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 1gmw_1_A DATA FIRST_RESID 2 DATA SEQUENCE LYLTQRLEIP AAATASVTLP IDVRVKSRVK VTLNDGRDAG LLLPRGLLLR DATA SEQUENCE GGDVLSNEEG TEFVQVIAAD EEVSVVRCDD PFXLAKACYA LGNRHVPLQI DATA SEQUENCE XPGELRYHHD HVLDDXLRQF GLTVTFGQLP FEPEAGA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.691 176.870 -0.299 0.000 1.165 2 L CA 0.000 54.733 54.840 -0.178 0.000 0.813 2 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 3 Y N 4.661 124.939 120.300 -0.036 0.000 2.376 3 Y HA 0.575 5.117 4.550 -0.012 0.000 0.340 3 Y C 0.093 175.968 175.900 -0.042 0.000 0.965 3 Y CA -0.590 57.491 58.100 -0.032 0.000 1.078 3 Y CB 2.269 40.712 38.460 -0.027 0.000 1.193 3 Y HN 0.409 nan 8.280 nan 0.000 0.452 4 L N 3.642 124.937 121.223 0.119 0.000 2.277 4 L HA 0.314 4.647 4.340 -0.012 0.000 0.284 4 L C 0.750 177.657 176.870 0.063 0.000 1.028 4 L CA -0.283 54.588 54.840 0.051 0.000 0.835 4 L CB 1.062 43.134 42.059 0.023 0.000 1.215 4 L HN 0.817 nan 8.230 nan 0.000 0.425 5 T N -1.097 113.481 114.554 0.041 0.000 3.069 5 T HA 0.185 4.528 4.350 -0.012 0.000 0.252 5 T C 0.311 175.020 174.700 0.016 0.000 1.053 5 T CA -0.194 61.921 62.100 0.025 0.000 0.964 5 T CB 0.125 68.996 68.868 0.005 0.000 1.005 5 T HN 0.648 nan 8.240 nan 0.000 0.532 6 Q N -0.156 119.656 119.800 0.020 0.000 2.575 6 Q HA 0.491 4.824 4.340 -0.012 0.000 0.290 6 Q C -1.510 174.512 176.000 0.037 0.000 0.963 6 Q CA -1.328 54.490 55.803 0.025 0.000 0.783 6 Q CB 1.729 30.482 28.738 0.026 0.000 1.467 6 Q HN 0.198 nan 8.270 nan 0.000 0.402 7 R N 1.651 122.173 120.500 0.037 0.000 2.360 7 R HA 0.476 4.809 4.340 -0.012 0.000 0.318 7 R C -1.249 175.081 176.300 0.050 0.000 0.950 7 R CA -0.523 55.603 56.100 0.044 0.000 0.837 7 R CB 0.939 31.257 30.300 0.029 0.000 1.165 7 R HN 0.706 nan 8.270 nan 0.000 0.458 8 L N 4.048 125.313 121.223 0.071 0.000 2.410 8 L HA 0.092 4.425 4.340 -0.012 0.000 0.273 8 L C 1.366 178.259 176.870 0.038 0.000 1.144 8 L CA -0.021 54.860 54.840 0.069 0.000 0.863 8 L CB 1.153 43.274 42.059 0.103 0.000 1.140 8 L HN 0.760 nan 8.230 nan 0.000 0.463 9 E N 3.171 123.388 120.200 0.027 0.000 2.152 9 E HA 0.006 4.349 4.350 -0.012 0.000 0.192 9 E C 0.199 176.803 176.600 0.006 0.000 0.983 9 E CA 1.040 57.449 56.400 0.014 0.000 0.818 9 E CB 0.207 29.914 29.700 0.011 0.000 0.758 9 E HN 0.487 nan 8.360 nan 0.000 0.467 10 I N 2.113 122.686 120.570 0.004 0.000 2.464 10 I HA 0.276 4.439 4.170 -0.012 0.000 0.277 10 I C -2.179 173.918 176.117 -0.032 0.000 1.040 10 I CA -2.248 59.044 61.300 -0.014 0.000 1.153 10 I CB 1.401 39.390 38.000 -0.017 0.000 1.274 10 I HN -0.054 nan 8.210 nan 0.000 0.469 11 P HA 0.115 nan 4.420 nan 0.000 0.269 11 P C -0.567 176.630 177.300 -0.172 0.000 1.205 11 P CA -0.041 63.016 63.100 -0.072 0.000 0.780 11 P CB 0.679 32.350 31.700 -0.047 0.000 0.858 12 A N 1.106 123.736 122.820 -0.316 0.000 2.469 12 A HA 0.720 5.033 4.320 -0.012 0.000 0.299 12 A C -0.565 176.781 177.584 -0.398 0.000 1.098 12 A CA -0.551 51.164 52.037 -0.537 0.000 0.737 12 A CB 1.233 19.466 19.000 -1.278 0.000 1.312 12 A HN 0.580 nan 8.150 nan 0.000 0.414 13 A N 0.617 123.263 122.820 -0.290 0.000 2.567 13 A HA 0.487 4.800 4.320 -0.012 0.000 0.240 13 A C 0.893 178.446 177.584 -0.051 0.000 1.053 13 A CA 0.516 52.475 52.037 -0.130 0.000 0.755 13 A CB -0.561 18.389 19.000 -0.083 0.000 0.978 13 A HN 2.305 nan 8.150 nan 0.000 0.507 14 A N 2.379 125.209 122.820 0.017 0.000 2.445 14 A HA 0.462 4.775 4.320 -0.012 0.000 0.242 14 A C 1.341 178.989 177.584 0.106 0.000 1.075 14 A CA 0.519 52.611 52.037 0.091 0.000 0.777 14 A CB -0.076 18.960 19.000 0.059 0.000 1.013 14 A HN 1.606 nan 8.150 nan 0.000 0.493 15 T N -1.720 112.918 114.554 0.141 0.000 2.975 15 T HA 0.598 4.941 4.350 -0.012 0.000 0.257 15 T C 0.378 175.113 174.700 0.060 0.000 1.003 15 T CA 0.686 62.848 62.100 0.103 0.000 0.932 15 T CB -0.012 68.929 68.868 0.123 0.000 1.087 15 T HN 1.905 nan 8.240 nan 0.000 0.512 16 A N 1.038 123.894 122.820 0.059 0.000 2.536 16 A HA 0.836 5.149 4.320 -0.012 0.000 0.293 16 A C -0.947 176.658 177.584 0.035 0.000 1.119 16 A CA -0.364 51.693 52.037 0.034 0.000 0.654 16 A CB 1.025 20.035 19.000 0.018 0.000 1.291 16 A HN 0.914 nan 8.150 nan 0.000 0.439 17 S N -1.265 114.448 115.700 0.022 0.000 2.638 17 S HA 0.836 5.299 4.470 -0.012 0.000 0.274 17 S C -1.515 173.092 174.600 0.012 0.000 1.157 17 S CA -0.250 57.962 58.200 0.020 0.000 0.826 17 S CB 1.313 