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 2i2v_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 0.675 121.897 121.223 -0.001 0.000 2.638 3 L HA 0.169 4.509 4.340 0.000 0.000 0.158 3 L C 1.308 178.178 176.870 -0.001 0.000 1.081 3 L CA 1.238 56.078 54.840 -0.001 0.000 1.434 3 L CB -0.142 41.916 42.059 -0.001 0.000 2.076 3 L HN 0.426 nan 8.230 nan 0.000 0.470 4 N N -1.265 117.434 118.700 -0.001 0.000 3.070 4 N HA -0.437 4.303 4.740 0.000 0.000 0.180 4 N C 1.202 176.712 175.510 -0.001 0.000 0.295 4 N CA 1.927 54.976 53.050 -0.001 0.000 1.944 4 N CB -1.465 37.021 38.487 -0.001 0.000 1.313 4 N HN 0.845 nan 8.380 nan 0.000 0.398 5 T N 1.602 116.155 114.554 -0.000 0.000 2.684 5 T HA -0.301 4.049 4.350 0.000 0.000 0.259 5 T C 1.116 175.816 174.700 -0.000 0.000 1.086 5 T CA 2.300 64.400 62.100 -0.000 0.000 1.155 5 T CB -1.714 67.154 68.868 -0.000 0.000 0.848 5 T HN 0.554 nan 8.240 nan 0.000 0.464 6 L N 0.936 122.159 121.223 -0.000 0.000 2.584 6 L HA 0.491 4.831 4.340 0.000 0.000 0.272 6 L C -0.234 176.636 176.870 -0.001 0.000 1.195 6 L CA -0.493 54.346 54.840 -0.001 0.000 0.920 6 L CB -0.034 42.024 42.059 -0.001 0.000 1.173 6 L HN 0.131 nan 8.230 nan 0.000 0.489 7 S N 2.496 118.195 115.700 -0.000 0.000 2.648 7 S HA 0.716 5.186 4.470 0.000 0.000 0.305 7 S C -2.087 172.513 174.600 -0.000 0.000 1.094 7 S CA -0.939 57.261 58.200 -0.000 0.000 0.983 7 S CB 1.537 64.737 63.200 -0.000 0.000 1.101 7 S HN 0.655 nan 8.310 nan 0.000 0.514 8 P HA 0.354 nan 4.420 nan 0.000 0.271 8 P C -0.990 176.310 177.300 -0.000 0.000 1.218 8 P CA -0.372 62.728 63.100 -0.000 0.000 0.780 8 P CB 0.173 31.873 31.700 -0.001 0.000 0.901 9 A N 2.051 124.871 122.820 -0.000 0.000 2.566 9 A HA 0.021 4.341 4.320 0.000 0.000 0.245 9 A C 0.623 178.207 177.584 -0.000 0.000 1.056 9 A CA 0.021 52.058 52.037 -0.000 0.000 0.757 9 A CB -0.433 18.567 19.000 -0.000 0.000 0.979 9 A HN 0.542 nan 8.150 nan 0.000 0.508 10 E N 2.044 122.244 120.200 0.000 0.000 2.752 10 E HA 0.298 4.648 4.350 0.000 0.000 0.241 10 E C 0.878 177.478 176.600 0.000 0.000 1.016 10 E CA 1.460 57.860 56.400 0.000 0.000 0.952 10 E CB -0.644 29.056 29.700 0.000 0.000 0.921 10 E HN 1.798 nan 8.360 nan 0.000 0.515 11 G N 3.110 111.910 108.800 0.000 0.000 2.871 11 G HA2 -0.149 3.811 3.960 0.000 0.000 0.262 11 G HA3 -0.149 3.811 3.960 0.000 0.000 0.262 11 G C 0.275 175.175 174.900 0.000 0.000 1.126 11 G CA 0.430 45.531 45.100 0.000 0.000 1.130 11 G HN 0.737 nan 8.290 nan 0.000 0.549 12 S N -0.304 115.396 115.700 0.000 0.000 4.207 12 S HA 0.304 4.774 4.470 0.000 0.000 0.177 12 S C 0.562 175.162 174.600 -0.000 0.000 0.981 12 S CA 0.561 58.760 58.200 -0.000 0.000 1.097 12 S CB 0.296 63.495 63.200 -0.000 0.000 1.525 12 S HN 0.278 nan 8.310 nan 0.000 0.686 13 K N 3.198 123.598 120.400 -0.000 0.000 2.165 13 K HA 0.183 4.503 4.320 0.000 0.000 0.270 13 K C -0.332 176.268 176.600 -0.000 0.000 1.091 13 K CA -0.059 56.228 56.287 -0.001 0.000 1.019 13 K CB 0.183 32.683 32.500 -0.001 0.000 1.101 13 K HN 0.222 nan 8.250 nan 0.000 0.397 14 K N 2.334 122.733 120.400 -0.000 0.000 3.358 14 K HA -0.001 4.319 4.320 0.000 0.000 0.297 14 K C 0.778 177.378 176.600 -0.000 0.000 1.064 14 K CA 0.344 56.631 56.287 -0.000 0.000 1.144 14 K CB -1.005 31.495 32.500 0.000 0.000 1.289 14 K HN 0.674 nan 8.250 nan 0.000 0.372 15 A N -0.220 122.600 122.820 -0.000 0.000 5.324 15 A HA -0.213 4.107 4.320 0.000 0.000 0.337 15 A C 0.750 178.334 177.584 -0.001 0.000 1.730 15 A CA 1.341 53.377 52.037 -0.001 0.000 0.711 15 A CB -1.587 17.413 19.000 -0.000 0.000 1.434 15 A HN 0.675 nan 8.150 nan 0.000 0.400 16 G N -2.069 106.730 108.800 -0.001 0.000 2.355 16 G HA2 0.618 4.578 3.960 0.000 0.000 0.296 16 G HA3 0.618 4.578 3.960 0.000 0.000 0.296 16 G C -0.691 174.208 174.900 -0.001 0.000 1.507 16 G CA 0.313 45.413 45.100 -0.001 0.000 0.823 16 G HN 1.667 nan 8.290 nan 0.000 0.569 17 K N 0.062 120.461 120.400 -0.002 0.000 2.319 17 K HA 0.516 4.836 4.320 0.000 0.000 0.265 17 K C 0.306 176.905 176.600 -0.003 0.000 1.000 17 K CA -0.339 55.946 56.287 -0.002 0.000 0.943 17 K CB 1.392 33.890 32.500 -0.002 0.000 0.950 17 K HN 0.393 nan 8.250 nan 0.000 0.485 18 R N 0.894 121.392 120.500 -0.003 0.000 2.196 18 R HA 0.220 4.560 4.340 0.000 0.000 0.186 18 R C -0.167 176.130 176.300 -0.005 0.000 1.163 18 R CA -0.186 55.912 56.100 -0.004 0.000 1.146 18 R CB -0.862 29.437 30.300 -0.003 0.000 1.113 18 R HN 0.663 nan 8.270 nan 0.000 0.513 19 L N -0.420 120.800 121.223 -0.005 0.000 0.596 19 L HA -0.172 4.168 4.340 0.000 0.000 0.356 19 L C 0.611 177.475 176.870 -0.009 0.000 1.005 19 L CA 1.182 56.017 54.840 -0.008 0.000 1.223 19 L CB -1.077 40.976 42.059 -0.010 0.000 0.021 19 L HN 0.701 nan 8.230 nan 0.000 0.096 20 G N 1.232 110.025 108.800 -0.012 0.000 2.338 20 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 20 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 20 G C 0.321 175.216 174.900 -0.008 0.000 1.040 20 G CA 0.503 45.596 45.100 -0.012 0.000 1.004 20 G HN 0.619 nan 8.290 nan 0.000 0.509 21 R N -0.140 120.357 120.500 -0.006 0.000 2.701 21 R HA 0.512 4.852 4.340 0.000 0.000 0.281 21 R C 1.041 177.339 176.300 -0.002 0.000 1.367 21 R CA 0.031 56.129 56.100 -0.004 0.000 1.510 21 R CB 0.127 30.425 30.300 -0.003 0.000 1.306 21 R HN 1.752 nan 8.270 nan 0.000 0.682 22 G N 0.655 109.453 108.800 -0.002 0.000 2.804 22 G HA2 -0.315 3.645 3.960 0.000 0.000 0.230 22 G HA3 -0.315 3.645 3.960 0.000 0.000 0.230 22 G C 0.789 175.690 174.900 0.002 0.000 1.386 22 G CA -0.226 44.874 45.100 -0.000 0.000 0.875 22 G HN 0.187 nan 8.290 nan 0.000 0.557 23 I N 1.471 122.043 120.570 0.004 0.000 2.141 23 I HA 0.094 4.264 4.170 0.000 0.000 0.236 23 I C 3.257 179.377 176.117 0.005 0.000 1.071 23 I CA 2.571 63.875 61.300 0.006 0.000 1.345 23 I CB -1.102 36.902 38.000 0.007 0.000 1.066 23 I HN 0.940 nan 8.210 nan 0.000 0.406 24 G N 0.640 109.443 108.800 0.004 0.000 2.663 24 G HA2 -0.399 3.561 3.960 0.000 0.000 0.222 24 G HA3 -0.399 3.561 3.960 0.000 0.000 0.222 24 G C 1.792 176.694 174.900 0.003 0.000 1.146 24 G CA 1.996 47.098 45.100 0.004 0.000 0.764 24 G HN 0.527 nan 8.290 nan 0.000 0.608 25 S N -0.060 115.642 115.700 0.002 0.000 2.407 25 S HA 0.089 4.559 4.470 0.000 0.000 0.235 25 S C 2.288 176.889 174.600 0.003 0.000 1.036 25 S CA 1.815 60.016 58.200 0.002 0.000 1.013 25 S CB -0.635 62.565 63.200 0.000 0.000 0.820 25 S HN 1.938 nan 8.310 nan 0.000 0.476 26 G N 0.456 109.259 108.800 0.004 0.000 2.358 26 G HA2 -0.203 3.757 3.960 0.000 0.000 0.224 26 G HA3 -0.203 3.757 3.960 0.000 0.000 0.224 26 G C 0.107 175.010 174.900 0.006 0.000 1.073 26 G CA 0.131 45.235 45.100 0.006 0.000 0.635 26 G HN 0.546 nan 8.290 nan 0.000 0.509 27 L N 3.237 124.461 121.223 0.003 0.000 3.029 27 L HA 0.601 4.941 4.340 0.000 0.000 0.231 27 L C 1.780 178.648 176.870 -0.002 0.000 1.327 27 L CA 0.244 55.085 54.840 0.001 0.000 1.166 27 L CB 0.054 42.113 42.059 -0.001 0.000 1.532 27 L HN 0.465 nan 8.230 nan 0.000 0.473 28 G N 0.367 109.167 108.800 0.000 0.000 2.394 28 G HA2 -0.003 3.957 3.960 0.000 0.000 0.256 28 G HA3 -0.003 3.957 3.960 0.000 0.000 0.256 28 G C 0.181 175.074 174.900 -0.011 0.000 1.504 28 G CA -0.545 44.553 45.100 -0.003 0.000 1.051 28 G HN 0.560 nan 8.290 nan 0.000 0.550 29 K N -0.914 119.477 120.400 -0.015 0.000 2.580 29 K HA 0.123 4.443 4.320 0.000 0.000 0.278 29 K C 0.306 176.875 176.600 -0.052 0.000 0.960 29 K CA 0.954 57.222 56.287 -0.032 0.000 0.988 29 K CB -0.329 32.152 32.500 -0.032 0.000 0.887 29 K HN 1.421 nan 8.250 nan 0.000 0.509 30 T N -1.327 113.184 114.554 -0.072 0.000 3.247 30 T HA -0.146 4.204 4.350 0.000 0.000 0.434 30 T C 0.512 175.181 174.700 -0.053 0.000 0.770 30 T CA 0.255 62.300 62.100 -0.092 0.000 2.236 30 T CB -2.362 66.398 68.868 -0.180 0.000 1.678 30 T HN 1.280 nan 8.240 nan 0.000 0.645 31 G N 1.800 110.579 108.800 -0.036 0.000 2.388 31 G HA2 0.449 4.409 3.960 0.000 0.000 0.289 31 G HA3 0.449 4.409 3.960 0.000 0.000 0.289 31 G C 1.417 176.308 174.900 -0.015 0.000 0.791 31 G CA 0.196 45.283 45.100 -0.021 0.000 1.619 31 G HN 2.445 nan 8.290 nan 0.000 0.375 32 G N 2.398 111.193 108.800 -0.008 0.000 2.424 32 G HA2 -0.302 3.658 3.960 0.000 0.000 0.294 32 G HA3 -0.302 3.658 3.960 0.000 0.000 0.294 32 G C 0.976 175.878 174.900 0.002 0.000 0.939 32 G CA 0.659 45.761 45.100 0.002 0.000 1.143 32 G HN 1.221 nan 8.290 nan 0.000 0.507 33 R N -0.437 120.059 120.500 -0.006 0.000 2.566 33 R HA 0.507 4.847 4.340 0.000 0.000 0.388 33 R C 1.244 177.548 176.300 0.007 0.000 0.989 33 R CA 0.330 56.428 56.100 -0.004 0.000 1.164 33 R CB 0.063 30.352 30.300 -0.018 0.000 1.459 33 R HN 1.563 nan 8.270 nan 0.000 0.553 34 G N 1.628 110.447 108.800 0.032 0.000 2.539 34 G HA2 -0.311 3.649 3.960 0.000 0.000 0.256 34 G HA3 -0.311 3.649 3.960 0.000 0.000 0.256 34 G C -1.167 173.777 174.900 0.074 0.000 1.233 34 G CA 0.055 45.224 45.100 0.116 0.000 0.936 34 G HN 0.536 nan 8.290 nan 0.000 0.571 35 H N 0.744 119.817 119.070 0.004 0.000 2.689 35 H HA 0.637 5.193 4.556 0.000 0.000 0.346 35 H C 0.576 175.906 175.328 0.003 0.000 1.037 35 H CA 0.106 56.156 56.048 0.003 0.000 1.234 35 H CB 1.679 31.443 29.762 0.003 0.000 1.572 35 H HN 0.955 nan 8.280 nan 0.000 0.524 36 K N 0.890 121.326 120.400 0.060 0.000 2.035 36 K HA -0.036 4.284 4.320 0.000 0.000 0.469 36 K C 0.339 176.959 176.600 0.033 0.000 1.683 36 K CA 1.516 57.826 56.287 0.039 0.000 0.931 36 K CB -0.685 31.848 32.500 0.055 0.000 1.373 36 K HN 1.236 nan 8.250 nan 0.000 0.781 37 G N -0.020 108.795 108.800 0.025 0.000 2.850 37 G HA2 -0.256 3.704 3.960 0.000 0.000 0.686 37 G HA3 -0.256 3.704 3.960 0.000 0.000 0.686 37 G C 0.363 175.268 174.900 0.009 0.000 1.164 37 G CA 0.634 45.746 45.100 0.021 0.000 0.826 37 G HN 0.692 nan 8.290 nan 0.000 0.586 38 Q N 0.369 120.171 119.800 0.003 0.000 2.224 38 Q HA -0.280 4.060 4.340 0.000 0.000 0.213 38 Q