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 1y1w_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VcLSCSHIFT SDQKNKRTQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.032 0.000 1.109 2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 2 T CB 0.000 68.905 68.868 0.062 0.000 0.612 3 T N 4.807 119.276 114.554 -0.142 0.000 2.468 3 T HA -0.149 4.201 4.350 0.000 0.000 0.491 3 T C 0.391 174.951 174.700 -0.233 0.000 0.810 3 T CA 0.779 62.722 62.100 -0.261 0.000 3.883 3 T CB -1.447 67.319 68.868 -0.171 0.000 0.645 3 T HN 0.476 nan 8.240 nan 0.000 0.213 4 F N 0.271 120.135 119.950 -0.142 0.000 2.266 4 F HA 0.736 5.263 4.527 -0.000 0.000 0.287 4 F C 0.670 176.276 175.800 -0.323 0.000 1.255 4 F CA -1.754 56.108 58.000 -0.231 0.000 1.201 4 F CB 0.512 39.371 39.000 -0.234 0.000 1.450 4 F HN 0.299 nan 8.300 nan 0.000 0.510 5 R N -0.525 120.051 120.500 0.127 0.000 2.739 5 R HA 0.579 4.919 4.340 0.000 0.000 0.271 5 R C -1.870 174.368 176.300 -0.104 0.000 1.010 5 R CA -0.773 55.230 56.100 -0.161 0.000 0.897 5 R CB 1.657 31.880 30.300 -0.128 0.000 1.236 5 R HN 0.721 nan 8.270 nan 0.000 0.466 6 F N 0.530 120.462 119.950 -0.030 0.000 2.572 6 F HA 0.513 5.040 4.527 0.000 0.000 0.342 6 F C 0.774 176.438 175.800 -0.227 0.000 1.064 6 F CA -1.297 56.631 58.000 -0.119 0.000 1.008 6 F CB 1.055 40.017 39.000 -0.064 0.000 1.303 6 F HN 0.574 nan 8.300 nan 0.000 0.492 7 C N 0.368 119.592 119.300 -0.127 0.000 2.396 7 C HA 0.736 5.196 4.460 0.000 0.000 0.359 7 C C 0.448 175.328 174.990 -0.183 0.000 1.307 7 C CA -1.019 57.658 59.018 -0.568 0.000 2.392 7 C CB 0.918 28.212 27.740 -0.743 0.000 2.245 7 C HN 0.984 nan 8.230 nan 0.000 0.615 8 R N 0.912 121.380 120.500 -0.054 0.000 2.523 8 R HA 0.446 4.786 4.340 0.000 0.000 0.223 8 R C 1.146 177.522 176.300 0.127 0.000 1.280 8 R CA 0.203 56.386 56.100 0.138 0.000 1.047 8 R CB -0.011 30.441 30.300 0.254 0.000 1.650 8 R HN 0.867 nan 8.270 nan 0.000 0.545 9 D N -0.325 120.149 120.400 0.122 0.000 4.494 9 D HA -0.406 4.234 4.640 0.000 0.000 0.296 9 D C 1.258 177.597 176.300 0.065 0.000 0.698 9 D CA 2.341 56.397 54.000 0.093 0.000 1.701 9 D CB -1.401 39.463 40.800 0.107 0.000 0.986 9 D HN 0.698 nan 8.370 nan 0.000 0.424 10 C N 1.369 120.705 119.300 0.060 0.000 2.625 10 C HA 0.417 4.877 4.460 0.000 0.000 0.285 10 C C 0.948 175.942 174.990 0.007 0.000 1.279 10 C CA 0.167 59.204 59.018 0.031 0.000 1.698 10 C CB -1.991 25.767 27.740 0.030 0.000 1.821 10 C HN 0.544 nan 8.230 nan 0.000 0.600 11 N N 2.245 120.953 118.700 0.014 0.000 2.770 11 N HA -0.225 4.515 4.740 0.000 0.000 0.283 11 N C -0.179 175.282 175.510 -0.082 0.000 1.009 11 N CA 1.164 54.217 53.050 0.005 0.000 0.828 11 N CB -1.253 37.253 38.487 0.031 0.000 0.939 11 N HN 0.885 nan 8.380 nan 0.000 0.580 12 N N -0.268 118.381 118.700 -0.086 0.000 3.245 12 N HA 0.459 5.199 4.740 0.000 0.000 0.333 12 N C -0.222 175.175 175.510 -0.189 0.000 1.403 12 N CA -0.890 52.069 53.050 -0.152 0.000 0.648 12 N CB 0.259 38.712 38.487 -0.056 0.000 1.572 12 N HN 0.255 nan 8.380 nan 0.000 0.516 13 M N 1.272 120.812 119.600 -0.100 0.000 2.528 13 M HA 0.461 4.941 4.480 0.000 0.000 0.318 13 M C -1.780 174.524 176.300 0.006 0.000 1.195 13 M CA -0.343 54.882 55.300 -0.124 0.000 1.000 13 M CB 1.148 33.601 32.600 -0.244 0.000 1.615 13 M HN 0.259 nan 8.290 nan 0.000 0.469 14 L N 4.267 125.423 121.223 -0.112 0.000 2.343 14 L HA 0.440 4.780 4.340 0.000 0.000 0.278 14 L C -1.630 175.217 176.870 -0.038 0.000 0.996 14 L CA -0.807 54.034 54.840 0.001 0.000 0.831 14 L CB 0.982 42.978 42.059 -0.104 0.000 1.232 14 L HN 0.663 nan 8.230 nan 0.000 0.413 15 Y N 3.685 124.002 120.300 0.028 0.000 2.361 15 Y HA 0.479 5.029 4.550 -0.000 0.000 0.332 15 Y C -2.050 173.993 175.900 0.240 0.000 1.101 15 Y CA -3.046 55.105 58.100 0.083 0.000 1.137 15 Y CB 0.829 39.315 38.460 0.044 0.000 1.207 15 Y HN 0.356 nan 8.280 nan 0.000 0.463 16 P HA 0.455 nan 4.420 nan 0.000 0.286 16 P C -0.830 176.573 177.300 0.171 0.000 1.261 16 P CA -0.575 62.738 63.100 0.356 0.000 0.821 16 P CB 1.864 33.774 31.700 0.350 0.000 1.013 17 