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 2wns_1_B DATA FIRST_RESID 8 DATA SEQUENCE LGPLVTGLYD VQAFKFGDFV LKSGLSSPIY IDLRGIVSRP RLLSQVADIL DATA SEQUENCE FQTAQNAGIS FDTVCGVPYT ALPLATVICS TNQIPMLIRR KETKDYGTKR DATA SEQUENCE LVEGTINPGE TCLIIEDVVT SGSSVLETVE VLQKEGLKVT DAIVLLDREQ DATA SEQUENCE GGKDKLQAHG IRLHSVCTLS KMLEILEQQK KVDAETVGRV KRFIQEAHH 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.896 176.870 0.043 0.000 1.165 8 L CA 0.000 54.862 54.840 0.037 0.000 0.813 8 L CB 0.000 42.079 42.059 0.033 0.000 0.961 9 G N 1.715 110.535 108.800 0.033 0.000 2.529 9 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 9 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 9 G C -0.888 174.037 174.900 0.042 0.000 1.177 9 G CA 1.598 46.716 45.100 0.030 0.000 0.773 9 G HN 0.359 nan 8.290 nan 0.000 0.573 10 P HA -0.058 nan 4.420 nan 0.000 0.215 10 P C 2.093 179.431 177.300 0.063 0.000 1.153 10 P CA 0.553 63.680 63.100 0.046 0.000 0.853 10 P CB -0.148 31.574 31.700 0.037 0.000 0.788 11 L N -0.699 120.562 121.223 0.063 0.000 2.042 11 L HA -0.165 4.175 4.340 0.001 0.000 0.210 11 L C 2.119 179.056 176.870 0.112 0.000 1.076 11 L CA 1.540 56.423 54.840 0.073 0.000 0.749 11 L CB -0.637 41.459 42.059 0.062 0.000 0.893 11 L HN -0.177 nan 8.230 nan 0.000 0.432 12 V N -0.541 119.453 119.914 0.133 0.000 2.343 12 V HA -0.304 3.816 4.120 0.001 0.000 0.247 12 V C 2.496 178.749 176.094 0.265 0.000 1.051 12 V CA 2.303 64.734 62.300 0.218 0.000 1.036 12 V CB -1.024 30.886 31.823 0.144 0.000 0.654 12 V HN 0.548 nan 8.190 nan 0.000 0.451 13 T N 0.478 115.132 114.554 0.167 0.000 2.684 13 T HA -0.139 4.211 4.350 0.001 0.000 0.267 13 T C 1.975 176.803 174.700 0.213 0.000 1.036 13 T CA 1.606 63.809 62.100 0.171 0.000 1.148 13 T CB -0.782 68.141 68.868 0.092 0.000 0.863 13 T HN 0.613 nan 8.240 nan 0.000 0.436 14 G N 1.607 110.494 108.800 0.146 0.000 2.446 14 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 14 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 14 G C 1.512 176.477 174.900 0.108 0.000 1.168 14 G CA 0.664 45.830 45.100 0.110 0.000 0.771 14 G HN 0.446 nan 8.290 nan 0.000 0.551 15 L N -1.042 120.252 121.223 0.119 0.000 2.012 15 L HA -0.140 4.201 4.340 0.001 0.000 0.210 15 L C 2.592 179.480 176.870 0.032 0.000 1.073 15 L CA 1.551 56.398 54.840 0.011 0.000 0.748 15 L CB -0.605 41.435 42.059 -0.032 0.000 0.891 15 L HN 0.297 nan 8.230 nan 0.000 0.431 16 Y N 1.337 121.775 120.300 0.230 0.000 2.151 16 Y HA -0.339 4.212 4.550 0.001 0.000 0.284 16 Y C 2.340 178.321 175.900 0.135 0.000 1.166 16 Y CA 2.001 60.284 58.100 0.306 0.000 1.163 16 Y CB -0.227 38.421 38.460 0.313 0.000 0.974 16 Y HN 0.267 nan 8.280 nan 0.000 0.511 17 D N -0.496 120.008 120.400 0.174 0.000 2.144 17 D HA -0.129 4.511 4.640 0.001 0.000 0.200 17 D C 1.922 178.200 176.300 -0.036 0.000 0.978 17 D CA 1.752 55.792 54.000 0.068 0.000 0.833 17 D CB -0.504 40.362 40.800 0.111 0.000 0.961 17 D HN 0.413 nan 8.370 nan 0.000 0.470 18 V N -1.631 118.253 119.914 -0.050 0.000 3.563 18 V HA 0.105 4.225 4.120 0.001 0.000 0.299 18 V C -0.118 175.898 176.094 -0.130 0.000 1.290 18 V CA -0.163 62.089 62.300 -0.079 0.000 1.201 18 V CB -0.947 30.835 31.823 -0.069 0.000 1.045 18 V HN -0.043 nan 8.190 nan 0.000 0.425 19 Q N -0.087 119.603 119.800 -0.182 0.000 2.463 19 Q HA -0.247 4.093 4.340 0.001 0.000 0.299 19 Q C 1.207 177.071 176.000 -0.225 0.000 1.353 19 Q CA 0.967 56.644 55.803 -0.210 0.000 0.828 19 Q CB -1.989 26.664 28.738 -0.142 0.000 1.157 19 Q HN 0.946 nan 8.270 nan 0.000 0.436 20 A N -1.035 121.574 122.820 -0.351 0.000 2.072 20 A HA 0.196 4.517 4.320 0.001 0.000 0.216 20 A C 0.130 177.329 177.584 -0.642 0.000 1.156 20 A CA 0.530 52.248 52.037 -0.531 0.000 0.701 20 A CB 0.239 18.802 19.000 -0.727 0.000 0.816 20 A HN 0.284 nan 8.150 nan 0.000 0.458 21 F N 1.523 121.407 119.950 -0.110 0.000 2.334 21 F HA 0.386 4.914 4.527 0.001 0.000 0.367 21 F C 0.202 175.836 175.800 -0.276 0.000 1.115 21 F CA -0.809 57.073 58.000 -0.196 0.000 1.116 21 F CB 1.076 40.065 39.000 -0.019 0.000 1.230 21 F HN -0.134 nan 8.300 nan 0.000 0.484 22 K N 4.145 124.394 120.400 -0.252 0.000 2.159 22 K HA 0.573 4.894 4.320 0.001 0.000 0.266 22 K C -1.074 175.380 176.600 -0.243 0.000 0.975 22 K CA -0.549 55.652 56.287 -0.143 0.000 0.865 22 K CB 1.983 34.361 32.500 -0.204 0.000 1.087 22 K HN 0.343 nan 8.250 nan 0.000 0.446 23 F N -0.371 119.801 119.950 0.370 0.000 2.561 23 F HA 0.633 5.161 4.527 0.001 0.000 0.321 23 F C 1.107 177.067 175.800 0.267 0.000 1.065 23 F CA -0.098 58.118 58.000 0.361 0.000 0.934 23 F CB 2.381 41.491 39.000 0.183 0.000 1.215 23 F HN 0.763 nan 8.300 nan 0.000 0.471 24 G N 1.424 110.348 108.800 0.206 0.000 2.272 24 G HA2 0.189 4.150 3.960 0.001 0.000 0.068 24 G HA3 0.189 4.150 3.960 0.001 0.000 0.068 24 G C -2.089 172.534 174.900 -0.463 0.000 1.073 24 G CA -0.587 44.379 45.100 -0.224 0.000 1.154 24 G HN 0.591 nan 8.290 nan 0.000 0.429 25 D N -0.152 119.672 120.400 -0.960 0.000 2.736 25 D HA 0.686 5.327 4.640 0.001 0.000 0.243 25 D C -1.566 174.204 176.300 -0.884 0.000 1.304 25 D CA -0.264 53.357 54.000 -0.632 0.000 0.934 25 D CB 1.147 41.758 40.800 -0.315 0.000 1.382 25 D HN 0.256 nan 8.370 nan 0.000 0.571 26 F N 1.813 121.751 119.950 -0.020 0.000 2.569 26 F HA 0.460 4.988 4.527 0.001 0.000 0.312 26 F C -0.167 175.646 175.800 0.021 0.000 1.109 26 F CA -1.107 56.884 58.000 -0.015 0.000 0.919 26 F CB 1.818 40.822 39.000 0.008 0.000 1.211 26 F HN -0.045 nan 8.300 nan 0.000 0.446 27 V N 4.620 124.647 119.914 0.188 0.000 2.406 27 V HA 0.335 4.456 4.120 0.001 0.000 0.272 27 V C 0.324 176.525 176.094 0.178 0.000 1.043 27 V CA -0.647 61.743 62.300 0.150 0.000 0.915 27 V CB 0.893 32.771 31.823 0.092 0.000 0.988 27 V HN 0.569 nan 8.190 nan 0.000 0.466 28 L N 4.150 125.489 121.223 0.192 0.000 2.468 28 L HA 0.383 4.724 4.340 0.001 0.000 0.254 28 L C 1.679 178.633 176.870 0.140 0.000 1.171 28 L CA -0.586 54.372 54.840 0.198 0.000 0.809 28 L CB 0.355 42.523 42.059 0.182 0.000 1.155 28 L HN 0.594 nan 8.230 nan 0.000 0.473 29 K N 0.410 120.885 120.400 0.125 0.000 2.103 29 K HA -0.140 4.180 4.320 0.001 0.000 0.207 29 K C 1.810 178.452 176.600 0.071 0.000 1.048 29 K CA 1.739 58.078 56.287 0.087 0.000 0.930 29 K CB -0.157 32.386 32.500 0.072 0.000 0.716 29 K HN 0.744 nan 8.250 nan 0.000 0.444 30 S N -0.285 115.459 115.700 0.074 0.000 2.653 30 S HA 0.034 4.505 4.470 0.001 0.000 0.233 30 S C 1.341 175.984 174.600 0.071 0.000 0.970 30 S CA 0.587 58.825 58.200 0.063 0.000 0.947 30 S CB -0.200 63.036 63.200 0.060 0.000 0.771 30 S HN 0.492 nan 8.310 nan 0.000 0.538 31 G N -0.180 108.669 108.800 0.082 0.000 2.179 31 G HA2 -0.233 3.727 3.960 0.001 0.000 0.260 31 G HA3 -0.233 3.727 3.960 0.001 0.000 0.260 31 G C -0.156 174.800 174.900 0.093 0.000 0.977 31 G CA 0.336 45.482 45.100 0.078 0.000 0.641 31 G HN 0.496 nan 8.290 nan 0.000 0.533 32 L N 1.596 122.892 121.223 0.122 0.000 2.379 32 L HA 0.668 5.009 4.340 0.001 