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 2xdh_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKTTIIAGSA EAPQGSDIQV PVKIENADKV GSINLILSYP NVLEVEDVLQ DATA SEQUENCE GSLTQNSLFD YQVEGNQIKV GIADSNGISG DGSLFYVKFR VTXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXTLR NSHALTLQGI EIYDIDGNSV KVATINGTFR DATA SEQUENCE IVSQEEAHHH HHH 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.584 177.584 0.000 0.000 1.274 4 A CA 0.000 52.038 52.037 0.001 0.000 0.836 4 A CB 0.000 19.002 19.000 0.003 0.000 0.831 5 K N 1.002 121.402 120.400 -0.001 0.000 2.227 5 K HA 0.618 4.938 4.320 -0.000 0.000 0.280 5 K C 0.050 176.648 176.600 -0.002 0.000 1.041 5 K CA 0.143 56.428 56.287 -0.002 0.000 0.905 5 K CB 0.570 33.068 32.500 -0.003 0.000 1.068 5 K HN 0.355 nan 8.250 nan 0.000 0.470 6 T N 3.876 118.429 114.554 -0.003 0.000 2.853 6 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 6 T C -0.443 174.255 174.700 -0.004 0.000 0.978 6 T CA 0.112 62.211 62.100 -0.002 0.000 1.152 6 T CB 0.340 69.207 68.868 -0.002 0.000 0.914 6 T HN 0.604 nan 8.240 nan 0.000 0.539 7 T N 3.870 118.423 114.554 -0.003 0.000 2.886 7 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 7 T C -0.206 174.491 174.700 -0.005 0.000 1.012 7 T CA -0.582 61.516 62.100 -0.004 0.000 0.982 7 T CB 1.070 69.935 68.868 -0.006 0.000 1.018 7 T HN 0.417 nan 8.240 nan 0.000 0.451 8 I N 3.313 123.882 120.570 -0.003 0.000 2.404 8 I HA 0.533 4.702 4.170 -0.000 0.000 0.293 8 I C -0.612 175.496 176.117 -0.014 0.000 0.992 8 I CA -0.837 60.460 61.300 -0.006 0.000 1.149 8 I CB 1.408 39.417 38.000 0.014 0.000 1.315 8 I HN 0.438 nan 8.210 nan 0.000 0.446 9 I N 5.462 126.009 120.570 -0.038 0.000 2.478 9 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 9 I C 0.044 176.123 176.117 -0.064 0.000 1.042 9 I CA -0.641 60.637 61.300 -0.037 0.000 1.067 9 I CB 1.982 39.962 38.000 -0.035 0.000 1.233 9 I HN 0.574 nan 8.210 nan 0.000 0.431 10 A N 4.704 127.505 122.820 -0.032 0.000 2.366 10 A HA 0.684 5.004 4.320 -0.000 0.000 0.272 10 A C 0.580 178.159 177.584 -0.009 0.000 1.135 10 A CA -0.182 51.835 52.037 -0.033 0.000 0.804 10 A CB 0.472 19.489 19.000 0.028 0.000 1.064 10 A HN 0.843 nan 8.150 nan 0.000 0.499 11 G N 1.066 109.855 108.800 -0.018 0.000 2.606 11 G HA2 0.460 4.420 3.960 -0.000 0.000 0.252 11 G HA3 0.460 4.420 3.960 -0.000 0.000 0.252 11 G C 0.062 175.013 174.900 0.085 0.000 1.206 11 G CA -0.054 45.064 45.100 0.029 0.000 0.861 11 G HN 0.778 nan 8.290 nan 0.000 0.561 12 S N -1.123 114.640 115.700 0.106 0.000 2.621 12 S HA 0.854 5.324 4.470 -0.000 0.000 0.302 12 S C 0.049 174.743 174.600 0.157 0.000 1.093 12 S CA 0.058 58.333 58.200 0.125 0.000 1.017 12 S CB 1.854 65.108 63.200 0.090 0.000 1.077 12 S HN 1.364 nan 8.310 nan 0.000 0.517 13 A N 1.541 124.455 122.820 0.157 0.000 2.601 13 A HA 0.782 5.102 4.320 -0.000 0.000 0.291 13 A C -1.779 175.794 177.584 -0.018 0.000 1.075 13 A CA -0.940 51.182 52.037 0.142 0.000 0.671 13 A CB 1.396 20.566 19.000 0.284 0.000 1.277 13 A HN 0.831 nan 8.150 nan 0.000 0.417 14 E N -0.104 120.014 120.200 -0.136 0.000 2.343 14 E HA 0.779 5.129 4.350 -0.000 0.000 0.278 14 E C -0.789 175.753 176.600 -0.096 0.000 0.910 14 E CA -0.636 55.572 56.400 -0.319 0.000 0.757 14 E CB 2.105 31.564 29.700 -0.402 0.000 1.218 14 E HN 2.024 nan 8.360 nan 0.000 0.435 15 A N 2.194 124.980 122.820 -0.056 0.000 2.586 15 A HA 0.689 5.009 4.320 -0.000 0.000 0.291 15 A C -3.072 174.556 177.584 0.072 0.000 1.062 15 A CA -1.239 50.840 52.037 0.070 0.000 0.666 15 A CB 1.495 20.604 19.000 0.181 0.000 1.281 15 A HN 0.483 nan 8.150 nan 0.000 0.421 16 P HA 0.515 nan 4.420 nan 0.000 0.278 16 P C -0.946 176.403 177.300 0.081 0.000 1.266 16 P CA -0.345 62.787 63.100 0.053 0.000 0.807 16 P CB 0.332 32.051 31.700 0.033 0.000 1.094 17 Q N 0.163 120.003 119.800 0.067 0.000 2.349 17 Q HA 0.369 4.709 4.340 -0.000 0.000 0.287 17 Q C 1.460 177.488 176.000 0.047 0.000 1.044 17 Q CA 1.727 57.568 55.803 0.062 0.000 0.918 17 Q CB -0.724 28.041 28.738 0.046 0.000 1.242 17 Q HN 0.848 nan 8.270 nan 0.000 0.405 18 G N 0.693 109.518 108.800 0.042 0.000 2.195 18 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 18 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 18 G C 0.182 175.100 174.900 0.031 0.000 0.984 18 G CA 0.232 45.351 45.100 0.031 0.000 0.633 18 G HN 0.943 nan 8.290 nan 0.000 0.525 19 S N 0.205 115.931 115.700 0.043 0.000 2.654 19 S HA 0.703 5.173 4.470 -0.000 0.000 0.283 19 S C -0.667 173.961 174.600 0.046 0.000 1.180 19 S CA -0.516 57.709 58.200 0.040 0.000 1.021 19 S CB 2.320 65.549 63.200 0.047 0.000 1.018 19 S HN 0.139 nan 8.310 nan 0.000 0.532 20 D N 1.194 121.615 120.400 0.035 0.000 2.193 20 D HA 0.568 5.208 4.640 -0.000 0.000 0.249 20 D C 0.132 176.468 176.300 0.060 0.000 1.034 20 D CA -0.290 53.735 54.000 