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 2j64_1_B DATA FIRST_RESID 11 DATA SEQUENCE GPRNcRELLS QGATLSGWYH LCLPEGRALP VFcDMDTEGG GWLVFQRRQD DATA SEQUENCE GSVDFFRSWS SYRAGFGNQE SEFWLGNENL HQLTLQGNWE LRVELEDFNG DATA SEQUENCE NRTFAHYATF RLLGEVDHYQ LALGKFSEGT AGDSLSLHSG RPFTTYDADH DATA SEQUENCE DSSNSNcAVI VHGAWWYASc YRSNLNGRYA VSEAAAHKYG IDWASGRGVG DATA SEQUENCE HPYRRVRMML R 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 174.910 174.900 0.017 0.000 0.946 11 G CA 0.000 45.113 45.100 0.022 0.000 0.502 12 P HA 0.359 nan 4.420 nan 0.000 0.271 12 P C 0.054 177.368 177.300 0.022 0.000 1.216 12 P CA -0.051 63.053 63.100 0.006 0.000 0.776 12 P CB 1.741 33.440 31.700 -0.002 0.000 0.881 13 R N 1.381 121.888 120.500 0.013 0.000 2.335 13 R HA 0.142 4.482 4.340 -0.000 0.000 0.210 13 R C 0.319 176.678 176.300 0.097 0.000 0.892 13 R CA 0.175 56.304 56.100 0.049 0.000 1.048 13 R CB 0.061 30.382 30.300 0.035 0.000 1.067 13 R HN 0.702 nan 8.270 nan 0.000 0.524 14 N N -3.456 115.269 118.700 0.042 0.000 3.339 14 N HA 0.065 4.805 4.740 -0.000 0.000 0.275 14 N C -0.263 175.224 175.510 -0.038 0.000 1.514 14 N CA -0.790 52.302 53.050 0.071 0.000 0.879 14 N CB 0.272 38.763 38.487 0.006 0.000 1.557 14 N HN -0.244 nan 8.380 nan 0.000 0.524 15 c N -1.029 117.544 118.600 -0.046 0.000 2.485 15 c HA 0.239 4.809 4.570 -0.000 0.000 0.277 15 c C 2.418 176.397 174.090 -0.186 0.000 1.376 15 c CA 0.438 56.689 56.329 -0.130 0.000 1.759 15 c CB -1.242 41.225 42.510 -0.071 0.000 1.970 15 c HN 0.732 nan 8.230 nan 0.000 0.509 16 R N 1.195 121.579 120.500 -0.194 0.000 2.090 16 R HA -0.102 4.238 4.340 -0.000 0.000 0.228 16 R C 2.140 178.329 176.300 -0.184 0.000 1.110 16 R CA 1.231 57.201 56.100 -0.216 0.000 0.973 16 R CB -0.212 29.926 30.300 -0.271 0.000 0.869 16 R HN 0.601 nan 8.270 nan 0.000 0.440 17 E N 0.390 120.488 120.200 -0.170 0.000 2.058 17 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 17 E C 1.917 178.434 176.600 -0.139 0.000 0.997 17 E CA 1.267 57.584 56.400 -0.137 0.000 0.801 17 E CB -0.044 29.590 29.700 -0.111 0.000 0.746 17 E HN 0.321 nan 8.360 nan 0.000 0.450 18 L N 0.275 121.392 121.223 -0.176 0.000 2.046 18 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 18 L C 2.576 179.317 176.870 -0.215 0.000 1.077 18 L CA 0.658 55.361 54.840 -0.228 0.000 0.747 18 L CB -0.353 41.462 42.059 -0.407 0.000 0.896 18 L HN 0.298 nan 8.230 nan 0.000 0.432 19 L N -0.900 120.196 121.223 -0.212 0.000 2.046 19 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 19 L C 2.565 179.364 176.870 -0.119 0.000 1.077 19 L CA 1.755 56.498 54.840 -0.162 0.000 0.747 19 L CB -0.542 41.425 42.059 -0.154 0.000 0.896 19 L HN 0.082 nan 8.230 nan 0.000 0.432 20 S N -0.582 115.047 115.700 -0.118 0.000 2.383 20 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 20 S C 1.652 176.206 174.600 -0.077 0.000 1.030 20 S CA 1.512 59.655 58.200 -0.094 0.000 1.002 20 S CB -0.323 62.819 63.200 -0.097 0.000 0.829 20 S HN 0.638 nan 8.310 nan 0.000 0.467 21 Q N -0.225 119.526 119.800 -0.082 0.000 2.322 21 Q HA 0.270 4.610 4.340 -0.000 0.000 0.203 21 Q C 1.179 177.148 176.000 -0.052 0.000 0.923 21 Q CA 0.336 56.102 55.803 -0.061 0.000 0.949 21 Q CB 0.310 29.012 28.738 -0.059 0.000 1.039 21 Q HN 0.604 nan 8.270 nan 0.000 0.496 22 G N 0.600 109.365 108.800 -0.059 0.000 2.157 22 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.239 22 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.239 22 G C 0.220 175.100 174.900 -0.034 0.000 0.982 22 G CA -0.095 44.980 45.100 -0.041 0.000 0.650 22 G HN 0.458 nan 8.290 nan 0.000 0.527 23 A N 1.238 124.016 122.820 -0.071 0.000 2.805 23 A HA 0.640 4.960 4.320 -0.000 0.000 0.301 23 A C 1.492 179.032 177.584 -0.074 0.000 1.557 23 A CA 1.275 53.273 52.037 -0.064 0.000 1.254 23 A CB -0.293 18.564 19.000 -0.238 0.000 1.114 23 A HN 1.298 nan 8.150 nan 0.000 0.553 24 T N -0.064 114.487 114.554 -0.006 0.000 3.086 24 T HA 0.315 4.665 4.350 -0.000 0.000 0.250 24 T C 0.347 175.061 174.700 0.024 0.000 1.074 24 T CA 0.125 62.221 62.100 -0.007 0.000 0.988 24 T CB -0.428 68.439 68.868 -0.001 0.000 0.988 24 T HN 0.369 nan 8.240 nan 0.000 0.530 25 L N 2.000 123.265 121.223 0.069 0.000 2.307 25 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 25 L C -0.072 176.853 176.870 0.092 0.000 1.023 25 L CA -0.944 53.942 54.840 0.077 0.000 0.810 25 L CB 1.635 43.739 42.059 0.076 0.000 1.231 25 L HN 0.029 nan 8.230 nan 0.000 0.423 26 S N 1.491 117.209 115.700 0.030 0.000 2.549 26 S HA 0.649 5.119 4.470 -0.000 0.000 0.283 26 S C 0.476 174.956 174.600 -0.201 0.000 1.320 26 S CA 0.069 58.215 58.200 -0.091 0.000 1.058 26 S CB 1.258 64.460 63.200 0.003 0.000 0.882 26 S HN 0.942 nan 8.310 nan 0.000 0.498 27 G N 1.241 109.692 108.800 -0.581 0.000 2.323 27 G HA2 0.329 4.289 3.960 -0.000 0.000 0.291 27 G HA3 0.329 4.289 3.960 -0.000 0.000 0.291 27 G C -2.243 172.245 174.900 -0.687 0.000 1.278 27 G CA -1.111 43.654 45.100 -0.558 0.000 0.860 27 G HN 0.573 nan 8.290 nan 0.000 0.504 28 W N 0.442 121.538 121.300 -0.340 0.000 2.338 28 W HA 0.728 5.388 4.660 -0.000 0.000 0.307 28 W C -0.496 175.802 176.519 -0.369 0.000 1.167 28 W CA -0.025 57.204 57.345 -0.195 0.000 1.208 28 W CB 0.915 30.336 29.460 -0.064 0.000 1.228 28 W HN 0.465 nan 8.180 nan 0.000 0.499 29 Y N 0.457 120.865 120.300 0.180 0.000 2.634 29 Y HA 0.378 4.928 4.550 -0.000 0.000 0.340 29 Y C -0.273 175.785 175.900 0.263 0.000 1.058 29 Y CA -1.377 56.834 58.100 0.185 0.000 1.081 29 Y CB 1.541 40.030 38.460 0.049 0.000 1.295 29 Y HN 0.160 nan 8.280 nan 0.000 0.487 30 H N 0.840 120.042 119.070 0.220 0.000 2.476 30 H HA 0.458 5.013 4.556 -0.000 0.000 0.328 30 H C -1.054 174.342 175.328 0.112 0.000 1.073 30 H CA -0.535 55.595 56.048 0.137 0.000 1.229 30 H CB 0.967 30.782 29.762 0.087 0.000 1.432 30 H HN 0.274 nan 8.280 nan 0.000 0.477 31 L N 1.567 122.876 121.223 0.144 0.000 2.387 31 L HA 0.324 4.663 4.340 -0.000 0.000 0.266 31 L C -0.189 176.735 176.870 0.089 0.000 1.059 31 L CA -0.401 54.498 54.840 0.099 0.000 0.801 31 L CB 1.412 43.513 42.059 0.069 0.000 1.223 31 L HN 0.670 nan 8.230 nan 0.000 0.456 32 C N 3.103 122.444 119.300 0.069 0.000 2.298 32 C HA 0.532 4.992 4.460 -0.000 0.000 0.323 32 C C 0.129 175.144 174.990 0.040 0.000 1.284 32 C CA -1.017 58.034 59.018 0.055 0.000 1.577 32 C CB -0.483 27.287 27.740 0.049 0.000 2.249 32 C HN 0.603 nan 8.230 nan 0.000 0.497 33 L N 7.317 128.558 121.223 0.030 0.000 2.439 33 L HA 0.249 4.589 4.340 -0.000 0.000 0.269 33 L C -1.159 175.723 176.870 0.020 0.000 1.179 33 L CA -1.064 53.789 54.840 0.021 0.000 0.828 33 L CB 0.760 42.824 42.059 0.008 0.000 1.106 33 L HN 0.491 nan 8.230 nan 0.000 0.467 34 P HA -0.197 nan 4.420 nan 0.000 0.222 34 P C 0.940 178.247 177.300 0.012 0.000 1.142 34 P CA 0.979 64.087 63.100 0.013 0.000 0.788 34 P CB 0.091 31.796 31.700 0.008 0.000 0.767 35 E N -0.301 119.906 120.200 0.012 0.000 2.474 35 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 35 E C 0.895 177.506 176.600 0.017 0.000 1.041 35 E CA 0.791 57.200 56.400 0.015 0.000 0.874 35 E CB -0.479 29.232 29.700 0.018 0.000 0.914 35 E HN 0.153 nan 8.360 nan 0.000 0.498 36 G N 1.610 110.421 108.800 0.019 0.000 2.131 36 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.201 36 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.201 36 G C -0.068 174.847 174.900 0.025 0.000 1.000 36 G CA 0.165 45.277 45.100 0.021 0.000 0.680 36 G HN 0.346 nan 8.290 nan 0.000 0.514 37 R N 0.206 120.721 120.500 0.025 0.000 2.562 37 R HA 0.765 5.105 4.340 -0.000 