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 3k1f_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 0.000 174.664 174.700 -0.059 0.000 1.109 2 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 T N 5.862 120.347 114.554 -0.115 0.000 3.414 3 T HA 0.361 4.711 4.350 -0.000 0.000 0.304 3 T C 0.467 175.019 174.700 -0.248 0.000 1.241 3 T CA -0.460 61.505 62.100 -0.225 0.000 1.076 3 T CB -1.230 67.543 68.868 -0.157 0.000 1.134 3 T HN 0.568 nan 8.240 nan 0.000 0.759 4 F N 2.346 122.148 119.950 -0.247 0.000 2.572 4 F HA 0.396 4.923 4.527 -0.000 0.000 0.370 4 F C 0.835 176.360 175.800 -0.458 0.000 1.103 4 F CA -1.507 56.252 58.000 -0.402 0.000 1.286 4 F CB 0.499 39.193 39.000 -0.509 0.000 1.105 4 F HN 0.306 nan 8.300 nan 0.000 0.583 5 R N 2.356 122.725 120.500 -0.219 0.000 2.531 5 R HA 0.705 5.045 4.340 -0.000 0.000 0.260 5 R C -1.497 174.601 176.300 -0.336 0.000 1.144 5 R CA -0.648 55.355 56.100 -0.161 0.000 1.171 5 R CB 0.472 30.777 30.300 0.008 0.000 1.199 5 R HN 0.620 nan 8.270 nan 0.000 0.594 6 F N -1.456 118.543 119.950 0.081 0.000 2.631 6 F HA 0.347 4.874 4.527 -0.000 0.000 0.328 6 F C 0.355 176.239 175.800 0.139 0.000 1.067 6 F CA -1.074 56.981 58.000 0.091 0.000 0.969 6 F CB 1.047 40.085 39.000 0.063 0.000 1.332 6 F HN 0.606 nan 8.300 nan 0.000 0.490 7 C N 2.293 121.808 119.300 0.358 0.000 2.641 7 C HA 0.132 4.592 4.460 -0.000 0.000 0.412 7 C C 1.998 177.030 174.990 0.069 0.000 1.312 7 C CA -0.182 59.020 59.018 0.307 0.000 1.838 7 C CB -0.092 27.813 27.740 0.275 0.000 2.682 7 C HN 0.990 nan 8.230 nan 0.000 0.627 8 R N 2.700 123.038 120.500 -0.269 0.000 2.090 8 R HA 0.061 4.401 4.340 -0.000 0.000 0.219 8 R C 1.401 177.572 176.300 -0.215 0.000 1.100 8 R CA 1.271 57.206 56.100 -0.276 0.000 0.991 8 R CB -0.371 29.687 30.300 -0.404 0.000 0.893 8 R HN 0.769 nan 8.270 nan 0.000 0.443 9 D N 1.841 122.078 120.400 -0.271 0.000 2.087 9 D HA -0.120 4.520 4.640 -0.000 0.000 0.203 9 D C 1.797 178.067 176.300 -0.051 0.000 0.976 9 D CA 1.875 55.795 54.000 -0.133 0.000 0.865 9 D CB -0.295 40.442 40.800 -0.106 0.000 1.005 9 D HN 0.478 nan 8.370 nan 0.000 0.449 10 C N 0.411 119.707 119.300 -0.006 0.000 2.613 10 C HA 0.260 4.720 4.460 -0.000 0.000 0.273 10 C C 0.667 175.681 174.990 0.039 0.000 1.304 10 C CA -0.950 58.083 59.018 0.025 0.000 1.702 10 C CB -1.676 26.093 27.740 0.048 0.000 1.792 10 C HN 0.331 nan 8.230 nan 0.000 0.588 11 N N 2.455 121.179 118.700 0.039 0.000 2.642 11 N HA -0.211 4.529 4.740 -0.000 0.000 0.269 11 N C -0.979 174.582 175.510 0.086 0.000 1.073 11 N CA 0.917 53.998 53.050 0.050 0.000 0.748 11 N CB -1.712 36.769 38.487 -0.010 0.000 0.894 11 N HN 0.901 nan 8.380 nan 0.000 0.548 12 N N 0.317 119.132 118.700 0.192 0.000 2.455 12 N HA 0.384 5.124 4.740 -0.000 0.000 0.278 12 N C -0.376 175.367 175.510 0.388 0.000 1.291 12 N CA -0.929 52.271 53.050 0.251 0.000 0.780 12 N CB 0.654 39.265 38.487 0.206 0.000 1.520 12 N HN 0.083 nan 8.380 nan 0.000 0.486 13 M N 1.652 121.467 119.600 0.358 0.000 2.248 13 M HA 0.039 4.519 4.480 -0.000 0.000 0.343 13 M C -0.922 175.135 176.300 -0.406 0.000 1.243 13 M CA 0.523 55.816 55.300 -0.012 0.000 1.025 13 M CB -0.022 32.466 32.600 -0.187 0.000 1.759 13 M HN 0.385 nan 8.290 nan 0.000 0.452 14 L N 6.021 126.946 121.223 -0.497 0.000 2.260 14 L HA 0.263 4.603 4.340 -0.000 0.000 0.289 14 L C -1.136 175.447 176.870 -0.478 0.000 1.057 14 L CA -0.420 54.214 54.840 -0.344 0.000 0.811 14 L CB 0.259 42.229 42.059 -0.149 0.000 1.184 14 L HN 0.522 nan 8.230 nan 0.000 0.429 15 Y N 4.029 124.341 120.300 0.020 0.000 2.342 15 Y HA 0.402 4.952 4.550 -0.000 0.000 0.334 15 Y C -2.050 173.916 175.900 0.110 0.000 1.067 15 Y CA -2.737 55.380 58.100 0.029 0.000 1.128 15 Y CB 0.931 39.394 38.460 0.005 0.000 1.200 15 Y HN 0.429 nan 8.280 nan 0.000 0.464 16 P HA 0.324 nan 4.420 nan 0.000 0.277 16 P C -0.788 176.540 177.300 0.046 0.000 1.240 16 P CA -0.565 62.643 63.100 0.181 0.000 0.798 16 P CB 0.895 32.727 31.700 0.220 0.000 0.979 17 R N 1.379 121.842 120.500 -0.062 0.000 2.522 17 R HA 0.262 4.602 4.340 -0.000 0.000 0.283 17 R C -0.642 175.586 176.300 -0.119 0.000 