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 2eal_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS F 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.025 176.000 0.041 0.000 1.003 7 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 7 Q CB 0.000 28.568 28.738 -0.284 0.000 1.108 8 A N 3.958 126.764 122.820 -0.023 0.000 2.407 8 A HA 0.598 4.917 4.320 -0.001 0.000 0.248 8 A C -2.214 175.357 177.584 -0.023 0.000 1.082 8 A CA -0.717 51.307 52.037 -0.022 0.000 0.785 8 A CB -0.129 18.841 19.000 -0.051 0.000 1.020 8 A HN 0.520 nan 8.150 nan 0.000 0.489 9 P HA 0.197 nan 4.420 nan 0.000 0.274 9 P C -1.247 176.012 177.300 -0.069 0.000 1.237 9 P CA 0.020 63.125 63.100 0.008 0.000 0.793 9 P CB 0.297 31.974 31.700 -0.038 0.000 0.977 10 Y N 0.629 121.032 120.300 0.171 0.000 2.365 10 Y HA 0.287 4.836 4.550 -0.001 0.000 0.340 10 Y C 0.720 176.611 175.900 -0.015 0.000 1.016 10 Y CA -0.028 58.107 58.100 0.058 0.000 1.196 10 Y CB 0.278 38.716 38.460 -0.037 0.000 1.167 10 Y HN 0.058 nan 8.280 nan 0.000 0.509 11 L N 2.625 123.917 121.223 0.115 0.000 2.296 11 L HA 0.319 4.659 4.340 -0.001 0.000 0.286 11 L C 0.575 177.446 176.870 0.003 0.000 1.023 11 L CA -0.842 54.034 54.840 0.060 0.000 0.812 11 L CB 1.448 43.530 42.059 0.038 0.000 1.223 11 L HN 0.722 nan 8.230 nan 0.000 0.421 12 S N 1.670 117.356 115.700 -0.024 0.000 3.491 12 S HA -0.108 4.362 4.470 -0.001 0.000 0.371 12 S C -1.979 172.561 174.600 -0.100 0.000 0.980 12 S CA -0.149 58.014 58.200 -0.062 0.000 1.204 12 S CB -1.567 61.614 63.200 -0.032 0.000 0.915 12 S HN 0.542 nan 8.310 nan 0.000 0.482 13 P HA 0.500 nan 4.420 nan 0.000 0.275 13 P C 0.013 177.225 177.300 -0.146 0.000 1.228 13 P CA -0.346 62.590 63.100 -0.273 0.000 0.786 13 P CB 0.690 31.838 31.700 -0.920 0.000 0.927 14 A N 2.581 125.385 122.820 -0.026 0.000 2.445 14 A HA 0.336 4.655 4.320 -0.001 0.000 0.242 14 A C 0.215 177.833 177.584 0.057 0.000 1.075 14 A CA -0.345 51.700 52.037 0.013 0.000 0.777 14 A CB 0.000 19.024 19.000 0.039 0.000 1.013 14 A HN 0.510 nan 8.150 nan 0.000 0.493 15 V N 3.226 123.161 119.914 0.036 0.000 2.483 15 V HA 0.692 4.812 4.120 -0.001 0.000 0.295 15 V C -2.215 173.912 176.094 0.055 0.000 1.035 15 V CA -1.810 60.530 62.300 0.067 0.000 0.896 15 V CB 1.157 33.006 31.823 0.043 0.000 0.986 15 V HN 0.899 nan 8.190 nan 0.000 0.447 16 P HA 0.357 nan 4.420 nan 0.000 0.275 16 P C -1.295 176.094 177.300 0.149 0.000 1.227 16 P CA -0.013 63.142 63.100 0.092 0.000 0.781 16 P CB 0.743 32.481 31.700 0.062 0.000 0.906 17 F N 0.893 120.833 119.950 -0.018 0.000 2.546 17 F HA 0.585 5.111 4.527 -0.001 0.000 0.320 17 F C -0.602 175.175 175.800 -0.038 0.000 1.076 17 F CA -0.660 57.316 58.000 -0.041 0.000 0.928 17 F CB 2.254 41.210 39.000 -0.073 0.000 1.189 17 F HN 0.306 nan 8.300 nan 0.000 0.465 18 S N 2.539 117.600 115.700 -1.064 0.000 2.619 18 S HA 0.813 5.283 4.470 -0.001 0.000 0.280 18 S C -0.808 173.025 174.600 -1.278 0.000 1.150 18 S CA -0.181 57.525 58.200 -0.824 0.000 0.978 18 S CB 1.072 64.178 63.200 -0.157 0.000 1.041 18 S HN 1.220 nan 8.310 nan 0.000 0.485 19 G N 2.054 110.288 108.800 -0.943 0.000 2.667 19 G HA2 0.543 4.502 3.960 -0.001 0.000 0.298 19 G HA3 0.543 4.502 3.960 -0.001 0.000 0.298 19 G C -0.846 174.032 174.900 -0.037 0.000 1.377 19 G CA -0.475 44.276 45.100 -0.581 0.000 0.964 19 G HN 0.608 nan 8.290 nan 0.000 0.493 20 T N 1.448 116.118 114.554 0.193 0.000 2.916 20 T HA 0.238 4.587 4.350 -0.001 0.000 0.303 20 T C 0.625 175.447 174.700 0.203 0.000 1.025 20 T CA 0.434 62.636 62.100 0.170 0.000 1.142 20 T CB 0.516 69.490 68.868 0.176 0.000 0.947 20 T HN 0.272 nan 8.240 nan 0.000 0.544 21 I N 3.854 124.485 120.570 0.101 0.000 2.287 21 I HA 0.135 4.305 4.170 -0.001 0.000 0.290 21 I C 0.760 176.827 176.117 -0.082 0.000 1.069 21 I CA -0.462 60.827 61.300 -0.017 0.000 1.237 21 I CB 0.450 38.564 38.000 0.190 0.000 1.418 21 I HN 0.516 nan 8.210 nan 0.000 0.481 22 Q N 4.827 124.503 119.800 -0.207 0.000 2.274 22 Q HA 0.195 4.534 4.340 -0.001 0.000 0.280 22 Q C 1.267 177.227 176.000 -0.067 0.000 1.047 22 Q CA 0.820 56.556 55.803 -0.112 0.000 0.907 22 Q CB 0.602 29.258 28.738 -0.137 0.000 1.171 22 Q HN 0.998 nan 8.270 nan 0.000 0.381 23 G N 1.920 110.715 108.800 -0.009 0.000 2.217 23 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 23 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 23 G C 0.506 175.447 174.900 0.069 0.000 0.990 23 G CA -0.170 44.945 45.100 0.025 0.000 0.627 23 G HN 1.384 nan 8.290 nan 0.000 0.522 24 G N -0.955 107.891 108.800 0.077 0.000 2.829 24 G HA2 0.043 4.003 3.960 -0.001 0.000 0.628 24 G HA3 0.043 4.003 3.960 -0.001 0.000 0.628 24 G C 0.003 175.014 174.900 0.185 0.000 1.412 24 G CA -0.255 44.925 45.100 0.134 0.000 0.864 24 G HN 1.274 nan 8.290 nan 0.000 0.544 25 L N 0.862 122.224 121.223 0.232 0.000 2.456 25 L HA 0.350 4.689 4.340 -0.001 0.000 0.272 25 L C 0.677 177.713 