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 3jyg_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIYQIAKEF DFCYGHRVWS QELNPDFSLD PCLSCRHLHG HQGKVIVHLE DATA SEQUENCE SRELQRGXVT DFAHLNWFKR FIDEVLDHRF IIDIDDPLFP TLLPHFADKS DATA SEQUENCE ALVWXEEGYA RVDFERIKGE SSPILELYES FVVVRFVPTS ESIASWLLEL DATA SEQUENCE LRSRIQPLGV KVSSVEFLET PKSRARVYNE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.552 174.600 -0.080 0.000 1.055 0 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 0 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 1 L N 3.818 124.967 121.223 -0.124 0.000 2.371 1 L HA 0.555 4.891 4.340 -0.007 0.000 0.272 1 L C -0.425 176.226 176.870 -0.366 0.000 1.124 1 L CA -0.369 54.293 54.840 -0.297 0.000 0.816 1 L CB 0.562 42.347 42.059 -0.458 0.000 1.129 1 L HN 0.540 nan 8.230 nan 0.000 0.448 2 I N 2.127 122.474 120.570 -0.371 0.000 2.404 2 I HA 0.290 4.456 4.170 -0.007 0.000 0.293 2 I C -0.974 174.920 176.117 -0.372 0.000 0.992 2 I CA -0.463 60.679 61.300 -0.264 0.000 1.149 2 I CB 1.229 39.171 38.000 -0.096 0.000 1.315 2 I HN 0.324 nan 8.210 nan 0.000 0.446 3 Y N 4.660 124.971 120.300 0.018 0.000 2.331 3 Y HA 0.549 5.095 4.550 -0.007 0.000 0.338 3 Y C 0.020 175.935 175.900 0.026 0.000 0.992 3 Y CA -0.595 57.516 58.100 0.018 0.000 1.121 3 Y CB 1.186 39.649 38.460 0.005 0.000 1.184 3 Y HN 0.456 nan 8.280 nan 0.000 0.469 4 Q N 3.912 123.814 119.800 0.169 0.000 2.394 4 Q HA 0.727 5.063 4.340 -0.007 0.000 0.273 4 Q C -1.065 175.007 176.000 0.120 0.000 1.089 4 Q CA -1.141 54.745 55.803 0.139 0.000 0.812 4 Q CB 3.331 32.158 28.738 0.149 0.000 1.353 4 Q HN 0.762 nan 8.270 nan 0.000 0.438 5 I N -1.994 118.627 120.570 0.086 0.000 2.846 5 I HA 0.981 5.147 4.170 -0.007 0.000 0.307 5 I C -1.164 175.026 176.117 0.123 0.000 1.053 5 I CA -1.093 60.258 61.300 0.085 0.000 1.050 5 I CB 2.269 40.169 38.000 -0.166 0.000 1.239 5 I HN 0.555 nan 8.210 nan 0.000 0.439 6 A N 3.684 126.609 122.820 0.175 0.000 2.398 6 A HA 0.762 5.078 4.320 -0.007 0.000 0.301 6 A C -1.047 176.558 177.584 0.036 0.000 1.041 6 A CA -0.692 51.307 52.037 -0.063 0.000 0.711 6 A CB 1.692 20.451 19.000 -0.402 0.000 1.240 6 A HN 0.805 nan 8.150 nan 0.000 0.420 7 K N 1.615 122.003 120.400 -0.021 0.000 2.316 7 K HA 0.535 4.851 4.320 -0.007 0.000 0.251 7 K C -0.717 175.663 176.600 -0.366 0.000 0.934 7 K CA -0.347 55.821 56.287 -0.199 0.000 0.802 7 K CB 1.408 33.829 32.500 -0.132 0.000 1.171 7 K HN 0.764 nan 8.250 nan 0.000 0.426 8 E N 2.892 122.782 120.200 -0.517 0.000 2.231 8 E HA 0.319 4.664 4.350 -0.007 0.000 0.277 8 E C -1.035 175.092 176.600 -0.789 0.000 0.999 8 E CA -0.599 55.548 56.400 -0.422 0.000 0.827 8 E CB 1.076 30.631 29.700 -0.243 0.000 1.101 8 E HN 0.277 nan 8.360 nan 0.000 0.393 9 F N 1.236 121.220 119.950 0.057 0.000 2.539 9 F HA 0.290 4.812 4.527 -0.008 0.000 0.318 9 F C -0.025 175.839 175.800 0.106 0.000 1.135 9 F CA -1.014 57.027 58.000 0.068 0.000 0.915 9 F CB 1.685 40.730 39.000 0.076 0.000 1.176 9 F HN 0.206 nan 8.300 nan 0.000 0.440 10 D N 3.464 124.000 120.400 0.227 0.000 2.185 10 D HA 0.591 5.227 4.640 -0.007 0.000 0.247 10 D C -0.819 175.679 176.300 0.331 0.000 1.027 10 D CA -0.002 54.110 54.000 0.186 0.000 0.861 10 D CB 2.555 43.389 40.800 0.058 0.000 1.202 10 D HN 0.356 nan 8.370 nan 0.000 0.453 11 F N -0.850 119.136 119.950 0.060 0.000 2.693 11 F HA 0.508 5.030 4.527 -0.007 0.000 0.309 11 F C -0.999 174.873 175.800 0.120 0.000 1.129 11 F CA -1.639 56.406 58.000 0.075 0.000 0.948 11 F CB 0.485 39.513 39.000 0.048 0.000 1.315 11 F HN 0.403 nan 8.300 nan 0.000 0.447 12 C N 2.028 121.379 119.300 0.084 0.000 2.435 12 C HA 0.997 5.453 4.460 -0.007 0.000 0.333 12 C C -1.017 174.033 174.990 0.101 0.000 1.202 12 C CA -0.778 58.195 59.018 -0.075 0.000 1.830 12 C CB 0.370 27.966 27.740 -0.239 0.000 2.326 12 C HN 1.261 nan 8.230 nan 0.000 0.507 13 Y N 0.369 120.569 120.300 -0.167 0.000 2.638 13 Y HA 0.815 5.363 4.550 -0.004 0.000 0.335 13 Y C -0.270 175.541 175.900 -0.148 0.000 1.155 13 Y CA -0.771 57.285 58.100 -0.074 0.000 1.046 13 Y CB 0.721 39.227 38.460 0.077 0.000 1.303 13 Y HN 1.113 nan 8.280 nan 0.000 0.460 14 G N 0.123 108.827 108.800 -0.160 0.000 2.441 14 G HA2 0.659 4.615 3.960 -0.007 0.000 0.334 14 G HA3 0.659 4.615 3.960 -0.007 0.000 0.334 14 G C -1.524 172.906 174.900 -0.782 0.000 1.161 14 G CA -0.471 44.413 45.100 -0.359 0.000 0.935 14 G HN 1.327 nan 8.290 nan 0.000 0.488 15 H N -1.538 116.928 119.070 -1.006 0.000 2.902 15 H HA 0.763 5.314 4.556 -0.008 0.000 0.297 15 H C -0.855 174.199 175.328 -0.456 0.000 1.406 15 H CA -1.327 54.142 56.048 -0.966 0.000 1.134 15 H CB 1.386 30.997 29.762 -0.252 0.000 1.833 15 H HN 0.744 nan 8.280 nan 0.000 0.527 16 R N 0.600 120.910 120.500 -0.317 0.000 2.707 16 R HA 0.576 4.912 4.340 -0.007 0.000 0.272 16 R C -1.972 174.173 176.300 -0.258 0.000 1.011 16 R CA -1.081 54.843 56.100 -0.293 0.000 0.893 16 R CB 2.168 32.569 30.300 0.168 0.000 1.233 16 R HN 0.330 nan 8.270 nan 0.000 0.464 17 V N 4.254 124.065 119.914 -0.172 0.000 2.247 17 V HA 0.105 4.221 4.120 -0.007 0.000 0.262 17 V C 1.090 177.171 176.094 -0.021 0.000 1.096 17 V CA -0.672 61.569 62.300 -0.097 0.000 0.895 17 V CB 0.026 31.811 31.823 -0.064 0.000 1.141 17 V HN 0.886 nan 8.190 nan 0.000 0.478 18 W N 3.378 124.694 121.300 0.026 0.000 2.465 18 W HA -0.098 4.556 4.660 -0.009 0.000 0.268 18 W C 1.180 177.724 176.519 0.041 0.000 1.242 18 W CA 1.016 58.390 57.345 0.048 0.000 1.248 18 W CB -0.727 28.773 29.460 0.066 0.000 1.118 18 W HN 0.677 nan 8.180 nan 0.000 0.587 19 S N 0.011 115.348 115.700 -0.605 0.000 2.540 19 S HA 0.013 4.479 4.470 -0.007 0.000 0.218 19 S C 0.825 175.267 174.600 -0.264 0.000 0.977 19 S CA -0.367 57.471 58.200 -0.603 0.000 0.918 19 S CB -0.420 62.115 63.200 -1.107 0.000 0.806 19 S HN 0.369 nan 8.310 nan 0.000 0.496 20 Q N 1.626 121.325 119.800 -0.168 0.000 2.308 20 Q HA 0.011 4.347 4.340 -0.007 0.000 0.313 20 Q C -0.762 175.202 176.000 -0.060 0.000 1.075 20 Q CA 0.858 56.603 55.803 -0.096 0.000 0.995 20 Q CB 0.287 28.992 28.738 -0.054 0.000 1.107 20 Q HN 