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 1xnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTIGPGTGYS NGYYYSYWND GHAGVTYTNG GGGSFTVNWS NSGNFVAGKG DATA SEQUENCE WQPGTKNKVI NFSGSYNPNG NSYLSIYGWS RNPLIEYYIV ENFGTYNPST DATA SEQUENCE GATKLGEVTS DGSVYDIYRT QRVNQPSIIG TATFYQYWSV RRNHRSSGSV DATA SEQUENCE NTANHFNAWA SHGLTLGTMD YQIVAVEGYF SSGSASITVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 1 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 1 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 2 T N -0.013 114.525 114.554 -0.025 0.000 3.214 2 T HA -0.135 4.266 4.350 0.085 0.000 0.436 2 T C -0.519 174.198 174.700 0.028 0.000 0.771 2 T CA 0.155 62.256 62.100 0.000 0.000 2.303 2 T CB -0.922 67.937 68.868 -0.014 0.000 1.708 2 T HN 0.361 nan 8.240 nan 0.000 0.700 3 I N 1.687 122.307 120.570 0.082 0.000 2.740 3 I HA 0.784 5.005 4.170 0.085 0.000 0.303 3 I C 0.908 177.133 176.117 0.180 0.000 1.044 3 I CA 0.137 61.492 61.300 0.091 0.000 1.064 3 I CB 1.906 39.929 38.000 0.040 0.000 1.249 3 I HN 0.565 nan 8.210 nan 0.000 0.433 4 G N 4.134 113.005 108.800 0.118 0.000 2.557 4 G HA2 0.601 4.612 3.960 0.085 0.000 0.302 4 G HA3 0.601 4.612 3.960 0.085 0.000 0.302 4 G C -2.792 172.094 174.900 -0.024 0.000 1.311 4 G CA -1.393 43.756 45.100 0.081 0.000 1.030 4 G HN 0.382 nan 8.290 nan 0.000 0.509 5 P HA 0.445 nan 4.420 nan 0.000 0.268 5 P C 0.326 177.499 177.300 -0.213 0.000 1.205 5 P CA 0.479 63.250 63.100 -0.548 0.000 0.771 5 P CB 1.336 32.651 31.700 -0.642 0.000 0.858 6 G N 0.313 109.025 108.800 -0.147 0.000 2.342 6 G HA2 0.470 4.481 3.960 0.085 0.000 0.297 6 G HA3 0.470 4.481 3.960 0.085 0.000 0.297 6 G C -1.716 173.093 174.900 -0.153 0.000 1.313 6 G CA -0.328 44.731 45.100 -0.069 0.000 0.830 6 G HN 0.439 nan 8.290 nan 0.000 0.506 7 T N -1.020 113.364 114.554 -0.284 0.000 2.900 7 T HA 0.880 5.281 4.350 0.085 0.000 0.295 7 T C 0.228 174.406 174.700 -0.871 0.000 1.044 7 T CA 0.711 62.428 62.100 -0.638 0.000 0.995 7 T CB 1.647 70.341 68.868 -0.289 0.000 1.072 7 T HN 2.088 nan 8.240 nan 0.000 0.473 8 G N 1.348 109.230 108.800 -1.531 0.000 2.336 8 G HA2 0.438 4.450 3.960 0.085 0.000 0.286 8 G HA3 0.438 4.450 3.960 0.085 0.000 0.286 8 G C -2.492 171.787 174.900 -1.035 0.000 1.269 8 G CA -0.633 43.904 45.100 -0.938 0.000 0.873 8 G HN 0.543 nan 8.290 nan 0.000 0.494 9 Y N -0.448 119.769 120.300 -0.139 0.000 2.485 9 Y HA 0.710 5.307 4.550 0.079 0.000 0.345 9 Y C 0.665 176.717 175.900 0.254 0.000 0.998 9 Y CA -0.436 57.717 58.100 0.088 0.000 1.059 9 Y CB 2.877 41.386 38.460 0.082 0.000 1.234 9 Y HN 0.405 nan 8.280 nan 0.000 0.461 10 S N 2.543 118.470 115.700 0.378 0.000 2.801 10 S HA 0.202 4.724 4.470 0.085 0.000 0.236 10 S C -0.688 174.057 174.600 0.243 0.000 0.852 10 S CA -0.291 58.074 58.200 0.275 0.000 1.089 10 S CB -0.384 62.928 63.200 0.186 0.000 1.376 10 S HN 0.716 nan 8.310 nan 0.000 0.470 11 N N 0.336 119.206 118.700 0.282 0.000 4.398 11 N HA -0.047 4.744 4.740 0.085 0.000 0.166 11 N C 0.298 175.947 175.510 0.232 0.000 0.799 11 N CA 0.928 54.117 53.050 0.231 0.000 2.841 11 N CB -0.698 37.913 38.487 0.208 0.000 1.466 11 N HN 0.618 nan 8.380 nan 0.000 0.807 12 G N 0.159 109.058 108.800 0.165 0.000 2.199 12 G HA2 -0.315 3.696 3.960 0.085 0.000 0.254 12 G HA3 -0.315 3.696 3.960 0.085 0.000 0.254 12 G C -0.431 174.373 174.900 -0.161 0.000 0.982 12 G CA 0.610 45.705 45.100 -0.009 0.000 0.632 12 G HN 0.401 nan 8.290 nan 0.000 0.529 13 Y N -0.561 119.836 120.300 0.163 0.000 2.377 13 Y HA 0.638 5.220 4.550 0.053 0.000 0.339 13 Y C 0.317 176.163 175.900 -0.091 0.000 1.011 13 Y CA -1.478 56.609 58.100 -0.021 0.000 1.093 13 Y CB 1.109 39.505 38.460 -0.106 0.000 1.201 13 Y HN 0.215 nan 8.280 nan 0.000 0.455 14 Y N 4.431 124.522 120.300 -0.348 0.000 2.336 14 Y HA 0.359 4.958 4.550 0.081 0.000 0.331 14 Y C -0.909 174.797 175.900 -0.323 0.000 1.211 14 Y CA -0.936 56.729 58.100 -0.726 0.000 1.346 14 Y CB 0.359 38.447 38.460 -0.620 0.000 1.271 14 Y HN 0.532 nan 8.280 nan 0.000 0.538 15 Y N 1.465 121.148 120.300 -1.028 0.000 2.545 15 Y HA 0.710 5.309 4.550 0.082 0.000 0.348 15 Y C -1.275 173.999 175.900 -1.043 0.000 1.002 15 Y CA -1.459 56.206 58.100 -0.724 0.000 1.039 15 Y CB 1.553 39.792 38.460 -0.368 0.000 1.271 15 Y HN 0.529 nan 8.280 nan 0.000 0.467 16 S N 2.856 118.211 115.700 -0.576 0.000 2.619 16 S HA 0.546 5.067 4.470 0.085 0.000 0.280 16 S C -2.510 171.945 174.600 -0.242 0.000 1.150 16 S CA -0.458 57.434 58.200 -0.513 0.000 0.978 16 S CB 0.805 63.612 63.200 -0.655 0.000 1.041 16 S HN 0.804 nan 8.310 nan 0.000 0.485 17 Y N 4.846 124.939 120.300 -0.345 0.000 2.346 17 Y HA 0.684 5.286 4.550 0.086 0.000 0.332 17 Y C -1.716 174.123 175.900 -0.103 0.000 0.985 17 Y CA -1.751 56.130 58.100 -0.366 0.000 1.112 17 Y CB 0.971 38.970 38.460 -0.769 0.000 1.170 17 Y HN 0.836 nan 8.280 nan 0.000 0.447 18 W N 9.420 130.627 121.300 -0.156 0.000 2.785 18 W HA 0.625 5.335 4.660 0.083 0.000 0.333 18 W C -1.715 174.698 176.519 -0.177 0.000 1.062 18 W CA -0.521 56.696 57.345 -0.214 0.000 1.233 18 W CB 1.258 30.702 29.460 -0.028 0.000 1.413 18 W HN 0.709 nan 8.180 nan 0.000 0.489 19 N N 2.146 119.973 118.700 -1.455 0.000 2.732 19 N HA 0.227 5.018 4.740 0.085 0.000 0.259 19 N C -0.222 174.336 175.510 -1.586 0.000 1.402 19 N CA -0.463 51.767 53.050 -1.366 0.000 0.829 19 N CB 1.167 39.331 38.487 -0.539 0.000 1.495 19 N HN 0.415 nan 8.380 nan 0.000 0.511 20 D N -1.756 118.028 120.400 -1.026 0.000 2.349 20 D HA 0.178 4.869 4.640 0.085 0.000 0.224 20 D C 1.173 177.340 176.300 -0.222 0.000 1.029 20 D CA 0.841 54.575 54.000 -0.442 0.000 0.879 20 D CB -0.551 40.193 40.800 -0.094 0.000 0.906 20 D HN 1.055 nan 8.370 nan 0.000 0.528 21 G N -0.414 108.222 108.800 -0.273 0.000 2.234 21 G HA2 -0.287 3.724 3.960 0.085 0.000 0.235 21 G HA3 -0.287 3.724 3.960 0.085 0.000 0.235 21 G C 0.224 175.061 174.900 -0.105 0.000 0.997 21 G CA 0.125 45.124 45.100 -0.168 0.000 0.623 21 G HN 0.660 nan 8.290 nan 0.000 0.514 22 H N 1.788 120.753 119.070 -0.175 0.000 2.948 22 H HA 0.529 5.136 4.556 0.085 0.000 0.351 22 H C 0.995 176.241 175.328 -0.137 0.000 1.079 22 H CA 0.934 56.892 56.048 -0.150 0.000 1.407 22 H CB 0.963 30.580 29.762 -0.242 0.000 1.373 22 H HN 0.656 nan 8.280 nan 0.000 0.605 23 A N 1.858 124.605 122.820 -0.122 0.000 2.296 23 A HA 0.466 4.837 4.320 0.085 0.000 0.264 23 A C 1.326 178.978 177.584 0.113 0.000 1.097 23 A CA 0.386 52.406 52.037 -0.028 0.000 0.811 23 A CB 0.082 19.028 19.000 -0.090 0.000 1.072 23 A HN 1.059 nan 8.150 nan 0.000 0.495 24 G N -1.896 106.931 108.800 0.045 0.000 2.336 24 G HA2 -0.051 3.960 3.960 0.085 0.000 0.194 24 G