64.523 63.200 0.018 0.000 1.139 17 S HN 2.281 nan 8.310 nan 0.000 0.474 18 V N 1.019 120.940 119.914 0.012 0.000 2.711 18 V HA 0.652 4.765 4.120 -0.012 0.000 0.304 18 V C -1.280 174.821 176.094 0.010 0.000 1.097 18 V CA -0.098 62.207 62.300 0.008 0.000 0.906 18 V CB 2.077 33.904 31.823 0.006 0.000 1.015 18 V HN 1.119 nan 8.190 nan 0.000 0.427 19 T N 8.627 123.187 114.554 0.010 0.000 2.853 19 T HA 0.609 4.952 4.350 -0.012 0.000 0.317 19 T C -0.441 174.269 174.700 0.016 0.000 1.059 19 T CA -0.055 62.052 62.100 0.013 0.000 0.954 19 T CB 0.135 69.010 68.868 0.012 0.000 0.994 19 T HN 0.508 nan 8.240 nan 0.000 0.479 20 L N 5.950 127.184 121.223 0.017 0.000 2.346 20 L HA 0.596 4.929 4.340 -0.012 0.000 0.274 20 L C -2.135 174.753 176.870 0.030 0.000 1.007 20 L CA -2.663 52.189 54.840 0.021 0.000 0.818 20 L CB 2.259 44.327 42.059 0.015 0.000 1.284 20 L HN 0.301 nan 8.230 nan 0.000 0.424 21 P HA 0.100 nan 4.420 nan 0.000 0.276 21 P C 0.727 178.056 177.300 0.049 0.000 1.252 21 P CA -0.460 62.678 63.100 0.064 0.000 0.802 21 P CB 1.546 33.289 31.700 0.072 0.000 1.035 22 I N 1.270 121.881 120.570 0.067 0.000 2.423 22 I HA -0.235 3.928 4.170 -0.012 0.000 0.254 22 I C 1.476 177.593 176.117 -0.000 0.000 1.151 22 I CA 1.695 62.998 61.300 0.005 0.000 1.421 22 I CB -0.871 37.095 38.000 -0.056 0.000 1.079 22 I HN 0.274 nan 8.210 nan 0.000 0.431 23 D N -0.489 119.922 120.400 0.019 0.000 2.264 23 D HA -0.109 4.524 4.640 -0.012 0.000 0.208 23 D C 2.049 178.350 176.300 0.001 0.000 0.966 23 D CA 1.037 55.037 54.000 0.000 0.000 0.864 23 D CB -0.408 40.388 40.800 -0.007 0.000 0.933 23 D HN 0.365 nan 8.370 nan 0.000 0.499 24 V N 0.713 120.632 119.914 0.008 0.000 2.825 24 V HA -0.004 4.108 4.120 -0.012 0.000 0.246 24 V C 2.271 178.366 176.094 0.003 0.000 1.068 24 V CA 0.441 62.746 62.300 0.008 0.000 1.088 24 V CB -0.324 31.506 31.823 0.013 0.000 0.733 24 V HN 0.032 nan 8.190 nan 0.000 0.468 25 R N 0.859 121.359 120.500 -0.001 0.000 2.357 25 R HA -0.048 4.285 4.340 -0.012 0.000 0.202 25 R C 1.601 177.893 176.300 -0.013 0.000 1.047 25 R CA 1.302 57.397 56.100 -0.007 0.000 1.034 25 R CB -0.183 30.109 30.300 -0.014 0.000 0.875 25 R HN 0.627 nan 8.270 nan 0.000 0.473 26 V N -2.809 117.097 119.914 -0.014 0.000 3.578 26 V HA 0.216 4.328 4.120 -0.012 0.000 0.290 26 V C 0.284 176.373 176.094 -0.008 0.000 1.376 26 V CA -0.201 62.089 62.300 -0.016 0.000 1.083 26 V CB -0.145 31.664 31.823 -0.023 0.000 0.911 26 V HN -0.035 nan 8.190 nan 0.000 0.433 27 K N 1.399 121.797 120.400 -0.003 0.000 2.110 27 K HA 0.479 4.792 4.320 -0.012 0.000 0.263 27 K C 1.055 177.658 176.600 0.006 0.000 0.975 27 K CA 0.480 56.768 56.287 0.002 0.000 0.895 27 K CB 1.802 34.306 32.500 0.006 0.000 1.060 27 K HN 0.352 nan 8.250 nan 0.000 0.448 28 S N 2.256 117.960 115.700 0.007 0.000 2.483 28 S HA 0.080 4.543 4.470 -0.012 0.000 0.221 28 S C 0.554 175.166 174.600 0.019 0.000 1.030 28 S CA -0.158 58.048 58.200 0.010 0.000 0.925 28 S CB 0.243 63.446 63.200 0.005 0.000 0.795 28 S HN 0.489 nan 8.310 nan 0.000 0.511 29 R N 0.393 120.906 120.500 0.021 0.000 2.476 29 R HA 0.791 5.124 4.340 -0.012 0.000 0.305 29 R C -1.796 174.524 176.300 0.033 0.000 0.965 29 R CA -0.367 55.753 56.100 0.033 0.000 0.867 29 R CB 2.207 32.523 30.300 0.027 0.000 1.176 29 R HN 0.182 nan 8.270 nan 0.000 0.447 30 V N 2.087 122.026 119.914 0.042 0.000 3.062 30 V HA 0.176 4.289 4.120 -0.012 0.000 0.261 30 V C -1.796 174.315 176.094 0.027 0.000 1.772 30 V CA -0.934 61.384 62.300 0.031 0.000 0.967 30 V CB 2.308 34.143 31.823 0.020 0.000 1.331 30 V HN 0.729 nan 8.190 nan 0.000 0.459 31 K N 3.514 123.923 120.400 0.015 0.000 2.248 31 K HA 0.769 5.082 4.320 -0.012 0.000 0.281 31 K C -0.607 175.988 176.600 -0.009 0.000 1.054 31 K CA -0.194 56.090 56.287 -0.005 0.000 0.903 31 K CB 1.438 33.932 32.500 -0.011 0.000 1.077 31 K HN 1.006 nan 8.250 nan 0.000 0.474 32 V N 0.224 120.127 119.914 -0.018 0.000 3.113 32 V HA 0.691 4.804 4.120 -0.012 0.000 0.316 32 V C -0.552 175.527 176.094 -0.025 0.000 1.125 32 V CA -0.804 61.487 62.300 -0.014 0.000 1.026 32 V CB 1.665 33.484 31.823 -0.007 0.000 1.080 32 V HN 0.839 nan 8.190 nan 0.000 0.444 33 T N 0.715 115.258 114.554 -0.017 0.000 2.809 33 T HA 0.647 4.990 4.350 -0.012 0.000 0.284 33 T C -0.187 174.504 174.700 -0.015 0.000 0.992 33 T CA -0.599 61.488 62.100 -0.021 0.000 0.957 33 T CB 0.762 69.621 68.868 -0.016 0.000 0.942 33 T HN 0.796 nan 8.240 nan 0.000 0.439 