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 1psh_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIK cTVPSRSWWD FADYGcYcGR GGSGTPVDDL DRccQVHDNc DATA SEQUENCE YNEAEKISGc WPYFKTYSYE cSQGTLTcKG DNNAcAASVc DcDRLAAIcF DATA SEQUENCE AGAPYNDNNY NIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.657 175.510 0.246 0.000 1.280 1 N CA 0.000 53.125 53.050 0.124 0.000 0.885 1 N CB 0.000 38.567 38.487 0.133 0.000 1.341 2 L N -0.110 121.305 121.223 0.321 0.000 2.043 2 L HA 0.030 4.369 4.340 -0.002 0.000 0.212 2 L C 1.484 178.270 176.870 -0.140 0.000 1.075 2 L CA 1.869 56.809 54.840 0.166 0.000 0.752 2 L CB -0.853 41.139 42.059 -0.112 0.000 0.891 2 L HN 0.684 nan 8.230 nan 0.000 0.432 3 Y N -0.494 119.773 120.300 -0.055 0.000 2.293 3 Y HA -0.191 4.358 4.550 -0.002 0.000 0.291 3 Y C 2.658 178.517 175.900 -0.069 0.000 1.137 3 Y CA 1.533 59.554 58.100 -0.133 0.000 1.202 3 Y CB -0.290 38.121 38.460 -0.082 0.000 0.990 3 Y HN 0.346 nan 8.280 nan 0.000 0.537 4 Q N -1.363 118.518 119.800 0.134 0.000 2.079 4 Q HA -0.178 4.161 4.340 -0.002 0.000 0.200 4 Q C 1.995 178.061 176.000 0.111 0.000 0.974 4 Q CA 1.320 57.173 55.803 0.084 0.000 0.840 4 Q CB -0.372 28.278 28.738 -0.147 0.000 0.898 4 Q HN 0.439 nan 8.270 nan 0.000 0.430 5 F N 2.178 122.142 119.950 0.023 0.000 2.134 5 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 5 F C 2.149 177.958 175.800 0.015 0.000 1.097 5 F CA 1.457 59.497 58.000 0.066 0.000 1.264 5 F CB -0.261 38.880 39.000 0.236 0.000 1.001 5 F HN -0.128 nan 8.300 nan 0.000 0.479 6 K N 0.143 120.428 120.400 -0.192 0.000 2.147 6 K HA -0.198 4.121 4.320 -0.002 0.000 0.205 6 K C 1.911 178.454 176.600 -0.095 0.000 1.049 6 K CA 1.529 57.616 56.287 -0.334 0.000 0.936 6 K CB -0.295 31.729 32.500 -0.794 0.000 0.722 6 K HN 0.284 nan 8.250 nan 0.000 0.446 7 N N 0.408 119.103 118.700 -0.009 0.000 2.270 7 N HA -0.086 4.652 4.740 -0.002 0.000 0.181 7 N C 1.809 177.373 175.510 0.091 0.000 1.016 7 N CA 1.123 54.222 53.050 0.082 0.000 0.870 7 N CB -0.021 38.580 38.487 0.191 0.000 0.979 7 N HN 0.314 nan 8.380 nan 0.000 0.431 8 M N 0.463 120.080 119.600 0.029 0.000 2.132 8 M HA -0.067 4.412 4.480 -0.002 0.000 0.263 8 M C 2.016 178.307 176.300 -0.016 0.000 1.065 8 M CA 1.194 56.498 55.300 0.007 0.000 1.122 8 M CB -0.268 32.310 32.600 -0.037 0.000 1.365 8 M HN 0.060 nan 8.290 nan 0.000 0.411 9 I N -0.145 120.377 120.570 -0.080 0.000 2.286 9 I HA -0.264 3.904 4.170 -0.002 0.000 0.248 9 I C 2.388 178.514 176.117 0.015 0.000 1.115 9 I CA 0.896 62.138 61.300 -0.098 0.000 1.392 9 I CB -0.466 37.434 38.000 -0.166 0.000 1.065 9 I HN 0.192 nan 8.210 nan 0.000 0.418 10 K N 0.248 120.674 120.400 0.044 0.000 2.147 10 K HA -0.188 4.131 4.320 -0.002 0.000 0.205 10 K C 2.217 178.856 176.600 0.065 0.000 1.049 10 K CA 1.198 57.524 56.287 0.066 0.000 0.936 10 K CB -0.966 31.574 32.500 0.067 0.000 0.722 10 K HN 0.420 nan 8.250 nan 0.000 0.446 11 c N 0.447 119.089 118.600 0.071 0.000 2.435 11 c HA -0.053 4.516 4.570 -0.002 0.000 0.279 11 c C 2.626 176.749 174.090 0.054 0.000 1.321 11 c CA 1.393 57.767 56.329 0.075 0.000 1.752 11 c CB -0.639 41.937 42.510 0.110 0.000 1.959 11 c HN 0.447 nan 8.230 nan 0.000 0.500 12 T N -0.959 113.619 114.554 0.040 0.000 3.042 12 T HA 0.185 4.534 4.350 -0.002 0.000 0.245 12 T C 0.436 175.166 174.700 0.049 0.000 1.029 12 T CA 0.918 63.036 62.100 0.030 0.000 1.120 12 T CB 0.229 69.095 68.868 -0.003 0.000 0.917 12 T HN 0.238 nan 8.240 nan 0.000 0.467 13 V N 4.089 124.045 119.914 0.069 0.000 2.320 13 V HA 0.278 4.397 4.120 -0.002 0.000 0.257 13 V C -1.818 174.334 176.094 0.096 0.000 0.996 13 V CA -1.279 61.085 62.300 0.107 0.000 0.928 13 V CB 1.113 33.061 31.823 0.208 0.000 1.169 13 V HN 0.210 nan 8.190 nan 0.000 0.475 14 P HA -0.142 nan 4.420 nan 0.000 0.221 14 P C 1.590 178.914 177.300 0.040 0.000 1.145 14 P CA 1.553 64.686 63.100 0.054 0.000 0.795 14 P CB 0.309 32.034 31.700 0.042 0.000 0.775 15 S N -1.797 113.920 115.700 0.028 0.000 2.481 15 S HA 0.023 4.492 4.470 -0.002 0.000 0.231 15 S C 1.230 175.807 174.600 -0.040 0.000 0.996 15 S CA 0.021 58.218 58.200 -0.006 0.000 0.942 15 S CB -0.346 62.842 63.200 -0.019 0.000 0.768 15 S