0.000 0.269 32 L C 0.959 177.942 176.870 0.189 0.000 1.084 32 L CA -0.155 54.779 54.840 0.157 0.000 0.802 32 L CB 1.654 43.827 42.059 0.190 0.000 1.175 32 L HN 0.130 nan 8.230 nan 0.000 0.448 33 S N 0.412 116.227 115.700 0.191 0.000 2.584 33 S HA 0.580 5.051 4.470 0.001 0.000 0.273 33 S C -0.174 174.538 174.600 0.187 0.000 1.311 33 S CA -0.544 57.752 58.200 0.159 0.000 1.034 33 S CB 1.260 64.523 63.200 0.105 0.000 0.939 33 S HN 0.585 nan 8.310 nan 0.000 0.513 34 S N 1.444 117.168 115.700 0.040 0.000 2.540 34 S HA 0.534 5.005 4.470 0.001 0.000 0.275 34 S C -2.371 172.124 174.600 -0.174 0.000 1.123 34 S CA -1.623 56.391 58.200 -0.310 0.000 0.907 34 S CB 1.641 64.717 63.200 -0.207 0.000 1.081 34 S HN 0.440 nan 8.310 nan 0.000 0.476 35 P HA 0.248 nan 4.420 nan 0.000 0.241 35 P C 0.092 177.491 177.300 0.165 0.000 1.191 35 P CA 0.336 63.404 63.100 -0.053 0.000 0.771 35 P CB 0.152 31.826 31.700 -0.044 0.000 0.929 36 I N -1.211 119.413 120.570 0.089 0.000 2.722 36 I HA 0.456 4.626 4.170 0.001 0.000 0.295 36 I C -1.905 174.164 176.117 -0.079 0.000 1.161 36 I CA -1.457 59.841 61.300 -0.004 0.000 1.032 36 I CB 2.657 40.577 38.000 -0.134 0.000 1.244 36 I HN -0.299 nan 8.210 nan 0.000 0.421 37 Y N 6.955 126.949 120.300 -0.511 0.000 2.406 37 Y HA 0.602 5.153 4.550 0.001 0.000 0.340 37 Y C -1.338 174.310 175.900 -0.421 0.000 0.975 37 Y CA -0.709 57.038 58.100 -0.588 0.000 1.056 37 Y CB 1.623 39.395 38.460 -1.148 0.000 1.210 37 Y HN 0.383 nan 8.280 nan 0.000 0.448 38 I N 5.657 125.858 120.570 -0.616 0.000 2.328 38 I HA 0.232 4.403 4.170 0.001 0.000 0.287 38 I C -0.803 175.051 176.117 -0.439 0.000 1.012 38 I CA -0.356 60.684 61.300 -0.434 0.000 1.195 38 I CB 1.097 38.917 38.000 -0.301 0.000 1.350 38 I HN 0.467 nan 8.210 nan 0.000 0.464 39 D N 6.399 126.655 120.400 -0.240 0.000 2.464 39 D HA 0.259 4.900 4.640 0.001 0.000 0.243 39 D C 0.229 176.438 176.300 -0.152 0.000 1.104 39 D CA -0.357 53.599 54.000 -0.073 0.000 0.883 39 D CB 1.186 42.012 40.800 0.043 0.000 1.050 39 D HN 0.269 nan 8.370 nan 0.000 0.524 40 L N 3.438 124.579 121.223 -0.136 0.000 2.612 40 L HA 0.255 4.596 4.340 0.001 0.000 0.230 40 L C 2.244 179.068 176.870 -0.076 0.000 1.140 40 L CA 0.271 55.035 54.840 -0.126 0.000 0.896 40 L CB -0.164 41.829 42.059 -0.110 0.000 1.065 40 L HN 0.274 nan 8.230 nan 0.000 0.447 41 R N -0.657 119.810 120.500 -0.054 0.000 2.159 41 R HA -0.106 4.235 4.340 0.001 0.000 0.237 41 R C 2.062 178.336 176.300 -0.043 0.000 1.131 41 R CA 1.166 57.245 56.100 -0.035 0.000 0.982 41 R CB -0.420 29.864 30.300 -0.027 0.000 0.868 41 R HN 0.470 nan 8.270 nan 0.000 0.453 42 G N 0.438 109.202 108.800 -0.059 0.000 2.650 42 G HA2 -0.162 3.799 3.960 0.001 0.000 0.214 42 G HA3 -0.162 3.799 3.960 0.001 0.000 0.214 42 G C 1.301 176.172 174.900 -0.048 0.000 1.136 42 G CA -0.190 44.877 45.100 -0.055 0.000 0.789 42 G HN 0.249 nan 8.290 nan 0.000 0.536 43 I N 1.662 122.202 120.570 -0.051 0.000 2.423 43 I HA -0.203 3.968 4.170 0.001 0.000 0.254 43 I C 2.702 178.804 176.117 -0.025 0.000 1.151 43 I CA 1.126 62.403 61.300 -0.039 0.000 1.421 43 I CB 0.203 38.178 38.000 -0.041 0.000 1.079 43 I HN 0.148 nan 8.210 nan 0.000 0.431 44 V N -1.549 118.351 119.914 -0.023 0.000 2.867 44 V HA -0.152 3.969 4.120 0.001 0.000 0.260 44 V C 2.216 178.301 176.094 -0.015 0.000 1.099 44 V CA 1.688 63.978 62.300 -0.016 0.000 1.122 44 V CB -1.344 30.470 31.823 -0.015 0.000 0.708 44 V HN 0.594 nan 8.190 nan 0.000 0.490 45 S N -0.300 115.389 115.700 -0.018 0.000 2.527 45 S HA 0.153 4.623 4.470 0.001 0.000 0.222 45 S C 1.054 175.648 174.600 -0.010 0.000 0.985 45 S CA -0.130 58.061 58.200 -0.015 0.000 0.921 45 S CB -0.169 63.020 63.200 -0.018 0.000 0.772 45 S HN 0.612 nan 8.310 nan 0.000 0.529 46 R N 1.693 122.188 120.500 -0.009 0.000 2.547 46 R HA 0.319 4.660 4.340 0.001 0.000 0.280 46 R C -2.417 173.882 176.300 -0.002 0.000 1.630 46 R CA -1.855 54.243 56.100 -0.003 0.000 1.470 46 R CB 0.916 31.216 30.300 -0.000 0.000 1.178 46 R HN 0.258 nan 8.270 nan 0.000 0.591 47 P HA -0.152 nan 4.420 nan 0.000 0.219 47 P C 0.986 178.286 177.300 -0.001 0.000 1.146 47 P CA 0.992 64.091 63.100 -0.003 0.000 0.808 47 P CB 0.471 32.169 31.700 -0.004 0.000 0.779 48 R N -0.701 119.801 120.500 0.003 0.000 2.073 48 R HA -0.095 4.246 4.340 0.001 0.000 0.234 48 R C 2.497 178.802 176.300 0.009 0.000 1.134 48 R CA 1.032 57.136 56.100 0.006 0.000 0.952 48 R CB -1.168 29.138 30.300 0.010 0.000 0.850 48 R HN 0.123 nan 8.270 nan 0.000 0.433 49 L N 0.943 122.172 121.223 0.010 0.000 2.083 49 L HA -0.124 4.217 4.340 0.001 0.000 0.209 49 L C 2.001 178.874 176.870 0.006 0.000 1.083 49 L CA 1.472 56.320 54.840 0.012 0.000 0.752 49 L CB -0.407 41.659 42.059 0.013 0.000 0.899 49 L HN 0.213 nan 8.230 nan 0.000 0.433 50 L N -1.505 119.718 121.223 -0.000 0.000 2.042 50 L HA -0.251 4.089 4.340 0.001 0.000 0.210 50 L C 2.430 179.300 176.870 0.000 0.000 1.076 50 L CA 1.727 56.565 54.840 -0.003 0.000 0.749 50 L CB -0.244 41.811 42.059 -0.007 0.000 0.893 50 L HN 0.299 nan 8.230 nan 0.000 0.432 51 S N -0.691 115.009 115.700 0.001 0.000 2.368 51 S HA -0.224 4.246 4.470 0.001 0.000 0.224 51 S C 1.774 176.380 174.600 0.010 0.000 1.029 51 S CA 1.365 59.565 58.200 0.000 0.000 0.988 51 S CB -0.143 63.055 63.200 -0.002 0.000 0.838 51 S HN 0.515 nan 8.310 nan 0.000 0.462 52 Q N 0.341 120.150 119.800 0.015 0.000 2.084 52 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 52 Q C 2.276 178.293 176.000 0.029 0.000 0.978 52 Q CA 1.347 57.164 55.803 0.024 0.000 0.844 52 Q CB -0.339 28.414 28.738 0.026 0.000 0.898 52 Q HN 0.326 nan 8.270 nan 0.000 0.426 53 V N 0.995 120.922 119.914 0.022 0.000 2.261 53 V HA -0.317 3.804 4.120 0.001 0.000 0.246 53 V C 2.281 178.391 176.094 0.028 0.000 1.047 53 V CA 1.883 64.196 62.300 0.021 0.000 1.015 53 V CB -1.080 30.748 31.823 0.008 0.000 0.642 53 V HN 0.450 nan 8.190 nan 0.000 0.446 54 A N -0.142 122.691 122.820 0.023 0.000 1.917 54 A HA -0.297 4.024 4.320 0.001 0.000 0.219 54 A C 2.003 179.626 177.584 0.066 0.000 1.182 54 A CA 2.273 54.328 52.037 0.031 0.000 0.633 54 A CB -0.674 18.329 19.000 0.006 0.000 0.819 54 A HN 0.573 nan 8.150 nan 0.000 0.448 55 D N -0.646 119.789 120.400 0.060 0.000 2.144 55 D HA -0.082 4.559 4.640 0.001 0.000 0.200 55 D C 1.813 178.189 176.300 0.127 0.000 0.978 55 D CA 1.070 55.128 54.000 0.097 0.000 0.833 55 D CB -0.290 40.548 40.800 0.065 0.000 0.961 55 D HN 0.510 nan 8.370 nan 0.000 0.470 56 I N 0.441 121.060 120.570 0.082 0.000 2.315 56 I HA -0.204 3.967 4.170 0.001 0.000 0.248 56 I C 2.116 178.270 176.117 0.062 0.000 1.117 56 I CA 0.695 62.034 61.300 0.066 0.000 1.404 56 I CB 0.157 38.186 38.000 0.047 0.000 1.071 56 I HN -0.073 nan 8.210 nan 0.000 0.419 57 L N -0.651 120.613 121.223 0.067 0.000 2.027 57 L HA -0.223 4.118 4.340 0.001 0.000 0.206 57 L C 2.414 179.320 176.870 0.061 0.000 1.074 57 L CA 1.397 56.265 54.840 0.046 0.000 0.745 57 L CB -0.735 41.346 42.059 0.037 0.000 0.898 57 L HN 0.251 nan 