C 2.528 178.521 176.000 -0.011 0.000 0.998 38 Q CA 2.183 57.980 55.803 -0.011 0.000 0.895 38 Q CB -0.110 28.615 28.738 -0.020 0.000 0.926 38 Q HN 0.560 nan 8.270 nan 0.000 0.417 39 K N 0.412 120.811 120.400 -0.001 0.000 2.113 39 K HA -0.116 4.204 4.320 0.000 0.000 0.208 39 K C 1.770 178.367 176.600 -0.005 0.000 1.047 39 K CA 1.306 57.593 56.287 0.000 0.000 0.928 39 K CB -0.412 32.095 32.500 0.012 0.000 0.716 39 K HN 0.395 nan 8.250 nan 0.000 0.446 40 S N 0.207 115.903 115.700 -0.007 0.000 2.232 40 S HA 0.285 4.755 4.470 0.000 0.000 0.240 40 S C -0.217 174.372 174.600 -0.019 0.000 1.224 40 S CA -0.724 57.467 58.200 -0.016 0.000 1.019 40 S CB 0.251 63.437 63.200 -0.024 0.000 1.039 40 S HN 0.176 nan 8.310 nan 0.000 0.439 41 R N 0.275 120.762 120.500 -0.022 0.000 1.141 41 R HA -0.105 4.235 4.340 0.000 0.000 0.417 41 R C -0.050 176.238 176.300 -0.021 0.000 1.358 41 R CA 0.620 56.707 56.100 -0.021 0.000 1.340 41 R CB -2.284 28.005 30.300 -0.019 0.000 3.720 41 R HN 1.171 nan 8.270 nan 0.000 0.490 42 S N 0.696 116.384 115.700 -0.020 0.000 2.552 42 S HA 0.339 4.809 4.470 0.000 0.000 0.289 42 S C 1.195 175.782 174.600 -0.021 0.000 1.304 42 S CA 0.594 58.782 58.200 -0.019 0.000 1.063 42 S CB 1.218 64.408 63.200 -0.017 0.000 0.848 42 S HN 2.003 nan 8.310 nan 0.000 0.499 43 G N 2.723 111.510 108.800 -0.021 0.000 2.372 43 G HA2 0.041 4.001 3.960 0.000 0.000 0.297 43 G HA3 0.041 4.001 3.960 0.000 0.000 0.297 43 G C 0.329 175.211 174.900 -0.029 0.000 1.005 43 G CA -0.096 44.989 45.100 -0.024 0.000 1.173 43 G HN 1.477 nan 8.290 nan 0.000 0.511 44 G N -0.859 107.925 108.800 -0.027 0.000 2.415 44 G HA2 0.993 4.953 3.960 0.000 0.000 0.327 44 G HA3 0.993 4.953 3.960 0.000 0.000 0.327 44 G C 0.229 175.110 174.900 -0.033 0.000 1.182 44 G CA -0.024 45.057 45.100 -0.031 0.000 0.924 44 G HN 1.997 nan 8.290 nan 0.000 0.470 45 G N -0.177 108.595 108.800 -0.047 0.000 2.760 45 G HA2 0.429 4.389 3.960 0.000 0.000 0.540 45 G HA3 0.429 4.389 3.960 0.000 0.000 0.540 45 G C -0.243 174.604 174.900 -0.088 0.000 1.476 45 G CA -0.226 44.846 45.100 -0.046 0.000 0.949 45 G HN 1.873 nan 8.290 nan 0.000 0.633 46 V N 0.779 120.621 119.914 -0.120 0.000 3.332 46 V HA 0.586 4.706 4.120 0.000 0.000 0.305 46 V C 1.419 177.426 176.094 -0.144 0.000 1.114 46 V CA 0.544 62.686 62.300 -0.263 0.000 1.194 46 V CB 0.283 31.900 31.823 -0.342 0.000 1.027 46 V HN 1.387 nan 8.190 nan 0.000 0.492 47 R N 2.553 122.948 120.500 -0.176 0.000 3.038 47 R HA 0.387 4.727 4.340 0.000 0.000 0.263 47 R C -0.014 176.327 176.300 0.068 0.000 1.208 47 R CA -0.613 55.468 56.100 -0.032 0.000 1.116 47 R CB 0.044 30.341 30.300 -0.005 0.000 1.045 47 R HN 0.747 nan 8.270 nan 0.000 0.549 48 R N -1.195 119.346 120.500 0.069 0.000 2.457 48 R HA 0.338 4.678 4.340 0.000 0.000 0.284 48 R C 0.722 177.101 176.300 0.133 0.000 1.024 48 R CA 0.386 56.528 56.100 0.071 0.000 1.025 48 R CB 1.197 31.497 30.300 0.000 0.000 1.063 48 R HN 0.931 nan 8.270 nan 0.000 0.493 49 G N 1.684 110.575 108.800 0.153 0.000 2.302 49 G HA2 -0.351 3.609 3.960 0.000 0.000 0.263 49 G HA3 -0.351 3.609 3.960 0.000 0.000 0.263 49 G C 0.054 175.157 174.900 0.338 0.000 0.995 49 G CA 0.249 45.516 45.100 0.279 0.000 0.622 49 G HN 0.587 nan 8.290 nan 0.000 0.538 50 F N 3.333 123.373 119.950 0.149 0.000 2.506 50 F HA 0.413 4.940 4.527 0.000 0.000 0.353 50 F C 0.867 176.708 175.800 0.070 0.000 1.194 50 F CA 0.078 58.140 58.000 0.104 0.000 1.048 50 F CB 0.019 39.061 39.000 0.070 0.000 1.160 50 F HN 0.284 nan 8.300 nan 0.000 0.598 51 E N 5.547 125.630 120.200 -0.194 0.000 2.028 51 E HA 0.373 4.723 4.350 0.000 0.000 0.275 51 E C 1.050 177.461 176.600 -0.314 0.000 1.171 51 E CA 0.084 56.397 56.400 -0.145 0.000 1.186 51 E CB -0.115 29.528 29.700 -0.095 0.000 1.256 51 E HN 0.948 nan 8.360 nan 0.000 0.474 52 G N 1.717 110.331 108.800 -0.311 0.000 2.564 52 G HA2 -0.390 3.570 3.960 0.000 0.000 0.273 52 G HA3 -0.390 3.570 3.960 0.000 0.000 0.273 52 G C 0.858 175.350 174.900 -0.680 0.000 1.242 52 G CA -0.322 44.628 45.100 -0.250 0.000 0.951 52 G HN 0.558 nan 8.290 nan 0.000 0.564 53 G N -0.038 108.586 108.800 -0.295 0.000 2.411 53 G HA2 0.317 4.277 3.960 0.000 0.000 0.213 53 G HA3 0.317 4.277 3.960 0.000 0.000 0.213 53 G C 1.043 175.793 174.900 -0.251 0.000 1.166 53 G CA 1.371 46.319 45.100 -0.254 0.000 0.802 53 G HN 1.413 nan 8.290 nan 0.000 0.533 54 Q N -0.161 119.525 119.800 -0.190 0.000 2.379 54 Q HA 0.079 4.419 4.340 0.000 0.000 0.320 54 Q C 0.299 176.186 176.000 -0.188 0.000 1.153 54 Q CA -0.313 55.400 55.803 -0.151 0.000 0.993 54 Q CB 0.279 28.948 28.738 -0.115 0.000 1.265 54 Q HN 0.183 nan 8.270 nan 0.000 0.423 55 M N 3.438 122.949 119.600 -0.148 0.000 2.248 55 M HA 0.077 4.557 4.480 0.000 0.000 0.343 55 M C -2.206 173.973 176.300 -0.201 0.000 1.243 55 M CA -0.666 54.534 55.300 -0.167 0.000 1.025 55 M CB 0.514 33.037 32.600 -0.128 0.000 1.759 55 M HN 0.616 nan 8.290 nan 0.000 0.452 56 P