0.000 0.801 5 E CB -0.457 29.247 29.700 0.008 0.000 0.743 5 E HN 0.595 nan 8.360 nan 0.000 0.453 6 Q N -0.191 119.606 119.800 -0.005 0.000 2.119 6 Q HA -0.032 4.307 4.340 -0.001 0.000 0.201 6 Q C 2.223 178.294 176.000 0.119 0.000 0.972 6 Q CA 1.215 57.050 55.803 0.053 0.000 0.847 6 Q CB -0.173 28.615 28.738 0.083 0.000 0.903 6 Q HN 0.294 nan 8.270 nan 0.000 0.433 7 A N 1.371 124.250 122.820 0.098 0.000 1.858 7 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 7 A C 2.056 179.556 177.584 -0.140 0.000 1.190 7 A CA 1.114 53.131 52.037 -0.034 0.000 0.617 7 A CB -0.493 18.418 19.000 -0.150 0.000 0.827 7 A HN 0.226 nan 8.150 nan 0.000 0.443 8 I N 0.278 120.647 120.570 -0.334 0.000 2.208 8 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 8 I C 2.525 178.468 176.117 -0.289 0.000 1.097 8 I CA 2.076 63.137 61.300 -0.398 0.000 1.363 8 I CB -1.961 35.611 38.000 -0.714 0.000 1.051 8 I HN 0.259 nan 8.210 nan 0.000 0.413 9 T N 0.245 114.656 114.554 -0.239 0.000 2.746 9 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 9 T C 1.886 176.591 174.700 0.008 0.000 1.039 9 T CA 1.500 63.517 62.100 -0.138 0.000 1.142 9 T CB -0.226 68.587 68.868 -0.092 0.000 0.866 9 T HN 0.383 nan 8.240 nan 0.000 0.444 10 Q N 0.028 119.854 119.800 0.042 0.000 2.079 10 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 10 Q C 2.313 178.386 176.000 0.121 0.000 0.974 10 Q CA 1.047 56.907 55.803 0.095 0.000 0.840 10 Q CB -0.224 28.601 28.738 0.145 0.000 0.898 10 Q HN 0.392 nan 8.270 nan 0.000 0.430 11 L N 0.016 121.312 121.223 0.122 0.000 1.989 11 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 11 L C 1.903 178.932 176.870 0.265 0.000 1.071 11 L CA 1.810 56.760 54.840 0.184 0.000 0.749 11 L CB -0.787 41.369 42.059 0.162 0.000 0.890 11 L HN 0.199 nan 8.230 nan 0.000 0.431 12 F N 0.202 120.142 119.950 -0.016 0.000 2.161 12 F HA -0.213 4.313 4.527 -0.001 0.000 0.300 12 F C 2.642 178.447 175.800 0.009 0.000 1.089 12 F CA 1.560 59.551 58.000 -0.014 0.000 1.282 12 F CB -0.864 38.119 39.000 -0.029 0.000 1.010 12 F HN 0.295 nan 8.300 nan 0.000 0.485 13 Q N -0.584 119.341 119.800 0.209 0.000 2.119 13 Q HA -0.205 4.135 4.340 -0.001 0.000 0.201 13 Q C 2.094 178.154 176.000 0.100 0.000 0.972 13 Q CA 1.335 57.212 55.803 0.123 0.000 0.847 13 Q CB -0.287 28.507 28.738 0.093 0.000 0.903 13 Q HN 0.528 nan 8.270 nan 0.000 0.433 14 Q N 0.122 119.998 119.800 0.127 0.000 2.230 14 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 14 Q C 1.564 177.664 176.000 0.166 0.000 0.963 14 Q CA 0.725 56.612 55.803 0.140 0.000 0.866 14 Q CB 0.186 29.045 28.738 0.201 0.000 0.931 14 Q HN 0.358 nan 8.270 nan 0.000 0.452 15 L N -0.154 121.137 121.223 0.113 0.000 2.592 15 L HA 0.118 4.457 4.340 -0.001 0.000 0.227 15 L C 0.216 177.073 176.870 -0.022 0.000 1.127 15 L CA -0.193 54.660 54.840 0.022 0.000 0.884 15 L CB 0.219 42.208 42.059 -0.118 0.000 1.065 15 L HN 0.019 nan 8.230 nan 0.000 0.457 16 S N 0.698 116.406 115.700 0.012 0.000 3.698 16 S HA -0.142 4.328 4.470 -0.001 0.000 0.338 16 S C 0.125 174.708 174.600 -0.030 0.000 1.089 16 S CA 0.435 58.636 58.200 0.002 0.000 0.991 16 S CB -1.608 61.592 63.200 -0.001 0.000 0.909 16 S HN 0.290 nan 8.310 nan 0.000 0.485 17 L N 1.732 122.926 121.223 -0.049 0.000 2.322 17 L HA 0.490 4.829 4.340 -0.001 0.000 0.279 17 L C 0.949 177.856 176.870 0.062 0.000 1.036 17 L CA -0.652 54.132 54.840 -0.093 0.000 0.807 17 L CB 1.575 43.383 42.059 -0.419 0.000 1.226 17 L HN 0.411 nan 8.230 nan 0.000 0.433 18 S N 2.599 118.336 115.700 0.062 0.000 2.537 18 S HA 0.278 4.747 4.470 -0.001 0.000 0.286 18 S C -0.176 174.548 174.600 0.208 0.000 1.299 18 S CA -0.574 57.687 58.200 0.102 0.000 1.067 18 S CB 0.085 63.324 63.200 0.064 0.000 0.864 18 S HN 0.395 nan 8.310 nan 0.000 0.494 19 I N 3.987 124.650 120.570 0.155 0.000 2.396 19 I HA 0.218 4.387 4.170 -0.001 0.000 0.289 19 I C -1.884 174.267 176.117 0.057 0.000 1.056 19 I CA -2.005 59.366 61.300 0.118 0.000 1.365 19 I CB 0.082 38.108 38.000 0.044 0.000 1.407 19 I HN 0.465 nan 8.210 nan 0.000 0.509 20 P HA -0.040 nan 4.420 nan 0.000 0.265 20 P C 0.588 177.880 177.300 -0.013 0.000 1.193 20 P CA -0.097 63.008 63.100 0.009 0.000 0.765 20 P CB 0.617 32.301 31.700 -0.026 0.000 0.823 21 D N 1.195 121.596 120.400 0.003 0.000 2.149 21 D HA -0.094 4.546 4.640 -0.001 0.000 0.198 21 D C -0.193 176.102 176.300 -0.009 0.000 0.990 21 D CA 1.357 55.357 54.000 -0.001 0.000 0.839 21 D CB 0.346 41.150 40.800 0.006 0.000 0.948 21 D HN 0.305 nan 8.370 nan 0.000 0.460 22 T N 0.607 115.156 114.554 -0.008 0.000 2.881 22 T HA 0.429 4.779 4.350 -0.001 0.000 0.291 22 T C 0.074 174.765 174.700 -0.016 0.000 0.990 22 T CA -0.553 61.543 62.100 -0.007 0.000 0.976 22 T CB 1.980 70.852 68.868 0.006 0.000 0.970 22 T HN -0.074 nan 8.240 nan 0.000 0.438 23 I N 4.004 124.558 120.570 -0.026 0.000 2.294 23 I HA 0.148 4.317 4.170 -0.001 0.000 0.295 23 I C 0.746 176.897 176.117 0.058 0.000 1.098 23 I CA -0.625 60.653 61.300 -0.036 0.000 1.277 23 I CB 0.387 38.333 38.000 -0.090 0.000 1.434 23 I HN 0.457 nan 8.210 nan 0.000 0.498 24 E N 8.662 128.903 120.200 0.068 0.000 2.408 24 E HA 0.051 4.401 4.350 -0.001 0.000 0.259 24 E C -1.351 175.352 176.600 0.171 0.000 1.110 24 E CA -1.660 54.796 56.400 0.093 0.000 0.929 24 E CB 0.173 29.916 29.700 0.072 0.000 0.971 24 E HN 0.376 nan 8.360 nan 0.000 0.438 25 P HA -0.071 nan 4.420 nan 0.000 0.222 25 P C 0.204 177.467 177.300 -0.062 0.000 1.147 25 P CA 0.801 63.871 63.100 -0.049 0.000 0.790 25 P CB 0.438 32.087 31.700 -0.086 0.000 0.780 26 V N 2.075 122.034 119.914 0.076 0.000 2.409 26 V HA 0.236 4.356 4.120 -0.001 0.000 0.290 26 V C 0.166 176.363 176.094 0.171 0.000 1.017 26 V CA -0.775 61.597 62.300 0.120 0.000 0.841 26 V CB 1.901 33.779 31.823 0.093 0.000 1.003 26 V HN -0.125 nan 8.190 nan 0.000 0.426 27 I N 3.607 124.311 120.570 0.223 0.000 2.488 27 I HA 0.645 4.814 4.170 -0.001 0.000 0.299 27 I C 0.830 177.001 176.117 0.091 0.000 0.984 27 I CA -0.044 61.356 61.300 0.168 0.000 1.250 27 I CB 1.705 39.800 38.000 0.160 0.000 1.389 27 I HN 0.668 nan 8.210 nan 0.000 0.488 28 G N 4.792 113.628 108.800 0.060 0.000 2.544 28 G HA2 0.612 4.571 3.960 -0.001 0.000 0.313 28 G HA3 0.612 4.571 3.960 -0.001 0.000 0.313 28 G C -1.254 173.585 174.900 -0.101 0.000 1.316 28 G CA -0.273 44.752 45.100 -0.125 0.000 0.944 28 G HN 0.333 nan 8.290 nan 0.000 0.489 29 V N 1.547 121.340 119.914 -0.201 0.000 2.735 29 V HA 0.564 4.683 4.120 -0.001 0.000 0.310 29 V C -0.428 175.550 176.094 -0.195 0.000 1.061 29 V CA -1.102 61.082 62.300 -0.195 0.000 0.913 29 V CB 2.195 33.896 31.823 -0.203 0.000 1.005 29 V HN 0.732 nan 8.190 nan 0.000 0.428 30 K N 3.059 123.363 120.400 -0.161 0.000 2.367 30 K HA 0.648 4.967 4.320 -0.001 0.000 0.263 30 K C -1.374 175.174 176.600 -0.087 0.000 1.000 30 K CA -0.261 55.960 56.287 -0.111 0.000 0.891 30 K CB 1.397 33.840 32.500 -0.095 0.000 1.117 30 K HN 0.442 nan 8.250 nan 0.000 0.443 31 V N 5.259 125.153 119.914 -0.033 0.000 2.326 31 V HA 0.572 4.691 4.120 -0.001 0.000 0.281 31 V C 0.988 177.131 176.094 0.082 0.000 1.015 31 V CA 0.078 62.376 62.300 -0.004 0.000 0.823 31 V CB 0.225 32.038 31.823 -0.017 0.000 1.009 31 V HN 1.052 nan 8.190 nan 0.000 0.436 32 G N 5.331 114.146 108.800 0.025 0.000 2.596 32 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.304 32 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.304 32 G C 0.787 175.643 174.900 -0.074 0.000 1.189 32 G CA 0.796 45.904 45.100 0.013 0.000 0.986 32 G HN 0.972 nan 8.290 nan 0.000 0.548 33 E N 0.129 120.191 120.200 -0.230 0.000 2.479 33 E HA 0.364 4.713 4.350 -0.001 0.000 0.193 33 E C 0.132 176.411 176.600 -0.534 0.000 1.049 33 E CA -0.132 56.005 56.400 -0.439 0.000 0.870 33 E CB 0.061 29.393 29.700 -0.613 0.000 0.944 33 E HN 0.382 nan 8.360 nan 0.000 0.492 34 F N 1.831 121.754 119.950 -0.044 0.000 