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 1v1j_1_B DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 R N 0.814 121.324 120.500 0.017 0.000 2.536 2 R HA 0.808 5.148 4.340 0.000 0.000 0.279 2 R C 0.597 176.906 176.300 0.014 0.000 1.001 2 R CA -0.537 55.570 56.100 0.012 0.000 1.027 2 R CB 1.472 31.778 30.300 0.010 0.000 1.096 2 R HN 0.542 nan 8.270 nan 0.000 0.502 3 S N 0.858 116.564 115.700 0.010 0.000 2.722 3 S HA 0.217 4.687 4.470 0.000 0.000 0.292 3 S C 0.893 175.502 174.600 0.015 0.000 1.135 3 S CA -0.759 57.448 58.200 0.013 0.000 1.003 3 S CB 0.956 64.163 63.200 0.012 0.000 1.067 3 S HN 0.478 nan 8.310 nan 0.000 0.546 4 L N 0.829 122.064 121.223 0.020 0.000 2.261 4 L HA 0.021 4.361 4.340 0.000 0.000 0.216 4 L C 2.591 179.475 176.870 0.024 0.000 1.114 4 L CA 1.978 56.834 54.840 0.027 0.000 0.777 4 L CB -1.022 41.061 42.059 0.039 0.000 0.910 4 L HN 0.964 nan 8.230 nan 0.000 0.440 5 A N -1.454 121.377 122.820 0.019 0.000 2.030 5 A HA -0.017 4.303 4.320 0.000 0.000 0.215 5 A C 1.935 179.520 177.584 0.001 0.000 1.164 5 A CA 0.814 52.858 52.037 0.013 0.000 0.697 5 A CB -0.219 18.790 19.000 0.014 0.000 0.827 5 A HN 0.408 nan 8.150 nan 0.000 0.457 6 N N -0.218 118.480 118.700 -0.003 0.000 2.392 6 N HA 0.322 5.062 4.740 0.000 0.000 0.177 6 N C 0.060 175.550 175.510 -0.034 0.000 1.066 6 N CA 1.038 54.079 53.050 -0.015 0.000 0.895 6 N CB 0.531 39.012 38.487 -0.010 0.000 0.988 6 N HN 0.459 nan 8.380 nan 0.000 0.457 7 A N 0.414 123.213 122.820 -0.035 0.000 2.594 7 A HA 0.557 4.877 4.320 0.000 0.000 0.296 7 A C -2.855 174.698 177.584 -0.052 0.000 1.061 7 A CA -1.026 50.964 52.037 -0.077 0.000 0.689 7 A CB 1.534 20.490 19.000 -0.073 0.000 1.280 7 A HN -0.189 nan 8.150 nan 0.000 0.406 8 P HA 0.475 nan 4.420 nan 0.000 0.274 8 P C -0.555 176.815 177.300 0.116 0.000 1.246 8 P CA -0.173 62.933 63.100 0.010 0.000 0.795 8 P CB 0.512 32.218 31.700 0.009 0.000 1.006 9 I N 1.181 121.830 120.570 0.131 0.000 2.395 9 I HA 0.255 4.425 4.170 0.000 0.000 0.289 9 I C 1.010 177.225 176.117 0.164 0.000 1.023 9 I CA -0.545 60.840 61.300 0.141 0.000 1.350 9 I CB 0.556 38.617 38.000 0.101 0.000 1.409 9 I HN 0.276 nan 8.210 nan 0.000 0.507 10 M N 7.823 127.486 119.600 0.105 0.000 2.188 10 M HA 0.443 4.923 4.480 0.000 0.000 0.357 10 M C -1.172 175.110 176.300 -0.030 0.000 1.204 10 M CA 0.010 55.288 55.300 -0.037 0.000 1.095 10 M CB 0.610 33.018 32.600 -0.320 0.000 1.604 10 M HN 0.368 nan 8.290 nan 0.000 0.464 11 I N 7.579 128.121 120.570 -0.047 0.000 2.390 11 I HA 0.316 4.486 4.170 0.000 0.000 0.283 11 I C -0.985 174.995 176.117 -0.228 0.000 1.016 11 I CA -0.383 60.875 61.300 -0.071 0.000 1.151 11 I CB 0.728 38.727 38.000 -0.002 0.000 1.293 11 I HN 0.782 nan 8.210 nan 0.000 0.458 12 L N 6.566 127.711 121.223 -0.131 0.000 2.309 12 L HA 0.496 4.836 4.340 0.000 0.000 0.282 12 L C 0.087 176.911 176.870 -0.076 0.000 1.036 12 L CA -0.438 54.349 54.840 -0.089 0.000 0.806 12 L CB 1.249 43.319 42.059 0.018 0.000 1.220 12 L HN 0.516 nan 8.230 nan 0.000 0.429 13 N N 1.768 120.427 118.700 -0.069 0.000 2.314 13 N HA 0.405 5.145 4.740 0.000 0.000 0.294 13 N C -0.126 175.410 175.510 0.043 0.000 1.029 13 N CA -0.303 52.734 53.050 -0.021 0.000 0.845 13 N CB 2.718 41.158 38.487 -0.078 0.000 1.321 13 N HN 0.746 nan 8.380 nan 0.000 0.481 14 G N 1.347 110.169 108.800 0.036 0.000 2.509 14 G HA2 0.383 4.343 3.960 0.000 0.000 0.269 14 G HA3 0.383 4.343 3.960 0.000 0.000 0.269 14 G C -2.503 172.378 174.900 -0.032 0.000 1.416 14 G CA -0.856 44.263 45.100 0.032 0.000 1.052 14 G HN 0.270 nan 8.290 nan 0.000 0.542 15 P HA 0.039 nan 4.420 nan 0.000 0.269 15 P C -0.119 177.097 177.300 -0.140 0.000 1.215 15 P CA 0.021 63.016 63.100 -0.175 0.000 0.780 15 P CB 0.555 32.030 31.700 -0.376 0.000 0.898 16 N N -0.596 118.035 118.700 -0.114 0.000 2.857 16 N HA -0.195 4.545 4.740 0.000 0.000 0.242 16 N C 1.020 176.463 175.510 -0.112 0.000 0.983 16 N CA 0.937 53.922 53.050 -0.108 0.000 0.934 16 N CB -1.648 36.762 38.487 -0.128 0.000 1.115 16 N HN 0.447 nan 8.380 nan 0.000 0.593 17 L N 1.511 122.685 121.223 -0.081 0.000 2.376 17 L HA -0.054 4.286 4.340 0.000 0.000 0.219 17 L C 2.131 178.987 176.870 -0.024 0.000 1.133 17 L CA 0.941 55.744 54.840 -0.063 0.000 0.816 17 L CB -0.369 41.687 42.059 -0.006 0.000 0.933 17 L HN 0.321 nan 8.230 nan 0.000 0.449 18 N N 1.196 119.892 118.700 -0.008 0.000 2.348 18 N HA -0.215 4.525 4.740 0.000 0.000 0.185 18 N C 1.366 176.871 175.510 -0.008 0.000 1.019 18 N CA 1.319 54.377 53.050 0.013 0.000 0.880 18 N CB -0.401 38.100 38.487 0.024 0.000 0.965 18 N HN 0.416 nan 8.380 nan 0.000 0.437 19 L N 0.307 121.507 121.223 -0.039 0.000 2.629 19 L HA 0.259 4.599 4.340 0.000 0.000 0.230 19 L C 0.401 177.239 176.870 -0.053 0.000 1.151 19 L CA -0.688 54.126 54.840 -0.043 0.000 0.924 19 L CB -0.266 41.761 42.059 -0.053 0.000 1.137 19 L HN 0.036 nan 8.230 nan 0.000 0.457 20 L N 1.380 122.570 121.223 -0.055 0.000 2.559 20 L HA 0.139 4.479 4.340 0.000 0.000 0.282 20 L C 1.310 178.178 176.870 -0.004 0.000 1.232 20 L CA 1.486 56.302 54.840 -0.040 0.000 0.885 20 L CB 0.342 42.396 42.059 -0.008 0.000 1.131 20 L HN 0.385 nan 8.230 nan 0.000 