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 2p6t_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTLDKTDIK ILQVLQENGR LTNVELSERV ALSPSPCLRR LKQLEDAGIV DATA SEQUENCE RQYAALLSPE SVNLGLQAFI RVSIRKAKDA REDFAASVRK WPEVLSCFAL DATA SEQUENCE TGETDYLLQA FFTDXNAFSH FVLDTLLSHH GVQDAQSSFV LKEIKHTTSL DATA SEQUENCE PLNHLLK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.001 176.000 0.002 0.000 1.003 3 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 4 L N 0.764 121.988 121.223 0.001 0.000 2.479 4 L HA 0.530 4.870 4.340 -0.000 0.000 0.248 4 L C -0.279 176.589 176.870 -0.004 0.000 1.205 4 L CA 0.074 54.914 54.840 -0.001 0.000 0.817 4 L CB 1.228 43.287 42.059 -0.001 0.000 1.162 4 L HN 0.696 nan 8.230 nan 0.000 0.486 5 T N 2.315 116.866 114.554 -0.006 0.000 2.930 5 T HA 0.479 4.829 4.350 -0.000 0.000 0.313 5 T C -0.489 174.203 174.700 -0.014 0.000 1.019 5 T CA -0.473 61.621 62.100 -0.010 0.000 1.004 5 T CB 0.634 69.498 68.868 -0.008 0.000 0.987 5 T HN 0.203 nan 8.240 nan 0.000 0.456 6 L N 4.042 125.253 121.223 -0.021 0.000 2.289 6 L HA 0.654 4.993 4.340 -0.000 0.000 0.285 6 L C 0.318 177.170 176.870 -0.031 0.000 1.049 6 L CA -0.914 53.910 54.840 -0.025 0.000 0.804 6 L CB 0.834 42.873 42.059 -0.033 0.000 1.195 6 L HN 0.629 nan 8.230 nan 0.000 0.428 7 D N 1.229 121.614 120.400 -0.025 0.000 2.650 7 D HA 0.289 4.929 4.640 -0.000 0.000 0.255 7 D C 0.589 176.874 176.300 -0.025 0.000 1.135 7 D CA -0.755 53.230 54.000 -0.025 0.000 1.099 7 D CB 0.828 41.618 40.800 -0.017 0.000 1.273 7 D HN 0.256 nan 8.370 nan 0.000 0.628 8 K N -0.925 119.462 120.400 -0.022 0.000 2.020 8 K HA -0.155 4.164 4.320 -0.000 0.000 0.212 8 K C 1.938 178.529 176.600 -0.014 0.000 1.050 8 K CA 2.368 58.644 56.287 -0.019 0.000 0.929 8 K CB -0.816 31.676 32.500 -0.014 0.000 0.714 8 K HN 0.717 nan 8.250 nan 0.000 0.443 9 T N -0.026 114.522 114.554 -0.010 0.000 2.962 9 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 9 T C 1.298 175.996 174.700 -0.004 0.000 1.088 9 T CA 1.281 63.377 62.100 -0.006 0.000 1.127 9 T CB -0.139 68.727 68.868 -0.003 0.000 0.883 9 T HN 0.086 nan 8.240 nan 0.000 0.493 10 D N 1.253 121.648 120.400 -0.008 0.000 2.183 10 D HA 0.085 4.725 4.640 -0.000 0.000 0.205 10 D C 2.139 178.434 176.300 -0.008 0.000 0.962 10 D CA 0.318 54.314 54.000 -0.006 0.000 0.849 10 D CB -0.128 40.666 40.800 -0.009 0.000 0.978 10 D HN 0.281 nan 8.370 nan 0.000 0.488 11 I N 1.360 121.919 120.570 -0.017 0.000 2.142 11 I HA -0.214 3.956 4.170 -0.000 0.000 0.240 11 I C 2.352 178.463 176.117 -0.010 0.000 1.078 11 I CA 1.020 62.307 61.300 -0.022 0.000 1.343 11 I CB -0.914 37.064 38.000 -0.036 0.000 1.046 11 I HN -0.015 nan 8.210 nan 0.000 0.405 12 K N 1.184 121.580 120.400 -0.007 0.000 2.074 12 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 12 K C 2.143 178.747 176.600 0.006 0.000 1.048 12 K CA 1.531 57.818 56.287 -0.000 0.000 0.926 12 K CB -0.265 32.235 32.500 -0.000 0.000 0.713 12 K HN 0.205 nan 8.250 nan 0.000 0.444 13 I N 0.685 121.260 120.570 0.008 0.000 2.151 13 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 13 I C 2.054 178.185 176.117 0.023 0.000 1.080 13 I CA 1.453 62.764 61.300 0.018 0.000 1.339 13 I CB -0.235 37.777 38.000 0.020 0.000 1.039 13 I HN 0.200 nan 8.210 nan 0.000 0.409 14 L N -0.528 120.702 121.223 0.013 0.000 2.056 14 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 14 L C 2.694 179.569 176.870 0.009 0.000 1.078 14 L CA 1.058 55.903 54.840 0.008 0.000 0.749 14 L CB -0.772 41.285 42.059 -0.004 0.000 0.901 14 L HN 0.258 nan 8.230 nan 0.000 0.433 15 Q N -0.049 119.755 119.800 0.007 0.000 2.030 15 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 15 Q C 2.488 178.496 176.000 0.013 0.000 0.986 15 Q CA 1.680 57.488 55.803 0.008 0.000 0.843 15 Q CB -0.607 28.134 28.738 0.005 0.000 0.904 15 Q HN 0.387 nan 8.270 nan 0.000 0.420 16 V N 1.404 121.328 119.914 0.017 0.000 2.287 16 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 16 V C 2.469 178.583 176.094 0.034 0.000 1.053 16 V CA 1.512 63.826 62.300 0.022 0.000 1.027 16 V CB -0.595 31.241 31.823 0.022 0.000 0.646 16 V HN 0.289 nan 8.190 nan 0.000 0.447 17 L N -0.688 120.564 121.223 0.047 0.000 2.093 17 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 17 L C 2.658 179.566 176.870 0.063 0.000 1.085 17 L CA 1.396 56.285 54.840 0.082 0.000 0.755 17 L CB -0.569 41.565 42.059 0.124 0.000 0.904 17 L HN 0.389 nan 8.230 nan 0.000 0.435 18 Q N -0.274 119.542 119.800 0.026 0.000 2.368 18 Q HA -0.211 4.129 4.340 -0.000 0.000 0.210 18 Q C 1.559 177.566 176.000 0.012 0.000 0.982 18 Q CA 1.226 57.032 55.803 0.006 0.000 0.884 18 Q CB 0.129 28.864 28.738 -0.006 0.000 0.933 18 Q HN 0.634 nan 8.270 nan 0.000 0.460 19 E N -0.337 119.875 120.200 0.021 0.000 2.290 19 E HA 0.075 4.425 4.350 -0.000 0.000 0.199 19 E C 0.274 176.890 176.600 0.028 0.000 0.912 19 E CA 0.106 56.516 56.400 0.018 0.000 0.924 19 E CB 0.477 30.185 29.700 0.013 0.000 0.901 19 E HN 0.282 nan 8.360 nan 0.000 0.487 20 N N 1.387 120.109 118.700 0.038 0.000 3.012 20 N HA 0.123 4.863 4.740 -0.000 0.000 0.270 20 N C 0.422 175.971 175.510 0.066 0.000 1.469 20 N CA -0.031 53.043 53.050 0.040 0.000 0.928 20 N CB 1.430 39.934 38.487 0.027 0.000 1.219 20 N HN 0.054 nan 8.380 nan 0.000 0.492 21 G N 0.278 109.135 108.800 0.095 0.000 2.708 21 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.210 21 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.210 21 