R N 0.452 121.000 120.500 0.081 0.000 2.739 17 R HA 0.383 4.723 4.340 0.000 0.000 0.271 17 R C -0.556 175.740 176.300 -0.006 0.000 1.010 17 R CA -0.793 55.332 56.100 0.042 0.000 0.897 17 R CB 2.410 32.740 30.300 0.049 0.000 1.236 17 R HN 0.547 nan 8.270 nan 0.000 0.466 18 E N 1.187 121.384 120.200 -0.005 0.000 2.214 18 E HA 0.076 4.426 4.350 0.000 0.000 0.274 18 E C -1.142 175.450 176.600 -0.014 0.000 0.977 18 E CA -0.502 55.887 56.400 -0.019 0.000 0.827 18 E CB 1.438 31.131 29.700 -0.012 0.000 1.130 18 E HN 0.385 nan 8.360 nan 0.000 0.394 19 D N 4.157 124.545 120.400 -0.021 0.000 2.456 19 D HA 0.081 4.721 4.640 0.000 0.000 0.219 19 D C 0.511 176.804 176.300 -0.012 0.000 1.126 19 D CA -0.026 53.964 54.000 -0.015 0.000 0.890 19 D CB 0.721 41.510 40.800 -0.019 0.000 1.025 19 D HN 0.442 nan 8.370 nan 0.000 0.511 20 K N 2.155 122.550 120.400 -0.008 0.000 2.020 20 K HA -0.192 4.128 4.320 0.000 0.000 0.212 20 K C 1.660 178.256 176.600 -0.006 0.000 1.050 20 K CA 1.025 57.308 56.287 -0.006 0.000 0.929 20 K CB 0.230 32.727 32.500 -0.004 0.000 0.714 20 K HN 0.467 nan 8.250 nan 0.000 0.443 21 E N 0.720 120.916 120.200 -0.006 0.000 2.051 21 E HA -0.137 4.213 4.350 0.000 0.000 0.192 21 E C 1.513 178.109 176.600 -0.006 0.000 0.991 21 E CA 0.882 57.279 56.400 -0.006 0.000 0.799 21 E CB 0.142 29.839 29.700 -0.005 0.000 0.748 21 E HN 0.251 nan 8.360 nan 0.000 0.449 22 N N 0.821 119.516 118.700 -0.008 0.000 2.336 22 N HA -0.025 4.715 4.740 0.000 0.000 0.189 22 N C -0.618 174.885 175.510 -0.011 0.000 1.113 22 N CA 0.082 53.127 53.050 -0.009 0.000 0.858 22 N CB 0.268 38.749 38.487 -0.010 0.000 0.970 22 N HN 0.067 nan 8.380 nan 0.000 0.471 23 N N 1.381 120.074 118.700 -0.011 0.000 2.568 23 N HA -0.199 4.541 4.740 0.000 0.000 0.277 23 N C -0.814 174.686 175.510 -0.018 0.000 1.200 23 N CA 0.793 53.836 53.050 -0.012 0.000 0.702 23 N CB -0.683 37.799 38.487 -0.008 0.000 0.889 23 N HN 0.578 nan 8.380 nan 0.000 0.546 24 R N -1.621 118.863 120.500 -0.026 0.000 2.774 24 R HA 0.626 4.966 4.340 0.000 0.000 0.279 24 R C -1.826 174.437 176.300 -0.062 0.000 1.022 24 R CA -1.148 54.929 56.100 -0.039 0.000 0.855 24 R CB 0.635 30.914 30.300 -0.034 0.000 1.279 24 R HN 0.035 nan 8.270 nan 0.000 0.485 25 L N 1.556 122.720 121.223 -0.097 0.000 2.309 25 L HA 0.646 4.986 4.340 0.000 0.000 0.282 25 L C -1.436 175.290 176.870 -0.240 0.000 1.036 25 L CA -0.476 54.260 54.840 -0.174 0.000 0.806 25 L CB 1.516 43.441 42.059 -0.222 0.000 1.220 25 L HN 0.653 nan 8.230 nan 0.000 0.429 26 L N 4.420 125.488 121.223 -0.259 0.000 2.371 26 L HA 0.568 4.908 4.340 0.000 0.000 0.262 26 L C -0.968 175.758 176.870 -0.239 0.000 1.006 26 L CA -0.497 54.221 54.840 -0.204 0.000 0.818 26 L CB 2.107 44.139 42.059 -0.045 0.000 1.354 26 L HN 0.504 nan 8.230 nan 0.000 0.415 27 F N 0.113 120.135 119.950 0.121 0.000 2.572 27 F HA 0.643 5.170 4.527 0.000 0.000 0.342 27 F C 0.057 175.961 175.800 0.172 0.000 1.064 27 F CA -0.387 57.694 58.000 0.134 0.000 1.008 27 F CB 2.167 41.243 39.000 0.126 0.000 1.303 27 F HN 0.566 nan 8.300 nan 0.000 0.492 28 E N -0.973 119.470 120.200 0.405 0.000 2.432 28 E HA 0.409 4.759 4.350 0.000 0.000 0.279 28 E C -2.056 174.682 176.600 0.230 0.000 1.099 28 E CA -1.127 55.453 56.400 0.301 0.000 0.859 28 E CB 1.586 31.418 29.700 0.220 0.000 1.402 28 E HN 0.639 nan 8.360 nan 0.000 0.451 29 C N 0.582 119.981 119.300 0.165 0.000 2.391 29 C HA 0.615 5.075 4.460 0.000 0.000 0.339 29 C C 0.293 175.286 174.990 0.006 0.000 1.205 29 C CA -0.470 58.608 59.018 0.099 0.000 1.937 29 C CB 0.532 28.316 27.740 0.073 0.000 2.341 29 C HN 0.799 nan 8.230 nan 0.000 0.516 30 R N 2.963 123.406 120.500 -0.095 0.000 2.694 30 R HA 0.210 4.550 4.340 0.000 0.000 0.334 30 R C 0.530 176.770 176.300 -0.099 0.000 1.143 30 R CA 0.049 56.031 56.100 -0.196 0.000 1.073 30 R CB 0.425 30.425 30.300 -0.500 0.000 1.366 30 R HN 0.914 nan 8.270 nan 0.000 0.577 31 T N -1.820 112.714 114.554 -0.034 0.000 3.361 31 T HA 0.006 4.356 4.350 0.000 0.000 0.241 31 T C 1.530 176.234 174.700 0.007 0.000 0.998 31 T CA 0.206 62.298 62.100 -0.013 0.000 1.215 31 T CB -0.373 68.494 68.868 -0.001 0.000 1.196 31 T HN 0.418 nan 8.240 nan 0.000 0.376 32 C N 1.499 120.819 119.300 0.032 0.000 2.004 32 C HA 0.702 5.162 4.460 0.000 0.000 0.099 32 C C 1.687 176.713 174.990 0.060 0.000 2.836 32 C CA 0.215 59.264 59.018 0.052 0.000 1.782 32 C CB -0.343 27.447 27.740 0.084 0.000 2.361 32 C HN 0.404 nan 8.230 nan 0.000 0.244 33 S N -1.982 113.776 115.700 0.098 0.000 2.800 33 S HA 0.202 4.672 4.470 0.000 0.000 0.266 33 S C -0.164 174.528 174.600 0.153 0.000 1.029 33 S CA -0.401 57.854 58.200 0.092 0.000 1.302 33 S CB -0.585 62.647 63.200 0.052 0.000 1.212 33 S HN 0.685 nan 8.310 nan 0.000 0.683 34 Y N 2.626 122.952 120.300 0.043 0.000 2.914 34 Y HA 0.125 4.675 4.550 0.000 0.000 0.348 34 Y C -0.400 175.542 175.900 0.071 0.000 1.278 34 Y CA 0.804 58.939 58.100 0.058 0.000 1.491 34 Y CB 0.396 38.899 38.460 0.073 0.000 1.334 34 Y HN 0.021 nan 8.280 nan 0.000 0.650 35 V N 4.733 124.817 119.914 0.283 0.000 2.882 35 V HA 0.229 4.349 4.120 0.000 0.000 0.295 35 V C -1.367 174.837 176.094 0.183 0.000 1.273 35 V CA -0.896 61.588 62.300 0.307 0.000 0.949 35 V CB 1.907 33.799 31.823 0.116 0.000 1.071 35 V HN 0.758 nan 8.190 nan 0.000 0.432 36 E N 2.875 123.293 120.200 0.363 0.000 2.293 36 E HA 0.617 4.967 4.350 0.000 0.000 0.270 36 E C -0.412 176.288 176.600 0.165 0.000 0.879 36 E CA -0.956 55.605 56.400 0.268 0.000 0.756 36 E CB 2.477 32.468 29.700 0.484 0.000 1.208 36 E HN 0.790 nan 8.360 nan 0.000 0.428 37 E N 1.856 122.106 120.200 0.083 0.000 2.461 37 E HA 0.130 4.480 4.350 0.000 0.000 0.263 37 E C -0.210 176.393 176.600 0.006 0.000 1.143 37 E CA -0.343 56.069 56.400 0.020 0.000 0.994 37 E CB 0.358 30.069 29.700 0.019 0.000 0.973 37 E HN 0.595 nan 8.360 nan 0.000 0.457 38 A N 1.544 124.308 122.820 -0.094 0.000 2.466 38 A HA 0.325 4.645 4.320 0.000 0.000 0.238 38 A C 1.052 178.663 177.584 0.045 0.000 1.074 38 A CA 0.248 52.190 52.037 -0.158 0.000 0.774 38 A CB 0.533 19.424 19.000 -0.181 0.000 1.015 38 A HN 0.772 nan 8.150 nan 0.000 0.498 39 G N -0.083 108.825 108.800 0.179 0.000 2.471 39 G HA2 0.347 4.307 3.960 0.000 0.000 0.211 39 G HA3 0.347 4.307 3.960 0.000 0.000 0.211 39 G C 0.674 175.644 174.900 0.116 0.000 1.194 39 G CA 1.146 46.358 45.100 0.186 0.000 0.816 39 G HN 1.683 nan 8.290 nan 0.000 0.545 40 S N -0.666 115.113 115.700 0.132 0.000 2.607 40 S HA 0.566 5.036 4.470 0.000 0.000 0.273 40 S C -2.311 172.336 174.600 0.078 0.000 1.148 40 S CA -0.702 57.549 58.200 0.085 0.000 0.833 40 S CB 2.061 65.312 63.200 0.084 0.000 1.130 40 S HN 0.009 nan 8.310 nan 0.000 0.470 41 P HA 0.131 nan 4.420 nan 0.000 0.237 41 P C 0.238 177.582 177.300 0.073 0.000 1.178 41 P CA 0.135 63.260 63.100 0.041 0.000 0.766 41 P CB -0.154 31.563 31.700 0.027 0.000 0.876 42 L N 1.035 122.315 121.223 0.096 0.000 2.325 42 L HA 0.096 4.436 4.340 0.000 0.000 0.284 42 L C 1.033 178.006 176.870 0.171 0.000 1.089 42 L CA 0.197 55.104 54.840 0.112 0.000 0.836 42 L CB 0.551 42.661 42.059 0.086 0.000 1.184 42 L HN -0.308 nan 8.230 nan 0.000 0.444 43 V N 5.652 125.680 119.914 0.190 0.000 2.949 43 V HA 0.145 4.265 4.120 0.000 0.000 0.245 43 V C -0.105 176.166 176.094 0.295 0.000 1.086 43 V CA 0.307 62.759 62.300 0.254 0.000 1.097 43 V CB -0.577 31.383 31.823 0.228 0.000 0.762 43 V HN 0.770 nan 8.190 nan 0.000 0.470 44 Y N 0.346 120.705 120.300 0.098 0.000 2.552 44 Y HA 0.697 5.247 4.550 0.000 0.000 0.337 44 Y C -0.733 175.218 175.900 0.084 0.000 1.094 44 Y CA -1.441 56.712 58.100 0.088 0.000 1.028 44 Y CB 1.519 40.023 38.460 0.073 0.000 1.321 44 Y HN 0.049 nan 8.280 nan 0.000 0.456 45 R N 2.996 123.019 120.500 -0.795 0.000 2.651 45 R HA 0.322 4.662 4.340 0.000 0.000 0.278 45 R C -1.078 174.722 176.300 -0.833 0.000 1.010 45 R CA -0.435 55.305 56.100 -0.600 0.000 0.896 45 R CB 1.194 31.350 30.300 -0.239 0.000 1.211 45 R HN 0.947 nan 8.270 nan 0.000 0.456 46 H N 2.062 120.805 119.070 -0.545 0.000 2.422 46 H HA 0.281 4.837 4.556 0.000 0.000 0.303 46 H C -0.724 174.527 175.328 -0.128 0.000 1.033 46 H CA 1.256 57.140 56.048 -0.274 0.000 1.335 