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 1g1q_1_C DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.337 176.519 -0.304 0.000 1.175 1 W CA 0.000 57.288 57.345 -0.095 0.000 1.226 1 W CB 0.000 29.475 29.460 0.026 0.000 1.126 2 T N -0.799 113.803 114.554 0.080 0.000 2.929 2 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 2 T C -1.150 173.307 174.700 -0.404 0.000 1.014 2 T CA -0.402 61.597 62.100 -0.169 0.000 1.051 2 T CB 1.738 70.597 68.868 -0.014 0.000 1.028 2 T HN 0.347 nan 8.240 nan 0.000 0.485 3 Y N 0.557 120.647 120.300 -0.351 0.000 2.457 3 Y HA 0.576 5.125 4.550 -0.000 0.000 0.333 3 Y C 0.951 176.288 175.900 -0.938 0.000 1.119 3 Y CA -0.834 57.011 58.100 -0.424 0.000 1.143 3 Y CB 1.386 39.774 38.460 -0.119 0.000 1.230 3 Y HN 0.718 nan 8.280 nan 0.000 0.469 4 H N 1.116 120.214 119.070 0.047 0.000 3.037 4 H HA 0.398 4.954 4.556 -0.000 0.000 0.355 4 H C -1.698 173.755 175.328 0.207 0.000 1.263 4 H CA -1.013 54.986 56.048 -0.081 0.000 1.129 4 H CB 2.467 31.762 29.762 -0.779 0.000 1.861 4 H HN 0.716 nan 8.280 nan 0.000 0.546 5 Y N -0.884 119.613 120.300 0.329 0.000 2.544 5 Y HA 0.514 5.064 4.550 -0.000 0.000 0.342 5 Y C -0.698 175.423 175.900 0.370 0.000 1.062 5 Y CA -1.142 57.185 58.100 0.378 0.000 1.023 5 Y CB 1.226 39.946 38.460 0.434 0.000 1.308 5 Y HN 0.578 nan 8.280 nan 0.000 0.457 6 S N -0.250 115.598 115.700 0.247 0.000 2.562 6 S HA 0.261 4.731 4.470 -0.000 0.000 0.275 6 S C 0.738 175.428 174.600 0.151 0.000 1.281 6 S CA -0.015 58.129 58.200 -0.094 0.000 1.045 6 S CB 1.180 63.841 63.200 -0.899 0.000 0.962 6 S HN 1.076 nan 8.310 nan 0.000 0.503 7 T N -0.859 113.757 114.554 0.103 0.000 3.160 7 T HA 0.197 4.547 4.350 -0.000 0.000 0.257 7 T C 0.259 174.961 174.700 0.003 0.000 1.147 7 T CA 0.213 62.429 62.100 0.192 0.000 1.064 7 T CB -0.491 68.478 68.868 0.167 0.000 0.949 7 T HN 0.616 nan 8.240 nan 0.000 0.526 8 K N 0.643 120.895 120.400 -0.247 0.000 2.318 8 K HA 0.738 5.057 4.320 -0.000 0.000 0.249 8 K C -0.898 175.071 176.600 -1.052 0.000 0.942 8 K CA -0.984 54.954 56.287 -0.581 0.000 0.808 8 K CB 2.270 34.478 32.500 -0.486 0.000 1.189 8 K HN 0.156 nan 8.250 nan 0.000 0.428 9 A N 2.134 124.222 122.820 -1.220 0.000 2.309 9 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 9 A C -1.320 175.817 177.584 -0.746 0.000 1.165 9 A CA -0.062 51.357 52.037 -1.030 0.000 0.821 9 A CB 0.129 18.635 19.000 -0.823 0.000 1.102 9 A HN 0.617 nan 8.150 nan 0.000 0.500 10 Y N -0.378 119.827 120.300 -0.158 0.000 2.689 10 Y HA 0.460 5.010 4.550 -0.000 0.000 0.333 10 Y C 0.823 176.856 175.900 0.221 0.000 1.190 10 Y CA -0.341 57.759 58.100 -0.000 0.000 1.063 10 Y CB 1.392 39.829 38.460 -0.039 0.000 1.294 10 Y HN 0.864 nan 8.280 nan 0.000 0.466 11 S N -0.577 115.366 115.700 0.406 0.000 2.589 11 S HA -0.028 4.442 4.470 -0.000 0.000 0.265 11 S C 0.757 175.477 174.600 0.199 0.000 1.342 11 S CA -0.400 58.021 58.200 0.367 0.000 1.005 11 S CB 0.453 63.784 63.200 0.219 0.000 0.909 11 S HN 0.844 nan 8.310 nan 0.000 0.555 12 W N 2.306 123.379 121.300 -0.379 0.000 2.301 12 W HA -0.221 4.439 4.660 -0.000 0.000 0.325 12 W C 2.091 178.424 176.519 -0.310 0.000 1.250 12 W CA 2.197 59.056 57.345 -0.808 0.000 1.261 12 W CB -0.567 28.276 29.460 -1.029 0.000 1.157 12 W HN 0.766 nan 8.180 nan 0.000 0.473 13 N N 0.240 119.041 118.700 0.169 0.000 2.094 13 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 13 N C 1.683 177.168 175.510 -0.042 0.000 1.023 13 N CA 2.391 55.504 53.050 0.105 0.000 0.857 13 N CB -0.848 37.706 38.487 0.112 0.000 1.013 13 N HN 0.303 nan 8.380 nan 0.000 0.426 14 I N 0.358 120.905 120.570 -0.037 0.000 2.439 14 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 14 I C 2.131 178.196 176.117 -0.086 0.000 1.139 14 I CA 0.506 61.743 61.300 -0.104 0.000 1.438 14 I CB -0.146 37.738 38.000 -0.193 0.000 1.085 14 I HN -0.012 nan 8.210 nan 0.000 0.427 15 S N 0.510 116.175 115.700 -0.058 0.000 2.368 15 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 15 S C 2.129 176.664 174.600 -0.108 0.000 1.029 15 S CA 1.206 59.390 58.200 -0.025 0.000 0.988 15 S CB -0.258 62.952 63.200 0.017 0.000 0.838 15 S HN 0.357 nan 8.310 nan 0.000 0.462 16 R N 1.252 121.534 120.500 -0.363 0.000 2.148 16 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 16 R C 2.397 178.602 176.300 -0.159 0.000 1.103 16 R CA 1.539 57.411 56.100 -0.380 0.000 0.983 16 R CB -0.240 29.650 30.300 -0.683 0.000 0.874 16 R HN 0.377 nan 8.270 nan 0.000 0.451 17 K N -0.084 120.252 120.400 -0.107 0.000 2.076 17 K HA -0.172 4.147 4.320 -0.000 0.000 0.204 17 K C 1.705 178.270 176.600 -0.058 0.000 1.051 17 K CA 1.331 57.571 56.287 -0.078 0.000 0.949 17 K CB -1.249 31.205 32.500 -0.076 0.000 0.726 17 K HN 0.429 nan 8.250 nan 0.000 0.443 18 Y N 0.759 120.980 120.300 -0.132 0.000 2.081 18 Y HA -0.331 4.218 4.550 -0.000 0.000 0.280 18 Y C 2.529 178.369 175.900 -0.099 0.000 1.163 18 Y CA 1.949 59.985 58.100 -0.106 0.000 1.135 18 Y CB -0.705 37.732 38.460 -0.038 0.000 0.970 18 Y HN 0.340 nan 8.280 nan 0.000 0.498 19 c N 0.590 119.260 118.600 0.117 0.000 2.429 19 c HA -0.217 4.353 4.570 -0.000 0.000 0.277 19 c C 2.600 176.627 174.090 -0.105 0.000 1.262 19 c CA 1.555 57.939 56.329 0.091 0.000 1.733 19 c CB -1.214 41.389 42.510 0.154 0.000 2.010 19 c HN 0.655 nan 8.230 nan 0.000 0.483 20 Q N 0.389 120.115 119.800 -0.123 0.000 2.172 20 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 20 Q C 1.740 177.615 176.000 -0.209 0.000 0.964 20 Q CA 1.178 56.894 55.803 -0.144 0.000 0.855 20 Q CB -0.326 28.352 28.738 -0.101 0.000 0.918 20 Q HN 0.752 