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 2ian_1_K DATA FIRST_RESID 3 DATA SEQUENCE EEHVIIQAEF YLNPDQSGEF MFDFDGDEIF HVDMAKKETV WRLEEFGRFA DATA SEQUENCE SFEAQGALAN IAVDKANLEI MTKRSNYTPI TNVPPEVTVL TNSPVELREP DATA SEQUENCE NVLIcFIDKF TPPVVNVTWL RNGKPVTTGV SETVFLPRED HLFRKFHYLP DATA SEQUENCE FLPSTEDVYD cRVEHWGLDE PLLKHWEFD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.534 176.600 -0.110 0.000 1.382 3 E CA 0.000 56.361 56.400 -0.064 0.000 0.976 3 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 4 E N -0.635 119.482 120.200 -0.139 0.000 3.100 4 E HA 0.193 4.543 4.350 -0.000 0.000 0.191 4 E C -0.371 175.895 176.600 -0.556 0.000 1.097 4 E CA 0.109 56.342 56.400 -0.279 0.000 1.339 4 E CB 0.648 30.264 29.700 -0.139 0.000 1.330 4 E HN 0.386 nan 8.360 nan 0.000 0.511 5 H N -0.901 118.136 119.070 -0.056 0.000 3.016 5 H HA 0.543 5.099 4.556 -0.000 0.000 0.362 5 H C -1.414 173.816 175.328 -0.162 0.000 1.233 5 H CA -0.724 55.228 56.048 -0.159 0.000 1.124 5 H CB 2.017 31.727 29.762 -0.088 0.000 1.850 5 H HN -0.008 nan 8.280 nan 0.000 0.549 6 V N 3.221 123.048 119.914 -0.145 0.000 2.567 6 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 6 V C -0.063 175.976 176.094 -0.092 0.000 1.047 6 V CA -0.488 61.759 62.300 -0.088 0.000 0.880 6 V CB 1.785 33.559 31.823 -0.082 0.000 1.009 6 V HN 0.489 nan 8.190 nan 0.000 0.429 7 I N 5.864 126.467 120.570 0.056 0.000 2.331 7 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 7 I C -0.554 175.630 176.117 0.110 0.000 0.998 7 I CA -0.305 61.098 61.300 0.171 0.000 1.267 7 I CB 1.431 39.613 38.000 0.303 0.000 1.386 7 I HN 0.433 nan 8.210 nan 0.000 0.476 8 I N 6.221 126.824 120.570 0.054 0.000 2.418 8 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 8 I C -0.155 175.714 176.117 -0.414 0.000 1.008 8 I CA -0.537 60.699 61.300 -0.106 0.000 1.104 8 I CB 1.777 39.722 38.000 -0.092 0.000 1.264 8 I HN 0.575 nan 8.210 nan 0.000 0.438 9 Q N 6.047 125.465 119.800 -0.637 0.000 2.377 9 Q HA 0.576 4.916 4.340 -0.000 0.000 0.249 9 Q C -0.933 174.672 176.000 -0.659 0.000 1.005 9 Q CA -0.494 54.583 55.803 -1.209 0.000 0.912 9 Q CB 1.117 29.205 28.738 -1.083 0.000 1.223 9 Q HN 0.780 nan 8.270 nan 0.000 0.459 10 A N 5.034 127.469 122.820 -0.641 0.000 2.291 10 A HA 0.492 4.812 4.320 -0.000 0.000 0.311 10 A C -1.003 176.439 177.584 -0.237 0.000 1.224 10 A CA -0.596 51.258 52.037 -0.305 0.000 0.821 10 A CB 0.948 19.851 19.000 -0.163 0.000 1.172 10 A HN 0.816 nan 8.150 nan 0.000 0.494 11 E N 1.301 121.459 120.200 -0.069 0.000 2.222 11 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 11 E C -1.257 175.448 176.600 0.176 0.000 0.884 11 E CA -0.479 55.943 56.400 0.036 0.000 0.764 11 E CB 2.278 32.049 29.700 0.118 0.000 1.169 11 E HN 0.650 nan 8.360 nan 0.000 0.413 12 F N 0.546 120.576 119.950 0.133 0.000 2.620 12 F HA 0.696 5.223 4.527 0.000 0.000 0.320 12 F C -1.698 174.207 175.800 0.176 0.000 1.069 12 F CA -1.167 56.916 58.000 0.138 0.000 0.953 12 F CB 1.125 40.212 39.000 0.144 0.000 1.322 12 F HN 0.417 nan 8.300 nan 0.000 0.479 13 Y N 2.288 122.804 120.300 0.360 0.000 2.457 13 Y HA 0.680 5.230 4.550 0.000 0.000 0.343 13 Y C -1.992 174.071 175.900 0.272 0.000 0.994 13 Y CA -1.203 57.050 58.100 0.255 0.000 1.031 13 Y CB 2.059 40.586 38.460 0.111 0.000 1.246 13 Y HN 0.913 nan 8.280 nan 0.000 0.449 14 L N 6.364 127.528 121.223 -0.098 0.000 2.343 14 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 14 L C -1.679 175.164 176.870 -0.046 0.000 0.996 14 L CA -0.341 54.486 54.840 -0.022 0.000 0.831 14 L CB 1.037 43.066 42.059 -0.050 0.000 1.232 14 L HN 0.613 nan 8.230 nan 0.000 0.413 15 N N 5.903 124.654 118.700 0.084 0.000 2.446 15 N HA 0.608 5.348 4.740 -0.000 0.000 0.265 15 N C -2.125 173.412 175.510 0.046 0.000 0.975 15 N CA -1.151 51.959 53.050 0.100 0.000 0.928 15 N CB 1.951 40.535 38.487 0.162 0.000 1.160 15 N HN 0.462 nan 8.380 nan 0.000 0.495 16 P HA 0.285 nan 4.420 nan 0.000 0.326 16 P C -0.138 177.179 177.300 0.028 0.000 1.190 16 P CA 0.059 63.175 63.100 0.026 0.000 1.076 16 P CB 1.098 32.789 31.700 -0.015 0.000 1.454 17 D N 0.837 121.248 120.400 0.018 0.000 2.218 17 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 17 D C 0.266 176.557 176.300 -0.016 0.000 0.976 17 D CA 0.738 54.748 54.000 0.017 0.000 0.853 17 D CB -0.615 40.205 40.800 0.033 0.000 0.939 17 D HN 0.156 nan 8.370 nan 0.000 0.481 18 Q N -0.498 119.272 119.800 -0.049 0.000 2.453 18 Q HA -0.181 4.159 4.340 -0.000 0.000 0.330 18 Q C -0.787 175.050 176.000 -0.271 0.000 1.417 18 Q CA 0.306 56.064 55.803 -0.074 0.000 0.902 18 Q CB -1.877 26.936 28.738 0.126 0.000 1.154 18 Q HN 0.203 nan 8.270 nan 0.000 0.395 19 S N -0.670 114.722 115.700 -0.513 0.000 2.473 19 S HA 0.824 5.294 4.470 -0.000 0.000 0.307 19 S C -0.051 174.202 174.600 -0.578 0.000 1.094 19 S CA 0.110 58.105 58.200 -0.341 0.000 1.070 19 S CB 1.717 64.863 63.200 -0.089 0.000 1.019 19 S HN 0.481 nan 8.310 nan 0.000 0.480 20 G N 2.273 110.842 108.800 -0.386 0.000 2.563 20 G HA2 0.663 4.623 3.960 -0.000 0.000 0.302 20 G HA3 0.663 4.623 3.960 -0.000 0.000 0.302 20 G C -1.689 172.946 174.900 -0.443 0.000 1.301 20 G CA -0.484 44.407 45.100 -0.347 0.000 0.965 20 G HN 0.645 nan 8.290 nan 0.000 0.480 21 E N -0.196 119.589 120.200 -0.692 0.000 2.392 21 E HA 0.589 4.939 4.350 -0.000 0.000 0.279 21 E C -2.202 174.291 176.600 -0.178 0.000 0.964 21 E CA -0.791 55.316 56.400 -0.489 0.000 0.777 21 E CB 2.770 32.012 29.700 -0.764 0.000 1.249 21 E HN 0.343 nan 8.360 nan 0.000 0.449 22 F N 4.260 124.119 119.950 -0.151 0.000 2.574 22 F HA 0.573 5.100 4.527 -0.000 0.000 0.313 22 F C -1.473 174.265 175.800 -0.104 0.000 1.130 22 F CA -0.496 57.448 58.000 -0.094 0.000 0.936 22 F CB 1.302 40.301 39.000 -0.001 0.000 1.219 22 F HN 0.545 nan 8.300 nan 0.000 0.445 23 M N 4.259 123.414 119.600 -0.741 0.000 2.773 23 M HA 0.657 5.137 4.480 -0.000 0.000 0.270 23 M C -2.326 173.407 176.300 -0.946 0.000 1.238 23 M CA -0.664 54.245 55.300 -0.652 0.000 0.832 23 M CB 1.860 34.324 32.600 -0.227 0.000 1.672 23 M HN 0.363 nan 8.290 nan 0.000 0.480 24 F N 0.276 119.684 119.950 -0.905 0.000 2.546 24 F HA 0.666 5.193 4.527 0.000 0.000 0.320 24 F C -0.734 174.933 175.800 -0.222 0.000 1.076 24 F CA -0.077 57.582 58.000 -0.569 0.000 0.928 24 F CB 