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 3bn9_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTDADEG EWPWQVSLHA LGQGHICGAS LISPNWLVSA AHCYDPTQWT DATA SEQUENCE AFLGLHDQSQ RAPGVQERRL KRIISHPFFN DFTFDYDIAL LELEKPAEYS DATA SEQUENCE SMVRPISLPD ASHVFPAGKA IWVTGWGHTQ YGGXTGALIL QKGEIRVINQ DATA SEQUENCE TTcENLLPQQ ITPRMMcVFL GGVDScQGDS GGPLSSVEDG RIFQAGVVSW DATA SEQUENCE GDXGcQRNKP GVYTRLPLFR DWIKENTGV 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.115 176.094 0.036 0.000 1.182 16 V CA 0.000 62.309 62.300 0.015 0.000 1.235 16 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 17 V N 3.302 123.248 119.914 0.053 0.000 2.465 17 V HA 0.700 4.819 4.120 -0.002 0.000 0.279 17 V C 1.356 177.480 176.094 0.050 0.000 1.045 17 V CA 1.051 63.385 62.300 0.057 0.000 0.938 17 V CB 1.093 32.959 31.823 0.071 0.000 0.986 17 V HN 1.668 nan 8.190 nan 0.000 0.467 18 G N 3.567 112.391 108.800 0.041 0.000 2.153 18 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.252 18 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.252 18 G C 0.534 175.458 174.900 0.041 0.000 0.994 18 G CA 0.268 45.389 45.100 0.034 0.000 0.698 18 G HN 1.284 nan 8.290 nan 0.000 0.521 19 G N -1.093 107.733 108.800 0.043 0.000 2.543 19 G HA2 0.871 4.830 3.960 -0.002 0.000 0.267 19 G HA3 0.871 4.830 3.960 -0.002 0.000 0.267 19 G C 0.275 175.207 174.900 0.053 0.000 1.406 19 G CA 0.883 46.017 45.100 0.057 0.000 1.048 19 G HN 1.542 nan 8.290 nan 0.000 0.548 20 T N -2.635 111.957 114.554 0.063 0.000 2.841 20 T HA 0.456 4.805 4.350 -0.002 0.000 0.296 20 T C -1.450 173.271 174.700 0.035 0.000 1.166 20 T CA -0.784 61.349 62.100 0.055 0.000 1.007 20 T CB 1.816 70.735 68.868 0.084 0.000 1.253 20 T HN 0.250 nan 8.240 nan 0.000 0.511 21 D N 1.642 122.061 120.400 0.033 0.000 2.487 21 D HA 0.460 5.098 4.640 -0.002 0.000 0.243 21 D C 0.718 177.061 176.300 0.073 0.000 1.154 21 D CA 0.396 54.413 54.000 0.028 0.000 0.876 21 D CB 0.469 41.301 40.800 0.054 0.000 1.161 21 D HN 0.910 nan 8.370 nan 0.000 0.478 22 A N 3.136 125.997 122.820 0.068 0.000 2.448 22 A HA 0.144 4.463 4.320 -0.002 0.000 0.239 22 A C 0.270 177.986 177.584 0.220 0.000 1.080 22 A CA -0.318 51.833 52.037 0.190 0.000 0.779 22 A CB 0.320 19.464 19.000 0.240 0.000 1.026 22 A HN 0.431 nan 8.150 nan 0.000 0.499 23 D N 0.827 121.307 120.400 0.134 0.000 2.313 23 D HA 0.265 4.903 4.640 -0.002 0.000 0.247 23 D C -0.022 176.257 176.300 -0.034 0.000 1.094 23 D CA 0.039 54.059 54.000 0.032 0.000 0.925 23 D CB 0.585 41.355 40.800 -0.049 0.000 1.188 23 D HN 0.554 nan 8.370 nan 0.000 0.430 24 E N 0.048 120.123 120.200 -0.208 0.000 2.480 24 E HA 0.276 4.625 4.350 -0.002 0.000 0.258 24 E C 0.947 177.435 176.600 -0.187 0.000 0.984 24 E CA 0.280 56.458 56.400 -0.370 0.000 0.930 24 E CB 0.285 29.730 29.700 -0.425 0.000 0.936 24 E HN 0.693 nan 8.360 nan 0.000 0.466 25 G N 3.377 112.103 108.800 -0.123 0.000 2.160 25 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.251 25 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.251 25 G C 0.680 175.436 174.900 -0.239 0.000 1.008 25 G CA 0.633 45.655 45.100 -0.131 0.000 0.724 25 G HN 0.695 nan 8.290 nan 0.000 0.514 26 E N -1.292 118.723 120.200 -0.308 0.000 2.318 26 E HA 0.102 4.451 4.350 -0.002 0.000 0.193 26 E C 0.416 176.322 176.600 -1.157 0.000 0.998 26 E CA 0.088 56.097 56.400 -0.651 0.000 0.859 26 E CB 0.117 29.444 29.700 -0.621 0.000 0.812 26 E HN 0.655 nan 8.360 nan 0.000 0.492 27 W N 0.384 121.345 121.300 -0.565 0.000 1.950 27 W HA 0.349 5.008 4.660 -0.002 0.000 0.289 27 W C -2.272 173.626 176.519 -1.035 0.000 0.883 27 W CA -1.594 55.101 57.345 -1.083 0.000 2.031 27 W CB 1.140 30.145 29.460 -0.758 0.000 2.266 27 W HN 0.047 nan 8.180 nan 0.000 0.400 28 P HA -0.138 nan 4.420 nan 0.000 0.230 28 P C 0.993 178.278 177.300 -0.024 0.000 1.158 28 P CA 