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 2nvq_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 0.000 174.711 174.700 0.018 0.000 1.109 2 T CA 0.000 62.114 62.100 0.023 0.000 1.349 2 T CB 0.000 68.901 68.868 0.055 0.000 0.612 3 T N 3.117 117.645 114.554 -0.043 0.000 0.593 3 T HA -0.043 4.307 4.350 -0.000 0.000 0.768 3 T C -0.781 173.851 174.700 -0.113 0.000 0.991 3 T CA 0.913 62.923 62.100 -0.149 0.000 4.047 3 T CB -1.290 67.507 68.868 -0.119 0.000 2.286 3 T HN 0.736 nan 8.240 nan 0.000 0.395 4 F N 0.476 120.286 119.950 -0.235 0.000 2.640 4 F HA 0.929 5.456 4.527 -0.000 0.000 0.324 4 F C -0.022 175.464 175.800 -0.524 0.000 1.077 4 F CA -1.717 56.029 58.000 -0.424 0.000 0.965 4 F CB 1.510 40.250 39.000 -0.433 0.000 1.351 4 F HN 0.513 nan 8.300 nan 0.000 0.487 5 R N 0.157 120.408 120.500 -0.416 0.000 2.930 5 R HA 0.727 5.067 4.340 -0.000 0.000 0.257 5 R C -1.836 174.089 176.300 -0.625 0.000 1.107 5 R CA -0.939 54.888 56.100 -0.454 0.000 0.999 5 R CB 2.032 32.156 30.300 -0.294 0.000 1.209 5 R HN 0.656 nan 8.270 nan 0.000 0.486 6 F N -0.812 119.091 119.950 -0.078 0.000 2.598 6 F HA 0.396 4.923 4.527 -0.000 0.000 0.327 6 F C 0.246 175.958 175.800 -0.148 0.000 1.057 6 F CA -0.834 57.118 58.000 -0.079 0.000 0.957 6 F CB 1.247 40.205 39.000 -0.071 0.000 1.278 6 F HN 0.363 nan 8.300 nan 0.000 0.484 7 C N 2.800 122.124 119.300 0.040 0.000 2.657 7 C HA 0.115 4.575 4.460 -0.000 0.000 0.420 7 C C 2.159 176.932 174.990 -0.361 0.000 1.323 7 C CA -0.196 58.652 59.018 -0.283 0.000 1.894 7 C CB 0.028 27.696 27.740 -0.121 0.000 2.681 7 C HN 0.986 nan 8.230 nan 0.000 0.613 8 R N 1.903 121.963 120.500 -0.735 0.000 2.119 8 R HA -0.036 4.304 4.340 -0.000 0.000 0.222 8 R C 1.194 177.367 176.300 -0.211 0.000 1.088 8 R CA 1.878 57.749 56.100 -0.382 0.000 0.984 8 R CB -0.032 30.068 30.300 -0.332 0.000 0.884 8 R HN 0.839 nan 8.270 nan 0.000 0.447 9 D N -0.093 120.178 120.400 -0.214 0.000 2.355 9 D HA -0.052 4.587 4.640 -0.000 0.000 0.233 9 D C 2.042 178.308 176.300 -0.056 0.000 0.997 9 D CA 0.966 54.920 54.000 -0.077 0.000 0.920 9 D CB -0.794 40.000 40.800 -0.009 0.000 1.063 9 D HN 0.234 nan 8.370 nan 0.000 0.465 10 C N 0.269 119.543 119.300 -0.042 0.000 2.435 10 C HA -0.005 4.455 4.460 -0.000 0.000 0.279 10 C C 1.076 176.053 174.990 -0.023 0.000 1.321 10 C CA 0.300 59.312 59.018 -0.009 0.000 1.752 10 C CB -1.364 26.395 27.740 0.031 0.000 1.959 10 C HN 0.538 nan 8.230 nan 0.000 0.500 11 N N 1.014 119.691 118.700 -0.037 0.000 2.815 11 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 11 N C -0.649 174.870 175.510 0.014 0.000 1.110 11 N CA 0.484 53.502 53.050 -0.053 0.000 0.699 11 N CB -1.922 36.489 38.487 -0.128 0.000 1.040 11 N HN 0.732 nan 8.380 nan 0.000 0.555 12 N N -0.357 118.432 118.700 0.149 0.000 2.518 12 N HA 0.406 5.146 4.740 -0.000 0.000 0.284 12 N C 0.008 175.756 175.510 0.397 0.000 1.230 12 N CA -0.817 52.383 53.050 0.251 0.000 0.941 12 N CB 0.675 39.264 38.487 0.169 0.000 1.219 12 N HN 0.158 nan 8.380 nan 0.000 0.560 13 M N 1.692 121.447 119.600 0.257 0.000 2.248 13 M HA 0.101 4.581 4.480 -0.000 0.000 0.345 13 M C -1.200 174.916 176.300 -0.306 0.000 1.243 13 M CA 0.523 55.732 55.300 -0.152 0.000 1.090 13 M CB 0.067 32.465 32.600 -0.338 0.000 1.683 13 M HN 0.331 nan 8.290 nan 0.000 0.450 14 L N 6.825 127.813 121.223 -0.392 0.000 2.265 14 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 14 L C -1.294 175.466 176.870 -0.184 0.000 1.033 14 L CA -0.648 54.096 54.840 -0.160 0.000 0.814 14 L CB 0.429 42.443 42.059 -0.076 0.000 1.203 14 L HN 0.652 nan 8.230 nan 0.000 0.423 15 Y N 4.373 124.759 120.300 0.142 0.000 2.320 15 Y HA 0.361 4.911 4.550 -0.000 0.000 0.334 15 Y C -1.911 174.116 175.900 0.211 0.000 1.055 15 Y CA -2.673 55.514 58.100 0.146 0.000 1.143 15 Y CB 0.727 39.221 38.460 0.057 0.000 1.193 15 Y HN 0.401 nan 8.280 nan 0.000 0.477 16 P HA 0.286 nan 4.420 nan 0.000 0.274 16 P C -0.680 176.603 177.300 -0.028 0.000 1.231 16 P CA -0.401 62.673 63.100 -0.043 0.000 0.790 16 P CB 1.606 33.180 31.700 -0.210 0.000 0.951 17 R N 0.529 120.966 120.500 -0.104 0.000 2.764 17 R HA 0.321 