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 2zqb_1_C DATA FIRST_RESID 4 DATA SEQUENCE LKLIHIFTDG SCLGNPGPGG YGIVMKYKGH TKEMSGGFSL TTNNRMELLA DATA SEQUENCE PIVALEALKE PCKIILTSDS QYVRQGIMTW IHGWKKNGWM TSNGTPVKNV DATA SEQUENCE DLWKRLDKAA QLHQIDWRWV KGHAGHAENE RCHQLARAAA EANPTQIDTG DATA SEQUENCE Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.863 176.870 -0.011 0.000 1.165 4 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 4 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 5 K N 1.854 122.242 120.400 -0.021 0.000 2.504 5 K HA 0.268 4.588 4.320 -0.000 0.000 0.278 5 K C -0.463 176.092 176.600 -0.076 0.000 1.025 5 K CA 0.110 56.370 56.287 -0.044 0.000 1.093 5 K CB 0.472 32.899 32.500 -0.122 0.000 0.873 5 K HN 0.389 nan 8.250 nan 0.000 0.483 6 L N 7.393 128.606 121.223 -0.017 0.000 2.294 6 L HA 0.454 4.794 4.340 -0.000 0.000 0.283 6 L C -1.054 175.803 176.870 -0.021 0.000 1.015 6 L CA -0.210 54.611 54.840 -0.032 0.000 0.831 6 L CB 0.782 42.849 42.059 0.014 0.000 1.217 6 L HN 0.427 nan 8.230 nan 0.000 0.420 7 I N 3.785 124.268 120.570 -0.145 0.000 2.608 7 I HA 0.406 4.576 4.170 -0.000 0.000 0.295 7 I C -0.650 175.316 176.117 -0.252 0.000 1.049 7 I CA -0.702 60.520 61.300 -0.129 0.000 1.063 7 I CB 1.942 39.824 38.000 -0.196 0.000 1.248 7 I HN 0.558 nan 8.210 nan 0.000 0.424 8 H N 5.874 124.889 119.070 -0.092 0.000 2.481 8 H HA 0.620 5.176 4.556 -0.000 0.000 0.333 8 H C -0.852 174.350 175.328 -0.210 0.000 1.066 8 H CA -0.445 55.488 56.048 -0.191 0.000 1.209 8 H CB 2.835 32.586 29.762 -0.018 0.000 1.445 8 H HN 0.410 nan 8.280 nan 0.000 0.488 9 I N 4.468 124.787 120.570 -0.419 0.000 2.534 9 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 9 I C -1.106 174.699 176.117 -0.521 0.000 1.077 9 I CA -0.518 60.609 61.300 -0.289 0.000 1.051 9 I CB 1.638 39.488 38.000 -0.250 0.000 1.234 9 I HN 0.324 nan 8.210 nan 0.000 0.425 10 F N 3.231 123.193 119.950 0.021 0.000 2.520 10 F HA 0.654 5.181 4.527 -0.000 0.000 0.322 10 F C 0.369 176.212 175.800 0.071 0.000 1.103 10 F CA -0.754 57.274 58.000 0.047 0.000 0.926 10 F CB 2.401 41.446 39.000 0.074 0.000 1.154 10 F HN 0.337 nan 8.300 nan 0.000 0.453 11 T N -1.171 113.530 114.554 0.244 0.000 2.900 11 T HA 0.709 5.059 4.350 -0.000 0.000 0.295 11 T C -1.615 173.227 174.700 0.238 0.000 1.044 11 T CA -0.638 61.592 62.100 0.217 0.000 0.995 11 T CB 2.555 71.526 68.868 0.172 0.000 1.072 11 T HN 0.488 nan 8.240 nan 0.000 0.473 12 D N -0.588 119.949 120.400 0.228 0.000 2.602 12 D HA 0.714 5.354 4.640 -0.000 0.000 0.236 12 D C -0.626 175.802 176.300 0.214 0.000 1.209 12 D CA -0.116 54.019 54.000 0.226 0.000 0.831 12 D CB 2.276 43.212 40.800 0.227 0.000 1.478 12 D HN 1.035 nan 8.370 nan 0.000 0.438 13 G N -0.224 108.692 108.800 0.194 0.000 2.563 13 G HA2 0.596 4.556 3.960 -0.000 0.000 0.302 13 G HA3 0.596 4.556 3.960 -0.000 0.000 0.302 13 G C -1.232 173.744 174.900 0.126 0.000 1.301 13 G CA -0.399 44.798 45.100 0.162 0.000 0.965 13 G HN 0.297 nan 8.290 nan 0.000 0.480 14 S N -1.187 114.561 115.700 0.081 0.000 2.607 14 S HA 0.585 5.055 4.470 -0.000 0.000 0.273 14 S C -0.325 174.290 174.600 0.024 0.000 1.148 14 S CA -0.231 58.002 58.200 0.055 0.000 0.833 14 S CB 1.844 65.053 63.200 0.015 0.000 1.130 14 S HN 0.826 nan 8.310 nan 0.000 0.470 15 C N 1.328 120.638 119.300 0.016 0.000 3.913 15 C HA 0.479 4.939 4.460 -0.000 0.000 0.535 15 C C -0.394 174.591 174.990 -0.009 0.000 1.470 15 C CA -0.181 58.834 59.018 -0.006 0.000 2.358 15 C CB -1.224 26.503 27.740 -0.022 0.000 3.527 15 C HN 0.897 nan 8.230 nan 0.000 0.611 16 L N 1.779 123.004 121.223 0.003 0.000 3.550 16 L HA -0.061 4.279 4.340 -0.000 0.000 0.523 16 L C 0.441 177.308 176.870 -0.005 0.000 1.312 16 L CA 0.682 55.522 54.840 -0.000 0.000 0.864 16 L CB -2.615 39.439 42.059 -0.008 0.000 1.592 16 L HN 0.808 nan 8.230 nan 0.000 0.859 17 G N 0.442 109.242 108.800 0.000 0.000 2.716 17 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 17 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 17 G C -0.622 174.266 174.900 -0.020 0.000 1.337 17 G CA -0.039 45.059 45.100 -0.004 0.000 0.829 17 G HN 0.735 nan 8.290 nan 0.000 0.599 18 N N 1.362 120.048 118.700 -0.022 0.000 2.699 18 N HA 0.358 5.098 4.740 -0.000 0.000 0.271 18 N C -2.286 173.204 175.510 -0.032 0.000 1.216 18 N CA -0.820 52.204 53.050 -0.043 0.000 0.844 18 N CB 1.562 40.029 38.487 -0.033 0.000 1.462 18 N HN 0.593 nan 8.380 nan 0.000 0.555 19 P HA 0.631 nan 4.420 nan 0.000 0.274 19 P C 0.147 177.387 177.300 -0.101 0.000 1.256 19 P CA 0.015 63.030 63.100 -0.141 0.000 0.795 19 P CB 1.062 32.640 31.700 -0.204 0.000 1.038 20 G N -0.988 107.735 108.800 -0.130 0.000 2.320 20 G HA2 0.371 4.331 3.960 -0.000 0.000 0.296 20 G HA3 0.371 4.331 3.960 -0.000 0.000 0.296 20 G C -3.396 171.471 174.900 -0.056 0.000 1.306 20 G CA -0.864 44.197 45.100 -0.066 0.000 0.836 20 G HN 0.361 nan 8.290 nan 0.000 0.517 21 P HA 0.426 nan 4.420 nan 0.000 0.267 21 P C 0.311 177.611 177.300 -0.001 0.000 1.200 21 P CA 0.599 63.697 63.100 -0.004 0.000 0.772 21 P CB 1.169 32.864 31.700 -0.008 0.000 0.855 22 G N 0.269 109.094 108.800 0.042 0.000 2.690 22 G HA2 0.710 4.670 3.960 -0.000 0.000 0.291 22 G HA3 0.710 4.670 3.960 -0.000 0.000 0.291 22 G C -1.212 173.753 174.900 0.108 0.000 1.403 22 G CA -0.711 44.421 45.100 0.053 0.000 0.864 22 G HN 0.670 nan 8.290 nan 0.000 0.480 