0.498 21 G N 3.011 111.824 108.800 0.021 0.000 2.143 21 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 21 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 21 G C 0.631 175.544 174.900 0.022 0.000 0.981 21 G CA 0.622 45.740 45.100 0.031 0.000 0.665 21 G HN 0.670 nan 8.290 nan 0.000 0.528 22 Q N -0.904 118.905 119.800 0.015 0.000 2.140 22 Q HA 0.219 4.559 4.340 0.000 0.000 0.227 22 Q C 0.796 176.807 176.000 0.019 0.000 0.798 22 Q CA 0.112 55.923 55.803 0.013 0.000 0.987 22 Q CB 1.017 29.756 28.738 0.002 0.000 1.161 22 Q HN 0.680 nan 8.270 nan 0.000 0.480 23 R N -0.613 119.907 120.500 0.033 0.000 2.634 23 R HA 0.174 4.514 4.340 0.000 0.000 0.263 23 R C -1.340 175.024 176.300 0.108 0.000 1.060 23 R CA -0.491 55.638 56.100 0.049 0.000 0.898 23 R CB 0.477 30.793 30.300 0.026 0.000 1.253 23 R HN 0.060 nan 8.270 nan 0.000 0.461 24 Q N 0.545 120.414 119.800 0.115 0.000 2.439 24 Q HA -0.144 4.196 4.340 0.000 0.000 0.325 24 Q C -1.703 174.403 176.000 0.175 0.000 1.372 24 Q CA 0.648 56.546 55.803 0.159 0.000 0.909 24 Q CB -1.086 27.810 28.738 0.262 0.000 1.167 24 Q HN 0.565 nan 8.270 nan 0.000 0.418 25 P HA -0.242 nan 4.420 nan 0.000 0.216 25 P C 1.359 178.698 177.300 0.064 0.000 1.153 25 P CA 2.188 65.344 63.100 0.095 0.000 0.848 25 P CB -0.010 31.726 31.700 0.059 0.000 0.787 26 E N -0.013 120.209 120.200 0.037 0.000 2.273 26 E HA -0.171 4.179 4.350 0.000 0.000 0.198 26 E C 1.954 178.533 176.600 -0.034 0.000 1.002 26 E CA 1.431 57.835 56.400 0.006 0.000 0.828 26 E CB -1.351 28.351 29.700 0.002 0.000 0.747 26 E HN 0.328 nan 8.360 nan 0.000 0.491 27 I N -2.480 118.055 120.570 -0.058 0.000 2.729 27 I HA 0.054 4.224 4.170 0.000 0.000 0.256 27 I C 1.828 177.738 176.117 -0.345 0.000 1.115 27 I CA 0.564 61.715 61.300 -0.248 0.000 1.446 27 I CB 0.403 38.185 38.000 -0.362 0.000 1.176 27 I HN 0.284 nan 8.210 nan 0.000 0.446 28 Y N 0.807 121.129 120.300 0.036 0.000 2.442 28 Y HA 0.436 4.986 4.550 0.000 0.000 0.250 28 Y C 1.214 177.139 175.900 0.042 0.000 1.113 28 Y CA 0.307 58.435 58.100 0.047 0.000 1.273 28 Y CB 0.503 38.993 38.460 0.050 0.000 1.138 28 Y HN 0.195 nan 8.280 nan 0.000 0.522 29 G N 0.433 109.322 108.800 0.148 0.000 2.685 29 G HA2 -0.206 3.754 3.960 0.000 0.000 0.387 29 G HA3 -0.206 3.754 3.960 0.000 0.000 0.387 29 G C 0.389 175.342 174.900 0.088 0.000 1.324 29 G CA -0.160 44.997 45.100 0.094 0.000 0.878 29 G HN 0.399 nan 8.290 nan 0.000 0.527 30 S N -0.768 114.966 115.700 0.056 0.000 2.578 30 S HA 0.362 4.833 4.470 0.000 0.000 0.231 30 S C 0.059 174.674 174.600 0.026 0.000 0.994 30 S CA 0.451 58.675 58.200 0.040 0.000 0.956 30 S CB 0.518 63.735 63.200 0.028 0.000 0.870 30 S HN 0.641 nan 8.310 nan 0.000 0.494 31 D N 3.605 124.021 120.400 0.026 0.000 2.341 31 D HA 0.326 4.966 4.640 0.000 0.000 0.245 31 D C 0.722 177.024 176.300 0.003 0.000 1.106 31 D CA 0.367 54.370 54.000 0.005 0.000 0.905 31 D CB 1.647 42.447 40.800 -0.001 0.000 1.202 31 D HN 0.452 nan 8.370 nan 0.000 0.426 32 T N -1.317 113.226 114.554 -0.018 0.000 2.884 32 T HA 0.193 4.543 4.350 0.000 0.000 0.277 32 T C 1.185 175.864 174.700 -0.036 0.000 0.976 32 T CA -0.764 61.325 62.100 -0.019 0.000 0.956 32 T CB 0.831 69.685 68.868 -0.023 0.000 1.113 32 T HN 0.095 nan 8.240 nan 0.000 0.554 33 L N 0.967 122.180 121.223 -0.017 0.000 2.141 33 L HA 0.188 4.528 4.340 0.000 0.000 0.209 33 L C 2.783 179.592 176.870 -0.103 0.000 1.094 33 L CA 2.100 56.943 54.840 0.005 0.000 0.763 33 L CB -1.482 40.632 42.059 0.091 0.000 0.908 33 L HN 0.936 nan 8.230 nan 0.000 0.437 34 A N -0.954 121.801 122.820 -0.108 0.000 1.933 34 A HA -0.213 4.107 4.320 0.000 0.000 0.218 34 A C 1.974 179.433 177.584 -0.209 0.000 1.175 34 A CA 1.825 53.755 52.037 -0.178 0.000 0.628 34 A CB -0.665 18.270 19.000 -0.108 0.000 0.814 34 A HN 0.490 nan 8.150 nan 0.000 0.444 35 D N -0.209 120.104 120.400 -0.145 0.000 2.144 35 D HA -0.101 4.539 4.640 0.000 0.000 0.199 35 D C 2.045 178.237 176.300 -0.180 0.000 0.984 35 D CA 1.464 55.384 54.000 -0.132 0.000 0.834 35 D CB -0.292 40.459 40.800 -0.082 0.000 0.955 35 D HN 0.270 nan 8.370 nan 0.000 0.465 36 V N 1.033 120.812 119.914 -0.224 0.000 2.379 36 V HA -0.186 3.934 4.120 0.000 0.000 0.245 36 V C 2.482 178.332 176.094 -0.407 0.000 1.044 36 V CA 1.525 63.650 62.300 -0.290 0.000 1.036 36 V CB -0.450 31.162 31.823 -0.352 0.000 0.664 36 V HN 0.184 nan 8.190 nan 0.000 0.453 37 E N 0.692 120.458 120.200 -0.723 0.000 2.085 37 E HA -0.266 4.084 4.350 0.000 0.000 0.194 37 E C 2.183 178.517 176.600 -0.443 0.000 0.994 37 E CA 1.600 57.379 56.400 -1.035 0.000 0.801 37 E CB -0.248 28.670 29.700 -1.303 0.000 0.743 37 E HN 0.561 nan 8.360 nan 0.000 0.453 38 A N 0.829 123.462 122.820 -0.312 0.000 1.933 38 A HA -0.121 4.199 4.320 0.000 0.000 0.218 38 A C 2.193 179.701 177.584 -0.125 0.000 1.175 38 A CA 0.984 52.912 52.037 -0.181 0.000 0.628 38 A CB -0.543 18.374 19.000 -0.139 0.000 0.814 38 A HN 0.331 nan 8.150 nan 0.000 0.444 39 L N -0.926 120.222 121.223 -0.126 0.000 2.046 39 L HA -0.241 4.099 4.340 0.000 0.000 0.208 39 L C 2.662 179.510 176.870 -0.035 0.000 1.077 39 L CA 1.287 56.085 54.840 -0.070 0.000 0.747 39 L CB -0.558 41.462 42.059 -0.066 