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 2ans_1_B DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.158 174.990 0.281 0.000 1.270 1 C CA 0.000 59.201 59.018 0.305 0.000 1.963 1 C CB 0.000 27.829 27.740 0.148 0.000 2.134 2 D N 1.783 122.280 120.400 0.161 0.000 2.348 2 D HA 0.288 4.927 4.640 -0.002 0.000 0.211 2 D C 1.913 178.266 176.300 0.089 0.000 0.998 2 D CA 0.936 55.002 54.000 0.111 0.000 0.873 2 D CB 0.120 40.956 40.800 0.060 0.000 0.925 2 D HN 0.565 nan 8.370 nan 0.000 0.524 3 A N -0.278 122.551 122.820 0.015 0.000 2.209 3 A HA 0.019 4.338 4.320 -0.002 0.000 0.212 3 A C 1.057 178.492 177.584 -0.249 0.000 1.158 3 A CA 0.569 52.509 52.037 -0.162 0.000 0.742 3 A CB -0.516 18.281 19.000 -0.338 0.000 0.790 3 A HN 0.184 nan 8.150 nan 0.000 0.472 4 F N -1.027 118.994 119.950 0.118 0.000 2.717 4 F HA 0.171 4.696 4.527 -0.002 0.000 0.295 4 F C 0.890 176.874 175.800 0.308 0.000 1.117 4 F CA -0.238 57.843 58.000 0.134 0.000 1.361 4 F CB -0.004 39.002 39.000 0.009 0.000 1.112 4 F HN -0.174 nan 8.300 nan 0.000 0.594 5 V N 1.219 121.354 119.914 0.368 0.000 2.694 5 V HA 0.400 4.519 4.120 -0.002 0.000 0.306 5 V C 0.686 176.937 176.094 0.262 0.000 1.054 5 V CA 0.623 63.084 62.300 0.269 0.000 1.161 5 V CB -0.157 31.748 31.823 0.136 0.000 0.916 5 V HN 0.504 nan 8.190 nan 0.000 0.490 6 G N 3.504 112.407 108.800 0.172 0.000 2.340 6 G HA2 0.099 4.058 3.960 -0.002 0.000 0.527 6 G HA3 0.099 4.058 3.960 -0.002 0.000 0.527 6 G C -0.685 174.126 174.900 -0.148 0.000 1.381 6 G CA -0.548 44.499 45.100 -0.089 0.000 1.001 6 G HN 0.711 nan 8.290 nan 0.000 0.626 7 T N 0.609 114.987 114.554 -0.294 0.000 2.856 7 T HA 0.580 4.929 4.350 -0.002 0.000 0.292 7 T C -0.874 173.630 174.700 -0.327 0.000 0.980 7 T CA 0.454 62.465 62.100 -0.148 0.000 1.091 7 T CB 0.619 69.436 68.868 -0.085 0.000 0.936 7 T HN 0.481 nan 8.240 nan 0.000 0.503 8 W N 3.282 124.629 121.300 0.079 0.000 2.683 8 W HA 0.439 5.099 4.660 0.000 0.000 0.329 8 W C -0.013 176.677 176.519 0.285 0.000 1.037 8 W CA -1.126 56.316 57.345 0.162 0.000 1.232 8 W CB 1.108 30.647 29.460 0.131 0.000 1.390 8 W HN 0.494 nan 8.180 nan 0.000 0.465 9 K N 3.525 124.171 120.400 0.410 0.000 2.130 9 K HA 0.556 4.875 4.320 -0.002 0.000 0.268 9 K C -0.582 176.063 176.600 0.075 0.000 0.983 9 K CA -0.844 55.581 56.287 0.230 0.000 0.893 9 K CB 2.088 34.647 32.500 0.098 0.000 1.066 9 K HN 0.525 nan 8.250 nan 0.000 0.450 10 L N 5.191 126.295 121.223 -0.198 0.000 2.361 10 L HA 0.051 4.390 4.340 -0.002 0.000 0.278 10 L C 0.540 177.235 176.870 -0.291 0.000 1.113 10 L CA 0.123 54.595 54.840 -0.613 0.000 0.849 10 L CB 1.271 42.983 42.059 -0.579 0.000 1.155 10 L HN 0.855 nan 8.230 nan 0.000 0.452 11 V N 1.739 121.498 119.914 -0.259 0.000 3.645 11 V HA 0.359 4.478 4.120 -0.002 0.000 0.275 11 V C 0.600 176.620 176.094 -0.124 0.000 1.356 11 V CA 0.339 62.561 62.300 -0.130 0.000 1.051 11 V CB 0.536 32.324 31.823 -0.059 0.000 0.828 11 V HN 0.763 nan 8.190 nan 0.000 0.441 12 S N -0.665 114.932 115.700 -0.171 0.000 2.547 12 S HA 0.705 5.174 4.470 -0.002 0.000 0.270 12 S C -1.124 173.381 174.600 -0.158 0.000 1.150 12 S CA 0.246 58.370 58.200 -0.126 0.000 0.850 12 S CB 2.072 65.224 63.200 -0.079 0.000 1.118 12 S HN 0.762 nan 8.310 nan 0.000 0.461 13 S N 1.991 117.624 115.700 -0.112 0.000 2.572 13 S HA 0.602 5.071 4.470 -0.002 0.000 0.274 13 S C -2.053 172.530 174.600 -0.029 0.000 1.150 13 S CA -0.499 57.637 58.200 -0.106 0.000 0.944 13 S CB 1.214 64.326 63.200 -0.147 0.000 1.071 13 S HN 0.715 nan 8.310 nan 0.000 0.479 14 E N 2.742 122.945 120.200 0.004 0.000 2.263 14 E HA 0.400 4.749 4.350 -0.002 0.000 0.268 14 E C -0.557 176.089 176.600 0.076 0.000 0.884 14 E CA -0.790 55.630 56.400 0.032 0.000 0.766 14 E CB 1.341 31.048 29.700 0.012 0.000 1.196 14 E HN 0.825 nan 8.360 nan 0.000 0.416 15 N N 1.002 119.753 118.700 0.086 0.000 2.741 15 N HA -0.249 4.490 4.740 -0.002 0.000 0.250 15 N C 0.142 175.756 175.510 0.173 0.000 1.115 15 N CA 0.232 53.341 53.050 0.099 0.000 0.724 15 N CB -0.834 37.698 38.487 0.076 0.000 1.090 15 N HN 0.464 nan 8.380 nan 0.000 0.558 16 F N 1.043 121.006 119.950 0.022 0.000 2.259 16 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 16 F C 2.059 177.897 175.800 0.063 0.000 1.088 16 F CA 1.671 59.704 58.000 0.055 0.000 1.358 16 F CB -0.208 38.801 39.000 0.014 0.000 1.040 16 F HN 0.143 nan 8.300 nan 0.000 0.505 17 D N -0.320 120.060 120.400 -0.032 0.000 2.144 17 D HA -0.190 4.449 4.640 -0.002 0.000 0.200 17 D C 1.570 177.784 176.300 -0.142 0.000 0.978 17 D CA 1.752 55.659 54.000 -0.155 0.000 0.833 17 D CB -0.099 