23 G N -1.400 107.447 108.800 0.077 0.000 2.660 23 G HA2 0.747 4.707 3.960 -0.000 0.000 0.290 23 G HA3 0.747 4.707 3.960 -0.000 0.000 0.290 23 G C -1.584 173.368 174.900 0.087 0.000 1.432 23 G CA -0.604 44.526 45.100 0.049 0.000 0.807 23 G HN 1.358 nan 8.290 nan 0.000 0.485 24 Y N -1.383 118.974 120.300 0.095 0.000 2.570 24 Y HA 0.855 5.405 4.550 -0.000 0.000 0.345 24 Y C 0.097 176.034 175.900 0.062 0.000 1.014 24 Y CA -1.249 56.900 58.100 0.082 0.000 1.063 24 Y CB 2.225 40.745 38.460 0.099 0.000 1.272 24 Y HN 0.852 nan 8.280 nan 0.000 0.477 25 G N 2.512 111.475 108.800 0.272 0.000 2.662 25 G HA2 0.697 4.657 3.960 -0.000 0.000 0.302 25 G HA3 0.697 4.657 3.960 -0.000 0.000 0.302 25 G C -1.964 173.078 174.900 0.237 0.000 1.389 25 G CA -0.989 44.208 45.100 0.162 0.000 0.998 25 G HN 0.757 nan 8.290 nan 0.000 0.502 26 I N 1.034 121.726 120.570 0.204 0.000 2.656 26 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 26 I C -0.828 175.390 176.117 0.169 0.000 1.144 26 I CA -1.098 60.322 61.300 0.199 0.000 1.038 26 I CB 2.744 40.861 38.000 0.194 0.000 1.244 26 I HN 0.194 nan 8.210 nan 0.000 0.420 27 V N 6.259 126.302 119.914 0.215 0.000 2.540 27 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 27 V C -0.339 175.923 176.094 0.281 0.000 1.035 27 V CA -0.425 61.999 62.300 0.206 0.000 0.873 27 V CB 2.111 34.014 31.823 0.133 0.000 0.992 27 V HN 0.629 nan 8.190 nan 0.000 0.428 28 M N 4.975 124.696 119.600 0.202 0.000 2.253 28 M HA 0.529 5.009 4.480 -0.000 0.000 0.314 28 M C -0.748 175.676 176.300 0.208 0.000 1.019 28 M CA -0.531 54.877 55.300 0.180 0.000 0.932 28 M CB 1.983 34.642 32.600 0.099 0.000 1.606 28 M HN 0.465 nan 8.290 nan 0.000 0.430 29 K N 2.562 123.114 120.400 0.252 0.000 2.324 29 K HA 0.508 4.828 4.320 -0.000 0.000 0.253 29 K C -1.879 174.901 176.600 0.299 0.000 0.932 29 K CA -0.715 55.731 56.287 0.264 0.000 0.799 29 K CB 2.679 35.345 32.500 0.277 0.000 1.154 29 K HN 0.521 nan 8.250 nan 0.000 0.425 30 Y N 3.813 124.154 120.300 0.068 0.000 2.294 30 Y HA 0.143 4.693 4.550 -0.000 0.000 0.329 30 Y C -0.167 175.657 175.900 -0.126 0.000 1.135 30 Y CA -0.757 57.331 58.100 -0.019 0.000 1.213 30 Y CB 0.151 38.572 38.460 -0.064 0.000 1.141 30 Y HN 0.785 nan 8.280 nan 0.000 0.446 31 K N 1.909 122.184 120.400 -0.209 0.000 1.867 31 K HA -0.286 4.034 4.320 -0.000 0.000 0.140 31 K C 1.123 177.668 176.600 -0.091 0.000 1.408 31 K CA 1.765 57.887 56.287 -0.276 0.000 0.461 31 K CB -1.447 30.703 32.500 -0.582 0.000 0.594 31 K HN 0.788 nan 8.250 nan 0.000 0.888 32 G N 1.072 109.896 108.800 0.040 0.000 2.572 32 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 32 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 32 G C -0.121 174.955 174.900 0.293 0.000 1.133 32 G CA 0.535 45.764 45.100 0.215 0.000 0.791 32 G HN 0.402 nan 8.290 nan 0.000 0.538 33 H N 1.087 120.160 119.070 0.003 0.000 2.944 33 H HA 0.392 4.948 4.556 -0.000 0.000 0.278 33 H C -0.152 175.226 175.328 0.083 0.000 1.083 33 H CA -0.578 55.498 56.048 0.047 0.000 1.479 33 H CB 0.004 29.811 29.762 0.074 0.000 1.486 33 H HN -0.132 nan 8.280 nan 0.000 0.493 34 T N 4.953 119.611 114.554 0.173 0.000 2.758 34 T HA 0.418 4.768 4.350 -0.000 0.000 0.285 34 T C 0.393 175.158 174.700 0.108 0.000 0.981 34 T CA -0.997 61.179 62.100 0.126 0.000 0.965 34 T CB 1.083 69.992 68.868 0.069 0.000 0.927 34 T HN 0.408 nan 8.240 nan 0.000 0.448 35 K N 2.371 122.842 120.400 0.118 0.000 2.267 35 K HA 0.576 4.896 4.320 -0.000 0.000 0.246 35 K C -0.397 176.255 176.600 0.086 0.000 0.954 35 K CA -0.940 55.402 56.287 0.092 0.000 0.824 35 K CB 2.197 34.754 32.500 0.096 0.000 1.167 35 K HN 0.568 nan 8.250 nan 0.000 0.431 36 E N 1.646 121.886 120.200 0.067 0.000 2.266 36 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 36 E C -1.075 175.564 176.600 0.066 0.000 0.879 36 E CA -0.592 55.846 56.400 0.062 0.000 0.762 36 E CB 2.289 32.010 29.700 0.034 0.000 1.199 36 E HN 0.292 nan 8.360 nan 0.000 0.422 37 M N 1.546 121.198 119.600 0.088 0.000 2.433 37 M HA 0.407 4.887 4.480 -0.000 0.000 0.290 37 M C -1.097 175.260 176.300 0.095 0.000 1.173 37 M CA -0.479 54.892 55.300 0.118 0.000 0.905 37 M CB 2.406 35.122 32.600 0.193 0.000 1.692 37 M HN 0.679 nan 8.290 nan 0.000 0.462 38 S N 0.531 116.210 115.700 -0.034 0.000 2.688 38 S HA 1.035 5.505 4.470 -0.000 0.000 0.275 38 S C -0.793 173.388 174.600 -0.698 0.000 1.175 38 S CA -0.656 57.316 58.200 -0.381 0.000 0.818 38 S CB 2.261 65.311 63.200 -0.250 0.000 1.157 38 S HN 1.115 nan 8.310 nan 0.000 0.482 39 G N -1.223 106.971 108.800 -1.009 0.000 2.633 39 G HA2 0.608 4.568 3.960 -0.000 0.000 0.299 39 G HA3 0.608 4.568 3.960 -0.000 0.000 0.299 39 G C -0.710 173.912 174.900 -0.463 0.000 1.501 39 G CA -0.088 44.603 45.100 -0.681 0.000 0.887 39 G HN 1.174 nan 8.290 nan 0.000 0.561 40 G N -0.712 107.857 108.800 -0.386 0.000 2.519 40 G HA2 0.836 4.796 3.960 -0.000 0.000 0.307 40 G HA3 0.836 4.796 3.960 -0.000 0.000 0.307 40 G C -1.499 173.096 174.900 -0.509 0.000 1.266 40 G CA -0.852 44.102 45.100 -0.243 0.000 0.970 40 G HN 0.525 nan 8.290 nan 0.000 0.481 41 F N -0.412 119.520 119.950 -0.030 0.000 2.613 41 F HA 0.353 4.880 4.527 -0.000 0.000 0.310 41 F C 1.273 177.056 175.800 -0.027 0.000 1.085 41 F CA -0.743 57.249 58.000 -0.012 0.000 0.945 41 F CB 2.695 41.698 39.000 0.005 0.000 1.298 41 F HN 0.490 nan 8.300 nan 0.000 0.455 