HN 0.062 nan 8.310 nan 0.000 0.520 16 R N 1.343 121.831 120.500 -0.020 0.000 2.720 16 R HA 0.556 4.895 4.340 -0.002 0.000 0.272 16 R C -0.166 176.116 176.300 -0.030 0.000 0.991 16 R CA -0.233 55.797 56.100 -0.116 0.000 1.010 16 R CB 1.714 31.870 30.300 -0.240 0.000 1.141 16 R HN 0.392 nan 8.270 nan 0.000 0.494 17 S N 0.701 116.342 115.700 -0.098 0.000 2.687 17 S HA 0.106 4.575 4.470 -0.002 0.000 0.283 17 S C 1.134 175.756 174.600 0.036 0.000 1.170 17 S CA -0.931 57.280 58.200 0.018 0.000 1.008 17 S CB 0.989 64.221 63.200 0.054 0.000 1.026 17 S HN 0.841 nan 8.310 nan 0.000 0.541 18 W N 2.044 123.251 121.300 -0.155 0.000 2.321 18 W HA -0.178 4.481 4.660 -0.002 0.000 0.306 18 W C 0.826 177.202 176.519 -0.239 0.000 1.217 18 W CA 1.342 58.533 57.345 -0.256 0.000 1.257 18 W CB -0.488 28.607 29.460 -0.607 0.000 1.145 18 W HN 0.890 nan 8.180 nan 0.000 0.509 19 W N 1.171 122.474 121.300 0.004 0.000 2.525 19 W HA -0.137 4.523 4.660 -0.001 0.000 0.259 19 W C 2.056 178.465 176.519 -0.182 0.000 1.253 19 W CA 0.633 57.923 57.345 -0.092 0.000 1.262 19 W CB -0.602 28.884 29.460 0.042 0.000 1.122 19 W HN -0.178 nan 8.180 nan 0.000 0.607 20 D N -0.187 120.092 120.400 -0.201 0.000 2.178 20 D HA -0.135 4.504 4.640 -0.002 0.000 0.202 20 D C 1.631 177.766 176.300 -0.276 0.000 0.974 20 D CA 1.314 55.045 54.000 -0.448 0.000 0.841 20 D CB -0.576 39.715 40.800 -0.848 0.000 0.953 20 D HN 0.185 nan 8.370 nan 0.000 0.478 21 F N 0.933 120.783 119.950 -0.167 0.000 2.473 21 F HA 0.232 4.758 4.527 -0.002 0.000 0.294 21 F C 2.401 178.050 175.800 -0.251 0.000 1.103 21 F CA 0.151 57.971 58.000 -0.299 0.000 1.442 21 F CB -0.557 38.085 39.000 -0.597 0.000 1.097 21 F HN -0.128 nan 8.300 nan 0.000 0.547 22 A N -0.664 122.034 122.820 -0.204 0.000 2.125 22 A HA -0.193 4.126 4.320 -0.002 0.000 0.219 22 A C 1.034 178.672 177.584 0.090 0.000 1.156 22 A CA 2.050 53.982 52.037 -0.176 0.000 0.671 22 A CB -0.621 18.264 19.000 -0.192 0.000 0.794 22 A HN 0.341 nan 8.150 nan 0.000 0.459 23 D N -2.490 118.040 120.400 0.217 0.000 2.819 23 D HA 0.206 4.845 4.640 -0.002 0.000 0.326 23 D C -0.767 175.516 176.300 -0.028 0.000 1.408 23 D CA -0.523 53.513 54.000 0.060 0.000 0.811 23 D CB -0.209 40.591 40.800 -0.001 0.000 1.148 23 D HN 0.282 nan 8.370 nan 0.000 0.457 24 Y N 0.615 120.921 120.300 0.010 0.000 2.361 24 Y HA 0.513 5.062 4.550 -0.001 0.000 0.332 24 Y C 1.235 177.109 175.900 -0.043 0.000 1.101 24 Y CA 0.955 59.052 58.100 -0.005 0.000 1.137 24 Y CB 1.115 39.581 38.460 0.010 0.000 1.207 24 Y HN 0.238 nan 8.280 nan 0.000 0.463 25 G N 2.667 111.276 108.800 -0.320 0.000 2.578 25 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.275 25 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.275 25 G C 0.627 175.498 174.900 -0.049 0.000 1.271 25 G CA 0.009 45.020 45.100 -0.148 0.000 0.941 25 G HN 0.900 nan 8.290 nan 0.000 0.564 26 c N -1.141 117.483 118.600 0.040 0.000 2.673 26 c HA 0.449 5.018 4.570 -0.002 0.000 0.264 26 c C 1.783 175.768 174.090 -0.175 0.000 1.304 26 c CA 1.234 57.525 56.329 -0.063 0.000 1.727 26 c CB -1.142 41.346 42.510 -0.037 0.000 1.932 26 c HN 0.497 nan 8.230 nan 0.000 0.563 27 Y N -1.745 118.590 120.300 0.058 0.000 2.441 27 Y HA 0.226 4.775 4.550 -0.001 0.000 0.266 27 Y C 1.383 177.350 175.900 0.110 0.000 1.093 27 Y CA -0.315 57.833 58.100 0.080 0.000 1.246 27 Y CB -0.156 38.355 38.460 0.085 0.000 1.262 27 Y HN 0.070 nan 8.280 nan 0.000 0.518 28 c N 2.623 121.378 118.600 0.257 0.000 2.311 28 c HA 0.706 5.275 4.570 -0.002 0.000 0.357 28 c C 1.017 175.195 174.090 0.146 0.000 1.086 28 c CA 0.037 56.488 56.329 0.203 0.000 1.486 28 c CB -1.685 40.924 42.510 0.164 0.000 1.974 28 c HN 0.655 nan 8.230 nan 0.000 0.508 29 G N 2.653 111.544 108.800 0.152 0.000 2.347 29 G HA2 0.133 4.092 3.960 -0.002 0.000 0.321 29 G HA3 0.133 4.092 3.960 -0.002 0.000 0.321 29 G C -1.093 173.884 174.900 0.128 0.000 1.412 29 G CA -1.325 43.845 45.100 0.115 0.000 0.990 29 G HN 0.651 nan 8.290 nan 0.000 0.637 30 R N 0.568 121.135 120.500 0.112 0.000 2.494 30 R HA 0.357 4.696 4.340 -0.002 0.000 0.291 30 R C 1.486 177.825 176.300 0.065 0.000 0.953 30 R CA 1.675 57.841 56.100 0.109 0.000 1.098 30 R