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 3lz7_1_A DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINLLEH HH 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 0.000 176.688 176.870 -0.303 0.000 1.165 2 L CA 0.000 54.540 54.840 -0.501 0.000 0.813 2 L CB 0.000 41.537 42.059 -0.870 0.000 0.961 3 W N 2.394 123.764 121.300 0.116 0.000 2.190 3 W HA 0.338 5.002 4.660 0.006 0.000 0.330 3 W C 1.225 177.799 176.519 0.092 0.000 1.299 3 W CA -0.357 57.070 57.345 0.136 0.000 1.215 3 W CB 0.415 30.002 29.460 0.212 0.000 1.147 3 W HN -0.138 nan 8.180 nan 0.000 0.563 4 K N 1.621 122.224 120.400 0.338 0.000 2.391 4 K HA 0.140 4.458 4.320 -0.003 0.000 0.197 4 K C 0.100 176.803 176.600 0.172 0.000 1.087 4 K CA 0.214 56.618 56.287 0.195 0.000 1.012 4 K CB 0.542 33.126 32.500 0.139 0.000 0.925 4 K HN 0.424 nan 8.250 nan 0.000 0.547 5 K N 1.911 122.443 120.400 0.219 0.000 2.123 5 K HA 0.206 4.524 4.320 -0.003 0.000 0.259 5 K C -0.007 176.713 176.600 0.201 0.000 0.960 5 K CA -0.391 55.994 56.287 0.164 0.000 0.872 5 K CB 1.585 34.156 32.500 0.119 0.000 1.079 5 K HN -0.047 nan 8.250 nan 0.000 0.440 6 T N -0.389 114.220 114.554 0.091 0.000 2.875 6 T HA 0.664 5.012 4.350 -0.003 0.000 0.284 6 T C -0.318 174.383 174.700 0.001 0.000 0.995 6 T CA -0.693 61.379 62.100 -0.047 0.000 1.060 6 T CB 0.022 68.853 68.868 -0.062 0.000 0.967 6 T HN 0.530 nan 8.240 nan 0.000 0.476 7 F N -1.276 118.538 119.950 -0.226 0.000 2.741 7 F HA 0.748 5.269 4.527 -0.009 0.000 0.311 7 F C -0.692 174.952 175.800 -0.259 0.000 1.149 7 F CA -1.138 56.706 58.000 -0.260 0.000 0.930 7 F CB 1.049 39.826 39.000 -0.371 0.000 1.312 7 F HN 0.827 nan 8.300 nan 0.000 0.450 8 T N -0.312 114.253 114.554 0.019 0.000 2.924 8 T HA 0.448 4.796 4.350 -0.003 0.000 0.291 8 T C 0.388 175.161 174.700 0.121 0.000 1.045 8 T CA -0.790 61.326 62.100 0.025 0.000 1.015 8 T CB 1.736 70.612 68.868 0.012 0.000 1.103 8 T HN 0.675 nan 8.240 nan 0.000 0.496 9 L N 1.064 122.379 121.223 0.152 0.000 2.051 9 L HA -0.079 4.260 4.340 -0.003 0.000 0.214 9 L C 2.709 179.608 176.870 0.049 0.000 1.076 9 L CA 2.022 56.931 54.840 0.114 0.000 0.758 9 L CB -1.316 40.833 42.059 0.149 0.000 0.890 9 L HN 1.010 nan 8.230 nan 0.000 0.433 10 E N -0.633 119.594 120.200 0.044 0.000 2.110 10 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 10 E C 1.893 178.496 176.600 0.005 0.000 0.988 10 E CA 1.494 57.907 56.400 0.021 0.000 0.804 10 E CB -0.013 29.698 29.700 0.019 0.000 0.745 10 E HN 0.648 nan 8.360 nan 0.000 0.458 11 N N -0.140 118.564 118.700 0.007 0.000 2.216 11 N HA -0.061 4.677 4.740 -0.003 0.000 0.183 11 N C 2.014 177.505 175.510 -0.032 0.000 1.017 11 N CA 0.526 53.571 53.050 -0.008 0.000 0.861 11 N CB 0.079 38.566 38.487 0.001 0.000 0.986 11 N HN 0.126 nan 8.380 nan 0.000 0.428 12 L N 1.112 122.307 121.223 -0.046 0.000 2.017 12 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 12 L C 1.915 178.739 176.870 -0.076 0.000 1.073 12 L CA 0.977 55.755 54.840 -0.104 0.000 0.745 12 L CB -0.502 41.451 42.059 -0.177 0.000 0.894 12 L HN 0.273 nan 8.230 nan 0.000 0.432 13 N N -0.195 118.477 118.700 -0.046 0.000 2.223 13 N HA -0.228 4.510 4.740 -0.003 0.000 0.185 13 N C 1.901 177.393 175.510 -0.029 0.000 1.016 13 N CA 1.160 54.190 53.050 -0.033 0.000 0.863 13 N CB -0.095 38.384 38.487 -0.014 0.000 0.983 13 N HN 0.328 nan 8.380 nan 0.000 0.429 14 Q N 1.039 120.823 119.800 -0.027 0.000 2.079 14 Q HA -0.020 4.318 4.340 -0.003 0.000 0.200 14 Q C 1.969 177.950 176.000 -0.032 0.000 0.974 14 Q CA 0.864 56.652 55.803 -0.024 0.000 0.840 14 Q CB -0.407 28.320 28.738 -0.019 0.000 0.898 14 Q HN 0.212 nan 8.270 nan 0.000 0.430 15 L N -0.449 120.748 121.223 -0.043 0.000 2.083 15 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 15 L C 1.851 178.690 176.870 -0.051 0.000 1.083 15 L CA 1.633 56.442 54.840 -0.051 0.000 0.752 15 L CB -0.579 41.438 42.059 -0.070 0.000 0.899 15 L HN 0.385 nan 8.230 nan 0.000 0.433 16 C N -0.515 118.753 119.300 -0.052 0.000 2.562 16 C HA 0.124 4.582 4.460 -0.003 0.000 0.266 16 C C 1.686 176.657 174.990 -0.030 0.000 1.382 16 C CA 0.138 59.128 59.018 -0.047 0.000 1.742 16 C CB -1.831 25.877 27.740 -0.053 0.000 1.812 16 C HN 0.673 nan 8.230 nan 0.000 0.559 17 S N 1.364 117.049 115.700 -0.025 0.000 2.584 17 S HA 0.150 4.618 4.470 -0.003 0.000 0.270 17 S C 0.419 175.010 174.600 -0.015 0.000 1.346 17 S CA 0.055 58.246 58.200 -0.015 0.000 1.018 17 S CB 0.056 63.249 63.200 -0.012 0.000 0.899 17 S HN 0.523 nan 8.310 nan 0.000 0.542 18 N N -0.178 118.518 118.700 -0.006 0.000 2.738 18 N HA -0.202 4.536 4.740 -0.003 0.000 0.249 18 N C -0.411 175.085 175.510 -0.024 0.000 1.047 18 N CA 1.032 54.075 53.050 -0.013 0.000 0.707 18 N CB -1.573 36.903 38.487 -0.019 0.000 0.937 18 N HN 1.160 nan 