42 S N 0.582 116.369 115.700 0.145 0.000 2.470 42 S HA 0.254 4.724 4.470 -0.000 0.000 0.225 42 S C -0.154 174.475 174.600 0.048 0.000 1.006 42 S CA 0.273 58.511 58.200 0.063 0.000 0.934 42 S CB 0.303 63.530 63.200 0.045 0.000 0.778 42 S HN 0.413 nan 8.310 nan 0.000 0.517 43 L N 0.683 121.939 121.223 0.055 0.000 2.580 43 L HA 0.648 4.988 4.340 -0.000 0.000 0.266 43 L C -0.585 176.159 176.870 -0.210 0.000 0.955 43 L CA 0.390 55.201 54.840 -0.049 0.000 0.886 43 L CB 1.991 44.065 42.059 0.025 0.000 1.263 43 L HN 0.192 nan 8.230 nan 0.000 0.406 44 T N 1.084 115.416 114.554 -0.370 0.000 2.637 44 T HA 0.769 5.119 4.350 -0.000 0.000 0.303 44 T C -1.011 173.380 174.700 -0.515 0.000 1.288 44 T CA 0.385 62.173 62.100 -0.519 0.000 1.040 44 T CB 1.414 70.124 68.868 -0.263 0.000 1.644 44 T HN 0.723 nan 8.240 nan 0.000 0.480 45 T N -0.421 113.911 114.554 -0.369 0.000 2.930 45 T HA 0.468 4.817 4.350 -0.000 0.000 0.290 45 T C 0.929 175.540 174.700 -0.149 0.000 1.052 45 T CA -0.525 61.432 62.100 -0.237 0.000 1.017 45 T CB 1.503 70.260 68.868 -0.186 0.000 1.137 45 T HN 0.566 nan 8.240 nan 0.000 0.511 46 N N 0.774 119.408 118.700 -0.110 0.000 2.069 46 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 46 N C 1.767 177.218 175.510 -0.097 0.000 1.031 46 N CA 2.044 55.054 53.050 -0.067 0.000 0.852 46 N CB -0.353 38.114 38.487 -0.033 0.000 1.018 46 N HN 0.710 nan 8.380 nan 0.000 0.423 47 N N -0.302 118.265 118.700 -0.222 0.000 2.104 47 N HA -0.124 4.615 4.740 -0.000 0.000 0.190 47 N C 1.595 176.971 175.510 -0.223 0.000 1.024 47 N CA 0.800 53.592 53.050 -0.431 0.000 0.853 47 N CB -0.035 37.816 38.487 -1.060 0.000 1.008 47 N HN 0.246 nan 8.380 nan 0.000 0.424 48 R N 0.287 120.681 120.500 -0.175 0.000 2.081 48 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 48 R C 2.066 178.304 176.300 -0.103 0.000 1.131 48 R CA 1.094 57.115 56.100 -0.131 0.000 0.960 48 R CB -0.150 30.061 30.300 -0.147 0.000 0.856 48 R HN 0.261 nan 8.270 nan 0.000 0.436 49 M N 0.810 120.371 119.600 -0.065 0.000 2.175 49 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 49 M C 1.806 178.153 176.300 0.079 0.000 1.063 49 M CA 1.597 56.913 55.300 0.026 0.000 1.119 49 M CB -0.667 31.971 32.600 0.062 0.000 1.377 49 M HN 0.180 nan 8.290 nan 0.000 0.415 50 E N -0.057 120.190 120.200 0.080 0.000 2.204 50 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 50 E C 2.136 178.821 176.600 0.142 0.000 0.989 50 E CA 0.777 57.266 56.400 0.149 0.000 0.824 50 E CB -0.087 29.732 29.700 0.199 0.000 0.756 50 E HN 0.448 nan 8.360 nan 0.000 0.477 51 L N 0.579 121.843 121.223 0.068 0.000 2.168 51 L HA -0.037 4.303 4.340 -0.000 0.000 0.203 51 L C 2.304 179.131 176.870 -0.072 0.000 1.078 51 L CA 0.282 55.100 54.840 -0.037 0.000 0.780 51 L CB 0.033 41.977 42.059 -0.192 0.000 0.939 51 L HN 0.166 nan 8.230 nan 0.000 0.451 52 L N 0.415 121.576 121.223 -0.104 0.000 2.131 52 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 52 L C 2.505 179.215 176.870 -0.268 0.000 1.092 52 L CA 1.951 56.681 54.840 -0.183 0.000 0.759 52 L CB -0.797 41.138 42.059 -0.207 0.000 0.903 52 L HN 0.227 nan 8.230 nan 0.000 0.435 53 A N 0.692 123.420 122.820 -0.152 0.000 1.858 53 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 53 A C -0.011 177.533 177.584 -0.067 0.000 1.190 53 A CA 1.821 53.780 52.037 -0.131 0.000 0.617 53 A CB -2.072 17.004 19.000 0.127 0.000 0.827 53 A HN 0.497 nan 8.150 nan 0.000 0.443 54 P HA -0.082 nan 4.420 nan 0.000 0.219 54 P C 1.551 178.854 177.300 0.005 0.000 1.150 54 P CA 0.876 64.007 63.100 0.051 0.000 0.814 54 P CB -0.197 31.637 31.700 0.224 0.000 0.787 55 I N -0.235 120.330 120.570 -0.009 0.000 2.091 55 I HA -0.233 3.937 4.170 -0.000 0.000 0.239 55 I C 2.484 178.554 176.117 -0.078 0.000 1.061 55 I CA 1.544 62.826 61.300 -0.030 0.000 1.317 55 I CB -1.066 36.902 38.000 -0.054 0.000 1.031 55 I HN -0.187 nan 8.210 nan 0.000 0.401 56 V N 0.980 120.793 119.914 -0.168 0.000 2.407 56 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 56 V C 2.661 178.706 176.094 -0.080 0.000 1.055 56 V CA 1.880 64.090 62.300 -0.151 0.000 1.049 56 V CB -1.038 30.596 31.823 -0.315 0.000 0.662 56 V HN 0.508 nan 8.190 nan 0.000 0.455 57 A N 0.087 122.857 122.820 -0.083 0.000 1.898 57 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 57 A C 2.174 179.693 177.584 -0.109 0.000 1.181 57 A CA 1.674 53.673 52.037 -0.062 0.000 0.620 57 A CB -0.472 18.498 19.000 -0.050 0.000 0.819 57 A HN 0.507 nan 8.150 nan 0.000 0.442 58 L N -0.693 120.450 121.223 -0.132 0.000 2.056 58 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 58 L C 2.429 179.251 176.870 -0.079 0.000 1.078 58 L CA 1.570 56.291 54.840 -0.198 0.000 0.749 58 L CB -0.631 41.328 42.059 -0.165 0.000 0.901 58 L HN 0.391 nan 8.230 nan 0.000 0.433 59 E N 0.304 120.491 120.200 -0.022 0.000 2.204 59 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 59 E C 2.266 178.876 176.600 0.017 0.000 0.990 59 E CA 0.978 57.389 56.400 0.019 0.000 0.821 59 E CB -0.149 29.559 29.700 0.014 0.000 0.750 59 E HN 0.520 nan 8.360 nan 0.000 0.477 60 A N 0.915 123.733 122.820 -0.005 0.000 2.066 60 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 60 A C 1.107 178.692 177.584 0.001 0.000 1.157 60 A CA 0.229 52.269 52.037 0.005 0.000 0.670 60 A CB -0.308 18.697 19.000 0.009 0.000 0.804 60 A HN 0.088 nan 8.150 nan 0.000 0.453 61 L