G C 1.295 176.245 174.900 0.085 0.000 1.141 21 G CA 0.265 45.475 45.100 0.183 0.000 0.788 21 G HN 0.339 nan 8.290 nan 0.000 0.531 22 R N -0.744 119.770 120.500 0.024 0.000 2.508 22 R HA 0.350 4.690 4.340 -0.000 0.000 0.300 22 R C 0.330 176.609 176.300 -0.034 0.000 0.970 22 R CA -0.394 55.688 56.100 -0.029 0.000 1.102 22 R CB 0.032 30.324 30.300 -0.014 0.000 1.246 22 R HN 0.195 nan 8.270 nan 0.000 0.539 23 L N 1.786 122.999 121.223 -0.016 0.000 2.483 23 L HA 0.027 4.367 4.340 -0.000 0.000 0.275 23 L C 1.209 178.059 176.870 -0.035 0.000 1.220 23 L CA 0.274 55.105 54.840 -0.016 0.000 0.833 23 L CB 0.708 42.767 42.059 0.001 0.000 1.102 23 L HN 0.258 nan 8.230 nan 0.000 0.490 24 T N -1.178 113.358 114.554 -0.029 0.000 2.689 24 T HA -0.013 4.337 4.350 -0.000 0.000 0.308 24 T C 0.839 175.521 174.700 -0.030 0.000 1.021 24 T CA 0.032 62.111 62.100 -0.035 0.000 0.973 24 T CB 0.493 69.346 68.868 -0.026 0.000 1.113 24 T HN 0.658 nan 8.240 nan 0.000 0.522 25 N N -1.024 117.658 118.700 -0.029 0.000 2.250 25 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 25 N C 1.733 177.237 175.510 -0.011 0.000 1.017 25 N CA 0.937 53.976 53.050 -0.019 0.000 0.866 25 N CB -0.371 38.105 38.487 -0.019 0.000 0.985 25 N HN 0.459 nan 8.380 nan 0.000 0.429 26 V N 0.926 120.833 119.914 -0.012 0.000 2.237 26 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 26 V C 2.029 178.119 176.094 -0.006 0.000 1.046 26 V CA 1.804 64.099 62.300 -0.008 0.000 1.007 26 V CB -0.752 31.066 31.823 -0.009 0.000 0.638 26 V HN 0.361 nan 8.190 nan 0.000 0.445 27 E N 0.016 120.212 120.200 -0.007 0.000 2.049 27 E HA -0.294 4.056 4.350 -0.000 0.000 0.198 27 E C 2.191 178.791 176.600 -0.000 0.000 1.007 27 E CA 1.746 58.144 56.400 -0.004 0.000 0.809 27 E CB -0.365 29.332 29.700 -0.005 0.000 0.749 27 E HN 0.426 nan 8.360 nan 0.000 0.450 28 L N 1.241 122.464 121.223 -0.000 0.000 2.129 28 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 28 L C 2.445 179.319 176.870 0.006 0.000 1.087 28 L CA 2.001 56.845 54.840 0.006 0.000 0.757 28 L CB -0.347 41.717 42.059 0.009 0.000 0.896 28 L HN 0.122 nan 8.230 nan 0.000 0.434 29 S N -1.866 113.836 115.700 0.002 0.000 2.428 29 S HA -0.127 4.343 4.470 -0.000 0.000 0.230 29 S C 1.729 176.330 174.600 0.002 0.000 1.014 29 S CA 0.987 59.188 58.200 0.002 0.000 0.957 29 S CB -0.448 62.752 63.200 -0.000 0.000 0.784 29 S HN 0.628 nan 8.310 nan 0.000 0.499 30 E N 1.054 121.255 120.200 0.001 0.000 2.122 30 E HA 0.085 4.435 4.350 -0.000 0.000 0.190 30 E C 2.368 178.969 176.600 0.002 0.000 0.977 30 E CA 0.271 56.672 56.400 0.001 0.000 0.820 30 E CB -0.083 29.617 29.700 -0.000 0.000 0.770 30 E HN 0.501 nan 8.360 nan 0.000 0.462 31 R N 0.773 121.275 120.500 0.003 0.000 2.148 31 R HA -0.077 4.263 4.340 -0.000 0.000 0.227 31 R C 2.223 178.526 176.300 0.004 0.000 1.103 31 R CA 1.327 57.430 56.100 0.004 0.000 0.983 31 R CB 0.024 30.328 30.300 0.006 0.000 0.874 31 R HN 0.156 nan 8.270 nan 0.000 0.451 32 V N -3.999 115.918 119.914 0.005 0.000 3.578 32 V HA 0.489 4.609 4.120 -0.000 0.000 0.290 32 V C 0.571 176.667 176.094 0.002 0.000 1.376 32 V CA 0.133 62.436 62.300 0.004 0.000 1.083 32 V CB 0.364 32.191 31.823 0.006 0.000 0.911 32 V HN 0.151 nan 8.190 nan 0.000 0.433 33 A N 0.098 122.919 122.820 0.002 0.000 2.648 33 A HA -0.094 4.226 4.320 -0.000 0.000 0.297 33 A C -0.454 177.130 177.584 0.001 0.000 1.467 33 A CA 1.256 53.294 52.037 0.001 0.000 0.731 33 A CB -2.267 16.733 19.000 0.000 0.000 1.085 33 A HN 0.724 nan 8.150 nan 0.000 0.437 34 L N -0.370 120.854 121.223 0.001 0.000 2.327 34 L HA 0.755 5.095 4.340 -0.000 0.000 0.258 34 L C 0.850 177.720 176.870 0.001 0.000 1.024 34 L CA 0.159 54.999 54.840 0.001 0.000 0.825 34 L CB 1.966 44.026 42.059 0.002 0.000 1.386 34 L HN 0.713 nan 8.230 nan 0.000 0.417 35 S N 1.348 117.048 115.700 0.000 0.000 2.533 35 S HA 0.213 4.682 4.470 -0.000 0.000 0.282 35 S C -1.706 172.894 174.600 -0.000 0.000 1.304 35 S CA -0.820 57.380 58.200 -0.000 0.000 1.063 35 S CB 0.778 63.978 63.200 -0.000 0.000 0.881 35 S HN 0.421 nan 8.310 nan 0.000 0.493 36 P HA -0.166 nan 4.420 nan 0.000 0.218 36 P C 1.717 179.016 177.300 -0.001 0.000 1.154 36 P CA 1.414 64.513 63.100 -0.002 0.000 0.872 36 P CB -0.059 31.639 31.700 -0.004 0.000 0.790 37 S N -0.795 114.905 115.700 -0.001 0.000 2.351 37 S HA -0.086 4.384 4.470 -0.000 0.000 0.220 37 S C -0.384 174.216 174.600 0.001 0.000 1.035 37 S CA 2.238 60.438 58.200 -0.000 0.000 1.031 37 S CB -1.847 61.353 63.200 -0.001 0.000 0.928 37 S HN 0.138 nan 8.310 nan 0.000 0.433 38 P HA 0.018 nan 4.420 nan 0.000 0.220 38 P C 2.012 179.315 177.300 0.005 0.000 1.152 38 P CA 0.838 63.940 63.100 0.003 0.000 0.812 38 P CB -0.542 31.159 31.700 0.002 0.000 0.792 39 C N 0.346 119.649 119.300 0.004 0.000 2.359 39 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 39 C C 2.626 177.621 174.990 0.010 0.000 1.192 39 C CA 1.213 60.235 59.018 0.007 0.000 1.759 39 C CB -1.896 25.847 27.740 0.005 0.000 2.038 39 C HN 0.119 nan 8.230 nan 0.000 0.448 40 L N 1.929 123.156 121.223 0.007 0.000 1.991 40 L HA -0.216 4.124 4.340 -0.000 0.000 0.221 40 L C 2.806 179.683 176.870 0.012 0.000 1.079 40 L CA 2.860 57.705 54.840 0.008 0.000 0.778 40 L CB -1.333 40.727 42.059 0.002 0.000 0.893 40 L HN 0.558 nan 8.230 nan 0.000 0.437 41 R N -1.110 119.395 120.500 0.009 0.000 2.112 41 R HA -0.250 4.089 4.340 -0.000 0.000 0.242 41 R C 2.485 178.793 176.300 0.014 0.000 1.137 41 R