40.642 40.800 -0.098 0.000 0.961 17 D HN 0.335 nan 8.370 nan 0.000 0.470 18 D N -1.257 119.114 120.400 -0.048 0.000 2.144 18 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 18 D C 1.397 177.687 176.300 -0.017 0.000 0.984 18 D CA 0.773 54.760 54.000 -0.021 0.000 0.834 18 D CB -0.173 40.642 40.800 0.027 0.000 0.955 18 D HN 0.305 nan 8.370 nan 0.000 0.465 19 Y N 0.882 121.110 120.300 -0.120 0.000 2.163 19 Y HA -0.123 4.425 4.550 -0.002 0.000 0.288 19 Y C 1.969 177.761 175.900 -0.181 0.000 1.136 19 Y CA 1.324 59.355 58.100 -0.114 0.000 1.147 19 Y CB -0.193 38.223 38.460 -0.073 0.000 0.987 19 Y HN -0.083 nan 8.280 nan 0.000 0.509 20 M N 0.060 119.391 119.600 -0.449 0.000 2.175 20 M HA -0.204 4.275 4.480 -0.002 0.000 0.264 20 M C 2.344 178.455 176.300 -0.314 0.000 1.063 20 M CA 1.817 56.825 55.300 -0.487 0.000 1.119 20 M CB -0.365 31.923 32.600 -0.521 0.000 1.377 20 M HN 0.157 nan 8.290 nan 0.000 0.415 21 K N 0.556 120.818 120.400 -0.230 0.000 2.103 21 K HA -0.234 4.085 4.320 -0.002 0.000 0.207 21 K C 1.769 178.299 176.600 -0.117 0.000 1.048 21 K CA 1.686 57.890 56.287 -0.139 0.000 0.930 21 K CB 0.075 32.516 32.500 -0.098 0.000 0.716 21 K HN 0.102 nan 8.250 nan 0.000 0.444 22 E N 0.188 120.298 120.200 -0.150 0.000 2.072 22 E HA -0.117 4.231 4.350 -0.002 0.000 0.190 22 E C 1.732 178.266 176.600 -0.109 0.000 0.982 22 E CA 1.233 57.565 56.400 -0.114 0.000 0.803 22 E CB 0.088 29.730 29.700 -0.097 0.000 0.755 22 E HN 0.283 nan 8.360 nan 0.000 0.453 23 V N -2.832 116.950 119.914 -0.220 0.000 3.305 23 V HA 0.195 4.314 4.120 -0.002 0.000 0.269 23 V C 1.395 177.506 176.094 0.029 0.000 1.157 23 V CA 1.072 63.325 62.300 -0.078 0.000 1.157 23 V CB -0.628 31.016 31.823 -0.297 0.000 0.772 23 V HN 0.328 nan 8.190 nan 0.000 0.498 24 G N -0.471 108.309 108.800 -0.035 0.000 2.134 24 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.209 24 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.209 24 G C -0.069 174.819 174.900 -0.020 0.000 0.993 24 G CA -0.149 44.954 45.100 0.004 0.000 0.669 24 G HN 0.799 nan 8.290 nan 0.000 0.519 25 V N 0.926 120.796 119.914 -0.074 0.000 2.637 25 V HA 0.566 4.685 4.120 -0.002 0.000 0.296 25 V C 1.559 177.636 176.094 -0.028 0.000 1.046 25 V CA 0.276 62.537 62.300 -0.065 0.000 1.066 25 V CB 1.290 33.034 31.823 -0.133 0.000 0.968 25 V HN 0.779 nan 8.190 nan 0.000 0.483 26 G N 2.212 111.022 108.800 0.016 0.000 2.442 26 G HA2 0.202 4.161 3.960 -0.002 0.000 0.249 26 G HA3 0.202 4.161 3.960 -0.002 0.000 0.249 26 G C 0.399 175.355 174.900 0.093 0.000 1.263 26 G CA -0.229 44.911 45.100 0.067 0.000 0.846 26 G HN 0.692 nan 8.290 nan 0.000 0.555 27 F N 2.868 122.803 119.950 -0.025 0.000 2.085 27 F HA -0.312 4.214 4.527 -0.002 0.000 0.299 27 F C 2.545 178.333 175.800 -0.020 0.000 1.096 27 F CA 2.577 60.561 58.000 -0.027 0.000 1.227 27 F CB -0.184 38.806 39.000 -0.017 0.000 0.983 27 F HN 0.452 nan 8.300 nan 0.000 0.482 28 A N -0.409 122.619 122.820 0.346 0.000 1.841 28 A HA -0.189 4.130 4.320 -0.002 0.000 0.214 28 A C 2.242 179.888 177.584 0.103 0.000 1.195 28 A CA 2.639 54.816 52.037 0.234 0.000 0.611 28 A CB -1.635 17.472 19.000 0.179 0.000 0.835 28 A HN 0.520 nan 8.150 nan 0.000 0.443 29 T N -2.422 112.189 114.554 0.095 0.000 2.962 29 T HA -0.118 4.231 4.350 -0.002 0.000 0.270 29 T C 1.880 176.527 174.700 -0.089 0.000 1.088 29 T CA 1.335 63.491 62.100 0.093 0.000 1.127 29 T CB -0.299 68.685 68.868 0.194 0.000 0.883 29 T HN 0.459 nan 8.240 nan 0.000 0.493 30 R N 1.793 122.224 120.500 -0.114 0.000 2.148 30 R HA -0.012 4.327 4.340 -0.002 0.000 0.227 30 R C 2.434 178.590 176.300 -0.239 0.000 1.103 30 R CA 1.446 57.413 56.100 -0.221 0.000 0.983 30 R CB -0.087 30.078 30.300 -0.226 0.000 0.874 30 R HN 0.683 nan 8.270 nan 0.000 0.451 31 K N -1.085 119.197 120.400 -0.196 0.000 2.314 31 K HA 0.045 4.363 4.320 -0.002 0.000 0.198 31 K C 1.482 178.018 176.600 -0.107 0.000 1.045 31 K CA 0.766 56.956 56.287 -0.161 0.000 0.988 31 K CB 0.283 32.697 32.500 -0.144 0.000 0.783 31 K HN -0.058 nan 8.250 nan 0.000 0.484 32 V N 1.489 121.340 119.914 -0.106 0.000 2.407 32 V HA -0.067 4.052 4.120 -0.002 0.000 0.245 32 V C 2.520 178.480 176.094 -0.223 0.000 1.041 32 V CA 1.774 64.037 62.300 -0.061 0.000 1.040 32 V CB -0.286 31.594 31.823 0.094 0.000 0.671 32 V HN 0.530 nan 8.190 nan 0.000 0.455 33 A N 0.486 122.960 122.820 -0.577 0.000 2.066 33 A HA 0.041 4.360 4.320 -0.002 0.000 0.218 33 A C 2.258 179.741 177.584 -0.168 0.000 1.157 33 A CA 1.455 53.041 52.037 -0.751 0.000 0.670 33 A CB -0.769 17.597 19.000 -1.057 0.000 0.804 33 A HN 0.528 nan 8.150 nan 0.000 