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 1hby_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDQSIFR RP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.340 176.300 0.066 0.000 2.045 2 D CA 0.000 54.031 54.000 0.051 0.000 0.868 2 D CB 0.000 40.834 40.800 0.056 0.000 0.688 3 N N -0.894 117.860 118.700 0.090 0.000 2.305 3 N HA 0.153 4.895 4.740 0.004 0.000 0.248 3 N C 0.551 176.162 175.510 0.169 0.000 1.290 3 N CA 0.630 53.764 53.050 0.139 0.000 0.873 3 N CB 0.856 39.427 38.487 0.139 0.000 1.261 3 N HN 0.332 nan 8.380 nan 0.000 0.504 4 S N -0.091 115.689 115.700 0.134 0.000 2.428 4 S HA -0.047 4.425 4.470 0.004 0.000 0.230 4 S C 1.957 176.700 174.600 0.239 0.000 1.014 4 S CA 0.366 58.647 58.200 0.135 0.000 0.957 4 S CB -0.207 63.089 63.200 0.160 0.000 0.784 4 S HN 0.322 nan 8.310 nan 0.000 0.499 5 R N -0.536 120.107 120.500 0.239 0.000 2.092 5 R HA 0.016 4.358 4.340 0.004 0.000 0.231 5 R C 2.250 178.729 176.300 0.298 0.000 1.119 5 R CA 1.460 57.719 56.100 0.264 0.000 0.970 5 R CB -0.513 29.895 30.300 0.180 0.000 0.864 5 R HN 0.617 nan 8.270 nan 0.000 0.440 6 Y N 1.030 121.405 120.300 0.126 0.000 2.200 6 Y HA -0.179 4.373 4.550 0.004 0.000 0.290 6 Y C 2.283 178.282 175.900 0.165 0.000 1.137 6 Y CA 1.863 60.036 58.100 0.121 0.000 1.163 6 Y CB -0.607 37.879 38.460 0.043 0.000 0.988 6 Y HN 0.112 nan 8.280 nan 0.000 0.518 7 T N -2.692 111.804 114.554 -0.097 0.000 2.915 7 T HA -0.162 4.190 4.350 0.004 0.000 0.269 7 T C 1.724 176.309 174.700 -0.192 0.000 1.071 7 T CA 1.593 63.541 62.100 -0.254 0.000 1.132 7 T CB -0.645 68.109 68.868 -0.190 0.000 0.878 7 T HN 0.452 nan 8.240 nan 0.000 0.479 8 H N -0.244 118.835 119.070 0.015 0.000 2.395 8 H HA 0.107 4.665 4.556 0.002 0.000 0.299 8 H C 1.887 177.230 175.328 0.025 0.000 1.070 8 H CA 1.304 57.365 56.048 0.021 0.000 1.356 8 H CB -0.463 29.332 29.762 0.055 0.000 1.401 8 H HN 0.506 nan 8.280 nan 0.000 0.524 9 F N 1.472 121.470 119.950 0.081 0.000 2.134 9 F HA -0.172 4.356 4.527 0.003 0.000 0.299 9 F C 2.239 178.051 175.800 0.021 0.000 1.097 9 F CA 1.008 59.065 58.000 0.095 0.000 1.264 9 F CB -0.567 38.495 39.000 0.103 0.000 1.001 9 F HN -0.032 nan 8.300 nan 0.000 0.479 10 L N -0.481 120.693 121.223 -0.082 0.000 2.056 10 L HA -0.215 4.127 4.340 0.004 0.000 0.207 10 L C 2.385 179.208 176.870 -0.078 0.000 1.078 10 L CA 1.770 56.538 54.840 -0.119 0.000 0.749 10 L CB -1.210 40.754 42.059 -0.157 0.000 0.901 10 L HN 0.144 nan 8.230 nan 0.000 0.433 11 T N -0.865 113.634 114.554 -0.091 0.000 2.720 11 T HA -0.243 4.109 4.350 0.004 0.000 0.268 11 T C 1.867 176.506 174.700 -0.101 0.000 1.037 11 T CA 1.424 63.488 62.100 -0.061 0.000 1.144 11 T CB -0.140 68.697 68.868 -0.052 0.000 0.864 11 T HN 0.398 nan 8.240 nan 0.000 0.444 12 Q N -0.694 118.942 119.800 -0.274 0.000 2.331 12 Q HA 0.034 4.376 4.340 0.004 0.000 0.203 12 Q C 1.152 176.484 176.000 -1.114 0.000 0.944 12 Q CA 0.725 56.156 55.803 -0.620 0.000 0.892 12 Q CB 0.315 28.588 28.738 -0.774 0.000 0.983 12 Q HN 0.608 nan 8.270 nan 0.000 0.482 13 H N -2.223 116.510 119.070 -0.560 0.000 3.230 13 H HA 0.142 4.700 4.556 0.004 0.000 0.259 13 H C -1.085 174.069 175.328 -0.291 0.000 1.195 13 H CA -0.076 55.557 56.048 -0.692 0.000 1.112 13 H CB 0.679 29.845 29.762 -0.992 0.000 1.638 13 H HN 0.060 nan 8.280 nan 0.000 0.624 14 Y N 1.723 121.957 120.300 -0.109 0.000 2.361 14 Y HA 0.414 4.966 4.550 0.003 0.000 0.337 14 Y C -1.369 174.613 175.900 0.136 0.000 0.965 14 Y CA -1.344 56.758 58.100 0.002 0.000 1.091 14 Y CB 1.533 39.963 38.460 -0.051 0.000 1.182 14 Y HN -0.085 nan 8.280 nan 0.000 0.450 15 D N 4.603 124.763 120.400 -0.400 0.000 2.386 15 D HA 0.466 5.108 4.640 0.004 0.000 0.247 15 D C 0.416 176.452 176.300 -0.440 0.000 1.336 15 D CA 0.293 54.078 54.000 -0.358 0.000 0.976 15 D CB 1.448 42.227 40.800 -0.036 0.000 1.257 15 D HN 0.737 nan 8.370 nan 0.000 0.570 16 A N 4.287 126.664 122.820 -0.738 0.000 1.859 16 A HA -0.145 4.177 4.320 0.004 0.000 0.218 16 A C 1.022 178.539 177.584 -0.111 0.000 1.209 16 A CA 1.411 53.239 52.037 -0.349 0.000 0.639 16 A CB -0.133 18.779 19.000 -0.147 0.000 0.835 16 A HN 0.381 nan 8.150 nan 0.000 0.450 17 