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 2nvy_1_I DATA FIRST_RESID 1 DATA SEQUENCE MTTFRFCRDC NNMLYPREDK ENNRLLFECR TCSYVEEAGS PLVYRHELIT DATA SEQUENCE NIGETAGVVQ DIGSDPTLPR SDRECPKCHS RENVFFQSQQ RRKDTSMVLF DATA SEQUENCE FVCLSCSHIF TSDQKNKRTQ FS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 T N -0.277 114.293 114.554 0.027 0.000 3.268 2 T HA 0.124 4.474 4.350 -0.000 0.000 0.244 2 T C 0.636 175.410 174.700 0.123 0.000 0.915 2 T CA -0.135 61.998 62.100 0.054 0.000 0.935 2 T CB -0.366 68.518 68.868 0.026 0.000 1.110 2 T HN 0.469 nan 8.240 nan 0.000 0.573 3 T N 4.153 118.761 114.554 0.090 0.000 2.709 3 T HA 0.106 4.456 4.350 -0.000 0.000 0.269 3 T C -0.010 174.692 174.700 0.004 0.000 1.008 3 T CA 0.517 62.652 62.100 0.059 0.000 1.194 3 T CB -0.703 68.148 68.868 -0.028 0.000 0.986 3 T HN 0.520 nan 8.240 nan 0.000 0.508 4 F N 1.939 121.725 119.950 -0.274 0.000 2.579 4 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 4 F C -0.023 175.401 175.800 -0.627 0.000 1.058 4 F CA -1.692 56.047 58.000 -0.436 0.000 0.944 4 F CB 1.554 40.328 39.000 -0.377 0.000 1.245 4 F HN 0.179 nan 8.300 nan 0.000 0.477 5 R N 1.610 121.665 120.500 -0.743 0.000 2.711 5 R HA 0.574 4.913 4.340 -0.000 0.000 0.284 5 R C -1.823 174.001 176.300 -0.794 0.000 0.968 5 R CA -0.839 54.806 56.100 -0.760 0.000 0.924 5 R CB 2.142 32.167 30.300 -0.458 0.000 1.162 5 R HN 0.637 nan 8.270 nan 0.000 0.465 6 F N 0.066 119.855 119.950 -0.270 0.000 2.470 6 F HA 0.314 4.840 4.527 -0.000 0.000 0.329 6 F C 1.008 176.634 175.800 -0.290 0.000 1.072 6 F CA -0.968 56.898 58.000 -0.224 0.000 0.989 6 F CB 0.961 39.842 39.000 -0.198 0.000 1.193 6 F HN 0.489 nan 8.300 nan 0.000 0.481 7 C N 3.637 122.848 119.300 -0.149 0.000 2.641 7 C HA 0.060 4.520 4.460 -0.000 0.000 0.412 7 C C 2.262 176.952 174.990 -0.500 0.000 1.312 7 C CA -0.377 58.292 59.018 -0.582 0.000 1.838 7 C CB 0.078 27.598 27.740 -0.367 0.000 2.682 7 C HN 1.064 nan 8.230 nan 0.000 0.627 8 R N 2.180 122.213 120.500 -0.778 0.000 2.066 8 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 8 R C 1.492 177.728 176.300 -0.106 0.000 1.131 8 R CA 2.266 58.230 56.100 -0.227 0.000 0.955 8 R CB -0.316 30.036 30.300 0.086 0.000 0.851 8 R HN 0.894 nan 8.270 nan 0.000 0.432 9 D N 0.617 120.971 120.400 -0.076 0.000 2.096 9 D HA -0.140 4.500 4.640 -0.000 0.000 0.214 9 D C 2.011 178.293 176.300 -0.030 0.000 0.974 9 D CA 1.638 55.637 54.000 -0.001 0.000 0.890 9 D CB -0.855 39.985 40.800 0.067 0.000 1.016 9 D HN 0.515 nan 8.370 nan 0.000 0.447 10 C N 0.033 119.317 119.300 -0.027 0.000 2.481 10 C HA 0.144 4.604 4.460 -0.000 0.000 0.275 10 C C 1.036 176.005 174.990 -0.036 0.000 1.419 10 C CA 0.066 59.075 59.018 -0.015 0.000 1.773 10 C CB -1.180 26.570 27.740 0.017 0.000 1.862 10 C HN 0.483 nan 8.230 nan 0.000 0.530 11 N N 1.539 120.203 118.700 -0.059 0.000 2.780 11 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 11 N C -0.576 174.901 175.510 -0.054 0.000 1.102 11 N CA 0.869 53.873 53.050 -0.077 0.000 0.697 11 N CB -2.354 36.054 38.487 -0.132 0.000 1.028 11 N HN 0.875 nan 8.380 nan 0.000 0.554 12 N N -0.534 118.194 118.700 0.047 0.000 2.566 12 N HA 0.394 5.134 4.740 -0.000 0.000 0.299 12 N C 0.098 175.777 175.510 0.281 0.000 1.277 12 N CA -0.707 52.423 53.050 0.134 0.000 0.965 12 N CB 0.585 39.158 38.487 0.143 0.000 1.142 12 N HN 0.172 nan 8.380 nan 0.000 0.596 13 M N 1.712 121.482 119.600 0.284 0.000 2.249 13 M HA 0.302 4.782 4.480 -0.000 0.000 0.351 13 M C -1.227 175.036 176.300 -0.062 0.000 1.180 13 M CA -0.392 54.993 55.300 0.142 0.000 1.127 13 M CB 0.639 33.248 32.600 0.016 0.000 1.546 13 M HN 0.341 nan 8.290 nan 0.000 0.461 14 L N 4.602 125.737 121.223 -0.147 0.000 2.334 14 L HA 0.389 4.729 4.340 -0.000 0.000 0.277 14 L C -1.479 175.401 176.870 0.016 0.000 1.075 14 L CA -0.600 54.261 54.840 0.035 0.000 0.804 14 L CB 0.907 43.003 42.059 0.062 0.000 1.174 14 L HN 0.590 nan 8.230 nan 0.000 0.438 15 Y N 2.462 122.982 120.300 0.367 0.000 2.376 15 Y HA 0.391 4.941 4.550 -0.000 0.000 0.340 15 Y C -2.180 173.801 175.900 0.135 0.000 0.965 15 Y CA -2.969 55.298 58.100 0.279 0.000 1.078 15 Y CB 1.288 39.828 38.460 0.133 0.000 1.193 15 Y HN 0.371 nan 8.280 nan 0.000 0.452 16 P HA 0.205 nan 4.420 nan 