4.660 4.340 -0.000 0.000 0.270 17 R C -0.884 175.361 176.300 -0.092 0.000 1.014 17 R CA -0.722 55.341 56.100 -0.062 0.000 0.904 17 R CB 2.098 32.385 30.300 -0.021 0.000 1.236 17 R HN 0.517 nan 8.270 nan 0.000 0.466 18 E N 1.259 121.421 120.200 -0.063 0.000 2.175 18 E HA 0.034 4.384 4.350 -0.000 0.000 0.278 18 E C -0.247 176.324 176.600 -0.048 0.000 0.969 18 E CA -0.264 56.099 56.400 -0.061 0.000 0.796 18 E CB 1.425 31.097 29.700 -0.047 0.000 1.104 18 E HN 0.525 nan 8.360 nan 0.000 0.395 19 D N 3.814 124.184 120.400 -0.049 0.000 2.183 19 D HA -0.156 4.484 4.640 -0.000 0.000 0.203 19 D C 0.489 176.772 176.300 -0.029 0.000 0.969 19 D CA 1.174 55.152 54.000 -0.038 0.000 0.842 19 D CB 0.404 41.181 40.800 -0.037 0.000 0.957 19 D HN 0.559 nan 8.370 nan 0.000 0.484 20 K N -0.800 119.583 120.400 -0.028 0.000 11.134 20 K HA -0.331 3.989 4.320 -0.000 0.000 0.527 20 K C 1.587 178.175 176.600 -0.019 0.000 0.391 20 K CA 1.942 58.216 56.287 -0.022 0.000 1.928 20 K CB -1.498 30.990 32.500 -0.020 0.000 0.781 20 K HN 0.140 nan 8.250 nan 0.000 1.243 21 E N 0.941 121.131 120.200 -0.017 0.000 2.070 21 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 21 E C 1.627 178.219 176.600 -0.014 0.000 1.004 21 E CA 1.624 58.016 56.400 -0.014 0.000 0.805 21 E CB -0.171 29.521 29.700 -0.013 0.000 0.744 21 E HN 0.320 nan 8.360 nan 0.000 0.451 22 N N -0.013 118.677 118.700 -0.016 0.000 2.254 22 N HA 0.007 4.746 4.740 -0.000 0.000 0.190 22 N C -0.519 174.981 175.510 -0.016 0.000 1.107 22 N CA 0.116 53.157 53.050 -0.015 0.000 0.869 22 N CB 0.534 39.012 38.487 -0.016 0.000 0.983 22 N HN 0.061 nan 8.380 nan 0.000 0.487 23 N N 1.342 120.031 118.700 -0.020 0.000 2.726 23 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 23 N C -0.680 174.816 175.510 -0.025 0.000 1.059 23 N CA 0.730 53.767 53.050 -0.021 0.000 0.701 23 N CB -1.025 37.453 38.487 -0.015 0.000 0.899 23 N HN 0.601 nan 8.380 nan 0.000 0.548 24 R N -1.636 118.844 120.500 -0.034 0.000 2.764 24 R HA 0.716 5.056 4.340 -0.000 0.000 0.270 24 R C -1.061 175.199 176.300 -0.067 0.000 1.014 24 R CA -1.137 54.938 56.100 -0.042 0.000 0.904 24 R CB 1.243 31.524 30.300 -0.031 0.000 1.236 24 R HN 0.017 nan 8.270 nan 0.000 0.466 25 L N 1.678 122.845 121.223 -0.093 0.000 2.296 25 L HA 0.520 4.860 4.340 -0.000 0.000 0.286 25 L C -1.486 175.252 176.870 -0.219 0.000 1.023 25 L CA -0.465 54.273 54.840 -0.169 0.000 0.812 25 L CB 1.370 43.306 42.059 -0.205 0.000 1.223 25 L HN 0.594 nan 8.230 nan 0.000 0.421 26 L N 5.907 126.987 121.223 -0.238 0.000 2.349 26 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 26 L C -0.821 175.920 176.870 -0.216 0.000 0.996 26 L CA -0.471 54.263 54.840 -0.176 0.000 0.825 26 L CB 1.445 43.461 42.059 -0.073 0.000 1.243 26 L HN 0.502 nan 8.230 nan 0.000 0.412 27 F N 2.004 121.977 119.950 0.038 0.000 2.429 27 F HA 0.303 4.830 4.527 -0.000 0.000 0.348 27 F C 0.563 176.414 175.800 0.085 0.000 1.109 27 F CA -0.223 57.815 58.000 0.062 0.000 1.232 27 F CB 1.103 40.141 39.000 0.062 0.000 1.157 27 F HN 0.490 nan 8.300 nan 0.000 0.564 28 E N 0.998 121.388 120.200 0.317 0.000 2.356 28 E HA 0.479 4.829 4.350 -0.000 0.000 0.275 28 E C -1.548 175.238 176.600 0.310 0.000 0.904 28 E CA -1.159 55.396 56.400 0.258 0.000 0.757 28 E CB 1.262 31.055 29.700 0.156 0.000 1.232 28 E HN 0.624 nan 8.360 nan 0.000 0.442 29 C N 2.781 122.264 119.300 0.305 0.000 2.401 29 C HA 0.632 5.092 4.460 -0.000 0.000 0.365 29 C C 0.639 175.766 174.990 0.228 0.000 1.250 29 C CA -0.556 58.636 59.018 0.289 0.000 2.131 29 C CB -0.000 27.885 27.740 0.243 0.000 2.445 29 C HN 0.957 nan 8.230 nan 0.000 0.550 30 R N 2.976 123.610 120.500 0.223 0.000 2.633 30 R HA 0.226 4.566 4.340 -0.000 0.000 0.348 30 R C 0.522 176.877 176.300 0.091 0.000 1.100 30 R CA -0.156 56.008 56.100 0.105 0.000 1.068 30 R CB -0.475 29.820 30.300 -0.009 0.000 1.351 30 R HN 0.736 nan 8.270 nan 0.000 0.575 31 T N -0.362 114.263 114.554 0.119 0.000 3.021 31 T HA -0.030 4.319 4.350 -0.000 0.000 0.245 31 T C 1.923 176.669 174.700 0.076 0.000 1.028 31 T CA 0.944 63.097 62.100 0.089 0.000 1.139 31 T CB 0.125 69.049 68.868 0.093 