nan 8.270 nan 0.000 0.444 21 N N 0.164 118.708 118.700 -0.259 0.000 2.331 21 N HA -0.089 4.651 4.740 -0.000 0.000 0.180 21 N C 1.480 176.742 175.510 -0.413 0.000 1.019 21 N CA 0.632 53.508 53.050 -0.290 0.000 0.881 21 N CB 0.177 38.498 38.487 -0.276 0.000 0.972 21 N HN 0.185 nan 8.380 nan 0.000 0.435 22 R N -1.237 118.876 120.500 -0.645 0.000 2.191 22 R HA 0.146 4.486 4.340 -0.000 0.000 0.196 22 R C 0.270 175.980 176.300 -0.983 0.000 0.991 22 R CA 0.449 55.962 56.100 -0.977 0.000 1.075 22 R CB 0.203 29.516 30.300 -1.644 0.000 1.040 22 R HN 0.124 nan 8.270 nan 0.000 0.526 23 Y N -0.370 119.740 120.300 -0.317 0.000 3.310 23 Y HA 0.360 4.910 4.550 -0.000 0.000 0.309 23 Y C 1.871 177.599 175.900 -0.286 0.000 1.629 23 Y CA -0.676 57.229 58.100 -0.324 0.000 0.862 23 Y CB -0.159 38.079 38.460 -0.370 0.000 1.296 23 Y HN -0.337 nan 8.280 nan 0.000 0.737 24 T N -0.975 113.465 114.554 -0.190 0.000 2.988 24 T HA 0.146 4.496 4.350 -0.000 0.000 0.240 24 T C -0.221 174.302 174.700 -0.296 0.000 1.014 24 T CA 1.127 63.026 62.100 -0.335 0.000 1.155 24 T CB 0.165 68.651 68.868 -0.637 0.000 0.872 24 T HN 0.467 nan 8.240 nan 0.000 0.440 25 D N -1.443 118.731 120.400 -0.376 0.000 2.893 25 D HA 0.202 4.841 4.640 -0.000 0.000 0.346 25 D C -1.560 174.781 176.300 0.069 0.000 1.402 25 D CA -0.576 53.373 54.000 -0.085 0.000 0.815 25 D CB 0.494 41.335 40.800 0.068 0.000 1.403 25 D HN -0.013 nan 8.370 nan 0.000 0.484 26 L N 1.858 123.160 121.223 0.131 0.000 2.410 26 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 26 L C 0.756 177.804 176.870 0.296 0.000 1.144 26 L CA -0.612 54.323 54.840 0.158 0.000 0.863 26 L CB 0.969 43.020 42.059 -0.014 0.000 1.140 26 L HN 0.298 nan 8.230 nan 0.000 0.463 27 V N 2.152 122.212 119.914 0.243 0.000 2.780 27 V HA 0.068 4.188 4.120 -0.000 0.000 0.301 27 V C 0.536 176.483 176.094 -0.246 0.000 1.168 27 V CA -0.275 62.012 62.300 -0.022 0.000 1.305 27 V CB -0.428 31.328 31.823 -0.111 0.000 0.858 27 V HN 0.809 nan 8.190 nan 0.000 0.502 28 A N 6.148 128.494 122.820 -0.790 0.000 2.325 28 A HA 0.897 5.217 4.320 -0.000 0.000 0.333 28 A C -0.334 176.563 177.584 -1.145 0.000 1.155 28 A CA -0.956 50.494 52.037 -0.979 0.000 0.814 28 A CB 0.949 19.494 19.000 -0.757 0.000 1.206 28 A HN 0.965 nan 8.150 nan 0.000 0.482 29 I N 0.806 120.404 120.570 -1.621 0.000 2.509 29 I HA 0.290 4.459 4.170 -0.000 0.000 0.293 29 I C 0.445 176.308 176.117 -0.424 0.000 1.020 29 I CA -0.262 60.623 61.300 -0.692 0.000 1.088 29 I CB 2.254 40.047 38.000 -0.345 0.000 1.267 29 I HN 0.892 nan 8.210 nan 0.000 0.430 30 Q N 3.490 123.255 119.800 -0.059 0.000 2.391 30 Q HA 0.186 4.525 4.340 -0.000 0.000 0.243 30 Q C -0.422 175.605 176.000 0.045 0.000 0.874 30 Q CA 0.141 55.945 55.803 0.001 0.000 0.950 30 Q CB 0.624 29.365 28.738 0.006 0.000 1.103 30 Q HN 0.836 nan 8.270 nan 0.000 0.544 31 N N -1.774 116.958 118.700 0.053 0.000 3.106 31 N HA 0.163 4.902 4.740 -0.000 0.000 0.253 31 N C -0.265 175.267 175.510 0.036 0.000 1.506 31 N CA -0.719 52.355 53.050 0.041 0.000 0.876 31 N CB 0.562 39.065 38.487 0.026 0.000 1.452 31 N HN -0.381 nan 8.380 nan 0.000 0.542 32 K N -0.097 120.310 120.400 0.012 0.000 2.217 32 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 32 K C 0.690 177.304 176.600 0.024 0.000 1.051 32 K CA 0.797 57.083 56.287 -0.002 0.000 0.952 32 K CB -0.650 31.836 32.500 -0.023 0.000 0.736 32 K HN 0.494 nan 8.250 nan 0.000 0.453 33 N N 1.669 120.390 118.700 0.035 0.000 2.104 33 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 33 N C 1.576 177.148 175.510 0.103 0.000 1.024 33 N CA 1.211 54.295 53.050 0.057 0.000 0.853 33 N CB -0.174 38.337 38.487 0.041 0.000 1.008 33 N HN 0.449 nan 8.380 nan 0.000 0.424 34 E N 0.573 120.839 120.200 0.111 0.000 2.153 34 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 34 E C 1.984 178.641 176.600 0.094 0.000 0.988 34 E CA 0.535 57.035 56.400 0.166 0.000 0.811 34 E CB -0.051 29.779 29.700 0.216 0.000 0.746 34 E HN 0.391 nan 8.360 nan 0.000 0.466 35 I N 1.279 121.884 120.570 0.058 0.000 2.252 35 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 35 I C 2.320 178.441 176.117 0.007 0.000 1.102 35 I CA 1.371 62.685 61.300 0.023 0.000 1.385 35 I CB -0.294 37.721 38.000 0.026 0.000 1.064 35 I HN 0.090 nan 8.210 nan 0.000 0.414 36 D N 0.372 120.790 120.400 0.032 0.000 2.117 36 D HA -0.292 4.348 4.640 -0.000 0.000 0.197 36 D C 2.188 178.505 176.300 0.029 0.000 0.987 36 D CA 1.401 55.415 54.000 0.023 0.000 0.829 36 D CB -0.125 40.698 40.800 0.038 0.000 0.961 36 D HN 0.325 nan 8.370 nan 0.000 0.460 37 Y N 0.727 121.006 120.300 -0.034 0.000 2.109 37 Y HA -0.103 4.447 4.550 -0.000 0.000 0.285 37 Y C 2.027 177.868 175.900 -0.099 0.000 1.131 37 Y CA 1.549 59.630 58.100 -0.030 0.000 1.121 37 Y CB -0.433 38.048 38.460 0.034 0.000 0.987 37 Y HN 0.006 nan 8.280 nan 0.000 0.495 38 L N 0.194 121.343 121.223 -0.123 0.000 2.013 38 L HA -0.319 4.021 4.340 -0.000 0.000 0.212 38 L C 2.327 179.011 176.870 -0.309 0.000 1.073 38 L CA 2.052 56.698 54.840 -0.324 0.000 0.753 38 L CB -0.881 40.956 42.059 -0.370 0.000 0.890 38 L HN 0.316 nan 8.230 nan 0.000 0.432 39 N N 0.355 118.936 118.700 -0.198 0.000 2.149 39 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 39 N C 1.797 177.210 175.510 -0.163 0.000 1.019 39 N CA 1.524 54.483 53.050 -0.151 0.000 0.857 39 N CB 0.010 38.454 38.487 -0.073 0.000 0.997 39 N HN 0.348 nan 8.380 nan 0.000 0.426 40 K N 0.137 120.418 120.400 -0.197 0.000 2.262 40 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 40 K C 1.797 178.249 176.600 -0.247 0.000 1.049 40 K