HA3 -0.051 3.960 3.960 0.085 0.000 0.194 24 G C -0.015 174.895 174.900 0.018 0.000 0.999 24 G CA 0.045 45.179 45.100 0.057 0.000 0.669 24 G HN 1.425 nan 8.290 nan 0.000 0.482 25 V N 1.486 121.370 119.914 -0.049 0.000 2.532 25 V HA 0.815 4.986 4.120 0.085 0.000 0.295 25 V C 0.371 176.422 176.094 -0.072 0.000 1.041 25 V CA 0.189 62.401 62.300 -0.146 0.000 0.926 25 V CB 1.647 33.254 31.823 -0.359 0.000 0.992 25 V HN 0.808 nan 8.190 nan 0.000 0.457 26 T N 2.872 117.375 114.554 -0.084 0.000 2.881 26 T HA 0.520 4.922 4.350 0.085 0.000 0.291 26 T C -1.413 173.215 174.700 -0.120 0.000 0.990 26 T CA -0.459 61.602 62.100 -0.064 0.000 0.976 26 T CB 0.878 69.725 68.868 -0.035 0.000 0.970 26 T HN 0.600 nan 8.240 nan 0.000 0.438 27 Y N 3.819 123.915 120.300 -0.340 0.000 2.331 27 Y HA 0.585 5.186 4.550 0.084 0.000 0.338 27 Y C -0.408 175.346 175.900 -0.244 0.000 0.976 27 Y CA -0.382 57.455 58.100 -0.438 0.000 1.137 27 Y CB 1.429 39.262 38.460 -1.044 0.000 1.172 27 Y HN 0.756 nan 8.280 nan 0.000 0.478 28 T N 6.158 120.412 114.554 -0.499 0.000 2.792 28 T HA 0.198 4.599 4.350 0.085 0.000 0.280 28 T C -0.759 173.665 174.700 -0.460 0.000 0.990 28 T CA -0.897 61.004 62.100 -0.331 0.000 0.960 28 T CB 0.506 69.258 68.868 -0.193 0.000 0.939 28 T HN 0.729 nan 8.240 nan 0.000 0.439 29 N N 2.077 120.620 118.700 -0.262 0.000 2.458 29 N HA 0.484 5.276 4.740 0.085 0.000 0.270 29 N C 0.539 175.980 175.510 -0.115 0.000 1.102 29 N CA -0.392 52.553 53.050 -0.175 0.000 0.967 29 N CB 0.591 38.973 38.487 -0.176 0.000 1.078 29 N HN 0.706 nan 8.380 nan 0.000 0.471 30 G N 1.247 109.998 108.800 -0.082 0.000 2.613 30 G HA2 0.548 4.560 3.960 0.085 0.000 0.303 30 G HA3 0.548 4.560 3.960 0.085 0.000 0.303 30 G C -0.036 174.849 174.900 -0.026 0.000 1.312 30 G CA -0.868 44.196 45.100 -0.060 0.000 1.036 30 G HN 0.715 nan 8.290 nan 0.000 0.513 31 G N -1.548 107.243 108.800 -0.015 0.000 2.544 31 G HA2 0.510 4.521 3.960 0.085 0.000 0.242 31 G HA3 0.510 4.521 3.960 0.085 0.000 0.242 31 G C 1.143 176.054 174.900 0.018 0.000 1.247 31 G CA 0.901 46.010 45.100 0.015 0.000 0.840 31 G HN 1.871 nan 8.290 nan 0.000 0.578 32 G N 1.431 110.275 108.800 0.074 0.000 2.665 32 G HA2 -0.113 3.898 3.960 0.085 0.000 0.326 32 G HA3 -0.113 3.898 3.960 0.085 0.000 0.326 32 G C 1.494 176.325 174.900 -0.115 0.000 1.231 32 G CA 0.960 46.125 45.100 0.109 0.000 0.992 32 G HN 1.845 nan 8.290 nan 0.000 0.549 33 G N 0.156 108.725 108.800 -0.385 0.000 3.088 33 G HA2 0.430 4.441 3.960 0.085 0.000 0.212 33 G HA3 0.430 4.441 3.960 0.085 0.000 0.212 33 G C 0.606 175.359 174.900 -0.245 0.000 1.173 33 G CA 1.348 46.020 45.100 -0.713 0.000 0.779 33 G HN 0.919 nan 8.290 nan 0.000 0.540 34 S N 0.064 115.693 115.700 -0.117 0.000 2.541 34 S HA 0.736 5.258 4.470 0.085 0.000 0.283 34 S C -0.763 173.843 174.600 0.012 0.000 1.196 34 S CA -0.546 57.603 58.200 -0.084 0.000 1.062 34 S CB 1.026 64.165 63.200 -0.102 0.000 1.009 34 S HN 0.440 nan 8.310 nan 0.000 0.502 35 F N -1.070 118.774 119.950 -0.177 0.000 2.668 35 F HA 0.779 5.355 4.527 0.081 0.000 0.309 35 F C -0.767 174.877 175.800 -0.260 0.000 1.117 35 F CA -0.834 56.980 58.000 -0.311 0.000 0.951 35 F CB 0.938 39.689 39.000 -0.416 0.000 1.323 35 F HN 0.345 nan 8.300 nan 0.000 0.451 36 T N 1.944 116.350 114.554 -0.247 0.000 2.887 36 T HA 0.768 5.169 4.350 0.085 0.000 0.288 36 T C -1.232 173.394 174.700 -0.123 0.000 1.021 36 T CA -0.733 61.255 62.100 -0.186 0.000 1.000 36 T CB 2.005 70.784 68.868 -0.148 0.000 1.034 36 T HN 0.646 nan 8.240 nan 0.000 0.467 37 V N 2.558 122.504 119.914 0.054 0.000 2.733 37 V HA 0.553 4.724 4.120 0.085 0.000 0.306 37 V C -0.966 175.305 176.094 0.296 0.000 1.084 37 V CA -1.018 61.354 62.300 0.121 0.000 0.905 37 V CB 2.139 34.099 31.823 0.228 0.000 1.010 37 V HN 0.883 nan 8.190 nan 0.000 0.424 38 N N 3.146 121.977 118.700 0.217 0.000 2.249 38 N HA 0.824 5.615 4.740 0.085 0.000 0.296 38 N C -1.540 174.122 175.510 0.254 0.000 1.051 38 N CA -0.636 52.524 53.050 0.184 0.000 0.815 38 N CB 2.092 40.587 38.487 0.013 0.000 1.487 38 N HN 0.832 nan 8.380 nan 0.000 0.475 39 W N 0.355 121.591 121.300 -0.106 0.000 3.274 39 W HA 0.744 5.454 4.660 0.083 0.000 0.327 39 W C -1.666 174.823 176.519 -0.051 0.000 1.172 39 W CA -0.848 56.414 57.345 -0.138 0.000 1.217 39 W CB 0.923 30.243 29.460 -0.234 0.000 1.376 39 W HN 0.205 nan 8.180 nan 0.000 0.507 40 S N 2.676 118.415 115.700 0.064 0.000 2.647 40 S HA 0.337 4.858 4.470 0.085 0.000 0.300 40 S C -0.596 174.051 174.600 0.079 0.000 1.129 40 S CA -1.094 57.108 58.200 0.003 0.000 1.029 40 S CB 0.922 64.107 63.200 -0.025 0.000 1.007 40 S HN 0.732 nan 8.310 nan 0.000 0.484 41 N N 1.562 120.319 118.700 0.094 0.000 2.671 41 N HA -0.183 4.608 4.740 0.085 0.000 0.261 41 N C 0.232 175.779 175.510 0.061 0.000 1.053 41 N CA 0.629 53.738 53.050 0.099 0.000 0.732 41 N CB -0.840 37.711 38.487 0.107 0.000 0.887 41 N HN 0.757 nan 8.380 nan 0.000 0.546 42 S N -0.986 114.733 115.700 0.032 0.000 2.632 42 S HA 0.747 5.268 4.470 0.085 0.000 0.267 42 S C 1.158 175.256 174.600 -0.837 0.000 1.193 42 S CA -0.147 57.983 58.200 -0.116 0.000 1.003 42 S CB 1.557 64.839 63.200 0.137 0.000 1.073 42 S HN 0.393 nan 8.310 nan 0.000 0.553 43 G N -0.222 108.013 108.800 -0.942 0.000 3.134 43 G HA2 0.324 4.335 3.960 0.085 0.000 0.158 43 G HA3 0.324 4.335 3.960 0.085 0.000 0.158 43 G C -0.772 173.478 174.900 -1.083 0.000 1.334 43 G CA -0.876 43.138 45.100 -1.811 0.000 1.001 43 G HN 0.847 nan 8.290 nan 0.000 0.600 44 N N -0.289 118.056 118.700 -0.591 0.000 2.419 44 N HA 0.524 5.315 4.740 0.085 0.000 0.277 44 N C -1.326 174.185 175.510 0.002 0.000 1.006 44 N CA -0.525 52.475 53.050 -0.082 0.000 0.923 44 N CB 0.918 39.619 38.487 0.358 0.000 1.140 44 N HN 0.335 nan 8.380 nan 0.000 0.488 45 F N 1.186 121.123 119.950 -0.022 0.000 2.626 45 F HA 0.734 5.311 4.527 0.084 0.000 0.311 45 F C -1.721 174.177 175.800 0.164 0.000 1.088 45 F CA -0.895 57.109 58.000 0.008 0.000 0.949 45 F CB 1.036 40.006 39.000 -0.051 0.000 1.322 45 F HN -0.016 nan 8.300 nan 0.000 0.461 46 V N 1.812 121.914 119.914 0.314 0.000 2.612 46 V HA 0.847 5.018 4.120 0.085 0.000 0.301 46 V C -0.830 175.437 176.094 0.288 0.000 1.059 46 V CA -0.464 61.906 62.300 0.117 0.000 0.886 46 V CB 1.229 33.074 31.823 0.037 0.000 1.007 46 V HN 1.297 nan 8.190 nan 0.000 0.426 47 A N 3.258 126.204 122.820 0.210 0.000 2.422 47 A HA 1.064 5.435 4.320 0.085 0.000 0.302 47 A C -0.108 177.417 177.584 -0.098 0.000 1.041 47 A CA 0.028 52.146 52.037 0.134 0.000 0.708 47 A CB 2.102 21.274 19.000 0.288 0.000 1.257 47 A HN 1.664 nan 8.150 nan 0.000 0.414 48 G N 0.684 109.265 108.800 -0.365 0.000 2.356 