8.380 nan 0.000 0.545 19 S N -2.753 112.938 115.700 -0.015 0.000 2.688 19 S HA 0.829 5.298 4.470 -0.003 0.000 0.275 19 S C 1.200 175.799 174.600 -0.001 0.000 1.175 19 S CA -0.232 57.953 58.200 -0.025 0.000 0.818 19 S CB 0.886 64.069 63.200 -0.028 0.000 1.157 19 S HN 0.435 nan 8.310 nan 0.000 0.482 20 A N 0.653 123.467 122.820 -0.010 0.000 1.978 20 A HA 0.032 4.350 4.320 -0.003 0.000 0.220 20 A C 2.012 179.624 177.584 0.047 0.000 1.170 20 A CA 2.117 54.171 52.037 0.028 0.000 0.636 20 A CB -1.435 17.566 19.000 0.001 0.000 0.810 20 A HN 0.937 nan 8.150 nan 0.000 0.448 21 V N 0.868 120.789 119.914 0.011 0.000 2.237 21 V HA -0.275 3.843 4.120 -0.003 0.000 0.245 21 V C 3.008 179.107 176.094 0.007 0.000 1.046 21 V CA 2.524 64.823 62.300 -0.003 0.000 1.007 21 V CB -1.214 30.595 31.823 -0.024 0.000 0.638 21 V HN 0.804 nan 8.190 nan 0.000 0.445 22 S N -0.285 115.425 115.700 0.016 0.000 2.382 22 S HA -0.304 4.164 4.470 -0.003 0.000 0.228 22 S C 1.950 176.578 174.600 0.046 0.000 1.027 22 S CA 1.788 60.000 58.200 0.020 0.000 0.991 22 S CB -0.793 62.419 63.200 0.019 0.000 0.823 22 S HN 0.732 nan 8.310 nan 0.000 0.469 23 H N 1.477 120.524 119.070 -0.037 0.000 2.422 23 H HA 0.162 4.713 4.556 -0.008 0.000 0.298 23 H C 1.435 176.731 175.328 -0.054 0.000 1.098 23 H CA 1.556 57.580 56.048 -0.040 0.000 1.315 23 H CB -0.330 29.409 29.762 -0.039 0.000 1.382 23 H HN 0.399 nan 8.280 nan 0.000 0.523 24 L N -1.155 120.035 121.223 -0.055 0.000 2.628 24 L HA 0.216 4.554 4.340 -0.003 0.000 0.229 24 L C 1.537 178.342 176.870 -0.108 0.000 1.137 24 L CA 0.437 55.204 54.840 -0.121 0.000 0.909 24 L CB 0.338 42.360 42.059 -0.061 0.000 1.137 24 L HN 0.564 nan 8.230 nan 0.000 0.470 25 G N 0.851 109.601 108.800 -0.084 0.000 2.148 25 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.254 25 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.254 25 G C 0.331 175.208 174.900 -0.038 0.000 0.981 25 G CA -0.139 44.923 45.100 -0.064 0.000 0.670 25 G HN 0.306 nan 8.290 nan 0.000 0.528 26 I N 0.713 121.265 120.570 -0.031 0.000 2.618 26 I HA 0.320 4.488 4.170 -0.003 0.000 0.284 26 I C 0.630 176.738 176.117 -0.015 0.000 1.146 26 I CA 0.420 61.708 61.300 -0.020 0.000 1.425 26 I CB 1.010 38.998 38.000 -0.020 0.000 1.383 26 I HN 0.226 nan 8.210 nan 0.000 0.562 27 E N 6.288 126.484 120.200 -0.006 0.000 2.224 27 E HA 0.364 4.712 4.350 -0.003 0.000 0.265 27 E C -1.026 175.579 176.600 0.008 0.000 0.878 27 E CA -0.896 55.505 56.400 0.000 0.000 0.759 27 E CB 1.287 30.992 29.700 0.008 0.000 1.164 27 E HN 0.327 nan 8.360 nan 0.000 0.414 28 I N 3.874 124.443 120.570 -0.002 0.000 2.517 28 I HA 0.003 4.171 4.170 -0.003 0.000 0.285 28 I C 1.229 177.376 176.117 0.050 0.000 1.106 28 I CA 0.504 61.806 61.300 0.005 0.000 1.402 28 I CB 0.418 38.389 38.000 -0.048 0.000 1.399 28 I HN 0.597 nan 8.210 nan 0.000 0.535 29 S N 3.777 119.533 115.700 0.093 0.000 2.619 29 S HA 0.638 5.106 4.470 -0.003 0.000 0.238 29 S C 0.486 175.180 174.600 0.157 0.000 1.068 29 S CA 0.256 58.523 58.200 0.111 0.000 0.926 29 S CB 0.849 64.108 63.200 0.098 0.000 0.864 29 S HN 0.829 nan 8.310 nan 0.000 0.493 30 A N 0.834 123.789 122.820 0.225 0.000 2.599 30 A HA 0.690 5.008 4.320 -0.003 0.000 0.294 30 A C -1.499 176.243 177.584 0.263 0.000 1.055 30 A CA -0.908 51.272 52.037 0.238 0.000 0.683 30 A CB 0.636 19.831 19.000 0.326 0.000 1.278 30 A HN 1.067 nan 8.150 nan 0.000 0.412 31 F N -0.648 119.190 119.950 -0.186 0.000 2.645 31 F HA 0.921 5.444 4.527 -0.006 0.000 0.310 31 F C 0.157 175.379 175.800 -0.964 0.000 1.102 31 F CA -0.183 57.472 58.000 -0.575 0.000 0.952 31 F CB 1.068 39.946 39.000 -0.204 0.000 1.326 31 F HN 1.092 nan 8.300 nan 0.000 0.456 32 G N 0.427 108.421 108.800 -1.343 0.000 3.262 32 G HA2 0.330 4.288 3.960 -0.003 0.000 0.229 32 G HA3 0.330 4.288 3.960 -0.003 0.000 0.229 32 G C -0.240 174.617 174.900 -0.072 0.000 1.280 32 G CA -0.615 43.980 45.100 -0.842 0.000 0.951 32 G HN 0.737 nan 8.290 nan 0.000 0.589 33 E N -0.101 120.070 120.200 -0.048 0.000 2.150 33 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 33 E C 0.368 176.834 176.600 -0.224 0.000 0.985 33 E CA 1.553 57.951 56.400 -0.004 0.000 0.814 33 E CB 0.218 29.919 29.700 0.001 0.000 0.752 33 E HN 0.548 nan 8.360 nan 0.000 0.466 34 D N -1.657 118.666 120.400 -0.129 0.000 2.740 34 D HA 0.006 4.644 4.640 -0.003 0.000 0.305 34 D C -0.277 176.155 176.300 0.220 0.000 1.583 34 D CA -0.430 53.482 54.000 -0.147 0.000 0.790 34 D CB -0.874 39.889 40.800 -0.060 0.000 1.187 34 D HN 0.174 nan 8.370 nan 0.000 0.447 35 W N -0.098 121.414 121.300 0.353 0.000 3.137 35 W HA 0.731 5.389 4.660 -0.004 0.000 0.324 35 W C -2.158 174.738 176.519 0.628 0.000 1.253 35 W CA -1.351 56.261 57.345 0.445 0.000 1.183 35 W CB 0.637 30.262 29.460 0.274 