0.453 34 G N -1.125 107.617 108.800 -0.097 0.000 2.572 34 G HA2 0.019 3.978 3.960 -0.002 0.000 0.216 34 G HA3 0.019 3.978 3.960 -0.002 0.000 0.216 34 G C 1.360 176.265 174.900 0.008 0.000 1.133 34 G CA 0.674 45.797 45.100 0.039 0.000 0.791 34 G HN 0.485 nan 8.290 nan 0.000 0.538 35 M N 0.544 120.131 119.600 -0.022 0.000 2.441 35 M HA 0.320 4.799 4.480 -0.002 0.000 0.244 35 M C 1.270 177.573 176.300 0.005 0.000 1.122 35 M CA -0.198 55.098 55.300 -0.006 0.000 1.041 35 M CB 0.630 33.231 32.600 0.002 0.000 1.438 35 M HN 0.159 nan 8.290 nan 0.000 0.484 36 A N 1.468 124.294 122.820 0.010 0.000 2.371 36 A HA 0.361 4.680 4.320 -0.002 0.000 0.257 36 A C 0.017 177.601 177.584 0.000 0.000 1.089 36 A CA -0.269 51.791 52.037 0.038 0.000 0.794 36 A CB 0.396 19.456 19.000 0.099 0.000 1.029 36 A HN 0.155 nan 8.150 nan 0.000 0.488 37 K N 2.735 123.141 120.400 0.009 0.000 2.499 37 K HA 0.339 4.658 4.320 -0.002 0.000 0.215 37 K C -2.891 173.724 176.600 0.025 0.000 1.041 37 K CA -1.651 54.622 56.287 -0.024 0.000 1.031 37 K CB 0.533 33.019 32.500 -0.025 0.000 1.479 37 K HN 0.395 nan 8.250 nan 0.000 0.518 38 P HA 0.043 nan 4.420 nan 0.000 0.269 38 P C -0.467 176.964 177.300 0.219 0.000 1.217 38 P CA -0.013 63.172 63.100 0.143 0.000 0.783 38 P CB 0.601 32.408 31.700 0.179 0.000 0.898 39 N N 1.311 120.135 118.700 0.208 0.000 2.626 39 N HA 0.249 4.987 4.740 -0.002 0.000 0.249 39 N C -0.675 174.959 175.510 0.206 0.000 1.021 39 N CA -0.391 52.796 53.050 0.228 0.000 0.886 39 N CB 0.517 39.090 38.487 0.143 0.000 1.149 39 N HN 0.415 nan 8.380 nan 0.000 0.517 40 M N 4.329 124.067 119.600 0.231 0.000 2.194 40 M HA 0.288 4.767 4.480 -0.002 0.000 0.347 40 M C -1.005 175.412 176.300 0.196 0.000 1.439 40 M CA 0.125 55.476 55.300 0.085 0.000 1.131 40 M CB 0.119 32.566 32.600 -0.255 0.000 1.733 40 M HN 0.382 nan 8.290 nan 0.000 0.467 41 I N 7.239 127.896 120.570 0.146 0.000 2.354 41 I HA 0.347 4.515 4.170 -0.002 0.000 0.286 41 I C -0.578 175.619 176.117 0.134 0.000 1.007 41 I CA -0.433 60.960 61.300 0.155 0.000 1.167 41 I CB 0.902 38.954 38.000 0.087 0.000 1.320 41 I HN 0.628 nan 8.210 nan 0.000 0.458 42 I N 5.886 126.576 120.570 0.200 0.000 2.359 42 I HA 0.441 4.609 4.170 -0.002 0.000 0.294 42 I C 0.191 176.372 176.117 0.106 0.000 0.987 42 I CA -0.130 61.256 61.300 0.143 0.000 1.225 42 I CB 1.712 39.830 38.000 0.197 0.000 1.366 42 I HN 0.620 nan 8.210 nan 0.000 0.466 43 S N 4.897 120.615 115.700 0.030 0.000 2.607 43 S HA 0.835 5.304 4.470 -0.002 0.000 0.273 43 S C -1.025 173.546 174.600 -0.049 0.000 1.148 43 S CA -0.743 57.459 58.200 0.004 0.000 0.833 43 S CB 2.286 65.480 63.200 -0.009 0.000 1.130 43 S HN 0.279 nan 8.310 nan 0.000 0.470 44 V N 1.625 121.514 119.914 -0.042 0.000 2.876 44 V HA 0.701 4.820 4.120 -0.002 0.000 0.312 44 V C -0.998 175.059 176.094 -0.061 0.000 1.085 44 V CA -0.702 61.555 62.300 -0.071 0.000 0.945 44 V CB 2.052 33.850 31.823 -0.040 0.000 1.017 44 V HN 0.988 nan 8.190 nan 0.000 0.428 45 N N 2.019 120.672 118.700 -0.078 0.000 2.685 45 N HA 0.480 5.219 4.740 -0.002 0.000 0.252 45 N C 0.148 175.621 175.510 -0.062 0.000 1.261 45 N CA 0.920 53.933 53.050 -0.060 0.000 0.768 45 N CB 1.610 40.059 38.487 -0.063 0.000 1.304 45 N HN 1.170 nan 8.380 nan 0.000 0.536 46 G N 3.204 111.976 108.800 -0.047 0.000 2.527 46 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.268 46 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.268 46 G C 0.259 175.128 174.900 -0.052 0.000 1.175 46 G CA 0.593 45.668 45.100 -0.041 0.000 0.962 46 G HN 0.600 nan 8.290 nan 0.000 0.560 47 D N 0.647 121.015 120.400 -0.052 0.000 2.336 47 D HA 0.190 4.829 4.640 -0.002 0.000 0.229 47 D C 1.005 177.244 176.300 -0.103 0.000 1.061 47 D CA 0.190 54.156 54.000 -0.057 0.000 0.875 47 D CB 0.052 40.832 40.800 -0.034 0.000 0.904 47 D HN 0.452 nan 8.370 nan 0.000 0.525 48 L N 1.152 122.293 121.223 -0.136 0.000 2.272 48 L HA 0.350 4.689 4.340 -0.002 0.000 0.289 48 L C -0.806 175.877 176.870 -0.311 0.000 1.032 48 L CA -0.845 53.862 54.840 -0.222 0.000 0.810 48 L CB 1.980 43.933 42.059 -0.177 0.000 1.205 48 L HN -0.196 nan 8.230 nan 0.000 0.422 49 V N 3.176 122.749 119.914 -0.568 0.000 2.398 49 V HA 0.396 4.515 4.120 -0.002 0.000 0.286 49 V C 0.140 175.724 176.094 -0.851 0.000 1.026 49 V CA -0.406 61.483 62.300 -0.684 0.000 0.868 49 V CB 1.849 33.174 31.823 -0.831 0.000 0.982 49 V HN 0.721 nan 8.190 nan 0.000 0.443 50 T N 6.457 120.759 114.554 -0.420 0.000 2.779 50 T HA 0.646 4.995 4.350 -0.002 0.000 0.280 50 T C -0.317 174.328 174.700 -0.093 0.000 0.987 50 T CA -0.144 61.806 62.100 -0.250 0.000 0.966 