1.803 40.453 39.000 -0.583 0.000 1.189 24 F HN 0.698 nan 8.300 nan 0.000 0.465 25 D N 3.568 124.021 120.400 0.089 0.000 2.389 25 D HA 0.122 4.762 4.640 -0.000 0.000 0.256 25 D C -1.481 174.940 176.300 0.201 0.000 1.239 25 D CA -0.229 53.846 54.000 0.125 0.000 0.925 25 D CB 0.676 41.493 40.800 0.029 0.000 1.145 25 D HN 0.264 nan 8.370 nan 0.000 0.542 26 F N 3.084 123.113 119.950 0.131 0.000 2.424 26 F HA 0.181 4.708 4.527 -0.000 0.000 0.356 26 F C 0.685 176.554 175.800 0.115 0.000 1.110 26 F CA -0.296 57.771 58.000 0.111 0.000 1.161 26 F CB 0.517 39.564 39.000 0.079 0.000 1.115 26 F HN 0.201 nan 8.300 nan 0.000 0.507 27 D N 4.864 124.991 120.400 -0.454 0.000 2.702 27 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 27 D C 1.194 177.487 176.300 -0.012 0.000 1.164 27 D CA 1.700 55.537 54.000 -0.271 0.000 0.638 27 D CB -1.125 39.480 40.800 -0.324 0.000 1.041 27 D HN 1.147 nan 8.370 nan 0.000 0.422 28 G N -0.572 108.250 108.800 0.038 0.000 2.159 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.256 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.256 28 G C -0.179 174.824 174.900 0.173 0.000 0.977 28 G CA 0.307 45.472 45.100 0.109 0.000 0.652 28 G HN 0.484 nan 8.290 nan 0.000 0.531 29 D N 0.307 120.824 120.400 0.195 0.000 2.256 29 D HA 0.356 4.996 4.640 -0.000 0.000 0.246 29 D C 0.055 176.505 176.300 0.251 0.000 1.042 29 D CA -0.442 53.690 54.000 0.221 0.000 0.841 29 D CB 1.376 42.329 40.800 0.254 0.000 1.223 29 D HN 0.351 nan 8.370 nan 0.000 0.470 30 E N 2.196 122.532 120.200 0.228 0.000 2.366 30 E HA 0.038 4.388 4.350 -0.000 0.000 0.266 30 E C 0.791 177.599 176.600 0.347 0.000 1.015 30 E CA -0.070 56.468 56.400 0.230 0.000 0.906 30 E CB 0.723 30.548 29.700 0.210 0.000 0.979 30 E HN 0.434 nan 8.360 nan 0.000 0.443 31 I N 5.053 125.854 120.570 0.385 0.000 2.494 31 I HA 0.052 4.222 4.170 -0.000 0.000 0.250 31 I C 0.444 177.007 176.117 0.742 0.000 1.112 31 I CA 0.475 62.160 61.300 0.642 0.000 1.438 31 I CB 0.022 38.342 38.000 0.533 0.000 1.111 31 I HN 0.443 nan 8.210 nan 0.000 0.431 32 F N -0.172 119.910 119.950 0.220 0.000 2.769 32 F HA 0.435 4.962 4.527 0.000 0.000 0.313 32 F C -0.795 174.987 175.800 -0.030 0.000 1.146 32 F CA -1.274 56.701 58.000 -0.042 0.000 0.934 32 F CB 0.705 39.417 39.000 -0.481 0.000 1.283 32 F HN -0.055 nan 8.300 nan 0.000 0.443 33 H N -0.061 118.997 119.070 -0.021 0.000 2.896 33 H HA 0.884 5.440 4.556 0.000 0.000 0.318 33 H C -1.745 173.703 175.328 0.200 0.000 1.409 33 H CA -1.291 54.736 56.048 -0.035 0.000 1.328 33 H CB 1.612 31.380 29.762 0.009 0.000 1.940 33 H HN 0.642 nan 8.280 nan 0.000 0.665 34 V N 1.555 121.701 119.914 0.387 0.000 2.444 34 V HA 0.052 4.172 4.120 -0.000 0.000 0.294 34 V C -0.077 176.208 176.094 0.318 0.000 1.022 34 V CA -0.763 61.727 62.300 0.317 0.000 0.850 34 V CB 1.306 33.350 31.823 0.368 0.000 0.992 34 V HN 0.768 nan 8.190 nan 0.000 0.426 35 D N 5.368 125.915 120.400 0.245 0.000 2.358 35 D HA 0.083 4.723 4.640 -0.000 0.000 0.258 35 D C 0.871 177.254 176.300 0.139 0.000 1.223 35 D CA -0.343 53.788 54.000 0.219 0.000 0.886 35 D CB 1.318 42.221 40.800 0.172 0.000 1.120 35 D HN 0.308 nan 8.370 nan 0.000 0.482 36 M N 3.328 122.998 119.600 0.117 0.000 2.254 36 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 36 M C 1.987 178.329 176.300 0.069 0.000 1.066 36 M CA 0.632 55.983 55.300 0.084 0.000 1.123 36 M CB -1.223 31.417 32.600 0.068 0.000 1.388 36 M HN 0.518 nan 8.290 nan 0.000 0.425 37 A N 0.779 123.640 122.820 0.069 0.000 1.841 37 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 37 A C 2.130 179.746 177.584 0.054 0.000 1.195 37 A CA 1.572 53.644 52.037 0.058 0.000 0.611 37 A CB -0.450 18.584 19.000 0.057 0.000 0.835 37 A HN 0.458 nan 8.150 nan 0.000 0.443 38 K N -0.559 119.878 120.400 0.060 0.000 2.444 38 K HA 0.142 4.462 4.320 -0.000 0.000 0.193 38 K C -0.343 176.286 176.600 0.048 0.000 1.024 38 K CA 0.173 56.490 56.287 0.051 0.000 1.077 38 K CB 0.133 32.665 32.500 0.054 0.000 0.833 38 K HN 0.438 nan 8.250 nan 0.000 0.517 39 K N 1.844 122.278 120.400 0.055 0.000 3.071 39 K HA -0.238 4.082 4.320 -0.000 0.000 0.262 39 K C -1.096 175.532 176.600 0.046 0.000 0.977 39 K CA 1.072 57.389 56.287 0.048 0.000 0.721 39 K CB -1.726 30.792 32.500 0.030 0.000 1.293 39 K HN 0.502 nan 8.250 nan 0.000 0.475 40 E N -1.277 118.958 120.200 0.058 0.000 2.314 40 E HA 0.341 4.691 4.350 -0.000 0.000 0.272 40 E C -0.731 175.888 176.600 0.032 0.000 0.884 40 E CA -1.212 55.215 56.400 0.044 0.000 0.753 40 E CB 1.402 31.122 29.700 0.033 0.000 1.213 40 E HN -0.039 nan 8.360 nan 0.000 0.432 41 T N 1.334 115.890 114.554 0.004 0.000 2.934 41 T HA 0.141 4.491 4.350 -0.000 0.000 0.306 41 T C -0.128 174.381 174.700 -0.318 0.000 1.042 41 T CA -0.033 61.969 62.100 -0.162 0.000 1.145 41 T CB 0.312 68.988 68.868 -0.320 0.000 0.982 41 T HN 0.296 nan 8.240 nan 0.000 0.544 42 V N 4.063 123.698 119.914 -0.465 0.000 2.409 42 V HA 0.299 4.419 4.120 -0.000 0.000 0.290 42 V C -0.563 175.275 176.094 -0.427 0.000 1.017 42 V CA -1.208 60.825 62.300 -0.445 0.000 0.841 42 V CB 0.956 32.462 31.823 -0.529 0.000 1.003 42 V HN 0.882 nan 8.190 nan 0.000 0.426 43 W N 3.674 124.973 121.300 -0.001 0.000 2.266 43 W HA 0.468 5.128 4.660 -0.000 0.000 0.317 43 W C 1.490 178.012 176.519 0.005 0.000 1.310 43 W CA -0.448 56.940 57.345 0.073 0.000 1.207 43 W CB 0.660 30.162 29.460 0.071 0.000 1.199 43 W HN 0.500 nan 8.180 nan 0.000 0.544 44 R N 1.938 122.606 120.500 0.280 0.000 2.105 44 R HA -0.005 4.335 4.340 -0.000 0.000 0.239 44 R C -0.149 176.051 176.300 -0.166 0.000 1.135 44 R CA 1.576 57.713 56.100 0.062 0.000 0.967 44 R CB -0.425 29.935 30.300 0.100 0.000 0.861 44 R HN 0.542 nan 8.270 nan 0.000 0.442 45 L N -0.276 120.683 121.223 -0.441 0.000 2.436 45 L HA 0.284 4.624 4.340 -0.000 0.000 0.268 45 L C 0.854 177.553 176.870 -0.286 0.000 0.974 45 L CA -0.718 53.832 54.840 -0.483 0.000 0.826 45 L CB 2.105 43.678 42.059 -0.811 0.000 1.291 45 L HN 0.069 nan 8.230 nan 0.000 0.406 46 E N 1.957 122.082 120.200 -0.125 0.000 2.113 46 E HA -0.303 4.047 4.350 -0.000 0.000 0.210 46 E C 1.582 178.137 176.600 -0.075 0.000 1.040 46 E CA 2.610 58.979 56.400 -0.052 0.000 0.847 46 E CB 0.240 29.914 29.700 -0.044 0.000 0.755 46 E HN 0.757 nan 8.360 nan 0.000 0.459 47 E N 0.073 