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 1b9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KQFTKcELSQ LLKDIDGYGG IALPELIcTM FHTSGYDTQA IVENDESTEY DATA SEQUENCE GLFQISNKLW cKSSQVPQSR NIcDIScDKF LDDDITDDIM cAKKILDIKG DATA SEQUENCE IDYWLAHKAL cTEKLEQWLc EKL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.414 176.600 -0.310 0.000 0.988 1 K CA 0.000 56.124 56.287 -0.272 0.000 0.838 1 K CB 0.000 32.212 32.500 -0.481 0.000 1.064 2 Q N 4.281 123.930 119.800 -0.252 0.000 2.368 2 Q HA 0.349 4.691 4.340 0.003 0.000 0.263 2 Q C -1.040 174.890 176.000 -0.117 0.000 1.009 2 Q CA -0.402 55.341 55.803 -0.101 0.000 0.818 2 Q CB 0.395 29.124 28.738 -0.016 0.000 1.239 2 Q HN 0.352 nan 8.270 nan 0.000 0.464 3 F N 1.491 121.489 119.950 0.081 0.000 2.380 3 F HA 0.341 4.869 4.527 0.003 0.000 0.325 3 F C 1.496 177.309 175.800 0.023 0.000 1.136 3 F CA -0.132 57.873 58.000 0.009 0.000 1.171 3 F CB 0.959 39.912 39.000 -0.078 0.000 1.230 3 F HN 0.521 nan 8.300 nan 0.000 0.554 4 T N -1.762 112.894 114.554 0.170 0.000 2.902 4 T HA 0.232 4.584 4.350 0.003 0.000 0.280 4 T C 1.085 175.681 174.700 -0.173 0.000 0.992 4 T CA -0.846 61.290 62.100 0.059 0.000 1.015 4 T CB 1.375 70.272 68.868 0.047 0.000 1.044 4 T HN 0.728 nan 8.240 nan 0.000 0.520 5 K N -0.132 120.148 120.400 -0.200 0.000 2.044 5 K HA -0.133 4.189 4.320 0.003 0.000 0.210 5 K C 2.087 178.574 176.600 -0.190 0.000 1.049 5 K CA 1.755 57.864 56.287 -0.297 0.000 0.927 5 K CB -0.592 31.873 32.500 -0.058 0.000 0.713 5 K HN 0.741 nan 8.250 nan 0.000 0.443 6 c N 0.958 119.499 118.600 -0.098 0.000 2.450 6 c HA 0.005 4.576 4.570 0.003 0.000 0.279 6 c C 2.367 176.408 174.090 -0.081 0.000 1.335 6 c CA 0.427 56.712 56.329 -0.072 0.000 1.749 6 c CB -0.651 41.836 42.510 -0.039 0.000 1.963 6 c HN 0.584 nan 8.230 nan 0.000 0.501 7 E N 0.373 120.534 120.200 -0.066 0.000 2.051 7 E HA -0.189 4.162 4.350 0.003 0.000 0.192 7 E C 2.114 178.603 176.600 -0.186 0.000 0.991 7 E CA 1.020 57.390 56.400 -0.049 0.000 0.799 7 E CB -0.164 29.598 29.700 0.104 0.000 0.748 7 E HN 0.610 nan 8.360 nan 0.000 0.449 8 L N 0.264 121.306 121.223 -0.302 0.000 2.093 8 L HA -0.161 4.181 4.340 0.003 0.000 0.208 8 L C 2.650 179.356 176.870 -0.274 0.000 1.085 8 L CA 0.721 55.297 54.840 -0.440 0.000 0.755 8 L CB -0.232 41.514 42.059 -0.522 0.000 0.904 8 L HN 0.144 nan 8.230 nan 0.000 0.435 9 S N -0.811 114.771 115.700 -0.197 0.000 2.370 9 S HA -0.242 4.229 4.470 0.003 0.000 0.226 9 S C 1.953 176.493 174.600 -0.101 0.000 1.033 9 S CA 1.333 59.460 58.200 -0.122 0.000 1.011 9 S CB -0.042 63.109 63.200 -0.080 0.000 0.852 9 S HN 0.416 nan 8.310 nan 0.000 0.457 10 Q N 0.266 120.006 119.800 -0.100 0.000 2.079 10 Q HA 0.016 4.358 4.340 0.003 0.000 0.200 10 Q C 2.327 178.275 176.000 -0.087 0.000 0.974 10 Q CA 1.108 56.867 55.803 -0.074 0.000 0.840 10 Q CB -0.403 28.302 28.738 -0.054 0.000 0.898 10 Q HN 0.550 nan 8.270 nan 0.000 0.430 11 L N 0.018 121.159 121.223 -0.137 0.000 2.156 11 L HA -0.110 4.232 4.340 0.003 0.000 0.208 11 L C 1.973 178.776 176.870 -0.112 0.000 1.095 11 L CA 0.718 55.475 54.840 -0.139 0.000 0.770 11 L CB -0.105 41.810 42.059 -0.240 0.000 0.914 11 L HN 0.136 nan 8.230 nan 0.000 0.439 12 L N -0.186 120.964 121.223 -0.121 0.000 2.607 12 L HA 0.008 4.350 4.340 0.003 0.000 0.228 12 L C 2.317 179.152 176.870 -0.057 0.000 1.123 12 L CA -0.039 54.751 54.840 -0.084 0.000 0.890 12 L CB -0.312 41.694 42.059 -0.089 0.000 1.103 12 L HN 0.273 nan 8.230 nan 0.000 0.468 13 K N -0.253 120.115 120.400 -0.053 0.000 2.113 13 K HA -0.246 4.076 4.320 0.003 0.000 0.208 13 K C 0.855 177.444 176.600 -0.018 0.000 1.047 13 K CA 1.947 58.215 56.287 -0.033 0.000 0.928 13 K CB -0.191 32.292 32.500 -0.029 0.000 0.716 13 K HN 0.167 nan 8.250 nan 0.000 0.446 14 D N 1.259 121.648 120.400 -0.020 0.000 2.347 14 D HA -0.018 4.624 4.640 0.003 0.000 0.215 14 D C 1.765 178.070 176.300 0.008 0.000 0.976 14 D CA 0.723 54.720 54.000 -0.005 0.000 0.884 14 D CB 0.064 40.859 40.800 -0.008 0.000 0.915 14 D HN 0.587 nan 8.370 nan 0.000 0.526 15 I N -1.616 118.949 120.570 -0.009 0.000 3.684 15 I HA 0.063 4.235 4.170 0.003 0.000 0.304 15 I C 0.215 176.366 176.117 0.058 0.000 1.278 15 I CA -0.135 61.171 61.300 0.009 0.000 1.272 15 I CB 0.036 37.990 38.000 -0.077 0.000 1.029 