8.230 nan 0.000 0.433 58 F N 0.546 120.485 119.950 -0.018 0.000 2.134 58 F HA -0.222 4.305 4.527 0.001 0.000 0.299 58 F C 2.724 178.535 175.800 0.019 0.000 1.097 58 F CA 1.443 59.444 58.000 0.002 0.000 1.264 58 F CB -0.184 38.833 39.000 0.028 0.000 1.001 58 F HN 0.049 nan 8.300 nan 0.000 0.479 59 Q N -0.196 119.648 119.800 0.073 0.000 2.181 59 Q HA -0.156 4.184 4.340 0.001 0.000 0.205 59 Q C 2.205 178.148 176.000 -0.095 0.000 0.980 59 Q CA 1.996 57.785 55.803 -0.022 0.000 0.862 59 Q CB -1.053 27.718 28.738 0.056 0.000 0.905 59 Q HN 0.407 nan 8.270 nan 0.000 0.429 60 T N 1.249 115.757 114.554 -0.077 0.000 2.708 60 T HA -0.108 4.243 4.350 0.001 0.000 0.266 60 T C 1.885 176.482 174.700 -0.173 0.000 1.037 60 T CA 1.440 63.490 62.100 -0.082 0.000 1.146 60 T CB -0.242 68.601 68.868 -0.043 0.000 0.865 60 T HN 0.426 nan 8.240 nan 0.000 0.435 61 A N 1.523 124.186 122.820 -0.262 0.000 1.908 61 A HA -0.167 4.154 4.320 0.001 0.000 0.218 61 A C 2.383 179.817 177.584 -0.249 0.000 1.181 61 A CA 1.282 53.124 52.037 -0.325 0.000 0.627 61 A CB -0.529 18.249 19.000 -0.370 0.000 0.818 61 A HN 0.350 nan 8.150 nan 0.000 0.445 62 Q N -0.039 119.564 119.800 -0.328 0.000 2.119 62 Q HA -0.117 4.224 4.340 0.001 0.000 0.201 62 Q C 1.506 177.428 176.000 -0.129 0.000 0.972 62 Q CA 1.332 56.984 55.803 -0.252 0.000 0.847 62 Q CB -0.494 28.068 28.738 -0.293 0.000 0.903 62 Q HN 0.674 nan 8.270 nan 0.000 0.433 63 N N 0.568 119.205 118.700 -0.105 0.000 2.459 63 N HA -0.040 4.701 4.740 0.001 0.000 0.181 63 N C 1.341 176.828 175.510 -0.038 0.000 1.046 63 N CA 0.957 53.975 53.050 -0.053 0.000 0.904 63 N CB -0.021 38.447 38.487 -0.031 0.000 0.964 63 N HN 0.202 nan 8.380 nan 0.000 0.444 64 A N 0.079 122.861 122.820 -0.064 0.000 2.169 64 A HA 0.347 4.668 4.320 0.001 0.000 0.212 64 A C 1.579 179.153 177.584 -0.016 0.000 1.153 64 A CA 0.818 52.839 52.037 -0.027 0.000 0.756 64 A CB -0.412 18.521 19.000 -0.112 0.000 0.813 64 A HN 0.267 nan 8.150 nan 0.000 0.471 65 G N 0.102 108.879 108.800 -0.040 0.000 2.179 65 G HA2 -0.280 3.681 3.960 0.001 0.000 0.257 65 G HA3 -0.280 3.681 3.960 0.001 0.000 0.257 65 G C 0.297 175.190 174.900 -0.011 0.000 1.010 65 G CA 0.469 45.552 45.100 -0.028 0.000 0.736 65 G HN 1.331 nan 8.290 nan 0.000 0.513 66 I N -1.060 119.511 120.570 0.003 0.000 2.823 66 I HA 0.743 4.914 4.170 0.001 0.000 0.290 66 I C 0.524 176.693 176.117 0.086 0.000 1.091 66 I CA -0.202 61.134 61.300 0.060 0.000 1.365 66 I CB 1.545 39.580 38.000 0.058 0.000 1.427 66 I HN 0.353 nan 8.210 nan 0.000 0.583 67 S N 3.758 119.513 115.700 0.092 0.000 2.536 67 S HA 0.879 5.349 4.470 0.001 0.000 0.298 67 S C -0.729 173.947 174.600 0.126 0.000 1.083 67 S CA -0.649 57.522 58.200 -0.048 0.000 0.995 67 S CB 1.561 64.715 63.200 -0.077 0.000 1.058 67 S HN 0.806 nan 8.310 nan 0.000 0.488 68 F N -1.043 118.901 119.950 -0.010 0.000 2.693 68 F HA 0.602 5.130 4.527 0.001 0.000 0.309 68 F C -0.396 175.413 175.800 0.015 0.000 1.129 68 F CA -1.083 56.918 58.000 0.002 0.000 0.948 68 F CB 0.627 39.627 39.000 -0.000 0.000 1.315 68 F HN 0.425 nan 8.300 nan 0.000 0.447 69 D N -0.472 120.040 120.400 0.187 0.000 2.380 69 D HA 0.121 4.761 4.640 0.001 0.000 0.212 69 D C 0.334 176.730 176.300 0.159 0.000 1.021 69 D CA 1.048 55.106 54.000 0.097 0.000 0.884 69 D CB 1.209 42.048 40.800 0.064 0.000 1.001 69 D HN 0.539 nan 8.370 nan 0.000 0.506 70 T N -0.214 114.481 114.554 0.236 0.000 2.816 70 T HA 0.497 4.848 4.350 0.001 0.000 0.299 70 T C -1.705 173.104 174.700 0.182 0.000 1.230 70 T CA -0.553 61.656 62.100 0.180 0.000 1.007 70 T CB 2.007 70.930 68.868 0.093 0.000 1.289 70 T HN -0.309 nan 8.240 nan 0.000 0.508 71 V N 1.123 121.097 119.914 0.100 0.000 2.789 71 V HA 0.736 4.856 4.120 0.001 0.000 0.311 71 V C -0.617 175.476 176.094 -0.002 0.000 1.073 71 V CA -0.814 61.496 62.300 0.017 0.000 0.921 71 V CB 1.671 33.510 31.823 0.027 0.000 1.009 71 V HN 1.061 nan 8.190 nan 0.000 0.426 72 C N 3.132 122.412 119.300 -0.034 0.000 2.551 72 C HA 0.816 5.277 4.460 0.001 0.000 0.332 72 C C 0.599 175.559 174.990 -0.049 0.000 1.139 72 C CA -0.233 58.764 59.018 -0.034 0.000 1.328 72 C CB 0.455 28.176 27.740 -0.032 0.000 1.903 72 C HN 1.161 nan 8.230 nan 0.000 0.459 73 G N 4.052 112.825 108.800 -0.045 0.000 2.415 73 G HA2 0.493 4.453 3.960 0.001 0.000 0.269 73 G HA3 0.493 4.453 3.960 0.001 0.000 0.269 73 G C -0.317 174.538 174.900 -0.075 0.000 1.209 73 G CA -0.175 44.893 45.100 -0.053 0.000 0.835 73 G HN 0.941 nan 8.290 nan 0.000 0.534 74 V N 4.367 124.231 119.914 -0.083 0.000 2.529 74 V HA 0.079 4.199 4.120 0.001 0.000 0.292 74 V C -1.606 174.387 176.094 -0.169 0.000 1.028 74 V CA -0.928 61.302 62.300 -0.116 0.000 1.074 74 V CB 0.955 32.720 31.823 -0.096 0.000 0.958 74 V HN 0.573 nan 8.190 nan 0.000 0.481 75 P HA 0.067 nan 4.420 nan 0.000 0.266 75 P C -0.582 176.445 177.300 -0.454 0.000 1.195 75 P CA 0.515 63.269 63.100 -0.576 0.000 0.768 75 P CB 0.271 31.326 31.700 -1.075 0.000 0.838 76 Y N -0.625 119.667 120.300 -0.014 0.000 2.589 76 Y HA 0.024 4.575 4.550 0.001 0.000 0.271 76 Y C 2.334 178.222 175.900 -0.019 0.000 1.107 76 Y CA 0.422 58.513 58.100 -0.015 0.000 1.273 76 Y CB -0.840 37.612 38.460 -0.012 0.000 1.266 76 Y HN 0.183 nan 8.280 nan 0.000 0.504 77 T N 0.479 115.112 114.554 0.131 0.000 2.803 77 T HA -0.214 4.136 4.350 0.001 0.000 0.269 77 T C 2.030 176.743 174.700 0.022 0.000 1.052 77 T CA 1.521 63.656 62.100 0.059 0.000 1.136 77 T CB -0.403 68.483 68.868 0.030 0.000 0.864 77 T HN 0.403 nan 8.240 nan 0.000 0.467 78 A N 0.642 123.465 122.820 0.004 0.000 2.208 78 A HA 0.274 4.595 4.320 0.001 0.000 0.209 78 A C 2.159 179.737 177.584 -0.010 0.000 1.161 78 A CA 0.265 52.293 52.037 -0.014 0.000 0.782 78 A CB -0.584 18.397 19.000 -0.032 0.000 0.816 78 A HN 0.457 nan 8.150 nan 0.000 0.477 79 L N 0.082 121.307 121.223 0.002 0.000 2.013 79 L HA -0.144 4.196 4.340 0.001 0.000 0.212 79 L C -0.393 176.479 176.870 0.003 0.000 1.073 79 L CA 1.766 56.609 54.840 0.004 0.000 0.753 79 L CB -1.658 40.418 42.059 0.028 0.000 0.890 79 L HN 0.260 nan 8.230 nan 0.000 0.432 80 P HA -0.125 nan 4.420 nan 0.000 0.221 80 P C 1.952 179.249 177.300 -0.005 0.000 1.150 80 P CA 1.215 64.315 63.100 0.001 0.000 0.800 80 P CB 0.044 31.744 31.700 0.002 0.000 0.787 81 L N -0.433 120.786 121.223 -0.006 0.000 2.017 81 L HA -0.168 4.173 4.340 0.001 0.000 0.208 81 L C 2.665 179.531 176.870 -0.007 0.000 1.073 81 L CA 1.808 56.644 54.840 -0.007 0.000 0.745 81 L CB -1.413 40.642 42.059 -0.007 0.000 0.894 81 L HN -0.060 nan 8.230 nan 0.000 0.432 82 A N -0.496 122.318 122.820 -0.010 0.000 1.902 82 A HA -0.212 4.109 4.320 0.001 0.000 0.217 82 A C 2.376 179.954 177.584 -0.010 0.000 1.181 82 A CA 2.381 54.413 52.037 -0.009 0.000 0.623 82 A CB -0.985 18.006 19.000 -0.015 0.000 0.818 82 A HN 0.404 nan 8.150 nan 0.000 0.443 83 T N -0.433 114.115 114.554 -0.010 0.000 2.788 83 T HA -0.110 4.241 4.350 0.001 0.000 0.268 83 T C 1.837 176.524 174.700 -0.022 0.000 1.044 83 T CA 1.615 