0.000 0.298 37 R C 0.375 176.696 176.300 0.035 0.000 0.961 37 R CA 0.026 56.142 56.100 0.027 0.000 0.881 37 R CB 1.194 31.505 30.300 0.018 0.000 1.159 37 R HN 0.660 nan 8.270 nan 0.000 0.450 38 A N 4.086 126.936 122.820 0.051 0.000 2.331 38 A HA 0.456 4.776 4.320 -0.000 0.000 0.283 38 A C -1.179 176.412 177.584 0.012 0.000 1.142 38 A CA -0.516 51.569 52.037 0.081 0.000 0.812 38 A CB 0.754 19.860 19.000 0.177 0.000 1.074 38 A HN 0.575 nan 8.150 nan 0.000 0.497 39 L N 4.613 125.816 121.223 -0.033 0.000 2.415 39 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 39 L C -2.737 174.020 176.870 -0.187 0.000 0.984 39 L CA -1.789 52.991 54.840 -0.099 0.000 0.853 39 L CB 2.008 44.041 42.059 -0.043 0.000 1.215 39 L HN 0.328 nan 8.230 nan 0.000 0.419 40 P HA 0.222 nan 4.420 nan 0.000 0.267 40 P C -1.088 176.291 177.300 0.131 0.000 1.209 40 P CA 0.062 63.008 63.100 -0.258 0.000 0.763 40 P CB 0.866 32.376 31.700 -0.316 0.000 0.816 41 V N 1.128 121.177 119.914 0.226 0.000 3.078 41 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 41 V C -0.990 174.962 176.094 -0.237 0.000 1.138 41 V CA -1.259 61.093 62.300 0.087 0.000 1.007 41 V CB 2.092 33.936 31.823 0.035 0.000 1.045 41 V HN 0.261 nan 8.190 nan 0.000 0.432 42 F N 2.635 122.023 119.950 -0.936 0.000 2.411 42 F HA 0.682 5.209 4.527 -0.000 0.000 0.355 42 F C 0.146 175.761 175.800 -0.308 0.000 1.117 42 F CA -0.282 57.116 58.000 -1.003 0.000 1.139 42 F CB 0.485 38.754 39.000 -1.218 0.000 1.120 42 F HN 0.729 nan 8.300 nan 0.000 0.493 43 c N 5.741 124.007 118.600 -0.556 0.000 2.273 43 c HA 0.236 4.806 4.570 -0.000 0.000 0.328 43 c C -0.218 173.670 174.090 -0.336 0.000 1.275 43 c CA -0.944 55.231 56.329 -0.257 0.000 1.704 43 c CB 0.264 42.646 42.510 -0.213 0.000 2.326 43 c HN 0.655 nan 8.230 nan 0.000 0.517 44 D N 3.820 124.270 120.400 0.083 0.000 2.365 44 D HA 0.181 4.821 4.640 -0.000 0.000 0.237 44 D C 0.556 176.947 176.300 0.151 0.000 1.190 44 D CA -0.175 53.946 54.000 0.203 0.000 0.867 44 D CB 0.723 41.726 40.800 0.338 0.000 1.050 44 D HN 0.377 nan 8.370 nan 0.000 0.491 45 M N 2.709 122.345 119.600 0.060 0.000 2.431 45 M HA 0.094 4.574 4.480 -0.000 0.000 0.237 45 M C 0.553 176.890 176.300 0.062 0.000 1.130 45 M CA 0.193 55.509 55.300 0.027 0.000 1.002 45 M CB -0.008 32.577 32.600 -0.025 0.000 1.524 45 M HN 0.341 nan 8.290 nan 0.000 0.482 46 D N -0.256 120.210 120.400 0.109 0.000 2.602 46 D HA 0.051 4.691 4.640 -0.000 0.000 0.284 46 D C -0.060 176.314 176.300 0.125 0.000 1.065 46 D CA 0.608 54.665 54.000 0.094 0.000 0.923 46 D CB 0.683 41.526 40.800 0.071 0.000 1.373 46 D HN 0.019 nan 8.370 nan 0.000 0.492 47 T N 2.669 117.317 114.554 0.156 0.000 2.822 47 T HA -0.031 4.319 4.350 -0.000 0.000 0.288 47 T C -0.182 174.679 174.700 0.267 0.000 0.991 47 T CA 0.539 62.707 62.100 0.113 0.000 1.176 47 T CB 0.332 69.167 68.868 -0.056 0.000 0.951 47 T HN 0.151 nan 8.240 nan 0.000 0.526 48 E N 1.866 122.154 120.200 0.147 0.000 2.440 48 E HA -0.298 4.052 4.350 -0.000 0.000 0.246 48 E C 1.132 177.835 176.600 0.170 0.000 1.165 48 E CA 1.078 57.582 56.400 0.173 0.000 0.726 48 E CB -1.733 28.130 29.700 0.271 0.000 1.271 48 E HN 1.293 nan 8.360 nan 0.000 0.397 49 G N -1.510 107.354 108.800 0.106 0.000 2.232 49 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.226 49 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.226 49 G C 0.718 175.635 174.900 0.028 0.000 0.996 49 G CA 0.673 45.797 45.100 0.039 0.000 0.626 49 G HN 1.555 nan 8.290 nan 0.000 0.509 50 G N -1.106 107.765 108.800 0.119 0.000 2.795 50 G HA2 0.483 4.443 3.960 -0.000 0.000 0.664 50 G HA3 0.483 4.443 3.960 -0.000 0.000 0.664 50 G C 1.389 176.228 174.900 -0.102 0.000 1.381 50 G CA 1.178 46.340 45.100 0.103 0.000 0.853 50 G HN 2.575 nan 8.290 nan 0.000 0.545 51 G N -2.185 106.563 108.800 -0.086 0.000 2.138 51 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.193 51 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.193 51 G C 0.209 174.978 174.900 -0.218 0.000 0.998 51 G CA 0.664 45.640 45.100 -0.206 0.000 0.668 51 G HN 1.531 nan 8.290 nan 0.000 0.516 52 W N 0.192 121.497 121.300 0.009 0.000 2.322 52 W HA 0.661 5.321 4.660 -0.000 0.000 0.307 52 W C 0.723 177.296 176.519 0.089 0.000 1.220 52 W CA -0.909 56.476 57.345 0.067 0.000 1.210 52 W CB 0.909 30.412 29.460 0.073 0.000 1.223 52 W HN 0.162 nan 8.180 nan 0.000 0.511 53 L N 5.167 126.609 121.223 0.365 0.000 2.295 53 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 53 L C -0.305 176.757 176.870 0.321 0.000 1.079 53 L CA -0.533 54.481 54.840 0.290 0.000 0.830 53 L CB 0.228 42.462 42.059 0.291 0.000 1.200 53 L HN 0.136 nan 8.230 nan 0.000 0.438 54 V N 6.541 126.622 119.914 0.278 0.000 2.405 54 V HA -0.022 4.098 4.120 -0.000 0.000 0.264 54 V C 0.671 176.909 176.094 0.241 0.000 1.048 54 V CA 0.036 62.438 62.300 0.170 0.000 0.966 54 V CB 0.393 32.306 31.823 0.149 0.000 1.015 54 V HN 0.763 nan 8.190 nan 0.000 0.477 55 F N 1.652 121.628 119.950 0.044 0.000 2.678 55 F HA 0.492 5.019 4.527 -0.000 0.000 0.305 55 F C 0.528 176.273 175.800 -0.091 0.000 1.090 55 F CA -0.122 57.876 58.000 -0.003 0.000 1.272 55 F CB 0.351 39.176 39.000 -0.292 0.000 1.060 55 F HN 0.432 nan 8.300 nan 0.000 0.576 56 Q N 1.825 121.262 119.800 -0.605 0.000 2.309 56 Q HA 0.477 4.817 4.340 -0.000 0.000 0.273 56 Q C -1.745 173.850 176.000 -0.675 0.000 1.040 56 Q CA -0.534 54.957 55.803 -0.519 0.000 0.834 56 Q CB 2.935 31.591 28.738 -0.136 0.000 1.345 56 Q HN 0.556 nan 8.270 nan 0.000 0.414 57 R N 2.356 122.404 120.500 -0.754 0.000 2.548 57 R HA 0.544 4.884 4.340 -0.000 0.000 0.280 57 R C -1.338 174.783 176.300 -0.298 0.000 1.061 57 R CA -0.540 55.230 56.100 -0.550 0.000 0.915 57 R CB 1.258 31.147 30.300 -0.685 0.000 1.210 57 R HN 0.496 nan 8.270 nan 0.000 0.442 58 R N 2.945 123.318 120.500 -0.212 0.000 2.575 58 R HA 0.227 4.567 4.340 -0.000 0.000 0.293 58 R C -0.233 176.046 176.300 -0.035 0.000 0.983 58 R CA -0.566 55.456 56.100 -0.131 0.000 0.887 58 R CB 1.905 32.136 30.300 -0.115 0.000 1.184 58 R HN 0.922 nan 8.270 nan 0.000 0.445 59 Q N -0.321 119.450 119.800 -0.049 0.000 1.892 59 Q HA 0.097 4.437 4.340 -0.000 0.000 0.200 59 Q C -0.432 175.522 176.000 -0.077 0.000 0.726 59 Q CA 0.061 55.866 55.803 0.003 0.000 0.853 59 Q CB 0.737 29.465 28.738 -0.015 0.000 1.211 59 Q HN 0.501 nan 8.270 nan 0.000 0.420 60 D N -0.874 119.252 120.400 -0.457 0.000 2.475 60 D HA 0.143 4.783 4.640 -0.000 0.000 0.306 60 D C 1.095 176.896 176.300 -0.831 0.000 1.304 60 D CA 0.521 54.231 54.000 -0.484 0.000 0.862 60 D CB -0.001 40.709 40.800 -0.150 0.000 1.306 60 D HN 0.310 nan 8.370 nan 0.000 0.494 61 G N 0.922 108.919 108.800 -1.338 0.000 2.166 61 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 61 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 61 G C 1.194 176.020 174.900 -0.124 0.000 0.986 61 G CA 1.217 45.932 45.100 -0.642 0.000 0.683 61 G HN 0.915 nan 8.290 nan 0.000 0.527 62 S N -1.793 113.851 115.700 -0.094 0.000 2.453 62 S HA 0.359 4.829 4.470 -0.000 0.000 0.231 62 S C 0.920 175.581 174.600 0.102 0.000 1.005 62 S CA 0.991 59.203 58.200 0.021 0.000 0.949 62 S CB 0.435 63.647 63.200 0.019 0.000 0.774 62 S HN 0.903 nan 8.310 nan 0.000 0.510 63 V N 2.604 122.631 119.914 0.189 0.000 2.483 63 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 63 V C -0.451 175.858 176.094 0.359 0.000 1.035 63 V CA -1.017 61.443 62.300 0.267 0.000 0.896 63 V CB 1.558 33.590 31.823 0.349 0.000 0.986 63 V HN 0.247 nan 8.190 nan 0.000 0.447 64 D N 2.306 122.829 120.400 0.206 0.000 2.348 64 D HA 