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 2vxv_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSVSPGERAT LSCRASESIS SNLAWYQQKP GQAPRLFIYT DATA SEQUENCE ASTRATDIPA RFSGSGSGTE FTLTISSLQS EDFAVYYCQQ YNNWSITFGQ DATA SEQUENCE GTRLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.593 176.600 -0.012 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 I N 1.804 122.364 120.570 -0.017 0.000 2.471 2 I HA 0.129 4.294 4.170 -0.009 0.000 0.286 2 I C -0.095 176.018 176.117 -0.006 0.000 1.079 2 I CA -0.730 60.563 61.300 -0.011 0.000 1.398 2 I CB 1.053 39.041 38.000 -0.019 0.000 1.403 2 I HN 0.290 nan 8.210 nan 0.000 0.530 3 V N 7.743 127.661 119.914 0.007 0.000 2.432 3 V HA 0.285 4.400 4.120 -0.009 0.000 0.275 3 V C 0.347 176.454 176.094 0.022 0.000 1.043 3 V CA -0.495 61.816 62.300 0.018 0.000 0.925 3 V CB 1.253 33.090 31.823 0.024 0.000 0.985 3 V HN 0.554 nan 8.190 nan 0.000 0.466 4 M N 4.036 123.651 119.600 0.025 0.000 2.205 4 M HA 0.428 4.902 4.480 -0.009 0.000 0.344 4 M C -0.175 176.157 176.300 0.052 0.000 1.085 4 M CA -0.182 55.133 55.300 0.024 0.000 1.001 4 M CB 1.160 33.757 32.600 -0.006 0.000 1.626 4 M HN 0.526 nan 8.290 nan 0.000 0.442 5 T N 3.738 118.328 114.554 0.060 0.000 2.815 5 T HA 0.459 4.803 4.350 -0.009 0.000 0.289 5 T C -0.035 174.719 174.700 0.091 0.000 1.000 5 T CA -0.615 61.529 62.100 0.074 0.000 0.958 5 T CB 1.326 70.234 68.868 0.067 0.000 0.944 5 T HN 0.497 nan 8.240 nan 0.000 0.442 6 Q N 1.593 121.454 119.800 0.102 0.000 2.222 6 Q HA 0.725 5.060 4.340 -0.009 0.000 0.252 6 Q C -0.499 175.572 176.000 0.119 0.000 0.926 6 Q CA -0.653 55.230 55.803 0.132 0.000 0.899 6 Q CB 1.533 30.361 28.738 0.149 0.000 1.250 6 Q HN 0.527 nan 8.270 nan 0.000 0.441 7 S N 1.683 117.464 115.700 0.134 0.000 2.546 7 S HA 0.562 5.027 4.470 -0.009 0.000 0.274 7 S C -2.538 172.124 174.600 0.102 0.000 1.121 7 S CA -1.032 57.230 58.200 0.102 0.000 0.887 7 S CB 1.853 65.104 63.200 0.086 0.000 1.094 7 S HN 0.471 nan 8.310 nan 0.000 0.474 8 P HA 0.340 nan 4.420 nan 0.000 0.277 8 P C 0.396 177.739 177.300 0.072 0.000 1.271 8 P CA -0.362 62.777 63.100 0.066 0.000 0.795 8 P CB 0.566 32.299 31.700 0.055 0.000 1.101 9 A N 0.555 123.412 122.820 0.060 0.000 1.902 9 A HA -0.006 4.309 4.320 -0.009 0.000 0.217 9 A C 0.952 178.572 177.584 0.060 0.000 1.181 9 A CA 1.613 53.684 52.037 0.057 0.000 0.623 9 A CB -1.217 17.811 19.000 0.046 0.000 0.818 9 A HN 0.625 nan 8.150 nan 0.000 0.443 10 T N -0.332 114.259 114.554 0.061 0.000 2.848 10 T HA 0.536 4.881 4.350 -0.009 0.000 0.285 10 T C -1.301 173.449 174.700 0.083 0.000 0.995 10 T CA -0.353 61.792 62.100 0.076 0.000 0.970 10 T CB 1.653 70.560 68.868 0.065 0.000 0.976 10 T HN 0.186 nan 8.240 nan 0.000 0.441 11 L N 2.980 124.265 121.223 0.104 0.000 2.333 11 L HA 0.687 5.022 4.340 -0.009 0.000 0.280 11 L C -0.544 176.416 176.870 0.149 0.000 1.004 11 L CA -0.181 54.720 54.840 0.101 0.000 0.820 11 L CB 1.728 43.830 42.059 0.071 0.000 1.247 11 L HN 0.593 nan 8.230 nan 0.000 0.416 12 S N 4.155 119.944 115.700 0.148 0.000 2.438 12 S HA 0.795 5.260 4.470 -0.009 0.000 0.316 12 S C -0.721 173.981 174.600 0.170 0.000 1.084 12 S CA -0.542 57.775 58.200 0.194 0.000 1.107 12 S CB 1.214 64.544 63.200 0.217 0.000 0.981 12 S HN 0.405 nan 8.310 nan 0.000 0.466 13 V N 2.334 122.380 119.914 0.219 0.000 2.841 13 V HA 0.460 4.575 4.120 -0.009 0.000 0.310 13 V C 0.069 176.294 176.094 0.218 0.000 1.090 13 V CA -0.867 61.543 62.300 0.184 0.000 0.930 13 V CB 2.362 34.271 31.823 0.144 0.000 1.014 13 V HN 0.782 nan 8.190 nan 0.000 0.425 14 S N 4.369 120.142 115.700 0.121 0.000 2.580 14 S HA 0.396 4.861 4.470 -0.009 0.000 0.274 14 S C -2.442 172.257 174.600 0.165 0.000 1.329 14 S CA -0.712 57.538 58.200 0.084 0.000 1.036 14 S CB 0.962 64.180 63.200 0.029 0.000 0.919 14 S HN 0.591 nan 8.310 nan 0.000 0.515 15 P HA 0.187 nan 4.420 nan 0.000 0.266 15 P C 0.935 178.290 177.300 0.092 0.000 1.195 15 P CA 0.842 64.065 63.100 0.205 0.000 0.768 15 P CB 0.263 32.041 31.700 0.131 0.000 0.838 16 G N 0.624 109.461 108.800 0.062 0.000 2.225 16 G HA2 -0.192 3.762 3.960 -0.009 0.000 0.254 16 G HA3 -0.192 3.762 3.960 -0.009 0.000 0.254 16 G C 0.273 175.168 174.900 -0.008 0.000 0.988 16 G CA -0.127 44.982 45.100 0.014 0.000 0.625 16 G HN 0.518 nan 8.290 nan 0.000 0.527 17 E N -0.178 120.022 120.200 -0.000 0.000 2.302 17 E HA 0.545 4.890 4.350 -0.009 0.000 0.255 17 E C 0.430 176.993 176.600 -0.061 0.000 1.099 17 E CA -0.879 55.510 56.400 -0.019 0.000 0.929 17 E CB 0.947 30.651 29.700 0.005 0.000 1.203 17 E HN 0.415 nan 8.360 nan 0.000 0.459 18 R N -0.060 120.399 120.500 -0.068 0.000 2.368 18 R HA 0.564 4.899 4.340 -0.009 0.000 0.302 18 R C -1.142 175.092 176.300 -0.110 0.000 1.002 18 R CA -0.300 55.735 56.100 -0.109 0.000 0.929 18 R CB 0.952 31.197 30.300 -0.092 0.000 1.073 18 R HN 0.475 nan 8.270 nan 0.000 0.464 19 A N 2.831 125.549 122.820 -0.170 0.000 2.342 19 A HA 0.528 4.843 4.320 -0.009 0.000 0.323 19 A C -1.024 176.446 177.584 -0.189 0.000 1.125 19 A CA -0.601 51.338 52.037 -0.164 0.000 0.785 19 A CB 1.864 20.731 19.000 -0.221 0.000 1.221 19 A HN 0.709 nan 8.150 nan 0.000 0.463 20 T N 3.023 117.495 114.554 -0.137 0.000 2.847 20 T HA 0.531 4.875 4.350 -0.009 0.000 0.291 20 T C -0.757 173.879 174.700 -0.106 0.000 0.998 20 T CA -0.159 61.859 62.100 -0.136 0.000 0.967 20 T CB 0.500 69.318 68.868 -0.084 0.000 0.954 20 T HN 0.378 nan 8.240 nan 0.000 0.441 21 L N 2.431 123.558 121.223 -0.159 0.000 2.322 21 L HA 0.682 5.017 4.340 -0.009 0.000 0.279 21 L C 0.431 177.348 176.870 0.078 0.000 1.036 21 L CA -0.188 54.613 54.840 -0.065 0.000 0.807 21 L CB 1.859 43.813 42.059 -0.175 0.000 1.226 21 L HN 0.559 nan 8.230 nan 0.000 0.433 22 S N 0.338 116.167 115.700 0.215 0.000 2.568 22 S HA 0.709 5.174 4.470 -0.009 0.000 0.302 22 S C -1.202 173.628 174.600 0.383 0.000 1.082 22 S CA -0.618 57.752 58.200 0.284 0.000 1.009 22 S CB 1.891 65.190 63.200 0.164 0.000 1.069 22 S HN 0.736 nan 8.310 nan 0.000 0.500 23 C N 3.003 122.533 119.300 0.383 0.000 2.609 23 C HA 0.812 5.266 4.460 -0.009 0.000 0.313 23 C C -0.822 174.324 174.990 0.261 0.000 1.175 23 C CA -0.588 58.583 59.018 0.256 0.000 1.434 23 C CB 0.951 28.758 27.740 0.112 0.000 2.005 23 C HN 1.063 nan 8.230 nan 0.000 0.471 24 R N 4.001 124.607 120.500 0.175 0.000 2.621 24 R HA 0.765 5.099 4.340 -0.009 0.000 0.292 24 R C -0.767 175.613 176.300 0.132 0.000 0.969 24 R CA -0.147 56.051 56.100 0.163 0.000 0.887 24 R CB 1.770 32.132 30.300 0.103 0.000 1.180 24 R HN 0.998 nan 8.270 nan 0.000 0.450 25 A N 1.862 124.777 122.820 0.158 0.000 2.312 25 A HA 0.303 4.617 4.320 -0.009 0.000 0.326 25 A C 0.826 178.452 177.584 0.070 0.000 1.172 25 A CA -0.359 51.738 52.037 0.101 0.000 0.821 25 A CB 1.320 20.398 19.000 0.130 0.000 1.166 25 A HN 0.955 nan 8.150 nan 0.000 0.493 26 S N 0.773 116.499 115.700 0.044 0.000 2.481 26 S HA 0.039 4.504 4.470 -0.009 0.000 0.231 26 S C 0.382 174.999 174.600 0.029 0.000 0.996 26 S CA 0.813 59.032 58.200 0.033 0.000 0.942 26 S CB -0.126 63.088 63.200 0.024 0.000 0.768 26 S HN 0.687 nan 8.310 nan 0.000 0.520 27 E N 0.788 121.007 120.200 0.032 0.000 2.408 27 E HA 0.447 4.791 4.350 -0.009 0.000 0.275 27 E C -1.200 175.426 176.600 0.042 0.000 0.935 27 E CA -0.663 55.753 56.400 0.028 0.000 0.775 27 E CB 1.898 31.608 29.700 0.017 0.000 1.277 27 E HN 0.115 nan 8.360 nan 0.000 0.455 28 S N 1.362 117.084 115.700 0.037 0.000 2.525 28 