0.000 1.424 35 W HN -0.118 nan 8.180 nan 0.000 0.566 36 I N 1.027 122.057 120.570 0.767 0.000 2.802 36 I HA 0.453 4.621 4.170 -0.003 0.000 0.298 36 I C -1.160 175.256 176.117 0.498 0.000 1.176 36 I CA -0.489 61.102 61.300 0.485 0.000 1.025 36 I CB 2.753 40.835 38.000 0.137 0.000 1.243 36 I HN 0.577 nan 8.210 nan 0.000 0.424 37 E N 4.655 125.113 120.200 0.430 0.000 2.312 37 E HA 0.791 5.139 4.350 -0.003 0.000 0.267 37 E C -1.419 175.281 176.600 0.167 0.000 0.894 37 E CA -1.054 55.535 56.400 0.315 0.000 0.773 37 E CB 2.307 32.234 29.700 0.379 0.000 1.241 37 E HN 0.642 nan 8.360 nan 0.000 0.432 38 A N 1.176 124.060 122.820 0.107 0.000 2.435 38 A HA 0.716 5.035 4.320 -0.003 0.000 0.304 38 A C -0.299 177.316 177.584 0.053 0.000 1.064 38 A CA -0.611 51.461 52.037 0.058 0.000 0.727 38 A CB 1.545 20.556 19.000 0.018 0.000 1.284 38 A HN 0.592 nan 8.150 nan 0.000 0.415 42 V N 2.213 122.115 119.914 -0.019 0.000 2.304 42 V HA 0.578 4.696 4.120 -0.003 0.000 0.269 42 V C -0.213 175.870 176.094 -0.017 0.000 1.036 42 V CA 0.126 62.416 62.300 -0.016 0.000 0.840 42 V CB 0.300 32.124 31.823 0.001 0.000 1.036 42 V HN 0.894 nan 8.190 nan 0.000 0.466 43 D N 1.149 121.523 120.400 -0.044 0.000 2.921 43 D HA 0.163 4.801 4.640 -0.003 0.000 0.329 43 D C 1.188 177.450 176.300 -0.062 0.000 1.293 43 D CA -0.432 53.549 54.000 -0.032 0.000 0.964 43 D CB 0.325 41.105 40.800 -0.033 0.000 1.435 43 D HN 0.323 nan 8.370 nan 0.000 0.548 44 H N -0.076 118.980 119.070 -0.024 0.000 2.489 44 H HA -0.009 4.545 4.556 -0.004 0.000 0.295 44 H C 1.037 176.338 175.328 -0.045 0.000 1.082 44 H CA 1.182 57.212 56.048 -0.029 0.000 1.295 44 H CB 0.005 29.750 29.762 -0.029 0.000 1.380 44 H HN 0.287 nan 8.280 nan 0.000 0.548 45 R N 0.915 120.994 120.500 -0.702 0.000 2.189 45 R HA 0.016 4.354 4.340 -0.003 0.000 0.218 45 R C 0.854 177.007 176.300 -0.245 0.000 1.074 45 R CA 1.228 57.027 56.100 -0.501 0.000 0.991 45 R CB 0.248 30.224 30.300 -0.539 0.000 0.883 45 R HN 0.550 nan 8.270 nan 0.000 0.457 49 P HA 0.083 nan 4.420 nan 0.000 0.242 49 P C -0.601 176.341 177.300 -0.597 0.000 1.198 49 P CA 0.895 63.735 63.100 -0.434 0.000 0.756 49 P CB -0.072 31.250 31.700 -0.629 0.000 0.911 50 F N -1.436 118.515 119.950 0.001 0.000 2.805 50 F HA 0.438 4.964 4.527 -0.003 0.000 0.317 50 F C 1.560 177.359 175.800 -0.003 0.000 1.146 50 F CA -0.485 57.513 58.000 -0.004 0.000 1.265 50 F CB -0.110 38.882 39.000 -0.013 0.000 0.992 50 F HN -0.030 nan 8.300 nan 0.000 0.511 51 G N 0.693 109.569 108.800 0.127 0.000 2.143 51 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.249 51 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.249 51 G C -0.110 174.829 174.900 0.065 0.000 0.981 51 G CA 0.161 45.314 45.100 0.088 0.000 0.665 51 G HN 0.633 nan 8.290 nan 0.000 0.528 52 V N -2.246 117.704 119.914 0.060 0.000 2.769 52 V HA 0.870 4.988 4.120 -0.003 0.000 0.312 52 V C 0.707 176.812 176.094 0.020 0.000 1.061 52 V CA -1.452 60.868 62.300 0.032 0.000 0.931 52 V CB 1.919 33.756 31.823 0.023 0.000 1.010 52 V HN 1.096 nan 8.190 nan 0.000 0.433 53 L N 4.035 125.266 121.223 0.014 0.000 2.667 53 L HA 0.116 4.454 4.340 -0.003 0.000 0.278 53 L C 0.510 177.390 176.870 0.016 0.000 1.217 53 L CA 0.950 55.802 54.840 0.020 0.000 0.935 53 L CB -0.684 41.382 42.059 0.012 0.000 1.193 53 L HN 1.018 nan 8.230 nan 0.000 0.493 54 H N 4.609 123.645 119.070 -0.058 0.000 3.026 54 H HA 0.050 4.605 4.556 -0.002 0.000 0.289 54 H C 1.192 176.453 175.328 -0.111 0.000 1.022 54 H CA 0.798 56.801 56.048 -0.075 0.000 1.477 54 H CB 1.029 30.758 29.762 -0.055 0.000 1.510 54 H HN 0.876 nan 8.280 nan 0.000 0.535 55 G N 3.776 112.456 108.800 -0.200 0.000 2.442 55 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.219 55 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.219 55 G C 1.694 176.633 174.900 0.066 0.000 1.141 55 G CA 0.567 45.438 45.100 -0.383 0.000 0.763 55 G HN 0.703 nan 8.290 nan 0.000 0.554 56 G N 0.166 109.166 108.800 0.333 0.000 2.432 56 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.219 56 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.219 56 G C 1.687 176.690 174.900 0.172 0.000 1.135 56 G CA 1.057 46.349 45.100 0.320 0.000 0.767 56 G HN 0.335 nan 8.290 nan 0.000 0.550 57 V N 1.099 121.099 119.914 0.142 0.000 2.667 57 V HA -0.133 3.985 4.120 -0.003 0.000 0.252 57 V C 3.023 179.149 176.094 0.053 0.000 1.065 57 V CA 1.899 64.202 62.300 0.004 0.000 1.083 57 V CB -0.167 31.619 31.823 -0.062 0.000 0.692 57 V HN 0.350 nan 8.190 nan 0.000 0.468 58 S N 0.298 116.059 115.700 0.101 0.000 2.370 58 S HA -0.181 4.287 4.470 -0.003 0.000 0.226 58 S C 2.025 176.690 174.600 0.109 0.000 1.033 58 S CA 1.586 59.851 58.200 0.108 0.000 1.011 58 S CB -0.274 63.021 63.200 0.158 0.000 0.852 58 S HN 0.428 nan 