0.000 0.271 16 P C -0.620 176.519 177.300 -0.268 0.000 1.220 16 P CA -0.155 62.547 63.100 -0.663 0.000 0.768 16 P CB 1.008 32.297 31.700 -0.684 0.000 0.848 17 R N 1.609 121.954 120.500 -0.259 0.000 2.795 17 R HA 0.421 4.761 4.340 -0.000 0.000 0.275 17 R C -0.118 176.111 176.300 -0.118 0.000 0.981 17 R CA -1.048 54.981 56.100 -0.118 0.000 0.917 17 R CB 1.380 31.656 30.300 -0.039 0.000 1.202 17 R HN 0.533 nan 8.270 nan 0.000 0.469 18 E N 0.857 121.012 120.200 -0.075 0.000 2.216 18 E HA 0.105 4.455 4.350 -0.000 0.000 0.279 18 E C -0.973 175.605 176.600 -0.036 0.000 0.997 18 E CA -0.468 55.897 56.400 -0.058 0.000 0.817 18 E CB 1.060 30.732 29.700 -0.047 0.000 1.096 18 E HN 0.352 nan 8.360 nan 0.000 0.393 19 D N 4.210 124.593 120.400 -0.029 0.000 2.435 19 D HA 0.028 4.668 4.640 -0.000 0.000 0.230 19 D C 0.697 176.988 176.300 -0.015 0.000 1.215 19 D CA 0.091 54.081 54.000 -0.017 0.000 0.947 19 D CB 0.562 41.355 40.800 -0.011 0.000 1.048 19 D HN 0.374 nan 8.370 nan 0.000 0.512 20 K N 2.346 122.738 120.400 -0.015 0.000 2.074 20 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 20 K C 1.390 177.984 176.600 -0.009 0.000 1.048 20 K CA 1.114 57.393 56.287 -0.013 0.000 0.926 20 K CB 0.128 32.621 32.500 -0.012 0.000 0.713 20 K HN 0.556 nan 8.250 nan 0.000 0.444 21 E N 0.930 121.125 120.200 -0.008 0.000 2.001 21 E HA -0.115 4.234 4.350 -0.000 0.000 0.193 21 E C 1.717 178.314 176.600 -0.005 0.000 0.994 21 E CA 0.844 57.240 56.400 -0.006 0.000 0.815 21 E CB -0.174 29.523 29.700 -0.005 0.000 0.770 21 E HN 0.311 nan 8.360 nan 0.000 0.453 22 N N 1.101 119.798 118.700 -0.005 0.000 2.461 22 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 22 N C -0.440 175.068 175.510 -0.003 0.000 1.134 22 N CA 0.133 53.181 53.050 -0.003 0.000 0.878 22 N CB 0.039 38.525 38.487 -0.002 0.000 0.972 22 N HN 0.149 nan 8.380 nan 0.000 0.456 23 N N 1.247 119.943 118.700 -0.006 0.000 2.648 23 N HA -0.187 4.553 4.740 -0.000 0.000 0.265 23 N C -0.578 174.929 175.510 -0.006 0.000 1.100 23 N CA 0.833 53.879 53.050 -0.007 0.000 0.715 23 N CB -0.654 37.830 38.487 -0.004 0.000 0.881 23 N HN 0.593 nan 8.380 nan 0.000 0.548 24 R N -1.548 118.946 120.500 -0.009 0.000 2.766 24 R HA 0.701 5.041 4.340 -0.000 0.000 0.270 24 R C -1.177 175.111 176.300 -0.019 0.000 1.035 24 R CA -1.112 54.984 56.100 -0.006 0.000 0.911 24 R CB 0.778 31.080 30.300 0.003 0.000 1.243 24 R HN 0.007 nan 8.270 nan 0.000 0.460 25 L N 1.718 122.931 121.223 -0.016 0.000 2.280 25 L HA 0.475 4.815 4.340 -0.000 0.000 0.287 25 L C -1.090 175.756 176.870 -0.041 0.000 1.023 25 L CA -0.471 54.334 54.840 -0.058 0.000 0.819 25 L CB 1.050 43.067 42.059 -0.070 0.000 1.212 25 L HN 0.592 nan 8.230 nan 0.000 0.420 26 L N 4.349 125.525 121.223 -0.078 0.000 2.544 26 L HA 0.500 4.840 4.340 -0.000 0.000 0.256 26 L C -0.869 175.942 176.870 -0.098 0.000 1.097 26 L CA -0.595 54.240 54.840 -0.008 0.000 0.812 26 L CB 0.888 42.953 42.059 0.010 0.000 1.440 26 L HN 0.486 nan 8.230 nan 0.000 0.496 27 F N 0.054 120.053 119.950 0.082 0.000 3.167 27 F HA 0.145 4.672 4.527 -0.000 0.000 0.389 27 F C 0.025 175.922 175.800 0.160 0.000 1.233 27 F CA -0.784 57.284 58.000 0.113 0.000 1.238 27 F CB 1.010 40.071 39.000 0.101 0.000 1.971 27 F HN 0.422 nan 8.300 nan 0.000 0.651 28 E N 0.560 120.933 120.200 0.289 0.000 2.408 28 E HA 0.229 4.579 4.350 -0.000 0.000 0.259 28 E C -0.338 176.473 176.600 0.352 0.000 1.110 28 E CA -0.638 55.925 56.400 0.272 0.000 0.929 28 E CB 1.552 31.355 29.700 0.172 0.000 0.971 28 E HN 0.429 nan 8.360 nan 0.000 0.438 29 C N 1.832 121.329 119.300 0.328 0.000 2.443 29 C HA 0.369 4.829 4.460 -0.000 0.000 0.369 29 C C 1.185 176.321 174.990 0.244 0.000 1.241 29 C CA -0.597 58.603 59.018 0.304 0.000 2.413 29 C CB 0.093 27.978 27.740 0.242 0.000 2.451 29 C HN 0.958 nan 8.230 nan 0.000 0.595 30 R N 2.400 123.033 120.500 0.223 0.000 2.546 30 R HA 0.216 4.556 4.340 -0.000 0.000 0.320 30 R C 0.624 176.970 176.300 0.077 0.000 1.021 30 R CA -0.126 56.029 56.100 0.091 0.000 1.088 30 R CB -0.271 29.999 30.300 -0.049 0.000 1.278 30 R HN 0.688 nan 8.270 nan 0.000 0.557 31 T N 0.854 115.473 114.554 0.110 0.000 3.480 31 T HA 0.056 4.406 4.350 -0.000 0.000 0.229 31 T C 1.430 176.178 174.700 0.080 0.000 0.944 31 