1.074 17 R CA -0.558 55.501 56.100 -0.069 0.000 0.925 17 R CB 2.057 32.323 30.300 -0.057 0.000 1.205 17 R HN 0.546 nan 8.270 nan 0.000 0.436 18 E N 2.383 122.530 120.200 -0.087 0.000 2.089 18 E HA 0.029 4.378 4.350 -0.000 0.000 0.284 18 E C -0.933 175.621 176.600 -0.077 0.000 1.023 18 E CA -0.297 56.048 56.400 -0.092 0.000 0.819 18 E CB 0.824 30.485 29.700 -0.065 0.000 1.076 18 E HN 0.439 nan 8.360 nan 0.000 0.396 19 D N 4.533 124.880 120.400 -0.088 0.000 2.367 19 D HA 0.003 4.643 4.640 -0.000 0.000 0.255 19 D C 0.707 176.975 176.300 -0.052 0.000 1.300 19 D CA 0.008 53.967 54.000 -0.068 0.000 0.959 19 D CB 0.568 41.325 40.800 -0.073 0.000 1.064 19 D HN 0.296 nan 8.370 nan 0.000 0.509 20 K N 2.395 122.770 120.400 -0.042 0.000 2.074 20 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 20 K C 1.668 178.251 176.600 -0.029 0.000 1.048 20 K CA 1.166 57.434 56.287 -0.033 0.000 0.926 20 K CB -0.048 32.435 32.500 -0.027 0.000 0.713 20 K HN 0.529 nan 8.250 nan 0.000 0.444 21 E N 0.944 121.128 120.200 -0.028 0.000 2.028 21 E HA -0.243 4.107 4.350 -0.000 0.000 0.217 21 E C 1.120 177.706 176.600 -0.023 0.000 1.039 21 E CA 1.677 58.063 56.400 -0.024 0.000 0.882 21 E CB -0.072 29.613 29.700 -0.023 0.000 0.794 21 E HN 0.354 nan 8.360 nan 0.000 0.488 22 N N 0.733 119.416 118.700 -0.027 0.000 2.336 22 N HA -0.007 4.733 4.740 -0.000 0.000 0.189 22 N C -0.558 174.935 175.510 -0.029 0.000 1.113 22 N CA 0.109 53.143 53.050 -0.026 0.000 0.858 22 N CB 0.128 38.599 38.487 -0.026 0.000 0.970 22 N HN 0.260 nan 8.380 nan 0.000 0.471 23 N N 1.609 120.289 118.700 -0.034 0.000 2.648 23 N HA -0.169 4.571 4.740 -0.000 0.000 0.265 23 N C -0.774 174.709 175.510 -0.044 0.000 1.100 23 N CA 0.696 53.724 53.050 -0.036 0.000 0.715 23 N CB -0.731 37.739 38.487 -0.027 0.000 0.881 23 N HN 0.588 nan 8.380 nan 0.000 0.548 24 R N -1.105 119.359 120.500 -0.061 0.000 2.771 24 R HA 0.700 5.040 4.340 -0.000 0.000 0.274 24 R C -1.040 175.186 176.300 -0.123 0.000 0.987 24 R CA -1.074 54.978 56.100 -0.079 0.000 0.908 24 R CB 1.275 31.532 30.300 -0.071 0.000 1.213 24 R HN 0.033 nan 8.270 nan 0.000 0.468 25 L N 2.040 123.159 121.223 -0.172 0.000 2.325 25 L HA 0.546 4.886 4.340 -0.000 0.000 0.279 25 L C -1.458 175.147 176.870 -0.443 0.000 1.054 25 L CA -0.636 54.025 54.840 -0.298 0.000 0.804 25 L CB 1.460 43.323 42.059 -0.326 0.000 1.200 25 L HN 0.678 nan 8.230 nan 0.000 0.436 26 L N 5.242 126.162 121.223 -0.505 0.000 2.439 26 L HA 0.458 4.797 4.340 -0.000 0.000 0.270 26 L C -1.117 175.453 176.870 -0.499 0.000 0.972 26 L CA 0.005 54.555 54.840 -0.482 0.000 0.836 26 L CB 1.601 43.511 42.059 -0.249 0.000 1.255 26 L HN 0.380 nan 8.230 nan 0.000 0.404 27 F N 1.786 121.682 119.950 -0.091 0.000 2.420 27 F HA 0.477 5.004 4.527 -0.000 0.000 0.352 27 F C 0.692 176.408 175.800 -0.139 0.000 1.108 27 F CA -0.465 57.476 58.000 -0.098 0.000 1.162 27 F CB 0.824 39.761 39.000 -0.105 0.000 1.118 27 F HN 0.475 nan 8.300 nan 0.000 0.510 28 E N 1.830 122.075 120.200 0.075 0.000 2.312 28 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 28 E C -1.661 175.018 176.600 0.131 0.000 0.894 28 E CA -1.161 55.246 56.400 0.011 0.000 0.773 28 E CB 1.796 31.493 29.700 -0.006 0.000 1.241 28 E HN 0.596 nan 8.360 nan 0.000 0.432 29 C N 2.774 122.166 119.300 0.154 0.000 2.347 29 C HA 0.393 4.853 4.460 -0.000 0.000 0.353 29 C C 0.978 176.098 174.990 0.216 0.000 1.273 29 C CA -0.467 58.701 59.018 0.251 0.000 1.861 29 C CB -0.572 27.353 27.740 0.308 0.000 2.420 29 C HN 0.898 nan 8.230 nan 0.000 0.542 30 R N 2.438 123.087 120.500 0.248 0.000 2.310 30 R HA 0.037 4.377 4.340 -0.000 0.000 0.202 30 R C 1.515 177.871 176.300 0.095 0.000 0.933 30 R CA 0.659 56.833 56.100 0.124 0.000 1.054 30 R CB 0.124 30.430 30.300 0.011 0.000 0.985 30 R HN 0.799 nan 8.270 nan 0.000 0.489 31 T N -0.584 114.050 114.554 0.132 0.000 3.067 31 T HA 0.001 4.351 4.350 -0.000 0.000 0.257 31 T C 1.200 175.953 174.700 0.088 0.000 1.105 31 T CA 0.547 62.707 62.100 0.101 0.000 1.104 31 T CB -0.118 68.819 68.868 0.116 0.000 0.925 31 T HN 0.423 nan 8.240 nan 0.000 0.498 32 C N -0.849 118.516 119.300 0.109 