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 2v8y_1_E DATA FIRST_RESID 34 DATA SEQUENCE YIKHPLQNRW ALWFFKNDKS KTWQANLRLI SKFDTVEDFW ALYNHIQLSS DATA SEQUENCE NLMPGCDYSL FKDGIEPMWE DEKNKRGGRW LITLNKQQRR SDLDRFWLET DATA SEQUENCE LLCLIGESFD DYSDDVCGAV VNVRAKGDKI AIWTTECENR EAVTHIGRVY DATA SEQUENCE KERLGLPPKI VIGYQSHADT XXXXXSTTKN RFVV 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 34 Y HA 0.000 nan 4.550 nan 0.000 0.201 34 Y C 0.000 175.896 175.900 -0.007 0.000 1.272 34 Y CA 0.000 58.108 58.100 0.014 0.000 1.940 34 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 35 I N 4.644 125.404 120.570 0.317 0.000 2.437 35 I HA 0.405 4.575 4.170 0.001 0.000 0.298 35 I C 0.070 176.201 176.117 0.023 0.000 0.984 35 I CA -1.114 60.242 61.300 0.094 0.000 1.214 35 I CB 1.507 39.489 38.000 -0.031 0.000 1.365 35 I HN 0.530 nan 8.210 nan 0.000 0.469 36 K N 4.537 124.934 120.400 -0.005 0.000 2.319 36 K HA 0.209 4.530 4.320 0.001 0.000 0.265 36 K C -0.294 176.236 176.600 -0.116 0.000 1.000 36 K CA -0.333 55.956 56.287 0.004 0.000 0.943 36 K CB 0.466 33.002 32.500 0.061 0.000 0.950 36 K HN 0.491 nan 8.250 nan 0.000 0.485 37 H N 3.019 122.158 119.070 0.115 0.000 2.519 37 H HA 0.174 4.730 4.556 0.001 0.000 0.316 37 H C -2.167 173.219 175.328 0.097 0.000 1.065 37 H CA -2.057 54.055 56.048 0.106 0.000 1.264 37 H CB 1.040 30.868 29.762 0.111 0.000 1.413 37 H HN 0.414 nan 8.280 nan 0.000 0.465 38 P HA 0.089 nan 4.420 nan 0.000 0.271 38 P C -0.001 177.383 177.300 0.141 0.000 1.218 38 P CA -0.193 62.986 63.100 0.132 0.000 0.780 38 P CB 1.405 33.158 31.700 0.089 0.000 0.901 39 L N 1.861 123.175 121.223 0.152 0.000 2.399 39 L HA 0.224 4.564 4.340 0.001 0.000 0.265 39 L C 2.196 179.139 176.870 0.121 0.000 1.089 39 L CA -0.482 54.456 54.840 0.163 0.000 0.802 39 L CB 0.783 43.000 42.059 0.264 0.000 1.180 39 L HN 0.339 nan 8.230 nan 0.000 0.454 40 Q N 1.566 121.437 119.800 0.119 0.000 2.084 40 Q HA -0.079 4.262 4.340 0.001 0.000 0.202 40 Q C -0.161 175.848 176.000 0.015 0.000 0.978 40 Q CA 1.673 57.516 55.803 0.068 0.000 0.844 40 Q CB 0.193 28.974 28.738 0.072 0.000 0.898 40 Q HN 0.681 nan 8.270 nan 0.000 0.426 41 N N -0.644 118.059 118.700 0.004 0.000 2.362 41 N HA 0.350 5.091 4.740 0.001 0.000 0.299 41 N C -1.468 173.870 175.510 -0.287 0.000 1.170 41 N CA -0.776 52.122 53.050 -0.253 0.000 0.825 41 N CB 1.430 39.548 38.487 -0.615 0.000 1.299 41 N HN 0.014 nan 8.380 nan 0.000 0.502 42 R N 0.800 121.083 120.500 -0.360 0.000 2.297 42 R HA 0.360 4.700 4.340 0.001 0.000 0.308 42 R C -1.386 174.596 176.300 -0.529 0.000 1.029 42 R CA -0.315 55.613 56.100 -0.286 0.000 0.929 42 R CB 0.571 30.771 30.300 -0.167 0.000 1.046 42 R HN 0.538 nan 8.270 nan 0.000 0.461 43 W N 2.490 123.500 121.300 -0.485 0.000 2.706 43 W HA 0.645 5.306 4.660 0.001 0.000 0.346 43 W C -0.661 175.561 176.519 -0.496 0.000 1.071 43 W CA -0.703 56.333 57.345 -0.516 0.000 1.206 43 W CB 2.034 31.059 29.460 -0.726 0.000 1.413 43 W HN 0.604 nan 8.180 nan 0.000 0.542 44 A N 2.607 125.495 122.820 0.113 0.000 2.343 44 A HA 0.761 5.082 4.320 0.001 0.000 0.316 44 A C -1.858 175.900 177.584 0.290 0.000 1.104 44 A CA -0.744 51.356 52.037 0.106 0.000 0.768 44 A CB 1.086 20.162 19.000 0.126 0.000 1.213 44 A HN 0.666 nan 8.150 nan 0.000 0.456 45 L N 1.916 123.272 121.223 0.221 0.000 2.309 45 L HA 0.829 5.170 4.340 0.001 0.000 0.282 45 L C -1.392 175.603 176.870 0.207 0.000 1.036 45 L CA -0.221 54.844 54.840 0.376 0.000 0.806 45 L CB 0.665 42.954 42.059 0.382 0.000 1.220 45 L HN 0.708 nan 8.230 nan 0.000 0.429 46 W N 4.564 126.082 121.300 0.363 0.000 2.689 46 W HA 0.560 5.221 4.660 0.001 0.000 0.340 46 W C -1.026 175.752 176.519 0.431 0.000 1.060 46 W CA -0.318 57.205 57.345 0.297 0.000 1.218 46 W CB 1.451 31.007 29.460 0.160 0.000 1.410 46 W HN 0.301 nan 8.180 nan 0.000 0.528 47 F N 3.176 123.335 119.950 0.348 0.000 2.540 47 F HA 0.582 5.109 4.527 0.001 0.000 0.317 47 F C -1.680 174.181 175.800 0.102 0.000 1.104 47 F CA -2.360 55.736 58.000 0.159 0.000 0.913 47 F CB 1.001 40.044 39.000 0.071 0.000 1.170 47 F HN 0.177 nan 8.300 nan 0.000 0.450 48 F N 6.179 125.624 119.950 -0.840 0.000 2.449 48 F HA 0.523 5.050 4.527 0.001 0.000 0.342 48 F C -0.940 174.136 175.800 -1.207 0.000 1.127 48 F CA -0.674 56.847 58.000 -0.797 0.000 0.975 48 F CB 0.911 39.580 39.000 -0.551 0.000 1.146 48 F HN 0.489 nan 8.300 nan 0.000 0.444 49 K N 4.424 124.164 120.400 -1.100 0.000 2.206 49 K HA 0.295 4.616 4.320 0.001 0.000 0.264 49 K C -0.579 175.716 176.600 -0.509 0.000 0.967 49 K CA -0.695 55.167 56.287 -0.709 0.000 0.844 49 K CB 0.848 33.141 32.500 -0.344 0.000 1.099 49 K HN 0.582 nan 8.250 nan 0.000 0.441 50 N N 2.843 121.437 118.700 -0.175 0.000 2.440 50 N HA 0.017 4.757 4.740 0.001 0.000 0.265 50 N C -1.545 173.905 175.510 -0.099 0.000 1.239 50 N CA 0.726 53.755 53.050 -0.034 0.000 0.909 50 N CB 0.408 38.919 38.487 0.041 0.000 1.066 50 N HN 0.594 nan 8.380 nan 0.000 0.474 51 D N 1.741 122.076 120.400 -0.108 0.000 2.369 51 D HA 0.106 4.747 4.640 0.001 0.000 0.212 51 D C -0.223 176.047 176.300 -0.050 0.000 1.326 51 D CA -0.368 53.581 54.000 -0.084 0.000 0.933 51 D CB 0.620 41.344 40.800 -0.126 0.000 1.516 51 D HN 0.360 nan 8.370 nan 0.000 0.557 52 K N 0.963 121.362 120.400 -0.002 0.000 2.487 52 K HA 0.020 4.341 4.320 0.001 0.000 0.192 52 K C 1.617 178.223 176.600 0.011 0.000 1.027 52 K CA 0.846 57.148 56.287 0.025 0.000 1.054 52 K CB 0.238 32.763 32.500 0.042 0.000 0.824 52 K HN 0.361 nan 8.250 nan 0.000 0.510 53 S N -0.344 115.350 115.700 -0.010 0.000 2.423 53 S HA -0.050 4.420 4.470 0.001 0.000 0.231 53 S C 0.381 174.972 174.600 -0.016 0.000 1.014 53 S CA 0.457 58.650 58.200 -0.012 0.000 0.965 53 S CB 0.010 63.198 63.200 -0.019 0.000 0.785 53 S HN 0.047 nan 8.310 nan 0.000 0.495 54 K N 1.982 122.363 120.400 -0.032 0.000 2.166 54 K HA 0.492 4.813 4.320 0.001 0.000 0.245 54 K C 0.248 176.847 176.600 -0.002 0.000 0.967 54 K CA -0.346 55.919 56.287 -0.036 0.000 0.863 54 K CB 1.276 33.723 32.500 -0.087 0.000 1.107 54 K HN 0.284 nan 8.250 nan 0.000 0.436 55 T N -2.328 112.236 114.554 0.018 0.000 2.748 55 T HA -0.026 4.324 4.350 0.001 0.000 0.304 55 T C 0.844 175.619 174.700 0.125 0.000 1.041 55 T CA -0.342 