T CA 0.588 62.737 62.100 0.083 0.000 1.388 31 T CB -0.228 68.691 68.868 0.085 0.000 1.180 31 T HN 0.524 nan 8.240 nan 0.000 0.414 32 C N 1.205 120.563 119.300 0.096 0.000 2.769 32 C HA 0.517 4.977 4.460 -0.000 0.000 0.296 32 C C 1.988 177.053 174.990 0.124 0.000 1.538 32 C CA -0.468 58.612 59.018 0.104 0.000 2.178 32 C CB -0.377 27.434 27.740 0.118 0.000 2.077 32 C HN 0.395 nan 8.230 nan 0.000 0.648 33 S N -1.050 114.724 115.700 0.124 0.000 2.577 33 S HA 0.147 4.617 4.470 -0.000 0.000 0.219 33 S C 0.106 174.793 174.600 0.145 0.000 0.962 33 S CA -0.252 58.015 58.200 0.112 0.000 0.921 33 S CB -0.726 62.515 63.200 0.068 0.000 0.789 33 S HN 0.709 nan 8.310 nan 0.000 0.497 34 Y N 2.094 122.432 120.300 0.062 0.000 2.788 34 Y HA 0.209 4.759 4.550 -0.000 0.000 0.341 34 Y C -0.015 175.935 175.900 0.083 0.000 1.258 34 Y CA 0.660 58.800 58.100 0.067 0.000 1.503 34 Y CB 0.454 38.957 38.460 0.071 0.000 1.325 34 Y HN 0.022 nan 8.280 nan 0.000 0.614 35 V N 5.767 125.542 119.914 -0.233 0.000 2.969 35 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 35 V C -1.806 174.154 176.094 -0.222 0.000 1.192 35 V CA -0.409 61.880 62.300 -0.017 0.000 0.962 35 V CB 2.141 33.975 31.823 0.018 0.000 1.045 35 V HN 0.905 nan 8.190 nan 0.000 0.428 36 E N 3.902 124.160 120.200 0.097 0.000 2.317 36 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 36 E C -0.857 175.841 176.600 0.163 0.000 0.885 36 E CA -0.923 55.529 56.400 0.087 0.000 0.760 36 E CB 2.120 31.933 29.700 0.187 0.000 1.227 36 E HN 0.899 nan 8.360 nan 0.000 0.434 37 E N 1.555 121.818 120.200 0.104 0.000 2.437 37 E HA 0.242 4.592 4.350 -0.000 0.000 0.263 37 E C -0.460 176.258 176.600 0.197 0.000 1.030 37 E CA -0.512 55.959 56.400 0.118 0.000 0.934 37 E CB 0.549 30.290 29.700 0.068 0.000 0.943 37 E HN 0.555 nan 8.360 nan 0.000 0.444 38 A N 2.904 125.866 122.820 0.235 0.000 2.388 38 A HA 0.428 4.748 4.320 -0.000 0.000 0.257 38 A C 0.933 178.621 177.584 0.173 0.000 1.095 38 A CA 0.069 52.303 52.037 0.328 0.000 0.791 38 A CB 0.954 20.156 19.000 0.336 0.000 1.029 38 A HN 0.805 nan 8.150 nan 0.000 0.489 39 G N 1.111 109.995 108.800 0.139 0.000 2.707 39 G HA2 0.195 4.155 3.960 -0.000 0.000 0.204 39 G HA3 0.195 4.155 3.960 -0.000 0.000 0.204 39 G C 1.044 175.993 174.900 0.081 0.000 1.435 39 G CA 0.895 46.041 45.100 0.076 0.000 0.890 39 G HN 1.400 nan 8.290 nan 0.000 0.552 40 S N 1.200 116.947 115.700 0.078 0.000 2.608 40 S HA 0.344 4.814 4.470 -0.000 0.000 0.261 40 S C -1.420 173.242 174.600 0.103 0.000 1.314 40 S CA -0.366 57.879 58.200 0.075 0.000 0.992 40 S CB 1.565 64.800 63.200 0.059 0.000 0.935 40 S HN 0.324 nan 8.310 nan 0.000 0.564 41 P HA 0.237 nan 4.420 nan 0.000 0.255 41 P C -0.132 177.219 177.300 0.085 0.000 1.248 41 P CA -0.199 62.947 63.100 0.075 0.000 0.807 41 P CB -0.083 31.645 31.700 0.046 0.000 1.150 42 L N 0.878 122.158 121.223 0.095 0.000 2.385 42 L HA 0.093 4.433 4.340 -0.000 0.000 0.281 42 L C 1.217 178.170 176.870 0.138 0.000 1.106 42 L CA 0.233 55.130 54.840 0.093 0.000 0.856 42 L CB 0.554 42.652 42.059 0.065 0.000 1.186 42 L HN -0.285 nan 8.230 nan 0.000 0.453 43 V N 5.886 125.887 119.914 0.145 0.000 2.992 43 V HA 0.075 4.194 4.120 -0.000 0.000 0.250 43 V C -0.261 175.964 176.094 0.218 0.000 1.090 43 V CA 0.413 62.825 62.300 0.186 0.000 1.101 43 V CB -0.290 31.603 31.823 0.117 0.000 0.743 43 V HN 0.767 nan 8.190 nan 0.000 0.468 44 Y N 0.126 120.448 120.300 0.035 0.000 2.544 44 Y HA 0.715 5.265 4.550 -0.000 0.000 0.342 44 Y C -0.647 175.272 175.900 0.032 0.000 1.062 44 Y CA -1.618 56.492 58.100 0.017 0.000 1.023 44 Y CB 1.540 40.004 38.460 0.007 0.000 1.308 44 Y HN 0.068 nan 8.280 nan 0.000 0.457 45 R N 3.177 123.215 120.500 -0.771 0.000 2.548 45 R HA 0.395 4.735 4.340 -0.000 0.000 0.280 45 R C -2.527 173.346 176.300 -0.712 0.000 1.061 45 R CA -0.628 55.139 56.100 -0.556 0.000 0.915 45 R CB 0.825 30.986 30.300 -0.232 0.000 1.210 45 R HN 0.763 nan 8.270 nan 0.000 0.442 46 H N 2.195 120.929 119.070 -0.560 0.000 2.792 46 H HA 0.337 4.893 4.556 -0.000 0.000 0.298 46 H C -1.211 174.035 175.328 -0.136 0.000 1.042 46 H CA -0.584 55.276 56.048 -0.313 0.000 1.300 46 H CB 1.044 30.730 29.762 -0.127 0.000 1.431 46 H HN 0.624 nan 8.280 nan 0.000 0.496 47 E N 6.121 