S HA 0.127 4.592 4.470 -0.009 0.000 0.285 28 S C 1.227 175.860 174.600 0.054 0.000 1.283 28 S CA -0.142 58.088 58.200 0.050 0.000 1.072 28 S CB -0.285 62.933 63.200 0.030 0.000 0.867 28 S HN 0.472 nan 8.310 nan 0.000 0.492 29 I N -0.384 120.242 120.570 0.093 0.000 3.947 29 I HA 0.325 4.489 4.170 -0.009 0.000 0.327 29 I C 0.551 176.699 176.117 0.053 0.000 1.519 29 I CA -0.594 60.730 61.300 0.040 0.000 1.122 29 I CB -0.368 37.614 38.000 -0.029 0.000 1.146 29 I HN 0.533 nan 8.210 nan 0.000 0.442 30 S N 1.783 117.540 115.700 0.094 0.000 4.138 30 S HA -0.306 4.159 4.470 -0.009 0.000 0.574 30 S C 1.015 175.715 174.600 0.166 0.000 1.895 30 S CA 1.834 60.086 58.200 0.087 0.000 4.239 30 S CB -1.341 61.882 63.200 0.038 0.000 0.264 30 S HN 0.681 nan 8.310 nan 0.000 0.489 31 S N 1.999 117.751 115.700 0.086 0.000 2.664 31 S HA 0.270 4.734 4.470 -0.009 0.000 0.245 31 S C -0.128 174.405 174.600 -0.112 0.000 1.019 31 S CA -0.416 57.848 58.200 0.108 0.000 0.996 31 S CB -0.008 63.245 63.200 0.089 0.000 0.878 31 S HN 0.477 nan 8.310 nan 0.000 0.493 32 N N 2.917 121.443 118.700 -0.289 0.000 3.178 32 N HA 0.183 4.917 4.740 -0.009 0.000 0.300 32 N C -0.897 173.940 175.510 -1.121 0.000 1.242 32 N CA 0.168 52.729 53.050 -0.815 0.000 1.192 32 N CB 0.357 38.463 38.487 -0.634 0.000 1.463 32 N HN 0.320 nan 8.380 nan 0.000 0.539 33 L N 0.842 121.604 121.223 -0.768 0.000 2.464 33 L HA 0.673 5.008 4.340 -0.009 0.000 0.266 33 L C -1.212 175.573 176.870 -0.142 0.000 0.965 33 L CA -0.513 53.982 54.840 -0.575 0.000 0.833 33 L CB 1.917 43.375 42.059 -1.001 0.000 1.296 33 L HN 0.138 nan 8.230 nan 0.000 0.405 34 A N 3.971 126.782 122.820 -0.015 0.000 2.384 34 A HA 0.850 5.165 4.320 -0.009 0.000 0.312 34 A C -2.143 175.368 177.584 -0.122 0.000 1.113 34 A CA -0.486 51.596 52.037 0.074 0.000 0.779 34 A CB 1.217 20.294 19.000 0.128 0.000 1.307 34 A HN 0.713 nan 8.150 nan 0.000 0.436 35 W N -0.196 121.076 121.300 -0.046 0.000 2.785 35 W HA 0.658 5.312 4.660 -0.010 0.000 0.333 35 W C -1.326 175.131 176.519 -0.103 0.000 1.062 35 W CA 0.026 57.411 57.345 0.067 0.000 1.233 35 W CB 1.520 31.073 29.460 0.155 0.000 1.413 35 W HN 0.594 nan 8.180 nan 0.000 0.489 36 Y N 1.163 121.776 120.300 0.522 0.000 2.485 36 Y HA 0.382 4.927 4.550 -0.009 0.000 0.345 36 Y C 0.110 176.102 175.900 0.153 0.000 0.998 36 Y CA -1.338 56.974 58.100 0.354 0.000 1.059 36 Y CB 1.957 40.607 38.460 0.317 0.000 1.234 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 2.678 122.448 119.800 -0.050 0.000 2.256 37 Q HA 0.393 4.727 4.340 -0.009 0.000 0.257 37 Q C -1.423 174.465 176.000 -0.187 0.000 0.936 37 Q CA -0.779 54.691 55.803 -0.555 0.000 0.903 37 Q CB 1.704 29.752 28.738 -1.149 0.000 1.263 37 Q HN 0.809 nan 8.270 nan 0.000 0.440 38 Q N 3.124 122.801 119.800 -0.206 0.000 2.285 38 Q HA 0.379 4.714 4.340 -0.009 0.000 0.269 38 Q C -1.582 174.375 176.000 -0.071 0.000 1.030 38 Q CA -0.571 55.209 55.803 -0.039 0.000 0.788 38 Q CB 1.709 30.516 28.738 0.116 0.000 1.266 38 Q HN 0.531 nan 8.270 nan 0.000 0.438 39 K N 3.228 123.611 120.400 -0.027 0.000 2.166 39 K HA 0.542 4.857 4.320 -0.009 0.000 0.245 39 K C -2.543 174.068 176.600 0.018 0.000 0.967 39 K CA -2.067 54.218 56.287 -0.003 0.000 0.863 39 K CB 1.182 33.690 32.500 0.013 0.000 1.107 39 K HN 0.404 nan 8.250 nan 0.000 0.436 40 P HA -0.034 nan 4.420 nan 0.000 0.264 40 P C 0.535 177.849 177.300 0.023 0.000 1.193 40 P CA 0.841 63.959 63.100 0.030 0.000 0.763 40 P CB 0.421 32.143 31.700 0.036 0.000 0.810 41 G N 1.867 110.678 108.800 0.018 0.000 2.225 41 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.254 41 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.254 41 G C 0.019 174.924 174.900 0.009 0.000 0.988 41 G CA -0.207 44.900 45.100 0.012 0.000 0.625 41 G HN 0.585 nan 8.290 nan 0.000 0.527 42 Q N 0.084 119.891 119.800 0.012 0.000 2.301 42 Q HA 0.725 5.060 4.340 -0.009 0.000 0.267 42 Q C 0.347 176.351 176.000 0.007 0.000 1.035 42 Q CA -0.362 55.449 55.803 0.013 0.000 0.856 42 Q CB 2.012 30.764 28.738 0.023 0.000 1.337 42 Q HN 0.725 nan 8.270 nan 0.000 0.450 43 A N 2.232 125.055 122.820 0.006 0.000 2.466 43 A HA 0.347 4.661 4.320 -0.009 0.000 0.238 43 A C -2.153 175.444 177.584 0.022 0.000 1.074 43 A CA -0.782 51.253 52.037 -0.003 0.000 0.774 43 A CB -0.578 18.424 19.000 0.002 0.000 1.015 43 A HN 0.395 nan 8.150 nan 0.000 0.498 44 P HA 0.333 nan 4.420 nan 0.000 0.270 44 P C -0.387 177.018 177.300 0.176 0.000 1.223 44 P CA -0.058 63.088 63.100 0.078 0.000 0.785 44 P CB 0.422 32.103 31.700 -0.032 0.000 0.923 45 R N 1.612 122.299 120.500 0.311 0.000 2.574 45 R HA 0.467 4.802 4.340 -0.009 0.000 0.288 45 R C -1.287 175.336 176.300 0.537 0.000 1.004 45 R CA -1.044 55.281 56.100 0.375 0.000 0.895 45 R CB 0.818 31.323 30.300 0.341 0.000 1.191 45 R HN 0.316 nan 8.270 nan 0.000 0.444 46 L N 4.568 126.031 121.223 0.400 0.000 2.462 46 L HA 0.194 4.529 4.340 -0.009 0.000 0.272 46 L C -0.629 176.368 176.870 0.212 0.000 1.166 46 L CA 0.849 55.764 54.840 0.124 0.000 0.880 46 L CB 0.386 42.455 42.059 0.016 0.000 1.142 46 L HN 0.788 nan 8.230 nan 0.000 0.473 47 F N 4.495 124.406 119.950 -0.066 0.000 2.537 47 F HA 0.370 4.891 4.527 -0.010 0.000 0.277 47 F C 0.467 176.289 175.800 0.037 0.000 1.013 47 F CA -0.036 57.936 58.000 -0.047 0.000 1.332 47 F CB 0.335 39.293 39.000 -0.070 0.000 1.108 47 F HN 0.205 nan 8.300 nan 0.000 0.679 48 I N -0.006 120.745 120.570 0.301 0.000 2.647 48 I HA 0.265 4.430 4.170 -0.009 0.000 0.295 48 I C -1.065 175.259 176.117 0.346 0.000 1.078 48 I CA -0.942 60.538 61.300 0.301 0.000 1.048 48 I CB 1.700 39.904 38.000 0.339 0.000 1.239 48 I HN 0.059 nan 8.210 nan 0.000 0.421 49 Y N 1.184 121.560 120.300 0.125 0.000 2.638 49 Y HA 0.486 5.030 4.550 -0.009 0.000 0.339 49 Y C 0.705 176.703 175.900 0.163 0.000 1.084 49 Y CA -1.596 56.589 58.100 0.141 0.000 1.068 49 Y CB 0.757 39.264 38.460 0.079 0.000 1.294 49 Y HN 0.638 nan 8.280 nan 0.000 0.480 50 T N 1.269 115.933 114.554 0.184 0.000 3.760 50 T HA -0.121 4.224 4.350 -0.009 0.000 0.366 50 T C 1.034 175.734 174.700 0.001 0.000 0.761 50 T CA 2.435 64.562 62.100 0.044 0.000 1.887 50 T CB -1.738 67.111 68.868 -0.031 0.000 1.811 50 T HN 2.512 nan 8.240 nan 0.000 0.749 51 A N -1.010 121.847 122.820 0.062 0.000 3.275 51 A HA -0.275 4.040 4.320 -0.009 0.000 0.241 51 A C 1.751 179.452 177.584 0.195 0.000 0.607 51 A CA 2.496 54.642 52.037 0.181 0.000 1.181 51 A CB -2.366 16.809 19.000 0.292 0.000 1.304 51 A HN 2.214 nan 8.150 nan 0.000 0.682 52 S N -2.617 113.121 115.700 0.063 0.000 2.817 52 S HA 0.448 4.913 4.470 -0.009 0.000 0.262 52 S C 0.178 174.752 174.600 -0.043 0.000 1.051 52 S CA 0.885 59.106 58.200 0.036 0.000 1.185 52 S CB 0.210 63.429 63.200 0.032 0.000 1.152 52 S HN 0.964 nan 8.310 nan 0.000 0.653 53 T N 3.197 117.650 114.554 -0.169 0.000 2.767 53 T HA 0.465 4.809 4.350 -0.009 0.000 0.284 53 T C -0.233 174.402 174.700 -0.108 0.000 0.973 53 T CA -0.518 61.429 62.100 -0.256 0.000 0.996 53 T CB 1.212 69.689 68.868 -0.652 0.000 0.927 53 T HN 0.234 nan 8.240 nan 0.000 0.456 54 R N 1.547 122.055 120.500 0.013 0.000 2.490 54 R HA 0.578 4.913 4.340 -0.009 0.000 0.280 54 R C 0.610 177.007 176.300 0.161 0.000 1.077 54 R CA -0.370 55.776 56.100 0.075 0.000 1.065 54 R CB 0.652 30.972 30.300 0.033 0.000 1.003 54 R HN 0.761 nan 8.270 nan 0.000 0.470 55 A N 1.852 124.745 122.820 0.120 0.000 2.388 55 A HA 0.255 4.570 4.320 -0.009 0.000 0.280 55 A C -0.110 177.439 177.584 -0.059 0.000 1.377 55 A CA -0.423 51.655 52.037 0.068 0.000 0.863 55 A CB 0.243 19.239 19.000 -0.006 0.000 1.416 55 A HN 0.628 nan 8.150 nan 0.000 0.517 56 T N 1.910 116.406 114.554 -0.097 0.000 2.829 56 T HA 0.259 4.604 4.350 -0.009 0.000 0.293 56 T C -0.482 174.133 174.700 -0.143 0.000 0.970 56 T CA 1.114 63.156 62.100 -0.097 0.000 1.168 56 T CB -0.318 68.498 68.868 -0.087 0.000 0.911 56 T HN 0.559 nan 8.240 nan 0.000 0.535 57 D N 1.252 121.584 120.400 -0.112 0.000 2.751 57 D HA -0.146 4.489 4.640 -0.009 0.000 0.233 57 D C -0.219 175.961 176.300 -0.200 0.000 1.149 57 D CA 0.504 54.433 54.000 -0.119 0.000 0.682 57 D CB -0.694 40.049 40.800 -0.096 0.000 1.068 57 D HN 0.363 nan 8.370 nan 0.000 0.429 58 I N 0.803 121.228 120.570 -0.240 0.000 2.342 58 I HA 0.234 4.399 4.170 -0.009 0.000 0.291 58 I C -1.732 174.317 176.117 -0.114 0.000 1.010 58 I CA -2.149 58.938 61.300 -0.356 0.000 1.308 58 I CB 0.537 38.250 38.000 -0.479 0.000 1.400 58 I HN -0.265 nan 8.210 nan 0.000 0.488 59 P HA 0.121 nan 4.420 nan 0.000 0.272 59 P C 0.508 177.917 177.300 0.181 0.000 1.223 59 P CA -0.281 62.892 63.100 0.121 0.000 0.784 59 P CB 0.742 32.563 31.700 0.202 0.000 0.923 60 A N 3.213 126.095 122.820 0.103 0.000 2.125 60 A HA -0.197 4.118 4.320 -0.009 0.000 0.219 60 A C 1.923 179.548 177.584 0.069 0.000 1.156 60 A CA 1.180 53.263 52.037 0.077 0.000 0.671 60 A CB -0.960 18.062 19.000 0.036 0.000 0.794 60 A HN 0.666 nan 8.150 nan 0.000 0.459 61 R N -1.761 118.776 120.500 0.062 0.000 2.285 61 R HA 0.021 4.356 4.340 -0.009 0.000 0.213 61 R C -0.568 175.626 176.300 -0.176 0.000 1.068 61 R CA 0.408 56.464 56.100 -0.074 0.000 1.004 61 R CB -0.459 29.754 30.300 -0.146 0.000 0.873 61 R HN 0.334 nan 8.270 nan 0.000 0.467 62 F N 2.000 121.939 119.950 -0.018 0.000 2.411 62 F HA 0.299 4.821 4.527 -0.009 0.000 0.350 62 F C 0.458 176.232 175.800 -0.044 0.000 1.114 62 F CA -0.272 57.712 58.000 -0.026 0.000 1.135 62 F CB 1.644 40.689 39.000 0.076 0.000 1.120 62 F HN 0.095 nan 8.300 nan 0.000 0.495 63 S N 1.429 117.162 115.700 0.056 0.000 2.618 63 S HA 0.962 5.426 4.470 -0.009 0.000 0.277 63 S C -0.676 173.899 174.600 -0.041 0.000 1.138 63 S CA -0.819 57.391 58.200 0.017 0.000 0.844 63 S CB 1.850 65.042 63.200 -0.014 0.000 1.127 63 S HN 0.905 nan 8.310 nan 0.000 0.474 64 G N -0.434 108.364 108.800 -0.003 0.000 2.619 64 G HA2 0.729 4.684 3.960 -0.009 0.000 0.296 64 G HA3 0.729 4.684 3.960 -0.009 0.000 0.296 64 G C -1.356 173.593 174.900 0.082 0.000 1.334 64 G CA -0.735 44.378 45.100 0.022 0.000 0.934 64 G HN 0.989 nan 8.290 nan 0.000 0.476 65 S N -1.349 114.436 115.700 0.142 0.000 2.537 65 S HA 0.884 5.349 4.470 -0.009 0.000 0.271 65 S C -0.261 174.436 174.600 0.162 0.000 1.148 65 S CA 0.536 58.807 58.200 0.119 0.000 0.868 65 S CB 1.463 64.688 63.200 0.042 0.000 1.115 65 S HN 2.512 nan 8.310 nan 0.000 0.461 66 G N 1.427 110.269 108.800 0.070 0.000 2.334 66 G HA2 0.433 4.387 3.960 -0.009 0.000 0.566 66 G HA3 0.433 4.387 3.960 -0.009 0.000 0.566 66 G C -0.957 173.815 174.900 -0.213 0.000 1.413 66 G CA 0.027 45.024 45.100 -0.172 0.000 0.993 66 G HN 1.833 nan 8.290 nan 0.000 0.642 67 S N -0.809 114.587 115.700 -0.506 0.000 2.565 67 S HA 1.003 5.468 4.470 -0.009 0.000 0.269 67 S C 0.835 175.213 174.600 -0.370 0.000 1.153 67 S CA 0.688 58.735 58.200 -0.255 0.000 0.835 67 S CB 1.469 64.638 63.200 -0.051 0.000 1.122 67 S HN 3.051 nan 8.310 nan 0.000 0.462 68 G N 1.590 110.345 108.800 -0.076 0.000 2.866 68 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.274 68 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.274 68 G C 0.825 175.736 174.900 0.019 0.000 1.413 68 G CA 1.204 46.282 45.100 -0.038 0.000 0.997 68 G HN 2.237 nan 8.290 nan 0.000 0.559 69 T N -1.605 112.893 114.554 -0.093 0.000 3.003 69 T HA 0.538 4.882 4.350 -0.009 0.000 0.261 69 T C 0.258 174.937 174.700 -0.035 0.000 1.003 69 T CA 1.142 63.259 62.100 0.028 0.000 0.917 69 T CB 0.819 69.700 68.868 0.022 0.000 1.084 69 T HN 0.544 nan 8.240 nan 0.000 0.522 70 E N 0.791 120.754 120.200 -0.394 0.000 2.256 70 E HA 0.624 4.968 4.350 -0.009 0.000 0.268 70 E C -1.670 174.549 176.600 -0.635 0.000 0.877 70 E CA -0.557 55.676 56.400 -0.277 0.000 0.757 70 E CB 2.157 31.766 29.700 -0.151 0.000 1.183 70 E HN 0.323 nan 8.360 nan 0.000 0.418 71 F N 0.011 120.029 119.950 0.114 0.000 2.613 71 F HA 0.468 4.990 4.527 -0.009 0.000 0.310 71 F C 0.292 176.260 175.800 0.281 0.000 1.085 71 F CA -0.732 57.384 58.000 0.194 0.000 0.945 71 F CB 2.236 41.374 39.000 0.230 0.000 1.298 71 F HN 0.218 nan 8.300 nan 0.000 0.455 72 T N -0.007 114.807 114.554 0.434 0.000 2.903 72 T HA 0.761 5.106 4.350 -0.009 0.000 0.299 72 T C -1.753 172.948 174.700 0.001 0.000 1.093 72 T CA -0.779 61.463 62.100 0.237 0.000 1.002 72 T CB 1.986 70.893 68.868 0.065 0.000 1.127 72 T HN 0.624 nan 8.240 nan 0.000 0.488 73 L N 1.592 122.525 121.223 -0.484 0.000 2.333 73 L HA 0.759 5.094 4.340 -0.009 0.000 0.280 73 L C -0.620 175.966 176.870 -0.474 0.000 1.004 73 L CA 0.055 54.422 54.840 -0.787 0.000 0.820 73 L CB 1.984 43.025 42.059 -1.696 0.000 1.247 73 L HN 0.965 nan 8.230 nan 0.000 0.416 74 T N 6.227 120.582 114.554 -0.332 0.000 2.829 74 T HA 0.657 5.002 4.350 -0.009 0.000 0.280 74 T C -0.420 174.073 174.700 -0.346 0.000 0.999 74 T CA -0.166 61.766 62.100 -0.280 0.000 0.983 74 T CB 1.103 69.863 68.868 -0.179 0.000 0.968 74 T HN 0.443 nan 8.240 nan 0.000 0.446 75 I N 2.847 123.167 120.570 -0.417 0.000 2.410 75 I HA 0.364 4.529 4.170 -0.009 0.000 0.286 75 I C 0.595 176.483 176.117 -0.383 0.000 1.009 75 I CA -0.822 60.128 61.300 -0.584 0.000 1.111 75 I CB 1.780 39.295 38.000 -0.807 0.000 1.262 75 I HN 0.636 nan 8.210 nan 0.000 0.443 76 S N 3.187 118.699 115.700 -0.313 0.000 2.632 76 S HA 0.372 4.836 4.470 -0.009 0.000 0.271 76 S C 0.529 175.009 174.600 -0.200 0.000 1.260 76 S CA -0.420 57.657 58.200 -0.204 0.000 1.010 76 S CB 1.400 64.516 63.200 -0.140 0.000 0.965 76 S HN 0.687 nan 8.310 nan 0.000 0.534 77 S N 0.634 116.255 115.700 -0.132 0.000 3.550 77 S HA -0.127 4.337 4.470 -0.009 0.000 0.372 77 S C 0.280 174.811 174.600 -0.116 0.000 0.966 77 S CA 0.173 58.317 58.200 -0.095 0.000 1.229 77 S CB -1.911 61.246 63.200 -0.071 0.000 0.917 77 S HN 0.681 nan 8.310 nan 0.000 0.496 78 L N 1.318 122.451 121.223 -0.150 0.000 2.615 78 L HA -0.075 4.260 4.340 -0.009 0.000 0.284 78 L C 1.055 177.883 176.870 -0.070 0.000 1.237 78 L CA 0.665 55.378 54.840 -0.211 0.000 0.905 78 L CB 0.203 42.100 42.059 -0.271 0.000 1.149 78 L HN 0.424 nan 8.230 nan 0.000 0.499 79 Q N 1.857 121.615 119.800 -0.070 0.000 2.241 79 Q HA 0.272 4.607 4.340 -0.009 0.000 0.262 79 Q C 1.014 177.118 176.000 0.173 0.000 1.014 79 Q CA -0.533 55.310 55.803 0.067 0.000 0.885 79 Q CB 1.718 30.497 28.738 0.067 0.000 1.311 79 Q HN 0.608 nan 8.270 nan 0.000 0.461 80 S N 1.390 117.238 115.700 0.247 0.000 2.380 80 S HA -0.202 4.263 4.470 -0.009 0.000 0.229 80 S C 1.312 176.114 174.600 0.337 0.000 1.043 80 S CA 1.918 60.320 58.200 0.337 0.000 1.038 80 S CB -0.006 63.296 63.200 0.170 0.000 0.872 80 S HN 0.658 nan 8.310 nan 0.000 0.456 81 E N 1.101 121.427 120.200 0.209 0.000 2.478 81 E HA -0.124 4.221 4.350 -0.009 0.000 0.198 81 E C 0.224 176.942 176.600 0.197 0.000 1.046 81 E CA 0.804 57.316 56.400 0.187 0.000 0.870 81 E CB -0.277 29.519 29.700 0.161 0.000 0.818 81 E HN 0.441 nan 8.360 nan 0.000 0.527 82 D N 0.420 120.904 120.400 0.140 0.000 