48 G HA2 0.540 4.551 3.960 0.085 0.000 0.294 48 G HA3 0.540 4.551 3.960 0.085 0.000 0.294 48 G C -1.715 172.859 174.900 -0.543 0.000 1.423 48 G CA -0.755 43.892 45.100 -0.754 0.000 0.806 48 G HN 0.686 nan 8.290 nan 0.000 0.527 49 K N -0.888 119.315 120.400 -0.328 0.000 2.395 49 K HA 0.830 5.201 4.320 0.085 0.000 0.247 49 K C 0.195 176.774 176.600 -0.034 0.000 0.973 49 K CA -0.136 56.098 56.287 -0.088 0.000 0.828 49 K CB 2.460 34.973 32.500 0.022 0.000 1.272 49 K HN 1.256 nan 8.250 nan 0.000 0.439 50 G N 0.528 109.254 108.800 -0.124 0.000 2.601 50 G HA2 0.147 4.158 3.960 0.085 0.000 0.080 50 G HA3 0.147 4.158 3.960 0.085 0.000 0.080 50 G C -1.816 172.682 174.900 -0.670 0.000 1.046 50 G CA -0.716 44.075 45.100 -0.516 0.000 1.143 50 G HN 0.457 nan 8.290 nan 0.000 0.507 51 W N 0.318 121.784 121.300 0.276 0.000 2.915 51 W HA 0.713 5.415 4.660 0.069 0.000 0.337 51 W C -0.833 175.654 176.519 -0.053 0.000 1.102 51 W CA -0.517 56.916 57.345 0.147 0.000 1.224 51 W CB 2.158 31.697 29.460 0.131 0.000 1.416 51 W HN 0.528 nan 8.180 nan 0.000 0.503 52 Q N 3.714 123.512 119.800 -0.004 0.000 2.337 52 Q HA 0.354 4.745 4.340 0.085 0.000 0.264 52 Q C -2.255 173.743 176.000 -0.003 0.000 1.007 52 Q CA -1.458 54.192 55.803 -0.255 0.000 0.727 52 Q CB 1.683 29.830 28.738 -0.985 0.000 1.256 52 Q HN 0.132 nan 8.270 nan 0.000 0.467 53 P HA 0.454 nan 4.420 nan 0.000 0.276 53 P C -0.025 177.352 177.300 0.128 0.000 1.261 53 P CA -0.356 62.765 63.100 0.036 0.000 0.800 53 P CB 0.960 32.667 31.700 0.013 0.000 1.066 54 G N -0.365 108.518 108.800 0.138 0.000 2.525 54 G HA2 0.581 4.592 3.960 0.085 0.000 0.287 54 G HA3 0.581 4.592 3.960 0.085 0.000 0.287 54 G C -0.455 174.485 174.900 0.066 0.000 1.350 54 G CA -0.243 44.955 45.100 0.162 0.000 1.039 54 G HN 0.818 nan 8.290 nan 0.000 0.513 55 T N -3.259 111.323 114.554 0.047 0.000 2.883 55 T HA 0.455 4.856 4.350 0.085 0.000 0.296 55 T C 0.279 175.042 174.700 0.104 0.000 1.117 55 T CA -0.901 61.213 62.100 0.023 0.000 1.006 55 T CB 2.172 71.025 68.868 -0.025 0.000 1.191 55 T HN 0.331 nan 8.240 nan 0.000 0.508 56 K N 1.199 121.645 120.400 0.077 0.000 2.522 56 K HA 0.109 4.480 4.320 0.085 0.000 0.194 56 K C 0.549 177.286 176.600 0.227 0.000 1.026 56 K CA 0.070 56.498 56.287 0.235 0.000 1.119 56 K CB -0.169 32.362 32.500 0.051 0.000 0.856 56 K HN 0.660 nan 8.250 nan 0.000 0.513 57 N N 0.222 118.972 118.700 0.083 0.000 2.381 57 N HA 0.002 4.793 4.740 0.085 0.000 0.257 57 N C -0.730 174.744 175.510 -0.060 0.000 1.409 57 N CA -0.365 52.682 53.050 -0.005 0.000 0.836 57 N CB 0.177 38.656 38.487 -0.014 0.000 1.384 57 N HN -0.106 nan 8.380 nan 0.000 0.490 58 K N 0.788 121.139 120.400 -0.081 0.000 2.249 58 K HA 0.324 4.695 4.320 0.085 0.000 0.280 58 K C -0.806 175.712 176.600 -0.137 0.000 1.033 58 K CA -0.513 55.669 56.287 -0.174 0.000 0.946 58 K CB 1.481 33.797 32.500 -0.307 0.000 1.005 58 K HN 0.011 nan 8.250 nan 0.000 0.469 59 V N 6.935 126.786 119.914 -0.106 0.000 2.357 59 V HA 0.425 4.596 4.120 0.085 0.000 0.284 59 V C -0.755 175.346 176.094 0.012 0.000 1.018 59 V CA -0.618 61.661 62.300 -0.034 0.000 0.841 59 V CB 0.778 32.594 31.823 -0.011 0.000 0.991 59 V HN 0.661 nan 8.190 nan 0.000 0.437 60 I N 7.448 128.067 120.570 0.083 0.000 2.336 60 I HA 0.491 4.712 4.170 0.085 0.000 0.292 60 I C -0.060 176.264 176.117 0.345 0.000 0.991 60 I CA -0.423 61.015 61.300 0.230 0.000 1.227 60 I CB 1.410 39.577 38.000 0.278 0.000 1.366 60 I HN 0.588 nan 8.210 nan 0.000 0.466 61 N N 6.964 125.886 118.700 0.370 0.000 2.443 61 N HA 0.616 5.407 4.740 0.085 0.000 0.295 61 N C -1.059 174.700 175.510 0.415 0.000 1.076 61 N CA -0.312 52.918 53.050 0.301 0.000 0.919 61 N CB 2.176 40.775 38.487 0.187 0.000 1.176 61 N HN 0.402 nan 8.380 nan 0.000 0.487 62 F N -1.468 118.562 119.950 0.134 0.000 2.608 62 F HA 0.680 5.257 4.527 0.082 0.000 0.309 62 F C -0.447 175.395 175.800 0.069 0.000 1.103 62 F CA -1.130 56.934 58.000 0.106 0.000 0.954 62 F CB 0.911 39.986 39.000 0.125 0.000 1.267 62 F HN 0.384 nan 8.300 nan 0.000 0.444 63 S N 0.925 116.667 115.700 0.071 0.000 2.697 63 S HA 1.061 5.582 4.470 0.085 0.000 0.289 63 S C -0.322 174.307 174.600 0.048 0.000 1.149 63 S CA -0.484 57.717 58.200 0.001 0.000 0.850 63 S CB 1.494 64.673 63.200 -0.035 0.000 1.151 63 S HN 2.498 nan 8.310 nan 0.000 0.491 64 G N 0.475 109.296 108.800 0.035 0.000 2.280 64 G HA2 0.362 4.373 3.960 0.085 0.000 0.277 64 G HA3 0.362 4.373 3.960 0.085 0.000 0.277 64 G C -0.823 174.119 174.900 0.070 0.000 1.288 64 G CA -0.253 44.863 45.100 0.027 0.000 1.075 64 G HN 1.989 nan 8.290 nan 0.000 0.480 65 S N -1.138 114.606 115.700 0.074 0.000 2.513 65 S HA 0.746 5.267 4.470 0.085 0.000 0.299 65 S C -1.222 173.508 174.600 0.218 0.000 1.087 65 S CA -0.588 57.683 58.200 0.118 0.000 1.012 65 S CB 2.389 65.624 63.200 0.057 0.000 1.044 65 S HN 1.943 nan 8.310 nan 0.000 0.485 66 Y N 2.005 122.365 120.300 0.099 0.000 2.354 66 Y HA 0.534 5.136 4.550 0.085 0.000 0.330 66 Y C -1.462 174.513 175.900 0.125 0.000 1.011 66 Y CA -1.220 56.971 58.100 0.151 0.000 1.099 66 Y CB 1.515 40.093 38.460 0.197 0.000 1.179 66 Y HN 0.838 nan 8.280 nan 0.000 0.442 67 N N 8.675 127.246 118.700 -0.215 0.000 2.750 67 N HA 0.211 5.002 4.740 0.085 0.000 0.253 67 N C -3.241 172.050 175.510 -0.365 0.000 1.408 67 N CA -1.121 51.764 53.050 -0.275 0.000 0.780 67 N CB 1.765 40.162 38.487 -0.150 0.000 1.191 67 N HN 0.438 nan 8.380 nan 0.000 0.511 68 P HA 0.147 nan 4.420 nan 0.000 0.279 68 P C -0.605 176.627 177.300 -0.113 0.000 1.239 68 P CA -0.221 62.758 63.100 -0.203 0.000 0.789 68 P CB 1.420 33.042 31.700 -0.130 0.000 0.933 69 N N 1.665 120.323 118.700 -0.070 0.000 2.844 69 N HA 0.427 5.218 4.740 0.085 0.000 0.268 69 N C 0.014 175.565 175.510 0.067 0.000 1.574 69 N CA -0.261 52.769 53.050 -0.033 0.000 0.838 69 N CB 0.024 38.446 38.487 -0.109 0.000 1.177 69 N HN 0.725 nan 8.380 nan 0.000 0.495 70 G N 1.572 110.450 108.800 0.130 0.000 2.295 70 G HA2 -0.224 3.787 3.960 0.085 0.000 0.195 70 G HA3 -0.224 3.787 3.960 0.085 0.000 0.195 70 G C -1.251 173.803 174.900 0.256 0.000 1.269 70 G CA -0.902 44.309 45.100 0.185 0.000 1.170 70 G HN 0.420 nan 8.290 nan 0.000 0.511 71 N N 1.215 120.069 118.700 0.257 0.000 2.399 71 N HA 0.520 5.311 4.740 0.085 0.000 0.259 71 N C -0.336 175.282 175.510 0.181 0.000 1.160 71 N CA 1.119 54.307 53.050 0.229 0.000 0.946 71 N CB 0.785 39.375 38.487 0.172 0.000 1.156 71 N HN 0.933 nan 8.380 nan 0.000 0.489 72 S N 2.895 118.705 115.700 0.183 0.000 2.588 72 S HA 0.623 5.144 4.470 0.085 0.000 0.269 72 S C -2.036 172.736 174.600 0.288 0.000 1.157 72 S CA -0.546 57.748 58.200 0.156 0.000 0.824 72 