63.708 62.100 -0.012 0.000 1.139 83 T CB -0.325 68.538 68.868 -0.008 0.000 0.867 83 T HN 0.178 nan 8.240 nan 0.000 0.454 84 V N 1.035 120.935 119.914 -0.024 0.000 2.379 84 V HA -0.048 4.072 4.120 0.001 0.000 0.245 84 V C 2.341 178.398 176.094 -0.062 0.000 1.044 84 V CA 1.101 63.380 62.300 -0.035 0.000 1.036 84 V CB -0.546 31.262 31.823 -0.026 0.000 0.664 84 V HN 0.467 nan 8.190 nan 0.000 0.453 85 I N -0.353 120.183 120.570 -0.057 0.000 2.194 85 I HA -0.324 3.846 4.170 0.001 0.000 0.246 85 I C 2.523 178.552 176.117 -0.146 0.000 1.093 85 I CA 1.720 62.954 61.300 -0.109 0.000 1.355 85 I CB -0.483 37.511 38.000 -0.009 0.000 1.046 85 I HN 0.354 nan 8.210 nan 0.000 0.413 86 C N -0.732 118.529 119.300 -0.065 0.000 2.457 86 C HA -0.105 4.356 4.460 0.001 0.000 0.278 86 C C 3.290 178.242 174.990 -0.063 0.000 1.309 86 C CA 1.215 60.206 59.018 -0.045 0.000 1.735 86 C CB -0.747 26.989 27.740 -0.006 0.000 1.992 86 C HN 0.553 nan 8.230 nan 0.000 0.493 87 S N 0.303 115.967 115.700 -0.061 0.000 2.355 87 S HA -0.158 4.313 4.470 0.001 0.000 0.222 87 S C 1.908 176.462 174.600 -0.076 0.000 1.031 87 S CA 2.340 60.507 58.200 -0.055 0.000 0.993 87 S CB -0.460 62.715 63.200 -0.041 0.000 0.859 87 S HN 0.658 nan 8.310 nan 0.000 0.453 88 T N 2.653 117.145 114.554 -0.105 0.000 2.708 88 T HA -0.004 4.347 4.350 0.001 0.000 0.266 88 T C 1.411 176.012 174.700 -0.163 0.000 1.037 88 T CA 1.330 63.356 62.100 -0.125 0.000 1.146 88 T CB -0.330 68.453 68.868 -0.142 0.000 0.865 88 T HN 0.459 nan 8.240 nan 0.000 0.435 89 N N 0.907 119.459 118.700 -0.246 0.000 2.270 89 N HA 0.037 4.778 4.740 0.001 0.000 0.198 89 N C -0.414 175.013 175.510 -0.137 0.000 1.117 89 N CA 0.111 52.996 53.050 -0.276 0.000 0.845 89 N CB 0.363 38.469 38.487 -0.636 0.000 0.980 89 N HN 0.291 nan 8.380 nan 0.000 0.486 90 Q N 0.366 120.110 119.800 -0.093 0.000 2.459 90 Q HA -0.159 4.181 4.340 0.001 0.000 0.322 90 Q C -0.629 175.358 176.000 -0.021 0.000 1.427 90 Q CA 0.828 56.603 55.803 -0.047 0.000 0.861 90 Q CB -1.930 26.785 28.738 -0.038 0.000 1.137 90 Q HN 0.507 nan 8.270 nan 0.000 0.394 91 I N 0.903 121.469 120.570 -0.007 0.000 2.433 91 I HA 0.343 4.514 4.170 0.001 0.000 0.292 91 I C -1.947 174.194 176.117 0.041 0.000 1.001 91 I CA -2.364 58.962 61.300 0.044 0.000 1.119 91 I CB 1.830 39.899 38.000 0.114 0.000 1.289 91 I HN -0.112 nan 8.210 nan 0.000 0.438 92 P HA 0.152 nan 4.420 nan 0.000 0.268 92 P C -0.851 176.477 177.300 0.047 0.000 1.205 92 P CA -0.151 62.970 63.100 0.036 0.000 0.771 92 P CB 0.581 32.301 31.700 0.034 0.000 0.858 93 M N 3.124 122.741 119.600 0.029 0.000 2.508 93 M HA 0.437 4.918 4.480 0.001 0.000 0.327 93 M C -1.441 174.869 176.300 0.017 0.000 1.160 93 M CA -0.780 54.535 55.300 0.025 0.000 0.980 93 M CB 1.115 33.723 32.600 0.013 0.000 1.693 93 M HN 0.145 nan 8.290 nan 0.000 0.452 94 L N 4.810 126.040 121.223 0.013 0.000 2.334 94 L HA 0.612 4.952 4.340 0.001 0.000 0.273 94 L C -1.032 175.835 176.870 -0.005 0.000 1.013 94 L CA -0.825 54.017 54.840 0.004 0.000 0.816 94 L CB 2.002 44.063 42.059 0.004 0.000 1.278 94 L HN 0.685 nan 8.230 nan 0.000 0.431 95 I N 2.348 122.914 120.570 -0.007 0.000 2.410 95 I HA 0.341 4.512 4.170 0.001 0.000 0.286 95 I C -0.059 176.047 176.117 -0.019 0.000 1.009 95 I CA -0.597 60.695 61.300 -0.013 0.000 1.111 95 I CB 1.805 39.803 38.000 -0.004 0.000 1.262 95 I HN 0.584 nan 8.210 nan 0.000 0.443 96 R N 6.316 126.795 120.500 -0.035 0.000 2.370 96 R HA 0.238 4.579 4.340 0.001 0.000 0.309 96 R C -0.521 175.753 176.300 -0.043 0.000 1.059 96 R CA -0.256 55.817 56.100 -0.046 0.000 0.981 96 R CB 0.575 30.832 30.300 -0.072 0.000 0.972 96 R HN 0.486 nan 8.270 nan 0.000 0.437 97 R N 4.714 125.201 120.500 -0.021 0.000 2.233 97 R HA 0.121 4.462 4.340 0.001 0.000 0.334 97 R C -0.625 175.679 176.300 0.006 0.000 1.037 97 R CA -0.403 55.700 56.100 0.005 0.000 0.920 97 R CB 1.093 31.402 30.300 0.015 0.000 1.137 97 R HN 0.563 nan 8.270 nan 0.000 0.492 98 K N 3.008 123.412 120.400 0.007 0.000 2.211 98 K HA 0.203 4.524 4.320 0.001 0.000 0.275 98 K C -0.315 176.369 176.600 0.141 0.000 1.024 98 K CA -0.057 56.242 56.287 0.020 0.000 0.887 98 K CB 1.020 33.454 32.500 -0.111 0.000 1.084 98 K HN 0.490 nan 8.250 nan 0.000 0.463 99 E N 0.750 121.008 120.200 0.096 0.000 2.490 99 E HA 0.143 4.493 4.350 0.001 0.000 0.176 99 E C -0.257 176.385 176.600 0.070 0.000 0.781 99 E CA -0.533 55.923 56.400 0.094 0.000 0.911 99 E CB 1.244 30.979 29.700 0.058 0.000 2.014 99 E HN 0.651 nan 8.360 nan 0.000 0.388 100 T N -1.352 113.231 114.554 0.049 0.000 3.266 100 T HA 0.284 4.634 4.350 0.001 0.000 0.278 100 T C -0.119 174.603 174.700 0.036 0.000 1.010 100 T CA -0.396 61.730 62.100 0.042 0.000 0.909 100 T CB -0.290 68.600 68.868 0.036 0.000 1.122 100 T HN 0.513 nan 8.240 nan 0.000 0.536 101 K N 0.868 121.288 120.400 0.032 0.000 3.088 101 K HA -0.142 4.179 4.320 0.001 0.000 0.273 101 K C -0.800 175.825 176.600 0.041 0.000 1.111 101 K CA 0.699 57.003 56.287 0.029 0.000 0.803 101 K CB -1.655 30.862 32.500 0.028 0.000 1.226 101 K HN 0.483 nan 8.250 nan 0.000 0.485 102 D N 0.109 120.535 120.400 0.044 0.000 2.362 102 D HA -0.020 4.620 4.640 0.001 0.000 0.238 102 D C 0.229 176.583 176.300 0.091 0.000 1.212 102 D CA -0.081 53.962 54.000 0.071 0.000 0.902 102 D CB 0.240 41.078 40.800 0.063 0.000 1.180 102 D HN 0.060 nan 8.370 nan 0.000 0.445 103 Y N 0.342 120.645 120.300 0.006 0.000 2.717 103 Y HA 0.235 4.785 4.550 0.001 0.000 0.330 103 Y C 1.487 177.391 175.900 0.006 0.000 1.217 103 Y CA 1.435 59.539 58.100 0.005 0.000 1.506 103 Y CB 0.168 38.631 38.460 0.004 0.000 1.268 103 Y HN 0.586 nan 8.280 nan 0.000 0.561 104 G N 2.965 111.454 108.800 -0.519 0.000 2.132 104 G HA2 -0.270 3.691 3.960 0.001 0.000 0.234 104 G HA3 -0.270 3.691 3.960 0.001 0.000 0.234 104 G C 0.138 174.944 174.900 -0.157 0.000 0.989 104 G CA 0.109 45.002 45.100 -0.346 0.000 0.676 104 G HN 1.062 nan 8.290 nan 0.000 0.522 105 T N -1.284 113.198 114.554 -0.121 0.000 2.900 105 T HA 0.567 4.918 4.350 0.001 0.000 0.307 105 T C 0.624 175.281 174.700 -0.072 0.000 1.065 105 T CA 0.434 62.495 62.100 -0.065 0.000 1.105 105 T CB 2.081 70.928 68.868 -0.036 0.000 0.979 105 T HN 0.484 nan 8.240 nan 0.000 0.544 106 K N 0.256 120.629 120.400 -0.044 0.000 2.502 106 K HA 0.412 4.733 4.320 0.001 0.000 0.256 106 K C 0.682 177.266 176.600 -0.028 0.000 1.053 106 K CA -1.195 55.069 56.287 -0.038 0.000 1.002 106 K CB 0.731 33.215 32.500 -0.028 0.000 1.384 106 K HN 0.768 nan 8.250 nan 0.000 0.537 107 R N 0.298 120.785 120.500 -0.022 0.000 2.784 107 R HA 0.008 4.349 4.340 0.001 0.000 0.266 107 R C 0.470 176.762 176.300 -0.013 0.000 1.044 107 R CA -0.159 55.930 56.100 -0.017 0.000 1.151 107 R CB 0.022 30.314 30.300 -0.013 0.000 1.037 107 R HN 0.300 nan 8.270 nan 0.000 0.478 108 L N 1.315 122.531 121.223 -0.013 0.000 2.270 108 L HA 0.150 4.490 4.340 0.001 0.000 0.210 108 L C 0.204 177.065 176.870 -0.015 0.000 1.104 108 L CA 0.869 55.701 54.840 -0.013 0.000 0.804 