K N -0.553 119.772 120.400 -0.125 0.000 2.575 17 K HA 0.429 4.751 4.320 0.004 0.000 0.236 17 K C -2.254 174.233 176.600 -0.188 0.000 0.976 17 K CA -1.807 54.401 56.287 -0.131 0.000 0.985 17 K CB 1.482 33.933 32.500 -0.081 0.000 1.198 17 K HN 0.038 nan 8.250 nan 0.000 0.464 18 P HA -0.189 nan 4.420 nan 0.000 0.213 18 P C -0.538 176.542 177.300 -0.368 0.000 1.170 18 P CA 0.894 63.700 63.100 -0.490 0.000 0.902 18 P CB 0.187 31.322 31.700 -0.942 0.000 0.789 19 Q N -3.831 115.780 119.800 -0.315 0.000 0.681 19 Q HA -0.130 4.212 4.340 0.004 0.000 0.277 19 Q C 0.447 176.277 176.000 -0.282 0.000 1.077 19 Q CA 0.406 56.077 55.803 -0.221 0.000 0.486 19 Q CB -1.991 26.667 28.738 -0.133 0.000 5.131 19 Q HN 0.347 nan 8.270 nan 0.000 0.343 20 G N 0.714 109.402 108.800 -0.187 0.000 2.138 20 G HA2 0.080 4.042 3.960 0.004 0.000 0.244 20 G HA3 0.080 4.042 3.960 0.004 0.000 0.244 20 G C -0.198 174.494 174.900 -0.346 0.000 1.166 20 G CA 0.365 45.354 45.100 -0.185 0.000 0.902 20 G HN 0.297 nan 8.290 nan 0.000 0.460 21 R N 1.817 122.111 120.500 -0.343 0.000 3.585 21 R HA 0.174 4.516 4.340 0.004 0.000 0.324 21 R C -0.066 176.185 176.300 -0.081 0.000 1.372 21 R CA -0.464 55.386 56.100 -0.416 0.000 1.291 21 R CB 0.277 30.349 30.300 -0.380 0.000 1.470 21 R HN 0.784 nan 8.270 nan 0.000 0.633 22 D N -1.781 118.627 120.400 0.013 0.000 2.549 22 D HA 0.073 4.715 4.640 0.004 0.000 0.270 22 D C 0.392 176.771 176.300 0.131 0.000 1.181 22 D CA -0.646 53.392 54.000 0.063 0.000 1.070 22 D CB 0.607 41.426 40.800 0.030 0.000 1.154 22 D HN -0.246 nan 8.370 nan 0.000 0.602 23 D N -0.372 120.085 120.400 0.094 0.000 2.133 23 D HA -0.183 4.460 4.640 0.004 0.000 0.192 23 D C 1.975 178.336 176.300 0.102 0.000 1.001 23 D CA 1.492 55.553 54.000 0.102 0.000 0.844 23 D CB -0.151 40.687 40.800 0.064 0.000 0.944 23 D HN 0.365 nan 8.370 nan 0.000 0.447 24 R N -0.889 119.658 120.500 0.079 0.000 2.152 24 R HA -0.143 4.199 4.340 0.004 0.000 0.232 24 R C 2.195 178.529 176.300 0.056 0.000 1.117 24 R CA 0.731 56.866 56.100 0.058 0.000 0.981 24 R CB -0.368 29.956 30.300 0.041 0.000 0.870 24 R HN 0.334 nan 8.270 nan 0.000 0.451 25 Y N -0.157 120.117 120.300 -0.042 0.000 2.145 25 Y HA -0.288 4.265 4.550 0.005 0.000 0.286 25 Y C 2.096 177.927 175.900 -0.115 0.000 1.145 25 Y CA 1.205 59.251 58.100 -0.090 0.000 1.148 25 Y CB -0.642 37.755 38.460 -0.104 0.000 0.981 25 Y HN 0.002 nan 8.280 nan 0.000 0.507 26 c N 0.950 119.445 118.600 -0.174 0.000 2.413 26 c HA -0.199 4.373 4.570 0.004 0.000 0.276 26 c C 2.611 176.538 174.090 -0.272 0.000 1.236 26 c CA 1.752 57.902 56.329 -0.297 0.000 1.735 26 c CB -1.080 41.421 42.510 -0.015 0.000 2.031 26 c HN 0.660 nan 8.230 nan 0.000 0.474 27 E N -0.032 120.144 120.200 -0.040 0.000 2.110 27 E HA -0.192 4.160 4.350 0.004 0.000 0.193 27 E C 2.340 178.904 176.600 -0.060 0.000 0.988 27 E CA 1.511 57.949 56.400 0.064 0.000 0.804 27 E CB -0.180 29.580 29.700 0.100 0.000 0.745 27 E HN 0.570 nan 8.360 nan 0.000 0.458 28 S N 0.257 115.870 115.700 -0.144 0.000 2.345 28 S HA -0.132 4.340 4.470 0.004 0.000 0.219 28 S C 2.006 176.454 174.600 -0.253 0.000 1.031 28 S CA 0.866 58.969 58.200 -0.161 0.000 0.984 28 S CB -0.147 62.968 63.200 -0.143 0.000 0.874 28 S HN 0.235 nan 8.310 nan 0.000 0.451 29 I N 1.749 122.031 120.570 -0.480 0.000 2.286 29 I HA -0.089 4.083 4.170 0.004 0.000 0.248 29 I C 2.083 177.986 176.117 -0.357 0.000 1.115 29 I CA 1.394 62.352 61.300 -0.570 0.000 1.392 29 I CB -0.276 37.030 38.000 -1.156 0.000 1.065 29 I HN 0.307 nan 8.210 nan 0.000 0.418 30 M N -0.457 118.962 119.600 -0.302 0.000 2.159 30 M HA -0.184 4.298 4.480 0.004 0.000 0.263 30 M C 2.508 178.766 176.300 -0.069 0.000 1.063 30 M CA 1.580 56.786 55.300 -0.156 0.000 1.110 30 M CB -1.268 31.150 32.600 -0.304 0.000 1.374 30 M HN 0.203 nan 8.290 nan 0.000 0.411 31 R N -0.309 120.155 120.500 -0.060 0.000 2.066 31 R HA -0.069 4.273 4.340 0.004 0.000 0.232 31 R C 2.357 178.637 176.300 -0.034 0.000 1.131 31 R CA 1.326 57.415 56.100 -0.018 0.000 0.955 31 R CB -0.138 30.156 30.300 -0.009 0.000 0.851 31 R HN 0.195 nan 8.270 nan 0.000 0.432 32 R N -0.124 120.332 120.500 -0.073 0.000 2.105 32 R HA -0.054 4.288 4.340 0.004 0.000 0.239 32 R C 1.141 177.410 176.300 -0.052 0.000 1.135 32 R CA 1.324 57.381 56.100 -0.072 0.000 0.967 32 R CB 0.166 30.396 30.300 -0.116 0.000 0.861 32 R HN -0.008 nan 8.270 nan 0.000 0.442 33 R N -0.631 119.840 120.500 -0.048 0.000 2.356 33 R HA 0.153 4.495 4.340 0.004 0.000 0.234 33 R C 0.502 176.799 176.300 -0.005 0.000 0.929 33 R CA 0.597 56.688 56.100 -0.014 0.000 1.084 33 R CB 0.206 30.528 30.300 0.036 0.000 1.105 33 R HN 0.436 nan 8.270 nan 0.000 0.515 34 G N 1.375 110.173 108.800 -0.003 0.000 2.273 34 G HA2 -0.238 3.724 3.960 0.004 0.000 0.280 34 G HA3 -0.238 3.724 3.960 0.004 0.000 0.280 34 G C 0.034 174.940 174.900 0.009 0.000 1.047 34 G CA -0.031 45.076 45.100 0.012 0.000 0.869 34 G HN 0.223 nan 8.290 nan 0.000 0.502 35 L N 1.265 122.486 121.223 -0.003 0.000 3.034 35 L HA 0.396 4.738 4.340 0.004 0.000 0.245 35 L C 1.698 178.580 176.870 0.020 0.000 1.295 35 L CA 1.062 55.893 54.840 -0.015 0.000 1.068 35 L CB 0.318 42.342 42.059 -0.058 0.000 1.426 35 L HN 0.456 nan 8.230 nan 0.000 0.531 36 T N -5.769 108.809 114.554 0.040 0.000 3.252 36 T HA 0.316 4.668 4.350 0.004 0.000 0.286 36 T C 0.590 175.327 174.700 0.063 0.000 1.013 36 T CA -0.218 61.922 62.100 0.068 0.000 0.914 36 T CB 0.161 69.086 68.868 0.095 0.000 1.131 36 T HN -0.022 nan 8.240 nan 0.000 0.529 37 S N 3.407 119.136 115.700 0.049 0.000 2.413 37 S HA 0.457 4.929 4.470 0.004 0.000 0.170 37 S C -2.582 172.058 174.600 0.068 0.000 1.294 37 S CA -0.901 57.386 58.200 0.145 0.000 1.201 37 S CB 0.938 64.291 63.200 0.254 0.000 1.328 37 S HN 0.413 nan 8.310 nan 0.000 0.418 38 P HA 0.438 nan 4.420 nan 0.000 0.277 38 P C -0.444 176.674 177.300 -0.303 0.000 1.271 38 P CA -0.543 62.147 63.100 -0.684 0.000 0.795 38 P CB 0.386 31.441 31.700 -1.074 0.000 1.101 39 c N 0.847 119.272 118.600 -0.292 0.000 2.648 39 c HA 0.153 4.725 4.570 0.004 0.000 0.415 39 c C 1.137 175.206 174.090 -0.036 0.000 1.366 39 c CA -0.338 55.949 56.329 -0.070 0.000 1.756 39 c CB -1.372 41.075 42.510 -0.106 0.000 2.549 39 c HN 0.430 nan 8.230 nan 0.000 0.597 40 K N 1.755 122.204 120.400 0.081 0.000 2.350 40 K HA 0.006 4.328 4.320 0.004 0.000 0.279 40 K C 0.908 177.590 176.600 0.137 0.000 1.027 40 K CA 0.120 56.437 56.287 0.049 0.000 0.969 40 K CB 0.585 33.087 32.500 0.004 0.000 0.954 40 K HN 0.741 nan 8.250 nan 0.000 0.474 41 D N 2.866 123.301 120.400 0.057 0.000 2.104 41 D HA -0.112 4.530 4.640 0.004 0.000 0.194 41 D C 0.219 176.605 176.300 0.144 0.000 0.994 41 D CA 1.249 55.289 54.000 0.067 0.000 0.830 41 D CB 0.267 41.078 40.800 0.018 0.000 0.959 41 D HN 0.484 nan 8.370 nan 0.000 0.452 42 I N -1.091 119.545 120.570 0.110 0.000 2.722 42 I HA 0.391 4.564 4.170 0.004 0.000 0.292 42 I C -1.999 174.132 176.117 0.024 0.000 1.267 42 I CA -0.843 60.519 61.300 0.103 0.000 1.036 42 I CB 1.837 39.895 38.000 0.097 0.000 1.281 42 I HN -0.122 nan 8.210 nan 0.000 0.423 43 N N 3.338 122.012 118.700 -0.043 0.000 2.371 43 N HA 0.529 5.272 4.740 0.004 0.000 0.280 43 N C -1.787 173.573 175.510 -0.249 0.000 1.084 43 N CA -0.256 52.687 53.050 -0.178 0.000 0.892 43 N CB 2.486 40.771 38.487 -0.337 0.000 1.653 43 N HN 0.538 nan 8.380 nan 0.000 0.480 44 T N 2.553 116.921 114.554 -0.309 0.000 2.823 44 T HA 0.530 4.882 4.350 0.004 0.000 0.279 44 T C -1.020 173.385 174.700 -0.491 0.000 0.998 44 T CA -0.149 61.716 62.100 -0.391 0.000 0.994 44 T CB 0.292 68.755 68.868 -0.675 0.000 0.960 44 T HN 0.249 nan 8.240 nan 0.000 0.448 45 F N 2.051 121.859 119.950 -0.236 0.000 2.469 45 F HA 0.577 5.106 4.527 0.003 0.000 0.332 45 F C 0.322 175.825 175.800 -0.495 0.000 1.103 45 F CA -1.095 56.754 58.000 -0.252 0.000 0.979 45 F CB 1.056 39.988 39.000 -0.114 0.000 1.137 45 F HN 0.320 nan 8.300 nan 0.000 0.463 46 I N 3.775 124.213 120.570 -0.220 0.000 2.428 46 I HA 0.298 4.470 4.170 0.004 0.000 0.296 46 I C -0.188 175.817 176.117 -0.187 0.000 0.985 46 I CA -0.660 60.487 61.300 -0.255 0.000 1.260 46 I CB 0.946 38.865 38.000 -0.136 0.000 1.389 46 I HN 0.503 nan 8.210 nan 0.000 0.484 47 H N 3.144 122.337 119.070 0.206 0.000 2.651 47 H HA 0.786 5.344 4.556 0.003 0.000 0.353 47 H C 0.418 175.926 175.328 0.300 0.000 