176.870 0.276 0.000 1.189 25 L CA 0.046 55.022 54.840 0.227 0.000 0.846 25 L CB 0.645 42.836 42.059 0.220 0.000 1.111 25 L HN 0.554 nan 8.230 nan 0.000 0.475 26 Q N 1.740 121.646 119.800 0.176 0.000 2.389 26 Q HA 0.224 4.564 4.340 -0.001 0.000 0.277 26 Q C -1.178 174.841 176.000 0.031 0.000 1.082 26 Q CA -0.901 55.050 55.803 0.246 0.000 0.810 26 Q CB 2.450 31.313 28.738 0.208 0.000 1.374 26 Q HN 0.462 nan 8.270 nan 0.000 0.422 27 D N 0.151 120.609 120.400 0.097 0.000 2.531 27 D HA 0.108 4.748 4.640 -0.001 0.000 0.239 27 D C 1.051 177.330 176.300 -0.034 0.000 1.144 27 D CA 2.231 56.188 54.000 -0.072 0.000 0.869 27 D CB 0.471 41.325 40.800 0.090 0.000 1.160 27 D HN 0.788 nan 8.370 nan 0.000 0.484 28 G N 2.743 111.493 108.800 -0.082 0.000 2.176 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.253 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.253 28 G C 0.405 175.311 174.900 0.011 0.000 0.979 28 G CA 0.348 45.435 45.100 -0.023 0.000 0.641 28 G HN 0.604 nan 8.290 nan 0.000 0.530 29 L N 1.150 122.379 121.223 0.009 0.000 2.453 29 L HA 0.591 4.930 4.340 -0.001 0.000 0.272 29 L C 0.332 177.265 176.870 0.106 0.000 1.182 29 L CA 0.356 55.246 54.840 0.083 0.000 0.858 29 L CB 0.686 42.813 42.059 0.113 0.000 1.120 29 L HN 0.357 nan 8.230 nan 0.000 0.474 30 Q N 5.441 125.338 119.800 0.161 0.000 2.333 30 Q HA 0.565 4.905 4.340 -0.001 0.000 0.268 30 Q C -1.376 174.760 176.000 0.226 0.000 1.007 30 Q CA -0.446 55.460 55.803 0.172 0.000 0.810 30 Q CB 2.102 30.917 28.738 0.128 0.000 1.264 30 Q HN 0.530 nan 8.270 nan 0.000 0.452 31 I N 1.636 122.372 120.570 0.276 0.000 2.389 31 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 31 I C -0.234 176.038 176.117 0.259 0.000 0.999 31 I CA -0.206 61.236 61.300 0.236 0.000 1.129 31 I CB 2.073 40.321 38.000 0.412 0.000 1.288 31 I HN 0.410 nan 8.210 nan 0.000 0.444 32 T N 5.503 120.126 114.554 0.114 0.000 2.794 32 T HA 0.617 4.966 4.350 -0.001 0.000 0.280 32 T C -0.308 174.442 174.700 0.084 0.000 0.987 32 T CA -0.518 61.666 62.100 0.139 0.000 0.993 32 T CB 1.504 70.474 68.868 0.170 0.000 0.939 32 T HN 0.209 nan 8.240 nan 0.000 0.449 33 V N 4.797 124.776 119.914 0.108 0.000 2.378 33 V HA 0.498 4.617 4.120 -0.001 0.000 0.288 33 V C -0.099 175.926 176.094 -0.116 0.000 1.016 33 V CA -0.973 61.362 62.300 0.059 0.000 0.840 33 V CB 1.423 33.425 31.823 0.300 0.000 0.994 33 V HN 0.813 nan 8.190 nan 0.000 0.431 34 N N 3.467 121.848 118.700 -0.531 0.000 2.354 34 N HA 0.789 5.528 4.740 -0.001 0.000 0.287 34 N C -0.291 174.722 175.510 -0.829 0.000 1.016 34 N CA 0.255 52.831 53.050 -0.791 0.000 0.871 34 N CB 2.648 40.352 38.487 -1.304 0.000 1.299 34 N HN 0.846 nan 8.380 nan 0.000 0.482 35 G N 0.737 108.817 108.800 -1.200 0.000 2.494 35 G HA2 0.429 4.389 3.960 -0.001 0.000 0.308 35 G HA3 0.429 4.389 3.960 -0.001 0.000 0.308 35 G C -1.788 172.481 174.900 -1.050 0.000 1.263 35 G CA -0.329 44.171 45.100 -1.000 0.000 0.840 35 G HN 0.399 nan 8.290 nan 0.000 0.479 36 T N 0.123 114.363 114.554 -0.524 0.000 2.921 36 T HA 0.524 4.874 4.350 -0.001 0.000 0.297 36 T C -0.426 174.261 174.700 -0.021 0.000 1.013 36 T CA -0.330 61.655 62.100 -0.193 0.000 0.990 36 T CB 1.876 70.648 68.868 -0.158 0.000 1.023 36 T HN 0.557 nan 8.240 nan 0.000 0.447 37 V N 4.570 124.528 119.914 0.073 0.000 2.508 37 V HA 0.241 4.360 4.120 -0.001 0.000 0.281 37 V C 0.570 176.560 176.094 -0.174 0.000 1.041 37 V CA -0.513 61.710 62.300 -0.129 0.000 1.016 37 V CB 0.216 31.935 31.823 -0.172 0.000 0.984 37 V HN 0.694 nan 8.190 nan 0.000 0.478 38 L N 3.756 124.860 121.223 -0.199 0.000 2.464 38 L HA 0.206 4.545 4.340 -0.001 0.000 0.264 38 L C 1.369 178.126 176.870 -0.188 0.000 1.199 38 L CA 0.173 54.918 54.840 -0.159 0.000 0.818 38 L CB 0.709 42.693 42.059 -0.125 0.000 1.102 38 L HN 0.683 nan 8.230 nan 0.000 0.473 39 S N -0.683 114.935 115.700 -0.137 0.000 2.497 39 S HA -0.020 4.449 4.470 -0.001 0.000 0.221 39 S C 0.949 175.489 174.600 -0.100 0.000 1.037 39 S CA 0.604 58.727 58.200 -0.128 0.000 0.920 39 S CB 0.297 63.442 63.200 -0.092 0.000 0.800 39 S HN 0.793 nan 8.310 nan 0.000 0.505 40 S N 0.303 115.955 115.700 -0.080 0.000 2.835 40 S HA 0.395 4.864 4.470 -0.001 0.000 0.248 40 S C -0.082 174.489 174.600 -0.049 0.000 1.070 40 S CA -0.529 57.637 58.200 -0.057 0.000 1.090 40 S CB 0.398 63.572 63.200 -0.044 0.000 0.978 40 S HN 0.014 nan 8.310 nan 0.000 0.510 41 S N 0.933 116.598 115.700 -0.058 0.000 2.901 41 S HA 0.699 5.169 4.470 -0.001 0.000 0.248 41 S C 0.498 175.079 174.600 -0.031 0.000 1.021 41 S CA -0.182 57.994 58.200 -0.041 0.000 1.090 41 S CB 0.464 63.637 63.200 -0.045 0.000 1.039 41 S HN 1.410 nan 8.310 nan 0.000 0.514 42 G N 1.658 110.441 108.800 -0.028 0.000 2.549 42 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.404 42 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.404 42 G C 0.098 175.000 174.900 0.003 0.000 1.292 42 G CA -0.042 45.055 45.100 -0.005 0.000 0.935 42 G HN 0.649 nan 8.290 nan 0.000 0.512 43 T N -2.545 112.038 114.554 0.049 0.000 3.170 43 T HA 0.596 4.945 4.350 -0.001 0.000 0.288 43 T C 0.534 175.363 174.700 0.215 0.000 0.992 43 T CA 0.370 62.543 62.100 0.122 0.000 0.909 43 T CB 0.307 69.228 68.868 0.088 0.000 1.133 43 T HN 0.772 nan 8.240 nan 0.000 0.530 44 R N 0.620 121.214 120.500 0.156 0.000 2.668 44 R HA 0.684 5.023 4.340 -0.001 0.000 0.272 44 R C -1.661 174.737 176.300 0.163 0.000 1.019 44 R CA -0.912 55.228 56.100 0.066 0.000 0.894 44 R CB 2.008 32.268 30.300 -0.067 0.000 1.228 44 R HN 0.369 nan 8.270 nan 0.000 0.460 45 F N -0.590 119.289 119.950 -0.118 0.000 2.675 45 F HA 0.968 5.495 4.527 -0.001 0.000 0.324 45 F C -1.373 174.296 175.800 -0.219 0.000 1.106 45 F CA -1.190 56.728 58.000 -0.138 0.000 0.970 45 F CB 1.824 40.748 39.000 -0.125 0.000 1.385 45 F HN 0.589 nan 8.300 nan 0.000 0.489 46 A N 0.876 123.680 122.820 -0.027 0.000 2.539 46 A HA 0.760 5.079 4.320 -0.001 0.000 0.296 46 A C -2.024 175.563 177.584 0.005 0.000 1.073 46 A CA -0.843 51.065 52.037 -0.215 0.000 0.700 46 A CB 1.737 20.627 19.000 -0.183 0.000 1.296 46 A HN 0.857 nan 8.150 nan 0.000 0.405 47 V N 2.582 122.454 119.914 -0.070 0.000 2.448 47 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 47 V C -0.764 175.133 176.094 -0.329 0.000 1.025 47 V CA -0.865 61.353 62.300 -0.136 0.000 0.859 47 V CB 1.595 33.381 31.823 -0.060 0.000 0.988 47 V HN 0.807 nan 8.190 nan 0.000 0.431 48 N N 3.494 121.981 118.700 -0.356 0.000 2.392 48 N HA 0.553 5.292 4.740 -0.001 0.000 0.283 48 N C -1.156 174.021 175.510 -0.554 0.000 1.003 48 N CA -0.332 52.550 53.050 -0.280 0.000 0.892 48 N CB 1.777 40.232 38.487 -0.054 0.000 1.193 48 N HN 0.450 nan 8.380 nan 0.000 0.487 49 F N 1.974 121.834 119.950 -0.150 0.000 2.361 49 F HA 0.303 4.829 4.527 -0.001 0.000 0.364 49 F C 0.943 176.765 175.800 0.036 0.000 1.120 49 F CA -0.541 57.435 58.000 -0.041 0.000 1.102 49 F CB 0.875 39.885 39.000 0.016 0.000 1.183 49 F HN 0.323 nan 8.300 nan 0.000 0.476 50 Q N 0.563 120.417 119.800 0.090 0.000 2.605 50 Q HA 0.639 4.978 4.340 -0.001 0.000 0.296 50 Q C -1.415 174.579 176.000 -0.010 0.000 1.056 50 Q CA -1.161 54.658 55.803 0.027 0.000 0.778 50 Q CB 2.036 30.733 28.738 -0.067 0.000 1.497 50 Q HN 0.324 nan 8.270 nan 0.000 0.443 51 T N 1.392 115.924 114.554 -0.036 0.000 2.781 51 T HA 0.570 4.920 4.350 -0.001 0.000 0.305 51 T C 0.348 174.976 174.700 -0.120 0.000 1.001 51 T CA 0.450 62.520 62.100 -0.049 0.000 0.950 51 T CB 0.415 69.276 68.868 -0.012 0.000 0.955 51 T HN 1.001 nan 8.240 nan 0.000 0.471 52 G N 2.803 111.476 108.800 -0.212 0.000 2.552 52 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.265 52 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.265 52 G C 0.141 174.727 174.900 -0.524 0.000 1.234 52 G CA 0.133 45.053 45.100 -0.300 0.000 0.944 52 G HN 0.582 nan 8.290 nan 0.000 0.568 53 F N 1.001 120.929 119.950 -0.037 0.000 2.717 53 F HA 0.462 4.989 4.527 -0.001 0.000 0.297 53 F C 1.981 177.750 175.800 -0.052 0.000 1.113 53 F CA 0.620 58.588 58.000 -0.053 0.000 1.319 53 F CB 0.556 39.523 39.000 -0.055 0.000 1.097 53 F HN 0.355 nan 8.300 nan 0.000 0.595 54 S N 0.640 116.381 115.700 0.068 0.000 2.515 54 S HA 0.231 4.700 4.470 -0.001 0.000 0.285 54 S C 1.291 175.864 174.600 -0.045 0.000 1.265 54 S CA 0.032 58.235 58.200 0.005 0.000 1.079 54 S CB 0.371 63.562 63.200 -0.014 0.000 0.877 54 S HN 0.412 nan 8.310 nan 0.000 0.493 55 G N 3.985 112.754 108.800 -0.052 0.000 3.332 55 G HA2 0.016 3.975 3.960 -0.001 0.000 0.242 55 G HA3 0.016 3.975 3.960 -0.001 0.000 0.242 55 G C 0.734 175.538 174.900 -0.160 0.000 1.276 55 G CA -0.345 44.700 45.100 -0.091 0.000 0.988 55 G HN 0.788 nan 8.290 nan 0.000 0.517 56 N N 0.048 118.661 118.700 -0.144 0.000 2.424 56 N HA 0.025 4.764 4.740 -0.001 0.000 0.178 56 N C -0.359 175.031 175.510 -0.201 0.000 1.060 56 N CA 0.226 53.160 53.050 -0.195 0.000 0.901 56 N CB 0.508 38.918 38.487 -0.129 0.000 0.979 56 N HN 0.116 nan 8.380 nan 0.000 0.451 57 D N 1.098 121.416 120.400 -0.137 0.000 2.408 57 D HA 0.264 4.903 4.640 -0.001 0.000 0.261 57 D C -0.774 175.494 176.300 -0.053 0.000 1.190 57 D CA -0.076 53.872 54.000 -0.087 0.000 0.910 57 D CB 1.350 42.123 40.800 -0.045 0.000 1.097 57 D HN 0.083 nan 8.370 nan 0.000 0.522 58 I N 1.694 122.231 120.570 -0.055 0.000 2.382 58 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 58 I C 1.397 177.617 176.117 0.171 0.000 1.007 58 I CA -0.489 60.835 61.300 0.039 0.000 1.142 58 I CB 2.003 40.005 38.000 0.003 0.000 1.289 58 I HN 0.255 nan 8.210 nan 0.000 0.453 59 A N 6.713 129.685 122.820 0.254 0.000 1.933 59 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 59 A C 0.556 178.457 177.584 0.528 0.000 1.175 59 A CA 1.604 53.869 52.037 0.379 0.000 0.628 59 A CB 0.109 19.369 19.000 0.434 0.000 0.814 59 A HN 0.550 nan 8.150 nan 0.000 0.444 