1.269 64.235 63.100 -0.223 0.000 0.769 28 P CB -0.095 31.561 31.700 -0.074 0.000 0.807 29 W N -0.836 120.542 121.300 0.131 0.000 3.139 29 W HA 0.289 4.948 4.660 -0.002 0.000 0.260 29 W C 0.501 177.127 176.519 0.178 0.000 1.312 29 W CA -0.419 57.006 57.345 0.134 0.000 1.606 29 W CB -1.277 28.245 29.460 0.104 0.000 1.118 29 W HN -0.145 nan 8.180 nan 0.000 0.675 30 Q N 2.431 122.219 119.800 -0.021 0.000 2.296 30 Q HA 0.361 4.700 4.340 -0.002 0.000 0.262 30 Q C -0.814 175.358 176.000 0.287 0.000 0.981 30 Q CA -0.037 55.842 55.803 0.125 0.000 0.905 30 Q CB 1.127 29.835 28.738 -0.049 0.000 1.186 30 Q HN 0.118 nan 8.270 nan 0.000 0.399 31 V N 3.176 123.298 119.914 0.346 0.000 2.715 31 V HA 0.578 4.697 4.120 -0.002 0.000 0.310 31 V C -0.539 175.840 176.094 0.476 0.000 1.054 31 V CA -0.917 61.603 62.300 0.366 0.000 0.928 31 V CB 2.029 34.003 31.823 0.251 0.000 1.007 31 V HN 0.810 nan 8.190 nan 0.000 0.437 32 S N 3.889 119.836 115.700 0.412 0.000 2.449 32 S HA 0.633 5.102 4.470 -0.002 0.000 0.310 32 S C -0.970 173.876 174.600 0.411 0.000 1.096 32 S CA -0.588 57.871 58.200 0.430 0.000 1.095 32 S CB 0.492 63.742 63.200 0.083 0.000 1.007 32 S HN 0.508 nan 8.310 nan 0.000 0.474 33 L N 6.109 127.525 121.223 0.321 0.000 2.265 33 L HA 0.430 4.769 4.340 -0.002 0.000 0.289 33 L C 0.053 177.227 176.870 0.506 0.000 1.033 33 L CA -0.165 54.885 54.840 0.349 0.000 0.814 33 L CB 0.955 43.075 42.059 0.102 0.000 1.203 33 L HN 0.781 nan 8.230 nan 0.000 0.423 34 H N 2.309 121.630 119.070 0.418 0.000 2.459 34 H HA 0.535 5.090 4.556 -0.002 0.000 0.332 34 H C -0.220 175.207 175.328 0.166 0.000 1.094 34 H CA -0.639 55.575 56.048 0.276 0.000 1.224 34 H CB 2.283 32.237 29.762 0.321 0.000 1.449 34 H HN 0.733 nan 8.280 nan 0.000 0.484 35 A N 4.052 126.816 122.820 -0.094 0.000 2.295 35 A HA 0.332 4.650 4.320 -0.002 0.000 0.318 35 A C 0.097 177.549 177.584 -0.221 0.000 1.134 35 A CA -0.761 50.990 52.037 -0.476 0.000 0.827 35 A CB 0.593 19.100 19.000 -0.822 0.000 1.136 35 A HN 0.722 nan 8.150 nan 0.000 0.493 36 L N 1.732 122.816 121.223 -0.232 0.000 2.660 36 L HA 0.236 4.575 4.340 -0.002 0.000 0.272 36 L C 1.509 178.324 176.870 -0.091 0.000 1.194 36 L CA 1.510 56.284 54.840 -0.110 0.000 0.945 36 L CB -0.156 41.837 42.059 -0.110 0.000 1.212 36 L HN 1.267 nan 8.230 nan 0.000 0.490 37 G N 2.733 111.508 108.800 -0.041 0.000 2.176 37 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.253 37 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.253 37 G C 0.631 175.504 174.900 -0.045 0.000 0.979 37 G CA 0.495 45.573 45.100 -0.037 0.000 0.641 37 G HN 0.705 nan 8.290 nan 0.000 0.530 38 Q N -0.629 119.132 119.800 -0.065 0.000 2.185 38 Q HA 0.461 4.799 4.340 -0.002 0.000 0.234 38 Q C 1.510 177.446 176.000 -0.106 0.000 0.819 38 Q CA 0.344 56.098 55.803 -0.081 0.000 0.961 38 Q CB 1.525 30.199 28.738 -0.108 0.000 1.140 38 Q HN 1.643 nan 8.270 nan 0.000 0.492 39 G N 2.063 110.791 108.800 -0.120 0.000 2.598 39 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.244 39 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.244 39 G C -0.493 173.987 174.900 -0.700 0.000 1.302 39 G CA 0.107 45.014 45.100 -0.321 0.000 0.903 39 G HN 0.568 nan 8.290 nan 0.000 0.575 40 H N 0.396 118.888 119.070 -0.962 0.000 2.964 40 H HA 0.438 4.993 4.556 -0.002 0.000 0.328 40 H C 1.370 176.603 175.328 -0.159 0.000 1.030 40 H CA 0.500 56.191 56.048 -0.596 0.000 1.445 40 H CB 0.221 29.776 29.762 -0.346 0.000 1.449 40 H HN 0.408 nan 8.280 nan 0.000 0.581 41 I N 3.940 124.167 120.570 -0.572 0.000 4.530 41 I HA 0.072 4.241 4.170 -0.002 0.000 0.318 41 I C 0.398 176.364 176.117 -0.252 0.000 1.257 41 I CA 0.658 61.825 61.300 -0.222 0.000 1.301 41 I CB -0.247 37.765 38.000 0.020 0.000 1.297 41 I HN 0.714 nan 8.210 nan 0.000 0.451 42 C N -0.540 118.508 119.300 -0.419 0.000 3.320 42 C