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 3gtg_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 0.000 174.624 174.700 -0.127 0.000 1.109 2 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 2 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 3 T N 2.936 117.339 114.554 -0.251 0.000 0.593 3 T HA -0.032 4.318 4.350 0.000 0.000 0.768 3 T C -0.809 173.673 174.700 -0.364 0.000 0.991 3 T CA 0.754 62.615 62.100 -0.398 0.000 4.047 3 T CB -0.945 67.770 68.868 -0.255 0.000 2.286 3 T HN 0.601 nan 8.240 nan 0.000 0.395 4 F N 1.627 121.407 119.950 -0.284 0.000 2.585 4 F HA 0.971 5.498 4.527 0.000 0.000 0.350 4 F C 0.154 175.622 175.800 -0.553 0.000 1.074 4 F CA -1.794 55.923 58.000 -0.472 0.000 1.032 4 F CB 1.035 39.748 39.000 -0.478 0.000 1.330 4 F HN 0.593 nan 8.300 nan 0.000 0.495 5 R N -0.483 119.802 120.500 -0.358 0.000 2.855 5 R HA 0.714 5.054 4.340 0.000 0.000 0.266 5 R C -2.066 173.909 176.300 -0.542 0.000 1.034 5 R CA -0.689 55.168 56.100 -0.404 0.000 0.944 5 R CB 1.686 31.858 30.300 -0.214 0.000 1.219 5 R HN 0.618 nan 8.270 nan 0.000 0.474 6 F N -0.051 119.918 119.950 0.032 0.000 2.556 6 F HA 0.523 5.050 4.527 0.000 0.000 0.327 6 F C 0.140 175.973 175.800 0.055 0.000 1.059 6 F CA -0.822 57.196 58.000 0.028 0.000 0.953 6 F CB 1.465 40.474 39.000 0.015 0.000 1.227 6 F HN 0.399 nan 8.300 nan 0.000 0.478 7 C N 2.701 122.148 119.300 0.245 0.000 2.405 7 C HA 0.692 5.152 4.460 0.000 0.000 0.365 7 C C 0.669 175.602 174.990 -0.094 0.000 1.233 7 C CA -0.883 58.169 59.018 0.057 0.000 2.230 7 C CB 0.193 28.020 27.740 0.145 0.000 2.443 7 C HN 0.989 nan 8.230 nan 0.000 0.556 8 R N 3.101 123.410 120.500 -0.318 0.000 2.745 8 R HA 0.467 4.808 4.340 0.000 0.000 0.251 8 R C 0.618 176.794 176.300 -0.206 0.000 1.257 8 R CA 0.148 56.113 56.100 -0.224 0.000 1.102 8 R CB 0.016 30.181 30.300 -0.226 0.000 1.151 8 R HN 0.738 nan 8.270 nan 0.000 0.571 9 D N -1.969 118.349 120.400 -0.137 0.000 3.322 9 D HA -0.243 4.397 4.640 0.000 0.000 0.190 9 D C 1.088 177.361 176.300 -0.045 0.000 1.485 9 D CA 2.124 56.072 54.000 -0.088 0.000 2.184 9 D CB -1.411 39.332 40.800 -0.096 0.000 1.315 9 D HN 0.741 nan 8.370 nan 0.000 0.435 10 C N -1.237 118.041 119.300 -0.037 0.000 3.919 10 C HA 0.426 4.886 4.460 0.000 0.000 0.422 10 C C 0.671 175.663 174.990 0.003 0.000 1.533 10 C CA 0.266 59.282 59.018 -0.003 0.000 2.014 10 C CB -0.268 27.487 27.740 0.026 0.000 2.967 10 C HN 0.605 nan 8.230 nan 0.000 0.692 11 N N 2.808 121.507 118.700 -0.002 0.000 2.614 11 N HA -0.174 4.566 4.740 0.000 0.000 0.276 11 N C -0.855 174.686 175.510 0.052 0.000 1.119 11 N CA 0.732 53.788 53.050 0.010 0.000 0.742 11 N CB -0.798 37.657 38.487 -0.053 0.000 0.900 11 N HN 0.793 nan 8.380 nan 0.000 0.549 12 N N 0.464 119.238 118.700 0.124 0.000 3.091 12 N HA 0.423 5.163 4.740 0.000 0.000 0.329 12 N C -0.346 175.299 175.510 0.225 0.000 1.430 12 N CA -0.724 52.420 53.050 0.156 0.000 0.755 12 N CB 1.124 39.690 38.487 0.132 0.000 1.626 12 N HN 0.183 nan 8.380 nan 0.000 0.614 13 M N 1.473 121.124 119.600 0.086 0.000 2.247 13 M HA 0.374 4.854 4.480 0.000 0.000 0.326 13 M C -0.976 175.074 176.300 -0.417 0.000 1.134 13 M CA -0.266 54.919 55.300 -0.190 0.000 1.136 13 M CB 0.730 33.095 32.600 -0.392 0.000 1.454 13 M HN 0.324 nan 8.290 nan 0.000 0.467 14 L N 2.736 123.630 121.223 -0.548 0.000 2.325 14 L HA 0.393 4.733 4.340 0.000 0.000 0.278 14 L C -1.666 174.872 176.870 -0.554 0.000 1.023 14 L CA -0.776 53.829 54.840 -0.391 0.000 0.811 14 L CB 1.202 43.157 42.059 -0.174 0.000 1.249 14 L HN 0.618 nan 8.230 nan 0.000 0.431 15 Y N 1.749 122.079 120.300 0.049 0.000 2.426 15 Y HA 0.371 4.921 4.550 0.000 0.000 0.325 15 Y C -2.155 173.818 175.900 0.122 0.000 0.989 15 Y CA -2.585 55.546 58.100 0.052 0.000 1.284 15 Y CB 0.778 39.247 38.460 0.015 0.000 1.104 15 Y HN 0.413 nan 8.280 nan 0.000 0.481 16 P HA 0.030 nan 4.420 nan 0.000 0.267 16 P C -0.363 176.999 177.300 0.103 0.000 1.195 16 P CA -0.019 63.220 63.100 0.232 0.000 0.773 16 P CB 0.685 32.532 31.700 0.246 0.000 0.837 17 R N 1.168 121.675 120.500 0.011 0.000 