2.404 34 F HA 0.499 5.025 4.527 -0.001 0.000 0.354 34 F C 0.240 175.996 175.800 -0.074 0.000 1.122 34 F CA -1.220 56.754 58.000 -0.043 0.000 1.080 34 F CB 1.488 40.466 39.000 -0.037 0.000 1.131 34 F HN -0.071 nan 8.300 nan 0.000 0.471 35 A N 3.363 126.230 122.820 0.078 0.000 2.269 35 A HA 0.574 4.894 4.320 -0.001 0.000 0.302 35 A C -0.589 176.917 177.584 -0.130 0.000 1.266 35 A CA -0.476 51.526 52.037 -0.057 0.000 0.894 35 A CB -0.363 18.620 19.000 -0.029 0.000 1.147 35 A HN 0.896 nan 8.150 nan 0.000 0.537 36 C N 1.905 121.041 119.300 -0.273 0.000 2.397 36 C HA 0.751 5.210 4.460 -0.001 0.000 0.343 36 C C -0.054 174.543 174.990 -0.654 0.000 1.188 36 C CA -0.475 58.366 59.018 -0.295 0.000 1.992 36 C CB 0.425 28.073 27.740 -0.154 0.000 2.358 36 C HN 0.937 nan 8.230 nan 0.000 0.518 37 H N 0.699 119.513 119.070 -0.427 0.000 2.600 37 H HA 0.723 5.279 4.556 -0.001 0.000 0.357 37 H C -0.685 174.371 175.328 -0.453 0.000 1.106 37 H CA -0.366 55.361 56.048 -0.534 0.000 1.193 37 H CB 0.848 30.035 29.762 -0.958 0.000 1.594 37 H HN 0.466 nan 8.280 nan 0.000 0.526 38 I N 1.714 122.251 120.570 -0.054 0.000 2.509 38 I HA 0.586 4.755 4.170 -0.001 0.000 0.293 38 I C -0.019 176.253 176.117 0.258 0.000 1.020 38 I CA -0.483 60.881 61.300 0.107 0.000 1.088 38 I CB 2.256 40.346 38.000 0.150 0.000 1.267 38 I HN 0.548 nan 8.210 nan 0.000 0.430 39 T N 3.162 117.876 114.554 0.266 0.000 2.749 39 T HA 0.193 4.543 4.350 -0.001 0.000 0.310 39 T C -1.805 172.880 174.700 -0.026 0.000 1.496 39 T CA -0.608 61.520 62.100 0.047 0.000 1.006 39 T CB 1.881 70.763 68.868 0.024 0.000 1.457 39 T HN 0.709 nan 8.240 nan 0.000 0.497 40 E N 1.791 121.776 120.200 -0.360 0.000 2.035 40 E HA 0.438 4.788 4.350 -0.001 0.000 0.271 40 E C -1.456 175.141 176.600 -0.004 0.000 0.953 40 E CA -0.437 55.872 56.400 -0.152 0.000 0.777 40 E CB 0.227 29.765 29.700 -0.270 0.000 1.104 40 E HN 0.610 nan 8.360 nan 0.000 0.408 41 H N 5.298 124.334 119.070 -0.056 0.000 3.179 41 H HA 0.298 4.854 4.556 -0.001 0.000 0.331 41 H C -2.750 172.551 175.328 -0.045 0.000 1.013 41 H CA -1.437 54.576 56.048 -0.060 0.000 1.430 41 H CB 1.248 30.968 29.762 -0.070 0.000 1.895 41 H HN 0.351 nan 8.280 nan 0.000 0.468 42 P HA 0.095 nan 4.420 nan 0.000 0.302 42 P C -0.396 176.867 177.300 -0.063 0.000 1.301 42 P CA -0.577 62.378 63.100 -0.241 0.000 0.745 42 P CB 1.005 32.565 31.700 -0.233 0.000 1.331 43 V N -0.242 119.655 119.914 -0.029 0.000 2.599 43 V HA 0.292 4.411 4.120 -0.001 0.000 0.300 43 V C 1.682 177.777 176.094 0.002 0.000 1.034 43 V CA 1.737 64.033 62.300 -0.006 0.000 1.115 43 V CB -0.617 31.205 31.823 -0.001 0.000 0.934 43 V HN 1.091 nan 8.190 nan 0.000 0.485 44 G N 3.613 112.427 108.800 0.024 0.000 2.157 44 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.239 44 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.239 44 G C -0.030 174.896 174.900 0.043 0.000 0.982 44 G CA -0.187 44.936 45.100 0.039 0.000 0.650 44 G HN 0.598 nan 8.290 nan 0.000 0.527 45 Q N 0.016 119.840 119.800 0.040 0.000 2.323 45 Q HA 0.540 4.879 4.340 -0.001 0.000 0.271 45 Q C -0.362 175.692 176.000 0.090 0.000 1.048 45 Q CA -0.706 55.129 55.803 0.053 0.000 0.792 45 Q CB 2.052 30.800 28.738 0.016 0.000 1.280 45 Q HN 0.261 nan 8.270 nan 0.000 0.441 46 I N 3.577 124.219 120.570 0.120 0.000 2.297 46 I HA 0.249 4.419 4.170 -0.001 0.000 0.291 46 I C -0.019 176.204 176.117 0.178 0.000 1.033 46 I CA -0.665 60.737 61.300 0.169 0.000 1.253 46 I CB 0.568 38.662 38.000 0.157 0.000 1.396 46 I HN 0.448 nan 8.210 nan 0.000 0.476 47 L N 8.369 129.714 121.223 0.204 0.000 2.317 47 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 47 L C -0.620 176.412 176.870 0.270 0.000 1.024 47 L CA -0.049 54.943 54.840 0.253 0.000 0.810 47 L CB 1.314 43.519 42.059 0.244 0.000 1.240 47 L HN 0.475 nan 8.230 nan 0.000 0.427 48 M N 5.972 125.750 119.600 0.296 0.000 2.464 48 M HA 0.564 5.044 4.480 -0.001 0.000 0.308 48 M C -1.398 175.107 176.300 0.341 0.000 1.127 48 M CA -0.538 54.879 55.300 0.195 0.000 0.913 48 M CB 2.074 34.744 32.600 0.116 0.000 1.689 48 M HN 0.632 nan 8.290 nan 0.000 0.445 49 F N -0.700 119.378 119.950 0.214 0.000 2.668 49 F HA 0.905 5.431 4.527 -0.001 0.000 0.309 49 F C -1.069 174.867 175.800 0.227 0.000 1.117 49 F CA -0.763 57.373 58.000 0.228 0.000 0.951 49 F CB 1.718 40.840 39.000 0.204 0.000 1.323 49 F HN 0.528 nan 8.300 nan 0.000 0.451 50 T N 1.326 116.160 114.554 0.466 0.000 2.821 50 T HA 0.652 5.001 4.350 -0.001 0.000 0.306 50 T C -2.229 172.649 174.700 0.297 0.000 1.313 50 T CA -0.560 61.753 62.100 0.354 0.000 1.012 50 T CB 1.438 70.429 68.868 0.205 0.000 1.298 50 T HN 0.700 nan 8.240 nan 0.000 0.502 51 L N 5.144 126.502 121.223 0.225 0.000 2.283 51 L HA 0.496 4.835 4.340 -0.001 0.000 0.281 51 L C -1.707 175.243 176.870 0.134 0.000 1.033 51 L CA -1.530 53.380 54.840 0.115 0.000 0.848 51 L CB 0.938 42.998 42.059 0.002 0.000 1.226 51 L HN 0.507 nan 8.230 nan 0.000 0.429 52 P HA 0.333 nan 4.420 nan 0.000 0.282 52 P C -0.841 176.534 177.300 0.125 0.000 1.287 52 P CA -0.609 62.596 63.100 0.174 0.000 0.792 52 P CB 1.145 32.921 31.700 0.126 0.000 1.163 53 S N 0.051 115.831 115.700 0.133 0.000 2.498 53 S HA 0.393 4.862 4.470 -0.001 0.000 0.324 53 S C 0.312 174.975 174.600 0.105 0.000 1.071 53 S CA -0.578 57.684 58.200 0.102 0.000 1.113 53 S CB -0.090 63.156 63.200 0.075 0.000 0.976 53 S HN 0.243 nan 8.310 nan 0.000 0.462 54 L N 2.326 123.623 121.223 0.123 0.000 2.439 54 L HA 0.444 4.783 4.340 -0.001 0.000 0.261 54 L C 0.460 177.394 176.870 0.106 0.000 1.153 54 L CA -0.637 54.277 54.840 0.124 0.000 0.808 54 L CB 0.546 42.714 42.059 0.183 0.000 1.126 54 L HN 0.498 nan 8.230 nan 0.000 0.460 55 D N 0.756 121.211 120.400 0.092 0.000 2.193 55 D HA 0.084 4.723 4.640 -0.001 0.000 0.244 55 D C 0.489 176.832 176.300 0.071 0.000 1.064 55 D CA -0.345 53.701 54.000 0.076 0.000 0.845 55 D CB 1.311 42.151 40.800 0.068 0.000 1.148 55 D HN 0.410 nan 8.370 nan 0.000 0.464 56 N N 3.219 121.954 118.700 0.059 0.000 2.069 56 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 56 N C 1.161 176.692 175.510 0.035 0.000 1.031 56 N CA 0.989 54.066 53.050 0.045 0.000 0.852 56 N CB -0.170 38.340 38.487 0.037 0.000 1.018 56 N HN 0.599 nan 8.380 nan 0.000 0.423 57 N N 0.793 119.514 118.700 0.034 0.000 2.132 57 N HA -0.115 4.624 4.740 -0.001 0.000 0.191 57 N C -0.332 175.196 175.510 0.029 0.000 1.015 57 N CA 0.589 53.656 53.050 0.028 0.000 0.864 57 N CB -0.135 38.370 38.487 0.029 0.000 1.006 57 N HN 0.263 nan 8.380 nan 0.000 0.430 58 D N 1.924 122.350 120.400 0.044 0.000 2.434 58 D HA 0.051 4.691 4.640 -0.001 0.000 0.252 58 D C 0.187 176.507 176.300 0.034 0.000 1.185 58 D CA 0.763 54.793 54.000 0.051 0.000 0.886 58 D CB 0.648 41.500 40.800 0.087 0.000 1.148 58 D HN 0.251 nan 8.370 nan 0.000 0.483 59 E N 1.048 121.259 120.200 0.019 0.000 2.359 59 E HA 0.074 4.423 4.350 -0.001 0.000 0.255 59 E C 1.505 178.107 176.600 0.005 0.000 1.191 59 E CA -0.719 55.683 56.400 0.003 0.000 0.952 59 E CB 1.093 30.790 29.700 -0.005 0.000 1.152 59 E HN 0.334 nan 8.360 nan 0.000 0.496 60 K N 0.569 120.963 120.400 -0.010 0.000 2.063 60 K HA -0.248 4.071 4.320 -0.001 0.000 0.208 60 K C 1.386 177.984 176.600 -0.004 0.000 1.048 60 K CA 1.736 58.017 56.287 -0.010 0.000 0.928 60 K CB -0.091 32.395 32.500 -0.024 0.000 0.713 60 K HN 0.250 nan 8.250 nan 0.000 0.442 61 E N 0.916 121.107 120.200 -0.015 0.000 2.051 61 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 61 E C 2.135 178.711 176.600 -0.040 0.000 0.991 61 E CA 2.055 58.439 56.400 -0.027 0.000 0.799 61 E CB -0.614 29.068 29.700 -0.031 0.000 0.748 61 E HN 0.395 nan 8.360 nan 0.000 0.449 62 T N 0.839 115.375 114.554 -0.030 0.000 2.821 62 T HA -0.057 4.292 4.350 -0.001 0.000 0.267 62 T C 1.830 176.516 174.700 -0.024 0.000 1.046 62 T CA 0.802 62.872 62.100 -0.050 0.000 1.139 62 T CB -0.176 68.688 68.868 -0.007 0.000 0.871 62 T HN 0.051 nan 8.240 nan 0.000 0.454 63 L N 0.259 121.525 121.223 0.072 0.000 2.072 63 L HA 0.067 4.407 4.340 -0.001 0.000 0.205 63 L C 2.347 179.310 176.870 0.155 0.000 1.079 63 L CA 0.972 55.928 54.840 0.193 0.000 0.752 63 L CB -0.470 41.670 42.059 0.135 0.000 0.906 63 L HN 0.242 nan 8.230 nan 0.000 0.436 64 L N -1.039 120.214 121.223 0.050 0.000 2.291 64 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 64 L C 2.545 179.397 176.870 -0.031 0.000 1.120 64 L CA 0.450 55.304 54.840 0.023 0.000 0.799 64 L CB -0.323 41.738 42.059 0.004 0.000 0.925 64 L HN 0.180 nan 8.230 nan 0.000 0.446 65 S N -1.395 114.241 115.700 -0.107 0.000 2.419 65 S HA -0.143 4.326 4.470 -0.001 0.000 0.233 65 S C 1.746 176.219 174.600 -0.212 0.000 1.016 65 S CA 0.699 58.785 58.200 -0.191 0.000 0.974 65 S CB -0.350 62.693 63.200 -0.261 0.000 0.786 65 S HN 0.484 nan 8.310 nan 0.000 0.492 66 H N 1.367 120.410 119.070 -0.044 0.000 2.521 66 H HA 0.096 4.652 4.556 -0.000 0.000 0.286 66 H C 1.223 176.508 175.328 -0.071 0.000 1.034 66 H CA 0.792 56.810 56.048 -0.051 0.000 1.278 66 H CB -0.287 29.455 29.762 -0.033 0.000 1.386 66 H HN 0.539 nan 8.280 nan 0.000 0.567 67 N N 0.380 119.094 118.700 0.025 0.000 2.336 67 N HA 0.027 4.766 4.740 -0.001 0.000 0.189 67 N C 0.408 175.883 175.510 -0.059 0.000 1.113 67 N CA -0.337 52.700 53.050 -0.022 0.000 0.858 67 N CB 0.538 39.021 38.487 -0.007 0.000 0.970 67 N HN 0.063 nan 8.380 nan 0.000 0.471 68 I N 2.042 122.541 120.570 -0.119 0.000 2.752 68 I HA -0.015 4.154 4.170 -0.001 0.000 0.287 68 I C 0.079 176.065 176.117 -0.218 0.000 1.188 68 I CA -0.694 60.453 61.300 -0.255 0.000 1.427 68 I CB 0.080 37.874 38.000 -0.344 0.000 1.365 68 I HN -0.031 nan 8.210 nan 0.000 0.585 69 F N 5.706 125.641 119.950 -0.025 0.000 2.490 69 F HA 0.617 5.143 4.527 -0.001 0.000 0.336 69 F C 0.559 176.347 175.800 -0.021 0.000 1.178 69 F CA -0.116 57.869 58.000 -0.025 0.000 1.301 69 F CB -0.337 38.652 39.000 -0.018 0.000 1.175 69 F HN 0.580 nan 8.300 nan 0.000 0.593 70 S N 0.295 116.153 115.700 0.263 0.000 2.998 70 S HA 0.272 4.742 4.470 -0.001 0.000 0.323 70 S C 0.342 175.037 174.600 0.158 0.000 1.141 70 S CA -0.180 58.120 58.200 0.168 0.000 0.873 70 S CB 1.092 64.329 63.200 0.062 0.000 1.315 70 S HN 0.865 nan 8.310 nan 0.000 0.637 71 Q N 0.544 120.398 119.800 0.091 0.000 2.425 71 Q HA 0.142 4.481 4.340 -0.001 0.000 0.204 71 Q C -0.666 175.359 176.000 0.041 0.000 0.933 71 Q CA 0.604 56.442 55.803 0.060 0.000 0.939 71 Q CB -0.400 28.364 28.738 0.043 0.000 1.044 71 Q HN 0.647 nan 8.270 nan 0.000 0.513 72 D N 1.915 122.340 120.400 0.042 0.000 2.412 72 D HA 0.137 4.776 4.640 -0.001 0.000 0.224 72 D C 1.307 177.623 176.300 0.027 0.000 1.093 72 D CA -0.465 53.551 54.000 0.028 0.000 0.850 72 D CB 0.753 41.565 40.800 0.020 0.000 1.046 72 D HN 0.325 nan 8.370 nan 0.000 0.507 73 I N 0.865 121.449 120.570 0.024 0.000 3.083 73 I HA -0.072 4.097 4.170 -0.001 0.000 0.273 73 I C 0.868 176.994 176.117 0.015 0.000 1.297 73 I CA 0.592 61.905 61.300 0.022 0.000 1.452 73 I CB 0.003 38.016 38.000 0.022 0.000 1.078 73 I HN 0.254 nan 8.210 nan 0.000 0.484 74 L N 1.107 122.337 121.223 0.012 0.000 2.592 74 L HA 0.198 4.537 4.340 -0.001 0.000 0.227 74 L C 1.121 177.981 176.870 -0.018 0.000 1.127 74 L CA -0.045 54.800 54.840 0.007 0.000 0.884 74 L CB -0.369 41.700 42.059 0.016 0.000 1.065 74 L HN 0.196 nan 8.230 nan 0.000 0.457 75 K N 3.189 123.575 120.400 -0.024 0.000 2.472 75 K HA 0.076 4.395 4.320 -0.001 0.000 0.280 75 K C -2.066 174.474 176.600 -0.100 0.000 1.028 75 K CA -1.302 54.958 56.287 -0.045 0.000 1.045 75 K CB 0.658 33.142 32.500 -0.026 0.000 0.902 75 K HN -0.121 nan 8.250 nan 0.000 0.478 76 P HA 0.084 nan 4.420 nan 0.000 0.274 76 P C -0.576 176.544 177.300 -0.300 0.000 1.237 76 P CA -0.256 62.720 63.100 -0.207 0.000 0.793 76 P CB 0.670 32.288 31.700 -0.137 0.000 0.977 77 I N 1.990 