120.256 120.200 -0.029 0.000 2.085 47 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 47 E C 1.999 178.675 176.600 0.127 0.000 0.994 47 E CA 1.177 57.615 56.400 0.063 0.000 0.801 47 E CB -0.842 28.997 29.700 0.231 0.000 0.743 47 E HN 0.308 nan 8.360 nan 0.000 0.453 48 F N 2.072 121.934 119.950 -0.147 0.000 2.079 48 F HA -0.179 4.348 4.527 0.000 0.000 0.296 48 F C 2.705 177.929 175.800 -0.960 0.000 1.084 48 F CA 1.493 59.280 58.000 -0.356 0.000 1.236 48 F CB -1.529 37.371 39.000 -0.166 0.000 0.984 48 F HN 0.244 nan 8.300 nan 0.000 0.488 49 G N -1.207 106.975 108.800 -1.031 0.000 2.471 49 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 49 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 49 G C 1.872 176.414 174.900 -0.596 0.000 1.125 49 G CA 0.343 44.636 45.100 -1.346 0.000 0.775 49 G HN 0.291 nan 8.290 nan 0.000 0.548 50 R N -1.176 119.055 120.500 -0.448 0.000 2.200 50 R HA 0.156 4.496 4.340 -0.000 0.000 0.208 50 R C 1.520 177.507 176.300 -0.522 0.000 1.033 50 R CA 0.418 56.236 56.100 -0.471 0.000 1.000 50 R CB -0.102 29.856 30.300 -0.569 0.000 0.906 50 R HN 0.401 nan 8.270 nan 0.000 0.462 51 F N -0.476 119.303 119.950 -0.285 0.000 2.746 51 F HA 0.351 4.878 4.527 -0.000 0.000 0.297 51 F C 0.645 176.293 175.800 -0.253 0.000 1.113 51 F CA -0.176 57.682 58.000 -0.236 0.000 1.367 51 F CB 0.707 39.572 39.000 -0.225 0.000 1.111 51 F HN -0.120 nan 8.300 nan 0.000 0.590 52 A N -0.829 121.867 122.820 -0.207 0.000 2.606 52 A HA 0.745 5.065 4.320 -0.000 0.000 0.293 52 A C -0.704 176.772 177.584 -0.179 0.000 1.082 52 A CA -0.400 51.529 52.037 -0.180 0.000 0.685 52 A CB 0.894 19.777 19.000 -0.195 0.000 1.284 52 A HN -0.006 nan 8.150 nan 0.000 0.408 53 S N -0.367 115.380 115.700 0.078 0.000 2.661 53 S HA 0.895 5.365 4.470 -0.000 0.000 0.285 53 S C -1.148 173.648 174.600 0.326 0.000 1.138 53 S CA -0.637 57.730 58.200 0.279 0.000 0.855 53 S CB 1.681 64.957 63.200 0.127 0.000 1.136 53 S HN 1.748 nan 8.310 nan 0.000 0.484 54 F N 0.671 120.664 119.950 0.071 0.000 2.630 54 F HA 0.574 5.101 4.527 0.000 0.000 0.325 54 F C -1.123 174.639 175.800 -0.062 0.000 1.184 54 F CA -0.403 57.546 58.000 -0.085 0.000 1.011 54 F CB 1.539 40.286 39.000 -0.421 0.000 1.268 54 F HN 0.632 nan 8.300 nan 0.000 0.480 55 E N 3.773 123.531 120.200 -0.736 0.000 2.229 55 E HA 0.560 4.910 4.350 -0.000 0.000 0.283 55 E C 0.369 176.405 176.600 -0.940 0.000 1.030 55 E CA 0.395 56.444 56.400 -0.585 0.000 0.836 55 E CB 1.726 31.208 29.700 -0.364 0.000 1.068 55 E HN 0.648 nan 8.360 nan 0.000 0.401 56 A N 3.887 126.443 122.820 -0.441 0.000 2.208 56 A HA -0.084 4.236 4.320 -0.000 0.000 0.209 56 A C 1.507 178.972 177.584 -0.200 0.000 1.161 56 A CA 0.531 52.434 52.037 -0.222 0.000 0.782 56 A CB -0.088 18.918 19.000 0.010 0.000 0.816 56 A HN 0.597 nan 8.150 nan 0.000 0.477 57 Q N -0.154 119.514 119.800 -0.221 0.000 2.050 57 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 57 Q C 2.161 178.085 176.000 -0.127 0.000 0.980 57 Q CA 1.891 57.611 55.803 -0.138 0.000 0.840 57 Q CB -0.732 27.938 28.738 -0.114 0.000 0.898 57 Q HN 0.586 nan 8.270 nan 0.000 0.424 58 G N 0.170 108.886 108.800 -0.140 0.000 2.422 58 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 58 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 58 G C 1.465 176.290 174.900 -0.126 0.000 1.146 58 G CA 0.884 45.936 45.100 -0.080 0.000 0.769 58 G HN 0.442 nan 8.290 nan 0.000 0.547 59 A N 0.598 123.267 122.820 -0.251 0.000 1.877 59 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 59 A C 2.352 179.723 177.584 -0.355 0.000 1.186 59 A CA 1.434 53.071 52.037 -0.666 0.000 0.620 59 A CB -0.467 17.907 19.000 -1.044 0.000 0.822 59 A HN 0.265 nan 8.150 nan 0.000 0.443 60 L N -0.277 120.831 121.223 -0.192 0.000 2.013 60 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 60 L C 2.984 179.814 176.870 -0.067 0.000 1.073 60 L CA 2.109 56.893 54.840 -0.093 0.000 0.753 60 L CB -1.449 40.578 42.059 -0.054 0.000 0.890 60 L HN 0.430 nan 8.230 nan 0.000 0.432 61 A N -1.044 121.736 122.820 -0.067 0.000 2.015 61 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 61 A C 2.146 179.710 177.584 -0.032 0.000 1.163 61 A CA 1.486 53.497 52.037 -0.043 0.000 0.646 61 A CB -0.609 18.369 19.000 -0.036 0.000 0.806 61 A HN 0.450 nan 8.150 nan 0.000 0.448 62 N N 0.214 118.894 118.700 -0.033 0.000 2.149 62 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 62 N C 1.431 176.953 175.510 0.020 0.000 1.019 62 N CA 1.317 54.374 53.050 0.012 0.000 0.857 62 N CB -0.226 38.291 38.487 0.051 0.000 0.997 62 N HN 0.404 nan 8.380 nan 0.000 0.426 63 I N 0.333 120.909 120.570 0.009 0.000 2.353 63 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 63 I C 2.103 178.181 176.117 -0.065 0.000 1.119 63 I CA 0.643 61.964 61.300 0.035 0.000 1.417 63 I CB -1.465 36.585 38.000 0.083 0.000 1.078 63 I HN 0.038 nan 8.210 nan 0.000 0.421 64 A N 0.706 123.485 122.820 -0.068 0.000 1.898 64 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 64 A C 2.517 180.027 177.584 -0.123 0.000 1.181 64 A CA 1.467 53.437 52.037 -0.112 0.000 0.620 64 A CB -0.833 18.128 19.000 -0.065 0.000 0.819 64 A HN 0.233 nan 8.150 nan 0.000 0.442 65 V N 0.642 120.513 119.914 -0.071 0.000 2.427 65 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 65 V C 2.120 178.172 176.094 -0.069 0.000 1.051 65 V CA 2.202 64.469 62.300 -0.055 0.000 1.048 65 V CB -0.816 30.995 31.823 -0.020 0.000 0.666 65 V HN 0.479 nan 8.190 nan 0.000 0.456 66 D N 0.147 120.509 120.400 -0.064 0.000 2.097 66 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 66 D C 2.135 178.331 176.300 -0.173 0.000 0.989 66 D CA 1.529 55.500 54.000 -0.047 0.000 0.827 66 D CB -0.298 40.529 40.800 0.045 0.000 0.966 66 D HN 0.411 nan 8.370 nan 0.000 0.456 67 K N 0.676 120.805 120.400 -0.452 0.000 2.044 67 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 67 K C 1.969 178.375 176.600 -0.323 0.000 1.049 67 K CA 1.613 57.428 56.287 -0.786 0.000 0.927 67 K CB -0.088 31.809 32.500 -1.004 0.000 0.713 67 K HN 0.063 nan 8.250 nan 0.000 0.443 68 A N 1.350 124.048 122.820 -0.204 0.000 1.873 68 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 68 A C 1.815 179.354 177.584 -0.075 0.000 1.186 68 A CA 1.616 53.586 52.037 -0.111 0.000 0.616 68 A CB -0.645 18.307 