CA 1.270 57.444 56.287 -0.188 0.000 0.979 40 K CB -0.231 32.177 32.500 -0.152 0.000 0.773 40 K HN 0.228 nan 8.250 nan 0.000 0.474 41 V N 0.021 119.709 119.914 -0.377 0.000 2.649 41 V HA 0.145 4.265 4.120 -0.000 0.000 0.248 41 V C 1.153 177.104 176.094 -0.239 0.000 1.054 41 V CA 0.083 62.184 62.300 -0.333 0.000 1.073 41 V CB -0.627 30.915 31.823 -0.469 0.000 0.699 41 V HN 0.080 nan 8.190 nan 0.000 0.463 42 L N 2.687 123.729 121.223 -0.301 0.000 2.417 42 L HA 0.396 4.736 4.340 -0.000 0.000 0.268 42 L C -1.797 174.900 176.870 -0.288 0.000 1.158 42 L CA -1.759 52.860 54.840 -0.369 0.000 0.819 42 L CB 0.268 41.981 42.059 -0.576 0.000 1.112 42 L HN 0.147 nan 8.230 nan 0.000 0.458 43 P HA 0.002 nan 4.420 nan 0.000 0.276 43 P C -1.386 175.699 177.300 -0.359 0.000 1.261 43 P CA -0.366 62.541 63.100 -0.321 0.000 0.800 43 P CB 0.610 32.066 31.700 -0.407 0.000 1.066 44 Y N 1.003 121.054 120.300 -0.416 0.000 2.316 44 Y HA 0.354 4.904 4.550 -0.000 0.000 0.331 44 Y C -0.994 174.545 175.900 -0.601 0.000 1.083 44 Y CA 0.112 58.003 58.100 -0.348 0.000 1.206 44 Y CB 0.358 38.699 38.460 -0.199 0.000 1.195 44 Y HN 0.201 nan 8.280 nan 0.000 0.497 45 Y N 3.310 122.904 120.300 -1.178 0.000 2.386 45 Y HA 0.177 4.727 4.550 -0.000 0.000 0.334 45 Y C 1.083 176.141 175.900 -1.403 0.000 1.002 45 Y CA -0.962 56.498 58.100 -1.067 0.000 1.068 45 Y CB 2.033 39.886 38.460 -1.012 0.000 1.203 45 Y HN 0.681 nan 8.280 nan 0.000 0.443 46 S N -0.474 114.724 115.700 -0.838 0.000 2.442 46 S HA -0.169 4.301 4.470 -0.000 0.000 0.236 46 S C 1.438 175.590 174.600 -0.746 0.000 1.007 46 S CA 1.444 59.231 58.200 -0.689 0.000 0.965 46 S CB -0.368 62.715 63.200 -0.193 0.000 0.773 46 S HN 0.611 nan 8.310 nan 0.000 0.504 47 S N -0.495 114.899 115.700 -0.510 0.000 2.575 47 S HA 0.298 4.768 4.470 -0.000 0.000 0.215 47 S C 0.245 174.701 174.600 -0.239 0.000 0.966 47 S CA -0.506 57.507 58.200 -0.312 0.000 0.911 47 S CB -0.839 62.230 63.200 -0.218 0.000 0.780 47 S HN 0.532 nan 8.310 nan 0.000 0.514 48 Y N -0.464 119.741 120.300 -0.158 0.000 2.922 48 Y HA -0.265 4.285 4.550 -0.000 0.000 0.464 48 Y C -0.153 175.618 175.900 -0.215 0.000 1.226 48 Y CA -0.064 57.995 58.100 -0.069 0.000 2.409 48 Y CB -1.283 37.232 38.460 0.091 0.000 1.270 48 Y HN 0.306 nan 8.280 nan 0.000 0.632 49 Y N -2.244 118.102 120.300 0.076 0.000 2.536 49 Y HA 0.472 5.022 4.550 -0.000 0.000 0.347 49 Y C -0.621 175.251 175.900 -0.047 0.000 1.000 49 Y CA -1.646 56.450 58.100 -0.007 0.000 1.051 49 Y CB 1.168 39.668 38.460 0.067 0.000 1.259 49 Y HN 0.434 nan 8.280 nan 0.000 0.468 50 W N 4.583 126.036 121.300 0.256 0.000 2.322 50 W HA 0.625 5.284 4.660 -0.000 0.000 0.307 50 W C -0.254 176.339 176.519 0.123 0.000 1.220 50 W CA -0.546 56.906 57.345 0.179 0.000 1.210 50 W CB 0.948 30.467 29.460 0.099 0.000 1.223 50 W HN 0.318 nan 8.180 nan 0.000 0.511 51 I N 0.617 121.423 120.570 0.394 0.000 2.562 51 I HA 0.702 4.872 4.170 -0.000 0.000 0.301 51 I C 0.797 177.090 176.117 0.294 0.000 1.003 51 I CA -1.107 60.312 61.300 0.198 0.000 1.127 51 I CB 1.781 39.751 38.000 -0.051 0.000 1.304 51 I HN 0.549 nan 8.210 nan 0.000 0.446 52 G N 6.441 115.419 108.800 0.297 0.000 3.090 52 G HA2 0.329 4.288 3.960 -0.000 0.000 0.259 52 G HA3 0.329 4.288 3.960 -0.000 0.000 0.259 52 G C -0.356 174.806 174.900 0.436 0.000 0.797 52 G CA 0.010 45.340 45.100 0.383 0.000 2.032 52 G HN 0.635 nan 8.290 nan 0.000 0.614 53 I N 0.077 120.786 120.570 0.233 0.000 2.582 53 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 53 I C -1.073 175.116 176.117 0.119 0.000 1.066 53 I CA -1.189 60.045 61.300 -0.110 0.000 1.053 53 I CB 1.911 39.419 38.000 -0.821 0.000 1.241 53 I HN 0.062 nan 8.210 nan 0.000 0.421 54 R N 5.335 125.911 120.500 0.128 0.000 2.836 54 R HA 0.517 4.857 4.340 -0.000 0.000 0.269 54 R C -1.257 175.029 176.300 -0.023 0.000 1.010 54 R CA -0.937 55.203 56.100 0.067 0.000 0.930 54 R CB 2.106 32.332 30.300 -0.123 0.000 1.218 54 R HN 0.562 nan 8.270 nan 0.000 0.473 55 K N 0.992 121.158 120.400 -0.391 0.000 2.139 55 K HA 0.465 4.785 4.320 -0.000 0.000 0.243 55 K C -0.987 175.354 176.600 -0.432 0.000 0.983 55 K CA -0.487 55.339 56.287 -0.767 0.000 0.890 55 K CB 0.982 32.669 32.500 -1.354 0.000 1.090 55 K HN 0.798 nan 8.250 nan 0.000 0.445 56 N N -0.674 117.792 118.700 -0.390 0.000 5.121 56 N HA 0.073 4.813 4.740 -0.000 0.000 0.158 56 N C -1.238 174.150 175.510 -0.203 0.000 1.033 56 N CA -0.001 52.904 53.050 -0.242 0.000 1.122 56 N CB -0.241 38.147 38.487 -0.165 0.000 1.541 56 N HN 0.813 nan 8.380 nan 0.000 0.993 57 N N 0.680 119.277 118.700 -0.173 0.000 2.738 57 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 57 N C 0.677 176.099 175.510 -0.146 0.000 1.047 57 N CA 1.513 54.485 53.050 -0.130 0.000 0.707 57 N CB -2.048 36.386 38.487 -0.088 0.000 0.937 57 N HN 1.152 nan 8.380 nan 0.000 0.545 58 K N -3.142 117.132 120.400 -0.209 0.000 3.363 58 K HA -0.150 4.170 4.320 -0.000 0.000 0.313 58 K C 0.082 176.552 176.600 -0.217 0.000 1.259 58 K CA 1.808 57.965 56.287 -0.217 0.000 0.942 58 K CB -2.101 30.334 32.500 -0.109 0.000 1.229 58 K HN 0.996 nan 8.250 nan 0.000 0.440 59 T N 0.290 114.708 114.554 -0.226 0.000 2.809 59 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 59 T C -0.466 174.152 174.700 -0.137 0.000 1.015 59 T CA -0.628 61.406 62.100 -0.111 0.000 0.954 59 T CB 0.284 69.138 68.868 -0.023 0.000 0.950 59 T HN 0.194 nan 8.240 nan 0.000 0.450 60 W N 2.693 123.993 121.300 -0.000 0.000 2.210 60 W HA 0.409 5.069 4.660 -0.000 0.000 0.330 60 W C 0.728 177.148 176.519 -0.166 0.000 1.334 60 W CA -0.091 57.211 