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 2inp_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVNALYDYKF EPKDKVENFH GMQLLYVYWP DHLLFCAPFA LLVQPGMTFS DATA SEQUENCE ALVDEILKPA TAAHPDSAKA DFLNAEWLLN DEPFTPKADA SLKEQGIDHK DATA SEQUENCE SMLTVTTPGL KGMANAGY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.201 63.200 0.002 0.000 0.593 3 V N 2.823 122.705 119.914 -0.054 0.000 2.572 3 V HA 0.281 4.401 4.120 0.000 0.000 0.291 3 V C 0.006 175.999 176.094 -0.169 0.000 1.039 3 V CA -0.387 61.818 62.300 -0.157 0.000 1.055 3 V CB -0.006 31.643 31.823 -0.290 0.000 0.969 3 V HN 0.770 nan 8.190 nan 0.000 0.482 4 N N 3.576 122.171 118.700 -0.175 0.000 2.488 4 N HA 0.694 5.434 4.740 0.000 0.000 0.274 4 N C -0.118 175.246 175.510 -0.243 0.000 1.111 4 N CA 0.009 52.965 53.050 -0.158 0.000 0.974 4 N CB 1.694 40.119 38.487 -0.104 0.000 1.089 4 N HN 0.928 nan 8.380 nan 0.000 0.465 5 A N 0.801 123.492 122.820 -0.214 0.000 2.602 5 A HA 0.478 4.798 4.320 0.000 0.000 0.290 5 A C -0.312 177.202 177.584 -0.117 0.000 1.114 5 A CA -0.458 51.426 52.037 -0.255 0.000 0.683 5 A CB 0.671 19.385 19.000 -0.476 0.000 1.281 5 A HN 0.422 nan 8.150 nan 0.000 0.416 6 L N 0.321 121.543 121.223 -0.002 0.000 2.628 6 L HA 0.366 4.706 4.340 0.000 0.000 0.229 6 L C -0.331 176.694 176.870 0.259 0.000 1.137 6 L CA 0.742 55.665 54.840 0.138 0.000 0.909 6 L CB -1.340 40.849 42.059 0.217 0.000 1.137 6 L HN 0.716 nan 8.230 nan 0.000 0.470 7 Y N -5.035 115.320 120.300 0.092 0.000 2.764 7 Y HA 0.498 5.048 4.550 0.000 0.000 0.331 7 Y C -0.775 175.182 175.900 0.095 0.000 1.280 7 Y CA -2.421 55.726 58.100 0.079 0.000 1.065 7 Y CB 0.129 38.637 38.460 0.080 0.000 1.319 7 Y HN -0.133 nan 8.280 nan 0.000 0.453 8 D N 0.887 121.379 120.400 0.153 0.000 2.344 8 D HA 0.094 4.734 4.640 0.000 0.000 0.253 8 D C -1.497 174.778 176.300 -0.043 0.000 1.255 8 D CA 0.232 54.246 54.000 0.024 0.000 0.894 8 D CB -0.037 40.782 40.800 0.032 0.000 1.067 8 D HN 0.552 nan 8.370 nan 0.000 0.492 9 Y N 4.148 124.282 120.300 -0.276 0.000 2.600 9 Y HA 0.313 4.863 4.550 0.000 0.000 0.351 9 Y C -0.510 175.296 175.900 -0.157 0.000 1.042 9 Y CA -0.197 57.746 58.100 -0.262 0.000 1.333 9 Y CB 0.109 38.434 38.460 -0.224 0.000 1.172 9 Y HN 0.206 nan 8.280 nan 0.000 0.517 10 K N 5.587 125.625 120.400 -0.603 0.000 2.581 10 K HA 0.419 4.739 4.320 0.000 0.000 0.249 10 K C -1.875 174.276 176.600 -0.748 0.000 0.966 10 K CA -0.377 55.664 56.287 -0.411 0.000 0.811 10 K CB 1.408 33.781 32.500 -0.213 0.000 1.223 10 K HN 0.410 nan 8.250 nan 0.000 0.438 11 F N 0.683 120.567 119.950 -0.111 0.000 2.613 11 F HA 0.354 4.881 4.527 0.000 0.000 0.314 11 F C 0.393 176.169 175.800 -0.040 0.000 1.075 11 F CA -1.047 56.898 58.000 -0.092 0.000 0.945 11 F CB 1.517 40.430 39.000 -0.144 0.000 1.310 11 F HN 0.196 nan 8.300 nan 0.000 0.467 12 E N 2.447 122.733 120.200 0.144 0.000 2.366 12 E HA 0.214 4.564 4.350 0.000 0.000 0.266 12 E C -2.255 174.408 176.600 0.105 0.000 1.051 12 E CA -1.578 54.876 56.400 0.091 0.000 0.884 12 E CB 0.255 29.992 29.700 0.063 0.000 1.006 12 E HN 0.215 nan 8.360 nan 0.000 0.417 13 P HA 0.078 nan 4.420 nan 0.000 0.267 13 P C 0.363 177.720 177.300 0.095 0.000 1.205 13 P CA -0.007 63.151 63.100 0.097 0.000 0.765 13 P CB 0.898 32.660 31.700 0.103 0.000 0.828 14 K N 1.201 121.653 120.400 0.086 0.000 2.147 14 K HA -0.101 4.219 4.320 0.000 0.000 0.205 14 K C 0.354 177.029 176.600 0.125 0.000 1.049 14 K CA 1.216 57.546 56.287 0.073 0.000 0.936 14 K CB 0.073 32.602 32.500 0.048 0.000 0.722 14 K HN 0.487 nan 8.250 nan 0.000 0.446 15 D N 1.427 121.952 120.400 0.208 0.000 2.491 15 D HA -0.008 4.632 4.640 0.000 0.000 0.228 15 D C -0.379 176.227 176.300 0.510 0.000 1.183 15 D CA 0.052 54.304 54.000 0.420 0.000 0.827 15 D CB 0.113 41.164 40.800 0.418 0.000 0.989 15 D HN 0.290 nan 8.370 nan 0.000 0.494 16 K N -0.325 120.257 120.400 0.304 0.000 2.518 16 K HA 0.014 4.334 4.320 0.000 0.000 0.276 16 K C 1.188 177.919 176.600 0.218 0.000 0.974 16 K CA -0.406 56.017 56.287 0.227 0.000 0.986 