0.516 nan 8.270 nan 0.000 0.380 21 E N 3.798 123.967 120.200 -0.051 0.000 2.288 21 E HA 0.545 4.891 4.350 -0.007 0.000 0.268 21 E C -1.116 175.477 176.600 -0.012 0.000 0.885 21 E CA -0.717 55.669 56.400 -0.023 0.000 0.767 21 E CB 1.654 31.341 29.700 -0.022 0.000 1.220 21 E HN 0.537 nan 8.360 nan 0.000 0.427 22 L N 1.795 123.022 121.223 0.007 0.000 2.370 22 L HA 0.453 4.789 4.340 -0.007 0.000 0.266 22 L C -0.473 176.426 176.870 0.048 0.000 1.002 22 L CA -1.144 53.711 54.840 0.024 0.000 0.818 22 L CB 1.805 43.881 42.059 0.028 0.000 1.325 22 L HN 0.395 nan 8.230 nan 0.000 0.418 23 N N 3.253 122.002 118.700 0.082 0.000 2.462 23 N HA 0.239 4.975 4.740 -0.007 0.000 0.242 23 N C -1.864 173.749 175.510 0.171 0.000 1.010 23 N CA -2.053 51.083 53.050 0.143 0.000 0.939 23 N CB 1.543 40.157 38.487 0.213 0.000 1.127 23 N HN 0.290 nan 8.380 nan 0.000 0.509 24 P HA -0.048 nan 4.420 nan 0.000 0.225 24 P C 0.264 177.584 177.300 0.033 0.000 1.148 24 P CA 0.772 63.910 63.100 0.064 0.000 0.779 24 P CB 0.542 32.263 31.700 0.036 0.000 0.780 25 D N -1.053 119.357 120.400 0.017 0.000 2.221 25 D HA -0.115 4.521 4.640 -0.007 0.000 0.204 25 D C 1.433 177.521 176.300 -0.353 0.000 0.982 25 D CA 1.125 55.017 54.000 -0.181 0.000 0.857 25 D CB -0.505 40.136 40.800 -0.265 0.000 0.934 25 D HN 0.285 nan 8.370 nan 0.000 0.475 26 F N -0.181 119.771 119.950 0.004 0.000 2.514 26 F HA 0.035 4.558 4.527 -0.007 0.000 0.281 26 F C 2.499 178.302 175.800 0.004 0.000 1.060 26 F CA 0.411 58.413 58.000 0.004 0.000 1.397 26 F CB -0.312 38.691 39.000 0.004 0.000 1.129 26 F HN -0.142 nan 8.300 nan 0.000 0.620 27 S N -0.269 115.540 115.700 0.183 0.000 2.461 27 S HA -0.037 4.429 4.470 -0.007 0.000 0.228 27 S C 1.401 176.033 174.600 0.054 0.000 1.005 27 S CA 0.855 59.115 58.200 0.099 0.000 0.942 27 S CB -0.008 63.238 63.200 0.076 0.000 0.776 27 S HN 0.217 nan 8.310 nan 0.000 0.514 28 L N -0.157 121.087 121.223 0.035 0.000 3.015 28 L HA -0.168 4.168 4.340 -0.007 0.000 0.389 28 L C 0.145 177.023 176.870 0.013 0.000 0.737 28 L CA 2.007 56.853 54.840 0.009 0.000 3.213 28 L CB -1.880 40.182 42.059 0.005 0.000 0.600 28 L HN 0.542 nan 8.230 nan 0.000 0.774 29 D N 1.206 121.618 120.400 0.020 0.000 2.280 29 D HA 0.391 5.026 4.640 -0.007 0.000 0.236 29 D C -1.592 174.722 176.300 0.022 0.000 1.082 29 D CA -1.724 52.288 54.000 0.019 0.000 0.834 29 D CB 1.926 42.737 40.800 0.018 0.000 1.100 29 D HN 0.133 nan 8.370 nan 0.000 0.486 30 P HA 0.029 nan 4.420 nan 0.000 0.245 30 P C 0.841 178.150 177.300 0.016 0.000 1.212 30 P CA -0.293 62.821 63.100 0.023 0.000 0.774 30 P CB -0.192 31.522 31.700 0.024 0.000 0.999 31 C N 1.654 120.962 119.300 0.014 0.000 2.590 31 C HA 0.050 4.506 4.460 -0.007 0.000 0.411 31 C C 1.298 176.267 174.990 -0.034 0.000 1.420 31 C CA -0.357 58.664 59.018 0.006 0.000 1.643 31 C CB -1.649 26.106 27.740 0.026 0.000 2.528 31 C HN 0.160 nan 8.230 nan 0.000 0.606 32 L N 7.512 128.698 121.223 -0.062 0.000 2.583 32 L HA 0.111 4.447 4.340 -0.007 0.000 0.239 32 L C 1.936 178.637 176.870 -0.282 0.000 1.347 32 L CA 0.046 54.820 54.840 -0.111 0.000 1.246 32 L CB -0.430 41.594 42.059 -0.058 0.000 1.496 32 L HN 0.988 nan 8.230 nan 0.000 0.413 33 S N -1.633 113.900 115.700 -0.277 0.000 2.419 33 S HA -0.222 4.244 4.470 -0.007 0.000 0.235 33 S C 1.792 176.178 174.600 -0.357 0.000 1.019 33 S CA 0.883 58.836 58.200 -0.412 0.000 0.982 33 S CB -0.395 62.715 63.200 -0.150 0.000 0.789 33 S HN 0.675 nan 8.310 nan 0.000 0.490 34 C N 1.784 120.979 119.300 -0.175 0.000 2.472 34 C HA 0.267 4.723 4.460 -0.007 0.000 0.278 34 C C 2.729 177.769 174.990 0.084 0.000 1.447 34 C CA 0.093 59.111 59.018 0.000 0.000 1.773 34 C CB -1.463 26.324 27.740 0.078 0.000 1.793 34 C HN 0.594 nan 8.230 nan 0.000 0.544 35 R N -0.720 119.752 120.500 -0.048 0.000 2.280 35 R HA 0.021 4.356 4.340 -0.007 0.000 0.207 35 R C 0.233 176.635 176.300 0.170 0.000 1.043 35 R CA 0.310 56.443 56.100 0.054 0.000 1.006 35 R CB -0.265 30.058 30.300 0.040 0.000 0.885 35 R HN 0.723 nan 8.270 nan 0.000 0.467 36 H N 0.602 119.779 119.070 0.179 0.000 2.732 36 H HA 0.096 4.650 4.556 -0.003 0.000 0.351 36 H C 0.131 175.670 175.328 0.352 0.000 1.090 36 H CA -0.771 55.401 56.048 0.206 0.000 1.431 36 H CB 0.813 30.647 29.762 0.121 0.000 1.447 36 H HN -0.065 nan 8.280 nan 0.000 0.582 37 L N 5.426 126.887 121.223 0.397 0.000 2.584 37 L HA -0.007 4.329 4.340 -0.007 0.000 0.272 37 L C 0.796 177.892 176.870 0.376 0.000 1.195 37 L CA 0.412 55.474 54.840 0.371 0.000 0.920 37 L CB -0.416 41.796 42.059 0.255 0.000 1.173 37 L HN 0.801 nan 8.230 nan 0.000 0.489 38 H N 2.239 121.428 119.070 0.197 0.000 4.158 38 H HA 0.830 5.380 4.556 -0.009 0.000 0.401 38 H C -0.332 174.957 175.328 -0.065 0.000 1.523 38 H CA -0.388 55.685 56.048 0.042 0.000 1.010 38 H CB 1.676 31.423 29.762 -0.025 0.000 1.283 38 H HN 0.477 nan 8.280 nan 0.000 0.771 39 G N -0.741 107.864 108.800 -0.325 0.000 2.547 39 G HA2 0.475 4.431 3.960 -0.007 0.000 0.291 39 G HA3 0.475 4.431 3.960 -0.007 0.000 0.291 39 G C -2.157 172.239 174.900 -0.841 0.000 1.471 39 G CA -0.622 44.137 45.100 -0.569 0.000 0.798 39 G HN 0.796 nan 8.290 nan 0.000 0.504 40 H N -0.796 117.866 119.070 -0.680 0.000 3.017 40 H HA 0.474 5.028 4.556 -0.004 0.000 0.346 40 H C -1.051 173.997 175.328 -0.466 0.000 1.286 40 H CA -0.614 55.114 56.048 -0.533 0.000 1.120 40 H CB 2.334 31.726 29.762 -0.617 0.000 1.860 40 H HN 0.578 nan 8.280 nan 0.000 0.542 41 Q N 1.001 120.727 119.800 -0.123 0.000 2.360 41 Q HA 0.448 4.784 4.340 -0.007 0.000 0.254 41 Q C -0.304 175.573 176.000 -0.207 0.000 0.975 41 Q CA -0.526 55.183 55.803 -0.157 0.000 0.912 41 Q CB 0.750 29.421 28.738 -0.112 0.000 1.212 41 Q HN 0.801 nan 8.270 nan 0.000 0.452 42 G N 3.251 111.851 108.800 -0.334 0.000 2.425 42 G HA2 0.461 4.417 3.960 -0.007 0.000 0.302 42 G HA3 0.461 4.417 3.960 -0.007 0.000 0.302 42 G C -1.312 173.295 174.900 -0.488 0.000 1.159 42 G CA -0.630 44.115 45.100 -0.592 0.000 0.865 42 G HN 0.589 nan 8.290 nan 0.000 0.515 43 K N 1.074 121.147 120.400 -0.546 0.000 2.507 43 K HA 0.505 4.820 4.320 -0.007 0.000 0.251 43 K C -1.312 175.198 176.600 -0.150 0.000 0.943 43 K CA -0.603 55.559 56.287 -0.208 0.000 0.794 43 K CB 2.262 34.666 32.500 -0.160 0.000 1.188 43 K HN 0.285 nan 8.250 nan 0.000 0.428 44 V N 5.653 125.687 119.914 0.201 0.000 2.472 44 V HA 0.486 4.602 4.120 -0.007 0.000 0.290 44 V C -0.026 176.263 176.094 0.324 0.000 1.037 44 V CA -0.691 61.838 62.300 0.382 0.000 0.908 44 V CB 1.300 33.477 31.823 0.590 0.000 0.985 44 V HN 0.661 nan 8.190 nan 0.000 0.454 45 I N 4.599 125.311 120.570 0.238 0.000 2.439 45 I HA 0.405 4.571 4.170 -0.007 0.000 0.285 45 I C -0.745 175.439 176.117 0.112 0.000 1.021 45 I CA -0.716 60.653 61.300 0.114 0.000 1.091 45 I CB 2.034 40.054 38.000 0.034 0.000 1.242 45 I HN 0.267 nan 8.210 nan 0.000 0.439 46 V N 5.728 125.694 119.914 0.088 0.000 2.370 46 V HA 0.314 4.430 4.120 -0.007 0.000 0.279 46 V C -0.078 175.957 176.094 -0.099 0.000 1.029 46 V CA -0.458 61.868 62.300 0.043 0.000 0.870 46 V CB 1.023 32.882 31.823 0.061 0.000 0.984 46 V HN 0.573 nan 8.190 nan 0.000 0.451 47 H N 5.971 125.066 119.070 0.040 0.000 2.511 47 H HA 0.542 5.094 4.556 -0.007 0.000 0.328 47 H C -0.720 174.630 175.328 0.037 0.000 1.044 47 H CA -0.398 55.679 56.048 0.049 0.000 1.212 47 H CB 1.852 31.634 29.762 0.034 0.000 1.428 47 H HN 0.429 nan 8.280 nan 0.000 0.483 48 L N 2.227 123.525 121.223 0.124 0.000 2.330 48 L HA 0.449 4.785 4.340 -0.007 0.000 0.271 48 L C 0.143 177.067 176.870 0.090 0.000 1.013 48 L CA -0.601 54.289 54.840 0.083 0.000 0.816 48 L CB 2.312 44.401 42.059 0.049 0.000 1.287 48 L HN 0.564 nan 8.230 nan 0.000 0.435 49 E N 1.188 121.435 120.200 0.078 0.000 2.314 49 E HA 0.592 4.938 4.350 -0.007 0.000 0.272 49 E C -1.516 175.132 176.600 0.080 0.000 0.884 49 E CA -0.465 55.988 56.400 0.088 0.000 0.753 49 E CB 2.252 32.003 29.700 0.085 0.000 1.213 49 E HN 0.650 nan 8.360 nan 0.000 0.432 50 S N 3.060 118.828 115.700 0.114 0.000 2.627 50 S HA 0.535 5.001 4.470 -0.007 0.000 0.283 50 S C 0.193 174.909 174.600 0.194 0.000 1.127 50 S CA -0.961 57.307 58.200 0.114 0.000 0.863 50 S CB 1.793 65.035 63.200 0.069 0.000 1.121 50 S HN 0.546 nan 8.310 nan 0.000 0.479 51 R N 0.797 121.393 120.500 0.160 0.000 2.362 51 R HA 0.314 4.650 4.340 -0.007 0.000 0.227 51 R C 0.025 176.492 176.300 0.278 0.000 0.905 51 R CA 0.230 56.447 56.100 0.196 0.000 1.067 51 R CB -0.444 29.915 30.300 0.098 0.000 1.078 51 R HN 0.927 nan 8.270 nan 0.000 0.516 52 E N -0.092 120.210 120.200 0.170 0.000 2.412 52 E HA 0.366 4.712 4.350 -0.007 0.000 0.279 52 E C -1.110 175.313 176.600 -0.296 0.000 0.984 52 E CA -0.794 55.587 56.400 -0.031 0.000 0.788 52 E CB 1.225 30.917 29.700 -0.013 0.000 1.277 52 E HN -0.152 nan 8.360 nan 0.000 0.455 53 L N 1.405 122.319 121.223 -0.514 0.000 2.325 53 L HA 0.350 4.685 4.340 -0.007 0.000 0.279 53 L C -0.128 176.621 176.870 -0.202 0.000 1.054 53 L CA -0.917 53.682 54.840 -0.401 0.000 0.804 53 L CB 1.294 43.059 42.059 -0.491 0.000 1.200 53 L HN 0.419 nan 8.230 nan 0.000 0.436 54 Q N 3.895 123.612 119.800 -0.139 0.000 2.341 54 Q HA 0.337 4.672 4.340 -0.007 0.000 0.268 54 Q C -0.410 175.546 176.000 -0.074 0.000 1.013 54 Q CA -0.550 55.203 55.803 -0.083 0.000 0.798 54 Q CB 1.941 30.647 28.738 -0.052 0.000 1.253 54 Q HN 0.507 nan 8.270 nan 0.000 0.457 55 R N 1.157 121.619 120.500 -0.063 0.000 3.525 55 R HA -0.218 4.118 4.340 -0.007 0.000 0.276 55 R C 0.595 176.857 176.300 -0.063 0.000 1.116 55 R CA 0.608 56.678 56.100 -0.050 0.000 0.745 55 R CB -2.085 28.195 30.300 -0.033 0.000 1.185 55 R HN 1.125 nan 8.270 nan 0.000 0.454 59 T N -0.175 114.318 114.554 -0.101 0.000 2.802 59 T HA 0.317 4.663 4.350 -0.007 0.000 0.311 59 T C -2.227 172.383 174.700 -0.150 0.000 1.405 59 T CA -0.231 61.855 62.100 -0.023 0.000 1.016 59 T CB 1.876 70.808 68.868 0.107 0.000 1.352 59 T HN 0.405 nan 8.240 nan 0.000 0.498 60 D N 1.420 121.718 120.400 -0.170 0.000 2.455 60 D HA 0.057 4.693 4.640 -0.007 0.000 0.241 60 D C 0.904 177.074 176.300 -0.216 0.000 1.138 60 D CA 0.168 53.977 54.000 -0.319 0.000 0.877 60 D CB 0.461 40.949 40.800 -0.521 0.000 1.187 60 D HN 0.411 nan 8.370 nan 0.000 0.451 61 F N 2.408 122.325 119.950 -0.055 0.000 2.192 61 F HA -0.180 4.343 4.527 -0.006 0.000 0.301 61 F C 2.506 178.326 175.800 0.034 0.000 1.079 61 F CA 1.213 59.214 58.000 0.002 0.000 1.303 61 F CB -0.594 38.395 39.000 -0.018 0.000 1.024 61 F HN 0.521 nan 8.300 nan 0.000 0.494 62 A N -1.592 121.310 122.820 0.138 0.000 2.216 62 A HA -0.154 4.162 4.320 -0.007 0.000 0.214 62 A C 1.556 179.264 177.584 0.207 0.000 1.160 62 A CA 0.957 53.070 52.037 0.128 0.000 0.725 62 A CB -1.266 17.766 19.000 0.054 0.000 0.784 62 A HN 0.566 nan 8.150 nan 0.000 0.472 63 H N -1.307 117.881 119.070 0.197 0.000 2.547 63 H HA 0.239 4.791 4.556 -0.007 0.000 0.266 63 H C 0.817 176.359 175.328 0.357 0.000 0.988 63 H CA 0.067 56.256 56.048 0.234 0.000 1.147 63 H CB 0.120 29.975 29.762 0.154 0.000 1.365 63 H HN 0.366 nan 8.280 nan 0.000 0.589 64 L N 0.396 121.839 121.223 0.367 0.000 2.741 64 L HA 0.056 4.392 4.340 -0.007 0.000 0.237 64 L C 1.070 177.933 176.870 -0.013 0.000 1.178 64 L CA -0.248 54.668 54.840 0.127 0.000 0.973 64 L CB 0.186 42.387 42.059 0.236 0.000 1.255 64 L HN 0.231 nan 8.230 nan 0.000 0.498 65 N N 0.976 119.796 118.700 0.200 0.000 2.188 65 N HA -0.196 4.540 4.740 -0.007 0.000 0.184 65 N C 1.727 177.299 175.510 0.103 0.000 1.018 65 N CA 1.267 54.420 53.050 0.172 0.000 0.858 65 N CB -0.089 38.526 38.487 0.213 0.000 0.989 65 N HN 0.550 nan 8.380 nan 0.000 0.426 66 W N -0.147 121.229 121.300 0.126 0.000 2.364 66 W HA -0.098 4.559 4.660 -0.006 0.000 0.281 66 W C 1.486 178.068 176.519 0.106 0.000 1.219 66 W CA 0.100 57.504 57.345 0.098 0.000 1.220 66 W CB -1.315 28.192 29.460 0.078 0.000 1.127 66 W HN -0.008 nan 8.180 nan 0.000 0.556 67 F N 2.457 121.642 119.950 -1.274 0.000 2.270 67 F HA 0.080 4.603 4.527 -0.006 0.000 0.295 67 F C 2.677 178.042 175.800 -0.724 0.000 1.087 67 F CA 1.904 59.093 58.000 -1.351 0.000 1.365 67 F CB -0.522 37.292 39.000 -1.976 0.000 1.056 67 F HN -0.270 nan 8.300 nan 0.000 0.506 