0.040 0.000 0.902 20 D CB 1.393 42.201 40.800 0.014 0.000 1.182 20 D HN 0.743 nan 8.370 nan 0.000 0.436 21 I N -2.004 118.622 120.570 0.094 0.000 2.892 21 I HA 0.559 4.729 4.170 -0.000 0.000 0.306 21 I C -0.923 175.268 176.117 0.123 0.000 1.078 21 I CA -1.113 60.263 61.300 0.126 0.000 1.032 21 I CB 2.250 40.363 38.000 0.190 0.000 1.229 21 I HN -0.030 nan 8.210 nan 0.000 0.435 22 Q N 3.329 123.205 119.800 0.127 0.000 2.357 22 Q HA 0.595 4.935 4.340 -0.000 0.000 0.266 22 Q C -1.830 174.303 176.000 0.223 0.000 1.021 22 Q CA -0.534 55.349 55.803 0.134 0.000 0.784 22 Q CB 1.961 30.744 28.738 0.075 0.000 1.243 22 Q HN 0.672 nan 8.270 nan 0.000 0.465 23 V N 7.461 127.501 119.914 0.211 0.000 2.357 23 V HA 0.558 4.678 4.120 -0.000 0.000 0.284 23 V C -2.166 173.931 176.094 0.006 0.000 1.018 23 V CA -1.648 60.759 62.300 0.177 0.000 0.841 23 V CB 1.391 33.379 31.823 0.275 0.000 0.991 23 V HN 0.786 nan 8.190 nan 0.000 0.437 24 P HA 0.374 nan 4.420 nan 0.000 0.281 24 P C -0.964 176.038 177.300 -0.497 0.000 1.249 24 P CA -0.375 62.341 63.100 -0.641 0.000 0.810 24 P CB 2.014 33.248 31.700 -0.778 0.000 1.008 25 V N 3.252 122.708 119.914 -0.764 0.000 2.384 25 V HA 0.324 4.444 4.120 -0.000 0.000 0.287 25 V C 0.456 176.252 176.094 -0.498 0.000 1.020 25 V CA -0.367 61.545 62.300 -0.646 0.000 0.850 25 V CB 1.138 32.352 31.823 -1.014 0.000 0.987 25 V HN 0.503 nan 8.190 nan 0.000 0.436 26 K N 4.178 124.411 120.400 -0.278 0.000 2.238 26 K HA 0.722 5.042 4.320 -0.000 0.000 0.239 26 K C -0.930 175.611 176.600 -0.099 0.000 0.987 26 K CA -0.771 55.407 56.287 -0.183 0.000 0.857 26 K CB 2.895 35.316 32.500 -0.132 0.000 1.154 26 K HN 0.554 nan 8.250 nan 0.000 0.439 27 I N 0.823 121.359 120.570 -0.057 0.000 2.603 27 I HA 0.268 4.438 4.170 -0.000 0.000 0.300 27 I C -1.082 175.026 176.117 -0.016 0.000 1.017 27 I CA -0.502 60.785 61.300 -0.022 0.000 1.098 27 I CB 1.523 39.525 38.000 0.003 0.000 1.279 27 I HN 0.504 nan 8.210 nan 0.000 0.437 28 E N 5.921 126.115 120.200 -0.009 0.000 2.248 28 E HA 0.326 4.676 4.350 -0.000 0.000 0.267 28 E C -0.857 175.743 176.600 -0.000 0.000 0.877 28 E CA -0.556 55.840 56.400 -0.005 0.000 0.759 28 E CB 1.568 31.263 29.700 -0.008 0.000 1.182 28 E HN 0.645 nan 8.360 nan 0.000 0.418 29 N N 0.116 118.818 118.700 0.003 0.000 2.740 29 N HA -0.187 4.552 4.740 -0.000 0.000 0.248 29 N C -0.374 175.140 175.510 0.008 0.000 1.062 29 N CA 0.974 54.027 53.050 0.005 0.000 0.704 29 N CB -1.303 37.186 38.487 0.003 0.000 0.968 29 N HN 0.613 nan 8.380 nan 0.000 0.547 30 A N 0.369 123.195 122.820 0.011 0.000 2.462 30 A HA 0.310 4.630 4.320 -0.000 0.000 0.243 30 A C 0.465 178.059 177.584 0.017 0.000 1.076 30 A CA 0.264 52.311 52.037 0.016 0.000 0.773 30 A CB 0.451 19.464 19.000 0.023 0.000 1.010 30 A HN 0.240 nan 8.150 nan 0.000 0.493 31 D N 1.076 121.488 120.400 0.019 0.000 2.375 31 D HA 0.286 4.926 4.640 -0.000 0.000 0.259 31 D C -0.569 175.747 176.300 0.026 0.000 1.235 31 D CA -0.328 53.684 54.000 0.020 0.000 0.924 31 D CB -0.256 40.553 40.800 0.016 0.000 1.143 31 D HN 0.544 nan 8.370 nan 0.000 0.529 32 K N 1.090 121.507 120.400 0.029 0.000 3.148 32 K HA -0.120 4.200 4.320 -0.000 0.000 0.267 32 K C -0.325 176.301 176.600 0.045 0.000 0.996 32 K CA 0.245 56.553 56.287 0.035 0.000 0.737 32 K CB -1.442 31.077 32.500 0.032 0.000 1.308 32 K HN 0.238 nan 8.250 nan 0.000 0.470 33 V N 0.263 120.205 119.914 0.048 0.000 2.572 33 V HA 0.114 4.234 4.120 -0.000 0.000 0.291 33 V C 1.736 177.873 176.094 0.072 0.000 1.039 33 V CA 1.140 63.477 62.300 0.061 0.000 1.055 33 V CB 1.428 33.285 31.823 0.057 0.000 0.969 33 V HN 0.635 nan 8.190 nan 0.000 0.482 34 G N 3.150 112.003 108.800 0.089 0.000 2.743 34 G HA2 0.269 4.229 3.960 -0.000 0.000 0.206 34 G HA3 0.269 4.229 3.960 -0.000 0.000 0.206 34 G C 0.375 175.333 174.900 0.097 0.000 1.115 34 G CA 0.741 45.892 45.100 0.085 0.000 0.782 34 G HN 0.835 nan 8.290 nan 0.000 0.524 35 S N -0.684 115.095 115.700 0.131 0.000 2.541 35 S HA 0.752 5.222 4.470 -0.000 0.000 0.271 35 S C -1.361 173.328 174.600 0.149 0.000 1.133 35 S CA -0.770 57.510 58.200 0.134 0.000 0.876 35 S CB 2.125 65.403 63.200 0.131 0.000 1.105 35 S HN 0.094 nan 8.310 nan 0.000 0.470 36 I N 2.195 122.836 120.570 0.119 0.000 2.534 36 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 36 I C -0.934 175.231 176.117 0.080 0.000 1.077 36 I CA -0.632 60.730 61.300 0.103 0.000 1.051 36 I CB 2.177 40.244 38.000 0.112 0.000 1.234 36 I HN 0.665 nan 8.210 nan 0.000 0.425 37 N N 6.963 125.707 118.700 0.073 0.000 2.284 37 N HA 0.785 5.525 4.740 -0.000 0.000 0.300 37 N C -1.419 174.118 175.510 0.046 0.000 1.047 37 N CA -0.515 52.560 53.050 0.042 0.000 0.821 37 N CB 3.048 41.561 38.487 0.042 0.000 1.337 37 N HN 0.371 nan 8.380 nan 0.000 0.482 38 L N -0.906 120.340 121.223 0.039 0.000 2.600 38 L HA 