2.348 82 D HA 0.040 4.675 4.640 -0.009 0.000 0.211 82 D C -0.179 176.121 176.300 -0.000 0.000 0.998 82 D CA 0.174 54.232 54.000 0.097 0.000 0.873 82 D CB -0.226 40.521 40.800 -0.089 0.000 0.925 82 D HN 0.124 nan 8.370 nan 0.000 0.524 83 F N 1.201 121.243 119.950 0.152 0.000 2.472 83 F HA 0.449 4.971 4.527 -0.009 0.000 0.364 83 F C 0.908 176.760 175.800 0.087 0.000 1.090 83 F CA -0.234 57.844 58.000 0.129 0.000 1.188 83 F CB 0.718 39.765 39.000 0.078 0.000 1.105 83 F HN -0.149 nan 8.300 nan 0.000 0.536 84 A N 1.844 124.789 122.820 0.208 0.000 2.410 84 A HA 0.670 4.984 4.320 -0.009 0.000 0.300 84 A C -1.780 175.771 177.584 -0.055 0.000 1.077 84 A CA -0.848 51.183 52.037 -0.011 0.000 0.610 84 A CB 0.365 19.220 19.000 -0.242 0.000 1.371 84 A HN 0.289 nan 8.150 nan 0.000 0.510 85 V N 0.478 120.275 119.914 -0.194 0.000 2.481 85 V HA 0.565 4.679 4.120 -0.009 0.000 0.286 85 V C -1.158 174.665 176.094 -0.453 0.000 1.042 85 V CA -0.084 62.089 62.300 -0.212 0.000 0.928 85 V CB 0.967 32.672 31.823 -0.197 0.000 0.986 85 V HN 0.666 nan 8.190 nan 0.000 0.462 86 Y N 3.251 123.449 120.300 -0.170 0.000 2.376 86 Y HA 0.647 5.193 4.550 -0.008 0.000 0.340 86 Y C -0.625 175.237 175.900 -0.063 0.000 0.965 86 Y CA -0.695 57.404 58.100 -0.001 0.000 1.078 86 Y CB 1.749 40.285 38.460 0.126 0.000 1.193 86 Y HN 0.517 nan 8.280 nan 0.000 0.452 87 Y N 1.701 122.261 120.300 0.433 0.000 2.393 87 Y HA 0.540 5.084 4.550 -0.010 0.000 0.341 87 Y C 0.196 176.293 175.900 0.327 0.000 0.988 87 Y CA -1.397 56.907 58.100 0.341 0.000 1.078 87 Y CB 1.346 39.962 38.460 0.260 0.000 1.203 87 Y HN 0.758 nan 8.280 nan 0.000 0.453 88 C N 1.914 121.293 119.300 0.132 0.000 2.351 88 C HA 0.779 5.233 4.460 -0.009 0.000 0.359 88 C C -0.520 174.485 174.990 0.025 0.000 1.193 88 C CA -0.625 58.190 59.018 -0.337 0.000 2.270 88 C CB 1.273 28.431 27.740 -0.969 0.000 2.369 88 C HN 0.875 nan 8.230 nan 0.000 0.553 89 Q N 1.691 121.439 119.800 -0.086 0.000 2.268 89 Q HA 0.402 4.737 4.340 -0.009 0.000 0.266 89 Q C -1.349 174.562 176.000 -0.147 0.000 1.006 89 Q CA -0.011 55.711 55.803 -0.135 0.000 0.824 89 Q CB 2.107 30.823 28.738 -0.037 0.000 1.306 89 Q HN 0.990 nan 8.270 nan 0.000 0.424 90 Q N 2.318 122.001 119.800 -0.195 0.000 2.227 90 Q HA 0.408 4.742 4.340 -0.009 0.000 0.245 90 Q C -1.028 174.970 176.000 -0.004 0.000 0.926 90 Q CA -0.204 55.483 55.803 -0.194 0.000 0.895 90 Q CB 0.686 29.300 28.738 -0.208 0.000 1.230 90 Q HN 0.640 nan 8.270 nan 0.000 0.450 91 Y N -0.117 120.152 120.300 -0.052 0.000 2.720 91 Y HA 0.472 5.016 4.550 -0.009 0.000 0.264 91 Y C 0.249 176.189 175.900 0.066 0.000 0.989 91 Y CA -1.057 57.072 58.100 0.048 0.000 1.100 91 Y CB -0.555 37.989 38.460 0.139 0.000 1.196 91 Y HN 0.680 nan 8.280 nan 0.000 0.631 92 N N 2.043 120.734 118.700 -0.016 0.000 2.104 92 N HA -0.198 4.536 4.740 -0.009 0.000 0.190 92 N C 0.036 175.594 175.510 0.080 0.000 1.024 92 N CA 1.793 54.837 53.050 -0.011 0.000 0.853 92 N CB 0.081 38.552 38.487 -0.025 0.000 1.008 92 N HN 0.506 nan 8.380 nan 0.000 0.424 93 N N -0.326 118.433 118.700 0.097 0.000 2.790 93 N HA 0.061 4.795 4.740 -0.009 0.000 0.256 93 N C -1.878 173.717 175.510 0.141 0.000 1.409 93 N CA -0.561 52.559 53.050 0.115 0.000 0.799 93 N CB -0.491 38.028 38.487 0.054 0.000 1.170 93 N HN 0.209 nan 8.380 nan 0.000 0.507 94 W N 4.359 125.696 121.300 0.061 0.000 2.804 94 W HA 0.137 4.792 4.660 -0.010 0.000 0.360 94 W C -0.094 176.437 176.519 0.021 0.000 1.386 94 W CA 0.940 58.312 57.345 0.044 0.000 1.407 94 W CB -0.264 29.226 29.460 0.050 0.000 1.534 94 W HN 0.489 nan 8.180 nan 0.000 0.552 95 S N 4.037 119.521 115.700 -0.360 0.000 3.232 95 S HA -0.214 4.251 4.470 -0.009 0.000 0.706 95 S C -0.439 174.067 174.600 -0.157 0.000 0.765 95 S CA 0.626 58.699 58.200 -0.211 0.000 1.402 95 S CB -1.825 61.305 63.200 -0.115 0.000 1.062 95 S HN 0.838 nan 8.310 nan 0.000 0.744 96 I N 0.080 120.545 120.570 -0.175 0.000 2.846 96 I HA 0.994 5.159 4.170 -0.009 0.000 0.307 96 I C 0.046 176.059 176.117 -0.172 0.000 1.053 96 I CA -0.626 60.586 61.300 -0.146 0.000 1.050 96 I CB 2.818 40.723 38.000 -0.158 0.000 1.239 96 I HN 0.575 nan 8.210 nan 0.000 0.439 97 T N 0.150 114.571 114.554 -0.222 0.000 2.894 97 T HA 0.648 4.993 4.350 -0.009 0.000 0.309 97 T C -1.075 173.453 174.700 -0.286 0.000 1.208 97 T CA -0.572 61.425 62.100 -0.171 0.000 1.016 97 T CB 1.443 70.276 68.868 -0.059 0.000 1.192 97 T HN 0.447 nan 8.240 nan 0.000 0.491 98 F N 0.542 120.484 119.950 -0.014 0.000 2.492 98 F HA 0.707 5.230 4.527 -0.007 0.000 0.327 98 F C 1.303 177.122 175.800 0.032 0.000 1.079 98 F CA -0.437 57.565 58.000 0.002 0.000 0.967 98 F CB 1.670 40.642 39.000 -0.046 0.000 1.169 98 F HN 1.044 nan 8.300 nan 0.000 0.472 99 G N 0.652 109.605 108.800 0.255 0.000 2.667 99 G HA2 0.177 4.132 3.960 -0.009 0.000 0.250 99 G HA3 0.177 4.132 3.960 -0.009 0.000 0.250 99 G C 0.224 175.307 174.900 0.306 0.000 1.212 99 G CA -0.397 44.825 45.100 0.204 0.000 0.874 99 G HN 0.544 nan 8.290 nan 0.000 0.561 100 Q N -0.217 119.718 119.800 0.226 0.000 2.403 100 Q HA 0.237 4.572 4.340 -0.009 0.000 0.203 100 Q C 1.187 177.326 176.000 0.231 0.000 0.932 100 Q CA 0.659 56.606 55.803 0.239 0.000 0.945 100 Q CB 0.104 28.929 28.738 0.146 0.000 1.045 100 Q HN 1.211 nan 8.270 nan 0.000 0.511 101 G N 0.305 109.179 108.800 0.124 0.000 2.692 101 G HA2 -0.150 3.805 3.960 -0.009 0.000 0.686 101 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.686 101 G C -0.729 174.131 174.900 -0.067 0.000 1.243 101 G CA -0.580 44.367 45.100 -0.254 0.000 0.782 101 G HN 0.051 nan 8.290 nan 0.000 0.625 102 T N 1.327 115.853 114.554 -0.046 0.000 2.841 102 T HA 0.572 4.916 4.350 -0.009 0.000 0.285 102 T C 0.418 175.157 174.700 0.064 0.000 0.991 102 T CA -0.611 61.525 62.100 0.060 0.000 0.966 102 T CB 1.484 70.435 68.868 0.138 0.000 0.962 102 T HN 0.736 nan 8.240 nan 0.000 0.438 103 R N 3.011 123.551 120.500 0.067 0.000 2.234 103 R HA 0.470 4.805 4.340 -0.009 0.000 0.324 103 R C -0.885 175.514 176.300 0.164 0.000 1.054 103 R CA -0.709 55.453 56.100 0.103 0.000 0.912 103 R CB 0.229 30.583 30.300 0.089 0.000 1.030 103 R HN 0.351 nan 8.270 nan 0.000 0.455 104 L N 5.135 126.496 121.223 0.230 0.000 2.262 104 L HA 0.347 4.682 4.340 -0.009 0.000 0.288 104 L C -0.895 176.224 176.870 0.415 0.000 1.035 104 L CA -0.107 54.897 54.840 0.273 0.000 0.820 104 L CB 1.099 43.297 42.059 0.232 0.000 1.204 104 L HN 0.759 nan 8.230 nan 0.000 0.424 105 E N 4.184 124.617 120.200 0.389 0.000 2.299 105 E HA 0.611 4.955 4.350 -0.009 0.000 0.260 105 E C -0.956 175.752 176.600 0.181 0.000 0.944 105 E CA -0.799 55.792 56.400 0.318 0.000 0.815 105 E CB 1.358 31.224 29.700 0.276 0.000 1.252 105 E HN 0.481 nan 8.360 nan 0.000 0.418 106 I N 1.323 121.744 120.570 -0.247 0.000 2.396 106 I HA 0.174 4.339 4.170 -0.009 0.000 0.289 106 I C 0.331 176.319 176.117 -0.215 0.000 1.056 106 I CA -0.511 60.478 61.300 -0.518 0.000 1.365 106 I CB 0.707 38.232 38.000 -0.792 0.000 1.407 106 I HN 0.452 nan 8.210 nan 0.000 0.509 107 K N 7.825 128.157 120.400 -0.113 0.000 2.234 107 K HA 0.482 4.796 4.320 -0.009 0.000 0.282 107 K C -0.358 176.046 176.600 -0.327 0.000 1.039 107 K CA -0.478 55.735 56.287 -0.123 0.000 0.928 107 K CB 0.809 33.339 32.500 0.050 0.000 1.039 107 K HN 0.717 nan 8.250 nan 0.000 0.470 108 R N 0.415 120.550 120.500 -0.608 0.000 2.846 108 R HA 0.360 4.694 4.340 -0.009 0.000 0.263 108 R C -0.889 175.276 176.300 -0.225 