68 K N 0.442 120.523 120.400 -0.531 0.000 2.063 68 K HA -0.242 4.074 4.320 -0.007 0.000 0.208 68 K C 2.474 178.953 176.600 -0.202 0.000 1.048 68 K CA 1.507 57.644 56.287 -0.250 0.000 0.928 68 K CB -0.264 32.309 32.500 0.121 0.000 0.713 68 K HN 0.209 nan 8.250 nan 0.000 0.442 69 R N -0.328 120.105 120.500 -0.111 0.000 2.081 69 R HA -0.159 4.176 4.340 -0.007 0.000 0.235 69 R C 2.276 178.523 176.300 -0.088 0.000 1.131 69 R CA 1.593 57.669 56.100 -0.039 0.000 0.960 69 R CB -0.384 29.954 30.300 0.064 0.000 0.856 69 R HN 0.232 nan 8.270 nan 0.000 0.436 70 F N 1.479 121.273 119.950 -0.260 0.000 2.069 70 F HA -0.273 4.250 4.527 -0.005 0.000 0.298 70 F C 1.980 177.504 175.800 -0.460 0.000 1.113 70 F CA 1.523 59.332 58.000 -0.317 0.000 1.214 70 F CB -0.287 38.498 39.000 -0.359 0.000 0.978 70 F HN -0.047 nan 8.300 nan 0.000 0.474 71 I N 0.727 120.888 120.570 -0.682 0.000 2.163 71 I HA -0.308 3.858 4.170 -0.007 0.000 0.243 71 I C 2.088 177.888 176.117 -0.530 0.000 1.085 71 I CA 1.669 62.504 61.300 -0.775 0.000 1.347 71 I CB -1.530 36.082 38.000 -0.647 0.000 1.044 71 I HN 0.206 nan 8.210 nan 0.000 0.408 72 D N 0.641 120.852 120.400 -0.314 0.000 2.097 72 D HA -0.151 4.485 4.640 -0.007 0.000 0.197 72 D C 2.156 178.349 176.300 -0.178 0.000 0.984 72 D CA 1.203 55.106 54.000 -0.161 0.000 0.826 72 D CB -0.119 40.634 40.800 -0.078 0.000 0.973 72 D HN 0.468 nan 8.370 nan 0.000 0.460 73 E N -0.302 119.766 120.200 -0.220 0.000 2.318 73 E HA 0.012 4.358 4.350 -0.007 0.000 0.193 73 E C 1.754 178.211 176.600 -0.238 0.000 0.998 73 E CA 0.179 56.478 56.400 -0.167 0.000 0.859 73 E CB 0.826 30.471 29.700 -0.091 0.000 0.812 73 E HN 0.087 nan 8.360 nan 0.000 0.492 74 V N 0.281 119.915 119.914 -0.466 0.000 3.013 74 V HA 0.010 4.126 4.120 -0.007 0.000 0.238 74 V C 1.734 177.505 176.094 -0.539 0.000 1.161 74 V CA 0.570 62.514 62.300 -0.593 0.000 1.170 74 V CB 0.266 31.447 31.823 -1.071 0.000 0.917 74 V HN 0.166 nan 8.190 nan 0.000 0.478 75 L N -0.573 120.281 121.223 -0.614 0.000 2.470 75 L HA 0.277 4.613 4.340 -0.007 0.000 0.219 75 L C 0.696 177.487 176.870 -0.131 0.000 1.071 75 L CA 0.156 54.705 54.840 -0.485 0.000 0.850 75 L CB 0.088 41.581 42.059 -0.942 0.000 1.040 75 L HN 0.300 nan 8.230 nan 0.000 0.475 76 D N -0.173 120.185 120.400 -0.070 0.000 2.389 76 D HA 0.042 4.678 4.640 -0.007 0.000 0.247 76 D C -0.000 176.463 176.300 0.272 0.000 1.128 76 D CA 0.177 54.319 54.000 0.237 0.000 0.884 76 D CB 0.269 41.199 40.800 0.217 0.000 1.194 76 D HN 0.135 nan 8.370 nan 0.000 0.441 77 H N 1.223 120.385 119.070 0.153 0.000 2.756 77 H HA -0.158 4.392 4.556 -0.009 0.000 0.315 77 H C -0.449 174.918 175.328 0.066 0.000 1.210 77 H CA 0.864 56.963 56.048 0.085 0.000 1.150 77 H CB -0.711 29.073 29.762 0.037 0.000 1.463 77 H HN 0.238 nan 8.280 nan 0.000 0.427 78 R N -0.224 120.371 120.500 0.158 0.000 2.867 78 R HA 0.532 4.868 4.340 -0.007 0.000 0.268 78 R C -0.812 175.587 176.300 0.165 0.000 1.014 78 R CA -1.058 55.116 56.100 0.122 0.000 0.946 78 R CB 1.202 31.557 30.300 0.092 0.000 1.208 78 R HN 0.092 nan 8.270 nan 0.000 0.477 79 F N 1.772 121.717 119.950 -0.008 0.000 2.402 79 F HA 0.500 5.022 4.527 -0.007 0.000 0.355 79 F C -0.222 175.704 175.800 0.210 0.000 1.123 79 F CA -0.783 57.256 58.000 0.066 0.000 1.021 79 F CB 0.730 39.670 39.000 -0.100 0.000 1.160 79 F HN 0.305 nan 8.300 nan 0.000 0.451 80 I N 8.031 128.579 120.570 -0.036 0.000 2.312 80 I HA 0.341 4.507 4.170 -0.007 0.000 0.291 80 I C -0.478 175.716 176.117 0.129 0.000 1.031 80 I CA -0.352 61.004 61.300 0.093 0.000 1.293 80 I CB 1.128 39.174 38.000 0.076 0.000 1.403 80 I HN 0.542 nan 8.210 nan 0.000 0.484 81 I N 5.873 126.608 120.570 0.275 0.000 2.498 81 I HA 0.297 4.463 4.170 -0.007 0.000 0.290 81 I C -0.559 175.671 176.117 0.189 0.000 1.032 81 I CA -0.613 60.892 61.300 0.340 0.000 1.073 81 I CB 1.847 40.108 38.000 0.434 0.000 1.251 81 I HN 0.446 nan 8.210 nan 0.000 0.426 82 D N 6.235 126.756 120.400 0.202 0.000 2.425 82 D HA 0.035 4.671 4.640 -0.007 0.000 0.247 82 D C 1.111 177.478 176.300 0.112 0.000 1.147 82 D CA 0.353 54.437 54.000 0.140 0.000 0.879 82 D CB 1.189 42.214 40.800 0.374 0.000 1.179 82 D HN 0.627 nan 8.370 nan 0.000 0.456 83 I N 2.659 123.234 120.570 0.007 0.000 2.423 83 I HA -0.265 3.900 4.170 -0.007 0.000 0.254 83 I C 0.594 176.548 176.117 -0.271 0.000 1.151 83 I CA 1.214 62.386 61.300 -0.214 0.000 1.421 83 I CB 0.279 38.201 38.000 -0.130 0.000 1.079 83 I HN 0.311 nan 8.210 nan 0.000 0.431 84 D N 0.658 120.979 120.400 -0.131 0.000 2.340 84 D HA -0.038 4.598 4.640 -0.007 0.000 0.220 84 D C 0.394 176.334 176.300 -0.600 0.000 1.039 84 D CA 0.253 54.121 54.000 -0.218 0.000 0.866 84 D CB -0.351 40.454 40.800 0.009 0.000 0.913 84 D HN 0.285 nan 8.370 nan 0.000 0.523 85 D N 0.933 120.993 120.400 -0.566 0.000 2.531 85 D HA -0.058 4.578 4.640 -0.007 0.000 0.239 85 D C -1.476 174.502 176.300 -0.537 0.000 1.144 85 D CA -1.168 52.297 54.000 -0.892 0.000 0.869 85 D CB 1.519 42.194 40.800 -0.210 0.000 1.160 85 D HN 0.029 nan 8.370 nan 0.000 0.484 86 P HA -0.044 nan 4.420 nan 0.000 0.226 86 P C 1.385 178.615 177.300 -0.116 0.000 1.153 86 P CA 0.570 63.495 63.100 -0.290 0.000 0.777 86 P CB 0.209 31.764 31.700 -0.242 0.000 0.794 87 L N -2.409 118.764 121.223 -0.083 0.000 2.599 87 L HA 0.063 4.399 4.340 -0.007 0.000 0.230 87 L C 2.101 178.947 176.870 -0.040 0.000 1.141 87 L CA 0.063 54.883 54.840 -0.033 0.000 0.877 87 L CB -0.757 41.300 42.059 -0.004 0.000 1.009 87 L HN -0.118 nan 8.230 nan 0.000 0.447 88 F N 2.952 122.809 119.950 -0.155 0.000 2.065 88 F HA -0.177 4.348 4.527 -0.004 0.000 0.298 88 F C -0.277 175.453 175.800 -0.117 0.000 1.112 88 F CA 1.941 59.846 58.000 -0.158 0.000 1.212 88 F CB -0.891 38.015 39.000 -0.157 0.000 0.975 88 F HN 0.098 nan 8.300 nan 0.000 0.476 89 P HA -0.056 nan 4.420 nan 0.000 0.233 89 P C 1.103 178.387 177.300 -0.026 0.000 1.167 89 P CA 1.519 64.664 63.100 0.076 0.000 0.770 89 P CB -0.129 31.614 31.700 0.072 0.000 0.837 90 T N -0.062 114.457 114.554 -0.058 0.000 2.976 90 T HA 0.115 4.461 4.350 -0.007 0.000 0.257 