16 K CB 1.310 33.879 32.500 0.114 0.000 0.901 16 K HN -0.237 nan 8.250 nan 0.000 0.497 17 V N 2.041 121.897 119.914 -0.097 0.000 2.546 17 V HA -0.258 3.862 4.120 0.000 0.000 0.254 17 V C 1.543 177.586 176.094 -0.084 0.000 1.076 17 V CA 2.221 64.220 62.300 -0.501 0.000 1.087 17 V CB -0.672 30.791 31.823 -0.600 0.000 0.674 17 V HN 0.898 nan 8.190 nan 0.000 0.470 18 E N 0.407 120.589 120.200 -0.030 0.000 2.333 18 E HA -0.121 4.229 4.350 0.000 0.000 0.198 18 E C 1.591 178.135 176.600 -0.093 0.000 1.007 18 E CA 0.900 57.273 56.400 -0.045 0.000 0.845 18 E CB -0.302 29.376 29.700 -0.036 0.000 0.766 18 E HN 0.606 nan 8.360 nan 0.000 0.507 19 N N -0.492 118.171 118.700 -0.061 0.000 2.383 19 N HA 0.020 4.760 4.740 0.000 0.000 0.192 19 N C -0.189 174.973 175.510 -0.580 0.000 1.141 19 N CA 0.338 53.194 53.050 -0.322 0.000 0.851 19 N CB 0.176 38.454 38.487 -0.348 0.000 0.976 19 N HN 0.198 nan 8.380 nan 0.000 0.465 20 F N -0.770 119.009 119.950 -0.285 0.000 2.654 20 F HA 0.217 4.744 4.527 0.000 0.000 0.303 20 F C 0.043 175.790 175.800 -0.089 0.000 1.099 20 F CA -0.480 57.416 58.000 -0.172 0.000 1.270 20 F CB -0.293 38.641 39.000 -0.110 0.000 1.024 20 F HN 0.035 nan 8.300 nan 0.000 0.548 21 H N -0.489 118.612 119.070 0.051 0.000 2.748 21 H HA -0.114 4.442 4.556 0.000 0.000 0.322 21 H C 1.562 176.906 175.328 0.027 0.000 1.208 21 H CA 0.299 56.359 56.048 0.021 0.000 1.151 21 H CB -1.374 28.392 29.762 0.006 0.000 1.505 21 H HN 0.525 nan 8.280 nan 0.000 0.429 22 G N -1.371 107.475 108.800 0.077 0.000 2.186 22 G HA2 -0.388 3.572 3.960 0.000 0.000 0.266 22 G HA3 -0.388 3.572 3.960 0.000 0.000 0.266 22 G C 0.436 175.358 174.900 0.037 0.000 0.982 22 G CA 0.895 46.019 45.100 0.042 0.000 0.670 22 G HN 0.395 nan 8.290 nan 0.000 0.533 23 M N -0.546 119.098 119.600 0.074 0.000 2.513 23 M HA 0.595 5.075 4.480 0.000 0.000 0.291 23 M C 0.435 176.728 176.300 -0.012 0.000 1.190 23 M CA -0.584 54.745 55.300 0.048 0.000 0.960 23 M CB 1.224 33.883 32.600 0.098 0.000 1.517 23 M HN 0.508 nan 8.290 nan 0.000 0.499 24 Q N 0.448 120.217 119.800 -0.053 0.000 2.379 24 Q HA 0.612 4.952 4.340 0.000 0.000 0.278 24 Q C -1.993 173.942 176.000 -0.108 0.000 1.068 24 Q CA -0.724 55.026 55.803 -0.088 0.000 0.816 24 Q CB 2.042 30.745 28.738 -0.058 0.000 1.387 24 Q HN 0.690 nan 8.270 nan 0.000 0.413 25 L N 2.794 123.937 121.223 -0.134 0.000 2.416 25 L HA 0.312 4.652 4.340 0.000 0.000 0.272 25 L C -0.626 175.952 176.870 -0.486 0.000 1.161 25 L CA -0.440 54.130 54.840 -0.448 0.000 0.845 25 L CB 0.714 42.314 42.059 -0.766 0.000 1.119 25 L HN 0.605 nan 8.230 nan 0.000 0.464 26 L N 4.509 125.436 121.223 -0.494 0.000 2.410 26 L HA 0.467 4.807 4.340 0.000 0.000 0.270 26 L C -1.151 175.421 176.870 -0.497 0.000 0.983 26 L CA -0.164 54.416 54.840 -0.433 0.000 0.822 26 L CB 1.524 43.452 42.059 -0.219 0.000 1.285 26 L HN 0.241 nan 8.230 nan 0.000 0.409 27 Y N 3.747 124.030 120.300 -0.028 0.000 2.352 27 Y HA 0.726 5.276 4.550 -0.000 0.000 0.326 27 Y C -0.121 175.816 175.900 0.062 0.000 1.166 27 Y CA -0.885 57.226 58.100 0.019 0.000 1.182 27 Y CB 1.843 40.300 38.460 -0.005 0.000 1.216 27 Y HN 0.299 nan 8.280 nan 0.000 0.474 28 V N 3.204 123.276 119.914 0.264 0.000 2.577 28 V HA 0.213 4.333 4.120 0.000 0.000 0.303 28 V C -1.319 174.895 176.094 0.199 0.000 1.042 28 V CA -1.240 61.193 62.300 0.221 0.000 0.872 28 V CB 1.618 33.553 31.823 0.187 0.000 0.998 28 V HN 0.755 nan 8.190 nan 0.000 0.423 29 Y N 4.337 124.663 120.300 0.043 0.000 2.331 29 Y HA 0.477 5.027 4.550 0.000 0.000 0.338 29 Y C -0.967 174.988 175.900 0.092 0.000 0.976 29 Y CA -0.852 57.257 58.100 0.014 0.000 1.137 29 Y CB 1.215 39.688 38.460 0.023 0.000 1.172 29 Y HN 0.761 nan 8.280 nan 0.000 0.478 30 W N 11.407 132.612 121.300 -0.159 0.000 2.298 30 W HA 0.468 5.128 4.660 -0.000 0.000 0.327 30 W C -2.805 173.514 176.519 -0.335 0.000 0.988 30 W CA -3.612 53.571 57.345 -0.271 0.000 1.448 30 W CB 0.434 29.801 29.460 -0.155 0.000 1.243 30 W HN 0.445 nan 8.180 nan 0.000 0.388 31 P HA -0.008 nan 4.420 