0.000 1.080 108 R CA -0.993 54.849 56.100 -0.429 0.000 0.961 108 R CB 0.255 30.239 30.300 -0.526 0.000 1.231 108 R HN 0.567 nan 8.270 nan 0.000 0.465 109 T N -0.829 113.674 114.554 -0.085 0.000 2.903 109 T HA 0.187 4.531 4.350 -0.009 0.000 0.314 109 T C 0.667 175.469 174.700 0.169 0.000 1.078 109 T CA -0.752 61.375 62.100 0.046 0.000 1.114 109 T CB 0.676 69.562 68.868 0.031 0.000 0.987 109 T HN 0.313 nan 8.240 nan 0.000 0.548 110 V N 2.047 122.102 119.914 0.235 0.000 2.673 110 V HA 0.433 4.547 4.120 -0.009 0.000 0.303 110 V C 0.778 177.023 176.094 0.251 0.000 1.046 110 V CA 0.147 62.638 62.300 0.318 0.000 1.126 110 V CB 0.018 31.979 31.823 0.229 0.000 0.934 110 V HN 1.245 nan 8.190 nan 0.000 0.487 111 A N 4.676 127.677 122.820 0.303 0.000 2.357 111 A HA 0.818 5.132 4.320 -0.009 0.000 0.295 111 A C 0.042 177.718 177.584 0.154 0.000 1.121 111 A CA -0.228 51.927 52.037 0.197 0.000 0.742 111 A CB 1.142 20.246 19.000 0.175 0.000 1.181 111 A HN 1.289 nan 8.150 nan 0.000 0.454 112 A N 4.329 127.197 122.820 0.081 0.000 2.407 112 A HA 0.662 4.977 4.320 -0.009 0.000 0.248 112 A C -2.186 175.350 177.584 -0.079 0.000 1.082 112 A CA -1.157 50.854 52.037 -0.043 0.000 0.785 112 A CB -0.354 18.652 19.000 0.010 0.000 1.020 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.152 nan 4.420 nan 0.000 0.271 113 P C -0.456 176.797 177.300 -0.079 0.000 1.216 113 P CA -0.065 62.977 63.100 -0.097 0.000 0.776 113 P CB 0.790 32.281 31.700 -0.349 0.000 0.881 114 S N 1.229 116.927 115.700 -0.003 0.000 2.523 114 S HA 0.299 4.764 4.470 -0.009 0.000 0.275 114 S C 0.218 174.697 174.600 -0.201 0.000 1.281 114 S CA -0.489 57.642 58.200 -0.115 0.000 1.050 114 S CB 0.325 63.537 63.200 0.019 0.000 0.937 114 S HN 0.205 nan 8.310 nan 0.000 0.492 115 V N 4.570 124.208 119.914 -0.460 0.000 2.513 115 V HA 0.623 4.738 4.120 -0.009 0.000 0.299 115 V C -0.927 174.772 176.094 -0.659 0.000 1.035 115 V CA -0.621 61.463 62.300 -0.360 0.000 0.889 115 V CB 0.943 32.614 31.823 -0.254 0.000 0.988 115 V HN 0.767 nan 8.190 nan 0.000 0.440 116 F N 4.017 123.911 119.950 -0.093 0.000 2.578 116 F HA 0.657 5.180 4.527 -0.006 0.000 0.311 116 F C -0.291 175.332 175.800 -0.295 0.000 1.094 116 F CA -0.555 57.311 58.000 -0.223 0.000 0.923 116 F CB 1.944 40.787 39.000 -0.261 0.000 1.230 116 F HN 0.316 nan 8.300 nan 0.000 0.450 117 I N 2.651 123.101 120.570 -0.200 0.000 2.530 117 I HA 0.596 4.761 4.170 -0.009 0.000 0.297 117 I C -1.687 174.222 176.117 -0.346 0.000 1.011 117 I CA -0.747 60.505 61.300 -0.079 0.000 1.107 117 I CB 1.410 39.524 38.000 0.190 0.000 1.285 117 I HN 0.453 nan 8.210 nan 0.000 0.436 118 F N 7.636 127.718 119.950 0.220 0.000 2.507 118 F HA 0.517 5.042 4.527 -0.003 0.000 0.328 118 F C -2.158 173.597 175.800 -0.074 0.000 1.136 118 F CA -2.204 55.819 58.000 0.039 0.000 0.930 118 F CB 1.256 40.278 39.000 0.036 0.000 1.166 118 F HN 0.248 nan 8.300 nan 0.000 0.436 119 P HA 0.171 nan 4.420 nan 0.000 0.272 119 P C -2.599 174.566 177.300 -0.225 0.000 1.240 119 P CA -1.363 61.423 63.100 -0.523 0.000 0.791 119 P CB -0.002 31.129 31.700 -0.948 0.000 0.978 120 P HA 0.016 nan 4.420 nan 0.000 0.269 120 P C 0.093 177.269 177.300 -0.208 0.000 1.209 120 P CA 0.170 63.092 63.100 -0.297 0.000 0.776 120 P CB 0.181 31.553 31.700 -0.547 0.000 0.876 121 S N 0.752 116.364 115.700 -0.148 0.000 2.592 121 S HA 0.126 4.591 4.470 -0.009 0.000 0.271 121 S C 0.819 175.370 174.600 -0.082 0.000 1.326 121 S CA -0.441 57.701 58.200 -0.097 0.000 1.024 121 S CB 0.479 63.630 63.200 -0.080 0.000 0.921 121 S HN 0.321 nan 8.310 nan 0.000 0.527 122 D N 1.010 121.383 120.400 -0.046 0.000 2.178 122 D HA -0.123 4.512 4.640 -0.009 0.000 0.201 122 D C 1.674 177.957 176.300 -0.027 0.000 0.980 122 D CA 1.436 55.422 54.000 -0.023 0.000 0.842 122 D CB -0.276 40.521 40.800 -0.005 0.000 0.948 122 D HN 0.889 nan 8.370 nan 0.000 0.472 123 E N 0.562 120.741 120.200 -0.035 0.000 2.077 123 E HA -0.226 4.119 4.350 -0.009 0.000 0.193 123 E C 2.022 178.598 176.600 -0.041 0.000 0.989 123 E CA 0.901 57.281 56.400 -0.033 0.000 0.800 123 E CB 0.059 29.738 29.700 -0.035 0.000 0.746 123 E HN 0.241 nan 8.360 nan 0.000 0.452 124 Q N 0.271 120.035 119.800 -0.059 0.000 2.124 124 Q HA -0.164 4.171 4.340 -0.009 0.000 0.202 124 Q C 2.327 178.290 176.000 -0.063 0.000 0.977 124 Q CA 1.176 56.938 55.803 -0.068 0.000 0.850 124 Q CB -0.050 28.631 28.738 -0.096 0.000 0.901 124 Q HN 0.377 nan 8.270 nan 0.000 0.429 125 L N 0.574 121.759 121.223 -0.064 0.000 2.187 125 L HA -0.211 4.124 4.340 -0.009 0.000 0.213 125 L C 2.294 179.157 176.870 -0.013 0.000 1.100 125 L CA 1.236 56.053 54.840 -0.039 0.000 0.765 125 L CB -0.342 41.710 42.059 -0.011 0.000 0.904 125 L HN 0.165 nan 8.230 nan 0.000 0.437 126 K N -0.055 120.337 120.400 -0.013 0.000 2.211 126 K HA -0.158 4.157 4.320 -0.009 0.000 0.204 126 K C 2.255 178.850 176.600 -0.009 0.000 1.047 126 K CA 1.615 57.898 56.287 -0.007 0.000 0.935 126 K CB -0.243 32.252 32.500 -0.009 0.000 0.728 126 K HN 0.401 nan 8.250 nan 0.000 0.452 127 S N -0.435 115.255 115.700 -0.017 0.000 2.481 127 S HA 0.012 4.476 4.470 -0.009 0.000 0.231 127 S C 1.548 176.141 174.600 -0.013 0.000 0.996 127 S CA 0.805 58.995 58.200 -0.018 0.000 0.942 127 S CB 0.015 63.198 63.200 -0.027 0.000 0.768 127 S HN 0.472 nan 8.310 nan 0.000 0.520 128 G N -0.424 108.371 108.800 -0.009 0.000 2.176 128 G HA2 -0.175 3.780 3.960 -0.009 0.000 0.232 128 G HA3 -0.175 3.780 3.960 -0.009 0.000 0.232 128 G C 0.150 175.048 174.900 -0.004 0.000 0.986 128 G CA 0.201 45.301 45.100 0.001 0.000 0.643 128 G HN 0.735 nan 8.290 nan 0.000 0.522 129 T N 0.173 114.712 114.554 -0.025 0.000 2.893 129 T HA 0.793 5.137 4.350 -0.009 0.000 0.291 129 T C -0.265 174.382 174.700 -0.087 0.000 1.028 129 T CA 0.356 62.431 62.100 -0.041 0.000 0.995 129 T CB 2.059 70.902 68.868 -0.042 0.000 1.051 129 T HN 1.483 nan 8.240 nan 0.000 0.470 130 A N 1.675 124.421 122.820 -0.124 0.000 2.343 130 A HA 0.759 5.074 4.320 -0.009 0.000 0.308 130 A C -0.350 177.102 177.584 -0.220 0.000 1.092 130 A CA -0.697 51.187 52.037 -0.254 0.000 0.751 130 A CB 1.117 19.857 19.000 -0.434 0.000 1.203 130 A HN 0.658 nan 8.150 nan 0.000 0.452 131 S N 0.922 116.493 115.700 -0.216 0.000 2.449 131 S HA 0.590 5.055 4.470 -0.009 0.000 0.310 131 S C -0.362 174.139 174.600 -0.164 0.000 1.096 131 S CA -0.506 57.595 58.200 -0.166 0.000 1.095 131 S CB 1.393 64.530 63.200 -0.105 0.000 1.007 131 S HN 0.634 nan 8.310 nan 0.000 0.474 132 V N 3.554 123.369 119.914 -0.165 0.000 2.417 132 V HA 0.552 4.667 4.120 -0.009 0.000 0.291 132 V C -0.340 175.828 176.094 0.124 0.000 1.024 132 V CA -0.712 61.568 62.300 -0.034 0.000 0.861 132 V CB 1.522 33.280 31.823 -0.109 0.000 0.985 132 V HN 0.650 nan 8.190 nan 0.000 0.436 133 V N 3.546 123.694 119.914 0.391 0.000 2.495 133 V HA 0.439 4.554 4.120 -0.009 0.000 0.298 133 V C -0.306 176.187 176.094 0.664 0.000 1.031 133 V CA -0.472 62.130 62.300 0.503 0.000 0.871 133 V CB 1.875 33.904 31.823 0.344 0.000 0.988 133 V HN 1.029 nan 8.190 nan 0.000 0.432 134 c N 6.856 125.807 118.600 0.585 0.000 2.319 134 c HA 0.780 5.344 4.570 -0.009 0.000 0.323 134 c C -0.550 173.703 174.090 0.272 0.000 1.277 134 c CA -0.607 55.894 56.329 0.286 0.000 1.517 134 c CB 0.382 42.832 42.510 -0.100 0.000 2.206 134 c HN 0.836 nan 8.230 nan 0.000 0.486 135 L N 6.849 128.254 121.223 0.302 0.000 2.307 135 L HA 0.766 5.101 4.340 -0.009 0.000 0.284 135 L C -1.206 175.820 