CB -0.071 30.278 30.300 0.082 0.000 0.911 30 R HN 2.266 nan 8.270 nan 0.000 0.407 31 G N 1.514 110.363 108.800 0.082 0.000 2.564 31 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.273 31 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.273 31 G C 0.091 174.974 174.900 -0.028 0.000 1.242 31 G CA -0.506 44.613 45.100 0.032 0.000 0.951 31 G HN 1.135 nan 8.290 nan 0.000 0.564 32 G N -2.573 106.111 108.800 -0.194 0.000 2.368 32 G HA2 0.725 4.684 3.960 -0.002 0.000 0.301 32 G HA3 0.725 4.684 3.960 -0.002 0.000 0.301 32 G C -0.681 173.824 174.900 -0.658 0.000 1.640 32 G CA 0.760 45.458 45.100 -0.670 0.000 0.941 32 G HN 2.601 nan 8.290 nan 0.000 0.695 33 S N -0.670 114.523 115.700 -0.843 0.000 2.587 33 S HA 1.016 5.485 4.470 -0.002 0.000 0.269 33 S C 0.412 174.905 174.600 -0.177 0.000 1.154 33 S CA 0.234 58.244 58.200 -0.318 0.000 0.824 33 S CB 1.276 64.381 63.200 -0.159 0.000 1.118 33 S HN 2.955 nan 8.310 nan 0.000 0.462 34 G N 0.566 109.387 108.800 0.034 0.000 2.615 34 G HA2 0.064 4.023 3.960 -0.002 0.000 0.218 34 G HA3 0.064 4.023 3.960 -0.002 0.000 0.218 34 G C -0.571 174.455 174.900 0.210 0.000 1.339 34 G CA -0.309 44.841 45.100 0.084 0.000 0.884 34 G HN 1.364 nan 8.290 nan 0.000 0.559 35 T N 3.421 118.067 114.554 0.153 0.000 2.795 35 T HA 0.611 4.959 4.350 -0.002 0.000 0.282 35 T C -2.231 172.574 174.700 0.174 0.000 0.980 35 T CA -0.491 61.694 62.100 0.141 0.000 1.012 35 T CB 1.647 70.556 68.868 0.068 0.000 0.936 35 T HN 0.542 nan 8.240 nan 0.000 0.457 36 P HA -0.021 nan 4.420 nan 0.000 0.263 36 P C 1.150 178.508 177.300 0.097 0.000 1.175 36 P CA -0.115 63.070 63.100 0.141 0.000 0.761 36 P CB 0.370 32.067 31.700 -0.004 0.000 0.794 37 V N -0.581 119.388 119.914 0.092 0.000 3.129 37 V HA 0.044 4.163 4.120 -0.002 0.000 0.259 37 V C 0.406 176.525 176.094 0.042 0.000 1.116 37 V CA 1.485 63.809 62.300 0.040 0.000 1.127 37 V CB -1.077 30.737 31.823 -0.014 0.000 0.742 37 V HN 0.639 nan 8.190 nan 0.000 0.474 38 D N -2.814 117.628 120.400 0.071 0.000 2.865 38 D HA 0.158 4.797 4.640 -0.002 0.000 0.343 38 D C 0.109 176.449 176.300 0.066 0.000 1.372 38 D CA -0.118 53.921 54.000 0.065 0.000 0.862 38 D CB -0.096 40.753 40.800 0.082 0.000 1.425 38 D HN -0.145 nan 8.370 nan 0.000 0.501 39 D N -0.505 119.927 120.400 0.052 0.000 2.178 39 D HA -0.026 4.613 4.640 -0.002 0.000 0.202 39 D C 1.778 178.108 176.300 0.049 0.000 0.974 39 D CA 0.565 54.591 54.000 0.043 0.000 0.841 39 D CB 0.170 40.992 40.800 0.037 0.000 0.953 39 D HN 0.291 nan 8.370 nan 0.000 0.478 40 L N 0.574 121.817 121.223 0.033 0.000 2.044 40 L HA -0.165 4.174 4.340 -0.002 0.000 0.205 40 L C 1.980 178.863 176.870 0.022 0.000 1.075 40 L CA 1.334 56.150 54.840 -0.039 0.000 0.747 40 L CB -0.040 41.839 42.059 -0.300 0.000 0.903 40 L HN -0.125 nan 8.230 nan 0.000 0.435 41 D N -0.130 120.346 120.400 0.127 0.000 2.178 41 D HA -0.248 4.391 4.640 -0.002 0.000 0.201 41 D C 2.243 178.599 176.300 0.094 0.000 0.980 41 D CA 1.043 55.156 54.000 0.188 0.000 0.842 41 D CB 0.094 41.038 40.800 0.239 0.000 0.948 41 D HN 0.092 nan 8.370 nan 0.000 0.472 42 R N -0.748 119.778 120.500 0.043 0.000 2.096 42 R HA -0.075 4.264 4.340 -0.002 0.000 0.235 42 R C 2.313 178.616 176.300 0.005 0.000 1.127 42 R CA 1.341 57.427 56.100 -0.023 0.000 0.968 42 R CB -0.371 29.924 30.300 -0.008 0.000 0.861 42 R HN 0.255 nan 8.270 nan 0.000 0.440 43 c N -0.772 117.881 118.600 0.087 0.000 2.413 43 c HA -0.144 4.425 4.570 -0.002 0.000 0.276 43 c C 2.805 177.010 174.090 0.191 0.000 1.248 43 c CA 0.443 56.864 56.329 0.154 0.000 1.742 43 c CB -0.965 41.748 42.510 0.339 0.000 2.017 43 c HN 0.667 nan 8.230 nan 0.000 0.481 44 c N -0.159 118.581 118.600 0.233 0.000 2.446 44 c HA -0.143 4.425 4.570 -0.002 0.000 0.277 44 c C 2.804 176.981 174.090 0.146 0.000 1.275 44 c CA 1.219 57.702 56.329 0.256 0.000 1.727 44 c CB -1.553 41.123 42.510 0.277 0.000 2.010 44 c HN 0.698 nan 8.230 nan 0.000 0.486 45 Q N 0.758 120.516 119.800 -0.070 0.000 2.061 45 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 45 Q C 2.116 178.035 176.000 -0.135 0.000 0.984 45 Q CA 2.057 57.653 55.803 -0.346 0.000 0.846 45 Q CB -0.043 28.226 28.738 -0.781 0.000 0.902 