2.604 17 R HA 0.281 4.621 4.340 0.000 0.000 0.270 17 R C -1.066 175.203 176.300 -0.051 0.000 1.052 17 R CA -0.688 55.406 56.100 -0.010 0.000 0.902 17 R CB 1.555 31.852 30.300 -0.006 0.000 1.233 17 R HN 0.481 nan 8.270 nan 0.000 0.455 18 E N 2.351 122.529 120.200 -0.036 0.000 2.313 18 E HA 0.008 4.358 4.350 0.000 0.000 0.276 18 E C -0.985 175.587 176.600 -0.047 0.000 1.031 18 E CA -0.399 55.975 56.400 -0.044 0.000 0.857 18 E CB 1.009 30.692 29.700 -0.028 0.000 1.040 18 E HN 0.446 nan 8.360 nan 0.000 0.408 19 D N 4.909 125.275 120.400 -0.056 0.000 2.422 19 D HA 0.010 4.650 4.640 0.000 0.000 0.227 19 D C 0.732 177.011 176.300 -0.035 0.000 1.190 19 D CA -0.103 53.868 54.000 -0.049 0.000 0.905 19 D CB 0.629 41.395 40.800 -0.057 0.000 1.034 19 D HN 0.402 nan 8.370 nan 0.000 0.507 20 K N 2.896 123.279 120.400 -0.028 0.000 2.015 20 K HA -0.225 4.095 4.320 0.000 0.000 0.220 20 K C 1.574 178.162 176.600 -0.020 0.000 1.055 20 K CA 1.354 57.628 56.287 -0.022 0.000 0.951 20 K CB -0.048 32.441 32.500 -0.018 0.000 0.725 20 K HN 0.577 nan 8.250 nan 0.000 0.449 21 E N 0.285 120.473 120.200 -0.020 0.000 2.023 21 E HA -0.197 4.153 4.350 0.000 0.000 0.196 21 E C 1.621 178.210 176.600 -0.018 0.000 1.003 21 E CA 1.410 57.800 56.400 -0.018 0.000 0.809 21 E CB -0.133 29.556 29.700 -0.017 0.000 0.755 21 E HN 0.244 nan 8.360 nan 0.000 0.449 22 N N -0.238 118.448 118.700 -0.023 0.000 2.184 22 N HA -0.009 4.731 4.740 0.000 0.000 0.206 22 N C -1.111 174.385 175.510 -0.025 0.000 1.151 22 N CA -0.011 53.025 53.050 -0.022 0.000 0.878 22 N CB 0.449 38.922 38.487 -0.024 0.000 1.014 22 N HN -0.022 nan 8.380 nan 0.000 0.512 23 N N 0.993 119.676 118.700 -0.027 0.000 2.621 23 N HA -0.191 4.549 4.740 0.000 0.000 0.269 23 N C -1.048 174.439 175.510 -0.037 0.000 1.154 23 N CA 0.918 53.951 53.050 -0.028 0.000 0.696 23 N CB -0.949 37.526 38.487 -0.021 0.000 0.878 23 N HN 0.657 nan 8.380 nan 0.000 0.550 24 R N -1.829 118.640 120.500 -0.051 0.000 2.902 24 R HA 0.738 5.078 4.340 0.000 0.000 0.264 24 R C -1.494 174.744 176.300 -0.103 0.000 1.059 24 R CA -1.143 54.914 56.100 -0.071 0.000 0.935 24 R CB 0.951 31.209 30.300 -0.070 0.000 1.325 24 R HN 0.021 nan 8.270 nan 0.000 0.438 25 L N 1.019 122.149 121.223 -0.156 0.000 2.365 25 L HA 0.607 4.947 4.340 0.000 0.000 0.273 25 L C -1.626 175.014 176.870 -0.383 0.000 1.000 25 L CA -0.811 53.880 54.840 -0.248 0.000 0.819 25 L CB 1.870 43.768 42.059 -0.268 0.000 1.284 25 L HN 0.621 nan 8.230 nan 0.000 0.418 26 L N 5.456 126.444 121.223 -0.392 0.000 2.441 26 L HA 0.477 4.817 4.340 0.000 0.000 0.270 26 L C -0.829 175.854 176.870 -0.313 0.000 0.973 26 L CA -0.415 54.205 54.840 -0.367 0.000 0.842 26 L CB 1.439 43.386 42.059 -0.188 0.000 1.239 26 L HN 0.439 nan 8.230 nan 0.000 0.406 27 F N 1.719 121.642 119.950 -0.045 0.000 2.378 27 F HA 0.565 5.092 4.527 0.000 0.000 0.319 27 F C 0.553 176.323 175.800 -0.051 0.000 1.155 27 F CA -0.215 57.766 58.000 -0.032 0.000 1.157 27 F CB 1.130 40.113 39.000 -0.029 0.000 1.252 27 F HN 0.592 nan 8.300 nan 0.000 0.550 28 E N -0.626 119.701 120.200 0.210 0.000 2.398 28 E HA 0.409 4.759 4.350 0.000 0.000 0.280 28 E C -1.758 174.976 176.600 0.224 0.000 1.122 28 E CA -1.257 55.233 56.400 0.150 0.000 0.873 28 E CB 0.548 30.298 29.700 0.082 0.000 1.294 28 E HN 0.764 nan 8.360 nan 0.000 0.435 29 C N 1.277 120.722 119.300 0.241 0.000 2.391 29 C HA 0.782 5.242 4.460 0.000 0.000 0.339 29 C C 0.854 175.985 174.990 0.235 0.000 1.205 29 C CA -0.604 58.577 59.018 0.270 0.000 1.937 29 C CB 1.005 28.881 27.740 0.227 0.000 2.341 29 C HN 0.916 nan 8.230 nan 0.000 0.516 30 R N 1.820 122.472 120.500 0.254 0.000 3.298 30 R HA 0.216 4.556 4.340 0.000 0.000 0.249 30 R C 0.242 176.601 176.300 0.098 0.000 1.563 30 R CA 0.401 56.570 56.100 0.115 0.000 1.378 30 R CB -0.900 29.399 30.300 -0.001 0.000 1.250 30 R HN 0.878 nan 8.270 nan 0.000 0.580 31 T N -1.252 113.372 114.554 0.118 0.000 3.286 31 T HA 0.012 4.362 4.350 0.000 0.000 0.237 31 T C 1.875 176.622 174.700 0.078 0.000 0.969 31 T CA 0.475 62.630 62.100 0.091 0.000 1.298 31 T CB -0.280 68.647 68.868 0.098 0.000 1.053 31 T HN 0.579 nan 8.240 nan 0.000 0.402 32 C N 0.974 120.331 119.300 0.095 0.000 3.120 32 C HA 0.691 5.151 4.460 0.000 0.000 0.097 32 C C 2.059 177.106 174.990 0.095 0.000 2.320 32 C CA 0.521 59.591 59.018 0.087 0.000 1.403 32 C CB 0.140 27.933 27.740 0.089 0.000 2.276 32 C HN 0.415 nan 8.230 nan 0.000 0.375 33 S N -1.923 113.851 115.700 0.124 0.000 2.590 33 S HA 0.178 4.648 4.470 0.000 0.000 0.281 33 S C -0.146 174.536 174.600 0.135 0.000 1.068 33 S CA -0.213 58.050 58.200 0.106 0.000 1.193 33 S CB -0.660 62.585 63.200 0.076 0.000 1.040 33 S HN 0.638 nan 8.310 nan 0.000 0.544 34 Y N 4.258 124.589 120.300 0.053 0.000 3.036 34 Y HA 0.069 4.619 4.550 0.000 0.000 0.354 34 Y C -0.776 175.165 175.900 0.070 0.000 1.267 34 Y CA 0.386 58.521 58.100 0.058 0.000 1.606 34 Y CB 0.133 38.631 38.460 0.064 0.000 1.164 34 Y HN -0.011 nan 8.280 nan 0.000 0.587 35 V N 7.722 127.220 119.914 -0.693 0.000 2.447 35 V HA 0.242 4.362 4.120 0.000 0.000 0.292 35 V C -0.429 175.265 176.094 -0.667 0.000 1.021 35 V CA -0.891 61.057 62.300 -0.587 0.000 0.850 35 V CB 1.363 33.047 31.823 -0.232 0.000 1.005 35 V HN 0.775 nan 8.190 nan 0.000 0.426 36 E N 3.732 123.585 120.200 -0.579 0.000 2.254 36 E HA 0.595 4.945 4.350 0.000 0.000 0.261 36 E C -0.240 176.292 176.600 -0.114 0.000 1.051 36 E CA -0.850 55.419 56.400 -0.219 0.000 0.902 36 E CB 1.641 31.355 29.700 0.022 0.000 1.168 36 E HN 0.770 nan 8.360 nan 0.000 0.423 37 E N 0.617 120.775 120.200 -0.070 0.000 2.622 37 E HA 0.505 4.855 4.350 0.000 0.000 0.255 37 E C -0.623 175.903 176.600 -0.122 0.000 1.313 37 E CA -1.007 55.320 56.400 -0.121 0.000 1.011 37 E CB 0.517 30.173 29.700 -0.073 0.000 1.173 37 E HN 0.586 nan 8.360 nan 0.000 0.601 38 A N -0.333 122.371 122.820 -0.192 0.000 2.279 38 A HA 0.586 4.906 4.320 0.000 0.000 0.303 38 A C 0.543 178.166 177.584 0.065 0.000 1.108 38 A CA -0.063 51.884 52.037 -0.149 0.000 0.830 38 A CB 0.930 19.757 19.000 -0.289 0.000 1.106 38 A HN 0.702 nan 8.150 nan 0.000 0.493 39 G N -0.071 108.842 108.800 0.188 0.000 2.593 39 G HA2 0.382 4.342 3.960 0.000 0.000 0.212 39 G HA3 0.382 4.342 3.960 0.000 0.000 0.212 39 G C 0.662 175.613 174.900 0.086 0.000 1.934 39 G CA 0.767 45.944 45.100 0.129 0.000 0.861 39 G HN 1.437 nan 8.290 nan 0.000 0.629 40 S N 0.764 116.519 115.700 0.091 0.000 2.578 40 S HA 0.497 4.967 4.470 0.000 0.000 0.283 40 S C -1.880 172.770 174.600 0.083 0.000 1.195 40 S CA -1.018 57.221 58.200 0.065 0.000 1.050 40 S CB 1.952 65.179 63.200 0.045 0.000 1.012 40 S HN 0.111 nan 8.310 nan 0.000 0.511 41 P HA 0.111 nan 4.420 nan 0.000 0.239 41 P C -0.060 177.289 177.300 0.081 0.000 1.184 41 P CA -0.035 63.101 63.100 0.060 0.000 0.760 41 P CB -0.096 31.626 31.700 0.037 0.000 0.884 42 L N 0.228 121.501 121.223 0.083 0.000 2.418 42 L HA 0.036 4.376 4.340 0.000 0.000 0.274 42 L C 1.052 177.996 176.870 0.123 0.000 1.135 42 L CA 0.409 55.300 54.840 0.085 0.000 0.870 42 L CB 0.367 42.457 42.059 0.052 0.000 1.154 42 L HN -0.225 nan 8.230 nan 0.000 0.462 43 V N 5.801 125.803 119.914 0.146 0.000 2.908 43 V HA 0.145 4.265 4.120 0.000 0.000 0.240 43 V C -0.287 175.939 176.094 0.219 0.000 1.117 43 V CA 0.160 62.575 62.300 0.191 0.000 1.133 43 V CB -0.082 31.856 31.823 0.191 0.000 0.857 43 V HN 0.748 nan 8.190 nan 0.000 0.478 44 Y N 0.767 121.107 120.300 0.068 0.000 2.477 44 Y HA 0.725 5.275 4.550 0.000 0.000 0.347 44 Y C -0.462 175.472 175.900 0.057 0.000 0.981 44 Y CA -1.256 56.879 58.100 0.057 0.000 1.033 44 Y CB 1.478 39.966 38.460 0.047 0.000 1.245 44 Y HN 0.013 nan 8.280 nan 0.000 0.455 45 R N 4.210 124.281 120.500 -0.715 0.000 2.548 45 R HA 0.211 4.551 4.340 0.000 0.000 0.280 45 R C -0.800 175.081 176.300 -0.698 0.000 1.061 45 R CA -0.418 55.382 56.100 -0.500 0.000 0.915 45 R CB 1.089 31.270 30.300 -0.198 0.000 1.210 45 R HN 0.954 nan 8.270 nan 0.000 0.442 46 H N 2.727 121.531 119.070 -0.444 0.000 2.334 46 H HA 0.247 4.803 4.556 0.000 0.000 0.315 46 H C -0.624 174.641 175.328 -0.104 0.000 1.056 46 H CA 1.410 57.327 56.048 -0.219 0.000 1.418 46 H CB 0.634 