34 L N 3.286 124.497 121.223 -0.020 0.000 2.483 34 L HA 0.117 4.450 4.340 -0.012 0.000 0.277 34 L C 1.755 178.621 176.870 -0.007 0.000 1.248 34 L CA -0.597 54.236 54.840 -0.012 0.000 0.825 34 L CB 0.146 42.196 42.059 -0.016 0.000 1.096 34 L HN 0.720 nan 8.230 nan 0.000 0.512 35 N N 1.014 119.713 118.700 -0.001 0.000 2.453 35 N HA -0.132 4.601 4.740 -0.012 0.000 0.183 35 N C 0.860 176.370 175.510 -0.001 0.000 1.041 35 N CA 1.090 54.141 53.050 0.001 0.000 0.900 35 N CB -0.240 38.249 38.487 0.004 0.000 0.961 35 N HN 0.653 nan 8.380 nan 0.000 0.443 36 D N -1.688 118.710 120.400 -0.003 0.000 2.325 36 D HA 0.202 4.835 4.640 -0.012 0.000 0.225 36 D C 1.240 177.535 176.300 -0.007 0.000 1.096 36 D CA 0.415 54.412 54.000 -0.004 0.000 0.844 36 D CB 0.038 40.836 40.800 -0.003 0.000 0.925 36 D HN 0.126 nan 8.370 nan 0.000 0.513 37 G N 0.158 108.953 108.800 -0.009 0.000 2.284 37 G HA2 -0.331 3.622 3.960 -0.012 0.000 0.230 37 G HA3 -0.331 3.622 3.960 -0.012 0.000 0.230 37 G C 0.427 175.315 174.900 -0.019 0.000 1.021 37 G CA -0.226 44.867 45.100 -0.012 0.000 0.619 37 G HN 0.427 nan 8.290 nan 0.000 0.510 38 R N 1.628 122.114 120.500 -0.024 0.000 2.590 38 R HA 0.427 4.759 4.340 -0.012 0.000 0.274 38 R C -0.180 176.092 176.300 -0.046 0.000 1.061 38 R CA -0.086 55.993 56.100 -0.035 0.000 1.081 38 R CB 0.389 30.666 30.300 -0.038 0.000 0.984 38 R HN 0.239 nan 8.270 nan 0.000 0.448 39 D N 0.414 120.779 120.400 -0.058 0.000 2.344 39 D HA 0.500 5.133 4.640 -0.012 0.000 0.244 39 D C -0.438 175.797 176.300 -0.108 0.000 1.134 39 D CA 0.317 54.273 54.000 -0.073 0.000 0.930 39 D CB 1.485 42.239 40.800 -0.078 0.000 1.175 39 D HN 0.577 nan 8.370 nan 0.000 0.437 40 A N -0.115 122.632 122.820 -0.122 0.000 2.608 40 A HA 0.685 4.998 4.320 -0.012 0.000 0.292 40 A C -0.602 176.888 177.584 -0.157 0.000 1.066 40 A CA -0.469 51.468 52.037 -0.166 0.000 0.676 40 A CB 1.676 20.614 19.000 -0.103 0.000 1.277 40 A HN 0.478 nan 8.150 nan 0.000 0.413 41 G N 0.309 108.985 108.800 -0.207 0.000 2.513 41 G HA2 0.584 4.537 3.960 -0.012 0.000 0.317 41 G HA3 0.584 4.537 3.960 -0.012 0.000 0.317 41 G C -0.804 174.151 174.900 0.091 0.000 1.277 41 G CA -0.602 44.470 45.100 -0.047 0.000 0.955 41 G HN 0.692 nan 8.290 nan 0.000 0.484 42 L N 1.815 123.087 121.223 0.082 0.000 2.290 42 L HA 0.374 4.707 4.340 -0.012 0.000 0.284 42 L C -0.261 176.668 176.870 0.098 0.000 1.078 42 L CA -0.610 54.277 54.840 0.077 0.000 0.815 42 L CB 1.471 43.554 42.059 0.041 0.000 1.162 42 L HN 0.278 nan 8.230 nan 0.000 0.435 43 L N 5.131 126.407 121.223 0.089 0.000 2.783 43 L HA 0.328 4.661 4.340 -0.012 0.000 0.265 43 L C -0.546 176.336 176.870 0.020 0.000 1.398 43 L CA 0.037 54.906 54.840 0.048 0.000 0.802 43 L CB 0.574 42.646 42.059 0.022 0.000 1.126 43 L HN 0.366 nan 8.230 nan 0.000 0.529 44 L N 1.232 122.467 121.223 0.021 0.000 2.399 44 L HA 0.613 4.946 4.340 -0.012 0.000 0.265 44 L C -1.875 174.998 176.870 0.004 0.000 1.089 44 L CA -2.139 52.708 54.840 0.012 0.000 0.802 44 L CB 0.040 42.108 42.059 0.015 0.000 1.180 44 L HN 0.116 nan 8.230 nan 0.000 0.454 45 P HA 0.219 nan 4.420 nan 0.000 0.271 45 P C -0.371 176.928 177.300 -0.001 0.000 1.218 45 P CA -0.613 62.485 63.100 -0.002 0.000 0.780 45 P CB 0.688 32.387 31.700 -0.002 0.000 0.901 46 R N 1.073 121.571 120.500 -0.003 0.000 2.863 46 R HA 0.369 4.701 4.340 -0.012 0.000 0.273 46 R C 1.664 177.961 176.300 -0.005 0.000 1.057 46 R CA 1.248 57.346 56.100 -0.004 0.000 1.191 46 R CB -1.078 29.219 30.300 -0.005 0.000 1.104 46 R HN 0.859 nan 8.270 nan 0.000 0.519 47 G N -0.492 108.303 108.800 -0.007 0.000 2.148 47 G HA2 -0.263 3.690 3.960 -0.012 0.000 0.254 47 G HA3 -0.263 3.690 3.960 -0.012 0.000 0.254 47 G C -0.322 174.572 174.900 -0.009 0.000 0.981 47 G CA 0.095 45.190 45.100 -0.009 0.000 0.670 47 G HN 0.295 nan 8.290 nan 0.000 0.528 48 L N 0.104 121.323 121.223 -0.007 0.000 2.295 48 L HA 0.686 5.019 4.340 -0.012 0.000 0.285 48 L C 0.085 176.948 176.870 -0.011 0.000 1.035 48 L CA -1.267 53.569 54.840 -0.007 0.000 0.806 48 L CB 1.596 43.654 42.059 -0.002 0.000 1.214 48 L HN 0.101 nan 8.230 nan 0.000 0.426 49 L N 5.308 126.522 121.223 -0.016 0.000 2.276 49 L HA 0.428 4.761 4.340 -0.012 0.000 0.286 49 L C -0.576 176.282 176.870 -0.020 0.000 1.024 49 L CA -0.229 54.597 54.840 -0.024 0.000 0.826 49 L CB 0.951 42.989 42.059 -0.034 0.000 1.211 49 L HN 0.406 nan 8.230 nan 0.000 0.422 50 L N 6.109 127.322 121.223 -0.017 0.000 