45 Q HN 0.530 nan 8.270 nan 0.000 0.421 46 V N 0.619 120.486 119.914 -0.079 0.000 2.407 46 V HA -0.261 3.858 4.120 -0.002 0.000 0.248 46 V C 2.402 178.476 176.094 -0.034 0.000 1.055 46 V CA 2.131 64.400 62.300 -0.052 0.000 1.049 46 V CB -0.876 30.925 31.823 -0.036 0.000 0.662 46 V HN 0.560 nan 8.190 nan 0.000 0.455 47 H N -0.071 118.930 119.070 -0.115 0.000 2.395 47 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 47 H C 2.028 177.207 175.328 -0.248 0.000 1.070 47 H CA 1.581 57.490 56.048 -0.230 0.000 1.356 47 H CB 0.198 29.812 29.762 -0.248 0.000 1.401 47 H HN 0.390 nan 8.280 nan 0.000 0.524 48 D N 0.386 120.749 120.400 -0.062 0.000 2.117 48 D HA -0.140 4.499 4.640 -0.002 0.000 0.197 48 D C 1.969 178.249 176.300 -0.033 0.000 0.987 48 D CA 0.828 54.811 54.000 -0.029 0.000 0.829 48 D CB -0.488 40.412 40.800 0.166 0.000 0.961 48 D HN 0.400 nan 8.370 nan 0.000 0.460 49 N N -0.430 118.251 118.700 -0.031 0.000 2.069 49 N HA -0.160 4.579 4.740 -0.002 0.000 0.191 49 N C 1.871 177.352 175.510 -0.049 0.000 1.031 49 N CA 1.325 54.358 53.050 -0.028 0.000 0.852 49 N CB -0.173 38.291 38.487 -0.039 0.000 1.018 49 N HN 0.150 nan 8.380 nan 0.000 0.423 50 c N -0.416 118.122 118.600 -0.103 0.000 2.425 50 c HA -0.084 4.485 4.570 -0.002 0.000 0.277 50 c C 2.260 176.328 174.090 -0.036 0.000 1.280 50 c CA 0.425 56.694 56.329 -0.099 0.000 1.744 50 c CB -1.564 40.851 42.510 -0.158 0.000 1.989 50 c HN 0.468 nan 8.230 nan 0.000 0.491 51 Y N 1.542 121.652 120.300 -0.317 0.000 2.181 51 Y HA -0.104 4.445 4.550 -0.002 0.000 0.288 51 Y C 2.638 178.436 175.900 -0.170 0.000 1.146 51 Y CA 1.330 59.247 58.100 -0.305 0.000 1.164 51 Y CB -1.228 37.003 38.460 -0.382 0.000 0.982 51 Y HN 0.459 nan 8.280 nan 0.000 0.515 52 N N 0.317 119.046 118.700 0.048 0.000 2.061 52 N HA -0.193 4.546 4.740 -0.002 0.000 0.193 52 N C 1.646 177.153 175.510 -0.005 0.000 1.030 52 N CA 1.601 54.662 53.050 0.018 0.000 0.856 52 N CB 0.017 38.517 38.487 0.022 0.000 1.023 52 N HN 0.372 nan 8.380 nan 0.000 0.424 53 E N 0.889 121.080 120.200 -0.015 0.000 2.072 53 E HA -0.082 4.267 4.350 -0.002 0.000 0.191 53 E C 1.968 178.544 176.600 -0.040 0.000 0.985 53 E CA 0.709 57.093 56.400 -0.026 0.000 0.801 53 E CB -0.470 29.211 29.700 -0.031 0.000 0.750 53 E HN 0.353 nan 8.360 nan 0.000 0.452 54 A N 1.589 124.375 122.820 -0.056 0.000 1.908 54 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 54 A C 1.958 179.488 177.584 -0.091 0.000 1.181 54 A CA 1.604 53.589 52.037 -0.087 0.000 0.627 54 A CB -0.575 18.345 19.000 -0.132 0.000 0.818 54 A HN 0.229 nan 8.150 nan 0.000 0.445 55 E N -0.380 119.774 120.200 -0.077 0.000 2.463 55 E HA -0.142 4.207 4.350 -0.002 0.000 0.201 55 E C 1.437 178.026 176.600 -0.018 0.000 1.045 55 E CA 0.777 57.153 56.400 -0.040 0.000 0.872 55 E CB -0.089 29.606 29.700 -0.008 0.000 0.797 55 E HN 0.602 nan 8.360 nan 0.000 0.538 56 K N 0.282 120.666 120.400 -0.026 0.000 2.459 56 K HA 0.083 4.402 4.320 -0.002 0.000 0.193 56 K C 0.462 177.042 176.600 -0.034 0.000 1.030 56 K CA 0.156 56.431 56.287 -0.019 0.000 1.026 56 K CB 0.317 32.807 32.500 -0.017 0.000 0.809 56 K HN 0.093 nan 8.250 nan 0.000 0.504 57 I N 1.484 122.020 120.570 -0.057 0.000 2.471 57 I HA -0.038 4.130 4.170 -0.002 0.000 0.286 57 I C 0.527 176.587 176.117 -0.095 0.000 1.079 57 I CA -0.243 61.012 61.300 -0.075 0.000 1.398 57 I CB 1.253 39.197 38.000 -0.093 0.000 1.403 57 I HN -0.048 nan 8.210 nan 0.000 0.530 58 S N 4.610 120.260 115.700 -0.084 0.000 2.516 58 S HA 0.300 4.769 4.470 -0.002 0.000 0.282 58 S C 1.045 175.531 174.600 -0.190 0.000 1.286 58 S CA 0.616 58.765 58.200 -0.085 0.000 1.066 58 S CB 0.241 63.411 63.200 -0.050 0.000 0.884 58 S HN 1.057 nan 8.310 nan 0.000 0.491 59 G N 3.065 111.709 108.800 -0.259 0.000 2.148 59 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.254 59 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.254 59 G C 0.324 174.560 174.900 -1.106 0.000 0.981 59 G CA 0.119 44.791 45.100 -0.713 0.000 0.670 59 G HN 0.945 nan 8.290 nan 0.000 0.528 60 c N 2.504 120.740 118.600 -0.606 0.000 2.281 60 c HA 0.679 5.248 4.570 -0.002 0.000 0.336 60 c C 0.017 173.952 174.090 -0.259 0.000 1.217 60 c