122.220 120.570 -0.566 0.000 2.378 77 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 77 I C 0.339 176.233 176.117 -0.372 0.000 0.992 77 I CA -1.070 59.881 61.300 -0.581 0.000 1.154 77 I CB 1.090 38.444 38.000 -1.077 0.000 1.315 77 I HN 0.260 nan 8.210 nan 0.000 0.448 78 L N 7.437 128.588 121.223 -0.120 0.000 2.276 78 L HA 0.513 4.852 4.340 -0.001 0.000 0.286 78 L C 0.343 177.288 176.870 0.125 0.000 1.061 78 L CA 0.606 55.457 54.840 0.018 0.000 0.807 78 L CB 0.875 42.961 42.059 0.045 0.000 1.177 78 L HN 0.830 nan 8.230 nan 0.000 0.429 79 S N 4.233 120.069 115.700 0.226 0.000 2.806 79 S HA 0.649 5.118 4.470 -0.001 0.000 0.306 79 S C -1.367 173.435 174.600 0.336 0.000 1.167 79 S CA -0.830 57.554 58.200 0.305 0.000 0.847 79 S CB 1.413 64.864 63.200 0.418 0.000 1.216 79 S HN 0.764 nan 8.310 nan 0.000 0.532 80 W N 1.417 122.782 121.300 0.109 0.000 2.998 80 W HA 0.427 5.086 4.660 -0.001 0.000 0.335 80 W C -2.117 174.432 176.519 0.049 0.000 1.110 80 W CA -0.406 56.984 57.345 0.075 0.000 1.230 80 W CB 2.026 31.519 29.460 0.055 0.000 1.405 80 W HN 0.912 nan 8.180 nan 0.000 0.493 81 D N 3.425 123.638 120.400 -0.311 0.000 2.479 81 D HA 0.076 4.715 4.640 -0.001 0.000 0.218 81 D C 1.080 177.346 176.300 -0.056 0.000 1.131 81 D CA 0.264 54.173 54.000 -0.152 0.000 0.916 81 D CB 0.884 41.558 40.800 -0.211 0.000 1.022 81 D HN 0.526 nan 8.370 nan 0.000 0.515 82 E N 1.976 122.323 120.200 0.245 0.000 2.070 82 E HA -0.210 4.139 4.350 -0.001 0.000 0.197 82 E C 1.618 178.302 176.600 0.139 0.000 1.004 82 E CA 1.308 57.897 56.400 0.314 0.000 0.805 82 E CB 0.246 30.074 29.700 0.214 0.000 0.744 82 E HN 0.411 nan 8.360 nan 0.000 0.451 83 V N 0.122 120.069 119.914 0.054 0.000 2.287 83 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 83 V C 2.277 178.364 176.094 -0.012 0.000 1.053 83 V CA 2.010 64.319 62.300 0.015 0.000 1.027 83 V CB -0.738 31.081 31.823 -0.007 0.000 0.646 83 V HN 0.513 nan 8.190 nan 0.000 0.447 84 G N -1.368 107.405 108.800 -0.045 0.000 2.777 84 G HA2 0.324 4.283 3.960 -0.001 0.000 0.211 84 G HA3 0.324 4.283 3.960 -0.001 0.000 0.211 84 G C 1.190 175.925 174.900 -0.276 0.000 1.149 84 G CA 0.584 45.644 45.100 -0.067 0.000 0.785 84 G HN 1.072 nan 8.290 nan 0.000 0.536 85 G N 0.219 108.880 108.800 -0.233 0.000 2.246 85 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.273 85 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.273 85 G C -0.144 174.271 174.900 -0.810 0.000 1.055 85 G CA 0.241 45.194 45.100 -0.245 0.000 0.851 85 G HN 0.647 nan 8.290 nan 0.000 0.500 86 H N -0.517 118.054 119.070 -0.832 0.000 2.768 86 H HA 0.452 5.007 4.556 -0.001 0.000 0.371 86 H C -2.537 172.037 175.328 -1.256 0.000 1.151 86 H CA -1.581 53.914 56.048 -0.920 0.000 1.165 86 H CB 2.607 32.116 29.762 -0.422 0.000 1.722 86 H HN 0.172 nan 8.280 nan 0.000 0.543 87 P HA 0.167 nan 4.420 nan 0.000 0.278 87 P C -0.573 176.660 177.300 -0.112 0.000 1.238 87 P CA -0.476 62.412 63.100 -0.353 0.000 0.794 87 P CB 1.599 33.298 31.700 -0.001 0.000 0.955 88 V N 3.766 123.697 119.914 0.027 0.000 2.525 88 V HA 0.259 4.378 4.120 -0.001 0.000 0.299 88 V C -0.078 176.170 176.094 0.257 0.000 1.034 88 V CA -0.709 61.661 62.300 0.117 0.000 0.863 88 V CB 1.695 33.547 31.823 0.048 0.000 0.999 88 V HN 0.411 nan 8.190 nan 0.000 0.423 89 L N 7.221 128.590 121.223 0.243 0.000 2.282 89 L HA 0.801 5.140 4.340 -0.001 0.000 0.288 89 L C -0.811 176.254 176.870 0.325 0.000 1.033 89 L CA 0.085 55.034 54.840 0.181 0.000 0.807 89 L CB 0.934 43.034 42.059 0.068 0.000 1.209 89 L HN 0.799 nan 8.230 nan 0.000 0.423 90 W N 4.274 125.637 121.300 0.106 0.000 3.118 90 W HA 0.568 5.228 4.660 -0.001 0.000 0.328 90 W C -1.637 174.940 176.519 0.097 0.000 1.239 90 W CA -0.907 56.523 57.345 0.141 0.000 1.176 90 W CB 1.145 30.711 29.460 0.176 0.000 1.433 90 W HN 0.658 nan 8.180 nan 0.000 0.562 91 N N 1.281 120.185 118.700 0.341 0.000 2.571 91 N HA 0.751 5.490 4.740 -0.001 0.000 0.273 91 N C -1.609 174.129 175.510 0.380 0.000 1.340 91 N CA -0.924 52.231 53.050 0.174 0.000 0.789 91 N CB 2.702 41.210 38.487 0.035 0.000 1.514 91 N HN 0.694 nan 8.380 nan 0.000 0.499 92 R N -0.665 120.005 120.500 0.283 0.000 2.663 92 R HA 0.396 4.736 4.340 -0.001 0.000 0.267 92 R C -1.862 174.534 176.300 0.160 0.000 1.038 92 R CA -0.469 55.792 56.100 0.268 0.000 0.886 92 R CB 1.620 32.148 30.300 0.380 0.000 1.249 92 R HN 0.921 nan 8.270 nan 0.000 0.463 93 Q N 2.005 121.879 119.800 0.123 0.000 2.482 93 Q HA 0.561 4.900 4.340 -0.001 0.000 0.286 93 Q C -2.954 173.088 176.000 0.070 0.000 1.007 93 Q CA -2.322 53.530 55.803 0.082 0.000 0.801 93 Q CB 3.050 31.823 28.738 0.059 0.000 1.455 93 Q HN 0.302 nan 8.270 nan 0.000 0.398 94 P HA 0.019 nan 4.420 nan 0.000 0.271 94 P C 0.068 177.395 177.300 0.046 0.000 1.220 94 P CA -0.379 62.750 63.100 0.048 0.000 0.768 94 P CB 0.601 32.324 31.700 0.039 0.000 0.848 95 L N 4.544 125.802 121.223 0.058 0.000 2.141 95 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 95 L C 1.444 178.358 176.870 0.075 0.000 1.094 95 L CA 1.957 56.838 54.840 0.067 0.000 0.763 95 L CB -1.189 40.931 42.059 0.101 0.000 0.908 95 L HN 0.325 nan 8.230 nan 0.000 0.437 96 N N -1.334 117.408 118.700 0.071 0.000 2.550 96 N HA -0.101 4.639 4.740 -0.001 0.000 0.186 96 N C 0.987 176.541 175.510 0.073 0.000 1.110 96 N CA 0.957 54.054 53.050 0.078 0.000 0.912 96 N CB -0.546 37.977 38.487 0.059 0.000 0.968 96 N HN 0.453 nan 8.380 nan 0.000 0.448 97 S N -1.074 114.659 115.700 0.055 0.000 2.749 97 S HA 0.316 4.786 4.470 -0.001 0.000 0.246 97 S C 0.178 174.795 174.600 0.030 0.000 1.023 97 S CA -0.840 57.388 58.200 0.046 0.000 1.012 97 S CB -0.241 62.979 63.200 0.034 0.000 0.942 97 S HN 0.114 nan 8.310 nan 0.000 0.531 98 L N 3.119 124.344 121.223 0.003 0.000 2.439 98 L HA 0.406 4.745 4.340 -0.001 0.000 0.269 98 L C 0.353 177.192 176.870 -0.052 0.000 1.179 98 L CA -0.236 54.542 54.840 -0.104 0.000 0.828 98 L CB 0.280 42.141 42.059 -0.331 0.000 1.106 98 L HN 0.403 nan 8.230 nan 0.000 0.467 99 D N 0.265 120.627 120.400 -0.063 0.000 2.689 99 D HA 0.178 4.817 4.640 -0.001 0.000 0.255 99 D C 0.367 176.665 176.300 -0.003 0.000 1.113 99 D CA -0.740 53.292 54.000 0.054 0.000 1.115 99 D CB 0.359 41.190 40.800 0.051 0.000 1.334 99 D HN 0.322 nan 8.370 nan 0.000 0.621 100 N N -0.814 117.945 118.700 0.098 0.000 2.205 100 N HA -0.120 4.620 4.740 -0.001 0.000 0.186 100 N C 0.485 176.002 175.510 0.012 0.000 1.015 100 N CA 1.321 54.426 53.050 0.092 0.000 0.862 100 N CB -0.421 38.119 38.487 0.089 0.000 0.986 100 N HN 0.451 nan 8.380 nan 0.000 0.429 101 N N -1.022 117.674 118.700 -0.008 0.000 2.236 101 N HA 0.196 4.935 4.740 -0.001 0.000 0.196 101 N C 0.661 176.182 175.510 0.018 0.000 1.114 101 N CA -0.188 52.855 53.050 -0.012 0.000 0.859 101 N CB 0.526 38.985 38.487 -0.047 0.000 0.982 101 N HN 0.029 nan 8.380 nan 0.000 0.493 102 S N 1.190 116.878 115.700 -0.021 0.000 2.353 102 S HA -0.069 4.400 4.470 -0.001 0.000 0.222 102 S C 1.822 176.429 174.600 0.012 0.000 1.035 102 S CA 0.913 59.103 58.200 -0.017 0.000 1.025 102 S CB -0.195 62.963 63.200 -0.069 0.000 0.902 102 S HN 0.303 nan 8.310 nan 0.000 0.440 103 L N -0.297 120.920 121.223 -0.009 0.000 2.141 103 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 103 L C 2.381 179.290 176.870 0.066 0.000 1.094 103 L CA 1.404 56.253 54.840 0.015 0.000 0.763 103 L CB -0.567 41.481 42.059 -0.018 0.000 0.908 103 L HN 0.346 nan 8.230 nan 0.000 0.437 104 Y N 1.162 121.446 120.300 -0.027 0.000 2.163 104 Y HA -0.250 4.300 4.550 -0.001 0.000 0.288 104 Y C 2.694 178.583 175.900 -0.019 0.000 1.136 104 Y CA 2.062 60.151 58.100 -0.019 0.000 1.147 104 Y CB -0.468 37.983 38.460 -0.015 0.000 0.987 104 Y HN 0.038 nan 8.280 nan 0.000 0.509 105 T N 0.287 115.005 114.554 0.273 0.000 2.746 105 T HA -0.265 4.084 4.350 -0.001 0.000 0.267 105 T C 1.820 176.558 174.700 0.063 