0.000 0.896 39 L HN 0.495 nan 8.230 nan 0.000 0.432 40 C N -1.355 117.919 119.300 -0.044 0.000 2.440 40 C HA -0.095 4.365 4.460 0.000 0.000 0.278 40 C C 2.798 177.805 174.990 0.028 0.000 1.295 40 C CA 0.184 59.223 59.018 0.035 0.000 1.738 40 C CB -0.405 27.396 27.740 0.102 0.000 1.987 40 C HN 0.327 nan 8.230 nan 0.000 0.492 41 V N 1.294 121.193 119.914 -0.025 0.000 2.343 41 V HA -0.246 3.874 4.120 0.000 0.000 0.247 41 V C 2.518 178.613 176.094 0.002 0.000 1.051 41 V CA 2.276 64.567 62.300 -0.015 0.000 1.036 41 V CB -0.609 31.182 31.823 -0.053 0.000 0.654 41 V HN 0.600 nan 8.190 nan 0.000 0.451 42 K N 0.311 120.706 120.400 -0.009 0.000 2.025 42 K HA -0.133 4.187 4.320 0.000 0.000 0.207 42 K C 2.176 178.790 176.600 0.024 0.000 1.049 42 K CA 1.553 57.839 56.287 -0.001 0.000 0.933 42 K CB -0.411 32.081 32.500 -0.013 0.000 0.714 42 K HN 0.389 nan 8.250 nan 0.000 0.438 43 A N 0.890 123.740 122.820 0.049 0.000 1.902 43 A HA -0.101 4.219 4.320 0.000 0.000 0.217 43 A C 2.333 180.012 177.584 0.157 0.000 1.181 43 A CA 1.939 54.038 52.037 0.103 0.000 0.623 43 A CB -0.898 18.173 19.000 0.118 0.000 0.818 43 A HN 0.499 nan 8.150 nan 0.000 0.443 44 A N -0.414 122.481 122.820 0.126 0.000 1.968 44 A HA 0.276 4.596 4.320 0.000 0.000 0.217 44 A C 2.430 180.083 177.584 0.116 0.000 1.169 44 A CA 1.688 53.812 52.037 0.145 0.000 0.638 44 A CB -0.820 18.241 19.000 0.101 0.000 0.812 44 A HN 1.003 nan 8.150 nan 0.000 0.446 45 A N -0.021 122.835 122.820 0.060 0.000 1.969 45 A HA 0.209 4.529 4.320 0.000 0.000 0.218 45 A C 2.372 179.955 177.584 -0.001 0.000 1.169 45 A CA 1.688 53.741 52.037 0.027 0.000 0.635 45 A CB -0.837 18.166 19.000 0.006 0.000 0.810 45 A HN 1.043 nan 8.150 nan 0.000 0.445 46 A N -1.541 121.256 122.820 -0.039 0.000 2.125 46 A HA -0.150 4.170 4.320 0.000 0.000 0.219 46 A C 1.711 179.122 177.584 -0.289 0.000 1.156 46 A CA 1.373 53.309 52.037 -0.168 0.000 0.671 46 A CB -0.669 18.189 19.000 -0.237 0.000 0.794 46 A HN 0.682 nan 8.150 nan 0.000 0.459 47 H N -1.970 117.114 119.070 0.022 0.000 2.652 47 H HA 0.284 4.840 4.556 0.000 0.000 0.274 47 H C 1.436 176.775 175.328 0.018 0.000 1.021 47 H CA 0.603 56.664 56.048 0.022 0.000 1.187 47 H CB 0.477 30.257 29.762 0.029 0.000 1.505 47 H HN 0.609 nan 8.280 nan 0.000 0.530 48 G N 0.769 109.621 108.800 0.086 0.000 2.131 48 G HA2 -0.195 3.765 3.960 0.000 0.000 0.223 48 G HA3 -0.195 3.765 3.960 0.000 0.000 0.223 48 G C 0.542 175.476 174.900 0.057 0.000 0.990 48 G CA 0.095 45.229 45.100 0.055 0.000 0.671 48 G HN 0.718 nan 8.290 nan 0.000 0.521 49 G N -1.327 107.517 108.800 0.073 0.000 3.013 49 G HA2 0.996 4.956 3.960 0.000 0.000 0.278 49 G HA3 0.996 4.956 3.960 0.000 0.000 0.278 49 G C -0.140 174.790 174.900 0.049 0.000 1.353 49 G CA 0.593 45.728 45.100 0.058 0.000 1.043 49 G HN 1.327 nan 8.290 nan 0.000 0.523 50 T N -3.027 111.553 114.554 0.043 0.000 2.887 50 T HA 0.752 5.102 4.350 0.000 0.000 0.292 50 T C -0.436 174.299 174.700 0.059 0.000 1.087 50 T CA -0.344 61.779 62.100 0.039 0.000 1.009 50 T CB 1.346 70.225 68.868 0.018 0.000 1.203 50 T HN 1.594 nan 8.240 nan 0.000 0.518 51 V N -1.779 118.174 119.914 0.065 0.000 3.040 51 V HA 0.878 4.998 4.120 0.000 0.000 0.312 51 V C -1.743 174.412 176.094 0.102 0.000 1.115 51 V CA -0.875 61.486 62.300 0.101 0.000 0.998 51 V CB 2.041 33.940 31.823 0.127 0.000 1.042 51 V HN 1.039 nan 8.190 nan 0.000 0.433 52 D N 1.772 122.250 120.400 0.132 0.000 2.473 52 D HA 0.398 5.038 4.640 0.000 0.000 0.253 52 D C -1.688 174.667 176.300 0.092 0.000 1.233 52 D CA -0.189 53.873 54.000 0.103 0.000 0.908 52 D CB 1.370 42.266 40.800 0.160 0.000 1.170 52 D HN 0.594 nan 8.370 nan 0.000 0.558 53 F N 4.120 124.029 119.950 -0.068 0.000 2.411 53 F HA 0.534 5.061 4.527 0.000 0.000 0.352 53 F C -0.171 175.560 175.800 -0.115 0.000 1.123 53 F CA -0.448 57.510 58.000 -0.069 0.000 1.044 53 F CB 0.704 39.672 39.000 -0.054 0.000 1.135 53 F HN 0.167 nan 8.300 nan 0.000 0.461 54 R N 4.141 124.441 120.500 -0.334 0.000 2.771 54 R HA 0.445 4.785 4.340 0.000 0.000 0.274 54 R C -1.513 174.709 176.300 -0.130 0.000 0.987 54 R CA -1.211 54.736 56.100 -0.254 0.000 0.908 54 R CB 2.365 32.305 30.300 -0.600 0.000 1.213 54 R HN 0.499 nan 8.270 nan 0.000 0.468 55 Q N 1.431 121.298 119.800 0.112 0.000 2.347 55 Q HA 0.480 4.820 4.340 0.000 0.000 0.271 55 Q C -1.662 174.534 176.000 0.327 0.000 1.064 55 Q CA -0.252 55.655 55.803 0.173 0.000 0.800 55 Q CB 2.680 31.484 28.738 0.109 0.000 1.304 55 Q HN 0.638 nan 8.270 nan 0.000 0.438 56 S N 2.468 118.311 115.700 0.238 0.000 2.556 56 S HA 0.496 4.966 4.470 0.000 0.000 0.271 56 S C -0.528 174.124 174.600 0.086 0.000 1.135 56 S CA -0.474 57.816 58.200 0.151 0.000 0.858 56 S CB 1.029 64.194 63.200 -0.059 0.000 1.114 56 S HN 0.686 nan 8.310 nan 0.000 0.468 57 N N 1.346 120.081 118.700 0.059 0.000 2.236 57 N HA 0.148 4.888 4.740 0.000 0.000 0.196 57 N C -0.728 174.708 175.510 -0.125 0.000 1.114 57 N CA 0.223 53.231 53.050 -0.069 0.000 0.859 57 N CB 0.082 38.469 38.487 -0.168 0.000 0.982 57 N HN 0.578 nan 8.380 nan 0.000 0.493 58 H N 0.508 119.605 119.070 0.045 0.000 2.504 58 H HA 0.101 4.657 4.556 0.000 0.000 0.322 58 H C 0.827 176.085 