0.000 3.418 32 C HA 0.729 5.189 4.460 -0.000 0.000 0.354 32 C C 1.201 176.254 174.990 0.105 0.000 3.807 32 C CA -0.584 58.495 59.018 0.102 0.000 1.406 32 C CB 1.120 28.928 27.740 0.113 0.000 4.287 32 C HN 0.040 nan 8.230 nan 0.000 0.497 33 S N -0.785 114.985 115.700 0.116 0.000 2.559 33 S HA 0.207 4.677 4.470 -0.000 0.000 0.226 33 S C -0.240 174.444 174.600 0.140 0.000 1.000 33 S CA -0.057 58.203 58.200 0.101 0.000 0.948 33 S CB -0.409 62.837 63.200 0.076 0.000 0.870 33 S HN 0.654 nan 8.310 nan 0.000 0.497 34 Y N 3.595 123.925 120.300 0.049 0.000 2.544 34 Y HA 0.339 4.889 4.550 -0.000 0.000 0.330 34 Y C -0.508 175.427 175.900 0.058 0.000 1.136 34 Y CA -0.451 57.680 58.100 0.052 0.000 1.417 34 Y CB 0.228 38.724 38.460 0.060 0.000 1.229 34 Y HN -0.069 nan 8.280 nan 0.000 0.532 35 V N 6.272 125.923 119.914 -0.438 0.000 2.656 35 V HA 0.499 4.619 4.120 -0.000 0.000 0.307 35 V C -0.968 174.757 176.094 -0.616 0.000 1.051 35 V CA -1.101 60.929 62.300 -0.450 0.000 0.893 35 V CB 1.705 33.421 31.823 -0.180 0.000 0.999 35 V HN 0.762 nan 8.190 nan 0.000 0.426 36 E N 2.013 121.928 120.200 -0.475 0.000 2.314 36 E HA 0.529 4.878 4.350 -0.000 0.000 0.272 36 E C -0.640 175.898 176.600 -0.103 0.000 0.884 36 E CA -0.953 55.298 56.400 -0.248 0.000 0.753 36 E CB 2.074 31.671 29.700 -0.172 0.000 1.213 36 E HN 0.829 nan 8.360 nan 0.000 0.432 37 E N 1.947 122.114 120.200 -0.056 0.000 2.436 37 E HA 0.200 4.550 4.350 -0.000 0.000 0.262 37 E C -0.361 176.238 176.600 -0.002 0.000 1.063 37 E CA -0.389 55.975 56.400 -0.059 0.000 0.944 37 E CB 0.477 30.160 29.700 -0.028 0.000 0.950 37 E HN 0.573 nan 8.360 nan 0.000 0.444 38 A N 2.947 125.713 122.820 -0.090 0.000 2.484 38 A HA 0.255 4.575 4.320 -0.000 0.000 0.268 38 A C 1.241 178.916 177.584 0.152 0.000 1.114 38 A CA 0.187 52.254 52.037 0.051 0.000 0.780 38 A CB 0.148 19.079 19.000 -0.115 0.000 1.061 38 A HN 0.804 nan 8.150 nan 0.000 0.505 39 G N 1.217 110.163 108.800 0.244 0.000 2.443 39 G HA2 0.217 4.177 3.960 -0.000 0.000 0.219 39 G HA3 0.217 4.177 3.960 -0.000 0.000 0.219 39 G C 0.675 175.639 174.900 0.107 0.000 1.131 39 G CA 1.203 46.384 45.100 0.135 0.000 0.775 39 G HN 1.135 nan 8.290 nan 0.000 0.547 40 S N -1.332 114.457 115.700 0.147 0.000 2.543 40 S HA 0.493 4.963 4.470 -0.000 0.000 0.274 40 S C -2.515 172.173 174.600 0.147 0.000 1.149 40 S CA -0.796 57.469 58.200 0.108 0.000 0.866 40 S CB 1.798 65.042 63.200 0.074 0.000 1.111 40 S HN -0.100 nan 8.310 nan 0.000 0.457 41 P HA 0.128 nan 4.420 nan 0.000 0.239 41 P C 0.102 177.477 177.300 0.125 0.000 1.184 41 P CA 0.051 63.211 63.100 0.101 0.000 0.760 41 P CB -0.071 31.662 31.700 0.055 0.000 0.884 42 L N 0.227 121.519 121.223 0.114 0.000 2.485 42 L HA 0.023 4.363 4.340 -0.000 0.000 0.279 42 L C 1.097 178.033 176.870 0.109 0.000 1.124 42 L CA 0.443 55.341 54.840 0.096 0.000 0.888 42 L CB 0.111 42.205 42.059 0.058 0.000 1.217 42 L HN -0.238 nan 8.230 nan 0.000 0.464 43 V N 5.505 125.498 119.914 0.132 0.000 2.492 43 V HA 0.041 4.161 4.120 -0.000 0.000 0.241 43 V C 0.029 176.200 176.094 0.127 0.000 1.041 43 V CA 0.469 62.845 62.300 0.126 0.000 1.057 43 V CB -0.380 31.540 31.823 0.162 0.000 0.711 43 V HN 0.739 nan 8.190 nan 0.000 0.468 44 Y N 0.683 120.986 120.300 0.004 0.000 2.462 44 Y HA 0.700 5.250 4.550 -0.000 0.000 0.346 44 Y C -0.297 175.609 175.900 0.010 0.000 0.976 44 Y CA -1.219 56.876 58.100 -0.009 0.000 1.044 44 Y CB 1.385 39.823 38.460 -0.036 0.000 1.230 44 Y HN 0.013 nan 8.280 nan 0.000 0.455 45 R N 3.942 124.104 120.500 -0.563 0.000 2.574 45 R HA 0.252 4.592 4.340 -0.000 0.000 0.288 45 R C -0.800 175.143 176.300 -0.594 0.000 1.004 45 R CA -0.431 55.434 56.100 -0.390 0.000 0.895 45 R CB 0.958 31.167 30.300 -0.151 0.000 1.191 45 R HN 0.916 nan 8.270 nan 0.000 0.444 46 H N 2.213 121.054 119.070 -0.381 0.000 2.334 46 H HA 0.155 4.711 4.556 -0.000 0.000 0.315 46 H C -0.475 174.799 175.328 -0.090 0.000 1.056 46 H CA 1.338 57.266 56.048 -0.202 0.000 1.418 46 H CB 0.417 30.217 29.762 0.063 0.000 1.464 46 H HN 0.769 nan 8.280 nan 0.000 0.587 47 E N 0.376 120.605 120.200 0.048 0.000 2.393 47 E HA -0.185 4.165 4.350 -0.000 0.000 0.169 47 E C 0.491 177.041 176.600 -0.083 0.000 1.591 47 E CA 0.054 56.443 56.400 -0.019 0.000 0.661 47 E CB -0.932 28.760 29.700 -0.013 0.000 1.097 47 E HN 0.334 nan 8.360 nan 0.000 0.356 48 L N 1.675 122.798 121.223 -0.165 0.000 2.046 48 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 48 L C 1.501 178.315 176.870 -0.093 0.000 1.077 48 L CA 1.475 56.193 54.840 -0.204 0.000 0.747 48 L CB -0.165 41.760 42.059 -0.222 0.000 0.896 48 L HN 0.415 nan 8.230 nan 0.000 0.432 49 I N 0.362 120.898 120.570 -0.057 0.000 2.308 49 I HA 0.073 4.243 4.170 -0.000 0.000 0.293 49 I C -0.226 175.881 176.117 -0.016 0.000 1.078 49 I CA -0.112 61.172 61.300 -0.028 0.000 1.292 49 I CB 0.396 38.386 38.000 -0.016 0.000 1.423 49 I HN 0.017 nan 8.210 nan 0.000 0.493 50 T N 3.987 118.535 114.554 -0.010 0.000 2.728 50 T HA 0.142 4.492 4.350 -0.000 0.000 0.296 50 T C 0.710 175.418 174.700 0.014 0.000 0.940 50 T CA -0.483 61.617 62.100 0.001 0.000 1.013 50 T CB 1.201 70.069 68.868 0.001 0.000 0.912 50 T HN 0.528 nan 8.240 nan 0.000 0.484 51 N N 2.456 121.166 118.700 0.016 0.000 2.348 51 N HA 0.114 4.854 4.740 -0.000 0.000 0.183 51 N C 0.373 175.901 175.510 0.030 0.000 1.094 51 N CA -0.201 52.865 53.050 0.028 0.000 0.885 51 N CB 0.137 38.637 38.487 0.021 0.000 1.065 51 N HN 0.781 nan 8.380 nan 0.000 0.472 52 I N -1.547 119.033 120.570 0.017 0.000 2.363 52 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 52 I C 0.759 176.889 176.117 0.021 0.000 1.075 52 I CA -0.120 61.187 61.300 0.012 0.000 1.333 52 I CB 0.802 38.801 38.000 -0.002 0.000 1.415 52 I HN 0.122 nan 8.210 nan 0.000 0.502 53 G N 3.474 112.294 108.800 0.033 0.000 2.559 53 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.202 53 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.202 53 G C 0.517 175.474 174.900 0.095 0.000 0.992 53 G CA -0.073 45.055 45.100 0.047 0.000 0.764 53 G HN 0.646 nan 8.290 nan 0.000 0.525 54 E N 0.668 120.943 120.200 0.126 0.000 2.001 54 E HA -0.024 4.325 4.350 -0.000 0.000 0.193 54 E C 1.641 178.455 176.600 0.357 0.000 0.994 54 E CA 1.485 58.046 56.400 0.268 0.000 0.815 54 E CB -0.176 29.686 29.700 0.270 0.000 0.770 54 E HN 0.489 nan 8.360 nan 0.000 0.453 55 T N -0.190 114.401 114.554 0.062 0.000 3.842 55 T HA 0.540 4.890 4.350 -0.000 0.000 0.267 55 T C -0.281 174.488 174.700 0.115 0.000 1.173 55 T CA -0.441 61.657 62.100 -0.005 0.000 1.142 55 T CB 0.338 69.025 68.868 -0.302 0.000 1.191 55 T HN 0.197 nan 8.240 nan 0.000 0.895 56 A N 1.312 124.254 122.820 0.204 0.000 2.437 56 A HA 0.940 5.260 4.320 -0.000 0.000 0.288 56 A C 1.045 178.621 177.584 -0.013 0.000 1.201 56 A CA -0.555 51.530 52.037 0.080 0.000 0.795 56 A CB 0.551 19.580 19.000 0.049 0.000 1.359 56 A HN 1.711 nan 8.150 nan 0.000 0.435 57 G N -1.283 107.474 108.800 -0.072 0.000 2.246 57 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.273 57 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.273 57 G C -0.131 174.675 174.900 -0.156 0.000 1.055 57 G CA 0.302 45.310 45.100 -0.154 0.000 0.851 57 G HN 1.518 nan 8.290 nan 0.000 0.500 58 V N -0.009 119.877 119.914 -0.046 0.000 2.357 58 V HA 0.678 4.797 4.120 -0.000 0.000 0.284 58 V C 0.554 176.650 176.094 0.002 0.000 1.018 58 V CA -0.797 61.508 62.300 0.008 0.000 0.841 58 V CB 1.625 33.509 31.823 0.101 0.000 0.991 58 V HN 0.284 nan 8.190 nan 0.000 0.437 59 V N 3.601 123.514 119.914 -0.002 0.000 3.166 59 V HA 0.339 4.459 4.120 -0.000 0.000 0.317 59 V C 0.929 177.032 176.094 0.015 0.000 1.136 59 V CA -0.550 61.749 62.300 -0.002 0.000 1.035 59 V CB 2.079 33.892 31.823 -0.016 0.000 1.110 59 V HN 0.799 nan 8.190 nan 0.000 0.450 60 Q N 0.417 120.225 119.800 0.014 0.000 2.297 60 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 60 Q C 1.101 177.113 176.000 0.020 0.000 0.962 60 Q CA 1.798 57.614 55.803 0.022 0.000 0.879 60 Q CB -0.165 28.583 28.738 0.017 0.000 0.947 60 Q HN 0.855 nan 8.270 nan 0.000 0.462 61 D N -0.330 120.076 120.400 0.009 0.000 2.363 61 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 61 D C 1.299 177.601 176.300 0.003 0.000 0.994 61 D CA 0.259 54.261 54.000 0.003 0.000 