S CB 0.438 63.960 63.200 0.537 0.000 1.126 72 S HN 0.328 nan 8.310 nan 0.000 0.464 73 Y N 0.877 121.382 120.300 0.341 0.000 2.545 73 Y HA 0.752 5.353 4.550 0.084 0.000 0.348 73 Y C -0.740 175.177 175.900 0.029 0.000 1.002 73 Y CA -1.285 56.981 58.100 0.277 0.000 1.039 73 Y CB 1.596 40.205 38.460 0.249 0.000 1.271 73 Y HN 0.578 nan 8.280 nan 0.000 0.467 74 L N 2.134 123.379 121.223 0.036 0.000 2.343 74 L HA 0.863 5.254 4.340 0.085 0.000 0.278 74 L C -0.917 175.945 176.870 -0.014 0.000 0.996 74 L CA -0.104 54.597 54.840 -0.232 0.000 0.831 74 L CB 1.211 42.859 42.059 -0.683 0.000 1.232 74 L HN 0.619 nan 8.230 nan 0.000 0.413 75 S N 4.273 119.986 115.700 0.022 0.000 2.607 75 S HA 0.651 5.172 4.470 0.085 0.000 0.273 75 S C -0.965 173.653 174.600 0.030 0.000 1.148 75 S CA -0.628 57.622 58.200 0.083 0.000 0.833 75 S CB 1.575 64.924 63.200 0.249 0.000 1.130 75 S HN 0.400 nan 8.310 nan 0.000 0.470 76 I N 2.469 123.071 120.570 0.054 0.000 2.371 76 I HA 0.411 4.632 4.170 0.085 0.000 0.290 76 I C -0.670 175.534 176.117 0.145 0.000 1.028 76 I CA 0.052 61.420 61.300 0.114 0.000 1.345 76 I CB 0.087 38.154 38.000 0.111 0.000 1.407 76 I HN 0.639 nan 8.210 nan 0.000 0.501 77 Y N 5.629 125.874 120.300 -0.091 0.000 2.492 77 Y HA 0.835 5.435 4.550 0.083 0.000 0.346 77 Y C -0.157 175.435 175.900 -0.513 0.000 0.997 77 Y CA -0.640 57.199 58.100 -0.435 0.000 1.025 77 Y CB 1.888 40.113 38.460 -0.392 0.000 1.263 77 Y HN 0.645 nan 8.280 nan 0.000 0.454 78 G N 2.271 109.967 108.800 -1.840 0.000 2.489 78 G HA2 0.443 4.454 3.960 0.085 0.000 0.305 78 G HA3 0.443 4.454 3.960 0.085 0.000 0.305 78 G C -2.509 171.339 174.900 -1.753 0.000 1.311 78 G CA -0.891 43.305 45.100 -1.506 0.000 0.813 78 G HN 0.567 nan 8.290 nan 0.000 0.480 79 W N -0.164 120.554 121.300 -0.970 0.000 3.031 79 W HA 0.738 5.448 4.660 0.083 0.000 0.337 79 W C 0.272 176.626 176.519 -0.276 0.000 1.187 79 W CA -0.401 56.562 57.345 -0.637 0.000 1.166 79 W CB 2.253 31.273 29.460 -0.734 0.000 1.437 79 W HN 0.851 nan 8.180 nan 0.000 0.551 80 S N 0.678 116.415 115.700 0.061 0.000 2.634 80 S HA 0.886 5.407 4.470 0.085 0.000 0.296 80 S C -0.901 173.687 174.600 -0.019 0.000 1.104 80 S CA -1.134 57.064 58.200 -0.004 0.000 0.920 80 S CB 2.263 65.440 63.200 -0.039 0.000 1.111 80 S HN 0.501 nan 8.310 nan 0.000 0.493 81 R N 0.476 120.948 120.500 -0.047 0.000 2.778 81 R HA 0.541 4.932 4.340 0.085 0.000 0.277 81 R C -0.776 175.505 176.300 -0.031 0.000 0.977 81 R CA -0.784 55.284 56.100 -0.054 0.000 0.950 81 R CB 0.865 31.116 30.300 -0.081 0.000 1.165 81 R HN 0.950 nan 8.270 nan 0.000 0.474 82 N N 0.928 119.616 118.700 -0.019 0.000 2.641 82 N HA -0.140 4.651 4.740 0.085 0.000 0.267 82 N C -2.526 172.990 175.510 0.011 0.000 1.087 82 N CA -0.081 52.967 53.050 -0.003 0.000 0.731 82 N CB -0.672 37.808 38.487 -0.012 0.000 0.886 82 N HN 0.401 nan 8.380 nan 0.000 0.547 83 P HA 0.145 nan 4.420 nan 0.000 0.277 83 P C -0.300 177.017 177.300 0.028 0.000 1.240 83 P CA -0.662 62.466 63.100 0.047 0.000 0.798 83 P CB 0.893 32.649 31.700 0.093 0.000 0.979 84 L N 3.232 124.478 121.223 0.039 0.000 2.433 84 L HA 0.223 4.614 4.340 0.085 0.000 0.275 84 L C -0.499 176.402 176.870 0.051 0.000 1.128 84 L CA 0.449 55.308 54.840 0.032 0.000 0.875 84 L CB -0.762 41.315 42.059 0.029 0.000 1.171 84 L HN 0.171 nan 8.230 nan 0.000 0.463 85 I N 4.970 125.531 120.570 -0.016 0.000 2.533 85 I HA 0.334 4.556 4.170 0.085 0.000 0.290 85 I C -0.263 175.617 176.117 -0.395 0.000 1.056 85 I CA -0.474 60.704 61.300 -0.203 0.000 1.057 85 I CB 1.811 39.611 38.000 -0.333 0.000 1.240 85 I HN 0.612 nan 8.210 nan 0.000 0.423 86 E N 6.836 126.650 120.200 -0.644 0.000 2.156 86 E HA 0.473 4.874 4.350 0.085 0.000 0.279 86 E C -1.688 174.437 176.600 -0.791 0.000 0.965 86 E CA -0.437 55.184 56.400 -1.299 0.000 0.789 86 E CB 1.249 30.154 29.700 -1.324 0.000 1.098 86 E HN 0.473 nan 8.360 nan 0.000 0.397 87 Y N 2.268 122.069 120.300 -0.831 0.000 2.570 87 Y HA 0.659 5.259 4.550 0.083 0.000 0.345 87 Y C -1.780 173.878 175.900 -0.403 0.000 1.014 87 Y CA -1.236 56.570 58.100 -0.492 0.000 1.063 87 Y CB 1.022 39.361 38.460 -0.203 0.000 1.272 87 Y HN 0.292 nan 8.280 nan 0.000 0.477 88 Y N 2.836 123.061 120.300 -0.125 0.000 2.433 88 Y HA 0.511 5.113 4.550 0.086 0.000 0.337 88 Y C -0.919 175.157 175.900 0.294 0.000 1.026 88 Y CA -1.732 56.356 58.100 -0.021 0.000 1.037 88 Y CB 2.180 40.440 38.460 -0.332 0.000 1.245 88 Y HN 0.759 nan 8.280 nan 0.000 0.443 89 I N 1.841 122.659 120.570 0.413 0.000 2.437 89 I HA 0.653 4.874 4.170 0.085 0.000 0.279 89 I C -1.347 174.950 176.117 0.299 0.000 1.028 89 I CA -0.801 60.675 61.300 0.293 0.000 1.142 89 I CB 1.285 39.155 38.000 -0.216 0.000 1.266 89 I HN 0.364 nan 8.210 nan 0.000 0.461 90 V N 6.858 127.009 119.914 0.394 0.000 2.385 90 V HA 0.417 4.588 4.120 0.085 0.000 0.269 90 V C 0.884 177.157 176.094 0.297 0.000 1.043 90 V CA 0.179 62.670 62.300 0.319 0.000 0.906 90 V CB 0.992 32.979 31.823 0.275 0.000 0.995 90 V HN 0.865 nan 8.190 nan 0.000 0.467 91 E N 5.003 125.326 120.200 0.203 0.000 2.158 91 E HA 0.093 4.494 4.350 0.085 0.000 0.191 91 E C 0.530 177.187 176.600 0.094 0.000 0.982 91 E CA 0.745 57.258 56.400 0.188 0.000 0.823 91 E CB 0.260 30.065 29.700 0.174 0.000 0.766 91 E HN 0.886 nan 8.360 nan 0.000 0.468 92 N N -1.443 117.287 118.700 0.050 0.000 2.961 92 N HA 0.336 5.127 4.740 0.085 0.000 0.245 92 N C -1.689 173.952 175.510 0.218 0.000 1.404 92 N CA -0.535 52.492 53.050 -0.038 0.000 0.880 92 N CB 1.425 40.038 38.487 0.210 0.000 1.461 92 N HN -0.104 nan 8.380 nan 0.000 0.510 93 F N -1.296 118.798 119.950 0.241 0.000 2.817 93 F HA 0.740 5.318 4.527 0.085 0.000 0.317 93 F C 0.159 176.197 175.800 0.397 0.000 1.168 93 F CA -0.642 57.619 58.000 0.435 0.000 0.911 93 F CB 0.379 39.599 39.000 0.367 0.000 1.337 93 F HN 0.435 nan 8.300 nan 0.000 0.464 94 G N -0.208 108.991 108.800 0.665 0.000 3.182 94 G HA2 0.381 4.392 3.960 0.085 0.000 0.167 94 G HA3 0.381 4.392 3.960 0.085 0.000 0.167 94 G C 0.658 175.832 174.900 0.456 0.000 1.537 94 G CA 0.128 45.473 45.100 0.409 0.000 1.046 94 G HN 1.137 nan 8.290 nan 0.000 0.580 95 T N -2.996 111.764 114.554 0.345 0.000 3.072 95 T HA 0.049 4.451 4.350 0.085 0.000 0.266 95 T C 0.372 175.274 174.700 0.337 0.000 1.127 95 T CA 0.611 62.888 62.100 0.294 0.000 1.107 95 T CB -0.284 68.712 68.868 0.214 0.000 0.910 95 T HN 0.256 nan 8.240 nan 0.000 0.513 96 Y N 1.879 122.329 120.300 0.250 0.000 2.328 96 Y HA 0.519 5.119 4.550 0.085 0.000 0.337 96 Y C -0.311 175.602 175.900 0.022 0.000 0.966 96 Y CA -2.144 56.030 58.100 0.124 0.000 1.136 96 Y CB 0.957 39.465 38.460 0.080 0.000 1.170 96 Y HN 