15 I HN -0.345 nan 8.210 nan 0.000 0.458 16 D N 2.490 122.909 120.400 0.032 0.000 2.487 16 D HA 0.213 4.855 4.640 0.003 0.000 0.243 16 D C 1.372 177.704 176.300 0.054 0.000 1.154 16 D CA 1.740 55.760 54.000 0.033 0.000 0.876 16 D CB 0.712 41.522 40.800 0.016 0.000 1.161 16 D HN 0.585 nan 8.370 nan 0.000 0.478 17 G N 3.189 112.022 108.800 0.055 0.000 2.195 17 G HA2 -0.327 3.635 3.960 0.003 0.000 0.246 17 G HA3 -0.327 3.635 3.960 0.003 0.000 0.246 17 G C 0.317 175.245 174.900 0.047 0.000 0.984 17 G CA 0.222 45.346 45.100 0.040 0.000 0.633 17 G HN 0.614 nan 8.290 nan 0.000 0.525 18 Y N 1.458 121.748 120.300 -0.016 0.000 2.717 18 Y HA 0.324 4.876 4.550 0.003 0.000 0.330 18 Y C 1.632 177.526 175.900 -0.010 0.000 1.217 18 Y CA 1.546 59.636 58.100 -0.017 0.000 1.506 18 Y CB 0.584 39.027 38.460 -0.028 0.000 1.268 18 Y HN 1.341 nan 8.280 nan 0.000 0.561 19 G N 3.449 112.010 108.800 -0.398 0.000 2.187 19 G HA2 -0.191 3.770 3.960 0.003 0.000 0.261 19 G HA3 -0.191 3.770 3.960 0.003 0.000 0.261 19 G C 0.961 175.827 174.900 -0.057 0.000 1.000 19 G CA 0.722 45.718 45.100 -0.174 0.000 0.718 19 G HN 2.115 nan 8.290 nan 0.000 0.519 20 G N -1.714 107.055 108.800 -0.052 0.000 2.143 20 G HA2 -0.171 3.791 3.960 0.003 0.000 0.248 20 G HA3 -0.171 3.791 3.960 0.003 0.000 0.248 20 G C 0.155 175.060 174.900 0.009 0.000 0.991 20 G CA 0.407 45.496 45.100 -0.018 0.000 0.689 20 G HN 1.172 nan 8.290 nan 0.000 0.522 21 I N 1.140 121.727 120.570 0.029 0.000 2.336 21 I HA 0.668 4.840 4.170 0.003 0.000 0.292 21 I C 0.917 177.047 176.117 0.023 0.000 0.991 21 I CA -1.183 60.134 61.300 0.029 0.000 1.227 21 I CB 0.875 38.901 38.000 0.043 0.000 1.366 21 I HN 0.329 nan 8.210 nan 0.000 0.466 22 A N 5.251 128.079 122.820 0.012 0.000 2.371 22 A HA 0.279 4.601 4.320 0.003 0.000 0.257 22 A C 1.161 178.746 177.584 0.002 0.000 1.089 22 A CA -0.378 51.666 52.037 0.013 0.000 0.794 22 A CB 0.375 19.386 19.000 0.019 0.000 1.029 22 A HN 0.768 nan 8.150 nan 0.000 0.488 23 L N 3.259 124.485 121.223 0.005 0.000 2.021 23 L HA -0.110 4.232 4.340 0.003 0.000 0.215 23 L C -0.664 176.201 176.870 -0.009 0.000 1.074 23 L CA 3.035 57.870 54.840 -0.008 0.000 0.760 23 L CB -1.223 40.834 42.059 -0.004 0.000 0.889 23 L HN 0.568 nan 8.230 nan 0.000 0.433 24 P HA -0.211 nan 4.420 nan 0.000 0.216 24 P C 1.456 178.736 177.300 -0.034 0.000 1.150 24 P CA 1.674 64.824 63.100 0.083 0.000 0.837 24 P CB -0.053 31.746 31.700 0.164 0.000 0.786 25 E N -0.571 119.599 120.200 -0.050 0.000 2.077 25 E HA -0.172 4.179 4.350 0.003 0.000 0.193 25 E C 1.965 178.444 176.600 -0.201 0.000 0.989 25 E CA 0.611 56.937 56.400 -0.123 0.000 0.800 25 E CB -0.488 29.178 29.700 -0.057 0.000 0.746 25 E HN 0.002 nan 8.360 nan 0.000 0.452 26 L N 0.826 121.954 121.223 -0.158 0.000 2.056 26 L HA -0.097 4.245 4.340 0.003 0.000 0.207 26 L C 2.072 178.798 176.870 -0.240 0.000 1.078 26 L CA 1.377 56.093 54.840 -0.207 0.000 0.749 26 L CB -0.202 41.773 42.059 -0.141 0.000 0.901 26 L HN 0.246 nan 8.230 nan 0.000 0.433 27 I N -1.699 118.759 120.570 -0.186 0.000 2.252 27 I HA -0.368 3.804 4.170 0.003 0.000 0.245 27 I C 2.743 178.691 176.117 -0.283 0.000 1.102 27 I CA 1.285 62.508 61.300 -0.128 0.000 1.385 27 I CB -0.571 37.425 38.000 -0.008 0.000 1.064 27 I HN 0.478 nan 8.210 nan 0.000 0.414 28 c N 1.028 119.172 118.600 -0.760 0.000 2.398 28 c HA -0.234 4.337 4.570 0.003 0.000 0.276 28 c C 3.067 176.847 174.090 -0.517 0.000 1.222 28 c CA 2.202 57.695 56.329 -1.394 0.000 1.746 28 c CB -1.055 40.527 42.510 -1.545 0.000 2.039 28 c HN 0.499 nan 8.230 nan 0.000 0.470 29 T N 0.998 115.326 114.554 -0.375 0.000 2.720 29 T HA -0.194 4.158 4.350 0.003 0.000 0.268 29 T C 1.756 176.315 174.700 -0.236 0.000 1.037 29 T CA 2.225 64.160 62.100 -0.275 0.000 1.144 29 T CB -0.319 68.333 68.868 -0.359 0.000 0.864 29 T HN 0.600 nan 8.240 nan 0.000 0.444 30 M N -0.147 119.303 119.600 -0.250 0.000 2.175 30 M HA 0.013 4.494 4.480 0.003 0.000 0.264 30 M C 2.039 178.280 176.300 -0.098 0.000 1.063 30 M CA 1.393 56.584 55.300 -0.183 0.000 1.119 30 M CB -0.456 32.046 32.600 -0.163 0.000 1.377 30 M HN 0.173 nan 8.290 nan 0.000 0.415 31 F N 0.876 120.674 119.950 -0.253 0.000 2.069 31 F HA -0.267 4.261 4.527 0.002 0.000 0.298 31 F C 2.556 178.155 175.800 -0.335 0.000 1.113 31 F CA 