57.345 -0.072 0.000 1.227 60 W CB 0.473 29.928 29.460 -0.008 0.000 1.178 60 W HN 0.402 nan 8.180 nan 0.000 0.560 61 T N 2.159 116.712 114.554 -0.002 0.000 2.909 61 T HA 0.248 4.598 4.350 -0.000 0.000 0.299 61 T C -1.484 173.120 174.700 -0.160 0.000 1.073 61 T CA -0.915 61.142 62.100 -0.071 0.000 0.999 61 T CB 0.822 69.708 68.868 0.030 0.000 1.098 61 T HN 0.218 nan 8.240 nan 0.000 0.477 62 W N 3.042 124.435 121.300 0.154 0.000 2.387 62 W HA 0.358 5.018 4.660 -0.000 0.000 0.310 62 W C 1.804 178.411 176.519 0.146 0.000 1.181 62 W CA -0.838 56.584 57.345 0.128 0.000 1.333 62 W CB 0.240 29.756 29.460 0.092 0.000 1.286 62 W HN 0.617 nan 8.180 nan 0.000 0.455 63 V N 1.743 121.864 119.914 0.346 0.000 2.453 63 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 63 V C 1.727 177.992 176.094 0.287 0.000 1.068 63 V CA 2.425 64.902 62.300 0.294 0.000 1.070 63 V CB -1.161 30.864 31.823 0.337 0.000 0.664 63 V HN 0.746 nan 8.190 nan 0.000 0.461 64 G N 0.370 109.379 108.800 0.348 0.000 2.426 64 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 64 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 64 G C 1.603 176.709 174.900 0.344 0.000 1.156 64 G CA 1.171 46.493 45.100 0.370 0.000 0.802 64 G HN 0.728 nan 8.290 nan 0.000 0.534 65 T N -2.557 112.191 114.554 0.323 0.000 3.069 65 T HA 0.237 4.587 4.350 -0.000 0.000 0.252 65 T C 1.124 175.970 174.700 0.243 0.000 1.053 65 T CA 0.417 62.682 62.100 0.274 0.000 0.964 65 T CB -0.044 68.973 68.868 0.249 0.000 1.005 65 T HN 0.293 nan 8.240 nan 0.000 0.532 66 K N 0.746 121.299 120.400 0.254 0.000 3.048 66 K HA -0.170 4.150 4.320 -0.000 0.000 0.274 66 K C -0.424 176.302 176.600 0.209 0.000 1.098 66 K CA 0.723 57.132 56.287 0.202 0.000 0.807 66 K CB -1.298 31.290 32.500 0.147 0.000 1.217 66 K HN 0.530 nan 8.250 nan 0.000 0.477 67 K N 0.465 121.042 120.400 0.294 0.000 2.130 67 K HA 0.533 4.853 4.320 -0.000 0.000 0.268 67 K C 0.262 177.052 176.600 0.318 0.000 0.983 67 K CA -0.189 56.277 56.287 0.298 0.000 0.893 67 K CB 1.437 34.137 32.500 0.334 0.000 1.066 67 K HN 0.217 nan 8.250 nan 0.000 0.450 68 A N 2.227 125.185 122.820 0.230 0.000 2.332 68 A HA 0.194 4.514 4.320 -0.000 0.000 0.258 68 A C -0.404 177.330 177.584 0.250 0.000 1.087 68 A CA -0.520 51.627 52.037 0.183 0.000 0.802 68 A CB 0.229 19.316 19.000 0.145 0.000 1.042 68 A HN 0.651 nan 8.150 nan 0.000 0.489 69 L N 1.590 122.929 121.223 0.193 0.000 2.453 69 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 69 L C 0.928 177.965 176.870 0.279 0.000 1.182 69 L CA 1.155 56.157 54.840 0.271 0.000 0.858 69 L CB 0.448 42.640 42.059 0.222 0.000 1.120 69 L HN 0.921 nan 8.230 nan 0.000 0.474 70 T N 0.469 115.209 114.554 0.309 0.000 2.938 70 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 70 T C 0.850 175.650 174.700 0.166 0.000 1.028 70 T CA -0.745 61.482 62.100 0.211 0.000 1.005 70 T CB 0.890 69.871 68.868 0.189 0.000 1.157 70 T HN 0.567 nan 8.240 nan 0.000 0.550 71 N N 0.270 119.039 118.700 0.114 0.000 2.331 71 N HA -0.047 4.692 4.740 -0.000 0.000 0.180 71 N C 1.506 177.040 175.510 0.040 0.000 1.019 71 N CA 0.783 53.876 53.050 0.072 0.000 0.881 71 N CB -0.232 38.291 38.487 0.060 0.000 0.972 71 N HN 0.641 nan 8.380 nan 0.000 0.435 72 E N 1.124 121.360 120.200 0.060 0.000 2.077 72 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 72 E C 1.862 178.482 176.600 0.033 0.000 0.989 72 E CA 1.247 57.671 56.400 0.040 0.000 0.800 72 E CB -0.286 29.446 29.700 0.054 0.000 0.746 72 E HN 0.347 nan 8.360 nan 0.000 0.452 73 A N 0.689 123.571 122.820 0.103 0.000 1.935 73 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 73 A C 1.178 178.751 177.584 -0.019 0.000 1.178 73 A CA 0.137 52.279 52.037 0.175 0.000 0.640 73 A CB -0.206 19.048 19.000 0.423 0.000 0.825 73 A HN 0.110 nan 8.150 nan 0.000 0.447 74 E N 1.108 121.247 120.200 -0.102 0.000 2.585 74 E HA -0.106 4.244 4.350 -0.000 0.000 0.252 74 E C -0.934 175.152 176.600 -0.857 0.000 0.981 74 E CA 0.473 56.579 56.400 -0.491 0.000 0.943 74 E CB -0.024 29.585 29.700 -0.151 0.000 0.923 74 E HN 0.340 nan 8.360 nan 0.000 0.486 75 N N 5.118 122.767 118.700 -1.752 0.000 2.598 75 N HA 0.117 4.857 4.740 -0.000 0.000 0.295 75 N C -1.474 173.358 175.510 -1.129 0.000 1.729 75 N CA -0.442 51.816 53.050 -1.320 0.000 0.877 75 N CB 0.103 37.806 38.487 -1.306 0.000 1.405 75 N HN 0.330 nan 8.380 nan 0.000 0.491 76 W N 1.631 122.596 121.300 -0.559 0.000 2.193 76 W HA 0.366 5.026 4.660 -0.000 0.000 0.338 76 W C 1.146 177.577 176.519 -0.147 0.000 1.310 76 W CA -0.656 56.549 57.345 -0.234 0.000 1.243 76 W CB 0.468 29.855 29.460 -0.122 0.000 1.165 76 W HN 0.130 nan 8.180 nan 0.000 0.566 77 A N 2.960 125.916 122.820 0.227 0.000 2.346 77 A HA 0.103 4.422 4.320 -0.000 0.000 0.252 77 A C 0.098 177.779 177.584 0.162 0.000 1.089 77 A CA -0.625 51.522 52.037 0.183 0.000 0.797 77 A CB 0.139 19.321 19.000 0.304 0.000 1.047 77 A HN 0.595 nan 8.150 nan 0.000 0.494 78 D N 0.629 121.095 120.400 0.110 0.000 2.488 78 D HA 0.067 4.707 4.640 -0.000 0.000 0.238 78 D C 0.243 176.589 176.300 0.077 0.000 1.138 78 D CA 1.242 55.288 54.000 0.077 0.000 0.873 78 D CB -0.058 40.773 40.800 0.052 0.000 1.183 78 D HN 0.627 nan 8.370 nan 0.000 0.458 79 N N 0.596 119.325 118.700 0.048 0.000 2.815 79 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 79 N C -0.840 174.682 175.510 0.020 0.000 1.114 79 N CA 0.380 53.448 53.050 0.030 0.000 0.717 79 N CB -0.225 38.286 38.487 0.040 0.000 1.074 79 N HN 0.414 nan 8.380 nan 0.000 0.555 80 E N -0.331 119.867 120.200 -0.004 0.000 2.429 80 E HA 0.434 4.784 4.350 -0.000 0.000 