61.807 62.100 0.082 0.000 1.033 55 T CB 0.353 69.266 68.868 0.075 0.000 0.995 55 T HN 0.716 nan 8.240 nan 0.000 0.536 56 W N 1.142 122.477 121.300 0.058 0.000 2.353 56 W HA -0.109 4.551 4.660 0.001 0.000 0.319 56 W C 2.676 179.277 176.519 0.137 0.000 1.207 56 W CA 1.453 58.901 57.345 0.171 0.000 1.291 56 W CB -0.558 28.938 29.460 0.059 0.000 1.159 56 W HN 0.770 nan 8.180 nan 0.000 0.478 57 Q N 0.192 120.156 119.800 0.273 0.000 2.156 57 Q HA -0.245 4.096 4.340 0.001 0.000 0.211 57 Q C 2.213 178.148 176.000 -0.108 0.000 0.995 57 Q CA 2.955 58.788 55.803 0.050 0.000 0.877 57 Q CB -1.012 27.777 28.738 0.085 0.000 0.920 57 Q HN 0.378 nan 8.270 nan 0.000 0.416 58 A N -0.379 122.386 122.820 -0.092 0.000 2.169 58 A HA -0.013 4.308 4.320 0.001 0.000 0.212 58 A C 1.357 178.795 177.584 -0.245 0.000 1.153 58 A CA 0.575 52.538 52.037 -0.125 0.000 0.756 58 A CB -0.054 18.900 19.000 -0.077 0.000 0.813 58 A HN 0.270 nan 8.150 nan 0.000 0.471 59 N N -0.402 118.036 118.700 -0.436 0.000 2.398 59 N HA 0.059 4.800 4.740 0.001 0.000 0.188 59 N C -0.458 174.562 175.510 -0.817 0.000 1.122 59 N CA 0.187 52.751 53.050 -0.810 0.000 0.866 59 N CB 0.217 37.808 38.487 -1.495 0.000 0.970 59 N HN 0.325 nan 8.380 nan 0.000 0.462 60 L N 2.303 123.253 121.223 -0.455 0.000 2.257 60 L HA 0.324 4.665 4.340 0.001 0.000 0.290 60 L C -0.530 176.377 176.870 0.062 0.000 1.044 60 L CA -0.173 54.555 54.840 -0.187 0.000 0.810 60 L CB 0.511 42.404 42.059 -0.276 0.000 1.193 60 L HN -0.149 nan 8.230 nan 0.000 0.425 61 R N 4.501 125.098 120.500 0.162 0.000 2.686 61 R HA 0.493 4.834 4.340 0.001 0.000 0.286 61 R C -1.318 175.018 176.300 0.060 0.000 0.969 61 R CA -1.083 55.093 56.100 0.127 0.000 0.898 61 R CB 1.833 32.161 30.300 0.047 0.000 1.183 61 R HN 0.463 nan 8.270 nan 0.000 0.456 62 L N 3.868 124.877 121.223 -0.356 0.000 2.281 62 L HA 0.311 4.652 4.340 0.001 0.000 0.285 62 L C 0.849 177.516 176.870 -0.339 0.000 1.074 62 L CA 0.272 54.592 54.840 -0.866 0.000 0.817 62 L CB 0.255 41.527 42.059 -1.312 0.000 1.168 62 L HN 0.726 nan 8.230 nan 0.000 0.434 63 I N 2.156 122.614 120.570 -0.187 0.000 2.188 63 I HA 0.007 4.177 4.170 0.001 0.000 0.237 63 I C 0.827 176.918 176.117 -0.044 0.000 1.073 63 I CA 0.796 62.078 61.300 -0.030 0.000 1.359 63 I CB -0.111 37.942 38.000 0.088 0.000 1.083 63 I HN 0.709 nan 8.210 nan 0.000 0.412 64 S N -0.986 114.693 115.700 -0.034 0.000 2.578 64 S HA 0.425 4.896 4.470 0.001 0.000 0.272 64 S C -1.409 173.230 174.600 0.064 0.000 1.145 64 S CA -0.822 57.399 58.200 0.035 0.000 0.835 64 S CB 1.422 64.695 63.200 0.120 0.000 1.104 64 S HN 0.045 nan 8.310 nan 0.000 0.458 65 K N 1.319 121.762 120.400 0.071 0.000 2.267 65 K HA 0.791 5.112 4.320 0.001 0.000 0.246 65 K C -1.323 175.371 176.600 0.156 0.000 0.954 65 K CA -0.637 55.668 56.287 0.029 0.000 0.824 65 K CB 1.439 33.924 32.500 -0.026 0.000 1.167 65 K HN 0.501 nan 8.250 nan 0.000 0.431 66 F N -0.721 119.314 119.950 0.141 0.000 2.668 66 F HA 0.438 4.966 4.527 0.001 0.000 0.309 66 F C -0.877 175.026 175.800 0.171 0.000 1.117 66 F CA -1.171 56.914 58.000 0.142 0.000 0.951 66 F CB 1.321 40.413 39.000 0.153 0.000 1.323 66 F HN 0.507 nan 8.300 nan 0.000 0.451 67 D N -0.956 119.644 120.400 0.335 0.000 2.740 67 D HA 0.238 4.878 4.640 0.001 0.000 0.305 67 D C -0.508 175.948 176.300 0.260 0.000 1.583 67 D CA 0.194 54.342 54.000 0.248 0.000 0.790 67 D CB 0.107 40.968 40.800 0.101 0.000 1.187 67 D HN 0.844 nan 8.370 nan 0.000 0.447 68 T N -3.682 111.063 114.554 0.317 0.000 2.896 68 T HA 0.446 4.796 4.350 0.001 0.000 0.297 68 T C 1.048 175.883 174.700 0.225 0.000 1.108 68 T CA -0.551 61.689 62.100 0.232 0.000 1.004 68 T CB 1.603 70.577 68.868 0.176 0.000 1.159 68 T HN -0.232 nan 8.240 nan 0.000 0.499 69 V N 1.317 121.340 119.914 0.182 0.000 2.343 69 V HA -0.114 4.006 4.120 0.001 0.000 0.247 69 V C 2.599 178.790 176.094 0.161 0.000 1.051 69 V CA 2.101 64.469 62.300 0.114 0.000 1.036 69 V CB -1.041 30.866 31.823 0.141 0.000 0.654 69 V HN 0.926 nan 8.190 nan 0.000 0.451 70 E N 0.225 120.546 120.200 0.202 0.000 2.153 70 E HA -0.171 4.179 4.350 0.001 0.000 0.194 70 E C 1.912 178.578 176.600 0.110 0.000 0.988 70 E CA 1.268 57.778 56.400 0.184 0.000 0.811 70 E CB -0.303 29.458 29.700 0.101 0.000 0.746 70 E HN 0.603 nan 8.360 nan 0.000 0.466 71 D N -0.353 120.100 120.400 0.089 0.000 2.234 71 D HA -0.107 4.533 4.640 0.001 0.000 0.205 71 D C 1.639 177.834 176.300 -0.174 0.000 0.962 71 D CA 0.396 54.427 54.000 0.052 0.000 0.855 71 D CB -0.217 40.687 40.800 0.172 0.000 0.951 71 D HN 0.161 nan 8.370 nan 0.000 0.500 72 F N 0.474 120.067 119.950 -0.594 0.000 2.069 72 F HA -0.200 4.328 4.527 0.001 0.000 0.298 72 F C 2.019 177.420 175.800 -0.664 0.000 1.113 72 F CA 1.569 58.828 58.000 -1.234 0.000 1.214 72 F CB -0.707 37.493 39.000 -1.332 0.000 0.978 72 F HN -0.059 nan 8.300 nan 0.000 0.474 73 W N 0.397 121.346 121.300 -0.585 0.000 2.358 73 W HA -0.100 4.561 4.660 0.001 0.000 0.303 73 W C 2.685 178.979 176.519 -0.374 0.000 1.208 73 W CA 1.266 58.290 57.345 -0.536 0.000 1.274 73 W CB -0.836 28.497 29.460 -0.212 0.000 1.138 73 W HN 0.149 nan 8.180 nan 0.000 0.515 74 A N 0.065 122.880 122.820 -0.009 0.000 1.948 74 A HA -0.242 4.079 4.320 0.001 0.000 0.220 74 A C 1.883 179.442 177.584 -0.042 0.000 1.177 74 A CA 1.927 53.979 52.037 0.025 0.000 0.636 74 A CB -0.897 18.139 19.000 0.060 0.000 0.815 74 A HN 0.325 nan 8.150 nan 0.000 0.449 75 L N -2.260 118.802 121.223 -0.269 0.000 2.068 75 L HA -0.002 4.338 4.340 0.001 0.000 0.204 75 L C 2.294 178.732 176.870 -0.720 0.000 1.076 75 L CA 2.136 56.653 54.840 -0.538 0.000 0.753 75 L CB -0.881 40.989 42.059 -0.315 0.000 0.910 75 L HN 0.471 nan 8.230 nan 0.000 0.439 76 Y N 0.679 120.524 120.300 -0.759 0.000 2.165 76 Y HA -0.291 4.260 4.550 0.001 0.000 0.286 76 Y C 2.363 178.056 175.900 -0.345 0.000 1.155 76 Y CA 2.043 59.768 58.100 -0.626 0.000 1.164 76 Y CB -0.327 37.569 38.460 -0.939 0.000 0.978 76 Y HN 0.361 nan 8.280 nan 0.000 0.513 77 N N -0.151 118.473 118.700 -0.126 0.000 2.132 77 N HA -0.245 4.496 4.740 0.001 0.000 0.191 77 N C 1.402 176.848 175.510 -0.107 0.000 1.015 77 N CA 2.123 55.136 53.050 -0.062 0.000 0.864 77 N CB -0.623 37.879 38.487 0.026 0.000 1.006 77 N HN 