19.000 -0.081 0.000 0.823 68 A HN 0.397 nan 8.150 nan 0.000 0.442 69 N N -0.242 118.418 118.700 -0.066 0.000 2.272 69 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 69 N C 1.525 177.019 175.510 -0.026 0.000 1.014 69 N CA 1.497 54.525 53.050 -0.037 0.000 0.870 69 N CB -0.455 38.018 38.487 -0.022 0.000 0.975 69 N HN 0.514 nan 8.380 nan 0.000 0.433 70 L N 1.286 122.498 121.223 -0.018 0.000 2.095 70 L HA 0.037 4.377 4.340 -0.000 0.000 0.204 70 L C 1.772 178.638 176.870 -0.007 0.000 1.080 70 L CA 1.507 56.355 54.840 0.013 0.000 0.759 70 L CB -0.445 41.664 42.059 0.083 0.000 0.914 70 L HN 0.045 nan 8.230 nan 0.000 0.439 71 E N 0.015 120.208 120.200 -0.012 0.000 2.118 71 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 71 E C 2.235 178.808 176.600 -0.045 0.000 0.992 71 E CA 1.846 58.240 56.400 -0.010 0.000 0.804 71 E CB -0.279 29.421 29.700 -0.000 0.000 0.741 71 E HN 0.599 nan 8.360 nan 0.000 0.458 72 I N 0.324 120.865 120.570 -0.047 0.000 2.286 72 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 72 I C 2.416 178.481 176.117 -0.087 0.000 1.104 72 I CA 0.695 61.959 61.300 -0.060 0.000 1.397 72 I CB -0.019 37.956 38.000 -0.041 0.000 1.072 72 I HN 0.097 nan 8.210 nan 0.000 0.417 73 M N 0.063 119.621 119.600 -0.070 0.000 2.460 73 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 73 M C 1.922 178.153 176.300 -0.115 0.000 1.071 73 M CA 1.737 56.992 55.300 -0.075 0.000 1.096 73 M CB -0.563 32.011 32.600 -0.043 0.000 1.408 73 M HN 0.085 nan 8.290 nan 0.000 0.463 74 T N -0.997 113.467 114.554 -0.150 0.000 2.939 74 T HA -0.028 4.322 4.350 -0.000 0.000 0.254 74 T C 1.743 176.118 174.700 -0.542 0.000 1.041 74 T CA 0.842 62.809 62.100 -0.223 0.000 1.142 74 T CB 0.008 68.804 68.868 -0.119 0.000 0.874 74 T HN 0.356 nan 8.240 nan 0.000 0.452 75 K N 1.190 121.213 120.400 -0.629 0.000 2.103 75 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 75 K C 2.484 178.820 176.600 -0.440 0.000 1.048 75 K CA 1.118 56.903 56.287 -0.837 0.000 0.930 75 K CB -0.025 32.269 32.500 -0.343 0.000 0.716 75 K HN 0.098 nan 8.250 nan 0.000 0.444 76 R N 0.382 120.731 120.500 -0.252 0.000 2.090 76 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 76 R C 1.782 178.012 176.300 -0.118 0.000 1.110 76 R CA 1.678 57.694 56.100 -0.140 0.000 0.973 76 R CB -0.099 30.147 30.300 -0.090 0.000 0.869 76 R HN 0.244 nan 8.270 nan 0.000 0.440 77 S N 0.603 116.222 115.700 -0.135 0.000 2.660 77 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 77 S C 0.131 174.692 174.600 -0.065 0.000 0.963 77 S CA -0.000 58.151 58.200 -0.081 0.000 0.932 77 S CB -0.209 62.954 63.200 -0.061 0.000 0.775 77 S HN 0.378 nan 8.310 nan 0.000 0.531 78 N N 1.118 119.755 118.700 -0.105 0.000 2.746 78 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 78 N C -1.191 174.393 175.510 0.123 0.000 1.055 78 N CA 0.984 54.044 53.050 0.016 0.000 0.699 78 N CB -2.252 36.274 38.487 0.065 0.000 0.919 78 N HN 0.669 nan 8.380 nan 0.000 0.548 79 Y N -2.705 117.595 120.300 -0.001 0.000 2.987 79 Y HA -0.264 4.286 4.550 0.000 0.000 0.177 79 Y C 0.311 176.207 175.900 -0.006 0.000 1.560 79 Y CA 0.952 59.050 58.100 -0.003 0.000 0.893 79 Y CB -2.208 36.248 38.460 -0.006 0.000 1.372 79 Y HN 0.138 nan 8.280 nan 0.000 0.397 80 T N 2.686 117.273 114.554 0.055 0.000 2.815 80 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 80 T C -1.976 172.738 174.700 0.024 0.000 1.000 80 T CA -1.334 60.787 62.100 0.036 0.000 0.958 80 T CB 1.887 70.763 68.868 0.013 0.000 0.944 80 T HN 0.084 nan 8.240 nan 0.000 0.442 81 P HA 0.494 nan 4.420 nan 0.000 0.282 81 P C -0.207 177.102 177.300 0.015 0.000 1.259 81 P CA -0.975 62.133 63.100 0.014 0.000 0.826 81 P CB 0.879 32.577 31.700 -0.003 0.000 1.064 82 I N 0.879 121.462 120.570 0.021 0.000 2.683 82 I HA -0.019 4.151 4.170 -0.000 0.000 0.286 82 I C 0.002 176.145 176.117 0.043 0.000 1.175 82 I CA 0.320 61.642 61.300 0.036 0.000 1.429 82 I CB 0.335 38.366 38.000 0.051 0.000 1.371 82 I HN 0.313 nan 8.210 nan 0.000 0.569 83 T N 7.326 121.907 114.554 0.046 0.000 2.817 83 T HA 0.042 4.392 4.350 -0.000 0.000 0.295 83 T C 0.178 174.936 174.700 0.096 0.000 0.958 83 T CA -0.360 61.775 62.100 0.057 0.000 1.157 83 T CB -0.372 68.523 68.868 0.046 0.000 0.898 83 T HN 0.526 nan 8.240 nan 0.000 0.536 84 N N 2.371 121.146 118.700 0.125 0.000 2.353 84 N HA 0.092 4.832 4.740 -0.000 0.000 0.248 84 N C -0.562 175.058 175.510 0.183 0.000 1.240 84 N CA 0.105 53.285 53.050 0.216 0.000 0.862 84 N CB 0.471 39.106 38.487 0.247 0.000 1.086 84 N HN 0.300 nan 8.380 nan 0.000 0.453 85 V N 4.228 124.272 119.914 0.216 0.000 2.483 85 V HA 0.358 4.478 4.120 -0.000 0.000 0.297 85 V C -2.235 173.863 176.094 0.006 0.000 1.027 85 V CA -1.650 60.711 62.300 0.101 0.000 0.855 85 V CB 2.124 33.985 31.823 0.063 0.000 0.995 85 V HN 0.563 nan 8.190 nan 0.000 0.424 86 P HA 0.326 nan 4.420 nan 0.000 0.275 86 P C -2.605 174.586 177.300 -0.182 0.000 1.227 86 P CA -1.610 61.397 63.100 -0.155 0.000 0.781 86 P CB 0.210 31.885 31.700 -0.041 0.000 0.906 87 P HA 0.178 nan 4.420 nan 0.000 0.274 87 P C -0.533 176.688 177.300 -0.131 0.000 1.246 87 P CA -0.112 62.873 63.100 -0.192 0.000 0.795 87 P CB 1.026 32.451 31.700 -0.458 0.000 1.006 88 E N -0.336 119.808 120.200 -0.093 0.000 2.214 88 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 88 E C -0.843 175.684 176.600 -0.120 0.000 0.977 88 E CA -1.018 55.340 56.400 -0.070 0.000 0.827 88 E CB 1.632 31.329 29.700 -0.006 0.000 1.130 88 E HN 0.136 nan 8.360 nan 0.000 0.394 89 V N 2.130 121.997 119.914 -0.078 0.000 2.638 89 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 89 V C -0.564 175.543 176.094 0.023 0.000 1.052 89 V CA -0.657 61.591 62.300 -0.087 0.000 0.885 89 V CB 2.146 33.883 31.823 -0.143 0.000 0.999 89 V HN 0.726 nan 8.190 nan 0.000 0.424 90 T N 3.279 117.893 114.554 0.099 0.000 2.886 90 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 90 T C -0.586 174.196 174.700 0.137 0.000 1.012 90 T CA -0.555 61.632 62.100 0.145 0.000 0.982 90 T CB 1.988 70.978 68.868 0.203 0.000 1.018 90 T HN 0.300 nan 8.240 nan 0.000 0.451 91 V N 4.326 124.321 119.914 0.135 0.000 2.407 91 V HA 0.588 4.708 4.120 -0.000 0.000 0.278 91 V C -0.269 175.894 176.094 0.116 0.000 1.037 91 V CA -0.442 61.937 62.300 0.130 0.000 0.900 91 V