0.276 80 E C -2.647 173.708 176.600 -0.408 0.000 0.953 80 E CA -1.488 54.862 56.400 -0.083 0.000 0.787 80 E CB 1.772 31.533 29.700 0.102 0.000 1.307 80 E HN -0.072 nan 8.360 nan 0.000 0.458 81 P HA 0.195 nan 4.420 nan 0.000 0.279 81 P C -0.007 177.175 177.300 -0.197 0.000 1.239 81 P CA -0.241 62.553 63.100 -0.510 0.000 0.789 81 P CB 0.731 31.954 31.700 -0.795 0.000 0.933 82 N N 0.987 119.653 118.700 -0.058 0.000 2.170 82 N HA 0.029 4.769 4.740 -0.000 0.000 0.222 82 N C -0.378 175.143 175.510 0.017 0.000 1.218 82 N CA -0.217 52.822 53.050 -0.017 0.000 0.889 82 N CB -0.316 38.175 38.487 0.005 0.000 1.083 82 N HN 0.093 nan 8.380 nan 0.000 0.520 83 N N 1.149 119.874 118.700 0.041 0.000 2.515 83 N HA 0.153 4.893 4.740 -0.000 0.000 0.279 83 N C 0.960 176.484 175.510 0.024 0.000 1.164 83 N CA -0.054 53.028 53.050 0.052 0.000 0.982 83 N CB 1.842 40.383 38.487 0.090 0.000 1.170 83 N HN 0.444 nan 8.380 nan 0.000 0.474 84 K N -0.095 120.314 120.400 0.015 0.000 2.504 84 K HA 0.238 4.558 4.320 -0.000 0.000 0.203 84 K C 0.366 176.957 176.600 -0.014 0.000 1.350 84 K CA -0.252 56.029 56.287 -0.009 0.000 0.953 84 K CB 0.498 32.993 32.500 -0.009 0.000 1.243 84 K HN 0.212 nan 8.250 nan 0.000 0.534 85 R N 2.074 122.579 120.500 0.009 0.000 2.944 85 R HA 0.010 4.349 4.340 -0.000 0.000 0.279 85 R C -0.086 176.206 176.300 -0.014 0.000 1.048 85 R CA 0.331 56.437 56.100 0.009 0.000 1.196 85 R CB -0.082 30.246 30.300 0.046 0.000 1.134 85 R HN 0.401 nan 8.270 nan 0.000 0.525 86 N N -0.718 117.967 118.700 -0.023 0.000 2.463 86 N HA 0.040 4.780 4.740 -0.000 0.000 0.270 86 N C -0.155 175.307 175.510 -0.080 0.000 1.205 86 N CA -0.634 52.377 53.050 -0.064 0.000 0.974 86 N CB 0.541 38.989 38.487 -0.064 0.000 1.197 86 N HN 0.697 nan 8.380 nan 0.000 0.504 87 N N -1.462 117.148 118.700 -0.149 0.000 2.713 87 N HA -0.244 4.496 4.740 -0.000 0.000 0.251 87 N C -0.973 174.374 175.510 -0.272 0.000 1.117 87 N CA 1.518 54.427 53.050 -0.234 0.000 0.770 87 N CB -0.985 37.370 38.487 -0.221 0.000 1.137 87 N HN 0.806 nan 8.380 nan 0.000 0.566 88 E N -0.611 119.508 120.200 -0.135 0.000 2.734 88 E HA 0.051 4.401 4.350 -0.000 0.000 0.211 88 E C -0.261 176.355 176.600 0.026 0.000 0.991 88 E CA 0.268 56.653 56.400 -0.025 0.000 1.065 88 E CB 0.243 29.995 29.700 0.088 0.000 1.047 88 E HN 0.542 nan 8.360 nan 0.000 0.470 89 D N -0.092 120.276 120.400 -0.054 0.000 2.358 89 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 89 D C 0.237 176.616 176.300 0.132 0.000 1.123 89 D CA -0.354 53.692 54.000 0.076 0.000 0.833 89 D CB -0.392 40.319 40.800 -0.148 0.000 0.946 89 D HN -0.050 nan 8.370 nan 0.000 0.505 90 c N 0.760 119.336 118.600 -0.039 0.000 2.536 90 c HA 0.472 5.042 4.570 -0.000 0.000 0.396 90 c C 0.477 174.780 174.090 0.354 0.000 1.279 90 c CA -0.595 55.664 56.329 -0.117 0.000 2.148 90 c CB 0.990 43.148 42.510 -0.587 0.000 2.584 90 c HN 0.141 nan 8.230 nan 0.000 0.579 91 V N 3.879 124.037 119.914 0.407 0.000 2.555 91 V HA 0.491 4.611 4.120 -0.000 0.000 0.302 91 V C -0.054 176.266 176.094 0.377 0.000 1.038 91 V CA -0.485 62.005 62.300 0.317 0.000 0.887 91 V CB 1.652 33.442 31.823 -0.055 0.000 0.991 91 V HN 0.955 nan 8.190 nan 0.000 0.434 92 E N 4.294 124.578 120.200 0.139 0.000 2.221 92 E HA 0.722 5.072 4.350 -0.000 0.000 0.268 92 E C -1.175 175.314 176.600 -0.185 0.000 0.933 92 E CA -0.822 55.557 56.400 -0.034 0.000 0.809 92 E CB 2.964 32.555 29.700 -0.182 0.000 1.190 92 E HN 0.618 nan 8.360 nan 0.000 0.406 93 I N 2.644 123.149 120.570 -0.109 0.000 2.378 93 I HA 0.196 4.366 4.170 -0.000 0.000 0.291 93 I C -1.019 175.039 176.117 -0.098 0.000 0.992 93 I CA -1.171 60.072 61.300 -0.095 0.000 1.154 93 I CB 0.723 38.719 38.000 -0.007 0.000 1.315 93 I HN 0.590 nan 8.210 nan 0.000 0.448 94 Y N 7.872 128.090 120.300 -0.136 0.000 2.758 94 Y HA 0.165 4.715 4.550 -0.000 0.000 0.351 94 Y C 0.407 176.272 175.900 -0.058 0.000 1.214 94 Y CA -0.700 57.157 58.100 -0.405 0.000 1.983 94 Y CB -1.077 37.149 38.460 -0.389 0.000 2.062 94 Y HN 0.251 nan 8.280 nan 0.000 0.416 95 I N 2.240 122.972 120.570 0.269 0.000 2.662 95 I HA -0.135 4.034 4.170 -0.000 0.000 0.285 95 I C 1.111 177.434 176.117 0.344 0.000 1.161 95 I CA 0.138 61.557 61.300 0.197 0.000 1.415 95 I CB 0.010 38.034 38.000 0.039 0.000 1.385 95 I HN 0.556 nan 8.210 nan 0.000 0.552 96 K N 2.123 122.648 120.400 0.208 0.000 3.193 96 K HA -0.189 4.131 4.320 -0.000 0.000 0.294 96 K C 0.479 177.245 176.600 0.277 0.000 1.185 96 K CA 0.770 57.185 56.287 0.213 0.000 0.866 96 K CB -0.912 31.730 32.500 0.237 0.000 1.227 96 K HN 0.715 nan 8.250 nan 0.000 0.467 97 S N 1.068 116.956 115.700 0.314 0.000 2.537 97 S HA 0.101 4.571 4.470 -0.000 0.000 0.286 97 S C -0.600 174.041 174.600 0.069 0.000 1.299 97 S CA -1.131 57.221 58.200 0.254 0.000 1.067 97 S CB 0.897 64.102 63.200 0.008 0.000 0.864 97 S HN 0.099 nan 8.310 nan 0.000 0.494 98 P HA -0.069 nan 4.420 nan 0.000 0.222 98 P C 1.165 178.442 177.300 -0.038 0.000 1.147 98 P CA 1.062 64.137 63.100 -0.041 0.000 0.790 98 P CB -0.050 31.605 31.700 -0.074 0.000 0.780 99 S N 0.126 115.796 115.700 -0.050 0.000 2.433 99 S HA 0.296 4.766 4.470 -0.000 0.000 0.216 99 S C 1.497 176.072 174.600 -0.042 0.000 1.031 99 S CA 0.413 58.580 58.200 -0.055 0.000 0.931 99 S CB -0.704 62.449 63.200 -0.078 0.000 0.875 99 S HN 0.104 nan 8.310 nan 0.000 0.553 100 A N 3.504 126.289 122.820 -0.059 0.000 3.064 100 A HA 0.578 4.897 4.320 -0.000 0.000 0.339 100 A C -2.807 174.814 177.584 0.063 0.000 1.078 100 A CA -1.782 50.260 52.037 0.009 0.000 0.869 100 A CB 0.219 19.250 19.000 0.052 0.000 