CA 1.799 57.905 56.100 0.010 0.000 0.944 41 R CB -0.368 29.937 30.300 0.007 0.000 0.857 41 R HN 0.279 nan 8.270 nan 0.000 0.435 42 R N 0.862 121.370 120.500 0.013 0.000 2.097 42 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 42 R C 2.309 178.623 176.300 0.023 0.000 1.135 42 R CA 1.832 57.941 56.100 0.015 0.000 0.934 42 R CB -1.226 29.081 30.300 0.012 0.000 0.846 42 R HN 0.378 nan 8.270 nan 0.000 0.431 43 L N 1.683 122.924 121.223 0.031 0.000 2.043 43 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 43 L C 2.165 179.070 176.870 0.058 0.000 1.075 43 L CA 1.967 56.838 54.840 0.052 0.000 0.752 43 L CB -0.597 41.500 42.059 0.063 0.000 0.891 43 L HN 0.022 nan 8.230 nan 0.000 0.432 44 K N -0.338 120.089 120.400 0.044 0.000 2.097 44 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 44 K C 2.219 178.839 176.600 0.033 0.000 1.050 44 K CA 1.655 57.967 56.287 0.042 0.000 0.938 44 K CB -0.209 32.308 32.500 0.028 0.000 0.718 44 K HN 0.564 nan 8.250 nan 0.000 0.442 45 Q N 0.203 120.017 119.800 0.024 0.000 2.084 45 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 45 Q C 2.184 178.194 176.000 0.017 0.000 0.978 45 Q CA 1.382 57.195 55.803 0.017 0.000 0.844 45 Q CB -0.036 28.710 28.738 0.012 0.000 0.898 45 Q HN 0.242 nan 8.270 nan 0.000 0.426 46 L N 0.153 121.388 121.223 0.020 0.000 2.131 46 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 46 L C 2.110 178.987 176.870 0.012 0.000 1.092 46 L CA 1.340 56.188 54.840 0.014 0.000 0.759 46 L CB -0.299 41.771 42.059 0.018 0.000 0.903 46 L HN 0.313 nan 8.230 nan 0.000 0.435 47 E N -0.229 119.988 120.200 0.028 0.000 2.046 47 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 47 E C 1.632 178.244 176.600 0.019 0.000 0.982 47 E CA 1.019 57.435 56.400 0.027 0.000 0.800 47 E CB -0.010 29.731 29.700 0.068 0.000 0.756 47 E HN 0.342 nan 8.360 nan 0.000 0.449 48 D N 0.253 120.666 120.400 0.022 0.000 2.263 48 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 48 D C 1.389 177.695 176.300 0.010 0.000 0.971 48 D CA 0.833 54.843 54.000 0.016 0.000 0.867 48 D CB 0.007 40.816 40.800 0.016 0.000 0.929 48 D HN 0.162 nan 8.370 nan 0.000 0.492 49 A N -0.897 121.928 122.820 0.008 0.000 2.251 49 A HA 0.446 4.765 4.320 -0.000 0.000 0.209 49 A C 1.841 179.427 177.584 0.002 0.000 1.187 49 A CA 0.994 53.033 52.037 0.005 0.000 0.823 49 A CB -0.075 18.927 19.000 0.004 0.000 0.846 49 A HN 0.229 nan 8.150 nan 0.000 0.486 50 G N -0.834 107.965 108.800 -0.001 0.000 2.176 50 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.253 50 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.253 50 G C 0.834 175.726 174.900 -0.013 0.000 0.979 50 G CA 0.546 45.643 45.100 -0.005 0.000 0.641 50 G HN 0.407 nan 8.290 nan 0.000 0.530 51 I N 0.484 121.046 120.570 -0.015 0.000 2.163 51 I HA -0.013 4.157 4.170 -0.000 0.000 0.240 51 I C 1.543 177.630 176.117 -0.050 0.000 1.081 51 I CA 1.157 62.444 61.300 -0.022 0.000 1.353 51 I CB -0.222 37.769 38.000 -0.016 0.000 1.054 51 I HN 0.070 nan 8.210 nan 0.000 0.407 52 V N 2.648 122.520 119.914 -0.071 0.000 2.356 52 V HA 0.083 4.203 4.120 -0.000 0.000 0.258 52 V C 1.379 177.388 176.094 -0.142 0.000 1.065 52 V CA 0.067 62.275 62.300 -0.153 0.000 0.935 52 V CB 0.451 32.149 31.823 -0.208 0.000 1.061 52 V HN 0.284 nan 8.190 nan 0.000 0.484 53 R N 3.379 123.800 120.500 -0.131 0.000 2.119 53 R HA 0.108 4.448 4.340 -0.000 0.000 0.222 53 R C 0.749 176.992 176.300 -0.094 0.000 1.088 53 R CA 0.891 56.941 56.100 -0.083 0.000 0.984 53 R CB 0.347 30.615 30.300 -0.053 0.000 0.884 53 R HN 0.783 nan 8.270 nan 0.000 0.447 54 Q N -1.174 118.522 119.800 -0.173 0.000 2.574 54 Q HA 0.121 4.461 4.340 -0.000 0.000 0.265 54 Q C -2.083 173.782 176.000 -0.226 0.000 0.975 54 Q CA -0.705 55.024 55.803 -0.123 0.000 0.923 54 Q CB 1.057 29.770 28.738 -0.042 0.000 1.518 54 Q HN 0.137 nan 8.270 nan 0.000 0.401 55 Y N 0.680 120.981 120.300 0.002 0.000 2.335 55 Y HA 0.783 5.333 4.550 -0.000 0.000 0.339 55 Y C 0.138 176.037 175.900 -0.002 0.000 0.987 55 Y CA -0.095 58.005 58.100 0.000 0.000 1.140 55 Y CB 2.124 40.584 38.460 -0.001 0.000 1.173 55 Y HN 0.623 nan 8.280 nan 0.000 0.486 56 A N 1.949 124.847 122.820 0.129 0.000 2.498 56 A HA 0.898 5.218 4.320 -0.000 0.000 0.298 56 A C -1.137 176.482 177.584 0.058 0.000 1.075 56 A CA -0.764 51.317 52.037 0.073 0.000 0.714 56 A CB 0.906 19.929 19.000 0.038 0.000 1.299 56 A HN 0.786 nan 8.150 nan 0.000 0.407 57 A N 0.768 123.609 122.820 0.035 0.000 2.331 57 A HA 0.646 4.966 4.320 -0.000 0.000 0.283 57 A C -0.817 176.772 177.584 0.008 0.000 1.142 57 A CA -0.174 51.875 52.037 0.020 0.000 0.812 57 A CB -0.145 18.861 19.000 0.010 0.000 1.074 57 A HN 0.807 nan 8.150 nan 0.000 0.497 58 L N 3.105 124.332 121.223 0.007 0.000 2.298 58 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 58 L C -0.164 176.698 176.870 -0.012 0.000 1.013 58 L CA 0.273 55.114 54.840 0.001 0.000 0.824 58 L CB 1.142 43.211 42.059 0.017 0.000 1.221 58 L HN 0.595 nan 8.230 nan 0.000 0.418 59 L N 0.837 122.037 121.223 -0.040 0.000 2.387 59 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 59 L C 0.556 177.384 176.870 -0.070 0.000 1.059 59 L CA -0.580 54.227 54.840 -0.055 0.000 0.801 59 L CB 1.649 43.663 42.059 -0.075 0.000 1.223 59 L HN 0.508 nan 8.230 nan 0.000 0.456 60 S N 1.125 116.789 115.700 -0.059 0.000 2.404 60 S HA 0.265 4.735 4.470 -0.000 0.000 0.309 60 S C -1.624 172.920 174.600 -0.093 0.000 1.076 60 S CA -1.558 56.607 