126.210 120.200 -0.185 0.000 1.941 47 E HA 0.067 4.417 4.350 -0.000 0.000 0.275 47 E C 0.809 177.234 176.600 -0.291 0.000 1.113 47 E CA -0.147 56.134 56.400 -0.199 0.000 0.878 47 E CB 0.824 30.469 29.700 -0.091 0.000 1.070 47 E HN 0.713 nan 8.360 nan 0.000 0.399 48 L N 2.930 123.926 121.223 -0.379 0.000 1.976 48 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 48 L C 1.033 177.822 176.870 -0.135 0.000 1.071 48 L CA 1.244 55.898 54.840 -0.311 0.000 0.746 48 L CB -0.137 41.778 42.059 -0.239 0.000 0.890 48 L HN 0.510 nan 8.230 nan 0.000 0.432 49 I N 0.033 120.549 120.570 -0.090 0.000 2.313 49 I HA 0.148 4.318 4.170 -0.000 0.000 0.286 49 I C -0.208 175.894 176.117 -0.026 0.000 1.091 49 I CA -0.325 60.951 61.300 -0.040 0.000 1.216 49 I CB 0.593 38.580 38.000 -0.021 0.000 1.434 49 I HN 0.036 nan 8.210 nan 0.000 0.487 50 T N 3.052 117.597 114.554 -0.016 0.000 2.874 50 T HA 0.257 4.607 4.350 -0.000 0.000 0.281 50 T C 0.613 175.329 174.700 0.027 0.000 0.994 50 T CA -0.416 61.683 62.100 -0.003 0.000 1.015 50 T CB 1.859 70.725 68.868 -0.003 0.000 1.028 50 T HN 0.439 nan 8.240 nan 0.000 0.523 51 N N -0.526 118.197 118.700 0.038 0.000 2.672 51 N HA 0.188 4.928 4.740 -0.000 0.000 0.229 51 N C 0.236 175.785 175.510 0.065 0.000 1.043 51 N CA -0.331 52.764 53.050 0.074 0.000 0.932 51 N CB -0.014 38.532 38.487 0.097 0.000 1.500 51 N HN 0.643 nan 8.380 nan 0.000 0.445 52 I N 0.961 121.559 120.570 0.047 0.000 2.845 52 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 52 I C 1.066 177.192 176.117 0.014 0.000 1.202 52 I CA 1.114 62.436 61.300 0.037 0.000 1.406 52 I CB -0.363 37.655 38.000 0.030 0.000 1.383 52 I HN 0.487 nan 8.210 nan 0.000 0.549 53 G N 4.716 113.514 108.800 -0.002 0.000 2.336 53 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.194 53 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.194 53 G C 0.850 175.695 174.900 -0.091 0.000 0.999 53 G CA 0.202 45.279 45.100 -0.038 0.000 0.669 53 G HN 0.588 nan 8.290 nan 0.000 0.482 54 E N 0.078 120.217 120.200 -0.102 0.000 2.150 54 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 54 E C 2.261 178.566 176.600 -0.492 0.000 0.985 54 E CA 1.424 57.648 56.400 -0.293 0.000 0.814 54 E CB -0.033 29.553 29.700 -0.190 0.000 0.752 54 E HN 0.405 nan 8.360 nan 0.000 0.466 55 T N 0.479 114.909 114.554 -0.208 0.000 3.009 55 T HA 0.128 4.478 4.350 -0.000 0.000 0.258 55 T C 0.631 175.285 174.700 -0.078 0.000 1.063 55 T CA 0.368 62.421 62.100 -0.077 0.000 1.139 55 T CB 0.050 68.986 68.868 0.113 0.000 0.890 55 T HN 0.151 nan 8.240 nan 0.000 0.471 56 A N 0.676 123.438 122.820 -0.097 0.000 2.572 56 A HA 0.413 4.733 4.320 -0.000 0.000 0.256 56 A C 1.528 178.996 177.584 -0.194 0.000 1.041 56 A CA 0.862 52.834 52.037 -0.108 0.000 0.790 56 A CB -0.818 18.129 19.000 -0.088 0.000 0.947 56 A HN 0.760 nan 8.150 nan 0.000 0.518 57 G N 1.190 109.884 108.800 -0.177 0.000 2.480 57 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.193 57 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.193 57 G C 0.158 174.931 174.900 -0.211 0.000 1.004 57 G CA -0.134 44.815 45.100 -0.252 0.000 0.696 57 G HN 1.372 nan 8.290 nan 0.000 0.478 58 V N 2.484 122.323 119.914 -0.125 0.000 2.400 58 V HA 0.427 4.547 4.120 -0.000 0.000 0.263 58 V C 0.717 176.807 176.094 -0.006 0.000 1.026 58 V CA 0.197 62.485 62.300 -0.020 0.000 1.077 58 V CB 0.727 32.600 31.823 0.084 0.000 1.054 58 V HN 0.270 nan 8.190 nan 0.000 0.477 59 V N 4.234 124.139 119.914 -0.015 0.000 2.881 59 V HA 0.245 4.365 4.120 -0.000 0.000 0.316 59 V C 1.026 177.131 176.094 0.018 0.000 1.070 59 V CA -0.563 61.733 62.300 -0.006 0.000 0.976 59 V CB 2.043 33.848 31.823 -0.030 0.000 1.038 59 V HN 0.742 nan 8.190 nan 0.000 0.446 60 Q N 0.939 120.751 119.800 0.020 0.000 2.449 60 Q HA -0.165 4.175 4.340 -0.000 0.000 0.214 60 Q C 1.087 177.102 176.000 0.025 0.000 0.986 60 Q CA 1.951 57.771 55.803 0.029 0.000 0.893 60 Q CB -0.071 28.681 28.738 0.024 0.000 0.940 60 Q HN 0.781 nan 8.270 nan 0.000 0.477 61 D N -1.257 119.151 120.400 0.013 0.000 2.441 61 D HA 0.062 4.702 4.640 -0.000 0.000 0.210 61 D C 1.383 177.687 176.300 0.006 0.000 1.102 61 D CA -0.052 53.953 54.000 0.008 0.000 0.840 61 D CB 0.225 41.023 40.800 -0.003 0.000 0.990 61 D HN 