N -0.037 121.174 121.223 -0.020 0.000 2.485 61 L HA 0.017 4.357 4.340 -0.000 0.000 0.275 61 L C 1.176 178.079 176.870 0.055 0.000 1.207 61 L CA 0.015 54.853 54.840 -0.003 0.000 0.855 61 L CB 0.501 42.536 42.059 -0.040 0.000 1.114 61 L HN 0.270 nan 8.230 nan 0.000 0.485 62 K N 1.464 121.884 120.400 0.034 0.000 2.379 62 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 62 K C -0.149 176.468 176.600 0.029 0.000 1.031 62 K CA 0.308 56.613 56.287 0.030 0.000 1.037 62 K CB 0.356 32.865 32.500 0.015 0.000 0.824 62 K HN 0.689 nan 8.250 nan 0.000 0.516 63 E N -0.131 120.094 120.200 0.042 0.000 2.407 63 E HA 0.312 4.662 4.350 -0.000 0.000 0.279 63 E C -3.058 173.549 176.600 0.011 0.000 1.012 63 E CA -2.488 53.914 56.400 0.004 0.000 0.800 63 E CB 1.284 30.977 29.700 -0.010 0.000 1.276 63 E HN -0.309 nan 8.360 nan 0.000 0.452 64 P HA 0.036 nan 4.420 nan 0.000 0.266 64 P C -0.892 176.422 177.300 0.022 0.000 1.193 64 P CA -0.053 62.961 63.100 -0.144 0.000 0.770 64 P CB 0.401 32.012 31.700 -0.149 0.000 0.836 65 C N 2.365 121.750 119.300 0.142 0.000 3.082 65 C HA 0.263 4.723 4.460 -0.000 0.000 0.324 65 C C -0.264 174.733 174.990 0.012 0.000 1.210 65 C CA -0.786 58.272 59.018 0.066 0.000 1.366 65 C CB 2.055 29.818 27.740 0.038 0.000 1.756 65 C HN 0.506 nan 8.230 nan 0.000 0.485 66 K N 2.394 122.759 120.400 -0.058 0.000 2.338 66 K HA 0.466 4.786 4.320 -0.000 0.000 0.290 66 K C -0.925 175.564 176.600 -0.184 0.000 1.069 66 K CA 0.385 56.610 56.287 -0.104 0.000 0.941 66 K CB 0.379 32.822 32.500 -0.094 0.000 1.023 66 K HN 0.444 nan 8.250 nan 0.000 0.477 67 I N 4.622 125.048 120.570 -0.240 0.000 2.362 67 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 67 I C 0.015 175.875 176.117 -0.428 0.000 0.994 67 I CA -0.530 60.557 61.300 -0.355 0.000 1.158 67 I CB 1.396 39.151 38.000 -0.408 0.000 1.315 67 I HN 0.395 nan 8.210 nan 0.000 0.451 68 I N 7.260 127.528 120.570 -0.503 0.000 2.291 68 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 68 I C -0.468 175.311 176.117 -0.564 0.000 1.064 68 I CA -0.233 60.755 61.300 -0.520 0.000 1.269 68 I CB 0.635 38.291 38.000 -0.573 0.000 1.418 68 I HN 0.382 nan 8.210 nan 0.000 0.485 69 L N 6.971 127.830 121.223 -0.607 0.000 2.276 69 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 69 L C -0.370 176.192 176.870 -0.513 0.000 1.024 69 L CA -0.122 54.341 54.840 -0.629 0.000 0.826 69 L CB 1.182 42.693 42.059 -0.913 0.000 1.211 69 L HN 0.515 nan 8.230 nan 0.000 0.422 70 T N 2.697 116.984 114.554 -0.445 0.000 2.758 70 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 70 T C -0.316 174.354 174.700 -0.050 0.000 0.981 70 T CA -0.365 61.578 62.100 -0.261 0.000 0.965 70 T CB 1.328 70.099 68.868 -0.160 0.000 0.927 70 T HN 0.601 nan 8.240 nan 0.000 0.448 71 S N 1.706 117.405 115.700 -0.001 0.000 2.618 71 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 71 S C -0.231 174.588 174.600 0.364 0.000 1.138 71 S CA -0.768 57.566 58.200 0.224 0.000 0.844 71 S CB 1.877 65.269 63.200 0.319 0.000 1.127 71 S HN 0.736 nan 8.310 nan 0.000 0.474 72 D N 0.869 121.485 120.400 0.360 0.000 2.398 72 D HA 0.107 4.746 4.640 -0.000 0.000 0.210 72 D C 0.126 176.621 176.300 0.324 0.000 1.094 72 D CA -0.136 54.068 54.000 0.339 0.000 0.839 72 D CB 0.300 41.246 40.800 0.244 0.000 0.963 72 D HN 0.279 nan 8.370 nan 0.000 0.506 73 S N 0.791 116.719 115.700 0.381 0.000 2.465 73 S HA 0.038 4.507 4.470 -0.000 0.000 0.280 73 S C 1.156 175.846 174.600 0.151 0.000 1.232 73 S CA -0.322 58.056 58.200 0.298 0.000 1.066 73 S CB 1.023 64.430 63.200 0.345 0.000 0.929 73 S HN 0.106 nan 8.310 nan 0.000 0.494 74 Q N 3.567 123.419 119.800 0.088 0.000 2.269 74 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 74 Q C 1.264 177.262 176.000 -0.004 0.000 0.946 74 Q CA 0.990 56.744 55.803 -0.081 0.000 0.877 74 Q CB -0.336 28.388 28.738 -0.024 0.000 0.963 74 Q HN 0.968 nan 8.270 nan 0.000 0.472 75 Y N 1.221 121.575 120.300 0.090 0.000 2.165 75 Y HA -0.262 4.289 4.550 0.000 0.000 0.286 75 Y C 2.105 178.192 175.900 0.312 0.000 1.155 75 Y CA 1.368 59.629 58.100 0.268 0.000 1.164 75 Y CB -0.088 38.537 38.460 0.275 0.000 0.978 75 Y HN -0.147 nan 8.280 nan 0.000 0.513 76 V N 0.677 120.706 119.914 0.192 0.000 2.283 76 V HA -0.276 3.844 4.120 -0.000 0.000 0.243 76 V C 2.470 178.450 176.094 -0.191 0.000 1.039 76 V CA 2.151 64.530 62.300 0.132 0.000 1.016 76 V CB -0.833 31.161 31.823 0.285 0.000 0.650 76 V HN 0.361 nan 8.190 nan 0.000 0.449 77 R N 0.033 120.086 120.500 -0.744 0.000 2.113 77 R HA -0.304 4.036 4.340 -0.000 0.000 0.244 77 R C 2.313 178.106 176.300 -0.846 0.000 1.142 77 R CA 2.353 57.612 56.100 -1.402 0.000 0.953 77 R CB -0.325 28.724 30.300 -2.085 0.000 0.860 77 R HN 0.419 nan 8.270 nan 0.000 0.438 78 Q N -0.432 118.909 119.800 -0.766 0.000 2.230 78 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 78 Q C 1.806 177.100 176.000 -1.178 0.000 0.963 78 Q CA 1.741 56.861 55.803 -1.140 0.000 0.866 78 Q CB -0.344 27.502 28.738 -1.487 0.000 0.931 78 Q HN 0.550 nan 8.270 nan 0.000 0.452 79 G N 0.144 108.600 108.800 -0.575 0.000 2.394 79 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 79 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 79 G C 1.260 175.909 174.900 -0.419 0.000 1.176 79 G CA 0.442 45.245 45.100 -0.496 0.000 0.786 79 G HN 0.311 nan 8.290 nan 0.000 0.533 80 I N 0.532 120.914 120.570 -0.314 0.000 2.286 80 I HA -0.028 4.142 4.170 -0.000 0.000 0.248 80 I C 2.536 178.462 176.117 -0.318 0.000 1.115 80 I CA 0.989 62.103 61.300 -0.310 0.000 1.392 80 I CB -0.465 37.204 38.000 -0.552 0.000 1.065 80 I HN 0.112 nan 8.210 nan 0.000 0.418 81 M N -1.120 118.223 119.600 -0.429 0.000 2.287 81 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 81 M C 1.860 177.917 176.300 -0.404 0.000 1.079 81 M CA 1.445 56.513 55.300 -0.386 0.000 1.146 81 M CB -0.841 31.491 32.600 -0.447 0.000 1.374 81 M HN 0.133 nan 8.290 nan 0.000 0.435 82 T N -2.830 111.396 114.554 -0.547 0.000 3.409 82 T HA 0.023 4.373 4.350 -0.000 0.000 0.242 82 T C 1.242 175.610 174.700 -0.554 0.000 1.000 82 T CA -0.232 61.528 62.100 -0.567 0.000 1.180 82 T CB 0.025 68.397 68.868 -0.826 0.000 1.210 82 T HN 0.162 nan 8.240 nan 0.000 0.373 83 W N 1.868 122.683 121.300 -0.809 0.000 2.388 83 W HA 0.246 4.906 4.660 -0.000 0.000 0.294 83 W C 2.032 177.624 176.519 -1.545 0.000 1.212 83 W CA -0.003 56.461 57.345 -1.468 0.000 1.271 83 W CB -1.137 27.130 29.460 -1.987 0.000 1.126 83 W HN 0.276 nan 8.180 nan 0.000 0.535 84 I N -0.663 119.493 120.570 -0.691 0.000 2.142 84 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 84 I C 2.486 178.411 176.117 -0.320 0.000 1.078 84 I CA 1.933 63.039 61.300 -0.324 0.000 1.343 84 I CB -0.770 37.201 38.000 -0.049 0.000 1.046 84 I HN -0.062 nan 8.210 nan 0.000 0.405 85 H N 0.759 119.634 119.070 -0.325 0.000 2.289 85 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 85 H C 2.142 177.290 175.328 -0.301 0.000 1.091 85 H CA 2.115 58.008 56.048 -0.258 0.000 1.274 85 H CB -0.621 29.013 29.762 -0.212 0.000 1.364 85 H HN 0.307 nan 8.280 nan 0.000 0.490 86 G N 0.157 108.789 108.800 -0.279 0.000 2.679 86 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 86 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 86 G C 1.244 175.970 174.900 -0.290 0.000 1.267 86 G CA 0.910 45.829 45.100 -0.303 0.000 0.799 86 G HN 0.485 nan 8.290 nan 0.000 0.606 87 W N 1.020 122.079 121.300 -0.402 0.000 2.331 87 W HA -0.017 4.643 4.660 0.000 0.000 0.291 87 W C 2.552 178.548 176.519 -0.872 0.000 1.214 87 W CA 1.083 58.087 57.345 -0.568 0.000 1.228 87 W CB -0.748 28.320 29.460 -0.653 0.000 1.135 87 W HN 0.283 nan 8.180 nan 0.000 0.537 88 K N 0.465 120.404 120.400 -0.769 0.000 2.103 88 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 88 K C 1.598 177.958 176.600 -0.400 0.000 1.048 88 K CA 1.224 57.062 56.287 -0.749 0.000 0.930 88 K CB -0.173 32.036 32.500 -0.485 0.000 0.716 88 K HN 0.028 nan 8.250 nan 0.000 0.444 89 K N 0.056 120.260 120.400 -0.326 0.000 2.437 89 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 89 K C 0.529 177.050 176.600 -0.132 0.000 1.024 89 K CA 0.263 56.425 56.287 -0.208 0.000 1.148 89 K CB 0.271 32.642 32.500 -0.216 0.000 0.860 89 K HN 0.020 nan 8.250 nan 0.000 0.515 90 N N 0.065 118.686 118.700 -0.131 0.000 2.241 90 N HA 0.060 4.800 4.740 -0.000 0.000 0.238 90 N C 0.151 175.642 175.510 -0.032 0.000 1.244 90 N CA 0.358 53.372 53.050 -0.059 0.000 0.880 90 N CB 0.881 39.356 38.487 -0.020 0.000 1.179 90 N HN 0.203 nan 8.380 nan 0.000 0.513 91 G N 0.626 109.403 108.800 -0.039 0.000 2.341 91 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.292 91 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.292 91 G C -0.053 174.948 174.900 0.168 0.000 1.021 91 G CA 0.428 45.563 45.100 0.058 0.000 0.905 91 G HN 0.570 nan 8.290 nan 0.000 0.508 92 W N -3.385 117.921 121.300 0.011 0.000 4.706 92 W HA -0.179 4.481 4.660 0.000 0.000 0.366 92 W C 0.946 177.380 176.519 -0.142 0.000 1.382 92 W CA 0.679 57.992 57.345 -0.053 0.000 0.832 92 W CB -1.889 27.539 29.460 -0.053 0.000 2.504 92 W HN 0.376 nan 8.180 nan 0.000 1.403 93 M N -0.355 119.257 119.600 0.019 0.000 2.762 93 M HA 0.490 4.970 4.480 -0.000 0.000 0.306 93 M C 1.183 177.455 176.300 -0.047 0.000 1.223 93 M CA -0.354 54.924 55.300 -0.036 0.000 0.896 93 M CB 0.602 33.203 32.600 0.002 0.000 1.684 93 M HN 0.018 nan 8.290 nan 0.000 0.491 94 T N -1.488 113.034 114.554 -0.053 0.000 2.754 94 T HA 0.160 4.510 4.350 -0.000 0.000 0.286 94 T C 1.288 176.027 174.700 0.066 0.000 0.997 94 T CA -0.043 62.078 62.100 0.035 0.000 0.982 94 T CB 0.263 69.126 68.868 -0.009 0.000 1.027 94 T HN 0.737 nan 8.240 nan 0.000 0.529 95 S N 0.454 116.200 115.700 0.076 0.000 2.440 95 S HA -0.170 4.300 4.470 -0.000 0.000 0.240 95 S C 1.014 175.625 174.600 0.019 0.000 1.014 95 S CA 0.874 59.097 58.200 0.040 0.000 0.980 95 S CB -0.916 62.301 63.200 0.028 0.000 0.775 95 S HN 0.921 nan 8.310 nan 0.000 0.499 96 N N 1.169 119.877 118.700 0.013 0.000 2.914 96 N HA 0.239 4.979 4.740 -0.000 0.000 0.304 96 N C 0.179 175.689 175.510 -0.001 0.000 1.727 96 N CA -0.204 52.848 53.050 0.004 0.000 0.986 96 N CB 0.450 38.937 38.487 0.001 0.000 1.297 96 N HN 0.278 nan 8.380 nan 0.000 0.490 97 G N 1.483 110.283 108.800 0.002 0.000 2.118 97 G HA2 0.099 4.059 3.960 -0.000 0.000 0.268 97 G HA3 0.099 4.059 3.960 -0.000 0.000 0.268 97 G C 0.345 175.239 174.900 -0.010 0.000 1.006 97 G CA 0.471 45.570 45.100 -0.001 0.000 1.066 97 G HN 0.589 nan 8.290 nan 0.000 0.388 98 T N 1.297 115.838 114.554 -0.021 0.000 2.888 98 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 98 T C -3.015 171.656 174.700 -0.048 0.000 1.063 98 T CA -2.115 59.968 62.100 -0.029 0.000 1.010 98 T CB 2.499 71.349 68.868 -0.031 