0.731 5.071 4.340 -0.000 0.000 0.257 38 L C -1.395 175.509 176.870 0.056 0.000 1.048 38 L CA -0.859 54.019 54.840 0.064 0.000 0.869 38 L CB 1.299 43.426 42.059 0.115 0.000 1.482 38 L HN 0.378 nan 8.230 nan 0.000 0.408 39 I N 1.707 122.324 120.570 0.078 0.000 2.436 39 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 39 I C -1.330 174.869 176.117 0.136 0.000 1.010 39 I CA -0.635 60.717 61.300 0.087 0.000 1.098 39 I CB 2.065 40.103 38.000 0.063 0.000 1.266 39 I HN 0.558 nan 8.210 nan 0.000 0.434 40 L N 6.197 127.534 121.223 0.190 0.000 2.280 40 L HA 0.489 4.829 4.340 -0.000 0.000 0.287 40 L C -0.272 176.757 176.870 0.266 0.000 1.023 40 L CA 0.356 55.344 54.840 0.247 0.000 0.819 40 L CB 1.375 43.645 42.059 0.352 0.000 1.212 40 L HN 0.484 nan 8.230 nan 0.000 0.420 41 S N 4.356 120.171 115.700 0.191 0.000 2.554 41 S HA 0.655 5.125 4.470 -0.000 0.000 0.278 41 S C -1.027 173.684 174.600 0.185 0.000 1.242 41 S CA -0.242 58.032 58.200 0.122 0.000 1.051 41 S CB 0.819 64.034 63.200 0.026 0.000 0.986 41 S HN 0.569 nan 8.310 nan 0.000 0.502 42 Y N 0.237 120.564 120.300 0.046 0.000 2.576 42 Y HA 0.761 5.311 4.550 -0.000 0.000 0.346 42 Y C -3.110 172.736 175.900 -0.090 0.000 1.018 42 Y CA -3.192 54.879 58.100 -0.048 0.000 1.050 42 Y CB 0.317 38.729 38.460 -0.080 0.000 1.280 42 Y HN 0.346 nan 8.280 nan 0.000 0.474 43 P HA 0.100 nan 4.420 nan 0.000 0.274 43 P C -0.180 177.038 177.300 -0.136 0.000 1.237 43 P CA -0.124 62.906 63.100 -0.117 0.000 0.793 43 P CB 1.090 32.674 31.700 -0.193 0.000 0.977 44 N N 0.326 118.949 118.700 -0.129 0.000 2.364 44 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 44 N C 1.460 176.916 175.510 -0.090 0.000 1.022 44 N CA 1.213 54.214 53.050 -0.082 0.000 0.883 44 N CB -0.712 37.745 38.487 -0.049 0.000 0.965 44 N HN 0.321 nan 8.380 nan 0.000 0.438 45 V N -1.820 117.976 119.914 -0.198 0.000 3.305 45 V HA 0.107 4.227 4.120 -0.000 0.000 0.269 45 V C 0.927 176.899 176.094 -0.202 0.000 1.157 45 V CA 0.601 62.795 62.300 -0.176 0.000 1.157 45 V CB -0.594 31.103 31.823 -0.211 0.000 0.772 45 V HN 0.007 nan 8.190 nan 0.000 0.498 46 L N 1.087 122.164 121.223 -0.244 0.000 2.334 46 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 46 L C -0.250 176.618 176.870 -0.003 0.000 1.013 46 L CA -0.353 54.308 54.840 -0.299 0.000 0.816 46 L CB 1.981 43.554 42.059 -0.809 0.000 1.278 46 L HN 0.300 nan 8.230 nan 0.000 0.431 47 E N 1.525 121.755 120.200 0.049 0.000 2.256 47 E HA 0.392 4.742 4.350 -0.000 0.000 0.268 47 E C -1.644 175.026 176.600 0.117 0.000 0.877 47 E CA -0.703 55.765 56.400 0.113 0.000 0.757 47 E CB 2.407 32.150 29.700 0.072 0.000 1.183 47 E HN 0.286 nan 8.360 nan 0.000 0.418 48 V N 5.069 124.982 119.914 -0.002 0.000 2.470 48 V HA 0.052 4.171 4.120 -0.000 0.000 0.276 48 V C 0.796 176.828 176.094 -0.104 0.000 1.040 48 V CA 0.143 62.338 62.300 -0.176 0.000 1.008 48 V CB 1.134 32.791 31.823 -0.277 0.000 0.990 48 V HN 0.798 nan 8.190 nan 0.000 0.477 49 E N 2.320 122.434 120.200 -0.144 0.000 2.290 49 E HA 0.184 4.534 4.350 -0.000 0.000 0.197 49 E C 0.005 176.552 176.600 -0.088 0.000 0.948 49 E CA 0.339 56.691 56.400 -0.080 0.000 0.895 49 E CB 0.719 30.383 29.700 -0.061 0.000 0.865 49 E HN 0.767 nan 8.360 nan 0.000 0.486 50 D N -0.990 119.310 120.400 -0.166 0.000 2.648 50 D HA 0.255 4.895 4.640 -0.000 0.000 0.244 50 D C -1.672 174.453 176.300 -0.291 0.000 1.244 50 D CA -0.511 53.397 54.000 -0.154 0.000 0.772 50 D CB 2.287 43.030 40.800 -0.094 0.000 1.379 50 D HN -0.283 nan 8.370 nan 0.000 0.428 51 V N 2.395 122.058 119.914 -0.419 0.000 2.482 51 V HA 0.532 4.652 4.120 -0.000 0.000 0.295 51 V C -0.327 175.601 176.094 -0.277 0.000 1.026 51 V CA -0.575 61.414 62.300 -0.517 0.000 0.856 51 V CB 1.417 32.513 31.823 -1.211 0.000 1.001 51 V HN 0.420 nan 8.190 nan 0.000 0.424 52 L N 3.589 124.767 121.223 -0.075 0.000 2.342 52 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 52 L C 0.143 176.898 176.870 -0.192 0.000 1.008 52 L CA -0.773 54.013 54.840 -0.091 0.000 0.818 52 L CB 2.251 44.277 42.059 -0.054 0.000 1.296 52 L HN 0.583 nan 8.230 nan 0.000 0.427 53 Q N 0.339 119.842 119.800 -0.495 0.000 2.428 53 Q HA 0.238 4.578 4.340 -0.000 0.000 0.276 53 Q C 0.325 176.253 176.000 -0.119 0.000 1.059 53 Q CA 0.506 55.949 55.803 -0.599 0.000 0.923 53 Q CB 0.836 29.244 28.738 -0.550 0.000 1.283 53 Q HN 0.793 nan 8.270 nan 0.000 0.447 54 G N -0.417 108.365 108.800 -0.029 0.000 2.671 54 G HA2 0.209 4.169 3.960 -0.000 0.000 0.275 54 G HA3 0.209 4.169 3.960 -0.000 0.000 0.275 54 G C 0.604 175.551 174.900 0.078 0.000 1.368 54 G CA -0.065 45.110 45.100 0.125 0.000 1.044 54 G HN 0.679 nan 8.290 nan 0.000 0.543 55 S N -1.158 114.605 115.700 0.107 0.000 2.447 55 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 55 S C 1.901 176.524 174.600 0.037 0.000 1.006 55 S CA 0.820 