90 T C 1.827 176.468 174.700 -0.098 0.000 1.051 90 T CA 0.719 62.782 62.100 -0.061 0.000 1.141 90 T CB -0.380 68.462 68.868 -0.043 0.000 0.881 90 T HN 0.072 nan 8.240 nan 0.000 0.461 91 L N -0.129 120.983 121.223 -0.185 0.000 2.375 91 L HA 0.286 4.622 4.340 -0.007 0.000 0.215 91 L C 0.261 176.934 176.870 -0.328 0.000 1.108 91 L CA 0.521 55.216 54.840 -0.242 0.000 0.830 91 L CB 0.161 42.027 42.059 -0.321 0.000 0.959 91 L HN 0.151 nan 8.230 nan 0.000 0.457 92 L N 0.622 121.617 121.223 -0.380 0.000 2.892 92 L HA 0.237 4.573 4.340 -0.007 0.000 0.251 92 L C -1.481 175.470 176.870 0.135 0.000 1.339 92 L CA -0.639 54.112 54.840 -0.148 0.000 0.900 92 L CB 0.654 42.295 42.059 -0.696 0.000 1.246 92 L HN -0.174 nan 8.230 nan 0.000 0.524 93 P HA -0.150 nan 4.420 nan 0.000 0.223 93 P C 0.858 178.124 177.300 -0.056 0.000 1.151 93 P CA 1.321 64.442 63.100 0.035 0.000 0.787 93 P CB 0.190 31.872 31.700 -0.029 0.000 0.788 94 H N -1.724 117.335 119.070 -0.018 0.000 2.546 94 H HA 0.116 4.667 4.556 -0.008 0.000 0.277 94 H C 0.514 175.374 175.328 -0.780 0.000 1.004 94 H CA 0.875 56.664 56.048 -0.431 0.000 1.231 94 H CB -0.713 28.634 29.762 -0.692 0.000 1.382 94 H HN 0.194 nan 8.280 nan 0.000 0.580 95 F N -1.321 118.632 119.950 0.005 0.000 2.814 95 F HA 0.417 4.939 4.527 -0.009 0.000 0.326 95 F C 1.623 177.517 175.800 0.157 0.000 1.159 95 F CA -0.126 57.892 58.000 0.030 0.000 1.234 95 F CB 0.303 39.299 39.000 -0.006 0.000 1.016 95 F HN 0.089 nan 8.300 nan 0.000 0.510 96 A N 0.441 123.367 122.820 0.177 0.000 1.940 96 A HA -0.234 4.082 4.320 -0.007 0.000 0.219 96 A C 1.883 179.550 177.584 0.138 0.000 1.176 96 A CA 2.269 54.414 52.037 0.180 0.000 0.631 96 A CB -0.555 18.481 19.000 0.060 0.000 0.814 96 A HN 0.447 nan 8.150 nan 0.000 0.446 97 D N -1.767 118.683 120.400 0.083 0.000 2.328 97 D HA 0.047 4.683 4.640 -0.007 0.000 0.226 97 D C 0.470 176.798 176.300 0.047 0.000 1.066 97 D CA 0.298 54.322 54.000 0.041 0.000 0.861 97 D CB -0.466 40.341 40.800 0.012 0.000 0.912 97 D HN 0.447 nan 8.370 nan 0.000 0.521 98 K N -0.859 119.601 120.400 0.101 0.000 3.160 98 K HA -0.211 4.105 4.320 -0.007 0.000 0.280 98 K C 0.975 177.629 176.600 0.090 0.000 1.154 98 K CA 0.837 57.163 56.287 0.065 0.000 0.822 98 K CB -1.878 30.569 32.500 -0.088 0.000 1.239 98 K HN 0.415 nan 8.250 nan 0.000 0.489 99 S N -0.973 114.792 115.700 0.109 0.000 2.441 99 S HA 0.144 4.610 4.470 -0.007 0.000 0.224 99 S C 1.223 175.889 174.600 0.110 0.000 1.043 99 S CA 0.204 58.457 58.200 0.089 0.000 0.948 99 S CB 0.520 63.752 63.200 0.054 0.000 0.810 99 S HN 0.381 nan 8.310 nan 0.000 0.504 100 A N 1.832 124.749 122.820 0.163 0.000 3.293 100 A HA 0.671 4.986 4.320 -0.007 0.000 0.282 100 A C -0.195 177.428 177.584 0.065 0.000 1.394 100 A CA -0.650 51.480 52.037 0.154 0.000 1.118 100 A CB -0.515 18.615 19.000 0.216 0.000 1.133 100 A HN 0.484 nan 8.150 nan 0.000 0.627 101 L N 0.502 121.717 121.223 -0.013 0.000 2.317 101 L HA 0.511 4.847 4.340 -0.007 0.000 0.281 101 L C -0.625 176.116 176.870 -0.215 0.000 1.024 101 L CA -0.987 53.722 54.840 -0.218 0.000 0.810 101 L CB 2.018 43.900 42.059 -0.295 0.000 1.240 101 L HN 0.077 nan 8.230 nan 0.000 0.427 102 V N 1.531 121.262 119.914 -0.306 0.000 2.318 102 V HA 0.242 4.358 4.120 -0.007 0.000 0.271 102 V C -0.329 175.585 176.094 -0.300 0.000 1.030 102 V CA -0.533 61.660 62.300 -0.177 0.000 0.844 102 V CB 0.342 32.112 31.823 -0.089 0.000 1.015 102 V HN 0.597 nan 8.190 nan 0.000 0.460 106 E N 0.723 121.081 120.200 0.263 0.000 2.515 106 E HA 0.025 4.371 4.350 -0.007 0.000 0.201 106 E C 1.185 178.187 176.600 0.671 0.000 1.071 106 E CA 1.092 57.704 56.400 0.354 0.000 0.880 106 E CB 0.046 29.955 29.700 0.348 0.000 0.828 106 E HN 0.480 nan 8.360 nan 0.000 0.540 107 G N -0.584 108.546 108.800 0.550 0.000 2.195 107 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.224 107 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.224 107 G C 0.008 175.284 174.900 0.628 0.000 0.990 107 G CA 0.162 45.616 45.100 0.590 0.000 0.639 107 G HN 0.361 nan 8.290 nan 0.000 0.514 108 Y N -0.082 120.547 120.300 0.547 0.000 2.519 108 Y HA 0.871 5.417 4.550 -0.007 0.000 0.324 108 Y C 0.160 176.072 175.900 0.021 0.000 1.214 108 Y CA -1.545 56.709 58.100 0.257 0.000 1.260 108 Y CB 1.103 39.704 38.460 0.235 0.000 1.311 108 Y HN 0.836 nan 8.280 nan 0.000 0.505 109 A N 2.016 124.552 122.820 -0.473 0.000 2.401 109 A HA 0.812 5.128 4.320 -0.007 0.000 0.310 109 A C -0.839 176.586 177.584 -0.265 0.000 1.075 109 A CA -1.263 50.292 52.037 -0.804 0.000 0.746 109 A CB 1.341 19.317 19.000 -1.706 0.000 1.277 109 A HN 0.851 nan 8.150 nan 0.000 0.425 110 R N 0.152 120.509 120.500 -0.239 0.000 2.732 110 R HA 0.579 4.915 4.340 -0.007 0.000 0.278 110 R C -0.124 175.962 176.300 -0.358 0.000 0.976 110 R CA -0.782 55.247 56.100 -0.117 0.000 0.963 110 R CB 1.911 32.275 30.300 0.107 0.000 1.150 110 R HN 0.751 nan 8.270 nan 0.000 0.478 111 V N -1.070 118.496 119.914 -0.580 0.000 3.096 111 V HA 0.094 4.210 4.120 -0.007 0.000 0.306 111 V C 0.210 175.820 176.094 -0.807 0.000 1.088 111 V CA -0.506 61.194 62.300 -1.000 0.000 1.129 111 V CB 0.838 31.547 31.823 -1.858 0.000 1.014 111 V HN 0.634 nan 8.190 nan 0.000 0.486 112 D N 1.635 121.743 120.400 -0.488 0.000 2.336 112 D HA 0.219 4.855 4.640 -0.007 0.000 0.249 112 D C 0.493 176.725 176.300 -0.114 0.000 1.213 112 D CA -0.171 53.731 54.000 -0.163 0.000 0.870 112 D CB 0.412 41.226 40.800 0.023 0.000 1.076 112 D HN 0.520 nan 8.370 nan 0.000 0.483 113 F N 1.857 121.838 119.950 0.051 0.000 2.365 113 F HA -0.056 4.466 4.527 -0.009 0.000 0.300 113 F C 2.255 178.100 175.800 0.074 0.000 1.090 113 F CA 0.366 58.411 58.000 0.075 0.000 1.408 113 F CB 0.078 39.105 39.000 0.045 0.000 1.060 113 F HN 0.395 nan 8.300 nan 0.000 0.534 114 E N 0.426 120.745 120.200 0.199 0.000 2.171 114 E HA -0.261 4.085 4.350 -0.007 0.000 0.197 114 E C 2.238 178.887 176.600 0.082 0.000 0.997 114 E CA 1.001 57.474 56.400 0.122 0.000 0.810 114 E CB -0.438 29.316 29.700 0.091 0.000 0.738 114 E HN 0.458 nan 8.360 nan 0.000 0.467 115 R