58.200 -0.059 0.000 1.095 60 S CB 0.914 64.099 63.200 -0.024 0.000 0.972 60 S HN 0.334 nan 8.310 nan 0.000 0.484 61 P HA -0.219 nan 4.420 nan 0.000 0.217 61 P C 1.363 178.619 177.300 -0.072 0.000 1.162 61 P CA 1.197 64.186 63.100 -0.185 0.000 0.901 61 P CB 0.173 31.716 31.700 -0.261 0.000 0.793 62 E N -0.338 119.844 120.200 -0.030 0.000 2.086 62 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 62 E C 2.133 178.726 176.600 -0.012 0.000 1.012 62 E CA 2.157 58.555 56.400 -0.003 0.000 0.812 62 E CB -0.976 28.729 29.700 0.008 0.000 0.743 62 E HN 0.139 nan 8.360 nan 0.000 0.453 63 S N -0.570 115.117 115.700 -0.021 0.000 2.419 63 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 63 S C 1.424 176.008 174.600 -0.026 0.000 1.019 63 S CA 1.346 59.533 58.200 -0.021 0.000 0.982 63 S CB -0.320 62.866 63.200 -0.024 0.000 0.789 63 S HN 0.302 nan 8.310 nan 0.000 0.490 64 V N -0.709 119.182 119.914 -0.039 0.000 2.993 64 V HA 0.512 4.631 4.120 -0.000 0.000 0.377 64 V C 0.544 176.621 176.094 -0.028 0.000 1.318 64 V CA 0.109 62.386 62.300 -0.039 0.000 1.312 64 V CB -1.433 30.355 31.823 -0.059 0.000 1.342 64 V HN 0.490 nan 8.190 nan 0.000 0.544 65 N N 0.414 119.107 118.700 -0.013 0.000 2.765 65 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 65 N C -0.013 175.509 175.510 0.020 0.000 1.063 65 N CA 1.251 54.303 53.050 0.004 0.000 0.862 65 N CB -1.312 37.177 38.487 0.004 0.000 1.145 65 N HN 0.733 nan 8.380 nan 0.000 0.581 66 L N -0.272 120.957 121.223 0.010 0.000 2.384 66 L HA 0.272 4.612 4.340 -0.000 0.000 0.258 66 L C 1.791 178.719 176.870 0.098 0.000 1.266 66 L CA 0.176 55.048 54.840 0.055 0.000 1.162 66 L CB 0.062 42.124 42.059 0.005 0.000 1.375 66 L HN 0.261 nan 8.230 nan 0.000 0.420 67 G N 2.422 111.279 108.800 0.094 0.000 2.623 67 G HA2 0.036 3.996 3.960 -0.000 0.000 0.214 67 G HA3 0.036 3.996 3.960 -0.000 0.000 0.214 67 G C 0.475 175.442 174.900 0.112 0.000 1.138 67 G CA -0.078 45.075 45.100 0.087 0.000 0.794 67 G HN 0.377 nan 8.290 nan 0.000 0.535 68 L N 1.043 122.354 121.223 0.146 0.000 2.295 68 L HA 0.442 4.781 4.340 -0.000 0.000 0.281 68 L C -0.332 176.651 176.870 0.188 0.000 1.018 68 L CA -0.646 54.268 54.840 0.123 0.000 0.841 68 L CB 1.727 43.809 42.059 0.037 0.000 1.218 68 L HN 0.062 nan 8.230 nan 0.000 0.424 69 Q N 3.689 123.540 119.800 0.085 0.000 2.241 69 Q HA 0.718 5.058 4.340 -0.000 0.000 0.254 69 Q C -1.050 174.865 176.000 -0.141 0.000 0.917 69 Q CA -0.514 55.135 55.803 -0.257 0.000 0.919 69 Q CB 1.850 30.376 28.738 -0.352 0.000 1.237 69 Q HN 0.754 nan 8.270 nan 0.000 0.434 70 A N 3.382 126.025 122.820 -0.295 0.000 2.350 70 A HA 0.778 5.098 4.320 -0.000 0.000 0.318 70 A C -1.562 175.676 177.584 -0.577 0.000 1.132 70 A CA -0.597 51.271 52.037 -0.281 0.000 0.811 70 A CB 0.936 19.827 19.000 -0.181 0.000 1.313 70 A HN 0.726 nan 8.150 nan 0.000 0.454 71 F N 0.773 120.577 119.950 -0.243 0.000 2.610 71 F HA 0.428 4.955 4.527 -0.000 0.000 0.355 71 F C -0.369 175.372 175.800 -0.098 0.000 1.140 71 F CA -0.057 57.873 58.000 -0.117 0.000 1.037 71 F CB 1.530 40.470 39.000 -0.100 0.000 1.287 71 F HN 0.306 nan 8.300 nan 0.000 0.457 72 I N 3.952 124.602 120.570 0.133 0.000 2.297 72 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 72 I C 0.148 176.385 176.117 0.201 0.000 1.033 72 I CA -0.528 60.876 61.300 0.172 0.000 1.253 72 I CB 0.875 39.054 38.000 0.299 0.000 1.396 72 I HN 0.385 nan 8.210 nan 0.000 0.476 73 R N 5.510 126.099 120.500 0.148 0.000 2.308 73 R HA 0.387 4.726 4.340 -0.000 0.000 0.325 73 R C -0.719 175.665 176.300 0.139 0.000 1.161 73 R CA -0.337 55.850 56.100 0.145 0.000 1.022 73 R CB 0.592 30.947 30.300 0.091 0.000 1.091 73 R HN 0.388 nan 8.270 nan 0.000 0.497 74 V N 1.433 121.460 119.914 0.188 0.000 2.617 74 V HA 0.258 4.378 4.120 -0.000 0.000 0.298 74 V C 0.266 176.428 176.094 0.113 0.000 1.048 74 V CA -0.444 61.939 62.300 0.138 0.000 0.964 74 V CB 1.894 33.816 31.823 0.165 0.000 1.004 74 V HN 0.564 nan 8.190 nan 0.000 0.466 75 S N 3.118 118.833 115.700 0.026 0.000 2.519 75 S HA 0.638 5.108 4.470 -0.000 0.000 0.309 75 S C -0.842 173.725 174.600 -0.056 0.000 1.100 75 S CA -0.456 57.754 58.200 0.016 0.000 1.059 75 S CB 0.937 64.140 63.200 0.005 0.000 1.008 75 S HN 0.518 nan 8.310 nan 0.000 0.478 76 I N 4.551 125.111 120.570 -0.017 0.000 2.440 76 I HA 0.444 4.614 4.170 -0.000 0.000 0.294 76 I C 0.683 176.778 176.117 -0.037 0.000 0.995 76 I CA -0.483 60.759 61.300 -0.095 0.000 1.306 76 I CB 1.044 39.068 38.000 0.040 0.000 1.407 76 I HN 0.702 nan 8.210 nan 0.000 0.501 77 R N 3.273 123.742 120.500 -0.051 0.000 2.774 77 R HA 0.114 4.454 4.340 -0.000 0.000 0.269 77 R C -0.306 176.005 176.300 0.017 0.000 1.068 77 R CA -0.492 55.603 56.100 -0.007 0.000 1.180 77 R CB 0.308 30.613 30.300 0.008 0.000 1.077 77 R HN 0.284 nan 8.270 nan 0.000 0.513 78 K N 1.304 121.716 120.400 0.021 0.000 2.206 78 K HA 0.299 4.618 4.320 -0.000 0.000 0.268 78 K C -1.119 175.501 176.600 0.034 0.000 1.111 78 K CA -0.021 56.282 56.287 0.026 0.000 0.955 78 K CB 0.664 33.175 32.500 0.018 0.000 1.406 78 K HN 0.617 nan 8.250 nan 0.000 0.427 79 A N 3.202 126.049 122.820 0.045 0.000 3.423 79 A HA 0.488 4.808 4.320 -0.000 0.000 0.226 79 A C 0.303 177.917 177.584 0.050 0.000 1.055 79 A CA -0.374 51.692 52.037 0.050 0.000 0.786 79 A CB 0.588 19.629 19.000 0.068 0.000 1.400 79 A HN 0.549 nan 8.150 nan 0.000 0.673 80 K N -1.382 119.050 120.400 0.053 0.000 2.286 80 