175.328 -0.116 0.000 1.055 58 H CA -0.209 55.831 56.048 -0.014 0.000 1.231 58 H CB 2.252 31.938 29.762 -0.126 0.000 1.417 58 H HN 0.198 nan 8.280 nan 0.000 0.472 59 E N 3.272 123.362 120.200 -0.182 0.000 2.070 59 E HA -0.155 4.195 4.350 0.000 0.000 0.197 59 E C 1.991 178.402 176.600 -0.316 0.000 1.004 59 E CA 1.441 57.530 56.400 -0.519 0.000 0.805 59 E CB -0.124 29.095 29.700 -0.802 0.000 0.744 59 E HN 0.894 nan 8.360 nan 0.000 0.451 60 G N 0.390 109.050 108.800 -0.233 0.000 2.443 60 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 60 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 60 G C 1.402 176.118 174.900 -0.307 0.000 1.131 60 G CA 0.781 45.743 45.100 -0.231 0.000 0.775 60 G HN 0.413 nan 8.290 nan 0.000 0.547 61 E N -0.025 119.956 120.200 -0.365 0.000 2.107 61 E HA 0.006 4.356 4.350 0.000 0.000 0.191 61 E C 2.412 178.510 176.600 -0.837 0.000 0.982 61 E CA 0.237 56.239 56.400 -0.662 0.000 0.809 61 E CB -0.175 29.092 29.700 -0.721 0.000 0.756 61 E HN 0.432 nan 8.360 nan 0.000 0.459 62 L N 0.296 121.213 121.223 -0.510 0.000 2.083 62 L HA -0.173 4.167 4.340 0.000 0.000 0.209 62 L C 2.486 179.221 176.870 -0.225 0.000 1.083 62 L CA 0.654 55.329 54.840 -0.275 0.000 0.752 62 L CB -0.340 41.654 42.059 -0.108 0.000 0.899 62 L HN 0.110 nan 8.230 nan 0.000 0.433 63 V N -0.209 119.526 119.914 -0.299 0.000 2.295 63 V HA -0.306 3.814 4.120 0.000 0.000 0.246 63 V C 2.160 177.949 176.094 -0.509 0.000 1.049 63 V CA 1.975 64.058 62.300 -0.362 0.000 1.024 63 V CB -0.490 31.120 31.823 -0.354 0.000 0.648 63 V HN 0.436 nan 8.190 nan 0.000 0.447 64 D N -1.020 119.134 120.400 -0.410 0.000 2.123 64 D HA -0.189 4.451 4.640 0.000 0.000 0.196 64 D C 1.949 178.247 176.300 -0.003 0.000 0.992 64 D CA 1.233 55.083 54.000 -0.251 0.000 0.833 64 D CB -0.254 40.429 40.800 -0.196 0.000 0.954 64 D HN 0.524 nan 8.370 nan 0.000 0.455 65 W N 0.941 122.162 121.300 -0.130 0.000 2.402 65 W HA 0.046 4.706 4.660 0.000 0.000 0.286 65 W C 2.333 178.787 176.519 -0.109 0.000 1.221 65 W CA -0.120 57.166 57.345 -0.099 0.000 1.257 65 W CB -1.074 28.329 29.460 -0.096 0.000 1.120 65 W HN 0.031 nan 8.180 nan 0.000 0.551 66 I N -0.887 119.732 120.570 0.082 0.000 2.315 66 I HA -0.312 3.858 4.170 0.000 0.000 0.248 66 I C 2.303 178.502 176.117 0.137 0.000 1.117 66 I CA 1.467 62.795 61.300 0.048 0.000 1.404 66 I CB -0.595 37.406 38.000 0.002 0.000 1.071 66 I HN 0.037 nan 8.210 nan 0.000 0.419 67 H N -0.369 118.733 119.070 0.054 0.000 2.387 67 H HA -0.211 4.345 4.556 0.000 0.000 0.299 67 H C 2.163 177.530 175.328 0.065 0.000 1.090 67 H CA 1.254 57.330 56.048 0.048 0.000 1.332 67 H CB 0.090 29.875 29.762 0.039 0.000 1.386 67 H HN 0.398 nan 8.280 nan 0.000 0.516 68 E N 1.010 121.339 120.200 0.215 0.000 2.106 68 E HA -0.141 4.209 4.350 0.000 0.000 0.192 68 E C 2.375 179.069 176.600 0.157 0.000 0.984 68 E CA 0.699 57.202 56.400 0.171 0.000 0.806 68 E CB -0.010 29.791 29.700 0.169 0.000 0.750 68 E HN 0.451 nan 8.360 nan 0.000 0.458 69 A N 1.200 124.054 122.820 0.057 0.000 2.015 69 A HA -0.139 4.181 4.320 0.000 0.000 0.219 69 A C 2.082 179.749 177.584 0.138 0.000 1.163 69 A CA 1.099 53.147 52.037 0.018 0.000 0.646 69 A CB -0.397 18.518 19.000 -0.142 0.000 0.806 69 A HN 0.179 nan 8.150 nan 0.000 0.448 70 R N -0.676 119.892 120.500 0.114 0.000 2.152 70 R HA -0.035 4.305 4.340 0.000 0.000 0.232 70 R C 1.521 177.876 176.300 0.091 0.000 1.117 70 R CA 1.407 57.562 56.100 0.093 0.000 0.981 70 R CB -0.324 30.019 30.300 0.072 0.000 0.870 70 R HN 0.549 nan 8.270 nan 0.000 0.451 71 L N -0.722 120.567 121.223 0.111 0.000 2.408 71 L HA 0.091 4.432 4.340 0.000 0.000 0.215 71 L C 1.216 178.136 176.870 0.083 0.000 1.081 71 L CA 0.507 55.397 54.840 0.082 0.000 0.840 71 L CB 0.069 42.170 42.059 0.071 0.000 1.002 71 L HN 0.119 nan 8.230 nan 0.000 0.468 72 N N -1.790 117.002 118.700 0.154 0.000 2.159 72 N HA 0.136 4.876 4.740 0.000 0.000 0.217 72 N C -0.347 175.075 175.510 -0.147 0.000 1.223 72 N CA 0.049 53.120 53.050 0.034 0.000 0.896 72 N CB 1.009 39.501 38.487 0.007 0.000 1.064 72 N HN 0.311 nan 8.380 nan 0.000 0.518 73 H N -0.885 118.194 119.070 0.015 0.000 2.855 73 H HA 0.267 4.823 4.556 0.000 0.000 0.363 73 H C 0.903 176.240 175.328 0.015 0.000 1.185 73 H CA -0.946 55.109 56.048 0.012 0.000 1.174 73 H CB 1.235 31.003 29.762 0.010 0.000 1.857 73 H HN 0.062 nan 8.280 nan 0.000 0.565 74 C N -0.974 118.409 119.300 0.139 0.000 2.799 74 C HA 0.766 5.226 4.460 0.000 0.000 0.267 74 C C 0.915 175.947 174.990 0.071 0.000 1.257 74 C CA 0.407 59.472 59.018 0.077 0.000 1.702 74 C CB -1.034 26.734 27.740 0.046 0.000 1.934 74 C HN 0.917 nan 8.230 nan 0.000 0.594 75 G N -0.014 108.837 108.800 0.086 0.000 2.356 75 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 75 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 75 G C -1.937 172.990 174.900 0.045 0.000 1.423 75 G CA -0.652 44.481 45.100 0.054 0.000 0.806 75 G HN 0.251 nan 8.290 nan 0.000 0.527 76 I N 0.404 120.987 120.570 0.022 0.000 2.466 76 I HA 0.443 4.613 4.170 0.000 0.000 0.289 76 I C -0.464 175.654 176.117 0.001 0.000 1.026 76 I CA -1.116 60.185 61.300 0.001 0.000 1.078 76 I CB 2.289 40.284 38.000 -0.009 0.000 