46 H CB 0.424 30.172 29.762 -0.024 0.000 1.458 46 H HN 0.759 nan 8.280 nan 0.000 0.556 47 E N -0.020 120.100 120.200 -0.135 0.000 4.395 47 E HA -0.188 4.162 4.350 0.000 0.000 0.190 47 E C 0.152 176.612 176.600 -0.233 0.000 1.926 47 E CA 0.305 56.614 56.400 -0.151 0.000 1.001 47 E CB -0.726 28.892 29.700 -0.136 0.000 1.026 47 E HN 0.519 nan 8.360 nan 0.000 0.337 48 L N 3.588 124.728 121.223 -0.137 0.000 2.084 48 L HA 0.140 4.480 4.340 0.000 0.000 0.202 48 L C 1.438 178.265 176.870 -0.073 0.000 1.074 48 L CA 0.650 55.422 54.840 -0.113 0.000 0.757 48 L CB 0.041 42.096 42.059 -0.006 0.000 0.918 48 L HN 0.494 nan 8.230 nan 0.000 0.444 49 I N 0.919 121.464 120.570 -0.041 0.000 2.260 49 I HA 0.051 4.221 4.170 0.000 0.000 0.297 49 I C -0.051 176.046 176.117 -0.033 0.000 1.143 49 I CA -0.228 61.056 61.300 -0.027 0.000 1.271 49 I CB 0.331 38.326 38.000 -0.008 0.000 1.461 49 I HN 0.138 nan 8.210 nan 0.000 0.530 50 T N 4.377 118.904 114.554 -0.044 0.000 2.868 50 T HA 0.150 4.500 4.350 0.000 0.000 0.292 50 T C 0.738 175.426 174.700 -0.019 0.000 1.028 50 T CA -0.128 61.947 62.100 -0.042 0.000 1.059 50 T CB 0.886 69.720 68.868 -0.058 0.000 0.991 50 T HN 0.510 nan 8.240 nan 0.000 0.531 51 N N -0.226 118.467 118.700 -0.011 0.000 2.036 51 N HA 0.195 4.935 4.740 0.000 0.000 0.228 51 N C -0.300 175.220 175.510 0.017 0.000 1.368 51 N CA -0.243 52.816 53.050 0.016 0.000 0.846 51 N CB 0.328 38.831 38.487 0.027 0.000 1.145 51 N HN 0.695 nan 8.380 nan 0.000 0.502 52 I N -1.968 118.596 120.570 -0.010 0.000 2.325 52 I HA 0.734 4.904 4.170 0.000 0.000 0.291 52 I C 0.982 177.081 176.117 -0.030 0.000 1.019 52 I CA -0.120 61.171 61.300 -0.014 0.000 1.302 52 I CB 0.857 38.840 38.000 -0.028 0.000 1.401 52 I HN 0.119 nan 8.210 nan 0.000 0.485 53 G N 3.655 112.439 108.800 -0.027 0.000 2.229 53 G HA2 -0.222 3.738 3.960 0.000 0.000 0.189 53 G HA3 -0.222 3.738 3.960 0.000 0.000 0.189 53 G C 0.615 175.458 174.900 -0.095 0.000 1.000 53 G CA 0.183 45.244 45.100 -0.064 0.000 0.663 53 G HN 0.720 nan 8.290 nan 0.000 0.493 54 E N -0.005 120.171 120.200 -0.040 0.000 2.187 54 E HA -0.090 4.260 4.350 0.000 0.000 0.199 54 E C 0.687 177.198 176.600 -0.148 0.000 1.004 54 E CA 1.489 57.849 56.400 -0.067 0.000 0.813 54 E CB -0.084 29.757 29.700 0.235 0.000 0.736 54 E HN 0.397 nan 8.360 nan 0.000 0.468 55 T N 0.486 115.050 114.554 0.017 0.000 3.585 55 T HA 0.418 4.768 4.350 0.000 0.000 0.252 55 T C -0.590 174.110 174.700 0.001 0.000 1.382 55 T CA -0.320 61.822 62.100 0.069 0.000 1.584 55 T CB 0.879 69.932 68.868 0.308 0.000 0.892 55 T HN 0.151 nan 8.240 nan 0.000 0.671 56 A N 0.911 123.663 122.820 -0.113 0.000 2.407 56 A HA 0.694 5.014 4.320 0.000 0.000 0.248 56 A C 1.155 178.698 177.584 -0.068 0.000 1.082 56 A CA 0.193 52.178 52.037 -0.087 0.000 0.785 56 A CB -0.372 18.555 19.000 -0.122 0.000 1.020 56 A HN 1.108 nan 8.150 nan 0.000 0.489 57 G N -0.180 108.603 108.800 -0.028 0.000 2.561 57 G HA2 0.074 4.034 3.960 0.000 0.000 0.214 57 G HA3 0.074 4.034 3.960 0.000 0.000 0.214 57 G C -0.161 174.761 174.900 0.036 0.000 0.124 57 G CA 0.301 45.399 45.100 -0.004 0.000 1.129 57 G HN 1.643 nan 8.290 nan 0.000 0.532 58 V N 4.768 124.725 119.914 0.072 0.000 2.656 58 V HA 0.138 4.258 4.120 0.000 0.000 0.312 58 V C 0.862 177.009 176.094 0.088 0.000 1.181 58 V CA -0.424 61.949 62.300 0.123 0.000 1.250 58 V CB 0.671 32.599 31.823 0.174 0.000 1.468 58 V HN 0.813 nan 8.190 nan 0.000 0.651 59 V N 0.871 120.822 119.914 0.063 0.000 3.098 59 V HA -0.163 3.957 4.120 0.000 0.000 0.298 59 V C 1.882 178.009 176.094 0.055 0.000 1.200 59 V CA 0.610 62.940 62.300 0.049 0.000 1.321 59 V CB 0.348 32.193 31.823 0.036 0.000 0.947 59 V HN 0.851 nan 8.190 nan 0.000 0.513 60 Q N 1.356 121.184 119.800 0.046 0.000 2.515 60 Q HA -0.162 4.178 4.340 0.000 0.000 0.215 60 Q C 1.265 177.290 176.000 0.043 0.000 0.983 60 Q CA 1.701 57.532 55.803 0.046 0.000 0.905 60 Q CB -0.063 28.698 28.738 0.038 0.000 0.961 60 Q HN 0.849 nan 8.270 nan 0.000 0.503 61 D N -0.246 120.178 120.400 0.041 0.000 2.354 61 D HA -0.040 4.600 4.640 0.000 0.000 