8.310 nan 0.000 0.457 59 V N 2.122 122.120 119.914 0.140 0.000 2.427 59 V HA -0.170 3.948 4.120 -0.003 0.000 0.248 59 V C 2.674 178.801 176.094 0.055 0.000 1.051 59 V CA 1.478 63.838 62.300 0.100 0.000 1.048 59 V CB -1.346 30.545 31.823 0.115 0.000 0.666 59 V HN 0.540 nan 8.190 nan 0.000 0.456 60 A N 0.165 123.010 122.820 0.042 0.000 1.917 60 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 60 A C 2.186 179.774 177.584 0.006 0.000 1.182 60 A CA 2.290 54.335 52.037 0.013 0.000 0.633 60 A CB -0.590 18.406 19.000 -0.005 0.000 0.819 60 A HN 0.469 nan 8.150 nan 0.000 0.448 61 L N -0.408 120.824 121.223 0.015 0.000 2.056 61 L HA -0.018 4.321 4.340 -0.003 0.000 0.207 61 L C 2.650 179.525 176.870 0.009 0.000 1.078 61 L CA 2.191 57.036 54.840 0.010 0.000 0.749 61 L CB -0.878 41.193 42.059 0.020 0.000 0.901 61 L HN 0.336 nan 8.230 nan 0.000 0.433 62 A N -0.635 122.200 122.820 0.025 0.000 1.877 62 A HA -0.271 4.047 4.320 -0.003 0.000 0.216 62 A C 2.326 179.911 177.584 0.002 0.000 1.186 62 A CA 1.777 53.829 52.037 0.025 0.000 0.620 62 A CB -0.771 18.254 19.000 0.042 0.000 0.822 62 A HN 0.613 nan 8.150 nan 0.000 0.443 63 E N -0.775 119.425 120.200 -0.000 0.000 2.106 63 E HA -0.134 4.214 4.350 -0.003 0.000 0.192 63 E C 1.925 178.494 176.600 -0.052 0.000 0.984 63 E CA 1.642 58.032 56.400 -0.018 0.000 0.806 63 E CB -0.215 29.481 29.700 -0.006 0.000 0.750 63 E HN 0.538 nan 8.360 nan 0.000 0.458 64 T N 0.857 115.383 114.554 -0.047 0.000 2.674 64 T HA -0.169 4.179 4.350 -0.003 0.000 0.265 64 T C 1.769 176.404 174.700 -0.107 0.000 1.039 64 T CA 1.379 63.438 62.100 -0.069 0.000 1.150 64 T CB -0.249 68.588 68.868 -0.051 0.000 0.864 64 T HN 0.177 nan 8.240 nan 0.000 0.427 65 I N 1.243 121.758 120.570 -0.092 0.000 2.500 65 I HA 0.148 4.316 4.170 -0.003 0.000 0.252 65 I C 2.355 178.340 176.117 -0.219 0.000 1.142 65 I CA 0.776 62.004 61.300 -0.119 0.000 1.451 65 I CB -0.763 37.213 38.000 -0.040 0.000 1.093 65 I HN 0.235 nan 8.210 nan 0.000 0.430 66 G N -0.724 107.948 108.800 -0.214 0.000 2.402 66 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 66 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 66 G C 1.642 176.207 174.900 -0.558 0.000 1.162 66 G CA 0.850 45.710 45.100 -0.400 0.000 0.777 66 G HN 0.450 nan 8.290 nan 0.000 0.539 67 S N 0.431 115.948 115.700 -0.305 0.000 2.355 67 S HA -0.077 4.391 4.470 -0.003 0.000 0.222 67 S C 2.157 176.593 174.600 -0.273 0.000 1.031 67 S CA 0.979 59.033 58.200 -0.243 0.000 0.993 67 S CB -0.358 62.761 63.200 -0.135 0.000 0.859 67 S HN 0.227 nan 8.310 nan 0.000 0.453 68 L N 2.378 123.438 121.223 -0.273 0.000 1.971 68 L HA -0.142 4.196 4.340 -0.003 0.000 0.215 68 L C 2.454 179.098 176.870 -0.376 0.000 1.072 68 L CA 2.148 56.809 54.840 -0.298 0.000 0.758 68 L CB -1.269 40.616 42.059 -0.290 0.000 0.889 68 L HN 0.263 nan 8.230 nan 0.000 0.433 69 A N -0.603 121.928 122.820 -0.482 0.000 1.892 69 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 69 A C 2.362 179.710 177.584 -0.394 0.000 1.188 69 A CA 2.044 53.770 52.037 -0.518 0.000 0.631 69 A CB -1.734 16.688 19.000 -0.963 0.000 0.822 69 A HN 0.590 nan 8.150 nan 0.000 0.447 70 G N -1.372 107.070 108.800 -0.598 0.000 2.422 70 G HA2 -0.179 3.780 3.960 -0.003 0.000 0.218 70 G HA3 -0.179 3.780 3.960 -0.003 0.000 0.218 70 G C 1.904 176.856 174.900 0.087 0.000 1.146 70 G CA 1.491 46.579 45.100 -0.020 0.000 0.769 70 G HN 0.574 nan 8.290 nan 0.000 0.547 71 S N -0.155 115.517 115.700 -0.046 0.000 2.387 71 S HA 0.069 4.537 4.470 -0.003 0.000 0.226 71 S C 2.327 176.933 174.600 0.011 0.000 1.026 71 S CA 0.561 58.748 58.200 -0.021 0.000 0.972 71 S CB -0.210 62.939 63.200 -0.085 0.000 0.814 71 S HN 0.319 nan 8.310 nan 0.000 0.477 72 L N 0.625 121.834 121.223 -0.024 0.000 2.376 72 L HA 0.005 4.343 4.340 -0.003 0.000 0.219 72 L C 1.860 178.934 176.870 0.341 0.000 1.133 72 L CA 0.353 55.212 54.840 0.033 0.000 0.816 72 L CB -0.440 41.419 42.059 -0.333 0.000 0.933 72 L HN 0.424 nan 8.230 nan 0.000 0.449 73 C N -0.088 119.429 119.300 0.362 0.000 2.626 73 C HA 0.276 4.734 4.460 -0.003 0.000 0.266 73 C C 0.982 176.093 174.990 0.201 0.000 1.317 73 C CA -0.466 58.750 59.018 0.330 0.000 1.716 73 C CB -1.245 26.720 27.740 0.375 0.000 1.819 73 C HN 0.204 nan 8.230 nan 0.000 0.578 74 L N 0.611 121.931 121.223 0.162 0.000 2.342 74 L HA 0.377 4.715 4.340 -0.003 0.000 0.271 74 L C 0.041 176.964 176.870 0.089 0.000 1.008 74 L CA -0.392 54.512 54.840 0.108 0.000 0.818 74 L CB 1.284 43.395 42.059 0.087 0.000 1.296 74 L HN 0.148 nan 8.230 nan 0.000 0.427 75 E N 1.524 121.766 120.200 0.069 0.000 2.408 75 E HA 0.048 4.396 4.350 -0.003 0.000 0.259 75 E C -0.566 176.059 176.600 0.042 0.000 1.110 75 E CA -0.533 55.900 56.400 0.056 0.000 0.929 75 E CB 0.505 30.231 29.700 