1.067 100 A HN 0.470 nan 8.150 nan 0.000 0.480 101 P HA 0.210 nan 4.420 nan 0.000 0.267 101 P C 1.014 178.351 177.300 0.061 0.000 1.205 101 P CA 1.822 64.964 63.100 0.069 0.000 0.765 101 P CB 1.134 32.856 31.700 0.038 0.000 0.828 102 G N 2.159 111.010 108.800 0.084 0.000 2.241 102 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 102 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 102 G C 0.266 175.184 174.900 0.031 0.000 0.998 102 G CA -0.142 44.985 45.100 0.045 0.000 0.621 102 G HN 0.531 nan 8.290 nan 0.000 0.519 103 K N 0.122 120.550 120.400 0.046 0.000 2.276 103 K HA 0.387 4.707 4.320 -0.000 0.000 0.259 103 K C 0.238 176.825 176.600 -0.022 0.000 1.001 103 K CA -0.383 55.882 56.287 -0.037 0.000 0.927 103 K CB 0.285 32.859 32.500 0.123 0.000 0.969 103 K HN 0.305 nan 8.250 nan 0.000 0.490 104 W N 0.373 121.518 121.300 -0.259 0.000 2.509 104 W HA 0.388 5.048 4.660 -0.000 0.000 0.351 104 W C 0.242 176.678 176.519 -0.139 0.000 1.107 104 W CA -0.857 56.283 57.345 -0.342 0.000 1.264 104 W CB 0.063 29.197 29.460 -0.543 0.000 1.312 104 W HN 0.562 nan 8.180 nan 0.000 0.608 105 N N 1.215 119.968 118.700 0.088 0.000 2.406 105 N HA 0.159 4.899 4.740 -0.000 0.000 0.283 105 N C -1.704 173.950 175.510 0.240 0.000 1.074 105 N CA -0.429 52.720 53.050 0.165 0.000 0.916 105 N CB 1.227 39.711 38.487 -0.006 0.000 1.639 105 N HN 0.283 nan 8.380 nan 0.000 0.485 106 D N 1.273 121.844 120.400 0.286 0.000 2.350 106 D HA 0.381 5.021 4.640 -0.000 0.000 0.249 106 D C -0.236 176.221 176.300 0.262 0.000 1.119 106 D CA 0.138 54.314 54.000 0.294 0.000 0.886 106 D CB 1.537 42.505 40.800 0.280 0.000 1.195 106 D HN 0.511 nan 8.370 nan 0.000 0.437 107 E N 0.166 120.560 120.200 0.324 0.000 2.433 107 E HA 0.285 4.635 4.350 -0.000 0.000 0.273 107 E C -1.583 175.235 176.600 0.363 0.000 0.950 107 E CA -1.003 55.599 56.400 0.336 0.000 0.796 107 E CB 1.004 30.911 29.700 0.346 0.000 1.330 107 E HN 0.496 nan 8.360 nan 0.000 0.455 108 H N 0.947 120.166 119.070 0.248 0.000 3.004 108 H HA 0.056 4.612 4.556 -0.000 0.000 0.316 108 H C 0.669 176.152 175.328 0.260 0.000 1.014 108 H CA 0.520 56.682 56.048 0.189 0.000 1.454 108 H CB 0.438 30.291 29.762 0.150 0.000 1.472 108 H HN 0.549 nan 8.280 nan 0.000 0.571 109 c N 5.110 123.560 118.600 -0.250 0.000 2.443 109 c HA -0.062 4.508 4.570 -0.000 0.000 0.290 109 c C 2.343 176.413 174.090 -0.034 0.000 1.476 109 c CA 0.426 56.599 56.329 -0.260 0.000 1.772 109 c CB -1.334 40.905 42.510 -0.451 0.000 1.714 109 c HN 0.766 nan 8.230 nan 0.000 0.562 110 L N -0.431 120.861 121.223 0.115 0.000 2.585 110 L HA 0.100 4.439 4.340 -0.000 0.000 0.226 110 L C 1.041 178.137 176.870 0.376 0.000 1.113 110 L CA 0.284 55.284 54.840 0.267 0.000 0.876 110 L CB -0.283 41.968 42.059 0.321 0.000 1.072 110 L HN 0.152 nan 8.230 nan 0.000 0.468 111 K N 2.075 122.769 120.400 0.491 0.000 2.485 111 K HA 0.049 4.369 4.320 -0.000 0.000 0.277 111 K C -0.079 176.772 176.600 0.418 0.000 0.990 111 K CA 0.395 56.923 56.287 0.402 0.000 0.994 111 K CB 0.504 33.224 32.500 0.366 0.000 0.906 111 K HN 0.057 nan 8.250 nan 0.000 0.488 112 K N 3.604 124.118 120.400 0.189 0.000 2.285 112 K HA 0.165 4.485 4.320 -0.000 0.000 0.286 112 K C -0.084 176.452 176.600 -0.107 0.000 1.072 112 K CA 0.017 56.360 56.287 0.094 0.000 0.913 112 K CB 0.726 33.203 32.500 -0.039 0.000 1.067 112 K HN 0.314 nan 8.250 nan 0.000 0.479 113 K N 1.530 121.833 120.400 -0.161 0.000 2.480 113 K HA 0.302 4.622 4.320 -0.000 0.000 0.258 113 K C -1.112 175.248 176.600 -0.401 0.000 0.990 113 K CA -1.083 54.914 56.287 -0.484 0.000 0.857 113 K CB 1.485 33.325 32.500 -1.099 0.000 1.384 113 K HN 0.440 nan 8.250 nan 0.000 0.446 114 H N 0.435 119.225 119.070 -0.467 0.000 2.722 114 H HA 0.213 4.769 4.556 -0.000 0.000 0.328 114 H C -0.172 175.138 175.328 -0.031 0.000 1.067 114 H CA 0.077 55.894 56.048 -0.386 0.000 1.447 114 H CB 0.907 30.195 29.762 -0.791 0.000 1.469 114 H HN 0.608 nan 8.280 nan 0.000 0.544 115 A N 3.571 126.477 122.820 0.144 0.000 2.450 115 A HA 0.287 4.606 4.320 -0.000 0.000 0.255 115 A C -0.467 177.370 177.584 0.421 0.000 1.096 115 A CA -0.315 51.883 52.037 0.268 0.000 0.778 115 A CB -0.085 19.004 19.000 0.150 0.000 1.031 115 A HN 0.526 nan 8.150 nan 0.000 0.494 116 L N 4.386 125.850 121.223 0.401 0.000 2.294 116 L HA 0.569 4.909 4.340 -0.000 0.000 0.283 116 L C -0.469 176.566 176.870 0.275 0.000 1.015 116 L CA -0.182 54.867 54.840 0.349 0.000 0.831 116 L CB 0.583 42.765 42.059 0.205 0.000 1.217 116 L HN 0.764 nan 8.230 nan 0.000 0.420 117 c N 3.686 122.472 118.600 0.311 0.000 2.630 117 c HA 0.836 5.406 4.570 -0.000 0.000 0.346 117 c C -0.567 173.707 174.090 0.306 0.000 1.245 117 c CA -0.863 55.643 56.329 0.296 0.000 1.804 117 c CB 1.385 44.106 42.510 0.353 0.000 2.279 117 c HN 0.784 nan 8.230 nan 0.000 0.498 118 Y N -1.768 118.581 120.300 0.082 0.000 2.562 118 Y HA 0.740 5.289 4.550 -0.000 0.000 0.345 118 Y C -0.765 175.195 175.900 0.100 0.000 1.045 118 Y CA -0.921 57.169 58.100 -0.016 0.000 1.028 118 Y CB 0.929 39.136 38.460 -0.421 0.000 1.297 118 Y HN 0.518 nan 8.280 nan 0.000 0.463 119 T N 3.065 117.679 114.554 0.101 0.000 2.815 119 T HA 0.720 5.069 4.350 -0.000 0.000 0.289 119 T C -0.146 174.697 174.700 0.238 0.000 1.000 119 T CA -0.389 61.737 62.100 0.043 0.000 0.958 119 T CB 0.830 69.800 68.868 0.170 0.000 0.944 119 T HN 1.006 nan 8.240 nan 0.000 0.442 120 A N 2.533 125.493 122.820 0.234 0.000 2.531 120 A HA 0.353 4.673 4.320 -0.000 0.000 0.236 120 A C 1.323 179.041 177.584 0.223 0.000 1.062 120 A CA -0.188 52.091 52.037 0.404 0.000 0.760 120 