1.178 47 H CA -0.368 55.773 56.048 0.155 0.000 1.224 47 H CB 1.749 31.558 29.762 0.078 0.000 1.702 47 H HN 0.847 nan 8.280 nan 0.000 0.550 48 G N 0.922 109.947 108.800 0.373 0.000 2.428 48 G HA2 -0.211 3.751 3.960 0.004 0.000 0.202 48 G HA3 -0.211 3.751 3.960 0.004 0.000 0.202 48 G C -0.702 174.452 174.900 0.423 0.000 1.247 48 G CA -0.473 44.839 45.100 0.354 0.000 1.020 48 G HN 0.958 nan 8.290 nan 0.000 0.529 49 N N -0.077 118.829 118.700 0.342 0.000 2.499 49 N HA 0.514 5.256 4.740 0.004 0.000 0.281 49 N C 0.928 176.589 175.510 0.251 0.000 1.098 49 N CA 0.198 53.423 53.050 0.292 0.000 0.979 49 N CB 1.761 40.359 38.487 0.186 0.000 1.121 49 N HN 0.832 nan 8.380 nan 0.000 0.466 50 K N 1.449 121.929 120.400 0.133 0.000 2.147 50 K HA -0.203 4.119 4.320 0.004 0.000 0.205 50 K C 1.975 178.585 176.600 0.018 0.000 1.049 50 K CA 1.362 57.581 56.287 -0.113 0.000 0.936 50 K CB -0.033 32.379 32.500 -0.147 0.000 0.722 50 K HN 0.760 nan 8.250 nan 0.000 0.446 51 R N 0.084 120.628 120.500 0.074 0.000 2.091 51 R HA -0.120 4.222 4.340 0.004 0.000 0.238 51 R C 1.811 178.170 176.300 0.099 0.000 1.136 51 R CA 2.115 58.258 56.100 0.072 0.000 0.959 51 R CB -0.645 29.695 30.300 0.067 0.000 0.856 51 R HN 0.082 nan 8.270 nan 0.000 0.437 52 S N 1.317 117.113 115.700 0.161 0.000 2.402 52 S HA -0.052 4.420 4.470 0.004 0.000 0.229 52 S C 2.096 176.895 174.600 0.332 0.000 1.021 52 S CA 1.291 59.631 58.200 0.233 0.000 0.974 52 S CB -0.381 62.976 63.200 0.262 0.000 0.800 52 S HN 0.312 nan 8.310 nan 0.000 0.484 53 I N 1.540 122.263 120.570 0.254 0.000 2.202 53 I HA -0.144 4.029 4.170 0.004 0.000 0.242 53 I C 2.663 178.806 176.117 0.044 0.000 1.091 53 I CA 1.163 62.512 61.300 0.082 0.000 1.368 53 I CB -0.316 37.666 38.000 -0.030 0.000 1.058 53 I HN 0.210 nan 8.210 nan 0.000 0.410 54 K N 1.032 121.456 120.400 0.038 0.000 2.097 54 K HA -0.145 4.178 4.320 0.004 0.000 0.206 54 K C 2.176 178.765 176.600 -0.018 0.000 1.049 54 K CA 1.463 57.739 56.287 -0.018 0.000 0.933 54 K CB -0.199 32.283 32.500 -0.030 0.000 0.717 54 K HN 0.307 nan 8.250 nan 0.000 0.442 55 A N 1.183 124.021 122.820 0.030 0.000 2.125 55 A HA -0.119 4.203 4.320 0.004 0.000 0.219 55 A C 1.878 179.481 177.584 0.032 0.000 1.156 55 A CA 1.012 53.067 52.037 0.029 0.000 0.671 55 A CB -0.602 18.428 19.000 0.051 0.000 0.794 55 A HN 0.234 nan 8.150 nan 0.000 0.459 56 I N -0.783 119.815 120.570 0.047 0.000 2.567 56 I HA -0.291 3.881 4.170 0.004 0.000 0.257 56 I C 1.739 177.850 176.117 -0.009 0.000 1.184 56 I CA 0.725 62.048 61.300 0.037 0.000 1.451 56 I CB -0.331 37.685 38.000 0.028 0.000 1.089 56 I HN 0.361 nan 8.210 nan 0.000 0.441 57 c N 0.762 119.340 118.600 -0.038 0.000 2.522 57 c HA 0.048 4.620 4.570 0.004 0.000 0.271 57 c C 1.182 175.250 174.090 -0.037 0.000 1.425 57 c CA -0.056 56.241 56.329 -0.053 0.000 1.751 57 c CB -1.728 40.727 42.510 -0.091 0.000 1.775 57 c HN 0.441 nan 8.230 nan 0.000 0.557 58 E N -0.138 120.048 120.200 -0.023 0.000 2.281 58 E HA 0.192 4.544 4.350 0.004 0.000 0.257 58 E C -0.193 176.404 176.600 -0.005 0.000 0.971 58 E CA -0.609 55.781 56.400 -0.016 0.000 0.839 58 E CB 0.608 30.299 29.700 -0.016 0.000 1.238 58 E HN 0.132 nan 8.360 nan 0.000 0.412 59 N N -0.111 118.586 118.700 -0.004 0.000 2.550 59 N HA -0.090 4.652 4.740 0.004 0.000 0.186 59 N C 1.095 176.607 175.510 0.003 0.000 1.110 59 N CA 0.368 53.418 53.050 0.000 0.000 0.912 59 N CB 0.153 38.639 38.487 -0.002 0.000 0.968 59 N HN 0.271 nan 8.380 nan 0.000 0.448 60 K N 0.196 120.599 120.400 0.004 0.000 2.097 60 K HA -0.054 4.269 4.320 0.004 0.000 0.206 60 K C 0.866 177.474 176.600 0.013 0.000 1.049 60 K CA 0.931 57.222 56.287 0.007 0.000 0.933 60 K CB 0.162 32.667 32.500 0.008 0.000 0.717 60 K HN 0.047 nan 8.250 nan 0.000 0.442 61 N N -0.734 117.979 118.700 0.022 0.000 2.217 61 N HA 0.127 4.870 4.740 0.004 0.000 0.239 61 N C -1.246 174.290 175.510 0.043 0.000 1.330 61 N CA -0.079 52.993 53.050 0.037 0.000 0.838 61 N CB 1.429 39.959 38.487 0.071 0.000 1.287 61 N HN 0.103 nan 8.380 nan 0.000 0.498 62 G N -0.503 108.312 108.800 0.024 0.000 2.660 62 G HA2 0.509 4.471 3.960 0.004 0.000 0.294 62 G HA3 0.509 4.471 3.960 0.004 0.000 