0.044 0.000 0.971 75 E HN 0.343 nan 8.360 nan 0.000 0.438 76 E N 0.435 120.656 120.200 0.035 0.000 2.502 76 E HA -0.033 4.315 4.350 -0.003 0.000 0.261 76 E C 0.874 177.484 176.600 0.017 0.000 0.974 76 E CA 1.105 57.518 56.400 0.021 0.000 0.936 76 E CB 0.685 30.395 29.700 0.017 0.000 0.926 76 E HN 0.871 nan 8.360 nan 0.000 0.459 77 G N 2.884 111.691 108.800 0.012 0.000 2.194 77 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.236 77 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.236 77 G C 0.183 175.092 174.900 0.016 0.000 0.987 77 G CA 0.270 45.376 45.100 0.011 0.000 0.635 77 G HN 0.409 nan 8.290 nan 0.000 0.520 78 K N -0.216 120.197 120.400 0.021 0.000 2.385 78 K HA 0.780 5.098 4.320 -0.003 0.000 0.248 78 K C -0.419 176.195 176.600 0.024 0.000 0.955 78 K CA -0.224 56.079 56.287 0.026 0.000 0.816 78 K CB 2.524 35.044 32.500 0.034 0.000 1.250 78 K HN 0.134 nan 8.250 nan 0.000 0.434 79 T N -0.411 114.158 114.554 0.025 0.000 2.626 79 T HA 0.573 4.922 4.350 -0.003 0.000 0.299 79 T C -1.640 173.076 174.700 0.027 0.000 1.181 79 T CA -0.582 61.528 62.100 0.017 0.000 1.053 79 T CB 1.291 70.158 68.868 -0.003 0.000 1.566 79 T HN 0.404 nan 8.240 nan 0.000 0.486 80 V N -0.635 119.288 119.914 0.016 0.000 3.074 80 V HA 1.006 5.124 4.120 -0.003 0.000 0.314 80 V C -1.195 174.907 176.094 0.013 0.000 1.117 80 V CA -0.737 61.579 62.300 0.027 0.000 1.014 80 V CB 1.645 33.490 31.823 0.036 0.000 1.057 80 V HN 0.675 nan 8.190 nan 0.000 0.438 81 V N 0.944 120.871 119.914 0.023 0.000 2.623 81 V HA 0.724 4.843 4.120 -0.003 0.000 0.304 81 V C 0.738 176.845 176.094 0.022 0.000 1.054 81 V CA 0.079 62.389 62.300 0.016 0.000 0.882 81 V CB 1.726 33.562 31.823 0.022 0.000 1.002 81 V HN 1.366 nan 8.190 nan 0.000 0.424 82 G N 3.319 112.126 108.800 0.012 0.000 2.343 82 G HA2 0.399 4.357 3.960 -0.003 0.000 0.254 82 G HA3 0.399 4.357 3.960 -0.003 0.000 0.254 82 G C 0.543 175.458 174.900 0.025 0.000 1.277 82 G CA -0.086 45.025 45.100 0.019 0.000 0.909 82 G HN 0.705 nan 8.290 nan 0.000 0.502 83 L N 1.250 122.493 121.223 0.035 0.000 2.349 83 L HA 0.293 4.631 4.340 -0.003 0.000 0.200 83 L C 0.586 177.473 176.870 0.029 0.000 1.064 83 L CA 0.620 55.479 54.840 0.031 0.000 0.821 83 L CB 0.083 42.163 42.059 0.036 0.000 1.027 83 L HN 0.760 nan 8.230 nan 0.000 0.476 84 D N -1.475 118.946 120.400 0.035 0.000 2.653 84 D HA 0.494 5.132 4.640 -0.003 0.000 0.258 84 D C -0.968 175.354 176.300 0.037 0.000 1.252 84 D CA -0.454 53.566 54.000 0.032 0.000 0.777 84 D CB 2.298 43.114 40.800 0.028 0.000 1.339 84 D HN -0.019 nan 8.370 nan 0.000 0.422 85 I N 0.288 120.877 120.570 0.031 0.000 2.827 85 I HA 0.628 4.796 4.170 -0.003 0.000 0.298 85 I C -2.074 174.056 176.117 0.022 0.000 1.235 85 I CA -0.606 60.714 61.300 0.033 0.000 1.021 85 I CB 1.951 39.971 38.000 0.032 0.000 1.259 85 I HN 0.757 nan 8.210 nan 0.000 0.427 86 N N 5.489 124.199 118.700 0.016 0.000 2.357 86 N HA 0.921 5.659 4.740 -0.003 0.000 0.284 86 N C -1.672 173.823 175.510 -0.026 0.000 1.236 86 N CA -0.558 52.490 53.050 -0.004 0.000 0.774 86 N CB 2.319 40.804 38.487 -0.003 0.000 1.534 86 N HN 0.789 nan 8.380 nan 0.000 0.478 87 A N 0.548 123.324 122.820 -0.074 0.000 2.589 87 A HA 0.675 4.994 4.320 -0.003 0.000 0.296 87 A C -1.769 175.672 177.584 -0.238 0.000 1.062 87 A CA -0.848 51.104 52.037 -0.142 0.000 0.686 87 A CB 1.006 19.904 19.000 -0.169 0.000 1.282 87 A HN 0.742 nan 8.150 nan 0.000 0.404 88 N N 0.480 119.045 118.700 -0.224 0.000 2.362 88 N HA 0.574 5.312 4.740 -0.003 0.000 0.298 88 N C -1.284 174.072 175.510 -0.257 0.000 1.048 88 N CA -0.358 52.559 53.050 -0.221 0.000 0.858 88 N CB 1.083 39.520 38.487 -0.083 0.000 1.218 88 N HN 0.713 nan 8.380 nan 0.000 0.488 89 H N 1.273 120.353 119.070 0.016 0.000 2.604 89 H HA 0.272 4.826 4.556 -0.004 0.000 0.306 89 H C 0.601 175.936 175.328 0.011 0.000 1.075 89 H CA -0.419 55.638 56.048 0.014 0.000 1.357 89 H CB 1.371 31.140 29.762 0.012 0.000 1.426 89 H HN 0.411 nan 8.280 nan 0.000 0.470 90 L N 2.630 123.923 121.223 0.117 0.000 2.470 90 L HA 0.274 4.612 4.340 -0.003 0.000 0.219 90 L C 0.693 177.597 176.870 0.055 0.000 1.071 90 L CA 0.211 55.089 54.840 0.063 0.000 0.850 90 L CB 0.226 42.309 42.059 0.039 0.000 1.040 90 L HN 0.572 nan 8.230 nan 0.000 0.475 91 R N -0.511 120.026 120.500 0.062 0.000 2.687 91 R HA 0.465 4.804 4.340 -0.003 0.000 0.265 91 R C -3.186 173.133 176.300 0.031 0.000 1.048 91 R CA -1.404 54.719 56.100 0.039 0.000 0.884 91 R CB 0.497 30.813 30.300 0.027 0.000 1.258 91 R HN -0.318 nan 8.270 nan 0.000 0.469 92 P HA 0.276 nan 4.420 nan 0.000 0.278 92 P C -0.989 176.317 177.300 0.010 0.000 1.238 92 P CA -0.650 62.453 63.100 0.005 0.000 0.794 92 P CB 1.114 32.815 31.700 0.002 0.000 0.955 93 V N 3.591 123.510 119.914 0.008 0.000 