HA -0.025 nan 4.420 nan 0.000 0.300 56 P C 0.050 177.205 177.300 -0.241 0.000 1.294 56 P CA -0.292 62.623 63.100 -0.308 0.000 0.757 56 P CB 0.352 31.665 31.700 -0.645 0.000 1.377 57 L N -0.969 120.147 121.223 -0.178 0.000 2.467 57 L HA 0.132 4.472 4.340 0.000 0.000 0.213 57 L C 1.766 178.617 176.870 -0.033 0.000 1.053 57 L CA 0.859 55.665 54.840 -0.057 0.000 0.847 57 L CB -1.331 40.751 42.059 0.039 0.000 1.075 57 L HN 0.344 nan 8.230 nan 0.000 0.479 58 Y N -1.984 118.324 120.300 0.014 0.000 2.553 58 Y HA 0.336 4.886 4.550 0.000 0.000 0.303 58 Y C 1.596 177.507 175.900 0.018 0.000 1.194 58 Y CA 0.033 58.146 58.100 0.021 0.000 1.305 58 Y CB -0.537 37.934 38.460 0.019 0.000 1.045 58 Y HN -0.002 nan 8.280 nan 0.000 0.514 59 R N -0.095 120.159 120.500 -0.409 0.000 2.544 59 R HA 0.249 4.589 4.340 0.000 0.000 0.303 59 R C 1.389 177.589 176.300 -0.168 0.000 0.939 59 R CA 0.056 55.961 56.100 -0.324 0.000 1.102 59 R CB 0.248 30.234 30.300 -0.523 0.000 1.440 59 R HN 0.347 nan 8.270 nan 0.000 0.532 60 R N -0.179 120.243 120.500 -0.129 0.000 2.225 60 R HA 0.211 4.551 4.340 0.000 0.000 0.194 60 R C -0.279 176.007 176.300 -0.024 0.000 0.957 60 R CA 0.261 56.317 56.100 -0.073 0.000 1.042 60 R CB 0.512 30.770 30.300 -0.071 0.000 1.004 60 R HN -0.162 nan 8.270 nan 0.000 0.509 61 L N 1.869 123.094 121.223 0.004 0.000 2.307 61 L HA 0.390 4.730 4.340 0.000 0.000 0.282 61 L C -1.880 175.033 176.870 0.071 0.000 1.051 61 L CA -2.017 52.849 54.840 0.043 0.000 0.804 61 L CB 0.729 42.830 42.059 0.071 0.000 1.197 61 L HN -0.035 nan 8.230 nan 0.000 0.431 62 P HA 0.141 nan 4.420 nan 0.000 0.272 62 P C -1.146 176.260 177.300 0.178 0.000 1.243 62 P CA -0.312 62.850 63.100 0.103 0.000 0.803 62 P CB 0.292 32.046 31.700 0.090 0.000 0.974 63 K N 0.769 121.270 120.400 0.168 0.000 2.413 63 K HA 0.469 4.789 4.320 0.000 0.000 0.257 63 K C -1.093 175.632 176.600 0.207 0.000 0.946 63 K CA -0.640 55.740 56.287 0.155 0.000 0.823 63 K CB 0.899 33.427 32.500 0.048 0.000 1.109 63 K HN 0.393 nan 8.250 nan 0.000 0.427 64 F N 0.662 120.639 119.950 0.045 0.000 2.308 64 F HA 0.564 5.091 4.527 0.000 0.000 0.370 64 F C 0.387 176.231 175.800 0.073 0.000 1.100 64 F CA -0.921 57.113 58.000 0.055 0.000 1.108 64 F CB 1.085 40.115 39.000 0.051 0.000 1.293 64 F HN 0.642 nan 8.300 nan 0.000 0.478 65 G N 2.422 111.259 108.800 0.062 0.000 2.630 65 G HA2 0.511 4.471 3.960 0.000 0.000 0.223 65 G HA3 0.511 4.471 3.960 0.000 0.000 0.223 65 G C -0.987 174.038 174.900 0.209 0.000 1.434 65 G CA -0.759 44.364 45.100 0.038 0.000 1.057 65 G HN 0.925 nan 8.290 nan 0.000 0.570 66 F N -0.076 119.867 119.950 -0.013 0.000 2.157 66 F HA -0.073 4.454 4.527 0.000 0.000 0.523 66 F C -0.177 175.624 175.800 0.001 0.000 1.291 66 F CA -0.217 57.786 58.000 0.006 0.000 1.676 66 F CB -1.384 37.632 39.000 0.028 0.000 2.685 66 F HN 1.012 nan 8.300 nan 0.000 0.723 67 T N 3.279 117.720 114.554 -0.189 0.000 2.841 67 T HA 0.621 4.971 4.350 0.000 0.000 0.283 67 T C 0.993 175.469 174.700 -0.373 0.000 1.000 67 T CA -0.099 61.821 62.100 -0.300 0.000 0.977 67 T CB 1.633 70.433 68.868 -0.113 0.000 0.979 67 T HN 1.639 nan 8.240 nan 0.000 0.446 68 S N 2.779 118.274 115.700 -0.340 0.000 2.320 68 S HA -0.406 4.064 4.470 0.000 0.000 0.320 68 S C 1.542 176.072 174.600 -0.117 0.000 1.090 68 S CA 1.566 59.629 58.200 -0.229 0.000 1.631 68 S CB -1.002 62.124 63.200 -0.123 0.000 1.389 68 S HN 0.986 nan 8.310 nan 0.000 0.474 69 R N 0.641 121.109 120.500 -0.054 0.000 3.989 69 R HA -0.144 4.196 4.340 0.000 0.000 0.377 69 R C 0.914 177.233 176.300 0.032 0.000 1.158 69 R CA 1.713 57.812 56.100 -0.001 0.000 1.035 69 R CB -1.730 28.584 30.300 0.024 0.000 1.557 69 R HN 0.863 nan 8.270 nan 0.000 0.551 70 K N -2.365 118.053 120.400 0.031 0.000 2.645 70 K HA 0.284 4.604 4.320 0.000 0.000 0.203 70 K C 1.386 178.051 176.600 0.108 0.000 1.653 70 K CA 0.643 56.990 56.287 0.101 0.000 1.138 70 K CB 0.155 32.712 32.500 0.096 0.000 1.515 70 K HN 0.067 nan 8.250 nan 0.000 0.592 71 A N 1.062 123.905 122.820 0.039 0.000 1.968 71 A HA 0.120 4.440 4.320 0.000 0.000 0.217 71 A C 2.124 179.727 177.584 0.030 0.000 1.169 71 A CA 1.428 53.486 52.037 0.035 0.000 0.638 71 A CB -0.441 18.555 19.000 -0.008 0.000 0.812 71 A HN 0.343 nan 8.150 nan 0.000 0.446 72 A N 0.372 123.199 122.820 0.013 0.000 2.070 72 A HA -0.022 4.298 4.320 0.000 0.000 0.220 72 A C 1.926 179.508 177.584 -0.003 0.000 1.159 72 A CA 1.476 53.513 52.037 -0.000 0.000 0.656 72 A CB -0.676 18.319 19.000 -0.009 0.000 0.800 72 A HN 1.025 nan 8.150 nan 0.000 0.453 73 I N -5.648 114.929 120.570 0.010 0.000 4.181 73 I HA 0.208 4.378 4.170 0.000 0.000 0.331 73 I C -0.086 176.027 176.117 -0.005 0.000 1.312 73 I CA 0.105 61.379 61.300 -0.043 0.000 1.146 73 I CB 0.318 38.253 38.000 -0.108 0.000 1.074 73 I HN -0.090 nan 8.210 nan 0.000 0.402 74 T N 3.605 118.229 114.554 0.118 0.000 2.794 74 T HA 0.658 5.008 4.350 0.000 0.000 0.304 74 T C 0.370 