2.315 50 L HA 0.405 4.738 4.340 -0.012 0.000 0.283 50 L C 0.399 177.258 176.870 -0.017 0.000 1.089 50 L CA -0.349 54.485 54.840 -0.010 0.000 0.833 50 L CB 0.084 42.141 42.059 -0.003 0.000 1.170 50 L HN 0.540 nan 8.230 nan 0.000 0.442 51 R N 2.118 122.609 120.500 -0.015 0.000 2.536 51 R HA 0.385 4.718 4.340 -0.012 0.000 0.279 51 R C 0.194 176.490 176.300 -0.008 0.000 1.001 51 R CA -0.719 55.370 56.100 -0.018 0.000 1.027 51 R CB 1.469 31.757 30.300 -0.019 0.000 1.096 51 R HN 0.701 nan 8.270 nan 0.000 0.502 52 G N -0.383 108.413 108.800 -0.007 0.000 2.305 52 G HA2 0.305 4.258 3.960 -0.012 0.000 0.243 52 G HA3 0.305 4.258 3.960 -0.012 0.000 0.243 52 G C 0.875 175.776 174.900 0.002 0.000 1.288 52 G CA 0.713 45.813 45.100 0.001 0.000 0.901 52 G HN 0.702 nan 8.290 nan 0.000 0.516 53 G N 2.270 111.073 108.800 0.006 0.000 2.339 53 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.209 53 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.209 53 G C 0.235 175.142 174.900 0.011 0.000 1.015 53 G CA 0.165 45.268 45.100 0.006 0.000 0.635 53 G HN 0.773 nan 8.290 nan 0.000 0.499 54 D N 0.591 120.998 120.400 0.012 0.000 2.400 54 D HA 0.440 5.073 4.640 -0.012 0.000 0.238 54 D C 0.339 176.658 176.300 0.032 0.000 1.157 54 D CA 0.389 54.400 54.000 0.018 0.000 0.889 54 D CB 1.733 42.542 40.800 0.015 0.000 1.199 54 D HN 0.273 nan 8.370 nan 0.000 0.436 55 V N 2.845 122.786 119.914 0.046 0.000 2.444 55 V HA 0.300 4.413 4.120 -0.012 0.000 0.294 55 V C 0.201 176.353 176.094 0.097 0.000 1.022 55 V CA -0.720 61.626 62.300 0.078 0.000 0.850 55 V CB 1.274 33.148 31.823 0.085 0.000 0.992 55 V HN 0.291 nan 8.190 nan 0.000 0.426 56 L N 3.376 124.654 121.223 0.091 0.000 2.360 56 L HA 0.741 5.074 4.340 -0.012 0.000 0.271 56 L C 0.245 177.158 176.870 0.071 0.000 1.057 56 L CA -0.104 54.778 54.840 0.070 0.000 0.803 56 L CB 1.872 43.954 42.059 0.038 0.000 1.207 56 L HN 0.657 nan 8.230 nan 0.000 0.445 57 S N 0.724 116.439 115.700 0.025 0.000 2.569 57 S HA 0.484 4.947 4.470 -0.012 0.000 0.280 57 S C -0.945 173.587 174.600 -0.113 0.000 1.111 57 S CA -0.938 57.199 58.200 -0.105 0.000 0.887 57 S CB 1.456 64.634 63.200 -0.037 0.000 1.095 57 S HN 0.735 nan 8.310 nan 0.000 0.476 58 N N 2.073 120.656 118.700 -0.195 0.000 2.467 58 N HA 0.162 4.894 4.740 -0.012 0.000 0.262 58 N C 0.767 176.228 175.510 -0.082 0.000 1.234 58 N CA -0.392 52.596 53.050 -0.103 0.000 0.952 58 N CB 0.136 38.559 38.487 -0.106 0.000 1.158 58 N HN 0.713 nan 8.380 nan 0.000 0.463 59 E N -0.020 120.160 120.200 -0.034 0.000 2.147 59 E HA -0.310 4.033 4.350 -0.012 0.000 0.199 59 E C 1.252 177.835 176.600 -0.029 0.000 1.005 59 E CA 1.963 58.348 56.400 -0.025 0.000 0.810 59 E CB -0.089 29.600 29.700 -0.018 0.000 0.736 59 E HN 0.746 nan 8.360 nan 0.000 0.460 60 E N -1.160 119.014 120.200 -0.043 0.000 2.008 60 E HA -0.030 4.313 4.350 -0.012 0.000 0.191 60 E C 1.055 177.634 176.600 -0.036 0.000 0.986 60 E CA 1.180 57.559 56.400 -0.034 0.000 0.807 60 E CB -0.419 29.260 29.700 -0.035 0.000 0.766 60 E HN 0.273 nan 8.360 nan 0.000 0.450 61 G N 0.762 109.495 108.800 -0.111 0.000 2.325 61 G HA2 -0.133 3.820 3.960 -0.012 0.000 0.214 61 G HA3 -0.133 3.820 3.960 -0.012 0.000 0.214 61 G C 0.402 175.191 174.900 -0.185 0.000 1.087 61 G CA 0.310 45.338 45.100 -0.121 0.000 0.811 61 G HN 0.467 nan 8.290 nan 0.000 0.486 62 T N -3.310 111.041 114.554 -0.339 0.000 3.043 62 T HA 0.531 4.874 4.350 -0.012 0.000 0.272 62 T C 0.151 174.656 174.700 -0.325 0.000 0.990 62 T CA 0.556 62.532 62.100 -0.206 0.000 0.897 62 T CB 1.209 70.027 68.868 -0.084 0.000 1.111 62 T HN 0.308 nan 8.240 nan 0.000 0.529 63 E N 0.575 120.382 120.200 -0.654 0.000 2.265 63 E HA 0.572 4.914 4.350 -0.012 0.000 0.262 63 E C -1.973 174.218 176.600 -0.682 0.000 0.889 63 E CA -0.760 55.374 56.400 -0.444 0.000 0.789 63 E CB 0.978 30.538 29.700 -0.234 0.000 1.221 63 E HN 0.329 nan 8.360 nan 0.000 0.414 64 F N 3.732 123.685 119.950 0.005 0.000 2.434 64 F HA 0.411 4.931 4.527 -0.012 0.000 0.355 64 F C -0.527 175.275 175.800 0.003 0.000 1.115 64 F CA -1.052 56.950 58.000 0.005 0.000 1.010 64 F CB 1.440 40.442 39.000 0.004 0.000 1.234 64 F HN 0.117 nan 8.300 nan 0.000 0.439 65 V N 3.348 123.333 119.914 0.118 0.000 2.383 65 V HA 0.251 4.364 4.120 -0.012 0.000 0.275 65 V C -0.001 176.136 176.094 0.071 0.000 1.036 65 V CA -0.769 61.574 62.300 0.071 0.000 0.889 65 V CB 1.363 33.203 31.823 0.028 0.000 0.985 65 V HN 0.739 nan 8.190 