0.293 nan 8.370 nan 0.000 0.505 62 I N 1.552 122.126 120.570 0.007 0.000 2.285 62 I HA -0.287 3.883 4.170 -0.000 0.000 0.253 62 I C 2.087 178.217 176.117 0.022 0.000 1.104 62 I CA 1.719 63.020 61.300 0.002 0.000 1.372 62 I CB 0.175 38.193 38.000 0.029 0.000 1.057 62 I HN -0.000 nan 8.210 nan 0.000 0.431 63 G N -1.002 107.822 108.800 0.041 0.000 2.494 63 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 63 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 63 G C 1.633 176.548 174.900 0.024 0.000 1.140 63 G CA 0.600 45.727 45.100 0.045 0.000 0.801 63 G HN 0.550 nan 8.290 nan 0.000 0.536 64 S N 0.404 116.113 115.700 0.016 0.000 2.447 64 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 64 S C 0.968 175.565 174.600 -0.006 0.000 1.006 64 S CA 0.635 58.839 58.200 0.006 0.000 0.957 64 S CB -0.171 63.031 63.200 0.004 0.000 0.773 64 S HN 0.209 nan 8.310 nan 0.000 0.507 65 D N 4.077 124.469 120.400 -0.014 0.000 2.383 65 D HA 0.136 4.776 4.640 -0.000 0.000 0.275 65 D C -1.142 175.140 176.300 -0.030 0.000 1.344 65 D CA -1.859 52.123 54.000 -0.029 0.000 0.984 65 D CB 1.104 41.876 40.800 -0.047 0.000 1.104 65 D HN 0.190 nan 8.370 nan 0.000 0.524 66 P HA -0.108 nan 4.420 nan 0.000 0.225 66 P C 1.108 178.385 177.300 -0.039 0.000 1.156 66 P CA 0.887 63.971 63.100 -0.026 0.000 0.787 66 P CB -0.059 31.629 31.700 -0.020 0.000 0.802 67 T N -2.838 111.687 114.554 -0.049 0.000 2.995 67 T HA 0.025 4.375 4.350 -0.000 0.000 0.269 67 T C 1.048 175.695 174.700 -0.088 0.000 1.091 67 T CA 0.122 62.185 62.100 -0.061 0.000 1.128 67 T CB -0.862 67.970 68.868 -0.060 0.000 0.891 67 T HN -0.021 nan 8.240 nan 0.000 0.492 68 L N 3.275 124.442 121.223 -0.092 0.000 2.456 68 L HA 0.299 4.638 4.340 -0.000 0.000 0.272 68 L C -1.837 174.913 176.870 -0.200 0.000 1.189 68 L CA -2.038 52.721 54.840 -0.136 0.000 0.846 68 L CB 0.446 42.458 42.059 -0.079 0.000 1.111 68 L HN 0.135 nan 8.230 nan 0.000 0.475 69 P HA 0.261 nan 4.420 nan 0.000 0.282 69 P C -1.349 175.676 177.300 -0.460 0.000 1.249 69 P CA -0.551 62.241 63.100 -0.514 0.000 0.806 69 P CB 0.924 32.043 31.700 -0.968 0.000 0.984 70 R N 0.934 121.385 120.500 -0.081 0.000 2.476 70 R HA 0.478 4.818 4.340 -0.000 0.000 0.305 70 R C 0.251 176.758 176.300 0.345 0.000 0.965 70 R CA -0.501 55.690 56.100 0.151 0.000 0.867 70 R CB 1.732 32.088 30.300 0.092 0.000 1.176 70 R HN 0.595 nan 8.270 nan 0.000 0.447 71 S N 0.251 116.250 115.700 0.498 0.000 2.767 71 S HA 0.340 4.810 4.470 -0.000 0.000 0.300 71 S C -0.012 174.721 174.600 0.222 0.000 1.123 71 S CA -0.762 57.654 58.200 0.359 0.000 0.992 71 S CB 1.581 64.970 63.200 0.315 0.000 1.138 71 S HN 0.690 nan 8.310 nan 0.000 0.550 72 D N -0.672 119.806 120.400 0.130 0.000 2.804 72 D HA 0.207 4.847 4.640 -0.000 0.000 0.308 72 D C 0.076 176.394 176.300 0.030 0.000 1.371 72 D CA -0.501 53.549 54.000 0.083 0.000 0.823 72 D CB -0.091 40.748 40.800 0.065 0.000 1.126 72 D HN 0.397 nan 8.370 nan 0.000 0.467 73 R N 0.326 120.824 120.500 -0.003 0.000 2.738 73 R HA 0.344 4.684 4.340 -0.000 0.000 0.275 73 R C 0.241 176.495 176.300 -0.075 0.000 1.121 73 R CA -0.237 55.813 56.100 -0.084 0.000 1.207 73 R CB 0.902 31.064 30.300 -0.230 0.000 1.141 73 R HN 0.162 nan 8.270 nan 0.000 0.571 74 E N 0.941 121.037 120.200 -0.173 0.000 2.151 74 E HA 0.158 4.508 4.350 -0.000 0.000 0.275 74 E C -0.575 175.676 176.600 -0.581 0.000 0.936 74 E CA -0.623 55.650 56.400 -0.212 0.000 0.777 74 E CB 1.415 31.084 29.700 -0.051 0.000 1.108 74 E HN 0.581 nan 8.360 nan 0.000 0.401 75 C N 2.245 121.155 119.300 -0.651 0.000 2.566 75 C HA 0.261 4.721 4.460 -0.000 0.000 0.393 75 C C -1.649 172.955 174.990 -0.644 0.000 1.309 75 C CA -1.880 56.540 59.018 -0.996 0.000 1.801 75 C CB -0.527 26.965 27.740 -0.413 0.000 2.493 75 C HN 0.527 nan 8.230 nan 0.000 0.575 76 P HA -0.002 nan 4.420 nan 0.000 0.310 76 P C 0.642 177.711 177.300 -0.386 0.000 1.512 76 P CA 1.163 64.039 63.100 -0.372 0.000 0.753 76 P CB -0.341 31.254 31.700 -0.174 0.000 1.608 77 K N -2.166 117.955 120.400 -0.465 0.000 2.826 77 K HA 0.100 4.420 4.320 -0.000 0.000 0.195 77 K C 1.086 177.490 176.600 -0.325 0.000 1.516 77 K CA 0.673 56.722 56.287 -0.397 0.000 1.213 77 K CB 0.304 32.516 32.500 -0.479 0.000 1.762 77 K HN 0.256 nan 8.250 