0.890 61 D CB -0.029 40.767 40.800 -0.007 0.000 0.906 61 D HN 0.325 nan 8.370 nan 0.000 0.530 62 I N 0.605 121.181 120.570 0.011 0.000 2.300 62 I HA -0.258 3.912 4.170 -0.000 0.000 0.252 62 I C 2.125 178.254 176.117 0.020 0.000 1.119 62 I CA 1.374 62.683 61.300 0.015 0.000 1.384 62 I CB 0.033 38.062 38.000 0.048 0.000 1.062 62 I HN 0.127 nan 8.210 nan 0.000 0.426 63 G N -0.638 108.180 108.800 0.030 0.000 2.448 63 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 63 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 63 G C 1.700 176.606 174.900 0.011 0.000 1.135 63 G CA 0.753 45.870 45.100 0.028 0.000 0.784 63 G HN 0.555 nan 8.290 nan 0.000 0.543 64 S N 0.018 115.721 115.700 0.004 0.000 2.402 64 S HA -0.063 4.407 4.470 -0.000 0.000 0.229 64 S C 0.894 175.486 174.600 -0.013 0.000 1.021 64 S CA 0.505 58.703 58.200 -0.003 0.000 0.974 64 S CB -0.118 63.079 63.200 -0.004 0.000 0.800 64 S HN 0.190 nan 8.310 nan 0.000 0.484 65 D N 3.675 124.062 120.400 -0.021 0.000 2.382 65 D HA 0.190 4.830 4.640 -0.000 0.000 0.259 65 D C -1.304 174.974 176.300 -0.036 0.000 1.224 65 D CA -1.679 52.301 54.000 -0.033 0.000 0.894 65 D CB 1.594 42.367 40.800 -0.046 0.000 1.127 65 D HN 0.216 nan 8.370 nan 0.000 0.487 66 P HA -0.108 nan 4.420 nan 0.000 0.229 66 P C 1.288 178.558 177.300 -0.051 0.000 1.160 66 P CA 0.725 63.804 63.100 -0.035 0.000 0.777 66 P CB 0.066 31.751 31.700 -0.025 0.000 0.814 67 T N -0.169 114.351 114.554 -0.056 0.000 2.607 67 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 67 T C 1.136 175.775 174.700 -0.101 0.000 1.049 67 T CA 0.744 62.803 62.100 -0.068 0.000 1.162 67 T CB -1.583 67.246 68.868 -0.065 0.000 0.863 67 T HN -0.029 nan 8.240 nan 0.000 0.424 68 L N 3.740 124.890 121.223 -0.122 0.000 2.559 68 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 68 L C -1.949 174.752 176.870 -0.281 0.000 1.232 68 L CA -1.410 53.310 54.840 -0.199 0.000 0.885 68 L CB -0.369 41.594 42.059 -0.159 0.000 1.131 68 L HN 0.274 nan 8.230 nan 0.000 0.498 69 P HA 0.251 nan 4.420 nan 0.000 0.278 69 P C -1.011 175.961 177.300 -0.547 0.000 1.238 69 P CA -0.602 62.209 63.100 -0.481 0.000 0.794 69 P CB 0.845 32.272 31.700 -0.454 0.000 0.955 70 R N 1.140 121.564 120.500 -0.127 0.000 2.549 70 R HA 0.682 5.022 4.340 -0.000 0.000 0.267 70 R C 0.490 176.979 176.300 0.314 0.000 1.045 70 R CA -0.493 55.654 56.100 0.079 0.000 1.115 70 R CB 0.744 31.086 30.300 0.069 0.000 1.121 70 R HN 0.711 nan 8.270 nan 0.000 0.543 71 S N -1.553 114.369 115.700 0.369 0.000 2.638 71 S HA 0.189 4.659 4.470 -0.000 0.000 0.274 71 S C -0.131 174.602 174.600 0.221 0.000 1.157 71 S CA -0.834 57.577 58.200 0.351 0.000 0.826 71 S CB 1.873 65.364 63.200 0.486 0.000 1.139 71 S HN 0.668 nan 8.310 nan 0.000 0.474 72 D N -0.271 120.219 120.400 0.149 0.000 2.370 72 D HA 0.085 4.725 4.640 -0.000 0.000 0.230 72 D C 0.141 176.486 176.300 0.076 0.000 1.143 72 D CA -0.422 53.637 54.000 0.098 0.000 0.834 72 D CB 0.041 40.881 40.800 0.067 0.000 0.944 72 D HN 0.320 nan 8.370 nan 0.000 0.504 73 R N 1.051 121.603 120.500 0.087 0.000 2.582 73 R HA 0.217 4.557 4.340 -0.000 0.000 0.271 73 R C 0.279 176.658 176.300 0.132 0.000 1.078 73 R CA -0.125 56.010 56.100 0.058 0.000 1.127 73 R CB 0.817 31.070 30.300 -0.077 0.000 1.038 73 R HN 0.343 nan 8.270 nan 0.000 0.500 74 E N 1.042 121.270 120.200 0.048 0.000 2.191 74 E HA 0.142 4.492 4.350 -0.000 0.000 0.263 74 E C -0.554 175.752 176.600 -0.490 0.000 0.881 74 E CA -0.804 55.573 56.400 -0.038 0.000 0.757 74 E CB 1.391 31.163 29.700 0.119 0.000 1.147 74 E HN 0.505 nan 8.360 nan 0.000 0.414 75 C N 4.770 123.680 119.300 -0.650 0.000 2.430 75 C HA -0.052 4.408 4.460 -0.000 0.000 0.393 75 C C -0.961 173.217 174.990 -1.355 0.000 1.414 75 C CA -0.668 57.694 59.018 -1.092 0.000 1.606 75 C CB 0.062 27.522 27.740 -0.466 0.000 2.562 75 C HN 0.729 nan 8.230 nan 0.000 0.593 76 P HA -0.052 nan 4.420 nan 0.000 0.221 76 P C 0.972 177.840 177.300 -0.719 0.000 1.150 76 P CA 1.577 64.109 63.100 -0.948 0.000 0.800 76 P CB 0.052 31.339 31.700 -0.688 0.000 0.787 77 K N -0.472 119.526 120.400 -0.670 0.000 2.079 77 K HA -0.018 4.302 