175.125 174.700 0.092 0.000 0.973 74 T CA -0.202 62.017 62.100 0.199 0.000 0.972 74 T CB 0.873 69.870 68.868 0.215 0.000 0.952 74 T HN 0.428 nan 8.240 nan 0.000 0.509 75 A N 3.079 125.941 122.820 0.070 0.000 2.239 75 A HA 0.705 5.025 4.320 0.000 0.000 0.303 75 A C 0.152 177.760 177.584 0.041 0.000 1.114 75 A CA -0.742 51.318 52.037 0.038 0.000 0.871 75 A CB 0.662 19.672 19.000 0.016 0.000 1.201 75 A HN 0.746 nan 8.150 nan 0.000 0.506 76 E N 0.570 120.785 120.200 0.025 0.000 2.373 76 E HA 0.481 4.831 4.350 0.000 0.000 0.251 76 E C -1.235 175.374 176.600 0.016 0.000 0.923 76 E CA -0.339 56.074 56.400 0.022 0.000 0.798 76 E CB 0.572 30.282 29.700 0.017 0.000 1.303 76 E HN 0.555 nan 8.360 nan 0.000 0.412 77 I N 2.552 123.132 120.570 0.017 0.000 3.156 77 I HA 0.446 4.616 4.170 0.000 0.000 0.306 77 I C 0.560 176.684 176.117 0.010 0.000 1.048 77 I CA -0.690 60.617 61.300 0.012 0.000 1.207 77 I CB 0.871 38.879 38.000 0.013 0.000 1.456 77 I HN 0.425 nan 8.210 nan 0.000 0.616 78 R N 1.272 121.777 120.500 0.008 0.000 2.808 78 R HA 0.430 4.770 4.340 0.000 0.000 0.272 78 R C 0.440 176.743 176.300 0.006 0.000 0.995 78 R CA -0.911 55.193 56.100 0.007 0.000 0.917 78 R CB 1.644 31.947 30.300 0.005 0.000 1.217 78 R HN 0.495 nan 8.270 nan 0.000 0.471 79 L N 0.885 122.112 121.223 0.006 0.000 2.013 79 L HA -0.290 4.050 4.340 0.000 0.000 0.212 79 L C 2.389 179.262 176.870 0.004 0.000 1.073 79 L CA 2.304 57.147 54.840 0.005 0.000 0.753 79 L CB -0.444 41.617 42.059 0.004 0.000 0.890 79 L HN 0.876 nan 8.230 nan 0.000 0.432 80 S N -0.569 115.133 115.700 0.004 0.000 2.372 80 S HA -0.236 4.234 4.470 0.000 0.000 0.227 80 S C 1.312 175.914 174.600 0.003 0.000 1.044 80 S CA 1.576 59.777 58.200 0.003 0.000 1.050 80 S CB -0.606 62.596 63.200 0.002 0.000 0.901 80 S HN 0.417 nan 8.310 nan 0.000 0.447 81 D N 2.060 122.461 120.400 0.003 0.000 1.711 81 D HA 0.121 4.761 4.640 0.000 0.000 0.300 81 D C 1.741 178.043 176.300 0.003 0.000 1.097 81 D CA 0.834 54.835 54.000 0.003 0.000 0.964 81 D CB -0.925 39.877 40.800 0.003 0.000 1.518 81 D HN 0.294 nan 8.370 nan 0.000 0.541 82 L N 0.177 121.403 121.223 0.004 0.000 4.318 82 L HA -0.397 3.943 4.340 0.000 0.000 0.053 82 L C 2.057 178.929 176.870 0.003 0.000 3.708 82 L CA 2.712 57.554 54.840 0.004 0.000 1.241 82 L CB -1.911 40.151 42.059 0.005 0.000 3.179 82 L HN 0.350 nan 8.230 nan 0.000 0.854 83 A N -1.385 121.436 122.820 0.003 0.000 2.131 83 A HA -0.244 4.076 4.320 0.000 0.000 0.220 83 A C 2.063 179.648 177.584 0.002 0.000 1.158 83 A CA 2.116 54.154 52.037 0.002 0.000 0.665 83 A CB -0.656 18.346 19.000 0.002 0.000 0.795 83 A HN 0.549 nan 8.150 nan 0.000 0.460 84 K N -0.289 120.112 120.400 0.002 0.000 2.515 84 K HA 0.003 4.323 4.320 0.000 0.000 0.196 84 K C 1.149 177.749 176.600 0.000 0.000 1.038 84 K CA 0.766 57.053 56.287 0.001 0.000 0.967 84 K CB -0.225 32.276 32.500 0.001 0.000 0.780 84 K HN 0.232 nan 8.250 nan 0.000 0.483 85 V N 1.557 121.472 119.914 0.001 0.000 3.541 85 V HA -0.073 4.047 4.120 0.000 0.000 0.272 85 V C -0.676 175.418 176.094 -0.000 0.000 1.215 85 V CA 0.655 62.955 62.300 0.000 0.000 1.176 85 V CB -1.286 30.537 31.823 0.001 0.000 0.854 85 V HN 0.541 nan 8.190 nan 0.000 0.496 86 E N 0.024 120.224 120.200 -0.000 0.000 4.675 86 E HA 0.073 4.423 4.350 0.000 0.000 0.163 86 E C 0.112 176.712 176.600 -0.000 0.000 1.720 86 E CA 1.241 57.641 56.400 -0.000 0.000 1.052 86 E CB -1.240 28.460 29.700 -0.001 0.000 1.047 86 E HN 1.312 nan 8.360 nan 0.000 0.344 87 G N 0.959 109.759 108.800 0.000 0.000 2.548 87 G HA2 0.226 4.186 3.960 0.000 0.000 0.208 87 G HA3 0.226 4.186 3.960 0.000 0.000 0.208 87 G C 0.621 175.521 174.900 0.001 0.000 1.308 87 G CA -0.153 44.948 45.100 0.001 0.000 0.924 87 G HN 1.182 nan 8.290 nan 0.000 0.540 88 G N -1.864 106.937 108.800 0.001 0.000 2.531 88 G HA2 0.633 4.593 3.960 0.000 0.000 0.253 88 G HA3 0.633 4.593 3.960 0.000 0.000 0.253 88 G C 1.051 175.953 174.900 0.002 0.000 1.439 88 G CA 0.939 46.040 45.100 0.002 0.000 1.056 88 G HN 2.414 nan 8.290 nan 0.000 0.555 89 V N -1.369 118.547 119.914 0.003 0.000 5.239 89 V HA -0.182 3.938 4.120 0.000 0.000 0.368 89 V C 0.084 176.180 176.094 0.004 0.000 0.692 89 V CA 0.274 62.577 62.300 0.004 0.000 1.396 89 V CB -0.644 31.181 31.823 0.004 0.000 1.652 89 V HN 0.679 nan 8.190 nan 0.000 0.463 90 V N 8.088 128.005 119.914 0.005 0.000 2.153 90 V HA 0.246 4.366 4.120 0.000 0.000 0.250 90 V C 0.831 176.929 176.094 0.007 0.000 1.334 90 V CA 0.000 62.303 62.300 0.006 0.000 1.249 90 V CB 0.417 32.245 31.823 0.007 0.000 1.371 90 V HN 0.904 nan 8.190 nan 0.000 0.498 91 D N 1.704 122.107 120.400 0.005 0.000 2.369 91 D HA 0.125 4.765 4.640 0.000 0.000 0.241 91 D C 1.499 177.803 176.300 0.006 0.000 1.271 91 D CA -0.177 53.827 54.000 0.006 0.000 0.942 91 D CB 1.191 41.993 40.800 0.003 0.000 1.129 91 D HN 0.310 nan 8.370 nan 0.000 0.476 92 L N 0.321 121.549 121.223 0.007 0.000 1.990 92 L HA -0.181 4.159 4.340 0.000 0.000 0.213 92 L C 1.535 178.400 176.870 -0.008 0.000 1.072 92 L CA 1.196 56.038 54.840 0.004 0.000 0.755 92 L CB -1.000 41.061 42.059 0.002 0.000 0.889 92 L HN 0.329 nan 8.230 nan 0.000 0.432 93 N N -0.683 118.011 118.700 -0.011 0.000 2.483 93 N HA 0.057 4.797 4.740 0.000 0.000 0.278 93 N C 0.889 176.394 175.510 -0.009 0.000 1.355 93 N CA 0.570 53.611 53.050 -0.015 0.000 0.896 93 N CB -0.518 37.959 38.487 -0.016 0.000 1.100 93 N HN 0.283 nan 8.380 nan 0.000 0.460 94 T N 0.230 114.779 114.554 -0.009 0.000 12.532 94 T HA -0.251 4.099 4.350 0.000 0.000 0.419 94 T C 1.560 176.256 174.700 -0.006 0.000 1.444 94 T CA 2.176 64.273 62.100 -0.006 0.000 2.384 94 T CB -1.500 67.366 68.868 -0.003 0.000 2.842 94 T HN 0.428 nan 8.240 nan 0.000 0.787 95 L N 1.511 122.731 121.223 -0.005 0.000 2.043 95 L HA -0.140 4.200 4.340 0.000 0.000 0.212 95 L C 2.651 179.516 176.870 -0.008 0.000 1.075 95 L CA 2.206 57.043 54.840 -0.005 0.000 0.752 95 L CB -0.542 41.515 42.059 -0.003 0.000 0.891 95 L HN 0.378 nan 8.230 nan 0.000 0.432 96 K N 0.118 120.510 120.400 -0.013 0.000 1.991 96 K HA -0.193 4.127 4.320 0.000 0.000 0.212 96 K C 2.198 178.790 176.600 -0.013 0.000 1.049 96 K CA 1.648 57.925 56.287 -0.016 0.000 0.932 96 K CB -0.513 31.973 32.500 -0.022 0.000 0.717 96 K HN 0.310 nan 8.250 nan 0.000 0.441 97 A N 1.194 124.007 122.820 -0.012 0.000 2.125 97 A HA -0.055 4.265 4.320 0.000 0.000 0.219 97 A C 2.008 179.587 177.584 -0.007 0.000 1.156 97 A CA 1.589 53.621 52.037 -0.009 0.000 0.671 97 A CB -0.458 18.537 19.000 -0.008 0.000 0.794 97 A HN 0.365 nan 8.150 nan 0.000 0.459 98 A N 0.543 123.359 122.820 -0.007 0.000 2.327 98 A HA 0.308 4.628 4.320 0.000 0.000 0.228 98 A C 0.651 178.232 177.584 -0.005 0.000 1.275 98 A CA 0.407 52.441 52.037 -0.005 0.000 0.875 98 A CB -1.276 17.722 19.000 -0.004 0.000 0.925 98 A HN 1.228 nan 8.150 nan 0.000 0.493 99 N N -1.797 116.899 118.700 -0.007 0.000 2.699 99 N HA -0.215 4.525 4.740 0.000 0.000 0.256 99 N C -0.167 175.339 175.510 -0.006 0.000 0.993 99 N CA 1.268 54.313 53.050 -0.007 0.000 0.759 99 N CB -1.868 36.616 38.487 -0.006 0.000 0.906 99 N HN 0.486 nan 8.380 nan 0.000 0.541 100 I N -2.140 118.426 120.570 -0.006 0.000 4.453 100 I HA 0.338 4.508 4.170 0.000 0.000 0.342 100 I C 0.194 176.308 176.117 -0.005 0.000 1.341 100 I CA -0.210 61.087 61.300 -0.004 0.000 1.217 100 I CB 0.431 38.429 38.000 -0.002 0.000 1.545 100 I HN 0.350 nan 8.210 nan 0.000 0.557 101 I N -0.069 120.496 120.570 -0.009 0.000 4.147 101 I HA 0.482 4.652 4.170 0.000 0.000 0.278 101 I C 0.734 176.841 176.117 -0.018 0.000 1.133 101 I CA 1.029 62.322 61.300 -0.011 0.000 1.317 101 I CB 0.112 38.104 38.000 -0.013 0.000 1.688 101 I HN 0.069 nan 8.210 nan 0.000 0.432 102 G N 1.805 110.593 108.800 -0.021 0.000 3.069 102 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 102 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 102 G C 0.261 175.139 174.900 -0.036 0.000 1.161 102 G CA -0.275 44.810 45.100 -0.026 0.000 0.804 102 G HN 0.017 nan 8.290 nan 0.000 0.608 103 I N 1.535 122.084 120.570 -0.034 0.000 2.110 103 I HA -0.307 3.863 4.170 0.000 0.000 0.226 103 I C 3.013 179.095 176.117 -0.058 0.000 1.001 103 I CA 2.423 63.698 61.300 -0.041 0.000 1.309 103 I CB -0.587 37.392 38.000 -0.034 0.000 1.022 103 I HN 0.664 nan 8.210 nan 0.000 0.384 104 Q N 0.499 120.266 119.800 -0.056 0.000 2.250 104 Q HA -0.205 4.135 4.340 0.000 0.000 0.215 104 Q C 0.842 176.777 176.000 -0.108 0.000 1.002 104 Q CA 1.115 56.876 55.803 -0.070 0.000 0.910 104 Q CB -0.963 27.743 28.738 -0.053 0.000 0.939 104 Q HN 0.440 nan 8.270 nan 0.000 0.416 105 I N 1.771 122.281 120.570 -0.100 0.000 2.919 105 I HA -0.192 3.978 4.170 0.000 0.000 0.303 105 I C 1.435 177.412 176.117 -0.232 0.000 1.221 105 I CA 1.137 62.356 61.300 -0.134 0.000 1.444 105 I CB 0.017 37.969 38.000 -0.081 0.000 1.331 105 I HN 0.315 nan 8.210 nan 0.000 0.572 106 E N 3.956 123.896 120.200 -0.434 0.000 2.441 106 E HA 0.173 4.523 4.350 0.000 0.000 0.212 106 E C -0.665 175.484 176.600 -0.751 0.000 0.840 106 E CA 0.258 56.224 56.400 -0.723 0.000 1.143 106 E CB 0.584 29.567 29.700 -1.195 0.000 1.153 106 E HN 0.440 nan 8.360 nan 0.000 0.539 107 F N 0.560 120.509 119.950 -0.002 0.000 2.611 107 F HA 0.781 5.308 4.527 0.000 0.000 0.324 107 F C -0.210 175.588 175.800 -0.003 0.000 1.061 107 F CA -1.435 56.564 58.000 -0.002 0.000 0.954 107 F CB 1.733 40.733 39.000 -0.001 0.000 1.301 107 F HN -0.180 nan 8.300 nan 0.000 0.482 108 A N 1.035 123.970 122.820 0.193 0.000 2.599 108 A HA 0.678 4.998 4.320 0.000 0.000 0.294 108 A C -1.751 175.878 177.584 0.075 0.000 1.055 108 A CA -0.950 51.147 52.037 0.101 0.000 0.683 108 A CB 1.899 20.933 19.000 0.056 0.000 1.278 108 A HN 0.505 nan 8.150 nan 0.000 0.412 109 K N 1.088 121.519 120.400 0.051 0.000 2.164 109 K HA 0.537 4.857 4.320 0.000 0.000 0.258 109 K C 1.015 177.630 176.600 0.025 0.000 0.951 109 