1.249 76 I HN 0.215 nan 8.210 nan 0.000 0.429 77 V N 7.229 127.145 119.914 0.003 0.000 2.370 77 V HA 0.483 4.603 4.120 0.000 0.000 0.279 77 V C -0.232 175.840 176.094 -0.037 0.000 1.029 77 V CA -0.502 61.792 62.300 -0.009 0.000 0.870 77 V CB 1.948 33.795 31.823 0.040 0.000 0.984 77 V HN 0.530 nan 8.190 nan 0.000 0.451 78 I N 4.600 125.121 120.570 -0.082 0.000 2.533 78 I HA 0.532 4.702 4.170 0.000 0.000 0.290 78 I C -0.954 175.060 176.117 -0.172 0.000 1.056 78 I CA -0.506 60.740 61.300 -0.089 0.000 1.057 78 I CB 2.018 39.986 38.000 -0.052 0.000 1.240 78 I HN 0.601 nan 8.210 nan 0.000 0.423 79 N N 8.964 127.578 118.700 -0.144 0.000 2.707 79 N HA 0.452 5.192 4.740 0.000 0.000 0.235 79 N C -2.344 173.123 175.510 -0.071 0.000 1.028 79 N CA -2.416 50.519 53.050 -0.190 0.000 0.906 79 N CB 1.465 39.880 38.487 -0.121 0.000 1.131 79 N HN 0.317 nan 8.380 nan 0.000 0.509 80 P HA 0.130 nan 4.420 nan 0.000 0.245 80 P C 0.588 177.905 177.300 0.029 0.000 1.212 80 P CA 0.370 63.488 63.100 0.030 0.000 0.774 80 P CB 0.138 31.866 31.700 0.047 0.000 0.999 81 A N 1.116 123.954 122.820 0.030 0.000 5.476 81 A HA -0.332 3.988 4.320 0.000 0.000 0.327 81 A C 2.076 179.649 177.584 -0.019 0.000 1.778 81 A CA 2.119 54.182 52.037 0.043 0.000 0.721 81 A CB -2.084 16.904 19.000 -0.021 0.000 1.388 81 A HN 0.283 nan 8.150 nan 0.000 0.397 82 A N -2.556 120.217 122.820 -0.079 0.000 1.978 82 A HA 0.018 4.338 4.320 0.000 0.000 0.220 82 A C 1.875 179.454 177.584 -0.007 0.000 1.170 82 A CA 2.223 54.255 52.037 -0.009 0.000 0.636 82 A CB -0.800 18.147 19.000 -0.090 0.000 0.810 82 A HN 0.926 nan 8.150 nan 0.000 0.448 83 Y N 0.456 120.759 120.300 0.006 0.000 2.421 83 Y HA -0.171 4.379 4.550 0.000 0.000 0.292 83 Y C 2.811 178.695 175.900 -0.026 0.000 1.136 83 Y CA 0.376 58.477 58.100 0.002 0.000 1.255 83 Y CB -0.170 38.282 38.460 -0.013 0.000 0.991 83 Y HN 0.315 nan 8.280 nan 0.000 0.552 84 S N -0.542 115.147 115.700 -0.018 0.000 2.380 84 S HA -0.246 4.224 4.470 0.000 0.000 0.229 84 S C 1.279 175.774 174.600 -0.174 0.000 1.043 84 S CA 1.665 59.764 58.200 -0.169 0.000 1.038 84 S CB -0.398 62.554 63.200 -0.414 0.000 0.872 84 S HN 0.588 nan 8.310 nan 0.000 0.456 85 H N 0.166 119.367 119.070 0.218 0.000 2.563 85 H HA 0.186 4.742 4.556 0.000 0.000 0.264 85 H C 2.071 177.611 175.328 0.353 0.000 0.957 85 H CA 1.504 57.686 56.048 0.224 0.000 1.173 85 H CB -0.169 29.726 29.762 0.220 0.000 1.420 85 H HN 0.645 nan 8.280 nan 0.000 0.551 86 T N -3.649 111.164 114.554 0.432 0.000 2.969 86 T HA 0.117 4.467 4.350 0.000 0.000 0.258 86 T C 0.879 175.729 174.700 0.251 0.000 0.962 86 T CA -0.222 62.116 62.100 0.397 0.000 0.903 86 T CB 0.110 69.148 68.868 0.282 0.000 1.177 86 T HN 0.040 nan 8.240 nan 0.000 0.511 87 S N 1.438 117.251 115.700 0.188 0.000 2.466 87 S HA 0.450 4.920 4.470 0.000 0.000 0.313 87 S C 1.094 175.559 174.600 -0.225 0.000 1.078 87 S CA -0.605 57.562 58.200 -0.054 0.000 1.115 87 S CB 0.486 63.638 63.200 -0.080 0.000 1.006 87 S HN 0.221 nan 8.310 nan 0.000 0.487 88 V N 5.265 124.927 119.914 -0.421 0.000 2.759 88 V HA -0.088 4.032 4.120 0.000 0.000 0.256 88 V C 2.590 178.553 176.094 -0.217 0.000 1.080 88 V CA 1.957 63.981 62.300 -0.460 0.000 1.101 88 V CB -1.016 30.541 31.823 -0.443 0.000 0.698 88 V HN 0.901 nan 8.190 nan 0.000 0.477 89 A N -0.037 122.675 122.820 -0.180 0.000 1.930 89 A HA -0.129 4.191 4.320 0.000 0.000 0.217 89 A C 2.160 179.678 177.584 -0.111 0.000 1.175 89 A CA 1.591 53.548 52.037 -0.134 0.000 0.627 89 A CB -0.398 18.509 19.000 -0.154 0.000 0.815 89 A HN 0.503 nan 8.150 nan 0.000 0.443 90 I N -0.828 119.674 120.570 -0.114 0.000 2.353 90 I HA -0.172 3.998 4.170 0.000 0.000 0.248 90 I C 2.382 178.482 176.117 -0.029 0.000 1.119 90 I CA 0.864 62.120 61.300 -0.074 0.000 1.417 90 I CB -0.175 37.791 38.000 -0.057 0.000 1.078 90 I HN 0.425 nan 8.210 nan 0.000 0.421 91 L N 0.934 122.143 121.223 -0.023 0.000 1.989 91 L HA -0.269 4.071 4.340 0.000 0.000 0.211 91 L C 1.877 178.750 176.870 0.006 0.000 1.071 91 L CA 2.124 56.970 54.840 0.011 0.000 0.749 91 L CB -0.837 41.235 42.059 0.022 0.000 0.890 91 L HN 0.160 nan 8.230 nan 0.000 0.431 92 D N -0.283 120.108 120.400 -0.015 0.000 2.219 92 D HA -0.083 4.557 4.640 0.000 0.000 0.205 92 D C 2.174 178.496 176.300 0.037 0.000 0.970 92 D CA 1.313 55.316 54.000 0.005 0.000 0.851 92 D CB -0.094 40.701 40.800 -0.009 0.000 0.943 92 D HN 0.548 nan 8.370 nan 0.000 0.488 93 A N 0.452 123.297 122.820 0.042 0.000 1.873 93 A HA -0.085 4.235 4.320 0.000 0.000 0.215 93 A C 2.301 179.940 177.584 0.090 0.000 1.186 93 A CA 0.746 52.847 52.037 0.108 0.000 0.616 93 A CB -0.727 18.288 19.000 0.025 0.000 0.823 93 A HN 0.216 nan 8.150 nan 0.000 0.442 94 L N -0.384 120.867 121.223 0.048 0.000 2.191 94 L HA -0.185 4.155 4.340 0.000 0.000 0.212 94 L C 1.994 178.890 176.870 0.042 0.000 1.103 94 L CA 1.313 56.179 54.840 0.044 0.000 0.769 94 L CB -0.599 41.479 42.059 0.031 0.000 0.908 94 L HN 0.488 nan 8.230 nan 0.000 0.438 95 N N -0.981 117.742 118.700 0.039 0.000 2.512 95 N HA -0.121 4.619 4.740 0.000 0.000 0.183 95 N C 1.581 177.109 175.510 0.029 0.000 1.073 95 N CA 1.175 54.244 53.050 0.032 0.000 0.911 95 N CB 