0.811 nan 8.380 nan 0.000 0.430 78 H N -1.431 117.558 119.070 -0.135 0.000 2.654 78 H HA 0.302 4.859 4.556 0.001 0.000 0.264 78 H C 1.031 176.278 175.328 -0.135 0.000 0.954 78 H CA -0.487 55.491 56.048 -0.115 0.000 1.199 78 H CB -0.218 29.495 29.762 -0.080 0.000 1.446 78 H HN 0.204 nan 8.280 nan 0.000 0.516 79 I N -0.942 119.447 120.570 -0.301 0.000 2.834 79 I HA 0.238 4.409 4.170 0.001 0.000 0.305 79 I C 0.128 176.145 176.117 -0.167 0.000 1.008 79 I CA -1.232 59.953 61.300 -0.193 0.000 1.273 79 I CB 1.143 39.006 38.000 -0.227 0.000 1.432 79 I HN 0.135 nan 8.210 nan 0.000 0.557 80 Q N 2.720 122.485 119.800 -0.058 0.000 2.361 80 Q HA 0.275 4.616 4.340 0.001 0.000 0.276 80 Q C -0.887 175.142 176.000 0.048 0.000 1.022 80 Q CA -0.305 55.492 55.803 -0.011 0.000 0.898 80 Q CB 0.892 29.626 28.738 -0.008 0.000 1.246 80 Q HN 0.598 nan 8.270 nan 0.000 0.410 81 L N 2.714 123.951 121.223 0.023 0.000 2.426 81 L HA -0.003 4.337 4.340 0.001 0.000 0.271 81 L C 1.450 178.428 176.870 0.180 0.000 1.169 81 L CA -0.144 54.739 54.840 0.071 0.000 0.836 81 L CB 0.929 43.020 42.059 0.055 0.000 1.112 81 L HN 0.835 nan 8.230 nan 0.000 0.465 82 S N 0.561 116.417 115.700 0.259 0.000 2.387 82 S HA -0.189 4.281 4.470 0.001 0.000 0.230 82 S C 1.829 176.510 174.600 0.135 0.000 1.035 82 S CA 1.783 60.120 58.200 0.229 0.000 1.014 82 S CB -0.141 63.157 63.200 0.164 0.000 0.836 82 S HN 0.899 nan 8.310 nan 0.000 0.466 83 S N 1.269 117.043 115.700 0.124 0.000 2.603 83 S HA 0.105 4.575 4.470 0.001 0.000 0.229 83 S C 1.081 175.721 174.600 0.067 0.000 0.972 83 S CA 0.386 58.637 58.200 0.086 0.000 0.935 83 S CB -0.180 63.067 63.200 0.079 0.000 0.769 83 S HN 0.363 nan 8.310 nan 0.000 0.536 84 N N 0.836 119.579 118.700 0.071 0.000 2.254 84 N HA 0.338 5.079 4.740 0.001 0.000 0.190 84 N C 0.015 175.558 175.510 0.056 0.000 1.107 84 N CA 0.012 53.094 53.050 0.054 0.000 0.869 84 N CB -0.018 38.494 38.487 0.043 0.000 0.983 84 N HN 0.430 nan 8.380 nan 0.000 0.487 85 L N 1.794 123.059 121.223 0.070 0.000 2.439 85 L HA 0.221 4.562 4.340 0.001 0.000 0.269 85 L C 1.033 177.940 176.870 0.062 0.000 1.179 85 L CA -0.473 54.413 54.840 0.076 0.000 0.828 85 L CB 0.353 42.464 42.059 0.087 0.000 1.106 85 L HN 0.093 nan 8.230 nan 0.000 0.467 86 M N 1.820 121.459 119.600 0.065 0.000 2.243 86 M HA 0.368 4.849 4.480 0.001 0.000 0.341 86 M C -2.385 173.941 176.300 0.043 0.000 1.130 86 M CA -1.526 53.803 55.300 0.049 0.000 1.162 86 M CB -0.079 32.548 32.600 0.045 0.000 1.497 86 M HN 0.160 nan 8.290 nan 0.000 0.456 87 P HA 0.083 nan 4.420 nan 0.000 0.264 87 P C 0.746 178.069 177.300 0.039 0.000 1.183 87 P CA 1.448 64.569 63.100 0.035 0.000 0.763 87 P CB 0.535 32.255 31.700 0.033 0.000 0.807 88 G N 1.094 109.916 108.800 0.037 0.000 2.238 88 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 88 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 88 G C 0.204 175.145 174.900 0.069 0.000 0.996 88 G CA -0.258 44.877 45.100 0.059 0.000 0.632 88 G HN 0.649 nan 8.290 nan 0.000 0.503 89 C N 2.186 121.494 119.300 0.014 0.000 2.534 89 C HA 0.725 5.186 4.460 0.001 0.000 0.385 89 C C -0.098 174.825 174.990 -0.112 0.000 1.264 89 C CA -0.534 58.437 59.018 -0.078 0.000 2.342 89 C CB 0.910 28.611 27.740 -0.064 0.000 2.564 89 C HN 0.498 nan 8.230 nan 0.000 0.603 90 D N -0.338 119.945 120.400 -0.195 0.000 2.645 90 D HA 0.427 5.067 4.640 0.001 0.000 0.228 90 D C -1.272 174.963 176.300 -0.108 0.000 1.148 90 D CA -0.204 53.715 54.000 -0.135 0.000 0.860 90 D CB 1.221 41.960 40.800 -0.101 0.000 1.548 90 D HN 0.531 nan 8.370 nan 0.000 0.460 91 Y N -0.024 120.303 120.300 0.044 0.000 2.468 91 Y HA 0.491 5.041 4.550 0.001 0.000 0.342 91 Y C 0.120 176.145 175.900 0.208 0.000 1.021 91 Y CA -0.488 57.740 58.100 0.212 0.000 1.079 91 Y CB 2.128 40.712 38.460 0.207 0.000 1.226 91 Y HN 0.136 nan 8.280 nan 0.000 0.460 92 S N 3.258 119.340 115.700 0.637 0.000 2.547 92 S HA 0.533 5.004 4.470 0.001 0.000 0.281 92 S C -1.804 173.279 174.600 0.804 0.000 1.118 92 S CA -0.677 57.906 58.200 0.640 0.000 0.947 92 S CB 1.969 65.389 63.200 0.366 0.000 1.053 92 S HN 0.488 nan 8.310 nan 0.000 0.482 93 L N 3.171 124.817 121.223 0.705 0.000 2.319 93 L HA 0.770 5.111 4.340 0.001 0.000 0.281 93 L C -1.961 175.180 176.870 0.451 0.000 1.005 93 L CA -0.204 54.965 54.840 0.550 0.000 0.828 93 L CB 0.435 42.632 42.059 0.230 0.000 1.227 93 L HN 0.624 nan 8.230 nan 0.000 0.415 94 F N 3.056 123.314 119.950 0.514 0.000 2.565 94 F HA 0.503 5.031 4.527 0.001 0.000 0.313 94 F C 0.110 176.103 175.800 0.321 0.000 1.091 94 F CA -0.870 57.376 58.000 0.409 0.000 0.915 94 F CB 1.916 41.026 39.000 0.183 0.000 1.208 94 F HN 0.303 nan 8.300 nan 0.000 0.453 95 K N 1.329 121.755 120.400 0.043 0.000 2.524 95 K HA -0.040 4.281 4.320 0.001 0.000 0.279 95 K C -0.504 176.046 176.600 -0.082 0.000 0.993 95 K CA 0.067 56.093 56.287 -0.434 0.000 1.030 95 K CB 0.198 32.398 32.500 -0.501 0.000 0.891 95 K HN 0.515 nan 8.250 nan 0.000 0.488 96 D N 1.106 121.408 120.400 -0.164 0.000 2.586 96 D HA -0.051 4.589 4.640 0.001 0.000 0.234 96 D C 1.122 177.433 176.300 0.017 0.000 1.132 96 D CA 2.097 56.078 54.000 -0.032 0.000 0.860 96 D CB 0.216 40.958 40.800 -0.097 0.000 1.159 96 D HN 0.683 nan 8.370 nan 0.000 0.490 97 G N 2.964 111.821 108.800 0.095 0.000 2.213 97 G HA2 -0.217 3.744 3.960 0.001 0.000 0.236 97 G HA3 -0.217 3.744 3.960 0.001 0.000 0.236 97 G C 0.470 175.434 174.900 0.106 0.000 0.991 97 G CA 0.149 45.301 45.100 0.087 0.000 0.629 97 G HN 0.564 nan 8.290 nan 0.000 0.517 98 I N 1.659 122.317 120.570 0.147 0.000 2.339 98 I HA 0.395 4.566 4.170 0.001 0.000 0.290 98 I C 0.198 176.336 176.117 0.034 0.000 0.994 98 I CA -0.695 60.691 61.300 0.143 0.000 1.191 98 I CB 1.472 39.637 38.000 0.276 0.000 1.343 98 I HN 0.079 nan 8.210 nan 0.000 0.458 99 E N 7.592 127.699 120.200 -0.155 0.000 2.313 99 E HA 0.201 4.552 4.350 0.001 0.000 0.272 99 E C -2.025 174.043 176.600 -0.887 0.000 1.038 99 E CA -1.690 54.389 56.400 -0.535 0.000 0.863 99 E CB 0.884 30.335 29.700 -0.414 0.000 1.060 99 E HN 0.359 nan 8.360 nan 0.000 0.402 100 P HA -0.014 nan 4.420 nan 0.000 0.225 100 P C -0.878 175.938 177.300 -0.807 0.000 1.768 100 P CA 0.511 62.555 63.100 -1.760 0.000 0.943 100 P CB -0.546 