1.819 59.503 58.000 -0.526 0.000 1.214 31 F CB -0.625 38.111 39.000 -0.440 0.000 0.978 31 F HN 0.189 nan 8.300 nan 0.000 0.474 32 H N -0.986 117.921 119.070 -0.272 0.000 2.421 32 H HA -0.112 4.446 4.556 0.003 0.000 0.298 32 H C 2.163 177.348 175.328 -0.238 0.000 1.087 32 H CA 2.019 57.914 56.048 -0.255 0.000 1.330 32 H CB -0.347 29.341 29.762 -0.123 0.000 1.388 32 H HN 0.411 nan 8.280 nan 0.000 0.526 33 T N -2.455 112.055 114.554 -0.073 0.000 3.033 33 T HA -0.013 4.338 4.350 0.003 0.000 0.248 33 T C 2.035 176.692 174.700 -0.073 0.000 1.040 33 T CA 0.757 62.840 62.100 -0.027 0.000 1.133 33 T CB -0.077 68.843 68.868 0.087 0.000 0.895 33 T HN 0.286 nan 8.240 nan 0.000 0.465 34 S N -0.127 115.499 115.700 -0.124 0.000 2.632 34 S HA 0.497 4.969 4.470 0.003 0.000 0.237 34 S C 1.777 176.272 174.600 -0.175 0.000 1.037 34 S CA 0.426 58.566 58.200 -0.101 0.000 1.009 34 S CB -0.051 63.130 63.200 -0.033 0.000 0.974 34 S HN 1.227 nan 8.310 nan 0.000 0.544 35 G N 1.358 109.935 108.800 -0.372 0.000 2.203 35 G HA2 -0.328 3.634 3.960 0.003 0.000 0.263 35 G HA3 -0.328 3.634 3.960 0.003 0.000 0.263 35 G C 0.283 175.068 174.900 -0.192 0.000 1.012 35 G CA 0.240 45.033 45.100 -0.512 0.000 0.749 35 G HN 0.863 nan 8.290 nan 0.000 0.512 36 Y N -2.572 117.754 120.300 0.043 0.000 4.366 36 Y HA -0.150 4.402 4.550 0.003 0.000 0.236 36 Y C 0.574 176.546 175.900 0.120 0.000 1.142 36 Y CA 0.270 58.436 58.100 0.109 0.000 2.024 36 Y CB -2.272 36.311 38.460 0.205 0.000 1.621 36 Y HN 0.562 nan 8.280 nan 0.000 0.694 37 D N 0.393 120.887 120.400 0.158 0.000 2.303 37 D HA 0.374 5.015 4.640 0.003 0.000 0.236 37 D C 1.227 177.582 176.300 0.091 0.000 1.068 37 D CA 0.433 54.485 54.000 0.088 0.000 0.830 37 D CB 1.342 42.163 40.800 0.035 0.000 1.109 37 D HN 0.199 nan 8.370 nan 0.000 0.496 38 T N 1.254 115.857 114.554 0.083 0.000 3.007 38 T HA -0.143 4.209 4.350 0.003 0.000 0.270 38 T C 1.031 175.802 174.700 0.119 0.000 1.107 38 T CA 0.891 63.064 62.100 0.122 0.000 1.118 38 T CB 0.108 69.044 68.868 0.113 0.000 0.889 38 T HN 0.199 nan 8.240 nan 0.000 0.506 39 Q N 0.808 120.658 119.800 0.083 0.000 2.247 39 Q HA 0.567 4.908 4.340 0.003 0.000 0.204 39 Q C 0.618 176.674 176.000 0.093 0.000 0.872 39 Q CA -0.220 55.638 55.803 0.090 0.000 0.951 39 Q CB 0.115 28.884 28.738 0.052 0.000 1.099 39 Q HN 0.733 nan 8.270 nan 0.000 0.501 40 A N 1.081 123.952 122.820 0.086 0.000 2.520 40 A HA 0.385 4.706 4.320 0.003 0.000 0.245 40 A C -0.187 177.447 177.584 0.082 0.000 1.072 40 A CA 0.179 52.252 52.037 0.061 0.000 0.761 40 A CB -0.002 19.021 19.000 0.038 0.000 1.004 40 A HN 0.320 nan 8.150 nan 0.000 0.499 41 I N 2.929 123.524 120.570 0.042 0.000 2.478 41 I HA 0.290 4.461 4.170 0.003 0.000 0.287 41 I C -0.919 175.170 176.117 -0.047 0.000 1.042 41 I CA -0.627 60.674 61.300 0.002 0.000 1.067 41 I CB 2.176 40.200 38.000 0.041 0.000 1.233 41 I HN 0.290 nan 8.210 nan 0.000 0.431 42 V N 5.939 125.798 119.914 -0.092 0.000 2.357 42 V HA 0.311 4.433 4.120 0.003 0.000 0.284 42 V C -0.203 175.827 176.094 -0.108 0.000 1.018 42 V CA -0.569 61.684 62.300 -0.078 0.000 0.841 42 V CB 1.632 33.419 31.823 -0.059 0.000 0.991 42 V HN 0.670 nan 8.190 nan 0.000 0.437 43 E N 4.373 124.528 120.200 -0.075 0.000 2.156 43 E HA 0.414 4.766 4.350 0.003 0.000 0.279 43 E C -0.481 176.092 176.600 -0.045 0.000 0.965 43 E CA -0.461 55.899 56.400 -0.067 0.000 0.789 43 E CB 1.193 30.870 29.700 -0.038 0.000 1.098 43 E HN 0.619 nan 8.360 nan 0.000 0.397 44 N N 1.635 120.309 118.700 -0.043 0.000 2.671 44 N HA 0.118 4.859 4.740 0.003 0.000 0.303 44 N C 0.443 175.944 175.510 -0.015 0.000 1.277 44 N CA -0.548 52.486 53.050 -0.028 0.000 0.933 44 N CB 0.717 39.187 38.487 -0.029 0.000 1.190 44 N HN 0.431 nan 8.380 nan 0.000 0.600 45 D N 0.791 121.184 120.400 -0.010 0.000 2.092 45 D HA -0.144 4.498 4.640 0.003 0.000 0.193 45 D C 0.194 176.495 176.300 0.002 0.000 0.994 45 D CA 1.643 55.640 54.000 -0.004 0.000 0.828 45 D CB 0.337 41.135 40.800 -0.003 0.000 0.963 45 D HN 0.526 nan 8.370 nan 0.000 0.450 46 E N -0.735 119.467 120.200 0.004 0.000 2.630 46 E HA 0.108 4.460 4.350 0.003 0.000 0.218 46 E C -0.117 176.495 176.600 0.021 0.000 0.977 46 E CA -0.196 56.211 56.400 0.012 0.000 1.038 46 E CB 1.132 30.837 29.700 0.009 0.000 1.051 46 E HN 0.078 nan 8.360 