2.531 93 V HA 0.388 4.506 4.120 -0.003 0.000 0.301 93 V C 0.984 177.086 176.094 0.013 0.000 1.034 93 V CA -0.474 61.833 62.300 0.012 0.000 0.865 93 V CB 1.846 33.678 31.823 0.015 0.000 0.995 93 V HN 0.506 nan 8.190 nan 0.000 0.424 94 R N 1.791 122.300 120.500 0.015 0.000 2.279 94 R HA 0.309 4.647 4.340 -0.003 0.000 0.195 94 R C 0.433 176.743 176.300 0.018 0.000 0.905 94 R CA 0.574 56.686 56.100 0.019 0.000 1.044 94 R CB 0.933 31.246 30.300 0.020 0.000 1.056 94 R HN 0.809 nan 8.270 nan 0.000 0.535 95 S N -1.298 114.411 115.700 0.014 0.000 2.625 95 S HA 0.733 5.201 4.470 -0.003 0.000 0.271 95 S C 0.059 174.665 174.600 0.010 0.000 1.161 95 S CA -0.334 57.874 58.200 0.013 0.000 0.820 95 S CB 2.268 65.476 63.200 0.014 0.000 1.137 95 S HN 0.354 nan 8.310 nan 0.000 0.470 96 G N 0.869 109.674 108.800 0.009 0.000 2.632 96 G HA2 0.028 3.986 3.960 -0.003 0.000 0.224 96 G HA3 0.028 3.986 3.960 -0.003 0.000 0.224 96 G C -0.952 173.951 174.900 0.006 0.000 1.341 96 G CA -0.129 44.976 45.100 0.008 0.000 0.880 96 G HN 1.470 nan 8.290 nan 0.000 0.566 97 K N -1.094 119.310 120.400 0.007 0.000 2.316 97 K HA 0.796 5.114 4.320 -0.003 0.000 0.251 97 K C 0.170 176.777 176.600 0.011 0.000 0.934 97 K CA -0.586 55.705 56.287 0.006 0.000 0.802 97 K CB 2.621 35.125 32.500 0.006 0.000 1.171 97 K HN 1.522 nan 8.250 nan 0.000 0.426 98 V N -1.039 118.882 119.914 0.013 0.000 2.973 98 V HA 0.609 4.727 4.120 -0.003 0.000 0.314 98 V C -0.612 175.496 176.094 0.023 0.000 1.066 98 V CA -0.393 61.918 62.300 0.019 0.000 1.021 98 V CB 1.487 33.324 31.823 0.023 0.000 1.076 98 V HN 0.871 nan 8.190 nan 0.000 0.462 99 T N 2.535 117.105 114.554 0.027 0.000 2.881 99 T HA 0.762 5.110 4.350 -0.003 0.000 0.291 99 T C -0.255 174.469 174.700 0.040 0.000 0.990 99 T CA 0.067 62.189 62.100 0.036 0.000 0.976 99 T CB 1.320 70.207 68.868 0.032 0.000 0.970 99 T HN 1.323 nan 8.240 nan 0.000 0.438 100 A N 3.359 126.211 122.820 0.054 0.000 2.288 100 A HA 0.779 5.097 4.320 -0.003 0.000 0.320 100 A C 0.011 177.652 177.584 0.094 0.000 1.217 100 A CA -0.790 51.284 52.037 0.062 0.000 0.840 100 A CB 0.717 19.750 19.000 0.054 0.000 1.179 100 A HN 0.786 nan 8.150 nan 0.000 0.504 101 R N 2.460 123.020 120.500 0.099 0.000 2.387 101 R HA 0.638 4.976 4.340 -0.003 0.000 0.314 101 R C -0.580 175.842 176.300 0.203 0.000 0.958 101 R CA -0.315 55.883 56.100 0.163 0.000 0.846 101 R CB 1.349 31.689 30.300 0.065 0.000 1.147 101 R HN 0.809 nan 8.270 nan 0.000 0.447 102 A N 3.075 126.067 122.820 0.287 0.000 2.276 102 A HA 0.489 4.808 4.320 -0.003 0.000 0.316 102 A C -0.551 177.374 177.584 0.569 0.000 1.229 102 A CA -0.507 51.741 52.037 0.351 0.000 0.851 102 A CB 1.023 20.120 19.000 0.162 0.000 1.165 102 A HN 0.802 nan 8.150 nan 0.000 0.513 103 T N 1.060 115.951 114.554 0.562 0.000 2.893 103 T HA 0.747 5.095 4.350 -0.003 0.000 0.293 103 T C -3.154 171.648 174.700 0.169 0.000 1.027 103 T CA -2.038 60.321 62.100 0.432 0.000 0.988 103 T CB 1.999 71.006 68.868 0.231 0.000 1.043 103 T HN 0.412 nan 8.240 nan 0.000 0.461 104 P HA 0.370 nan 4.420 nan 0.000 0.276 104 P C 0.163 177.187 177.300 -0.460 0.000 1.230 104 P CA -0.516 61.983 63.100 -1.002 0.000 0.776 104 P CB 1.347 32.447 31.700 -1.000 0.000 0.888 105 I N 1.262 121.577 120.570 -0.425 0.000 3.039 105 I HA 0.139 4.307 4.170 -0.003 0.000 0.270 105 I C 1.122 177.106 176.117 -0.222 0.000 1.150 105 I CA 0.674 61.839 61.300 -0.224 0.000 1.448 105 I CB 0.189 38.111 38.000 -0.131 0.000 1.197 105 I HN 0.434 nan 8.210 nan 0.000 0.450 106 N N 0.940 119.475 118.700 -0.275 0.000 2.455 106 N HA 0.296 5.035 4.740 -0.003 0.000 0.285 106 N C -1.629 173.748 175.510 -0.222 0.000 1.080 106 N CA -0.350 52.578 53.050 -0.203 0.000 0.932 106 N CB 2.013 40.429 38.487 -0.117 0.000 1.610 106 N HN -0.025 nan 8.380 nan 0.000 0.493 107 L N 2.930 124.043 121.223 -0.184 0.000 2.321 107 L HA 0.485 4.823 4.340 -0.003 0.000 0.272 107 L C 1.191 178.029 176.870 -0.053 0.000 1.050 107 L CA -0.665 54.103 54.840 -0.120 0.000 0.893 107 L CB 1.196 43.184 42.059 -0.117 0.000 1.272 107 L HN 0.499 nan 8.230 nan 0.000 0.435 108 G N 0.928 109.712 108.800 -0.027 0.000 2.547 108 G HA2 0.243 4.201 3.960 -0.003 0.000 0.291 108 G HA3 0.243 4.201 3.960 -0.003 0.000 0.291 108 G C 0.621 175.526 174.900 0.009 0.000 1.211 108 G CA -0.474 44.619 45.100 -0.011 0.000 0.950 108 G HN 0.634 nan 8.290 nan 0.000 0.504 109 R N -0.658 119.847 120.500 0.008 0.000 2.081 109 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 109 R C 1.541 177.855 176.300 0.023 0.000 1.131 109 R CA 1.687 57.796 56.100 0.015 0.000 0.960 109 R CB -0.014 30.292 30.300 0.010 0.000 0.856 109 R HN 0.579 nan 8.270 nan 0.000 0.436 110 N N -1.099 117.614 118.700 0.021 0.000 2.397 110 N HA 0.104 4.843 4.740 -0.003 0.000 0.190 110 