60 F N -0.419 119.662 119.950 0.217 0.000 2.730 60 F HA 0.475 5.001 4.527 -0.002 0.000 0.335 60 F C -1.149 174.698 175.800 0.078 0.000 1.212 60 F CA -1.966 56.036 58.000 0.003 0.000 1.016 60 F CB 0.692 39.416 39.000 -0.461 0.000 1.290 60 F HN 0.219 nan 8.300 nan 0.000 0.495 61 H N 6.473 125.588 119.070 0.075 0.000 2.556 61 H HA 0.446 5.002 4.556 -0.001 0.000 0.310 61 H C -1.796 173.366 175.328 -0.276 0.000 1.057 61 H CA -0.504 55.507 56.048 -0.062 0.000 1.264 61 H CB 0.773 30.692 29.762 0.262 0.000 1.404 61 H HN 0.466 nan 8.280 nan 0.000 0.462 62 F N 5.807 125.260 119.950 -0.827 0.000 2.375 62 F HA 0.319 4.845 4.527 -0.000 0.000 0.361 62 F C -0.926 174.452 175.800 -0.703 0.000 1.117 62 F CA -0.791 56.791 58.000 -0.697 0.000 1.037 62 F CB 0.643 39.285 39.000 -0.597 0.000 1.192 62 F HN 0.622 nan 8.300 nan 0.000 0.452 63 N N 7.657 125.663 118.700 -1.156 0.000 2.762 63 N HA 0.433 5.172 4.740 -0.001 0.000 0.252 63 N C -3.153 171.728 175.510 -1.048 0.000 1.269 63 N CA -2.309 50.100 53.050 -1.068 0.000 0.799 63 N CB 1.123 39.006 38.487 -1.007 0.000 1.173 63 N HN 0.128 nan 8.380 nan 0.000 0.516 64 P HA 0.166 nan 4.420 nan 0.000 0.267 64 P C -0.837 175.867 177.300 -0.994 0.000 1.205 64 P CA 0.225 62.619 63.100 -1.177 0.000 0.765 64 P CB 0.533 31.375 31.700 -1.431 0.000 0.828 65 R N 3.011 122.923 120.500 -0.980 0.000 2.451 65 R HA 0.361 4.700 4.340 -0.001 0.000 0.307 65 R C -0.625 175.265 176.300 -0.683 0.000 0.965 65 R CA -0.523 55.118 56.100 -0.766 0.000 0.865 65 R CB 0.832 30.554 30.300 -0.963 0.000 1.174 65 R HN 0.404 nan 8.270 nan 0.000 0.455 66 F N 2.519 122.348 119.950 -0.201 0.000 2.640 66 F HA 0.228 4.755 4.527 -0.001 0.000 0.354 66 F C 0.298 176.067 175.800 -0.050 0.000 1.213 66 F CA 0.035 57.980 58.000 -0.092 0.000 1.314 66 F CB 0.184 39.154 39.000 -0.050 0.000 1.679 66 F HN 0.289 nan 8.300 nan 0.000 0.622 67 E N 0.090 120.316 120.200 0.042 0.000 2.366 67 E HA 0.201 4.551 4.350 -0.001 0.000 0.278 67 E C -0.831 175.878 176.600 0.182 0.000 0.923 67 E CA -0.954 55.507 56.400 0.103 0.000 0.761 67 E CB 1.752 31.505 29.700 0.088 0.000 1.231 67 E HN 0.185 nan 8.360 nan 0.000 0.443 68 D N 1.064 121.546 120.400 0.137 0.000 2.837 68 D HA -0.219 4.420 4.640 -0.001 0.000 0.230 68 D C 0.814 177.173 176.300 0.098 0.000 1.152 68 D CA 1.794 55.857 54.000 0.105 0.000 0.736 68 D CB -1.387 39.463 40.800 0.084 0.000 1.084 68 D HN 0.982 nan 8.370 nan 0.000 0.429 69 G N -1.406 107.454 108.800 0.099 0.000 2.194 69 G HA2 0.197 4.157 3.960 -0.001 0.000 0.236 69 G HA3 0.197 4.157 3.960 -0.001 0.000 0.236 69 G C 0.674 175.630 174.900 0.093 0.000 0.987 69 G CA 0.670 45.821 45.100 0.085 0.000 0.635 69 G HN 1.661 nan 8.290 nan 0.000 0.520 70 G N -1.026 107.845 108.800 0.117 0.000 3.209 70 G HA2 0.530 4.490 3.960 -0.001 0.000 0.686 70 G HA3 0.530 4.490 3.960 -0.001 0.000 0.686 70 G C -0.463 174.499 174.900 0.105 0.000 1.065 70 G CA 0.174 45.284 45.100 0.017 0.000 0.812 70 G HN 2.220 nan 8.290 nan 0.000 0.573 71 Y N -1.503 118.684 120.300 -0.190 0.000 2.689 71 Y HA 0.784 5.334 4.550 0.000 0.000 0.333 71 Y C -0.752 175.014 175.900 -0.223 0.000 1.208 71 Y CA -1.685 56.332 58.100 -0.139 0.000 1.055 71 Y CB 1.158 39.564 38.460 -0.091 0.000 1.304 71 Y HN 0.779 nan 8.280 nan 0.000 0.455 72 V N 2.493 122.355 119.914 -0.086 0.000 2.540 72 V HA 0.525 4.645 4.120 -0.001 0.000 0.302 72 V C -0.613 175.376 176.094 -0.175 0.000 1.035 72 V CA -0.911 61.202 62.300 -0.311 0.000 0.873 72 V CB 1.552 33.274 31.823 -0.169 0.000 0.992 72 V HN 0.719 nan 8.190 nan 0.000 0.428 73 V N 3.582 123.303 119.914 -0.323 0.000 2.439 73 V HA 0.364 4.483 4.120 -0.001 0.000 0.282 73 V C -0.087 175.888 176.094 -0.197 0.000 1.039 73 V CA -0.246 61.959 62.300 -0.159 0.000 0.913 73 V CB 1.497 33.223 31.823 -0.162 0.000 0.983 73 V HN 1.012 nan 8.190 nan 0.000 0.460 74 C N 5.243 124.547 119.300 0.007 0.000 2.345 74 C HA 0.734 5.193 4.460 -0.001 0.000 0.323 74 C C 0.182 175.291 174.990 0.198 0.000 1.276 74 C CA -0.641 58.430 59.018 0.089 0.000 1.543 74 C CB 0.774 28.640 27.740 0.210 0.000 2.211 74 C HN 0.945 nan 8.230 nan 0.000 0.493 75 N N 0.298 119.138 118.700 0.233 0.000 2.934 75 N HA 0.606 5.345 4.740 -0.001 0.000 0.253 75 N C -1.417 174.434 175.510 0.568 0.000 1.466 75 N CA -0.181 53.128 53.050 0.432 0.000 0.858 75 N CB 2.334 41.024 38.487 0.337 0.000 1.459 75 N HN 0.591 nan 8.380 nan 0.000 0.532 76 T N 0.645 115.550 114.554 0.586 0.000 2.893 76 T HA 0.503 4.853 4.350 -0.001 0.000 0.293 76 T C -0.777 174.120 174.700 0.329 0.000 1.027 76 T CA -0.546 61.839 62.100 0.474 0.000 0.988 76 T CB 1.610 70.737 68.868 0.431 0.000 1.043 76 T HN 0.377 nan 8.240 nan 0.000 0.461 77 R N 1.881 122.414 120.500 0.054 0.000 2.494 77 R HA 0.508 4.848 4.340 -0.001 0.000 0.305 77 R C -1.215 174.990 176.300 -0.158 0.000 0.959 77 R CA -0.570 55.354 56.100 -0.293 0.000 0.864 77 R CB 1.098 30.801 30.300 -0.994 0.000 1.159 77 