N 1.389 121.936 120.500 0.079 0.000 2.235 115 R HA -0.064 4.272 4.340 -0.007 0.000 0.213 115 R C 1.935 178.189 176.300 -0.075 0.000 1.059 115 R CA 0.923 57.015 56.100 -0.014 0.000 0.997 115 R CB -0.117 30.153 30.300 -0.050 0.000 0.884 115 R HN 0.253 nan 8.270 nan 0.000 0.462 116 I N -2.295 118.274 120.570 -0.002 0.000 3.936 116 I HA 0.322 4.488 4.170 -0.007 0.000 0.330 116 I C -0.639 175.502 176.117 0.039 0.000 1.509 116 I CA -0.887 60.389 61.300 -0.040 0.000 1.126 116 I CB 0.339 38.274 38.000 -0.109 0.000 1.115 116 I HN -0.198 nan 8.210 nan 0.000 0.424 117 K N 2.201 122.637 120.400 0.061 0.000 2.561 117 K HA 0.191 4.507 4.320 -0.007 0.000 0.280 117 K C 1.400 178.021 176.600 0.035 0.000 0.975 117 K CA 1.525 57.846 56.287 0.057 0.000 1.024 117 K CB 0.166 32.695 32.500 0.049 0.000 0.883 117 K HN 0.546 nan 8.250 nan 0.000 0.496 118 G N 1.494 110.315 108.800 0.034 0.000 2.175 118 G HA2 -0.257 3.698 3.960 -0.007 0.000 0.265 118 G HA3 -0.257 3.698 3.960 -0.007 0.000 0.265 118 G C -0.126 174.791 174.900 0.028 0.000 0.979 118 G CA 0.214 45.330 45.100 0.027 0.000 0.663 118 G HN 0.562 nan 8.290 nan 0.000 0.533 119 E N 0.896 121.113 120.200 0.028 0.000 2.349 119 E HA 0.443 4.788 4.350 -0.007 0.000 0.265 119 E C 1.136 177.759 176.600 0.038 0.000 1.064 119 E CA 0.326 56.742 56.400 0.027 0.000 0.886 119 E CB 1.181 30.870 29.700 -0.017 0.000 1.036 119 E HN 0.613 nan 8.360 nan 0.000 0.413 120 S N 0.749 116.473 115.700 0.040 0.000 2.566 120 S HA -0.002 4.464 4.470 -0.007 0.000 0.280 120 S C 1.305 175.929 174.600 0.040 0.000 1.343 120 S CA -0.138 58.084 58.200 0.036 0.000 1.036 120 S CB 0.952 64.173 63.200 0.036 0.000 0.866 120 S HN 0.410 nan 8.310 nan 0.000 0.526 121 S N 2.959 118.676 115.700 0.028 0.000 2.372 121 S HA -0.072 4.394 4.470 -0.007 0.000 0.227 121 S C -0.826 173.790 174.600 0.026 0.000 1.044 121 S CA 1.974 60.188 58.200 0.024 0.000 1.050 121 S CB -1.542 61.664 63.200 0.011 0.000 0.901 121 S HN 0.744 nan 8.310 nan 0.000 0.447 122 P HA -0.017 nan 4.420 nan 0.000 0.217 122 P C 1.258 178.571 177.300 0.021 0.000 1.150 122 P CA 0.714 63.820 63.100 0.011 0.000 0.832 122 P CB -0.060 31.644 31.700 0.006 0.000 0.787 123 I N -1.040 119.560 120.570 0.050 0.000 2.179 123 I HA -0.177 3.989 4.170 -0.007 0.000 0.242 123 I C 2.278 178.507 176.117 0.187 0.000 1.088 123 I CA 1.487 62.842 61.300 0.093 0.000 1.357 123 I CB -1.558 36.494 38.000 0.087 0.000 1.051 123 I HN -0.021 nan 8.210 nan 0.000 0.409 124 L N 0.290 121.614 121.223 0.169 0.000 2.079 124 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 124 L C 2.469 179.447 176.870 0.180 0.000 1.081 124 L CA 1.375 56.351 54.840 0.227 0.000 0.752 124 L CB -0.619 41.514 42.059 0.122 0.000 0.896 124 L HN 0.262 nan 8.230 nan 0.000 0.433 125 E N 0.017 120.261 120.200 0.072 0.000 2.051 125 E HA -0.259 4.087 4.350 -0.007 0.000 0.192 125 E C 2.071 178.658 176.600 -0.023 0.000 0.991 125 E CA 1.188 57.597 56.400 0.015 0.000 0.799 125 E CB -0.235 29.456 29.700 -0.015 0.000 0.748 125 E HN 0.261 nan 8.360 nan 0.000 0.449 126 L N 0.259 121.442 121.223 -0.066 0.000 1.971 126 L HA -0.256 4.080 4.340 -0.007 0.000 0.215 126 L C 2.019 178.754 176.870 -0.224 0.000 1.072 126 L CA 1.897 56.603 54.840 -0.225 0.000 0.758 126 L CB -0.612 41.278 42.059 -0.282 0.000 0.889 126 L HN 0.131 nan 8.230 nan 0.000 0.433 127 Y N -0.039 120.365 120.300 0.172 0.000 2.314 127 Y HA -0.084 4.464 4.550 -0.003 0.000 0.293 127 Y C 2.523 178.621 175.900 0.330 0.000 1.129 127 Y CA 1.077 59.344 58.100 0.280 0.000 1.201 127 Y CB -0.386 38.191 38.460 0.196 0.000 0.999 127 Y HN 0.266 nan 8.280 nan 0.000 0.541 128 E N -0.187 120.303 120.200 0.484 0.000 2.273 128 E HA -0.164 4.182 4.350 -0.007 0.000 0.198 128 E C 2.042 178.723 176.600 0.135 0.000 1.002 128 E CA 1.262 57.856 56.400 0.325 0.000 0.828 128 E CB -0.246 29.497 29.700 0.071 0.000 0.747 128 E HN 0.421 nan 8.360 nan 0.000 0.491 129 S N 0.101 115.766 115.700 -0.057 0.000 2.436 129 S HA -0.012 4.454 4.470 -0.007 0.000 0.228 129 S C 0.520 175.009 174.600 -0.186 0.000 1.014 129 S CA 0.286 58.346 58.200 -0.234 0.000 0.950 129 S CB -0.060 62.818 63.200 -0.537 0.000 0.784 129 S HN 0.071 nan 8.310 nan 0.000 0.504 130 F N 1.724 121.739 119.950 0.108 0.000 2.420 130 F HA 0.402 4.925 4.527 -0.006 0.000 0.352 130 F C -0.019 175.837 175.800 0.093 0.000 1.108 130 F CA -0.932 57.134 58.000 0.109 0.000 1.162 130 F CB 0.754 39.768 39.000 0.024 0.000 1.118 130 F HN -0.234 nan 8.300 nan 0.000 0.510 131 V N 5.244 125.344 119.914 0.310 0.000 2.328 131 V HA 0.336 4.452 4.120 -0.007 0.000 0.278 131 V C -0.357 175.830 176.094 0.155 0.000 1.021 131 V CA -0.752 61.656 62.300 0.180 0.000 0.838 131 V CB 1.351 33.207 31.823 0.055 0.000 0.999 131 V HN 0.466 nan 8.190 nan 0.000 0.447 132 V N 6.642 126.608 119.914 0.087 0.000 2.407 132 V HA 0.570 4.686 4.120 -0.007 0.000 0.278 132 V C 0.072 176.108 176.094 -0.096 0.000 1.037 132 V CA -0.391 61.910 62.300 0.003 0.000 0.900 132 V CB 1.639 33.422 31.823 -0.066 0.000 0.983 132 V HN 0.718 nan 8.190 nan 0.000 0.459 133 V N 2.875 122.681 119.914 -0.181 0.000 3.046 133 V HA 0.650 4.765 4.120 -0.007 0.000 0.316 133 V C 0.082 175.986 176.094 -0.317 0.000 1.104 133 V CA -1.149 60.884 62.300 -0.444 0.000 1.006 133 V CB 2.185 33.229 31.823 -1.298 0.000 1.058 133 V HN 0.728 nan 8.190 nan 0.000 0.440 134 R N 1.958 122.288 120.500 -0.283 0.000 3.863 134 R HA 0.537 4.873 4.340 -0.007 0.000 0.304 134 R C -1.148 175.164 176.300 0.020 0.000 1.485 134 R CA 0.086 56.153 56.100 -0.056 0.000 1.355 134 R CB -0.162 30.140 30.300 0.003 0.000 1.457 134 R HN 0.814 nan 8.270 nan 0.000 0.669 135 F N -4.674 115.300 119.950 0.040 0.000 2.744 135 F HA 0.253 4.776 4.527 -0.007 0.000 0.311 135 F C -0.894 174.964 175.800 0.096 0.000 1.144 135 F CA -1.537 56.490 58.000 0.045 0.000 0.938 135 F CB 0.726 39.715 39.000 -0.018 0.000 1.292 135 F HN -0.277 nan 8.300 nan 0.000 0.444 136 V N 3.666 123.780 119.914 0.333 0.000 2.479 136 V HA 0.328 4.444 4.120 -0.007 0.000 0.281 136 V C -1.812 174.472 176.094 0.318 0.000 1.031 136 V CA -1.741 60.681 