0.000 0.884 31 T HN 0.617 nan 8.240 nan 0.000 0.457 32 C N -1.209 118.148 119.300 0.095 0.000 2.662 32 C HA 0.747 5.206 4.460 -0.000 0.000 0.307 32 C C 1.897 176.943 174.990 0.093 0.000 1.796 32 C CA 0.619 59.690 59.018 0.087 0.000 2.153 32 C CB 0.683 28.477 27.740 0.091 0.000 1.725 32 C HN 0.378 nan 8.230 nan 0.000 0.733 33 S N -2.418 113.360 115.700 0.130 0.000 2.081 33 S HA 0.065 4.535 4.470 -0.000 0.000 0.143 33 S C -0.198 174.489 174.600 0.145 0.000 0.663 33 S CA -0.103 58.166 58.200 0.114 0.000 1.716 33 S CB -1.275 61.974 63.200 0.081 0.000 1.038 33 S HN 0.693 nan 8.310 nan 0.000 0.444 34 Y N 3.132 123.468 120.300 0.060 0.000 2.960 34 Y HA 0.295 4.845 4.550 -0.000 0.000 0.345 34 Y C -0.435 175.511 175.900 0.077 0.000 1.277 34 Y CA 1.403 59.542 58.100 0.065 0.000 1.508 34 Y CB 0.456 38.959 38.460 0.071 0.000 1.317 34 Y HN 0.061 nan 8.280 nan 0.000 0.639 35 V N 5.450 125.020 119.914 -0.574 0.000 2.775 35 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 35 V C -1.134 174.701 176.094 -0.433 0.000 1.226 35 V CA -0.844 61.283 62.300 -0.290 0.000 0.934 35 V CB 1.710 33.455 31.823 -0.130 0.000 1.056 35 V HN 0.773 nan 8.190 nan 0.000 0.436 36 E N 3.248 123.364 120.200 -0.139 0.000 2.336 36 E HA 0.671 5.021 4.350 -0.000 0.000 0.267 36 E C -0.626 176.019 176.600 0.075 0.000 0.906 36 E CA -0.995 55.383 56.400 -0.035 0.000 0.781 36 E CB 2.554 32.318 29.700 0.106 0.000 1.261 36 E HN 0.758 nan 8.360 nan 0.000 0.436 37 E N 1.425 121.657 120.200 0.054 0.000 2.383 37 E HA 0.404 4.754 4.350 -0.000 0.000 0.264 37 E C -0.529 176.153 176.600 0.136 0.000 1.050 37 E CA -0.806 55.628 56.400 0.057 0.000 0.896 37 E CB 0.929 30.646 29.700 0.028 0.000 0.982 37 E HN 0.571 nan 8.360 nan 0.000 0.424 38 A N 2.360 125.243 122.820 0.106 0.000 2.371 38 A HA 0.435 4.755 4.320 -0.000 0.000 0.257 38 A C 0.985 178.667 177.584 0.163 0.000 1.089 38 A CA 0.035 52.202 52.037 0.216 0.000 0.794 38 A CB 0.892 19.913 19.000 0.035 0.000 1.029 38 A HN 0.832 nan 8.150 nan 0.000 0.488 39 G N -0.173 108.748 108.800 0.202 0.000 2.545 39 G HA2 0.320 4.280 3.960 -0.000 0.000 0.212 39 G HA3 0.320 4.280 3.960 -0.000 0.000 0.212 39 G C 0.691 175.649 174.900 0.097 0.000 1.144 39 G CA 1.021 46.193 45.100 0.119 0.000 0.813 39 G HN 0.762 nan 8.290 nan 0.000 0.531 40 S N -0.730 115.045 115.700 0.125 0.000 2.634 40 S HA 0.579 5.049 4.470 -0.000 0.000 0.296 40 S C -2.041 172.612 174.600 0.089 0.000 1.104 40 S CA -1.064 57.192 58.200 0.093 0.000 0.920 40 S CB 2.050 65.303 63.200 0.089 0.000 1.111 40 S HN -0.044 nan 8.310 nan 0.000 0.493 41 P HA 0.211 nan 4.420 nan 0.000 0.240 41 P C -0.175 177.163 177.300 0.063 0.000 1.190 41 P CA -0.115 63.011 63.100 0.043 0.000 0.781 41 P CB 0.039 31.757 31.700 0.029 0.000 0.931 42 L N 0.710 121.984 121.223 0.084 0.000 2.500 42 L HA 0.025 4.365 4.340 -0.000 0.000 0.272 42 L C 1.078 178.034 176.870 0.143 0.000 1.149 42 L CA 0.495 55.393 54.840 0.096 0.000 0.897 42 L CB 0.214 42.320 42.059 0.078 0.000 1.178 42 L HN -0.233 nan 8.230 nan 0.000 0.473 43 V N 5.881 125.886 119.914 0.153 0.000 2.922 43 V HA 0.132 4.252 4.120 -0.000 0.000 0.242 43 V C -0.203 176.040 176.094 0.248 0.000 1.094 43 V CA 0.257 62.678 62.300 0.203 0.000 1.106 43 V CB -0.183 31.729 31.823 0.149 0.000 0.799 43 V HN 0.771 nan 8.190 nan 0.000 0.474 44 Y N 0.626 120.971 120.300 0.075 0.000 2.534 44 Y HA 0.720 5.270 4.550 -0.000 0.000 0.345 44 Y C -0.608 175.331 175.900 0.065 0.000 1.031 44 Y CA -1.424 56.713 58.100 0.061 0.000 1.022 44 Y CB 1.479 39.966 38.460 0.045 0.000 1.292 44 Y HN 0.084 nan 8.280 nan 0.000 0.459 45 R N 3.918 123.934 120.500 -0.806 0.000 2.604 45 R HA 0.257 4.597 4.340 -0.000 0.000 0.270 45 R C -1.236 174.696 176.300 -0.614 0.000 1.052 45 R CA -0.419 55.377 56.100 -0.506 0.000 0.902 45 R CB 1.211 31.400 30.300 -0.185 0.000 1.233 45 R HN 0.954 nan 8.270 nan 0.000 0.455 46 H N 2.454 121.299 119.070 -0.374 0.000 2.393 46 H HA 0.281 4.837 4.556 -0.000 0.000 0.301 46 H C -0.706 174.566 175.328 -0.092 0.000 1.019 46 H CA 1.359 57.281 56.048 -0.209 0.000 1.311 46 H CB 0.714 30.450 29.762 -0.043 0.000 1.475 46 H HN 0.741 nan 