HA 0.829 5.288 4.460 -0.002 0.000 0.335 42 C C 0.105 175.082 174.990 -0.022 0.000 1.430 42 C CA -0.402 58.510 59.018 -0.178 0.000 1.271 42 C CB 1.000 28.639 27.740 -0.169 0.000 1.609 42 C HN 0.322 nan 8.230 nan 0.000 0.457 43 G N 0.012 108.902 108.800 0.150 0.000 2.471 43 G HA2 0.971 4.929 3.960 -0.002 0.000 0.332 43 G HA3 0.971 4.929 3.960 -0.002 0.000 0.332 43 G C -0.537 174.468 174.900 0.176 0.000 1.176 43 G CA -0.033 45.233 45.100 0.276 0.000 0.949 43 G HN 2.123 nan 8.290 nan 0.000 0.488 44 A N -0.553 122.397 122.820 0.216 0.000 2.588 44 A HA 0.837 5.156 4.320 -0.002 0.000 0.290 44 A C -0.764 176.952 177.584 0.219 0.000 1.136 44 A CA -0.504 51.637 52.037 0.173 0.000 0.681 44 A CB 1.533 20.608 19.000 0.125 0.000 1.282 44 A HN 1.261 nan 8.150 nan 0.000 0.421 45 S N -0.130 115.695 115.700 0.208 0.000 2.647 45 S HA 0.501 4.970 4.470 -0.002 0.000 0.300 45 S C -1.143 173.601 174.600 0.239 0.000 1.129 45 S CA -0.453 57.907 58.200 0.267 0.000 1.029 45 S CB 0.682 64.035 63.200 0.255 0.000 1.007 45 S HN 1.132 nan 8.310 nan 0.000 0.484 46 L N 7.175 128.567 121.223 0.282 0.000 2.597 46 L HA 0.292 4.630 4.340 -0.002 0.000 0.271 46 L C 0.779 177.775 176.870 0.210 0.000 1.157 46 L CA 0.738 55.727 54.840 0.249 0.000 0.928 46 L CB -0.061 42.163 42.059 0.275 0.000 1.216 46 L HN 0.787 nan 8.230 nan 0.000 0.481 47 I N 1.194 121.876 120.570 0.186 0.000 4.070 47 I HA 0.387 4.556 4.170 -0.002 0.000 0.328 47 I C 0.485 176.700 176.117 0.162 0.000 1.298 47 I CA 0.273 61.657 61.300 0.140 0.000 1.173 47 I CB 0.243 38.311 38.000 0.112 0.000 1.051 47 I HN 0.608 nan 8.210 nan 0.000 0.409 48 S N 0.017 115.854 115.700 0.228 0.000 2.615 48 S HA 0.503 4.972 4.470 -0.002 0.000 0.268 48 S C -2.564 172.192 174.600 0.260 0.000 1.146 48 S CA -0.690 57.663 58.200 0.256 0.000 0.818 48 S CB 1.153 64.511 63.200 0.264 0.000 1.111 48 S HN -0.162 nan 8.310 nan 0.000 0.465 49 P HA 0.135 nan 4.420 nan 0.000 0.223 49 P C 0.347 177.655 177.300 0.012 0.000 1.151 49 P CA 1.166 64.305 63.100 0.066 0.000 0.787 49 P CB -0.259 31.405 31.700 -0.060 0.000 0.788 50 N N -3.354 115.361 118.700 0.025 0.000 2.250 50 N HA 0.088 4.827 4.740 -0.002 0.000 0.190 50 N C -0.334 174.953 175.510 -0.372 0.000 1.116 50 N CA -0.076 52.861 53.050 -0.187 0.000 0.881 50 N CB 0.145 38.484 38.487 -0.246 0.000 1.006 50 N HN 0.126 nan 8.380 nan 0.000 0.491 51 W N 1.120 122.420 121.300 -0.001 0.000 2.819 51 W HA 0.582 5.241 4.660 -0.002 0.000 0.337 51 W C -0.967 175.556 176.519 0.006 0.000 1.077 51 W CA -0.652 56.682 57.345 -0.019 0.000 1.226 51 W CB 1.230 30.670 29.460 -0.033 0.000 1.419 51 W HN -0.292 nan 8.180 nan 0.000 0.502 52 L N 2.924 124.296 121.223 0.249 0.000 2.342 52 L HA 0.745 5.084 4.340 -0.002 0.000 0.271 52 L C -0.561 176.408 176.870 0.165 0.000 1.008 52 L CA -1.485 53.456 54.840 0.167 0.000 0.818 52 L CB 1.516 43.621 42.059 0.077 0.000 1.296 52 L HN 0.004 nan 8.230 nan 0.000 0.427 53 V N 1.373 121.371 119.914 0.141 0.000 2.370 53 V HA 0.531 4.650 4.120 -0.002 0.000 0.283 53 V C -0.060 176.094 176.094 0.101 0.000 1.023 53 V CA 0.034 62.403 62.300 0.116 0.000 0.857 53 V CB 1.591 33.483 31.823 0.116 0.000 0.985 53 V HN 0.864 nan 8.190 nan 0.000 0.443 54 S N 3.156 118.901 115.700 0.075 0.000 2.806 54 S HA 0.877 5.346 4.470 -0.002 0.000 0.306 54 S C -0.478 174.148 174.600 0.042 0.000 1.167 54 S CA -0.055 58.191 58.200 0.077 0.000 0.847 54 S CB 1.856 65.130 63.200 0.122 0.000 1.216 54 S HN 1.004 nan 8.310 nan 0.000 0.532 55 A N 0.926 123.731 122.820 -0.025 0.000 2.328 55 A HA 0.689 5.008 4.320 -0.002 0.000 0.284 55 A C 1.177 178.584 177.584 -0.295 0.000 1.160 55 A CA 0.169 52.111 52.037 -0.160 0.000 0.818 55 A CB 0.253 19.133 19.000 -0.200 0.000 1.087 55 A HN 1.209 nan 8.150 nan 0.000 0.504 56 A N 1.807 124.388 122.820 -0.399 0.000 1.917 56 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 