CA -0.992 55.086 56.329 -0.419 0.000 1.730 60 c CB -0.991 41.390 42.510 -0.215 0.000 2.338 60 c HN 0.356 nan 8.230 nan 0.000 0.521 61 W N 7.967 129.237 121.300 -0.050 0.000 2.394 61 W HA 0.332 4.992 4.660 -0.001 0.000 0.312 61 W C -1.811 174.588 176.519 -0.200 0.000 0.981 61 W CA -2.566 54.722 57.345 -0.095 0.000 1.519 61 W CB 0.070 29.568 29.460 0.064 0.000 1.304 61 W HN 0.582 nan 8.180 nan 0.000 0.412 62 P HA -0.268 nan 4.420 nan 0.000 0.217 62 P C 1.340 178.424 177.300 -0.361 0.000 1.162 62 P CA 2.176 64.916 63.100 -0.600 0.000 0.901 62 P CB 0.160 30.901 31.700 -1.599 0.000 0.793 63 Y N -2.936 117.229 120.300 -0.225 0.000 2.509 63 Y HA -0.041 4.508 4.550 -0.002 0.000 0.293 63 Y C 1.806 177.758 175.900 0.086 0.000 1.133 63 Y CA 0.687 58.747 58.100 -0.066 0.000 1.283 63 Y CB -0.734 37.645 38.460 -0.135 0.000 1.001 63 Y HN -0.037 nan 8.280 nan 0.000 0.555 64 F N -0.820 119.272 119.950 0.237 0.000 2.717 64 F HA 0.233 4.759 4.527 -0.002 0.000 0.297 64 F C 1.016 176.905 175.800 0.148 0.000 1.113 64 F CA -0.592 57.529 58.000 0.202 0.000 1.319 64 F CB -0.257 38.890 39.000 0.245 0.000 1.097 64 F HN -0.333 nan 8.300 nan 0.000 0.595 65 K N 1.250 121.807 120.400 0.261 0.000 2.339 65 K HA 0.200 4.518 4.320 -0.002 0.000 0.286 65 K C -0.319 176.323 176.600 0.070 0.000 1.050 65 K CA 0.348 56.727 56.287 0.154 0.000 0.956 65 K CB 0.324 32.884 32.500 0.100 0.000 0.990 65 K HN -0.093 nan 8.250 nan 0.000 0.475 66 T N 5.865 120.440 114.554 0.034 0.000 2.743 66 T HA 0.330 4.679 4.350 -0.002 0.000 0.293 66 T C -0.725 173.972 174.700 -0.006 0.000 0.945 66 T CA -0.255 61.801 62.100 -0.073 0.000 1.030 66 T CB -0.064 68.796 68.868 -0.015 0.000 0.912 66 T HN 0.500 nan 8.240 nan 0.000 0.483 67 Y N 0.540 120.908 120.300 0.115 0.000 2.730 67 Y HA 0.842 5.391 4.550 -0.002 0.000 0.325 67 Y C 0.138 176.136 175.900 0.162 0.000 1.132 67 Y CA -1.973 56.192 58.100 0.108 0.000 1.206 67 Y CB 0.688 39.200 38.460 0.087 0.000 1.390 67 Y HN 0.430 nan 8.280 nan 0.000 0.555 68 S N 0.647 116.630 115.700 0.471 0.000 2.478 68 S HA 0.712 5.181 4.470 -0.002 0.000 0.312 68 S C -1.598 173.228 174.600 0.376 0.000 1.094 68 S CA -0.434 57.950 58.200 0.308 0.000 1.081 68 S CB -0.185 63.108 63.200 0.154 0.000 1.007 68 S HN 0.798 nan 8.310 nan 0.000 0.475 69 Y N 1.259 121.671 120.300 0.185 0.000 2.705 69 Y HA 0.771 5.320 4.550 -0.002 0.000 0.332 69 Y C -1.164 174.792 175.900 0.093 0.000 1.221 69 Y CA -1.077 57.101 58.100 0.129 0.000 1.059 69 Y CB 0.910 39.477 38.460 0.179 0.000 1.298 69 Y HN 0.546 nan 8.280 nan 0.000 0.459 70 E N 0.872 121.056 120.200 -0.027 0.000 2.314 70 E HA 0.512 4.861 4.350 -0.002 0.000 0.272 70 E C -1.911 174.732 176.600 0.072 0.000 0.884 70 E CA -0.948 55.375 56.400 -0.130 0.000 0.753 70 E CB 2.403 32.070 29.700 -0.056 0.000 1.213 70 E HN 0.979 nan 8.360 nan 0.000 0.432 71 c N 3.131 121.758 118.600 0.046 0.000 2.303 71 c HA 0.745 5.314 4.570 -0.002 0.000 0.326 71 c C -0.537 173.583 174.090 0.051 0.000 1.285 71 c CA -0.147 56.251 56.329 0.116 0.000 1.675 71 c CB 0.193 42.801 42.510 0.163 0.000 2.289 71 c HN 0.516 nan 8.230 nan 0.000 0.512 72 S N 4.960 120.689 115.700 0.048 0.000 2.775 72 S HA 0.411 4.880 4.470 -0.002 0.000 0.277 72 S C -0.465 174.153 174.600 0.030 0.000 1.156 72 S CA -0.176 58.041 58.200 0.029 0.000 1.081 72 S CB 0.360 63.571 63.200 0.019 0.000 1.054 72 S HN 0.979 nan 8.310 nan 0.000 0.482 73 Q N 2.847 122.664 119.800 0.029 0.000 2.463 73 Q HA -0.211 4.128 4.340 -0.002 0.000 0.299 73 Q C 0.931 176.948 176.000 0.029 0.000 1.353 73 Q CA 0.917 56.736 55.803 0.026 0.000 0.828 73 Q CB -1.880 26.870 28.738 0.020 0.000 1.157 73 Q HN 1.688 nan 8.270 nan 0.000 0.436 74 G N -1.560 107.262 108.800 0.037 0.000 2.179 74 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.260 74 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.260 74 G C 0.197 175.117 174.900 0.034 0.000 0.977 74 G CA 0.485 45.607 45.100 0.035 0.000 0.641 74 G HN 0.389 nan 8.290 nan 0.000 0.533 75 T N 0.823 115.399 114.554 0.037 0.000 2.895 75 T HA 0.694 5.043 4.350 -0.002 0.000 0.283 75 T C -0.760 173.974 174.700 0.058 0.000 1.014 75 T CA -0.372 61.749 62.100 0.035 0.000 1.037 75 T CB 1.548 