nan 0.000 0.459 66 Q N 4.015 123.850 119.800 0.059 0.000 2.295 66 Q HA 0.415 4.748 4.340 -0.012 0.000 0.259 66 Q C -0.961 175.057 176.000 0.029 0.000 0.976 66 Q CA -0.383 55.446 55.803 0.043 0.000 0.923 66 Q CB 1.476 30.235 28.738 0.035 0.000 1.185 66 Q HN 0.619 nan 8.270 nan 0.000 0.410 67 V N 5.799 125.728 119.914 0.025 0.000 2.546 67 V HA 0.323 4.436 4.120 -0.012 0.000 0.284 67 V C 0.037 176.139 176.094 0.014 0.000 1.050 67 V CA -0.422 61.889 62.300 0.018 0.000 0.981 67 V CB 1.231 33.063 31.823 0.015 0.000 0.990 67 V HN 0.699 nan 8.190 nan 0.000 0.474 68 I N 3.388 123.966 120.570 0.012 0.000 2.498 68 I HA 0.507 4.670 4.170 -0.012 0.000 0.290 68 I C 0.364 176.489 176.117 0.013 0.000 1.032 68 I CA -0.759 60.548 61.300 0.011 0.000 1.073 68 I CB 1.679 39.686 38.000 0.011 0.000 1.251 68 I HN 0.670 nan 8.210 nan 0.000 0.426 69 A N 4.948 127.776 122.820 0.014 0.000 2.451 69 A HA 0.642 4.955 4.320 -0.012 0.000 0.266 69 A C 0.639 178.241 177.584 0.029 0.000 1.119 69 A CA -0.164 51.886 52.037 0.022 0.000 0.786 69 A CB 0.079 19.093 19.000 0.023 0.000 1.061 69 A HN 0.896 nan 8.150 nan 0.000 0.503 70 A N 2.968 125.809 122.820 0.036 0.000 2.346 70 A HA 0.442 4.754 4.320 -0.012 0.000 0.252 70 A C -0.029 177.577 177.584 0.038 0.000 1.089 70 A CA -0.405 51.652 52.037 0.033 0.000 0.797 70 A CB 0.084 19.105 19.000 0.035 0.000 1.047 70 A HN 0.774 nan 8.150 nan 0.000 0.494 71 D N 1.359 121.770 120.400 0.018 0.000 2.343 71 D HA 0.364 4.997 4.640 -0.012 0.000 0.255 71 D C -0.072 176.229 176.300 0.002 0.000 1.187 71 D CA 0.625 54.623 54.000 -0.004 0.000 0.875 71 D CB 0.751 41.536 40.800 -0.024 0.000 1.136 71 D HN 0.517 nan 8.370 nan 0.000 0.469 72 E N 1.084 121.277 120.200 -0.011 0.000 2.299 72 E HA 0.266 4.608 4.350 -0.012 0.000 0.265 72 E C -0.733 175.805 176.600 -0.104 0.000 0.911 72 E CA -0.987 55.416 56.400 0.005 0.000 0.789 72 E CB 1.270 31.023 29.700 0.088 0.000 1.246 72 E HN 0.142 nan 8.360 nan 0.000 0.427 73 E N 1.213 121.396 120.200 -0.028 0.000 2.238 73 E HA 0.146 4.489 4.350 -0.012 0.000 0.264 73 E C -0.224 176.260 176.600 -0.193 0.000 1.136 73 E CA -0.093 56.264 56.400 -0.073 0.000 0.929 73 E CB 0.054 29.904 29.700 0.250 0.000 1.010 73 E HN 0.309 nan 8.360 nan 0.000 0.440 74 V N -0.458 119.145 119.914 -0.517 0.000 3.155 74 V HA 0.758 4.871 4.120 -0.012 0.000 0.313 74 V C -0.187 175.618 176.094 -0.482 0.000 1.162 74 V CA -1.050 60.960 62.300 -0.484 0.000 1.048 74 V CB 2.492 33.971 31.823 -0.574 0.000 1.092 74 V HN 0.405 nan 8.190 nan 0.000 0.447 75 S N 0.539 115.908 115.700 -0.552 0.000 2.472 75 S HA 0.808 5.270 4.470 -0.012 0.000 0.303 75 S C -0.492 173.804 174.600 -0.507 0.000 1.099 75 S CA -0.528 57.370 58.200 -0.503 0.000 1.077 75 S CB 1.534 64.240 63.200 -0.824 0.000 1.031 75 S HN 0.803 nan 8.310 nan 0.000 0.487 76 V N 2.723 122.462 119.914 -0.292 0.000 2.667 76 V HA 0.651 4.764 4.120 -0.012 0.000 0.308 76 V C -0.632 175.397 176.094 -0.109 0.000 1.048 76 V CA -0.655 61.528 62.300 -0.197 0.000 0.928 76 V CB 1.841 33.571 31.823 -0.155 0.000 1.004 76 V HN 0.682 nan 8.190 nan 0.000 0.444 77 V N 4.638 124.518 119.914 -0.057 0.000 2.509 77 V HA 0.528 4.641 4.120 -0.012 0.000 0.289 77 V C -0.339 175.745 176.094 -0.017 0.000 1.026 77 V CA -0.683 61.609 62.300 -0.014 0.000 0.872 77 V CB 1.382 33.227 31.823 0.036 0.000 1.017 77 V HN 0.890 nan 8.190 nan 0.000 0.436 78 R N 2.460 122.947 120.500 -0.021 0.000 2.803 78 R HA 0.907 5.240 4.340 -0.012 0.000 0.276 78 R C -1.192 175.098 176.300 -0.017 0.000 0.978 78 R CA -0.638 55.451 56.100 -0.018 0.000 0.939 78 R CB 2.305 32.594 30.300 -0.019 0.000 1.179 78 R HN 0.630 nan 8.270 nan 0.000 0.472 79 C N 1.853 121.144 119.300 -0.014 0.000 3.252 79 C HA 0.048 4.501 4.460 -0.012 0.000 0.447 79 C C 0.433 175.422 174.990 -0.002 0.000 0.926 79 C CA -0.645 58.366 59.018 -0.011 0.000 1.211 79 C CB 0.743 28.469 27.740 -0.024 0.000 1.616 79 C HN 1.025 nan 8.230 nan 0.000 0.626 80 D N 1.517 121.920 120.400 0.005 0.000 2.220 80 D HA -0.116 4.517 4.640 -0.012 0.000 0.198 80 D C 0.542 176.855 176.300 0.021 0.000 1.001 80 D CA 1.899 55.907 54.000 0.012 0.000 0.875 80 D CB 0.073 40.882 40.800 0.014 0.000 0.921 80 D HN 0.768 nan 8.370 nan 0.000 0.454 81 D N -0.146 120.270 120.400 0.026 0.000 2.352 81 D HA 0.041 4.674 4.640 -0.012 0.000 0.245 81 D C -1.397 174.929 176.300 0.043 0.000 1.224 81 D CA -1.818 52.213 54.000 0.052 0.000 0.879 81 D CB 1.133 41.978 40.800 0.075 0.000 1.057 