56 A C 1.823 178.924 177.584 -0.804 0.000 1.182 56 A CA 1.916 53.589 52.037 -0.606 0.000 0.633 56 A CB -1.064 17.305 19.000 -1.052 0.000 0.819 56 A HN 1.127 nan 8.150 nan 0.000 0.448 57 H N -1.639 116.869 119.070 -0.937 0.000 2.560 57 H HA -0.064 4.491 4.556 -0.002 0.000 0.283 57 H C 1.579 176.723 175.328 -0.306 0.000 1.028 57 H CA 1.303 57.024 56.048 -0.545 0.000 1.221 57 H CB -0.748 28.662 29.762 -0.587 0.000 1.363 57 H HN 0.437 nan 8.280 nan 0.000 0.594 58 C N 0.677 119.419 119.300 -0.931 0.000 2.500 58 C HA 0.119 4.578 4.460 -0.002 0.000 0.273 58 C C 0.349 174.779 174.990 -0.934 0.000 1.428 58 C CA -0.128 58.290 59.018 -1.000 0.000 1.766 58 C CB -1.322 25.570 27.740 -1.414 0.000 1.817 58 C HN 0.431 nan 8.230 nan 0.000 0.543 59 Y N -0.471 119.796 120.300 -0.056 0.000 2.659 59 Y HA 0.420 4.969 4.550 -0.002 0.000 0.333 59 Y C 0.047 176.014 175.900 0.112 0.000 1.064 59 Y CA -1.676 56.471 58.100 0.079 0.000 1.141 59 Y CB 0.004 38.435 38.460 -0.049 0.000 1.316 59 Y HN -0.220 nan 8.280 nan 0.000 0.509 60 D N 2.397 122.955 120.400 0.263 0.000 2.368 60 D HA 0.056 4.695 4.640 -0.002 0.000 0.268 60 D C -1.816 174.639 176.300 0.258 0.000 1.298 60 D CA -1.482 52.626 54.000 0.180 0.000 0.938 60 D CB 0.869 41.729 40.800 0.101 0.000 1.101 60 D HN 0.186 nan 8.370 nan 0.000 0.509 61 P HA -0.206 nan 4.420 nan 0.000 0.218 61 P C 1.255 178.664 177.300 0.181 0.000 1.152 61 P CA 1.884 65.090 63.100 0.176 0.000 0.857 61 P CB -0.143 31.578 31.700 0.035 0.000 0.787 62 T N -4.006 110.608 114.554 0.101 0.000 3.007 62 T HA -0.109 4.240 4.350 -0.002 0.000 0.270 62 T C 1.480 176.200 174.700 0.035 0.000 1.107 62 T CA 0.829 62.959 62.100 0.051 0.000 1.118 62 T CB -0.626 68.255 68.868 0.021 0.000 0.889 62 T HN 0.092 nan 8.240 nan 0.000 0.506 63 Q N -0.439 119.374 119.800 0.021 0.000 2.360 63 Q HA 0.210 4.549 4.340 -0.002 0.000 0.202 63 Q C -0.713 175.140 176.000 -0.245 0.000 0.915 63 Q CA 0.083 55.803 55.803 -0.139 0.000 0.943 63 Q CB 0.107 28.701 28.738 -0.240 0.000 1.064 63 Q HN 0.707 nan 8.270 nan 0.000 0.511 64 W N 0.289 121.601 121.300 0.020 0.000 2.689 64 W HA 0.384 5.043 4.660 -0.002 0.000 0.340 64 W C -0.201 176.309 176.519 -0.014 0.000 1.060 64 W CA -0.499 56.865 57.345 0.032 0.000 1.218 64 W CB 1.716 31.201 29.460 0.040 0.000 1.410 64 W HN -0.357 nan 8.180 nan 0.000 0.528 65 T N 1.959 116.680 114.554 0.278 0.000 2.861 65 T HA 0.714 5.063 4.350 -0.002 0.000 0.287 65 T C -0.726 173.978 174.700 0.007 0.000 1.003 65 T CA -0.623 61.489 62.100 0.021 0.000 0.977 65 T CB 1.501 70.294 68.868 -0.124 0.000 0.996 65 T HN 0.467 nan 8.240 nan 0.000 0.448 66 A N 2.516 125.227 122.820 -0.181 0.000 2.318 66 A HA 0.832 5.150 4.320 -0.002 0.000 0.324 66 A C -1.123 176.252 177.584 -0.349 0.000 1.170 66 A CA -0.619 51.351 52.037 -0.111 0.000 0.810 66 A CB 0.330 19.300 19.000 -0.050 0.000 1.198 66 A HN 0.733 nan 8.150 nan 0.000 0.484 67 F N 1.919 121.860 119.950 -0.016 0.000 2.444 67 F HA 0.585 5.110 4.527 -0.002 0.000 0.342 67 F C -0.203 175.616 175.800 0.033 0.000 1.121 67 F CA -0.358 57.613 58.000 -0.048 0.000 0.997 67 F CB 1.740 40.638 39.000 -0.169 0.000 1.130 67 F HN 0.326 nan 8.300 nan 0.000 0.454 68 L N 1.718 123.053 121.223 0.186 0.000 2.330 68 L HA 0.736 5.075 4.340 -0.002 0.000 0.271 68 L C 0.783 177.761 176.870 0.181 0.000 1.013 68 L CA -0.587 54.362 54.840 0.181 0.000 0.816 68 L CB 1.803 43.943 42.059 0.135 0.000 1.287 68 L HN 0.800 nan 8.230 nan 0.000 0.435 69 G N 1.584 110.494 108.800 0.183 0.000 2.179 69 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.257 69 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.257 69 G C -0.425 174.588 174.900 0.187 0.000 1.010 69 G CA 0.104 45.298 45.100 0.157 0.000 0.736 69 G HN 0.434 nan 8.290 nan 0.000 0.513 70 L N -0.370 121.003 121.223 0.250 0.000 2.292 70 