nan 0.000 0.583 78 C N -0.241 118.879 119.300 -0.299 0.000 3.785 78 C HA 0.404 4.864 4.460 -0.000 0.000 0.312 78 C C 0.703 175.655 174.990 -0.064 0.000 1.566 78 C CA -0.352 58.581 59.018 -0.142 0.000 1.837 78 C CB -0.517 27.197 27.740 -0.043 0.000 2.826 78 C HN 0.593 nan 8.230 nan 0.000 0.667 79 H N 1.515 120.530 119.070 -0.093 0.000 3.580 79 H HA -0.188 4.368 4.556 -0.000 0.000 0.224 79 H C 0.768 176.059 175.328 -0.061 0.000 1.047 79 H CA 1.671 57.660 56.048 -0.098 0.000 1.204 79 H CB -1.972 27.743 29.762 -0.079 0.000 1.193 79 H HN 0.850 nan 8.280 nan 0.000 0.319 80 S N 0.855 116.585 115.700 0.051 0.000 2.510 80 S HA 0.340 4.810 4.470 -0.000 0.000 0.279 80 S C 0.973 175.613 174.600 0.067 0.000 1.284 80 S CA -0.500 57.736 58.200 0.060 0.000 1.059 80 S CB 1.329 64.567 63.200 0.064 0.000 0.901 80 S HN 0.334 nan 8.310 nan 0.000 0.491 81 R N 1.280 121.819 120.500 0.066 0.000 2.752 81 R HA 0.152 4.492 4.340 -0.000 0.000 0.279 81 R C -0.083 176.280 176.300 0.104 0.000 1.212 81 R CA -0.027 56.120 56.100 0.077 0.000 1.169 81 R CB 0.030 30.362 30.300 0.053 0.000 1.286 81 R HN 0.653 nan 8.270 nan 0.000 0.564 82 E N 1.946 122.213 120.200 0.113 0.000 2.069 82 E HA 0.112 4.461 4.350 -0.000 0.000 0.254 82 E C -0.723 175.976 176.600 0.165 0.000 1.088 82 E CA -0.111 56.362 56.400 0.121 0.000 1.017 82 E CB 0.252 30.010 29.700 0.096 0.000 1.226 82 E HN 0.283 nan 8.360 nan 0.000 0.458 83 N N 0.594 119.417 118.700 0.204 0.000 2.404 83 N HA 0.378 5.117 4.740 -0.000 0.000 0.297 83 N C -0.868 174.793 175.510 0.252 0.000 1.163 83 N CA -0.618 52.592 53.050 0.266 0.000 0.864 83 N CB 2.700 41.404 38.487 0.361 0.000 1.247 83 N HN 0.002 nan 8.380 nan 0.000 0.510 84 V N 2.457 122.507 119.914 0.226 0.000 2.532 84 V HA 0.419 4.538 4.120 -0.000 0.000 0.294 84 V C -1.470 174.678 176.094 0.089 0.000 1.036 84 V CA -0.717 61.666 62.300 0.138 0.000 0.876 84 V CB 0.367 32.250 31.823 0.100 0.000 1.012 84 V HN 0.605 nan 8.190 nan 0.000 0.432 85 F N 6.560 126.449 119.950 -0.102 0.000 2.450 85 F HA 0.974 5.501 4.527 -0.000 0.000 0.332 85 F C -0.910 174.724 175.800 -0.278 0.000 1.093 85 F CA -1.181 56.533 58.000 -0.476 0.000 1.003 85 F CB 1.327 39.781 39.000 -0.910 0.000 1.151 85 F HN 0.398 nan 8.300 nan 0.000 0.474 86 F N -0.649 119.216 119.950 -0.140 0.000 2.629 86 F HA 0.650 5.177 4.527 -0.000 0.000 0.316 86 F C -0.763 175.010 175.800 -0.045 0.000 1.081 86 F CA -1.504 56.419 58.000 -0.128 0.000 0.954 86 F CB 1.148 40.056 39.000 -0.154 0.000 1.337 86 F HN 0.592 nan 8.300 nan 0.000 0.474 87 Q N 0.452 120.364 119.800 0.186 0.000 2.256 87 Q HA 0.329 4.669 4.340 -0.000 0.000 0.232 87 Q C -0.045 176.050 176.000 0.159 0.000 0.965 87 Q CA -0.834 55.052 55.803 0.139 0.000 0.908 87 Q CB 1.436 30.228 28.738 0.090 0.000 1.209 87 Q HN 0.848 nan 8.270 nan 0.000 0.489 88 S N 1.301 117.068 115.700 0.112 0.000 2.885 88 S HA -0.107 4.363 4.470 -0.000 0.000 0.334 88 S C 0.828 175.381 174.600 -0.078 0.000 1.224 88 S CA -0.083 58.058 58.200 -0.098 0.000 1.080 88 S CB 0.368 63.620 63.200 0.086 0.000 0.801 88 S HN 0.536 nan 8.310 nan 0.000 0.510 89 Q N 3.073 122.779 119.800 -0.156 0.000 2.364 89 Q HA 0.004 4.344 4.340 -0.000 0.000 0.207 89 Q C 0.733 176.676 176.000 -0.094 0.000 0.970 89 Q CA 0.782 56.506 55.803 -0.131 0.000 0.888 89 Q CB -0.184 28.428 28.738 -0.210 0.000 0.951 89 Q HN 0.797 nan 8.270 nan 0.000 0.469 90 Q N 0.805 120.557 119.800 -0.079 0.000 2.369 90 Q HA -0.050 4.290 4.340 -0.000 0.000 0.295 90 Q C 0.209 176.193 176.000 -0.027 0.000 1.075 90 Q CA 0.518 56.296 55.803 -0.041 0.000 0.941 90 Q CB 0.540 29.267 28.738 -0.019 0.000 1.260 90 Q HN -0.077 nan 8.270 nan 0.000 0.417 91 R N 2.575 123.064 120.500 -0.019 0.000 2.935 91 R HA 0.216 4.556 4.340 -0.000 0.000 0.354 91 R C -0.509 175.789 176.300 -0.003 0.000 1.206 91 R CA -0.122 55.970 56.100 -0.013 0.000 1.082 91 R CB 0.156 30.445 30.300 -0.019 0.000 1.431 91 R HN 0.479 nan 8.270 nan 0.000 0.582 92 R N 0.111 120.613 120.500 0.003 0.000 2.560 92 R HA 0.225 4.565 4.340 -0.000 0.000 0.270 92 R C 1.173 177.479 176.300 0.010 0.000 1.074 92 R CA -0.324 55.781 56.100 0.008 0.000 1.140 92 R CB 1.253 31.561 30.300 0.012 0.000 1.073 92 R HN -0.035 nan 8.270 nan 0.000 0.527 93 K N 0.931 121.337 120.400 0.010 