70.432 68.868 0.027 0.000 1.006 75 T HN 0.170 nan 8.240 nan 0.000 0.468 76 L N 2.336 123.593 121.223 0.057 0.000 2.386 76 L HA 0.715 5.054 4.340 -0.002 0.000 0.271 76 L C 0.029 176.945 176.870 0.077 0.000 0.993 76 L CA -0.331 54.568 54.840 0.097 0.000 0.819 76 L CB 1.960 44.061 42.059 0.070 0.000 1.294 76 L HN 0.674 nan 8.230 nan 0.000 0.414 77 T N 2.305 116.926 114.554 0.112 0.000 2.933 77 T HA 0.468 4.817 4.350 -0.002 0.000 0.305 77 T C -1.194 173.568 174.700 0.103 0.000 1.092 77 T CA -0.240 61.902 62.100 0.070 0.000 1.008 77 T CB 0.803 69.697 68.868 0.043 0.000 1.102 77 T HN 0.612 nan 8.240 nan 0.000 0.469 78 c N 5.804 124.433 118.600 0.048 0.000 2.325 78 c HA 0.554 5.123 4.570 -0.002 0.000 0.347 78 c C 0.656 174.771 174.090 0.041 0.000 1.263 78 c CA -1.076 55.278 56.329 0.042 0.000 1.806 78 c CB -0.167 42.312 42.510 -0.052 0.000 2.405 78 c HN 0.721 nan 8.230 nan 0.000 0.537 79 K N 1.880 122.320 120.400 0.066 0.000 2.149 79 K HA 0.180 4.499 4.320 -0.002 0.000 0.245 79 K C 1.372 177.989 176.600 0.028 0.000 1.024 79 K CA 0.052 56.364 56.287 0.043 0.000 0.899 79 K CB 0.333 32.861 32.500 0.047 0.000 1.038 79 K HN 0.894 nan 8.250 nan 0.000 0.496 80 G N 0.976 109.787 108.800 0.018 0.000 2.484 80 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.218 80 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.218 80 G C 0.679 175.587 174.900 0.014 0.000 1.130 80 G CA 0.446 45.552 45.100 0.011 0.000 0.784 80 G HN 0.681 nan 8.290 nan 0.000 0.543 81 D N 0.783 121.196 120.400 0.022 0.000 2.378 81 D HA -0.046 4.593 4.640 -0.002 0.000 0.227 81 D C 0.197 176.516 176.300 0.031 0.000 1.012 81 D CA -0.127 53.887 54.000 0.023 0.000 0.905 81 D CB -0.404 40.410 40.800 0.024 0.000 0.895 81 D HN 0.047 nan 8.370 nan 0.000 0.532 82 N N 2.365 121.087 118.700 0.037 0.000 2.497 82 N HA 0.002 4.741 4.740 -0.002 0.000 0.268 82 N C 0.634 176.155 175.510 0.018 0.000 1.171 82 N CA -0.196 52.880 53.050 0.044 0.000 0.948 82 N CB 0.788 39.302 38.487 0.045 0.000 1.069 82 N HN 0.342 nan 8.380 nan 0.000 0.460 83 N N 0.877 119.585 118.700 0.014 0.000 2.328 83 N HA 0.103 4.842 4.740 -0.002 0.000 0.277 83 N C 0.849 176.348 175.510 -0.017 0.000 1.286 83 N CA -0.250 52.796 53.050 -0.007 0.000 0.949 83 N CB -0.087 38.391 38.487 -0.016 0.000 1.136 83 N HN 0.385 nan 8.380 nan 0.000 0.550 84 A N -0.665 122.136 122.820 -0.031 0.000 1.930 84 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 84 A C 2.589 180.143 177.584 -0.050 0.000 1.175 84 A CA 1.525 53.538 52.037 -0.040 0.000 0.627 84 A CB -1.305 17.669 19.000 -0.044 0.000 0.815 84 A HN 0.804 nan 8.150 nan 0.000 0.443 85 c N -0.634 117.932 118.600 -0.058 0.000 2.436 85 c HA 0.073 4.642 4.570 -0.002 0.000 0.277 85 c C 3.144 177.211 174.090 -0.038 0.000 1.241 85 c CA 1.427 57.713 56.329 -0.071 0.000 1.721 85 c CB -1.280 41.170 42.510 -0.100 0.000 2.043 85 c HN 0.670 nan 8.230 nan 0.000 0.472 86 A N 0.332 123.155 122.820 0.005 0.000 1.898 86 A HA 0.148 4.466 4.320 -0.002 0.000 0.216 86 A C 2.477 180.065 177.584 0.006 0.000 1.181 86 A CA 2.208 54.294 52.037 0.082 0.000 0.620 86 A CB -1.172 17.900 19.000 0.119 0.000 0.819 86 A HN 0.893 nan 8.150 nan 0.000 0.442 87 A N -0.366 122.437 122.820 -0.028 0.000 1.902 87 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 87 A C 2.436 179.957 177.584 -0.105 0.000 1.181 87 A CA 2.078 54.074 52.037 -0.068 0.000 0.623 87 A CB -0.793 18.180 19.000 -0.045 0.000 0.818 87 A HN 0.476 nan 8.150 nan 0.000 0.443 88 S N -0.314 115.333 115.700 -0.088 0.000 2.368 88 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 88 S C 1.875 176.404 174.600 -0.118 0.000 1.029 88 S CA 1.343 59.486 58.200 -0.096 0.000 0.988 88 S CB -0.519 62.632 63.200 -0.081 0.000 0.838 88 S HN 0.329 nan 8.310 nan 0.000 0.462 89 V N 1.069 120.913 119.914 -0.117 0.000 2.295 89 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 89 V C 2.601 178.553 176.094 -0.236 0.000 1.049 89 V CA 1.645 63.883 62.300 -0.105 0.000 1.024 89 V CB -0.882 30.931 31.823 -0.016 0.000 0.648 89 V HN 0.716 nan 8.190 nan 0.000 0.447 90 c N 0.402 118.660 118.600 -0.570 0.000 2.413 90 c HA -0.214 4.355 4.570 -0.002 0.000 0.276 90 c C 2.620 176.432 174.090 -0.465 0.000 1.236 90 c CA 1.804 57.509 56.329 -1.040 0.000 1.735 90 c CB -1.050 40.887 42.510 -0.955 0.000 2.031 90 c HN 0.708 nan 8.230 nan 0.000 0.474 91 D N -0.610 119.625 120.400 -0.275 0.000 2.117 91 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 91 D C 2.211 178.424 176.300 -0.145 0.000 0.987 91 D CA 1.681 55.578 54.000 -0.172 0.000 0.829 91 D CB -0.279 40.448 40.800 -0.122 0.000 0.961 91 D HN 0.606 nan 8.370 nan 0.000 0.460 92 c N 0.391 118.912 118.600 -0.132 0.000 2.413 92 c HA -0.113 4.456 4.570 -0.002 0.000 0.276 92 c C 2.224 176.265 174.090 -0.082 0.000 1.236 92 c CA 0.679 56.946 56.329 -0.103 0.000 1.735 92 c CB -0.837 41.597 42.510 -0.127 0.000 2.031 92 c HN 0.406 nan 8.230 nan 0.000 0.474 93 D N 0.410 120.718 120.400 -0.153 0.000 2.117 93 D HA -0.099 4.540 4.640 -0.002 0.000 0.198 93 D C 2.353 178.570 176.300 -0.138 0.000 0.982 93 D CA 1.127 54.975 54.000 -0.253 0.000 0.828 93 D CB -0.457 40.246 40.800 -0.163 0.000 0.967 93 D HN 0.651 nan 8.370 nan 0.000 0.464 94 R N 0.603 121.011 120.500 -0.153 0.000 2.092 94 R HA 0.010 4.349 4.340 -0.002 0.000 0.231 94 R C 2.293 178.517 176.300 -0.127 0.000 1.119 94 R CA 0.818 56.847 56.100 -0.119 0.000 0.970 94 R CB -0.799 29.440 30.300 -0.102 0.000 0.864 94 R HN 0.159 nan 8.270 nan 0.000 0.440 95 L N 0.987 122.134 121.223 -0.126 0.000 2.083 95 L HA -0.071 4.268 4.340 -0.002 0.000 0.209 95 L C 2.883 179.642 176.870 -0.185 0.000 1.083 95 L CA 1.263 56.031 54.840 -0.121 0.000 0.752 95 L CB -0.505 41.500 42.059 -0.091 0.000 0.899 95 L HN 0.409 nan 8.230 nan 0.000 0.433 96 A N -0.083 122.582 122.820 -0.259 0.000 1.873 96 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 96 A C 2.525 179.581 177.584 -0.880 0.000 1.186 96 A CA 1.560 53.282 52.037 -0.525 0.000 0.616 96 A CB -0.700 17.910 19.000 -0.649 0.000 0.823 96 A HN 0.375 nan 8.150 nan 0.000 0.442 97 A N -0.049 122.422 122.820 -0.581 0.000 1.933 97 A HA -0.077 4.242 4.320 -0.002 0.000 0.218 97 A C 2.116 179.525 177.584 -0.292 0.000 1.175 97 A CA 1.509 53.238 52.037 -0.514 0.000 0.628 97 A CB -0.610 18.260 19.000 -0.216 0.000 0.814 97 A HN 0.502 nan 8.150 nan 0.000 0.444 98 I N -1.014 119.442 120.570 -0.189 0.000 2.179 98 I HA -0.301 3.868 4.170 -0.002 0.000 0.242 98 I C 2.701 178.775 176.117 -0.073 0.000 1.088 98 I CA 1.258 62.501 61.300 -0.095 0.000 1.357 98 I CB -0.496 37.462 38.000 -0.071 0.000 1.051 98 I HN 0.549 nan 8.210 nan 0.000 0.409 99 c N 1.083 119.618 118.600 -0.108 0.000 2.413 99 c HA -0.226 4.343 4.570 -0.002 0.000 0.276 99 c C 2.850 177.005 174.090 0.109 0.000 1.236 99 c CA 0.740 57.059 56.329 -0.017 0.000 1.735 99 c CB -1.107 41.382 42.510 -0.036 0.000 2.031 99 c HN 0.438 nan 8.230 nan 0.000 0.474 100 F N 1.748 121.622 119.950 -0.126 0.000 2.202 100 F HA -0.009 4.517 4.527 -0.001 0.000 0.301 100 F C 2.607 178.377 175.800 -0.049 0.000 1.082 100 F CA 1.086 58.991 58.000 -0.159 0.000 1.313 100 F CB -1.667 37.041 39.000 -0.488 0.000 1.024 100 F HN 0.339 nan 8.300 nan 0.000 0.495 101 A N -0.194 122.706 122.820 0.133 0.000 2.066 101 A HA 0.088 4.407 4.320 -0.002 0.000 0.218 101 A C 2.486 180.123 177.584 0.089 0.000 1.157 101 A CA 1.483 53.582 52.037 0.103 0.000 0.670 101 A CB -1.207 17.826 19.000 0.055 0.000 0.804 101 A HN 0.368 nan 8.150 nan 0.000 0.453 102 G N -1.318 107.529 108.800 0.078 0.000 2.986 102 G HA2 0.429 4.388 3.960 -0.002 0.000 0.213 102 G HA3 0.429 4.388 3.960 -0.002 0.000 0.213 102 G C 0.538 175.479 174.900 0.067 0.000 1.156 102 G CA 0.631 45.767 45.100 0.061 0.000 0.763 102 G HN 0.721 nan 8.290 nan 0.000 0.547 103 A N 0.995 123.867 122.820 0.086 0.000 2.309 103 A HA 0.698 5.017 4.320 -0.002 0.000 0.298 103 A C -2.305 175.323 177.584 0.073 0.000 1.165 103 A CA -1.211 50.867 52.037 0.069 0.000 0.821 103 A CB 0.552 19.588 19.000 0.060 0.000 1.102 103 A HN 0.114 nan 8.150 nan 0.000 0.500 104 P HA 0.077 nan 4.420 nan 0.000 0.266 104 P C -1.065 176.281 177.300 0.077 0.000 1.195 104 P CA 0.389 63.534 63.100 0.076 0.000 0.768 104 P CB 0.110 31.846 31.700 0.060 0.000 0.838 105 Y N 3.071 123.367 120.300 -0.006 0.000 2.425 105 Y HA 0.277 4.826 4.550 -0.002 0.000 0.347 105 Y C 0.235 176.181 175.900 0.078 0.000 