nan 0.000 0.487 47 S N -0.711 114.998 115.700 0.015 0.000 2.611 47 S HA 0.531 5.002 4.470 0.003 0.000 0.268 47 S C -0.635 173.955 174.600 -0.017 0.000 1.156 47 S CA -0.816 57.401 58.200 0.027 0.000 0.817 47 S CB 2.264 65.490 63.200 0.043 0.000 1.122 47 S HN -0.121 nan 8.310 nan 0.000 0.466 48 T N 1.231 115.757 114.554 -0.047 0.000 2.893 48 T HA 0.615 4.967 4.350 0.003 0.000 0.293 48 T C -1.409 173.063 174.700 -0.380 0.000 1.027 48 T CA -0.627 61.324 62.100 -0.248 0.000 0.988 48 T CB 1.710 70.374 68.868 -0.340 0.000 1.043 48 T HN 0.684 nan 8.240 nan 0.000 0.461 49 E N 1.150 121.113 120.200 -0.394 0.000 2.199 49 E HA 0.512 4.864 4.350 0.003 0.000 0.269 49 E C -1.423 175.001 176.600 -0.293 0.000 0.899 49 E CA -0.737 55.533 56.400 -0.218 0.000 0.772 49 E CB 1.727 31.411 29.700 -0.027 0.000 1.155 49 E HN 0.535 nan 8.360 nan 0.000 0.408 50 Y N 0.788 121.202 120.300 0.191 0.000 2.409 50 Y HA 0.572 5.124 4.550 0.003 0.000 0.343 50 Y C 0.815 176.835 175.900 0.200 0.000 0.973 50 Y CA -0.303 57.920 58.100 0.206 0.000 1.064 50 Y CB 2.189 40.824 38.460 0.292 0.000 1.207 50 Y HN 0.791 nan 8.280 nan 0.000 0.452 51 G N 1.140 110.134 108.800 0.324 0.000 2.681 51 G HA2 -0.278 3.684 3.960 0.003 0.000 0.220 51 G HA3 -0.278 3.684 3.960 0.003 0.000 0.220 51 G C 0.233 175.232 174.900 0.165 0.000 1.353 51 G CA -0.124 45.130 45.100 0.257 0.000 0.872 51 G HN 0.848 nan 8.290 nan 0.000 0.557 52 L N -0.999 120.296 121.223 0.119 0.000 2.079 52 L HA 0.192 4.533 4.340 0.003 0.000 0.210 52 L C 2.282 179.050 176.870 -0.170 0.000 1.081 52 L CA 2.801 57.613 54.840 -0.047 0.000 0.752 52 L CB -0.447 41.533 42.059 -0.132 0.000 0.896 52 L HN 0.524 nan 8.230 nan 0.000 0.433 53 F N -0.637 119.358 119.950 0.075 0.000 2.693 53 F HA 0.217 4.745 4.527 0.002 0.000 0.303 53 F C 0.791 176.802 175.800 0.352 0.000 1.097 53 F CA -0.423 57.674 58.000 0.162 0.000 1.330 53 F CB -0.104 38.941 39.000 0.075 0.000 1.067 53 F HN 0.027 nan 8.300 nan 0.000 0.565 54 Q N 0.997 121.004 119.800 0.345 0.000 2.452 54 Q HA -0.212 4.130 4.340 0.003 0.000 0.318 54 Q C -0.290 175.897 176.000 0.311 0.000 1.386 54 Q CA 0.639 56.621 55.803 0.297 0.000 0.872 54 Q CB -1.925 26.979 28.738 0.277 0.000 1.151 54 Q HN 0.478 nan 8.270 nan 0.000 0.417 55 I N 0.437 121.139 120.570 0.219 0.000 2.416 55 I HA 0.101 4.272 4.170 0.003 0.000 0.288 55 I C 1.033 177.375 176.117 0.375 0.000 1.051 55 I CA -0.000 61.369 61.300 0.115 0.000 1.375 55 I CB 1.293 39.142 38.000 -0.251 0.000 1.407 55 I HN 0.078 nan 8.210 nan 0.000 0.516 56 S N 4.869 120.835 115.700 0.443 0.000 2.562 56 S HA 0.126 4.597 4.470 0.003 0.000 0.275 56 S C 1.204 176.111 174.600 0.510 0.000 1.281 56 S CA -0.742 57.733 58.200 0.458 0.000 1.045 56 S CB 0.453 63.918 63.200 0.442 0.000 0.962 56 S HN 0.787 nan 8.310 nan 0.000 0.503 57 N N 3.413 122.372 118.700 0.431 0.000 2.550 57 N HA -0.066 4.675 4.740 0.003 0.000 0.186 57 N C 1.019 176.648 175.510 0.199 0.000 1.110 57 N CA 0.162 53.424 53.050 0.353 0.000 0.912 57 N CB -0.004 38.715 38.487 0.386 0.000 0.968 57 N HN 0.537 nan 8.380 nan 0.000 0.448 58 K N -0.070 120.434 120.400 0.174 0.000 2.148 58 K HA -0.039 4.282 4.320 0.003 0.000 0.204 58 K C 1.346 177.930 176.600 -0.028 0.000 1.050 58 K CA 0.952 57.283 56.287 0.072 0.000 0.942 58 K CB 0.157 32.701 32.500 0.073 0.000 0.724 58 K HN 0.149 nan 8.250 nan 0.000 0.446 59 L N -2.436 118.719 121.223 -0.113 0.000 2.953 59 L HA 0.219 4.561 4.340 0.003 0.000 0.258 59 L C 0.554 177.121 176.870 -0.507 0.000 1.100 59 L CA 0.337 54.902 54.840 -0.459 0.000 0.971 59 L CB 0.392 41.907 42.059 -0.907 0.000 1.474 59 L HN 0.119 nan 8.230 nan 0.000 0.540 60 W N -0.381 120.964 121.300 0.076 0.000 2.808 60 W HA 0.324 4.985 4.660 0.002 0.000 0.266 60 W C 0.873 177.471 176.519 0.131 0.000 1.247 60 W CA 0.367 57.757 57.345 0.074 0.000 1.440 60 W CB 0.136 29.620 29.460 0.039 0.000 1.040 60 W HN 0.204 nan 8.180 nan 0.000 0.606 61 c N -0.780 118.018 118.600 0.329 0.000 3.171 61 c HA 0.636 5.208 4.570 0.003 0.000 0.308 61 c C -0.442 173.710 174.090 0.103 0.000 1.334 61 c CA -1.549 54.907 56.329 0.213 0.000 1.473 61 c CB 1.412 44.081 42.510 0.265 0.000 1.866 61 c HN 0.002 nan 8.230 nan 0.000 0.465 62 K N 1.792 122.202 120.400 0.018 0.000 2.227 62 K HA 0.637 4.959 4.320 0.003 0.000 0.280 62 K C -0.252 176.334 176.600 -0.023 0.000 1.041 62 K CA 0.576 56.863 56.287 -0.001 0.000 0.905 62 K CB 1.297 33.782 32.500 -0.025 0.000 1.068 62 K HN 1.244 nan 8.250 nan 0.000 0.470 63 S N 1.220 116.931 115.700 0.017 0.000 2.564 63 S HA 0.189 4.661 4.470 0.003 0.000 0.274 63 S C 0.704 175.326 174.600 0.037 0.000 1.124 63 S CA -0.311 57.904 58.200 0.025 0.000 0.869 63 S CB 1.321 64.585 63.200 0.107 0.000 1.105 63 S HN 0.550 nan 8.310 nan 0.000 0.472 64 S N 0.742 116.461 115.700 0.032 0.000 2.474 64 S HA -0.150 4.322 4.470 0.003 0.000 0.235 64 S C 1.596 176.222 174.600 0.043 0.000 0.997 64 S CA 1.031 59.249 58.200 0.030 0.000 0.949 64 S CB -0.630 62.584 63.200 0.023 0.000 0.766 64 S HN 0.807 nan 8.310 nan 0.000 0.517 65 Q N 0.777 120.618 119.800 0.069 0.000 2.119 65 Q HA 0.007 4.348 4.340 0.003 0.000 0.201 65 Q C -0.242 175.792 176.000 0.056 0.000 0.972 65 Q CA 1.080 56.924 55.803 0.069 0.000 0.847 65 Q CB 0.181 28.978 28.738 0.099 0.000 0.903 65 Q HN 0.500 nan 8.270 nan 0.000 0.433 66 V N 2.486 122.436 119.914 0.061 0.000 2.313 66 V HA 0.169 4.290 4.120 0.003 0.000 0.262 66 V C -1.957 174.155 176.094 0.031 0.000 1.011 66 V CA -0.945 61.383 62.300 0.046 0.000 0.858 66 V CB 1.120 32.978 31.823 0.058 0.000 1.104 66 V HN 0.196 nan 8.190 nan 0.000 0.456 67 P HA -0.170 nan 4.420 nan 0.000 0.218 67 P C 1.134 178.436 177.300 0.003 0.000 1.148 67 P CA 1.235 64.341 63.100 0.011 0.000 0.822 67 P CB 0.435 32.139 31.700 0.008 0.000 0.784 68 Q N -0.538 119.262 119.800 0.000 0.000 2.365 68 Q HA 0.084 4.426 4.340 0.003 0.000 0.203 68 Q C 0.717 176.706 176.000 -0.019 0.000 0.929 68 Q CA -0.166 55.631 55.803 -0.010 0.000 0.948 68 Q CB -0.102 28.629 28.738 -0.010 0.000 1.043 68 Q HN 0.106 nan 8.270 nan 0.000 0.505 69 S N 0.515 116.208 115.700 -0.012 0.000 2.552 69 S HA -0.006 4.465 4.470 0.003 0.000 0.289 69 S C 1.267 175.837 174.600 -0.050 0.000 1.304 69 S CA -0.396 57.788 58.200 -0.028 0.000 1.063 69 S CB 0.586 63.788 63.200 0.003 0.000 0.848 69 S HN 0.257 nan 8.310 nan 0.000 0.499 70 R N 2.909 123.354 120.500 -0.092 0.000 2.159 70 R HA -0.103 4.238 4.340 0.003 0.000 0.237 70 R C 0.781 177.026 176.300 -0.091 0.000 1.131 70 R CA 0.936 56.971 56.100 -0.108 0.000 0.982 70 R CB -1.451 28.748 30.300 -0.169 0.000 0.868 70 R HN 0.905 nan 8.270 nan 0.000 0.453 71 N N 0.523 119.176 118.700 -0.078 0.000 2.714 71 N HA -0.175 4.567 4.740 0.003 0.000 0.253 71 N C 0.607 176.112 175.510 -0.008 0.000 1.024 71 N CA 0.273 53.313 53.050 -0.015 0.000 0.726 71 N CB -0.879 37.606 38.487 -0.002 0.000 0.908 71 N HN 0.111 nan 8.380 nan 0.000 0.542 72 I N -0.811 119.725 120.570 -0.057 0.000 2.264 72 I HA -0.268 3.903 4.170 0.003 0.000 0.248 72 I C 2.175 178.364 176.117 0.120 0.000 1.111 72 I CA 1.073 62.363 61.300 -0.016 0.000 1.382 72 I CB -1.279 36.622 38.000 -0.165 0.000 1.060 72 I HN 0.543 nan 8.210 nan 0.000 0.418 73 c N 0.175 118.906 118.600 0.218 0.000 2.576 73 c HA 0.036 4.608 4.570 0.003 0.000 0.267 73 c C 1.052 175.217 174.090 0.125 0.000 1.364 73 c CA -0.466 55.989 56.329 0.209 0.000 1.723 73 c CB -1.471 41.230 42.510 0.318 0.000 1.778 73 c HN 0.573 nan 8.230 nan 0.000 0.572 74 D N 0.392 120.840 120.400 0.081 0.000 2.746 74 D HA -0.193 4.449 4.640 0.003 0.000 0.241 74 D C -0.494 175.812 176.300 0.010 0.000 1.140 74 D CA 0.666 54.686 54.000 0.033 0.000 0.707 74 D CB -1.141 39.675 40.800 0.026 0.000 1.034 74 D HN 0.622 nan 8.370 nan 0.000 0.423 75 I N -0.323 120.241 120.570 -0.009 0.000 2.908 75 I HA 0.248 4.420 4.170 0.003 0.000 0.300 75 I C -0.475 175.549 176.117 -0.155 0.000 1.385 75 I CA -0.654 60.592 61.300 -0.092 0.000 1.004 75 I CB 1.813 39.740 38.000 -0.122 0.000 1.309 75 I HN -0.048 nan 8.210 nan 0.000 0.449 76 S N 3.448 119.028 115.700 -0.201 0.000 2.564 76 S HA 0.076 4.548 4.470 0.003 0.000 0.278 76 S C 0.880 175.238 174.600 -0.403 0.000 1.333 76 S CA -0.695 57.370 58.200 -0.225 0.000 1.048 76 S CB 0.959 64.054 63.200 -0.175 0.000 0.900 76 S HN 0.740 nan 8.310 nan 0.000 0.505 77 c N 2.024 120.401 118.600 -0.372 0.000 2.419 77 c HA -0.087 4.484 4.570 0.003 0.000 0.283 77 c C 2.471 176.217 174.090 -0.574 0.000 1.373 77 c CA 0.408 56.413 56.329 -0.540 0.000 1.781 77 c CB -1.352 40.771 42.510 -0.645 0.000 1.886 77 c HN 0.984 nan 8.230 nan 0.000 0.520 78 D N 0.829 120.989 