8.280 nan 0.000 0.572 47 E N 0.193 120.497 120.200 0.173 0.000 7.203 47 E HA -0.206 4.144 4.350 -0.000 0.000 0.437 47 E C 0.072 176.772 176.600 0.167 0.000 0.425 47 E CA 0.665 57.134 56.400 0.115 0.000 0.747 47 E CB -0.217 29.517 29.700 0.057 0.000 0.925 47 E HN 0.362 nan 8.360 nan 0.000 0.314 48 L N 2.702 123.960 121.223 0.059 0.000 2.515 48 L HA 0.291 4.631 4.340 -0.000 0.000 0.202 48 L C 0.951 177.840 176.870 0.032 0.000 1.056 48 L CA 0.197 55.056 54.840 0.032 0.000 0.847 48 L CB 0.326 42.356 42.059 -0.048 0.000 1.131 48 L HN 0.431 nan 8.230 nan 0.000 0.484 49 I N 0.600 121.183 120.570 0.022 0.000 2.312 49 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 49 I C -0.286 175.849 176.117 0.030 0.000 1.031 49 I CA 0.027 61.343 61.300 0.025 0.000 1.293 49 I CB 1.044 39.056 38.000 0.020 0.000 1.403 49 I HN 0.098 nan 8.210 nan 0.000 0.484 50 T N 3.668 118.242 114.554 0.032 0.000 2.927 50 T HA 0.411 4.761 4.350 -0.000 0.000 0.286 50 T C 0.422 175.139 174.700 0.028 0.000 1.040 50 T CA -0.698 61.419 62.100 0.028 0.000 1.010 50 T CB 2.061 70.945 68.868 0.025 0.000 1.177 50 T HN 0.430 nan 8.240 nan 0.000 0.546 51 N N -0.591 118.120 118.700 0.018 0.000 2.430 51 N HA 0.181 4.920 4.740 -0.000 0.000 0.235 51 N C 0.136 175.638 175.510 -0.012 0.000 1.108 51 N CA -0.241 52.818 53.050 0.016 0.000 0.834 51 N CB 0.221 38.721 38.487 0.022 0.000 1.430 51 N HN 0.637 nan 8.380 nan 0.000 0.463 52 I N 1.300 121.860 120.570 -0.017 0.000 2.668 52 I HA 0.306 4.476 4.170 -0.000 0.000 0.285 52 I C 1.065 177.158 176.117 -0.041 0.000 1.168 52 I CA 1.110 62.390 61.300 -0.034 0.000 1.424 52 I CB 0.067 38.049 38.000 -0.030 0.000 1.377 52 I HN 0.459 nan 8.210 nan 0.000 0.560 53 G N 4.193 112.955 108.800 -0.062 0.000 2.163 53 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.213 53 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.213 53 G C 0.590 175.437 174.900 -0.089 0.000 0.991 53 G CA 0.311 45.370 45.100 -0.069 0.000 0.653 53 G HN 0.658 nan 8.290 nan 0.000 0.518 54 E N -0.126 120.002 120.200 -0.120 0.000 2.022 54 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 54 E C 0.816 177.239 176.600 -0.295 0.000 0.969 54 E CA 0.861 57.145 56.400 -0.194 0.000 0.834 54 E CB 0.014 29.568 29.700 -0.243 0.000 0.798 54 E HN 0.230 nan 8.360 nan 0.000 0.467 55 T N 1.109 115.442 114.554 -0.368 0.000 2.784 55 T HA 0.327 4.677 4.350 -0.000 0.000 0.291 55 T C -0.775 173.830 174.700 -0.159 0.000 0.942 55 T CA -0.097 61.864 62.100 -0.232 0.000 1.161 55 T CB 0.416 69.159 68.868 -0.208 0.000 0.885 55 T HN 0.224 nan 8.240 nan 0.000 0.534 56 A N 3.215 125.927 122.820 -0.180 0.000 2.402 56 A HA 0.699 5.019 4.320 -0.000 0.000 0.291 56 A C 0.763 178.234 177.584 -0.188 0.000 1.051 56 A CA -0.270 51.666 52.037 -0.168 0.000 0.716 56 A CB 0.967 19.867 19.000 -0.167 0.000 1.223 56 A HN 1.243 nan 8.150 nan 0.000 0.425 57 G N 1.275 109.998 108.800 -0.128 0.000 2.386 57 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.295 57 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.295 57 G C 0.029 174.856 174.900 -0.121 0.000 0.979 57 G CA 0.389 45.422 45.100 -0.112 0.000 1.193 57 G HN 1.496 nan 8.290 nan 0.000 0.508 58 V N 1.201 121.068 119.914 -0.079 0.000 2.322 58 V HA 0.480 4.600 4.120 -0.000 0.000 0.258 58 V C 0.668 176.757 176.094 -0.008 0.000 1.074 58 V CA 0.038 62.323 62.300 -0.026 0.000 0.909 58 V CB 0.953 32.801 31.823 0.042 0.000 1.090 58 V HN 1.010 nan 8.190 nan 0.000 0.486 59 V N 2.123 122.029 119.914 -0.013 0.000 2.686 59 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 59 V C 0.758 176.854 176.094 0.003 0.000 1.065 59 V CA -0.765 61.530 62.300 -0.008 0.000 0.894 59 V CB 1.532 33.340 31.823 -0.024 0.000 1.004 59 V HN 0.540 nan 8.190 nan 0.000 0.424 60 Q N 3.300 123.108 119.800 0.012 0.000 2.346 60 Q HA -0.346 3.994 4.340 -0.000 0.000 0.224 60 Q C 1.163 177.173 176.000 0.017 0.000 1.092 60 Q CA 3.254 59.068 55.803 0.018 0.000 0.982 60 Q CB -0.615 28.130 28.738 0.012 0.000 1.085 60 Q HN 1.040 nan 8.270 nan 0.000 0.492 61 D N -0.699 119.705 120.400 0.006 0.000 2.336 61 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 