nan 0.000 0.269 31 P C -0.120 177.031 177.300 -0.247 0.000 1.217 31 P CA 0.946 63.727 63.100 -0.531 0.000 0.783 31 P CB 0.659 32.057 31.700 -0.504 0.000 0.898 32 D N -0.330 119.950 120.400 -0.200 0.000 2.870 32 D HA -0.197 4.443 4.640 0.000 0.000 0.228 32 D C -0.488 175.357 176.300 -0.758 0.000 1.147 32 D CA 1.253 55.054 54.000 -0.330 0.000 0.757 32 D CB -2.006 38.600 40.800 -0.323 0.000 1.091 32 D HN 0.636 nan 8.370 nan 0.000 0.429 33 H N -0.996 117.804 119.070 -0.449 0.000 2.947 33 H HA 0.298 4.854 4.556 0.000 0.000 0.222 33 H C 1.348 176.531 175.328 -0.242 0.000 1.414 33 H CA -0.371 55.338 56.048 -0.565 0.000 1.224 33 H CB -0.079 28.935 29.762 -1.247 0.000 2.100 33 H HN 0.009 nan 8.280 nan 0.000 0.524 34 L N 0.389 121.556 121.223 -0.093 0.000 2.642 34 L HA -0.138 4.202 4.340 0.000 0.000 0.236 34 L C 2.032 178.827 176.870 -0.125 0.000 1.169 34 L CA 0.303 55.153 54.840 0.017 0.000 0.851 34 L CB -0.199 41.940 42.059 0.134 0.000 0.968 34 L HN 0.397 nan 8.230 nan 0.000 0.453 35 L N 0.290 121.087 121.223 -0.711 0.000 2.034 35 L HA -0.213 4.127 4.340 0.000 0.000 0.217 35 L C 0.622 177.146 176.870 -0.575 0.000 1.077 35 L CA 1.712 55.938 54.840 -1.023 0.000 0.769 35 L CB -0.502 40.865 42.059 -1.153 0.000 0.890 35 L HN -0.032 nan 8.230 nan 0.000 0.435 36 F N -0.437 119.521 119.950 0.013 0.000 2.421 36 F HA 0.179 4.706 4.527 -0.000 0.000 0.358 36 F C 1.876 177.685 175.800 0.014 0.000 1.115 36 F CA -0.418 57.621 58.000 0.066 0.000 1.160 36 F CB 0.105 39.134 39.000 0.048 0.000 1.123 36 F HN 0.200 nan 8.300 nan 0.000 0.508 37 C N 0.863 120.266 119.300 0.171 0.000 2.432 37 C HA 0.486 4.946 4.460 0.000 0.000 0.280 37 C C 1.059 176.079 174.990 0.051 0.000 1.353 37 C CA 0.235 59.315 59.018 0.103 0.000 1.766 37 C CB -1.477 26.320 27.740 0.093 0.000 1.924 37 C HN 0.798 nan 8.230 nan 0.000 0.509 38 A N -0.085 122.753 122.820 0.030 0.000 2.556 38 A HA 0.790 5.110 4.320 0.000 0.000 0.294 38 A C -2.940 174.570 177.584 -0.125 0.000 1.091 38 A CA -1.277 50.725 52.037 -0.058 0.000 0.704 38 A CB 0.138 19.120 19.000 -0.030 0.000 1.300 38 A HN 0.173 nan 8.150 nan 0.000 0.406 39 P HA 0.194 nan 4.420 nan 0.000 0.264 39 P C -0.656 176.615 177.300 -0.048 0.000 1.183 39 P CA 0.539 63.554 63.100 -0.142 0.000 0.763 39 P CB -0.027 31.629 31.700 -0.074 0.000 0.807 40 F N 1.007 121.028 119.950 0.117 0.000 2.563 40 F HA 0.217 4.744 4.527 0.000 0.000 0.363 40 F C 1.221 177.124 175.800 0.171 0.000 1.123 40 F CA -0.441 57.609 58.000 0.083 0.000 1.307 40 F CB 0.363 39.350 39.000 -0.021 0.000 1.115 40 F HN 0.229 nan 8.300 nan 0.000 0.592 41 A N 5.942 128.983 122.820 0.368 0.000 2.256 41 A HA 0.693 5.013 4.320 0.000 0.000 0.317 41 A C -0.810 176.818 177.584 0.073 0.000 1.318 41 A CA -0.571 51.618 52.037 0.254 0.000 0.894 41 A CB 0.264 19.447 19.000 0.306 0.000 1.165 41 A HN 0.761 nan 8.150 nan 0.000 0.525 42 L N 2.511 123.698 121.223 -0.060 0.000 2.346 42 L HA 0.529 4.869 4.340 0.000 0.000 0.274 42 L C -0.817 175.980 176.870 -0.122 0.000 1.007 42 L CA -0.961 53.827 54.840 -0.087 0.000 0.818 42 L CB 1.961 43.956 42.059 -0.107 0.000 1.284 42 L HN 0.633 nan 8.230 nan 0.000 0.424 43 L N 4.709 125.890 121.223 -0.070 0.000 2.276 43 L HA 0.606 4.946 4.340 0.000 0.000 0.286 43 L C -0.368 176.470 176.870 -0.054 0.000 1.024 43 L CA -0.291 54.524 54.840 -0.041 0.000 0.826 43 L CB 1.455 43.535 42.059 0.035 0.000 1.211 43 L HN 0.389 nan 8.230 nan 0.000 0.422 44 V N 1.730 121.602 119.914 -0.070 0.000 3.001 44 V HA 0.606 4.726 4.120 0.000 0.000 0.314 44 V C -0.334 175.729 176.094 -0.051 0.000 1.099 44 V CA -0.973 61.282 62.300 -0.075 0.000 0.989 44 V CB 1.708 33.465 31.823 -0.109 0.000 1.040 44 V HN 0.737 nan 8.190 nan 0.000 0.434 45 Q N 2.740 122.512 119.800 -0.047 0.000 2.296 45 Q HA 0.300 4.640 4.340 0.000 0.000 0.262 45 Q C -1.756 174.222 176.000 -0.036 0.000 0.981 45 Q CA -1.450 54.334 55.803 -0.032 0.000 0.905 45 Q CB 1.619 30.340 28.738 -0.028 0.000 1.186 45 Q HN 0.602 nan 8.270 nan 0.000 0.399 46 P HA -0.190 nan 4.420 nan 0.000 0.216 46 P C 