0.064 nan 8.280 nan 0.000 0.470 97 N N 7.555 125.868 118.700 -0.645 0.000 2.430 97 N HA 0.217 5.009 4.740 0.085 0.000 0.265 97 N C -1.952 172.899 175.510 -1.099 0.000 1.100 97 N CA -1.623 50.947 53.050 -0.800 0.000 0.961 97 N CB 1.267 39.485 38.487 -0.450 0.000 1.075 97 N HN 0.406 nan 8.380 nan 0.000 0.478 98 P HA -0.157 nan 4.420 nan 0.000 0.219 98 P C 0.746 177.279 177.300 -1.278 0.000 1.146 98 P CA 1.014 63.412 63.100 -1.169 0.000 0.808 98 P CB 0.085 30.921 31.700 -1.441 0.000 0.779 99 S N -2.798 112.221 115.700 -1.134 0.000 2.607 99 S HA 0.007 4.529 4.470 0.085 0.000 0.224 99 S C 0.805 174.938 174.600 -0.779 0.000 0.969 99 S CA 0.095 57.567 58.200 -1.214 0.000 0.927 99 S CB -1.568 60.851 63.200 -1.302 0.000 0.772 99 S HN 0.022 nan 8.310 nan 0.000 0.533 100 T N 2.327 116.487 114.554 -0.655 0.000 2.902 100 T HA 0.469 4.870 4.350 0.085 0.000 0.301 100 T C 1.460 175.976 174.700 -0.306 0.000 1.012 100 T CA 0.812 62.659 62.100 -0.422 0.000 1.151 100 T CB 0.500 69.097 68.868 -0.453 0.000 0.946 100 T HN 0.794 nan 8.240 nan 0.000 0.542 101 G N 2.144 110.822 108.800 -0.202 0.000 2.317 101 G HA2 -0.139 3.872 3.960 0.085 0.000 0.227 101 G HA3 -0.139 3.872 3.960 0.085 0.000 0.227 101 G C 0.360 175.173 174.900 -0.146 0.000 1.042 101 G CA 0.022 45.035 45.100 -0.146 0.000 0.623 101 G HN 1.149 nan 8.290 nan 0.000 0.509 102 A N 0.182 122.858 122.820 -0.240 0.000 2.304 102 A HA 0.713 5.084 4.320 0.085 0.000 0.271 102 A C 0.441 178.045 177.584 0.033 0.000 1.091 102 A CA 1.029 52.984 52.037 -0.136 0.000 0.812 102 A CB 0.559 19.366 19.000 -0.320 0.000 1.056 102 A HN 0.749 nan 8.150 nan 0.000 0.489 103 T N 1.967 116.587 114.554 0.110 0.000 2.744 103 T HA 0.301 4.702 4.350 0.085 0.000 0.291 103 T C 0.087 174.879 174.700 0.153 0.000 0.957 103 T CA -0.288 61.875 62.100 0.105 0.000 1.002 103 T CB 0.442 69.344 68.868 0.057 0.000 0.919 103 T HN 0.597 nan 8.240 nan 0.000 0.468 104 K N 3.232 123.690 120.400 0.096 0.000 2.322 104 K HA 0.245 4.616 4.320 0.085 0.000 0.283 104 K C -0.004 176.470 176.600 -0.210 0.000 1.042 104 K CA -0.403 55.767 56.287 -0.194 0.000 0.958 104 K CB 0.423 32.807 32.500 -0.193 0.000 0.984 104 K HN 0.355 nan 8.250 nan 0.000 0.473 105 L N 2.813 123.835 121.223 -0.335 0.000 2.672 105 L HA 0.369 4.760 4.340 0.085 0.000 0.236 105 L C 0.762 177.301 176.870 -0.551 0.000 1.092 105 L CA 0.392 55.031 54.840 -0.335 0.000 0.887 105 L CB 1.019 42.869 42.059 -0.348 0.000 1.168 105 L HN 0.961 nan 8.230 nan 0.000 0.502 106 G N -1.162 107.322 108.800 -0.526 0.000 2.336 106 G HA2 0.384 4.395 3.960 0.085 0.000 0.286 106 G HA3 0.384 4.395 3.960 0.085 0.000 0.286 106 G C -1.610 173.152 174.900 -0.230 0.000 1.269 106 G CA -0.659 44.187 45.100 -0.424 0.000 0.873 106 G HN -0.068 nan 8.290 nan 0.000 0.494 107 E N -1.955 118.209 120.200 -0.059 0.000 2.429 107 E HA 0.690 5.091 4.350 0.085 0.000 0.276 107 E C -1.560 175.077 176.600 0.062 0.000 0.953 107 E CA -0.963 55.449 56.400 0.020 0.000 0.787 107 E CB 3.342 33.061 29.700 0.030 0.000 1.307 107 E HN 0.882 nan 8.360 nan 0.000 0.458 108 V N 0.647 120.607 119.914 0.076 0.000 3.000 108 V HA 0.452 4.623 4.120 0.085 0.000 0.300 108 V C -1.607 174.528 176.094 0.068 0.000 1.251 108 V CA -0.270 62.035 62.300 0.009 0.000 0.972 108 V CB 2.427 34.173 31.823 -0.129 0.000 1.065 108 V HN 0.749 nan 8.190 nan 0.000 0.431 109 T N 4.539 119.107 114.554 0.024 0.000 2.795 109 T HA 0.734 5.135 4.350 0.085 0.000 0.282 109 T C -0.569 174.138 174.700 0.013 0.000 0.980 109 T CA -0.205 61.941 62.100 0.075 0.000 1.012 109 T CB 1.237 70.132 68.868 0.045 0.000 0.936 109 T HN 0.951 nan 8.240 nan 0.000 0.457 110 S N 2.239 118.003 115.700 0.107 0.000 2.542 110 S HA 0.348 4.869 4.470 0.085 0.000 0.276 110 S C -1.249 173.477 174.600 0.209 0.000 1.148 110 S CA -0.703 57.518 58.200 0.035 0.000 0.886 110 S CB 0.888 63.960 63.200 -0.214 0.000 1.109 110 S HN 0.801 nan 8.310 nan 0.000 0.458 111 D N 2.495 122.972 120.400 0.128 0.000 2.701 111 D HA -0.181 4.510 4.640 0.085 0.000 0.235 111 D C 0.914 177.307 176.300 0.154 0.000 1.155 111 D CA 1.989 56.076 54.000 0.146 0.000 0.649 111 D CB -1.474 39.445 40.800 0.197 0.000 1.050 111 D HN 1.598 nan 8.370 nan 0.000 0.425 112 G N -1.383 107.488 108.800 0.118 0.000 2.176 112 G HA2 -0.188 3.823 3.960 0.085 0.000 0.232 112 G HA3 -0.188 3.823 3.960 0.085 0.000 0.232 112 G C 0.161 175.114 174.900 0.088 0.000 0.986 112 G CA 0.604 45.757 45.100 0.089 0.000 0.643 112 G HN 0.932 nan 8.290 nan 0.000 0.522 113 S N -1.709 114.067 115.700 0.127 0.000 2.565 113 S HA 0.686 5.207 4.470 0.085 0.000 0.269 113 S C -0.295 174.386 174.600 0.134 0.000 1.153 113 S CA 0.327 58.566 58.200 0.064 0.000 0.835 113 S CB 1.804 64.970 63.200 -0.056 0.000 1.122 113 S HN 1.788 nan 8.310 nan 0.000 0.462 114 V N 3.356 123.326 119.914 0.094 0.000 2.904 114 V HA 0.746 4.917 4.120 0.085 0.000 0.305 114 V C -1.803 174.387 176.094 0.159 0.000 1.067 114 V CA 0.095 62.499 62.300 0.173 0.000 1.044 114 V CB 1.043 32.929 31.823 0.104 0.000 1.050 114 V HN 0.821 nan 8.190 nan 0.000 0.475 115 Y N 1.975 122.352 120.300 0.130 0.000 2.485 115 Y HA 0.574 5.174 4.550 0.084 0.000 0.345 115 Y C 0.153 176.137 175.900 0.140 0.000 0.998 115 Y CA -0.973 57.244 58.100 0.195 0.000 1.059 115 Y CB 1.648 40.285 38.460 0.295 0.000 1.234 115 Y HN 0.662 nan 8.280 nan 0.000 0.461 116 D N 2.738 123.318 120.400 0.300 0.000 2.175 116 D HA 0.429 5.120 4.640 0.085 0.000 0.248 116 D C -0.614 175.693 176.300 0.012 0.000 1.047 116 D CA -0.086 53.951 54.000 0.062 0.000 0.883 116 D CB 2.059 42.896 40.800 0.060 0.000 1.180 116 D HN 0.393 nan 8.370 nan 0.000 0.438 117 I N 2.361 122.768 120.570 -0.272 0.000 2.378 117 I HA 0.267 4.488 4.170 0.085 0.000 0.291 117 I C -0.908 174.934 176.117 -0.458 0.000 0.992 117 I CA -0.594 60.639 61.300 -0.111 0.000 1.154 117 I CB 0.776 38.756 38.000 -0.033 0.000 1.315 117 I HN 0.213 nan 8.210 nan 0.000 0.448 118 Y N 4.669 124.995 120.300 0.044 0.000 2.553 118 Y HA 0.630 5.231 4.550 0.084 0.000 0.347 118 Y C -0.255 175.690 175.900 0.074 0.000 1.019 118 Y CA -0.993 57.107 58.100 -0.000 0.000 1.032 118 Y CB 1.933 40.344 38.460 -0.082 0.000 1.284 118 Y HN 0.443 nan 8.280 nan 0.000 0.466 119 R N 0.975 121.612 120.500 0.228 0.000 2.628 119 R HA 0.815 5.206 4.340 0.085 0.000 0.288 119 R C -1.548 174.906 176.300 0.256 0.000 0.980 119 R CA -0.448 55.801 56.100 0.248 0.000 0.891 119 R CB 1.821 32.162 30.300 0.069 0.000 1.188 119 R HN 0.866 nan 8.270 nan 0.000 0.450 120 T N 0.033 114.788 114.554 0.334 0.000 2.887 120 T HA 0.365 4.766 4.350 0.085 0.000 0.292 120 T C -0.896 173.960 174.700 0.259 0.000 1.087 120 T CA -0.909 61.339 62.100 