0.227 4.866 4.640 -0.000 0.000 0.253 64 D C -0.023 176.360 176.300 0.138 0.000 1.161 64 D CA 0.107 54.234 54.000 0.211 0.000 0.876 64 D CB 0.914 41.776 40.800 0.103 0.000 1.160 64 D HN 0.380 nan 8.370 nan 0.000 0.459 65 F N 2.633 122.686 119.950 0.172 0.000 2.678 65 F HA 0.232 4.759 4.527 -0.000 0.000 0.305 65 F C 0.583 176.535 175.800 0.254 0.000 1.090 65 F CA -0.585 57.561 58.000 0.244 0.000 1.272 65 F CB 0.113 39.350 39.000 0.396 0.000 1.060 65 F HN 0.291 nan 8.300 nan 0.000 0.576 66 F N 3.878 123.906 119.950 0.131 0.000 2.619 66 F HA 0.360 4.887 4.527 -0.000 0.000 0.350 66 F C 0.343 176.229 175.800 0.142 0.000 1.259 66 F CA -0.514 57.499 58.000 0.021 0.000 1.204 66 F CB -0.517 38.260 39.000 -0.371 0.000 1.556 66 F HN -0.226 nan 8.300 nan 0.000 0.650 67 R N 1.744 122.227 120.500 -0.028 0.000 2.892 67 R HA 0.452 4.792 4.340 -0.000 0.000 0.265 67 R C -0.012 176.086 176.300 -0.336 0.000 1.025 67 R CA -0.722 55.276 56.100 -0.170 0.000 0.982 67 R CB 1.382 31.316 30.300 -0.610 0.000 1.185 67 R HN 0.500 nan 8.270 nan 0.000 0.484 68 S N -0.048 115.401 115.700 -0.419 0.000 2.608 68 S HA 0.028 4.498 4.470 -0.000 0.000 0.261 68 S C 1.186 175.725 174.600 -0.102 0.000 1.314 68 S CA -0.795 57.078 58.200 -0.545 0.000 0.992 68 S CB 0.722 63.791 63.200 -0.218 0.000 0.935 68 S HN 0.775 nan 8.310 nan 0.000 0.564 69 W N 1.302 122.488 121.300 -0.189 0.000 2.304 69 W HA -0.227 4.433 4.660 -0.000 0.000 0.315 69 W C 2.087 178.674 176.519 0.113 0.000 1.233 69 W CA 2.159 59.526 57.345 0.036 0.000 1.261 69 W CB -0.937 28.550 29.460 0.044 0.000 1.150 69 W HN 0.735 nan 8.180 nan 0.000 0.494 70 S N 0.389 116.195 115.700 0.177 0.000 2.368 70 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 70 S C 1.957 176.573 174.600 0.027 0.000 1.030 70 S CA 1.779 60.041 58.200 0.102 0.000 0.999 70 S CB -0.509 62.760 63.200 0.114 0.000 0.844 70 S HN 0.222 nan 8.310 nan 0.000 0.459 71 S N 0.189 115.891 115.700 0.003 0.000 2.356 71 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 71 S C 1.622 176.271 174.600 0.081 0.000 1.032 71 S CA 1.204 59.397 58.200 -0.011 0.000 1.005 71 S CB -0.448 62.623 63.200 -0.215 0.000 0.867 71 S HN 0.549 nan 8.310 nan 0.000 0.449 72 Y N 1.531 121.844 120.300 0.022 0.000 2.293 72 Y HA -0.013 4.537 4.550 -0.000 0.000 0.291 72 Y C 2.579 178.381 175.900 -0.163 0.000 1.137 72 Y CA 1.167 59.262 58.100 -0.008 0.000 1.202 72 Y CB -0.151 38.210 38.460 -0.165 0.000 0.990 72 Y HN 0.121 nan 8.280 nan 0.000 0.537 73 R N 0.111 120.500 120.500 -0.185 0.000 2.066 73 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 73 R C 2.101 178.328 176.300 -0.122 0.000 1.131 73 R CA 1.402 57.333 56.100 -0.283 0.000 0.955 73 R CB -0.350 29.854 30.300 -0.160 0.000 0.851 73 R HN 0.242 nan 8.270 nan 0.000 0.432 74 A N 0.036 122.841 122.820 -0.026 0.000 2.132 74 A HA 0.312 4.632 4.320 -0.000 0.000 0.213 74 A C 0.744 178.328 177.584 0.001 0.000 1.154 74 A CA 0.725 52.759 52.037 -0.004 0.000 0.753 74 A CB -0.081 18.931 19.000 0.021 0.000 0.826 74 A HN 0.657 nan 8.150 nan 0.000 0.469 75 G N -1.399 107.433 108.800 0.054 0.000 2.699 75 G HA2 0.296 4.256 3.960 -0.000 0.000 0.686 75 G HA3 0.296 4.256 3.960 -0.000 0.000 0.686 75 G C -0.524 174.417 174.900 0.069 0.000 1.301 75 G CA -0.324 44.783 45.100 0.012 0.000 0.816 75 G HN 1.812 nan 8.290 nan 0.000 0.595 76 F N -1.761 118.166 119.950 -0.037 0.000 2.770 76 F HA 0.892 5.419 4.527 -0.000 0.000 0.313 76 F C 0.606 176.371 175.800 -0.058 0.000 1.154 76 F CA 0.133 58.070 58.000 -0.106 0.000 0.923 76 F CB 0.959 39.821 39.000 -0.229 0.000 1.301 76 F HN 2.485 nan 8.300 nan 0.000 0.449 77 G N 1.606 110.525 108.800 0.199 0.000 2.297 77 G HA2 0.275 4.235 3.960 -0.000 0.000 0.209 77 G HA3 0.275 4.235 3.960 -0.000 0.000 0.209 77 G C -2.271 172.692 174.900 0.105 0.000 1.267 77 G CA -0.405 44.802 45.100 0.178 0.000 1.127 77 G HN 1.344 nan 8.290 nan 0.000 0.498 78 N N -0.019 118.773 118.700 0.153 0.000 2.500 78 N HA 0.384 5.124 4.740 -0.000 0.000 0.291 78 N C 0.902 176.438 175.510 0.042 0.000 1.092 78 N CA -0.330 52.748 53.050 0.048 0.000 0.890 78 N CB 1.932 40.466 38.487 0.078 0.000 1.466 78 N HN 0.631 nan 8.380 nan 0.000 0.507 79 Q N 1.242 120.871 119.800 -0.285 0.000 2.234 79 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 79 Q C 0.308 176.306 176.000 -0.003 0.000 0.980 79 Q CA 1.456 56.905 55.803 -0.589 0.000 0.869 79 Q CB 0.252 28.108 28.738 -1.470 0.000 0.912 79 Q HN 0.691 nan 8.270 nan 0.000 0.436 80 E N -0.500 119.704 120.200 0.006 0.000 2.427 80 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 80 E C 1.411 178.110 176.600 0.165 0.000 1.028 80 E CA 0.966 57.430 56.400 0.106 0.000 0.864 80 E CB 0.360 30.085 29.700 0.042 0.000 0.813 80 E HN 0.312 nan 8.360 nan 0.000 0.514 81 S N -0.518 115.306 115.700 0.206 0.000 4.640 81 S HA 0.157 4.627 4.470 -0.000 0.000 0.157 81 S C 0.022 174.763 174.600 0.235 0.000 0.963 81 S CA -0.678 57.632 58.200 0.184 0.000 1.235 81 S CB 0.701 63.969 63.200 0.113 0.000 1.848 81 S HN -0.033 nan 8.310 nan 0.000 0.751 82 E N 0.631 120.996 120.200 0.276 0.000 2.317 82 E HA 0.713 5.063 4.350 -0.000 0.000 0.270 82 E C -1.629 175.229 176.600 0.431 0.000 0.885 82 E CA -0.853 55.710 56.400 0.272 0.000 0.760 82 E CB 2.484 32.375 29.700 0.319 0.000 1.227 82 E HN 0.570 nan 8.360 nan 0.000 0.434 83 F N -1.338 118.814 119.950 0.336 0.000 2.741 83 F HA 0.559 5.086 4.527 -0.000 0.000 0.311 83 F C -1.897 173.956 175.800 0.089 0.000 1.149 83 F CA -1.142 56.910 58.000 0.086 0.000 0.930 83 F CB 1.290 40.343 39.000 0.088 0.000 1.312 83 F HN 0.528 nan 8.300 nan 0.000 0.450 84 W N 4.775 125.829 121.300 -0.410 0.000 2.538 84 W HA 0.426 5.086 4.660 -0.000 0.000 0.322 84 W C -0.398 176.040 176.519 -0.135 0.000 1.028 84 W CA -0.968 56.185 57.345 -0.321 0.000 1.228 84 W CB 2.230 31.162 29.460 -0.880 0.000 1.356 84 W HN 0.870 nan 8.180 nan 0.000 0.452 85 L N 5.393 126.452 121.223 -0.272 0.000 2.201 85 L HA 0.235 4.574 4.340 -0.000 0.000 0.212 85 L C 0.756 177.438 176.870 -0.314 0.000 1.105 85 L CA 2.370 57.097 54.840 -0.189 0.000 0.775 85 L CB -0.542 41.455 42.059 -0.103 0.000 0.913 85 L HN 0.661 nan 8.230 nan 0.000 0.440 86 G N -1.424 107.030 108.800 -0.577 0.000 2.931 86 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.675 86 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.675 86 G C -0.041 174.679 174.900 -0.299 0.000 1.339 86 G CA -0.154 44.810 45.100 -0.227 0.000 0.866 86 G HN 0.058 nan 8.290 nan 0.000 0.616 87 N N 0.358 118.899 118.700 -0.266 0.000 2.166 87 N HA -0.104 4.635 4.740 -0.000 0.000 0.186 87 N C 1.982 177.096 175.510 -0.660 0.000 1.019 87 N CA 1.625 54.264 53.050 -0.685 0.000 0.856 87 N CB -0.031 37.565 38.487 -1.485 0.000 0.993 87 N HN 0.759 nan 8.380 nan 0.000 0.426 88 E N 1.346 121.291 120.200 -0.425 0.000 2.047 88 E HA -0.045 4.304 4.350 -0.000 0.000 0.191 88 E C 1.370 177.961 176.600 -0.016 0.000 0.987 88 E CA 1.273 57.658 56.400 -0.025 0.000 0.799 88 E CB -0.359 29.389 29.700 0.079 0.000 0.752 88 E HN 0.420 nan 8.360 nan 0.000 0.449 89 N N -0.322 118.313 118.700 -0.109 0.000 2.036 89 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 89 N C 1.858 177.251 175.510 -0.194 0.000 1.037 89 N CA 1.569 54.538 53.050 -0.134 0.000 0.855 89 N CB -0.250 38.141 38.487 -0.161 0.000 1.033 89 N HN 0.131 nan 8.380 nan 0.000 0.423 90 L N 0.095 121.157 121.223 -0.267 0.000 2.083 90 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 90 L C 2.516 179.268 176.870 -0.196 0.000 1.083 90 L CA 1.100 55.745 54.840 -0.326 0.000 0.752 90 L CB -0.657 41.175 42.059 -0.379 0.000 0.899 90 L HN 0.447 nan 8.230 nan 0.000 0.433 91 H N -0.218 118.763 119.070 -0.149 0.000 2.353 91 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 91 H C 2.129 177.422 175.328 -0.058 0.000 1.090 91 H CA 1.457 57.481 56.048 -0.041 0.000 1.327 91 H CB 0.388 30.231 29.762 0.136 0.000 1.383 91 H HN 0.354 nan 8.280 nan 0.000 0.508 92 Q N 0.243 119.925 119.800 -0.197 0.000 2.079 92 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 92 Q C 2.624 178.514 176.000 -0.183 0.000 0.974 92 Q CA 0.353 56.027 55.803 -0.216 0.000 0.840 92 Q CB -0.257 28.433 28.738 -0.080 0.000 0.898 92 Q HN 0.364 nan 8.270 nan 0.000 0.430 93 L N 0.728 121.825 121.223 -0.209 0.000 2.042 93 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 93 L C 2.270 178.986 176.870 -0.256 0.000 1.076 93 L CA 2.307 56.996 54.840 -0.251 0.000 0.749 93 L CB -1.428 40.303 42.059 -0.547 0.000 0.893 93 L HN 0.376 nan 8.230 nan 0.000 0.432 94 T N -5.106 109.235 114.554 -0.356 0.000 3.086 94 T HA 0.106 4.456 4.350 -0.000 0.000 0.250 94 T C 1.952 176.617 174.700 -0.058 0.000 1.074 94 T CA -0.091 61.848 62.100 -0.269 0.000 0.988 94 T CB -0.194 68.473 68.868 -0.335 0.000 0.988 94 T HN 0.116 nan 8.240 nan 0.000 0.530 95 L N 0.026 121.172 121.223 -0.128 0.000 2.021 95 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 95 L C 1.240 178.117 176.870 0.010 0.000 1.074 95 L CA 1.524 56.299 54.840 -0.109 0.000 0.760 95 L CB -0.255 41.698 42.059 -0.177 0.000 0.889 95 L HN 0.374 nan 8.230 nan 0.000 0.433 96 Q N -2.185 117.661 119.800 0.077 0.000 2.445 96 Q HA 0.625 4.965 4.340 -0.000 0.000 0.281 96 Q C -0.068 176.042 176.000 0.184 0.000 1.101 96 Q CA -0.089 55.771 55.803 0.096 0.000 0.833 96 Q CB 1.766 30.535 28.738 0.052 0.000 1.416 96 Q HN 0.210 nan 8.270 nan 0.000 0.451 97 G N 1.227 110.079 108.800 0.086 0.000 2.814 97 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.677 97 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.677 97 G C -0.981 173.975 174.900 0.094 0.000 1.429 97 G CA -0.270 44.834 45.100 0.007 0.000 0.868 97 G HN 0.954 nan 8.290 nan 0.000 0.553 98 N N -0.365 118.327 118.700 -0.013 0.000 2.491 98 N HA 0.463 5.203 4.740 -0.000 0.000 0.274 98 N C -1.147 174.416 175.510 0.089 0.000 1.023 98 N CA -0.834 52.287 53.050 0.118 0.000 0.902 98 N CB 1.187 39.719 38.487 0.075 0.000 1.267 98 N HN 0.527 nan 8.380 nan 0.000 0.503 99 W N 1.754 123.087 121.300 0.055 0.000 2.361 99 W HA 0.384 5.043 4.660 -0.000 0.000 0.309 99 W C 0.776 177.380 176.519 0.142 0.000 1.122 99 W CA -0.652 56.734 57.345 0.069 0.000 1.208 99 W CB 0.728 30.239 29.460 0.086 0.000 1.246 99 W HN 0.377 nan 8.180 nan 0.000 0.490 100 E N 2.422 122.811 120.200 0.314 0.000 2.366 100 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 100 E C -1.257 175.647 176.600 0.506 0.000 1.051 100 E CA -0.710 55.906 56.400 0.360 0.000 0.884 100 E CB 1.070 30.938 29.700 0.279 0.000 1.006 100 E HN 0.447 nan 8.360 nan 0.000 0.417 101 L N 4.255 125.784 121.223 0.509 0.000 2.322 101 L HA 0.432 4.772 4.340 -0.000 0.000 0.281 101 L C -0.872 176.245 176.870 0.411 0.000 1.014 101 L CA -0.338 54.775 54.840 0.455 0.000 0.815 101 L CB 1.437 43.740 42.059 0.407 0.000 1.247 101 L HN 0.493 nan 8.230 nan 0.000 0.421 102 R N 4.264 124.883 120.500 0.198 0.000 2.534 102 R HA 0.758 5.098 4.340 -0.000 0.000 0.301 102 R C -1.946 174.241 176.300 -0.189 0.000 0.961 102 R CA -0.657 55.358 56.100 -0.143 0.000 0.871 102 R CB 1.817 31.757 30.300 -0.600 0.000 1.170 102 R HN 0.565 nan 8.270 nan 0.000 0.446 103 V N 4.094 123.875 119.914 -0.223 0.000 2.417 103 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 103 V C -0.411 175.461 176.094 -0.371 0.000 1.024 103 V CA -0.635 61.487 62.300 -0.296 0.000 0.861 103 V CB 1.686 33.298 31.823 -0.351 0.000 0.985 103 V HN 0.821 nan 8.190 nan 0.000 0.436 104 E N 4.474 124.463 120.200 -0.353 0.000 2.199 104 E HA 0.665 5.015 4.350 -0.000 0.000 0.269 104 E C -1.624 174.662 176.600 -0.525 0.000 0.899 104 E CA -0.898 55.300 56.400 -0.337 0.000 0.772 104 E CB 2.463 32.083 29.700 -0.133 0.000 1.155 104 E HN 0.238 nan 8.360 nan 0.000 0.408 105 L N 2.116 122.920 121.223 -0.699 0.000 2.436 105 L HA 0.363 4.703 4.340 -0.000 0.000 0.268 105 L C -0.679 175.874 176.870 -0.527 0.000 0.974 105 L CA -0.407 53.964 54.840 -0.781 0.000 0.826 105 L CB 1.817 43.144 42.059 -1.221 0.000 1.291 105 L HN 0.598 nan 8.230 nan 0.000 0.406 106 E N 1.842 121.872 120.200 -0.283 0.000 2.218 106 E HA 0.397 4.747 4.350 -0.000 0.000 0.263 106 E C -1.268 175.319 176.600 -0.022 0.000 0.879 106 E CA -0.622 55.700 56.400 -0.130 0.000 0.762 106 E CB 1.797 31.421 29.700 -0.126 0.000 1.166 106 E HN 0.686 nan 8.360 nan 0.000 0.415 107 D N 2.267 122.645 120.400 -0.036 0.000 2.451 107 D HA 0.041 4.681 4.640 -0.000 0.000 0.259 107 D C 0.658 176.813 176.300 -0.242 0.000 1.201 107 D CA -0.352 53.507 54.000 -0.235 0.000 1.028 107 D CB 0.261 40.941 40.800 -0.200 0.000 1.095 107 D HN 0.354 nan 8.370 nan 0.000 0.539 108 F N -1.215 118.707 119.950 -0.047 0.000 2.451 108 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 108 F C 2.729 178.518 175.800 -0.019 0.000 1.101 108 F CA 1.323 59.303 58.000 -0.033 0.000 1.436 108 F CB -1.576 37.392 39.000 -0.053 0.000 1.074 108 F HN 0.609 nan 8.300 nan 0.000 0.553 109 N N -0.165 118.602 118.700 0.112 0.000 2.376 109 N HA 0.312 5.052 4.740 -0.000 0.000 0.177 109 N C 1.949 177.485 175.510 0.045 0.000 1.024 109 N CA 0.968 54.058 53.050 0.068 0.000 0.893 109 N CB -0.506 38.005 38.487 0.039 0.000 0.980 109 N HN 0.340 nan 8.380 nan 0.000 0.439 110 G N -0.756 108.058 108.800 0.024 0.000 2.192 110 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.193 110 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.193 110 G C -0.339 174.554 174.900 -0.012 0.000 0.999 110 G CA 0.026 45.132 45.100 0.010 0.000 0.659 110 G HN 0.694 nan 8.290 nan 0.000 0.503 111 N N 0.899 119.587 118.700 -0.020 0.000 2.513 111 N HA 0.541 5.281 4.740 -0.000 0.000 0.268 111 N C 0.396 175.847 175.510 -0.099 0.000 1.180 111 N CA 0.229 53.258 53.050 -0.036 0.000 0.948 111 N CB 0.453 38.926 38.487 -0.022 0.000 1.083 111 N HN 0.367 nan 8.380 nan 0.000 0.455 112 R N 0.840 121.252 120.500 -0.148 0.000 2.514 112 R HA 0.529 4.869 4.340 -0.000 0.000 0.301 112 R C -0.393 175.509 176.300 -0.665 0.000 0.962 112 R CA -0.747 55.118 56.100 -0.391 0.000 0.882 112 R CB 1.402 31.539 30.300 -0.271 0.000 1.143 112 R HN 0.650 nan 8.270 nan 0.000 0.452 113 T N -0.898 113.049 114.554 -1.012 0.000 2.887 113 T HA 0.780 5.130 4.350 -0.000 0.000 0.292 113 T C -0.646 173.270 174.700 -1.306 0.000 1.087 113 T CA -0.780 60.786 62.100 -0.890 0.000 1.009 113 T CB 1.294 69.960 68.868 -0.336 0.000 1.203 113 T HN 0.353 nan 8.240 nan 0.000 0.518 114 F N -0.900 118.932 119.950 -0.197 0.000 2.668 114 F HA 0.791 5.318 4.527 -0.000 0.000 0.309 114 F C -0.362 175.288 175.800 -0.250 0.000 1.117 114 F CA -1.159 56.657 58.000 -0.307 0.000 0.951 114 F CB 1.974 40.840 39.000 -0.223 0.000 1.323 114 F HN 1.046 nan 8.300 nan 0.000 0.451 115 A N 0.536 123.215 122.820 -0.234 0.000 2.520 115 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 115 A C -2.077 175.323 177.584 -0.307 0.000 1.051 115 A CA -0.651 51.401 52.037 0.024 0.000 0.690 115 A CB 1.062 20.319 19.000 0.430 0.000 1.281 115 A HN 0.873 nan 8.150 nan 0.000 0.402 116 H N -0.120 118.903 119.070 -0.077 0.000 2.667 116 H HA 0.632 5.188 4.556 -0.000 0.000 0.353 116 H C -1.719 173.449 175.328 -0.267 0.000 1.072 116 H CA -0.271 55.738 56.048 -0.065 0.000 1.214 116 H CB 1.329 31.031 