30.423 29.762 0.045 0.000 1.464 46 H HN 0.711 nan 8.280 nan 0.000 0.587 47 E N -0.575 119.708 120.200 0.139 0.000 7.563 47 E HA -0.205 4.145 4.350 0.000 0.000 0.460 47 E C 0.049 176.682 176.600 0.054 0.000 0.344 47 E CA 0.702 57.139 56.400 0.061 0.000 0.625 47 E CB -0.255 29.466 29.700 0.035 0.000 0.965 47 E HN 0.347 nan 8.360 nan 0.000 0.289 48 L N 2.583 123.786 121.223 -0.033 0.000 2.600 48 L HA 0.331 4.671 4.340 0.000 0.000 0.213 48 L C 0.921 177.784 176.870 -0.012 0.000 1.045 48 L CA 0.243 55.050 54.840 -0.056 0.000 0.863 48 L CB 0.373 42.357 42.059 -0.124 0.000 1.189 48 L HN 0.421 nan 8.230 nan 0.000 0.484 49 I N 0.409 120.973 120.570 -0.010 0.000 2.331 49 I HA 0.268 4.438 4.170 0.000 0.000 0.292 49 I C -0.649 175.473 176.117 0.008 0.000 0.998 49 I CA 0.031 61.333 61.300 0.002 0.000 1.267 49 I CB 1.391 39.391 38.000 0.001 0.000 1.386 49 I HN 0.036 nan 8.210 nan 0.000 0.476 50 T N 3.952 118.514 114.554 0.013 0.000 2.879 50 T HA 0.256 4.606 4.350 0.000 0.000 0.290 50 T C 0.399 175.106 174.700 0.011 0.000 0.993 50 T CA -0.653 61.454 62.100 0.011 0.000 0.975 50 T CB 1.534 70.409 68.868 0.013 0.000 0.981 50 T HN 0.379 nan 8.240 nan 0.000 0.439 51 N N 0.976 119.680 118.700 0.006 0.000 2.353 51 N HA 0.244 4.985 4.740 0.000 0.000 0.185 51 N C -0.203 175.297 175.510 -0.017 0.000 1.098 51 N CA 0.031 53.084 53.050 0.006 0.000 0.872 51 N CB 0.111 38.604 38.487 0.010 0.000 0.970 51 N HN 0.536 nan 8.380 nan 0.000 0.467 52 I N -1.661 118.896 120.570 -0.021 0.000 2.693 52 I HA 0.560 4.730 4.170 0.000 0.000 0.303 52 I C 1.127 177.228 176.117 -0.027 0.000 1.025 52 I CA -0.081 61.196 61.300 -0.038 0.000 1.086 52 I CB 1.735 39.711 38.000 -0.040 0.000 1.268 52 I HN 0.188 nan 8.210 nan 0.000 0.440 53 G N 4.029 112.808 108.800 -0.036 0.000 2.259 53 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 53 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 53 G C 0.921 175.808 174.900 -0.022 0.000 1.001 53 G CA 0.383 45.470 45.100 -0.021 0.000 0.627 53 G HN 0.575 nan 8.290 nan 0.000 0.501 54 E N 0.310 120.480 120.200 -0.050 0.000 2.001 54 E HA -0.014 4.336 4.350 0.000 0.000 0.195 54 E C 0.586 177.095 176.600 -0.151 0.000 1.002 54 E CA 1.398 57.746 56.400 -0.086 0.000 0.819 54 E CB -0.159 29.454 29.700 -0.146 0.000 0.769 54 E HN 0.380 nan 8.360 nan 0.000 0.454 55 T N 1.550 115.954 114.554 -0.251 0.000 2.875 55 T HA 0.471 4.821 4.350 0.000 0.000 0.307 55 T C -0.564 174.100 174.700 -0.060 0.000 1.013 55 T CA -0.335 61.648 62.100 -0.195 0.000 0.970 55 T CB 0.818 69.499 68.868 -0.311 0.000 0.986 55 T HN 0.159 nan 8.240 nan 0.000 0.536 56 A N 1.861 124.684 122.820 0.006 0.000 2.371 56 A HA 0.846 5.166 4.320 0.000 0.000 0.311 56 A C 1.055 178.627 177.584 -0.021 0.000 1.068 56 A CA -0.097 51.932 52.037 -0.014 0.000 0.744 56 A CB 1.127 20.113 19.000 -0.023 0.000 1.239 56 A HN 1.037 nan 8.150 nan 0.000 0.435 57 G N 0.443 109.227 108.800 -0.027 0.000 2.308 57 G HA2 -0.141 3.819 3.960 0.000 0.000 0.221 57 G HA3 -0.141 3.819 3.960 0.000 0.000 0.221 57 G C 0.415 175.302 174.900 -0.022 0.000 1.032 57 G CA -0.060 45.015 45.100 -0.042 0.000 0.623 57 G HN 1.712 nan 8.290 nan 0.000 0.506 58 V N 2.198 122.119 119.914 0.011 0.000 2.644 58 V HA 0.281 4.401 4.120 0.000 0.000 0.303 58 V C 1.324 177.428 176.094 0.017 0.000 1.058 58 V CA 1.031 63.352 62.300 0.035 0.000 1.228 58 V CB 0.545 32.405 31.823 0.060 0.000 0.861 58 V HN 0.685 nan 8.190 nan 0.000 0.484 59 V N 3.640 123.564 119.914 0.016 0.000 3.417 59 V HA 0.401 4.521 4.120 0.000 0.000 0.297 59 V C 0.454 176.561 176.094 0.022 0.000 1.271 59 V CA -0.824 61.482 62.300 0.011 0.000 1.012 59 V CB 1.553 33.376 31.823 -0.000 0.000 1.241 59 V HN 0.636 nan 8.190 nan 0.000 0.477 60 Q N -0.637 119.174 119.800 0.018 0.000 2.188 60 Q HA 0.236 4.576 4.340 0.000 0.000 0.212 60 Q C -0.171 175.840 176.000 0.018 0.000 0.846 60 Q CA 0.438 56.256 55.803 0.024 0.000 0.989 60 Q CB 0.097 28.848 28.738 0.022 0.000 1.114 60 Q HN 0.791 nan 8.270 nan 0.000 0.488 61 D N -1.189 119.218 120.400 0.012 0.000 2.527 61 D HA 0.157 4.797 4.640 0.000 0.000 