0.158 38.662 38.487 0.028 0.000 0.964 95 N HN 0.409 nan 8.380 nan 0.000 0.447 96 T N -2.832 111.745 114.554 0.037 0.000 3.100 96 T HA 0.069 4.419 4.350 0.000 0.000 0.253 96 T C 0.968 175.683 174.700 0.025 0.000 1.118 96 T CA 0.017 62.130 62.100 0.021 0.000 1.058 96 T CB -0.419 68.452 68.868 0.005 0.000 0.953 96 T HN 0.077 nan 8.240 nan 0.000 0.515 97 C N 3.917 123.241 119.300 0.039 0.000 3.247 97 C HA 0.253 4.713 4.460 0.000 0.000 0.573 97 C C 0.365 175.373 174.990 0.029 0.000 1.106 97 C CA -1.588 57.454 59.018 0.039 0.000 1.209 97 C CB -2.229 25.539 27.740 0.046 0.000 1.460 97 C HN 0.489 nan 8.230 nan 0.000 0.634 98 D N 1.194 121.607 120.400 0.022 0.000 2.434 98 D HA 0.267 4.907 4.640 0.000 0.000 0.252 98 D C 1.262 177.574 176.300 0.019 0.000 1.185 98 D CA 1.558 55.569 54.000 0.018 0.000 0.886 98 D CB 0.810 41.618 40.800 0.013 0.000 1.148 98 D HN 0.767 nan 8.370 nan 0.000 0.483 99 G N 1.980 110.791 108.800 0.019 0.000 2.225 99 G HA2 -0.293 3.667 3.960 0.000 0.000 0.254 99 G HA3 -0.293 3.667 3.960 0.000 0.000 0.254 99 G C 0.258 175.170 174.900 0.021 0.000 0.988 99 G CA -0.163 44.947 45.100 0.018 0.000 0.625 99 G HN 0.475 nan 8.290 nan 0.000 0.527 100 L N 2.896 124.134 121.223 0.025 0.000 2.331 100 L HA 0.617 4.957 4.340 0.000 0.000 0.278 100 L C -1.851 175.034 176.870 0.025 0.000 1.106 100 L CA -1.948 52.910 54.840 0.029 0.000 0.824 100 L CB 0.627 42.708 42.059 0.037 0.000 1.142 100 L HN -0.050 nan 8.230 nan 0.000 0.443 101 P HA 0.208 nan 4.420 nan 0.000 0.276 101 P C -1.350 175.960 177.300 0.017 0.000 1.235 101 P CA -0.141 62.969 63.100 0.017 0.000 0.772 101 P CB 0.984 32.693 31.700 0.014 0.000 0.871 102 V N 4.706 124.627 119.914 0.013 0.000 2.531 102 V HA 0.358 4.478 4.120 0.000 0.000 0.301 102 V C -0.147 175.948 176.094 0.001 0.000 1.034 102 V CA -0.652 61.653 62.300 0.008 0.000 0.865 102 V CB 2.356 34.184 31.823 0.010 0.000 0.995 102 V HN 0.207 nan 8.190 nan 0.000 0.424 103 V N 3.894 123.803 119.914 -0.008 0.000 2.487 103 V HA 0.425 4.545 4.120 0.000 0.000 0.298 103 V C -0.046 176.016 176.094 -0.055 0.000 1.028 103 V CA -0.637 61.652 62.300 -0.018 0.000 0.860 103 V CB 1.839 33.658 31.823 -0.007 0.000 0.991 103 V HN 0.958 nan 8.190 nan 0.000 0.427 104 E N 3.617 123.779 120.200 -0.064 0.000 2.259 104 E HA 0.582 4.932 4.350 0.000 0.000 0.281 104 E C -1.455 175.014 176.600 -0.218 0.000 1.027 104 E CA -0.319 55.999 56.400 -0.138 0.000 0.838 104 E CB 1.650 31.306 29.700 -0.073 0.000 1.066 104 E HN 0.484 nan 8.360 nan 0.000 0.401 105 V N 5.331 125.007 119.914 -0.398 0.000 2.656 105 V HA 0.334 4.454 4.120 0.000 0.000 0.307 105 V C -0.751 174.963 176.094 -0.633 0.000 1.051 105 V CA -0.803 61.230 62.300 -0.445 0.000 0.893 105 V CB 1.864 33.329 31.823 -0.598 0.000 0.999 105 V HN 0.707 nan 8.190 nan 0.000 0.426 106 H N 4.316 123.327 119.070 -0.098 0.000 2.667 106 H HA 0.497 5.053 4.556 0.000 0.000 0.353 106 H C 0.606 175.933 175.328 -0.002 0.000 1.072 106 H CA -0.512 55.519 56.048 -0.028 0.000 1.214 106 H CB 2.658 32.416 29.762 -0.007 0.000 1.600 106 H HN 0.482 nan 8.280 nan 0.000 0.527 107 I N 1.153 121.824 120.570 0.169 0.000 2.233 107 I HA -0.171 3.999 4.170 0.000 0.000 0.243 107 I C 1.333 177.498 176.117 0.080 0.000 1.093 107 I CA 0.895 62.290 61.300 0.159 0.000 1.380 107 I CB 0.115 38.286 38.000 0.285 0.000 1.067 107 I HN 0.428 nan 8.210 nan 0.000 0.413 108 S N 0.890 116.608 115.700 0.029 0.000 2.632 108 S HA 0.138 4.608 4.470 0.000 0.000 0.267 108 S C 0.106 174.686 174.600 -0.033 0.000 1.276 108 S CA -0.710 57.435 58.200 -0.092 0.000 0.998 108 S CB 1.084 64.124 63.200 -0.266 0.000 0.953 108 S HN 0.221 nan 8.310 nan 0.000 0.547 109 N N 1.276 119.942 118.700 -0.058 0.000 2.521 109 N HA 0.151 4.891 4.740 0.000 0.000 0.236 109 N C 1.078 176.512 175.510 -0.126 0.000 1.067 109 N CA -0.891 52.136 53.050 -0.038 0.000 0.939 109 N CB -0.271 38.215 38.487 -0.001 0.000 1.201 109 N HN 0.771 nan 8.380 nan 0.000 0.511 110 I N 0.239 120.662 120.570 -0.245 0.000 2.530 110 I HA -0.175 3.995 4.170 0.000 0.000 0.257 110 I C 0.888 176.770 176.117 -0.393 0.000 1.179 110 I CA 1.080 62.173 61.300 -0.346 0.000 1.440 110 I CB -0.309 37.404 38.000 -0.478 0.000 1.087 110 I HN 0.369 nan 8.210 nan 0.000 0.440 111 H N 1.465 120.411 119.070 -0.206 0.000 2.547 111 H HA 0.081 4.637 4.556 0.000 0.000 0.272 111 H C 1.180 176.294 175.328 -0.357 0.000 0.989 111 H CA 0.768 56.560 56.048 -0.427 0.000 1.214 111 H CB 0.045 29.616 29.762 -0.318 0.000 1.389 111 H HN 0.654 nan 8.280 nan 0.000 0.577 112 Q N 0.327 120.073 119.800 -0.090 0.000 2.247 112 Q HA 0.167 4.507 4.340 0.000 0.000 0.204 112 Q C 0.621 176.613 176.000 -0.015 0.000 0.872 112 Q CA -0.074 55.704 55.803 -0.041 0.000 0.951 112 Q CB 1.050 29.765 28.738 -0.040 0.000 1.099 112 Q HN 0.332 nan 8.270 nan 0.000 0.501 113 R N 0.315 120.814 120.500 -0.001 0.000 3.107 113 R HA 0.301 4.641 4.340 0.000 0.000 0.220 113 R C -0.359 175.875 176.300 -0.111 0.000 1.602 113 R CA -0.906 55.149 56.100 -0.075 0.000 1.005 113 R CB 0.442 30.648 30.300 -0.157 0.000 2.057 113 R HN 0.000 nan 8.270 nan 0.000 0.531 114 E N 1.718 121.702 120.200 -0.360 0.000 2.437 114 E HA -0.034 4.317 4.350 0.000 0.000 