29.762 -0.099 0.000 1.600 116 H HN 0.612 nan 8.280 nan 0.000 0.527 117 Y N 0.030 120.510 120.300 0.300 0.000 2.446 117 Y HA 0.460 5.010 4.550 -0.000 0.000 0.345 117 Y C 1.080 177.126 175.900 0.243 0.000 0.984 117 Y CA -0.883 57.387 58.100 0.283 0.000 1.058 117 Y CB 2.038 40.703 38.460 0.341 0.000 1.220 117 Y HN 0.817 nan 8.280 nan 0.000 0.455 118 A N 1.315 124.321 122.820 0.310 0.000 1.902 118 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 118 A C 0.927 178.655 177.584 0.241 0.000 1.181 118 A CA 2.057 54.225 52.037 0.218 0.000 0.623 118 A CB -0.586 18.503 19.000 0.149 0.000 0.818 118 A HN 0.726 nan 8.150 nan 0.000 0.443 119 T N -5.209 109.506 114.554 0.268 0.000 2.896 119 T HA 0.599 4.949 4.350 -0.000 0.000 0.297 119 T C -1.042 173.843 174.700 0.307 0.000 1.108 119 T CA -0.602 61.660 62.100 0.271 0.000 1.004 119 T CB 1.647 70.626 68.868 0.184 0.000 1.159 119 T HN 0.598 nan 8.240 nan 0.000 0.499 120 F N 1.201 121.223 119.950 0.120 0.000 2.573 120 F HA 0.755 5.282 4.527 -0.000 0.000 0.316 120 F C -0.708 175.053 175.800 -0.064 0.000 1.148 120 F CA -0.718 57.282 58.000 0.001 0.000 0.940 120 F CB 1.550 40.563 39.000 0.020 0.000 1.214 120 F HN 0.983 nan 8.300 nan 0.000 0.448 121 R N 7.407 127.584 120.500 -0.538 0.000 2.604 121 R HA 0.582 4.921 4.340 -0.000 0.000 0.270 121 R C -2.395 173.591 176.300 -0.523 0.000 1.052 121 R CA -0.721 55.159 56.100 -0.366 0.000 0.902 121 R CB 1.875 32.097 30.300 -0.130 0.000 1.233 121 R HN 0.834 nan 8.270 nan 0.000 0.455 122 L N 4.645 125.699 121.223 -0.281 0.000 2.307 122 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 122 L C -0.187 176.777 176.870 0.157 0.000 1.023 122 L CA -1.171 53.613 54.840 -0.093 0.000 0.810 122 L CB 1.534 43.619 42.059 0.043 0.000 1.231 122 L HN 0.516 nan 8.230 nan 0.000 0.423 123 L N 1.786 123.059 121.223 0.083 0.000 2.475 123 L HA 0.341 4.681 4.340 -0.000 0.000 0.250 123 L C 1.137 177.824 176.870 -0.305 0.000 1.224 123 L CA 0.500 55.360 54.840 0.033 0.000 0.821 123 L CB 0.261 42.296 42.059 -0.039 0.000 1.141 123 L HN 0.620 nan 8.230 nan 0.000 0.494 124 G N -0.820 107.589 108.800 -0.652 0.000 2.651 124 G HA2 0.106 4.066 3.960 -0.000 0.000 0.260 124 G HA3 0.106 4.066 3.960 -0.000 0.000 0.260 124 G C 0.661 175.018 174.900 -0.903 0.000 1.216 124 G CA -0.196 44.251 45.100 -1.088 0.000 0.913 124 G HN 0.771 nan 8.290 nan 0.000 0.535 125 E N -0.999 118.588 120.200 -1.021 0.000 2.160 125 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 125 E C 2.396 178.726 176.600 -0.450 0.000 0.991 125 E CA 1.012 56.857 56.400 -0.926 0.000 0.810 125 E CB -0.029 29.443 29.700 -0.380 0.000 0.742 125 E HN 0.241 nan 8.360 nan 0.000 0.466 126 V N 1.356 121.044 119.914 -0.377 0.000 2.469 126 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 126 V C 0.751 176.539 176.094 -0.511 0.000 1.064 126 V CA 2.209 64.309 62.300 -0.333 0.000 1.066 126 V CB -0.150 31.543 31.823 -0.217 0.000 0.667 126 V HN 0.264 nan 8.190 nan 0.000 0.461 127 D N -1.188 118.927 120.400 -0.475 0.000 2.358 127 D HA 0.156 4.796 4.640 -0.000 0.000 0.224 127 D C 0.448 176.524 176.300 -0.374 0.000 1.123 127 D CA 0.142 53.874 54.000 -0.446 0.000 0.833 127 D CB -0.382 40.280 40.800 -0.231 0.000 0.946 127 D HN 0.776 nan 8.370 nan 0.000 0.505 128 H N -1.283 117.683 119.070 -0.173 0.000 2.899 128 H HA -0.253 4.303 4.556 -0.000 0.000 0.282 128 H C -0.401 175.132 175.328 0.342 0.000 1.198 128 H CA 0.230 56.315 56.048 0.062 0.000 1.140 128 H CB -2.456 27.160 29.762 -0.244 0.000 1.317 128 H HN 0.111 nan 8.280 nan 0.000 0.375 129 Y N -1.958 118.477 120.300 0.225 0.000 3.589 129 Y HA -0.324 4.226 4.550 -0.000 0.000 0.218 129 Y C 1.274 177.355 175.900 0.302 0.000 1.234 129 Y CA 1.148 59.338 58.100 0.150 0.000 1.576 129 Y CB -1.850 36.635 38.460 0.041 0.000 1.487 129 Y HN 0.717 nan 8.280 nan 0.000 0.616 130 Q N 0.738 120.724 119.800 0.311 0.000 2.304 130 Q HA 0.175 4.515 4.340 -0.000 0.000 0.301 130 Q C 0.066 176.076 176.000 0.017 0.000 1.063 130 Q CA -0.323 55.623 55.803 0.238 0.000 0.947 130 Q CB 0.437 29.237 28.738 0.104 0.000 1.201 130 Q HN 0.418 nan 8.270 nan 0.000 0.389 131 L N 4.056 125.134 121.223 -0.240 0.000 2.360 131 L HA 0.403 4.742 4.340 -0.000 0.000 0.276 131 L C -0.975 175.643 176.870 -0.420 0.000 1.121 131 L CA 0.529 54.955 54.840 -0.689 0.000 0.845 131 L CB 0.815 42.110 42.059 -1.272 0.000 1.143 131 L HN 0.650 nan 8.230 nan 0.000 0.452 132 A N 6.321 128.877 122.820 -0.440 0.000 2.285 132 A HA 0.641 4.961 4.320 -0.000 0.000 0.310 132 A C -1.238 176.178 177.584 -0.280 0.000 1.266 132 A CA -0.486 51.390 52.037 -0.268 0.000 0.832 132 A CB 0.580 19.481 19.000 -0.165 0.000 1.163 132 A HN 0.675 nan 8.150 nan 0.000 0.499 133 L N 2.863 123.979 121.223 -0.178 0.000 2.362 133 L HA 0.763 5.102 4.340 -0.000 0.000 0.275 133 L C 0.713 177.622 176.870 0.065 0.000 0.998 133 L CA 0.135 54.927 54.840 -0.079 0.000 0.820 133 L CB 1.842 43.821 42.059 -0.133 0.000 1.270 133 L HN 0.732 nan 8.230 nan 0.000 0.415 134 G N 2.339 111.234 108.800 0.158 0.000 2.621 134 G HA2 0.482 4.442 3.960 -0.000 0.000 0.271 134 G HA3 0.482 4.442 3.960 -0.000 0.000 0.271 134 G C -0.505 174.575 174.900 0.301 0.000 1.236 134 G CA -0.057 45.161 45.100 0.198 0.000 0.958 134 G HN 0.839 nan 8.290 nan 0.000 0.512 135 K N -0.592 119.956 120.400 0.247 0.000 2.355 135 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 135 K C -0.110 176.681 176.600 0.318 0.000 1.003 135 K CA -0.675 55.781 56.287 0.281 0.000 0.957 135 K CB 0.215 32.825 32.500 0.183 0.000 0.939 135 K HN 0.589 nan 8.250 nan 0.000 0.482 136 F N 2.437 122.475 119.950 0.147 0.000 2.578 136 F HA 0.167 4.694 4.527 -0.000 0.000 0.376 136 F C 1.567 177.337 175.800 -0.051 0.000 1.085 136 F CA 0.865 58.772 58.000 -0.156 0.000 1.260 136 F CB 0.827 39.761 39.000 -0.110 0.000 1.095 136 F HN 0.586 nan 8.300 nan 0.000 0.573 137 S N 2.654 117.934 115.700 -0.701 0.000 2.545 137 S HA 0.239 4.709 4.470 -0.000 0.000 0.232 137 S C 0.135 174.362 174.600 -0.621 0.000 1.070 137 S CA 0.329 58.259 58.200 -0.450 0.000 0.923 137 S CB -0.004 63.052 63.200 -0.239 0.000 0.806 137 S HN 0.798 nan 8.310 nan 0.000 0.506 138 E N -1.112 118.458 120.200 -1.050 0.000 2.381 138 E HA 0.466 4.816 4.350 -0.000 0.000 0.281 138 E C -1.537 174.860 176.600 -0.338 0.000 1.151 138 E CA -0.296 55.760 56.400 -0.574 0.000 0.904 138 E CB 0.910 30.447 29.700 -0.272 0.000 1.234 138 E HN 0.676 nan 8.360 nan 0.000 0.427 139 G N 0.706 109.588 108.800 0.137 0.000 2.238 139 G HA2 0.159 4.119 3.960 -0.000 0.000 0.276 139 G HA3 0.159 4.119 3.960 -0.000 0.000 0.276 139 G C 0.184 175.315 174.900 0.386 0.000 1.744 139 G CA 0.069 45.394 45.100 0.375 0.000 0.912 139 G HN 0.574 nan 8.290 nan 0.000 0.744 140 T N -1.016 113.715 114.554 0.295 0.000 3.072 140 T HA 0.235 4.585 4.350 -0.000 0.000 0.266 140 T C 2.284 177.087 174.700 0.172 0.000 1.127 140 T CA 1.905 64.133 62.100 0.214 0.000 1.107 140 T CB 0.267 69.245 68.868 0.183 0.000 0.910 140 T HN 1.461 nan 8.240 nan 0.000 0.513 141 A N 1.219 124.136 122.820 0.161 0.000 2.072 141 A HA 0.579 4.899 4.320 -0.000 0.000 0.216 141 A C 1.566 179.384 177.584 0.389 0.000 1.156 141 A CA 0.599 52.723 52.037 0.145 0.000 0.701 141 A CB -0.990 17.884 19.000 -0.211 0.000 0.816 141 A HN 1.343 nan 8.150 nan 0.000 0.458 142 G N -0.782 108.249 108.800 0.384 0.000 2.728 142 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.294 142 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.294 142 G C -0.907 174.020 174.900 0.045 0.000 1.342 142 G CA -0.054 45.170 45.100 0.207 0.000 0.866 