0.246 0.000 1.009 120 T CB 1.987 70.993 68.868 0.231 0.000 1.203 120 T HN 0.583 nan 8.240 nan 0.000 0.518 121 Q N 0.426 120.273 119.800 0.077 0.000 2.304 121 Q HA 0.423 4.814 4.340 0.085 0.000 0.270 121 Q C -1.195 174.627 176.000 -0.297 0.000 1.035 121 Q CA -0.929 54.769 55.803 -0.175 0.000 0.781 121 Q CB 1.362 29.933 28.738 -0.278 0.000 1.261 121 Q HN 0.470 nan 8.270 nan 0.000 0.444 122 R N 1.856 122.005 120.500 -0.585 0.000 2.368 122 R HA 0.479 4.870 4.340 0.085 0.000 0.302 122 R C -0.878 175.089 176.300 -0.555 0.000 1.002 122 R CA -0.582 55.144 56.100 -0.624 0.000 0.929 122 R CB 1.399 31.061 30.300 -1.063 0.000 1.073 122 R HN 0.353 nan 8.270 nan 0.000 0.464 123 V N 3.482 123.221 119.914 -0.291 0.000 2.378 123 V HA 0.220 4.391 4.120 0.085 0.000 0.288 123 V C 0.228 176.266 176.094 -0.093 0.000 1.016 123 V CA -0.949 61.243 62.300 -0.180 0.000 0.840 123 V CB 0.886 32.632 31.823 -0.127 0.000 0.994 123 V HN 0.886 nan 8.190 nan 0.000 0.431 124 N N 3.902 122.572 118.700 -0.049 0.000 2.671 124 N HA -0.157 4.634 4.740 0.085 0.000 0.261 124 N C -0.448 175.093 175.510 0.052 0.000 1.053 124 N CA 0.221 53.281 53.050 0.017 0.000 0.732 124 N CB -0.244 38.248 38.487 0.009 0.000 0.887 124 N HN 0.655 nan 8.380 nan 0.000 0.546 125 Q N -0.009 119.859 119.800 0.113 0.000 2.399 125 Q HA 0.491 4.882 4.340 0.085 0.000 0.276 125 Q C -2.386 173.749 176.000 0.225 0.000 1.098 125 Q CA -1.785 54.120 55.803 0.170 0.000 0.827 125 Q CB 1.312 30.159 28.738 0.181 0.000 1.386 125 Q HN 0.091 nan 8.270 nan 0.000 0.443 126 P HA -0.049 nan 4.420 nan 0.000 0.265 126 P C -0.473 176.818 177.300 -0.015 0.000 1.187 126 P CA 0.525 63.635 63.100 0.017 0.000 0.766 126 P CB 0.602 32.265 31.700 -0.061 0.000 0.820 127 S N 1.798 117.355 115.700 -0.239 0.000 2.671 127 S HA 0.293 4.814 4.470 0.085 0.000 0.277 127 S C 1.055 175.202 174.600 -0.755 0.000 1.165 127 S CA -0.893 56.898 58.200 -0.682 0.000 0.822 127 S CB 0.871 63.651 63.200 -0.701 0.000 1.150 127 S HN 0.419 nan 8.310 nan 0.000 0.479 128 I N -0.403 119.391 120.570 -1.294 0.000 2.502 128 I HA -0.114 4.107 4.170 0.085 0.000 0.258 128 I C 0.887 176.698 176.117 -0.510 0.000 1.172 128 I CA 1.794 62.532 61.300 -0.936 0.000 1.430 128 I CB -0.169 36.936 38.000 -1.491 0.000 1.086 128 I HN 0.679 nan 8.210 nan 0.000 0.440 129 I N 0.346 120.649 120.570 -0.445 0.000 4.082 129 I HA 0.364 4.585 4.170 0.085 0.000 0.337 129 I C 0.668 176.680 176.117 -0.176 0.000 1.352 129 I CA 0.841 61.986 61.300 -0.259 0.000 1.097 129 I CB 0.674 38.523 38.000 -0.252 0.000 1.048 129 I HN 0.440 nan 8.210 nan 0.000 0.393 130 G N -0.294 108.395 108.800 -0.184 0.000 2.483 130 G HA2 -0.173 3.838 3.960 0.085 0.000 0.521 130 G HA3 -0.173 3.838 3.960 0.085 0.000 0.521 130 G C -0.232 174.633 174.900 -0.059 0.000 1.278 130 G CA -0.548 44.494 45.100 -0.098 0.000 0.965 130 G HN -0.022 nan 8.290 nan 0.000 0.504 131 T N 1.012 115.563 114.554 -0.006 0.000 2.822 131 T HA 0.524 4.925 4.350 0.085 0.000 0.288 131 T C 0.727 175.455 174.700 0.047 0.000 0.991 131 T CA 1.550 63.672 62.100 0.037 0.000 1.176 131 T CB 0.346 69.236 68.868 0.037 0.000 0.951 131 T HN 2.031 nan 8.240 nan 0.000 0.526 132 A N 3.271 126.161 122.820 0.117 0.000 2.593 132 A HA 0.770 5.141 4.320 0.085 0.000 0.290 132 A C -0.258 177.456 177.584 0.217 0.000 1.126 132 A CA -0.930 51.202 52.037 0.158 0.000 0.695 132 A CB 1.662 20.759 19.000 0.161 0.000 1.290 132 A HN 0.586 nan 8.150 nan 0.000 0.414 133 T N 1.523 116.164 114.554 0.146 0.000 2.779 133 T HA 0.718 5.119 4.350 0.085 0.000 0.280 133 T C -1.076 173.667 174.700 0.072 0.000 0.987 133 T CA 0.071 62.163 62.100 -0.013 0.000 0.966 133 T CB 0.087 68.905 68.868 -0.085 0.000 0.933 133 T HN 0.998 nan 8.240 nan 0.000 0.442 134 F N 0.445 120.305 119.950 -0.150 0.000 2.693 134 F HA 0.683 5.261 4.527 0.086 0.000 0.309 134 F C -1.782 173.869 175.800 -0.248 0.000 1.129 134 F CA -1.843 56.062 58.000 -0.158 0.000 0.948 134 F CB 0.691 39.679 39.000 -0.020 0.000 1.315 134 F HN 0.324 nan 8.300 nan 0.000 0.447 135 Y N 1.295 121.634 120.300 0.065 0.000 2.301 135 Y HA 0.451 5.052 4.550 0.085 0.000 0.325 135 Y C 0.109 175.951 175.900 -0.097 0.000 1.203 135 Y CA -0.301 57.787 58.100 -0.020 0.000 1.255 135 Y CB 1.268 39.768 38.460 0.067 0.000 1.232 135 Y HN 0.675 nan 8.280 nan 0.000 0.501 136 Q N 2.569 122.448 119.800 0.131 0.000 2.341 136 Q HA 0.349 4.740 4.340 0.085 0.000 0.268 136 Q C -1.852 174.176 176.000 0.046 0.000 1.013 136 Q CA -0.775 55.009 55.803 -0.031 0.000 0.798 136 Q CB 0.792 29.569 28.738 0.065 0.000 1.253 136 Q HN 0.584 nan 8.270 nan 0.000 0.457 137 Y N 2.062 122.217 120.300 -0.242 0.000 2.361 137 Y HA 0.496 5.097 4.550 0.085 0.000 0.332 137 Y C -0.781 174.857 175.900 -0.437 0.000 1.101 137 Y CA -1.354 56.500 58.100 -0.411 0.000 1.137 137 Y CB 0.884 38.798 38.460 -0.909 0.000 1.207 137 Y HN 0.506 nan 8.280 nan 0.000 0.463 138 W N 0.074 121.300 121.300 -0.123 0.000 2.998 138 W HA 0.646 5.357 4.660 0.086 0.000 0.335 138 W C -0.797 175.920 176.519 0.329 0.000 1.110 138 W CA -0.634 56.778 57.345 0.112 0.000 1.230 138 W CB 2.069 31.564 29.460 0.058 0.000 1.405 138 W HN 0.211 nan 8.180 nan 0.000 0.493 139 S N 1.758 117.920 115.700 0.770 0.000 2.530 139 S HA 0.615 5.136 4.470 0.085 0.000 0.322 139 S C -0.899 174.133 174.600 0.720 0.000 1.085 139 S CA -0.642 58.010 58.200 0.753 0.000 1.096 139 S CB 0.986 64.574 63.200 0.646 0.000 0.988 139 S HN 0.205 nan 8.310 nan 0.000 0.466 140 V N 4.595 124.900 119.914 0.652 0.000 2.370 140 V HA 0.415 4.586 4.120 0.085 0.000 0.283 140 V C 0.523 176.833 176.094 0.359 0.000 1.023 140 V CA -0.850 61.739 62.300 0.483 0.000 0.857 140 V CB 1.168 33.191 31.823 0.334 0.000 0.985 140 V HN 0.750 nan 8.190 nan 0.000 0.443 141 R N 4.073 124.651 120.500 0.130 0.000 2.421 141 R HA 0.179 4.570 4.340 0.085 0.000 0.305 141 R C 1.310 177.620 176.300 0.015 0.000 1.039 141 R CA -0.089 55.758 56.100 -0.421 0.000 1.003 141 R CB 0.333 30.412 30.300 -0.369 0.000 0.959 141 R HN 0.651 nan 8.270 nan 0.000 0.427 142 R N 2.609 123.081 120.500 -0.046 0.000 2.081 142 R HA -0.116 4.275 4.340 0.085 0.000 0.235 142 R C 0.154 176.480 176.300 0.045 0.000 1.131 142 R CA 1.303 57.444 56.100 0.068 0.000 0.960 142 R CB -0.112 30.203 30.300 0.026 0.000 0.856 142 R HN 0.553 nan 8.270 nan 0.000 0.436 143 N N 1.198 119.901 118.700 0.005 0.000 2.645 143 N HA 0.041 4.832 4.740 0.085 0.000 0.233 143 N C -1.219 174.349 175.510 0.097 0.000 1.058 143 N CA -0.088 52.963 53.050 0.002 0.000 0.942 143 N CB 0.389 38.871 38.487 -0.007 0.000 1.210 143 N HN 0.086 nan 8.380 nan 0.000 0.512 144 H N 1.445 120.487 119.070 -0.046 0.000 2.790 144 H HA 0.357 4.964 4.556 