R HN 0.626 nan 8.270 nan 0.000 0.446 78 Q N 2.664 122.386 119.800 -0.129 0.000 2.292 78 Q HA 0.246 4.586 4.340 -0.001 0.000 0.270 78 Q C -0.825 175.121 176.000 -0.090 0.000 1.024 78 Q CA -0.651 55.111 55.803 -0.069 0.000 0.768 78 Q CB 2.003 30.738 28.738 -0.005 0.000 1.250 78 Q HN 0.818 nan 8.270 nan 0.000 0.447 79 N N 1.538 120.186 118.700 -0.087 0.000 2.725 79 N HA -0.298 4.441 4.740 -0.001 0.000 0.249 79 N C 0.582 176.027 175.510 -0.109 0.000 1.103 79 N CA 0.582 53.585 53.050 -0.078 0.000 0.707 79 N CB -0.783 37.677 38.487 -0.045 0.000 1.043 79 N HN 1.088 nan 8.380 nan 0.000 0.553 80 G N -2.245 106.447 108.800 -0.181 0.000 2.241 80 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.244 80 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.244 80 G C 0.075 174.796 174.900 -0.298 0.000 0.998 80 G CA 0.303 45.264 45.100 -0.232 0.000 0.621 80 G HN 0.462 nan 8.290 nan 0.000 0.519 81 S N 0.508 116.075 115.700 -0.221 0.000 2.457 81 S HA 0.533 5.002 4.470 -0.001 0.000 0.289 81 S C -0.184 174.332 174.600 -0.140 0.000 1.163 81 S CA -0.541 57.577 58.200 -0.137 0.000 1.078 81 S CB 0.558 63.739 63.200 -0.032 0.000 0.987 81 S HN 0.334 nan 8.310 nan 0.000 0.482 82 W N 2.198 123.501 121.300 0.005 0.000 2.216 82 W HA 0.460 5.119 4.660 -0.001 0.000 0.326 82 W C 1.143 177.688 176.519 0.044 0.000 1.319 82 W CA -0.403 56.950 57.345 0.013 0.000 1.213 82 W CB 0.419 29.875 29.460 -0.006 0.000 1.171 82 W HN 0.825 nan 8.180 nan 0.000 0.557 83 G N 2.937 111.951 108.800 0.356 0.000 2.553 83 G HA2 0.416 4.376 3.960 -0.001 0.000 0.278 83 G HA3 0.416 4.376 3.960 -0.001 0.000 0.278 83 G C -2.581 172.453 174.900 0.224 0.000 1.349 83 G CA -1.209 44.040 45.100 0.248 0.000 1.037 83 G HN 0.191 nan 8.290 nan 0.000 0.508 84 P HA 0.186 nan 4.420 nan 0.000 0.271 84 P C -0.302 177.095 177.300 0.161 0.000 1.216 84 P CA 0.050 63.232 63.100 0.136 0.000 0.771 84 P CB 0.781 32.543 31.700 0.104 0.000 0.864 85 E N 1.765 122.040 120.200 0.123 0.000 2.366 85 E HA 0.135 4.484 4.350 -0.001 0.000 0.266 85 E C -0.268 176.412 176.600 0.133 0.000 1.051 85 E CA -0.243 56.234 56.400 0.128 0.000 0.884 85 E CB 0.596 30.336 29.700 0.066 0.000 1.006 85 E HN 0.439 nan 8.360 nan 0.000 0.417 86 E N 1.888 122.194 120.200 0.177 0.000 2.151 86 E HA 0.306 4.655 4.350 -0.001 0.000 0.275 86 E C -0.686 175.983 176.600 0.114 0.000 0.936 86 E CA -0.479 56.008 56.400 0.145 0.000 0.777 86 E CB 1.528 31.353 29.700 0.208 0.000 1.108 86 E HN 0.162 nan 8.360 nan 0.000 0.401 87 R N 2.285 122.829 120.500 0.072 0.000 2.445 87 R HA 0.346 4.685 4.340 -0.001 0.000 0.308 87 R C -0.612 175.720 176.300 0.053 0.000 0.961 87 R CA -0.955 55.192 56.100 0.079 0.000 0.862 87 R CB 1.467 31.795 30.300 0.047 0.000 1.144 87 R HN 0.166 nan 8.270 nan 0.000 0.447 88 K N 1.170 121.614 120.400 0.073 0.000 2.293 88 K HA 0.144 4.464 4.320 -0.001 0.000 0.267 88 K C -0.206 176.471 176.600 0.129 0.000 1.010 88 K CA -0.386 55.921 56.287 0.033 0.000 0.875 88 K CB 1.135 33.574 32.500 -0.101 0.000 1.106 88 K HN 0.590 nan 8.250 nan 0.000 0.450 89 T N 1.580 116.195 114.554 0.102 0.000 3.341 89 T HA 0.123 4.472 4.350 -0.001 0.000 0.234 89 T C -0.096 174.723 174.700 0.199 0.000 0.890 89 T CA -0.474 61.700 62.100 0.123 0.000 0.952 89 T CB -0.774 68.110 68.868 0.027 0.000 1.146 89 T HN 0.598 nan 8.240 nan 0.000 0.591 90 H N 0.837 119.992 119.070 0.142 0.000 2.806 90 H HA 0.585 5.140 4.556 -0.001 0.000 0.367 90 H C -1.635 173.819 175.328 0.209 0.000 1.136 90 H CA -1.181 54.969 56.048 0.170 0.000 1.178 90 H CB 2.022 31.907 29.762 0.205 0.000 1.718 90 H HN 0.279 nan 8.280 nan 0.000 0.540 91 M N 7.556 126.910 119.600 -0.409 0.000 2.078 91 M HA 0.319 4.798 4.480 -0.001 0.000 0.320 91 M C -2.420 173.454 176.300 -0.711 0.000 0.969 91 M CA -2.038 52.984 55.300 -0.463 0.000 0.929 91 M CB 1.521 33.959 32.600 -0.270 0.000 1.504 91 M HN 0.385 nan 8.290 nan 0.000 0.419 92 P HA 0.169 nan 4.420 nan 0.000 0.261 92 P C -0.697 176.233 177.300 -0.617 0.000 1.268 92 P CA 0.385 63.035 63.100 -0.751 0.000 0.833 92 P CB -0.001 31.107 31.700 -0.986 0.000 1.231 93 F N 0.118 119.936 119.950 -0.219 0.000 2.450 93 F HA 0.596 5.123 4.527 -0.002 0.000 0.328 93 F C 0.840 176.769 175.800 0.214 0.000 1.068 93 F CA -0.628 57.387 58.000 0.026 0.000 1.007 93 F CB 1.167 40.248 39.000 0.134 0.000 1.251 93 F HN -0.286 nan 8.300 nan 0.000 0.492 94 Q N 1.242 121.307 119.800 0.441 0.000 2.289 94 Q HA 0.296 4.636 4.340 -0.001 0.000 0.270 94 Q C -1.368 174.664 176.000 0.054 0.000 1.038 94 Q CA -0.990 54.975 55.803 0.270 0.000 0.812 94 Q CB 1.880 30.703 28.738 0.142 0.000 1.300 94 Q HN 0.554 nan 8.270 nan 0.000 0.427 95 K N 0.977 121.260 120.400 -0.194 0.000 2.511 95 K HA 0.114 4.433 4.320 -0.001 0.000 0.280 95 K C 0.815 177.325 176.600 -0.150 0.000 1.008 95 K CA 1.461 57.536 56.287 -0.354 0.000 1.050 95 K CB 0.184 32.453 32.500 -0.385 0.000 0.889 95 K HN 0.937 nan 8.250 nan 0.000 