142 G HN 0.525 nan 8.290 nan 0.000 0.534 143 D N -0.321 119.788 120.400 -0.484 0.000 2.412 143 D HA 0.638 5.278 4.640 -0.000 0.000 0.224 143 D C 0.723 176.881 176.300 -0.237 0.000 1.093 143 D CA 0.091 53.779 54.000 -0.520 0.000 0.850 143 D CB 0.781 41.047 40.800 -0.891 0.000 1.046 143 D HN 0.375 nan 8.370 nan 0.000 0.507 144 S N 3.140 118.593 115.700 -0.412 0.000 2.754 144 S HA 0.108 4.578 4.470 -0.000 0.000 0.247 144 S C 0.786 175.108 174.600 -0.464 0.000 1.031 144 S CA -0.382 57.381 58.200 -0.728 0.000 1.014 144 S CB 0.486 62.789 63.200 -1.495 0.000 0.918 144 S HN 0.436 nan 8.310 nan 0.000 0.519 145 L N 0.669 121.838 121.223 -0.090 0.000 2.717 145 L HA 0.420 4.759 4.340 -0.000 0.000 0.239 145 L C 1.861 178.790 176.870 0.098 0.000 1.086 145 L CA 0.924 55.813 54.840 0.082 0.000 0.897 145 L CB -0.510 41.509 42.059 -0.066 0.000 1.214 145 L HN 0.107 nan 8.230 nan 0.000 0.508 146 S N 0.241 116.023 115.700 0.136 0.000 2.374 146 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 146 S C 1.865 176.494 174.600 0.048 0.000 1.037 146 S CA 1.988 60.264 58.200 0.127 0.000 1.024 146 S CB -0.596 62.705 63.200 0.168 0.000 0.861 146 S HN 0.478 nan 8.310 nan 0.000 0.456 147 L N 1.512 122.736 121.223 0.001 0.000 2.129 147 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 147 L C 2.005 178.782 176.870 -0.154 0.000 1.087 147 L CA 1.863 56.642 54.840 -0.103 0.000 0.757 147 L CB -0.431 41.507 42.059 -0.202 0.000 0.896 147 L HN 0.397 nan 8.230 nan 0.000 0.434 148 H N -1.609 117.505 119.070 0.074 0.000 2.551 148 H HA 0.165 4.721 4.556 -0.000 0.000 0.266 148 H C 1.118 176.419 175.328 -0.045 0.000 0.964 148 H CA 0.543 56.642 56.048 0.084 0.000 1.180 148 H CB 0.066 29.924 29.762 0.160 0.000 1.408 148 H HN 0.342 nan 8.280 nan 0.000 0.563 149 S N -0.298 115.399 115.700 -0.005 0.000 2.549 149 S HA 0.240 4.709 4.470 -0.000 0.000 0.286 149 S C 1.367 175.941 174.600 -0.043 0.000 1.314 149 S CA 0.776 58.922 58.200 -0.090 0.000 1.062 149 S CB 0.146 63.313 63.200 -0.055 0.000 0.865 149 S HN 0.746 nan 8.310 nan 0.000 0.498 150 G N 4.217 112.974 108.800 -0.072 0.000 2.157 150 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 150 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 150 G C 0.008 174.933 174.900 0.043 0.000 0.979 150 G CA 0.167 45.257 45.100 -0.017 0.000 0.650 150 G HN 0.776 nan 8.290 nan 0.000 0.529 151 R N 0.973 121.523 120.500 0.083 0.000 2.604 151 R HA 0.531 4.871 4.340 -0.000 0.000 0.287 151 R C -2.330 174.172 176.300 0.337 0.000 0.970 151 R CA -1.939 54.283 56.100 0.204 0.000 0.946 151 R CB 1.842 32.300 30.300 0.263 0.000 1.127 151 R HN 0.117 nan 8.270 nan 0.000 0.473 152 P HA -0.043 nan 4.420 nan 0.000 0.272 152 P C -0.781 176.854 177.300 0.559 0.000 1.240 152 P CA -0.112 63.256 63.100 0.446 0.000 0.791 152 P CB 0.527 32.419 31.700 0.320 0.000 0.978 153 F N 0.755 120.950 119.950 0.409 0.000 2.389 153 F HA 0.349 4.876 4.527 -0.000 0.000 0.337 153 F C 0.295 176.319 175.800 0.372 0.000 1.112 153 F CA 0.830 58.868 58.000 0.064 0.000 1.192 153 F CB 0.812 39.763 39.000 -0.082 0.000 1.185 153 F HN 0.129 nan 8.300 nan 0.000 0.552 154 T N 3.343 117.702 114.554 -0.326 0.000 2.881 154 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 154 T C -0.520 174.010 174.700 -0.283 0.000 1.000 154 T CA -0.643 61.418 62.100 -0.064 0.000 0.978 154 T CB 1.400 70.310 68.868 0.070 0.000 0.997 154 T HN 0.764 nan 8.240 nan 0.000 0.443 155 T N -0.280 114.229 114.554 -0.075 0.000 2.858 155 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 155 T C 1.145 175.744 174.700 -0.169 0.000 1.052 155 T CA -0.864 61.124 62.100 -0.187 0.000 1.009 155 T CB 0.670 69.446 68.868 -0.154 0.000 1.241 155 T HN 0.570 nan 8.240 nan 0.000 0.542 156 Y N 0.764 120.950 120.300 -0.190 0.000 2.333 156 Y HA 0.020 4.569 4.550 -0.000 0.000 0.290 156 Y C 1.403 177.238 175.900 -0.110 0.000 1.144 156 Y CA 1.440 59.437 58.100 -0.172 0.000 1.228 156 Y CB -1.021 37.220 38.460 -0.365 0.000 0.985 156 Y HN 0.641 nan 8.280 nan 0.000 0.542 157 D N 0.363 120.653 120.400 -0.183 0.000 2.363 157 D HA 0.374 5.014 4.640 -0.000 0.000 0.214 157 D C 0.088 176.306 176.300 -0.137 0.000 1.093 157 D CA 0.370 54.335 54.000 -0.059 0.000 0.837 157 D CB 0.120 40.892 40.800 -0.047 0.000 0.948 157 D HN 0.389 nan 8.370 nan 0.000 0.507 158 A N 0.906 123.604 122.820 -0.205 0.000 2.679 158 A HA 0.331 4.651 4.320 -0.000 0.000 0.288 158 A C -1.506 175.672 177.584 -0.676 0.000 1.160 158 A CA -0.822 50.946 52.037 -0.449 0.000 0.763 158 A CB 0.862 19.550 19.000 -0.520 0.000 1.270 158 A HN -0.013 nan 8.150 nan 0.000 0.417 159 D N 1.513 121.551 120.400 -0.603 0.000 2.313 159 D HA 0.319 4.958 4.640 -0.000 0.000 0.239 159 D C 0.153 176.113 176.300 -0.566 0.000 1.142 159 D CA 0.105 53.843 54.000 -0.437 0.000 0.847 159 D CB 0.443 41.115 40.800 -0.214 0.000 1.082 159 D HN 0.539 nan 8.370 nan 0.000 0.480 160 H N 2.241 121.253 119.070 -0.097 0.000 2.767 160 H HA 0.162 4.718 4.556 -0.000 0.000 0.260 160 H C -0.213 175.117 175.328 0.004 0.000 1.172 160 H CA -0.436 55.544 56.048 -0.113 0.000 1.048 160 H CB 0.189 29.831 29.762 -0.200 0.000 1.697 160 H HN 0.486 nan 8.280 nan 0.000 0.606 161 D N 0.284 120.741 120.400 0.095 0.000 2.478 161 D HA 0.054 4.694 4.640 -0.000 0.000 0.269 161 D C 1.217 177.570 176.300 0.089 0.000 1.232 161 D CA -0.458 53.620 54.000 0.131 0.000 1.059 161 D CB 0.545 41.432 40.800 0.145 0.000 1.104 161 D HN -0.043 nan 8.370 nan 0.000 0.566 162 S N -2.124 113.630 115.700 0.089 0.000 2.582 162 S HA 0.209 4.679 4.470 -0.000 0.000 0.234 162 S C 0.376 174.995 174.600 0.032 0.000 0.961 162 S CA -0.600 57.635 58.200 0.058 0.000 0.953 162 S CB -0.629 62.607 63.200 0.060 0.000 0.800 162 S HN 0.463 nan 8.310 nan 0.000 0.471 163 S N 1.132 116.845 115.700 0.020 0.000 2.608 163 S HA 0.381 4.851 4.470 -0.000 0.000 0.291 163 S C 0.926 175.520 174.600 -0.010 0.000 1.146 163 S CA -0.606 57.592 58.200 -0.004 0.000 1.043 163 S CB 1.165 64.349 63.200 -0.027 0.000 1.037 163 S HN 0.456 nan 8.310 nan 0.000 0.520 164 N N 2.564 121.257 118.700 -0.013 0.000 2.289 164 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 164 N C 0.406 175.903 175.510 -0.022 0.000 1.016 164 N CA 1.178 54.220 53.050 -0.014 0.000 0.872 164 N CB 0.121 38.601 38.487 -0.012 0.000 0.973 164 N HN 0.416 nan 8.380 nan 0.000 0.433 165 S N -0.739 114.943 115.700 -0.029 0.000 2.748 165 S HA 0.239 4.709 4.470 -0.000 0.000 0.299 165 S C -0.562 174.009 174.600 -0.048 0.000 1.119 165 S CA -0.838 57.342 58.200 -0.034 0.000 0.997 165 S CB 0.813 63.993 63.200 -0.034 0.000 1.223 165 S HN 0.263 nan 8.310 nan 0.000 0.541 166 N N 0.442 119.112 118.700 -0.050 0.000 2.462 166 N HA 0.195 4.935 4.740 -0.000 0.000 0.242 166 N C 0.588 176.029 175.510 -0.114 0.000 1.010 166 N CA -0.297 52.716 53.050 -0.062 0.000 0.939 166 N CB 0.294 38.764 38.487 -0.027 0.000 1.127 166 N HN 0.506 nan 8.380 nan 0.000 0.509 167 c N 2.473 120.955 118.600 -0.196 0.000 2.403 167 c HA -0.150 4.420 4.570 -0.000 0.000 0.277 167 c C 2.531 176.285 174.090 -0.560 0.000 1.248 167 c CA 1.342 57.407 56.329 -0.440 0.000 1.762 167 c CB -1.263 40.879 42.510 -0.614 0.000 2.014 167 c HN 0.851 nan 8.230 nan 0.000 0.486 168 A N -0.144 122.484 122.820 -0.320 0.000 1.933 168 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 168 A C 2.263 179.949 177.584 0.169 0.000 1.175 168 A CA 2.106 54.120 52.037 -0.038 0.000 0.628 168 A CB -0.555 18.508 19.000 0.103 0.000 0.814 168 A HN 0.390 nan 8.150 nan 0.000 0.444 169 V N 0.170 120.167 119.914 0.140 0.000 2.323 169 