176.870 0.259 0.000 1.023 135 L CA -0.095 54.940 54.840 0.325 0.000 0.810 135 L CB 1.304 43.635 42.059 0.453 0.000 1.231 135 L HN 0.577 nan 8.230 nan 0.000 0.423 136 L N 5.263 126.614 121.223 0.214 0.000 2.294 136 L HA 0.517 4.852 4.340 -0.009 0.000 0.283 136 L C -0.396 176.698 176.870 0.373 0.000 1.015 136 L CA -0.082 54.851 54.840 0.156 0.000 0.831 136 L CB 1.001 43.008 42.059 -0.087 0.000 1.217 136 L HN 0.612 nan 8.230 nan 0.000 0.420 137 N N 2.698 121.613 118.700 0.357 0.000 2.400 137 N HA 0.374 5.109 4.740 -0.009 0.000 0.288 137 N C -0.585 175.115 175.510 0.317 0.000 1.024 137 N CA -0.273 52.983 53.050 0.344 0.000 0.894 137 N CB 0.795 39.490 38.487 0.346 0.000 1.173 137 N HN 0.381 nan 8.380 nan 0.000 0.487 138 N N 1.548 120.373 118.700 0.209 0.000 2.671 138 N HA -0.220 4.514 4.740 -0.009 0.000 0.261 138 N C -1.391 174.206 175.510 0.146 0.000 1.053 138 N CA 0.892 53.998 53.050 0.094 0.000 0.732 138 N CB -1.492 37.046 38.487 0.086 0.000 0.887 138 N HN 0.486 nan 8.380 nan 0.000 0.546 139 F N -1.401 118.592 119.950 0.073 0.000 2.598 139 F HA 0.844 5.365 4.527 -0.009 0.000 0.327 139 F C -0.464 175.475 175.800 0.231 0.000 1.057 139 F CA -1.403 56.613 58.000 0.026 0.000 0.957 139 F CB 1.439 40.305 39.000 -0.224 0.000 1.278 139 F HN 0.041 nan 8.300 nan 0.000 0.484 140 Y N 2.012 122.497 120.300 0.307 0.000 2.480 140 Y HA 0.524 5.069 4.550 -0.010 0.000 0.329 140 Y C -2.994 173.186 175.900 0.466 0.000 1.127 140 Y CA -2.251 56.049 58.100 0.333 0.000 1.037 140 Y CB 2.426 40.986 38.460 0.167 0.000 1.320 140 Y HN 0.522 nan 8.280 nan 0.000 0.446 141 P HA 0.220 nan 4.420 nan 0.000 0.279 141 P C 0.120 177.331 177.300 -0.148 0.000 1.282 141 P CA -0.141 62.370 63.100 -0.981 0.000 0.788 141 P CB 1.134 32.382 31.700 -0.755 0.000 1.139 142 R N -0.459 119.816 120.500 -0.376 0.000 2.152 142 R HA -0.101 4.234 4.340 -0.009 0.000 0.232 142 R C 0.087 176.412 176.300 0.041 0.000 1.117 142 R CA 1.078 56.945 56.100 -0.388 0.000 0.981 142 R CB -0.253 29.532 30.300 -0.859 0.000 0.870 142 R HN 0.478 nan 8.270 nan 0.000 0.451 143 E N 0.168 120.348 120.200 -0.033 0.000 2.366 143 E HA 0.264 4.609 4.350 -0.009 0.000 0.266 143 E C -0.986 175.630 176.600 0.026 0.000 1.015 143 E CA 0.357 56.738 56.400 -0.031 0.000 0.906 143 E CB 1.516 31.154 29.700 -0.103 0.000 0.979 143 E HN 0.364 nan 8.360 nan 0.000 0.443 144 A N 3.433 126.258 122.820 0.007 0.000 2.606 144 A HA 0.643 4.957 4.320 -0.009 0.000 0.293 144 A C -1.207 176.339 177.584 -0.063 0.000 1.082 144 A CA -0.877 51.134 52.037 -0.043 0.000 0.685 144 A CB 1.537 20.421 19.000 -0.193 0.000 1.284 144 A HN 0.433 nan 8.150 nan 0.000 0.408 145 K N 1.200 121.552 120.400 -0.082 0.000 2.376 145 K HA 0.676 4.990 4.320 -0.009 0.000 0.257 145 K C -1.746 174.791 176.600 -0.105 0.000 0.939 145 K CA -0.422 55.821 56.287 -0.073 0.000 0.809 145 K CB 1.799 34.262 32.500 -0.062 0.000 1.121 145 K HN 0.480 nan 8.250 nan 0.000 0.425 146 V N 4.517 124.370 119.914 -0.101 0.000 2.448 146 V HA 0.329 4.444 4.120 -0.009 0.000 0.295 146 V C -0.698 175.303 176.094 -0.155 0.000 1.025 146 V CA -0.750 61.447 62.300 -0.172 0.000 0.859 146 V CB 1.564 33.277 31.823 -0.182 0.000 0.988 146 V HN 0.794 nan 8.190 nan 0.000 0.431 147 Q N 3.204 122.882 119.800 -0.204 0.000 2.330 147 Q HA 0.415 4.750 4.340 -0.009 0.000 0.269 147 Q C -1.555 174.335 176.000 -0.183 0.000 1.022 147 Q CA -0.486 55.250 55.803 -0.112 0.000 0.796 147 Q CB 2.753 31.452 28.738 -0.065 0.000 1.271 147 Q HN 0.721 nan 8.270 nan 0.000 0.450 148 W N 2.356 123.657 121.300 0.001 0.000 2.365 148 W HA 0.387 5.041 4.660 -0.010 0.000 0.316 148 W C 0.067 176.570 176.519 -0.027 0.000 1.164 148 W CA -0.364 56.984 57.345 0.006 0.000 1.204 148 W CB 1.123 30.604 29.460 0.035 0.000 1.213 148 W HN 0.208 nan 8.180 nan 0.000 0.539 149 K N 2.229 122.763 120.400 0.223 0.000 2.427 149 K HA 0.633 4.948 4.320 -0.009 0.000 0.252 149 K C -1.472 175.116 176.600 -0.021 0.000 0.931 149 K CA -1.061 55.260 56.287 0.057 0.000 0.793 149 K CB 2.550 35.042 32.500 -0.012 0.000 1.211 149 K HN 0.132 nan 8.250 nan 0.000 0.426 150 V N 2.796 122.621 119.914 -0.147 0.000 2.443 150 V HA 0.112 4.227 4.120 -0.009 0.000 0.293 150 V C -0.571 175.316 176.094 -0.346 0.000 1.021 150 V CA -0.744 61.325 62.300 -0.385 0.000 0.848 150 V CB 1.316 32.884 31.823 -0.425 0.000 0.998 150 V HN 0.858 nan 8.190 nan 0.000 0.424 151 D N 4.589 124.793 120.400 -0.326 0.000 2.701 151 D HA -0.206 4.429 4.640 -0.009 0.000 0.235 151 D C 0.944 177.168 176.300 -0.127 0.000 1.155 151 D CA 1.286 55.179 54.000 -0.178 0.000 0.649 151 D CB -0.825 39.921 40.800 -0.090 0.000 1.050 151 D HN 0.854 nan 8.370 nan 0.000 0.425 152 N N -3.408 115.219 118.700 -0.122 0.000 2.936 152 N HA -0.224 4.510 4.740 -0.009 0.000 0.236 152 N C 0.181 175.647 175.510 -0.072 0.000 0.930 152 N CA 1.364 54.365 53.050 -0.082 0.000 0.966 152 N CB -1.374 37.076 38.487 -0.061 0.000 1.090 152 N HN 0.602 nan 8.380 nan 0.000 0.592 153 A N 0.707 123.470 122.820 -0.096 0.000 2.320 153 A HA 0.542 4.857 4.320 -0.009 0.000 0.287 153 A C 0.440 177.994 177.584 -0.050 0.000 1.181 153 A CA -0.453 51.538 52.037 -0.077 0.000 0.831 153 A CB 0.553 19.488 19.000 -0.108 0.000 1.102 153 A HN 0.262 nan 8.150 nan 0.000 0.513 154 L N 2.763 123.972 121.223 -0.022 0.000 2.462 154 L HA 0.198 4.532 4.340 -0.009 0.000 0.272 154 L C -0.017 176.867 176.870 0.023 0.000 1.166 154 L CA 0.586 55.432 54.840 0.010 0.000 0.880 154 L CB 0.402 42.465 42.059 0.007 0.000 1.142 154 L HN 0.659 nan 8.230 nan 0.000 0.473 155 Q N 3.648 123.489 119.800 0.069 0.000 2.243 155 Q HA 0.420 4.754 4.340 -0.009 0.000 0.252 155 Q C -0.682 175.367 176.000 0.081 0.000 0.909 155 Q CA -0.133 55.710 55.803 0.066 0.000 0.922 155 Q CB 1.633 30.428 28.738 0.095 0.000 1.215 155 Q HN 0.706 nan 8.270 nan 0.000 0.427 156 S N -0.159 115.570 115.700 0.049 0.000 2.571 156 S HA 0.611 5.075 4.470 -0.009 0.000 0.284 156 S C 0.384 175.005 174.600 0.035 0.000 1.128 156 S CA 0.415 58.646 58.200 0.050 0.000 0.970 156 S CB 0.936 64.157 63.200 0.036 0.000 1.039 156 S HN 0.854 nan 8.310 nan 0.000 0.485 157 G N 3.942 112.766 108.800 0.040 0.000 2.194 157 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.236 157 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.236 157 G C 0.148 175.058 174.900 0.017 0.000 0.987 157 G CA 0.385 45.501 45.100 0.027 0.000 0.635 157 G HN 1.097 nan 8.290 nan 0.000 0.520 158 N N 0.349 119.054 118.700 0.008 0.000 2.282 158 N HA 0.395 5.130 4.740 -0.009 0.000 0.240 158 N C 0.192 175.671 175.510 -0.051 0.000 1.182 158 N CA 0.605 53.641 53.050 -0.023 0.000 0.874 158 N CB 0.310 38.774 38.487 -0.038 0.000 1.126 158 N HN 0.922 nan 8.380 nan 0.000 0.516 159 S N -1.042 114.659 115.700 0.002 0.000 2.599 159 S HA 0.634 5.098 4.470 -0.009 0.000 0.287 159 S C -0.930 173.715 174.600 0.075 0.000 1.105 159 S CA -0.771 57.446 58.200 0.028 0.000 0.899 159 S CB 2.371 65.645 63.200 0.124 0.000 1.100 159 S HN 0.139 nan 8.310 nan 0.000 0.482 160 Q N 0.329 120.184 119.800 0.092 0.000 2.389 160 Q HA 0.489 4.824 4.340 -0.009 0.000 0.277 160 Q C -1.321 174.755 176.000 0.126 0.000 1.082 160 Q CA -0.673 55.185 55.803 0.092 0.000 0.810 160 Q CB 2.745 31.518 28.738 0.059 0.000 1.374 160 Q HN 0.751 nan 8.270 nan 0.000 0.422 161 E N 0.588 120.856 120.200 0.113 0.000 2.221 161 E HA 0.593 4.937 4.350 -0.009 0.000 0.268 161 E C -1.158 175.501 176.600 0.099 0.000 0.933 161 E CA -0.563 55.909 56.400 0.121 0.000 