0.484 96 G N 2.182 110.899 108.800 -0.139 0.000 2.179 96 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 96 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 96 G C -0.006 174.875 174.900 -0.031 0.000 0.977 96 G CA -0.054 44.999 45.100 -0.077 0.000 0.641 96 G HN 0.393 nan 8.290 nan 0.000 0.533 97 M N 1.191 120.798 119.600 0.010 0.000 2.472 97 M HA 0.440 4.919 4.480 -0.001 0.000 0.331 97 M C -2.242 174.115 176.300 0.095 0.000 1.170 97 M CA -2.667 52.664 55.300 0.051 0.000 1.009 97 M CB 1.188 33.837 32.600 0.082 0.000 1.672 97 M HN -0.030 nan 8.290 nan 0.000 0.453 98 P HA 0.402 nan 4.420 nan 0.000 0.274 98 P C -1.327 176.031 177.300 0.097 0.000 1.231 98 P CA -0.068 63.009 63.100 -0.038 0.000 0.790 98 P CB 0.377 32.021 31.700 -0.093 0.000 0.951 99 F N -1.544 118.414 119.950 0.013 0.000 2.626 99 F HA 0.666 5.193 4.527 -0.001 0.000 0.311 99 F C -1.329 174.472 175.800 0.002 0.000 1.088 99 F CA -1.405 56.634 58.000 0.066 0.000 0.949 99 F CB 1.364 40.536 39.000 0.288 0.000 1.322 99 F HN 0.096 nan 8.300 nan 0.000 0.461 100 D N 2.179 122.707 120.400 0.213 0.000 2.425 100 D HA 0.514 5.153 4.640 -0.001 0.000 0.240 100 D C -1.845 174.575 176.300 0.201 0.000 1.080 100 D CA -0.255 53.811 54.000 0.110 0.000 0.836 100 D CB 1.693 42.509 40.800 0.027 0.000 1.125 100 D HN 0.726 nan 8.370 nan 0.000 0.525 101 L N 5.088 126.461 121.223 0.249 0.000 2.325 101 L HA 0.580 4.919 4.340 -0.001 0.000 0.281 101 L C -1.722 175.115 176.870 -0.054 0.000 1.004 101 L CA -0.759 54.144 54.840 0.105 0.000 0.823 101 L CB 1.320 43.551 42.059 0.286 0.000 1.236 101 L HN 0.574 nan 8.230 nan 0.000 0.415 102 C N 5.629 124.802 119.300 -0.212 0.000 2.369 102 C HA 0.663 5.123 4.460 -0.001 0.000 0.322 102 C C -0.821 174.023 174.990 -0.243 0.000 1.258 102 C CA -0.675 58.284 59.018 -0.098 0.000 1.487 102 C CB -0.045 27.691 27.740 -0.006 0.000 2.165 102 C HN 0.711 nan 8.230 nan 0.000 0.483 103 F N 5.856 125.873 119.950 0.112 0.000 2.411 103 F HA 0.600 5.126 4.527 -0.001 0.000 0.352 103 F C -0.028 175.840 175.800 0.115 0.000 1.123 103 F CA -0.654 57.427 58.000 0.135 0.000 1.044 103 F CB 1.423 40.526 39.000 0.173 0.000 1.135 103 F HN 0.384 nan 8.300 nan 0.000 0.461 104 L N 5.230 126.594 121.223 0.236 0.000 2.305 104 L HA 0.645 4.984 4.340 -0.001 0.000 0.284 104 L C -0.988 175.885 176.870 0.004 0.000 1.013 104 L CA -0.619 54.284 54.840 0.106 0.000 0.819 104 L CB 1.279 43.372 42.059 0.056 0.000 1.227 104 L HN 0.340 nan 8.230 nan 0.000 0.417 105 V N 5.566 125.396 119.914 -0.140 0.000 2.555 105 V HA 0.421 4.540 4.120 -0.001 0.000 0.286 105 V C 0.173 176.028 176.094 -0.399 0.000 1.044 105 V CA -0.378 61.634 62.300 -0.479 0.000 1.026 105 V CB 0.807 32.230 31.823 -0.668 0.000 0.981 105 V HN 0.788 nan 8.190 nan 0.000 0.480 106 Q N 2.065 121.610 119.800 -0.425 0.000 2.552 106 Q HA 0.383 4.723 4.340 -0.001 0.000 0.289 106 Q C 1.257 177.139 176.000 -0.198 0.000 1.097 106 Q CA -0.157 55.502 55.803 -0.241 0.000 0.812 106 Q CB 1.910 30.566 28.738 -0.138 0.000 1.460 106 Q HN 0.785 nan 8.270 nan 0.000 0.452 107 S N -0.435 115.234 115.700 -0.052 0.000 2.383 107 S HA -0.173 4.296 4.470 -0.001 0.000 0.229 107 S C 1.546 176.233 174.600 0.145 0.000 1.030 107 S CA 1.927 60.174 58.200 0.078 0.000 1.002 107 S CB -0.172 63.072 63.200 0.073 0.000 0.829 107 S HN 0.646 nan 8.310 nan 0.000 0.467 108 S N 0.977 116.698 115.700 0.035 0.000 2.559 108 S HA 0.264 4.733 4.470 -0.001 0.000 0.226 108 S C -0.151 174.193 174.600 -0.427 0.000 1.030 108 S CA 0.061 58.215 58.200 -0.075 0.000 0.956 108 S CB -0.046 63.154 63.200 -0.000 0.000 0.900 108 S HN 0.713 nan 8.310 nan 0.000 0.510 109 D N -0.223 119.863 120.400 -0.525 0.000 2.643 109 D HA 0.432 5.071 4.640 -0.001 0.000 0.283 109 D C -1.289 174.598 176.300 -0.689 0.000 1.242 109 D CA -0.857 52.695 54.000 -0.747 0.000 0.863 109 D CB -0.097 40.587 40.800 -0.193 0.000 1.382 109 D HN 0.089 nan 8.370 nan 0.000 0.444 110 F N 0.049 119.725 119.950 -0.455 0.000 2.394 110 F HA 0.403 4.930 4.527 -0.001 0.000 0.340 110 F C 1.052 176.818 175.800 -0.057 0.000 1.105 110 F CA -0.510 57.391 58.000 -0.166 0.000 1.124 110 F CB 1.511 40.479 39.000 -0.055 0.000 1.145 110 F HN -0.134 nan 8.300 nan 0.000 0.505 111 K N 2.759 123.256 120.400 0.162 0.000 2.240 111 K HA 0.553 4.872 4.320 -0.001 0.000 0.271 111 K C -1.230 175.450 176.600 0.133 0.000 1.018 111 K CA -0.608 55.749 56.287 0.117 0.000 0.874 111 K CB 1.793 34.325 32.500 0.052 0.000 1.098 111 K HN 0.336 nan 8.250 nan 0.000 0.458 112 V N 4.911 124.889 119.914 0.107 0.000 2.384 112 V HA 0.353 4.472 4.120 -0.001 0.000 0.287 112 V C -0.469 175.614 176.094 -0.019 0.000 1.020 112 V CA -0.841 61.426 62.300 -0.054 0.000 0.850 112 V CB 1.313 33.097 31.823 -0.064 0.000 0.987 112 V HN 0.717 nan 8.190 nan 0.000 0.436 113 M N 5.198 124.730 119.600 -0.113 0.000 2.436 113 M HA 0.609 5.088 4.480 -0.001 0.000 0.331 113 M C -0.671 175.561 176.300 -0.113 0.000 1.135 113 M CA -0.289 54.983 55.300 -0.046 0.000 0.987 113 M CB 1.987 34.569 32.600 -0.028 0.000 1.687 113 M HN 0.371 nan 8.290 nan 0.000 0.445 114 V N 4.070 123.926 119.914 -0.098 0.000 2.487 114 V HA 0.386 4.506 4.120 -0.001 0.000 0.298 114 V C -0.124 175.901 176.094 -0.115 0.000 1.028 114 V CA -0.996 61.183 62.300 -0.201 0.000 0.860 114 V CB 1.647 33.156 31.823 -0.523 0.000 0.991 114 V HN 0.932 nan 8.190 nan 0.000 0.427 115 N N 4.036 122.703 118.700 -0.055 0.000 2.716 115 N HA -0.242 4.498 4.740 -0.001 0.000 0.250 115 N C 1.206 176.710 175.510 -0.009 0.000 1.033 115 N CA 1.501 54.541 53.050 -0.017 0.000 0.727 115 N CB -1.033 37.439 38.487 -0.024 0.000 0.950 115 N HN 1.553 nan 8.380 nan 0.000 0.541 116 G N -1.610 107.187 108.800 -0.005 0.000 2.199 116 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.254 116 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.254 116 G C 0.065 174.971 174.900 0.010 0.000 0.982 116 G CA 0.404 45.508 45.100 0.006 0.000 0.632 116 G HN 0.489 nan 8.290 nan 0.000 0.529 117 I N 1.135 121.711 120.570 0.009 0.000 2.377 117 I HA 0.505 4.674 4.170 -0.001 0.000 0.293 117 I C 0.536 176.689 176.117 0.060 0.000 0.987 117 I CA -1.237 60.082 61.300 0.031 0.000 1.185 117 I CB 1.710 39.732 38.000 0.037 0.000 1.341 117 I HN 0.095 nan 8.210 nan 0.000 0.455 118 L N 5.946 127.205 121.223 0.062 0.000 2.559 118 L HA -0.059 4.281 4.340 -0.001 0.000 0.274 118 L C 0.040 177.004 176.870 0.156 0.000 1.205 118 L CA 1.092 55.982 54.840 0.083 0.000 0.907 118 L CB 0.007 42.095 42.059 0.048 0.000 1.153 118 L HN 0.612 nan 8.230 nan 0.000 0.490 119 F N 5.453 125.415 119.950 0.020 0.000 2.537 119 F HA 0.437 4.963 4.527 -0.001 0.000 0.277 119 F C 0.094 175.960 175.800 0.110 0.000 1.013 119 F CA 0.650 58.689 58.000 0.065 0.000 1.332 119 F CB 0.477 39.509 39.000 0.053 0.000 1.108 119 F HN 0.281 nan 8.300 nan 0.000 0.679 120 V N 0.966 120.855 119.914 -0.041 0.000 3.178 120 V HA 0.440 4.559 4.120 -0.001 0.000 0.302 120 V C -1.801 174.340 176.094 0.078 0.000 1.262 120 V CA -0.514 61.728 62.300 -0.096 0.000 1.030 120 V CB 2.334 34.053 31.823 -0.173 0.000 1.074 120 V HN 0.226 nan 8.190 nan 0.000 0.438 121 Q N 2.908 122.748 119.800 0.068 0.000 2.337 121 Q HA 0.512 4.851 4.340 -0.001 0.000 0.266 121 Q C -2.027 174.055 176.000 0.138 0.000 1.023 121 Q CA -0.540 55.322 55.803 0.097 0.000 0.829 121 Q CB 2.917 31.684 28.738 0.048 0.000 1.306 121 Q HN 0.705 nan 8.270 nan 0.000 0.449 122 Y N 2.283 122.541 120.300 -0.071 0.000 2.326 122 Y HA 0.366 4.915 4.550 -0.002 0.000 0.331 122 Y C -1.439 174.394 175.900 -0.112 0.000 0.962 122 Y CA -1.360 56.638 58.100 -0.169 0.000 1.167 122 Y CB 0.710 38.763 38.460 -0.679 0.000 1.148 122 Y HN 0.631 nan 8.280 nan 0.000 0.463 123 F N 6.529 126.166 119.950 -0.522 0.000 2.495 123 F HA 0.201 4.727 4.527 -0.001 0.000 0.365 123 F C 0.461 175.986 175.800 -0.458 0.000 1.090 123 F CA -0.185 57.557 58.000 -0.429 0.000 1.235 123 F CB 0.269 39.092 39.000 -0.295 0.000 1.119 123 F HN 0.491 nan 8.300 nan 0.000 0.562 124 H N 7.014 125.794 119.070 -0.483 0.000 3.070 124 H HA 0.053 4.609 4.556 -0.001 0.000 0.313 124 H C 0.971 176.167 175.328 -0.219 0.000 0.997 124 H CA 0.621 56.523 56.048 -0.243 0.000 1.438 124 H CB 0.592 30.234 29.762 -0.200 0.000 1.455 124 H HN 0.706 nan 8.280 nan 0.000 0.575 125 R N 1.993 122.555 120.500 0.103 0.000 2.225 125 R HA 0.120 4.459 4.340 -0.001 0.000 0.194 125 R C 0.485 176.855 176.300 0.117 0.000 0.957 125 R CA 0.400 56.564 56.100 0.106 0.000 1.042 125 R CB 0.725 31.113 30.300 0.147 0.000 1.004 125 R HN 0.392 nan 8.270 nan 0.000 0.509 126 V N -1.336 118.671 119.914 0.155 0.000 3.074 126 V HA 0.541 4.661 4.120 -0.001 0.000 0.314 126 V C -2.763 173.359 176.094 0.046 0.000 1.117 126 V CA -3.202 59.157 62.300 0.099 0.000 1.014 126 V CB 1.752 33.646 31.823 0.119 0.000 1.057 126 V HN -0.150 nan 8.190 nan 0.000 0.438 127 P HA 0.151 nan 4.420 nan 0.000 0.262 127 P C 0.333 177.526 177.300 -0.178 0.000 1.199 127 P CA 0.093 63.087 63.100 -0.176 0.000 0.763 127 P CB -0.047 31.567 31.700 -0.143 0.000 0.790 128 F N 1.705 121.459 119.950 -0.327 0.000 2.407 128 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 128 F C 1.738 177.414 175.800 -0.207 0.000 1.097 128 F CA 1.036 58.854 58.000 -0.304 0.000 1.422 128 F CB -1.167 37.448 39.000 -0.642 0.000 1.067 128 F HN 0.354 nan 8.300 nan 0.000 0.539 129 H N 1.323 120.111 119.070 -0.469 0.000 2.518 129 H HA 0.055 4.610 4.556 -0.001 0.000 0.289 129 H C 1.740 177.028 175.328 -0.066 0.000 1.051 129 H CA 1.170 57.085 56.048 -0.222 0.000 1.280 129 H CB -0.168 29.398 29.762 -0.326 0.000 1.380 129 H HN 0.421 nan 8.280 nan 0.000 0.566 130 R N 0.476 121.001 120.500 0.042 0.000 2.276 130 R HA 0.047 4.386 4.340 -0.001 0.000 0.203 130 R C 0.311 176.661 176.300 0.084 0.000 1.017 130 R CA 0.041 56.172 56.100 0.051 0.000 1.010 130 R CB 0.397 30.715 30.300 0.031 