4.320 -0.000 0.000 0.214 77 K C 2.241 178.727 176.600 -0.189 0.000 1.024 77 K CA 1.554 57.658 56.287 -0.305 0.000 0.948 77 K CB -1.060 31.346 32.500 -0.157 0.000 0.830 77 K HN 0.196 nan 8.250 nan 0.000 0.452 78 C N -0.191 119.014 119.300 -0.159 0.000 2.446 78 C HA 0.095 4.555 4.460 -0.000 0.000 0.279 78 C C 0.483 175.478 174.990 0.009 0.000 1.366 78 C CA -0.097 58.891 59.018 -0.049 0.000 1.763 78 C CB -1.082 26.644 27.740 -0.023 0.000 1.929 78 C HN 0.564 nan 8.230 nan 0.000 0.509 79 H N 1.071 120.060 119.070 -0.135 0.000 2.889 79 H HA -0.126 4.430 4.556 -0.000 0.000 0.324 79 H C -0.144 175.144 175.328 -0.067 0.000 1.274 79 H CA 0.976 56.945 56.048 -0.133 0.000 1.176 79 H CB -1.693 27.996 29.762 -0.122 0.000 1.479 79 H HN 0.650 nan 8.280 nan 0.000 0.438 80 S N 0.739 116.444 115.700 0.009 0.000 2.578 80 S HA 0.338 4.808 4.470 -0.000 0.000 0.283 80 S C 1.408 176.055 174.600 0.078 0.000 1.195 80 S CA -1.016 57.214 58.200 0.049 0.000 1.050 80 S CB 1.559 64.791 63.200 0.053 0.000 1.012 80 S HN 0.274 nan 8.310 nan 0.000 0.511 81 R N 1.351 121.902 120.500 0.085 0.000 2.449 81 R HA 0.176 4.516 4.340 -0.000 0.000 0.262 81 R C -0.416 175.959 176.300 0.125 0.000 1.006 81 R CA 0.088 56.250 56.100 0.104 0.000 1.104 81 R CB -0.463 29.884 30.300 0.079 0.000 1.206 81 R HN 0.632 nan 8.270 nan 0.000 0.538 82 E N 1.730 122.008 120.200 0.131 0.000 1.993 82 E HA 0.172 4.522 4.350 -0.000 0.000 0.271 82 E C -0.809 175.903 176.600 0.185 0.000 1.008 82 E CA -0.277 56.203 56.400 0.133 0.000 0.814 82 E CB 0.593 30.355 29.700 0.103 0.000 1.098 82 E HN 0.095 nan 8.360 nan 0.000 0.407 83 N N 1.243 120.069 118.700 0.210 0.000 2.269 83 N HA 0.280 5.020 4.740 -0.000 0.000 0.304 83 N C -1.117 174.503 175.510 0.184 0.000 1.072 83 N CA -0.524 52.689 53.050 0.272 0.000 0.802 83 N CB 2.474 41.221 38.487 0.433 0.000 1.348 83 N HN 0.118 nan 8.380 nan 0.000 0.484 84 V N 3.438 123.438 119.914 0.142 0.000 2.575 84 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 84 V C -1.057 175.042 176.094 0.009 0.000 1.087 84 V CA -0.636 61.679 62.300 0.026 0.000 1.193 84 V CB -1.118 30.731 31.823 0.044 0.000 1.426 84 V HN 0.619 nan 8.190 nan 0.000 0.623 85 F N 2.417 122.283 119.950 -0.140 0.000 2.485 85 F HA 0.746 5.273 4.527 -0.000 0.000 0.327 85 F C -0.552 175.123 175.800 -0.208 0.000 1.203 85 F CA -0.660 57.084 58.000 -0.426 0.000 1.295 85 F CB 0.229 38.563 39.000 -1.109 0.000 1.191 85 F HN 0.280 nan 8.300 nan 0.000 0.588 86 F N -1.180 118.733 119.950 -0.063 0.000 2.645 86 F HA 0.406 4.933 4.527 -0.000 0.000 0.310 86 F C -0.829 174.869 175.800 -0.169 0.000 1.102 86 F CA -1.481 56.455 58.000 -0.105 0.000 0.952 86 F CB 1.032 39.975 39.000 -0.095 0.000 1.326 86 F HN 0.826 nan 8.300 nan 0.000 0.456 87 Q N 1.324 121.166 119.800 0.069 0.000 2.394 87 Q HA 0.166 4.506 4.340 -0.000 0.000 0.248 87 Q C 0.223 176.157 176.000 -0.110 0.000 0.992 87 Q CA -0.191 55.551 55.803 -0.101 0.000 0.888 87 Q CB 1.267 29.983 28.738 -0.038 0.000 1.257 87 Q HN 0.948 nan 8.270 nan 0.000 0.462 88 S N 2.547 118.035 115.700 -0.354 0.000 3.712 88 S HA -0.127 4.343 4.470 -0.000 0.000 0.442 88 S C 1.101 175.722 174.600 0.036 0.000 1.086 88 S CA 0.061 58.085 58.200 -0.293 0.000 1.356 88 S CB 0.075 63.163 63.200 -0.186 0.000 0.876 88 S HN 0.658 nan 8.310 nan 0.000 0.547 89 Q N 2.686 122.634 119.800 0.246 0.000 2.234 89 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 89 Q C 1.031 177.087 176.000 0.094 0.000 0.980 89 Q CA 1.017 56.916 55.803 0.160 0.000 0.869 89 Q CB -0.057 28.761 28.738 0.133 0.000 0.912 89 Q HN 0.855 nan 8.270 nan 0.000 0.436 90 Q N 1.649 121.527 119.800 0.129 0.000 2.359 90 Q HA -0.015 4.325 4.340 -0.000 0.000 0.249 90 Q C -0.535 175.492 176.000 0.046 0.000 1.181 90 Q CA -0.157 55.695 55.803 0.081 0.000 0.897 90 Q CB 0.294 29.091 28.738 0.098 0.000 1.424 90 Q HN 0.008 nan 8.270 nan 0.000 0.478 91 R N 3.830 124.344 120.500 0.024 0.000 4.510 91 R HA 0.055 4.395 4.340 -0.000 0.000 0.170 91 R C -0.099 176.206 176.300 0.009 0.000 1.906 91 R CA 0.218 56.323 56.100 0.009 0.000 1.492 91 R CB -0.625 29.673 30.300 -0.002 0.000 1.383 91 R HN 0.438 nan 8.270 