A CB 0.089 19.288 19.000 0.332 0.000 0.995 120 A HN 0.803 nan 8.150 nan 0.000 0.501 121 S N 0.208 116.023 115.700 0.192 0.000 2.492 121 S HA 0.003 4.472 4.470 -0.000 0.000 0.218 121 S C 0.543 175.112 174.600 -0.052 0.000 1.016 121 S CA 0.029 58.309 58.200 0.134 0.000 0.916 121 S CB -0.109 63.226 63.200 0.225 0.000 0.791 121 S HN 0.783 nan 8.310 nan 0.000 0.513 122 c N 4.070 122.585 118.600 -0.143 0.000 2.648 122 c HA 0.333 4.903 4.570 -0.000 0.000 0.415 122 c C 0.636 174.593 174.090 -0.220 0.000 1.366 122 c CA -0.579 55.541 56.329 -0.349 0.000 1.756 122 c CB -0.676 41.697 42.510 -0.229 0.000 2.549 122 c HN 0.442 nan 8.230 nan 0.000 0.597 123 Q N 1.603 121.232 119.800 -0.284 0.000 2.333 123 Q HA 0.189 4.529 4.340 -0.000 0.000 0.266 123 Q C 0.826 176.743 176.000 -0.138 0.000 1.053 123 Q CA -0.523 55.187 55.803 -0.156 0.000 0.890 123 Q CB 0.714 29.374 28.738 -0.129 0.000 1.337 123 Q HN 0.789 nan 8.270 nan 0.000 0.474 124 D N 0.571 120.920 120.400 -0.086 0.000 2.116 124 D HA -0.176 4.464 4.640 -0.000 0.000 0.193 124 D C 1.108 177.360 176.300 -0.079 0.000 0.998 124 D CA 1.892 55.852 54.000 -0.068 0.000 0.836 124 D CB 0.251 41.023 40.800 -0.046 0.000 0.951 124 D HN 0.428 nan 8.370 nan 0.000 0.449 125 M N -0.107 119.443 119.600 -0.083 0.000 2.494 125 M HA 0.108 4.588 4.480 -0.000 0.000 0.232 125 M C 0.696 176.932 176.300 -0.106 0.000 1.137 125 M CA -0.269 54.982 55.300 -0.081 0.000 1.012 125 M CB 0.423 32.988 32.600 -0.059 0.000 1.567 125 M HN -0.102 nan 8.290 nan 0.000 0.486 126 S N -0.468 115.133 115.700 -0.164 0.000 2.558 126 S HA -0.060 4.410 4.470 -0.000 0.000 0.287 126 S C 1.131 175.631 174.600 -0.166 0.000 1.321 126 S CA 0.019 58.074 58.200 -0.242 0.000 1.048 126 S CB 0.169 63.077 63.200 -0.487 0.000 0.844 126 S HN 0.670 nan 8.310 nan 0.000 0.512 127 c N 2.544 121.091 118.600 -0.089 0.000 4.297 127 c HA -0.192 4.378 4.570 -0.000 0.000 0.290 127 c C 1.069 175.080 174.090 -0.131 0.000 1.444 127 c CA 0.535 56.812 56.329 -0.087 0.000 1.982 127 c CB -3.189 39.238 42.510 -0.138 0.000 1.276 127 c HN 1.215 nan 8.230 nan 0.000 0.797 128 S N -1.455 114.179 115.700 -0.111 0.000 3.521 128 S HA -0.286 4.184 4.470 -0.000 0.000 0.328 128 S C 0.654 175.173 174.600 -0.135 0.000 1.165 128 S CA 1.504 59.635 58.200 -0.115 0.000 0.941 128 S CB -0.963 62.164 63.200 -0.123 0.000 0.951 128 S HN 0.983 nan 8.310 nan 0.000 0.539 129 K N -1.014 119.312 120.400 -0.123 0.000 2.960 129 K HA -0.288 4.032 4.320 -0.000 0.000 0.259 129 K C 0.380 176.907 176.600 -0.121 0.000 1.025 129 K CA 1.603 57.835 56.287 -0.091 0.000 0.756 129 K CB -1.006 31.454 32.500 -0.066 0.000 1.221 129 K HN 0.746 nan 8.250 nan 0.000 0.483 130 Q N -0.899 118.752 119.800 -0.249 0.000 2.115 130 Q HA 0.283 4.623 4.340 -0.000 0.000 0.249 130 Q C 0.306 175.975 176.000 -0.551 0.000 0.830 130 Q CA 0.032 55.563 55.803 -0.453 0.000 1.104 130 Q CB 1.871 30.118 28.738 -0.817 0.000 1.207 130 Q HN 0.385 nan 8.270 nan 0.000 0.464 131 G N 0.086 108.391 108.800 -0.825 0.000 2.506 131 G HA2 0.192 4.152 3.960 -0.000 0.000 0.292 131 G HA3 0.192 4.152 3.960 -0.000 0.000 0.292 131 G C -1.949 172.379 174.900 -0.953 0.000 1.425 131 G CA -0.697 43.602 45.100 -1.334 0.000 0.788 131 G HN 0.044 nan 8.290 nan 0.000 0.490 132 E N -0.736 119.056 120.200 -0.680 0.000 2.283 132 E HA 0.410 4.760 4.350 -0.000 0.000 0.278 132 E C -0.601 175.904 176.600 -0.158 0.000 1.027 132 E CA -0.550 55.714 56.400 -0.226 0.000 0.843 132 E CB 1.326 30.990 29.700 -0.061 0.000 1.062 132 E HN 0.492 nan 8.360 nan 0.000 0.401 133 c N 7.022 125.553 118.600 -0.115 0.000 2.246 133 c HA 0.415 4.985 4.570 -0.000 0.000 0.329 133 c C -0.352 173.681 174.090 -0.094 0.000 1.221 133 c CA -0.608 55.655 56.329 -0.110 0.000 1.697 133 c CB -1.383 41.005 42.510 -0.203 0.000 2.312 133 c HN 0.597 nan 8.230 nan 0.000 0.509 134 L N 6.707 127.889 121.223 -0.068 0.000 2.272 134 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 134 L C 0.334 177.087 176.870 -0.196 0.000 1.032 134 L CA -0.228 54.531 54.840 -0.134 0.000 0.810 134 L CB 0.837 42.826 42.059 -0.117 0.000 1.205 134 L HN 0.579 nan 8.230 nan 0.000 0.422 135 E N 2.740 122.699 120.200 -0.402 0.000 2.344 135 E HA 0.191 4.541 4.350 -0.000 0.000 0.270 135 E C 0.107 176.268 176.600 -0.731 0.000 1.021 135 E CA 0.035 56.021 56.400 -0.690 0.000 0.887 135 E CB 1.396 30.263 29.700 -1.388 0.000 0.997 135 E HN 0.666 nan 8.360 nan 0.000 0.429 136 T N -1.117 113.108 114.554 -0.548 0.000 2.910 136 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 136 T C 0.594 175.090 174.700 -0.339 0.000 1.050 136 T CA -0.890 60.981 62.100 -0.381 0.000 1.011 136 T CB 0.625 69.352 68.868 -0.236 0.000 1.195 136 T HN 0.311 nan 8.240 nan 0.000 0.540 137 I N 2.075 122.520 120.570 -0.208 0.000 2.691 137 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 137 I C 1.643 177.633 176.117 -0.212 0.000 1.143 137 I CA 1.093 62.275 61.300 -0.198 0.000 1.364 137 I CB -0.521 37.272 38.000 -0.345 0.000 1.435 137 I HN 1.168 nan 8.210 nan 0.000 0.551 138 G N 3.628 112.330 108.800 -0.164 0.000 2.205 138 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.261 138 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.261 138 G C 0.196 175.055 174.900 -0.069 0.000 0.980 138 G CA 0.414 45.454 45.100 -0.101 0.000 0.632 138 G HN 0.593 nan 8.290 nan 0.000 0.533 139 N N -1.092 117.545 118.700 -0.105 0.000 3.662 139 N HA 0.667 5.407 4.740 -0.000 0.000 0.343 139 N C -1.134 174.330 175.510 -0.077 0.000 1.583 139 N CA 0.049 53.035 53.050 -0.108 0.000 0.710 139 N CB 0.786 39.152 38.487 -0.201 0.000 2.746 139 N HN 