81 D HN 0.000 nan 8.370 nan 0.000 0.491 82 P HA -0.061 nan 4.420 nan 0.000 0.222 82 P C 0.969 178.306 177.300 0.062 0.000 1.153 82 P CA 0.081 63.209 63.100 0.045 0.000 0.798 82 P CB 0.056 31.788 31.700 0.054 0.000 0.796 86 A N 1.008 123.741 122.820 -0.145 0.000 1.917 86 A HA -0.236 4.077 4.320 -0.012 0.000 0.219 86 A C 2.033 179.559 177.584 -0.097 0.000 1.182 86 A CA 2.287 54.273 52.037 -0.085 0.000 0.633 86 A CB -0.360 18.614 19.000 -0.042 0.000 0.819 86 A HN 0.399 nan 8.150 nan 0.000 0.448 87 K N -0.687 119.563 120.400 -0.250 0.000 2.155 87 K HA 0.040 4.353 4.320 -0.012 0.000 0.203 87 K C 2.301 178.884 176.600 -0.029 0.000 1.052 87 K CA 0.892 57.105 56.287 -0.123 0.000 0.948 87 K CB -0.253 32.124 32.500 -0.205 0.000 0.728 87 K HN 0.459 nan 8.250 nan 0.000 0.448 88 A N 0.970 123.667 122.820 -0.205 0.000 1.898 88 A HA -0.160 4.153 4.320 -0.012 0.000 0.216 88 A C 2.370 179.931 177.584 -0.039 0.000 1.181 88 A CA 1.268 53.228 52.037 -0.129 0.000 0.620 88 A CB -0.890 18.000 19.000 -0.183 0.000 0.819 88 A HN 0.377 nan 8.150 nan 0.000 0.442 89 C N -2.221 117.066 119.300 -0.022 0.000 2.429 89 C HA -0.097 4.356 4.460 -0.012 0.000 0.277 89 C C 2.494 177.499 174.990 0.024 0.000 1.262 89 C CA 1.065 60.088 59.018 0.007 0.000 1.733 89 C CB -1.529 26.226 27.740 0.026 0.000 2.010 89 C HN 0.727 nan 8.230 nan 0.000 0.483 90 Y N 2.151 122.426 120.300 -0.041 0.000 2.181 90 Y HA -0.075 4.469 4.550 -0.009 0.000 0.288 90 Y C 2.434 178.313 175.900 -0.035 0.000 1.146 90 Y CA 1.448 59.531 58.100 -0.029 0.000 1.164 90 Y CB -0.635 37.817 38.460 -0.013 0.000 0.982 90 Y HN 0.227 nan 8.280 nan 0.000 0.515 91 A N 0.227 123.010 122.820 -0.062 0.000 1.873 91 A HA -0.119 4.194 4.320 -0.012 0.000 0.215 91 A C 2.298 179.760 177.584 -0.203 0.000 1.186 91 A CA 1.734 53.694 52.037 -0.129 0.000 0.616 91 A CB -1.092 17.940 19.000 0.054 0.000 0.823 91 A HN 0.527 nan 8.150 nan 0.000 0.442 92 L N -0.718 120.406 121.223 -0.165 0.000 2.093 92 L HA -0.104 4.229 4.340 -0.012 0.000 0.208 92 L C 2.828 179.575 176.870 -0.205 0.000 1.085 92 L CA 1.038 55.760 54.840 -0.197 0.000 0.755 92 L CB -0.864 41.081 42.059 -0.189 0.000 0.904 92 L HN 0.496 nan 8.230 nan 0.000 0.435 93 G N -0.213 108.462 108.800 -0.209 0.000 2.418 93 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.217 93 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.217 93 G C 1.336 175.997 174.900 -0.398 0.000 1.158 93 G CA 1.025 45.991 45.100 -0.223 0.000 0.771 93 G HN 0.401 nan 8.290 nan 0.000 0.545 94 N N -0.402 117.998 118.700 -0.499 0.000 2.364 94 N HA -0.018 4.715 4.740 -0.012 0.000 0.183 94 N C 2.083 177.282 175.510 -0.518 0.000 1.022 94 N CA 0.346 53.072 53.050 -0.540 0.000 0.883 94 N CB -0.008 38.153 38.487 -0.543 0.000 0.965 94 N HN 0.178 nan 8.380 nan 0.000 0.438 95 R N -0.499 119.765 120.500 -0.393 0.000 2.393 95 R HA 0.124 4.457 4.340 -0.012 0.000 0.244 95 R C -0.440 175.757 176.300 -0.172 0.000 0.920 95 R CA -0.036 55.909 56.100 -0.259 0.000 1.076 95 R CB 0.237 30.443 30.300 -0.157 0.000 1.119 95 R HN 0.298 nan 8.270 nan 0.000 0.524 96 H N -1.587 117.439 119.070 -0.074 0.000 2.839 96 H HA -0.131 4.416 4.556 -0.014 0.000 0.298 96 H C -0.652 174.662 175.328 -0.022 0.000 1.224 96 H CA 0.589 56.612 56.048 -0.043 0.000 1.144 96 H CB -2.207 27.537 29.762 -0.029 0.000 1.372 96 H HN -0.042 nan 8.280 nan 0.000 0.408 97 V N 1.790 121.714 119.914 0.017 0.000 2.455 97 V HA 0.144 4.257 4.120 -0.012 0.000 0.273 97 V C -1.435 174.718 176.094 0.097 0.000 1.045 97 V CA -1.114 61.204 62.300 0.031 0.000 0.976 97 V CB 1.210 32.968 31.823 -0.108 0.000 0.993 97 V HN 0.053 nan 8.190 nan 0.000 0.475 98 P HA 0.212 nan 4.420 nan 0.000 0.263 98 P C -0.855 176.644 177.300 0.331 0.000 1.195 98 P CA 0.038 63.255 63.100 0.194 0.000 0.762 98 P CB 0.462 32.288 31.700 0.211 0.000 0.799 99 L N 2.898 124.252 121.223 0.219 0.000 2.401 99 L HA 0.434 4.767 4.340 -0.012 0.000 0.266 99 L C -0.693 176.303 176.870 0.211 0.000 0.991 99 L CA -0.610 54.403 54.840 0.288 0.000 0.818 99 L CB 2.314 44.474 42.059 0.167 0.000 1.321 99 L HN 0.238 nan 8.230 nan 0.000 0.413 100 Q N 3.759 123.756 119.800 0.328 0.000 2.290 100 Q HA 0.662 4.995 4.340 -0.012 0.000 0.259 100 Q C -1.281 174.804 176.000 0.142 0.000 0.941 100 Q CA -0.368 55.555 55.803 0.199 0.000 0.912 100 Q CB 1.234 30.152 28.738 0.301 0.000 1.244 100 Q HN 0.717 nan 8.270 nan 0.000 0.441 104 G N 1.017 109.824 108.800 0.010 0.000 2.245 104 