59.060 58.200 0.068 0.000 0.957 55 S CB -0.212 63.034 63.200 0.076 0.000 0.773 55 S HN 0.320 nan 8.310 nan 0.000 0.507 56 L N 1.275 122.518 121.223 0.034 0.000 2.590 56 L HA 0.208 4.548 4.340 -0.000 0.000 0.227 56 L C 1.627 178.520 176.870 0.038 0.000 1.099 56 L CA 0.894 55.754 54.840 0.034 0.000 0.872 56 L CB 0.044 42.126 42.059 0.038 0.000 1.088 56 L HN 0.519 nan 8.230 nan 0.000 0.479 57 T N -5.668 108.902 114.554 0.026 0.000 3.200 57 T HA 0.104 4.454 4.350 -0.000 0.000 0.284 57 T C 1.315 175.999 174.700 -0.027 0.000 1.009 57 T CA -0.427 61.689 62.100 0.027 0.000 0.907 57 T CB 0.345 69.250 68.868 0.061 0.000 1.120 57 T HN -0.048 nan 8.240 nan 0.000 0.534 58 Q N 2.245 122.029 119.800 -0.026 0.000 2.234 58 Q HA -0.031 4.309 4.340 -0.000 0.000 0.206 58 Q C 0.789 176.781 176.000 -0.014 0.000 0.980 58 Q CA 1.441 57.221 55.803 -0.039 0.000 0.869 58 Q CB -0.275 28.451 28.738 -0.021 0.000 0.912 58 Q HN 0.708 nan 8.270 nan 0.000 0.436 59 N N -0.974 117.732 118.700 0.011 0.000 2.170 59 N HA 0.081 4.821 4.740 -0.000 0.000 0.222 59 N C -0.602 174.936 175.510 0.047 0.000 1.218 59 N CA -0.152 52.913 53.050 0.026 0.000 0.889 59 N CB 0.956 39.456 38.487 0.021 0.000 1.083 59 N HN -0.104 nan 8.380 nan 0.000 0.520 60 S N 0.780 116.519 115.700 0.065 0.000 2.600 60 S HA 0.186 4.656 4.470 -0.000 0.000 0.265 60 S C -0.182 174.495 174.600 0.129 0.000 1.325 60 S CA -0.563 57.697 58.200 0.100 0.000 1.002 60 S CB 0.888 64.171 63.200 0.138 0.000 0.921 60 S HN 0.138 nan 8.310 nan 0.000 0.554 61 L N 2.544 123.841 121.223 0.124 0.000 2.361 61 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 61 L C -0.990 175.997 176.870 0.195 0.000 1.113 61 L CA 0.252 55.168 54.840 0.127 0.000 0.849 61 L CB -0.479 41.624 42.059 0.073 0.000 1.155 61 L HN 0.535 nan 8.230 nan 0.000 0.452 62 F N 4.936 124.906 119.950 0.033 0.000 2.518 62 F HA 0.543 5.070 4.527 -0.000 0.000 0.323 62 F C -0.753 175.071 175.800 0.041 0.000 1.129 62 F CA -0.480 57.546 58.000 0.043 0.000 0.920 62 F CB 1.193 40.231 39.000 0.064 0.000 1.160 62 F HN 0.504 nan 8.300 nan 0.000 0.440 63 D N 4.939 125.021 120.400 -0.531 0.000 2.671 63 D HA 0.359 4.998 4.640 -0.000 0.000 0.232 63 D C -1.560 174.418 176.300 -0.537 0.000 1.114 63 D CA 0.002 53.753 54.000 -0.415 0.000 0.858 63 D CB 2.712 43.366 40.800 -0.243 0.000 1.544 63 D HN 0.554 nan 8.370 nan 0.000 0.471 64 Y N -0.721 119.312 120.300 -0.445 0.000 2.571 64 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 64 Y C -1.451 174.331 175.900 -0.197 0.000 1.076 64 Y CA -1.077 56.797 58.100 -0.377 0.000 1.029 64 Y CB 1.618 39.834 38.460 -0.408 0.000 1.308 64 Y HN 0.118 nan 8.280 nan 0.000 0.461 65 Q N 1.819 121.589 119.800 -0.050 0.000 2.271 65 Q HA 0.619 4.959 4.340 -0.000 0.000 0.268 65 Q C -2.458 173.582 176.000 0.066 0.000 1.021 65 Q CA -0.699 55.066 55.803 -0.063 0.000 0.802 65 Q CB 2.334 31.018 28.738 -0.090 0.000 1.282 65 Q HN 0.784 nan 8.270 nan 0.000 0.431 66 V N 5.153 125.129 119.914 0.103 0.000 2.364 66 V HA 0.477 4.597 4.120 -0.000 0.000 0.272 66 V C -0.558 175.601 176.094 0.108 0.000 1.036 66 V CA -0.314 62.074 62.300 0.147 0.000 0.880 66 V CB 0.971 32.896 31.823 0.170 0.000 0.991 66 V HN 0.842 nan 8.190 nan 0.000 0.460 67 E N 4.261 124.526 120.200 0.109 0.000 2.265 67 E HA 0.656 5.006 4.350 -0.000 0.000 0.262 67 E C 0.396 177.032 176.600 0.059 0.000 0.889 67 E CA -0.228 56.212 56.400 0.068 0.000 0.789 67 E CB 1.799 31.519 29.700 0.034 0.000 1.221 67 E HN 0.836 nan 8.360 nan 0.000 0.414 68 G N 4.389 113.218 108.800 0.050 0.000 2.583 68 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.292 68 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.292 68 G C 0.187 175.060 174.900 -0.044 0.000 1.203 68 G CA 0.330 45.432 45.100 0.004 0.000 0.987 68 G HN 0.582 nan 8.290 nan 0.000 0.554 69 N N 2.535 121.106 118.700 -0.215 0.000 2.378 69 N HA 0.256 4.996 4.740 -0.000 0.000 0.243 69 N C 0.329 175.508 175.510 -0.552 0.000 1.137 69 N CA 1.007 53.650 53.050 -0.679 0.000 0.862 69 N CB 0.293 38.435 38.487 -0.575 0.000 1.116 69 N HN 0.838 nan 8.380 nan 0.000 0.499 70 Q N -0.814 118.945 119.800 -0.068 0.000 2.345 70 Q HA 0.512 4.852 4.340 -0.000 0.000 0.275 70 Q C -1.198 174.959 176.000 0.262 0.000 1.063 70 Q CA -0.735 55.148 55.803 0.133 0.000 0.819 70 Q CB 1.679 30.449 28.738 0.052 0.000 1.356 70 Q HN 0.003 nan 8.270 nan 0.000 0.418 71 I N 2.049 122.786 120.570 0.278 0.000 2.330 71 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 71 I C -0.444 175.719 176.117 0.076 0.000 1.001 71 I CA -0.717 60.688 61.300 0.174 0.000 1.193 71 I CB 1.380 39.464 38.000 0.140 0.000 1.345 71 I HN 0.405 nan 8.210 nan 0.000 0.461 72 K N 5.650 126.069 120.400 0.032 0.000 2.258 72 K HA 0.601 4.921 4.320 -0.000 0.000 0.284 72 K C -0.905 175.630 176.600 -0.108 0.000 1.051 72 K CA -0.531 55.743 56.287 -0.022 0.000 0.923 72 K CB 2.007 34.495 32.500 -0.020 0.000 1.046 72 K HN 0.305 nan 8.250 nan 0.000 0.474 73 V N 1.663 121.474 119.914 -0.171 0.000 2.656 73 V HA 0.544 4.664 4.120 -0.000 0.000 0.307 73 V C 0.101 176.052 176.094 -0.238 0.000 1.051 73 V CA -0.888 61.207 62.300 -0.342 0.000 0.893 73 V CB 2.021 33.474 31.823 -0.617 0.000 0.999 73 V HN 0.939 nan 8.190 nan 0.000 0.426 74 G N 4.218 112.838 108.800 -0.300 0.000 2.590 74 G HA2 0.796 4.756 3.960 -0.000 0.000 0.310 74 G HA3 0.796 4.756 3.960 -0.000 0.000 0.310 74 G C -1.297 173.508 174.900 -0.158 0.000 1.347 74 G CA -0.440 44.561 45.100 -0.166 0.000 0.963 74 G HN 0.577 nan 8.290 nan 0.000 0.494 75 I N 1.314 121.878 120.570 -0.010 0.000 2.533 75 I HA 0.645 4.815 4.170 -0.000 0.000 0.290 75 I C 0.031 176.201 176.117 0.089 0.000 1.056 75 I CA -0.840 60.517 61.300 0.094 0.000 1.057 75 I CB 2.411 40.526 38.000 0.193 0.000 1.240 75 I HN 0.607 nan 8.210 nan 0.000 0.423 76 A N 4.164 127.039 122.820 0.091 0.000 2.393 76 A HA 0.769 5.088 4.320 -0.000 0.000 0.306 76 A C -1.472 176.160 177.584 0.079 0.000 1.050 76 A CA -0.382 51.700 52.037 0.074 0.000 0.724 76 A CB 1.580 20.608 19.000 0.047 0.000 1.248 76 A HN 0.647 nan 8.150 nan 0.000 0.424 77 D N 1.464 121.906 120.400 0.070 0.000 2.365 77 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 77 D C 1.018 177.349 176.300 0.050 0.000 1.368 77 D CA 0.415 54.453 54.000 0.064 0.000 1.001 77 D CB 1.487 42.331 40.800 0.073 0.000 1.364 77 D HN 0.450 nan 8.370 nan 0.000 0.577 78 S N 2.807 118.531 115.700 0.040 0.000 2.442 78 S HA -0.142 4.327 4.470 -0.000 0.000 0.236 78 S C 1.237 175.856 174.600 0.031 0.000 1.007 78 S CA 0.697 58.916 58.200 0.032 0.000 0.965 78 S CB -0.093 63.122 63.200 0.025 0.000 0.773 78 S HN 0.483 nan 8.310 nan 0.000 0.504 79 N N 2.062 120.782 118.700 0.033 0.000 2.396 79 N HA 0.134 4.874 4.740 -0.000 0.000 0.180 79 N C 1.070 176.600 175.510 0.033 0.000 1.028 79 N CA 0.907 53.975 53.050 0.030 0.000 0.893 79 N CB -0.496 38.009 38.487 0.030 0.000 0.967 79 N HN 0.715 nan 8.380 nan 0.000 0.440 80 G N 1.233 110.057 108.800 0.040 0.000 2.777 80 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.686 80 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.686 80 G C -0.855 174.071 174.900 0.043 0.000 1.177 80 G CA -0.720 44.405 45.100 0.042 0.000 0.775 80 G HN 0.159 nan 8.290 nan 0.000 0.613 81 I N 1.701 122.300 120.570 0.047 0.000 2.378 81 I HA 0.576 4.746 4.170 -0.000 0.000 0.291 81 I C 0.457 176.596 176.117 0.037 0.000 0.992 81 I CA -0.504 60.823 61.300 0.045 0.000 1.154 81 I CB 1.951 39.985 38.000 0.057 0.000 1.315 81 I HN 0.544 nan 8.210 nan 0.000 0.448 82 S N 2.976 118.695 115.700 0.030 0.000 2.632 82 S HA 0.907 5.377 4.470 -0.000 0.000 0.289 82 S C 0.140 174.752 174.600 0.020 0.000 1.115 82 S CA -0.023 58.191 58.200 0.024 0.000 0.889 82 S CB 2.049 65.262 63.200 0.022 0.000 1.116 82 S HN 1.121 nan 8.310 nan 0.000 0.486 83 G N 1.823 110.632 108.800 0.016 0.000 2.542 83 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.235 83 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.235 83 G C -1.856 173.050 174.900 0.011 0.000 1.286 83 G CA -0.221 44.887 45.100 0.013 0.000 0.904 83 G HN 0.673 nan 8.290 nan 0.000 0.577 84 D N 0.849 121.255 120.400 0.009 0.000 2.342 84 D HA 0.737 5.377 4.640 -0.000 0.000 0.243 84 D C 0.634 176.938 176.300 0.005 0.000 1.019 84 D CA 1.007 55.010 54.000 0.004 0.000 0.864 84 D CB 1.294 42.097 40.800 0.004 0.000 1.315 84 D HN 1.636 nan 8.370 nan 0.000 0.468 85 G N -0.412 108.385 108.800 -0.005 0.000 2.320 85 G HA2 0.386 4.346 3.960 -0.000 0.000 0.297 85 G HA3 0.386 4.346 3.960 -0.000 0.000 0.297 85 G C -1.207 173.667 174.900 -0.042 0.000 1.344 85 G CA -0.756 44.341 45.100 -0.006 0.000 0.851 85 G HN 0.470 nan 8.290 nan 0.000 0.567 86 S N -0.515 115.151 115.700 -0.057 0.000 2.537 86 S HA 0.567 5.037 4.470 -0.000 0.000 0.275 86 S C 1.181 175.726 174.600 -0.091 0.000 1.272 86 S CA -0.676 57.424 58.200 -0.167 0.000 1.050 86 S CB 1.604 64.615 63.200 -0.315 0.000 0.961 86 S HN 0.623 nan 8.310 nan 0.000 0.496 87 L N 0.878 122.030 121.223 -0.118 0.000 2.202 87 L HA 0.333 4.672 4.340 -0.000 0.000 0.205 87 L C 0.157 177.167 176.870 0.232 0.000 1.083 87 L CA 0.526 55.414 54.840 0.082 0.000 0.790 87 L CB -0.208 41.952 42.059 0.168 0.000 0.942 87 L HN 0.862 nan 8.230 nan 0.000 0.452 88 F N -4.001 115.908 119.950 -0.068 0.000 2.807 88 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 88 F C -1.528 174.161 175.800 -0.184 0.000 1.162 88 F CA -1.722 56.246 58.000 -0.053 0.000 0.910 88 F CB 0.863 39.959 39.000 0.159 0.000 1.314 88 F HN -0.333 nan 8.300 nan 0.000 0.454 89 Y N 0.941 121.291 120.300 0.083 0.000 2.409 89 Y HA 0.700 5.250 4.550 -0.000 0.000 0.343 89 Y C -0.692 175.205 175.900 -0.004 0.000 0.973 89 Y CA -1.200 56.878 