K CA -0.529 55.779 56.287 0.034 0.000 0.844 109 K CB 1.902 34.417 32.500 0.027 0.000 1.099 109 K HN 0.449 nan 8.250 nan 0.000 0.435 110 V N 2.475 122.401 119.914 0.020 0.000 2.221 110 V HA -0.162 3.958 4.120 0.000 0.000 0.240 110 V C 0.762 176.863 176.094 0.013 0.000 1.041 110 V CA 0.892 63.202 62.300 0.015 0.000 0.991 110 V CB -0.482 31.349 31.823 0.013 0.000 0.634 110 V HN 0.730 nan 8.190 nan 0.000 0.450 111 I N -0.604 119.972 120.570 0.011 0.000 8.987 111 I HA -0.175 3.995 4.170 0.000 0.000 0.126 111 I C -0.431 175.691 176.117 0.007 0.000 1.864 111 I CA 0.287 61.593 61.300 0.009 0.000 2.042 111 I CB -1.123 36.883 38.000 0.010 0.000 3.930 111 I HN 0.477 nan 8.210 nan 0.000 0.170 112 L N 2.665 123.892 121.223 0.006 0.000 2.265 112 L HA 0.792 5.132 4.340 0.000 0.000 0.288 112 L C 0.811 177.683 176.870 0.005 0.000 1.058 112 L CA -0.068 54.776 54.840 0.005 0.000 0.809 112 L CB 1.483 43.544 42.059 0.004 0.000 1.179 112 L HN 0.800 nan 8.230 nan 0.000 0.429 113 A N 2.727 125.550 122.820 0.005 0.000 2.211 113 A HA 0.706 5.026 4.320 0.000 0.000 0.208 113 A C 1.203 178.789 177.584 0.003 0.000 1.250 113 A CA 0.605 52.645 52.037 0.004 0.000 0.935 113 A CB 0.390 19.393 19.000 0.004 0.000 0.982 113 A HN 1.115 nan 8.150 nan 0.000 0.490 114 G N -0.455 108.347 108.800 0.003 0.000 2.313 114 G HA2 0.093 4.053 3.960 0.000 0.000 0.098 114 G HA3 0.093 4.053 3.960 0.000 0.000 0.098 114 G C -0.417 174.484 174.900 0.003 0.000 1.736 114 G CA 0.023 45.125 45.100 0.003 0.000 1.073 114 G HN 0.267 nan 8.290 nan 0.000 0.293 115 E N -0.309 119.893 120.200 0.003 0.000 2.494 115 E HA 0.465 4.815 4.350 0.000 0.000 0.262 115 E C 0.869 177.471 176.600 0.003 0.000 1.294 115 E CA 1.223 57.625 56.400 0.002 0.000 1.062 115 E CB 1.673 31.374 29.700 0.002 0.000 0.982 115 E HN 1.195 nan 8.360 nan 0.000 0.495 116 V N -1.885 118.030 119.914 0.003 0.000 4.689 116 V HA -0.212 3.908 4.120 0.000 0.000 0.158 116 V C 0.985 177.080 176.094 0.003 0.000 1.405 116 V CA 1.323 63.625 62.300 0.003 0.000 0.791 116 V CB -0.802 31.023 31.823 0.003 0.000 0.887 116 V HN 0.838 nan 8.190 nan 0.000 0.618 117 T N 1.282 115.837 114.554 0.002 0.000 4.794 117 T HA -0.450 3.900 4.350 0.000 0.000 0.176 117 T C 1.095 175.796 174.700 0.002 0.000 1.722 117 T CA 3.285 65.386 62.100 0.002 0.000 1.133 117 T CB -2.094 66.775 68.868 0.002 0.000 1.246 117 T HN 1.806 nan 8.240 nan 0.000 0.507 118 T N 5.399 119.954 114.554 0.002 0.000 2.866 118 T HA 0.241 4.591 4.350 0.000 0.000 0.293 118 T C -2.690 172.011 174.700 0.002 0.000 1.005 118 T CA -1.226 60.875 62.100 0.002 0.000 1.162 118 T CB 0.071 68.940 68.868 0.002 0.000 0.968 118 T HN 0.192 nan 8.240 nan 0.000 0.530 119 P HA 0.293 nan 4.420 nan 0.000 0.267 119 P C -0.895 176.407 177.300 0.003 0.000 1.205 119 P CA -0.250 62.852 63.100 0.003 0.000 0.765 119 P CB 0.658 32.359 31.700 0.002 0.000 0.828 120 V N 1.857 121.773 119.914 0.003 0.000 3.160 120 V HA 0.686 4.806 4.120 0.000 0.000 0.310 120 V C -0.166 175.931 176.094 0.004 0.000 1.181 120 V CA -0.805 61.497 62.300 0.004 0.000 1.047 120 V CB 2.448 34.273 31.823 0.004 0.000 1.068 120 V HN 0.554 nan 8.190 nan 0.000 0.441 121 T N -0.702 113.855 114.554 0.005 0.000 2.864 121 T HA 0.637 4.987 4.350 0.000 0.000 0.299 121 T C -0.619 174.085 174.700 0.007 0.000 1.011 121 T CA -0.616 61.487 62.100 0.006 0.000 0.975 121 T CB 0.855 69.726 68.868 0.005 0.000 0.962 121 T HN 0.911 nan 8.240 nan 0.000 0.448 122 V N 1.813 121.732 119.914 0.008 0.000 2.530 122 V HA 0.624 4.744 4.120 0.000 0.000 0.282 122 V C 0.447 176.548 176.094 0.012 0.000 1.048 122 V CA -0.870 61.436 62.300 0.010 0.000 0.997 122 V CB 0.661 32.491 31.823 0.012 0.000 0.987 122 V HN 0.912 nan 8.190 nan 0.000 0.477 123 R N 3.342 123.850 120.500 0.013 0.000 2.409 123 R HA 0.530 4.870 4.340 0.000 0.000 0.313 123 R C 0.637 176.948 176.300 0.020 0.000 0.953 123 R CA 0.283 56.392 56.100 0.014 0.000 0.849 123 R CB 1.185 31.492 30.300 0.011 0.000 1.171 123 R HN 1.500 nan 8.270 nan 0.000 0.458 124 G N 4.077 112.892 108.800 0.025 0.000 2.324 124 G HA2 -0.235 3.725 3.960 0.000 0.000 0.292 124 G HA3 -0.235 3.725 3.960 0.000 0.000 0.292 124 G C -0.505 174.424 174.900 0.047 0.000 1.079 124 G CA 0.196 45.317 45.100 0.036 0.000 1.026 124 G HN 0.458 nan 8.290 nan 0.000 0.506 125 L N -1.641 119.607 121.223 0.042 0.000 2.506 125 L HA 0.623 4.963 4.340 0.000 0.000 0.257 125 L C 0.473 177.366 176.870 0.038 0.000 0.964 125 L CA -1.444 53.425 54.840 0.048 0.000 0.836 125 L CB 1.815 43.897 42.059 0.038 0.000 1.384 125 L HN 0.145 nan 8.230 nan 0.000 0.410 126 R N 0.511 121.036 120.500 0.041 0.000 2.637 126 R HA 0.719 5.059 4.340 0.000 0.000 0.269 126 R C -0.843 175.469 176.300 0.019 0.000 1.089 126 R CA -0.232 55.883 56.100 0.024 0.000 1.177 126 R CB 1.372 31.683 30.300 0.018 0.000 1.091 126 R HN 0.370 nan 8.270 nan 0.000 0.540 127 V N 0.343 120.264 119.914 0.012 0.000 3.098 127 V HA 0.382 4.502 4.120 0.000 