CB 0.944 32.868 31.823 0.168 0.000 0.983 91 V HN 0.704 nan 8.190 nan 0.000 0.459 92 L N 3.282 124.534 121.223 0.048 0.000 2.341 92 L HA 0.687 5.027 4.340 -0.000 0.000 0.254 92 L C 0.231 177.045 176.870 -0.094 0.000 1.040 92 L CA -0.612 54.242 54.840 0.024 0.000 0.837 92 L CB 2.780 44.884 42.059 0.075 0.000 1.425 92 L HN 0.709 nan 8.230 nan 0.000 0.414 93 T N -2.992 111.533 114.554 -0.048 0.000 2.912 93 T HA 0.237 4.587 4.350 -0.000 0.000 0.280 93 T C 0.381 175.092 174.700 0.019 0.000 0.989 93 T CA -0.188 61.873 62.100 -0.065 0.000 0.995 93 T CB 1.522 70.403 68.868 0.023 0.000 1.077 93 T HN 0.688 nan 8.240 nan 0.000 0.531 94 N N 0.619 119.334 118.700 0.025 0.000 2.124 94 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 94 N C 0.295 175.823 175.510 0.030 0.000 1.045 94 N CA 0.938 54.008 53.050 0.035 0.000 0.846 94 N CB 0.271 38.769 38.487 0.019 0.000 1.020 94 N HN 0.798 nan 8.380 nan 0.000 0.432 95 S N -0.214 115.501 115.700 0.024 0.000 2.600 95 S HA 0.538 5.008 4.470 -0.000 0.000 0.300 95 S C -2.859 171.781 174.600 0.067 0.000 1.087 95 S CA -1.680 56.539 58.200 0.032 0.000 0.965 95 S CB 1.681 64.885 63.200 0.007 0.000 1.089 95 S HN 0.083 nan 8.310 nan 0.000 0.496 96 P HA 0.009 nan 4.420 nan 0.000 0.259 96 P C -0.280 177.101 177.300 0.136 0.000 1.163 96 P CA -0.010 63.166 63.100 0.127 0.000 0.760 96 P CB -0.125 31.636 31.700 0.102 0.000 0.762 97 V N 4.234 124.289 119.914 0.235 0.000 2.458 97 V HA -0.006 4.114 4.120 -0.000 0.000 0.287 97 V C 1.025 177.185 176.094 0.111 0.000 1.009 97 V CA 0.431 62.866 62.300 0.225 0.000 1.091 97 V CB -0.669 31.468 31.823 0.522 0.000 0.960 97 V HN 0.441 nan 8.190 nan 0.000 0.476 98 E N 4.674 124.855 120.200 -0.031 0.000 2.133 98 E HA 0.394 4.744 4.350 -0.000 0.000 0.274 98 E C -0.326 176.165 176.600 -0.181 0.000 0.930 98 E CA -0.759 55.600 56.400 -0.068 0.000 0.770 98 E CB 2.033 31.702 29.700 -0.051 0.000 1.104 98 E HN 0.583 nan 8.360 nan 0.000 0.403 99 L N 3.425 124.520 121.223 -0.213 0.000 2.667 99 L HA -0.098 4.242 4.340 -0.000 0.000 0.278 99 L C 1.517 178.293 176.870 -0.156 0.000 1.217 99 L CA 0.663 55.359 54.840 -0.241 0.000 0.935 99 L CB -0.347 41.630 42.059 -0.137 0.000 1.193 99 L HN 0.709 nan 8.230 nan 0.000 0.493 100 R N 0.850 121.249 120.500 -0.167 0.000 3.892 100 R HA -0.154 4.186 4.340 -0.000 0.000 0.441 100 R C -0.431 175.792 176.300 -0.129 0.000 1.052 100 R CA 1.100 57.128 56.100 -0.120 0.000 1.190 100 R CB -0.699 29.555 30.300 -0.076 0.000 1.808 100 R HN 0.765 nan 8.270 nan 0.000 0.538 101 E N 0.962 121.065 120.200 -0.162 0.000 2.165 101 E HA 0.316 4.666 4.350 -0.000 0.000 0.266 101 E C -2.490 173.978 176.600 -0.221 0.000 0.889 101 E CA -2.197 54.112 56.400 -0.153 0.000 0.756 101 E CB 1.614 31.248 29.700 -0.111 0.000 1.131 101 E HN -0.002 nan 8.360 nan 0.000 0.411 102 P HA -0.121 nan 4.420 nan 0.000 0.261 102 P C -0.688 176.443 177.300 -0.283 0.000 1.165 102 P CA 0.615 63.561 63.100 -0.256 0.000 0.759 102 P CB 0.423 32.026 31.700 -0.162 0.000 0.772 103 N N 1.531 119.978 118.700 -0.422 0.000 2.902 103 N HA 0.545 5.285 4.740 -0.000 0.000 0.268 103 N C -1.789 173.607 175.510 -0.190 0.000 1.450 103 N CA -0.543 52.318 53.050 -0.316 0.000 0.819 103 N CB 1.860 40.121 38.487 -0.377 0.000 1.540 103 N HN -0.051 nan 8.380 nan 0.000 0.545 104 V N 1.286 121.188 119.914 -0.019 0.000 2.735 104 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 104 V C -0.244 175.871 176.094 0.035 0.000 1.061 104 V CA -0.763 61.566 62.300 0.047 0.000 0.913 104 V CB 1.985 33.823 31.823 0.024 0.000 1.005 104 V HN 0.458 nan 8.190 nan 0.000 0.428 105 L N 4.481 125.601 121.223 -0.171 0.000 2.307 105 L HA 0.599 4.939 4.340 -0.000 0.000 0.282 105 L C -0.719 176.099 176.870 -0.085 0.000 1.051 105 L CA -0.339 54.290 54.840 -0.353 0.000 0.804 105 L CB 1.541 43.082 42.059 -0.863 0.000 1.197 105 L HN 0.489 nan 8.230 nan 0.000 0.431 106 I N 2.520 123.135 120.570 0.074 0.000 2.362 106 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 106 I C -0.434 175.843 176.117 0.267 0.000 0.994 106 I CA -0.328 61.081 61.300 0.182 0.000 1.158 106 I CB 1.841 39.955 38.000 0.189 0.000 1.315 106 I HN 0.530 nan 8.210 nan 0.000 0.451 107 c N 7.644 126.414 118.600 0.284 0.000 2.176 107 c HA 0.351 4.921 4.570 -0.000 0.000 0.329 107 c C 0.025 174.133 174.090 0.030 0.000 1.113 107 c CA -0.657 55.711 56.329 0.065 0.000 1.562 107 c CB -1.142 41.186 42.510 -0.303 0.000 2.040 107 c HN 0.598 nan 8.230 nan 0.000 0.460 108 F N 7.341 127.232 119.950 -0.099 0.000 2.466 108 F HA 0.540 5.067 4.527 -0.000 0.000 0.363 108 F C -0.040 175.616 175.800 -0.239 0.000 1.109 108 F CA -0.632 57.216 58.000 -0.253 0.000 1.161 108 F CB 0.224 39.156 39.000 -0.114 0.000 1.117 108 F HN 0.456 nan 8.300 nan 0.000 0.539 109 I N 5.895 126.025 120.570 -0.732 0.000 2.339 109 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 109 I C -0.773 175.007 176.117 -0.563 0.000 0.994 109 I CA -0.522 60.443 61.300 -0.559 0.000 1.191 109 I CB 1.428 39.182 38.000 -0.410 0.000 1.343 109 I HN 0.451 nan 8.210 nan 0.000 0.458 110 D N 5.156 125.319 120.400 -0.394 0.000 2.661 110 D HA 0.353 4.993 4.640 -0.000 0.000 0.228 110 D C -0.908 175.403 176.300 0.018 0.000 1.183 110 D CA -0.661 53.127 54.000 -0.354 0.000 0.844 110 D CB 1.538 41.940 40.800 -0.663 0.000 1.555 110 D HN 0.417 nan 8.370 nan 0.000 0.453 111 K N 1.254 121.614 120.400 -0.067 0.000 3.239 111 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 111 K C -0.969 175.636 176.600 0.009 0.000 1.049 111 K CA 0.718 56.968 56.287 -0.062 0.000 0.769 111 K CB -1.861 30.622 32.500 -0.029 0.000 1.305 111 K HN 0.388 nan 8.250 nan 0.000 0.469 112 F N -2.857 117.027 119.950 -0.111 0.000 2.588 112 F HA 0.737 5.264 4.527 0.000 0.000 0.310 112 F C -0.098 175.733 175.800 0.053 0.000 1.082 112 F CA -0.913 56.998 58.000 -0.148 0.000 0.929 112 F CB 2.177 40.947 39.000 -0.383 0.000 1.254 112 F HN -0.138 nan 8.300 nan 0.000 0.455 113 T N 1.007 115.691 114.554 0.216 0.000 2.888 113 T HA 0.677 5.027 4.350 -0.000 0.000 0.288 113 T C -3.045 171.900 174.700 0.409 0.000 1.063 113 T CA -2.061 60.197 62.100 0.263 0.000 1.010 113 T CB 1.407 70.362 68.868 0.144 0.000 1.214 113 T HN 0.610 nan 8.240 nan 0.000 0.533 114 P HA -0.121 nan 4.420 nan 0.000 0.246 114 P C -2.646 174.551 177.300 -0.170 