62.300 0.202 0.000 1.038 136 V CB 0.905 32.663 31.823 -0.109 0.000 0.981 136 V HN 0.633 nan 8.190 nan 0.000 0.478 137 P HA 0.117 nan 4.420 nan 0.000 0.232 137 P C 0.249 177.772 177.300 0.372 0.000 1.738 137 P CA -0.052 63.272 63.100 0.373 0.000 0.948 137 P CB -0.941 30.944 31.700 0.309 0.000 1.943 138 T N -2.962 111.741 114.554 0.249 0.000 2.788 138 T HA 0.182 4.528 4.350 -0.007 0.000 0.287 138 T C 1.521 176.304 174.700 0.138 0.000 1.007 138 T CA -0.354 61.872 62.100 0.209 0.000 1.005 138 T CB 0.402 69.336 68.868 0.109 0.000 1.012 138 T HN -0.029 nan 8.240 nan 0.000 0.530 139 S N 0.799 116.601 115.700 0.171 0.000 2.370 139 S HA -0.146 4.320 4.470 -0.007 0.000 0.226 139 S C 1.970 176.611 174.600 0.069 0.000 1.033 139 S CA 1.663 59.968 58.200 0.175 0.000 1.011 139 S CB -0.535 62.870 63.200 0.343 0.000 0.852 139 S HN 0.843 nan 8.310 nan 0.000 0.457 140 E N 1.301 121.538 120.200 0.063 0.000 2.077 140 E HA -0.050 4.296 4.350 -0.007 0.000 0.193 140 E C 2.358 178.927 176.600 -0.051 0.000 0.989 140 E CA 1.218 57.630 56.400 0.020 0.000 0.800 140 E CB -0.283 29.428 29.700 0.019 0.000 0.746 140 E HN 0.290 nan 8.360 nan 0.000 0.452 141 S N 0.161 115.814 115.700 -0.079 0.000 2.355 141 S HA -0.090 4.375 4.470 -0.007 0.000 0.222 141 S C 1.990 176.349 174.600 -0.401 0.000 1.031 141 S CA 0.804 58.853 58.200 -0.253 0.000 0.993 141 S CB -0.221 62.894 63.200 -0.142 0.000 0.859 141 S HN 0.173 nan 8.310 nan 0.000 0.453 142 I N 1.697 122.139 120.570 -0.214 0.000 2.208 142 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 142 I C 2.653 178.722 176.117 -0.080 0.000 1.097 142 I CA 1.174 62.388 61.300 -0.143 0.000 1.363 142 I CB -0.453 37.244 38.000 -0.505 0.000 1.051 142 I HN 0.266 nan 8.210 nan 0.000 0.413 143 A N 0.052 122.811 122.820 -0.101 0.000 1.902 143 A HA -0.211 4.105 4.320 -0.007 0.000 0.217 143 A C 2.479 180.069 177.584 0.009 0.000 1.181 143 A CA 2.272 54.328 52.037 0.031 0.000 0.623 143 A CB -0.790 18.265 19.000 0.091 0.000 0.818 143 A HN 0.408 nan 8.150 nan 0.000 0.443 144 S N -1.677 114.000 115.700 -0.038 0.000 2.368 144 S HA -0.200 4.266 4.470 -0.007 0.000 0.225 144 S C 1.540 176.149 174.600 0.015 0.000 1.030 144 S CA 1.427 59.606 58.200 -0.035 0.000 0.999 144 S CB -0.479 62.672 63.200 -0.081 0.000 0.844 144 S HN 0.839 nan 8.310 nan 0.000 0.459 145 W N 2.403 123.557 121.300 -0.243 0.000 2.381 145 W HA 0.057 4.713 4.660 -0.007 0.000 0.301 145 W C 1.601 178.118 176.519 -0.004 0.000 1.205 145 W CA 0.732 57.990 57.345 -0.145 0.000 1.285 145 W CB -0.636 28.702 29.460 -0.203 0.000 1.133 145 W HN 0.184 nan 8.180 nan 0.000 0.521 146 L N 0.328 121.500 121.223 -0.084 0.000 2.093 146 L HA -0.184 4.152 4.340 -0.007 0.000 0.208 146 L C 2.472 179.261 176.870 -0.134 0.000 1.085 146 L CA 0.952 55.684 54.840 -0.180 0.000 0.755 146 L CB -1.189 40.899 42.059 0.049 0.000 0.904 146 L HN 0.082 nan 8.230 nan 0.000 0.435 147 L N 0.200 121.384 121.223 -0.065 0.000 2.012 147 L HA -0.223 4.113 4.340 -0.007 0.000 0.210 147 L C 2.330 179.164 176.870 -0.061 0.000 1.073 147 L CA 1.825 56.627 54.840 -0.062 0.000 0.748 147 L CB -0.459 41.584 42.059 -0.026 0.000 0.891 147 L HN 0.193 nan 8.230 nan 0.000 0.431 148 E N -0.664 119.514 120.200 -0.037 0.000 2.038 148 E HA -0.277 4.069 4.350 -0.007 0.000 0.195 148 E C 2.112 178.681 176.600 -0.053 0.000 1.000 148 E CA 1.642 58.034 56.400 -0.013 0.000 0.803 148 E CB -0.457 29.280 29.700 0.063 0.000 0.750 148 E HN 0.461 nan 8.360 nan 0.000 0.448 149 L N 0.975 122.117 121.223 -0.136 0.000 2.012 149 L HA -0.201 4.135 4.340 -0.007 0.000 0.210 149 L C 2.022 178.860 176.870 -0.054 0.000 1.073 149 L CA 1.688 56.437 54.840 -0.152 0.000 0.748 149 L CB -0.545 41.304 42.059 -0.349 0.000 0.891 149 L HN 0.135 nan 8.230 nan 0.000 0.431 150 L N -0.753 120.416 121.223 -0.090 0.000 2.046 150 L HA -0.198 4.138 4.340 -0.007 0.000 0.208 150 L C 2.837 179.691 176.870 -0.027 0.000 1.077 150 L CA 1.368 56.176 54.840 -0.054 0.000 0.747 150 L CB -0.578 41.326 42.059 -0.258 0.000 0.896 150 L HN 0.241 nan 8.230 nan 0.000 0.432 151 R N -0.178 120.293 120.500 -0.048 0.000 2.105 151 R HA -0.155 4.181 4.340 -0.007 0.000 0.239 151 R C 2.480 178.754 176.300 -0.043 0.000 1.135 151 R CA 1.764 57.843 56.100 -0.035 0.000 0.967 151 R CB -0.448 29.837 30.300 -0.025 0.000 0.861 151 R HN 0.518 nan 8.270 nan 0.000 0.442 152 S N -0.184 115.487 115.700 -0.049 0.000 2.515 152 S HA 0.016 4.482 4.470 -0.007 0.000 0.231 152 S C 1.614 176.150 174.600 -0.108 0.000 0.987 152 S CA 0.441 58.604 58.200 -0.062 0.000 0.936 152 S CB 0.175 63.345 63.200 -0.050 0.000 0.766 152 S HN 0.222 nan 8.310 nan 0.000 0.528 153 R N -0.565 119.850 120.500 -0.141 0.000 2.513 153 R HA 0.411 4.747 4.340 -0.007 0.000 0.245 153 R C 1.059 177.194 176.300 -0.275 0.000 0.908 153 R CA -0.126 55.802 56.100 -0.286 0.000 1.023 153 R CB 0.067 30.060 30.300 -0.511 0.000 1.338 153 R HN 0.369 nan 8.270 nan 0.000 0.575 154 I N 1.413 121.906 120.570 -0.129 0.000 3.419 154 I HA -0.044 4.122 4.170 -0.007 0.000 0.286 154 I C 2.228 178.299 176.117 -0.077 0.000 1.268 154 I CA 0.849 62.109 61.300 -0.066 0.000 1.414 154 I CB -0.234 37.775 38.000 0.014 0.000 1.074 154 I HN 0.206 nan 8.210 nan 0.000 0.457 155 Q N 1.778 121.527 119.800 -0.086 0.000 2.096 155 Q HA -0.166 4.170 4.340 -0.007 0.000 0.204 155 Q C -0.662 175.293 176.000 -0.075 0.000 0.982 155 Q CA 2.095 57.858 55.803 -0.067 0.000 0.850 155 Q CB -0.600 28.101 28.738 -0.061 0.000 0.901 155 Q HN 0.255 nan 8.270 nan 0.000 0.422 156 P HA -0.148 nan 4.420 nan 0.000 0.223 156 P C 0.484 177.721 177.300 -0.105 0.000 1.144 156 P CA 1.045 64.082 63.100 -0.106 0.000 0.783 156 P CB -0.019 31.598 31.700 -0.138 0.000 0.771 157 L N -2.423 118.738 121.223 -0.105 0.000 2.478 157 L HA 0.107 4.443 4.340 -0.007 0.000 0.223 157 L C 1.587 178.432 176.870 -0.043 0.000 1.140 157 L CA 0.785 55.572 54.840 -0.089 0.000 0.842 157 L CB -1.116 40.903 42.059 -0.067 0.000 0.953 157 L HN 0.128 nan 8.230 nan 0.000 0.452 158 G N 0.882 109.660 108.800 -0.038 0.000 2.168 158 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.257 