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 80 K C 0.335 176.974 176.600 0.066 0.000 1.078 80 K CA 0.943 57.261 56.287 0.053 0.000 0.957 80 K CB -0.029 32.496 32.500 0.042 0.000 1.018 80 K HN 0.446 nan 8.250 nan 0.000 0.484 81 D N 1.563 122.007 120.400 0.073 0.000 2.269 81 D HA 0.023 4.662 4.640 -0.000 0.000 0.208 81 D C 1.676 178.047 176.300 0.117 0.000 0.963 81 D CA 0.887 54.940 54.000 0.089 0.000 0.864 81 D CB 0.097 40.953 40.800 0.092 0.000 0.936 81 D HN 0.386 nan 8.370 nan 0.000 0.505 82 A N 0.842 123.732 122.820 0.116 0.000 1.892 82 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 82 A C 2.178 179.828 177.584 0.110 0.000 1.188 82 A CA 1.955 54.062 52.037 0.117 0.000 0.631 82 A CB -0.570 18.478 19.000 0.080 0.000 0.822 82 A HN 0.207 nan 8.150 nan 0.000 0.447 83 R N -0.630 119.941 120.500 0.118 0.000 2.096 83 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 83 R C 1.767 178.131 176.300 0.106 0.000 1.127 83 R CA 1.779 57.973 56.100 0.156 0.000 0.968 83 R CB -0.101 30.305 30.300 0.178 0.000 0.861 83 R HN 0.503 nan 8.270 nan 0.000 0.440 84 E N 0.537 120.786 120.200 0.081 0.000 2.075 84 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 84 E C 1.641 178.258 176.600 0.028 0.000 0.969 84 E CA 0.836 57.260 56.400 0.040 0.000 0.815 84 E CB -0.355 29.370 29.700 0.043 0.000 0.776 84 E HN 0.385 nan 8.360 nan 0.000 0.457 85 D N 0.853 121.310 120.400 0.095 0.000 2.116 85 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 85 D C 1.831 178.186 176.300 0.090 0.000 0.998 85 D CA 0.908 54.999 54.000 0.151 0.000 0.836 85 D CB -0.447 40.533 40.800 0.300 0.000 0.951 85 D HN 0.094 nan 8.370 nan 0.000 0.449 86 F N 1.837 121.666 119.950 -0.203 0.000 2.075 86 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 86 F C 2.325 177.816 175.800 -0.515 0.000 1.113 86 F CA 1.453 59.104 58.000 -0.581 0.000 1.218 86 F CB -0.679 37.986 39.000 -0.559 0.000 0.984 86 F HN -0.055 nan 8.300 nan 0.000 0.472 87 A N 0.627 123.168 122.820 -0.465 0.000 1.873 87 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 87 A C 2.443 179.745 177.584 -0.469 0.000 1.193 87 A CA 2.532 54.266 52.037 -0.505 0.000 0.629 87 A CB -1.726 17.137 19.000 -0.230 0.000 0.826 87 A HN 0.561 nan 8.150 nan 0.000 0.447 88 A N -1.190 121.451 122.820 -0.299 0.000 2.019 88 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 88 A C 2.438 179.830 177.584 -0.320 0.000 1.164 88 A CA 2.192 54.088 52.037 -0.235 0.000 0.644 88 A CB -0.716 18.216 19.000 -0.114 0.000 0.805 88 A HN 0.635 nan 8.150 nan 0.000 0.449 89 S N -0.704 114.734 115.700 -0.437 0.000 2.377 89 S HA -0.081 4.388 4.470 -0.000 0.000 0.223 89 S C 1.871 175.692 174.600 -1.298 0.000 1.030 89 S CA 1.300 59.130 58.200 -0.617 0.000 0.970 89 S CB -0.452 62.544 63.200 -0.340 0.000 0.830 89 S HN 0.284 nan 8.310 nan 0.000 0.473 90 V N 2.788 121.824 119.914 -1.464 0.000 2.469 90 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 90 V C 2.661 178.349 176.094 -0.676 0.000 1.064 90 V CA 1.944 63.456 62.300 -1.314 0.000 1.066 90 V CB -0.850 30.331 31.823 -1.070 0.000 0.667 90 V HN 0.453 nan 8.190 nan 0.000 0.461 91 R N 0.099 120.279 120.500 -0.534 0.000 2.127 91 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 91 R C 2.098 178.265 176.300 -0.222 0.000 1.134 91 R CA 1.216 57.133 56.100 -0.305 0.000 0.975 91 R CB -0.231 29.924 30.300 -0.242 0.000 0.865 91 R HN 0.349 nan 8.270 nan 0.000 0.447 92 K N -1.086 119.143 120.400 -0.286 0.000 2.426 92 K HA 0.006 4.326 4.320 -0.000 0.000 0.193 92 K C -0.346 176.306 176.600 0.087 0.000 1.028 92 K CA 0.262 56.485 56.287 -0.107 0.000 1.047 92 K CB 0.295 32.744 32.500 -0.084 0.000 0.821 92 K HN 0.085 nan 8.250 nan 0.000 0.513 93 W N 2.977 124.264 121.300 -0.021 0.000 2.433 93 W HA 0.209 4.869 4.660 -0.000 0.000 0.331 93 W C -1.675 174.801 176.519 -0.071 0.000 1.110 93 W CA -2.895 54.447 57.345 -0.004 0.000 1.450 93 W CB 0.149 29.643 29.460 0.057 0.000 1.348 93 W HN -0.014 nan 8.180 nan 0.000 0.415 94 P HA -0.224 nan 4.420 nan 0.000 0.218 94 P C 1.260 178.529 177.300 -0.052 0.000 1.149 94 P CA 1.964 65.078 63.100 0.024 0.000 0.817 94 P CB 0.250 31.957 31.700 0.013 0.000 0.785 95 E N 0.247 120.367 120.200 -0.134 0.000 2.268 95 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 95 E C 0.536 176.916 176.600 -0.366 0.000 0.995 95 E CA 0.556 56.736 56.400 -0.367 0.000 0.836 95 E CB -0.909 28.388 29.700 -0.672 0.000 0.763 95 E HN 0.095 nan 8.360 nan 0.000 0.491 96 V N 2.699 122.508 119.914 -0.176 0.000 2.339 96 V HA 0.009 4.129 4.120 -0.000 0.000 0.261 96 V C 1.079 177.149 176.094 -0.039 0.000 1.058 96 V CA -0.198 62.054 62.300 -0.079 0.000 0.897 96 V CB 0.832 32.722 31.823 0.111 0.000 1.052 96 V HN 0.062 nan 8.190 nan 0.000 0.480 97 L N 3.756 124.963 121.223 -0.026 0.000 2.068 97 L HA 0.117 4.457 4.340 -0.000 0.000 0.204 97 L C 1.234 178.087 176.870 -0.028 0.000 1.076 97 L CA 1.524 56.373 54.840 0.015 0.000 0.753 97 L CB -0.178 41.957 42.059 0.126 0.000 0.910 97 L HN 0.596 nan 8.230 nan 0.000 0.439 98 S N -2.614 113.059 115.700 -0.046 0.000 2.638 98 S HA 0.638 5.108 4.470 -0.000 0.000 0.302 98 S C -1.216 173.234 174.600 -0.250 0.000 1.096 98 S CA -0.724 57.383 58.200 -0.155 0.000 0.953 98 S CB 2.508 65.735 63.200 0.046 0.000 1.107 98 S HN 0.179 nan 8.310 nan 0.000 0.503 99 C N 2.151 121.088 119.300 -0.606 0.000 3.046 99 C HA 0.710 5.170 4.460 -0.000 0.000 0.388 99 C C -2.342 172.231 174.990 -0.696 0.000 1.041 99 C CA -0.716 58.056 