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 169 V C 2.413 178.535 176.094 0.047 0.000 1.041 169 V CA 1.813 64.230 62.300 0.195 0.000 1.025 169 V CB -0.654 31.261 31.823 0.153 0.000 0.656 169 V HN 0.568 nan 8.190 nan 0.000 0.451 170 I N 0.949 121.489 120.570 -0.050 0.000 2.163 170 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 170 I C 2.182 178.238 176.117 -0.102 0.000 1.085 170 I CA 2.128 63.377 61.300 -0.085 0.000 1.347 170 I CB -0.410 37.490 38.000 -0.167 0.000 1.044 170 I HN 0.404 nan 8.210 nan 0.000 0.408 171 V N -3.449 116.337 119.914 -0.213 0.000 3.621 171 V HA 0.131 4.251 4.120 -0.000 0.000 0.285 171 V C 0.905 177.050 176.094 0.086 0.000 1.346 171 V CA -0.068 62.144 62.300 -0.148 0.000 1.104 171 V CB -0.798 30.849 31.823 -0.294 0.000 0.913 171 V HN 0.567 nan 8.190 nan 0.000 0.432 172 H N 0.325 119.355 119.070 -0.067 0.000 2.847 172 H HA -0.113 4.443 4.556 -0.000 0.000 0.336 172 H C 0.334 175.762 175.328 0.167 0.000 1.221 172 H CA 0.813 56.775 56.048 -0.144 0.000 1.162 172 H CB -1.027 28.525 29.762 -0.350 0.000 1.566 172 H HN 0.880 nan 8.280 nan 0.000 0.430 173 G N -0.583 108.400 108.800 0.306 0.000 2.650 173 G HA2 0.771 4.731 3.960 -0.000 0.000 0.310 173 G HA3 0.771 4.731 3.960 -0.000 0.000 0.310 173 G C -1.730 173.295 174.900 0.210 0.000 1.270 173 G CA -0.113 45.156 45.100 0.281 0.000 0.810 173 G HN 0.788 nan 8.290 nan 0.000 0.493 174 A N -1.051 121.732 122.820 -0.061 0.000 2.488 174 A HA 0.834 5.154 4.320 -0.000 0.000 0.298 174 A C -1.434 175.567 177.584 -0.972 0.000 1.044 174 A CA -0.354 51.309 52.037 -0.624 0.000 0.693 174 A CB 1.227 19.465 19.000 -1.270 0.000 1.272 174 A HN 1.386 nan 8.150 nan 0.000 0.402 175 W N 1.731 121.824 121.300 -2.010 0.000 2.900 175 W HA 0.266 4.926 4.660 -0.000 0.000 0.382 175 W C -1.393 174.187 176.519 -1.565 0.000 1.108 175 W CA -0.698 55.519 57.345 -1.881 0.000 1.132 175 W CB 0.662 29.052 29.460 -1.783 0.000 1.474 175 W HN 0.745 nan 8.180 nan 0.000 0.566 176 W N 4.010 124.906 121.300 -0.675 0.000 1.496 176 W HA 0.169 4.829 4.660 -0.000 0.000 0.422 176 W C -0.639 175.982 176.519 0.170 0.000 0.638 176 W CA -0.272 56.966 57.345 -0.179 0.000 2.105 176 W CB -1.121 28.262 29.460 -0.129 0.000 1.639 176 W HN 0.024 nan 8.180 nan 0.000 0.304 177 Y N 0.893 121.383 120.300 0.317 0.000 2.480 177 Y HA 0.139 4.689 4.550 -0.000 0.000 0.338 177 Y C 1.111 177.193 175.900 0.302 0.000 1.220 177 Y CA 0.446 58.776 58.100 0.383 0.000 1.430 177 Y CB 0.508 39.073 38.460 0.176 0.000 1.311 177 Y HN 0.233 nan 8.280 nan 0.000 0.575 178 A N 1.316 124.405 122.820 0.447 0.000 2.930 178 A HA 0.398 4.718 4.320 -0.000 0.000 0.213 178 A C 0.388 178.060 177.584 0.147 0.000 2.276 178 A CA 0.606 52.767 52.037 0.207 0.000 1.182 178 A CB -0.215 18.828 19.000 0.072 0.000 1.301 178 A HN 0.521 nan 8.150 nan 0.000 0.481 179 S N -2.207 113.545 115.700 0.086 0.000 2.680 179 S HA 0.346 4.816 4.470 -0.000 0.000 0.153 179 S C -0.317 174.263 174.600 -0.033 0.000 1.224 179 S CA -0.086 58.123 58.200 0.016 0.000 1.197 179 S CB -0.165 63.038 63.200 0.005 0.000 1.634 179 S HN 0.516 nan 8.310 nan 0.000 0.422 180 c N 1.154 119.716 118.600 -0.063 0.000 2.426 180 c HA 0.553 5.123 4.570 -0.000 0.000 0.436 180 c C -0.219 174.088 174.090 0.362 0.000 1.380 180 c CA 0.007 56.357 56.329 0.034 0.000 2.446 180 c CB -0.300 42.096 42.510 -0.190 0.000 2.794 180 c HN 0.853 nan 8.230 nan 0.000 0.559 181 Y N -1.725 118.702 120.300 0.212 0.000 2.624 181 Y HA 0.605 5.155 4.550 -0.000 0.000 0.334 181 Y C 0.303 176.356 175.900 0.256 0.000 1.155 181 Y CA -1.119 57.228 58.100 0.412 0.000 1.046 181 Y CB 0.469 39.184 38.460 0.425 0.000 1.316 181 Y HN -0.260 nan 8.280 nan 0.000 0.457 182 R N 0.924 121.826 120.500 0.670 0.000 2.254 182 R HA 0.255 4.595 4.340 -0.000 0.000 0.193 182 R C -0.439 176.052 176.300 0.318 0.000 0.929 182 R CA 0.829 57.144 56.100 0.359 0.000 1.038 182 R CB 0.611 30.979 30.300 0.113 0.000 1.009 182 R HN 0.795 nan 8.270 nan 0.000 0.512 183 S N 0.038 115.929 115.700 0.320 0.000 2.569 183 S HA 0.457 4.927 4.470 -0.000 0.000 0.280 183 S C -0.625 173.390 174.600 -0.976 0.000 1.111 183 S CA -0.884 57.222 58.200 -0.156 0.000 0.887 183 S CB 2.297 65.438 63.200 -0.098 0.000 1.095 183 S HN 0.031 nan 8.310 nan 0.000 0.476 184 N N 0.750 118.768 118.700 -1.137 0.000 2.651 184 N HA 0.295 5.035 4.740 -0.000 0.000 0.277 184 N C -0.071 174.865 175.510 -0.957 0.000 1.787 184 N CA -0.200 51.977 53.050 -1.455 0.000 0.818 184 N CB -0.165 37.375 38.487 -1.580 0.000 1.316 184 N HN 0.677 nan 8.380 nan 0.000 0.503 185 L N -0.652 119.893 121.223 -1.130 0.000 2.478 185 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 185 L C 0.647 177.363 176.870 -0.257 0.000 1.140 185 L CA 0.499 55.081 54.840 -0.430 0.000 0.842 185 L CB -0.027 41.970 42.059 -0.103 0.000 0.953 185 L HN 0.246 nan 8.230 nan 0.000 0.452 186 N N 0.460 119.009 118.700 -0.252 0.000 2.276 186 N HA 0.093 4.833 4.740 -0.000 0.000 0.212 186 N C 0.802 176.335 175.510 0.039 0.000 1.127 186 N CA 0.125 53.198 53.050 0.038 0.000 0.834 186 N CB 0.410 39.076 38.487 0.299 0.000 1.014 186 N HN 0.172 nan 8.380 nan 0.000 0.491 187 G N -0.051 108.687 108.800 -0.103 0.000 2.553 187 G HA2 0.129 4.089 3.960 -0.000 0.000 0.278 187 G HA3 0.129 4.089 3.960 -0.000 0.000 0.278 187 G C 0.007 174.958 174.900 0.084 0.000 1.349 187 G CA -0.532 44.565 45.100 -0.004 0.000 1.037 187 G HN 0.167 nan 8.290 nan 0.000 0.508 188 R N -0.672 119.890 120.500 0.104 0.000 2.347 188 R HA 0.144 4.484 4.340 -0.000 0.000 0.304 188 R C -0.754 175.634 176.300 0.146 0.000 1.072 188 R CA -0.464 55.690 56.100 0.089 0.000 0.980 188 R CB 0.150 30.319 30.300 -0.218 0.000 0.986 188 R HN 0.533 nan 8.270 nan 0.000 0.448 189 Y N 2.624 122.994 120.300 0.118 0.000 2.497 189 Y HA 0.211 4.761 4.550 -0.000 0.000 0.334 189 Y C -0.396 175.671 175.900 0.278 0.000 1.199 189 Y CA 0.590 58.784 58.100 0.156 0.000 1.425 189 Y CB 0.893 39.426 38.460 0.121 0.000 1.291 189 Y HN 0.692 nan 8.280 nan 0.000 0.562 190 A N 4.505 127.093 122.820 -0.387 0.000 2.398 190 A HA 0.499 4.819 4.320 -0.000 0.000 0.301 190 A C 0.176 177.603 177.584 -0.261 0.000 1.041 190 A CA -0.242 51.691 52.037 -0.172 0.000 0.711 190 A CB 0.788 19.695 19.000 -0.156 0.000 1.240 190 A HN 0.987 nan 8.150 nan 0.000 0.420 191 V N 0.170 120.046 119.914 -0.063 0.000 3.041 191 V HA 0.239 4.359 4.120 -0.000 0.000 0.260 191 V C 0.732 176.560 176.094 -0.443 0.000 1.105 191 V CA 1.536 63.834 62.300 -0.004 0.000 1.125 191 V CB -1.577 30.285 31.823 0.065 0.000 0.730 191 V HN 1.419 nan 8.190 nan 0.000 0.479 192 S N -1.172 114.067 115.700 -0.768 0.000 2.757 192 S HA 0.426 4.895 4.470 -0.000 0.000 0.285 192 S C 0.176 174.223 174.600 -0.922 0.000 1.196 192 S CA 0.058 57.456 58.200 -1.336 0.000 0.856 192 S CB 1.799 64.609 63.200 -0.650 0.000 1.212 192 S HN 0.224 nan 8.310 nan 0.000 0.516 193 E N -0.421 119.263 120.200 -0.860 0.000 2.526 193 E HA 0.361 4.711 4.350 -0.000 0.000 0.208 193 E C 1.628 178.090 176.600 -0.229 0.000 0.997 193 E CA 0.391 56.582 56.400 -0.348 0.000 0.961 193 E CB -0.015 29.650 29.700 -0.059 0.000 1.030 193 E HN 0.697 nan 8.360 nan 0.000 0.483 194 A N 0.929 123.607 122.820 -0.238 0.000 1.978 194 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 194 A C 2.180 179.637 177.584 -0.211 0.000 1.170 194 A CA 1.647 53.570 52.037 -0.189 0.000 0.636 194 A CB -0.359 18.541 19.000 -0.166 0.000 0.810 194 A HN 0.306 nan 8.150 nan 0.000 0.448 195 A N -0.923 121.737 122.820 -0.267 0.000 2.275 195 A HA 0.620 4.940 4.320 -0.000 0.000 0.212 195 A C 1.203 178.525 177.584 -0.437 