61 D C 1.336 177.638 176.300 0.004 0.000 1.061 61 D CA 0.437 54.440 54.000 0.004 0.000 0.875 61 D CB -0.166 40.632 40.800 -0.004 0.000 0.904 61 D HN 0.424 nan 8.370 nan 0.000 0.525 62 I N 0.959 121.535 120.570 0.009 0.000 2.399 62 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 62 I C 2.222 178.353 176.117 0.024 0.000 1.146 62 I CA 1.202 62.509 61.300 0.012 0.000 1.412 62 I CB 0.001 38.022 38.000 0.035 0.000 1.076 62 I HN 0.161 nan 8.210 nan 0.000 0.432 63 G N -0.416 108.403 108.800 0.032 0.000 2.422 63 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 63 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 63 G C 1.699 176.610 174.900 0.018 0.000 1.146 63 G CA 0.926 46.046 45.100 0.034 0.000 0.769 63 G HN 0.555 nan 8.290 nan 0.000 0.547 64 S N 0.021 115.727 115.700 0.010 0.000 2.481 64 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 64 S C 0.891 175.488 174.600 -0.006 0.000 0.996 64 S CA 0.523 58.724 58.200 0.003 0.000 0.942 64 S CB -0.056 63.145 63.200 0.001 0.000 0.768 64 S HN 0.219 nan 8.310 nan 0.000 0.520 65 D N 3.719 124.113 120.400 -0.011 0.000 2.349 65 D HA 0.211 4.851 4.640 -0.000 0.000 0.266 65 D C -1.858 174.427 176.300 -0.025 0.000 1.293 65 D CA -1.981 52.006 54.000 -0.023 0.000 0.926 65 D CB 1.272 42.051 40.800 -0.035 0.000 1.090 65 D HN 0.149 nan 8.370 nan 0.000 0.502 66 P HA 0.003 nan 4.420 nan 0.000 0.242 66 P C 0.830 178.110 177.300 -0.035 0.000 1.197 66 P CA 0.652 63.737 63.100 -0.024 0.000 0.765 66 P CB 0.234 31.923 31.700 -0.018 0.000 0.936 67 T N -4.485 110.042 114.554 -0.044 0.000 3.040 67 T HA 0.202 4.551 4.350 -0.000 0.000 0.250 67 T C 0.559 175.212 174.700 -0.078 0.000 1.058 67 T CA -0.110 61.958 62.100 -0.053 0.000 0.988 67 T CB -0.485 68.355 68.868 -0.046 0.000 0.993 67 T HN -0.060 nan 8.240 nan 0.000 0.519 68 L N 3.417 124.588 121.223 -0.086 0.000 2.349 68 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 68 L C -1.976 174.764 176.870 -0.217 0.000 1.115 68 L CA -2.271 52.487 54.840 -0.138 0.000 0.820 68 L CB 0.564 42.575 42.059 -0.080 0.000 1.135 68 L HN 0.081 nan 8.230 nan 0.000 0.445 69 P HA 0.240 nan 4.420 nan 0.000 0.276 69 P C -1.089 175.918 177.300 -0.489 0.000 1.244 69 P CA -0.627 62.187 63.100 -0.477 0.000 0.801 69 P CB 0.890 32.157 31.700 -0.721 0.000 1.006 70 R N 0.718 121.139 120.500 -0.132 0.000 2.388 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.314 70 R C 0.507 176.988 176.300 0.303 0.000 0.959 70 R CA -0.273 55.884 56.100 0.094 0.000 0.851 70 R CB 1.015 31.358 30.300 0.073 0.000 1.168 70 R HN 0.645 nan 8.270 nan 0.000 0.472 71 S N 0.927 116.952 115.700 0.542 0.000 2.671 71 S HA 0.098 4.568 4.470 -0.000 0.000 0.272 71 S C 0.627 175.373 174.600 0.243 0.000 1.174 71 S CA -0.365 58.107 58.200 0.453 0.000 1.004 71 S CB 1.008 64.494 63.200 0.476 0.000 1.077 71 S HN 0.694 nan 8.310 nan 0.000 0.553 72 D N -0.936 119.555 120.400 0.153 0.000 2.368 72 D HA 0.073 4.713 4.640 -0.000 0.000 0.218 72 D C 0.186 176.510 176.300 0.039 0.000 1.112 72 D CA -0.356 53.696 54.000 0.087 0.000 0.834 72 D CB -0.204 40.632 40.800 0.060 0.000 0.953 72 D HN 0.341 nan 8.370 nan 0.000 0.505 73 R N 1.035 121.541 120.500 0.010 0.000 2.679 73 R HA 0.142 4.482 4.340 -0.000 0.000 0.268 73 R C 0.557 176.836 176.300 -0.036 0.000 1.044 73 R CA -0.025 56.028 56.100 -0.077 0.000 1.105 73 R CB 0.968 31.116 30.300 -0.255 0.000 0.989 73 R HN 0.263 nan 8.270 nan 0.000 0.447 74 E N 0.572 120.716 120.200 -0.093 0.000 2.373 74 E HA 0.028 4.378 4.350 -0.000 0.000 0.263 74 E C -0.635 175.772 176.600 -0.321 0.000 1.073 74 E CA -0.156 56.180 56.400 -0.106 0.000 0.894 74 E CB 1.278 30.940 29.700 -0.063 0.000 1.008 74 E HN 0.430 nan 8.360 nan 0.000 0.420 75 C N 4.857 123.956 119.300 -0.335 0.000 2.295 75 C HA 0.329 4.788 4.460 -0.000 0.000 0.331 75 C C -1.430 173.193 174.990 -0.612 0.000 1.280 75 C CA -2.162 56.434 59.018 -0.702 0.000 1.746 75 C CB 0.068 27.595 27.740 -0.356 0.000 2.328 75 C HN 0.588 nan 8.230 nan 0.000 0.521 76 P HA -0.216 nan 4.420 nan 0.000 0.219 76 P C 0.638 177.570 177.300 -0.613 0.000 1.153 76 P CA 2.300 65.110 63.100 -0.484 0.000 0.865 76 P