0.000 1.053 114 P CA -0.125 62.995 63.100 0.033 0.000 0.754 114 P CB -0.248 31.577 31.700 0.209 0.000 0.614 115 P HA 0.072 nan 4.420 nan 0.000 0.230 115 P C -0.572 175.966 177.300 -1.269 0.000 1.791 115 P CA 0.539 62.716 63.100 -1.539 0.000 1.020 115 P CB 0.208 30.093 31.700 -3.025 0.000 1.977 116 V N 2.629 122.234 119.914 -0.515 0.000 2.569 116 V HA 0.391 4.511 4.120 -0.000 0.000 0.301 116 V C 0.031 175.916 176.094 -0.349 0.000 1.044 116 V CA -0.777 61.293 62.300 -0.384 0.000 0.874 116 V CB 2.660 34.134 31.823 -0.582 0.000 1.002 116 V HN 0.217 nan 8.190 nan 0.000 0.424 117 V N 1.495 121.348 119.914 -0.102 0.000 2.971 117 V HA 0.699 4.819 4.120 -0.000 0.000 0.309 117 V C -0.810 175.171 176.094 -0.188 0.000 1.130 117 V CA -0.788 61.375 62.300 -0.229 0.000 0.964 117 V CB 2.386 34.062 31.823 -0.245 0.000 1.029 117 V HN 0.721 nan 8.190 nan 0.000 0.427 118 N N 1.629 120.182 118.700 -0.245 0.000 2.417 118 N HA 0.651 5.391 4.740 -0.000 0.000 0.274 118 N C -1.542 173.808 175.510 -0.268 0.000 0.987 118 N CA -0.101 52.828 53.050 -0.202 0.000 0.912 118 N CB 1.962 40.346 38.487 -0.172 0.000 1.177 118 N HN 0.685 nan 8.380 nan 0.000 0.490 119 V N 2.559 122.276 119.914 -0.328 0.000 2.483 119 V HA 0.462 4.582 4.120 -0.000 0.000 0.297 119 V C -0.200 175.589 176.094 -0.509 0.000 1.027 119 V CA -0.655 61.312 62.300 -0.555 0.000 0.855 119 V CB 1.697 32.907 31.823 -1.021 0.000 0.995 119 V HN 0.766 nan 8.190 nan 0.000 0.424 120 T N 0.342 114.629 114.554 -0.445 0.000 2.848 120 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 120 T C -1.022 173.488 174.700 -0.318 0.000 0.995 120 T CA -0.607 61.323 62.100 -0.284 0.000 0.970 120 T CB 1.121 69.906 68.868 -0.140 0.000 0.976 120 T HN 0.437 nan 8.240 nan 0.000 0.441 121 W N 2.247 123.488 121.300 -0.099 0.000 2.272 121 W HA 0.632 5.292 4.660 -0.000 0.000 0.318 121 W C -0.244 176.267 176.519 -0.012 0.000 1.255 121 W CA -0.950 56.362 57.345 -0.055 0.000 1.200 121 W CB 0.886 30.323 29.460 -0.039 0.000 1.170 121 W HN 0.460 nan 8.180 nan 0.000 0.549 122 L N 3.758 125.143 121.223 0.270 0.000 2.365 122 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 122 L C -0.137 176.848 176.870 0.192 0.000 1.000 122 L CA -1.241 53.697 54.840 0.163 0.000 0.819 122 L CB 2.081 44.175 42.059 0.059 0.000 1.284 122 L HN 0.360 nan 8.230 nan 0.000 0.418 123 R N 3.617 124.176 120.500 0.099 0.000 2.422 123 R HA 0.301 4.641 4.340 -0.000 0.000 0.307 123 R C -0.165 176.070 176.300 -0.109 0.000 1.004 123 R CA -0.272 55.797 56.100 -0.052 0.000 0.882 123 R CB 0.550 30.882 30.300 0.054 0.000 1.164 123 R HN 0.783 nan 8.270 nan 0.000 0.489 124 N N 2.538 121.134 118.700 -0.175 0.000 2.857 124 N HA -0.245 4.495 4.740 -0.000 0.000 0.242 124 N C 0.605 176.087 175.510 -0.045 0.000 0.983 124 N CA 1.994 54.980 53.050 -0.106 0.000 0.934 124 N CB -0.788 37.645 38.487 -0.089 0.000 1.115 124 N HN 0.930 nan 8.380 nan 0.000 0.593 125 G N -0.889 107.894 108.800 -0.029 0.000 3.898 125 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.196 125 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.196 125 G C -0.231 174.673 174.900 0.008 0.000 1.322 125 G CA 0.053 45.149 45.100 -0.005 0.000 0.942 125 G HN 0.305 nan 8.290 nan 0.000 0.400 126 K N 2.079 122.485 120.400 0.011 0.000 2.295 126 K HA 0.450 4.770 4.320 -0.000 0.000 0.270 126 K C -2.408 174.220 176.600 0.047 0.000 1.011 126 K CA -1.350 54.952 56.287 0.025 0.000 0.953 126 K CB 0.924 33.439 32.500 0.024 0.000 0.956 126 K HN 0.103 nan 8.250 nan 0.000 0.477 127 P HA -0.033 nan 4.420 nan 0.000 0.269 127 P C -1.180 176.176 177.300 0.093 0.000 1.209 127 P CA -0.314 62.829 63.100 0.072 0.000 0.776 127 P CB 0.607 32.336 31.700 0.049 0.000 0.876 128 V N -0.528 119.468 119.914 0.137 0.000 2.577 128 V HA 0.587 4.707 4.120 -0.000 0.000 0.303 128 V C 0.598 176.776 176.094 0.140 0.000 1.042 128 V CA -0.364 62.013 62.300 0.127 0.000 0.872 128 V CB 1.315 33.219 31.823 0.134 0.000 0.998 128 V HN 0.635 nan 8.190 nan 0.000 0.423 129 T N -0.789 113.826 114.554 0.101 0.000 3.040 129 T HA 0.140 4.490 4.350 -0.000 0.000 0.266 129 T C 0.785 175.526 174.700 0.070 0.000 1.005 129 T CA 0.594 62.757 62.100 0.105 0.000 0.906 129 T CB -0.224 68.700 68.868 0.093 0.000 1.082 129 T HN 1.152 nan 8.240 nan 0.000 0.531 130 T N 0.510 115.092 114.554 0.047 0.000 2.867 130 T HA 0.436 4.786 4.350 -0.000 0.000 0.297 130 T C 1.608 176.316 174.700 0.013 0.000 0.989 130 T CA 0.289 62.408 62.100 0.031 0.000 1.159 130 T CB 0.194 69.079 68.868 0.029 0.000 0.928 130 T HN 1.033 nan 8.240 nan 0.000 0.538 131 G N 2.231 111.042 108.800 0.019 0.000 2.187 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.261 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.261 131 G C 0.232 175.141 174.900 0.016 0.000 1.000 131 G CA 0.146 45.252 45.100 0.010 0.000 0.718 131 G HN 1.961 nan 8.290 nan 0.000 0.519 132 V N -1.016 118.924 119.914 0.043 0.000 2.811 132 V HA 0.819 4.939 4.120 -0.000 0.000 0.302 132 V C 0.508 176.685 176.094 0.139 0.000 1.063 132 V CA 0.156 62.512 62.300 0.093 0.000 1.088 132 V CB 1.473 33.398 31.823 0.171 0.000 0.982 132 V HN 1.453 nan 8.190 nan 0.000 0.485 133 S N 2.580 118.404 115.700 0.207 0.000 2.704 133 S HA 0.869 5.339 4.470 -0.000 0.000 0.296 133 S C -0.746 174.022 174.600 0.280 0.000 1.138 133 S CA -0.460 57.866 58.200 0.210 0.000 0.875 133 S CB 2.205 65.494 63.200 0.147 0.000 1.151 133 S HN 1.234 nan 8.310 nan 0.000 0.500 134 E N -0.594 119.696 120.200 0.150 0.000 2.449 134 E HA 0.601 4.951 4.350 -0.000 0.000 0.278 134 E C -1.078 175.523 176.600 0.002 0.000 0.992 134 E CA -1.111 55.245 56.400 -0.074 0.000 0.807 134 E CB 1.414 30.828 29.700 -0.477 0.000 1.350 134 E HN 0.746 nan 8.360 nan 0.000 0.462 135 T N -1.721 112.800 114.554 -0.055 0.000 2.944 135 T HA 0.557 4.907 4.350 -0.000 0.000 0.284 135 T C 0.887 175.477 174.700 -0.184 0.000 1.010 135 T CA -0.260 61.849 62.100 0.015 0.000 1.025 135 T CB 1.218 70.202 68.868 0.194 0.000 1.079 135 T HN 0.691 nan 8.240 nan 0.000 0.516 136 V N -0.729 119.086 119.914 -0.165 0.000 3.751 136 V HA 0.547 4.667 4.120 -0.000 0.000 0.279 136 V C 0.042 176.023 176.094 -0.189 0.000 1.010 136 V CA -1.036 61.113 62.300 -0.251 0.000 1.015 136 V CB -0.598 31.091 31.823 -0.223 0.000 1.240 136 V HN 0.749 nan 8.190 nan 0.000 0.438 137 