58.100 -0.036 0.000 1.064 89 Y CB 2.425 40.846 38.460 -0.064 0.000 1.207 89 Y HN 0.576 nan 8.280 nan 0.000 0.452 90 V N 3.809 123.735 119.914 0.020 0.000 2.417 90 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 90 V C -0.371 175.489 176.094 -0.391 0.000 1.024 90 V CA -1.326 60.802 62.300 -0.286 0.000 0.861 90 V CB 1.495 32.970 31.823 -0.579 0.000 0.985 90 V HN 0.589 nan 8.190 nan 0.000 0.436 91 K N 4.239 124.413 120.400 -0.377 0.000 2.262 91 K HA 0.511 4.830 4.320 -0.000 0.000 0.282 91 K C -1.412 174.957 176.600 -0.384 0.000 1.066 91 K CA -0.274 55.856 56.287 -0.262 0.000 0.901 91 K CB 0.443 32.853 32.500 -0.151 0.000 1.089 91 K HN 0.450 nan 8.250 nan 0.000 0.476 92 F N 2.275 122.161 119.950 -0.105 0.000 2.523 92 F HA 0.465 4.992 4.527 -0.000 0.000 0.329 92 F C 0.338 176.067 175.800 -0.119 0.000 1.061 92 F CA -0.867 57.036 58.000 -0.162 0.000 0.967 92 F CB 1.593 40.449 39.000 -0.239 0.000 1.218 92 F HN 0.416 nan 8.300 nan 0.000 0.480 93 R N 0.908 121.477 120.500 0.115 0.000 2.494 93 R HA 0.699 5.039 4.340 -0.000 0.000 0.305 93 R C -1.996 174.306 176.300 0.003 0.000 0.959 93 R CA -0.566 55.562 56.100 0.046 0.000 0.864 93 R CB 1.429 31.746 30.300 0.029 0.000 1.159 93 R HN 0.498 nan 8.270 nan 0.000 0.446 94 V N 5.169 125.086 119.914 0.004 0.000 2.387 94 V HA 0.154 4.274 4.120 -0.000 0.000 0.260 94 V C 0.809 176.913 176.094 0.017 0.000 1.054 94 V CA -0.237 62.060 62.300 -0.005 0.000 0.967 94 V CB 0.409 32.297 31.823 0.109 0.000 1.036 94 V HN 1.013 nan 8.190 nan 0.000 0.481 122 L N 0.115 121.328 121.223 -0.016 0.000 6.998 122 L HA -0.139 4.201 4.340 -0.000 0.000 0.153 122 L C -0.127 176.727 176.870 -0.028 0.000 1.261 122 L CA 0.620 55.447 54.840 -0.021 0.000 1.569 122 L CB -1.248 40.800 42.059 -0.018 0.000 2.621 122 L HN 0.643 nan 8.230 nan 0.000 1.065 123 R N -1.833 118.648 120.500 -0.033 0.000 4.606 123 R HA 0.260 4.600 4.340 -0.000 0.000 0.221 123 R C -1.275 174.987 176.300 -0.063 0.000 0.892 123 R CA -0.201 55.874 56.100 -0.042 0.000 0.904 123 R CB -0.437 29.834 30.300 -0.049 0.000 1.394 123 R HN 0.950 nan 8.270 nan 0.000 0.528 124 N N -0.576 118.072 118.700 -0.086 0.000 2.242 124 N HA 0.497 5.237 4.740 -0.000 0.000 0.292 124 N C -1.280 174.085 175.510 -0.241 0.000 1.125 124 N CA -0.481 52.479 53.050 -0.150 0.000 0.783 124 N CB 1.843 40.232 38.487 -0.163 0.000 1.558 124 N HN 0.543 nan 8.380 nan 0.000 0.472 125 S N 0.517 116.063 115.700 -0.256 0.000 2.713 125 S HA 0.514 4.984 4.470 -0.000 0.000 0.283 125 S C -0.851 173.514 174.600 -0.392 0.000 1.161 125 S CA -0.632 57.428 58.200 -0.232 0.000 0.999 125 S CB 1.265 64.399 63.200 -0.111 0.000 1.039 125 S HN 0.497 nan 8.310 nan 0.000 0.548 126 H N -0.570 118.530 119.070 0.051 0.000 2.821 126 H HA 0.639 5.195 4.556 -0.000 0.000 0.373 126 H C -0.439 174.938 175.328 0.081 0.000 1.165 126 H CA -0.678 55.419 56.048 0.082 0.000 1.154 126 H CB 1.972 31.822 29.762 0.147 0.000 1.765 126 H HN 0.921 nan 8.280 nan 0.000 0.549 127 A N 2.583 125.506 122.820 0.172 0.000 2.309 127 A HA 0.488 4.808 4.320 -0.000 0.000 0.298 127 A C -0.264 177.390 177.584 0.117 0.000 1.165 127 A CA -0.606 51.499 52.037 0.113 0.000 0.821 127 A CB 0.221 19.264 19.000 0.072 0.000 1.102 127 A HN 0.556 nan 8.150 nan 0.000 0.500 128 L N 3.125 124.415 121.223 0.111 0.000 2.283 128 L HA 0.350 4.690 4.340 -0.000 0.000 0.281 128 L C 0.516 177.451 176.870 0.109 0.000 1.033 128 L CA -0.340 54.572 54.840 0.120 0.000 0.848 128 L CB 1.230 43.366 42.059 0.127 0.000 1.226 128 L HN 0.855 nan 8.230 nan 0.000 0.429 129 T N 1.194 115.812 114.554 0.106 0.000 2.837 129 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 129 T C -0.290 174.468 174.700 0.097 0.000 0.984 129 T CA -0.690 61.460 62.100 0.083 0.000 1.049 129 T CB 1.342 70.246 68.868 0.061 0.000 0.947 129 T HN 0.263 nan 8.240 nan 0.000 0.472 130 L N 4.261 125.532 121.223 0.080 0.000 2.282 130 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 130 L C 0.361 177.269 176.870 0.063 0.000 1.033 130 L CA -0.626 54.265 54.840 0.085 0.000 0.807 130 L CB 1.125 43.228 42.059 0.073 0.000 1.209 130 L HN 0.815 nan 8.230 nan 0.000 0.423 131 Q N 2.093 121.932 119.800 0.065 0.000 2.814 131 Q HA 0.374 4.714 4.340 -0.000 0.000 0.322 131 Q C 0.303 176.329 176.000 0.043 0.000 0.888 131 Q CA -0.262 55.568 55.803 0.045 0.000 0.768 131 Q CB 1.472 30.232 28.738 0.036 0.000 1.443 131 Q HN 0.632 nan 8.270 nan 0.000 0.497 132 G N 0.731 109.549 108.800 0.030 0.000 2.283 132 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 132 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 132 G C -0.135 174.782 174.900 0.027 0.000 1.029 132 G CA 0.620 45.736 45.100 0.027 0.000 0.840 132 G HN 0.476 nan 8.290 nan 0.000 0.505 133 I N 0.287 120.870 120.570 0.022 0.000 2.556 133 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 133 I