CB 0.091 31.626 31.700 -0.276 0.000 0.788 77 K N -1.726 118.289 120.400 -0.643 0.000 2.401 77 K HA 0.118 4.437 4.320 -0.000 0.000 0.230 77 K C 0.454 176.800 176.600 -0.423 0.000 1.183 77 K CA 0.243 56.195 56.287 -0.557 0.000 0.798 77 K CB -0.761 31.448 32.500 -0.485 0.000 1.455 77 K HN -0.001 nan 8.250 nan 0.000 0.430 78 c N 3.963 122.419 118.600 -0.239 0.000 2.727 78 c HA 0.209 4.779 4.570 -0.000 0.000 0.384 78 c C 0.774 174.798 174.090 -0.110 0.000 1.256 78 c CA -0.784 55.483 56.329 -0.104 0.000 1.410 78 c CB -2.094 40.410 42.510 -0.010 0.000 2.120 78 c HN 0.373 nan 8.230 nan 0.000 0.590 79 H N 1.200 120.224 119.070 -0.076 0.000 2.601 79 H HA -0.006 4.550 4.556 -0.000 0.000 0.289 79 H C 1.407 176.701 175.328 -0.057 0.000 1.102 79 H CA 1.133 57.129 56.048 -0.086 0.000 1.214 79 H CB -0.083 29.634 29.762 -0.075 0.000 1.306 79 H HN 0.807 nan 8.280 nan 0.000 0.635 80 S N 0.045 115.779 115.700 0.057 0.000 2.603 80 S HA 0.163 4.633 4.470 -0.000 0.000 0.268 80 S C 1.276 175.910 174.600 0.057 0.000 1.317 80 S CA -0.492 57.743 58.200 0.058 0.000 1.012 80 S CB 1.008 64.246 63.200 0.063 0.000 0.926 80 S HN 0.446 nan 8.310 nan 0.000 0.539 81 R N 1.167 121.707 120.500 0.066 0.000 2.586 81 R HA 0.204 4.544 4.340 -0.000 0.000 0.336 81 R C -0.713 175.652 176.300 0.108 0.000 1.060 81 R CA -0.122 56.023 56.100 0.074 0.000 1.079 81 R CB 0.337 30.668 30.300 0.052 0.000 1.317 81 R HN 0.565 nan 8.270 nan 0.000 0.568 82 E N 2.297 122.571 120.200 0.123 0.000 2.073 82 E HA 0.196 4.546 4.350 -0.000 0.000 0.269 82 E C -0.579 176.133 176.600 0.187 0.000 0.917 82 E CA -0.207 56.273 56.400 0.134 0.000 0.757 82 E CB 1.110 30.873 29.700 0.105 0.000 1.111 82 E HN 0.348 nan 8.360 nan 0.000 0.410 83 N N 0.311 119.140 118.700 0.216 0.000 2.484 83 N HA 0.423 5.163 4.740 -0.000 0.000 0.269 83 N C -1.210 174.445 175.510 0.240 0.000 1.237 83 N CA -0.696 52.514 53.050 0.267 0.000 0.838 83 N CB 1.769 40.498 38.487 0.404 0.000 1.593 83 N HN 0.056 nan 8.380 nan 0.000 0.485 84 V N 1.147 121.169 119.914 0.181 0.000 2.881 84 V HA 0.766 4.886 4.120 -0.000 0.000 0.316 84 V C -1.161 174.973 176.094 0.067 0.000 1.070 84 V CA -0.459 61.895 62.300 0.090 0.000 0.976 84 V CB 1.421 33.279 31.823 0.058 0.000 1.038 84 V HN 0.734 nan 8.190 nan 0.000 0.446 85 F N 3.230 123.110 119.950 -0.117 0.000 2.662 85 F HA 0.938 5.465 4.527 -0.000 0.000 0.312 85 F C -1.371 174.278 175.800 -0.252 0.000 1.113 85 F CA -1.710 55.995 58.000 -0.492 0.000 0.951 85 F CB 1.632 40.076 39.000 -0.927 0.000 1.344 85 F HN 0.481 nan 8.300 nan 0.000 0.462 86 F N -1.457 118.539 119.950 0.078 0.000 2.773 86 F HA 0.576 5.103 4.527 -0.000 0.000 0.314 86 F C -1.413 174.462 175.800 0.124 0.000 1.160 86 F CA -1.315 56.724 58.000 0.066 0.000 0.920 86 F CB 1.075 40.068 39.000 -0.011 0.000 1.323 86 F HN 0.721 nan 8.300 nan 0.000 0.457 87 Q N 0.540 120.574 119.800 0.391 0.000 2.260 87 Q HA 0.386 4.726 4.340 -0.000 0.000 0.238 87 Q C -0.093 176.172 176.000 0.441 0.000 0.948 87 Q CA -0.942 55.047 55.803 0.310 0.000 0.895 87 Q CB 1.644 30.485 28.738 0.171 0.000 1.218 87 Q HN 0.818 nan 8.270 nan 0.000 0.470 88 S N 1.511 117.475 115.700 0.439 0.000 2.811 88 S HA -0.103 4.367 4.470 -0.000 0.000 0.325 88 S C 1.012 175.704 174.600 0.152 0.000 1.224 88 S CA -0.132 58.281 58.200 0.354 0.000 1.125 88 S CB 0.295 63.697 63.200 0.336 0.000 0.867 88 S HN 0.494 nan 8.310 nan 0.000 0.512 89 Q N 3.207 123.042 119.800 0.058 0.000 2.368 89 Q HA -0.089 4.250 4.340 -0.000 0.000 0.210 89 Q C 0.707 176.692 176.000 -0.025 0.000 0.982 89 Q CA 0.901 56.680 55.803 -0.039 0.000 0.884 89 Q CB -0.168 28.483 28.738 -0.144 0.000 0.933 89 Q HN 0.777 nan 8.270 nan 0.000 0.460 90 Q N 1.784 121.583 119.800 -0.000 0.000 2.903 90 Q HA 0.004 4.344 4.340 -0.000 0.000 0.243 90 Q C -0.432 175.579 176.000 0.019 0.000 1.366 90 Q CA -0.004 55.803 55.803 0.006 0.000 0.898 90 Q CB 0.046 28.795 28.738 0.018 0.000 1.718 90 Q HN 0.056 nan 8.270 nan 0.000 0.557 91 R N 2.610 123.115 120.500 0.008 0.000 2.498 91 R HA 0.064 4.404 4.340 -0.000 0.000 0.334 91 R C 0.153 176.462 176.300 0.014 0.000 1.106 91 R CA 0.413 56.520 56.100 0.012 