0.209 61 D C 1.274 177.600 176.300 0.043 0.000 1.015 61 D CA 0.102 54.124 54.000 0.037 0.000 0.867 61 D CB 0.022 40.839 40.800 0.030 0.000 0.933 61 D HN 0.395 nan 8.370 nan 0.000 0.520 62 I N 1.135 121.738 120.570 0.056 0.000 3.055 62 I HA -0.146 4.024 4.170 0.000 0.000 0.277 62 I C 1.573 177.724 176.117 0.057 0.000 1.306 62 I CA 0.658 61.999 61.300 0.069 0.000 1.426 62 I CB 0.054 38.114 38.000 0.100 0.000 1.081 62 I HN -0.092 nan 8.210 nan 0.000 0.502 63 G N -0.537 108.292 108.800 0.049 0.000 2.709 63 G HA2 -0.112 3.848 3.960 0.000 0.000 0.208 63 G HA3 -0.112 3.848 3.960 0.000 0.000 0.208 63 G C 1.469 176.392 174.900 0.039 0.000 1.129 63 G CA 0.510 45.637 45.100 0.045 0.000 0.793 63 G HN 0.514 nan 8.290 nan 0.000 0.524 64 S N 0.169 115.890 115.700 0.035 0.000 2.561 64 S HA 0.020 4.490 4.470 0.000 0.000 0.225 64 S C 0.656 175.272 174.600 0.026 0.000 0.977 64 S CA 0.071 58.288 58.200 0.028 0.000 0.926 64 S CB 0.040 63.255 63.200 0.025 0.000 0.769 64 S HN 0.289 nan 8.310 nan 0.000 0.533 65 D N 3.387 123.804 120.400 0.029 0.000 2.336 65 D HA 0.142 4.782 4.640 0.000 0.000 0.249 65 D C -1.159 175.154 176.300 0.022 0.000 1.213 65 D CA -1.698 52.317 54.000 0.024 0.000 0.870 65 D CB 1.645 42.462 40.800 0.030 0.000 1.076 65 D HN 0.112 nan 8.370 nan 0.000 0.483 66 P HA -0.155 nan 4.420 nan 0.000 0.217 66 P C 1.377 178.681 177.300 0.007 0.000 1.151 66 P CA 1.201 64.309 63.100 0.013 0.000 0.828 66 P CB -0.173 31.532 31.700 0.010 0.000 0.788 67 T N -2.071 112.483 114.554 0.000 0.000 2.869 67 T HA -0.113 4.237 4.350 0.000 0.000 0.270 67 T C 1.116 175.802 174.700 -0.024 0.000 1.082 67 T CA 0.667 62.760 62.100 -0.012 0.000 1.123 67 T CB -1.079 67.780 68.868 -0.016 0.000 0.856 67 T HN -0.010 nan 8.240 nan 0.000 0.499 68 L N 2.348 123.564 121.223 -0.012 0.000 2.456 68 L HA 0.439 4.779 4.340 0.000 0.000 0.257 68 L C -1.844 175.011 176.870 -0.025 0.000 1.162 68 L CA -2.426 52.395 54.840 -0.031 0.000 0.808 68 L CB 0.496 42.556 42.059 0.002 0.000 1.136 68 L HN 0.089 nan 8.230 nan 0.000 0.466 69 P HA 0.346 nan 4.420 nan 0.000 0.287 69 P C -1.466 176.020 177.300 0.311 0.000 1.270 69 P CA -0.750 62.372 63.100 0.037 0.000 0.844 69 P CB 1.369 32.919 31.700 -0.250 0.000 1.068 70 R N 0.834 121.518 120.500 0.307 0.000 2.589 70 R HA 0.609 4.949 4.340 0.000 0.000 0.293 70 R C 0.109 176.510 176.300 0.168 0.000 0.963 70 R CA -0.600 55.637 56.100 0.228 0.000 0.905 70 R CB 1.642 32.016 30.300 0.124 0.000 1.144 70 R HN 0.660 nan 8.270 nan 0.000 0.459 71 S N -0.721 114.995 115.700 0.026 0.000 2.568 71 S HA 0.284 4.754 4.470 0.000 0.000 0.293 71 S C 0.014 174.618 174.600 0.006 0.000 1.089 71 S CA -0.855 57.304 58.200 -0.069 0.000 0.945 71 S CB 2.063 65.087 63.200 -0.293 0.000 1.077 71 S HN 0.625 nan 8.310 nan 0.000 0.485 72 D N 0.392 120.795 120.400 0.004 0.000 2.491 72 D HA 0.140 4.780 4.640 0.000 0.000 0.228 72 D C 0.362 176.667 176.300 0.008 0.000 1.183 72 D CA -0.462 53.547 54.000 0.015 0.000 0.827 72 D CB 0.044 40.852 40.800 0.014 0.000 0.989 72 D HN 0.417 nan 8.370 nan 0.000 0.494 73 R N 0.660 121.165 120.500 0.009 0.000 2.584 73 R HA 0.412 4.752 4.340 0.000 0.000 0.253 73 R C 0.419 176.717 176.300 -0.003 0.000 1.251 73 R CA -0.506 55.589 56.100 -0.009 0.000 1.129 73 R CB 0.413 30.688 30.300 -0.043 0.000 1.239 73 R HN 0.262 nan 8.270 nan 0.000 0.595 74 E N -0.279 119.891 120.200 -0.050 0.000 2.256 74 E HA 0.310 4.660 4.350 0.000 0.000 0.268 74 E C -0.578 175.827 176.600 -0.326 0.000 0.877 74 E CA -1.021 55.324 56.400 -0.092 0.000 0.757 74 E CB 1.176 30.878 29.700 0.002 0.000 1.183 74 E HN 0.618 nan 8.360 nan 0.000 0.418 75 C N 1.713 120.681 119.300 -0.553 0.000 2.705 75 C HA 0.226 4.686 4.460 0.000 0.000 0.348 75 C C -1.146 173.436 174.990 -0.680 0.000 1.386 75 C CA -1.026 57.341 59.018 -1.086 0.000 2.361 75 C CB -0.369 26.848 27.740 -0.872 0.000 2.486 75 C HN 0.728 nan 8.230 nan 0.000 0.728 76 P HA 0.013 nan 4.420 nan 0.000 0.225 76 P C 0.834 177.829 177.300 -0.507 0.000 1.156 76 P CA 1.484 64.337 63.100 -0.410 0.000 0.787 76 P CB 0.114 31.657 31.700 -0.261 0.000 0.802 