30.249 31.700 -1.509 0.000 1.936 101 M N -1.664 117.696 119.600 -0.400 0.000 2.484 101 M HA 0.397 4.878 4.480 0.001 0.000 0.289 101 M C 0.724 177.091 176.300 0.113 0.000 1.206 101 M CA -1.156 54.113 55.300 -0.052 0.000 0.892 101 M CB 1.406 33.924 32.600 -0.136 0.000 1.712 101 M HN -0.094 nan 8.290 nan 0.000 0.462 102 W N 1.952 123.246 121.300 -0.009 0.000 2.308 102 W HA -0.135 4.526 4.660 0.001 0.000 0.301 102 W C 0.777 177.230 176.519 -0.109 0.000 1.220 102 W CA 2.323 59.492 57.345 -0.294 0.000 1.240 102 W CB -1.211 27.963 29.460 -0.477 0.000 1.142 102 W HN 0.819 nan 8.180 nan 0.000 0.521 103 E N 0.678 120.884 120.200 0.009 0.000 2.347 103 E HA -0.132 4.219 4.350 0.001 0.000 0.196 103 E C 0.861 177.504 176.600 0.071 0.000 1.008 103 E CA 1.070 57.529 56.400 0.097 0.000 0.852 103 E CB -0.525 29.134 29.700 -0.067 0.000 0.783 103 E HN 0.279 nan 8.360 nan 0.000 0.505 104 D N 0.795 121.223 120.400 0.047 0.000 2.472 104 D HA -0.112 4.528 4.640 0.001 0.000 0.237 104 D C 1.096 177.455 176.300 0.099 0.000 1.141 104 D CA 0.137 54.170 54.000 0.054 0.000 0.875 104 D CB 0.890 41.714 40.800 0.041 0.000 1.192 104 D HN -0.036 nan 8.370 nan 0.000 0.450 105 E N 2.937 123.186 120.200 0.081 0.000 2.147 105 E HA -0.231 4.119 4.350 0.001 0.000 0.199 105 E C 1.171 177.836 176.600 0.109 0.000 1.005 105 E CA 1.672 58.123 56.400 0.084 0.000 0.810 105 E CB 0.174 29.913 29.700 0.065 0.000 0.736 105 E HN 0.275 nan 8.360 nan 0.000 0.460 106 K N -0.049 120.429 120.400 0.130 0.000 2.365 106 K HA 0.081 4.402 4.320 0.001 0.000 0.197 106 K C 1.118 177.854 176.600 0.227 0.000 1.042 106 K CA 0.446 56.829 56.287 0.160 0.000 0.987 106 K CB 0.077 32.675 32.500 0.163 0.000 0.779 106 K HN 0.186 nan 8.250 nan 0.000 0.484 107 N N 0.758 119.612 118.700 0.256 0.000 2.415 107 N HA -0.056 4.684 4.740 0.001 0.000 0.174 107 N C 1.498 177.181 175.510 0.287 0.000 1.048 107 N CA 0.458 53.713 53.050 0.341 0.000 0.895 107 N CB 0.158 38.883 38.487 0.397 0.000 1.036 107 N HN 0.330 nan 8.380 nan 0.000 0.449 108 K N 1.269 121.791 120.400 0.203 0.000 2.152 108 K HA -0.044 4.276 4.320 0.001 0.000 0.206 108 K C 1.129 177.799 176.600 0.116 0.000 1.048 108 K CA 1.119 57.506 56.287 0.166 0.000 0.933 108 K CB -0.084 32.496 32.500 0.133 0.000 0.721 108 K HN 0.019 nan 8.250 nan 0.000 0.447 109 R N 0.923 121.488 120.500 0.110 0.000 2.388 109 R HA 0.163 4.503 4.340 0.001 0.000 0.247 109 R C 0.769 177.105 176.300 0.061 0.000 0.931 109 R CA -0.005 56.134 56.100 0.065 0.000 1.082 109 R CB 0.992 31.327 30.300 0.058 0.000 1.135 109 R HN 0.329 nan 8.270 nan 0.000 0.525 110 G N -0.879 107.977 108.800 0.092 0.000 2.990 110 G HA2 0.691 4.651 3.960 0.001 0.000 0.208 110 G HA3 0.691 4.651 3.960 0.001 0.000 0.208 110 G C -0.375 174.338 174.900 -0.313 0.000 1.334 110 G CA -0.167 44.955 45.100 0.037 0.000 1.024 110 G HN 0.230 nan 8.290 nan 0.000 0.574 111 G N -1.340 107.097 108.800 -0.606 0.000 2.561 111 G HA2 0.602 4.562 3.960 0.001 0.000 0.310 111 G HA3 0.602 4.562 3.960 0.001 0.000 0.310 111 G C -1.510 172.641 174.900 -1.248 0.000 1.292 111 G CA -0.565 43.681 45.100 -1.423 0.000 0.811 111 G HN 0.880 nan 8.290 nan 0.000 0.482 112 R N -1.022 118.626 120.500 -1.421 0.000 2.651 112 R HA 0.422 4.763 4.340 0.001 0.000 0.278 112 R C -1.974 173.977 176.300 -0.581 0.000 1.010 112 R CA -0.967 54.731 56.100 -0.669 0.000 0.896 112 R CB 1.423 31.467 30.300 -0.427 0.000 1.211 112 R HN 0.516 nan 8.270 nan 0.000 0.456 113 W N 3.715 125.046 121.300 0.052 0.000 2.335 113 W HA 0.383 5.043 4.660 0.001 0.000 0.306 113 W C 0.004 176.637 176.519 0.190 0.000 1.216 113 W CA -0.600 56.858 57.345 0.188 0.000 1.237 113 W CB 1.168 30.782 29.460 0.257 0.000 1.243 113 W HN 0.180 nan 8.180 nan 0.000 0.493 114 L N 7.346 128.800 121.223 0.386 0.000 2.341 114 L HA 0.648 4.989 4.340 0.001 0.000 0.278 114 L C -0.530 176.515 176.870 0.292 0.000 1.005 114 L CA -1.005 54.013 54.840 0.297 0.000 0.818 114 L CB 1.322 43.475 42.059 0.156 0.000 1.259 114 L HN 0.545 nan 8.230 nan 0.000 0.418 115 I N 0.977 121.715 120.570 0.279 0.000 2.569 115 I HA 0.602 4.773 4.170 0.001 0.000 0.296 115 I C -0.744 175.492 176.117 0.199 0.000 1.028 115 I CA -0.383 61.045 61.300 0.213 0.000 1.082 115 I CB 2.400 40.501 38.000 0.169 0.000 1.264 115 I HN 0.431 nan 8.210 nan 0.000 0.429 116 T N 6.305 120.957 114.554 0.163 0.000 2.807 116 T HA 0.657 5.007 4.350 0.001 0.000 0.279 116 T C -0.388 174.401 174.700 0.149 0.000 0.993 116 T CA -0.449 61.739 62.100 0.146 0.000 0.970 116 T CB 1.615 70.549 68.868 0.110 0.000 0.950 116 T HN 0.355 nan 8.240 nan 0.000 0.441 117 L N 3.266 124.579 121.223 0.150 0.000 2.322 117 L HA 0.413 4.754 4.340 0.001 0.000 0.279 117 L C 0.822 177.745 176.870 0.088 0.000 1.036 117 L CA -0.733 54.188 54.840 0.134 0.000 0.807 117 L CB 0.636 42.782 42.059 0.145 0.000 1.226 117 L HN 0.519 nan 8.230 nan 0.000 0.433 118 N N 2.068 120.810 118.700 0.070 0.000 2.441 118 N HA 0.036 4.776 4.740 0.001 0.000 0.251 118 N C -0.295 175.238 175.510 0.039 0.000 1.242 118 N CA -0.113 52.966 53.050 0.048 0.000 0.898 118 N CB 0.660 39.170 38.487 0.038 0.000 1.100 118 N HN 0.354 nan 8.380 nan 0.000 0.443 119 K N 2.303 122.724 120.400 0.035 0.000 2.295 119 K HA 0.149 4.469 4.320 0.001 0.000 0.270 119 K C 0.139 176.751 176.600 0.020 0.000 1.011 119 K CA 0.066 56.370 56.287 0.029 0.000 0.953 119 K CB 0.742 33.259 32.500 0.029 0.000 0.956 119 K HN 0.500 nan 8.250 nan 0.000 0.477 120 Q N 1.451 121.260 119.800 0.014 0.000 2.394 120 Q HA 0.170 4.511 4.340 0.001 0.000 0.273 120 Q C 0.246 176.251 176.000 0.008 0.000 1.089 120 Q CA -0.598 55.209 55.803 0.007 0.000 0.812 120 Q CB 2.127 30.861 28.738 -0.006 0.000 1.353 120 Q HN 0.347 nan 8.270 nan 0.000 0.438 121 Q N 0.568 120.372 119.800 0.007 0.000 2.063 121 Q HA 0.083 4.424 4.340 0.001 0.000 0.194 121 Q C 1.162 177.165 176.000 0.006 0.000 0.974 121 Q CA 1.304 57.112 55.803 0.008 0.000 0.827 121 Q CB 0.445 29.188 28.738 0.008 0.000 0.902 121 Q HN 0.376 nan 8.270 nan 0.000 0.462 122 R N -0.162 120.340 120.500 0.003 0.000 2.334 122 R HA 0.273 4.614 4.340 0.001 0.000 0.212 122 R C 0.042 176.341 176.300 -0.002 0.000 0.897 122 R CA 0.082 56.184 56.100 0.002 0.000 1.056 122 R CB 0.747 31.048 30.300 0.002 0.000 1.046 122 