0.000 0.294 127 V C -1.022 175.075 176.094 0.006 0.000 1.351 127 V CA -0.537 61.769 62.300 0.010 0.000 0.999 127 V CB 2.444 34.273 31.823 0.010 0.000 1.104 127 V HN 0.976 nan 8.190 nan 0.000 0.438 128 T N 2.143 116.701 114.554 0.006 0.000 2.909 128 T HA 0.393 4.743 4.350 0.000 0.000 0.289 128 T C 0.784 175.486 174.700 0.003 0.000 1.005 128 T CA 0.042 62.144 62.100 0.004 0.000 1.084 128 T CB 1.288 70.158 68.868 0.004 0.000 0.975 128 T HN 0.994 nan 8.240 nan 0.000 0.509 129 K N 1.183 121.585 120.400 0.002 0.000 2.585 129 K HA 0.161 4.481 4.320 0.000 0.000 0.194 129 K C 1.516 178.117 176.600 0.002 0.000 1.037 129 K CA 1.002 57.290 56.287 0.002 0.000 0.964 129 K CB -0.441 32.060 32.500 0.001 0.000 0.787 129 K HN 0.715 nan 8.250 nan 0.000 0.488 130 G N -0.794 108.007 108.800 0.003 0.000 3.159 130 G HA2 0.304 4.264 3.960 0.000 0.000 0.232 130 G HA3 0.304 4.264 3.960 0.000 0.000 0.232 130 G C 1.131 176.033 174.900 0.004 0.000 1.116 130 G CA 0.129 45.231 45.100 0.003 0.000 0.767 130 G HN 0.396 nan 8.290 nan 0.000 0.547 131 A N 1.302 124.124 122.820 0.004 0.000 1.999 131 A HA 0.228 4.548 4.320 0.000 0.000 0.200 131 A C 2.165 179.752 177.584 0.005 0.000 1.363 131 A CA 0.855 52.895 52.037 0.005 0.000 0.844 131 A CB -0.142 18.862 19.000 0.006 0.000 0.954 131 A HN 0.252 nan 8.150 nan 0.000 0.481 132 R N 0.110 120.613 120.500 0.005 0.000 2.237 132 R HA 0.118 4.458 4.340 0.000 0.000 0.219 132 R C 1.770 178.073 176.300 0.004 0.000 1.080 132 R CA 1.314 57.416 56.100 0.005 0.000 0.995 132 R CB -0.340 29.962 30.300 0.005 0.000 0.875 132 R HN 0.315 nan 8.270 nan 0.000 0.462 133 A N 2.100 124.922 122.820 0.003 0.000 1.835 133 A HA 0.243 4.563 4.320 0.000 0.000 0.213 133 A C 1.633 179.219 177.584 0.003 0.000 1.210 133 A CA 0.738 52.776 52.037 0.003 0.000 0.605 133 A CB -0.628 18.373 19.000 0.003 0.000 0.860 133 A HN 0.443 nan 8.150 nan 0.000 0.447 134 A N -0.477 122.345 122.820 0.003 0.000 2.981 134 A HA 0.534 4.854 4.320 0.000 0.000 0.280 134 A C 0.510 178.096 177.584 0.004 0.000 1.797 134 A CA 0.790 52.829 52.037 0.003 0.000 1.456 134 A CB -0.850 18.152 19.000 0.003 0.000 1.057 134 A HN 1.160 nan 8.150 nan 0.000 0.602 135 I N -1.371 119.201 120.570 0.003 0.000 4.180 135 I HA -0.112 4.058 4.170 0.000 0.000 0.262 135 I C 1.324 177.443 176.117 0.003 0.000 1.038 135 I CA 0.297 61.599 61.300 0.004 0.000 1.452 135 I CB -0.788 37.215 38.000 0.004 0.000 2.218 135 I HN 0.447 nan 8.210 nan 0.000 0.506 136 E N 2.049 122.251 120.200 0.003 0.000 2.160 136 E HA -0.158 4.192 4.350 0.000 0.000 0.195 136 E C 1.953 178.555 176.600 0.003 0.000 0.991 136 E CA 1.581 57.982 56.400 0.003 0.000 0.810 136 E CB -0.076 29.626 29.700 0.003 0.000 0.742 136 E HN 0.651 nan 8.360 nan 0.000 0.466 137 A N 1.649 124.470 122.820 0.003 0.000 1.841 137 A HA -0.034 4.286 4.320 0.000 0.000 0.214 137 A C 2.294 179.879 177.584 0.002 0.000 1.195 137 A CA 1.492 53.530 52.037 0.002 0.000 0.611 137 A CB -0.608 18.393 19.000 0.002 0.000 0.835 137 A HN 0.267 nan 8.150 nan 0.000 0.443 138 A N -0.902 121.919 122.820 0.002 0.000 2.258 138 A HA 0.443 4.763 4.320 0.000 0.000 0.206 138 A C 1.219 178.804 177.584 0.002 0.000 1.222 138 A CA 1.009 53.048 52.037 0.002 0.000 0.822 138 A CB -1.636 17.366 19.000 0.002 0.000 0.804 138 A HN 2.210 nan 8.150 nan 0.000 0.483 139 G N -2.420 106.381 108.800 0.002 0.000 3.172 139 G HA2 0.484 4.444 3.960 0.000 0.000 0.686 139 G HA3 0.484 4.444 3.960 0.000 0.000 0.686 139 G C 0.125 175.027 174.900 0.003 0.000 1.009 139 G CA -0.348 44.753 45.100 0.003 0.000 0.787 139 G HN 2.203 nan 8.290 nan 0.000 0.559 140 G N 0.479 109.281 108.800 0.003 0.000 2.313 140 G HA2 0.709 4.669 3.960 0.000 0.000 0.296 140 G HA3 0.709 4.669 3.960 0.000 0.000 0.296 140 G C -1.331 173.572 174.900 0.004 0.000 1.356 140 G CA -0.072 45.030 45.100 0.004 0.000 0.833 140 G HN 0.886 nan 8.290 nan 0.000 0.552 141 K N -0.570 119.833 120.400 0.005 0.000 2.542 141 K HA 0.553 4.873 4.320 0.000 0.000 0.259 141 K C -1.408 175.196 176.600 0.006 0.000 0.932 141 K CA -0.817 55.473 56.287 0.005 0.000 0.820 141 K CB 2.360 34.863 32.500 0.005 0.000 1.345 141 K HN 0.315 nan 8.250 nan 0.000 0.432 142 I N 3.694 124.268 120.570 0.006 0.000 2.428 142 I HA 0.047 4.217 4.170 0.000 0.000 0.296 142 I C 1.507 177.629 176.117 0.009 0.000 0.985 142 I CA -0.133 61.172 61.300 0.008 0.000 1.260 142 I CB 1.349 39.353 38.000 0.007 0.000 1.389 142 I HN 0.664 nan 8.210 nan 0.000 0.484 143 E N 4.968 125.174 120.200 0.011 0.000 1.964 143 E HA -0.119 4.231 4.350 0.000 0.000 0.203 143 E C 0.429 177.036 176.600 0.011 0.000 0.952 143 E CA 0.519 56.927 56.400 0.012 0.000 0.892 143 E CB -0.474 29.236 29.700 0.016 0.000 0.831 143 E HN 0.581 nan 8.360 nan 0.000 0.548 144 E N 0.000 120.208 120.200 0.014 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.407 56.400 0.012 0.000 0.976 144 E CB 0.000 29.705 29.700 0.008 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440