120.400 -0.400 0.000 2.263 78 D HA -0.183 4.458 4.640 0.003 0.000 0.208 78 D C 1.560 177.736 176.300 -0.207 0.000 0.971 78 D CA 0.947 54.794 54.000 -0.254 0.000 0.867 78 D CB -0.387 40.318 40.800 -0.158 0.000 0.929 78 D HN 0.336 nan 8.370 nan 0.000 0.492 79 K N 0.012 120.207 120.400 -0.341 0.000 2.360 79 K HA -0.065 4.256 4.320 0.003 0.000 0.201 79 K C 1.144 177.693 176.600 -0.084 0.000 1.046 79 K CA 0.316 56.444 56.287 -0.265 0.000 0.945 79 K CB -0.340 31.937 32.500 -0.372 0.000 0.750 79 K HN 0.306 nan 8.250 nan 0.000 0.464 80 F N -0.037 119.924 119.950 0.018 0.000 2.692 80 F HA 0.161 4.690 4.527 0.003 0.000 0.303 80 F C 1.343 177.212 175.800 0.116 0.000 1.114 80 F CA 0.053 58.109 58.000 0.094 0.000 1.361 80 F CB -0.240 38.842 39.000 0.137 0.000 1.063 80 F HN -0.154 nan 8.300 nan 0.000 0.550 81 L N -0.203 121.143 121.223 0.205 0.000 3.069 81 L HA 0.202 4.544 4.340 0.003 0.000 0.271 81 L C -0.013 176.923 176.870 0.109 0.000 1.201 81 L CA -0.305 54.631 54.840 0.161 0.000 1.015 81 L CB -0.093 42.041 42.059 0.125 0.000 1.371 81 L HN -0.027 nan 8.230 nan 0.000 0.574 82 D N -2.625 117.842 120.400 0.112 0.000 2.569 82 D HA 0.130 4.772 4.640 0.003 0.000 0.266 82 D C 0.221 176.579 176.300 0.097 0.000 1.164 82 D CA -0.564 53.484 54.000 0.080 0.000 1.071 82 D CB 0.751 41.585 40.800 0.058 0.000 1.183 82 D HN -0.234 nan 8.370 nan 0.000 0.613 83 D N -1.277 119.166 120.400 0.071 0.000 2.340 83 D HA 0.045 4.687 4.640 0.003 0.000 0.220 83 D C -0.528 175.850 176.300 0.130 0.000 1.039 83 D CA 0.298 54.340 54.000 0.070 0.000 0.866 83 D CB -0.032 40.779 40.800 0.018 0.000 0.913 83 D HN 0.350 nan 8.370 nan 0.000 0.523 84 D N 0.894 121.373 120.400 0.132 0.000 2.427 84 D HA 0.093 4.734 4.640 0.003 0.000 0.226 84 D C 1.123 177.529 176.300 0.175 0.000 1.076 84 D CA -0.568 53.515 54.000 0.138 0.000 0.849 84 D CB 0.646 41.504 40.800 0.096 0.000 1.052 84 D HN 0.082 nan 8.370 nan 0.000 0.515 85 I N 0.788 121.476 120.570 0.197 0.000 3.749 85 I HA 0.104 4.276 4.170 0.003 0.000 0.314 85 I C 0.936 177.148 176.117 0.159 0.000 1.267 85 I CA -0.260 61.168 61.300 0.213 0.000 1.169 85 I CB -0.018 38.113 38.000 0.219 0.000 1.009 85 I HN 0.058 nan 8.210 nan 0.000 0.444 86 T N 2.150 116.774 114.554 0.117 0.000 2.708 86 T HA -0.168 4.184 4.350 0.003 0.000 0.266 86 T C 1.490 176.236 174.700 0.077 0.000 1.037 86 T CA 2.293 64.437 62.100 0.072 0.000 1.146 86 T CB -0.336 68.565 68.868 0.056 0.000 0.865 86 T HN 0.700 nan 8.240 nan 0.000 0.435 87 D N 1.590 122.067 120.400 0.128 0.000 2.183 87 D HA -0.088 4.554 4.640 0.003 0.000 0.203 87 D C 1.362 177.819 176.300 0.262 0.000 0.969 87 D CA 0.915 55.020 54.000 0.174 0.000 0.842 87 D CB -0.744 40.155 40.800 0.166 0.000 0.957 87 D HN 0.303 nan 8.370 nan 0.000 0.484 88 D N 0.683 121.246 120.400 0.271 0.000 2.104 88 D HA -0.106 4.535 4.640 0.003 0.000 0.194 88 D C 2.135 178.302 176.300 -0.221 0.000 0.994 88 D CA 0.927 54.969 54.000 0.071 0.000 0.830 88 D CB -0.270 40.691 40.800 0.268 0.000 0.959 88 D HN 0.292 nan 8.370 nan 0.000 0.452 89 I N 0.384 120.877 120.570 -0.130 0.000 2.226 89 I HA -0.235 3.936 4.170 0.003 0.000 0.245 89 I C 2.435 178.359 176.117 -0.321 0.000 1.100 89 I CA 0.732 61.840 61.300 -0.321 0.000 1.374 89 I CB -0.257 37.663 38.000 -0.133 0.000 1.057 89 I HN 0.069 nan 8.210 nan 0.000 0.413 90 M N 0.088 119.592 119.600 -0.160 0.000 2.082 90 M HA -0.326 4.156 4.480 0.003 0.000 0.258 90 M C 2.606 178.814 176.300 -0.153 0.000 1.069 90 M CA 2.151 57.377 55.300 -0.124 0.000 1.102 90 M CB -0.402 32.187 32.600 -0.017 0.000 1.336 90 M HN 0.481 nan 8.290 nan 0.000 0.404 91 c N 0.588 119.100 118.600 -0.148 0.000 2.457 91 c HA 0.094 4.665 4.570 0.003 0.000 0.278 91 c C 2.944 176.796 174.090 -0.397 0.000 1.309 91 c CA 1.023 57.249 56.329 -0.172 0.000 1.735 91 c CB -1.298 41.170 42.510 -0.069 0.000 1.992 91 c HN 0.709 nan 8.230 nan 0.000 0.493 92 A N 0.458 122.936 122.820 -0.570 0.000 1.940 92 A HA -0.202 4.120 4.320 0.003 0.000 0.219 92 A C 2.192 179.533 177.584 -0.406 0.000 1.176 92 A CA 1.870 53.533 52.037 -0.624 0.000 0.631 92 A CB -0.575 17.679 19.000 -1.243 0.000 0.814 92 A HN 0.757 nan 8.150 nan 0.000 0.446 93 K N -0.169 119.980 120.400 -0.419 0.000 2.097 93 K HA -0.139 4.182 4.320 0.003 0.000 0.206 93 K C 2.048 178.590 176.600 -0.097 0.000 1.049 93 K CA 1.598 57.660 56.287 -0.374 0.000 0.933 93 K CB -0.160 31.976 32.500 -0.608 0.000 0.717 93 K HN 0.454 nan 8.250 nan 0.000 0.442 94 K N 0.722 121.052 120.400 -0.116 0.000 2.057 94 K HA -0.115 4.206 4.320 0.003 0.000 0.207 94 K C 2.111 178.661 176.600 -0.084 0.000 1.049 94 K CA 1.321 57.602 56.287 -0.010 0.000 0.931 94 K CB -0.198 32.345 32.500 0.073 0.000 0.714 94 K HN 0.120 nan 8.250 nan 0.000 0.440 95 I N 1.277 121.589 120.570 -0.431 0.000 2.226 95 I HA -0.300 3.871 4.170 0.003 0.000 0.245 95 I C 2.257 178.214 176.117 -0.268 0.000 1.100 95 I CA 1.237 62.105 61.300 -0.720 0.000 1.374 95 I CB -0.299 36.875 38.000 -1.377 0.000 1.057 95 I HN 0.121 nan 8.210 nan 0.000 0.413 96 L N 0.236 121.422 121.223 -0.062 0.000 2.083 96 L HA -0.244 4.098 4.340 0.003 0.000 0.209 96 L C 2.124 179.063 176.870 0.114 0.000 1.083 96 L CA 1.224 56.136 54.840 0.120 0.000 0.752 96 L CB -0.636 41.572 42.059 0.247 0.000 0.899 96 L HN 0.284 nan 8.230 nan 0.000 0.433 97 D N -0.060 120.417 120.400 0.129 0.000 2.144 97 D HA -0.109 4.533 4.640 0.003 0.000 0.200 97 D C 2.210 178.558 176.300 0.080 0.000 0.978 97 D CA 1.374 55.434 54.000 0.101 0.000 0.833 97 D CB 0.161 41.035 40.800 0.123 0.000 0.961 97 D HN 0.360 nan 8.370 nan 0.000 0.470 98 I N -0.002 120.628 120.570 0.099 0.000 2.729 98 I HA -0.053 4.119 4.170 0.003 0.000 0.256 98 I C 1.964 178.153 176.117 0.120 0.000 1.115 98 I CA 0.553 61.931 61.300 0.131 0.000 1.446 98 I CB 0.281 38.422 38.000 0.235 0.000 1.176 98 I HN -0.217 nan 8.210 nan 0.000 0.446 99 K N 0.815 121.276 120.400 0.103 0.000 2.370 99 K HA 0.332 4.654 4.320 0.003 0.000 0.194 99 K C 0.892 177.528 176.600 0.060 0.000 1.070 99 K CA 0.747 57.090 56.287 0.094 0.000 0.998 99 K CB 0.607 33.178 32.500 0.119 0.000 0.911 99 K HN 0.339 nan 8.250 nan 0.000 0.533 100 G N 2.016 110.849 108.800 0.056 0.000 2.698 100 G HA2 -0.315 3.647 3.960 0.003 0.000 0.233 100 G HA3 -0.315 3.647 3.960 0.003 0.000 0.233 100 G C 0.671 175.669 174.900 0.164 0.000 1.352 100 G CA -0.025 45.132 45.100 0.094 0.000 0.879 100 G HN 0.208 nan 8.290 nan 0.000 0.567 101 I N 0.227 120.916 120.570 0.198 0.000 2.567 101 I HA -0.080 4.092 4.170 0.003 0.000 0.257 101 I C 1.966 178.231 176.117 0.247 0.000 1.184 101 I CA 1.926 63.418 61.300 0.320 0.000 1.451 101 I CB -0.102 38.000 38.000 0.170 0.000 1.089 101 I HN 0.499 nan 8.210 nan 0.000 0.441 102 D N -0.342 120.076 120.400 0.031 0.000 2.350 102 D HA -0.216 4.426 4.640 0.003 0.000 0.216 102 D C 1.635 177.895 176.300 -0.067 0.000 0.968 102 D CA 0.653 54.583 54.000 -0.117 0.000 0.894 102 D CB -0.127 40.413 40.800 -0.433 0.000 0.909 102 D HN 0.485 nan 8.370 nan 0.000 0.520 103 Y N 0.392 120.574 120.300 -0.197 0.000 2.114 103 Y HA -0.267 4.284 4.550 0.003 0.000 0.282 103 Y C 1.993 177.662 175.900 -0.385 0.000 1.165 103 Y CA 1.758 59.611 58.100 -0.410 0.000 1.148 103 Y CB -0.235 37.689 38.460 -0.894 0.000 0.972 103 Y HN 0.031 nan 8.280 nan 0.000 0.504 104 W N -0.710 120.557 121.300 -0.054 0.000 2.480 104 W HA 0.027 4.688 4.660 0.001 0.000 0.299 104 W C 1.945 178.379 176.519 -0.141 0.000 1.187 104 W CA 0.723 57.997 57.345 -0.119 0.000 1.347 104 W CB -0.616 28.850 29.460 0.010 0.000 1.121 104 W HN 0.115 nan 8.180 nan 0.000 0.533 105 L N 0.309 121.601 121.223 0.114 0.000 2.554 105 L HA 0.271 4.612 4.340 0.003 0.000 0.225 105 L C 1.445 178.290 176.870 -0.042 0.000 1.104 105 L CA 0.557 55.401 54.840 0.007 0.000 0.866 105 L CB -0.717 41.333 42.059 -0.015 0.000 1.047 105 L HN -0.082 nan 8.230 nan 0.000 0.468 106 A N 0.495 123.271 122.820 -0.074 0.000 2.791 106 A HA -0.270 4.051 4.320 0.003 0.000 0.292 106 A C 0.597 178.224 177.584 0.071 0.000 1.487 106 A CA 0.930 52.955 52.037 -0.019 0.000 0.760 106 A CB -2.412 16.587 19.000 -0.003 0.000 1.031 106 A HN 0.764 nan 8.150 nan 0.000 0.503 107 H N -2.650 116.424 119.070 0.007 0.000 2.958 107 H HA -0.155 4.403 4.556 0.003 0.000 0.274 107 H C 0.475 175.803 175.328 -0.000 0.000 1.184 107 H CA 1.756 57.808 56.048 0.007 0.000 1.143 107 H CB -1.386 28.380 29.762 0.007 0.000 1.297 107 H HN 0.899 nan 8.280 nan 0.000 0.356 108 K N 0.091 120.520 120.400 0.049 0.000 2.090 108 K HA 0.590 4.911 4.320 0.003 0.000 0.249 108 K C 1.030 177.631 176.600 0.002 0.000 0.995 108 K CA 0.248 56.549 56.287 0.023 0.000 