nan 0.000 0.823 92 R N 1.719 122.227 120.500 0.014 0.000 2.598 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.279 92 R C 1.501 177.805 176.300 0.007 0.000 0.984 92 R CA -0.625 55.482 56.100 0.012 0.000 0.999 92 R CB 1.053 31.363 30.300 0.018 0.000 1.114 92 R HN 0.142 nan 8.270 nan 0.000 0.493 93 K N 2.934 123.337 120.400 0.005 0.000 2.032 93 K HA -0.206 4.114 4.320 -0.000 0.000 0.209 93 K C 0.707 177.308 176.600 0.002 0.000 1.048 93 K CA 2.144 58.432 56.287 0.002 0.000 0.927 93 K CB -0.363 32.138 32.500 0.002 0.000 0.712 93 K HN 0.740 nan 8.250 nan 0.000 0.441 94 D N 1.665 122.068 120.400 0.004 0.000 2.120 94 D HA -0.112 4.528 4.640 -0.000 0.000 0.202 94 D C 0.350 176.653 176.300 0.005 0.000 0.972 94 D CA 0.927 54.930 54.000 0.005 0.000 0.837 94 D CB -1.265 39.539 40.800 0.007 0.000 0.989 94 D HN 0.364 nan 8.370 nan 0.000 0.469 95 T N 1.277 115.837 114.554 0.009 0.000 2.723 95 T HA 0.022 4.372 4.350 -0.000 0.000 0.260 95 T C 0.599 175.296 174.700 -0.005 0.000 1.019 95 T CA 0.027 62.133 62.100 0.010 0.000 1.155 95 T CB -0.153 68.725 68.868 0.017 0.000 1.024 95 T HN 0.277 nan 8.240 nan 0.000 0.491 96 S N 3.731 119.429 115.700 -0.004 0.000 2.564 96 S HA 0.307 4.777 4.470 -0.000 0.000 0.278 96 S C 0.535 175.108 174.600 -0.045 0.000 1.333 96 S CA -1.073 57.118 58.200 -0.016 0.000 1.048 96 S CB 0.233 63.430 63.200 -0.005 0.000 0.900 96 S HN 0.719 nan 8.310 nan 0.000 0.505 97 M N 3.355 122.924 119.600 -0.052 0.000 3.447 97 M HA 0.126 4.606 4.480 -0.000 0.000 0.217 97 M C -0.756 175.474 176.300 -0.116 0.000 1.597 97 M CA 0.020 55.270 55.300 -0.083 0.000 1.695 97 M CB -0.932 31.635 32.600 -0.056 0.000 1.196 97 M HN 0.435 nan 8.290 nan 0.000 0.538 98 V N 2.859 122.667 119.914 -0.176 0.000 2.509 98 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 98 V C 0.233 176.076 176.094 -0.418 0.000 1.047 98 V CA -0.663 61.515 62.300 -0.204 0.000 0.952 98 V CB 1.356 33.117 31.823 -0.103 0.000 0.988 98 V HN 0.511 nan 8.190 nan 0.000 0.469 99 L N 5.386 126.419 121.223 -0.316 0.000 2.264 99 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 99 L C -0.583 176.039 176.870 -0.413 0.000 1.044 99 L CA -0.039 54.503 54.840 -0.497 0.000 0.807 99 L CB 0.651 42.314 42.059 -0.661 0.000 1.192 99 L HN 0.509 nan 8.230 nan 0.000 0.425 100 F N 3.156 122.755 119.950 -0.585 0.000 2.390 100 F HA 0.352 4.879 4.527 -0.000 0.000 0.361 100 F C -0.005 175.357 175.800 -0.730 0.000 1.124 100 F CA -0.789 56.850 58.000 -0.601 0.000 1.149 100 F CB 0.561 39.096 39.000 -0.775 0.000 1.160 100 F HN 0.269 nan 8.300 nan 0.000 0.501 101 F N 2.736 122.427 119.950 -0.432 0.000 2.404 101 F HA 0.469 4.996 4.527 -0.000 0.000 0.345 101 F C 0.005 175.574 175.800 -0.385 0.000 1.110 101 F CA -0.893 56.764 58.000 -0.572 0.000 1.130 101 F CB 1.144 39.361 39.000 -1.306 0.000 1.129 101 F HN 0.020 nan 8.300 nan 0.000 0.500 102 V N 3.267 123.216 119.914 0.057 0.000 2.448 102 V HA 0.233 4.353 4.120 -0.000 0.000 0.295 102 V C -0.172 176.074 176.094 0.253 0.000 1.025 102 V CA -1.134 61.279 62.300 0.189 0.000 0.859 102 V CB 1.721 33.658 31.823 0.190 0.000 0.988 102 V HN 0.966 nan 8.190 nan 0.000 0.431 103 C N 5.077 124.567 119.300 0.316 0.000 2.676 103 C HA 0.366 4.826 4.460 -0.000 0.000 0.416 103 C C 1.141 176.236 174.990 0.175 0.000 1.299 103 C CA -0.017 59.160 59.018 0.265 0.000 2.048 103 C CB -0.268 27.614 27.740 0.238 0.000 2.713 103 C HN 0.925 nan 8.230 nan 0.000 0.624 104 L N 4.585 125.894 121.223 0.142 0.000 3.094 104 L HA 0.250 4.590 4.340 -0.000 0.000 0.254 104 L C 0.967 177.886 176.870 0.082 0.000 1.298 104 L CA 0.233 55.134 54.840 0.102 0.000 1.050 104 L CB -0.094 42.019 42.059 0.090 0.000 1.420 104 L HN 0.912 nan 8.230 nan 0.000 0.548 105 S N -1.936 113.814 115.700 0.083 0.000 3.952 105 S HA -0.036 4.434 4.470 -0.000 0.000 0.211 105 S C 1.294 175.930 174.600 0.060 0.000 1.098 105 S CA 0.432 58.669 58.200 0.063 0.000 0.954 105 S CB 0.194 63.428 63.200 0.056 0.000 1.222 105 S HN 0.632 nan 8.310 nan 0.000 0.585 106 C N 1.573 120.915 119.300 0.070 0.000 2.700 106 C HA 0.597 5.057 4.460 -0.000 0.000 0.297 106 C C 0.375 175.419 174.990 0.091 