0.000 1.214 98 T HN 0.144 nan 8.240 nan 0.000 0.533 99 P HA 0.259 nan 4.420 nan 0.000 0.268 99 P C -0.523 176.704 177.300 -0.122 0.000 1.205 99 P CA -0.455 62.605 63.100 -0.068 0.000 0.771 99 P CB 0.281 31.951 31.700 -0.051 0.000 0.858 100 V N 4.180 123.975 119.914 -0.198 0.000 2.555 100 V HA 0.056 4.176 4.120 -0.000 0.000 0.286 100 V C 1.044 177.030 176.094 -0.180 0.000 1.044 100 V CA -0.181 61.902 62.300 -0.362 0.000 1.026 100 V CB 0.241 31.615 31.823 -0.749 0.000 0.981 100 V HN 0.449 nan 8.190 nan 0.000 0.480 101 K N 4.817 125.147 120.400 -0.116 0.000 2.436 101 K HA 0.032 4.352 4.320 -0.000 0.000 0.282 101 K C 0.519 177.191 176.600 0.120 0.000 1.044 101 K CA 0.372 56.662 56.287 0.005 0.000 1.028 101 K CB -0.057 32.465 32.500 0.038 0.000 0.919 101 K HN 0.856 nan 8.250 nan 0.000 0.474 102 N N 1.495 120.246 118.700 0.085 0.000 2.829 102 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 102 N C 0.872 176.461 175.510 0.133 0.000 1.090 102 N CA 0.857 53.958 53.050 0.085 0.000 0.781 102 N CB -1.820 36.721 38.487 0.090 0.000 1.124 102 N HN 0.396 nan 8.380 nan 0.000 0.559 103 V N 1.486 121.455 119.914 0.092 0.000 2.380 103 V HA -0.334 3.786 4.120 -0.000 0.000 0.251 103 V C 2.333 178.380 176.094 -0.078 0.000 1.063 103 V CA 2.980 65.296 62.300 0.025 0.000 1.055 103 V CB -0.195 31.581 31.823 -0.079 0.000 0.657 103 V HN 0.554 nan 8.190 nan 0.000 0.455 104 D N -0.154 120.197 120.400 -0.081 0.000 2.127 104 D HA -0.284 4.356 4.640 -0.000 0.000 0.190 104 D C 2.068 178.310 176.300 -0.096 0.000 1.000 104 D CA 2.494 56.433 54.000 -0.101 0.000 0.839 104 D CB -0.902 39.853 40.800 -0.075 0.000 0.955 104 D HN 0.503 nan 8.370 nan 0.000 0.446 105 L N -1.190 119.974 121.223 -0.098 0.000 2.012 105 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 105 L C 2.987 179.820 176.870 -0.062 0.000 1.073 105 L CA 1.592 56.350 54.840 -0.136 0.000 0.748 105 L CB -0.779 41.137 42.059 -0.239 0.000 0.891 105 L HN 0.131 nan 8.230 nan 0.000 0.431 106 W N 0.735 122.047 121.300 0.019 0.000 2.342 106 W HA -0.185 4.475 4.660 0.000 0.000 0.297 106 W C 2.669 179.184 176.519 -0.006 0.000 1.213 106 W CA 0.696 58.112 57.345 0.118 0.000 1.251 106 W CB -0.105 29.520 29.460 0.274 0.000 1.136 106 W HN 0.037 nan 8.180 nan 0.000 0.526 107 K N 0.242 120.573 120.400 -0.114 0.000 2.097 107 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 107 K C 1.859 178.437 176.600 -0.038 0.000 1.049 107 K CA 1.352 57.464 56.287 -0.293 0.000 0.933 107 K CB -0.333 31.859 32.500 -0.513 0.000 0.717 107 K HN 0.168 nan 8.250 nan 0.000 0.442 108 R N 0.463 120.955 120.500 -0.013 0.000 2.148 108 R HA -0.075 4.265 4.340 -0.000 0.000 0.227 108 R C 2.199 178.558 176.300 0.100 0.000 1.103 108 R CA 0.636 56.752 56.100 0.026 0.000 0.983 108 R CB -0.210 30.087 30.300 -0.005 0.000 0.874 108 R HN 0.098 nan 8.270 nan 0.000 0.451 109 L N 0.970 122.290 121.223 0.161 0.000 2.068 109 L HA -0.049 4.291 4.340 -0.000 0.000 0.204 109 L C 1.599 178.649 176.870 0.299 0.000 1.076 109 L CA 1.919 56.901 54.840 0.238 0.000 0.753 109 L CB -0.647 41.585 42.059 0.288 0.000 0.910 109 L HN -0.012 nan 8.230 nan 0.000 0.439 110 D N -0.281 120.326 120.400 0.345 0.000 2.106 110 D HA -0.252 4.388 4.640 -0.000 0.000 0.191 110 D C 2.136 178.585 176.300 0.248 0.000 0.997 110 D CA 1.727 55.934 54.000 0.344 0.000 0.834 110 D CB 0.023 41.101 40.800 0.464 0.000 0.956 110 D HN 0.272 nan 8.370 nan 0.000 0.448 111 K N -0.281 120.228 120.400 0.182 0.000 2.020 111 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 111 K C 2.179 178.863 176.600 0.141 0.000 1.050 111 K CA 1.388 57.753 56.287 0.131 0.000 0.929 111 K CB -0.360 32.188 32.500 0.080 0.000 0.714 111 K HN 0.203 nan 8.250 nan 0.000 0.443 112 A N 1.260 124.174 122.820 0.158 0.000 1.877 112 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 112 A C 2.362 180.100 177.584 0.258 0.000 1.186 112 A CA 1.928 54.080 52.037 0.192 0.000 0.620 112 A CB -0.770 18.323 19.000 0.155 0.000 0.822 112 A HN 0.390 nan 8.150 nan 0.000 0.443 113 A N -0.493 122.487 122.820 0.266 0.000 1.881 113 A HA -0.353 3.967 4.320 -0.000 0.000 0.219 113 A C 2.081 179.801 177.584 0.226 0.000 1.215 113 A CA 2.154 54.368 52.037 0.295 0.000 0.648 113 A CB -0.891 18.329 19.000 0.367 0.000 0.832 113 A HN 0.658 nan 8.150 nan 0.000 0.455 114 Q N -0.682 119.226 119.800 0.180 0.000 2.364 114 Q HA -0.058 4.282 4.340 -0.000 0.000 0.209 114 Q C 1.833 177.855 176.000 0.038 0.000 0.977 114 Q CA 1.096 56.967 55.803 0.114 0.000 0.885 114 Q CB -0.312 28.491 28.738 0.108 0.000 0.941 114 Q HN 0.770 nan 8.270 nan 0.000 0.464 115 L N -0.934 120.285 121.223 -0.006 0.000 2.341 115 L HA 0.007 4.346 4.340 -0.000 0.000 0.214 115 L C 0.185 176.813 176.870 -0.403 0.000 1.115 115 L CA 0.412 55.114 54.840 -0.229 0.000 0.820 115 L CB -0.181 41.657 42.059 -0.369 0.000 0.944 115 L HN 0.211 nan 8.230 nan 0.000 0.452 116 H N -1.237 117.831 119.070 -0.003 0.000 2.731 116 H HA 0.314 4.870 4.556 -0.000 0.000 0.368 116 H C -0.572 174.734 175.328 -0.037 0.000 1.168 116 H CA -0.715 55.309 56.048 -0.040 0.000 1.181 116 H CB 1.341 31.055 29.762 -0.080 0.000 1.743 116 H HN -0.101 nan 8.280 nan 0.000 0.547 117 Q N 2.760 122.595 119.800 0.059 0.000 2.421 117 Q HA 0.324 4.664 4.340 -0.000 0.000 0.242 117 Q C -1.199 174.759 176.000 -0.070 0.000 1.024 117 Q CA -0.354 55.451 55.803 0.004 0.000 0.891 117 Q CB 