0.224 61 D C 0.703 177.004 176.300 0.002 0.000 1.217 61 D CA -0.002 54.001 54.000 0.005 0.000 0.819 61 D CB 0.492 41.290 40.800 -0.002 0.000 1.061 61 D HN 0.274 nan 8.370 nan 0.000 0.515 62 I N 0.281 120.856 120.570 0.009 0.000 2.406 62 I HA 0.020 4.191 4.170 0.000 0.000 0.249 62 I C 1.827 177.949 176.117 0.009 0.000 1.122 62 I CA 0.721 62.024 61.300 0.004 0.000 1.431 62 I CB 0.284 38.295 38.000 0.018 0.000 1.087 62 I HN 0.057 nan 8.210 nan 0.000 0.424 63 G N -0.260 108.554 108.800 0.023 0.000 3.194 63 G HA2 -0.085 3.875 3.960 0.000 0.000 0.208 63 G HA3 -0.085 3.875 3.960 0.000 0.000 0.208 63 G C 0.962 175.869 174.900 0.013 0.000 1.240 63 G CA 0.779 45.895 45.100 0.025 0.000 1.044 63 G HN 0.547 nan 8.290 nan 0.000 0.495 64 S N -1.682 114.019 115.700 0.001 0.000 2.648 64 S HA 0.086 4.556 4.470 0.000 0.000 0.270 64 S C 0.205 174.795 174.600 -0.016 0.000 1.082 64 S CA -0.257 57.940 58.200 -0.005 0.000 1.116 64 S CB 0.425 63.624 63.200 -0.003 0.000 1.040 64 S HN 0.176 nan 8.310 nan 0.000 0.572 65 D N 4.410 124.795 120.400 -0.024 0.000 2.451 65 D HA 0.234 4.874 4.640 0.000 0.000 0.254 65 D C -1.520 174.754 176.300 -0.043 0.000 1.204 65 D CA -1.184 52.793 54.000 -0.038 0.000 0.896 65 D CB 1.208 41.976 40.800 -0.054 0.000 1.136 65 D HN 0.100 nan 8.370 nan 0.000 0.499 66 P HA -0.037 nan 4.420 nan 0.000 0.221 66 P C 0.774 178.044 177.300 -0.050 0.000 1.155 66 P CA 0.811 63.888 63.100 -0.039 0.000 0.812 66 P CB -0.055 31.628 31.700 -0.029 0.000 0.801 67 T N -2.368 112.153 114.554 -0.055 0.000 3.584 67 T HA 0.182 4.532 4.350 0.000 0.000 0.252 67 T C 0.272 174.924 174.700 -0.081 0.000 1.103 67 T CA 0.202 62.266 62.100 -0.061 0.000 0.977 67 T CB -1.241 67.592 68.868 -0.059 0.000 1.044 67 T HN -0.043 nan 8.240 nan 0.000 0.589 68 L N 1.494 122.658 121.223 -0.097 0.000 2.438 68 L HA 0.466 4.806 4.340 0.000 0.000 0.270 68 L C -2.278 174.468 176.870 -0.206 0.000 0.972 68 L CA -2.602 52.154 54.840 -0.141 0.000 0.831 68 L CB 2.224 44.211 42.059 -0.120 0.000 1.273 68 L HN -0.051 nan 8.230 nan 0.000 0.405 69 P HA 0.035 nan 4.420 nan 0.000 0.272 69 P C -1.019 175.985 177.300 -0.494 0.000 1.225 69 P CA -0.025 62.803 63.100 -0.454 0.000 0.800 69 P CB 0.489 31.687 31.700 -0.837 0.000 0.894 70 R N -0.168 120.158 120.500 -0.290 0.000 2.549 70 R HA 0.422 4.762 4.340 0.000 0.000 0.291 70 R C -0.349 176.017 176.300 0.111 0.000 1.164 70 R CA -0.477 55.570 56.100 -0.088 0.000 0.973 70 R CB 1.662 31.945 30.300 -0.028 0.000 1.210 70 R HN 0.665 nan 8.270 nan 0.000 0.422 71 S N 0.084 115.967 115.700 0.306 0.000 2.751 71 S HA 0.261 4.731 4.470 0.000 0.000 0.310 71 S C 0.326 175.055 174.600 0.214 0.000 1.128 71 S CA -0.774 57.633 58.200 0.345 0.000 0.931 71 S CB 1.627 65.165 63.200 0.564 0.000 1.177 71 S HN 0.615 nan 8.310 nan 0.000 0.530 72 D N 0.232 120.716 120.400 0.140 0.000 2.413 72 D HA 0.097 4.737 4.640 0.000 0.000 0.237 72 D C 0.458 176.775 176.300 0.027 0.000 1.171 72 D CA -0.389 53.656 54.000 0.074 0.000 0.839 72 D CB -0.134 40.699 40.800 0.054 0.000 0.950 72 D HN 0.173 nan 8.370 nan 0.000 0.499 73 R N 0.866 121.369 120.500 0.006 0.000 2.954 73 R HA 0.297 4.637 4.340 0.000 0.000 0.276 73 R C 0.489 176.778 176.300 -0.019 0.000 1.218 73 R CA 0.006 56.062 56.100 -0.074 0.000 1.149 73 R CB 0.135 30.293 30.300 -0.238 0.000 1.112 73 R HN 0.332 nan 8.270 nan 0.000 0.577 74 E N -0.460 119.691 120.200 -0.081 0.000 2.331 74 E HA 0.214 4.564 4.350 0.000 0.000 0.275 74 E C -1.290 175.042 176.600 -0.446 0.000 0.895 74 E CA -0.629 55.667 56.400 -0.172 0.000 0.753 74 E CB 1.570 31.157 29.700 -0.189 0.000 1.216 74 E HN 0.497 nan 8.360 nan 0.000 0.434 75 C N 5.519 124.567 119.300 -0.419 0.000 2.576 75 C HA 0.185 4.645 4.460 0.000 0.000 0.401 75 C C -1.231 173.419 174.990 -0.567 0.000 1.314 75 C CA -1.175 57.488 59.018 -0.592 0.000 1.855 75 C CB -0.111 27.530 27.740 -0.165 0.000 2.537 75 C HN 0.707 nan 8.230 nan 0.000 0.578 76 P HA -0.153 nan 4.420 nan 0.000 0.218 76 P C 1.051 178.139 177.300 -0.354 0.000 1.146 76 P CA 1.604 64.471 63.100 -0.387 0.000 0.820 76 P CB 0.207 31.775 31.700 -0.220 0.000 0.778 77 K N -1.523 118.656 120.400 -0.369 0.000 2.216 77 K HA 0.046 4.366 4.320 0.000 0.000 0.207 77 K C 2.149 178.695 176.600 -0.090 0.000 1.041 77 K CA 1.281 57.414 56.287 -0.257 0.000 0.966 77 K CB -0.623 31.655 32.500 -0.370 0.000 0.955 77 K HN 0.224 nan 8.250 nan 0.000 0.468 78 C N -1.126 118.134 119.300 -0.066 0.000 2.735 78 C HA 0.329 4.789 4.460 0.000 0.000 0.271 78 C C 0.615 175.692 174.990 0.144 0.000 1.281 78 C CA 0.026 59.073 59.018 0.049 0.000 1.719 78 C CB -0.688 27.078 27.740 0.043 0.000 2.024 78 C HN 0.690 nan 8.230 nan 0.000 0.566 79 H N 0.943 119.979 119.070 -0.056 0.000 3.882 79 H HA -0.159 4.397 4.556 0.000 0.000 0.165 79 H C 0.754 176.072 175.328 -0.017 0.000 0.896 79 H CA 1.201 57.220 56.048 -0.049 0.000 1.243 79 H CB -1.895 27.841 29.762 -0.042 0.000 0.958 79 H HN 0.776 nan 8.280 nan 0.000 0.400 80 S N 0.763 116.521 115.700 0.096 0.000 2.549 80 S HA 0.125 4.595 4.470 0.000 0.000 0.286 80 S C 1.181 175.827 174.600 0.076 0.000 1.314 80 S CA -0.109 58.140 58.200 0.082 0.000 1.062 80 S CB 1.351 64.598 63.200 0.080 0.000 0.865 80 S HN 0.442 nan 8.310 nan 0.000 0.498 81 R N 1.163 121.706 120.500 0.073 0.000 2.319 81 R HA 0.096 4.436 4.340 0.000 0.000 0.204 81 R C -0.022 176.338 176.300 0.099 0.000 0.954 81 R CA 0.166 56.312 56.100 0.076 0.000 1.066 81 R CB 0.075 30.411 30.300 0.060 0.000 0.991 81 R HN 0.702 nan 8.270 nan 0.000 0.486 82 E N 2.220 122.483 120.200 0.105 0.000 2.313 82 E HA 0.109 4.459 4.350 0.000 0.000 0.276 82 E C -0.266 176.428 176.600 0.156 0.000 1.031 82 E CA -0.028 56.439 56.400 0.111 0.000 0.857 82 E CB 0.921 30.676 29.700 0.091 0.000 1.040 82 E HN 0.379 nan 8.360 nan 0.000 0.408 83 N N -0.690 118.103 118.700 0.155 0.000 3.545 83 N HA 0.279 5.019 4.740 0.000 0.000 0.227 83 N C -1.570 174.027 175.510 0.145 0.000 1.380 83 N CA -0.678 52.488 53.050 0.194 0.000 0.892 83 N CB 1.503 40.167 38.487 0.296 0.000 1.441 83 N HN 0.292 nan 8.380 nan 0.000 0.497 84 V N -0.271 119.719 119.914 0.127 0.000 3.141 84 V HA 0.938 5.058 4.120 0.000 0.000 0.312 84 V C -1.563 174.575 176.094 0.074 0.000 1.157 84 V CA -0.455 61.850 62.300 0.008 0.000 1.041 84 V CB 1.751 33.563 31.823 -0.019 0.000 1.071 84 V HN 0.822 nan 8.190 nan 0.000 0.441 85 F N 2.272 122.226 119.950 0.006 0.000 2.754 85 F HA 1.009 5.536 4.527 0.000 0.000 0.320 85 F C -1.217 174.569 175.800 -0.023 0.000 1.156 85 F CA -1.538 56.296 58.000 -0.276 0.000 0.950 85 F CB 1.389 39.910 39.000 -0.800 0.000 1.388 85 F HN 0.909 nan 8.300 nan 0.000 0.485 86 F N -1.982 118.071 119.950 0.171 0.000 2.890 86 F HA 0.421 4.948 4.527 0.000 0.000 0.326 86 F C -1.819 174.017 175.800 0.060 0.000 1.143 86 F CA -1.391 56.696 58.000 0.145 0.000 0.906 86 F CB 0.755 39.784 39.000 0.048 0.000 1.303 86 F HN 0.731 nan 8.300 nan 0.000 0.447 87 Q N 1.207 121.171 119.800 0.273 0.000 2.340 87 Q HA 0.350 4.690 4.340 0.000 0.000 0.249 87 Q C 0.147 176.377 176.000 0.383 0.000 0.957 87 Q CA -0.406 55.490 55.803 0.156 0.000 0.882 87 Q CB 1.396 30.191 28.738 0.095 0.000 1.235 87 Q HN 0.806 nan 8.270 nan 0.000 0.439 88 S N 1.564 117.474 115.700 0.350 0.000 3.116 88 S HA -0.170 4.300 4.470 0.000 0.000 0.367 88 S C 0.686 175.449 174.600 0.273 0.000 1.202 88 S CA 0.429 58.856 58.200 0.377 0.000 1.018 88 S CB 0.248 63.637 63.200 0.315 0.000 0.726 88 S HN 0.591 nan 8.310 nan 0.000 0.506 89 Q N 2.699 122.664 119.800 0.274 0.000 2.373 89 Q HA 0.033 4.374 4.340 0.000 0.000 0.206 89 Q C 0.561 176.605 176.000 0.074 0.000 0.942 89 Q CA 0.162 56.047 55.803 0.136 0.000 0.953 89 Q CB 0.120 28.894 28.738 0.059 0.000 1.022 89 Q HN 0.753 nan 8.270 nan 0.000 0.502 90 Q N 1.562 121.411 119.800 0.082 0.000 2.452 90 Q HA 0.039 4.379 4.340 0.000 0.000 0.230 90 Q C -0.346 175.683 176.000 0.049 0.000 1.180 90 Q CA -0.219 55.614 55.803 0.050 0.000 0.914 90 Q CB 0.353 29.119 28.738 0.046 0.000 1.408 90 Q HN 0.025 nan 8.270 nan 0.000 0.520 91 R N 3.454 123.975 120.500 0.035 0.000 4.792 91 R HA 0.121 4.461 4.340 0.000 0.000 0.205 91 R C -0.034 176.281 176.300 0.025 0.000 1.875 91 R CA 0.071 56.189 56.100 0.031 0.000 