0.914 108 K CB 1.097 33.592 32.500 -0.008 0.000 1.057 108 K HN 0.145 nan 8.250 nan 0.000 0.462 109 A N 2.336 125.160 122.820 0.006 0.000 2.291 109 A HA 0.104 4.426 4.320 0.003 0.000 0.220 109 A C 0.607 178.183 177.584 -0.014 0.000 1.262 109 A CA 0.016 52.057 52.037 0.006 0.000 0.867 109 A CB -0.643 18.370 19.000 0.022 0.000 0.888 109 A HN 0.538 nan 8.150 nan 0.000 0.487 110 L N -1.138 120.047 121.223 -0.063 0.000 2.506 110 L HA -0.004 4.338 4.340 0.003 0.000 0.281 110 L C 0.830 177.636 176.870 -0.108 0.000 1.228 110 L CA -0.151 54.604 54.840 -0.141 0.000 0.850 110 L CB 0.021 41.883 42.059 -0.328 0.000 1.110 110 L HN 0.479 nan 8.230 nan 0.000 0.496 111 c N 1.042 119.605 118.600 -0.063 0.000 4.350 111 c HA -0.137 4.435 4.570 0.003 0.000 0.302 111 c C 1.532 175.632 174.090 0.017 0.000 1.390 111 c CA 0.879 57.189 56.329 -0.030 0.000 2.016 111 c CB -2.980 39.426 42.510 -0.173 0.000 1.271 111 c HN 1.078 nan 8.230 nan 0.000 0.760 112 T N -4.144 110.443 114.554 0.054 0.000 2.959 112 T HA 0.224 4.576 4.350 0.003 0.000 0.254 112 T C 0.198 174.944 174.700 0.076 0.000 1.003 112 T CA 0.352 62.483 62.100 0.052 0.000 0.950 112 T CB 0.560 69.449 68.868 0.036 0.000 1.090 112 T HN 0.728 nan 8.240 nan 0.000 0.503 113 E N 1.203 121.468 120.200 0.108 0.000 2.277 113 E HA 0.517 4.869 4.350 0.003 0.000 0.266 113 E C -0.928 175.750 176.600 0.131 0.000 0.901 113 E CA -1.191 55.269 56.400 0.100 0.000 0.782 113 E CB 1.682 31.430 29.700 0.080 0.000 1.228 113 E HN 0.074 nan 8.360 nan 0.000 0.424 114 K N 0.971 121.423 120.400 0.087 0.000 3.156 114 K HA -0.210 4.112 4.320 0.003 0.000 0.266 114 K C 0.712 177.372 176.600 0.101 0.000 0.966 114 K CA 0.047 56.370 56.287 0.060 0.000 0.719 114 K CB -1.426 31.087 32.500 0.022 0.000 1.333 114 K HN 0.561 nan 8.250 nan 0.000 0.468 115 L N 0.686 122.002 121.223 0.155 0.000 2.353 115 L HA -0.187 4.154 4.340 0.003 0.000 0.220 115 L C 2.656 179.647 176.870 0.201 0.000 1.133 115 L CA 1.339 56.343 54.840 0.273 0.000 0.798 115 L CB -0.423 41.751 42.059 0.191 0.000 0.922 115 L HN 0.466 nan 8.230 nan 0.000 0.445 116 E N 1.127 121.370 120.200 0.072 0.000 2.333 116 E HA -0.304 4.047 4.350 0.003 0.000 0.198 116 E C 1.741 178.308 176.600 -0.055 0.000 1.007 116 E CA 1.337 57.749 56.400 0.021 0.000 0.845 116 E CB -0.383 29.316 29.700 -0.003 0.000 0.766 116 E HN 0.762 nan 8.360 nan 0.000 0.507 117 Q N -0.013 119.683 119.800 -0.173 0.000 2.291 117 Q HA -0.141 4.201 4.340 0.003 0.000 0.206 117 Q C 0.952 176.645 176.000 -0.512 0.000 0.976 117 Q CA 1.261 56.817 55.803 -0.412 0.000 0.875 117 Q CB -0.576 27.795 28.738 -0.612 0.000 0.927 117 Q HN 0.419 nan 8.270 nan 0.000 0.450 118 W N 1.329 122.615 121.300 -0.023 0.000 3.290 118 W HA 0.356 5.017 4.660 0.001 0.000 0.287 118 W C 0.054 176.550 176.519 -0.038 0.000 1.288 118 W CA -0.757 56.573 57.345 -0.026 0.000 1.725 118 W CB 0.385 29.846 29.460 0.002 0.000 1.103 118 W HN -0.041 nan 8.180 nan 0.000 0.670 119 L N 0.622 121.899 121.223 0.089 0.000 2.418 119 L HA 0.173 4.515 4.340 0.003 0.000 0.265 119 L C 0.553 177.424 176.870 0.002 0.000 1.143 119 L CA -0.769 54.098 54.840 0.044 0.000 0.809 119 L CB 0.512 42.582 42.059 0.018 0.000 1.124 119 L HN -0.171 nan 8.230 nan 0.000 0.456 120 c N 2.326 120.922 118.600 -0.007 0.000 2.394 120 c HA 0.201 4.772 4.570 0.003 0.000 0.362 120 c C 1.203 175.278 174.090 -0.025 0.000 1.268 120 c CA -0.464 55.851 56.329 -0.024 0.000 1.828 120 c CB -0.355 42.137 42.510 -0.030 0.000 2.442 120 c HN 0.799 nan 8.230 nan 0.000 0.549 121 E N 3.197 123.378 120.200 -0.032 0.000 2.498 121 E HA -0.013 4.338 4.350 0.003 0.000 0.203 121 E C 1.639 178.223 176.600 -0.026 0.000 1.013 121 E CA 0.087 56.469 56.400 -0.030 0.000 0.927 121 E CB 0.096 29.773 29.700 -0.038 0.000 1.012 121 E HN 0.900 nan 8.360 nan 0.000 0.482 122 K N 0.286 120.671 120.400 -0.025 0.000 2.314 122 K HA 0.091 4.413 4.320 0.003 0.000 0.198 122 K C 0.785 177.375 176.600 -0.016 0.000 1.045 122 K CA 0.345 56.620 56.287 -0.021 0.000 0.988 122 K CB 0.489 32.977 32.500 -0.020 0.000 0.783 122 K HN -0.035 nan 8.250 nan 0.000 0.484 123 L N 0.000 121.214 121.223 -0.016 0.000 2.949 123 L HA 0.000 4.342 4.340 0.003 0.000 0.249 123 L CA 0.000 54.833 54.840 -0.013 0.000 0.813 123 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502