L HA 0.769 5.108 4.340 -0.002 0.000 0.284 70 L C 1.209 178.354 176.870 0.459 0.000 1.065 70 L CA -0.252 54.740 54.840 0.253 0.000 0.806 70 L CB 1.228 43.346 42.059 0.097 0.000 1.175 70 L HN 0.282 nan 8.230 nan 0.000 0.431 71 H N 1.669 120.903 119.070 0.273 0.000 2.481 71 H HA 0.293 4.848 4.556 -0.002 0.000 0.291 71 H C -0.613 174.951 175.328 0.394 0.000 1.009 71 H CA 0.408 56.642 56.048 0.311 0.000 1.282 71 H CB 0.637 30.488 29.762 0.149 0.000 1.457 71 H HN 0.634 nan 8.280 nan 0.000 0.525 72 D N -0.094 120.429 120.400 0.206 0.000 2.620 72 D HA 0.092 4.730 4.640 -0.002 0.000 0.252 72 D C 0.321 176.600 176.300 -0.035 0.000 1.207 72 D CA -0.378 53.675 54.000 0.089 0.000 0.884 72 D CB 1.522 42.389 40.800 0.112 0.000 1.262 72 D HN 0.144 nan 8.370 nan 0.000 0.552 73 Q N 1.418 121.141 119.800 -0.128 0.000 2.297 73 Q HA -0.107 4.231 4.340 -0.002 0.000 0.208 73 Q C 1.364 177.271 176.000 -0.155 0.000 0.981 73 Q CA 1.178 56.829 55.803 -0.254 0.000 0.876 73 Q CB -0.091 28.476 28.738 -0.284 0.000 0.921 73 Q HN 0.569 nan 8.270 nan 0.000 0.446 74 S N -0.460 115.193 115.700 -0.079 0.000 2.631 74 S HA 0.056 4.525 4.470 -0.002 0.000 0.217 74 S C 0.707 175.279 174.600 -0.047 0.000 0.958 74 S CA -0.156 58.011 58.200 -0.055 0.000 0.920 74 S CB 0.303 63.488 63.200 -0.024 0.000 0.776 74 S HN 0.171 nan 8.310 nan 0.000 0.517 75 Q N 1.158 120.926 119.800 -0.053 0.000 2.928 75 Q HA 0.286 4.624 4.340 -0.002 0.000 0.353 75 Q C -0.769 175.196 176.000 -0.059 0.000 0.870 75 Q CA -0.057 55.729 55.803 -0.029 0.000 0.963 75 Q CB 0.648 29.399 28.738 0.022 0.000 1.419 75 Q HN 0.479 nan 8.270 nan 0.000 0.396 76 R N 1.157 121.581 120.500 -0.126 0.000 4.779 76 R HA 0.419 4.758 4.340 -0.002 0.000 0.217 76 R C 0.040 176.315 176.300 -0.042 0.000 1.934 76 R CA 0.275 56.262 56.100 -0.187 0.000 1.623 76 R CB -0.176 29.836 30.300 -0.481 0.000 1.364 76 R HN 0.511 nan 8.270 nan 0.000 0.799 77 A N 0.830 123.665 122.820 0.025 0.000 2.435 77 A HA -0.091 4.228 4.320 -0.002 0.000 0.686 77 A C -2.524 175.082 177.584 0.036 0.000 0.138 77 A CA -1.357 50.699 52.037 0.032 0.000 0.024 77 A CB -1.159 17.867 19.000 0.043 0.000 3.974 77 A HN 0.295 nan 8.150 nan 0.000 0.548 78 P HA 0.454 nan 4.420 nan 0.000 0.268 78 P C 1.294 178.615 177.300 0.036 0.000 1.205 78 P CA 1.589 64.705 63.100 0.027 0.000 0.771 78 P CB 0.714 32.424 31.700 0.017 0.000 0.858 79 G N 0.790 109.615 108.800 0.041 0.000 2.345 79 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 79 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 79 G C 0.043 174.986 174.900 0.072 0.000 1.058 79 G CA -0.064 45.067 45.100 0.052 0.000 0.632 79 G HN 0.580 nan 8.290 nan 0.000 0.508 80 V N 2.083 122.046 119.914 0.082 0.000 2.585 80 V HA 0.423 4.542 4.120 -0.002 0.000 0.296 80 V C 0.512 176.668 176.094 0.103 0.000 1.035 80 V CA 0.677 63.045 62.300 0.114 0.000 1.084 80 V CB 1.325 33.225 31.823 0.128 0.000 0.953 80 V HN 0.518 nan 8.190 nan 0.000 0.483 81 Q N 3.132 122.994 119.800 0.104 0.000 2.330 81 Q HA 0.452 4.790 4.340 -0.002 0.000 0.269 81 Q C -0.522 175.472 176.000 -0.010 0.000 1.022 81 Q CA -0.454 55.376 55.803 0.045 0.000 0.796 81 Q CB 2.659 31.416 28.738 0.032 0.000 1.271 81 Q HN 0.840 nan 8.270 nan 0.000 0.450 82 E N 3.183 123.328 120.200 -0.091 0.000 2.175 82 E HA 0.397 4.746 4.350 -0.002 0.000 0.278 82 E C -0.897 175.547 176.600 -0.260 0.000 0.969 82 E CA -0.727 55.481 56.400 -0.320 0.000 0.796 82 E CB 0.868 30.345 29.700 -0.371 0.000 1.104 82 E HN 0.291 nan 8.360 nan 0.000 0.395 83 R N 3.435 123.750 120.500 -0.309 0.000 2.574 83 R HA 0.389 4.728 4.340 -0.002 0.000 0.288 83 R C -0.605 175.579 176.300 -0.193 0.000 1.004 83 R CA -0.738 55.242 56.100 -0.198 0.000 0.895 83 R CB 1.690 31.902 30.300 -0.146 0.000 1.191 83 R HN 0.670 nan 8.270 nan 0.000 0.444 84 R N 2.034 122.448 120.500 -0.144 0.000 2.528 