1.588 91 R CB -0.373 29.939 30.300 0.021 0.000 1.401 91 R HN 0.490 nan 8.270 nan 0.000 0.834 92 R N 0.184 120.701 120.500 0.029 0.000 2.553 92 R HA 0.135 4.475 4.340 0.000 0.000 0.263 92 R C 0.894 177.207 176.300 0.023 0.000 1.066 92 R CA -0.389 55.725 56.100 0.024 0.000 1.135 92 R CB 0.906 31.222 30.300 0.026 0.000 1.148 92 R HN -0.008 nan 8.270 nan 0.000 0.558 93 K N 0.015 120.426 120.400 0.018 0.000 2.296 93 K HA -0.075 4.245 4.320 0.000 0.000 0.200 93 K C 0.376 176.985 176.600 0.014 0.000 1.048 93 K CA 1.603 57.899 56.287 0.015 0.000 0.966 93 K CB 0.272 32.780 32.500 0.013 0.000 0.754 93 K HN 0.592 nan 8.250 nan 0.000 0.466 94 D N -1.335 119.074 120.400 0.015 0.000 2.433 94 D HA -0.019 4.621 4.640 0.000 0.000 0.211 94 D C -0.146 176.164 176.300 0.015 0.000 1.114 94 D CA -0.225 53.783 54.000 0.013 0.000 0.837 94 D CB 0.095 40.901 40.800 0.011 0.000 0.984 94 D HN -0.164 nan 8.370 nan 0.000 0.505 95 T N 0.094 114.661 114.554 0.022 0.000 2.856 95 T HA 0.331 4.681 4.350 0.000 0.000 0.306 95 T C 0.804 175.517 174.700 0.021 0.000 1.062 95 T CA -0.463 61.655 62.100 0.030 0.000 1.083 95 T CB 1.049 69.945 68.868 0.046 0.000 0.984 95 T HN 0.265 nan 8.240 nan 0.000 0.542 96 S N 0.747 116.458 115.700 0.020 0.000 2.617 96 S HA 0.309 4.779 4.470 0.000 0.000 0.259 96 S C 0.351 174.940 174.600 -0.018 0.000 1.301 96 S CA -0.928 57.269 58.200 -0.004 0.000 0.984 96 S CB 0.264 63.455 63.200 -0.016 0.000 0.954 96 S HN 0.730 nan 8.310 nan 0.000 0.572 97 M N 1.556 121.124 119.600 -0.053 0.000 2.972 97 M HA 0.307 4.787 4.480 0.000 0.000 0.323 97 M C -1.369 174.841 176.300 -0.151 0.000 1.213 97 M CA -0.252 55.006 55.300 -0.070 0.000 0.935 97 M CB -0.098 32.469 32.600 -0.055 0.000 1.289 97 M HN 0.479 nan 8.290 nan 0.000 0.525 98 V N 1.306 121.088 119.914 -0.221 0.000 2.644 98 V HA 0.364 4.484 4.120 0.000 0.000 0.295 98 V C 0.211 175.891 176.094 -0.690 0.000 1.053 98 V CA -0.747 61.302 62.300 -0.419 0.000 0.987 98 V CB 1.547 33.102 31.823 -0.447 0.000 1.006 98 V HN 0.365 nan 8.190 nan 0.000 0.472 99 L N 3.576 124.332 121.223 -0.778 0.000 2.334 99 L HA 0.524 4.864 4.340 0.000 0.000 0.277 99 L C -0.884 175.178 176.870 -1.347 0.000 1.075 99 L CA -0.017 54.229 54.840 -0.990 0.000 0.804 99 L CB 0.630 42.046 42.059 -1.072 0.000 1.174 99 L HN 0.483 nan 8.230 nan 0.000 0.438 100 F N 2.222 121.587 119.950 -0.976 0.000 2.513 100 F HA 0.401 4.928 4.527 0.000 0.000 0.358 100 F C -0.386 174.859 175.800 -0.925 0.000 1.118 100 F CA -0.493 56.969 58.000 -0.896 0.000 1.037 100 F CB 0.898 39.346 39.000 -0.920 0.000 1.276 100 F HN 0.193 nan 8.300 nan 0.000 0.446 101 F N 2.867 122.543 119.950 -0.457 0.000 2.420 101 F HA 0.469 4.996 4.527 0.000 0.000 0.352 101 F C 0.057 175.557 175.800 -0.501 0.000 1.108 101 F CA -0.980 56.665 58.000 -0.592 0.000 1.162 101 F CB 0.837 39.062 39.000 -1.292 0.000 1.118 101 F HN -0.033 nan 8.300 nan 0.000 0.510 102 V N 3.747 123.639 119.914 -0.035 0.000 2.357 102 V HA 0.161 4.281 4.120 0.000 0.000 0.284 102 V C 0.047 176.230 176.094 0.150 0.000 1.018 102 V CA -1.159 61.172 62.300 0.052 0.000 0.841 102 V CB 1.279 33.151 31.823 0.081 0.000 0.991 102 V HN 1.020 nan 8.190 nan 0.000 0.437 103 C N 6.120 125.562 119.300 0.237 0.000 2.657 103 C HA 0.199 4.659 4.460 0.000 0.000 0.420 103 C C 1.736 176.832 174.990 0.176 0.000 1.323 103 C CA -0.140 59.044 59.018 0.276 0.000 1.894 103 C CB -0.198 27.744 27.740 0.338 0.000 2.681 103 C HN 0.885 nan 8.230 nan 0.000 0.613 104 L N 4.233 125.545 121.223 0.149 0.000 2.121 104 L HA 0.061 4.401 4.340 0.000 0.000 0.200 104 L C 2.623 179.552 176.870 0.097 0.000 1.077 104 L CA 1.638 56.542 54.840 0.106 0.000 0.766 104 L CB -1.243 40.869 42.059 0.087 0.000 0.931 104 L HN 0.859 nan 8.230 nan 0.000 0.452 105 S N -0.822 114.938 115.700 0.099 0.000 2.603 105 S HA -0.094 4.376 4.470 0.000 0.000 0.229 105 S C 1.395 176.044 174.600 0.081 0.000 0.972 105 S CA 0.795 59.043 58.200 0.080 0.000 0.935 105 S CB -0.372 62.871 63.200 0.072 0.000 0.769 105 S HN 0.718 nan 8.310 nan 0.000 0.536 106 C N -2.153 117.210 119.300 0.105 0.000 4.260 