0.000 0.995 91 R CB -0.280 30.020 30.300 0.000 0.000 0.989 91 R HN 0.354 nan 8.270 nan 0.000 0.455 92 R N 1.959 122.472 120.500 0.022 0.000 2.604 92 R HA 0.128 4.468 4.340 -0.000 0.000 0.270 92 R C 0.378 176.692 176.300 0.023 0.000 1.052 92 R CA -0.655 55.458 56.100 0.021 0.000 0.902 92 R CB 1.318 31.632 30.300 0.023 0.000 1.233 92 R HN 0.345 nan 8.270 nan 0.000 0.455 93 K N 0.508 120.919 120.400 0.020 0.000 2.127 93 K HA -0.173 4.146 4.320 -0.000 0.000 0.208 93 K C 0.210 176.822 176.600 0.020 0.000 1.047 93 K CA 2.215 58.513 56.287 0.018 0.000 0.927 93 K CB 0.082 32.591 32.500 0.016 0.000 0.716 93 K HN 0.548 nan 8.250 nan 0.000 0.450 94 D N -0.002 120.412 120.400 0.022 0.000 2.643 94 D HA 0.042 4.682 4.640 -0.000 0.000 0.244 94 D C -0.350 175.967 176.300 0.028 0.000 1.257 94 D CA -0.127 53.886 54.000 0.022 0.000 0.831 94 D CB 0.303 41.114 40.800 0.019 0.000 1.043 94 D HN -0.123 nan 8.370 nan 0.000 0.488 95 T N 0.733 115.308 114.554 0.034 0.000 2.913 95 T HA 0.357 4.707 4.350 -0.000 0.000 0.287 95 T C 0.947 175.672 174.700 0.042 0.000 1.008 95 T CA -0.582 61.546 62.100 0.046 0.000 1.067 95 T CB 1.650 70.554 68.868 0.060 0.000 0.996 95 T HN 0.241 nan 8.240 nan 0.000 0.513 96 S N 1.537 117.264 115.700 0.045 0.000 2.617 96 S HA 0.218 4.688 4.470 -0.000 0.000 0.255 96 S C 0.715 175.327 174.600 0.021 0.000 1.318 96 S CA -0.662 57.553 58.200 0.024 0.000 0.978 96 S CB 0.178 63.384 63.200 0.010 0.000 0.961 96 S HN 0.741 nan 8.310 nan 0.000 0.582 97 M N 1.156 120.751 119.600 -0.008 0.000 2.560 97 M HA 0.316 4.796 4.480 -0.000 0.000 0.297 97 M C -1.073 175.186 176.300 -0.068 0.000 1.201 97 M CA -0.227 55.063 55.300 -0.016 0.000 0.973 97 M CB -0.089 32.503 32.600 -0.014 0.000 1.401 97 M HN 0.515 nan 8.290 nan 0.000 0.497 98 V N 1.782 121.628 119.914 -0.114 0.000 2.686 98 V HA 0.162 4.282 4.120 -0.000 0.000 0.295 98 V C 0.426 176.270 176.094 -0.416 0.000 1.055 98 V CA -0.366 61.775 62.300 -0.265 0.000 1.050 98 V CB 0.854 32.480 31.823 -0.329 0.000 0.984 98 V HN 0.307 nan 8.190 nan 0.000 0.482 99 L N 3.876 124.798 121.223 -0.502 0.000 2.399 99 L HA 0.548 4.887 4.340 -0.000 0.000 0.266 99 L C -0.765 175.506 176.870 -0.999 0.000 1.114 99 L CA -0.118 54.323 54.840 -0.665 0.000 0.804 99 L CB 0.856 42.435 42.059 -0.801 0.000 1.146 99 L HN 0.463 nan 8.230 nan 0.000 0.451 100 F N 0.909 120.397 119.950 -0.771 0.000 2.529 100 F HA 0.506 5.033 4.527 -0.000 0.000 0.320 100 F C -0.326 174.817 175.800 -1.095 0.000 1.118 100 F CA -0.413 57.139 58.000 -0.746 0.000 0.915 100 F CB 1.591 40.177 39.000 -0.690 0.000 1.161 100 F HN 0.100 nan 8.300 nan 0.000 0.445 101 F N 1.841 121.377 119.950 -0.690 0.000 2.507 101 F HA 0.737 5.264 4.527 -0.000 0.000 0.327 101 F C -0.383 174.968 175.800 -0.748 0.000 1.068 101 F CA -1.262 56.196 58.000 -0.903 0.000 0.965 101 F CB 1.724 39.716 39.000 -1.681 0.000 1.192 101 F HN -0.030 nan 8.300 nan 0.000 0.476 102 V N 1.433 121.239 119.914 -0.180 0.000 2.407 102 V HA 0.136 4.256 4.120 -0.000 0.000 0.291 102 V C -0.422 175.796 176.094 0.205 0.000 1.018 102 V CA -1.076 61.242 62.300 0.029 0.000 0.842 102 V CB 1.451 33.330 31.823 0.094 0.000 0.996 102 V HN 0.972 nan 8.190 nan 0.000 0.426 103 c N 7.021 125.844 118.600 0.372 0.000 2.669 103 c HA 0.107 4.677 4.570 -0.000 0.000 0.380 103 c C 1.960 176.181 174.090 0.219 0.000 1.145 103 c CA -0.474 56.081 56.329 0.376 0.000 1.349 103 c CB -1.864 40.874 42.510 0.381 0.000 1.941 103 c HN 0.832 nan 8.230 nan 0.000 0.559 104 L N 4.308 125.640 121.223 0.181 0.000 2.683 104 L HA -0.108 4.232 4.340 -0.000 0.000 0.236 104 L C 2.215 179.149 176.870 0.107 0.000 1.179 104 L CA 1.455 56.372 54.840 0.128 0.000 0.822 104 L CB -1.166 40.960 42.059 0.111 0.000 0.952 104 L HN 0.776 nan 8.230 nan 0.000 0.455 105 S N -1.861 113.909 115.700 0.116 0.000 2.502 105 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 105 S C 1.350 175.999 174.600 0.081 0.000 1.061 105 S CA 0.634 58.885 58.200 0.086 0.000 0.935 105 S CB 0.339 63.583 63.200 0.073 0.000 0.809 105 S HN 0.746 nan 8.310 nan 0.000 0.510 106 c N -0.276 118.387 118.600 0.106 0.000 3.626 106 c HA 0.626 5.196 