0.809 161 E CB 2.294 32.062 29.700 0.112 0.000 1.190 161 E HN 0.293 nan 8.360 nan 0.000 0.406 162 S N 1.056 116.821 115.700 0.109 0.000 2.541 162 S HA 0.559 5.023 4.470 -0.009 0.000 0.280 162 S C -1.413 173.257 174.600 0.117 0.000 1.112 162 S CA -0.617 57.641 58.200 0.097 0.000 0.925 162 S CB 1.308 64.558 63.200 0.084 0.000 1.067 162 S HN 0.230 nan 8.310 nan 0.000 0.479 163 V N 3.633 123.612 119.914 0.108 0.000 2.638 163 V HA 0.530 4.644 4.120 -0.009 0.000 0.306 163 V C 0.514 176.683 176.094 0.125 0.000 1.052 163 V CA -0.826 61.553 62.300 0.130 0.000 0.885 163 V CB 1.829 33.716 31.823 0.107 0.000 0.999 163 V HN 1.036 nan 8.190 nan 0.000 0.424 164 T N 1.099 115.735 114.554 0.137 0.000 2.813 164 T HA 0.341 4.685 4.350 -0.009 0.000 0.297 164 T C 0.104 174.895 174.700 0.151 0.000 1.036 164 T CA -0.619 61.545 62.100 0.107 0.000 1.044 164 T CB 0.772 69.675 68.868 0.060 0.000 0.993 164 T HN 0.601 nan 8.240 nan 0.000 0.535 165 E N 0.871 121.123 120.200 0.087 0.000 2.408 165 E HA 0.026 4.371 4.350 -0.009 0.000 0.259 165 E C 0.275 176.836 176.600 -0.065 0.000 1.110 165 E CA -0.144 56.301 56.400 0.075 0.000 0.929 165 E CB 0.426 30.147 29.700 0.036 0.000 0.971 165 E HN 0.733 nan 8.360 nan 0.000 0.438 166 Q N 1.377 121.066 119.800 -0.185 0.000 2.300 166 Q HA -0.060 4.274 4.340 -0.009 0.000 0.280 166 Q C -0.596 175.207 176.000 -0.329 0.000 1.033 166 Q CA 0.084 55.542 55.803 -0.576 0.000 0.903 166 Q CB 0.490 28.915 28.738 -0.522 0.000 1.195 166 Q HN 0.316 nan 8.270 nan 0.000 0.386 167 D N 0.985 121.179 120.400 -0.343 0.000 2.424 167 D HA -0.027 4.608 4.640 -0.009 0.000 0.244 167 D C 0.760 176.954 176.300 -0.176 0.000 1.134 167 D CA 0.409 54.288 54.000 -0.201 0.000 0.881 167 D CB 0.923 41.618 40.800 -0.174 0.000 1.191 167 D HN 0.569 nan 8.370 nan 0.000 0.445 168 S N 2.742 118.373 115.700 -0.115 0.000 2.481 168 S HA -0.085 4.379 4.470 -0.009 0.000 0.231 168 S C 1.306 175.852 174.600 -0.090 0.000 0.996 168 S CA 0.605 58.749 58.200 -0.093 0.000 0.942 168 S CB 0.025 63.196 63.200 -0.049 0.000 0.768 168 S HN 0.487 nan 8.310 nan 0.000 0.520 169 K N 1.141 121.488 120.400 -0.088 0.000 2.214 169 K HA 0.084 4.398 4.320 -0.009 0.000 0.201 169 K C 1.167 177.711 176.600 -0.093 0.000 1.049 169 K CA 1.087 57.330 56.287 -0.074 0.000 0.978 169 K CB 0.032 32.500 32.500 -0.054 0.000 0.842 169 K HN 0.519 nan 8.250 nan 0.000 0.474 170 D N -1.224 119.110 120.400 -0.111 0.000 2.433 170 D HA 0.077 4.711 4.640 -0.009 0.000 0.211 170 D C -0.120 176.076 176.300 -0.173 0.000 1.114 170 D CA -0.039 53.891 54.000 -0.117 0.000 0.837 170 D CB 0.619 41.371 40.800 -0.080 0.000 0.984 170 D HN -0.105 nan 8.370 nan 0.000 0.505 171 S N -0.919 114.645 115.700 -0.226 0.000 3.490 171 S HA -0.184 4.280 4.470 -0.009 0.000 0.301 171 S C 0.577 174.980 174.600 -0.327 0.000 1.233 171 S CA 1.075 59.084 58.200 -0.317 0.000 0.914 171 S CB -2.670 60.312 63.200 -0.364 0.000 1.047 171 S HN 0.853 nan 8.310 nan 0.000 0.602 172 T N -1.306 113.080 114.554 -0.279 0.000 2.897 172 T HA 0.756 5.100 4.350 -0.009 0.000 0.278 172 T C -0.291 174.098 174.700 -0.519 0.000 0.981 172 T CA -0.604 61.353 62.100 -0.238 0.000 0.973 172 T CB 1.010 69.815 68.868 -0.105 0.000 1.092 172 T HN 0.169 nan 8.240 nan 0.000 0.543 173 Y N -0.746 119.331 120.300 -0.371 0.000 2.549 173 Y HA 0.658 5.202 4.550 -0.010 0.000 0.339 173 Y C 0.485 176.025 175.900 -0.601 0.000 1.053 173 Y CA -0.873 56.926 58.100 -0.502 0.000 1.105 173 Y CB 2.540 40.577 38.460 -0.705 0.000 1.258 173 Y HN 0.757 nan 8.280 nan 0.000 0.478 174 S N 1.776 117.423 115.700 -0.089 0.000 2.568 174 S HA 0.747 5.212 4.470 -0.009 0.000 0.293 174 S C -1.712 173.048 174.600 0.266 0.000 1.089 174 S CA -0.795 57.487 58.200 0.138 0.000 0.945 174 S CB 1.916 65.196 63.200 0.133 0.000 1.077 174 S HN 0.570 nan 8.310 nan 0.000 0.485 175 L N 2.177 123.644 121.223 0.406 0.000 2.455 175 L HA 0.728 5.063 4.340 -0.009 0.000 0.264 175 L C -0.859 176.153 176.870 0.237 0.000 0.968 175 L CA -0.260 54.769 54.840 0.315 0.000 0.827 175 L CB 1.981 44.273 42.059 0.388 0.000 1.317 175 L HN 0.803 nan 8.230 nan 0.000 0.407 176 S N 2.049 117.864 115.700 0.192 0.000 2.501 176 S HA 0.736 5.201 4.470 -0.009 0.000 0.301 176 S C -0.677 174.043 174.600 0.199 0.000 1.096 176 S CA -0.617 57.700 58.200 0.196 0.000 1.063 176 S CB 1.848 65.150 63.200 0.170 0.000 1.042 176 S HN 0.620 nan 8.310 nan 0.000 0.494 177 S N 1.410 117.265 115.700 0.258 0.000 2.519 177 S HA 0.667 5.131 4.470 -0.009 0.000 0.309 177 S C -1.021 173.870 174.600 0.485 0.000 1.100 177 S CA -0.466 57.945 58.200 0.352 0.000 1.059 177 S CB 1.036 64.459 63.200 0.372 0.000 1.008 177 S HN 0.811 nan 8.310 nan 0.000 0.478 178 T N 5.240 119.985 114.554 0.319 0.000 2.791 178 T HA 0.413 4.757 4.350 -0.009 0.000 0.288 178 T C -0.761 173.904 174.700 -0.059 0.000 0.999 178 T CA -0.400 61.792 62.100 0.154 0.000 0.952 178 T CB 0.950 69.867 68.868 0.080 0.000 0.938 178 T HN 0.538 nan 8.240 nan 0.000 0.444 179 L N 4.110 125.078 121.223 -0.424 0.000 2.276 179 L HA 0.566 4.901 4.340 -0.009 0.000 0.286 179 L C -0.157 176.508 176.870 -0.342 0.000 1.061 179 L CA 0.346 54.795 54.840 -0.652 0.000 0.807 179 L CB 0.918 42.135 42.059 -1.404 0.000 1.177 179 L HN 0.573 nan 8.230 nan 0.000 0.429 180 T N 6.669 121.098 114.554 -0.209 0.000 2.792 180 T HA 0.671 5.016 4.350 -0.009 0.000 0.280 180 T C -0.457 174.191 174.700 -0.086 0.000 0.990 180 T CA -0.383 61.641 62.100 -0.126 0.000 0.960 180 T CB 0.762 69.583 68.868 -0.078 0.000 0.939 180 T HN 0.449 nan 8.240 nan 0.000 0.439 181 L N 1.762 122.950 121.223 -0.058 0.000 2.376 181 L HA 0.628 4.963 4.340 -0.009 0.000 0.258 181 L C 0.588 177.471 176.870 0.021 0.000 1.013 181 L CA -1.342 53.503 54.840 0.009 0.000 0.822 181 L CB 2.195 44.307 42.059 0.089 0.000 1.388 181 L HN 0.687 nan 8.230 nan 0.000 0.413 182 S N -0.352 115.379 115.700 0.052 0.000 2.584 182 S HA 0.077 4.541 4.470 -0.009 0.000 0.270 182 S C 0.852 175.507 174.600 0.092 0.000 1.346 182 S CA -0.342 57.890 58.200 0.053 0.000 1.018 182 S CB 1.303 64.536 63.200 0.055 0.000 0.899 182 S HN 0.811 nan 8.310 nan 0.000 0.542 183 K N 1.378 121.821 120.400 0.072 0.000 2.063 183 K HA -0.176 4.139 4.320 -0.009 0.000 0.208 183 K C 2.188 178.876 176.600 0.147 0.000 1.048 183 K CA 1.458 57.814 56.287 0.114 0.000 0.928 183 K CB -0.934 31.607 32.500 0.068 0.000 0.713 183 K HN 0.791 nan 8.250 nan 0.000 0.442 184 A N 1.655 124.534 122.820 0.098 0.000 1.883 184 A HA -0.211 4.103 4.320 -0.009 0.000 0.217 184 A C 1.773 179.419 177.584 0.102 0.000 1.186 184 A CA 2.092 54.177 52.037 0.079 0.000 0.624 184 A CB -0.629 18.403 19.000 0.053 0.000 0.822 184 A HN 0.432 nan 8.150 nan 0.000 0.444 185 D N -1.937 118.549 120.400 0.144 0.000 2.117 185 D HA -0.127 4.508 4.640 -0.009 0.000 0.198 185 D C 1.696 178.185 176.300 0.316 0.000 0.982 185 D CA 1.414 55.544 54.000 0.218 0.000 0.828 185 D CB -0.436 40.493 40.800 0.215 0.000 0.967 185 D HN 0.577 nan 8.370 nan 0.000 0.464 186 Y N 1.952 122.356 120.300 0.173 0.000 2.165 186 Y HA -0.167 4.379 4.550 -0.007 0.000 0.286 186 Y C 1.825 177.848 175.900 0.205 0.000 1.155 186 Y CA 1.605 59.829 58.100 0.206 0.000 1.164 186 Y CB -0.064 38.425 38.460 0.049 0.000 0.978 186 Y HN -0.019 nan 8.280 nan 0.000 0.513 187 E N -0.377 119.859 120.200 0.060 0.000 2.482 187 E HA -0.100 4.245 4.350 -0.009 0.000 0.196 187 E C 1.490 178.036 176.600 -0.091 0.000 1.047 187 E CA 0.487 56.856 56.400 -0.052 0.000 0.869 