0.294 62 G C -1.448 173.461 174.900 0.014 0.000 1.369 62 G CA -0.616 44.496 45.100 0.020 0.000 0.912 62 G HN 0.186 nan 8.290 nan 0.000 0.479 63 N N 0.625 119.335 118.700 0.018 0.000 2.229 63 N HA 0.512 5.254 4.740 0.004 0.000 0.298 63 N C -2.844 172.694 175.510 0.047 0.000 1.114 63 N CA -1.471 51.595 53.050 0.026 0.000 0.776 63 N CB 3.375 41.879 38.487 0.028 0.000 1.501 63 N HN 0.172 nan 8.380 nan 0.000 0.474 64 P HA 0.010 nan 4.420 nan 0.000 0.268 64 P C -1.321 176.048 177.300 0.116 0.000 1.208 64 P CA 0.602 63.735 63.100 0.055 0.000 0.777 64 P CB 0.417 32.132 31.700 0.025 0.000 0.875 65 H N 2.224 121.286 119.070 -0.012 0.000 2.877 65 H HA 0.378 4.936 4.556 0.003 0.000 0.347 65 H C 0.411 175.731 175.328 -0.013 0.000 1.042 65 H CA -0.336 55.704 56.048 -0.014 0.000 1.276 65 H CB 0.787 30.540 29.762 -0.015 0.000 1.681 65 H HN 0.340 nan 8.280 nan 0.000 0.521 66 R N 1.704 121.896 120.500 -0.512 0.000 3.726 66 R HA -0.290 4.052 4.340 0.004 0.000 0.510 66 R C 0.683 176.892 176.300 -0.150 0.000 0.241 66 R CA 1.751 57.641 56.100 -0.350 0.000 1.592 66 R CB -1.231 28.840 30.300 -0.382 0.000 0.955 66 R HN 0.701 nan 8.270 nan 0.000 0.585 67 E N 1.180 121.317 120.200 -0.105 0.000 2.008 67 E HA -0.089 4.263 4.350 0.004 0.000 0.191 67 E C 1.040 177.618 176.600 -0.037 0.000 0.986 67 E CA 2.179 58.543 56.400 -0.060 0.000 0.807 67 E CB -0.176 29.495 29.700 -0.049 0.000 0.766 67 E HN 0.649 nan 8.360 nan 0.000 0.450 68 N N -0.976 117.711 118.700 -0.023 0.000 2.377 68 N HA 0.234 4.976 4.740 0.004 0.000 0.259 68 N C -0.701 174.820 175.510 0.019 0.000 1.332 68 N CA -0.071 52.975 53.050 -0.008 0.000 0.877 68 N CB 0.243 38.720 38.487 -0.018 0.000 1.299 68 N HN -0.030 nan 8.380 nan 0.000 0.501 69 L N -0.508 120.745 121.223 0.051 0.000 2.299 69 L HA 0.678 5.020 4.340 0.004 0.000 0.268 69 L C 0.223 177.160 176.870 0.111 0.000 1.012 69 L CA -1.242 53.658 54.840 0.101 0.000 0.816 69 L CB 1.143 43.316 42.059 0.191 0.000 1.355 69 L HN -0.021 nan 8.230 nan 0.000 0.457 70 R N 0.913 121.462 120.500 0.081 0.000 2.686 70 R HA 0.611 4.953 4.340 0.004 0.000 0.283 70 R C -1.382 174.909 176.300 -0.014 0.000 0.978 70 R CA -0.607 55.522 56.100 0.048 0.000 0.897 70 R CB 2.785 33.089 30.300 0.005 0.000 1.192 70 R HN 0.556 nan 8.270 nan 0.000 0.457 71 I N 1.402 121.949 120.570 -0.039 0.000 2.433 71 I HA 0.206 4.379 4.170 0.004 0.000 0.292 71 I C 0.251 176.348 176.117 -0.035 0.000 1.001 71 I CA -0.403 60.817 61.300 -0.133 0.000 1.119 71 I CB 1.843 39.675 38.000 -0.280 0.000 1.289 71 I HN 0.775 nan 8.210 nan 0.000 0.438 72 S N 5.999 121.706 115.700 0.010 0.000 2.576 72 S HA 0.231 4.704 4.470 0.004 0.000 0.276 72 S C 0.692 175.316 174.600 0.040 0.000 1.339 72 S CA -0.406 57.848 58.200 0.090 0.000 1.039 72 S CB 1.575 64.954 63.200 0.298 0.000 0.902 72 S HN 0.765 nan 8.310 nan 0.000 0.516 73 K N 1.186 121.603 120.400 0.028 0.000 2.076 73 K HA 0.003 4.326 4.320 0.004 0.000 0.204 73 K C 1.204 177.775 176.600 -0.048 0.000 1.051 73 K CA 1.027 57.309 56.287 -0.010 0.000 0.949 73 K CB -0.196 32.299 32.500 -0.007 0.000 0.726 73 K HN 0.827 nan 8.250 nan 0.000 0.443 74 S N 0.250 115.901 115.700 -0.080 0.000 2.632 74 S HA 0.264 4.736 4.470 0.004 0.000 0.271 74 S C 0.057 174.463 174.600 -0.324 0.000 1.260 74 S CA -0.914 57.156 58.200 -0.217 0.000 1.010 74 S CB 1.776 64.789 63.200 -0.312 0.000 0.965 74 S HN -0.043 nan 8.310 nan 0.000 0.534 75 S N 0.885 116.315 115.700 -0.451 0.000 2.616 75 S HA 0.696 5.168 4.470 0.004 0.000 0.277 75 S C -1.041 173.142 174.600 -0.696 0.000 1.234 75 S CA -0.434 57.386 58.200 -0.634 0.000 1.028 75 S CB 0.063 62.528 63.200 -1.225 0.000 0.988 75 S HN 0.588 nan 8.310 nan 0.000 0.522 76 F N 0.751 120.520 119.950 -0.301 0.000 2.588 76 F HA 0.375 4.905 4.527 0.005 0.000 0.314 76 F C 0.310 176.227 175.800 0.196 0.000 1.069 76 F CA -1.015 57.006 58.000 0.035 0.000 0.931 76 F CB 1.326 40.358 39.000 0.054 0.000 1.260 76 F HN 0.267 nan 8.300 nan 0.000 0.465 77 Q N 2.502 122.646 119.800 0.574 0.000 2.304 77 Q HA 0.511 4.853 4.340 0.004 0.000 0.260 77 Q C -0.508 175.685 176.000 0.321 0.000 0.965 77 Q CA -0.257 55.855 55.803 0.516 0.000 0.898 77 Q CB 1.782 30.779 