0.000 1.039 105 T CA 1.706 63.907 62.100 0.168 0.000 1.142 105 T CB -0.333 68.596 68.868 0.102 0.000 0.866 105 T HN 0.471 nan 8.240 nan 0.000 0.444 106 Q N 0.048 119.873 119.800 0.043 0.000 2.124 106 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 106 Q C 2.265 178.258 176.000 -0.012 0.000 0.977 106 Q CA 1.116 56.932 55.803 0.021 0.000 0.850 106 Q CB -0.202 28.556 28.738 0.035 0.000 0.901 106 Q HN 0.388 nan 8.270 nan 0.000 0.429 107 L N 0.877 122.070 121.223 -0.050 0.000 2.072 107 L HA -0.107 4.232 4.340 -0.001 0.000 0.205 107 L C 2.133 178.923 176.870 -0.134 0.000 1.079 107 L CA 2.076 56.852 54.840 -0.105 0.000 0.752 107 L CB -0.521 41.435 42.059 -0.171 0.000 0.906 107 L HN 0.272 nan 8.230 nan 0.000 0.436 108 E N -1.007 119.109 120.200 -0.141 0.000 2.085 108 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 108 E C 2.100 178.654 176.600 -0.076 0.000 0.994 108 E CA 1.546 57.880 56.400 -0.111 0.000 0.801 108 E CB -0.040 29.644 29.700 -0.027 0.000 0.743 108 E HN 0.381 nan 8.360 nan 0.000 0.453 109 M N 0.253 119.825 119.600 -0.047 0.000 2.159 109 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 109 M C 2.388 178.642 176.300 -0.078 0.000 1.063 109 M CA 0.859 56.131 55.300 -0.047 0.000 1.110 109 M CB -0.855 31.732 32.600 -0.022 0.000 1.374 109 M HN 0.267 nan 8.290 nan 0.000 0.411 110 L N 0.684 121.859 121.223 -0.079 0.000 2.027 110 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 110 L C 2.465 179.225 176.870 -0.183 0.000 1.074 110 L CA 1.600 56.383 54.840 -0.094 0.000 0.745 110 L CB -0.861 41.169 42.059 -0.050 0.000 0.898 110 L HN 0.208 nan 8.230 nan 0.000 0.433 111 V N -2.560 117.225 119.914 -0.216 0.000 2.358 111 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 111 V C 2.241 178.111 176.094 -0.374 0.000 1.047 111 V CA 1.824 63.906 62.300 -0.365 0.000 1.035 111 V CB -1.310 30.361 31.823 -0.253 0.000 0.658 111 V HN 0.637 nan 8.190 nan 0.000 0.452 112 Q N 1.117 120.791 119.800 -0.211 0.000 2.170 112 Q HA -0.047 4.292 4.340 -0.001 0.000 0.203 112 Q C 2.374 178.275 176.000 -0.165 0.000 0.976 112 Q CA 1.672 57.383 55.803 -0.153 0.000 0.858 112 Q CB -0.553 28.135 28.738 -0.083 0.000 0.907 112 Q HN 0.789 nan 8.270 nan 0.000 0.433 113 G N 0.777 109.471 108.800 -0.176 0.000 2.402 113 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.216 113 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.216 113 G C 1.503 176.271 174.900 -0.221 0.000 1.162 113 G CA 0.751 45.755 45.100 -0.160 0.000 0.777 113 G HN 0.404 nan 8.290 nan 0.000 0.539 114 A N 1.078 123.688 122.820 -0.350 0.000 1.877 114 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 114 A C 2.147 179.527 177.584 -0.340 0.000 1.186 114 A CA 1.903 53.673 52.037 -0.444 0.000 0.620 114 A CB -0.431 17.995 19.000 -0.957 0.000 0.822 114 A HN 0.442 nan 8.150 nan 0.000 0.443 115 E N -0.501 119.453 120.200 -0.410 0.000 2.110 115 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 115 E C 2.294 178.895 176.600 0.002 0.000 0.988 115 E CA 1.088 57.462 56.400 -0.044 0.000 0.804 115 E CB -0.200 29.483 29.700 -0.028 0.000 0.745 115 E HN 0.521 nan 8.360 nan 0.000 0.458 116 R N 0.542 121.008 120.500 -0.056 0.000 2.105 116 R HA -0.070 4.269 4.340 -0.001 0.000 0.239 116 R C 1.823 178.111 176.300 -0.020 0.000 1.135 116 R CA 0.740 56.828 56.100 -0.018 0.000 0.967 116 R CB -0.285 30.005 30.300 -0.017 0.000 0.861 116 R HN 0.179 nan 8.270 nan 0.000 0.442 117 L N 1.487 122.659 121.223 -0.085 0.000 2.869 117 L HA -0.079 4.261 4.340 -0.001 0.000 0.259 117 L C 0.241 177.123 176.870 0.020 0.000 1.162 117 L CA 0.690 55.474 54.840 -0.094 0.000 0.975 117 L CB -0.550 41.427 42.059 -0.136 0.000 1.217 117 L HN 0.271 nan 8.230 nan 0.000 0.418 118 Q N 0.000 119.830 119.800 0.049 0.000 2.315 118 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 118 Q CA 0.000 55.845 55.803 0.070 0.000 1.022 118 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481