108 L CB 0.301 42.351 42.059 -0.014 0.000 0.937 108 L HN 0.469 nan 8.230 nan 0.000 0.450 109 V N -0.472 119.435 119.914 -0.012 0.000 2.569 109 V HA 0.303 4.424 4.120 0.001 0.000 0.301 109 V C -0.304 175.786 176.094 -0.007 0.000 1.044 109 V CA -1.099 61.194 62.300 -0.012 0.000 0.874 109 V CB 2.007 33.823 31.823 -0.011 0.000 1.002 109 V HN 0.087 nan 8.190 nan 0.000 0.424 110 E N 2.395 122.591 120.200 -0.006 0.000 2.250 110 E HA 0.757 5.108 4.350 0.001 0.000 0.269 110 E C 0.411 177.011 176.600 -0.001 0.000 1.018 110 E CA 0.089 56.487 56.400 -0.003 0.000 0.873 110 E CB 1.933 31.632 29.700 -0.001 0.000 1.134 110 E HN 1.125 nan 8.360 nan 0.000 0.403 111 G N 0.625 109.425 108.800 0.001 0.000 2.603 111 G HA2 -0.182 3.779 3.960 0.001 0.000 0.686 111 G HA3 -0.182 3.779 3.960 0.001 0.000 0.686 111 G C -0.593 174.310 174.900 0.004 0.000 1.286 111 G CA -0.891 44.211 45.100 0.003 0.000 0.871 111 G HN 0.418 nan 8.290 nan 0.000 0.568 112 T N 0.951 115.508 114.554 0.006 0.000 2.752 112 T HA 0.484 4.835 4.350 0.001 0.000 0.295 112 T C 0.802 175.508 174.700 0.009 0.000 0.923 112 T CA 0.341 62.445 62.100 0.007 0.000 1.112 112 T CB 0.177 69.049 68.868 0.007 0.000 0.884 112 T HN 0.523 nan 8.240 nan 0.000 0.525 113 I N 4.582 125.156 120.570 0.007 0.000 2.312 113 I HA 0.259 4.429 4.170 0.001 0.000 0.290 113 I C 0.188 176.311 176.117 0.009 0.000 1.008 113 I CA -0.516 60.789 61.300 0.008 0.000 1.226 113 I CB 0.752 38.755 38.000 0.005 0.000 1.371 113 I HN 0.598 nan 8.210 nan 0.000 0.468 114 N N 8.168 126.875 118.700 0.012 0.000 2.621 114 N HA 0.313 5.054 4.740 0.001 0.000 0.237 114 N C -2.635 172.883 175.510 0.013 0.000 0.997 114 N CA -1.478 51.579 53.050 0.011 0.000 0.918 114 N CB 0.893 39.387 38.487 0.012 0.000 1.122 114 N HN 0.273 nan 8.380 nan 0.000 0.510 115 P HA 0.009 nan 4.420 nan 0.000 0.264 115 P C 1.113 178.421 177.300 0.012 0.000 1.183 115 P CA 0.867 63.973 63.100 0.011 0.000 0.763 115 P CB 0.671 32.376 31.700 0.008 0.000 0.807 116 G N 1.536 110.345 108.800 0.014 0.000 2.268 116 G HA2 -0.233 3.728 3.960 0.001 0.000 0.240 116 G HA3 -0.233 3.728 3.960 0.001 0.000 0.240 116 G C 0.179 175.092 174.900 0.021 0.000 1.010 116 G CA -0.247 44.862 45.100 0.016 0.000 0.618 116 G HN 0.559 nan 8.290 nan 0.000 0.516 117 E N 0.902 121.116 120.200 0.023 0.000 2.408 117 E HA 0.438 4.788 4.350 0.001 0.000 0.259 117 E C -0.158 176.467 176.600 0.043 0.000 1.110 117 E CA 0.444 56.863 56.400 0.031 0.000 0.929 117 E CB 0.490 30.209 29.700 0.032 0.000 0.971 117 E HN 0.151 nan 8.360 nan 0.000 0.438 118 T N 1.335 115.926 114.554 0.062 0.000 2.767 118 T HA 0.195 4.546 4.350 0.001 0.000 0.284 118 T C -0.702 174.066 174.700 0.113 0.000 0.973 118 T CA -0.454 61.696 62.100 0.083 0.000 0.996 118 T CB 0.555 69.484 68.868 0.101 0.000 0.927 118 T HN 0.428 nan 8.240 nan 0.000 0.456 119 C N 5.747 125.093 119.300 0.076 0.000 2.303 119 C HA 0.696 5.157 4.460 0.001 0.000 0.326 119 C C -0.054 174.935 174.990 -0.001 0.000 1.285 119 C CA -1.043 58.007 59.018 0.055 0.000 1.675 119 C CB -0.878 26.876 27.740 0.024 0.000 2.289 119 C HN 0.867 nan 8.230 nan 0.000 0.512 120 L N 8.042 129.213 121.223 -0.086 0.000 2.331 120 L HA 0.542 4.883 4.340 0.001 0.000 0.278 120 L C -0.287 176.475 176.870 -0.180 0.000 1.106 120 L CA 0.241 54.925 54.840 -0.260 0.000 0.824 120 L CB 0.500 42.099 42.059 -0.766 0.000 1.142 120 L HN 0.507 nan 8.230 nan 0.000 0.443 121 I N 6.146 126.636 120.570 -0.134 0.000 2.396 121 I HA 0.293 4.464 4.170 0.001 0.000 0.292 121 I C -0.003 176.054 176.117 -0.101 0.000 0.999 121 I CA -0.396 60.847 61.300 -0.095 0.000 1.310 121 I CB 1.170 39.132 38.000 -0.064 0.000 1.404 121 I HN 0.404 nan 8.210 nan 0.000 0.496 122 I N 4.806 125.326 120.570 -0.082 0.000 2.433 122 I HA 0.439 4.610 4.170 0.001 0.000 0.292 122 I C -0.058 176.028 176.117 -0.052 0.000 1.001 122 I CA -0.615 60.646 61.300 -0.065 0.000 1.119 122 I CB 1.665 39.633 38.000 -0.054 0.000 1.289 122 I HN 0.549 nan 8.210 nan 0.000 0.438 123 E N 3.569 123.743 120.200 -0.043 0.000 2.367 123 E HA 0.321 4.671 4.350 0.001 0.000 0.273 123 E C -0.107 176.471 176.600 -0.036 0.000 0.903 123 E CA -0.467 55.908 56.400 -0.042 0.000 0.764 123 E CB 1.820 31.493 29.700 -0.043 0.000 1.252 123 E HN 0.561 nan 8.360 nan 0.000 0.446 124 D N 1.738 122.113 120.400 -0.042 0.000 2.154 124 D HA 0.014 4.655 4.640 0.001 0.000 0.211 124 D C 0.154 176.419 176.300 -0.058 0.000 0.977 124 D CA 0.794 54.765 54.000 -0.048 0.000 0.869 124 D CB -0.022 40.745 40.800 -0.055 0.000 1.022 124 D HN 0.131 nan 8.370 nan 0.000 0.461 125 V N 0.790 120.661 119.914 -0.073 0.000 2.638 125 V HA 0.425 4.546 4.120 0.001 0.000 0.306 125 V C -0.532 175.522 176.094 -0.067 0.000 1.052 125 V CA -1.025 61.225 62.300 -0.085 0.000 0.885 125 V CB 2.579 34.311 31.823 -0.151 0.000 0.999 125 V HN 0.040 nan 8.190 nan 0.000 0.424 126 V N 4.194 124.079 119.914 -0.049 0.000 2.417 126 V HA 0.482 4.603 4.120 0.001 0.000 0.291 126 V C 0.556 176.634 176.094 -0.027 0.000 1.024 126 V CA 0.147 62.425 62.300 -0.037 0.000 0.861 126 V CB 1.816 33.623 31.823 -0.028 0.000 0.985 126 V HN 1.064 nan 8.190 nan 0.000 0.436 127 T N 2.232 116.775 114.554 -0.019 0.000 3.507 127 T HA -0.001 4.349 4.350 0.001 0.000 0.197 127 T C 1.857 176.559 174.700 0.003 0.000 0.847 127 T CA 0.855 62.957 62.100 0.003 0.000 1.531 127 T CB -0.160 68.719 68.868 0.019 0.000 1.834 127 T HN 0.745 nan 8.240 nan 0.000 0.433 128 S N 0.697 116.400 115.700 0.006 0.000 2.423 128 S HA 0.222 4.693 4.470 0.001 0.000 0.231 128 S C 1.967 176.560 174.600 -0.011 0.000 1.014 128 S CA 1.235 59.435 58.200 0.001 0.000 0.965 128 S CB -0.616 62.589 63.200 0.007 0.000 0.785 128 S HN 1.155 nan 8.310 nan 0.000 0.495 129 G N 0.230 109.018 108.800 -0.020 0.000 2.195 129 G HA2 -0.298 3.663 3.960 0.001 0.000 0.246 129 G HA3 -0.298 3.663 3.960 0.001 0.000 0.246 129 G C 1.012 175.880 174.900 -0.053 0.000 0.984 129 G CA 0.502 45.582 45.100 -0.034 0.000 0.633 129 G HN 0.579 nan 8.290 nan 0.000 0.525 130 S N 0.556 116.229 115.700 -0.045 0.000 2.368 130 S HA -0.046 4.425 4.470 0.001 0.000 0.224 130 S C 2.492 177.056 174.600 -0.061 0.000 1.029 130 S CA 1.794 59.958 58.200 -0.059 0.000 0.988 130 S CB -0.247 62.932 63.200 -0.034 0.000 0.838 130 S HN 0.606 nan 8.310 nan 0.000 0.462 131 S N 1.292 116.964 115.700 -0.046 0.000 2.356 131 S HA -0.078 4.393 4.470 0.001 0.000 0.223 131 S C 2.064 176.624 174.600 -0.067 0.000 1.032 131 S CA 1.120 59.290 58.200 -0.051 0.000 1.005 131 S CB -0.480 62.697 63.200 -0.040 0.000 0.867 131 S HN 0.322 nan 8.310 nan 0.000 0.449 132 V N 1.970 121.846 119.914 -0.063 0.000 2.287 132 V HA -0.163 3.958 4.120 0.001 0.000 0.248 132 V C 2.283 178.331 176.094 -0.077 0.000 1.053 132 V CA 1.705 63.966 62.300 -0.065 0.000 1.027 132 V CB -0.677 31.113 31.823 -0.053 0.000 0.646 132 V HN 0.379 nan 8.190 nan 0.000 0.447 133 L N 0.343 121.507 121.223 -0.098 0.000 2.083 133 L HA -0.169 4.172 4.340 0.001 0.000 0.209 133 L C 2.394 179.196 176.870 -0.112 0.000 1.083 