0.872 178.163 177.300 -0.016 0.000 1.153 46 P CA 1.386 64.470 63.100 -0.025 0.000 0.858 46 P CB 0.188 31.874 31.700 -0.023 0.000 0.789 47 G N -1.047 107.745 108.800 -0.014 0.000 2.985 47 G HA2 0.101 4.061 3.960 0.000 0.000 0.209 47 G HA3 0.101 4.061 3.960 0.000 0.000 0.209 47 G C 0.653 175.546 174.900 -0.011 0.000 1.165 47 G CA -0.160 44.934 45.100 -0.009 0.000 0.776 47 G HN 0.289 nan 8.290 nan 0.000 0.541 48 M N 0.633 120.220 119.600 -0.021 0.000 2.228 48 M HA 0.489 4.969 4.480 0.000 0.000 0.326 48 M C 0.506 176.798 176.300 -0.014 0.000 1.122 48 M CA -0.449 54.836 55.300 -0.025 0.000 1.161 48 M CB 0.443 33.016 32.600 -0.045 0.000 1.437 48 M HN -0.022 nan 8.290 nan 0.000 0.465 49 T N -0.966 113.584 114.554 -0.007 0.000 2.868 49 T HA 0.216 4.566 4.350 0.000 0.000 0.292 49 T C 0.501 175.222 174.700 0.034 0.000 1.028 49 T CA -0.516 61.600 62.100 0.026 0.000 1.059 49 T CB 0.669 69.554 68.868 0.028 0.000 0.991 49 T HN 0.672 nan 8.240 nan 0.000 0.531 50 F N 1.031 120.939 119.950 -0.070 0.000 2.202 50 F HA -0.092 4.435 4.527 0.000 0.000 0.301 50 F C 2.791 178.534 175.800 -0.096 0.000 1.082 50 F CA 1.935 59.872 58.000 -0.106 0.000 1.313 50 F CB -0.430 38.489 39.000 -0.135 0.000 1.024 50 F HN 0.684 nan 8.300 nan 0.000 0.495 51 S N -0.421 115.350 115.700 0.118 0.000 2.387 51 S HA -0.096 4.374 4.470 0.000 0.000 0.226 51 S C 2.291 176.878 174.600 -0.022 0.000 1.026 51 S CA 0.952 59.192 58.200 0.066 0.000 0.972 51 S CB -0.600 62.639 63.200 0.066 0.000 0.814 51 S HN 0.442 nan 8.310 nan 0.000 0.477 52 A N 1.596 124.392 122.820 -0.041 0.000 1.902 52 A HA -0.014 4.306 4.320 0.000 0.000 0.217 52 A C 2.115 179.629 177.584 -0.117 0.000 1.181 52 A CA 1.655 53.654 52.037 -0.063 0.000 0.623 52 A CB -0.935 18.034 19.000 -0.052 0.000 0.818 52 A HN 0.576 nan 8.150 nan 0.000 0.443 53 L N 0.142 121.251 121.223 -0.189 0.000 1.971 53 L HA -0.170 4.170 4.340 0.000 0.000 0.215 53 L C 2.378 179.084 176.870 -0.274 0.000 1.072 53 L CA 2.398 57.069 54.840 -0.282 0.000 0.758 53 L CB -0.733 41.049 42.059 -0.462 0.000 0.889 53 L HN 0.159 nan 8.230 nan 0.000 0.433 54 V N 0.063 119.809 119.914 -0.282 0.000 2.287 54 V HA -0.290 3.830 4.120 0.000 0.000 0.248 54 V C 2.230 178.276 176.094 -0.080 0.000 1.053 54 V CA 2.158 64.367 62.300 -0.151 0.000 1.027 54 V CB -0.855 30.970 31.823 0.003 0.000 0.646 54 V HN 0.505 nan 8.190 nan 0.000 0.447 55 D N -0.763 119.604 120.400 -0.054 0.000 2.213 55 D HA -0.062 4.578 4.640 0.000 0.000 0.205 55 D C 2.186 178.455 176.300 -0.052 0.000 0.961 55 D CA 0.856 54.839 54.000 -0.027 0.000 0.853 55 D CB 0.030 40.824 40.800 -0.009 0.000 0.967 55 D HN 0.539 nan 8.370 nan 0.000 0.496 56 E N -0.493 119.660 120.200 -0.078 0.000 2.276 56 E HA 0.026 4.376 4.350 0.000 0.000 0.193 56 E C 1.435 177.969 176.600 -0.111 0.000 0.983 56 E CA 0.260 56.612 56.400 -0.080 0.000 0.861 56 E CB 0.698 30.355 29.700 -0.072 0.000 0.817 56 E HN 0.156 nan 8.360 nan 0.000 0.485 57 I N -0.150 120.330 120.570 -0.150 0.000 3.393 57 I HA -0.041 4.129 4.170 0.000 0.000 0.250 57 I C 2.132 178.093 176.117 -0.259 0.000 1.122 57 I CA 0.292 61.476 61.300 -0.193 0.000 1.484 57 I CB -1.167 36.718 38.000 -0.191 0.000 1.468 57 I HN 0.088 nan 8.210 nan 0.000 0.461 58 L N 1.476 122.530 121.223 -0.282 0.000 2.056 58 L HA -0.113 4.227 4.340 0.000 0.000 0.207 58 L C 2.456 179.100 176.870 -0.378 0.000 1.078 58 L CA 2.005 56.607 54.840 -0.397 0.000 0.749 58 L CB -0.729 41.036 42.059 -0.489 0.000 0.901 58 L HN 0.089 nan 8.230 nan 0.000 0.433 59 K N -0.128 120.147 120.400 -0.209 0.000 2.002 59 K HA -0.096 4.224 4.320 0.000 0.000 0.209 59 K C -0.537 176.017 176.600 -0.076 0.000 1.048 59 K CA 1.940 58.190 56.287 -0.063 0.000 0.930 59 K CB -1.423 31.083 32.500 0.010 0.000 0.714 59 K HN 0.238 nan 8.250 nan 0.000 0.438 60 P HA -0.083 nan 4.420 nan 0.000 0.217 60 P C 0.684 177.882 177.300 -0.170 0.000 1.150 60 P CA 1.644 64.685 63.100 -0.097 0.000 0.832 60 P CB -0.078 31.563 31.700 -0.097 0.000 0.787 61 A N -0.407 122.210 122.820 -0.339 0.000 2.019 61 A HA -0.150 