0.000 2.001 93 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 93 K C 0.775 177.384 176.600 0.015 0.000 1.048 93 K CA 1.588 57.882 56.287 0.011 0.000 0.932 93 K CB -0.008 32.498 32.500 0.010 0.000 0.715 93 K HN 0.669 nan 8.250 nan 0.000 0.437 94 D N 1.392 121.801 120.400 0.015 0.000 2.644 94 D HA -0.045 4.595 4.640 -0.000 0.000 0.252 94 D C -0.531 175.783 176.300 0.024 0.000 1.254 94 D CA 0.279 54.290 54.000 0.017 0.000 0.884 94 D CB -0.648 40.161 40.800 0.015 0.000 1.034 94 D HN -0.087 nan 8.370 nan 0.000 0.473 95 T N -0.006 114.564 114.554 0.026 0.000 2.922 95 T HA 0.412 4.761 4.350 -0.000 0.000 0.285 95 T C 0.584 175.308 174.700 0.040 0.000 1.005 95 T CA -0.729 61.394 62.100 0.038 0.000 1.061 95 T CB 1.460 70.349 68.868 0.036 0.000 1.007 95 T HN 0.289 nan 8.240 nan 0.000 0.502 96 S N 1.427 117.159 115.700 0.053 0.000 2.655 96 S HA 0.354 4.823 4.470 -0.000 0.000 0.265 96 S C 0.735 175.364 174.600 0.049 0.000 1.240 96 S CA -0.870 57.358 58.200 0.046 0.000 0.986 96 S CB 0.376 63.604 63.200 0.047 0.000 0.985 96 S HN 0.646 nan 8.310 nan 0.000 0.562 97 M N 0.938 120.560 119.600 0.035 0.000 2.530 97 M HA 0.215 4.695 4.480 -0.000 0.000 0.231 97 M C -0.456 175.857 176.300 0.022 0.000 1.180 97 M CA -0.134 55.186 55.300 0.032 0.000 0.985 97 M CB 0.031 32.644 32.600 0.022 0.000 1.623 97 M HN 0.466 nan 8.290 nan 0.000 0.475 98 V N 2.417 122.349 119.914 0.030 0.000 2.583 98 V HA -0.121 3.999 4.120 -0.000 0.000 0.302 98 V C 0.352 176.441 176.094 -0.007 0.000 1.033 98 V CA 0.670 62.966 62.300 -0.007 0.000 1.194 98 V CB -0.345 31.484 31.823 0.011 0.000 0.879 98 V HN 0.314 nan 8.190 nan 0.000 0.482 99 L N 6.364 127.491 121.223 -0.159 0.000 2.375 99 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 99 L C -0.468 176.076 176.870 -0.544 0.000 1.107 99 L CA -0.229 54.404 54.840 -0.345 0.000 0.806 99 L CB 0.738 42.398 42.059 -0.664 0.000 1.146 99 L HN 0.399 nan 8.230 nan 0.000 0.447 100 F N 1.411 120.825 119.950 -0.894 0.000 2.495 100 F HA 0.560 5.087 4.527 -0.000 0.000 0.327 100 F C -0.250 174.747 175.800 -1.339 0.000 1.103 100 F CA -0.493 56.919 58.000 -0.980 0.000 0.949 100 F CB 1.473 39.897 39.000 -0.960 0.000 1.142 100 F HN 0.082 nan 8.300 nan 0.000 0.457 101 F N 1.714 121.156 119.950 -0.846 0.000 2.492 101 F HA 0.733 5.260 4.527 -0.000 0.000 0.327 101 F C -0.422 174.999 175.800 -0.633 0.000 1.079 101 F CA -1.454 56.062 58.000 -0.806 0.000 0.967 101 F CB 1.411 39.677 39.000 -1.222 0.000 1.169 101 F HN -0.021 nan 8.300 nan 0.000 0.472 102 V N 1.533 121.404 119.914 -0.071 0.000 2.409 102 V HA 0.216 4.336 4.120 -0.000 0.000 0.291 102 V C -0.322 175.883 176.094 0.186 0.000 1.020 102 V CA -1.097 61.249 62.300 0.076 0.000 0.848 102 V CB 1.503 33.426 31.823 0.167 0.000 0.990 102 V HN 1.005 nan 8.190 nan 0.000 0.430 103 C N 6.389 125.862 119.300 0.288 0.000 2.651 103 C HA 0.272 4.732 4.460 -0.000 0.000 0.410 103 C C 1.603 176.711 174.990 0.197 0.000 1.372 103 C CA -0.169 59.029 59.018 0.300 0.000 1.707 103 C CB -1.237 26.701 27.740 0.331 0.000 2.501 103 C HN 0.915 nan 8.230 nan 0.000 0.598 104 L N 5.111 126.431 121.223 0.161 0.000 2.591 104 L HA 0.070 4.409 4.340 -0.000 0.000 0.228 104 L C 2.096 179.025 176.870 0.100 0.000 1.133 104 L CA 0.305 55.218 54.840 0.121 0.000 0.880 104 L CB -0.321 41.801 42.059 0.105 0.000 1.033 104 L HN 0.778 nan 8.230 nan 0.000 0.450 105 S N -0.177 115.586 115.700 0.105 0.000 2.452 105 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 105 S C 1.549 176.196 174.600 0.079 0.000 1.057 105 S CA 0.682 58.930 58.200 0.081 0.000 0.949 105 S CB 0.142 63.385 63.200 0.071 0.000 0.836 105 S HN 0.678 nan 8.310 nan 0.000 0.518 106 C N 2.247 121.606 119.300 0.098 0.000 3.000 106 C HA 0.551 5.011 4.460 -0.000 0.000 0.286 106 C C 1.012 176.083 174.990 0.136 0.000 1.343 106 C CA -0.495 58.580 59.018 0.095 0.000 1.742 106 C CB -1.313 26.469 27.740 0.070 0.000 2.200 106 C HN 0.597 nan 8.230 nan 0.000 0.621 107 S N -0.409 115.380 115.700 0.149 0.000 3.549 107 S HA -0.323 4.147 4.470 -0.000 0.000 0.366 107 S C -0.274 174.460 174.600 0.224 0.000 1.012 107 S CA 1.434 59.731 58.200 0.163 0.000 1.141 107 S CB -2.911 60.362 63.200 0.122 0.000 0.910 107 S HN 1.126 nan 8.310 nan 0.000 0.471 108 H N 1.018 120.186 