0.263 114 E C -1.890 174.181 176.600 -0.881 0.000 1.030 114 E CA -0.746 55.301 56.400 -0.589 0.000 0.934 114 E CB 0.179 29.328 29.700 -0.918 0.000 0.943 114 E HN 0.244 nan 8.360 nan 0.000 0.444 115 P HA -0.200 nan 4.420 nan 0.000 0.216 115 P C 0.725 177.586 177.300 -0.731 0.000 1.150 115 P CA 1.153 63.602 63.100 -1.085 0.000 0.843 115 P CB -0.032 31.392 31.700 -0.460 0.000 0.787 116 F N -1.043 118.692 119.950 -0.358 0.000 2.546 116 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 116 F C 1.662 177.226 175.800 -0.393 0.000 1.120 116 F CA 0.561 58.407 58.000 -0.256 0.000 1.456 116 F CB -1.230 37.673 39.000 -0.160 0.000 1.088 116 F HN -0.221 nan 8.300 nan 0.000 0.572 117 R N -0.272 119.711 120.500 -0.862 0.000 2.297 117 R HA 0.076 4.416 4.340 0.000 0.000 0.197 117 R C 1.458 177.541 176.300 -0.362 0.000 0.943 117 R CA 0.552 56.088 56.100 -0.940 0.000 1.038 117 R CB -0.656 29.207 30.300 -0.728 0.000 0.957 117 R HN 0.542 nan 8.270 nan 0.000 0.484 118 H N -1.000 117.882 119.070 -0.313 0.000 2.491 118 H HA -0.040 4.516 4.556 0.000 0.000 0.290 118 H C 0.623 175.936 175.328 -0.024 0.000 1.050 118 H CA 0.343 56.296 56.048 -0.159 0.000 1.309 118 H CB 0.207 29.942 29.762 -0.045 0.000 1.392 118 H HN 0.133 nan 8.280 nan 0.000 0.554 119 H N 0.497 119.604 119.070 0.061 0.000 2.457 119 H HA 0.315 4.871 4.556 0.000 0.000 0.335 119 H C -1.014 174.386 175.328 0.120 0.000 1.115 119 H CA -0.294 55.783 56.048 0.048 0.000 1.219 119 H CB 1.937 31.678 29.762 -0.036 0.000 1.471 119 H HN 0.021 nan 8.280 nan 0.000 0.491 120 S N 4.325 119.550 115.700 -0.792 0.000 2.647 120 S HA 0.198 4.669 4.470 0.000 0.000 0.300 120 S C 0.119 174.335 174.600 -0.639 0.000 1.129 120 S CA -0.634 57.251 58.200 -0.524 0.000 1.029 120 S CB 0.562 63.666 63.200 -0.161 0.000 1.007 120 S HN 0.645 nan 8.310 nan 0.000 0.484 121 Y N 3.109 123.253 120.300 -0.260 0.000 2.274 121 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 121 Y C 2.323 178.206 175.900 -0.029 0.000 1.145 121 Y CA 1.270 59.345 58.100 -0.041 0.000 1.203 121 Y CB -0.003 38.502 38.460 0.074 0.000 0.984 121 Y HN 0.591 nan 8.280 nan 0.000 0.533 122 V N -1.245 118.736 119.914 0.113 0.000 2.515 122 V HA -0.270 3.850 4.120 0.000 0.000 0.250 122 V C 2.094 178.220 176.094 0.052 0.000 1.058 122 V CA 1.951 64.297 62.300 0.075 0.000 1.064 122 V CB -0.647 31.207 31.823 0.052 0.000 0.675 122 V HN 0.329 nan 8.190 nan 0.000 0.461 123 S N -0.486 115.231 115.700 0.028 0.000 2.419 123 S HA -0.257 4.213 4.470 0.000 0.000 0.233 123 S C 1.935 176.559 174.600 0.041 0.000 1.016 123 S CA 1.270 59.488 58.200 0.031 0.000 0.974 123 S CB -0.280 62.927 63.200 0.012 0.000 0.786 123 S HN 0.690 nan 8.310 nan 0.000 0.492 124 Q N 0.107 119.942 119.800 0.057 0.000 2.224 124 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 124 Q C 2.272 178.308 176.000 0.061 0.000 0.970 124 Q CA 1.043 56.889 55.803 0.073 0.000 0.865 124 Q CB -0.023 28.783 28.738 0.114 0.000 0.922 124 Q HN 0.266 nan 8.270 nan 0.000 0.445 125 R N 0.549 121.083 120.500 0.057 0.000 2.195 125 R HA 0.211 4.551 4.340 0.000 0.000 0.197 125 R C 0.001 176.321 176.300 0.034 0.000 0.990 125 R CA 0.651 56.778 56.100 0.044 0.000 1.048 125 R CB -0.090 30.237 30.300 0.045 0.000 0.997 125 R HN 0.071 nan 8.270 nan 0.000 0.502 126 A N 1.430 124.269 122.820 0.031 0.000 2.531 126 A HA 0.038 4.358 4.320 0.000 0.000 0.236 126 A C 0.223 177.819 177.584 0.020 0.000 1.062 126 A CA 0.320 52.370 52.037 0.021 0.000 0.760 126 A CB 0.121 19.131 19.000 0.017 0.000 0.995 126 A HN 0.504 nan 8.150 nan 0.000 0.501 127 D N 1.747 122.156 120.400 0.015 0.000 2.097 127 D HA 0.000 4.640 4.640 0.000 0.000 0.197 127 D C 1.001 177.308 176.300 0.011 0.000 0.984 127 D CA 1.969 55.977 54.000 0.013 0.000 0.826 127 D CB 0.058 40.864 40.800 0.010 0.000 0.973 127 D HN 0.677 nan 8.370 nan 0.000 0.460 128 G N -0.401 108.406 108.800 0.011 0.000 2.612 128 G HA2 0.512 4.472 3.960 0.000 0.000 0.298 128 G HA3 0.512 4.472 3.960 0.000 0.000 0.298 128 G C -1.358 173.553 174.900 0.017 0.000 1.336 128 G CA -0.388 44.719 45.100 0.012 0.000 0.953 128 G HN -0.031 nan 8.290 nan 0.000 0.482 129 V N 0.636 120.568 119.914 0.030 0.000 2.577 129 V HA 0.567 4.687 4.120 0.000 0.000 0.303 129 V C -0.564 175.571 176.094 0.068 0.000 1.042 129 V CA -0.709 61.621 62.300 0.051 0.000 0.872 129 V CB 1.701 33.574 31.823 0.083 0.000 0.998 129 V HN 0.601 nan 8.190 nan 0.000 0.423 130 V N 3.609 123.563 119.914 0.067 0.000 2.487 130 V HA 0.907 5.027 4.120 0.000 0.000 0.298 130 V C 0.111 176.277 176.094 0.119 0.000 1.028 130 V CA -0.339 62.019 62.300 0.097 0.000 0.860 130 V CB 1.733 33.623 31.823 0.112 0.000 0.991 130 V HN 1.050 nan 8.190 nan 0.000 0.427 131 A N 3.099 126.008 122.820 0.148 0.000 2.393 131 A HA 0.786 5.106 4.320 0.000 0.000 0.306 131 A C 0.767 178.424 177.584 0.121 0.000 1.050 131 A CA 0.018 52.152 52.037 0.162 0.000 0.724 131 A CB 1.570 20.680 19.000 0.183 0.000 1.248 131 A HN 2.040 nan 8.150 nan 0.000 0.424 132 G N -0.008 108.849 108.800 0.095 0.000 2.148 132 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 132 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 132 G C 0.669 175.611 174.900 0.071 0.000 