158 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.257 158 G C 0.212 175.108 174.900 -0.007 0.000 0.997 158 G CA 0.433 45.520 45.100 -0.021 0.000 0.708 158 G HN 0.330 nan 8.290 nan 0.000 0.520 159 V N -3.814 116.099 119.914 -0.002 0.000 3.113 159 V HA 0.918 5.034 4.120 -0.007 0.000 0.316 159 V C 0.075 176.177 176.094 0.014 0.000 1.125 159 V CA -0.985 61.322 62.300 0.013 0.000 1.026 159 V CB 2.089 33.925 31.823 0.021 0.000 1.080 159 V HN 0.485 nan 8.190 nan 0.000 0.444 160 K N 1.107 121.522 120.400 0.026 0.000 2.156 160 K HA 0.683 4.999 4.320 -0.007 0.000 0.254 160 K C -1.231 175.390 176.600 0.034 0.000 0.950 160 K CA -0.688 55.614 56.287 0.025 0.000 0.849 160 K CB 2.114 34.632 32.500 0.030 0.000 1.100 160 K HN 0.672 nan 8.250 nan 0.000 0.434 161 V N 4.325 124.252 119.914 0.023 0.000 2.372 161 V HA -0.007 4.109 4.120 -0.007 0.000 0.261 161 V C 1.271 177.391 176.094 0.043 0.000 1.055 161 V CA 0.012 62.327 62.300 0.025 0.000 0.930 161 V CB 0.399 32.216 31.823 -0.010 0.000 1.031 161 V HN 0.976 nan 8.190 nan 0.000 0.479 162 S N 2.984 118.728 115.700 0.074 0.000 2.425 162 S HA 0.089 4.555 4.470 -0.007 0.000 0.225 162 S C 0.785 175.424 174.600 0.065 0.000 1.024 162 S CA 0.387 58.639 58.200 0.087 0.000 0.951 162 S CB 0.111 63.376 63.200 0.109 0.000 0.796 162 S HN 0.988 nan 8.310 nan 0.000 0.498 163 S N -0.803 114.911 115.700 0.023 0.000 2.587 163 S HA 0.670 5.136 4.470 -0.007 0.000 0.269 163 S C -1.549 173.060 174.600 0.015 0.000 1.154 163 S CA -0.845 57.290 58.200 -0.109 0.000 0.824 163 S CB 1.556 64.448 63.200 -0.513 0.000 1.118 163 S HN 0.255 nan 8.310 nan 0.000 0.462 164 V N 1.539 121.435 119.914 -0.030 0.000 2.531 164 V HA 0.530 4.646 4.120 -0.007 0.000 0.301 164 V C -0.574 175.557 176.094 0.062 0.000 1.034 164 V CA -0.520 61.824 62.300 0.073 0.000 0.865 164 V CB 1.586 33.440 31.823 0.052 0.000 0.995 164 V HN 0.953 nan 8.190 nan 0.000 0.424 165 E N 3.456 123.748 120.200 0.153 0.000 2.214 165 E HA 0.524 4.870 4.350 -0.007 0.000 0.274 165 E C -1.503 175.240 176.600 0.237 0.000 0.977 165 E CA -0.553 55.931 56.400 0.140 0.000 0.827 165 E CB 2.505 32.287 29.700 0.137 0.000 1.130 165 E HN 0.505 nan 8.360 nan 0.000 0.394 166 F N 3.007 122.995 119.950 0.064 0.000 2.553 166 F HA 0.305 4.827 4.527 -0.008 0.000 0.335 166 F C -1.669 174.154 175.800 0.039 0.000 1.148 166 F CA -0.972 57.074 58.000 0.078 0.000 0.963 166 F CB 0.622 39.675 39.000 0.090 0.000 1.217 166 F HN 0.250 nan 8.300 nan 0.000 0.441 167 L N 5.988 126.925 121.223 -0.477 0.000 2.260 167 L HA 0.292 4.628 4.340 -0.007 0.000 0.289 167 L C 1.326 177.875 176.870 -0.535 0.000 1.057 167 L CA 0.298 54.928 54.840 -0.350 0.000 0.811 167 L CB 1.178 43.098 42.059 -0.231 0.000 1.184 167 L HN 0.751 nan 8.230 nan 0.000 0.429 168 E N 1.780 121.809 120.200 -0.285 0.000 2.190 168 E HA -0.024 4.322 4.350 -0.007 0.000 0.191 168 E C 0.282 176.693 176.600 -0.315 0.000 0.978 168 E CA 0.930 57.145 56.400 -0.310 0.000 0.839 168 E CB 0.542 30.123 29.700 -0.198 0.000 0.787 168 E HN 0.700 nan 8.360 nan 0.000 0.473 169 T N -3.402 111.047 114.554 -0.175 0.000 2.841 169 T HA 0.349 4.695 4.350 -0.007 0.000 0.296 169 T C -2.430 172.220 174.700 -0.082 0.000 1.166 169 T CA -1.609 60.438 62.100 -0.088 0.000 1.007 169 T CB 1.506 70.364 68.868 -0.017 0.000 1.253 169 T HN -0.291 nan 8.240 nan 0.000 0.511 170 P HA 0.065 nan 4.420 nan 0.000 0.221 170 P C 0.853 178.132 177.300 -0.034 0.000 1.145 170 P CA 0.984 64.054 63.100 -0.050 0.000 0.795 170 P CB 0.075 31.753 31.700 -0.037 0.000 0.775 171 K N -0.841 119.545 120.400 -0.023 0.000 2.367 171 K HA 0.159 4.475 4.320 -0.007 0.000 0.194 171 K C 0.408 177.004 176.600 -0.007 0.000 1.027 171 K CA 0.242 56.523 56.287 -0.010 0.000 1.075 171 K CB 0.331 32.831 32.500 -0.001 0.000 0.845 171 K HN 0.185 nan 8.250 nan 0.000 0.529 172 S N 0.977 116.667 115.700 -0.017 0.000 2.548 172 S HA 0.624 5.090 4.470 -0.007 0.000 0.276 172 S C -0.844 173.747 174.600 -0.016 0.000 1.129 172 S CA -1.083 57.113 58.200 -0.006 0.000 0.931 172 S CB 2.016 65.219 63.200 0.004 0.000 1.068 172 S HN 0.309 nan 8.310 nan 0.000 0.480 173 R N 0.661 121.168 120.500 0.011 0.000 2.710 173 R HA 0.891 5.227 4.340 -0.007 0.000 0.270 173 R C -1.241 175.096 176.300 0.062 0.000 1.021 173 R CA -1.223 54.891 56.100 0.024 0.000 0.889 173 R CB 1.180 31.483 30.300 0.006 0.000 1.243 173 R HN 0.888 nan 8.270 nan 0.000 0.464 174 A N 1.275 124.156 122.820 0.102 0.000 2.356 174 A HA 0.848 5.164 4.320 -0.007 0.000 0.323 174 A C -0.984 176.641 177.584 0.069 0.000 1.119 174 A CA -0.942 51.154 52.037 0.098 0.000 0.790 174 A CB 1.741 20.823 19.000 0.136 0.000 1.273 174 A HN 0.771 nan 8.150 nan 0.000 0.452 175 R N 0.720 121.231 120.500 0.019 0.000 2.604 175 R HA 0.620 4.956 4.340 -0.007 0.000 0.281 175 R C -2.223 174.013 176.300 -0.107 0.000 1.020 175 R CA -0.358 55.690 56.100 -0.087 0.000 0.899 175 R CB 2.074 32.265 30.300 -0.182 0.000 1.205 175 R HN 0.528 nan 8.270 nan 0.000 0.450 176 V N 4.770 124.591 119.914 -0.155 0.000 2.444 176 V HA 0.412 4.528 4.120 -0.007 0.000 0.294 176 V C -1.066 174.915 176.094 -0.187 0.000 1.022 176 V CA -0.758 61.487 62.300 -0.092 0.000 0.850 176 V CB 1.262 33.071 31.823 -0.024 0.000 0.992 176 V HN 0.648 nan 8.190 nan 0.000 0.426 177 Y N 2.601 122.899 120.300 -0.003 0.000 2.323 177 Y HA 0.381 4.927 4.550 -0.006 0.000 0.331 177 Y C 0.759 176.656 175.900 -0.006 0.000 1.092 177 Y CA -0.378 57.715 58.100 -0.012 0.000 1.150 177 Y CB 1.091 39.537 38.460 -0.023 0.000 1.200 177 Y HN 0.634 nan 8.280 nan 0.000 0.472 178 N N 3.858 122.645 118.700 0.145 0.000 2.602 178 N HA 0.060 4.796 4.740 -0.007 0.000 0.238 178 N C -0.426 175.139 175.510 0.092 0.000 1.084 178 N CA -0.088 53.015 53.050 0.089 0.000 0.952 178 N CB 0.119 38.637 38.487 0.051 0.000 1.244 178 N HN 0.632 nan 8.380 nan 0.000 0.512 179 E N 0.000 120.245 120.200 0.075 0.000 2.725 179 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 179 E CA 0.000 56.424 56.400 0.040 0.000 0.976 179 E CB 0.000 29.710 29.700 0.017 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440