4.570 -0.000 0.000 0.276 106 c C 0.858 175.031 174.090 0.138 0.000 1.694 106 c CA -0.396 55.992 56.329 0.099 0.000 1.785 106 c CB -0.601 41.952 42.510 0.071 0.000 3.152 106 c HN 0.237 nan 8.230 nan 0.000 0.571 107 S N 0.391 116.184 115.700 0.155 0.000 3.270 107 S HA -0.274 4.195 4.470 -0.000 0.000 0.293 107 S C 0.135 174.846 174.600 0.186 0.000 1.278 107 S CA 1.375 59.664 58.200 0.147 0.000 1.038 107 S CB -2.126 61.134 63.200 0.099 0.000 1.218 107 S HN 1.048 nan 8.310 nan 0.000 0.659 108 H N 0.650 119.808 119.070 0.146 0.000 2.929 108 H HA 0.422 4.978 4.556 -0.000 0.000 0.317 108 H C -0.124 175.374 175.328 0.283 0.000 1.031 108 H CA 0.347 56.502 56.048 0.177 0.000 1.466 108 H CB 0.170 30.017 29.762 0.142 0.000 1.482 108 H HN 0.229 nan 8.280 nan 0.000 0.561 109 I N 8.075 128.479 120.570 -0.277 0.000 2.312 109 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 109 I C -0.582 175.417 176.117 -0.197 0.000 1.008 109 I CA -0.222 60.983 61.300 -0.158 0.000 1.226 109 I CB 0.039 38.004 38.000 -0.057 0.000 1.371 109 I HN 0.456 nan 8.210 nan 0.000 0.468 110 F N 2.413 122.284 119.950 -0.131 0.000 2.598 110 F HA 0.891 5.418 4.527 -0.000 0.000 0.327 110 F C -0.070 175.833 175.800 0.172 0.000 1.057 110 F CA -0.864 57.129 58.000 -0.011 0.000 0.957 110 F CB 1.627 40.635 39.000 0.013 0.000 1.278 110 F HN 0.244 nan 8.300 nan 0.000 0.484 111 T N -0.414 114.290 114.554 0.250 0.000 2.907 111 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 111 T C 0.532 175.301 174.700 0.115 0.000 1.043 111 T CA -0.120 62.008 62.100 0.047 0.000 1.003 111 T CB 1.516 70.328 68.868 -0.094 0.000 1.084 111 T HN 0.875 nan 8.240 nan 0.000 0.483 112 S N 1.745 117.475 115.700 0.051 0.000 2.603 112 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 112 S C 0.489 175.070 174.600 -0.031 0.000 0.967 112 S CA -0.242 58.003 58.200 0.074 0.000 0.920 112 S CB -0.123 63.119 63.200 0.070 0.000 0.773 112 S HN 0.698 nan 8.310 nan 0.000 0.529 113 D N 1.948 122.304 120.400 -0.074 0.000 2.425 113 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 113 D C 0.354 176.639 176.300 -0.025 0.000 1.147 113 D CA 0.310 54.270 54.000 -0.067 0.000 0.879 113 D CB 0.921 41.671 40.800 -0.083 0.000 1.179 113 D HN 0.364 nan 8.370 nan 0.000 0.456 114 Q N 2.148 121.934 119.800 -0.023 0.000 2.171 114 Q HA 0.134 4.474 4.340 -0.000 0.000 0.218 114 Q C 1.030 177.025 176.000 -0.008 0.000 0.822 114 Q CA -0.105 55.691 55.803 -0.012 0.000 0.987 114 Q CB 1.049 29.779 28.738 -0.015 0.000 1.144 114 Q HN 0.339 nan 8.270 nan 0.000 0.494 115 K N -0.229 120.166 120.400 -0.008 0.000 2.325 115 K HA 0.137 4.457 4.320 -0.000 0.000 0.203 115 K C 0.039 176.642 176.600 0.006 0.000 1.128 115 K CA 0.156 56.442 56.287 -0.001 0.000 0.931 115 K CB 0.688 33.187 32.500 -0.003 0.000 1.125 115 K HN 0.100 nan 8.250 nan 0.000 0.487 116 N N 2.294 120.998 118.700 0.007 0.000 2.518 116 N HA 0.090 4.830 4.740 -0.000 0.000 0.283 116 N C -0.621 174.905 175.510 0.027 0.000 1.119 116 N CA 0.083 53.145 53.050 0.019 0.000 0.983 116 N CB 1.037 39.539 38.487 0.026 0.000 1.139 116 N HN -0.020 nan 8.380 nan 0.000 0.465 117 K N 1.487 121.906 120.400 0.031 0.000 2.319 117 K HA 0.230 4.550 4.320 -0.000 0.000 0.265 117 K C 0.004 176.635 176.600 0.053 0.000 1.000 117 K CA -0.035 56.275 56.287 0.038 0.000 0.943 117 K CB 0.688 33.208 32.500 0.033 0.000 0.950 117 K HN 0.226 nan 8.250 nan 0.000 0.485 118 R N 1.247 121.784 120.500 0.062 0.000 2.512 118 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 118 R C -0.870 175.477 176.300 0.078 0.000 1.097 118 R CA -0.376 55.773 56.100 0.082 0.000 0.940 118 R CB 1.907 32.272 30.300 0.108 0.000 1.198 118 R HN 0.653 nan 8.270 nan 0.000 0.429 119 T N 1.900 116.495 114.554 0.068 0.000 3.296 119 T HA 0.107 4.457 4.350 -0.000 0.000 0.285 119 T C -0.054 174.677 174.700 0.051 0.000 1.014 119 T CA -0.456 61.679 62.100 0.059 0.000 0.920 119 T CB 0.299 69.194 68.868 0.046 0.000 1.143 119 T HN 0.365 nan 8.240 nan 0.000 0.522 120 Q N 0.000 119.836 119.800 0.059 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 120 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481