28.738 0.431 0.000 1.196 77 Q HN 0.594 nan 8.270 nan 0.000 0.402 78 V N -0.545 119.493 119.914 0.207 0.000 3.078 78 V HA 0.813 4.935 4.120 0.004 0.000 0.311 78 V C -0.530 175.591 176.094 0.044 0.000 1.138 78 V CA -0.825 61.422 62.300 -0.089 0.000 1.007 78 V CB 2.431 34.121 31.823 -0.222 0.000 1.045 78 V HN 0.653 nan 8.190 nan 0.000 0.432 79 T N 1.281 115.843 114.554 0.013 0.000 2.937 79 T HA 0.555 4.907 4.350 0.004 0.000 0.297 79 T C -0.362 174.395 174.700 0.095 0.000 0.991 79 T CA -0.313 61.894 62.100 0.178 0.000 0.990 79 T CB 1.496 70.602 68.868 0.397 0.000 0.991 79 T HN 0.930 nan 8.240 nan 0.000 0.440 80 T N 2.546 117.127 114.554 0.046 0.000 2.795 80 T HA 0.384 4.736 4.350 0.004 0.000 0.282 80 T C -0.096 174.665 174.700 0.101 0.000 0.980 80 T CA -0.374 61.734 62.100 0.014 0.000 1.012 80 T CB 0.214 69.092 68.868 0.016 0.000 0.936 80 T HN 0.693 nan 8.240 nan 0.000 0.457 81 c N 4.806 123.456 118.600 0.083 0.000 2.251 81 c HA 0.487 5.059 4.570 0.004 0.000 0.323 81 c C 0.527 174.734 174.090 0.196 0.000 1.241 81 c CA -1.085 55.300 56.329 0.094 0.000 1.601 81 c CB -0.542 41.898 42.510 -0.117 0.000 2.251 81 c HN 0.776 nan 8.230 nan 0.000 0.488 82 K N 2.405 122.983 120.400 0.297 0.000 2.274 82 K HA 0.489 4.811 4.320 0.004 0.000 0.262 82 K C -0.515 176.289 176.600 0.339 0.000 0.961 82 K CA -0.654 55.806 56.287 0.289 0.000 0.833 82 K CB 1.640 34.251 32.500 0.184 0.000 1.102 82 K HN 0.515 nan 8.250 nan 0.000 0.436 83 L N 3.623 124.970 121.223 0.206 0.000 2.453 83 L HA 0.047 4.389 4.340 0.004 0.000 0.272 83 L C -0.335 176.492 176.870 -0.071 0.000 1.182 83 L CA 0.550 55.268 54.840 -0.204 0.000 0.858 83 L CB 0.126 42.035 42.059 -0.250 0.000 1.120 83 L HN 0.567 nan 8.230 nan 0.000 0.474 84 H N 4.779 123.735 119.070 -0.190 0.000 2.481 84 H HA 0.633 5.191 4.556 0.003 0.000 0.333 84 H C -0.008 175.254 175.328 -0.110 0.000 1.066 84 H CA 0.345 56.335 56.048 -0.096 0.000 1.209 84 H CB 1.235 30.964 29.762 -0.054 0.000 1.445 84 H HN 0.891 nan 8.280 nan 0.000 0.488 85 G N 2.124 110.722 108.800 -0.338 0.000 2.343 85 G HA2 -0.092 3.870 3.960 0.004 0.000 0.562 85 G HA3 -0.092 3.870 3.960 0.004 0.000 0.562 85 G C 0.320 175.127 174.900 -0.155 0.000 1.269 85 G CA -0.175 44.816 45.100 -0.182 0.000 1.011 85 G HN 0.742 nan 8.290 nan 0.000 0.498 86 G N -0.904 107.839 108.800 -0.095 0.000 2.944 86 G HA2 0.469 4.431 3.960 0.004 0.000 0.220 86 G HA3 0.469 4.431 3.960 0.004 0.000 0.220 86 G C 0.718 175.584 174.900 -0.057 0.000 1.100 86 G CA 1.567 46.623 45.100 -0.074 0.000 0.780 86 G HN 1.409 nan 8.290 nan 0.000 0.539 87 S N 1.230 116.899 115.700 -0.051 0.000 2.480 87 S HA 0.487 4.960 4.470 0.004 0.000 0.286 87 S C -1.171 173.354 174.600 -0.124 0.000 1.180 87 S CA -1.397 56.785 58.200 -0.029 0.000 1.075 87 S CB 1.871 65.098 63.200 0.045 0.000 0.996 87 S HN 0.038 nan 8.310 nan 0.000 0.487 88 P HA 0.135 nan 4.420 nan 0.000 0.241 88 P C -0.668 176.152 177.300 -0.800 0.000 1.191 88 P CA 0.262 63.046 63.100 -0.528 0.000 0.771 88 P CB 0.048 31.363 31.700 -0.642 0.000 0.929 89 W N 0.986 122.279 121.300 -0.013 0.000 2.627 89 W HA 0.442 5.104 4.660 0.004 0.000 0.339 89 W C -2.198 174.315 176.519 -0.010 0.000 1.058 89 W CA -2.735 54.607 57.345 -0.005 0.000 1.223 89 W CB -0.124 29.334 29.460 -0.004 0.000 1.389 89 W HN -0.270 nan 8.180 nan 0.000 0.541 90 P HA 0.004 nan 4.420 nan 0.000 0.267 90 P C -2.001 175.366 177.300 0.112 0.000 1.200 90 P CA -0.548 62.630 63.100 0.130 0.000 0.772 90 P CB -0.253 31.527 31.700 0.134 0.000 0.855 91 P HA 0.098 nan 4.420 nan 0.000 0.271 91 P C -0.899 176.402 177.300 0.001 0.000 1.220 91 P CA 0.031 63.154 63.100 0.040 0.000 0.768 91 P CB 0.319 32.036 31.700 0.029 0.000 0.848 92 c N 3.331 121.925 118.600 -0.011 0.000 2.285 92 c HA 0.332 4.904 4.570 0.004 0.000 0.335 92 c C 0.430 174.407 174.090 -0.189 0.000 1.267 92 c CA -0.260 55.987 56.329 -0.137 0.000 1.762 92 c CB -0.243 42.237 42.510 -0.049 0.000 2.365 92 c HN 0.517 nan 8.230 nan 0.000 0.527 93 Q N 1.726 121.356 119.800 -0.283 0.000 2.290 93 Q HA 0.563 4.905 4.340 0.004 0.000 0.259 93 Q C -1.155 174.648 176.000 -0.327 0.000 0.941 93 Q CA 0.160 55.861 55.803 -0.170 0.000 0.912 93 Q CB 