133 L CA 2.276 57.033 54.840 -0.137 0.000 0.752 133 L CB -0.884 41.032 42.059 -0.238 0.000 0.899 133 L HN 0.497 nan 8.230 nan 0.000 0.433 134 E N -1.260 118.885 120.200 -0.093 0.000 2.058 134 E HA -0.241 4.110 4.350 0.001 0.000 0.194 134 E C 1.857 178.417 176.600 -0.066 0.000 0.997 134 E CA 1.944 58.301 56.400 -0.073 0.000 0.801 134 E CB -0.079 29.583 29.700 -0.063 0.000 0.746 134 E HN 0.558 nan 8.360 nan 0.000 0.450 135 T N 0.368 114.879 114.554 -0.072 0.000 2.777 135 T HA -0.109 4.242 4.350 0.001 0.000 0.266 135 T C 1.925 176.593 174.700 -0.053 0.000 1.040 135 T CA 1.165 63.224 62.100 -0.069 0.000 1.141 135 T CB -0.175 68.644 68.868 -0.082 0.000 0.868 135 T HN 0.027 nan 8.240 nan 0.000 0.444 136 V N 1.673 121.555 119.914 -0.052 0.000 2.282 136 V HA -0.246 3.874 4.120 0.001 0.000 0.249 136 V C 2.466 178.543 176.094 -0.028 0.000 1.057 136 V CA 1.881 64.159 62.300 -0.037 0.000 1.032 136 V CB -0.583 31.218 31.823 -0.036 0.000 0.645 136 V HN 0.579 nan 8.190 nan 0.000 0.447 137 E N -0.467 119.712 120.200 -0.035 0.000 2.106 137 E HA -0.156 4.195 4.350 0.001 0.000 0.192 137 E C 2.235 178.824 176.600 -0.018 0.000 0.984 137 E CA 1.333 57.720 56.400 -0.022 0.000 0.806 137 E CB -0.192 29.491 29.700 -0.029 0.000 0.750 137 E HN 0.470 nan 8.360 nan 0.000 0.458 138 V N 1.444 121.343 119.914 -0.026 0.000 2.343 138 V HA -0.257 3.863 4.120 0.001 0.000 0.247 138 V C 2.272 178.356 176.094 -0.017 0.000 1.051 138 V CA 1.496 63.782 62.300 -0.022 0.000 1.036 138 V CB -0.380 31.424 31.823 -0.032 0.000 0.654 138 V HN 0.249 nan 8.190 nan 0.000 0.451 139 L N -0.780 120.432 121.223 -0.018 0.000 2.056 139 L HA -0.198 4.143 4.340 0.001 0.000 0.207 139 L C 2.671 179.539 176.870 -0.003 0.000 1.078 139 L CA 1.485 56.318 54.840 -0.011 0.000 0.749 139 L CB -0.545 41.506 42.059 -0.013 0.000 0.901 139 L HN 0.341 nan 8.230 nan 0.000 0.433 140 Q N 0.058 119.857 119.800 -0.002 0.000 2.084 140 Q HA -0.244 4.097 4.340 0.001 0.000 0.202 140 Q C 2.199 178.201 176.000 0.004 0.000 0.978 140 Q CA 1.570 57.376 55.803 0.005 0.000 0.844 140 Q CB -0.075 28.668 28.738 0.009 0.000 0.898 140 Q HN 0.423 nan 8.270 nan 0.000 0.426 141 K N 0.391 120.792 120.400 0.001 0.000 2.147 141 K HA -0.135 4.186 4.320 0.001 0.000 0.205 141 K C 1.674 178.275 176.600 0.001 0.000 1.049 141 K CA 0.906 57.194 56.287 0.001 0.000 0.936 141 K CB 0.115 32.614 32.500 -0.001 0.000 0.722 141 K HN 0.135 nan 8.250 nan 0.000 0.446 142 E N -0.661 119.539 120.200 -0.001 0.000 2.481 142 E HA -0.015 4.336 4.350 0.001 0.000 0.195 142 E C 1.067 177.669 176.600 0.003 0.000 1.047 142 E CA 0.754 57.154 56.400 -0.000 0.000 0.867 142 E CB 0.769 30.467 29.700 -0.003 0.000 0.858 142 E HN 0.536 nan 8.360 nan 0.000 0.513 143 G N 0.736 109.539 108.800 0.005 0.000 2.192 143 G HA2 -0.216 3.745 3.960 0.001 0.000 0.193 143 G HA3 -0.216 3.745 3.960 0.001 0.000 0.193 143 G C 0.136 175.043 174.900 0.011 0.000 0.999 143 G CA -0.167 44.938 45.100 0.008 0.000 0.659 143 G HN 0.147 nan 8.290 nan 0.000 0.503 144 L N 0.905 122.134 121.223 0.011 0.000 2.395 144 L HA 0.531 4.872 4.340 0.001 0.000 0.269 144 L C 0.878 177.759 176.870 0.018 0.000 1.133 144 L CA -0.556 54.294 54.840 0.016 0.000 0.812 144 L CB 1.065 43.133 42.059 0.015 0.000 1.125 144 L HN 0.170 nan 8.230 nan 0.000 0.452 145 K N 1.644 122.059 120.400 0.025 0.000 2.205 145 K HA 0.573 4.894 4.320 0.001 0.000 0.279 145 K C -1.402 175.216 176.600 0.030 0.000 1.027 145 K CA -0.478 55.826 56.287 0.027 0.000 0.932 145 K CB 1.084 33.603 32.500 0.032 0.000 1.032 145 K HN 0.378 nan 8.250 nan 0.000 0.466 146 V N 3.579 123.509 119.914 0.027 0.000 2.577 146 V HA 0.232 4.353 4.120 0.001 0.000 0.303 146 V C 0.428 176.541 176.094 0.031 0.000 1.042 146 V CA -0.605 61.709 62.300 0.024 0.000 0.872 146 V CB 1.547 33.376 31.823 0.010 0.000 0.998 146 V HN 1.074 nan 8.190 nan 0.000 0.423 147 T N -1.659 112.918 114.554 0.038 0.000 2.969 147 T HA 0.328 4.679 4.350 0.001 0.000 0.258 147 T C 0.057 174.794 174.700 0.061 0.000 0.962 147 T CA -0.029 62.100 62.100 0.048 0.000 0.903 147 T CB 0.518 69.420 68.868 0.058 0.000 1.177 147 T HN 0.550 nan 8.240 nan 0.000 0.511 148 D N 0.775 121.206 120.400 0.052 0.000 2.857 148 D HA 0.624 5.265 4.640 0.001 0.000 0.227 148 D C -1.416 174.901 176.300 0.029 0.000 1.192 148 D CA -0.517 53.536 54.000 0.088 0.000 0.857 148 D CB 2.502 43.352 40.800 0.082 0.000 1.645 148 D HN 0.373 nan 8.370 nan 0.000 0.482 149 A N 1.916 124.785 122.820 0.082 0.000 2.371 149 A HA 0.643 4.964 4.320 0.001 0.000 0.311 149 A C -0.985 176.638 177.584 0.065 0.000 1.068 149 A CA -0.676 51.374 52.037 0.022 0.000 0.744 149 A CB 1.142 20.144 19.000 0.004 0.000 1.239 149 A HN 0.397 nan 8.150 nan 0.000 0.435 150 I N 2.431 122.989 120.570 -0.020 0.000 2.377 150 I HA 0.545 4.716 4.170 0.001 0.000 0.293 150 I C -0.256 175.855 176.117 -0.010 0.000 0.987 150 I CA -0.800 60.495 61.300 -0.009 0.000 1.185 150 I CB 0.957 38.910 38.000 -0.078 0.000 1.341 150 I HN 0.351 nan 8.210 nan 0.000 0.455 151 V N 6.794 126.713 119.914 0.008 0.000 2.735 151 V HA 0.303 4.424 4.120 0.001 0.000 0.310 151 V C 0.486 176.581 176.094 0.002 0.000 1.061 151 V CA -0.469 61.829 62.300 -0.005 0.000 0.913 151 V CB 2.540 34.358 31.823 -0.009 0.000 1.005 151 V HN 0.719 nan 8.190 nan 0.000 0.428 152 L N 5.628 126.848 121.223 -0.006 0.000 2.005 152 L HA 0.257 4.597 4.340 0.001 0.000 0.207 152 L C 0.444 177.320 176.870 0.009 0.000 1.072 152 L CA 2.055 56.897 54.840 0.003 0.000 0.744 152 L CB 0.019 42.075 42.059 -0.005 0.000 0.895 152 L HN 0.607 nan 8.230 nan 0.000 0.433 153 L N 0.308 121.529 121.223 -0.003 0.000 2.343 153 L HA 0.424 4.764 4.340 0.001 0.000 0.278 153 L C -1.332 175.534 176.870 -0.006 0.000 0.996 153 L CA -0.456 54.387 54.840 0.004 0.000 0.831 153 L CB 1.025 43.086 42.059 0.003 0.000 1.232 153 L HN 0.055 nan 8.230 nan 0.000 0.413 154 D N 3.669 124.072 120.400 0.004 0.000 2.329 154 D HA 0.282 4.923 4.640 0.001 0.000 0.232 154 D C 0.727 177.032 176.300 0.009 0.000 1.088 154 D CA -0.153 53.847 54.000 -0.001 0.000 0.835 154 D CB 1.236 42.035 40.800 -0.002 0.000 1.078 154 D HN 0.565 nan 8.370 nan 0.000 0.495 155 R N 2.392 122.897 120.500 0.008 0.000 2.307 155 R HA 0.022 4.363 4.340 0.001 0.000 0.199 155 R C -0.057 176.266 176.300 0.038 0.000 1.000 155 R CA 0.206 56.327 56.100 0.034 0.000 1.023 155 R CB -0.013 30.311 30.300 0.040 0.000 0.908 155 R HN 0.607 nan 8.270 nan 0.000 0.473 156 E N 0.242 120.449 120.200 0.012 0.000 2.340 156 E HA -0.261 4.089 4.350 0.001 0.000 0.240 156 E C -0.187 176.399 176.600 -0.022 0.000 1.154 156 E CA 0.305 56.702 56.400 -0.006 0.000 0.717 156 E CB -1.176 28.522 29.700 -0.002 0.000 1.250 156 E HN 0.373 nan 8.360 nan 0.000 0.386 157 Q N -0.172 119.618 119.800 -0.017 0.000 2.263 157 Q HA 0.319 4.659 4.340 0.001 0.000 0.337 157 Q C 0.900 176.882 176.000 -0.029 0.000 0.906 157 Q CA 0.560 56.344 55.803 -0.032 0.000 1.124 157 Q CB 0.444 29.180 28.738 -0.004 0.000 1.255 157 Q HN 0.545 nan 8.270 nan 0.000 0.435 