4.170 4.320 0.000 0.000 0.219 61 A C 1.991 179.237 177.584 -0.563 0.000 1.164 61 A CA 2.318 53.974 52.037 -0.635 0.000 0.644 61 A CB -1.699 16.595 19.000 -1.175 0.000 0.805 61 A HN 0.365 nan 8.150 nan 0.000 0.449 62 T N -4.299 110.097 114.554 -0.263 0.000 3.054 62 T HA 0.517 4.867 4.350 0.000 0.000 0.255 62 T C 1.585 176.539 174.700 0.423 0.000 1.035 62 T CA 0.769 62.903 62.100 0.056 0.000 0.941 62 T CB 0.217 69.105 68.868 0.033 0.000 1.026 62 T HN 0.450 nan 8.240 nan 0.000 0.533 63 A N 1.624 124.585 122.820 0.236 0.000 2.024 63 A HA 0.288 4.609 4.320 0.000 0.000 0.220 63 A C 2.611 180.385 177.584 0.318 0.000 1.164 63 A CA 1.518 53.701 52.037 0.244 0.000 0.643 63 A CB -1.141 17.936 19.000 0.127 0.000 0.806 63 A HN 0.753 nan 8.150 nan 0.000 0.451 64 A N -1.654 121.420 122.820 0.422 0.000 2.121 64 A HA -0.040 4.280 4.320 0.000 0.000 0.218 64 A C 1.261 179.002 177.584 0.262 0.000 1.154 64 A CA 0.551 52.774 52.037 0.309 0.000 0.679 64 A CB -0.505 18.664 19.000 0.282 0.000 0.795 64 A HN 0.622 nan 8.150 nan 0.000 0.458 65 H N -0.100 119.186 119.070 0.359 0.000 2.580 65 H HA 0.235 4.791 4.556 0.000 0.000 0.322 65 H C -1.911 173.564 175.328 0.244 0.000 1.082 65 H CA -1.867 54.327 56.048 0.244 0.000 1.383 65 H CB 1.465 31.465 29.762 0.396 0.000 1.450 65 H HN 0.004 nan 8.280 nan 0.000 0.505 66 P HA -0.126 nan 4.420 nan 0.000 0.219 66 P C 0.689 178.188 177.300 0.331 0.000 1.146 66 P CA 1.033 64.240 63.100 0.179 0.000 0.808 66 P CB 0.414 32.134 31.700 0.033 0.000 0.779 67 D N -1.480 119.289 120.400 0.616 0.000 2.310 67 D HA -0.097 4.543 4.640 0.000 0.000 0.212 67 D C 1.984 178.515 176.300 0.386 0.000 0.965 67 D CA 0.927 55.206 54.000 0.464 0.000 0.879 67 D CB -0.648 40.444 40.800 0.487 0.000 0.921 67 D HN 0.133 nan 8.370 nan 0.000 0.510 68 S N -0.026 115.947 115.700 0.455 0.000 2.383 68 S HA -0.079 4.391 4.470 0.000 0.000 0.227 68 S C 2.038 176.696 174.600 0.096 0.000 1.026 68 S CA 1.110 59.487 58.200 0.295 0.000 0.981 68 S CB -0.046 63.400 63.200 0.410 0.000 0.818 68 S HN 0.218 nan 8.310 nan 0.000 0.472 69 A N 2.554 125.446 122.820 0.119 0.000 1.902 69 A HA -0.101 4.219 4.320 0.000 0.000 0.217 69 A C 2.032 179.621 177.584 0.009 0.000 1.181 69 A CA 1.860 53.936 52.037 0.065 0.000 0.623 69 A CB -0.484 18.561 19.000 0.075 0.000 0.818 69 A HN 0.666 nan 8.150 nan 0.000 0.443 70 K N 0.124 120.526 120.400 0.003 0.000 2.374 70 K HA 0.404 4.724 4.320 0.000 0.000 0.196 70 K C 0.518 177.046 176.600 -0.121 0.000 1.023 70 K CA 0.603 56.870 56.287 -0.033 0.000 1.103 70 K CB -1.147 31.355 32.500 0.004 0.000 0.848 70 K HN 0.303 nan 8.250 nan 0.000 0.528 71 A N 1.746 124.415 122.820 -0.252 0.000 2.483 71 A HA 0.095 4.415 4.320 0.000 0.000 0.238 71 A C -0.449 176.856 177.584 -0.465 0.000 1.070 71 A CA 0.116 51.820 52.037 -0.554 0.000 0.770 71 A CB 0.066 18.234 19.000 -1.386 0.000 1.008 71 A HN 0.334 nan 8.150 nan 0.000 0.497 72 D N 1.662 121.837 120.400 -0.376 0.000 2.460 72 D HA 0.386 5.026 4.640 0.000 0.000 0.268 72 D C 0.107 176.341 176.300 -0.110 0.000 1.153 72 D CA -0.433 53.469 54.000 -0.164 0.000 0.929 72 D CB -0.358 40.406 40.800 -0.060 0.000 1.015 72 D HN 0.283 nan 8.370 nan 0.000 0.502 73 F N 1.317 121.264 119.950 -0.004 0.000 2.171 73 F HA -0.098 4.429 4.527 0.000 0.000 0.300 73 F C 2.183 178.217 175.800 0.389 0.000 1.090 73 F CA 0.567 58.587 58.000 0.034 0.000 1.293 73 F CB -0.205 38.782 39.000 -0.021 0.000 1.013 73 F HN 0.379 nan 8.300 nan 0.000 0.486 74 L N 0.232 121.756 121.223 0.501 0.000 2.079 74 L HA -0.211 4.129 4.340 0.000 0.000 0.210 74 L C 1.027 178.180 176.870 0.472 0.000 1.081 74 L CA 1.755 56.899 54.840 0.507 0.000 0.752 74 L CB -0.457 41.768 42.059 0.277 0.000 0.896 74 L HN 0.171 nan 8.230 nan 0.000 0.433 75 N N 0.108 118.992 118.700 0.308 0.000 2.251 75 N HA 0.168 4.908 4.740 0.000 0.000 0.217 75 N C 0.288 175.906 175.510 0.179 0.000 1.124 75 N CA 0.350 53.520 53.050 0.200 0.000 0.843 75 N CB 0.454 38.999 38.487 0.096 0.000 1.024 75 N HN 0.234 nan 8.380 nan 0.000 0.501 76 A N 0.589 123.550 