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.264 104 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.264 104 G C 0.158 175.059 174.900 0.002 0.000 0.985 104 G CA 0.772 45.876 45.100 0.005 0.000 0.625 104 G HN 0.829 nan 8.290 nan 0.000 0.536 105 E N -0.721 119.484 120.200 0.008 0.000 2.367 105 E HA 0.754 5.097 4.350 -0.012 0.000 0.273 105 E C -0.958 175.658 176.600 0.026 0.000 0.903 105 E CA -0.929 55.476 56.400 0.008 0.000 0.764 105 E CB 1.525 31.226 29.700 0.003 0.000 1.252 105 E HN 0.236 nan 8.360 nan 0.000 0.446 106 L N 2.744 123.985 121.223 0.030 0.000 2.445 106 L HA 0.652 4.985 4.340 -0.012 0.000 0.262 106 L C -0.686 176.216 176.870 0.052 0.000 0.974 106 L CA -0.765 54.118 54.840 0.073 0.000 0.822 106 L CB 2.300 44.416 42.059 0.094 0.000 1.339 106 L HN 0.489 nan 8.230 nan 0.000 0.409 107 R N 1.823 122.383 120.500 0.099 0.000 2.771 107 R HA 0.781 5.114 4.340 -0.012 0.000 0.274 107 R C -1.847 174.473 176.300 0.034 0.000 0.987 107 R CA -0.970 55.090 56.100 -0.067 0.000 0.908 107 R CB 2.664 32.900 30.300 -0.106 0.000 1.213 107 R HN 0.561 nan 8.270 nan 0.000 0.468 108 Y N -2.688 117.438 120.300 -0.291 0.000 2.641 108 Y HA 0.323 4.862 4.550 -0.019 0.000 0.333 108 Y C -0.713 174.947 175.900 -0.401 0.000 1.174 108 Y CA -1.545 56.373 58.100 -0.303 0.000 1.057 108 Y CB 0.385 38.856 38.460 0.017 0.000 1.322 108 Y HN 0.654 nan 8.280 nan 0.000 0.457 109 H N 1.979 120.929 119.070 -0.201 0.000 3.167 109 H HA 0.035 4.582 4.556 -0.014 0.000 0.306 109 H C -0.124 175.251 175.328 0.079 0.000 0.965 109 H CA 0.887 56.892 56.048 -0.071 0.000 1.408 109 H CB 0.119 29.960 29.762 0.133 0.000 1.406 109 H HN 0.828 nan 8.280 nan 0.000 0.576 110 H N 4.003 122.783 119.070 -0.485 0.000 3.140 110 H HA 0.091 4.648 4.556 0.001 0.000 0.316 110 H C -0.448 174.716 175.328 -0.274 0.000 0.986 110 H CA 1.392 57.247 56.048 -0.322 0.000 1.397 110 H CB 0.213 29.894 29.762 -0.135 0.000 1.377 110 H HN 0.728 nan 8.280 nan 0.000 0.585 111 D N 3.954 124.050 120.400 -0.506 0.000 2.333 111 D HA 0.020 4.653 4.640 -0.012 0.000 0.225 111 D C 0.506 176.649 176.300 -0.262 0.000 1.345 111 D CA -0.456 53.361 54.000 -0.305 0.000 0.971 111 D CB 0.200 40.991 40.800 -0.015 0.000 1.451 111 D HN 0.724 nan 8.370 nan 0.000 0.561 112 H N 1.989 120.854 119.070 -0.343 0.000 2.321 112 H HA -0.131 4.420 4.556 -0.008 0.000 0.295 112 H C 1.865 177.154 175.328 -0.065 0.000 1.102 112 H CA 2.016 57.959 56.048 -0.176 0.000 1.266 112 H CB 0.411 30.091 29.762 -0.137 0.000 1.363 112 H HN 0.265 nan 8.280 nan 0.000 0.492 113 V N 1.243 121.202 119.914 0.076 0.000 2.332 113 V HA -0.266 3.846 4.120 -0.012 0.000 0.248 113 V C 2.935 179.051 176.094 0.037 0.000 1.055 113 V CA 1.614 63.943 62.300 0.047 0.000 1.038 113 V CB -0.720 31.117 31.823 0.022 0.000 0.651 113 V HN 0.272 nan 8.190 nan 0.000 0.450 114 L N -0.367 120.873 121.223 0.028 0.000 2.056 114 L HA -0.157 4.176 4.340 -0.012 0.000 0.207 114 L C 2.479 179.405 176.870 0.094 0.000 1.078 114 L CA 1.533 56.386 54.840 0.021 0.000 0.749 114 L CB -0.807 41.235 42.059 -0.029 0.000 0.901 114 L HN 0.365 nan 8.230 nan 0.000 0.433 115 D N 0.092 120.561 120.400 0.115 0.000 2.087 115 D HA -0.133 4.500 4.640 -0.012 0.000 0.192 115 D C 0.756 177.111 176.300 0.091 0.000 0.993 115 D CA 1.073 55.137 54.000 0.107 0.000 0.828 115 D CB -0.281 40.519 40.800 -0.001 0.000 0.968 115 D HN 0.321 nan 8.370 nan 0.000 0.448 119 R N 0.888 121.458 120.500 0.116 0.000 2.404 119 R HA 0.090 4.423 4.340 -0.012 0.000 0.236 119 R C 1.034 177.387 176.300 0.089 0.000 1.044 119 R CA 0.523 56.680 56.100 0.095 0.000 1.133 119 R CB 0.103 30.449 30.300 0.077 0.000 1.142 119 R HN 0.447 nan 8.270 nan 0.000 0.512 120 Q N -2.018 117.846 119.800 0.106 0.000 2.210 120 Q HA 0.087 4.420 4.340 -0.012 0.000 0.252 120 Q C 0.491 176.544 176.000 0.087 0.000 0.811 120 Q CA -0.091 55.751 55.803 0.066 0.000 0.953 120 Q CB 0.442 29.194 28.738 0.022 0.000 1.136 120 Q HN 0.187 nan 8.270 nan 0.000 0.491 121 F N 0.660 120.615 119.950 0.009 0.000 2.780 121 F HA 0.210 4.728 4.527 -0.015 0.000 0.299 121 F C 1.465 177.270 175.800 0.008 0.000 1.146 121 F CA 1.280 59.281 58.000 0.003 0.000 1.428 121 F CB 0.357 39.353 39.000 -0.007 0.000 1.115 121 F HN 0.189 nan 8.300 nan 0.000 0.583 122 G N 0.574 109.515 108.800 0.235 0.000 2.195 122 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.246 122 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.246 122 G C 0.460 175.419 