59.018 -0.410 0.000 1.241 99 C CB -0.389 27.191 27.740 -0.267 0.000 1.638 99 C HN 0.784 nan 8.230 nan 0.000 0.539 100 F N 4.060 124.129 119.950 0.199 0.000 2.573 100 F HA 0.607 5.134 4.527 -0.000 0.000 0.316 100 F C 0.474 176.398 175.800 0.207 0.000 1.148 100 F CA -0.378 57.727 58.000 0.176 0.000 0.940 100 F CB 1.494 40.566 39.000 0.120 0.000 1.214 100 F HN 0.810 nan 8.300 nan 0.000 0.448 101 A N 5.315 128.319 122.820 0.306 0.000 2.444 101 A HA 0.599 4.919 4.320 -0.000 0.000 0.287 101 A C -0.399 177.204 177.584 0.033 0.000 1.195 101 A CA -0.078 51.965 52.037 0.010 0.000 0.858 101 A CB -0.336 18.632 19.000 -0.054 0.000 1.117 101 A HN 0.778 nan 8.150 nan 0.000 0.521 102 L N 1.987 123.208 121.223 -0.003 0.000 2.365 102 L HA 0.539 4.879 4.340 -0.000 0.000 0.267 102 L C 1.224 178.070 176.870 -0.039 0.000 1.033 102 L CA -0.814 54.030 54.840 0.008 0.000 0.802 102 L CB 1.754 43.833 42.059 0.034 0.000 1.267 102 L HN 0.793 nan 8.230 nan 0.000 0.457 103 T N -1.618 112.919 114.554 -0.028 0.000 2.847 103 T HA 0.677 5.027 4.350 -0.000 0.000 0.279 103 T C 0.373 175.055 174.700 -0.030 0.000 0.984 103 T CA 0.167 62.247 62.100 -0.033 0.000 0.988 103 T CB 1.589 70.440 68.868 -0.028 0.000 1.040 103 T HN 1.093 nan 8.240 nan 0.000 0.528 104 G N 1.286 110.068 108.800 -0.029 0.000 2.615 104 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 104 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 104 G C 0.358 175.244 174.900 -0.024 0.000 1.339 104 G CA 0.092 45.178 45.100 -0.024 0.000 0.884 104 G HN 1.007 nan 8.290 nan 0.000 0.559 105 E N -0.713 119.477 120.200 -0.017 0.000 2.478 105 E HA 0.114 4.463 4.350 -0.000 0.000 0.198 105 E C 0.718 177.313 176.600 -0.009 0.000 1.046 105 E CA 1.154 57.546 56.400 -0.013 0.000 0.870 105 E CB -0.152 29.543 29.700 -0.008 0.000 0.818 105 E HN 0.420 nan 8.360 nan 0.000 0.527 106 T N 1.765 116.315 114.554 -0.006 0.000 2.744 106 T HA 0.084 4.434 4.350 -0.000 0.000 0.291 106 T C 0.007 174.688 174.700 -0.031 0.000 0.957 106 T CA -0.682 61.422 62.100 0.008 0.000 1.002 106 T CB 1.534 70.424 68.868 0.037 0.000 0.919 106 T HN -0.057 nan 8.240 nan 0.000 0.468 107 D N 1.397 121.769 120.400 -0.047 0.000 2.091 107 D HA 0.017 4.657 4.640 -0.000 0.000 0.199 107 D C -0.140 175.927 176.300 -0.388 0.000 0.980 107 D CA 1.595 55.470 54.000 -0.209 0.000 0.831 107 D CB 0.140 40.859 40.800 -0.134 0.000 0.987 107 D HN 0.556 nan 8.370 nan 0.000 0.460 108 Y N -0.934 119.428 120.300 0.103 0.000 2.477 108 Y HA 0.441 4.991 4.550 -0.000 0.000 0.347 108 Y C -0.611 175.399 175.900 0.183 0.000 0.981 108 Y CA -1.232 56.968 58.100 0.166 0.000 1.033 108 Y CB 1.937 40.543 38.460 0.243 0.000 1.245 108 Y HN -0.244 nan 8.280 nan 0.000 0.455 109 L N 3.994 125.447 121.223 0.383 0.000 2.333 109 L HA 0.696 5.036 4.340 -0.000 0.000 0.280 109 L C -1.865 175.216 176.870 0.352 0.000 1.004 109 L CA -0.741 54.306 54.840 0.344 0.000 0.820 109 L CB 0.927 43.184 42.059 0.330 0.000 1.247 109 L HN 0.518 nan 8.230 nan 0.000 0.416 110 L N 4.287 125.685 121.223 0.293 0.000 2.325 110 L HA 0.572 4.912 4.340 -0.000 0.000 0.278 110 L C -0.179 176.732 176.870 0.068 0.000 1.023 110 L CA 0.002 54.960 54.840 0.196 0.000 0.811 110 L CB 1.684 43.884 42.059 0.236 0.000 1.249 110 L HN 0.665 nan 8.230 nan 0.000 0.431 111 Q N 2.146 121.906 119.800 -0.066 0.000 2.348 111 Q HA 0.814 5.154 4.340 -0.000 0.000 0.265 111 Q C -1.424 174.359 176.000 -0.362 0.000 0.998 111 Q CA -0.538 55.010 55.803 -0.425 0.000 0.831 111 Q CB 1.662 30.221 28.738 -0.300 0.000 1.251 111 Q HN 0.796 nan 8.270 nan 0.000 0.456 112 A N 3.610 126.129 122.820 -0.502 0.000 2.515 112 A HA 0.831 5.151 4.320 -0.000 0.000 0.296 112 A C -1.776 175.361 177.584 -0.747 0.000 1.094 112 A CA -0.563 51.201 52.037 -0.455 0.000 0.718 112 A CB 1.129 19.990 19.000 -0.232 0.000 1.307 112 A HN 0.678 nan 8.150 nan 0.000 0.408 113 F N 0.062 119.645 119.950 -0.612 0.000 2.520 113 F HA 0.794 5.320 4.527 -0.000 0.000 0.322 113 F C -0.629 174.683 175.800 -0.814 0.000 1.103 113 F CA -0.250 57.481 58.000 -0.448 0.000 0.926 113 F CB 2.065 40.902 39.000 -0.271 0.000 1.154 113 F HN 0.482 nan 8.300 nan 0.000 0.453 114 F N -0.316 119.716 119.950 0.137 0.000 2.643 114 F HA 0.373 4.900 4.527 -0.000 0.000 0.314 114 F C 1.041 176.888 175.800 0.078 0.000 1.096 114 F CA -0.865 57.191 58.000 0.094 0.000 0.953 114 F CB 1.536 40.613 39.000 0.128 0.000 1.345 114 F HN 0.351 nan 8.300 nan 0.000 0.468 115 T N 0.133 114.834 114.554 0.245 0.000 2.622 115 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 115 T C -0.265 174.508 174.700 0.121 0.000 1.047 115 T CA 2.071 64.252 62.100 0.135 0.000 1.159 115 T CB -0.409 68.512 68.868 0.089 0.000 0.863 115 T HN 0.773 nan 8.240 nan 0.000 0.422 119 A N 0.610 123.543 122.820 0.188 0.000 1.917 119 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 119 A C 1.949 179.643 177.584 0.184 0.000 1.182 119 A CA 1.842 53.988 52.037 0.181 0.000 0.633 119 A CB -0.942 18.185 19.000 0.212 0.000 0.819 119 A HN 0.344 nan 8.150 nan 0.000 0.448 120 F N 0.709 120.564 119.950 -0.158 0.000 2.075 120 F HA -0.124 4.402 4.527 -0.000 0.000 0.297 120 F C 2.761 178.477 175.800 -0.140 0.000 1.113 120 F CA 1.672 59.376 58.000 -0.494 0.000 1.218 120 F CB -0.797 37.888 39.000 -0.526 0.000 0.984 120 F HN 0.236 nan 8.300 nan 0.000 0.472 121 S N -0.517 115.145 115.700 -0.064 0.000 2.378 121 S HA -0.362 4.108 4.470 -0.000 0.000 0.229 121 S C 2.001 176.466 174.600 -0.225 0.000 