77 K N -1.310 118.756 120.400 -0.557 0.000 2.602 77 K HA 0.080 4.400 4.320 0.000 0.000 0.245 77 K C 1.895 178.177 176.600 -0.531 0.000 1.288 77 K CA 0.725 56.696 56.287 -0.526 0.000 0.782 77 K CB -1.067 31.209 32.500 -0.374 0.000 1.694 77 K HN 0.029 nan 8.250 nan 0.000 0.384 78 c N 2.733 121.141 118.600 -0.320 0.000 2.385 78 c HA -0.073 4.497 4.570 0.000 0.000 0.312 78 c C 0.851 174.881 174.090 -0.101 0.000 1.472 78 c CA 0.386 56.611 56.329 -0.173 0.000 1.775 78 c CB -1.932 40.517 42.510 -0.103 0.000 1.662 78 c HN 0.532 nan 8.230 nan 0.000 0.583 79 H N 0.413 119.397 119.070 -0.144 0.000 2.968 79 H HA -0.165 4.391 4.556 0.000 0.000 0.301 79 H C 1.060 176.330 175.328 -0.097 0.000 1.049 79 H CA 1.353 57.323 56.048 -0.131 0.000 1.191 79 H CB -1.733 27.970 29.762 -0.100 0.000 1.344 79 H HN 0.723 nan 8.280 nan 0.000 0.347 80 S N -0.336 115.370 115.700 0.011 0.000 2.617 80 S HA 0.316 4.786 4.470 0.000 0.000 0.255 80 S C 1.324 175.934 174.600 0.017 0.000 1.318 80 S CA -0.264 57.946 58.200 0.017 0.000 0.978 80 S CB 0.985 64.195 63.200 0.017 0.000 0.961 80 S HN 0.373 nan 8.310 nan 0.000 0.582 81 R N 0.471 120.987 120.500 0.028 0.000 2.772 81 R HA 0.265 4.605 4.340 0.000 0.000 0.358 81 R C -0.905 175.424 176.300 0.048 0.000 1.143 81 R CA 0.011 56.130 56.100 0.033 0.000 1.153 81 R CB 0.515 30.826 30.300 0.018 0.000 1.329 81 R HN 0.533 nan 8.270 nan 0.000 0.615 82 E N 1.466 121.706 120.200 0.067 0.000 2.580 82 E HA 0.242 4.592 4.350 0.000 0.000 0.248 82 E C -1.093 175.574 176.600 0.112 0.000 1.018 82 E CA -0.533 55.913 56.400 0.076 0.000 0.775 82 E CB 1.160 30.897 29.700 0.061 0.000 1.378 82 E HN 0.208 nan 8.360 nan 0.000 0.401 83 N N 1.427 120.201 118.700 0.123 0.000 2.272 83 N HA 0.379 5.120 4.740 0.000 0.000 0.305 83 N C -1.219 174.363 175.510 0.120 0.000 1.103 83 N CA -0.622 52.521 53.050 0.156 0.000 0.791 83 N CB 2.942 41.569 38.487 0.232 0.000 1.356 83 N HN 0.149 nan 8.380 nan 0.000 0.486 84 V N 3.377 123.348 119.914 0.096 0.000 2.439 84 V HA 0.459 4.579 4.120 0.000 0.000 0.277 84 V C -0.914 175.172 176.094 -0.012 0.000 1.008 84 V CA -0.721 61.647 62.300 0.114 0.000 0.846 84 V CB -0.448 31.403 31.823 0.047 0.000 1.031 84 V HN 0.613 nan 8.190 nan 0.000 0.441 85 F N 5.976 125.677 119.950 -0.414 0.000 2.380 85 F HA 0.967 5.494 4.527 0.000 0.000 0.319 85 F C -0.340 175.192 175.800 -0.447 0.000 1.113 85 F CA -0.769 56.822 58.000 -0.682 0.000 1.056 85 F CB 1.072 39.520 39.000 -0.920 0.000 1.289 85 F HN 0.487 nan 8.300 nan 0.000 0.515 86 F N -1.552 118.288 119.950 -0.183 0.000 3.360 86 F HA 0.601 5.128 4.527 0.000 0.000 0.327 86 F C -1.614 174.028 175.800 -0.262 0.000 1.186 86 F CA -1.963 55.870 58.000 -0.277 0.000 0.903 86 F CB 0.664 39.535 39.000 -0.215 0.000 1.533 86 F HN 0.527 nan 8.300 nan 0.000 0.515 87 Q N -0.259 119.574 119.800 0.054 0.000 2.433 87 Q HA 0.486 4.826 4.340 0.000 0.000 0.279 87 Q C -0.826 174.915 176.000 -0.431 0.000 1.105 87 Q CA -1.386 54.320 55.803 -0.161 0.000 0.815 87 Q CB 2.308 30.968 28.738 -0.130 0.000 1.403 87 Q HN 0.770 nan 8.270 nan 0.000 0.435 88 S N 1.420 116.817 115.700 -0.505 0.000 3.074 88 S HA -0.112 4.358 4.470 0.000 0.000 0.359 88 S C 0.664 175.026 174.600 -0.397 0.000 1.207 88 S CA 0.162 58.046 58.200 -0.527 0.000 1.061 88 S CB 0.204 63.237 63.200 -0.279 0.000 0.769 88 S HN 0.414 nan 8.310 nan 0.000 0.512 89 Q N 2.934 122.463 119.800 -0.452 0.000 2.491 89 Q HA 0.018 4.358 4.340 0.000 0.000 0.214 89 Q C 0.435 176.298 176.000 -0.228 0.000 0.970 89 Q CA 0.420 56.010 55.803 -0.355 0.000 0.960 89 Q CB -0.092 28.409 28.738 -0.394 0.000 0.996 89 Q HN 0.727 nan 8.270 nan 0.000 0.524 90 Q N 1.539 121.222 119.800 -0.195 0.000 2.423 90 Q HA 0.079 4.419 4.340 0.000 0.000 0.235 90 Q C -0.318 175.613 176.000 -0.115 0.000 1.100 90 Q CA -0.383 55.342 55.803 -0.130 0.000 0.908 90 Q CB 0.451 29.128 28.738 -0.101 0.000 1.312 90 Q HN -0.054 nan 8.270 nan 0.000 0.497 91 R N 3.150 123.587 120.500 -0.106 0.000 4.510 91 R HA 0.044 4.384 4.340 0.000 0.000 0.170 91 R C -0.129 176.131 176.300 -0.067 0.000 1.906 91 R CA 0.290 56.337 56.100 -0.089 0.000 1.492 91 R CB -0.939 29.311 30.300 -0.083 0.000 1.383 91 R HN 0.433 nan 8.270 nan 0.000 0.823 92 R N 0.251 120.713 120.500 -0.063 0.000 2.732 92 R HA 0.214 4.554 4.340 0.000 0.000 0.278 92 R C 0.768 177.045 176.300 -0.039 0.000 0.976 92 R CA -0.613 55.459 56.100 -0.046 0.000 0.963 92 R CB 1.401 31.676 30.300 -0.042 0.000 1.150 92 R HN 0.067 nan 8.270 nan 0.000 0.478 93 K N 1.116 121.498 120.400 -0.029 0.000 1.967 93 K HA -0.127 4.193 4.320 0.000 0.000 0.212 93 K C 0.995 177.584 176.600 -0.019 0.000 1.044 93 K CA 1.786 58.059 56.287 -0.023 0.000 0.942 93 K CB -0.091 32.398 32.500 -0.017 0.000 0.726 93 K HN 0.700 nan 8.250 nan 0.000 0.440 94 D N 1.290 121.682 120.400 -0.013 0.000 2.411 94 D HA -0.098 4.542 4.640 0.000 0.000 0.226 94 D C 0.112 176.409 176.300 -0.005 0.000 0.988 94 D CA 0.634 54.630 54.000 -0.007 0.000 0.938 94 D CB -0.818 39.980 40.800 -0.003 0.000 0.883 94 D HN 0.053 nan 8.370 nan 0.000 0.525 95 T N 1.292 115.837 114.554 -0.014 0.000 2.908 95 T HA 0.147 4.497 4.350 0.000 0.000 0.325 95 T C 0.821 175.522 174.700 0.002 0.000 1.092 95 T CA 0.004 62.097 62.100 -0.012 0.000 1.125 95 T CB 0.943 69.789 68.868 -0.036 0.000 1.016 95 T HN 0.297 nan 8.240 nan 0.000 0.550 96 S N 1.751 117.464 115.700 0.021 0.000 2.669 96 S HA 0.468 4.938 4.470 0.000 0.000 0.270 96 S C 0.324 174.950 174.600 0.044 0.000 1.225 96 S CA -1.019 57.205 58.200 0.040 0.000 0.991 96 S CB 0.700 63.939 63.200 0.065 0.000 0.987 96 S HN 0.649 nan 8.310 nan 0.000 0.552 97 M N 1.699 121.333 119.600 0.056 0.000 2.989 97 M HA 0.258 4.738 4.480 0.000 0.000 0.307 97 M C -0.958 175.404 176.300 0.104 0.000 1.224 97 M CA -0.304 55.031 55.300 0.058 0.000 0.984 97 M CB 0.228 32.851 32.600 0.038 0.000 1.264 97 M HN 0.419 nan 8.290 nan 0.000 0.525 98 V N 0.691 120.704 119.914 0.166 0.000 3.170 98 V HA 0.442 4.562 4.120 0.000 0.000 0.309 98 V C 0.275 176.561 176.094 0.321 0.000 1.071 98 V CA -0.764 61.672 62.300 0.228 0.000 1.063 98 V CB 1.411 33.375 31.823 0.236 0.000 1.123 98 V HN 0.365 nan 8.190 nan 0.000 0.464 99 L N 0.796 122.210 121.223 0.317 0.000 2.330 99 L HA 0.627 4.967 4.340 0.000 0.000 0.271 99 L C -1.319 175.795 176.870 0.406 0.000 1.013 99 L CA -0.411 54.584 54.840 0.259 0.000 0.816 99 L CB 1.460 43.442 42.059 -0.128 0.000 1.287 99 L HN 0.372 nan 8.230 nan 0.000 0.435 100 F N 1.219 121.029 119.950 -0.233 0.000 2.460 100 F HA 0.566 5.093 4.527 0.000 0.000 0.341 100 F C -0.209 175.258 175.800 -0.556 0.000 1.130 100 F CA -1.004 56.893 58.000 -0.171 0.000 0.962 100 F CB 1.145 40.210 39.000 0.108 0.000 1.171 100 F HN 0.114 nan 8.300 nan 0.000 0.436 101 F N 1.587 121.218 119.950 -0.532 0.000 2.403 101 F HA 0.833 5.360 4.527 0.000 0.000 0.326 101 F C 0.028 175.546 175.800 -0.468 0.000 1.099 101 F CA -1.503 56.096 58.000 -0.668 0.000 1.036 101 F CB 0.821 39.078 39.000 -1.238 0.000 1.336 101 F HN 0.027 nan 8.300 nan 0.000 0.497 102 V N 0.080 119.999 119.914 0.008 0.000 2.932 102 V HA 0.247 4.367 4.120 0.000 0.000 0.307 102 V C -1.200 175.047 176.094 0.255 0.000 1.147 102 V CA -1.185 61.195 62.300 0.134 0.000 0.951 102 V CB 2.083 33.916 31.823 0.016 0.000 1.031 102 V HN 0.992 nan 8.190 nan 0.000 0.426 103 c N 5.123 123.885 118.600 0.269 0.000 2.415 103 c HA 0.467 5.037 4.570 0.000 0.000 0.369 103 c C 1.674 175.836 174.090 0.119 0.000 1.279 103 c CA -0.339 56.103 56.329 0.189 0.000 1.886 103 c CB -0.744 41.849 42.510 0.138 0.000 2.468 103 c HN 0.904 nan 8.230 nan 0.000 0.553 104 L N 4.120 125.400 121.223 0.095 0.000 2.395 104 L HA 0.063 4.403 4.340 0.000 0.000 0.218 104 L C 1.667 178.570 176.870 0.055 0.000 1.130 104 L CA 0.826 55.708 54.840 0.070 0.000 0.826 104 L CB -0.329 41.767 42.059 0.062 0.000 0.941 104 L HN 0.727 nan 8.230 nan 0.000 0.451 105 S N -1.136 114.595 115.700 0.051 0.000 2.484 105 S HA 0.177 4.647 4.470 0.000 0.000 0.242 105 S C 0.563 175.180 174.600 0.028 0.000 1.158 105 S CA 0.015 58.235 58.200 0.034 0.000 1.162 105 S CB 0.180 63.395 63.200 0.025 0.000 0.850 105 S HN 0.638 nan 8.310 nan 0.000 0.477 106 C N -1.778 117.548 119.300 0.043 0.000 