84 R HA 0.505 4.844 4.340 -0.002 0.000 0.271 84 R C 0.177 176.416 176.300 -0.102 0.000 1.056 84 R CA -0.706 55.333 56.100 -0.103 0.000 1.117 84 R CB 0.776 31.028 30.300 -0.080 0.000 1.085 84 R HN 0.314 nan 8.270 nan 0.000 0.530 85 L N 1.653 122.835 121.223 -0.069 0.000 2.360 85 L HA 0.300 4.639 4.340 -0.002 0.000 0.271 85 L C 1.066 177.870 176.870 -0.110 0.000 1.057 85 L CA -0.310 54.462 54.840 -0.112 0.000 0.803 85 L CB 1.254 43.254 42.059 -0.099 0.000 1.207 85 L HN 0.711 nan 8.230 nan 0.000 0.445 86 K N 0.926 121.228 120.400 -0.163 0.000 2.412 86 K HA 0.299 4.618 4.320 -0.002 0.000 0.202 86 K C 0.304 176.827 176.600 -0.128 0.000 1.102 86 K CA -0.222 55.984 56.287 -0.135 0.000 1.027 86 K CB 0.814 33.221 32.500 -0.155 0.000 0.931 86 K HN 0.519 nan 8.250 nan 0.000 0.557 87 R N 0.274 120.671 120.500 -0.170 0.000 2.634 87 R HA 0.463 4.802 4.340 -0.002 0.000 0.263 87 R C -1.773 174.438 176.300 -0.149 0.000 1.060 87 R CA -0.585 55.438 56.100 -0.128 0.000 0.898 87 R CB 1.280 31.512 30.300 -0.112 0.000 1.253 87 R HN 0.174 nan 8.270 nan 0.000 0.461 88 I N 5.273 125.779 120.570 -0.106 0.000 2.466 88 I HA 0.410 4.579 4.170 -0.002 0.000 0.289 88 I C -0.512 175.578 176.117 -0.045 0.000 1.026 88 I CA -0.735 60.469 61.300 -0.161 0.000 1.078 88 I CB 2.085 39.914 38.000 -0.284 0.000 1.249 88 I HN 0.473 nan 8.210 nan 0.000 0.429 89 I N 5.175 125.747 120.570 0.004 0.000 2.464 89 I HA 0.241 4.410 4.170 -0.002 0.000 0.277 89 I C -0.045 176.154 176.117 0.135 0.000 1.040 89 I CA -0.168 61.171 61.300 0.066 0.000 1.153 89 I CB 1.237 39.260 38.000 0.038 0.000 1.274 89 I HN 0.477 nan 8.210 nan 0.000 0.469 90 S N 3.828 119.600 115.700 0.120 0.000 2.565 90 S HA 0.184 4.653 4.470 -0.002 0.000 0.274 90 S C 0.134 174.864 174.600 0.215 0.000 1.309 90 S CA -0.387 57.894 58.200 0.134 0.000 1.043 90 S CB 0.542 63.784 63.200 0.070 0.000 0.939 90 S HN 0.445 nan 8.310 nan 0.000 0.504 91 H N 4.622 123.707 119.070 0.025 0.000 3.094 91 H HA 0.013 4.567 4.556 -0.002 0.000 0.320 91 H C -1.571 173.713 175.328 -0.074 0.000 1.000 91 H CA -1.084 54.825 56.048 -0.231 0.000 1.413 91 H CB 0.839 30.274 29.762 -0.546 0.000 1.405 91 H HN 0.371 nan 8.280 nan 0.000 0.586 92 P HA -0.108 nan 4.420 nan 0.000 0.226 92 P C 0.565 177.968 177.300 0.173 0.000 1.153 92 P CA 0.912 63.979 63.100 -0.056 0.000 0.777 92 P CB 0.117 31.646 31.700 -0.285 0.000 0.794 93 F N -1.817 118.238 119.950 0.175 0.000 2.664 93 F HA 0.261 4.787 4.527 -0.002 0.000 0.303 93 F C 0.924 176.732 175.800 0.013 0.000 1.092 93 F CA -2.183 55.726 58.000 -0.152 0.000 1.305 93 F CB -1.356 37.087 39.000 -0.928 0.000 1.054 93 F HN -0.202 nan 8.300 nan 0.000 0.565 94 F N 2.939 123.000 119.950 0.186 0.000 2.602 94 F HA 0.078 4.605 4.527 -0.001 0.000 0.385 94 F C 0.442 176.326 175.800 0.141 0.000 1.063 94 F CA -0.077 58.013 58.000 0.151 0.000 1.233 94 F CB 0.189 39.239 39.000 0.083 0.000 1.067 94 F HN -0.031 nan 8.300 nan 0.000 0.564 95 N N 5.919 124.269 118.700 -0.583 0.000 2.479 95 N HA 0.085 4.824 4.740 -0.002 0.000 0.261 95 N C 0.140 175.137 175.510 -0.856 0.000 0.979 95 N CA -0.413 52.334 53.050 -0.504 0.000 0.930 95 N CB 0.880 39.304 38.487 -0.105 0.000 1.172 95 N HN 0.760 nan 8.380 nan 0.000 0.499 96 D N 3.067 122.981 120.400 -0.808 0.000 2.371 96 D HA -0.136 4.503 4.640 -0.002 0.000 0.221 96 D C 1.167 177.518 176.300 0.086 0.000 0.986 96 D CA 0.228 53.968 54.000 -0.434 0.000 0.899 96 D CB -0.231 40.507 40.800 -0.104 0.000 0.902 96 D HN 0.495 nan 8.370 nan 0.000 0.530 97 F N 2.008 121.900 119.950 -0.097 0.000 2.219 97 F HA -0.065 4.462 4.527 -0.000 0.000 0.294 97 F C 2.374 178.130 175.800 -0.072 0.000 1.086 97 F CA 1.782 59.749 58.000 -0.054 0.000 1.330 97 F CB 0.197 39.155 39.000 -0.070 0.000 1.047 97 F HN 0.043 nan 8.300 nan 0.000 0.495 98 T N -4.122 110.437 114.554 0.008 0.000 3.014 98 T