158 G N -0.815 107.965 108.800 -0.033 0.000 2.157 158 G HA2 -0.302 3.659 3.960 0.001 0.000 0.248 158 G HA3 -0.302 3.659 3.960 0.001 0.000 0.248 158 G C 0.654 175.544 174.900 -0.016 0.000 0.979 158 G CA 0.110 45.193 45.100 -0.028 0.000 0.650 158 G HN 0.601 nan 8.290 nan 0.000 0.529 159 G N 0.323 109.113 108.800 -0.016 0.000 2.446 159 G HA2 -0.210 3.750 3.960 0.001 0.000 0.217 159 G HA3 -0.210 3.750 3.960 0.001 0.000 0.217 159 G C 1.540 176.430 174.900 -0.016 0.000 1.168 159 G CA 1.838 46.928 45.100 -0.015 0.000 0.771 159 G HN 0.662 nan 8.290 nan 0.000 0.551 160 K N 0.157 120.543 120.400 -0.024 0.000 2.032 160 K HA -0.135 4.186 4.320 0.001 0.000 0.209 160 K C 2.087 178.676 176.600 -0.020 0.000 1.048 160 K CA 1.667 57.935 56.287 -0.032 0.000 0.927 160 K CB -0.156 32.317 32.500 -0.045 0.000 0.712 160 K HN 0.152 nan 8.250 nan 0.000 0.441 161 D N 0.516 120.907 120.400 -0.014 0.000 2.097 161 D HA -0.164 4.477 4.640 0.001 0.000 0.197 161 D C 1.813 178.129 176.300 0.026 0.000 0.984 161 D CA 1.130 55.127 54.000 -0.005 0.000 0.826 161 D CB -0.111 40.682 40.800 -0.012 0.000 0.973 161 D HN 0.216 nan 8.370 nan 0.000 0.460 162 K N 0.454 120.877 120.400 0.038 0.000 2.074 162 K HA -0.119 4.202 4.320 0.001 0.000 0.209 162 K C 2.222 178.916 176.600 0.156 0.000 1.048 162 K CA 0.914 57.256 56.287 0.092 0.000 0.926 162 K CB -0.170 32.358 32.500 0.046 0.000 0.713 162 K HN 0.074 nan 8.250 nan 0.000 0.444 163 L N 0.363 121.628 121.223 0.070 0.000 2.072 163 L HA -0.141 4.200 4.340 0.001 0.000 0.205 163 L C 2.825 179.745 176.870 0.083 0.000 1.079 163 L CA 1.236 56.115 54.840 0.064 0.000 0.752 163 L CB -0.382 41.681 42.059 0.007 0.000 0.906 163 L HN 0.387 nan 8.230 nan 0.000 0.436 164 Q N 0.220 120.044 119.800 0.040 0.000 2.135 164 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 164 Q C 2.171 178.182 176.000 0.018 0.000 0.981 164 Q CA 1.724 57.537 55.803 0.017 0.000 0.856 164 Q CB -0.093 28.639 28.738 -0.010 0.000 0.902 164 Q HN 0.521 nan 8.270 nan 0.000 0.425 165 A N -0.432 122.404 122.820 0.026 0.000 2.125 165 A HA -0.162 4.159 4.320 0.001 0.000 0.219 165 A C 0.600 178.039 177.584 -0.241 0.000 1.156 165 A CA 1.449 53.435 52.037 -0.085 0.000 0.671 165 A CB -0.409 18.535 19.000 -0.092 0.000 0.794 165 A HN 0.535 nan 8.150 nan 0.000 0.459 166 H N -2.263 116.799 119.070 -0.012 0.000 2.581 166 H HA 0.410 4.966 4.556 0.001 0.000 0.275 166 H C 1.251 176.574 175.328 -0.008 0.000 1.126 166 H CA 0.234 56.277 56.048 -0.009 0.000 1.097 166 H CB 0.466 30.223 29.762 -0.009 0.000 1.626 166 H HN 0.487 nan 8.280 nan 0.000 0.565 167 G N 0.777 109.616 108.800 0.065 0.000 2.141 167 G HA2 -0.225 3.736 3.960 0.001 0.000 0.242 167 G HA3 -0.225 3.736 3.960 0.001 0.000 0.242 167 G C -0.301 174.622 174.900 0.039 0.000 0.982 167 G CA -0.080 45.042 45.100 0.037 0.000 0.662 167 G HN 0.183 nan 8.290 nan 0.000 0.527 168 I N 0.421 121.018 120.570 0.045 0.000 2.404 168 I HA 0.465 4.636 4.170 0.001 0.000 0.293 168 I C 0.611 176.734 176.117 0.009 0.000 0.992 168 I CA -1.363 59.956 61.300 0.032 0.000 1.149 168 I CB 1.611 39.629 38.000 0.029 0.000 1.315 168 I HN 0.188 nan 8.210 nan 0.000 0.446 169 R N 5.582 126.085 120.500 0.004 0.000 2.207 169 R HA 0.414 4.755 4.340 0.001 0.000 0.334 169 R C -1.070 175.173 176.300 -0.095 0.000 1.013 169 R CA -0.770 55.287 56.100 -0.072 0.000 0.858 169 R CB 0.951 31.204 30.300 -0.078 0.000 1.094 169 R HN 0.454 nan 8.270 nan 0.000 0.457 170 L N 5.649 126.789 121.223 -0.138 0.000 2.290 170 L HA 0.231 4.572 4.340 0.001 0.000 0.284 170 L C -0.785 175.951 176.870 -0.223 0.000 1.078 170 L CA 0.136 54.922 54.840 -0.090 0.000 0.815 170 L CB 0.658 42.681 42.059 -0.059 0.000 1.162 170 L HN 0.612 nan 8.230 nan 0.000 0.435 171 H N 3.403 122.453 119.070 -0.033 0.000 2.476 171 H HA 0.440 4.997 4.556 0.001 0.000 0.328 171 H C -0.416 174.895 175.328 -0.029 0.000 1.073 171 H CA -0.640 55.390 56.048 -0.030 0.000 1.229 171 H CB 1.479 31.218 29.762 -0.039 0.000 1.432 171 H HN 0.665 nan 8.280 nan 0.000 0.477 172 S N 1.697 117.437 115.700 0.068 0.000 2.472 172 S HA 0.235 4.706 4.470 0.001 0.000 0.303 172 S C 0.963 175.587 174.600 0.040 0.000 1.099 172 S CA -0.794 57.429 58.200 0.039 0.000 1.077 172 S CB 1.833 65.043 63.200 0.015 0.000 1.031 172 S HN 0.308 nan 8.310 nan 0.000 0.487 173 V N 1.074 121.008 119.914 0.032 0.000 2.379 173 V HA 0.038 4.159 4.120 0.001 0.000 0.245 173 V C 1.146 177.258 176.094 0.031 0.000 1.044 173 V CA 1.123 63.441 62.300 0.031 0.000 1.036 173 V CB -0.345 31.495 31.823 0.028 0.000 0.664 173 V HN 1.025 nan 8.190 nan 0.000 0.453 174 C N -0.407 118.911 119.300 0.030 0.000 3.170 174 C HA 0.626 5.087 4.460 0.001 0.000 0.319 174 C C 0.265 175.273 174.990 0.030 0.000 1.260 174 C CA -0.149 58.889 59.018 0.033 0.000 1.374 174 C CB 1.342 29.109 27.740 0.045 0.000 1.739 174 C HN 0.581 nan 8.230 nan 0.000 0.479 175 T N 1.691 116.262 114.554 0.028 0.000 2.944 175 T HA 0.420 4.771 4.350 0.001 0.000 0.284 175 T C 0.867 175.591 174.700 0.040 0.000 1.010 175 T CA -0.569 61.548 62.100 0.028 0.000 1.025 175 T CB 1.181 70.062 68.868 0.021 0.000 1.079 175 T HN 0.760 nan 8.240 nan 0.000 0.516 176 L N 1.493 122.744 121.223 0.046 0.000 2.083 176 L HA 0.015 4.356 4.340 0.001 0.000 0.209 176 L C 2.597 179.500 176.870 0.055 0.000 1.083 176 L CA 1.814 56.691 54.840 0.062 0.000 0.752 176 L CB -1.365 40.743 42.059 0.081 0.000 0.899 176 L HN 0.858 nan 8.230 nan 0.000 0.433 177 S N -0.332 115.396 115.700 0.047 0.000 2.351 177 S HA -0.255 4.215 4.470 0.001 0.000 0.220 177 S C 1.964 176.580 174.600 0.027 0.000 1.035 177 S CA 1.709 59.932 58.200 0.039 0.000 1.031 177 S CB -0.362 62.855 63.200 0.030 0.000 0.928 177 S HN 0.398 nan 8.310 nan 0.000 0.433 178 K N 1.400 121.814 120.400 0.023 0.000 2.044 178 K HA -0.023 4.298 4.320 0.001 0.000 0.210 178 K C 2.092 178.699 176.600 0.011 0.000 1.049 178 K CA 1.627 57.924 56.287 0.017 0.000 0.927 178 K CB -0.482 32.030 32.500 0.020 0.000 0.713 178 K HN 0.334 nan 8.250 nan 0.000 0.443 179 M N -0.334 119.277 119.600 0.019 0.000 2.159 179 M HA -0.111 4.370 4.480 0.001 0.000 0.263 179 M C 1.760 178.024 176.300 -0.059 0.000 1.063 179 M CA 1.407 56.709 55.300 0.003 0.000 1.110 179 M CB -0.045 32.588 32.600 0.055 0.000 1.374 179 M HN 0.195 nan 8.290 nan 0.000 0.411 180 L N -0.212 120.992 121.223 -0.031 0.000 2.083 180 L HA -0.226 4.115 4.340 0.001 0.000 0.209 180 L C 2.194 179.043 176.870 -0.035 0.000 1.083 180 L CA 1.449 56.270 54.840 -0.032 0.000 0.752 180 L CB -0.524 41.550 42.059 0.024 0.000 0.899 180 L HN 0.350 nan 8.230 nan 0.000 0.433 181 E N 0.078 120.266 120.200 -0.019 0.000 2.047 181 E HA -0.217 4.134 4.350 0.001 0.000 0.191 181 E C 2.276 178.856 176.600 -0.033 0.000 0.987 181 E CA 1.239 57.627 56.400 -0.020 0.000 0.799 181 E CB -0.118 29.577 29.700 -0.007 0.000 0.752 181 E HN 0.447 nan 8.360 nan 0.000 0.449 182 I N 1.107 121.656 120.570 -0.034 0.000 2.163 182 I HA -0.308 3.863 4.170 0.001 0.000 0.243 182 I C 2.375 178.450 176.117 -0.071 