106 C HA 0.485 4.945 4.460 0.000 0.000 0.363 106 C C 0.684 175.753 174.990 0.132 0.000 1.765 106 C CA -0.291 58.792 59.018 0.108 0.000 1.877 106 C CB -0.668 27.141 27.740 0.115 0.000 3.089 106 C HN 0.179 nan 8.230 nan 0.000 0.652 107 S N 1.902 117.686 115.700 0.140 0.000 3.491 107 S HA -0.237 4.233 4.470 0.000 0.000 0.371 107 S C -0.183 174.529 174.600 0.187 0.000 0.980 107 S CA 1.325 59.608 58.200 0.138 0.000 1.204 107 S CB -1.802 61.455 63.200 0.095 0.000 0.915 107 S HN 1.065 nan 8.310 nan 0.000 0.482 108 H N -0.003 119.148 119.070 0.136 0.000 2.467 108 H HA 0.660 5.216 4.556 0.000 0.000 0.331 108 H C -0.400 175.090 175.328 0.269 0.000 1.120 108 H CA -0.667 55.477 56.048 0.161 0.000 1.270 108 H CB 0.484 30.319 29.762 0.121 0.000 1.466 108 H HN 0.212 nan 8.280 nan 0.000 0.504 109 I N 7.156 127.560 120.570 -0.277 0.000 2.378 109 I HA 0.295 4.465 4.170 0.000 0.000 0.291 109 I C -0.792 175.223 176.117 -0.170 0.000 0.992 109 I CA -0.452 60.749 61.300 -0.165 0.000 1.154 109 I CB 0.643 38.614 38.000 -0.048 0.000 1.315 109 I HN 0.560 nan 8.210 nan 0.000 0.448 110 F N 2.009 121.847 119.950 -0.187 0.000 2.692 110 F HA 0.952 5.479 4.527 0.000 0.000 0.320 110 F C -0.648 175.281 175.800 0.216 0.000 1.123 110 F CA -0.744 57.243 58.000 -0.021 0.000 0.961 110 F CB 1.501 40.459 39.000 -0.069 0.000 1.383 110 F HN 0.307 nan 8.300 nan 0.000 0.483 111 T N -0.854 113.887 114.554 0.311 0.000 2.901 111 T HA 0.350 4.700 4.350 0.000 0.000 0.293 111 T C 0.406 175.223 174.700 0.195 0.000 1.084 111 T CA -0.173 62.018 62.100 0.151 0.000 1.008 111 T CB 1.460 70.370 68.868 0.070 0.000 1.170 111 T HN 0.814 nan 8.240 nan 0.000 0.509 112 S N -0.191 115.559 115.700 0.084 0.000 2.388 112 S HA 0.002 4.472 4.470 0.000 0.000 0.223 112 S C 0.708 175.301 174.600 -0.013 0.000 1.034 112 S CA 0.172 58.416 58.200 0.075 0.000 0.963 112 S CB -0.623 62.584 63.200 0.011 0.000 0.827 112 S HN 0.732 nan 8.310 nan 0.000 0.481 113 D N 2.097 122.456 120.400 -0.069 0.000 2.923 113 D HA -0.052 4.588 4.640 0.000 0.000 0.220 113 D C 0.646 176.940 176.300 -0.010 0.000 1.099 113 D CA 0.633 54.604 54.000 -0.049 0.000 0.807 113 D CB 0.389 41.160 40.800 -0.049 0.000 1.155 113 D HN 0.520 nan 8.370 nan 0.000 0.524 114 Q N 1.748 121.539 119.800 -0.014 0.000 2.378 114 Q HA 0.046 4.386 4.340 0.000 0.000 0.216 114 Q C 0.311 176.310 176.000 -0.002 0.000 0.892 114 Q CA 0.110 55.910 55.803 -0.005 0.000 0.931 114 Q CB 0.591 29.322 28.738 -0.011 0.000 1.086 114 Q HN 0.286 nan 8.270 nan 0.000 0.528 115 K N 1.112 121.509 120.400 -0.004 0.000 2.416 115 K HA 0.305 4.625 4.320 0.000 0.000 0.244 115 K C -0.224 176.380 176.600 0.005 0.000 1.044 115 K CA -0.766 55.521 56.287 0.000 0.000 0.972 115 K CB 0.420 32.918 32.500 -0.003 0.000 1.286 115 K HN -0.050 nan 8.250 nan 0.000 0.500 116 N N 0.585 119.290 118.700 0.009 0.000 4.102 116 N HA -0.151 4.589 4.740 0.000 0.000 0.315 116 N C -1.174 174.351 175.510 0.025 0.000 2.203 116 N CA 0.547 53.607 53.050 0.016 0.000 2.949 116 N CB -0.743 37.753 38.487 0.015 0.000 0.308 116 N HN 0.470 nan 8.380 nan 0.000 0.727 117 K N 2.071 122.487 120.400 0.027 0.000 2.202 117 K HA 0.471 4.791 4.320 0.000 0.000 0.264 117 K C 0.307 176.935 176.600 0.046 0.000 1.010 117 K CA -0.397 55.910 56.287 0.034 0.000 0.940 117 K CB 0.967 33.483 32.500 0.027 0.000 0.983 117 K HN 0.324 nan 8.250 nan 0.000 0.475 118 R N 0.747 121.281 120.500 0.056 0.000 2.673 118 R HA 0.225 4.565 4.340 0.000 0.000 0.281 118 R C -0.241 176.095 176.300 0.060 0.000 0.991 118 R CA -0.604 55.537 56.100 0.069 0.000 0.896 118 R CB 1.945 32.307 30.300 0.103 0.000 1.201 118 R HN 0.710 nan 8.270 nan 0.000 0.457 119 T N 1.470 116.053 114.554 0.048 0.000 3.231 119 T HA 0.076 4.426 4.350 0.000 0.000 0.292 119 T C -0.401 174.319 174.700 0.033 0.000 1.001 119 T CA -0.012 62.112 62.100 0.040 0.000 0.920 119 T CB 0.045 68.930 68.868 0.028 0.000 1.140 119 T HN 0.431 nan 8.240 nan 0.000 0.525 120 Q N 0.000 119.819 119.800 0.032 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 120 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481