0.806 29.514 28.738 -0.050 0.000 1.244 93 Q HN 0.696 nan 8.270 nan 0.000 0.441 94 Y N 0.663 120.990 120.300 0.044 0.000 2.485 94 Y HA 0.575 5.127 4.550 0.003 0.000 0.345 94 Y C -0.159 175.771 175.900 0.050 0.000 0.998 94 Y CA -0.837 57.295 58.100 0.053 0.000 1.059 94 Y CB 1.924 40.404 38.460 0.035 0.000 1.234 94 Y HN 0.367 nan 8.280 nan 0.000 0.461 95 R N 1.408 122.057 120.500 0.249 0.000 2.445 95 R HA 0.804 5.146 4.340 0.004 0.000 0.308 95 R C -0.994 175.408 176.300 0.171 0.000 0.961 95 R CA -0.750 55.441 56.100 0.153 0.000 0.862 95 R CB 1.436 31.803 30.300 0.113 0.000 1.144 95 R HN 0.754 nan 8.270 nan 0.000 0.447 96 A N 2.028 124.933 122.820 0.140 0.000 2.301 96 A HA 0.549 4.871 4.320 0.004 0.000 0.312 96 A C -0.604 177.049 177.584 0.116 0.000 1.182 96 A CA -0.379 51.745 52.037 0.145 0.000 0.826 96 A CB 1.258 20.359 19.000 0.168 0.000 1.134 96 A HN 0.602 nan 8.150 nan 0.000 0.501 97 T N 2.109 116.735 114.554 0.120 0.000 2.864 97 T HA 0.563 4.915 4.350 0.004 0.000 0.299 97 T C 0.053 174.818 174.700 0.109 0.000 1.011 97 T CA 0.046 62.210 62.100 0.106 0.000 0.975 97 T CB 1.133 70.068 68.868 0.112 0.000 0.962 97 T HN 1.069 nan 8.240 nan 0.000 0.448 98 A N 2.764 125.643 122.820 0.098 0.000 2.388 98 A HA 0.850 5.172 4.320 0.004 0.000 0.257 98 A C 0.702 178.364 177.584 0.131 0.000 1.095 98 A CA -0.205 51.896 52.037 0.107 0.000 0.791 98 A CB 0.341 19.381 19.000 0.067 0.000 1.029 98 A HN 0.987 nan 8.150 nan 0.000 0.489 99 G N -0.886 108.015 108.800 0.169 0.000 2.727 99 G HA2 0.609 4.571 3.960 0.004 0.000 0.289 99 G HA3 0.609 4.571 3.960 0.004 0.000 0.289 99 G C -1.734 173.360 174.900 0.323 0.000 1.418 99 G CA -0.411 44.818 45.100 0.216 0.000 0.818 99 G HN 1.015 nan 8.290 nan 0.000 0.486 100 F N 1.129 121.157 119.950 0.130 0.000 3.051 100 F HA 0.667 5.196 4.527 0.003 0.000 0.363 100 F C -0.170 175.709 175.800 0.133 0.000 1.257 100 F CA -0.776 57.300 58.000 0.127 0.000 1.126 100 F CB 0.922 39.973 39.000 0.084 0.000 1.476 100 F HN 0.878 nan 8.300 nan 0.000 0.576 101 R N 2.621 123.000 120.500 -0.201 0.000 2.756 101 R HA 0.522 4.864 4.340 0.004 0.000 0.273 101 R C -1.383 174.871 176.300 -0.077 0.000 1.030 101 R CA -1.151 54.835 56.100 -0.190 0.000 0.887 101 R CB 0.617 30.918 30.300 0.003 0.000 1.274 101 R HN 0.399 nan 8.270 nan 0.000 0.461 102 N N 0.314 118.981 118.700 -0.054 0.000 2.354 102 N HA 0.350 5.092 4.740 0.004 0.000 0.246 102 N C -0.032 175.537 175.510 0.099 0.000 1.285 102 N CA -0.269 52.815 53.050 0.058 0.000 0.925 102 N CB 0.960 39.439 38.487 -0.014 0.000 1.174 102 N HN 0.642 nan 8.380 nan 0.000 0.478 103 V N -3.927 116.058 119.914 0.118 0.000 3.040 103 V HA 0.745 4.867 4.120 0.004 0.000 0.312 103 V C -0.603 175.457 176.094 -0.057 0.000 1.115 103 V CA -1.054 61.283 62.300 0.062 0.000 0.998 103 V CB 1.648 33.514 31.823 0.072 0.000 1.042 103 V HN 0.412 nan 8.190 nan 0.000 0.433 104 V N 3.310 123.162 119.914 -0.104 0.000 2.417 104 V HA 0.805 4.927 4.120 0.004 0.000 0.291 104 V C 0.104 176.156 176.094 -0.070 0.000 1.024 104 V CA 0.120 62.335 62.300 -0.142 0.000 0.861 104 V CB 1.382 33.073 31.823 -0.221 0.000 0.985 104 V HN 1.234 nan 8.190 nan 0.000 0.436 105 V N 1.885 121.767 119.914 -0.052 0.000 3.167 105 V HA 1.065 5.187 4.120 0.004 0.000 0.310 105 V C -0.303 175.794 176.094 0.005 0.000 1.207 105 V CA -0.980 61.284 62.300 -0.059 0.000 1.059 105 V CB 2.027 33.748 31.823 -0.171 0.000 1.079 105 V HN 1.076 nan 8.190 nan 0.000 0.446 106 A N 0.147 122.981 122.820 0.023 0.000 2.342 106 A HA 0.846 5.169 4.320 0.004 0.000 0.323 106 A C -0.416 177.137 177.584 -0.053 0.000 1.125 106 A CA -0.409 51.651 52.037 0.037 0.000 0.785 106 A CB 1.104 20.167 19.000 0.106 0.000 1.221 106 A HN 1.166 nan 8.150 nan 0.000 0.463 107 c N 0.708 119.274 118.600 -0.056 0.000 2.454 107 c HA 0.850 5.422 4.570 0.004 0.000 0.336 107 c C 0.074 174.128 174.090 -0.060 0.000 1.189 107 c CA -0.363 55.913 56.329 -0.087 0.000 1.877 107 c CB 1.158 43.615 42.510 -0.088 0.000 2.348 107 c HN 0.940 nan 8.230 nan 0.000 0.508 108 E N 1.553 121.711 120.200 -0.069 0.000 2.287 108 E HA 0.231 4.583 4.350 0.004 0.000 0.274 108 E C -0.680 175.881 176.600 -0.064 0.000 0.896 108 E