0.085 0.000 0.358 144 H C 0.399 175.755 175.328 0.046 0.000 1.103 144 H CA 0.068 56.105 56.048 -0.019 0.000 1.426 144 H CB 0.557 30.264 29.762 -0.093 0.000 1.424 144 H HN 0.509 nan 8.280 nan 0.000 0.599 145 R N -0.469 120.170 120.500 0.233 0.000 2.710 145 R HA 0.553 4.944 4.340 0.085 0.000 0.270 145 R C -0.394 176.078 176.300 0.287 0.000 1.021 145 R CA -0.840 55.388 56.100 0.212 0.000 0.889 145 R CB 0.854 31.260 30.300 0.178 0.000 1.243 145 R HN 0.314 nan 8.270 nan 0.000 0.464 146 S N -0.229 115.625 115.700 0.257 0.000 2.539 146 S HA 0.172 4.694 4.470 0.085 0.000 0.221 146 S C -0.188 174.574 174.600 0.269 0.000 0.987 146 S CA 0.151 58.542 58.200 0.319 0.000 0.929 146 S CB 0.303 63.665 63.200 0.269 0.000 0.832 146 S HN 0.685 nan 8.310 nan 0.000 0.492 147 S N -0.183 115.520 115.700 0.004 0.000 2.556 147 S HA 0.925 5.446 4.470 0.085 0.000 0.271 147 S C -0.267 173.916 174.600 -0.696 0.000 1.135 147 S CA -0.367 57.565 58.200 -0.447 0.000 0.858 147 S CB 1.958 65.039 63.200 -0.199 0.000 1.114 147 S HN 0.475 nan 8.310 nan 0.000 0.468 148 G N 0.542 108.718 108.800 -1.041 0.000 2.351 148 G HA2 0.478 4.489 3.960 0.085 0.000 0.279 148 G HA3 0.478 4.489 3.960 0.085 0.000 0.279 148 G C -1.515 173.145 174.900 -0.400 0.000 1.297 148 G CA -0.439 44.350 45.100 -0.518 0.000 0.886 148 G HN 1.135 nan 8.290 nan 0.000 0.493 149 S N -1.466 114.209 115.700 -0.042 0.000 2.568 149 S HA 0.795 5.316 4.470 0.085 0.000 0.293 149 S C -0.781 173.963 174.600 0.240 0.000 1.089 149 S CA -0.617 57.656 58.200 0.121 0.000 0.945 149 S CB 2.050 65.296 63.200 0.076 0.000 1.077 149 S HN 1.049 nan 8.310 nan 0.000 0.485 150 V N 2.860 122.931 119.914 0.261 0.000 2.531 150 V HA 0.431 4.602 4.120 0.085 0.000 0.301 150 V C -0.556 175.583 176.094 0.075 0.000 1.034 150 V CA -0.883 61.536 62.300 0.198 0.000 0.865 150 V CB 1.809 33.748 31.823 0.193 0.000 0.995 150 V HN 0.849 nan 8.190 nan 0.000 0.424 151 N N 3.050 121.764 118.700 0.024 0.000 2.521 151 N HA 0.093 4.884 4.740 0.085 0.000 0.236 151 N C 1.379 176.797 175.510 -0.154 0.000 1.067 151 N CA 0.411 53.425 53.050 -0.059 0.000 0.939 151 N CB 1.557 40.006 38.487 -0.063 0.000 1.201 151 N HN 0.833 nan 8.380 nan 0.000 0.511 152 T N 0.808 115.211 114.554 -0.252 0.000 2.833 152 T HA -0.145 4.257 4.350 0.085 0.000 0.269 152 T C 1.796 175.963 174.700 -0.888 0.000 1.054 152 T CA 1.110 62.840 62.100 -0.617 0.000 1.135 152 T CB -0.292 68.198 68.868 -0.630 0.000 0.869 152 T HN 0.358 nan 8.240 nan 0.000 0.466 153 A N 2.595 125.146 122.820 -0.447 0.000 1.948 153 A HA -0.226 4.145 4.320 0.085 0.000 0.220 153 A C 2.272 179.657 177.584 -0.332 0.000 1.177 153 A CA 2.090 53.960 52.037 -0.279 0.000 0.636 153 A CB -1.248 17.666 19.000 -0.143 0.000 0.815 153 A HN 0.756 nan 8.150 nan 0.000 0.449 154 N N -1.495 116.973 118.700 -0.387 0.000 2.120 154 N HA -0.153 4.638 4.740 0.085 0.000 0.188 154 N C 1.764 176.889 175.510 -0.641 0.000 1.024 154 N CA 1.240 54.022 53.050 -0.448 0.000 0.852 154 N CB -0.275 37.929 38.487 -0.472 0.000 1.003 154 N HN 0.614 nan 8.380 nan 0.000 0.424 155 H N -0.232 118.392 119.070 -0.742 0.000 2.333 155 H HA -0.028 4.579 4.556 0.084 0.000 0.302 155 H C 1.595 176.154 175.328 -1.281 0.000 1.075 155 H CA 1.003 56.376 56.048 -1.124 0.000 1.348 155 H CB -0.214 28.726 29.762 -1.369 0.000 1.393 155 H HN 0.235 nan 8.280 nan 0.000 0.509 156 F N 1.339 120.838 119.950 -0.753 0.000 2.269 156 F HA -0.092 4.485 4.527 0.084 0.000 0.301 156 F C 2.115 177.771 175.800 -0.240 0.000 1.082 156 F CA 0.542 58.267 58.000 -0.459 0.000 1.360 156 F CB -0.996 37.847 39.000 -0.262 0.000 1.041 156 F HN 0.169 nan 8.300 nan 0.000 0.512 157 N N -0.062 118.577 118.700 -0.102 0.000 2.171 157 N HA -0.064 4.727 4.740 0.085 0.000 0.184 157 N C 2.083 177.560 175.510 -0.055 0.000 1.021 157 N CA 0.861 53.874 53.050 -0.062 0.000 0.854 157 N CB -0.238 38.191 38.487 -0.097 0.000 0.994 157 N HN 0.196 nan 8.380 nan 0.000 0.426 158 A N 0.977 123.720 122.820 -0.128 0.000 1.877 158 A HA -0.156 4.215 4.320 0.085 0.000 0.216 158 A C 1.525 179.233 177.584 0.206 0.000 1.186 158 A CA 1.112 53.147 52.037 -0.003 0.000 0.620 158 A CB -0.854 18.104 19.000 -0.070 0.000 0.822 158 A HN 0.393 nan 8.150 nan 0.000 0.443 159 W N -0.315 121.013 121.300 0.045 0.000 2.338 159 W HA -0.103 4.609 4.660 0.086 0.000 0.304 159 W C 2.854 179.332 176.519 -0.067 0.000 1.212 159 W CA 0.791 58.118 57.345 -0.031 0.000 1.264 159 W CB -1.386 28.061 29.460 -0.022 0.000 1.142 159 W HN 0.448 nan 8.180 nan 0.000 0.512 160 A N 0.575 123.503 122.820 0.180 0.000 1.908 160 A HA -0.219 4.152 4.320 0.085 0.000 0.218 160 A C 2.061 179.656 177.584 0.019 0.000 1.181 160 A CA 2.817 54.900 52.037 0.076 0.000 0.627 160 A CB -1.151 17.881 19.000 0.055 0.000 0.818 160 A HN 0.263 nan 8.150 nan 0.000 0.445 161 S N -1.769 113.927 115.700 -0.006 0.000 2.603 161 S HA 0.028 4.550 4.470 0.085 0.000 0.220 161 S C 1.252 175.733 174.600 -0.199 0.000 0.967 161 S CA 0.407 58.547 58.200 -0.099 0.000 0.920 161 S CB -0.357 62.762 63.200 -0.135 0.000 0.773 161 S HN 0.680 nan 8.310 nan 0.000 0.529 162 H N 1.024 120.079 119.070 -0.024 0.000 2.586 162 H HA 0.309 4.916 4.556 0.085 0.000 0.273 162 H C 1.514 176.790 175.328 -0.086 0.000 0.997 162 H CA 0.515 56.534 56.048 -0.049 0.000 1.177 162 H CB 0.427 30.163 29.762 -0.044 0.000 1.471 162 H HN 0.595 nan 8.280 nan 0.000 0.538 163 G N 1.088 109.881 108.800 -0.012 0.000 2.131 163 G HA2 -0.215 3.796 3.960 0.085 0.000 0.201 163 G HA3 -0.215 3.796 3.960 0.085 0.000 0.201 163 G C -0.334 174.510 174.900 -0.094 0.000 1.000 163 G CA -0.315 44.758 45.100 -0.046 0.000 0.680 163 G HN 0.104 nan 8.290 nan 0.000 0.514 164 L N 2.213 123.342 121.223 -0.157 0.000 2.417 164 L HA 0.515 4.906 4.340 0.085 0.000 0.258 164 L C 1.205 178.057 176.870 -0.029 0.000 1.088 164 L CA -0.137 54.482 54.840 -0.369 0.000 0.975 164 L CB 0.384 41.750 42.059 -1.155 0.000 1.341 164 L HN 0.276 nan 8.230 nan 0.000 0.431 165 T N 2.706 117.324 114.554 0.108 0.000 2.795 165 T HA 0.418 4.819 4.350 0.085 0.000 0.314 165 T C -0.030 174.806 174.700 0.227 0.000 1.069 165 T CA 0.223 62.406 62.100 0.139 0.000 1.071 165 T CB 0.268 69.192 68.868 0.093 0.000 0.988 165 T HN 0.351 nan 8.240 nan 0.000 0.543 166 L N 2.111 123.399 121.223 0.108 0.000 2.409 166 L HA 0.624 5.015 4.340 0.085 0.000 0.262 166 L C 0.938 177.801 176.870 -0.011 0.000 0.992 166 L CA -1.156 53.707 54.840 0.038 0.000 0.817 166 L CB 2.168 44.160 42.059 -0.111 0.000 1.350 166 L HN 0.869 nan 8.230 nan 0.000 0.411 167 G N -0.039 108.746 108.800 -0.024 0.000 2.829 167 G HA2 0.185 4.196 3.960 0.085 0.000 0.173 167 G HA3 0.185 4.196 3.960 0.085 0.000 0.173 167 G C -0.289 174.579 174.900 -0.053 0.000 1.476 167 G CA -0.159 44.925 45.100 -0.027 0.000 1.072 167 G HN 0.403 nan 8.290 nan 0.000 0.577 168 T N 1.624 116.151 114.554 -0.046 0.000 2.851 168 T HA 0.381 4.782 4.350 0.085 0.000 0.298 168 T C 0.530 175.196 174.700 -0.058 0.000 0.977 168 T CA -0.474 61.596 62.100 -0.050 0.000 1.126 168 T CB 0.011 68.854 68.868 -0.041 0.000 0.916 168 T HN 0.122 nan 8.240 nan 0.000 0.529 169 M N 4.895 124.460 119.600 -0.059 0.000 2.200 169 M HA 0.248 4.779 4.480 0.085 0.000 0.355 169 M C 0.455 176.732 176.300 -0.038 0.000 1.283 169 M CA -0.180 55.093 55.300 -0.046 0.000 1.124 169 M CB 0.454 33.031 32.600 -0.038 0.000 1.625 169 M HN 0.640 nan 8.290 nan 0.000 0.463 170 D N 2.025 122.394 120.400 -0.052 0.000 2.311 170 D HA 0.205 4.896 4.640 0.085 0.000 0.284 170 D C -0.275 176.002 176.300 -0.038 0.000 1.182 170 D CA 0.135 54.084 54.000 -0.085 0.000 1.111 170 D CB -0.232 40.492 40.800 -0.128 0.000 1.176 170 D HN 0.545 nan 8.370 nan 0.000 0.539 171 Y N 0.121 120.369 120.300 -0.085 0.000 2.357 171 Y HA 0.414 5.015 4.550 0.085 0.000 0.340 171 Y C -0.065 175.863 175.900 0.046 0.000 1.260 171 Y CA -0.680 57.362 58.100 -0.096 0.000 1.425 171 Y CB 0.293 38.676 38.460 -0.129 0.000 1.326 171 Y HN 0.078 nan 8.280 nan 0.000 0.580 172 Q N 2.955 123.018 119.800 0.437 0.000 2.309 172 Q HA 0.580 4.971 4.340 0.085 0.000 0.254 172 Q C -2.416 173.921 176.000 0.562 0.000 0.938 172 Q CA -0.558 55.504 55.803 0.432 0.000 0.789 172 Q CB 1.301 30.305 28.738 0.443 0.000 1.313 172 Q HN 0.893 nan 8.270 nan 0.000 0.438 173 I N 2.603 123.446 120.570 0.455 0.000 2.828 173 I HA 0.422 4.643 4.170 0.085 0.000 0.302 173 I C -0.973 175.330 176.117 0.310 0.000 1.101 173 I CA -0.791 60.731 61.300 0.370 0.000 1.031 173 I CB 2.549 40.764 38.000 0.358 0.000 1.231 173 I HN 0.430 nan 8.210 nan 0.000 0.427 174 V N 5.696 125.768 119.914 0.264 0.000 2.385 174 V HA 0.773 4.944 4.120 0.085 0.000 0.269 174 V C 0.048 176.279 176.094 0.230 0.000 1.043 174 V CA -0.306 62.120 62.300 0.209 0.000 0.906 174 V CB 0.802 32.752 31.823 0.211 0.000 0.995 174 V HN 0.782 nan 8.190 nan 0.000 0.467 175 A N 4.934 127.852 122.820 0.164 0.000 2.386 175 A HA 0.863 5.234 4.320 0.085 0.000 0.311 175 A C -0.594 177.058 177.584 0.114 0.000 1.068 175 A CA -0.604 51.512 52.037 0.132 0.000 0.743 175 A CB 2.035 21.050 19.000 0.026 0.000 1.258 175 A HN 1.247 nan 8.150 nan 0.000 0.429 176 V N 0.168 120.190 119.914 0.180 0.000 2.427 176 V HA 0.766 4.937 4.120 0.085 0.000 0.286 176 V C -0.361 175.685 176.094 -0.080 0.000 1.034 176 V CA -0.393 61.968 62.300 0.101 0.000 0.893 176 V CB 1.159 33.129 31.823 0.245 0.000 0.982 176 V HN 0.985 nan 8.190 nan 0.000 0.452 177 E N 3.655 123.720 120.200 -0.224 0.000 2.199 177 E HA 0.776 5.177 4.350 0.085 0.000 0.269 177 E C -0.178 175.951 176.600 -0.785 0.000 0.899 177 E CA -0.526 55.554 56.400 -0.534 0.000 0.772 177 E CB 1.961 31.535 29.700 -0.210 0.000 1.155 177 E HN 1.139 nan 8.360 nan 0.000 0.408 178 G N 2.419 110.333 108.800 -1.476 0.000 2.524 178 G HA2 0.418 4.429 3.960 0.085 0.000 0.310 178 G HA3 0.418 4.429 3.960 0.085 0.000 0.310 178 G C -2.089 172.544 174.900 -0.444 0.000 1.279 178 G CA -0.530 44.023 45.100 -0.912 0.000 0.974 178 G HN 0.470 nan 8.290 nan 0.000 0.484 179 Y N 1.645 121.818 120.300 -0.211 0.000 2.488 179 Y HA 0.442 5.042 4.550 0.085 0.000 0.330 179 Y C -0.184 175.828 175.900 0.188 0.000 1.013 179 Y CA -1.594 56.495 58.100 -0.017 0.000 1.304 179 Y CB 0.380 38.806 38.460 -0.056 0.000 1.098 179 Y HN 0.622 nan 8.280 nan 0.000 0.498 180 F N 2.623 122.352 119.950 -0.367 0.000 2.773 180 F HA -0.282 4.296 4.527 0.086 0.000 0.251 180 F C 0.407 176.193 175.800 -0.023 0.000 1.020 180 F CA 1.342 59.166 58.000 -0.294 0.000 0.924 180 F CB -1.413 37.280 39.000 -0.512 0.000 0.919 180 F HN 0.473 nan 8.300 nan 0.000 0.846 181 S N -2.370 113.474 115.700 0.239 0.000 2.973 181 S HA 0.918 5.439 4.470 0.085 0.000 0.317 181 S C -0.314 174.502 174.600 0.360 0.000 1.196 181 S CA -0.371 58.013 58.200 0.307 0.000 0.894 181 S CB 2.507 65.932 63.200 0.375 0.000 1.292 181 S HN 0.156 nan 8.310 nan 0.000 0.614 182 S N -1.283 114.506 115.700 0.148 0.000 2.595 182 S HA 0.995 5.517 4.470 0.085 0.000 0.281 182 S C -0.112 173.946 174.600 -0.903 0.000 1.117 182 S CA -0.188 57.800 58.200 -0.353 0.000 0.873 182 S CB 1.482 64.552 63.200 -0.215 0.000 1.108 182 S HN 1.557 nan 8.310 nan 0.000 0.477 183 G N 0.346 108.045 108.800 -1.836 0.000 2.341 183 G HA2 0.574 4.585 3.960 0.085 0.000 0.299 183 G HA3 0.574 4.585 3.960 0.085 0.000 0.299 183 G C -1.658 172.340 174.900 -1.504 0.000 1.274 183 G CA -0.320 43.769 45.100 -1.686 0.000 0.853 183 G HN 0.797 nan 8.290 nan 0.000 0.493 184 S N -1.531 113.641 115.700 -0.881 0.000 2.535 184 S HA 0.877 5.398 4.470 0.085 0.000 0.272 184 S C -0.950 173.717 174.600 0.110 0.000 1.149 184 S CA 0.481 58.532 58.200 -0.247 0.000 0.888 184 S CB 1.298 64.382 63.200 -0.193 0.000 1.110 184 S HN 2.243 nan 8.310 nan 0.000 0.463 185 A N 2.021 124.995 122.820 0.256 0.000 2.566 185 A HA 0.792 5.163 4.320 0.085 0.000 0.297 185 A C -0.983 176.640 177.584 0.065 0.000 1.059 185 A CA -0.505 51.689 52.037 0.261 0.000 0.691 185 A CB 1.769 21.056 19.000 0.477 0.000 1.282 185 A HN 0.842 nan 8.150 nan 0.000 0.401 186 S N 1.351 117.038 115.700 -0.021 0.000 2.707 186 S HA 0.700 5.222 4.470 0.085 0.000 0.312 186 S C -0.779 173.691 174.600 -0.217 0.000 1.116 186 S CA -0.369 57.738 58.200 -0.155 0.000 1.078 186 S CB 0.116 63.260 63.200 -0.094 0.000 0.997 186 S HN 1.820 nan 8.310 nan 0.000 0.477 187 I N 2.654 122.932 120.570 -0.487 0.000 2.828 187 I HA 0.808 5.029 4.170 0.085 0.000 0.302 187 I C -0.992 174.906 176.117 -0.366 0.000 1.101 187 I CA -0.079 61.004 61.300 -0.362 0.000 1.031 187 I CB 2.524 40.362 38.000 -0.269 0.000 1.231 187 I HN 0.414 nan 8.210 nan 0.000 0.427 188 T N 5.007 119.487 114.554 -0.123 0.000 2.848 188 T HA 0.648 5.050 4.350 0.085 0.000 0.285 188 T C -0.722 173.998 174.700 0.032 0.000 0.995 188 T CA -0.458 61.597 62.100 -0.075 0.000 0.970 188 T CB 1.612 70.444 68.868 -0.060 0.000 0.976 188 T HN 0.469 nan 8.240 nan 0.000 0.441 189 V N 3.160 123.067 119.914 -0.012 0.000 2.630 189 V HA 0.898 5.069 4.120 0.085 0.000 0.305 189 V C 0.146 176.266 176.094 0.043 0.000 1.046 189 V CA -0.561 61.789 62.300 0.083 0.000 0.934 189 V CB 1.715 33.559 31.823 0.034 0.000 1.003 189 V HN 1.143 nan 8.190 nan 0.000 0.451 190 S N 0.000 115.890 115.700 0.317 0.000 2.498 190 S HA 0.000 4.521 4.470 0.085 0.000 0.327 190 S CA 0.000 58.465 58.200 0.442 0.000 1.107 190 S CB 0.000 63.364 63.200 0.273 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517