5.837 106 C HA 0.273 4.733 4.460 0.000 0.000 0.320 106 C C 0.440 175.474 174.990 0.073 0.000 0.742 106 C CA 0.448 59.491 59.018 0.041 0.000 2.376 106 C CB -0.614 27.137 27.740 0.017 0.000 2.046 106 C HN 0.414 nan 8.230 nan 0.000 0.350 107 S N 1.082 116.843 115.700 0.102 0.000 3.807 107 S HA -0.116 4.354 4.470 0.000 0.000 0.304 107 S C -0.388 174.314 174.600 0.170 0.000 1.152 107 S CA 1.100 59.371 58.200 0.119 0.000 0.852 107 S CB -2.114 61.139 63.200 0.089 0.000 0.924 107 S HN 1.181 nan 8.310 nan 0.000 0.545 108 H N 0.349 119.475 119.070 0.094 0.000 2.508 108 H HA 0.713 5.269 4.556 0.000 0.000 0.344 108 H C 0.147 175.604 175.328 0.215 0.000 1.192 108 H CA -0.331 55.785 56.048 0.113 0.000 1.290 108 H CB 0.566 30.361 29.762 0.055 0.000 1.571 108 H HN 0.341 nan 8.280 nan 0.000 0.555 109 I N 5.625 125.890 120.570 -0.508 0.000 2.460 109 I HA 0.176 4.346 4.170 0.000 0.000 0.277 109 I C -0.935 175.078 176.117 -0.174 0.000 1.057 109 I CA -0.454 60.722 61.300 -0.208 0.000 1.179 109 I CB -0.147 37.773 38.000 -0.132 0.000 1.329 109 I HN 0.333 nan 8.210 nan 0.000 0.478 110 F N 2.375 122.228 119.950 -0.161 0.000 2.450 110 F HA 0.783 5.310 4.527 0.000 0.000 0.332 110 F C 0.206 175.979 175.800 -0.045 0.000 1.093 110 F CA -0.631 57.297 58.000 -0.121 0.000 1.003 110 F CB 0.907 39.852 39.000 -0.091 0.000 1.151 110 F HN 0.061 nan 8.300 nan 0.000 0.474 111 T N 0.554 115.045 114.554 -0.105 0.000 2.912 111 T HA 0.291 4.641 4.350 0.000 0.000 0.280 111 T C 0.630 175.327 174.700 -0.004 0.000 0.989 111 T CA -0.327 61.697 62.100 -0.126 0.000 0.995 111 T CB 1.435 70.125 68.868 -0.296 0.000 1.077 111 T HN 0.757 nan 8.240 nan 0.000 0.531 112 S N -0.290 115.489 115.700 0.132 0.000 2.588 112 S HA 0.178 4.648 4.470 0.000 0.000 0.245 112 S C -0.069 174.576 174.600 0.076 0.000 1.021 112 S CA -0.635 57.632 58.200 0.111 0.000 1.006 112 S CB -0.171 63.191 63.200 0.271 0.000 0.830 112 S HN 0.579 nan 8.310 nan 0.000 0.468 113 D N 2.149 122.569 120.400 0.034 0.000 2.382 113 D HA 0.158 4.798 4.640 0.000 0.000 0.245 113 D C 0.033 176.346 176.300 0.022 0.000 1.120 113 D CA 0.430 54.446 54.000 0.027 0.000 0.890 113 D CB 0.850 41.647 40.800 -0.005 0.000 1.201 113 D HN 0.423 nan 8.370 nan 0.000 0.433 114 Q N 2.392 122.208 119.800 0.027 0.000 2.215 114 Q HA 0.187 4.527 4.340 0.000 0.000 0.337 114 Q C 0.192 176.203 176.000 0.019 0.000 0.887 114 Q CA -0.203 55.612 55.803 0.021 0.000 1.134 114 Q CB 1.094 29.846 28.738 0.024 0.000 1.303 114 Q HN 0.338 nan 8.270 nan 0.000 0.421 115 K N -0.929 119.481 120.400 0.017 0.000 2.924 115 K HA 0.178 4.498 4.320 0.000 0.000 0.232 115 K C 0.211 176.818 176.600 0.013 0.000 1.932 115 K CA -0.333 55.963 56.287 0.016 0.000 1.209 115 K CB 0.534 33.047 32.500 0.021 0.000 2.242 115 K HN 0.070 nan 8.250 nan 0.000 0.463 116 N N 1.968 120.676 118.700 0.013 0.000 2.366 116 N HA 0.209 4.949 4.740 0.000 0.000 0.277 116 N C -0.764 174.748 175.510 0.002 0.000 1.275 116 N CA 0.256 53.312 53.050 0.010 0.000 0.964 116 N CB 0.693 39.188 38.487 0.014 0.000 1.167 116 N HN 0.057 nan 8.380 nan 0.000 0.568 117 K N 0.751 121.150 120.400 -0.001 0.000 2.535 117 K HA 0.440 4.760 4.320 0.000 0.000 0.251 117 K C -0.918 175.677 176.600 -0.008 0.000 0.942 117 K CA -0.494 55.790 56.287 -0.005 0.000 0.798 117 K CB 2.462 34.962 32.500 0.001 0.000 1.267 117 K HN 0.369 nan 8.250 nan 0.000 0.434 118 R N 0.732 121.220 120.500 -0.021 0.000 2.686 118 R HA 0.376 4.716 4.340 0.000 0.000 0.283 118 R C -0.073 176.224 176.300 -0.006 0.000 0.978 118 R CA -0.632 55.455 56.100 -0.021 0.000 0.897 118 R CB 2.010 32.276 30.300 -0.057 0.000 1.192 118 R HN 0.535 nan 8.270 nan 0.000 0.457 119 T N 0.511 115.073 114.554 0.013 0.000 2.971 119 T HA 0.083 4.433 4.350 0.000 0.000 0.252 119 T C 0.334 175.053 174.700 0.031 0.000 1.022 119 T CA 0.301 62.426 62.100 0.042 0.000 0.980 119 T CB 0.447 69.344 68.868 0.048 0.000 1.044 119 T HN 0.420 nan 8.240 nan 0.000 0.501 120 Q N 0.000 119.812 119.800 0.019 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 120 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481