C 0.543 176.656 176.117 -0.007 0.000 1.114 133 I CA 0.412 61.722 61.300 0.016 0.000 1.418 133 I CB 0.691 38.697 38.000 0.012 0.000 1.394 133 I HN 0.206 nan 8.210 nan 0.000 0.552 134 E N 7.485 127.685 120.200 0.000 0.000 2.244 134 E HA 0.566 4.916 4.350 -0.000 0.000 0.260 134 E C -0.946 175.616 176.600 -0.062 0.000 0.884 134 E CA -0.523 55.860 56.400 -0.029 0.000 0.777 134 E CB 2.804 32.559 29.700 0.091 0.000 1.197 134 E HN 0.460 nan 8.360 nan 0.000 0.416 135 I N 2.744 123.144 120.570 -0.284 0.000 2.619 135 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 135 I C -1.865 173.984 176.117 -0.447 0.000 1.100 135 I CA -0.725 60.459 61.300 -0.192 0.000 1.043 135 I CB 1.264 39.211 38.000 -0.088 0.000 1.239 135 I HN 0.497 nan 8.210 nan 0.000 0.420 136 Y N 4.461 124.775 120.300 0.024 0.000 2.524 136 Y HA 0.408 4.958 4.550 -0.000 0.000 0.347 136 Y C -0.345 175.568 175.900 0.022 0.000 1.005 136 Y CA -0.818 57.294 58.100 0.020 0.000 1.025 136 Y CB 1.407 39.877 38.460 0.017 0.000 1.275 136 Y HN 0.644 nan 8.280 nan 0.000 0.460 137 D N 0.940 121.441 120.400 0.169 0.000 2.433 137 D HA 0.080 4.720 4.640 -0.000 0.000 0.255 137 D C 1.108 177.470 176.300 0.104 0.000 1.226 137 D CA -0.430 53.634 54.000 0.107 0.000 1.015 137 D CB 0.555 41.397 40.800 0.071 0.000 1.091 137 D HN 0.616 nan 8.370 nan 0.000 0.527 138 I N -3.628 116.984 120.570 0.070 0.000 3.001 138 I HA -0.019 4.151 4.170 -0.000 0.000 0.268 138 I C 0.128 176.271 176.117 0.043 0.000 1.267 138 I CA 0.809 62.141 61.300 0.053 0.000 1.472 138 I CB -0.335 37.690 38.000 0.041 0.000 1.089 138 I HN 0.035 nan 8.210 nan 0.000 0.468 139 D N 1.626 122.055 120.400 0.049 0.000 2.340 139 D HA 0.169 4.809 4.640 -0.000 0.000 0.217 139 D C 1.663 177.988 176.300 0.042 0.000 1.081 139 D CA 0.838 54.861 54.000 0.038 0.000 0.842 139 D CB 0.795 41.616 40.800 0.036 0.000 0.934 139 D HN 0.575 nan 8.370 nan 0.000 0.511 140 G N 1.428 110.264 108.800 0.061 0.000 2.148 140 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 140 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 140 G C 0.024 175.025 174.900 0.168 0.000 0.981 140 G CA -0.251 44.881 45.100 0.053 0.000 0.670 140 G HN 0.347 nan 8.290 nan 0.000 0.528 141 N N 0.557 119.364 118.700 0.177 0.000 2.518 141 N HA 0.513 5.253 4.740 -0.000 0.000 0.283 141 N C 0.308 175.949 175.510 0.217 0.000 1.119 141 N CA -0.049 53.106 53.050 0.175 0.000 0.983 141 N CB 0.924 39.465 38.487 0.090 0.000 1.139 141 N HN 0.152 nan 8.380 nan 0.000 0.465 142 S N 0.820 116.600 115.700 0.133 0.000 2.549 142 S HA 0.128 4.598 4.470 -0.000 0.000 0.283 142 S C -0.044 174.494 174.600 -0.105 0.000 1.320 142 S CA -0.612 57.508 58.200 -0.132 0.000 1.058 142 S CB 0.452 63.584 63.200 -0.114 0.000 0.882 142 S HN 0.211 nan 8.310 nan 0.000 0.498 143 V N 5.027 124.839 119.914 -0.171 0.000 2.435 143 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 143 V C 0.064 176.104 176.094 -0.090 0.000 1.030 143 V CA -0.950 61.297 62.300 -0.087 0.000 0.881 143 V CB 1.512 33.297 31.823 -0.063 0.000 0.983 143 V HN 0.648 nan 8.190 nan 0.000 0.445 144 K N 3.701 124.070 120.400 -0.053 0.000 2.322 144 K HA 0.569 4.889 4.320 -0.000 0.000 0.283 144 K C -0.749 175.831 176.600 -0.033 0.000 1.042 144 K CA -0.178 56.083 56.287 -0.043 0.000 0.958 144 K CB 1.593 34.077 32.500 -0.026 0.000 0.984 144 K HN 0.423 nan 8.250 nan 0.000 0.473 145 V N 1.688 121.583 119.914 -0.031 0.000 2.668 145 V HA 0.372 4.492 4.120 -0.000 0.000 0.304 145 V C -0.238 175.848 176.094 -0.013 0.000 1.071 145 V CA -1.262 61.026 62.300 -0.020 0.000 0.894 145 V CB 1.848 33.658 31.823 -0.021 0.000 1.008 145 V HN 0.869 nan 8.190 nan 0.000 0.425 146 A N 3.324 126.140 122.820 -0.008 0.000 2.304 146 A HA 0.877 5.197 4.320 -0.000 0.000 0.271 146 A C 0.409 177.993 177.584 -0.000 0.000 1.091 146 A CA 0.057 52.092 52.037 -0.004 0.000 0.812 146 A CB 0.784 19.782 19.000 -0.004 0.000 1.056 146 A HN 1.107 nan 8.150 nan 0.000 0.489 147 T N -1.167 113.389 114.554 0.003 0.000 2.907 147 T HA 0.733 5.083 4.350 -0.000 0.000 0.292 147 T C -0.609 174.096 174.700 0.008 0.000 1.043 147 T CA -0.474 61.631 62.100 0.008 0.000 1.003 147 T CB 0.978 69.855 68.868 0.016 0.000 1.084 147 T HN 0.449 nan 8.240 nan 0.000 0.483 148 I N 2.623 123.199 120.570 0.009 0.000 2.478 148 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 148 I C -0.504 175.623 176.117 0.017 0.000 1.042 148 I CA -1.097 60.209 61.300 0.010 0.000 1.067 148 I CB 1.922 39.923 38.000 0.003 0.000 1.233 148 I HN 0.609 nan 8.210 nan 0.000 0.431 149 N N 3.441 122.156 118.700 0.025 0.000 2.445 149 N HA 0.415 5.155 4.740 -0.000 0.000 0.264 149 N C 0.140 175.675 175.510 0.042 0.000 1.227 149 N CA -0.127 52.946 53.050 0.039 0.000 0.963 149 N CB 1.395 39.907 38.487 0.043 0.000 1.188 149 N HN 0.759 nan 8.380 nan 0.000 0.491 150 G N -1.181 107.655 