0.981 132 G CA 0.474 45.611 45.100 0.062 0.000 0.670 132 G HN 1.241 nan 8.290 nan 0.000 0.528 133 C N 1.434 120.790 119.300 0.093 0.000 2.480 133 C HA 0.586 5.046 4.460 0.000 0.000 0.317 133 C C 2.083 177.099 174.990 0.044 0.000 1.300 133 C CA 0.307 59.384 59.018 0.099 0.000 1.706 133 C CB -1.663 26.188 27.740 0.184 0.000 1.840 133 C HN 1.854 nan 8.230 nan 0.000 0.596 134 G N 1.325 110.156 108.800 0.053 0.000 2.598 134 G HA2 -0.275 3.685 3.960 0.000 0.000 0.269 134 G HA3 -0.275 3.685 3.960 0.000 0.000 0.269 134 G C 0.834 175.792 174.900 0.097 0.000 1.289 134 G CA 0.568 45.707 45.100 0.065 0.000 0.926 134 G HN 1.010 nan 8.290 nan 0.000 0.567 135 V N -1.926 118.057 119.914 0.114 0.000 2.913 135 V HA -0.037 4.083 4.120 0.000 0.000 0.260 135 V C 2.469 178.624 176.094 0.102 0.000 1.098 135 V CA 2.891 65.303 62.300 0.186 0.000 1.121 135 V CB -0.567 31.310 31.823 0.090 0.000 0.714 135 V HN 0.861 nan 8.190 nan 0.000 0.487 136 Q N 1.294 121.060 119.800 -0.057 0.000 2.234 136 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 136 Q C 2.148 177.826 176.000 -0.537 0.000 0.980 136 Q CA 1.811 57.442 55.803 -0.287 0.000 0.869 136 Q CB -0.590 27.949 28.738 -0.331 0.000 0.912 136 Q HN 0.741 nan 8.270 nan 0.000 0.436 137 G N -0.523 108.113 108.800 -0.272 0.000 2.432 137 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 137 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 137 G C 0.769 175.605 174.900 -0.106 0.000 1.135 137 G CA 0.715 45.708 45.100 -0.178 0.000 0.767 137 G HN 0.422 nan 8.290 nan 0.000 0.550 138 Y N 0.375 120.628 120.300 -0.079 0.000 2.207 138 Y HA -0.115 4.435 4.550 0.000 0.000 0.287 138 Y C 2.974 178.865 175.900 -0.014 0.000 1.156 138 Y CA 0.957 59.048 58.100 -0.014 0.000 1.182 138 Y CB -0.221 38.254 38.460 0.026 0.000 0.979 138 Y HN 0.076 nan 8.280 nan 0.000 0.521 139 V N -0.735 119.209 119.914 0.049 0.000 2.379 139 V HA -0.282 3.838 4.120 0.000 0.000 0.245 139 V C 2.037 178.214 176.094 0.137 0.000 1.044 139 V CA 1.624 63.946 62.300 0.036 0.000 1.036 139 V CB -0.822 30.961 31.823 -0.067 0.000 0.664 139 V HN 0.390 nan 8.190 nan 0.000 0.453 140 F N 1.036 121.030 119.950 0.073 0.000 2.126 140 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 140 F C 2.516 178.330 175.800 0.023 0.000 1.096 140 F CA 0.944 58.968 58.000 0.040 0.000 1.255 140 F CB -0.787 38.229 39.000 0.026 0.000 0.997 140 F HN 0.308 nan 8.300 nan 0.000 0.479 141 G N 0.112 109.027 108.800 0.192 0.000 2.446 141 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 141 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 141 G C 1.666 176.619 174.900 0.088 0.000 1.168 141 G CA 1.081 46.239 45.100 0.096 0.000 0.771 141 G HN 0.220 nan 8.290 nan 0.000 0.551 142 V N 0.451 120.432 119.914 0.111 0.000 2.407 142 V HA -0.129 3.991 4.120 0.000 0.000 0.248 142 V C 2.669 178.785 176.094 0.037 0.000 1.055 142 V CA 2.262 64.615 62.300 0.088 0.000 1.049 142 V CB -0.276 31.619 31.823 0.120 0.000 0.662 142 V HN 0.403 nan 8.190 nan 0.000 0.455 143 E N -0.188 120.053 120.200 0.070 0.000 2.106 143 E HA -0.208 4.142 4.350 0.000 0.000 0.192 143 E C 2.286 178.860 176.600 -0.044 0.000 0.984 143 E CA 0.938 57.337 56.400 -0.002 0.000 0.806 143 E CB -0.124 29.653 29.700 0.129 0.000 0.750 143 E HN 0.420 nan 8.360 nan 0.000 0.458 144 R N 0.255 120.763 120.500 0.013 0.000 2.092 144 R HA -0.040 4.300 4.340 0.000 0.000 0.231 144 R C 1.874 178.159 176.300 -0.026 0.000 1.119 144 R CA 1.080 57.175 56.100 -0.008 0.000 0.970 144 R CB -0.323 29.983 30.300 0.011 0.000 0.864 144 R HN 0.150 nan 8.270 nan 0.000 0.440 145 I N 0.936 121.496 120.570 -0.016 0.000 2.286 145 I HA -0.175 3.995 4.170 0.000 0.000 0.248 145 I C 2.206 178.295 176.117 -0.046 0.000 1.115 145 I CA 1.566 62.857 61.300 -0.015 0.000 1.392 145 I CB -1.418 36.586 38.000 0.007 0.000 1.065 145 I HN 0.325 nan 8.210 nan 0.000 0.418 146 A N 0.783 123.538 122.820 -0.107 0.000 1.933 146 A HA -0.116 4.204 4.320 0.000 0.000 0.218 146 A C 2.514 180.017 177.584 -0.135 0.000 1.175 146 A CA 1.939 53.870 52.037 -0.176 0.000 0.628 146 A CB -0.606 18.108 19.000 -0.476 0.000 0.814 146 A HN 0.426 nan 8.150 nan 0.000 0.444 147 A N -0.864 121.886 122.820 -0.116 0.000 1.970 147 A HA 0.206 4.526 4.320 0.000 0.000 0.216 147 A C 2.083 179.647 177.584 -0.034 0.000 1.170 147 A CA 1.091 53.089 52.037 -0.066 0.000 0.645 147 A CB -0.338 18.631 19.000 -0.051 0.000 0.816 147 A HN 0.446 nan 8.150 nan 0.000 0.447 148 L N -1.240 119.966 121.223 -0.029 0.000 2.162 148 L HA -0.003 4.337 4.340 0.000 0.000 0.205 148 L C 2.961 179.826 176.870 -0.007 0.000 1.086 148 L CA 0.830 55.662 54.840 -0.013 0.000 0.778 148 L CB -0.358 41.697 42.059 -0.007 0.000 0.928 148 L HN 0.400 nan 8.230 nan 0.000 0.446 149 A N 0.358 123.172 122.820 -0.010 0.000 1.929 149 A HA 0.080 4.401 4.320 0.000 0.000 0.216 149 A C 1.629 179.212 177.584 -0.000 0.000 1.176 149 A CA 0.891 52.928 52.037 -0.000 0.000 0.628 149 A CB -1.050 17.952 19.000 0.003 0.000 0.816 149 A HN 0.353 nan 8.150 nan 0.000 0.444 150 G N 0.000 108.796 108.800 -0.007 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.100 45.100 0.001 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925