50 T CB 0.924 69.708 68.868 -0.140 0.000 0.933 50 T HN 0.408 nan 8.240 nan 0.000 0.442 51 I N 3.542 124.129 120.570 0.027 0.000 2.420 51 I HA 0.417 4.586 4.170 -0.002 0.000 0.282 51 I C 0.079 176.242 176.117 0.077 0.000 1.019 51 I CA -0.733 60.619 61.300 0.087 0.000 1.130 51 I CB 1.307 39.410 38.000 0.171 0.000 1.262 51 I HN 0.351 nan 8.210 nan 0.000 0.454 52 R N 4.673 125.208 120.500 0.058 0.000 2.295 52 R HA 0.482 4.821 4.340 -0.002 0.000 0.324 52 R C -0.825 175.515 176.300 0.067 0.000 0.968 52 R CA -0.243 55.891 56.100 0.057 0.000 0.837 52 R CB 1.621 31.947 30.300 0.044 0.000 1.133 52 R HN 0.544 nan 8.270 nan 0.000 0.450 53 S N 3.467 119.210 115.700 0.072 0.000 2.448 53 S HA 0.255 4.724 4.470 -0.002 0.000 0.320 53 S C -0.944 173.712 174.600 0.093 0.000 1.071 53 S CA -0.693 57.560 58.200 0.089 0.000 1.113 53 S CB 0.768 64.025 63.200 0.095 0.000 0.972 53 S HN 0.729 nan 8.310 nan 0.000 0.465 54 E N 2.791 123.051 120.200 0.099 0.000 2.151 54 E HA 0.580 4.928 4.350 -0.002 0.000 0.275 54 E C -0.600 176.061 176.600 0.100 0.000 0.936 54 E CA -0.551 55.901 56.400 0.086 0.000 0.777 54 E CB 1.693 31.435 29.700 0.070 0.000 1.108 54 E HN 0.706 nan 8.360 nan 0.000 0.401 55 S N 0.076 115.836 115.700 0.099 0.000 2.643 55 S HA 0.235 4.703 4.470 -0.002 0.000 0.270 55 S C 0.798 175.463 174.600 0.107 0.000 1.166 55 S CA -0.424 57.845 58.200 0.116 0.000 0.815 55 S CB 1.125 64.423 63.200 0.164 0.000 1.139 55 S HN 0.489 nan 8.310 nan 0.000 0.472 56 T N -1.258 113.368 114.554 0.119 0.000 2.951 56 T HA 0.000 4.349 4.350 -0.002 0.000 0.268 56 T C 1.415 176.202 174.700 0.146 0.000 1.073 56 T CA 1.080 63.244 62.100 0.107 0.000 1.134 56 T CB -0.670 68.258 68.868 0.099 0.000 0.884 56 T HN 0.528 nan 8.240 nan 0.000 0.479 57 F N 2.337 122.312 119.950 0.041 0.000 2.084 57 F HA 0.349 4.874 4.527 -0.002 0.000 0.296 57 F C 0.764 176.588 175.800 0.041 0.000 1.111 57 F CA 0.569 58.596 58.000 0.045 0.000 1.224 57 F CB 0.053 39.089 39.000 0.060 0.000 0.991 57 F HN 0.144 nan 8.300 nan 0.000 0.471 58 K N -0.243 120.111 120.400 -0.077 0.000 2.610 58 K HA 0.191 4.510 4.320 -0.002 0.000 0.267 58 K C -1.816 174.777 176.600 -0.012 0.000 0.943 58 K CA -0.522 55.659 56.287 -0.177 0.000 0.862 58 K CB 0.857 33.111 32.500 -0.409 0.000 1.376 58 K HN 0.077 nan 8.250 nan 0.000 0.412 59 N N 2.011 120.700 118.700 -0.019 0.000 2.426 59 N HA 0.228 4.967 4.740 -0.002 0.000 0.257 59 N C -0.953 174.567 175.510 0.016 0.000 1.002 59 N CA -0.390 52.671 53.050 0.018 0.000 0.942 59 N CB 1.513 40.008 38.487 0.013 0.000 1.112 59 N HN 0.558 nan 8.380 nan 0.000 0.499 60 T N -0.772 113.806 114.554 0.041 0.000 2.942 60 T HA 0.527 4.875 4.350 -0.002 0.000 0.289 60 T C -0.640 174.092 174.700 0.053 0.000 1.044 60 T CA -0.860 61.267 62.100 0.045 0.000 1.023 60 T CB 2.409 71.312 68.868 0.059 0.000 1.123 60 T HN 0.459 nan 8.240 nan 0.000 0.512 61 E N 0.953 121.188 120.200 0.058 0.000 2.347 61 E HA 0.510 4.859 4.350 -0.002 0.000 0.285 61 E C -1.544 175.105 176.600 0.082 0.000 0.925 61 E CA -0.973 55.463 56.400 0.060 0.000 0.779 61 E CB 1.706 31.428 29.700 0.036 0.000 1.233 61 E HN 0.879 nan 8.360 nan 0.000 0.414 62 I N 0.330 120.967 120.570 0.112 0.000 2.499 62 I HA 0.620 4.789 4.170 -0.002 0.000 0.288 62 I C -0.941 175.239 176.117 0.105 0.000 1.048 62 I CA -0.685 60.709 61.300 0.158 0.000 1.062 62 I CB 2.238 40.409 38.000 0.286 0.000 1.238 62 I HN 0.196 nan 8.210 nan 0.000 0.426 63 S N 5.918 121.602 115.700 -0.026 0.000 2.472 63 S HA 0.898 5.367 4.470 -0.002 0.000 0.303 63 S C -0.778 173.647 174.600 -0.291 0.000 1.099 63 S CA -0.491 57.584 58.200 -0.210 0.000 1.077 63 S CB 1.282 64.385 63.200 -0.162 0.000 1.031 63 S HN 0.644 nan 8.310 nan 0.000 0.487 64 F N -0.143 119.562 119.950 -0.409 0.000 2.773 64 F HA 0.665 5.191 4.527 -0.002 0.000 0.314 64 F C -1.346 174.294 175.800 -0.267 0.000 1.160 64 F CA -1.333 56.345 58.000 -0.536 0.000 0.920 64 F CB 1.020 39.417 39.000 -1.006 0.000 1.323 64 F HN 0.209 nan 8.300 nan 0.000 0.457 65 K N 1.882 122.309 120.400 0.044 0.000 2.207 65 K HA 0.593 4.911 4.320 -0.002 0.000 0.255 65 K C -0.985 175.738 176.600 0.206 0.000 0.941 65 K CA -0.890 55.429 56.287 0.053 0.000 0.825 65 K CB 2.391 34.905 32.500 0.023 0.000 1.119 65 K HN 0.609 nan 8.250 nan 0.000 0.430 66 L N 1.490 122.814 121.223 0.168 0.000 2.525 66 L HA -0.044 4.295 4.340 -0.002 0.000 0.278 66 L C 1.450 178.391 176.870 0.120 0.000 1.218 66 L CA 0.882 55.823 54.840 0.167 0.000 0.878 66 L CB -0.056 42.068 42.059 0.108 0.000 1.127 66 L HN 1.103 nan 8.230 nan 0.000 0.492 67 G N 2.559 111.424 108.800 0.109 0.000 2.196 67 