R HN 0.043 nan 8.270 nan 0.000 0.513 123 R N 0.089 120.585 120.500 -0.007 0.000 2.778 123 R HA 0.358 4.698 4.340 0.001 0.000 0.277 123 R C -0.259 176.030 176.300 -0.018 0.000 0.977 123 R CA -0.524 55.566 56.100 -0.017 0.000 0.950 123 R CB 1.978 32.258 30.300 -0.032 0.000 1.165 123 R HN -0.189 nan 8.270 nan 0.000 0.474 124 S N 1.074 116.761 115.700 -0.021 0.000 2.384 124 S HA 0.069 4.539 4.470 0.001 0.000 0.227 124 S C 0.009 174.585 174.600 -0.039 0.000 1.257 124 S CA -0.342 57.853 58.200 -0.009 0.000 1.249 124 S CB 0.076 63.289 63.200 0.022 0.000 1.018 124 S HN 0.468 nan 8.310 nan 0.000 0.478 125 D N 1.295 121.623 120.400 -0.121 0.000 2.350 125 D HA -0.068 4.573 4.640 0.001 0.000 0.216 125 D C 1.820 177.955 176.300 -0.274 0.000 0.968 125 D CA 0.274 54.096 54.000 -0.296 0.000 0.894 125 D CB 0.137 40.628 40.800 -0.515 0.000 0.909 125 D HN 0.348 nan 8.370 nan 0.000 0.520 126 L N 1.603 122.787 121.223 -0.064 0.000 1.970 126 L HA -0.196 4.145 4.340 0.001 0.000 0.212 126 L C 1.486 178.492 176.870 0.226 0.000 1.071 126 L CA 1.937 56.834 54.840 0.095 0.000 0.751 126 L CB -0.524 41.599 42.059 0.105 0.000 0.889 126 L HN -0.159 nan 8.230 nan 0.000 0.432 127 D N -0.923 119.599 120.400 0.204 0.000 2.144 127 D HA -0.207 4.433 4.640 0.001 0.000 0.199 127 D C 2.290 178.783 176.300 0.322 0.000 0.984 127 D CA 1.200 55.384 54.000 0.307 0.000 0.834 127 D CB -0.162 40.780 40.800 0.237 0.000 0.955 127 D HN 0.345 nan 8.370 nan 0.000 0.465 128 R N -0.166 120.458 120.500 0.207 0.000 2.073 128 R HA -0.081 4.260 4.340 0.001 0.000 0.234 128 R C 2.459 178.990 176.300 0.384 0.000 1.134 128 R CA 1.090 57.317 56.100 0.211 0.000 0.952 128 R CB -0.360 29.987 30.300 0.077 0.000 0.850 128 R HN 0.188 nan 8.270 nan 0.000 0.433 129 F N -0.984 119.080 119.950 0.189 0.000 2.186 129 F HA -0.247 4.281 4.527 0.001 0.000 0.299 129 F C 2.360 178.343 175.800 0.304 0.000 1.090 129 F CA 0.183 58.303 58.000 0.200 0.000 1.307 129 F CB -0.267 38.846 39.000 0.189 0.000 1.019 129 F HN 0.338 nan 8.300 nan 0.000 0.489 130 W N 1.042 122.552 121.300 0.349 0.000 2.379 130 W HA -0.245 4.415 4.660 0.001 0.000 0.307 130 W C 2.162 178.796 176.519 0.193 0.000 1.200 130 W CA 0.809 58.318 57.345 0.272 0.000 1.297 130 W CB -0.331 29.297 29.460 0.279 0.000 1.140 130 W HN 0.036 nan 8.180 nan 0.000 0.507 131 L N 1.935 123.225 121.223 0.111 0.000 2.017 131 L HA -0.215 4.126 4.340 0.001 0.000 0.208 131 L C 2.382 179.145 176.870 -0.179 0.000 1.073 131 L CA 2.677 57.428 54.840 -0.149 0.000 0.745 131 L CB -1.432 40.608 42.059 -0.031 0.000 0.894 131 L HN -0.077 nan 8.230 nan 0.000 0.432 132 E N -0.640 119.560 120.200 -0.000 0.000 2.086 132 E HA -0.225 4.126 4.350 0.001 0.000 0.200 132 E C 2.039 178.602 176.600 -0.062 0.000 1.012 132 E CA 2.253 58.648 56.400 -0.008 0.000 0.812 132 E CB -0.582 29.175 29.700 0.095 0.000 0.743 132 E HN 0.581 nan 8.360 nan 0.000 0.453 133 T N 0.735 115.289 114.554 0.001 0.000 2.720 133 T HA -0.127 4.223 4.350 0.001 0.000 0.268 133 T C 1.894 176.382 174.700 -0.353 0.000 1.037 133 T CA 1.401 63.484 62.100 -0.028 0.000 1.144 133 T CB -0.272 68.662 68.868 0.110 0.000 0.864 133 T HN 0.133 nan 8.240 nan 0.000 0.444 134 L N 0.309 121.172 121.223 -0.600 0.000 2.093 134 L HA -0.005 4.336 4.340 0.001 0.000 0.208 134 L C 2.446 178.833 176.870 -0.805 0.000 1.085 134 L CA 1.006 55.365 54.840 -0.801 0.000 0.755 134 L CB -0.575 40.952 42.059 -0.887 0.000 0.904 134 L HN 0.258 nan 8.230 nan 0.000 0.435 135 L N -1.377 119.462 121.223 -0.640 0.000 2.141 135 L HA -0.212 4.129 4.340 0.001 0.000 0.209 135 L C 2.662 179.265 176.870 -0.445 0.000 1.094 135 L CA 0.766 55.268 54.840 -0.563 0.000 0.763 135 L CB -0.630 41.208 42.059 -0.369 0.000 0.908 135 L HN 0.390 nan 8.230 nan 0.000 0.437 136 C N -0.148 118.928 119.300 -0.373 0.000 2.422 136 C HA -0.119 4.342 4.460 0.001 0.000 0.279 136 C C 2.713 177.480 174.990 -0.371 0.000 1.305 136 C CA 0.511 59.291 59.018 -0.397 0.000 1.757 136 C CB -0.691 26.895 27.740 -0.255 0.000 1.962 136 C HN 0.417 nan 8.230 nan 0.000 0.499 137 L N 1.032 122.021 121.223 -0.390 0.000 2.034 137 L HA -0.032 4.308 4.340 0.001 0.000 0.203 137 L C 2.497 179.094 176.870 -0.456 0.000 1.074 137 L CA 1.696 56.288 54.840 -0.415 0.000 0.748 137 L CB -0.870 40.670 42.059 -0.865 0.000 0.905 137 L HN 0.393 nan 8.230 nan 0.000 0.439 138 I N -2.010 118.119 120.570 -0.735 0.000 2.493 138 I HA -0.024 4.146 4.170 0.001 0.000 0.254 138 I C 2.066 178.060 176.117 -0.205 0.000 1.160 138 I CA 1.571 62.547 61.300 -0.539 0.000 1.445 138 I CB -0.746 36.795 38.000 -0.765 0.000 1.086 138 I HN 0.109 nan 8.210 nan 0.000 0.433 139 G N 0.049 108.688 108.800 -0.268 0.000 2.880 139 G HA2 0.049 4.009 3.960 0.001 0.000 0.209 139 G HA3 0.049 4.009 3.960 0.001 0.000 0.209 139 G C 0.344 175.167 174.900 -0.129 0.000 1.157 139 G CA -0.046 44.944 45.100 -0.185 0.000 0.779 139 G HN 0.479 nan 8.290 nan 0.000 0.539 140 E N 0.028 120.168 120.200 -0.101 0.000 2.246 140 E HA -0.156 4.194 4.350 0.001 0.000 0.211 140 E C 0.934 177.441 176.600 -0.156 0.000 1.278 140 E CA 0.753 57.131 56.400 -0.036 0.000 0.694 140 E CB -2.008 27.712 29.700 0.034 0.000 1.166 140 E HN 0.402 nan 8.360 nan 0.000 0.370 141 S N -1.218 114.224 115.700 -0.430 0.000 2.562 141 S HA 0.069 4.539 4.470 0.001 0.000 0.221 141 S C 0.967 175.243 174.600 -0.540 0.000 0.975 141 S CA 0.135 57.996 58.200 -0.565 0.000 0.918 141 S CB -0.051 62.697 63.200 -0.754 0.000 0.772 141 S HN 0.346 nan 8.310 nan 0.000 0.531 142 F N 1.866 121.877 119.950 0.101 0.000 2.668 142 F HA 0.232 4.759 4.527 0.001 0.000 0.297 142 F C 0.773 176.710 175.800 0.229 0.000 1.124 142 F CA -0.695 57.445 58.000 0.233 0.000 1.353 142 F CB -0.272 38.865 39.000 0.229 0.000 0.992 142 F HN -0.050 nan 8.300 nan 0.000 0.524 143 D N 0.564 121.071 120.400 0.180 0.000 3.321 143 D HA -0.299 4.341 4.640 0.001 0.000 0.178 143 D C 0.822 177.110 176.300 -0.020 0.000 1.208 143 D CA 1.692 55.717 54.000 0.042 0.000 1.074 143 D CB -0.638 40.162 40.800 -0.000 0.000 0.560 143 D HN 0.122 nan 8.370 nan 0.000 0.618 144 D N -0.408 119.880 120.400 -0.187 0.000 2.158 144 D HA -0.150 4.490 4.640 0.001 0.000 0.197 144 D C 1.935 178.142 176.300 -0.155 0.000 0.995 144 D CA 1.381 55.239 54.000 -0.237 0.000 