CA -0.348 56.024 56.400 -0.047 0.000 0.788 108 E CB 0.567 30.255 29.700 -0.020 0.000 1.244 108 E HN 0.714 nan 8.360 nan 0.000 0.408 109 N N 3.084 121.750 118.700 -0.057 0.000 2.721 109 N HA -0.231 4.511 4.740 0.004 0.000 0.249 109 N C 0.565 176.016 175.510 -0.099 0.000 1.072 109 N CA 1.636 54.647 53.050 -0.065 0.000 0.710 109 N CB -1.342 37.112 38.487 -0.054 0.000 0.993 109 N HN 1.015 nan 8.380 nan 0.000 0.547 110 G N -1.668 107.071 108.800 -0.102 0.000 2.148 110 G HA2 -0.301 3.661 3.960 0.004 0.000 0.254 110 G HA3 -0.301 3.661 3.960 0.004 0.000 0.254 110 G C -0.128 174.656 174.900 -0.193 0.000 0.981 110 G CA 0.645 45.670 45.100 -0.124 0.000 0.670 110 G HN 0.450 nan 8.290 nan 0.000 0.528 111 L N 0.680 121.766 121.223 -0.229 0.000 2.381 111 L HA 0.557 4.899 4.340 0.004 0.000 0.268 111 L C -2.224 174.503 176.870 -0.237 0.000 0.997 111 L CA -2.707 51.920 54.840 -0.356 0.000 0.818 111 L CB 2.527 44.219 42.059 -0.613 0.000 1.310 111 L HN -0.172 nan 8.230 nan 0.000 0.416 112 P HA 0.036 nan 4.420 nan 0.000 0.271 112 P C 0.239 177.250 177.300 -0.482 0.000 1.220 112 P CA -0.058 62.736 63.100 -0.511 0.000 0.768 112 P CB 1.335 32.499 31.700 -0.892 0.000 0.848 113 V N -0.298 119.431 119.914 -0.308 0.000 3.398 113 V HA 0.373 4.496 4.120 0.004 0.000 0.298 113 V C 0.020 176.231 176.094 0.195 0.000 1.496 113 V CA 0.204 62.508 62.300 0.008 0.000 1.044 113 V CB -0.937 30.933 31.823 0.078 0.000 0.880 113 V HN 0.629 nan 8.190 nan 0.000 0.443 114 H N -0.062 118.993 119.070 -0.026 0.000 3.086 114 H HA 0.694 5.252 4.556 0.003 0.000 0.353 114 H C -1.839 173.561 175.328 0.119 0.000 1.134 114 H CA -0.542 55.591 56.048 0.142 0.000 1.248 114 H CB 1.940 31.739 29.762 0.062 0.000 1.878 114 H HN 0.266 nan 8.280 nan 0.000 0.527 115 L N 3.939 124.876 121.223 -0.477 0.000 2.296 115 L HA 0.351 4.693 4.340 0.004 0.000 0.286 115 L C -0.647 175.815 176.870 -0.681 0.000 1.023 115 L CA -0.534 54.025 54.840 -0.468 0.000 0.812 115 L CB 1.227 42.868 42.059 -0.696 0.000 1.223 115 L HN 0.759 nan 8.230 nan 0.000 0.421 116 D N 3.409 123.607 120.400 -0.337 0.000 2.344 116 D HA 0.047 4.689 4.640 0.004 0.000 0.253 116 D C 0.576 176.843 176.300 -0.055 0.000 1.255 116 D CA 0.210 54.135 54.000 -0.125 0.000 0.894 116 D CB 1.022 41.821 40.800 -0.001 0.000 1.067 116 D HN 0.537 nan 8.370 nan 0.000 0.492 117 Q N 1.965 121.761 119.800 -0.007 0.000 2.378 117 Q HA -0.086 4.256 4.340 0.004 0.000 0.205 117 Q C 1.915 177.958 176.000 0.073 0.000 0.954 117 Q CA 0.489 56.363 55.803 0.118 0.000 0.901 117 Q CB -0.003 28.792 28.738 0.095 0.000 0.981 117 Q HN 0.658 nan 8.270 nan 0.000 0.483 118 S N 1.553 117.255 115.700 0.003 0.000 2.374 118 S HA -0.190 4.283 4.470 0.004 0.000 0.227 118 S C 1.975 176.511 174.600 -0.107 0.000 1.037 118 S CA 1.432 59.619 58.200 -0.022 0.000 1.024 118 S CB -0.928 62.267 63.200 -0.008 0.000 0.861 118 S HN 0.608 nan 8.310 nan 0.000 0.456 119 I N -2.407 117.999 120.570 -0.274 0.000 2.916 119 I HA 0.085 4.258 4.170 0.004 0.000 0.267 119 I C 0.733 176.507 176.117 -0.572 0.000 1.263 119 I CA 1.128 62.155 61.300 -0.455 0.000 1.471 119 I CB -0.483 37.143 38.000 -0.623 0.000 1.089 119 I HN 0.132 nan 8.210 nan 0.000 0.468 120 F N 1.659 121.604 119.950 -0.009 0.000 2.647 120 F HA 0.430 4.959 4.527 0.003 0.000 0.300 120 F C 0.876 176.686 175.800 0.017 0.000 1.106 120 F CA -0.487 57.514 58.000 0.003 0.000 1.313 120 F CB -0.112 38.882 39.000 -0.010 0.000 1.007 120 F HN -0.095 nan 8.300 nan 0.000 0.536 121 R N 1.299 121.853 120.500 0.090 0.000 2.215 121 R HA 0.316 4.659 4.340 0.004 0.000 0.337 121 R C 0.034 176.367 176.300 0.053 0.000 1.010 121 R CA -0.453 55.692 56.100 0.076 0.000 0.871 121 R CB 0.537 30.865 30.300 0.046 0.000 1.134 121 R HN -0.101 nan 8.270 nan 0.000 0.477 122 R N 5.516 126.057 120.500 0.069 0.000 2.666 122 R HA 0.239 4.581 4.340 0.004 0.000 0.275 122 R C -1.843 174.485 176.300 0.046 0.000 1.266 122 R CA -1.426 54.707 56.100 0.055 0.000 1.401 122 R CB 0.400 30.742 30.300 0.070 0.000 1.145 122 R HN 0.603 nan 8.270 nan 0.000 0.581 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.117 63.100 0.028 0.000 0.800 123 P CB 0.000 31.712 31.700 0.021 0.000 0.726