122.820 0.236 0.000 2.257 76 A HA 0.382 4.702 4.320 0.000 0.000 0.290 76 A C 0.089 177.674 177.584 0.002 0.000 1.201 76 A CA -0.409 51.635 52.037 0.013 0.000 0.863 76 A CB 0.570 19.473 19.000 -0.162 0.000 1.256 76 A HN 0.174 nan 8.150 nan 0.000 0.506 77 E N -0.340 119.800 120.200 -0.100 0.000 2.152 77 E HA 0.283 4.633 4.350 0.000 0.000 0.285 77 E C -1.658 174.875 176.600 -0.112 0.000 1.043 77 E CA 0.219 56.604 56.400 -0.025 0.000 0.839 77 E CB 0.622 30.323 29.700 0.002 0.000 1.069 77 E HN 0.488 nan 8.360 nan 0.000 0.399 78 W N 3.205 124.587 121.300 0.137 0.000 2.578 78 W HA 0.465 5.125 4.660 -0.000 0.000 0.346 78 W C -0.763 175.882 176.519 0.209 0.000 1.075 78 W CA -0.684 56.789 57.345 0.214 0.000 1.233 78 W CB 0.728 30.405 29.460 0.362 0.000 1.358 78 W HN 0.247 nan 8.180 nan 0.000 0.574 79 L N 2.807 124.289 121.223 0.431 0.000 2.381 79 L HA 0.557 4.897 4.340 0.000 0.000 0.268 79 L C -0.916 176.106 176.870 0.254 0.000 0.997 79 L CA -1.409 53.611 54.840 0.301 0.000 0.818 79 L CB 1.763 43.937 42.059 0.191 0.000 1.310 79 L HN 0.362 nan 8.230 nan 0.000 0.416 80 L N 3.922 125.220 121.223 0.124 0.000 2.343 80 L HA 0.433 4.773 4.340 0.000 0.000 0.278 80 L C -0.320 176.556 176.870 0.010 0.000 0.996 80 L CA -0.421 54.379 54.840 -0.066 0.000 0.831 80 L CB 1.023 42.867 42.059 -0.359 0.000 1.232 80 L HN 0.727 nan 8.230 nan 0.000 0.413 81 N N 4.113 122.827 118.700 0.024 0.000 2.707 81 N HA -0.243 4.497 4.740 0.000 0.000 0.253 81 N C -0.049 175.495 175.510 0.056 0.000 0.998 81 N CA 1.368 54.441 53.050 0.039 0.000 0.751 81 N CB -0.758 37.740 38.487 0.019 0.000 0.920 81 N HN 0.815 nan 8.380 nan 0.000 0.539 82 D N -2.673 117.775 120.400 0.081 0.000 2.911 82 D HA -0.141 4.499 4.640 0.000 0.000 0.199 82 D C -0.277 176.076 176.300 0.089 0.000 1.041 82 D CA 1.302 55.353 54.000 0.086 0.000 1.013 82 D CB -0.491 40.348 40.800 0.066 0.000 1.093 82 D HN 0.480 nan 8.370 nan 0.000 0.431 83 E N 0.265 120.524 120.200 0.099 0.000 2.202 83 E HA 0.515 4.865 4.350 0.000 0.000 0.272 83 E C -2.324 174.371 176.600 0.158 0.000 0.951 83 E CA -2.005 54.460 56.400 0.110 0.000 0.813 83 E CB 0.953 30.712 29.700 0.098 0.000 1.151 83 E HN -0.011 nan 8.360 nan 0.000 0.398 84 P HA 0.174 nan 4.420 nan 0.000 0.269 84 P C -0.810 176.646 177.300 0.261 0.000 1.215 84 P CA 0.010 63.221 63.100 0.184 0.000 0.780 84 P CB 0.308 32.077 31.700 0.116 0.000 0.898 85 F N 0.511 120.517 119.950 0.094 0.000 2.628 85 F HA 0.461 4.988 4.527 0.000 0.000 0.309 85 F C -1.412 174.398 175.800 0.016 0.000 1.108 85 F CA -0.247 57.782 58.000 0.048 0.000 0.971 85 F CB 1.468 40.511 39.000 0.071 0.000 1.279 85 F HN 0.074 nan 8.300 nan 0.000 0.441 86 T N 6.242 120.236 114.554 -0.933 0.000 2.864 86 T HA 0.400 4.750 4.350 0.000 0.000 0.310 86 T C -2.757 171.161 174.700 -1.303 0.000 1.040 86 T CA -1.249 60.375 62.100 -0.794 0.000 0.977 86 T CB 1.109 69.738 68.868 -0.398 0.000 0.976 86 T HN 0.273 nan 8.240 nan 0.000 0.459 87 P HA 0.130 nan 4.420 nan 0.000 0.266 87 P C -0.480 176.359 177.300 -0.768 0.000 1.195 87 P CA -0.272 61.999 63.100 -1.382 0.000 0.768 87 P CB 0.466 31.082 31.700 -1.806 0.000 0.838 88 K N 2.313 122.388 120.400 -0.542 0.000 2.292 88 K HA 0.402 4.722 4.320 0.000 0.000 0.270 88 K C 1.094 177.597 176.600 -0.162 0.000 1.062 88 K CA -0.391 55.729 56.287 -0.278 0.000 0.916 88 K CB 1.044 33.441 32.500 -0.172 0.000 1.166 88 K HN 0.337 nan 8.250 nan 0.000 0.458 89 A N 3.038 125.789 122.820 -0.116 0.000 1.958 89 A HA -0.204 4.116 4.320 0.000 0.000 0.221 89 A C 1.051 178.658 177.584 0.038 0.000 1.178 89 A CA 1.691 53.732 52.037 0.007 0.000 0.642 89 A CB -0.070 18.936 19.000 0.010 0.000 0.816 89 A HN 0.689 nan 8.150 nan 0.000 0.453 90 D N -1.257 119.144 120.400 0.002 0.000 2.433 90 D HA 0.397 5.037 4.640 0.000 0.000 0.211 90 D C 0.591 176.895 176.300 0.007 0.000 1.114 90 D CA 0.629 54.634 54.000 0.008 0.000 0.837 90 D CB 0.187 40.985 40.800 -0.002 0.000 0.984 90 D HN 0.433 nan 8.370 nan 0.000 0.505 91 A N 1.038 123.860 122.820 0.004 0.000 2.304 91 A HA 0.465 4.785 