0.846 144 D CB -0.483 40.056 40.800 -0.435 0.000 0.941 144 D HN 0.498 nan 8.370 nan 0.000 0.456 145 Y N 0.498 120.800 120.300 0.003 0.000 2.571 145 Y HA -0.049 4.501 4.550 0.001 0.000 0.294 145 Y C 2.523 178.509 175.900 0.143 0.000 1.141 145 Y CA 0.103 58.228 58.100 0.042 0.000 1.308 145 Y CB 0.045 38.506 38.460 0.002 0.000 1.002 145 Y HN -0.145 nan 8.280 nan 0.000 0.551 146 S N 0.215 116.119 115.700 0.340 0.000 2.407 146 S HA -0.224 4.246 4.470 0.001 0.000 0.235 146 S C 1.361 176.098 174.600 0.227 0.000 1.036 146 S CA 1.621 60.025 58.200 0.340 0.000 1.013 146 S CB -0.310 63.043 63.200 0.255 0.000 0.820 146 S HN 0.517 nan 8.310 nan 0.000 0.476 147 D N 0.923 121.416 120.400 0.155 0.000 2.218 147 D HA -0.062 4.578 4.640 0.001 0.000 0.204 147 D C 1.313 177.683 176.300 0.116 0.000 0.976 147 D CA 0.864 54.927 54.000 0.106 0.000 0.853 147 D CB -0.424 40.418 40.800 0.070 0.000 0.939 147 D HN 0.363 nan 8.370 nan 0.000 0.481 148 D N -0.521 119.967 120.400 0.147 0.000 2.317 148 D HA -0.023 4.617 4.640 0.001 0.000 0.211 148 D C 0.118 176.497 176.300 0.132 0.000 0.966 148 D CA 0.155 54.230 54.000 0.125 0.000 0.876 148 D CB 0.460 41.320 40.800 0.101 0.000 0.927 148 D HN -0.026 nan 8.370 nan 0.000 0.519 149 V N 0.991 120.995 119.914 0.150 0.000 2.529 149 V HA -0.067 4.054 4.120 0.001 0.000 0.292 149 V C 1.222 177.415 176.094 0.164 0.000 1.028 149 V CA -0.172 62.227 62.300 0.166 0.000 1.074 149 V CB 1.202 33.166 31.823 0.234 0.000 0.958 149 V HN 0.346 nan 8.190 nan 0.000 0.481 150 C N 3.424 122.830 119.300 0.177 0.000 2.518 150 C HA 0.582 5.043 4.460 0.001 0.000 0.283 150 C C 1.333 176.228 174.990 -0.159 0.000 1.351 150 C CA 0.513 59.626 59.018 0.158 0.000 1.745 150 C CB -0.780 27.204 27.740 0.408 0.000 2.107 150 C HN 1.123 nan 8.230 nan 0.000 0.502 151 G N -0.804 107.746 108.800 -0.417 0.000 2.335 151 G HA2 0.575 4.535 3.960 0.001 0.000 0.291 151 G HA3 0.575 4.535 3.960 0.001 0.000 0.291 151 G C -2.215 172.324 174.900 -0.601 0.000 1.261 151 G CA 0.286 44.832 45.100 -0.922 0.000 0.871 151 G HN 0.719 nan 8.290 nan 0.000 0.491 152 A N -1.368 121.157 122.820 -0.492 0.000 2.549 152 A HA 0.884 5.204 4.320 0.001 0.000 0.297 152 A C -1.306 176.482 177.584 0.341 0.000 1.061 152 A CA -0.495 51.569 52.037 0.044 0.000 0.690 152 A CB 2.009 21.090 19.000 0.135 0.000 1.287 152 A HN 1.765 nan 8.150 nan 0.000 0.402 153 V N 0.899 121.042 119.914 0.382 0.000 2.760 153 V HA 0.692 4.812 4.120 0.001 0.000 0.309 153 V C -0.715 175.439 176.094 0.101 0.000 1.077 153 V CA -0.699 61.749 62.300 0.245 0.000 0.910 153 V CB 1.664 33.594 31.823 0.179 0.000 1.008 153 V HN 1.090 nan 8.190 nan 0.000 0.424 154 V N 4.353 124.087 119.914 -0.301 0.000 2.448 154 V HA 0.594 4.714 4.120 0.001 0.000 0.295 154 V C -0.530 175.475 176.094 -0.148 0.000 1.025 154 V CA -0.367 61.736 62.300 -0.329 0.000 0.859 154 V CB 1.844 33.142 31.823 -0.875 0.000 0.988 154 V HN 1.026 nan 8.190 nan 0.000 0.431 155 N N 4.602 123.286 118.700 -0.026 0.000 2.424 155 N HA 0.540 5.281 4.740 0.001 0.000 0.271 155 N C -0.826 174.683 175.510 -0.002 0.000 0.985 155 N CA -0.471 52.573 53.050 -0.010 0.000 0.921 155 N CB 2.204 40.713 38.487 0.038 0.000 1.149 155 N HN 0.629 nan 8.380 nan 0.000 0.492 156 V N 2.723 122.629 119.914 -0.013 0.000 2.407 156 V HA 0.607 4.728 4.120 0.001 0.000 0.278 156 V C -0.619 175.487 176.094 0.020 0.000 1.037 156 V CA -0.118 62.190 62.300 0.013 0.000 0.900 156 V CB 0.415 32.251 31.823 0.020 0.000 0.983 156 V HN 0.623 nan 8.190 nan 0.000 0.459 157 R N 4.132 124.650 120.500 0.031 0.000 2.799 157 R HA 0.674 5.015 4.340 0.001 0.000 0.270 157 R C 0.670 176.990 176.300 0.034 0.000 1.010 157 R CA -0.155 55.965 56.100 0.032 0.000 0.916 157 R CB 1.682 32.002 30.300 0.034 0.000 1.228 157 R HN 0.735 nan 8.270 nan 0.000 0.469 158 A N 1.155 123.994 122.820 0.032 0.000 2.016 158 A HA -0.115 4.205 4.320 0.001 0.000 0.217 158 A C 1.535 179.138 177.584 0.030 0.000 1.162 158 A CA 1.208 53.263 52.037 0.030 0.000 0.662 158 A CB -0.123 18.893 19.000 0.028 0.000 0.812 158 A HN 0.549 nan 8.150 nan 0.000 0.450 159 K N -0.673 119.746 120.400 0.032 0.000 2.379 159 K HA 0.286 4.606 4.320 0.001 0.000 0.194 159 K C 0.642 177.265 176.600 0.037 0.000 1.031 159 K CA 1.138 57.444 56.287 0.031 0.000 1.037 159 K CB -0.060 32.457 32.500 0.029 0.000 0.824 159 K HN 0.475 nan 8.250 nan 0.000 0.516 160 G N 0.105 108.931 108.800 0.043 0.000 2.430 160 G HA2 0.323 4.284 3.960 0.001 0.000 0.300 160 G HA3 0.323 4.284 3.960 0.001 0.000 0.300 160 G C -2.155 172.780 174.900 0.059 0.000 1.330 160 G CA -0.698 44.434 45.100 0.053 0.000 0.813 160 G HN 0.051 nan 8.290 nan 0.000 0.487 161 D N 0.072 120.517 120.400 0.075 0.000 2.732 161 D HA 0.542 5.182 4.640 0.001 0.000 0.229 161 D C -0.740 175.627 176.300 0.112 0.000 1.152 161 D CA -0.307 53.741 54.000 0.081 0.000 0.854 161 D CB 2.526 43.376 40.800 0.082 0.000 1.590 161 D HN 0.404 nan 8.370 nan 0.000 0.468 162 K N 0.976 121.446 120.400 0.117 0.000 2.371 162 K HA 0.683 5.003 4.320 0.001 0.000 0.251 162 K C -0.563 176.155 176.600 0.196 0.000 0.934 162 K CA -0.699 55.684 56.287 0.160 0.000 0.798 162 K CB 2.509 35.098 32.500 0.148 0.000 1.204 162 K HN 0.290 nan 8.250 nan 0.000 0.427 163 I N 1.417 122.152 120.570 0.277 0.000 2.569 163 I HA 0.623 4.793 4.170 0.001 0.000 0.296 163 I C -0.799 175.567 176.117 0.416 0.000 1.028 163 I CA -0.971 60.549 61.300 0.368 0.000 1.082 163 I CB 2.092 40.382 38.000 0.483 0.000 1.264 163 I HN 0.702 nan 8.210 nan 0.000 0.429 164 A N 6.581 129.676 122.820 0.459 0.000 2.486 164 A HA 0.792 5.113 4.320 0.001 0.000 0.300 164 A C -1.079 176.787 177.584 0.470 0.000 1.048 164 A CA -0.455 51.875 52.037 0.488 0.000 0.696 164 A CB 1.432 20.756 19.000 0.540 0.000 1.278 164 A HN 0.650 nan 8.150 nan 0.000 0.405 165 I N 1.887 122.675 120.570 0.364 0.000 2.321 165 I HA 0.282 4.452 4.170 0.001 0.000 0.291 165 I C -0.949 175.446 176.117 0.462 0.000 0.998 165 I CA -0.342 61.110 61.300 0.254 0.000 1.227 165 I CB 1.107 39.034 38.000 -0.122 0.000 1.368 165 I HN 0.644 nan 8.210 nan 0.000 0.466 166 W N 5.315 126.682 121.300 0.112 0.000 2.365 166 W HA 0.461 5.121 4.660 0.001 0.000 0.316 166 W C 0.584 177.192 176.519 0.149 0.000 1.164 166 W CA -0.695 56.761 57.345 0.186 