0.181 28.913 28.738 -0.011 0.000 1.222 117 Q HN 0.589 nan 8.270 nan 0.000 0.483 118 I N 3.605 124.114 120.570 -0.102 0.000 2.330 118 I HA 0.149 4.318 4.170 -0.000 0.000 0.289 118 I C -0.347 175.607 176.117 -0.271 0.000 1.001 118 I CA -0.803 60.310 61.300 -0.310 0.000 1.193 118 I CB 1.382 39.040 38.000 -0.571 0.000 1.345 118 I HN 0.581 nan 8.210 nan 0.000 0.461 119 D N 7.041 127.272 120.400 -0.282 0.000 2.352 119 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 119 D C -0.950 175.165 176.300 -0.309 0.000 1.224 119 D CA -0.150 53.729 54.000 -0.202 0.000 0.879 119 D CB 0.350 41.057 40.800 -0.155 0.000 1.057 119 D HN 0.159 nan 8.370 nan 0.000 0.491 120 W N 5.056 126.230 121.300 -0.210 0.000 2.356 120 W HA 0.289 4.949 4.660 -0.000 0.000 0.311 120 W C 0.809 176.931 176.519 -0.663 0.000 1.328 120 W CA -0.724 56.358 57.345 -0.439 0.000 1.251 120 W CB 0.659 29.958 29.460 -0.267 0.000 1.280 120 W HN -0.009 nan 8.180 nan 0.000 0.524 121 R N 3.111 123.256 120.500 -0.592 0.000 2.387 121 R HA 0.361 4.701 4.340 -0.000 0.000 0.314 121 R C -1.181 174.704 176.300 -0.691 0.000 0.958 121 R CA -0.931 54.862 56.100 -0.512 0.000 0.846 121 R CB 1.146 31.295 30.300 -0.251 0.000 1.147 121 R HN 0.517 nan 8.270 nan 0.000 0.447 122 W N 1.711 123.075 121.300 0.107 0.000 2.551 122 W HA 0.584 5.244 4.660 -0.000 0.000 0.330 122 W C 0.001 176.569 176.519 0.082 0.000 1.063 122 W CA -0.732 56.671 57.345 0.097 0.000 1.222 122 W CB 1.463 30.960 29.460 0.062 0.000 1.349 122 W HN 0.088 nan 8.180 nan 0.000 0.536 123 V N 2.641 122.746 119.914 0.317 0.000 3.141 123 V HA 0.329 4.449 4.120 -0.000 0.000 0.312 123 V C 0.466 176.668 176.094 0.181 0.000 1.157 123 V CA -1.066 61.354 62.300 0.200 0.000 1.041 123 V CB 2.535 34.457 31.823 0.165 0.000 1.071 123 V HN 0.566 nan 8.190 nan 0.000 0.441 124 K N 1.028 121.498 120.400 0.116 0.000 2.356 124 K HA 0.463 4.782 4.320 -0.000 0.000 0.195 124 K C 0.487 177.120 176.600 0.054 0.000 1.037 124 K CA 0.946 57.282 56.287 0.082 0.000 1.014 124 K CB 0.256 32.786 32.500 0.051 0.000 0.815 124 K HN 0.923 nan 8.250 nan 0.000 0.507 125 G N 0.613 109.439 108.800 0.044 0.000 2.341 125 G HA2 0.235 4.195 3.960 -0.000 0.000 0.299 125 G HA3 0.235 4.195 3.960 -0.000 0.000 0.299 125 G C -0.485 174.407 174.900 -0.013 0.000 1.274 125 G CA -0.165 44.915 45.100 -0.035 0.000 0.853 125 G HN 0.185 nan 8.290 nan 0.000 0.493 126 H N -0.471 118.597 119.070 -0.003 0.000 2.418 126 H HA 0.654 5.210 4.556 -0.000 0.000 0.300 126 H C 1.701 177.047 175.328 0.031 0.000 1.041 126 H CA 0.756 56.813 56.048 0.015 0.000 1.364 126 H CB -0.667 29.074 29.762 -0.035 0.000 1.439 126 H HN 0.837 nan 8.280 nan 0.000 0.540 127 A N 1.386 124.204 122.820 -0.002 0.000 2.608 127 A HA 0.285 4.605 4.320 -0.000 0.000 0.246 127 A C 0.907 178.512 177.584 0.035 0.000 0.998 127 A CA 0.940 52.974 52.037 -0.004 0.000 0.796 127 A CB -0.727 18.217 19.000 -0.092 0.000 0.895 127 A HN 0.798 nan 8.150 nan 0.000 0.508 128 G N 2.235 111.083 108.800 0.080 0.000 2.626 128 G HA2 0.532 4.492 3.960 -0.000 0.000 0.304 128 G HA3 0.532 4.492 3.960 -0.000 0.000 0.304 128 G C -0.566 174.478 174.900 0.240 0.000 1.385 128 G CA -0.443 44.728 45.100 0.118 0.000 0.957 128 G HN 0.851 nan 8.290 nan 0.000 0.504 129 H N 1.997 121.089 119.070 0.038 0.000 2.525 129 H HA 0.288 4.844 4.556 -0.000 0.000 0.339 129 H C 1.657 176.964 175.328 -0.035 0.000 1.109 129 H CA -0.112 55.932 56.048 -0.006 0.000 1.352 129 H CB 2.150 31.898 29.762 -0.023 0.000 1.461 129 H HN 0.628 nan 8.280 nan 0.000 0.533 130 A N 3.434 126.160 122.820 -0.156 0.000 1.969 130 A HA -0.312 4.008 4.320 -0.000 0.000 0.223 130 A C 2.016 179.513 177.584 -0.144 0.000 1.218 130 A CA 2.353 54.296 52.037 -0.157 0.000 0.667 130 A CB -0.449 18.411 19.000 -0.232 0.000 0.826 130 A HN 0.906 nan 8.150 nan 0.000 0.472 131 E N -0.613 119.430 120.200 -0.261 0.000 2.158 131 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 131 E C 1.426 177.862 176.600 -0.273 0.000 0.982 131 E CA 0.968 57.089 56.400 -0.465 0.000 0.823 131 E CB -0.590 28.433 29.700 -1.129 0.000 0.766 131 E HN 0.725 nan 8.360 nan 0.000 0.468 132 N N 1.418 120.059 118.700 -0.099 0.000 2.166 132 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 132 N C 1.720 177.306 175.510 0.127 0.000 1.019 132 N CA 0.959 54.083 53.050 0.123 0.000 0.856 132 N CB -0.101 38.519 38.487 0.222 0.000 0.993 132 N HN 0.265 nan 8.380 nan 0.000 0.426 133 E N 1.106 121.363 120.200 0.095 0.000 2.077 133 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 133 E C 2.085 178.705 176.600 0.033 0.000 0.989 133 E CA 0.768 57.219 56.400 0.085 0.000 0.800 133 E CB -0.116 29.630 29.700 0.076 0.000 0.746 133 E HN 0.223 nan 8.360 nan 0.000 0.452 134 R N 0.964 121.458 120.500 -0.009 0.000 2.070 134 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 134 R C 2.504 178.805 176.300 0.002 0.000 1.137 134 R CA 1.889 57.976 56.100 -0.021 0.000 0.945 134 R CB -0.980 29.290 30.300 -0.050 0.000 0.845 134 R HN 0.167 nan 8.270 nan 0.000 0.430 135 C N -0.134 119.188 119.300 0.037 0.000 2.318 135 C HA -0.230 4.230 4.460 -0.000 0.000 0.272 135 C C 2.611 177.628 174.990 0.046 0.000 1.156 135 C CA 1.677 60.744 59.018 0.081 0.000 1.783 135 C CB -1.591 26.242 27.740 0.156 0.000 2.023 135 C HN 0.728 nan 8.230 nan 0.000 0.437 136 H N 0.853 119.886 119.070 -0.063 0.000 2.353 136 H HA -0.169 4.387 4.556 0.000 