174.900 0.098 0.000 0.984 122 G CA 0.143 45.330 45.100 0.145 0.000 0.633 122 G HN 0.268 nan 8.290 nan 0.000 0.525 123 L N 1.697 122.975 121.223 0.092 0.000 2.506 123 L HA 0.310 4.643 4.340 -0.012 0.000 0.281 123 L C 0.903 177.794 176.870 0.034 0.000 1.228 123 L CA 0.562 55.415 54.840 0.022 0.000 0.850 123 L CB 0.351 42.403 42.059 -0.012 0.000 1.110 123 L HN 0.148 nan 8.230 nan 0.000 0.496 124 T N 2.511 117.074 114.554 0.015 0.000 2.743 124 T HA 0.422 4.764 4.350 -0.012 0.000 0.293 124 T C -0.184 174.524 174.700 0.014 0.000 0.945 124 T CA -0.410 61.701 62.100 0.017 0.000 1.030 124 T CB 1.027 69.900 68.868 0.008 0.000 0.912 124 T HN 0.243 nan 8.240 nan 0.000 0.483 125 V N 4.614 124.541 119.914 0.022 0.000 2.443 125 V HA 0.529 4.642 4.120 -0.012 0.000 0.293 125 V C 0.545 176.643 176.094 0.007 0.000 1.021 125 V CA -0.893 61.416 62.300 0.015 0.000 0.848 125 V CB 1.567 33.416 31.823 0.043 0.000 0.998 125 V HN 1.099 nan 8.190 nan 0.000 0.424 126 T N 1.538 116.082 114.554 -0.016 0.000 2.870 126 T HA 0.853 5.196 4.350 -0.012 0.000 0.277 126 T C -0.881 173.824 174.700 0.008 0.000 1.000 126 T CA -0.698 61.401 62.100 -0.001 0.000 0.982 126 T CB 2.265 71.120 68.868 -0.022 0.000 1.249 126 T HN 0.450 nan 8.240 nan 0.000 0.589 127 F N -0.757 119.100 119.950 -0.156 0.000 2.588 127 F HA 0.741 5.263 4.527 -0.009 0.000 0.310 127 F C -0.418 175.263 175.800 -0.198 0.000 1.082 127 F CA -0.090 57.770 58.000 -0.233 0.000 0.929 127 F CB 1.816 40.615 39.000 -0.335 0.000 1.254 127 F HN 1.132 nan 8.300 nan 0.000 0.455 128 G N 3.745 111.668 108.800 -1.462 0.000 2.556 128 G HA2 0.273 4.226 3.960 -0.012 0.000 0.294 128 G HA3 0.273 4.226 3.960 -0.012 0.000 0.294 128 G C -2.262 172.074 174.900 -0.940 0.000 1.516 128 G CA -0.975 43.538 45.100 -0.978 0.000 0.824 128 G HN 0.538 nan 8.290 nan 0.000 0.535 129 Q N 0.967 120.446 119.800 -0.536 0.000 2.324 129 Q HA 0.409 4.742 4.340 -0.012 0.000 0.257 129 Q C -0.255 175.616 176.000 -0.215 0.000 1.080 129 Q CA 0.353 55.968 55.803 -0.313 0.000 0.907 129 Q CB 1.165 29.821 28.738 -0.137 0.000 1.274 129 Q HN 0.423 nan 8.270 nan 0.000 0.434 130 L N 4.011 125.114 121.223 -0.200 0.000 2.359 130 L HA 0.557 4.890 4.340 -0.012 0.000 0.256 130 L C -2.381 174.470 176.870 -0.032 0.000 1.026 130 L CA -2.441 52.330 54.840 -0.116 0.000 0.828 130 L CB 2.739 44.713 42.059 -0.140 0.000 1.406 130 L HN 0.332 nan 8.230 nan 0.000 0.413 131 P HA 0.081 nan 4.420 nan 0.000 0.271 131 P C -1.255 176.146 177.300 0.168 0.000 1.216 131 P CA 0.043 63.184 63.100 0.069 0.000 0.776 131 P CB 0.682 32.407 31.700 0.041 0.000 0.881 132 F N 3.033 122.975 119.950 -0.014 0.000 2.496 132 F HA 0.317 4.838 4.527 -0.010 0.000 0.341 132 F C -0.387 175.418 175.800 0.009 0.000 1.134 132 F CA -1.103 56.897 58.000 -0.001 0.000 0.968 132 F CB 1.320 40.329 39.000 0.014 0.000 1.205 132 F HN 0.148 nan 8.300 nan 0.000 0.436 133 E N 8.210 128.342 120.200 -0.112 0.000 2.489 133 E HA 0.268 4.611 4.350 -0.012 0.000 0.232 133 E C -2.719 173.687 176.600 -0.324 0.000 0.990 133 E CA -1.783 54.476 56.400 -0.235 0.000 0.768 133 E CB 1.403 31.057 29.700 -0.077 0.000 1.270 133 E HN 0.347 nan 8.360 nan 0.000 0.423 134 P HA 0.096 nan 4.420 nan 0.000 0.274 134 P C -0.014 177.183 177.300 -0.173 0.000 1.237 134 P CA -0.435 62.430 63.100 -0.391 0.000 0.793 134 P CB 1.262 32.633 31.700 -0.549 0.000 0.977 135 E N 0.362 120.518 120.200 -0.073 0.000 2.413 135 E HA 0.190 4.533 4.350 -0.012 0.000 0.263 135 E C 0.477 177.049 176.600 -0.047 0.000 1.015 135 E CA 0.052 56.429 56.400 -0.039 0.000 0.916 135 E CB 0.122 29.820 29.700 -0.004 0.000 0.947 135 E HN 0.496 nan 8.360 nan 0.000 0.440 136 A N 1.564 124.361 122.820 -0.039 0.000 2.586 136 A HA 0.324 4.637 4.320 -0.012 0.000 0.231 136 A C 1.276 178.847 177.584 -0.022 0.000 1.055 136 A CA 1.030 53.046 52.037 -0.035 0.000 0.756 136 A CB -0.153 18.833 19.000 -0.024 0.000 0.988 136 A HN 0.804 nan 8.150 nan 0.000 0.509 137 G N -0.663 108.123 108.800 -0.024 0.000 2.485 137 G HA2 0.496 4.449 3.960 -0.012 0.000 0.181 137 G HA3 0.496 4.449 3.960 -0.012 0.000 0.181 137 G C 0.196 175.085 174.900 -0.018 0.000 0.999 137 G CA 0.783 45.875 45.100 -0.014 0.000 0.721 137 G HN 2.703 nan 8.290 nan 0.000 0.486 138 A N 0.000 122.802 122.820 -0.029 0.000 2.254 138 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 138 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 138 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486