4.320 0.000 0.000 0.271 91 A C 0.819 178.425 177.584 0.037 0.000 1.091 91 A CA -0.360 51.683 52.037 0.009 0.000 0.812 91 A CB 0.581 19.578 19.000 -0.006 0.000 1.056 91 A HN 0.110 nan 8.150 nan 0.000 0.489 92 S N 0.459 116.176 115.700 0.029 0.000 2.593 92 S HA 0.271 4.741 4.470 0.000 0.000 0.269 92 S C 0.909 175.541 174.600 0.053 0.000 1.334 92 S CA -0.504 57.714 58.200 0.030 0.000 1.015 92 S CB 0.340 63.548 63.200 0.014 0.000 0.912 92 S HN 0.501 nan 8.310 nan 0.000 0.541 93 L N 1.397 122.647 121.223 0.046 0.000 2.017 93 L HA 0.029 4.369 4.340 0.000 0.000 0.208 93 L C 2.607 179.501 176.870 0.039 0.000 1.073 93 L CA 1.964 56.839 54.840 0.059 0.000 0.745 93 L CB -1.599 40.461 42.059 0.001 0.000 0.894 93 L HN 0.848 nan 8.230 nan 0.000 0.432 94 K N 0.122 120.531 120.400 0.015 0.000 2.026 94 K HA -0.192 4.128 4.320 0.000 0.000 0.208 94 K C 2.101 178.713 176.600 0.020 0.000 1.048 94 K CA 1.458 57.750 56.287 0.009 0.000 0.929 94 K CB -0.317 32.183 32.500 -0.001 0.000 0.713 94 K HN 0.303 nan 8.250 nan 0.000 0.439 95 E N 0.263 120.476 120.200 0.023 0.000 2.114 95 E HA -0.252 4.098 4.350 0.000 0.000 0.199 95 E C 1.148 177.770 176.600 0.036 0.000 1.008 95 E CA 1.726 58.139 56.400 0.022 0.000 0.810 95 E CB -0.002 29.709 29.700 0.019 0.000 0.739 95 E HN 0.613 nan 8.360 nan 0.000 0.456 96 Q N -1.162 118.673 119.800 0.060 0.000 2.228 96 Q HA 0.168 4.508 4.340 0.000 0.000 0.211 96 Q C 0.830 176.906 176.000 0.127 0.000 0.890 96 Q CA 0.504 56.368 55.803 0.103 0.000 0.953 96 Q CB 0.776 29.598 28.738 0.140 0.000 1.053 96 Q HN 0.291 nan 8.270 nan 0.000 0.471 97 G N 1.513 110.349 108.800 0.060 0.000 2.176 97 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 97 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 97 G C 0.137 175.019 174.900 -0.029 0.000 0.979 97 G CA 0.060 45.178 45.100 0.029 0.000 0.641 97 G HN 0.486 nan 8.290 nan 0.000 0.530 98 I N 3.008 123.551 120.570 -0.044 0.000 2.278 98 I HA 0.294 4.464 4.170 0.000 0.000 0.300 98 I C 0.510 176.597 176.117 -0.050 0.000 1.174 98 I CA -0.439 60.808 61.300 -0.088 0.000 1.347 98 I CB -0.065 37.885 38.000 -0.083 0.000 1.473 98 I HN 0.295 nan 8.210 nan 0.000 0.595 99 D N 3.298 123.673 120.400 -0.043 0.000 2.564 99 D HA 0.128 4.768 4.640 0.000 0.000 0.273 99 D C -0.005 176.286 176.300 -0.015 0.000 1.192 99 D CA -0.691 53.300 54.000 -0.015 0.000 1.080 99 D CB 0.247 41.049 40.800 0.005 0.000 1.160 99 D HN 0.320 nan 8.370 nan 0.000 0.607 100 H N -0.099 118.902 119.070 -0.115 0.000 2.886 100 H HA 0.158 4.714 4.556 0.000 0.000 0.329 100 H C 0.153 175.389 175.328 -0.154 0.000 1.044 100 H CA 0.629 56.568 56.048 -0.181 0.000 1.456 100 H CB 0.251 29.902 29.762 -0.185 0.000 1.464 100 H HN 0.465 nan 8.280 nan 0.000 0.573 101 K N 2.124 122.196 120.400 -0.548 0.000 3.209 101 K HA -0.195 4.125 4.320 0.000 0.000 0.289 101 K C -0.188 176.363 176.600 -0.082 0.000 1.191 101 K CA 0.738 56.774 56.287 -0.418 0.000 0.851 101 K CB -1.599 30.695 32.500 -0.345 0.000 1.242 101 K HN 0.575 nan 8.250 nan 0.000 0.480 102 S N 0.366 116.006 115.700 -0.099 0.000 2.584 102 S HA 0.299 4.769 4.470 0.000 0.000 0.270 102 S C 0.229 174.875 174.600 0.077 0.000 1.346 102 S CA -0.228 57.964 58.200 -0.015 0.000 1.018 102 S CB 0.841 64.002 63.200 -0.065 0.000 0.899 102 S HN 0.328 nan 8.310 nan 0.000 0.542 103 M N 3.044 122.720 119.600 0.126 0.000 2.181 103 M HA 0.466 4.946 4.480 0.000 0.000 0.323 103 M C -1.737 174.642 176.300 0.132 0.000 1.004 103 M CA -0.496 54.914 55.300 0.184 0.000 0.941 103 M CB 0.535 33.253 32.600 0.196 0.000 1.579 103 M HN 0.490 nan 8.290 nan 0.000 0.427 104 L N 4.312 125.637 121.223 0.170 0.000 2.312 104 L HA 0.502 4.842 4.340 0.000 0.000 0.281 104 L C -0.238 176.807 176.870 0.292 0.000 1.070 104 L CA -0.414 54.590 54.840 0.272 0.000 0.805 104 L CB 1.621 43.931 42.059 0.417 0.000 1.174 104 L HN 0.669 nan 8.230 nan 0.000 0.434 105 T N 2.500 117.214 114.554 0.267 0.000 2.779 105 T HA 0.382 4.732 4.350 0.000 0.000 0.280 105 T C -0.567 174.097 174.700 -0.060 0.000 0.987 105 T CA -0.409 61.769 62.100 0.130 0.000 0.966 105 T CB 2.009 70.952 68.868 0.126 0.000 0.933 105 T HN 0.288 nan 8.240 nan 0.000 0.442 106 V N 4.400 124.138 119.914 -0.293 0.000 2.378 106 V HA 0.544 4.664 4.120 0.000 0.000 0.288 106 V C -0.446 175.496 176.094 -0.254 0.000 1.016 106 V CA -0.245 61.649 62.300 -0.677 0.000 0.840 106 V CB 1.401 32.416 31.823 -1.347 0.000 0.994 106 V HN 1.001 nan 8.190 nan 0.000 0.431 107 T N 4.781 119.206 114.554 -0.216 0.000 2.767 107 T HA 0.408 4.758 4.350 0.000 0.000 0.284 107 T C 0.090 174.774 174.700 -0.027 0.000 0.973 107 T CA -0.254 61.820 62.100 -0.043 0.000 0.996 107 T CB 0.963 69.799 68.868 -0.053 0.000 0.927 107 T HN 0.882 nan 8.240 nan 0.000 0.456 108 T N 1.840 116.460 114.554 0.111 0.000 2.910 108 T HA 0.405 4.755 4.350 0.000 0.000 0.323 108 T C -2.746 171.991 174.700 0.060 0.000 1.091 108 T CA -2.336 59.805 62.100 0.068 0.000 0.960 108 T CB 0.163 69.116 68.868 0.142 0.000 1.024 108 T HN 0.143 nan 8.240 nan 0.000 0.509 109 P HA 0.175 nan 4.420 nan 0.000 0.258 109 P C 1.287 178.602 177.300 0.024 0.000 1.172 109 P CA 1.100 64.211 63.100 0.017 0.000 0.762 109 P CB -0.041 31.664 31.700 0.008 0.000 0.764 110 G N 2.579 111.394 108.800 0.025 0.000 2.175 110 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 110 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 110 G C -0.086 174.841 174.900 0.046 0.000 0.979 110 G CA -0.127 44.989 45.100 0.027 0.000 0.663 110 G HN 0.504 nan 8.290 nan 0.000 0.533 111 L N 0.759 122.030 121.223 0.080 0.000 2.356 111 L HA 0.412 4.752 4.340 0.000 0.000 0.264 111 L C 0.945 177.889 176.870 0.123 0.000 1.029 111 L CA -0.623 54.298 54.840 0.135 0.000 0.897 111 L CB 1.101 43.286 42.059 0.209 0.000 1.256 111 L HN 0.226 nan 8.230 nan 0.000 0.444 112 K N 1.709 122.099 120.400 -0.016 0.000 2.699 112 K HA 0.505 4.825 4.320 0.000 0.000 0.210 112 K C 0.394 176.780 176.600 -0.356 0.000 1.076 112 K CA -0.038 56.153 56.287 -0.160 0.000 1.109 112 K CB 1.064 33.510 32.500 -0.090 0.000 0.862 112 K HN 0.565 nan 8.250 nan 0.000 0.470 113 G N 1.808 110.304 108.800 -0.507 0.000 2.760 113 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 113 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 113 G C -0.495 174.350 174.900 -0.092 0.000 1.359 113 G CA -0.558 44.269 45.100 -0.456 0.000 0.861 113 G HN 0.266 nan 8.290 nan 0.000 0.541 114 M N 0.447 120.048 119.600 0.002 0.000 2.342 114 M HA 0.562 5.042 4.480 0.000 0.000 0.332 114 M C 1.266 177.577 176.300 0.020 0.000 1.166 114 M CA 0.462 55.779 55.300 0.028 0.000 1.086 114 M CB 1.522 34.150 32.600 0.046 0.000 1.541 114 M HN 2.577 nan 8.290 nan 0.000 0.462 115 A N 1.938 124.761 122.820 0.004 0.000 2.832 115 A HA -0.237 4.083 4.320 0.000 0.000 0.280 115 A C 0.575 178.147 177.584 -0.019 0.000 1.464 115 A CA 0.798 52.829 52.037 -0.010 0.000 0.804 115 A CB -2.385 16.604 19.000 -0.017 0.000 1.020 115 A HN 1.039 nan 8.150 nan 0.000 0.563 116 N N -3.846 114.842 118.700 -0.021 0.000 2.678 116 N HA -0.310 4.430 4.740 0.000 0.000 0.250 116 N C 0.648 176.140 175.510 -0.030 0.000 1.136 116 N CA 1.687 54.720 53.050 -0.027 0.000 0.757 116 N CB -1.410 37.063 38.487 -0.023 0.000 1.135 116 N HN 1.762 nan 8.380 nan 0.000 0.565 117 A N -0.467 122.338 122.820 -0.026 0.000 2.470 117 A HA 0.558 4.878 4.320 0.000 0.000 0.251 117 A C 1.565 179.145 177.584 -0.007 0.000 1.245 117 A CA 0.961 52.985 52.037 -0.021 0.000 0.932 117 A CB 0.105 19.084 19.000 -0.036 0.000 1.037 117 A HN 0.873 nan 8.150 nan 0.000 0.522 118 G N -1.054 107.716 108.800 -0.049 0.000 2.249 118 G HA2 -0.325 3.635 3.960 0.000 0.000 0.273 118 G HA3 -0.325 3.635 3.960 0.000 0.000 0.273 118 G C -0.018 174.822 174.900 -0.100 0.000 1.036 118 G CA 0.835 45.862 45.100 -0.121 0.000 0.824 118 G HN 0.814 nan 8.290 nan 0.000 0.504 119 Y N 0.000 120.190 120.300 -0.183 0.000 2.660 119 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 119 Y CA 0.000 58.028 58.100 -0.121 0.000 1.940 119 Y CB 0.000 38.401 38.460 -0.098 0.000 1.050 119 Y HN 0.000 nan 8.280 nan 0.000 0.758