F N 0.977 120.977 119.950 0.083 0.000 2.399 137 F HA 0.634 5.161 4.527 -0.000 0.000 0.342 137 F C 0.355 176.300 175.800 0.241 0.000 1.106 137 F CA -0.288 57.794 58.000 0.137 0.000 1.196 137 F CB 0.474 39.459 39.000 -0.025 0.000 1.163 137 F HN 0.287 nan 8.300 nan 0.000 0.547 138 L N 4.682 126.158 121.223 0.421 0.000 2.346 138 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 138 L C -2.421 174.579 176.870 0.216 0.000 1.007 138 L CA -2.273 52.742 54.840 0.292 0.000 0.818 138 L CB 2.086 44.299 42.059 0.257 0.000 1.284 138 L HN 0.332 nan 8.230 nan 0.000 0.424 139 P HA 0.346 nan 4.420 nan 0.000 0.278 139 P C -1.255 175.973 177.300 -0.119 0.000 1.238 139 P CA -0.481 62.553 63.100 -0.110 0.000 0.794 139 P CB 1.223 32.884 31.700 -0.064 0.000 0.955 140 R N 0.810 121.183 120.500 -0.212 0.000 2.854 140 R HA 0.244 4.584 4.340 -0.000 0.000 0.271 140 R C 1.103 177.297 176.300 -0.178 0.000 0.994 140 R CA -0.666 55.338 56.100 -0.161 0.000 0.945 140 R CB 0.854 31.043 30.300 -0.184 0.000 1.194 140 R HN 0.303 nan 8.270 nan 0.000 0.476 141 E N 1.375 121.474 120.200 -0.169 0.000 2.086 141 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 141 E C 0.493 176.795 176.600 -0.496 0.000 1.012 141 E CA 2.250 58.510 56.400 -0.233 0.000 0.812 141 E CB -0.049 29.555 29.700 -0.159 0.000 0.743 141 E HN 0.661 nan 8.360 nan 0.000 0.453 142 D N -1.619 118.534 120.400 -0.411 0.000 2.352 142 D HA -0.048 4.592 4.640 -0.000 0.000 0.236 142 D C -0.324 175.728 176.300 -0.413 0.000 1.148 142 D CA 0.098 53.814 54.000 -0.473 0.000 0.844 142 D CB -0.248 40.409 40.800 -0.240 0.000 0.933 142 D HN 0.248 nan 8.370 nan 0.000 0.507 143 H N -1.656 117.284 119.070 -0.217 0.000 3.080 143 H HA -0.154 4.402 4.556 -0.000 0.000 0.254 143 H C 0.155 175.195 175.328 -0.480 0.000 1.179 143 H CA 0.501 56.360 56.048 -0.314 0.000 1.144 143 H CB -2.119 27.516 29.762 -0.211 0.000 1.261 143 H HN 0.350 nan 8.280 nan 0.000 0.333 144 L N -1.065 119.930 121.223 -0.380 0.000 2.855 144 L HA 0.543 4.883 4.340 -0.000 0.000 0.204 144 L C 0.679 177.064 176.870 -0.809 0.000 1.206 144 L CA -0.539 54.020 54.840 -0.468 0.000 0.942 144 L CB 0.398 42.295 42.059 -0.271 0.000 1.832 144 L HN -0.101 nan 8.230 nan 0.000 0.522 145 F N -1.123 118.453 119.950 -0.622 0.000 2.588 145 F HA 0.555 5.082 4.527 -0.000 0.000 0.314 145 F C -0.113 175.253 175.800 -0.723 0.000 1.069 145 F CA -0.673 56.898 58.000 -0.716 0.000 0.931 145 F CB 1.925 40.371 39.000 -0.924 0.000 1.260 145 F HN 0.151 nan 8.300 nan 0.000 0.465 146 R N 1.315 121.756 120.500 -0.098 0.000 2.832 146 R HA 0.757 5.097 4.340 -0.000 0.000 0.271 146 R C -1.384 174.908 176.300 -0.014 0.000 0.996 146 R CA -1.125 54.904 56.100 -0.117 0.000 0.977 146 R CB 2.292 32.570 30.300 -0.036 0.000 1.168 146 R HN 0.602 nan 8.270 nan 0.000 0.482 147 K N 1.706 121.942 120.400 -0.274 0.000 2.583 147 K HA 0.320 4.640 4.320 -0.000 0.000 0.260 147 K C -1.862 174.439 176.600 -0.498 0.000 0.931 147 K CA -0.517 55.629 56.287 -0.234 0.000 0.849 147 K CB 1.074 33.494 32.500 -0.135 0.000 1.347 147 K HN 0.317 nan 8.250 nan 0.000 0.425 148 F N 1.883 121.743 119.950 -0.150 0.000 2.520 148 F HA 0.436 4.963 4.527 0.000 0.000 0.322 148 F C -0.202 175.318 175.800 -0.467 0.000 1.103 148 F CA -0.611 57.242 58.000 -0.246 0.000 0.926 148 F CB 1.762 40.605 39.000 -0.261 0.000 1.154 148 F HN 0.453 nan 8.300 nan 0.000 0.453 149 H N 1.207 120.174 119.070 -0.171 0.000 2.538 149 H HA 0.549 5.105 4.556 0.000 0.000 0.353 149 H C -1.460 173.914 175.328 0.076 0.000 1.109 149 H CA -0.767 55.281 56.048 0.001 0.000 1.192 149 H CB 1.486 31.271 29.762 0.039 0.000 1.555 149 H HN 0.468 nan 8.280 nan 0.000 0.518 150 Y N 1.855 122.437 120.300 0.469 0.000 2.446 150 Y HA 0.443 4.993 4.550 0.000 0.000 0.345 150 Y C -0.969 174.855 175.900 -0.127 0.000 0.984 150 Y CA -1.089 57.115 58.100 0.173 0.000 1.058 150 Y CB 1.750 40.253 38.460 0.072 0.000 1.220 150 Y HN 0.377 nan 8.280 nan 0.000 0.455 151 L N 5.962 126.978 121.223 -0.345 0.000 2.441 151 L HA 0.672 5.012 4.340 -0.000 0.000 0.270 151 L C -3.073 173.615 176.870 -0.302 0.000 0.973 151 L CA -2.536 51.929 54.840 -0.624 0.000 0.842 151 L CB 1.854 42.996 42.059 -1.527 0.000 1.239 151 L HN 0.262 nan 8.230 nan 0.000 0.406 152 P HA 0.460 nan 4.420 nan 0.000 0.281 152 P C -1.489 175.837 177.300 0.043 0.000 1.252 152 P CA 0.087 63.164 63.100 -0.038 0.000 0.778 152 P CB 0.550 32.218 31.700 -0.054 0.000 0.895 153 F N 1.317 121.136 119.950 -0.218 0.000 2.654 153 F HA 0.519 5.046 4.527 -0.000 0.000 0.308 153 F C -1.993 173.750 175.800 -0.096 0.000 1.108 153 F CA -1.656 56.247 58.000 -0.161 0.000 0.957 153 F CB 0.775 39.612 39.000 -0.272 0.000 1.309 153 F HN -0.017 nan 8.300 nan 0.000 0.446 154 L N 3.611 124.740 121.223 -0.156 0.000 2.290 154 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 154 L C -2.290 174.481 176.870 -0.166 0.000 1.078 154 L CA -1.666 53.020 54.840 -0.257 0.000 0.815 154 L CB 1.028 43.032 42.059 -0.092 0.000 1.162 154 L HN 0.435 nan 8.230 nan 0.000 0.435 155 P HA 0.204 nan 4.420 nan 0.000 0.279 155 P C -0.739 176.585 177.300 0.040 0.000 1.239 155 P CA -0.259 62.841 63.100 0.001 0.000 0.789 155 P CB 1.409 32.983 31.700 -0.211 0.000 0.933 156 S N -0.469 115.337 115.700 0.176 0.000 2.615 156 S HA 0.364 4.834 4.470 -0.000 0.000 0.269 156 S C 0.641 175.336 174.600 0.157 0.000 1.161 156 S CA -0.169 58.088 58.200 0.095 0.000 0.817 156 S CB 1.175 64.432 63.200 0.095 0.000 1.131 156 S HN 0.351 nan 8.310 nan 0.000 0.467 157 T N -0.347 114.289 114.554 0.137 0.000 3.067 157 T HA 0.156 4.506 4.350 -0.000 0.000 0.261 157 T C 0.969 175.728 174.700 0.099 0.000 1.110 157 T CA 1.368 63.569 62.100 0.168 0.000 1.113 157 T CB -0.468 68.499 68.868 0.165 0.000 0.917 157 T HN 0.585 nan 8.240 nan 0.000 0.499 158 E N 1.375 121.618 120.200 0.071 0.000 2.358 158 E HA 0.090 4.440 4.350 -0.000 0.000 0.195 158 E C -0.103 176.495 176.600 -0.002 0.000 1.010 158 E CA 0.376 56.796 56.400 0.033 0.000 0.856 158 E CB 0.091 29.807 29.700 0.026 0.000 0.795 158 E HN 0.559 nan 8.360 nan 0.000 0.504 159 D N -0.314 120.084 120.400 -0.003 0.000 2.177 159 D HA 0.217 4.857 4.640 -0.000 0.000 0.247 159 D C -0.701 175.489 176.300 -0.182 0.000 1.063 159 D CA -0.368 53.539 54.000 -0.155 0.000 0.867 159 D CB 2.093 42.764 40.800 -0.216 