HA 0.077 4.426 4.350 -0.002 0.000 0.250 98 T C 0.733 175.411 174.700 -0.037 0.000 1.060 98 T CA 0.210 62.244 62.100 -0.110 0.000 1.040 98 T CB -0.287 68.584 68.868 0.004 0.000 0.971 98 T HN 0.180 nan 8.240 nan 0.000 0.497 99 F N 1.060 120.860 119.950 -0.249 0.000 2.953 99 F HA -0.109 4.416 4.527 -0.003 0.000 0.292 99 F C 0.320 176.189 175.800 0.115 0.000 0.747 99 F CA 0.161 58.122 58.000 -0.066 0.000 1.222 99 F CB -2.293 36.581 39.000 -0.211 0.000 1.457 99 F HN 0.333 nan 8.300 nan 0.000 0.383 100 D N -0.460 120.051 120.400 0.183 0.000 2.399 100 D HA 0.209 4.848 4.640 -0.002 0.000 0.241 100 D C 0.470 176.968 176.300 0.331 0.000 1.133 100 D CA 0.529 54.639 54.000 0.182 0.000 0.890 100 D CB 0.143 41.023 40.800 0.133 0.000 1.201 100 D HN 0.202 nan 8.370 nan 0.000 0.432 101 Y N -0.016 120.396 120.300 0.187 0.000 3.168 101 Y HA -0.255 4.294 4.550 -0.002 0.000 0.207 101 Y C 0.139 176.094 175.900 0.092 0.000 1.280 101 Y CA 0.516 58.672 58.100 0.093 0.000 1.235 101 Y CB -1.409 37.013 38.460 -0.064 0.000 1.370 101 Y HN 0.354 nan 8.280 nan 0.000 0.537 102 D N 1.907 122.445 120.400 0.229 0.000 2.517 102 D HA 0.469 5.108 4.640 -0.002 0.000 0.220 102 D C -0.191 176.045 176.300 -0.106 0.000 1.158 102 D CA 0.217 54.295 54.000 0.130 0.000 0.992 102 D CB -0.108 40.854 40.800 0.270 0.000 1.058 102 D HN 0.464 nan 8.370 nan 0.000 0.516 103 I N 1.091 121.518 120.570 -0.238 0.000 2.841 103 I HA 0.679 4.848 4.170 -0.002 0.000 0.298 103 I C -1.830 174.227 176.117 -0.100 0.000 1.304 103 I CA -0.657 60.503 61.300 -0.234 0.000 1.019 103 I CB 1.792 39.485 38.000 -0.512 0.000 1.282 103 I HN 0.294 nan 8.210 nan 0.000 0.432 104 A N 6.987 129.816 122.820 0.015 0.000 2.539 104 A HA 0.829 5.148 4.320 -0.002 0.000 0.296 104 A C -2.026 175.617 177.584 0.098 0.000 1.073 104 A CA -0.584 51.510 52.037 0.095 0.000 0.700 104 A CB 1.834 20.833 19.000 -0.002 0.000 1.296 104 A HN 0.606 nan 8.150 nan 0.000 0.405 105 L N 1.282 122.563 121.223 0.096 0.000 2.322 105 L HA 0.604 4.943 4.340 -0.002 0.000 0.281 105 L C -1.059 175.916 176.870 0.175 0.000 1.014 105 L CA -0.463 54.450 54.840 0.121 0.000 0.815 105 L CB 1.552 43.590 42.059 -0.034 0.000 1.247 105 L HN 0.576 nan 8.230 nan 0.000 0.421 106 L N 2.668 123.992 121.223 0.167 0.000 2.319 106 L HA 0.481 4.820 4.340 -0.002 0.000 0.281 106 L C -0.150 176.580 176.870 -0.234 0.000 1.005 106 L CA -0.429 54.364 54.840 -0.078 0.000 0.828 106 L CB 1.861 43.775 42.059 -0.241 0.000 1.227 106 L HN 0.616 nan 8.230 nan 0.000 0.415 107 E N 3.897 123.734 120.200 -0.605 0.000 2.194 107 E HA 0.345 4.693 4.350 -0.002 0.000 0.284 107 E C -0.696 175.551 176.600 -0.589 0.000 1.035 107 E CA -0.564 55.183 56.400 -1.089 0.000 0.836 107 E CB 1.014 29.919 29.700 -1.325 0.000 1.070 107 E HN 0.506 nan 8.360 nan 0.000 0.401 108 L N 3.857 124.775 121.223 -0.508 0.000 2.439 108 L HA 0.053 4.392 4.340 -0.002 0.000 0.269 108 L C 1.612 178.319 176.870 -0.272 0.000 1.179 108 L CA 0.236 54.893 54.840 -0.305 0.000 0.828 108 L CB 0.577 42.502 42.059 -0.223 0.000 1.106 108 L HN 0.747 nan 8.230 nan 0.000 0.467 109 E N 1.266 121.350 120.200 -0.193 0.000 2.216 109 E HA -0.022 4.327 4.350 -0.002 0.000 0.192 109 E C 0.150 176.668 176.600 -0.137 0.000 0.988 109 E CA 0.909 57.216 56.400 -0.155 0.000 0.834 109 E CB 0.500 30.129 29.700 -0.118 0.000 0.772 109 E HN 0.373 nan 8.360 nan 0.000 0.479 110 K N 0.462 120.781 120.400 -0.135 0.000 2.525 110 K HA 0.298 4.617 4.320 -0.002 0.000 0.254 110 K C -2.841 173.691 176.600 -0.114 0.000 0.934 110 K CA -2.240 53.980 56.287 -0.111 0.000 0.802 110 K CB 2.189 34.632 32.500 -0.095 0.000 1.295 110 K HN -0.177 nan 8.250 nan 0.000 0.433 111 P HA 0.087 nan 4.420 nan 0.000 0.276 111 P C -0.837 176.403 177.300 -0.100 0.000 1.230 111 P CA -0.283 62.752 63.100 -0.109 0.000 0.776 111 P CB 0.997 32.630 31.700 -0.113 0.000 