0.976 105 Y CA -0.597 57.483 58.100 -0.034 0.000 1.190 105 Y CB 0.352 38.747 38.460 -0.108 0.000 1.136 105 Y HN 0.248 nan 8.280 nan 0.000 0.517 106 N N 5.115 123.767 118.700 -0.081 0.000 2.485 106 N HA 0.079 4.818 4.740 -0.002 0.000 0.243 106 N C 0.215 175.713 175.510 -0.020 0.000 0.987 106 N CA -0.248 52.814 53.050 0.020 0.000 0.940 106 N CB 0.648 39.149 38.487 0.023 0.000 1.122 106 N HN 0.720 nan 8.380 nan 0.000 0.509 107 D N 1.797 122.282 120.400 0.141 0.000 2.228 107 D HA -0.203 4.436 4.640 -0.002 0.000 0.203 107 D C 1.134 177.473 176.300 0.065 0.000 0.988 107 D CA 0.857 54.972 54.000 0.191 0.000 0.864 107 D CB 0.087 40.996 40.800 0.181 0.000 0.928 107 D HN 0.644 nan 8.370 nan 0.000 0.469 108 N N 0.546 119.243 118.700 -0.005 0.000 2.520 108 N HA -0.101 4.638 4.740 -0.002 0.000 0.185 108 N C 0.700 176.124 175.510 -0.144 0.000 1.068 108 N CA 0.475 53.495 53.050 -0.049 0.000 0.911 108 N CB 0.144 38.607 38.487 -0.041 0.000 0.961 108 N HN 0.050 nan 8.380 nan 0.000 0.446 109 N N -0.404 118.131 118.700 -0.276 0.000 2.236 109 N HA -0.043 4.696 4.740 -0.002 0.000 0.196 109 N C -0.673 174.353 175.510 -0.807 0.000 1.114 109 N CA -0.093 52.620 53.050 -0.561 0.000 0.859 109 N CB 0.079 38.135 38.487 -0.719 0.000 0.982 109 N HN 0.270 nan 8.380 nan 0.000 0.493 110 Y N 2.195 122.168 120.300 -0.545 0.000 2.304 110 Y HA 0.166 4.715 4.550 -0.002 0.000 0.328 110 Y C 0.919 176.710 175.900 -0.182 0.000 1.123 110 Y CA -0.633 57.281 58.100 -0.310 0.000 1.218 110 Y CB 0.253 38.714 38.460 0.000 0.000 1.207 110 Y HN 0.168 nan 8.280 nan 0.000 0.495 111 N N 4.969 123.074 118.700 -0.991 0.000 2.696 111 N HA -0.237 4.502 4.740 -0.002 0.000 0.256 111 N C -0.720 174.583 175.510 -0.345 0.000 1.031 111 N CA 0.570 53.210 53.050 -0.683 0.000 0.730 111 N CB -0.744 37.329 38.487 -0.689 0.000 0.894 111 N HN 0.750 nan 8.380 nan 0.000 0.544 112 I N -2.196 118.196 120.570 -0.297 0.000 2.713 112 I HA 0.315 4.484 4.170 -0.002 0.000 0.300 112 I C 0.522 176.546 176.117 -0.155 0.000 1.009 112 I CA -0.643 60.536 61.300 -0.202 0.000 1.305 112 I CB 0.786 38.665 38.000 -0.201 0.000 1.430 112 I HN -0.021 nan 8.210 nan 0.000 0.546 113 D N 3.664 123.995 120.400 -0.115 0.000 2.338 113 D HA 0.201 4.840 4.640 -0.002 0.000 0.255 113 D C 0.885 177.131 176.300 -0.089 0.000 1.237 113 D CA -0.136 53.808 54.000 -0.093 0.000 0.883 113 D CB 0.745 41.503 40.800 -0.070 0.000 1.087 113 D HN 0.609 nan 8.370 nan 0.000 0.485 114 L N 3.485 124.652 121.223 -0.093 0.000 2.131 114 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 114 L C 2.220 179.048 176.870 -0.071 0.000 1.092 114 L CA 0.920 55.707 54.840 -0.090 0.000 0.759 114 L CB -0.383 41.620 42.059 -0.093 0.000 0.903 114 L HN 0.429 nan 8.230 nan 0.000 0.435 115 K N 0.453 120.817 120.400 -0.060 0.000 2.097 115 K HA -0.099 4.219 4.320 -0.002 0.000 0.206 115 K C 2.222 178.796 176.600 -0.043 0.000 1.049 115 K CA 1.422 57.681 56.287 -0.047 0.000 0.933 115 K CB -0.216 32.259 32.500 -0.040 0.000 0.717 115 K HN 0.298 nan 8.250 nan 0.000 0.442 116 A N 1.180 123.973 122.820 -0.046 0.000 1.975 116 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 116 A C 1.798 179.358 177.584 -0.040 0.000 1.170 116 A CA 0.666 52.679 52.037 -0.040 0.000 0.656 116 A CB 0.054 19.030 19.000 -0.041 0.000 0.821 116 A HN 0.124 nan 8.150 nan 0.000 0.449 117 R N -1.607 118.863 120.500 -0.050 0.000 2.365 117 R HA 0.152 4.491 4.340 -0.002 0.000 0.223 117 R C -0.390 175.886 176.300 -0.039 0.000 0.899 117 R CA 0.371 56.444 56.100 -0.045 0.000 1.059 117 R CB 0.290 30.555 30.300 -0.059 0.000 1.086 117 R HN 0.460 nan 8.270 nan 0.000 0.522 118 c N 1.957 120.528 118.600 -0.049 0.000 3.114 118 c HA 0.329 4.898 4.570 -0.002 0.000 0.215 118 c C 0.123 174.184 174.090 -0.047 0.000 1.759 118 c CA -1.021 55.277 56.329 -0.052 0.000 1.455 118 c CB -0.468 41.983 42.510 -0.100 0.000 2.528 118 c HN 0.234 nan 8.230 nan 0.000 0.511 119 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 119 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 119 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 119 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 119 Q HN 0.000 nan 8.270 nan 0.000 0.481