0.000 1.085 182 I CA 1.079 62.356 61.300 -0.039 0.000 1.347 182 I CB -0.199 37.789 38.000 -0.020 0.000 1.044 182 I HN 0.111 nan 8.210 nan 0.000 0.408 183 L N 0.192 121.348 121.223 -0.111 0.000 2.079 183 L HA -0.254 4.087 4.340 0.001 0.000 0.210 183 L C 2.578 179.374 176.870 -0.123 0.000 1.081 183 L CA 1.438 56.184 54.840 -0.157 0.000 0.752 183 L CB -0.474 41.448 42.059 -0.229 0.000 0.896 183 L HN 0.319 nan 8.230 nan 0.000 0.433 184 E N -0.330 119.819 120.200 -0.086 0.000 2.028 184 E HA -0.301 4.050 4.350 0.001 0.000 0.191 184 E C 2.144 178.704 176.600 -0.066 0.000 0.988 184 E CA 1.179 57.537 56.400 -0.071 0.000 0.799 184 E CB 0.023 29.695 29.700 -0.048 0.000 0.755 184 E HN 0.274 nan 8.360 nan 0.000 0.447 185 Q N 0.949 120.717 119.800 -0.054 0.000 2.156 185 Q HA -0.241 4.099 4.340 0.001 0.000 0.211 185 Q C 1.500 177.466 176.000 -0.056 0.000 0.995 185 Q CA 2.078 57.854 55.803 -0.046 0.000 0.877 185 Q CB -0.184 28.533 28.738 -0.035 0.000 0.920 185 Q HN 0.350 nan 8.270 nan 0.000 0.416 186 Q N -0.627 119.128 119.800 -0.077 0.000 2.373 186 Q HA 0.127 4.468 4.340 0.001 0.000 0.206 186 Q C 0.233 176.160 176.000 -0.121 0.000 0.942 186 Q CA 0.642 56.388 55.803 -0.095 0.000 0.953 186 Q CB -0.011 28.659 28.738 -0.112 0.000 1.022 186 Q HN 0.487 nan 8.270 nan 0.000 0.502 187 K N 1.099 121.437 120.400 -0.104 0.000 2.975 187 K HA -0.248 4.072 4.320 0.001 0.000 0.257 187 K C 0.686 177.201 176.600 -0.141 0.000 1.005 187 K CA 1.623 57.850 56.287 -0.101 0.000 0.738 187 K CB -2.321 30.134 32.500 -0.075 0.000 1.236 187 K HN 0.154 nan 8.250 nan 0.000 0.483 188 K N -0.981 119.301 120.400 -0.198 0.000 2.361 188 K HA 0.303 4.623 4.320 0.001 0.000 0.194 188 K C 0.431 176.945 176.600 -0.144 0.000 1.032 188 K CA 0.804 56.925 56.287 -0.278 0.000 1.048 188 K CB 0.926 33.087 32.500 -0.566 0.000 0.842 188 K HN 0.666 nan 8.250 nan 0.000 0.526 189 V N 2.692 122.526 119.914 -0.134 0.000 2.851 189 V HA 0.122 4.243 4.120 0.001 0.000 0.307 189 V C -1.702 174.317 176.094 -0.124 0.000 1.129 189 V CA -1.101 61.107 62.300 -0.153 0.000 0.932 189 V CB 2.164 33.898 31.823 -0.148 0.000 1.024 189 V HN 0.237 nan 8.190 nan 0.000 0.426 190 D N 4.646 124.967 120.400 -0.131 0.000 2.377 190 D HA 0.369 5.010 4.640 0.001 0.000 0.245 190 D C 1.013 177.271 176.300 -0.069 0.000 1.196 190 D CA 0.111 54.057 54.000 -0.089 0.000 0.962 190 D CB 1.496 42.248 40.800 -0.081 0.000 1.127 190 D HN 0.625 nan 8.370 nan 0.000 0.471 191 A N -0.389 122.402 122.820 -0.047 0.000 2.172 191 A HA -0.175 4.146 4.320 0.001 0.000 0.216 191 A C 1.817 179.387 177.584 -0.023 0.000 1.154 191 A CA 1.144 53.163 52.037 -0.031 0.000 0.701 191 A CB -0.710 18.276 19.000 -0.023 0.000 0.789 191 A HN 0.673 nan 8.150 nan 0.000 0.465 192 E N 0.348 120.529 120.200 -0.032 0.000 2.024 192 E HA -0.135 4.216 4.350 0.001 0.000 0.190 192 E C 2.114 178.703 176.600 -0.018 0.000 0.974 192 E CA 1.901 58.287 56.400 -0.022 0.000 0.810 192 E CB -0.423 29.260 29.700 -0.028 0.000 0.775 192 E HN 0.597 nan 8.360 nan 0.000 0.453 193 T N 0.107 114.631 114.554 -0.049 0.000 2.929 193 T HA -0.114 4.236 4.350 0.001 0.000 0.271 193 T C 2.144 176.850 174.700 0.010 0.000 1.085 193 T CA 1.683 63.757 62.100 -0.042 0.000 1.125 193 T CB -0.938 67.829 68.868 -0.170 0.000 0.874 193 T HN 0.143 nan 8.240 nan 0.000 0.494 194 V N 0.920 120.832 119.914 -0.004 0.000 2.261 194 V HA 0.065 4.186 4.120 0.001 0.000 0.246 194 V C 2.725 178.848 176.094 0.050 0.000 1.047 194 V CA 1.765 64.082 62.300 0.027 0.000 1.015 194 V CB -1.776 30.049 31.823 0.004 0.000 0.642 194 V HN 0.454 nan 8.190 nan 0.000 0.446 195 G N 0.045 108.866 108.800 0.036 0.000 2.446 195 G HA2 -0.312 3.648 3.960 0.001 0.000 0.217 195 G HA3 -0.312 3.648 3.960 0.001 0.000 0.217 195 G C 1.750 176.693 174.900 0.071 0.000 1.168 195 G CA 1.124 46.252 45.100 0.046 0.000 0.771 195 G HN 0.600 nan 8.290 nan 0.000 0.551 196 R N -0.008 120.534 120.500 0.071 0.000 2.112 196 R HA -0.118 4.223 4.340 0.001 0.000 0.242 196 R C 2.581 178.974 176.300 0.156 0.000 1.137 196 R CA 2.076 58.235 56.100 0.098 0.000 0.944 196 R CB -0.552 29.794 30.300 0.077 0.000 0.857 196 R HN 0.265 nan 8.270 nan 0.000 0.435 197 V N 1.242 121.252 119.914 0.160 0.000 2.427 197 V HA -0.213 3.908 4.120 0.001 0.000 0.248 197 V C 2.248 178.491 176.094 0.247 0.000 1.051 197 V CA 2.023 64.453 62.300 0.216 0.000 1.048 197 V CB -0.441 31.502 31.823 0.199 0.000 0.666 197 V HN 0.377 nan 8.190 nan 0.000 0.456 198 K N 0.005 120.500 120.400 0.159 0.000 2.009 198 K HA -0.174 4.147 4.320 0.001 0.000 0.210 198 K C 2.403 179.074 176.600 0.119 0.000 1.049 198 K CA 1.609 57.969 56.287 0.121 0.000 0.929 198 K CB -0.308 32.237 32.500 0.076 0.000 0.714 198 K HN 0.315 nan 8.250 nan 0.000 0.440 199 R N -0.117 120.455 120.500 0.120 0.000 2.103 199 R HA -0.170 4.171 4.340 0.001 0.000 0.242 199 R C 2.274 178.648 176.300 0.123 0.000 1.142 199 R CA 1.729 57.892 56.100 0.104 0.000 0.960 199 R CB -0.439 29.922 30.300 0.101 0.000 0.858 199 R HN 0.241 nan 8.270 nan 0.000 0.439 200 F N 1.364 121.350 119.950 0.061 0.000 2.216 200 F HA -0.153 4.375 4.527 0.001 0.000 0.300 200 F C 1.840 177.676 175.800 0.061 0.000 1.085 200 F CA 1.244 59.284 58.000 0.067 0.000 1.326 200 F CB -0.095 38.954 39.000 0.081 0.000 1.027 200 F HN -0.092 nan 8.300 nan 0.000 0.497 201 I N 0.853 121.386 120.570 -0.062 0.000 2.163 201 I HA -0.312 3.859 4.170 0.001 0.000 0.240 201 I C 2.588 178.583 176.117 -0.203 0.000 1.081 201 I CA 1.351 62.554 61.300 -0.162 0.000 1.353 201 I CB -0.767 37.251 38.000 0.030 0.000 1.054 201 I HN 0.262 nan 8.210 nan 0.000 0.407 202 Q N 1.162 120.902 119.800 -0.101 0.000 2.096 202 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 202 Q C 1.770 177.731 176.000 -0.064 0.000 0.982 202 Q CA 1.601 57.358 55.803 -0.076 0.000 0.850 202 Q CB -0.797 27.935 28.738 -0.009 0.000 0.901 202 Q HN 0.594 nan 8.270 nan 0.000 0.422 203 E N 1.371 121.525 120.200 -0.077 0.000 2.097 203 E HA -0.166 4.185 4.350 0.001 0.000 0.196 203 E C 2.026 178.544 176.600 -0.138 0.000 1.000 203 E CA 1.328 57.698 56.400 -0.049 0.000 0.804 203 E CB -0.164 29.488 29.700 -0.081 0.000 0.740 203 E HN 0.510 nan 8.360 nan 0.000 0.454 204 A N 0.468 123.045 122.820 -0.406 0.000 2.014 204 A HA -0.167 4.153 4.320 0.001 0.000 0.218 204 A C 2.154 179.621 177.584 -0.194 0.000 1.163 204 A CA 1.690 53.494 52.037 -0.388 0.000 0.652 204 A CB -1.229 17.345 19.000 -0.711 0.000 0.808 204 A HN 0.602 nan 8.150 nan 0.000 0.449 205 H N -1.523 117.425 119.070 -0.203 0.000 2.545 205 H HA 0.055 4.612 4.556 0.001 0.000 0.282 205 H C 1.190 176.370 175.328 -0.248 0.000 1.020 205 H CA 0.998 56.922 56.048 -0.206 0.000 1.243 205 H CB -0.560 29.058 29.762 -0.241 0.000 1.377 205 H HN 0.682 nan 8.280 nan 0.000 0.581 206 H N 0.000 119.026 119.070 -0.073 0.000 2.539 206 H HA 0.000 4.557 4.556 0.001 0.000 0.296 206 H CA 0.000 56.020 56.048 -0.046 0.000 1.023 206 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 206 H HN 0.000 nan 8.280 nan 0.000 0.496