187 E CB 0.018 29.740 29.700 0.037 0.000 0.836 187 E HN 0.487 nan 8.360 nan 0.000 0.520 188 K N -0.077 120.252 120.400 -0.119 0.000 2.404 188 K HA 0.091 4.406 4.320 -0.009 0.000 0.194 188 K C 0.217 176.466 176.600 -0.584 0.000 1.023 188 K CA 0.252 56.349 56.287 -0.316 0.000 1.094 188 K CB 0.452 32.721 32.500 -0.385 0.000 0.841 188 K HN 0.076 nan 8.250 nan 0.000 0.523 189 H N -1.076 117.974 119.070 -0.033 0.000 2.834 189 H HA 0.197 4.747 4.556 -0.009 0.000 0.369 189 H C 0.295 175.579 175.328 -0.074 0.000 1.174 189 H CA -0.516 55.480 56.048 -0.085 0.000 1.165 189 H CB 2.335 32.007 29.762 -0.150 0.000 1.820 189 H HN -0.238 nan 8.280 nan 0.000 0.558 190 K N 0.414 120.800 120.400 -0.023 0.000 2.353 190 K HA 0.180 4.495 4.320 -0.009 0.000 0.206 190 K C -0.360 176.204 176.600 -0.059 0.000 1.191 190 K CA 0.490 56.776 56.287 -0.001 0.000 0.897 190 K CB 0.403 32.893 32.500 -0.016 0.000 1.283 190 K HN 0.255 nan 8.250 nan 0.000 0.477 191 V N 2.898 122.660 119.914 -0.253 0.000 2.370 191 V HA 0.354 4.468 4.120 -0.009 0.000 0.279 191 V C -1.132 174.621 176.094 -0.568 0.000 1.029 191 V CA -0.660 61.477 62.300 -0.271 0.000 0.870 191 V CB 0.741 32.459 31.823 -0.174 0.000 0.984 191 V HN 0.107 nan 8.190 nan 0.000 0.451 192 Y N 2.938 122.994 120.300 -0.407 0.000 2.328 192 Y HA 0.757 5.302 4.550 -0.008 0.000 0.336 192 Y C 0.298 176.056 175.900 -0.236 0.000 0.960 192 Y CA -0.459 57.419 58.100 -0.371 0.000 1.134 192 Y CB 2.090 40.089 38.460 -0.769 0.000 1.166 192 Y HN 0.736 nan 8.280 nan 0.000 0.464 193 A N 2.009 124.887 122.820 0.097 0.000 2.449 193 A HA 0.666 4.980 4.320 -0.009 0.000 0.302 193 A C -1.561 176.017 177.584 -0.011 0.000 1.048 193 A CA -0.731 51.327 52.037 0.035 0.000 0.708 193 A CB 1.080 20.055 19.000 -0.042 0.000 1.274 193 A HN 0.831 nan 8.150 nan 0.000 0.410 194 c N 1.631 120.095 118.600 -0.227 0.000 2.322 194 c HA 0.778 5.343 4.570 -0.009 0.000 0.324 194 c C -0.280 173.608 174.090 -0.337 0.000 1.284 194 c CA -0.225 55.758 56.329 -0.577 0.000 1.606 194 c CB 0.188 42.266 42.510 -0.720 0.000 2.251 194 c HN 0.912 nan 8.230 nan 0.000 0.502 195 E N 4.441 124.448 120.200 -0.320 0.000 2.185 195 E HA 0.608 4.952 4.350 -0.009 0.000 0.261 195 E C -1.534 174.943 176.600 -0.205 0.000 0.879 195 E CA -0.374 55.902 56.400 -0.207 0.000 0.756 195 E CB 1.617 31.231 29.700 -0.144 0.000 1.152 195 E HN 0.620 nan 8.360 nan 0.000 0.416 196 V N 3.881 123.686 119.914 -0.181 0.000 2.417 196 V HA 0.397 4.511 4.120 -0.009 0.000 0.291 196 V C -0.202 175.817 176.094 -0.124 0.000 1.024 196 V CA -0.514 61.681 62.300 -0.175 0.000 0.861 196 V CB 1.885 33.585 31.823 -0.204 0.000 0.985 196 V HN 0.720 nan 8.190 nan 0.000 0.436 197 T N 4.802 119.295 114.554 -0.103 0.000 2.807 197 T HA 0.572 4.917 4.350 -0.009 0.000 0.279 197 T C -0.876 173.807 174.700 -0.029 0.000 0.993 197 T CA -0.342 61.718 62.100 -0.065 0.000 0.970 197 T CB 0.686 69.513 68.868 -0.068 0.000 0.950 197 T HN 0.785 nan 8.240 nan 0.000 0.441 198 H N 1.988 120.983 119.070 -0.125 0.000 3.079 198 H HA 0.143 4.694 4.556 -0.009 0.000 0.356 198 H C 0.506 175.792 175.328 -0.071 0.000 1.221 198 H CA -0.521 55.453 56.048 -0.122 0.000 1.185 198 H CB 2.016 31.675 29.762 -0.172 0.000 1.882 198 H HN 0.732 nan 8.280 nan 0.000 0.543 199 Q N 1.879 121.363 119.800 -0.526 0.000 2.364 199 Q HA 0.000 4.335 4.340 -0.009 0.000 0.207 199 Q C 1.039 177.011 176.000 -0.047 0.000 0.970 199 Q CA 1.448 57.105 55.803 -0.244 0.000 0.888 199 Q CB 0.013 28.589 28.738 -0.270 0.000 0.951 199 Q HN 0.675 nan 8.270 nan 0.000 0.469 200 G N 1.074 109.981 108.800 0.179 0.000 2.813 200 G HA2 0.171 4.125 3.960 -0.009 0.000 0.209 200 G HA3 0.171 4.125 3.960 -0.009 0.000 0.209 200 G C 0.309 175.294 174.900 0.141 0.000 1.150 200 G CA -0.257 44.986 45.100 0.239 0.000 0.785 200 G HN 0.167 nan 8.290 nan 0.000 0.535 201 L N 1.420 122.709 121.223 0.110 0.000 2.296 201 L HA 0.229 4.564 4.340 -0.009 0.000 0.286 201 L C 1.749 178.625 176.870 0.011 0.000 1.023 201 L CA -0.549 54.313 54.840 0.038 0.000 0.812 201 L CB 2.011 44.078 42.059 0.014 0.000 1.223 201 L HN 0.176 nan 8.230 nan 0.000 0.421 202 S N 0.752 116.453 115.700 0.002 0.000 2.399 202 S HA -0.056 4.409 4.470 -0.009 0.000 0.231 202 S C 0.735 175.326 174.600 -0.016 0.000 1.022 202 S CA 0.642 58.838 58.200 -0.007 0.000 0.983 202 S CB -0.143 63.053 63.200 -0.006 0.000 0.803 202 S HN 0.709 nan 8.310 nan 0.000 0.480 203 S N 0.228 115.915 115.700 -0.022 0.000 2.588 203 S HA 0.723 5.188 4.470 -0.009 0.000 0.275 203 S C -3.501 171.076 174.600 -0.039 0.000 1.130 203 S CA -1.747 56.435 58.200 -0.030 0.000 0.855 203 S CB 1.069 64.251 63.200 -0.030 0.000 1.116 203 S HN 0.046 nan 8.310 nan 0.000 0.472 204 P HA 0.289 nan 4.420 nan 0.000 0.268 204 P C -1.021 176.235 177.300 -0.073 0.000 1.205 204 P CA -0.402 62.660 63.100 -0.063 0.000 0.771 204 P CB 0.400 32.060 31.700 -0.067 0.000 0.858 205 V N 3.699 123.558 119.914 -0.092 0.000 2.407 205 V HA 0.271 4.385 4.120 -0.009 0.000 0.278 205 V C 0.320 176.341 176.094 -0.121 0.000 1.037 205 V CA 0.080 62.317 62.300 -0.105 0.000 0.900 205 V CB 1.320 33.069 31.823 -0.124 0.000 0.983 205 V HN 0.533 nan 8.190 nan 0.000 0.459 206 T N 5.937 120.426 114.554 -0.108 0.000 2.779 206 T HA 0.469 4.813 4.350 -0.009 0.000 0.280 206 T C -0.373 174.267 174.700 -0.101 0.000 0.987 206 T CA -0.800 61.234 62.100 -0.111 0.000 0.966 206 T CB 1.029 69.845 68.868 -0.087 0.000 0.933 206 T HN 0.403 nan 8.240 nan 0.000 0.442 207 K N 2.498 122.832 120.400 -0.109 0.000 2.221 207 K HA 0.748 5.063 4.320 -0.009 0.000 0.258 207 K C -0.235 176.358 176.600 -0.012 0.000 0.944 207 K CA -0.672 55.573 56.287 -0.069 0.000 0.823 207 K CB 1.975 34.418 32.500 -0.095 0.000 1.113 207 K HN 0.806 nan 8.250 nan 0.000 0.431 208 S N 1.105 116.831 115.700 0.044 0.000 2.607 208 S HA 0.829 5.293 4.470 -0.009 0.000 0.273 208 S C -0.881 173.832 174.600 0.189 0.000 1.148 208 S CA -0.943 57.295 58.200 0.064 0.000 0.833 208 S CB 1.184 64.376 63.200 -0.013 0.000 1.130 208 S HN 0.489 nan 8.310 nan 0.000 0.470 209 F N -0.862 119.177 119.950 0.150 0.000 2.643 209 F HA 0.770 5.292 4.527 -0.008 0.000 0.314 209 F C -1.323 174.590 175.800 0.187 0.000 1.096 209 F CA -1.088 56.998 58.000 0.145 0.000 0.953 209 F CB 0.996 40.084 39.000 0.147 0.000 1.345 209 F HN 0.472 nan 8.300 nan 0.000 0.468 210 N N 1.758 120.648 118.700 0.315 0.000 2.408 210 N HA 0.275 5.009 4.740 -0.009 0.000 0.280 210 N C -0.904 174.842 175.510 0.394 0.000 1.002 210 N CA -0.671 52.516 53.050 0.229 0.000 0.907 210 N CB 1.934 40.503 38.487 0.136 0.000 1.161 210 N HN 0.754 nan 8.380 nan 0.000 0.488 211 R N 0.960 121.683 120.500 0.372 0.000 2.538 211 R HA 0.190 4.525 4.340 -0.009 0.000 0.282 211 R C 0.885 177.293 176.300 0.179 0.000 1.009 211 R CA 1.315 57.605 56.100 0.318 0.000 1.063 211 R CB -0.143 30.193 30.300 0.060 0.000 0.945 211 R HN 0.822 nan 8.270 nan 0.000 0.414 212 G N 2.549 111.449 108.800 0.166 0.000 2.195 212 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.246 212 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.246 212 G C -0.129 174.828 174.900 0.095 0.000 0.984 212 G CA 0.411 45.573 45.100 0.103 0.000 0.633 212 G HN 0.638 nan 8.290 nan 0.000 0.525 213 E N 0.000 120.275 120.200 0.124 0.000 2.725 213 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 213 E CA 0.000 56.461 56.400 0.101 0.000 0.976 213 E CB 0.000 29.764 29.700 0.106 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440