1.052 121 S CA 2.236 60.339 58.200 -0.163 0.000 1.084 121 S CB -0.720 62.428 63.200 -0.088 0.000 0.950 121 S HN 0.663 nan 8.310 nan 0.000 0.440 122 H N -0.887 118.112 119.070 -0.118 0.000 2.387 122 H HA -0.000 4.555 4.556 -0.000 0.000 0.299 122 H C 1.677 176.938 175.328 -0.111 0.000 1.090 122 H CA 1.849 57.847 56.048 -0.082 0.000 1.332 122 H CB -0.452 29.306 29.762 -0.008 0.000 1.386 122 H HN 0.553 nan 8.280 nan 0.000 0.516 123 F N 0.564 120.419 119.950 -0.159 0.000 2.060 123 F HA -0.164 4.363 4.527 -0.000 0.000 0.295 123 F C 2.169 177.744 175.800 -0.375 0.000 1.120 123 F CA 0.952 58.807 58.000 -0.243 0.000 1.205 123 F CB -0.799 38.112 39.000 -0.149 0.000 0.986 123 F HN -0.079 nan 8.300 nan 0.000 0.470 124 V N 1.379 120.867 119.914 -0.710 0.000 2.233 124 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 124 V C 2.516 178.299 176.094 -0.519 0.000 1.050 124 V CA 2.386 64.240 62.300 -0.743 0.000 1.010 124 V CB -0.910 30.493 31.823 -0.700 0.000 0.637 124 V HN 0.422 nan 8.190 nan 0.000 0.444 125 L N -0.126 120.871 121.223 -0.376 0.000 2.156 125 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 125 L C 1.815 178.549 176.870 -0.228 0.000 1.095 125 L CA 1.232 55.919 54.840 -0.255 0.000 0.770 125 L CB -0.539 41.395 42.059 -0.209 0.000 0.914 125 L HN 0.379 nan 8.230 nan 0.000 0.439 126 D N -1.996 118.256 120.400 -0.247 0.000 2.379 126 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 126 D C 1.503 177.680 176.300 -0.204 0.000 1.065 126 D CA 0.585 54.483 54.000 -0.171 0.000 0.848 126 D CB 0.725 41.468 40.800 -0.095 0.000 0.949 126 D HN 0.231 nan 8.370 nan 0.000 0.509 127 T N -0.181 114.136 114.554 -0.395 0.000 3.358 127 T HA 0.039 4.388 4.350 -0.000 0.000 0.263 127 T C 1.485 175.883 174.700 -0.503 0.000 0.998 127 T CA -0.271 61.555 62.100 -0.457 0.000 1.130 127 T CB 0.147 68.584 68.868 -0.718 0.000 1.165 127 T HN -0.065 nan 8.240 nan 0.000 0.426 128 L N 1.810 122.480 121.223 -0.923 0.000 1.988 128 L HA 0.259 4.599 4.340 -0.000 0.000 0.207 128 L C 2.038 178.820 176.870 -0.146 0.000 1.071 128 L CA 1.798 56.308 54.840 -0.549 0.000 0.744 128 L CB -0.894 40.739 42.059 -0.709 0.000 0.893 128 L HN 0.228 nan 8.230 nan 0.000 0.433 129 L N -0.959 120.138 121.223 -0.210 0.000 2.291 129 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 129 L C 2.329 179.176 176.870 -0.039 0.000 1.120 129 L CA 0.876 55.656 54.840 -0.100 0.000 0.799 129 L CB -0.416 41.571 42.059 -0.121 0.000 0.925 129 L HN 0.247 nan 8.230 nan 0.000 0.446 130 S N -2.138 113.530 115.700 -0.054 0.000 2.423 130 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 130 S C 0.974 175.627 174.600 0.088 0.000 1.014 130 S CA 0.330 58.531 58.200 0.001 0.000 0.965 130 S CB -0.434 62.750 63.200 -0.028 0.000 0.785 130 S HN 0.382 nan 8.310 nan 0.000 0.495 131 H N 1.782 120.880 119.070 0.047 0.000 2.897 131 H HA -0.005 4.551 4.556 -0.000 0.000 0.347 131 H C 1.304 176.620 175.328 -0.020 0.000 1.068 131 H CA 0.799 56.875 56.048 0.047 0.000 1.426 131 H CB 0.498 30.352 29.762 0.152 0.000 1.410 131 H HN 0.502 nan 8.280 nan 0.000 0.597 132 H N 1.305 120.439 119.070 0.106 0.000 2.457 132 H HA 0.015 4.571 4.556 -0.000 0.000 0.294 132 H C 1.951 177.369 175.328 0.150 0.000 1.064 132 H CA 0.763 56.865 56.048 0.090 0.000 1.330 132 H CB 0.008 29.774 29.762 0.007 0.000 1.395 132 H HN 0.625 nan 8.280 nan 0.000 0.541 133 G N 1.158 110.033 108.800 0.125 0.000 2.494 133 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.216 133 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.216 133 G C 0.320 175.135 174.900 -0.141 0.000 1.140 133 G CA 0.190 45.297 45.100 0.011 0.000 0.801 133 G HN 0.243 nan 8.290 nan 0.000 0.536 134 V N 1.638 121.454 119.914 -0.164 0.000 2.421 134 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 134 V C 1.325 177.358 176.094 -0.101 0.000 1.031 134 V CA 0.198 62.357 62.300 -0.235 0.000 1.032 134 V CB 1.166 32.894 31.823 -0.158 0.000 1.009 134 V HN 0.467 nan 8.190 nan 0.000 0.477 135 Q N 3.356 123.098 119.800 -0.098 0.000 2.061 135 Q HA 0.009 4.349 4.340 -0.000 0.000 0.195 135 Q C 0.361 176.339 176.000 -0.036 0.000 0.967 135 Q CA 1.010 56.786 55.803 -0.045 0.000 0.829 135 Q CB 0.525 29.243 28.738 -0.033 0.000 0.900 135 Q HN 0.817 nan 8.270 nan 0.000 0.450 136 D N -1.668 118.708 120.400 -0.039 0.000 2.609 136 D HA 0.566 5.206 4.640 -0.000 0.000 0.239 136 D C -1.915 174.382 176.300 -0.006 0.000 1.229 136 D CA -0.197 53.792 54.000 -0.019 0.000 0.808 136 D CB 2.320 43.116 40.800 -0.006 0.000 1.448 136 D HN 0.245 nan 8.370 nan 0.000 0.433 137 A N 1.392 124.218 122.820 0.010 0.000 2.413 137 A HA 0.738 5.058 4.320 -0.000 0.000 0.307 137 A C -1.247 176.371 177.584 0.055 0.000 1.087 137 A CA -0.531 51.532 52.037 0.044 0.000 0.750 137 A CB 1.996 21.021 19.000 0.043 0.000 1.296 137 A HN 0.386 nan 8.150 nan 0.000 0.423 138 Q N 0.937 120.783 119.800 0.075 0.000 2.444 138 Q HA 0.499 4.839 4.340 -0.000 0.000 0.239 138 Q C -1.433 174.592 176.000 0.042 0.000 0.853 138 Q CA -0.219 55.618 55.803 0.057 0.000 0.856 138 Q CB 1.372 30.133 28.738 0.039 0.000 1.413 138 Q HN 1.046 nan 8.270 nan 0.000 0.437 139 S N 1.518 117.223 115.700 0.009 0.000 2.513 139 S HA 0.897 5.367 4.470 -0.000 0.000 0.299 139 S C -0.379 173.962 174.600 -0.433 0.000 1.087 139 S CA -0.345 57.766 58.200 -0.150 0.000 1.012 139 S CB 1.943 65.113 63.200 -0.050 0.000 1.044 139 S HN 0.664 nan 8.310 nan 0.000 0.485 140 S N 1.074 116.427 115.700 -0.578 0.000 