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.268 67 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.268 67 G C 0.085 175.041 174.900 0.093 0.000 0.975 67 G CA 0.197 45.345 45.100 0.081 0.000 0.648 67 G HN 0.409 nan 8.290 nan 0.000 0.538 68 V N 1.243 121.236 119.914 0.133 0.000 2.347 68 V HA 0.409 4.528 4.120 -0.002 0.000 0.280 68 V C 0.679 176.907 176.094 0.222 0.000 1.021 68 V CA -0.713 61.672 62.300 0.140 0.000 0.847 68 V CB 1.653 33.548 31.823 0.120 0.000 0.990 68 V HN 0.458 nan 8.190 nan 0.000 0.444 69 E N 4.763 125.057 120.200 0.156 0.000 2.452 69 E HA 0.205 4.554 4.350 -0.002 0.000 0.261 69 E C -1.007 175.736 176.600 0.237 0.000 0.987 69 E CA 0.021 56.499 56.400 0.131 0.000 0.926 69 E CB 0.474 30.199 29.700 0.043 0.000 0.934 69 E HN 0.570 nan 8.360 nan 0.000 0.452 70 F N 1.366 121.322 119.950 0.010 0.000 2.643 70 F HA 0.473 4.999 4.527 -0.002 0.000 0.314 70 F C -0.974 174.832 175.800 0.011 0.000 1.096 70 F CA -1.401 56.612 58.000 0.022 0.000 0.953 70 F CB 1.004 40.032 39.000 0.047 0.000 1.345 70 F HN 0.126 nan 8.300 nan 0.000 0.468 71 D N 1.620 122.096 120.400 0.127 0.000 2.210 71 D HA 0.271 4.910 4.640 -0.002 0.000 0.249 71 D C -1.015 175.324 176.300 0.064 0.000 1.078 71 D CA 0.124 54.133 54.000 0.014 0.000 0.875 71 D CB 1.923 42.757 40.800 0.057 0.000 1.175 71 D HN 0.753 nan 8.370 nan 0.000 0.440 72 E N 1.978 122.144 120.200 -0.057 0.000 2.314 72 E HA 0.399 4.748 4.350 -0.002 0.000 0.272 72 E C -1.179 175.402 176.600 -0.033 0.000 0.884 72 E CA -0.666 55.733 56.400 -0.001 0.000 0.753 72 E CB 1.673 31.326 29.700 -0.078 0.000 1.213 72 E HN 0.325 nan 8.360 nan 0.000 0.432 73 I N 4.143 124.712 120.570 -0.001 0.000 2.359 73 I HA 0.163 4.332 4.170 -0.002 0.000 0.284 73 I C 0.739 176.837 176.117 -0.032 0.000 1.018 73 I CA -0.579 60.704 61.300 -0.029 0.000 1.173 73 I CB 1.351 39.346 38.000 -0.010 0.000 1.326 73 I HN 0.573 nan 8.210 nan 0.000 0.462 74 T N 2.273 116.781 114.554 -0.077 0.000 2.680 74 T HA 0.185 4.534 4.350 -0.002 0.000 0.314 74 T C 1.433 176.124 174.700 -0.015 0.000 1.045 74 T CA 0.057 62.122 62.100 -0.059 0.000 1.025 74 T CB 1.216 70.001 68.868 -0.137 0.000 1.000 74 T HN 0.601 nan 8.240 nan 0.000 0.535 75 A N 1.026 123.871 122.820 0.042 0.000 1.972 75 A HA -0.053 4.266 4.320 -0.002 0.000 0.219 75 A C 1.849 179.497 177.584 0.107 0.000 1.169 75 A CA 1.537 53.630 52.037 0.094 0.000 0.635 75 A CB -0.832 18.305 19.000 0.229 0.000 0.810 75 A HN 0.980 nan 8.150 nan 0.000 0.446 76 D N -0.657 119.801 120.400 0.097 0.000 2.370 76 D HA 0.016 4.655 4.640 -0.002 0.000 0.230 76 D C -0.802 175.494 176.300 -0.006 0.000 1.143 76 D CA 0.258 54.311 54.000 0.088 0.000 0.834 76 D CB -0.724 40.105 40.800 0.048 0.000 0.944 76 D HN 0.392 nan 8.370 nan 0.000 0.504 77 D N 0.784 121.165 120.400 -0.031 0.000 2.697 77 D HA -0.184 4.455 4.640 -0.002 0.000 0.238 77 D C -0.302 175.948 176.300 -0.083 0.000 1.152 77 D CA 0.583 54.553 54.000 -0.050 0.000 0.666 77 D CB -0.841 39.941 40.800 -0.031 0.000 1.037 77 D HN 0.497 nan 8.370 nan 0.000 0.423 78 R N 0.638 121.046 120.500 -0.154 0.000 2.460 78 R HA 0.335 4.674 4.340 -0.002 0.000 0.303 78 R C 0.535 176.724 176.300 -0.184 0.000 0.968 78 R CA -0.661 55.293 56.100 -0.243 0.000 0.889 78 R CB 1.793 31.761 30.300 -0.554 0.000 1.123 78 R HN -0.047 nan 8.270 nan 0.000 0.455 79 K N 4.011 124.347 120.400 -0.107 0.000 2.244 79 K HA 0.182 4.501 4.320 -0.002 0.000 0.263 79 K C -0.325 176.257 176.600 -0.028 0.000 1.103 79 K CA -0.435 55.822 56.287 -0.050 0.000 0.966 79 K CB 0.472 32.971 32.500 -0.003 0.000 1.429 79 K HN 0.438 nan 8.250 nan 0.000 0.434 80 V N 0.142 120.007 119.914 -0.082 0.000 3.193 80 V HA 0.610 4.728 4.120 -0.002 0.000 0.320 80 V C -0.824 175.218 176.094 -0.087 0.000 1.112 80 V CA -0.952 61.325 62.300 -0.039 0.000 1.026 80 V CB 1.706 33.459 31.823 -0.116 0.000 1.128 80 V HN 0.435 nan 8.190 nan 0.000 0.452 81 K N 1.790 122.141 120.400 -0.083 0.000 2.358 81 K HA 0.620 4.939 4.320 -0.002 0.000 0.260 81 K C -0.863 175.571 176.600 -0.276 0.000 0.956 81 K CA -0.111 56.076 56.287 -0.166 0.000 0.834 81 K CB 1.775 34.230 32.500 -0.074 0.000 1.102 81 K HN 0.862 nan 8.250 nan 0.000 0.431 82 S N 2.623 117.964 115.700 -0.598 0.000 2.578 82 S HA 0.674 5.143 4.470 -0.002 0.000 0.301 82 S C -0.144 174.132 174.600 -0.540 0.000 1.091 82 S CA -0.730 57.053 58.200 -0.695 0.000 1.032 82 S CB 1.251 63.774 63.200 -1.128 0.000 1.064 82 S HN 0.411 nan 8.310 nan 0.000 0.508 83 I N 2.454 122.877 120.570 -0.245 0.000 2.534 83 I HA 0.423 4.592 4.170 -0.002 0.000 0.286 83 I C -1.225 174.862 176.117 -0.052 0.000 1.094 83 I CA -0.288 60.980 61.300 -0.053 0.000 1.055 83 I CB 1.469 39.452 38.000 -0.028 0.000 1.225 83 I HN 0.411 nan 8.210 nan 0.000 0.435 84 I N 5.488 126.047 120.570 -0.017 0.000 2.378 84 I HA 0.489 4.658 4.170 -0.002 0.000 0.291 84 I C 0.144 176.261 176.117 -0.000 0.000 0.992 84 I CA -0.310 60.932 61.300 -0.097 0.000 1.154 84 I CB 2.140 39.931 38.000 -0.349 0.000 1.315 84 I HN 0.611 nan 8.210 nan 0.000 0.448 85 T N 3.567 118.114 114.554 -0.012 0.000 2.907 85 T HA 0.567 4.916 4.350 -0.002 0.000 0.290 85 T C -0.608 174.094 174.700 0.003 0.000 1.066 85 T CA -0.862 61.247 62.100 0.015 0.000 1.012 85 T CB 1.969 70.845 68.868 0.014 0.000 1.184 85 T HN 0.380 nan 8.240 nan 0.000 0.522 86 L N 2.027 123.264 121.223 0.023 0.000 2.314 86 L HA 0.393 4.732 4.340 -0.002 0.000 0.275 86 L C -0.594 176.296 176.870 0.033 0.000 1.068 86 L CA -0.444 54.414 54.840 0.031 0.000 0.894 86 L CB 0.368 42.460 42.059 0.055 0.000 1.275 86 L HN 0.753 nan 8.230 nan 0.000 0.432 87 D N 3.076 123.491 120.400 0.025 0.000 2.344 87 D HA 0.287 4.925 4.640 -0.002 0.000 0.239 87 D C 0.854 177.174 176.300 0.033 0.000 1.064 87 D CA 0.129 54.143 54.000 0.024 0.000 0.829 87 D CB 1.962 42.770 40.800 0.013 0.000 1.129 87 D HN 0.669 nan 8.370 nan 0.000 0.506 88 G N 2.901 111.721 108.800 0.034 0.000 2.305 88 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.287 88 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.287 88 G C 1.101 176.031 174.900 0.051 0.000 1.036 88 G CA 0.739 45.860 45.100 0.035 0.000 0.887 88 G HN 1.416 nan 8.290 nan 0.000 0.505 89 G N -2.018 106.822 108.800 0.068 0.000 2.234 89 G HA2 0.128 4.087 3.960 -0.002 0.000 0.260 89 G HA3 0.128 4.087 3.960 -0.002 0.000 0.260 89 G C 0.857 175.864 174.900 0.178 0.000 0.987 89 G CA 1.401 46.561 45.100 0.101 0.000 0.625 89 G HN 2.340 nan 8.290 nan 0.000 0.532 90 A N -0.371 122.532 122.820 0.138 0.000 2.282 90 A HA 0.811 5.130 4.320 -0.002 0.000 0.319 90 A C -0.149 177.457 177.584 0.037 0.000 1.121 90 A CA -0.491 51.643 52.037 0.161 0.000 0.836 90 A CB 1.140 20.191 19.000 0.084 0.000 1.146 90 A HN 0.923 nan 8.150 nan 0.000 0.494 91 L N 2.315 123.460 121.223 -0.129 0.000 2.302 91 L HA 0.342 4.681 4.340 -0.002 0.000 0.285 91 L C -0.421 176.353 176.870 -0.160 0.000 1.090 91 L CA 0.293 54.971 54.840 -0.270 0.000 0.866 91 L CB 0.581 42.255 42.059 -0.641 0.000 1.244 91 L HN 0.386 nan 8.230 nan 0.000 0.435 92 V N 4.537 124.397 119.914 -0.091 0.000 2.432 92 V HA 0.361 4.479 4.120 -0.002 0.000 0.275 92 V C 0.116 176.160 176.094 -0.083 0.000 1.043 92 V CA -0.589 61.670 62.300 -0.069 0.000 0.925 92 V CB 1.329 33.131 31.823 -0.034 0.000 0.985 92 V HN 0.732 nan 8.190 nan 0.000 0.466 93 Q N 4.245 123.991 119.800 -0.089 0.000 2.331 93 Q HA 0.645 4.984 4.340 -0.002 0.000 0.267 93 Q C -1.742 174.221 176.000 -0.062 0.000 1.006 93 Q CA -0.519 55.222 55.803 -0.103 0.000 0.818 93 Q CB 2.108 30.764 28.738 -0.136 0.000 1.276 93 Q HN 0.572 nan 8.270 nan 0.000 0.450 94 V N 4.632 124.508 119.914 -0.064 0.000 2.409 94 V HA 0.327 4.446 4.120 -0.002 0.000 0.291 94 V C -0.596 175.473 176.094 -0.043 0.000 1.020 94 V CA -0.645 61.640 62.300 -0.026 0.000 0.848 94 V CB 1.525 33.339 31.823 -0.016 0.000 0.990 94 V HN 0.827 nan 8.190 nan 0.000 0.430 95 Q N 4.044 123.858 119.800 0.024 0.000 2.293 95 Q HA 0.599 4.938 4.340 -0.002 0.000 0.261 95 Q C -0.954 175.178 176.000 0.221 0.000 0.960 95 Q CA -0.631 55.196 55.803 0.040 0.000 0.882 95 Q CB 2.605 31.347 28.738 0.007 0.000 1.275 95 Q HN 0.586 nan 8.270 nan 0.000 0.445 96 K N 2.515 123.033 120.400 0.196 0.000 2.397 96 K HA 0.568 4.887 4.320 -0.002 0.000 0.253 96 K C -1.541 175.268 176.600 0.348 0.000 0.932 96 K CA -0.645 55.781 56.287 0.231 0.000 0.795 96 K CB 1.597 34.133 32.500 0.060 0.000 1.159 96 K HN 0.639 nan 8.250 nan 0.000 0.424 97 W N 1.786 123.056 121.300 -0.050 0.000 3.624 97 W HA 0.290 4.949 4.660 -0.001 0.000 0.312 97 W C -1.355 175.143 176.519 -0.035 0.000 1.203 97 W CA -0.780 56.539 57.345 -0.043 0.000 1.225 97 W CB 0.653 30.087 29.460 -0.043 0.000 1.321 97 W HN 0.535 nan 8.180 nan 0.000 0.506 98 D N 3.227 123.577 120.400 -0.083 0.000 2.697 98 D HA -0.144 4.494 4.640 -0.002 0.000 0.235 98 D C 1.478 177.614 176.300 -0.274 0.000 1.167 98 D CA 2.626 56.526 54.000 -0.166 0.000 0.656 98 D CB -1.267 39.449 40.800 -0.141 0.000 1.025 98 D HN 1.690 nan 8.370 nan 0.000 0.419 99 G N -0.799 107.869 108.800 -0.219 0.000 2.220 99 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.269 99 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.269 99 G C 0.504 175.218 174.900 -0.311 0.000 0.977 99 G CA 1.105 46.077 45.100 -0.212 0.000 0.634 99 G HN 0.545 nan 8.290 nan 0.000 0.539 100 K N 0.039 120.103 120.400 -0.561 0.000 2.090 100 K HA 0.700 5.018 4.320 -0.002 0.000 0.249 100 K C -0.147 176.075 176.600 -0.631 0.000 0.995 100 K CA 0.055 55.886 56.287 -0.761 0.000 0.914 100 K CB 1.632 33.323 32.500 -1.349 0.000 1.057 100 K HN 0.173 nan 8.250 nan 0.000 0.462 101 S N 0.097 115.561 115.700 -0.392 0.000 2.535 101 S HA 0.392 4.861 4.470 -0.002 0.000 0.272 101 S C -1.671 173.003 174.600 0.124 0.000 1.149 101 S CA -0.580 57.600 58.200 -0.034 0.000 0.888 101 S CB 1.799 64.983 63.200 -0.028 0.000 1.110 101 S HN 0.545 nan 8.310 nan 0.000 0.463 102 T N 1.701 116.431 114.554 0.293 0.000 2.916 102 T HA 0.734 5.083 4.350 -0.002 0.000 0.305 102 T C -1.017 173.794 174.700 0.185 0.000 1.119 102 T CA -0.217 62.054 62.100 0.285 0.000 1.008 102 T CB 1.517 70.646 68.868 0.436 0.000 1.129 102 T HN 0.910 nan 8.240 nan 0.000 0.480 103 T N 2.455 117.090 114.554 0.134 0.000 2.807 103 T HA 0.732 5.081 4.350 -0.002 0.000 0.279 103 T C -0.446 174.267 174.700 0.023 0.000 0.993 103 T CA -0.756 61.380 62.100 0.059 0.000 0.970 103 T CB 0.525 69.411 68.868 0.029 0.000 0.950 103 T HN 0.536 nan 8.240 nan 0.000 0.441 104 I N 3.091 123.655 120.570 -0.010 0.000 2.355 104 I HA 0.419 4.588 4.170 -0.002 0.000 0.288 104 I C 0.082 176.160 176.117 -0.065 0.000 0.999 104 I CA -0.851 60.419 61.300 -0.050 0.000 1.163 104 I CB 1.760 39.735 38.000 -0.041 0.000 1.316 104 I HN 0.598 nan 8.210 nan 0.000 0.454 105 K N 7.542 127.902 120.400 -0.067 0.000 2.367 105 K HA 0.481 4.800 4.320 -0.002 0.000 0.263 105 K C -0.698 175.863 176.600 -0.064 0.000 1.000 105 K CA -0.676 55.575 56.287 -0.059 0.000 0.891 105 K CB 0.894 33.373 32.500 -0.034 0.000 1.117 105 K HN 0.562 nan 8.250 nan 0.000 0.443 106 R N 4.369 124.814 120.500 -0.092 0.000 2.215 106 R HA 0.212 4.551 4.340 -0.002 0.000 0.336 106 R C -0.647 175.706 176.300 0.088 0.000 0.996 106 R CA -0.557 55.493 56.100 -0.083 0.000 0.847 106 R CB 1.155 31.321 30.300 -0.223 0.000 1.127 106 R HN 0.610 nan 8.270 nan 0.000 0.465 107 K N 1.621 122.101 120.400 0.133 0.000 2.443 107 K HA 0.516 4.835 4.320 -0.002 0.000 0.251 107 K C -0.586 176.039 176.600 0.041 0.000 0.972 107 K CA -1.231 55.168 56.287 0.186 0.000 0.833 107 K CB 1.943 34.492 32.500 0.082 0.000 1.317 107 K HN 0.109 nan 8.250 nan 0.000 0.441 108 R N 1.507 121.962 120.500 -0.075 0.000 2.229 108 R HA 0.203 4.542 4.340 -0.002 0.000 0.328 108 R C -1.024 175.232 176.300 -0.074 0.000 1.009 108 R CA -0.530 55.468 56.100 -0.169 0.000 0.864 108 R CB 0.721 30.835 30.300 -0.310 0.000 1.085 108 R HN 0.737 nan 8.270 nan 0.000 0.453 109 D N 2.178 122.552 120.400 -0.042 0.000 2.456 109 D HA 0.311 4.950 4.640 -0.002 0.000 0.287 109 D C 0.815 177.116 176.300 0.002 0.000 1.186 109 D CA 0.360 54.352 54.000 -0.014 0.000 0.916 109 D CB 0.522 41.320 40.800 -0.004 0.000 1.029 109 D HN 0.777 nan 8.370 nan 0.000 0.498 110 G N 3.311 112.111 108.800 -0.000 0.000 2.596 110 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.258 110 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.258 110 G C 0.626 175.550 174.900 0.040 0.000 1.207 110 G CA 0.266 45.375 45.100 0.015 0.000 0.954 110 G HN 0.451 nan 8.290 nan 0.000 0.551 111 D N 1.744 122.181 120.400 0.061 0.000 2.339 111 D HA 0.103 4.742 4.640 -0.002 0.000 0.217 111 D C 0.900 177.316 176.300 0.193 0.000 1.050 111 D CA 1.155 55.217 54.000 0.102 0.000 0.856 111 D CB 0.005 40.846 40.800 0.069 0.000 0.922 111 D HN 0.893 nan 8.370 nan 0.000 0.518 112 K N 0.040 120.531 120.400 0.151 0.000 2.295 112 K HA 0.546 4.865 4.320 -0.002 0.000 0.239 112 K C -1.088 175.533 176.600 0.035 0.000 0.991 112 K CA -1.170 55.225 56.287 0.180 0.000 0.845 112 K CB 2.272 34.841 32.500 0.115 0.000 1.197 112 K HN -0.057 nan 8.250 nan 0.000 0.441 113 L N 1.777 122.960 121.223 -0.068 0.000 2.294 113 L HA 0.323 4.662 4.340 -0.002 0.000 0.283 113 L C -1.392 175.436 176.870 -0.070 0.000 1.015 113 L CA -0.537 54.119 54.840 -0.307 0.000 0.831 113 L CB 1.634 43.131 42.059 -0.936 0.000 1.217 113 L HN 0.517 nan 8.230 nan 0.000 0.420 114 V N 5.595 125.483 119.914 -0.045 0.000 2.472 114 V HA 0.566 4.685 4.120 -0.002 0.000 0.290 114 V C -0.330 175.759 176.094 -0.007 0.000 1.037 114 V CA -0.657 61.647 62.300 0.005 0.000 0.908 114 V CB 1.765 33.589 31.823 0.001 0.000 0.985 114 V HN 0.496 nan 8.190 nan 0.000 0.454 115 V N 4.039 123.960 119.914 0.012 0.000 2.443 115 V HA 0.425 4.543 4.120 -0.002 0.000 0.293 115 V C -0.292 175.778 176.094 -0.041 0.000 1.021 115 V CA -0.627 61.659 62.300 -0.023 0.000 0.848 115 V CB 1.634 33.453 31.823 -0.007 0.000 0.998 115 V HN 0.926 nan 8.190 nan 0.000 0.424 116 E N 3.397 123.562 120.200 -0.059 0.000 2.102 116 E HA 0.384 4.733 4.350 -0.002 0.000 0.263 116 E C -1.136 175.383 176.600 -0.135 0.000 0.894 116 E CA -0.453 55.900 56.400 -0.078 0.000 0.746 116 E CB 1.485 31.157 29.700 -0.047 0.000 1.129 116 E HN 0.674 nan 8.360 nan 0.000 0.416 117 C N 3.585 122.732 119.300 -0.255 0.000 2.285 117 C HA 0.476 4.935 4.460 -0.002 0.000 0.335 117 C C 0.276 175.000 174.990 -0.444 0.000 1.267 117 C CA -0.781 57.930 59.018 -0.511 0.000 1.762 117 C CB -0.221 26.852 27.740 -1.111 0.000 2.365 117 C HN 0.437 nan 8.230 nan 0.000 0.527 118 V N 4.960 124.800 119.914 -0.125 0.000 2.604 118 V HA 0.675 4.794 4.120 -0.002 0.000 0.305 118 V C -0.279 175.999 176.094 0.306 0.000 1.043 118 V CA -0.402 61.951 62.300 0.088 0.000 0.888 118 V CB 1.740 33.593 31.823 0.050 0.000 0.995 118 V HN 0.846 nan 8.190 nan 0.000 0.429 119 M N 4.678 124.478 119.600 0.334 0.000 2.134 119 M HA 0.499 4.978 4.480 -0.002 0.000 0.249 119 M C -0.564 175.809 176.300 0.123 0.000 0.955 119 M CA -0.381 55.068 55.300 0.249 0.000 1.037 119 M CB 0.684 33.412 32.600 0.213 0.000 2.110 119 M HN 0.602 nan 8.290 nan 0.000 0.449 120 K N 4.163 124.608 120.400 0.075 0.000 4.838 120 K HA -0.175 4.144 4.320 -0.002 0.000 0.300 120 K C 0.795 177.419 176.600 0.040 0.000 0.861 120 K CA 1.028 57.336 56.287 0.035 0.000 0.929 120 K CB -1.804 30.699 32.500 0.005 0.000 1.772 120 K HN 1.364 nan 8.250 nan 0.000 0.422 121 G N -0.145 108.681 108.800 0.044 0.000 4.365 121 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.214 121 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.214 121 G C 0.235 175.168 174.900 0.055 0.000 1.450 121 G CA -0.073 45.050 45.100 0.039 0.000 0.937 121 G HN 0.868 nan 8.290 nan 0.000 0.625 122 V N 3.319 123.277 119.914 0.073 0.000 2.599 122 V HA 0.544 4.663 4.120 -0.002 0.000 0.300 122 V C 0.168 176.336 176.094 0.124 0.000 1.034 122 V CA 1.507 63.863 62.300 0.094 0.000 1.115 122 V CB 1.060 32.944 31.823 0.102 0.000 0.934 122 V HN 0.852 nan 8.190 nan 0.000 0.485 123 T N 6.086 120.689 114.554 0.082 0.000 2.841 123 T HA 0.401 4.750 4.350 -0.002 0.000 0.285 123 T C -0.455 174.262 174.700 0.027 0.000 0.991 123 T CA -0.230 61.894 62.100 0.038 0.000 0.966 123 T CB 1.423 70.300 68.868 0.015 0.000 0.962 123 T HN 0.882 nan 8.240 nan 0.000 0.438 124 S N 2.040 117.719 115.700 -0.035 0.000 2.608 124 S HA 0.738 5.207 4.470 -0.002 0.000 0.291 124 S C -0.602 173.979 174.600 -0.030 0.000 1.146 124 S CA -0.433 57.776 58.200 0.014 0.000 1.043 124 S CB 0.775 64.025 63.200 0.083 0.000 1.037 124 S HN 0.664 nan 8.310 nan 0.000 0.520 125 T N 4.508 119.061 114.554 -0.002 0.000 2.949 125 T HA 0.463 4.812 4.350 -0.002 0.000 0.300 125 T C -1.017 173.658 174.700 -0.042 0.000 0.988 125 T CA -0.642 61.444 62.100 -0.024 0.000 0.993 125 T CB 0.821 69.680 68.868 -0.014 0.000 0.984 125 T HN 0.611 nan 8.240 nan 0.000 0.442 126 R N 1.731 122.201 120.500 -0.051 0.000 2.439 126 R HA 0.670 5.009 4.340 -0.002 0.000 0.310 126 R C -0.839 175.453 176.300 -0.013 0.000 0.955 126 R CA -0.895 55.149 56.100 -0.093 0.000 0.853 126 R CB 2.301 32.516 30.300 -0.143 0.000 1.171 126 R HN 0.449 nan 8.270 nan 0.000 0.449 127 V N 4.386 124.250 119.914 -0.084 0.000 2.398 127 V HA 0.470 4.589 4.120 -0.002 0.000 0.286 127 V C -1.143 174.900 176.094 -0.085 0.000 1.026 127 V CA -0.388 61.909 62.300 -0.005 0.000 0.868 127 V CB 0.743 32.563 31.823 -0.005 0.000 0.982 127 V HN 0.594 nan 8.190 nan 0.000 0.443 128 Y N 3.889 124.188 120.300 -0.001 0.000 2.480 128 Y HA 0.724 5.273 4.550 -0.002 0.000 0.323 128 Y C 0.476 176.516 175.900 0.233 0.000 1.267 128 Y CA -0.633 57.530 58.100 0.106 0.000 1.336 128 Y CB 1.205 39.730 38.460 0.109 0.000 1.361 128 Y HN 0.749 nan 8.280 nan 0.000 0.518 129 E N 0.443 120.961 120.200 0.531 0.000 2.352 129 E HA 0.306 4.655 4.350 -0.002 0.000 0.280 129 E C -1.308 175.480 176.600 0.313 0.000 0.930 129 E CA -0.896 55.751 56.400 0.413 0.000 0.765 129 E CB 1.337 31.142 29.700 0.175 0.000 1.219 129 E HN 0.601 nan 8.360 nan 0.000 0.434 130 R N 1.318 121.808 120.500 -0.018 0.000 2.583 130 R HA 0.165 4.504 4.340 -0.002 0.000 0.274 130 R C 0.106 176.295 176.300 -0.184 0.000 0.998 130 R CA 0.653 56.491 56.100 -0.437 0.000 1.081 130 R CB 0.552 30.551 30.300 -0.501 0.000 0.940 130 R HN 0.476 nan 8.270 nan 0.000 0.413 131 A N 0.000 122.702 122.820 -0.196 0.000 2.254 131 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 131 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 131 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486