0.000 1.201 195 A CA 0.575 52.436 52.037 -0.293 0.000 0.843 195 A CB -0.783 18.070 19.000 -0.246 0.000 0.873 195 A HN 0.991 nan 8.150 nan 0.000 0.492 196 A N 1.315 123.927 122.820 -0.345 0.000 2.540 196 A HA 0.386 4.706 4.320 -0.000 0.000 0.239 196 A C 0.188 177.531 177.584 -0.403 0.000 1.061 196 A CA -0.037 51.802 52.037 -0.331 0.000 0.758 196 A CB -0.202 18.688 19.000 -0.183 0.000 0.991 196 A HN 0.603 nan 8.150 nan 0.000 0.502 197 H N 1.875 120.890 119.070 -0.092 0.000 2.508 197 H HA 0.198 4.754 4.556 -0.000 0.000 0.358 197 H C 0.486 175.729 175.328 -0.142 0.000 1.212 197 H CA -0.709 55.278 56.048 -0.101 0.000 1.356 197 H CB 0.692 30.415 29.762 -0.065 0.000 1.525 197 H HN 0.635 nan 8.280 nan 0.000 0.578 198 K N 0.999 121.352 120.400 -0.079 0.000 2.097 198 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 198 K C -0.002 176.371 176.600 -0.379 0.000 1.049 198 K CA 1.349 57.447 56.287 -0.315 0.000 0.933 198 K CB -0.083 32.141 32.500 -0.460 0.000 0.717 198 K HN 0.433 nan 8.250 nan 0.000 0.442 199 Y N -0.358 119.992 120.300 0.084 0.000 2.328 199 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 199 Y C 0.823 176.800 175.900 0.129 0.000 0.958 199 Y CA -0.753 57.442 58.100 0.159 0.000 1.167 199 Y CB 1.942 40.517 38.460 0.191 0.000 1.151 199 Y HN -0.002 nan 8.280 nan 0.000 0.470 200 G N 1.663 110.623 108.800 0.267 0.000 3.166 200 G HA2 0.484 4.444 3.960 -0.000 0.000 0.267 200 G HA3 0.484 4.444 3.960 -0.000 0.000 0.267 200 G C -0.932 173.995 174.900 0.045 0.000 1.256 200 G CA -1.067 44.125 45.100 0.153 0.000 0.859 200 G HN 0.485 nan 8.290 nan 0.000 0.590 201 I N 2.329 122.909 120.570 0.017 0.000 2.455 201 I HA 0.149 4.318 4.170 -0.000 0.000 0.303 201 I C -0.740 175.434 176.117 0.095 0.000 1.180 201 I CA 0.200 61.486 61.300 -0.023 0.000 1.469 201 I CB -0.392 37.588 38.000 -0.033 0.000 1.480 201 I HN 0.071 nan 8.210 nan 0.000 0.669 202 D N 5.069 125.510 120.400 0.069 0.000 2.342 202 D HA 0.330 4.970 4.640 -0.000 0.000 0.243 202 D C -1.089 175.431 176.300 0.367 0.000 1.019 202 D CA -0.290 53.862 54.000 0.253 0.000 0.864 202 D CB 2.497 43.475 40.800 0.297 0.000 1.315 202 D HN 0.394 nan 8.370 nan 0.000 0.468 203 W N 2.094 123.566 121.300 0.286 0.000 2.463 203 W HA 0.402 5.062 4.660 -0.000 0.000 0.316 203 W C 0.268 176.931 176.519 0.241 0.000 1.004 203 W CA -0.742 56.738 57.345 0.226 0.000 1.309 203 W CB 1.609 31.159 29.460 0.151 0.000 1.288 203 W HN 0.550 nan 8.180 nan 0.000 0.423 204 A N 2.788 125.655 122.820 0.079 0.000 1.908 204 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 204 A C 1.998 179.635 177.584 0.087 0.000 1.181 204 A CA 2.590 54.686 52.037 0.097 0.000 0.627 204 A CB -0.705 18.323 19.000 0.046 0.000 0.818 204 A HN 0.655 nan 8.150 nan 0.000 0.445 205 S N -1.117 114.597 115.700 0.024 0.000 2.561 205 S HA 0.276 4.746 4.470 -0.000 0.000 0.225 205 S C 1.455 176.192 174.600 0.227 0.000 0.977 205 S CA 0.749 59.003 58.200 0.090 0.000 0.926 205 S CB -0.243 62.972 63.200 0.025 0.000 0.769 205 S HN 0.652 nan 8.310 nan 0.000 0.533 206 G N 1.972 111.003 108.800 0.385 0.000 2.548 206 G HA2 0.209 4.169 3.960 -0.000 0.000 0.221 206 G HA3 0.209 4.169 3.960 -0.000 0.000 0.221 206 G C 1.334 176.380 174.900 0.244 0.000 1.796 206 G CA -0.477 44.861 45.100 0.397 0.000 0.889 206 G HN 0.361 nan 8.290 nan 0.000 0.599 207 R N 0.527 121.175 120.500 0.246 0.000 2.300 207 R HA 0.302 4.642 4.340 -0.000 0.000 0.199 207 R C 0.926 177.262 176.300 0.061 0.000 0.920 207 R CA 0.615 56.728 56.100 0.022 0.000 1.046 207 R CB 0.272 30.439 30.300 -0.221 0.000 0.984 207 R HN 0.661 nan 8.270 nan 0.000 0.493 208 G N 0.874 109.779 108.800 0.175 0.000 2.690 208 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 208 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 208 G C -0.349 174.702 174.900 0.253 0.000 1.277 208 G CA -0.822 44.397 45.100 0.198 0.000 0.799 208 G HN -0.007 nan 8.290 nan 0.000 0.613 209 V N 1.717 121.759 119.914 0.213 0.000 2.644 209 V HA 0.350 4.470 4.120 -0.000 0.000 0.305 209 V C 2.040 178.191 176.094 0.096 0.000 1.053 209 V CA 2.304 64.724 62.300 0.200 0.000 1.186 209 V CB 0.424 32.308 31.823 0.102 0.000 0.895 209 V HN 2.850 nan 8.190 nan 0.000 0.490 210 G N 3.638 112.461 108.800 0.038 0.000 2.176 210 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.253 210 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.253 210 G C 0.073 174.730 174.900 -0.405 0.000 0.979 210 G CA 0.092 45.073 45.100 -0.199 0.000 0.641 210 G HN 0.843 nan 8.290 nan 0.000 0.530 211 H N 1.039 120.103 119.070 -0.011 0.000 2.786 211 H HA 0.355 4.911 4.556 -0.000 0.000 0.284 211 H C -2.505 172.719 175.328 -0.174 0.000 1.104 211 H CA -1.089 54.917 56.048 -0.069 0.000 1.339 211 H CB 2.335 32.046 29.762 -0.085 0.000 1.427 211 H HN 0.300 nan 8.280 nan 0.000 0.497 212 P HA 0.220 nan 4.420 nan 0.000 0.284 212 P C -0.742 176.203 177.300 -0.593 0.000 1.292 212 P CA -0.556 62.437 63.100 -0.179 0.000 0.800 212 P CB 1.495 33.175 31.700 -0.034 0.000 1.188 213 Y N -1.219 118.864 120.300 -0.361 0.000 2.487 213 Y HA 0.433 4.983 4.550 -0.000 0.000 0.337 213 Y C 2.110 177.637 175.900 -0.620 0.000 1.076 213 Y CA -0.452 57.321 58.100 -0.546 0.000 1.115 213 Y CB 1.764 40.027 38.460 -0.329 0.000 1.235 213 Y HN 0.272 nan 8.280 nan 0.000 0.468 214 R N 0.854 121.026 120.500 -0.547 0.000 2.100 214 R HA 0.191 4.531 4.340 -0.000 0.000 0.220 214 R C -0.299 176.051 176.300 0.084 0.000 1.091 214 R CA 0.955 56.950 56.100 -0.175 0.000 0.986 214 R CB 0.346 30.620 30.300 -0.043 0.000 0.888 214 R HN 0.705 nan 8.270 nan 0.000 0.444 215 R N -0.292 120.201 120.500 -0.011 0.000 2.673 215 R HA 0.488 4.828 4.340 -0.000 0.000 0.281 215 R C -1.689 174.536 176.300 -0.125 0.000 0.991 215 R CA -0.765 55.322 56.100 -0.022 0.000 0.896 215 R CB 2.985 33.263 30.300 -0.037 0.000 1.201 215 R HN -0.102 nan 8.270 nan 0.000 0.457 216 V N 2.596 122.419 119.914 -0.152 0.000 2.932 216 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 216 V C -0.959 174.983 176.094 -0.253 0.000 1.147 216 V CA -0.924 61.232 62.300 -0.240 0.000 0.951 216 V CB 2.531 34.224 31.823 -0.216 0.000 1.031 216 V HN 0.721 nan 8.190 nan 0.000 0.426 217 R N 3.991 124.316 120.500 -0.292 0.000 2.725 217 R HA 0.825 5.164 4.340 -0.000 0.000 0.277 217 R C -1.290 174.794 176.300 -0.360 0.000 0.987 217 R CA -0.759 55.145 56.100 -0.327 0.000 0.901 217 R CB 2.483 32.608 30.300 -0.292 0.000 1.207 217 R HN 0.602 nan 8.270 nan 0.000 0.463 218 M N 3.412 122.713 119.600 -0.499 0.000 2.311 218 M HA 0.534 5.014 4.480 -0.000 0.000 0.325 218 M C -0.981 174.897 176.300 -0.704 0.000 1.061 218 M CA -0.388 54.532 55.300 -0.633 0.000 0.957 218 M CB 2.016 34.076 32.600 -0.901 0.000 1.646 218 M HN 0.410 nan 8.290 nan 0.000 0.434 219 M N 4.192 123.636 119.600 -0.260 0.000 2.446 219 M HA 0.666 5.146 4.480 -0.000 0.000 0.294 219 M C -1.374 175.191 176.300 0.441 0.000 1.158 219 M CA -0.614 54.743 55.300 0.094 0.000 0.899 219 M CB 2.472 35.077 32.600 0.008 0.000 1.687 219 M HN 0.587 nan 8.290 nan 0.000 0.455 220 L N 2.332 123.905 121.223 0.583 0.000 2.333 220 L HA 0.871 5.211 4.340 -0.000 0.000 0.269 220 L C -0.319 176.890 176.870 0.566 0.000 1.010 220 L CA -0.774 54.424 54.840 0.596 0.000 0.818 220 L CB 2.153 44.439 42.059 0.378 0.000 1.306 220 L HN 0.874 nan 8.230 nan 0.000 0.430 221 R N 0.000 120.693 120.500 0.322 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 221 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 221 R CB 0.000 29.946 30.300 -0.590 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535