2.709 140 S HA 0.910 5.380 4.470 -0.000 0.000 0.302 140 S C -1.274 172.754 174.600 -0.953 0.000 1.127 140 S CA -0.823 57.011 58.200 -0.610 0.000 0.905 140 S CB 0.609 63.700 63.200 -0.181 0.000 1.151 140 S HN 0.649 nan 8.310 nan 0.000 0.510 141 F N -0.548 119.396 119.950 -0.011 0.000 2.599 141 F HA 0.551 5.078 4.527 -0.000 0.000 0.311 141 F C -0.521 175.300 175.800 0.035 0.000 1.076 141 F CA -1.191 56.792 58.000 -0.029 0.000 0.937 141 F CB 1.851 40.780 39.000 -0.118 0.000 1.282 141 F HN 0.394 nan 8.300 nan 0.000 0.460 142 V N 3.838 123.897 119.914 0.241 0.000 2.405 142 V HA 0.102 4.221 4.120 -0.000 0.000 0.264 142 V C 0.900 177.068 176.094 0.123 0.000 1.048 142 V CA 0.018 62.422 62.300 0.173 0.000 0.966 142 V CB 0.458 32.389 31.823 0.181 0.000 1.015 142 V HN 0.736 nan 8.190 nan 0.000 0.477 143 L N 3.323 124.601 121.223 0.093 0.000 2.095 143 L HA 0.161 4.501 4.340 -0.000 0.000 0.204 143 L C 1.159 178.063 176.870 0.057 0.000 1.080 143 L CA 1.176 56.055 54.840 0.065 0.000 0.759 143 L CB -0.021 42.068 42.059 0.050 0.000 0.914 143 L HN 0.542 nan 8.230 nan 0.000 0.439 144 K N 0.395 120.830 120.400 0.058 0.000 2.550 144 K HA 0.135 4.455 4.320 -0.000 0.000 0.252 144 K C -1.130 175.505 176.600 0.059 0.000 0.943 144 K CA -0.455 55.863 56.287 0.052 0.000 0.806 144 K CB 1.915 34.438 32.500 0.039 0.000 1.289 144 K HN -0.140 nan 8.250 nan 0.000 0.435 145 E N 6.528 126.768 120.200 0.067 0.000 1.936 145 E HA 0.076 4.426 4.350 -0.000 0.000 0.267 145 E C 0.802 177.445 176.600 0.071 0.000 1.076 145 E CA -0.473 55.973 56.400 0.078 0.000 0.870 145 E CB 0.367 30.119 29.700 0.087 0.000 1.093 145 E HN 0.513 nan 8.360 nan 0.000 0.411 146 I N 3.298 123.904 120.570 0.060 0.000 2.394 146 I HA -0.080 4.090 4.170 -0.000 0.000 0.251 146 I C 0.984 177.136 176.117 0.059 0.000 1.136 146 I CA 1.330 62.659 61.300 0.049 0.000 1.425 146 I CB -1.104 36.916 38.000 0.033 0.000 1.079 146 I HN 0.497 nan 8.210 nan 0.000 0.425 147 K N -0.169 120.282 120.400 0.085 0.000 2.589 147 K HA 0.297 4.617 4.320 -0.000 0.000 0.265 147 K C -1.678 175.028 176.600 0.177 0.000 0.935 147 K CA -0.565 55.782 56.287 0.100 0.000 0.850 147 K CB 1.510 34.047 32.500 0.061 0.000 1.372 147 K HN 0.045 nan 8.250 nan 0.000 0.420 148 H N 1.098 120.199 119.070 0.052 0.000 3.240 148 H HA 0.337 4.893 4.556 -0.000 0.000 0.329 148 H C -2.082 173.278 175.328 0.054 0.000 1.024 148 H CA -0.068 56.021 56.048 0.067 0.000 1.487 148 H CB 1.791 31.610 29.762 0.096 0.000 1.909 148 H HN 0.599 nan 8.280 nan 0.000 0.465 149 T N 2.192 116.559 114.554 -0.311 0.000 2.900 149 T HA 0.249 4.598 4.350 -0.000 0.000 0.295 149 T C 1.124 175.659 174.700 -0.275 0.000 1.044 149 T CA 0.134 62.082 62.100 -0.253 0.000 0.995 149 T CB 1.481 70.292 68.868 -0.095 0.000 1.072 149 T HN 0.736 nan 8.240 nan 0.000 0.473 150 T N 1.203 115.642 114.554 -0.191 0.000 3.043 150 T HA 0.141 4.490 4.350 -0.000 0.000 0.263 150 T C 0.766 175.428 174.700 -0.063 0.000 1.094 150 T CA 0.407 62.441 62.100 -0.110 0.000 1.127 150 T CB -0.218 68.610 68.868 -0.067 0.000 0.905 150 T HN 0.457 nan 8.240 nan 0.000 0.490 151 S N 2.063 117.729 115.700 -0.057 0.000 2.481 151 S HA 0.350 4.819 4.470 -0.000 0.000 0.282 151 S C 0.139 174.726 174.600 -0.021 0.000 1.243 151 S CA -0.474 57.707 58.200 -0.031 0.000 1.078 151 S CB 0.093 63.280 63.200 -0.022 0.000 0.916 151 S HN 0.439 nan 8.310 nan 0.000 0.495 152 L N 5.641 126.858 121.223 -0.010 0.000 2.436 152 L HA 0.314 4.654 4.340 -0.000 0.000 0.265 152 L C -1.709 175.174 176.870 0.021 0.000 1.168 152 L CA -1.835 53.007 54.840 0.003 0.000 0.815 152 L CB 0.461 42.529 42.059 0.014 0.000 1.109 152 L HN 0.378 nan 8.230 nan 0.000 0.462 153 P HA 0.164 nan 4.420 nan 0.000 0.285 153 P C -0.224 177.163 177.300 0.145 0.000 1.259 153 P CA -0.224 62.912 63.100 0.061 0.000 0.794 153 P CB 1.245 32.969 31.700 0.040 0.000 0.940 154 L N 1.572 122.871 121.223 0.127 0.000 3.086 154 L HA 0.159 4.499 4.340 -0.000 0.000 0.274 154 L C 1.681 178.543 176.870 -0.013 0.000 1.184 154 L CA -0.088 54.809 54.840 0.096 0.000 1.002 154 L CB -0.236 41.829 42.059 0.011 0.000 1.383 154 L HN 0.256 nan 8.230 nan 0.000 0.582 155 N N 0.999 119.738 118.700 0.065 0.000 2.272 155 N HA -0.221 4.519 4.740 -0.000 0.000 0.185 155 N C 1.685 177.194 175.510 -0.003 0.000 1.014 155 N CA 1.537 54.598 53.050 0.017 0.000 0.870 155 N CB -0.444 38.067 38.487 0.041 0.000 0.975 155 N HN 0.592 nan 8.380 nan 0.000 0.433 156 H N 0.923 119.990 119.070 -0.006 0.000 2.518 156 H HA 0.018 4.574 4.556 -0.000 0.000 0.289 156 H C 1.807 177.132 175.328 -0.005 0.000 1.051 156 H CA 0.487 56.532 56.048 -0.006 0.000 1.280 156 H CB -0.550 29.208 29.762 -0.007 0.000 1.380 156 H HN 0.234 nan 8.280 nan 0.000 0.566 157 L N 0.625 121.474 121.223 -0.623 0.000 2.341 157 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 157 L C 1.041 177.805 176.870 -0.177 0.000 1.115 157 L CA 0.132 54.719 54.840 -0.422 0.000 0.820 157 L CB -0.017 41.782 42.059 -0.433 0.000 0.944 157 L HN 0.086 nan 8.230 nan 0.000 0.452 158 L N 2.225 123.372 121.223 -0.127 0.000 2.395 158 L HA 0.127 4.466 4.340 -0.000 0.000 0.268 158 L C -0.148 176.698 176.870 -0.040 0.000 1.223 158 L CA -0.140 54.660 54.840 -0.067 0.000 1.093 158 L CB -0.525 41.505 42.059 -0.048 0.000 1.349 158 L HN 0.138 nan 8.230 nan 0.000 0.427 159 K N 0.000 120.378 120.400 -0.036 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 159 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543