0.000 1.293 106 C CA -0.038 59.022 59.018 0.070 0.000 1.756 106 C CB -0.650 27.128 27.740 0.063 0.000 2.210 106 C HN 0.427 nan 8.230 nan 0.000 0.553 107 S N 0.827 116.600 115.700 0.123 0.000 3.667 107 S HA -0.160 4.310 4.470 -0.000 0.000 0.640 107 S C -0.708 173.998 174.600 0.176 0.000 0.574 107 S CA 0.925 59.212 58.200 0.144 0.000 1.432 107 S CB -1.965 61.296 63.200 0.101 0.000 0.904 107 S HN 1.034 nan 8.310 nan 0.000 0.972 108 H N 1.249 120.397 119.070 0.131 0.000 2.609 108 H HA 0.629 5.185 4.556 -0.000 0.000 0.344 108 H C -0.298 175.167 175.328 0.228 0.000 1.040 108 H CA -1.060 55.070 56.048 0.137 0.000 1.216 108 H CB 0.616 30.430 29.762 0.087 0.000 1.529 108 H HN 0.438 nan 8.280 nan 0.000 0.519 109 I N 6.881 127.498 120.570 0.078 0.000 2.347 109 I HA 0.099 4.269 4.170 -0.000 0.000 0.294 109 I C -0.683 175.611 176.117 0.296 0.000 1.090 109 I CA -0.023 61.344 61.300 0.113 0.000 1.314 109 I CB -0.463 37.504 38.000 -0.055 0.000 1.423 109 I HN 0.380 nan 8.210 nan 0.000 0.503 110 F N 3.051 123.127 119.950 0.209 0.000 2.445 110 F HA 0.634 5.161 4.527 -0.000 0.000 0.348 110 F C 0.131 176.058 175.800 0.212 0.000 1.125 110 F CA -0.877 57.242 58.000 0.198 0.000 0.983 110 F CB 0.390 39.481 39.000 0.153 0.000 1.198 110 F HN 0.217 nan 8.300 nan 0.000 0.436 111 T N 1.857 116.555 114.554 0.241 0.000 2.916 111 T HA 0.071 4.421 4.350 -0.000 0.000 0.303 111 T C 1.299 176.140 174.700 0.234 0.000 1.025 111 T CA 0.174 62.423 62.100 0.249 0.000 1.142 111 T CB 1.164 70.127 68.868 0.160 0.000 0.947 111 T HN 0.793 nan 8.240 nan 0.000 0.544 112 S N 1.170 117.013 115.700 0.239 0.000 2.522 112 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 112 S C 0.599 175.256 174.600 0.096 0.000 0.986 112 S CA -0.208 58.083 58.200 0.153 0.000 0.929 112 S CB -0.172 63.155 63.200 0.212 0.000 0.769 112 S HN 0.707 nan 8.310 nan 0.000 0.529 113 D N 2.161 122.628 120.400 0.112 0.000 2.533 113 D HA 0.028 4.668 4.640 -0.000 0.000 0.236 113 D C 0.268 176.602 176.300 0.057 0.000 1.137 113 D CA 0.643 54.691 54.000 0.081 0.000 0.867 113 D CB 0.516 41.373 40.800 0.094 0.000 1.170 113 D HN 0.435 nan 8.370 nan 0.000 0.474 114 Q N 2.128 121.951 119.800 0.039 0.000 2.175 114 Q HA 0.114 4.454 4.340 -0.000 0.000 0.225 114 Q C 0.633 176.648 176.000 0.024 0.000 0.837 114 Q CA -0.094 55.725 55.803 0.027 0.000 1.032 114 Q CB 0.917 29.665 28.738 0.017 0.000 1.137 114 Q HN 0.332 nan 8.270 nan 0.000 0.483 115 K N -0.677 119.741 120.400 0.029 0.000 2.642 115 K HA 0.179 4.499 4.320 -0.000 0.000 0.214 115 K C 0.045 176.662 176.600 0.029 0.000 1.451 115 K CA -0.279 56.023 56.287 0.026 0.000 0.917 115 K CB 0.543 33.058 32.500 0.025 0.000 1.779 115 K HN 0.060 nan 8.250 nan 0.000 0.447 116 N N 2.683 121.405 118.700 0.037 0.000 2.518 116 N HA 0.086 4.826 4.740 -0.000 0.000 0.266 116 N C -0.816 174.717 175.510 0.038 0.000 1.196 116 N CA 0.507 53.580 53.050 0.038 0.000 0.947 116 N CB 1.032 39.549 38.487 0.049 0.000 1.098 116 N HN 0.016 nan 8.380 nan 0.000 0.450 117 K N 2.019 122.435 120.400 0.028 0.000 2.656 117 K HA 0.353 4.673 4.320 -0.000 0.000 0.241 117 K C -0.796 175.811 176.600 0.012 0.000 0.967 117 K CA -0.317 55.985 56.287 0.024 0.000 0.946 117 K CB 1.431 33.944 32.500 0.022 0.000 1.164 117 K HN 0.362 nan 8.250 nan 0.000 0.459 118 R N 0.093 120.594 120.500 0.002 0.000 2.832 118 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 118 R C 0.435 176.718 176.300 -0.028 0.000 0.996 118 R CA -0.765 55.325 56.100 -0.017 0.000 0.977 118 R CB 1.223 31.502 30.300 -0.036 0.000 1.168 118 R HN 0.341 nan 8.270 nan 0.000 0.482 119 T N 0.358 114.891 114.554 -0.035 0.000 3.085 119 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 119 T C 0.577 175.231 174.700 -0.077 0.000 1.127 119 T CA 0.654 62.727 62.100 -0.044 0.000 1.103 119 T CB -0.003 68.845 68.868 -0.034 0.000 0.921 119 T HN 0.364 nan 8.240 nan 0.000 0.510 120 Q N 0.000 119.743 119.800 -0.096 0.000 2.315 120 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 120 Q CA 0.000 55.717 55.803 -0.144 0.000 1.022 120 Q CB 0.000 28.645 28.738 -0.155 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481