0.827 nan 8.380 nan 0.000 0.577 140 Y N -1.921 118.287 120.300 -0.153 0.000 2.604 140 Y HA 0.613 5.163 4.550 -0.000 0.000 0.331 140 Y C -1.056 174.759 175.900 -0.142 0.000 1.158 140 Y CA -0.952 57.039 58.100 -0.182 0.000 1.056 140 Y CB 0.643 39.008 38.460 -0.160 0.000 1.330 140 Y HN 0.495 nan 8.280 nan 0.000 0.457 141 T N -0.999 113.541 114.554 -0.024 0.000 2.907 141 T HA 0.763 5.112 4.350 -0.000 0.000 0.290 141 T C -1.108 173.629 174.700 0.062 0.000 1.066 141 T CA -0.814 61.249 62.100 -0.060 0.000 1.012 141 T CB 1.482 70.294 68.868 -0.094 0.000 1.184 141 T HN 0.915 nan 8.240 nan 0.000 0.522 142 c N 1.512 120.119 118.600 0.013 0.000 2.379 142 c HA 0.811 5.381 4.570 -0.000 0.000 0.323 142 c C 0.557 174.613 174.090 -0.056 0.000 1.262 142 c CA -0.693 55.624 56.329 -0.019 0.000 1.581 142 c CB 0.949 43.449 42.510 -0.016 0.000 2.221 142 c HN 0.968 nan 8.230 nan 0.000 0.497 143 S N 2.358 117.998 115.700 -0.100 0.000 2.516 143 S HA 0.336 4.806 4.470 -0.000 0.000 0.268 143 S C 0.031 174.535 174.600 -0.160 0.000 1.251 143 S CA -0.416 57.736 58.200 -0.081 0.000 1.153 143 S CB -0.417 62.749 63.200 -0.055 0.000 1.009 143 S HN 0.873 nan 8.310 nan 0.000 0.479 144 c N 4.697 123.235 118.600 -0.102 0.000 2.665 144 c HA 0.183 4.753 4.570 -0.000 0.000 0.416 144 c C 0.419 174.493 174.090 -0.027 0.000 1.305 144 c CA -0.411 55.848 56.329 -0.117 0.000 1.903 144 c CB -1.394 41.161 42.510 0.076 0.000 2.704 144 c HN 0.730 nan 8.230 nan 0.000 0.629 145 Y N 1.600 121.965 120.300 0.108 0.000 2.295 145 Y HA 0.341 4.890 4.550 -0.000 0.000 0.331 145 Y C -1.448 174.605 175.900 0.255 0.000 1.311 145 Y CA -2.326 55.853 58.100 0.130 0.000 1.430 145 Y CB -0.659 37.843 38.460 0.071 0.000 1.339 145 Y HN 0.481 nan 8.280 nan 0.000 0.552 146 P HA 0.095 nan 4.420 nan 0.000 0.264 146 P C 0.563 178.054 177.300 0.319 0.000 1.183 146 P CA 2.006 65.270 63.100 0.274 0.000 0.763 146 P CB 0.338 32.146 31.700 0.180 0.000 0.807 147 G N 0.929 109.819 108.800 0.150 0.000 2.195 147 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.246 147 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.246 147 G C -0.183 174.470 174.900 -0.411 0.000 0.984 147 G CA -0.477 44.544 45.100 -0.131 0.000 0.633 147 G HN 0.407 nan 8.290 nan 0.000 0.525 148 F N -0.114 119.957 119.950 0.200 0.000 2.576 148 F HA 0.805 5.332 4.527 -0.000 0.000 0.313 148 F C 0.129 176.085 175.800 0.260 0.000 1.078 148 F CA -1.249 56.857 58.000 0.177 0.000 0.921 148 F CB 1.627 40.674 39.000 0.078 0.000 1.232 148 F HN 0.323 nan 8.300 nan 0.000 0.459 149 Y N -0.935 119.523 120.300 0.264 0.000 2.728 149 Y HA 0.922 5.472 4.550 -0.000 0.000 0.330 149 Y C -0.197 175.851 175.900 0.247 0.000 1.234 149 Y CA -1.947 56.274 58.100 0.201 0.000 1.070 149 Y CB 1.279 39.831 38.460 0.153 0.000 1.300 149 Y HN 1.139 nan 8.280 nan 0.000 0.467 150 G N 0.145 109.176 108.800 0.386 0.000 2.570 150 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.686 150 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.686 150 G C -2.384 172.581 174.900 0.109 0.000 1.257 150 G CA -0.559 44.717 45.100 0.294 0.000 0.846 150 G HN 0.702 nan 8.290 nan 0.000 0.627 151 P HA -0.056 nan 4.420 nan 0.000 0.218 151 P C 0.743 178.031 177.300 -0.020 0.000 1.148 151 P CA 1.528 64.635 63.100 0.011 0.000 0.822 151 P CB 0.276 31.976 31.700 0.001 0.000 0.784 152 E N -1.873 118.295 120.200 -0.053 0.000 2.624 152 E HA 0.154 4.504 4.350 -0.000 0.000 0.210 152 E C 0.153 176.697 176.600 -0.092 0.000 0.997 152 E CA -0.392 55.977 56.400 -0.052 0.000 0.999 152 E CB -0.632 29.028 29.700 -0.067 0.000 1.040 152 E HN 0.157 nan 8.360 nan 0.000 0.469 153 c N 2.248 120.803 118.600 -0.076 0.000 4.356 153 c HA -0.151 4.419 4.570 -0.000 0.000 0.296 153 c C 1.925 175.957 174.090 -0.097 0.000 1.424 153 c CA 1.103 57.403 56.329 -0.049 0.000 2.000 153 c CB -2.065 40.391 42.510 -0.091 0.000 1.262 153 c HN 0.576 nan 8.230 nan 0.000 0.789 154 E N -0.730 119.316 120.200 -0.255 0.000 2.285 154 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 154 E C 0.129 176.485 176.600 -0.406 0.000 0.997 154 E CA 1.027 57.218 56.400 -0.349 0.000 0.845 154 E CB -0.044 29.359 29.700 -0.495 0.000 0.782 154 E HN 0.742 nan 8.360 nan 0.000 0.491 155 Y N 1.148 121.275 120.300 -0.289 0.000 2.316 155 Y HA 0.335 4.885 4.550 -0.000 0.000 0.331 155 Y C 0.229 175.840 175.900 -0.482 0.000 1.083 155 Y CA -1.085 56.672 58.100 -0.572 0.000 1.206 155 Y CB 1.637 39.307 38.460 -1.317 0.000 1.195 155 Y HN -0.172 nan 8.280 nan 0.000 0.497 156 V N 5.585 125.430 119.914 -0.115 0.000 2.409 156 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 156 V C -0.301 175.752 176.094 -0.068 0.000 1.020 156 V CA -1.073 61.131 62.300 -0.161 0.000 0.848 156 V CB 0.817 32.583 31.823 -0.095 0.000 0.990 156 V HN 0.676 nan 8.190 nan 0.000 0.430 157 R N 4.312 124.778 120.500 -0.056 0.000 2.538 157 R HA 0.115 4.455 4.340 -0.000 0.000 0.282 157 R C -0.445 175.834 176.300 -0.036 0.000 1.009 157 R CA 0.007 56.134 56.100 0.046 0.000 1.063 157 R CB 0.080 30.379 30.300 -0.002 0.000 0.945 157 R HN 0.721 nan 8.270 nan 0.000 0.414 158 D N 2.874 123.279 120.400 0.009 0.000 2.349 158 D HA 0.172 4.812 4.640 -0.000 0.000 0.266 158 D C 1.020 177.308 176.300 -0.019 0.000 1.293 158 D CA 1.293 55.289 54.000 -0.006 0.000 0.926 158 D CB -0.202 40.603 40.800 0.008 0.000 1.090 158 D HN 0.649 nan 8.370 nan 0.000 0.502 159 D N 0.000 120.384 120.400 -0.027 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 159 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 159 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683