0.000 1.204 166 W CB 1.234 30.907 29.460 0.357 0.000 1.213 166 W HN 0.378 nan 8.180 nan 0.000 0.539 167 T N -1.576 113.185 114.554 0.345 0.000 2.916 167 T HA 0.308 4.659 4.350 0.001 0.000 0.292 167 T C 0.446 175.288 174.700 0.236 0.000 1.055 167 T CA -0.494 61.760 62.100 0.256 0.000 1.009 167 T CB 2.045 71.035 68.868 0.203 0.000 1.118 167 T HN 0.309 nan 8.240 nan 0.000 0.497 168 T N -0.223 114.444 114.554 0.187 0.000 3.014 168 T HA 0.141 4.492 4.350 0.001 0.000 0.263 168 T C 0.131 174.910 174.700 0.131 0.000 1.078 168 T CA 0.891 63.096 62.100 0.176 0.000 1.135 168 T CB -0.313 68.645 68.868 0.151 0.000 0.895 168 T HN 0.714 nan 8.240 nan 0.000 0.480 169 E N 0.208 120.468 120.200 0.099 0.000 2.343 169 E HA 0.266 4.617 4.350 0.001 0.000 0.260 169 E C 0.811 177.449 176.600 0.063 0.000 0.908 169 E CA -0.532 55.910 56.400 0.070 0.000 0.814 169 E CB 0.037 29.766 29.700 0.049 0.000 1.302 169 E HN 0.250 nan 8.360 nan 0.000 0.408 170 C N 3.572 122.931 119.300 0.098 0.000 2.449 170 C HA 0.114 4.575 4.460 0.001 0.000 0.283 170 C C 1.129 176.210 174.990 0.152 0.000 1.453 170 C CA 0.184 59.307 59.018 0.175 0.000 1.779 170 C CB -0.274 27.575 27.740 0.182 0.000 1.779 170 C HN 0.662 nan 8.230 nan 0.000 0.546 171 E N 0.748 120.996 120.200 0.080 0.000 2.474 171 E HA 0.045 4.395 4.350 0.001 0.000 0.194 171 E C -0.292 176.334 176.600 0.044 0.000 1.041 171 E CA 0.047 56.492 56.400 0.074 0.000 0.874 171 E CB -0.358 29.364 29.700 0.036 0.000 0.914 171 E HN 0.639 nan 8.360 nan 0.000 0.498 172 N N 2.177 120.869 118.700 -0.013 0.000 3.050 172 N HA 0.082 4.822 4.740 0.001 0.000 0.289 172 N C 0.850 176.235 175.510 -0.210 0.000 1.209 172 N CA 0.054 53.054 53.050 -0.082 0.000 1.154 172 N CB 0.162 38.601 38.487 -0.081 0.000 1.444 172 N HN 0.104 nan 8.380 nan 0.000 0.529 173 R N 0.402 120.824 120.500 -0.129 0.000 2.096 173 R HA -0.226 4.115 4.340 0.001 0.000 0.240 173 R C 1.603 177.645 176.300 -0.430 0.000 1.139 173 R CA 1.459 57.416 56.100 -0.238 0.000 0.952 173 R CB 0.071 30.418 30.300 0.077 0.000 0.854 173 R HN 0.386 nan 8.270 nan 0.000 0.436 174 E N 0.564 120.584 120.200 -0.299 0.000 2.031 174 E HA -0.174 4.176 4.350 0.001 0.000 0.193 174 E C 1.801 177.996 176.600 -0.674 0.000 0.994 174 E CA 1.827 58.012 56.400 -0.357 0.000 0.800 174 E CB -0.255 29.308 29.700 -0.229 0.000 0.752 174 E HN 0.324 nan 8.360 nan 0.000 0.447 175 A N 0.234 122.533 122.820 -0.868 0.000 1.858 175 A HA -0.149 4.171 4.320 0.001 0.000 0.216 175 A C 2.584 179.852 177.584 -0.526 0.000 1.190 175 A CA 1.830 53.247 52.037 -1.034 0.000 0.617 175 A CB -1.028 17.664 19.000 -0.514 0.000 0.827 175 A HN 0.209 nan 8.150 nan 0.000 0.443 176 V N -0.109 119.496 119.914 -0.515 0.000 2.282 176 V HA -0.283 3.837 4.120 0.001 0.000 0.249 176 V C 2.783 178.716 176.094 -0.269 0.000 1.057 176 V CA 2.643 64.626 62.300 -0.527 0.000 1.032 176 V CB -1.321 29.780 31.823 -1.204 0.000 0.645 176 V HN 0.639 nan 8.190 nan 0.000 0.447 177 T N -1.391 112.898 114.554 -0.442 0.000 2.746 177 T HA -0.226 4.125 4.350 0.001 0.000 0.267 177 T C 1.868 176.472 174.700 -0.159 0.000 1.039 177 T CA 1.682 63.656 62.100 -0.210 0.000 1.142 177 T CB -0.433 68.304 68.868 -0.218 0.000 0.866 177 T HN 0.609 nan 8.240 nan 0.000 0.444 178 H N 1.036 119.949 119.070 -0.262 0.000 2.319 178 H HA -0.030 4.526 4.556 0.001 0.000 0.299 178 H C 2.278 177.531 175.328 -0.125 0.000 1.092 178 H CA 1.535 57.499 56.048 -0.141 0.000 1.302 178 H CB -0.395 29.314 29.762 -0.089 0.000 1.373 178 H HN 0.326 nan 8.280 nan 0.000 0.497 179 I N 0.463 120.933 120.570 -0.167 0.000 2.091 179 I HA -0.256 3.914 4.170 0.001 0.000 0.239 179 I C 3.027 178.800 176.117 -0.574 0.000 1.061 179 I CA 1.369 62.363 61.300 -0.509 0.000 1.317 179 I CB -0.809 36.842 38.000 -0.581 0.000 1.031 179 I HN 0.338 nan 8.210 nan 0.000 0.401 180 G N 0.589 108.894 108.800 -0.826 0.000 2.574 180 G HA2 -0.367 3.593 3.960 0.001 0.000 0.220 180 G HA3 -0.367 3.593 3.960 0.001 0.000 0.220 180 G C 1.750 176.213 174.900 -0.729 0.000 1.173 180 G CA 1.387 45.607 45.100 -1.467 0.000 0.772 180 G HN 0.347 nan 8.290 nan 0.000 0.585 181 R N -0.200 120.015 120.500 -0.475 0.000 2.075 181 R HA -0.005 4.335 4.340 0.001 0.000 0.232 181 R C 2.669 178.844 176.300 -0.208 0.000 1.126 181 R CA 1.523 57.447 56.100 -0.295 0.000 0.963 181 R CB -0.393 29.773 30.300 -0.223 0.000 0.858 181 R HN 0.261 nan 8.270 nan 0.000 0.435 182 V N 0.505 120.312 119.914 -0.178 0.000 2.343 182 V HA -0.250 3.870 4.120 0.001 0.000 0.247 182 V C 2.099 178.255 176.094 0.105 0.000 1.051 182 V CA 1.809 64.093 62.300 -0.026 0.000 1.036 182 V CB -0.843 31.035 31.823 0.092 0.000 0.654 182 V HN 0.385 nan 8.190 nan 0.000 0.451 183 Y N 1.415 121.718 120.300 0.004 0.000 2.114 183 Y HA -0.257 4.293 4.550 0.001 0.000 0.284 183 Y C 2.637 178.452 175.900 -0.142 0.000 1.143 183 Y CA 2.084 60.175 58.100 -0.015 0.000 1.135 183 Y CB -0.593 37.805 38.460 -0.102 0.000 0.980 183 Y HN 0.178 nan 8.280 nan 0.000 0.499 184 K N -0.238 120.000 120.400 -0.269 0.000 2.089 184 K HA -0.268 4.053 4.320 0.001 0.000 0.210 184 K C 1.850 178.299 176.600 -0.251 0.000 1.048 184 K CA 2.194 58.278 56.287 -0.338 0.000 0.926 184 K CB -0.088 32.252 32.500 -0.266 0.000 0.714 184 K HN 0.218 nan 8.250 nan 0.000 0.448 185 E N 0.037 120.138 120.200 -0.166 0.000 2.072 185 E HA -0.059 4.291 4.350 0.001 0.000 0.190 185 E C 2.010 178.545 176.600 -0.108 0.000 0.982 185 E CA 0.758 57.088 56.400 -0.117 0.000 0.803 185 E CB -0.009 29.637 29.700 -0.090 0.000 0.755 185 E HN 0.163 nan 8.360 nan 0.000 0.453 186 R N 0.134 120.575 120.500 -0.098 0.000 2.096 186 R HA -0.008 4.333 4.340 0.001 0.000 0.235 186 R C 2.143 178.370 176.300 -0.122 0.000 1.127 186 R CA 0.712 56.763 56.100 -0.081 0.000 0.968 186 R CB -0.505 29.776 30.300 -0.032 0.000 0.861 186 R HN 0.277 nan 8.270 nan 0.000 0.440 187 L N -0.389 120.676 121.223 -0.263 0.000 2.552 187 L HA 0.055 4.395 4.340 0.001 0.000 0.227 187 L C 1.068 177.823 176.870 -0.191 0.000 1.146 187 L CA 0.696 55.302 54.840 -0.389 0.000 0.858 187 L CB -0.339 41.199 42.059 -0.869 0.000 0.969 187 L HN 0.364 nan 8.230 nan 0.000 0.451 188 G N 0.966 109.691 108.800 -0.125 0.000 2.198 188 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 188 