0.000 1.168 159 D HN -0.239 nan 8.370 nan 0.000 0.445 160 V N 3.048 122.791 119.914 -0.285 0.000 2.448 160 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 160 V C -1.035 174.843 176.094 -0.360 0.000 1.025 160 V CA -0.609 61.565 62.300 -0.210 0.000 0.859 160 V CB 0.916 32.695 31.823 -0.075 0.000 0.988 160 V HN 0.386 nan 8.190 nan 0.000 0.431 161 Y N 2.423 122.725 120.300 0.003 0.000 2.446 161 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 161 Y C 0.085 175.966 175.900 -0.031 0.000 1.055 161 Y CA -0.939 57.182 58.100 0.036 0.000 1.101 161 Y CB 1.739 40.260 38.460 0.102 0.000 1.221 161 Y HN 0.497 nan 8.280 nan 0.000 0.460 162 D N 0.823 121.349 120.400 0.211 0.000 2.964 162 D HA 0.168 4.808 4.640 -0.000 0.000 0.234 162 D C -1.516 174.812 176.300 0.048 0.000 1.223 162 D CA -0.324 53.718 54.000 0.071 0.000 0.889 162 D CB 2.367 43.148 40.800 -0.032 0.000 1.609 162 D HN 0.545 nan 8.370 nan 0.000 0.523 163 c N 3.891 122.421 118.600 -0.117 0.000 2.203 163 c HA 0.427 4.997 4.570 -0.000 0.000 0.325 163 c C 0.395 174.290 174.090 -0.325 0.000 1.156 163 c CA -0.588 55.463 56.329 -0.464 0.000 1.597 163 c CB -0.936 41.172 42.510 -0.670 0.000 2.148 163 c HN 0.468 nan 8.230 nan 0.000 0.472 164 R N 4.582 124.900 120.500 -0.303 0.000 2.254 164 R HA 0.668 5.008 4.340 -0.000 0.000 0.318 164 R C -1.180 174.943 176.300 -0.295 0.000 1.031 164 R CA -0.179 55.785 56.100 -0.228 0.000 0.905 164 R CB 0.829 31.036 30.300 -0.154 0.000 1.050 164 R HN 0.621 nan 8.270 nan 0.000 0.456 165 V N 4.044 123.805 119.914 -0.256 0.000 2.656 165 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 165 V C -0.581 175.388 176.094 -0.208 0.000 1.051 165 V CA -0.796 61.337 62.300 -0.278 0.000 0.893 165 V CB 2.003 33.634 31.823 -0.319 0.000 0.999 165 V HN 0.827 nan 8.190 nan 0.000 0.426 166 E N 3.290 123.363 120.200 -0.213 0.000 2.187 166 E HA 0.513 4.863 4.350 -0.000 0.000 0.268 166 E C -1.322 175.147 176.600 -0.218 0.000 0.896 166 E CA -0.613 55.682 56.400 -0.174 0.000 0.766 166 E CB 2.067 31.671 29.700 -0.161 0.000 1.142 166 E HN 0.682 nan 8.360 nan 0.000 0.408 167 H N 3.174 122.076 119.070 -0.280 0.000 2.856 167 H HA 0.061 4.617 4.556 -0.000 0.000 0.355 167 H C -0.048 175.192 175.328 -0.146 0.000 1.079 167 H CA -0.619 55.222 56.048 -0.345 0.000 1.240 167 H CB 0.827 30.394 29.762 -0.326 0.000 1.701 167 H HN 0.719 nan 8.280 nan 0.000 0.527 168 W N 2.867 123.948 121.300 -0.364 0.000 2.389 168 W HA -0.088 4.572 4.660 -0.000 0.000 0.267 168 W C 1.695 178.222 176.519 0.013 0.000 1.219 168 W CA 1.335 58.579 57.345 -0.170 0.000 1.189 168 W CB -1.100 28.223 29.460 -0.230 0.000 1.129 168 W HN 0.740 nan 8.180 nan 0.000 0.581 169 G N -0.149 108.919 108.800 0.448 0.000 2.539 169 G HA2 0.097 4.057 3.960 -0.000 0.000 0.215 169 G HA3 0.097 4.057 3.960 -0.000 0.000 0.215 169 G C 0.578 175.583 174.900 0.176 0.000 1.141 169 G CA -0.229 45.069 45.100 0.330 0.000 0.806 169 G HN -0.010 nan 8.290 nan 0.000 0.533 170 L N 1.447 122.763 121.223 0.154 0.000 2.349 170 L HA 0.270 4.610 4.340 -0.000 0.000 0.275 170 L C 0.637 177.544 176.870 0.062 0.000 1.115 170 L CA -0.849 54.030 54.840 0.065 0.000 0.820 170 L CB 1.398 43.469 42.059 0.021 0.000 1.135 170 L HN 0.011 nan 8.230 nan 0.000 0.445 171 D N 1.090 121.513 120.400 0.039 0.000 2.137 171 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 171 D C 0.526 176.840 176.300 0.023 0.000 0.970 171 D CA 0.916 54.936 54.000 0.034 0.000 0.837 171 D CB 0.181 40.995 40.800 0.023 0.000 0.981 171 D HN 0.701 nan 8.370 nan 0.000 0.475 172 E N 0.964 121.170 120.200 0.011 0.000 2.320 172 E HA 0.451 4.801 4.350 -0.000 0.000 0.264 172 E C -2.745 173.846 176.600 -0.014 0.000 0.923 172 E CA -2.113 54.288 56.400 0.001 0.000 0.796 172 E CB 1.994 31.693 29.700 -0.003 0.000 1.262 172 E HN -0.233 nan 8.360 nan 0.000 0.428 173 P HA -0.006 nan 4.420 nan 0.000 0.267 173 P C -0.757 176.511 177.300 -0.054 0.000 1.200 173 P CA -0.334 62.735 63.100 -0.052 0.000 0.772 173 P CB 0.488 32.154 31.700 -0.056 0.000 0.855 174 L N 3.673 124.848 121.223 -0.079 0.000 2.262 174 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 174 L C -0.549 176.274 176.870 -0.079 0.000 1.035 174 L CA -0.424 54.373 54.840 -0.072 0.000 0.820 174 L CB 0.094 42.102 42.059 -0.085 0.000 1.204 174 L HN 0.226 nan 8.230 nan 0.000 0.424 175 L N 5.328 126.527 121.223 -0.040 0.000 2.281 175 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 175 L C 0.047 176.925 176.870 0.014 0.000 1.074 175 L CA -0.200 54.628 54.840 -0.020 0.000 0.817 175 L CB 0.754 42.825 42.059 0.021 0.000 1.168 175 L HN 0.575 nan 8.230 nan 0.000 0.434 176 K N 2.663 123.065 120.400 0.003 0.000 2.464 176 K HA 0.268 4.588 4.320 -0.000 0.000 0.252 176 K C -0.457 176.230 176.600 0.146 0.000 1.000 176 K CA -0.676 55.651 56.287 0.067 0.000 0.951 176 K CB 0.490 33.009 32.500 0.033 0.000 1.183 176 K HN 0.421 nan 8.250 nan 0.000 0.445 177 H N 1.818 120.950 119.070 0.103 0.000 2.852 177 H HA 0.128 4.684 4.556 0.000 0.000 0.362 177 H C -1.415 174.086 175.328 0.288 0.000 1.122 177 H CA 1.418 57.558 56.048 0.153 0.000 1.419 177 H CB 0.497 30.309 29.762 0.083 0.000 1.401 177 H HN 0.620 nan 8.280 nan 0.000 0.609 178 W N 4.575 125.931 121.300 0.093 0.000 3.544 178 W HA 0.226 4.886 4.660 0.000 0.000 0.326 178 W C -1.478 175.155 176.519 0.190 0.000 1.137 178 W CA -0.450 57.000 57.345 0.176 0.000 1.252 178 W CB 0.764 30.318 29.460 0.157 0.000 1.302 178 W HN 0.758 nan 8.180 nan 0.000 0.467 179 E N 3.453 123.407 120.200 -0.409 0.000 2.412 179 E HA 0.677 5.027 4.350 -0.000 0.000 0.255 179 E C -1.619 174.344 176.600 -1.061 0.000 0.933 179 E CA -1.037 55.103 56.400 -0.433 0.000 0.823 179 E CB 2.240 31.868 29.700 -0.120 0.000 1.352 179 E HN 0.213 nan 8.360 nan 0.000 0.406 180 F N 1.281 120.871 119.950 -0.600 0.000 2.425 180 F HA 0.355 4.882 4.527 -0.000 0.000 0.331 180 F C -0.509 175.159 175.800 -0.221 0.000 1.085 180 F CA -0.776 56.970 58.000 -0.422 0.000 1.028 180 F CB 1.134 40.102 39.000 -0.054 0.000 1.177 180 F HN 0.415 nan 8.300 nan 0.000 0.487 181 D N 0.000 119.700 120.400 -1.166 0.000 6.856 181 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 181 D CA 0.000 53.551 54.000 -0.748 0.000 0.868 181 D CB 0.000 40.454 40.800 -0.576 0.000 0.688 181 D HN 0.000 nan 8.370 nan 0.000 0.683