0.000 0.900 130 R HN -0.062 nan 8.270 nan 0.000 0.469 131 V N 3.050 123.047 119.914 0.138 0.000 2.461 131 V HA 0.006 4.126 4.120 -0.001 0.000 0.275 131 V C 0.308 176.491 176.094 0.149 0.000 1.047 131 V CA 0.060 62.463 62.300 0.172 0.000 0.955 131 V CB 1.393 33.395 31.823 0.298 0.000 0.988 131 V HN 0.307 nan 8.190 nan 0.000 0.471 132 D N 1.217 121.667 120.400 0.083 0.000 2.527 132 D HA 0.137 4.777 4.640 -0.001 0.000 0.224 132 D C 0.178 176.481 176.300 0.006 0.000 1.217 132 D CA -0.083 53.949 54.000 0.054 0.000 0.819 132 D CB 0.708 41.517 40.800 0.015 0.000 1.061 132 D HN 0.455 nan 8.370 nan 0.000 0.515 133 T N 0.784 115.328 114.554 -0.018 0.000 2.952 133 T HA 0.483 4.832 4.350 -0.001 0.000 0.305 133 T C -0.997 173.649 174.700 -0.090 0.000 1.064 133 T CA -0.642 61.374 62.100 -0.141 0.000 1.008 133 T CB 2.212 70.818 68.868 -0.436 0.000 1.078 133 T HN 0.164 nan 8.240 nan 0.000 0.459 134 I N 1.884 122.395 120.570 -0.099 0.000 2.404 134 I HA 0.738 4.908 4.170 -0.001 0.000 0.293 134 I C -0.552 175.415 176.117 -0.250 0.000 0.992 134 I CA -0.142 61.009 61.300 -0.248 0.000 1.149 134 I CB 1.308 39.223 38.000 -0.142 0.000 1.315 134 I HN 0.564 nan 8.210 nan 0.000 0.446 135 S N 5.235 120.771 115.700 -0.273 0.000 2.542 135 S HA 0.798 5.267 4.470 -0.001 0.000 0.293 135 S C -1.305 173.247 174.600 -0.081 0.000 1.089 135 S CA -0.491 57.606 58.200 -0.171 0.000 0.961 135 S CB 1.825 64.937 63.200 -0.147 0.000 1.062 135 S HN 0.427 nan 8.310 nan 0.000 0.483 136 V N 5.753 125.690 119.914 0.038 0.000 2.686 136 V HA 0.615 4.734 4.120 -0.001 0.000 0.306 136 V C -0.531 175.627 176.094 0.107 0.000 1.065 136 V CA -0.862 61.494 62.300 0.093 0.000 0.894 136 V CB 1.791 33.702 31.823 0.146 0.000 1.004 136 V HN 0.969 nan 8.190 nan 0.000 0.424 137 N N 2.833 121.602 118.700 0.116 0.000 2.732 137 N HA 0.775 5.514 4.740 -0.001 0.000 0.259 137 N C -0.014 175.573 175.510 0.129 0.000 1.402 137 N CA 0.142 53.254 53.050 0.104 0.000 0.829 137 N CB 2.600 41.139 38.487 0.086 0.000 1.495 137 N HN 1.160 nan 8.380 nan 0.000 0.511 138 G N 0.624 109.480 108.800 0.094 0.000 2.466 138 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 138 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 138 G C -0.253 174.684 174.900 0.060 0.000 1.237 138 G CA 0.087 45.246 45.100 0.099 0.000 0.954 138 G HN 1.540 nan 8.290 nan 0.000 0.580 139 S N 0.376 116.124 115.700 0.079 0.000 3.697 139 S HA 0.556 5.025 4.470 -0.001 0.000 0.207 139 S C 0.327 174.839 174.600 -0.148 0.000 1.459 139 S CA 0.658 58.847 58.200 -0.018 0.000 1.122 139 S CB -0.610 62.588 63.200 -0.004 0.000 1.311 139 S HN 2.169 nan 8.310 nan 0.000 0.487 140 V N -1.075 118.734 119.914 -0.175 0.000 3.114 140 V HA 0.777 4.896 4.120 -0.001 0.000 0.308 140 V C -1.063 174.945 176.094 -0.143 0.000 1.168 140 V CA -1.294 60.854 62.300 -0.254 0.000 1.015 140 V CB 1.577 33.133 31.823 -0.445 0.000 1.050 140 V HN 0.634 nan 8.190 nan 0.000 0.433 141 Q N 2.004 121.718 119.800 -0.143 0.000 2.387 141 Q HA 0.849 5.189 4.340 -0.001 0.000 0.273 141 Q C -1.687 174.212 176.000 -0.168 0.000 1.089 141 Q CA -0.951 54.777 55.803 -0.125 0.000 0.824 141 Q CB 2.757 31.429 28.738 -0.109 0.000 1.367 141 Q HN 0.756 nan 8.270 nan 0.000 0.443 142 L N 1.656 122.785 121.223 -0.156 0.000 2.329 142 L HA 0.389 4.728 4.340 -0.001 0.000 0.279 142 L C 0.379 177.134 176.870 -0.191 0.000 1.014 142 L CA -0.460 54.259 54.840 -0.202 0.000 0.814 142 L CB 2.037 43.987 42.059 -0.182 0.000 1.257 142 L HN 0.878 nan 8.230 nan 0.000 0.424 143 S N 1.152 116.710 115.700 -0.238 0.000 2.371 143 S HA 0.114 4.583 4.470 -0.001 0.000 0.219 143 S C -0.516 174.077 174.600 -0.013 0.000 1.040 143 S CA 0.622 58.742 58.200 -0.134 0.000 0.958 143 S CB 0.245 63.355 63.200 -0.150 0.000 0.860 143 S HN 0.609 nan 8.310 nan 0.000 0.487 144 Y N -1.010 119.214 120.300 -0.127 0.000 2.624 144 Y HA 0.731 5.281 4.550 -0.001 0.000 0.334 144 Y C -1.728 174.128 175.900 -0.074 0.000 1.155 144 Y CA -1.668 56.379 58.100 -0.089 0.000 1.046 144 Y CB 0.587 39.009 38.460 -0.063 0.000 1.316 144 Y HN -0.084 nan 8.280 nan 0.000 0.457 145 I N 3.274 123.976 120.570 0.220 0.000 2.465 145 I HA 0.652 4.822 4.170 -0.001 0.000 0.291 145 I C -0.592 175.561 176.117 0.060 0.000 1.014 145 I CA -0.656 60.719 61.300 0.125 0.000 1.093 145 I CB 2.214 40.302 38.000 0.148 0.000 1.267 145 I HN 0.855 nan 8.210 nan 0.000 0.431 146 S N 4.857 120.489 115.700 -0.113 0.000 2.667 146 S HA 0.818 5.287 4.470 -0.001 0.000 0.292 146 S C -0.988 173.321 174.600 -0.484 0.000 1.126 146 S CA -0.611 57.489 58.200 -0.168 0.000 0.881 146 S CB 2.146 65.375 63.200 0.049 0.000 1.132 146 S HN 0.343 nan 8.310 nan 0.000 0.492 147 F N 0.000 120.034 119.950 0.139 0.000 2.286 147 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 147 F CA 0.000 58.083 58.000 0.138 0.000 1.383 147 F CB 0.000 39.072 39.000 0.119 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574