N C -0.258 175.273 175.510 0.035 0.000 1.099 110 N CA 0.230 53.296 53.050 0.027 0.000 0.876 110 N CB 1.244 39.743 38.487 0.020 0.000 1.143 110 N HN 0.041 nan 8.380 nan 0.000 0.468 111 I N 1.750 122.339 120.570 0.033 0.000 2.545 111 I HA 0.311 4.479 4.170 -0.003 0.000 0.292 111 I C -0.390 175.753 176.117 0.045 0.000 1.040 111 I CA -0.358 60.967 61.300 0.041 0.000 1.068 111 I CB 2.122 40.138 38.000 0.027 0.000 1.251 111 I HN -0.161 nan 8.210 nan 0.000 0.424 112 Q N 4.031 123.882 119.800 0.085 0.000 2.345 112 Q HA 0.720 5.058 4.340 -0.003 0.000 0.268 112 Q C -1.189 174.866 176.000 0.091 0.000 1.054 112 Q CA -0.855 54.997 55.803 0.082 0.000 0.835 112 Q CB 3.420 32.302 28.738 0.239 0.000 1.339 112 Q HN 0.381 nan 8.270 nan 0.000 0.447 113 V N 1.485 121.372 119.914 -0.046 0.000 2.487 113 V HA 0.462 4.580 4.120 -0.003 0.000 0.298 113 V C -1.249 174.766 176.094 -0.131 0.000 1.028 113 V CA -0.826 61.471 62.300 -0.005 0.000 0.860 113 V CB 0.867 32.672 31.823 -0.029 0.000 0.991 113 V HN 0.680 nan 8.190 nan 0.000 0.427 114 W N 2.135 123.451 121.300 0.027 0.000 2.761 114 W HA 0.637 5.298 4.660 0.001 0.000 0.340 114 W C 0.010 176.550 176.519 0.035 0.000 1.072 114 W CA -0.457 56.911 57.345 0.039 0.000 1.215 114 W CB 1.710 31.201 29.460 0.051 0.000 1.420 114 W HN 0.501 nan 8.180 nan 0.000 0.519 115 Q N 2.406 122.368 119.800 0.271 0.000 2.271 115 Q HA 0.620 4.958 4.340 -0.003 0.000 0.258 115 Q C -1.346 174.788 176.000 0.223 0.000 0.936 115 Q CA -0.529 55.384 55.803 0.184 0.000 0.909 115 Q CB 0.931 29.735 28.738 0.110 0.000 1.253 115 Q HN 0.476 nan 8.270 nan 0.000 0.440 116 I N 3.612 124.273 120.570 0.153 0.000 2.447 116 I HA 0.285 4.453 4.170 -0.003 0.000 0.287 116 I C -1.155 175.012 176.117 0.084 0.000 1.023 116 I CA -0.503 60.874 61.300 0.128 0.000 1.083 116 I CB 1.941 40.002 38.000 0.102 0.000 1.245 116 I HN 0.507 nan 8.210 nan 0.000 0.434 117 D N 7.019 127.464 120.400 0.074 0.000 2.217 117 D HA 0.553 5.191 4.640 -0.003 0.000 0.243 117 D C -0.335 175.991 176.300 0.042 0.000 1.054 117 D CA -0.061 53.966 54.000 0.046 0.000 0.838 117 D CB 2.019 42.835 40.800 0.027 0.000 1.162 117 D HN 0.267 nan 8.370 nan 0.000 0.472 118 I N 2.477 123.071 120.570 0.040 0.000 2.362 118 I HA 0.376 4.544 4.170 -0.003 0.000 0.289 118 I C 0.441 176.576 176.117 0.031 0.000 0.994 118 I CA -0.651 60.673 61.300 0.041 0.000 1.158 118 I CB 1.263 39.295 38.000 0.054 0.000 1.315 118 I HN -0.019 nan 8.210 nan 0.000 0.451 119 R N 3.004 123.517 120.500 0.021 0.000 2.778 119 R HA 0.551 4.889 4.340 -0.003 0.000 0.277 119 R C -0.103 176.206 176.300 0.015 0.000 0.977 119 R CA -0.755 55.353 56.100 0.013 0.000 0.950 119 R CB 2.365 32.663 30.300 -0.003 0.000 1.165 119 R HN 0.695 nan 8.270 nan 0.000 0.474 120 T N -2.500 112.062 114.554 0.013 0.000 2.788 120 T HA 0.032 4.380 4.350 -0.003 0.000 0.280 120 T C 1.168 175.872 174.700 0.008 0.000 0.984 120 T CA -0.611 61.496 62.100 0.012 0.000 0.972 120 T CB 0.845 69.720 68.868 0.012 0.000 1.039 120 T HN 0.769 nan 8.240 nan 0.000 0.530 121 E N -0.371 119.834 120.200 0.008 0.000 2.472 121 E HA -0.102 4.247 4.350 -0.003 0.000 0.200 121 E C 1.143 177.746 176.600 0.004 0.000 1.046 121 E CA 0.785 57.189 56.400 0.007 0.000 0.871 121 E CB -0.224 29.481 29.700 0.008 0.000 0.806 121 E HN 0.825 nan 8.360 nan 0.000 0.533 122 E N 0.573 120.775 120.200 0.003 0.000 2.465 122 E HA 0.064 4.412 4.350 -0.003 0.000 0.191 122 E C -0.274 176.325 176.600 -0.002 0.000 1.053 122 E CA -0.157 56.244 56.400 0.001 0.000 0.869 122 E CB -0.073 29.629 29.700 0.003 0.000 0.977 122 E HN 0.272 nan 8.360 nan 0.000 0.483 123 N N 1.203 119.901 118.700 -0.004 0.000 2.782 123 N HA -0.139 4.599 4.740 -0.003 0.000 0.251 123 N C -1.070 174.436 175.510 -0.008 0.000 1.101 123 N CA 0.587 53.631 53.050 -0.010 0.000 0.764 123 N CB -0.200 38.277 38.487 -0.016 0.000 1.122 123 N HN 0.005 nan 8.380 nan 0.000 0.561 124 K N 0.694 121.093 120.400 -0.001 0.000 2.205 124 K HA 0.238 4.556 4.320 -0.003 0.000 0.279 124 K C -0.030 176.574 176.600 0.007 0.000 1.027 124 K CA -0.812 55.477 56.287 0.002 0.000 0.932 124 K CB 1.307 33.810 32.500 0.006 0.000 1.032 124 K HN 0.042 nan 8.250 nan 0.000 0.466 125 L N 3.717 124.945 121.223 0.007 0.000 2.500 125 L HA -0.051 4.287 4.340 -0.003 0.000 0.272 125 L C 1.077 177.961 176.870 0.024 0.000 1.149 125 L CA 0.292 55.140 54.840 0.013 0.000 0.897 125 L CB -0.161 41.903 42.059 0.009 0.000 1.178 125 L HN 0.871 nan 8.230 nan 0.000 0.473 126 C N 1.721 121.042 119.300 0.035 0.000 3.019 126 C HA 0.483 4.942 4.460 -0.003 0.000 0.295 126 C C 0.709 175.748 174.990 0.082 0.000 1.256 126 C CA -0.716 58.334 59.018 0.052 0.000 1.706 126 C CB -0.879 26.891 27.740 0.050 0.000 2.153 126 C HN 0.793 nan 8.230 nan 0.000 0.618 127 C N 1.859 121.201 119.300 