0.000 0.298 136 H C 2.235 177.480 175.328 -0.139 0.000 1.103 136 H CA 2.300 58.252 56.048 -0.159 0.000 1.293 136 H CB -0.356 29.120 29.762 -0.477 0.000 1.372 136 H HN 0.635 nan 8.280 nan 0.000 0.501 137 Q N -0.129 119.544 119.800 -0.211 0.000 2.084 137 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 137 Q C 2.587 178.488 176.000 -0.165 0.000 0.978 137 Q CA 1.617 57.301 55.803 -0.199 0.000 0.844 137 Q CB -0.087 28.599 28.738 -0.086 0.000 0.898 137 Q HN 0.485 nan 8.270 nan 0.000 0.426 138 L N 0.369 121.528 121.223 -0.107 0.000 2.046 138 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 138 L C 2.558 179.358 176.870 -0.117 0.000 1.077 138 L CA 1.112 55.898 54.840 -0.090 0.000 0.747 138 L CB -0.621 41.413 42.059 -0.041 0.000 0.896 138 L HN 0.219 nan 8.230 nan 0.000 0.432 139 A N 0.020 122.774 122.820 -0.110 0.000 1.855 139 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 139 A C 2.382 179.878 177.584 -0.146 0.000 1.191 139 A CA 1.148 53.125 52.037 -0.100 0.000 0.613 139 A CB -0.402 18.590 19.000 -0.013 0.000 0.829 139 A HN 0.272 nan 8.150 nan 0.000 0.442 140 R N -0.004 120.348 120.500 -0.246 0.000 2.096 140 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 140 R C 2.329 178.545 176.300 -0.140 0.000 1.139 140 R CA 1.645 57.616 56.100 -0.214 0.000 0.952 140 R CB -1.246 28.870 30.300 -0.306 0.000 0.854 140 R HN 0.521 nan 8.270 nan 0.000 0.436 141 A N 1.357 124.093 122.820 -0.140 0.000 1.930 141 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 141 A C 2.472 179.993 177.584 -0.104 0.000 1.175 141 A CA 1.468 53.441 52.037 -0.107 0.000 0.627 141 A CB -0.451 18.490 19.000 -0.099 0.000 0.815 141 A HN 0.379 nan 8.150 nan 0.000 0.443 142 A N 0.085 122.830 122.820 -0.124 0.000 1.877 142 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 142 A C 2.505 180.026 177.584 -0.105 0.000 1.186 142 A CA 2.024 53.977 52.037 -0.139 0.000 0.620 142 A CB -1.048 17.829 19.000 -0.205 0.000 0.822 142 A HN 1.042 nan 8.150 nan 0.000 0.443 143 A N -0.114 122.657 122.820 -0.081 0.000 1.940 143 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 143 A C 1.782 179.336 177.584 -0.051 0.000 1.176 143 A CA 1.581 53.588 52.037 -0.050 0.000 0.631 143 A CB -0.502 18.476 19.000 -0.037 0.000 0.814 143 A HN 0.638 nan 8.150 nan 0.000 0.446 144 E N -0.468 119.696 120.200 -0.060 0.000 2.502 144 E HA 0.170 4.520 4.350 -0.000 0.000 0.194 144 E C 0.957 177.527 176.600 -0.049 0.000 1.062 144 E CA 0.316 56.686 56.400 -0.050 0.000 0.867 144 E CB -0.063 29.606 29.700 -0.052 0.000 0.888 144 E HN 0.560 nan 8.360 nan 0.000 0.510 145 A N 1.617 124.402 122.820 -0.059 0.000 2.640 145 A HA 0.056 4.376 4.320 -0.000 0.000 0.282 145 A C 0.429 177.980 177.584 -0.054 0.000 1.357 145 A CA -0.326 51.675 52.037 -0.059 0.000 0.946 145 A CB -0.667 18.289 19.000 -0.073 0.000 1.065 145 A HN 0.370 nan 8.150 nan 0.000 0.541 146 N N 0.375 119.049 118.700 -0.043 0.000 2.714 146 N HA -0.110 4.630 4.740 -0.000 0.000 0.252 146 N C -2.163 173.320 175.510 -0.046 0.000 1.014 146 N CA 0.220 53.247 53.050 -0.037 0.000 0.735 146 N CB -0.445 38.024 38.487 -0.030 0.000 0.924 146 N HN 0.416 nan 8.380 nan 0.000 0.540 147 P HA -0.026 nan 4.420 nan 0.000 0.266 147 P C 0.682 177.945 177.300 -0.063 0.000 1.195 147 P CA 0.373 63.421 63.100 -0.086 0.000 0.768 147 P CB 0.905 32.541 31.700 -0.108 0.000 0.838 148 T N -1.598 112.912 114.554 -0.073 0.000 2.990 148 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 148 T C 0.878 175.552 174.700 -0.043 0.000 1.041 148 T CA -0.077 61.998 62.100 -0.042 0.000 1.010 148 T CB -0.151 68.697 68.868 -0.034 0.000 1.003 148 T HN 0.472 nan 8.240 nan 0.000 0.499 149 Q N 0.903 120.642 119.800 -0.102 0.000 2.386 149 Q HA 0.273 4.612 4.340 -0.000 0.000 0.282 149 Q C -1.012 175.012 176.000 0.040 0.000 1.050 149 Q CA 0.085 55.824 55.803 -0.106 0.000 0.918 149 Q CB 0.292 28.835 28.738 -0.325 0.000 1.266 149 Q HN 0.460 nan 8.270 nan 0.000 0.423 150 I N 3.037 123.688 120.570 0.135 0.000 2.377 150 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 150 I C -0.391 175.957 176.117 0.385 0.000 0.987 150 I CA -0.445 60.991 61.300 0.226 0.000 1.185 150 I CB 1.595 39.676 38.000 0.135 0.000 1.341 150 I HN 0.591 nan 8.210 nan 0.000 0.455 151 D N 4.177 124.799 120.400 0.370 0.000 2.336 151 D HA 0.050 4.690 4.640 -0.000 0.000 0.249 151 D C 1.238 177.608 176.300 0.116 0.000 1.213 151 D CA -0.008 54.077 54.000 0.142 0.000 0.870 151 D CB 1.200 41.930 40.800 -0.116 0.000 1.076 151 D HN 0.716 nan 8.370 nan 0.000 0.483 152 T N 1.634 116.239 114.554 0.084 0.000 2.668 152 T HA 0.129 4.479 4.350 -0.000 0.000 0.262 152 T C 1.514 176.228 174.700 0.024 0.000 1.045 152 T CA 1.523 63.658 62.100 0.058 0.000 1.152 152 T CB -0.515 68.383 68.868 0.051 0.000 0.864 152 T HN 0.622 nan 8.240 nan 0.000 0.419 153 G N 1.180 109.981 108.800 0.002 0.000 3.031 153 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.289 153 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.289 153 G C 0.183 175.108 174.900 0.043 0.000 1.393 153 G CA 0.193 45.294 45.100 0.000 0.000 1.010 153 G HN 0.923 nan 8.290 nan 0.000 0.579 154 Y N 0.000 120.257 120.300 -0.072 0.000 2.660 154 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 154 Y CA 0.000 58.068 58.100 -0.053 0.000 1.940 154 Y CB 0.000 38.428 38.460 -0.054 0.000 1.050 154 Y HN 0.000 nan 8.280 nan 0.000 0.758