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 188 G C 0.131 175.010 174.900 -0.034 0.000 1.042 188 G CA -0.145 44.929 45.100 -0.044 0.000 0.791 188 G HN 0.241 nan 8.290 nan 0.000 0.502 189 L N 1.132 122.297 121.223 -0.098 0.000 2.397 189 L HA 0.351 4.692 4.340 0.001 0.000 0.271 189 L C -1.196 175.650 176.870 -0.040 0.000 1.148 189 L CA -1.977 52.823 54.840 -0.065 0.000 0.825 189 L CB 0.595 42.576 42.059 -0.130 0.000 1.117 189 L HN -0.002 nan 8.230 nan 0.000 0.456 190 P HA 0.067 nan 4.420 nan 0.000 0.263 190 P C -2.226 175.065 177.300 -0.015 0.000 1.195 190 P CA -1.158 61.939 63.100 -0.005 0.000 0.762 190 P CB 0.328 32.035 31.700 0.011 0.000 0.799 191 P HA -0.199 nan 4.420 nan 0.000 0.219 191 P C 1.012 178.306 177.300 -0.010 0.000 1.153 191 P CA 1.989 65.077 63.100 -0.020 0.000 0.865 191 P CB -0.054 31.638 31.700 -0.014 0.000 0.788 192 K N -1.649 118.750 120.400 -0.001 0.000 2.487 192 K HA 0.121 4.442 4.320 0.001 0.000 0.192 192 K C 1.784 178.393 176.600 0.015 0.000 1.027 192 K CA -0.006 56.286 56.287 0.008 0.000 1.054 192 K CB -0.413 32.093 32.500 0.011 0.000 0.824 192 K HN 0.153 nan 8.250 nan 0.000 0.510 193 I N 0.346 120.922 120.570 0.010 0.000 2.493 193 I HA -0.186 3.985 4.170 0.001 0.000 0.254 193 I C -0.381 175.758 176.117 0.037 0.000 1.160 193 I CA 0.561 61.873 61.300 0.021 0.000 1.445 193 I CB 0.458 38.467 38.000 0.014 0.000 1.086 193 I HN -0.162 nan 8.210 nan 0.000 0.433 194 V N 2.220 122.160 119.914 0.043 0.000 4.394 194 V HA -0.218 3.903 4.120 0.001 0.000 0.413 194 V C -0.171 175.988 176.094 0.108 0.000 0.674 194 V CA 0.870 63.215 62.300 0.076 0.000 1.706 194 V CB -1.901 29.962 31.823 0.068 0.000 2.080 194 V HN 0.403 nan 8.190 nan 0.000 0.482 195 I N 1.514 122.173 120.570 0.149 0.000 2.525 195 I HA 1.019 5.190 4.170 0.001 0.000 0.301 195 I C 0.534 176.919 176.117 0.446 0.000 0.992 195 I CA 0.075 61.521 61.300 0.244 0.000 1.162 195 I CB 2.226 40.347 38.000 0.201 0.000 1.332 195 I HN 0.509 nan 8.210 nan 0.000 0.458 196 G N 3.671 112.723 108.800 0.420 0.000 2.481 196 G HA2 0.509 4.470 3.960 0.001 0.000 0.315 196 G HA3 0.509 4.470 3.960 0.001 0.000 0.315 196 G C -2.240 172.712 174.900 0.087 0.000 1.231 196 G CA -0.640 44.640 45.100 0.299 0.000 0.968 196 G HN 0.720 nan 8.290 nan 0.000 0.482 197 Y N 0.522 120.517 120.300 -0.509 0.000 2.352 197 Y HA 0.620 5.171 4.550 0.001 0.000 0.339 197 Y C -0.385 175.253 175.900 -0.436 0.000 0.992 197 Y CA -0.711 56.901 58.100 -0.813 0.000 1.100 197 Y CB 1.917 39.461 38.460 -1.527 0.000 1.192 197 Y HN 0.461 nan 8.280 nan 0.000 0.458 198 Q N 3.069 122.450 119.800 -0.699 0.000 2.356 198 Q HA 0.395 4.736 4.340 0.001 0.000 0.270 198 Q C -0.784 174.765 176.000 -0.751 0.000 1.058 198 Q CA -1.017 54.476 55.803 -0.517 0.000 0.802 198 Q CB 2.042 30.564 28.738 -0.359 0.000 1.303 198 Q HN 0.726 nan 8.270 nan 0.000 0.444 199 S N 0.480 115.890 115.700 -0.483 0.000 2.576 199 S HA 0.110 4.581 4.470 0.001 0.000 0.276 199 S C 0.238 174.553 174.600 -0.476 0.000 1.339 199 S CA -0.129 57.791 58.200 -0.466 0.000 1.039 199 S CB 0.467 63.524 63.200 -0.238 0.000 0.902 199 S HN 0.754 nan 8.310 nan 0.000 0.516 200 H N 2.180 121.008 119.070 -0.403 0.000 2.387 200 H HA 0.027 4.584 4.556 0.001 0.000 0.299 200 H C 2.203 177.239 175.328 -0.486 0.000 1.090 200 H CA 1.146 56.921 56.048 -0.456 0.000 1.332 200 H CB -0.268 29.253 29.762 -0.401 0.000 1.386 200 H HN 0.829 nan 8.280 nan 0.000 0.516 201 A N 1.737 124.400 122.820 -0.261 0.000 2.292 201 A HA -0.182 4.138 4.320 0.001 0.000 0.209 201 A C 1.544 178.959 177.584 -0.282 0.000 1.209 201 A CA 1.266 53.132 52.037 -0.285 0.000 0.746 201 A CB -0.598 18.289 19.000 -0.188 0.000 0.764 201 A HN 0.680 nan 8.150 nan 0.000 0.492 202 D N -1.382 118.840 120.400 -0.297 0.000 2.158 202 D HA -0.040 4.601 4.640 0.001 0.000 0.197 202 D C 0.695 176.831 176.300 -0.275 0.000 0.995 202 D CA 1.951 55.793 54.000 -0.264 0.000 0.846 202 D CB -0.273 40.373 40.800 -0.256 0.000 0.941 202 D HN 0.267 nan 8.370 nan 0.000 0.456 210 T N 0.629 115.164 114.554 -0.032 0.000 3.350 210 T HA 0.211 4.562 4.350 0.001 0.000 0.341 210 T C 0.610 175.283 174.700 -0.045 0.000 0.696 210 T CA 1.408 63.486 62.100 -0.036 0.000 1.508 210 T CB -1.393 67.452 68.868 -0.038 0.000 1.484 210 T HN 2.171 nan 8.240 nan 0.000 0.501 211 T N 3.364 117.895 114.554 -0.038 0.000 2.527 211 T HA -0.251 4.099 4.350 0.001 0.000 0.258 211 T C 1.303 175.965 174.700 -0.063 0.000 1.175 211 T CA 3.058 65.133 62.100 -0.041 0.000 1.168 211 T CB -0.534 68.319 68.868 -0.025 0.000 0.860 211 T HN 1.062 nan 8.240 nan 0.000 0.429 212 K N 0.650 121.005 120.400 -0.075 0.000 3.338 212 K HA -0.113 4.208 4.320 0.001 0.000 0.292 212 K C -0.662 175.864 176.600 -0.123 0.000 1.268 212 K CA 0.571 56.795 56.287 -0.105 0.000 0.853 212 K CB -2.074 30.357 32.500 -0.116 0.000 1.342 212 K HN 0.708 nan 8.250 nan 0.000 0.501 213 N N 0.822 119.464 118.700 -0.095 0.000 2.468 213 N HA 0.014 4.755 4.740 0.001 0.000 0.265 213 N C 1.040 176.461 175.510 -0.149 0.000 1.199 213 N CA -0.195 52.798 53.050 -0.095 0.000 0.928 213 N CB 0.621 39.093 38.487 -0.024 0.000 1.059 213 N HN 0.164 nan 8.380 nan 0.000 0.467 214 R N 1.834 122.203 120.500 -0.218 0.000 2.080 214 R HA 0.107 4.447 4.340 0.001 0.000 0.222 214 R C -0.191 175.696 176.300 -0.689 0.000 1.107 214 R CA 0.967 56.790 56.100 -0.463 0.000 0.980 214 R CB 0.204 30.177 30.300 -0.545 0.000 0.879 214 R HN 0.450 nan 8.270 nan 0.000 0.439 215 F N -0.457 119.436 119.950 -0.095 0.000 2.593 215 F HA 0.424 4.951 4.527 0.001 0.000 0.320 215 F C -0.029 175.823 175.800 0.088 0.000 1.060 215 F CA -1.311 56.671 58.000 -0.031 0.000 0.940 215 F CB 1.762 40.706 39.000 -0.093 0.000 1.268 215 F HN -0.301 nan 8.300 nan 0.000 0.475 216 V N -0.324 119.840 119.914 0.415 0.000 3.078 216 V HA 0.963 5.084 4.120 0.001 0.000 0.311 216 V C -1.049 175.282 176.094 0.395 0.000 1.138 216 V CA -0.973 61.590 62.300 0.438 0.000 1.007 216 V CB 1.430 33.392 31.823 0.231 0.000 1.045 216 V HN 0.852 nan 8.190 nan 0.000 0.432 217 V N 0.000 120.067 119.914 0.255 0.000 2.409 217 V HA 0.000 4.121 4.120 0.001 0.000 0.244 217 V CA 0.000 62.322 62.300 0.037 0.000 1.235 217 V CB 0.000 31.691 31.823 -0.219 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556