119.070 0.163 0.000 2.517 108 H HA 0.666 5.222 4.556 -0.000 0.000 0.317 108 H C 0.279 175.770 175.328 0.272 0.000 1.080 108 H CA -0.837 55.332 56.048 0.201 0.000 1.301 108 H CB 0.478 30.343 29.762 0.172 0.000 1.425 108 H HN 0.501 nan 8.280 nan 0.000 0.471 109 I N 7.556 127.968 120.570 -0.263 0.000 2.352 109 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 109 I C -0.323 175.487 176.117 -0.512 0.000 1.036 109 I CA -0.324 60.818 61.300 -0.263 0.000 1.336 109 I CB -0.144 37.834 38.000 -0.036 0.000 1.407 109 I HN 0.430 nan 8.210 nan 0.000 0.497 110 F N 2.590 122.281 119.950 -0.432 0.000 2.679 110 F HA 0.904 5.431 4.527 -0.000 0.000 0.341 110 F C -0.405 175.175 175.800 -0.367 0.000 1.095 110 F CA -0.787 56.971 58.000 -0.403 0.000 1.004 110 F CB 1.445 40.334 39.000 -0.185 0.000 1.388 110 F HN 0.183 nan 8.300 nan 0.000 0.505 111 T N -0.288 114.132 114.554 -0.223 0.000 2.909 111 T HA 0.295 4.645 4.350 -0.000 0.000 0.299 111 T C 0.290 174.965 174.700 -0.041 0.000 1.073 111 T CA -0.194 61.671 62.100 -0.391 0.000 0.999 111 T CB 1.638 70.041 68.868 -0.775 0.000 1.098 111 T HN 0.818 nan 8.240 nan 0.000 0.477 112 S N 0.001 115.717 115.700 0.027 0.000 2.501 112 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 112 S C 0.565 175.148 174.600 -0.027 0.000 0.997 112 S CA -0.058 58.191 58.200 0.081 0.000 0.919 112 S CB -0.260 63.015 63.200 0.125 0.000 0.778 112 S HN 0.681 nan 8.310 nan 0.000 0.523 113 D N 2.375 122.716 120.400 -0.097 0.000 2.502 113 D HA 0.029 4.669 4.640 -0.000 0.000 0.249 113 D C 0.716 177.001 176.300 -0.026 0.000 1.188 113 D CA 0.458 54.418 54.000 -0.066 0.000 0.890 113 D CB 0.593 41.336 40.800 -0.094 0.000 1.140 113 D HN 0.431 nan 8.370 nan 0.000 0.505 114 Q N 2.335 122.128 119.800 -0.011 0.000 2.451 114 Q HA 0.014 4.354 4.340 -0.000 0.000 0.206 114 Q C 0.408 176.413 176.000 0.009 0.000 0.947 114 Q CA 0.546 56.348 55.803 -0.001 0.000 0.937 114 Q CB 0.428 29.165 28.738 -0.003 0.000 1.025 114 Q HN 0.316 nan 8.270 nan 0.000 0.511 115 K N 1.524 121.930 120.400 0.011 0.000 3.101 115 K HA 0.158 4.478 4.320 -0.000 0.000 0.229 115 K C -0.719 175.903 176.600 0.037 0.000 1.232 115 K CA -0.285 56.015 56.287 0.021 0.000 1.210 115 K CB 0.242 32.754 32.500 0.019 0.000 1.284 115 K HN 0.113 nan 8.250 nan 0.000 0.448 116 N N 1.989 120.719 118.700 0.050 0.000 2.434 116 N HA -0.029 4.711 4.740 -0.000 0.000 0.268 116 N C 0.424 175.976 175.510 0.069 0.000 1.256 116 N CA 0.602 53.709 53.050 0.094 0.000 0.914 116 N CB 1.033 39.597 38.487 0.129 0.000 1.088 116 N HN 0.258 nan 8.380 nan 0.000 0.478 117 K N 1.713 122.155 120.400 0.069 0.000 2.350 117 K HA 0.177 4.497 4.320 -0.000 0.000 0.196 117 K C 0.615 177.207 176.600 -0.014 0.000 1.084 117 K CA 0.177 56.481 56.287 0.028 0.000 0.967 117 K CB 0.594 33.111 32.500 0.028 0.000 0.950 117 K HN 0.325 nan 8.250 nan 0.000 0.512 118 R N 0.288 120.768 120.500 -0.034 0.000 2.553 118 R HA 0.229 4.569 4.340 -0.000 0.000 0.263 118 R C 0.536 176.574 176.300 -0.436 0.000 1.066 118 R CA 0.045 56.038 56.100 -0.178 0.000 1.135 118 R CB 1.164 31.386 30.300 -0.131 0.000 1.148 118 R HN -0.006 nan 8.270 nan 0.000 0.558 119 T N -0.133 114.147 114.554 -0.457 0.000 3.026 119 T HA 0.026 4.376 4.350 -0.000 0.000 0.245 119 T C 1.423 175.784 174.700 -0.565 0.000 1.004 119 T CA 0.398 62.230 62.100 -0.446 0.000 1.069 119 T CB 0.340 69.093 68.868 -0.191 0.000 1.005 119 T HN 0.470 nan 8.240 nan 0.000 0.472 120 Q N -0.273 119.265 119.800 -0.437 0.000 2.392 120 Q HA 0.337 4.677 4.340 -0.000 0.000 0.219 120 Q C 0.131 176.106 176.000 -0.043 0.000 0.895 120 Q CA 0.005 55.699 55.803 -0.181 0.000 0.929 120 Q CB 0.143 28.852 28.738 -0.048 0.000 1.077 120 Q HN 0.481 nan 8.270 nan 0.000 0.532 121 F N 0.003 120.020 119.950 0.111 0.000 2.825 121 F HA -0.326 4.201 4.527 -0.000 0.000 0.358 121 F C 0.740 176.623 175.800 0.138 0.000 0.639 121 F CA 0.353 58.452 58.000 0.164 0.000 1.153 121 F CB -2.232 36.911 39.000 0.240 0.000 1.610 121 F HN 0.007 nan 8.300 nan 0.000 0.305 122 S N 0.000 115.814 115.700 0.191 0.000 2.498 122 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 122 S CA 0.000 58.277 58.200 0.129 0.000 1.107 122 S CB 0.000 63.252 63.200 0.087 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517