0.069 0.000 2.891 127 C HA 0.745 5.203 4.460 -0.003 0.000 0.342 127 C C -0.838 174.170 174.990 0.030 0.000 1.126 127 C CA -0.094 58.966 59.018 0.070 0.000 1.322 127 C CB 0.891 28.708 27.740 0.128 0.000 1.763 127 C HN 0.823 nan 8.230 nan 0.000 0.491 128 V N 2.998 122.911 119.914 -0.003 0.000 2.656 128 V HA 0.969 5.087 4.120 -0.003 0.000 0.307 128 V C -0.346 175.740 176.094 -0.013 0.000 1.051 128 V CA -0.171 62.130 62.300 0.002 0.000 0.893 128 V CB 1.475 33.299 31.823 0.002 0.000 0.999 128 V HN 1.079 nan 8.190 nan 0.000 0.426 129 S N 3.228 118.937 115.700 0.014 0.000 2.564 129 S HA 0.792 5.260 4.470 -0.003 0.000 0.274 129 S C -1.007 173.621 174.600 0.046 0.000 1.124 129 S CA -0.878 57.333 58.200 0.017 0.000 0.869 129 S CB 2.292 65.509 63.200 0.028 0.000 1.105 129 S HN 1.073 nan 8.310 nan 0.000 0.472 130 R N 2.054 122.582 120.500 0.046 0.000 2.575 130 R HA 0.704 5.042 4.340 -0.003 0.000 0.293 130 R C -1.952 174.397 176.300 0.083 0.000 0.983 130 R CA -0.730 55.413 56.100 0.072 0.000 0.887 130 R CB 1.511 31.840 30.300 0.049 0.000 1.184 130 R HN 0.589 nan 8.270 nan 0.000 0.445 131 L N 2.408 123.709 121.223 0.131 0.000 2.365 131 L HA 0.567 4.905 4.340 -0.003 0.000 0.273 131 L C -1.208 175.755 176.870 0.155 0.000 1.000 131 L CA 0.086 55.003 54.840 0.129 0.000 0.819 131 L CB 2.457 44.596 42.059 0.135 0.000 1.284 131 L HN 0.589 nan 8.230 nan 0.000 0.418 132 T N 6.133 120.753 114.554 0.110 0.000 2.770 132 T HA 0.644 4.992 4.350 -0.003 0.000 0.283 132 T C -0.358 174.406 174.700 0.106 0.000 0.988 132 T CA -0.287 61.877 62.100 0.106 0.000 0.957 132 T CB 0.696 69.603 68.868 0.065 0.000 0.930 132 T HN 0.457 nan 8.240 nan 0.000 0.443 133 L N 1.750 123.054 121.223 0.136 0.000 2.333 133 L HA 0.674 5.012 4.340 -0.003 0.000 0.269 133 L C 0.372 177.296 176.870 0.091 0.000 1.010 133 L CA -0.991 53.918 54.840 0.114 0.000 0.818 133 L CB 2.053 44.205 42.059 0.154 0.000 1.306 133 L HN 0.509 nan 8.230 nan 0.000 0.430 134 S N 0.720 116.460 115.700 0.067 0.000 2.489 134 S HA 0.544 5.012 4.470 -0.003 0.000 0.291 134 S C -0.483 174.151 174.600 0.057 0.000 1.151 134 S CA -0.564 57.669 58.200 0.054 0.000 1.082 134 S CB 1.237 64.461 63.200 0.040 0.000 1.019 134 S HN 0.282 nan 8.310 nan 0.000 0.492 135 V N 6.803 126.750 119.914 0.056 0.000 2.461 135 V HA 0.421 4.539 4.120 -0.003 0.000 0.275 135 V C 0.283 176.401 176.094 0.041 0.000 1.047 135 V CA -0.406 61.926 62.300 0.054 0.000 0.955 135 V CB 0.324 32.179 31.823 0.055 0.000 0.988 135 V HN 0.778 nan 8.190 nan 0.000 0.471 136 I N 1.707 122.300 120.570 0.039 0.000 2.740 136 I HA 0.654 4.822 4.170 -0.003 0.000 0.303 136 I C -0.368 175.768 176.117 0.033 0.000 1.044 136 I CA -0.755 60.566 61.300 0.036 0.000 1.064 136 I CB 2.142 40.166 38.000 0.040 0.000 1.249 136 I HN 0.439 nan 8.210 nan 0.000 0.433 137 N N 4.799 123.516 118.700 0.027 0.000 2.439 137 N HA 0.327 5.065 4.740 -0.003 0.000 0.249 137 N C 0.344 175.871 175.510 0.029 0.000 1.003 137 N CA -0.300 52.761 53.050 0.019 0.000 0.942 137 N CB 1.469 39.959 38.487 0.004 0.000 1.115 137 N HN 0.869 nan 8.380 nan 0.000 0.505 138 L N 3.280 124.526 121.223 0.039 0.000 2.362 138 L HA -0.028 4.310 4.340 -0.003 0.000 0.219 138 L C 1.754 178.686 176.870 0.102 0.000 1.134 138 L CA 0.750 55.636 54.840 0.078 0.000 0.807 138 L CB 0.035 42.120 42.059 0.042 0.000 0.927 138 L HN 0.546 nan 8.230 nan 0.000 0.447 139 L N -0.786 120.444 121.223 0.011 0.000 2.599 139 L HA 0.030 4.368 4.340 -0.003 0.000 0.230 139 L C 0.741 177.470 176.870 -0.235 0.000 1.141 139 L CA -0.038 54.763 54.840 -0.065 0.000 0.877 139 L CB -0.155 41.858 42.059 -0.078 0.000 1.009 139 L HN 0.213 nan 8.230 nan 0.000 0.447 140 E N -0.244 119.843 120.200 -0.187 0.000 2.360 140 E HA -0.020 4.328 4.350 -0.003 0.000 0.269 140 E C 0.437 176.763 176.600 -0.458 0.000 1.022 140 E CA -0.258 55.987 56.400 -0.257 0.000 0.887 140 E CB 0.723 30.364 29.700 -0.098 0.000 0.990 140 E HN 0.231 nan 8.360 nan 0.000 0.426 141 H N 1.893 120.795 119.070 -0.281 0.000 2.423 141 H HA -0.075 4.479 4.556 -0.003 0.000 0.297 141 H C 1.325 176.254 175.328 -0.665 0.000 1.075 141 H CA 1.312 57.090 56.048 -0.450 0.000 1.342 141 H CB 0.257 29.811 29.762 -0.347 0.000 1.395 141 H HN 0.581 nan 8.280 nan 0.000 0.530 142 H N -0.680 118.241 119.070 -0.248 0.000 2.482 142 H HA 0.002 4.556 4.556 -0.003 0.000 0.286 142 H C 0.341 175.606 175.328 -0.104 0.000 1.017 142 H CA 0.570 56.534 56.048 -0.141 0.000 1.322 142 H CB 0.249 29.984 29.762 -0.045 0.000 1.426 142 H HN 0.292 nan 8.280 nan 0.000 0.546 143 H N 0.000 119.138 119.070 0.114 0.000 2.539 143 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 143 H CA 0.000 56.084 56.048 0.061 0.000 1.023 143 H CB 0.000 29.782 29.762 0.033 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496