108.800 0.060 0.000 2.491 150 G HA2 0.576 4.536 3.960 -0.000 0.000 0.327 150 G HA3 0.576 4.536 3.960 -0.000 0.000 0.327 150 G C -0.942 174.010 174.900 0.087 0.000 1.189 150 G CA -0.294 44.849 45.100 0.071 0.000 0.956 150 G HN 0.370 nan 8.290 nan 0.000 0.491 151 T N 0.070 114.682 114.554 0.096 0.000 2.881 151 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 151 T C -1.573 173.219 174.700 0.153 0.000 1.000 151 T CA -0.176 61.985 62.100 0.102 0.000 0.978 151 T CB 1.448 70.344 68.868 0.046 0.000 0.997 151 T HN 0.431 nan 8.240 nan 0.000 0.443 152 F N 2.938 122.910 119.950 0.037 0.000 2.520 152 F HA 0.732 5.259 4.527 -0.000 0.000 0.322 152 F C -0.534 175.310 175.800 0.074 0.000 1.103 152 F CA -0.883 57.132 58.000 0.024 0.000 0.926 152 F CB 1.224 40.206 39.000 -0.028 0.000 1.154 152 F HN 0.336 nan 8.300 nan 0.000 0.453 153 R N 6.490 126.319 120.500 -1.119 0.000 2.686 153 R HA 0.533 4.873 4.340 -0.000 0.000 0.283 153 R C -1.150 174.518 176.300 -1.053 0.000 0.978 153 R CA -1.046 54.576 56.100 -0.796 0.000 0.897 153 R CB 2.433 32.505 30.300 -0.380 0.000 1.192 153 R HN 0.691 nan 8.270 nan 0.000 0.457 154 I N 2.751 123.023 120.570 -0.495 0.000 2.496 154 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 154 I C 0.061 176.081 176.117 -0.161 0.000 1.080 154 I CA -0.181 60.986 61.300 -0.222 0.000 1.404 154 I CB 1.067 39.073 38.000 0.009 0.000 1.403 154 I HN 0.146 nan 8.210 nan 0.000 0.539 155 V N 5.051 124.893 119.914 -0.120 0.000 3.159 155 V HA 0.368 4.487 4.120 -0.000 0.000 0.308 155 V C 0.203 176.275 176.094 -0.037 0.000 1.190 155 V CA -0.342 61.905 62.300 -0.089 0.000 1.037 155 V CB 2.651 34.398 31.823 -0.128 0.000 1.060 155 V HN 0.951 nan 8.190 nan 0.000 0.437 156 S N 1.762 117.448 115.700 -0.023 0.000 2.389 156 S HA 0.189 4.659 4.470 -0.000 0.000 0.230 156 S C 0.733 175.334 174.600 0.002 0.000 1.197 156 S CA -0.148 58.048 58.200 -0.006 0.000 1.092 156 S CB 0.013 63.211 63.200 -0.004 0.000 1.050 156 S HN 0.666 nan 8.310 nan 0.000 0.466 157 Q N 0.819 120.623 119.800 0.007 0.000 2.518 157 Q HA 0.063 4.403 4.340 -0.000 0.000 0.217 157 Q C 0.666 176.675 176.000 0.015 0.000 0.974 157 Q CA 0.139 55.950 55.803 0.013 0.000 0.971 157 Q CB -0.374 28.371 28.738 0.012 0.000 0.988 157 Q HN 0.672 nan 8.270 nan 0.000 0.536 158 E N 1.119 121.325 120.200 0.011 0.000 2.381 158 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 158 E C -0.118 176.515 176.600 0.056 0.000 1.204 158 E CA -0.005 56.407 56.400 0.019 0.000 0.998 158 E CB 0.178 29.882 29.700 0.006 0.000 1.080 158 E HN 0.170 nan 8.360 nan 0.000 0.481 159 E N -0.621 119.617 120.200 0.063 0.000 2.296 159 E HA 0.091 4.440 4.350 -0.000 0.000 0.196 159 E C 0.886 177.554 176.600 0.114 0.000 1.143 159 E CA 0.071 56.544 56.400 0.123 0.000 1.145 159 E CB 0.269 30.031 29.700 0.104 0.000 1.215 159 E HN 0.371 nan 8.360 nan 0.000 0.447 160 A N -0.182 122.648 122.820 0.016 0.000 2.172 160 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 160 A C 1.889 179.387 177.584 -0.143 0.000 1.154 160 A CA 0.991 52.927 52.037 -0.167 0.000 0.701 160 A CB -0.534 18.265 19.000 -0.336 0.000 0.789 160 A HN 0.454 nan 8.150 nan 0.000 0.465 161 H N -1.049 118.013 119.070 -0.013 0.000 2.353 161 H HA -0.207 4.349 4.556 -0.000 0.000 0.300 161 H C 2.022 177.458 175.328 0.180 0.000 1.090 161 H CA 2.203 58.303 56.048 0.087 0.000 1.327 161 H CB -0.137 29.680 29.762 0.092 0.000 1.383 161 H HN 0.730 nan 8.280 nan 0.000 0.508 162 H N -0.416 118.773 119.070 0.197 0.000 2.326 162 H HA -0.129 4.427 4.556 -0.000 0.000 0.301 162 H C 2.435 177.853 175.328 0.150 0.000 1.081 162 H CA 2.149 58.294 56.048 0.162 0.000 1.334 162 H CB -0.564 29.269 29.762 0.117 0.000 1.385 162 H HN 0.520 nan 8.280 nan 0.000 0.504 163 H N -1.331 117.727 119.070 -0.021 0.000 2.426 163 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 163 H C 1.173 176.513 175.328 0.020 0.000 1.107 163 H CA 1.863 57.863 56.048 -0.080 0.000 1.298 163 H CB -0.007 29.673 29.762 -0.137 0.000 1.377 163 H HN 0.619 nan 8.280 nan 0.000 0.519 164 H N -1.195 118.001 119.070 0.210 0.000 2.529 164 H HA 0.002 4.558 4.556 -0.000 0.000 0.277 164 H C 0.096 175.508 175.328 0.140 0.000 1.004 164 H CA -0.323 55.836 56.048 0.184 0.000 1.167 164 H CB 0.186 29.981 29.762 0.054 0.000 1.445 164 H HN 0.358 nan 8.280 nan 0.000 0.554 165 H N 2.786 121.892 119.070 0.059 0.000 3.184 165 H HA -0.018 4.538 4.556 -0.000 0.000 0.274 165 H C -0.215 175.182 175.328 0.115 0.000 0.962 165 H CA 1.049 57.078 56.048 -0.032 0.000 1.441 165 H CB -0.288 29.422 29.762 -0.088 0.000 1.518 165 H HN 0.613 nan 8.280 nan 0.000 0.539 166 H N 0.000 118.839 119.070 -0.385 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 55.904 56.048 -0.240 0.000 1.023 166 H CB 0.000 29.713 29.762 -0.081 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496