0.888 112 A N 3.556 126.328 122.820 -0.079 0.000 2.507 112 A HA 0.077 4.395 4.320 -0.002 0.000 0.235 112 A C 0.197 177.689 177.584 -0.154 0.000 1.070 112 A CA 0.180 52.187 52.037 -0.051 0.000 0.768 112 A CB -0.263 18.768 19.000 0.050 0.000 1.011 112 A HN 0.560 nan 8.150 nan 0.000 0.502 113 E N 0.891 121.034 120.200 -0.094 0.000 2.182 113 E HA 0.343 4.692 4.350 -0.002 0.000 0.258 113 E C -1.475 175.129 176.600 0.007 0.000 0.879 113 E CA -0.489 55.829 56.400 -0.137 0.000 0.754 113 E CB 1.016 30.676 29.700 -0.066 0.000 1.162 113 E HN 0.577 nan 8.360 nan 0.000 0.419 114 Y N 1.660 121.979 120.300 0.032 0.000 2.578 114 Y HA 0.133 4.681 4.550 -0.002 0.000 0.339 114 Y C 1.194 177.113 175.900 0.031 0.000 1.231 114 Y CA -0.392 57.732 58.100 0.039 0.000 1.461 114 Y CB 0.506 38.990 38.460 0.041 0.000 1.323 114 Y HN 0.539 nan 8.280 nan 0.000 0.590 115 S N -1.348 114.474 115.700 0.204 0.000 2.724 115 S HA 0.275 4.744 4.470 -0.002 0.000 0.278 115 S C 0.465 175.109 174.600 0.074 0.000 1.190 115 S CA -0.301 57.964 58.200 0.110 0.000 0.860 115 S CB 0.492 63.744 63.200 0.087 0.000 1.206 115 S HN 0.445 nan 8.310 nan 0.000 0.507 116 S N 0.291 116.015 115.700 0.041 0.000 2.474 116 S HA 0.066 4.535 4.470 -0.002 0.000 0.235 116 S C 1.211 175.815 174.600 0.005 0.000 0.997 116 S CA 0.765 58.972 58.200 0.013 0.000 0.949 116 S CB -0.551 62.647 63.200 -0.004 0.000 0.766 116 S HN 0.590 nan 8.310 nan 0.000 0.517 117 M N 0.536 120.156 119.600 0.034 0.000 2.304 117 M HA 0.343 4.822 4.480 -0.002 0.000 0.281 117 M C -0.535 175.808 176.300 0.073 0.000 1.014 117 M CA 0.361 55.683 55.300 0.037 0.000 1.054 117 M CB 1.093 33.724 32.600 0.051 0.000 1.551 117 M HN 0.048 nan 8.290 nan 0.000 0.548 118 V N 2.346 122.325 119.914 0.107 0.000 2.419 118 V HA 0.488 4.607 4.120 -0.002 0.000 0.287 118 V C -0.486 175.719 176.094 0.185 0.000 1.017 118 V CA -0.591 61.807 62.300 0.164 0.000 0.844 118 V CB 1.764 33.702 31.823 0.192 0.000 1.011 118 V HN 0.292 nan 8.190 nan 0.000 0.429 119 R N 4.602 125.180 120.500 0.129 0.000 2.668 119 R HA 0.592 4.931 4.340 -0.002 0.000 0.272 119 R C -3.082 173.256 176.300 0.063 0.000 1.019 119 R CA -1.815 54.263 56.100 -0.036 0.000 0.894 119 R CB 3.167 33.479 30.300 0.020 0.000 1.228 119 R HN 0.341 nan 8.270 nan 0.000 0.460 120 P HA 0.329 nan 4.420 nan 0.000 0.278 120 P C -0.791 176.480 177.300 -0.049 0.000 1.258 120 P CA -0.567 62.528 63.100 -0.008 0.000 0.811 120 P CB 0.957 32.599 31.700 -0.097 0.000 1.063 121 I N -0.082 120.406 120.570 -0.136 0.000 2.493 121 I HA 0.292 4.460 4.170 -0.002 0.000 0.298 121 I C -0.180 175.771 176.117 -0.276 0.000 0.998 121 I CA -0.725 60.287 61.300 -0.479 0.000 1.137 121 I CB 1.528 38.967 38.000 -0.936 0.000 1.310 121 I HN 0.165 nan 8.210 nan 0.000 0.445 122 S N 6.641 122.154 115.700 -0.311 0.000 2.548 122 S HA 0.411 4.880 4.470 -0.002 0.000 0.277 122 S C -0.209 174.404 174.600 0.021 0.000 1.315 122 S CA -0.514 57.600 58.200 -0.143 0.000 1.050 122 S CB 0.531 63.588 63.200 -0.238 0.000 0.918 122 S HN 0.371 nan 8.310 nan 0.000 0.497 123 L N 4.889 126.167 121.223 0.091 0.000 2.371 123 L HA 0.372 4.711 4.340 -0.002 0.000 0.272 123 L C -2.063 174.936 176.870 0.216 0.000 1.124 123 L CA -1.938 52.984 54.840 0.136 0.000 0.816 123 L CB 0.301 42.420 42.059 0.099 0.000 1.129 123 L HN 0.387 nan 8.230 nan 0.000 0.448 124 P HA 0.185 nan 4.420 nan 0.000 0.284 124 P C -1.167 176.199 177.300 0.111 0.000 1.253 124 P CA -0.632 62.501 63.100 0.054 0.000 0.800 124 P CB 0.621 32.296 31.700 -0.041 0.000 0.961 125 D N 1.119 121.592 120.400 0.121 0.000 2.378 125 D HA 0.065 4.704 4.640 -0.002 0.000 0.238 125 D C 1.555 177.904 176.300 0.082 0.000 1.180 125 D CA 0.027 54.079 54.000 0.087 0.000 0.895 125 D CB 0.496 41.325 40.800 0.048 0.000 1.192 125 D HN 0.319 nan 8.370 nan 0.000 0.438 126 A N 1.479 124.336 122.820 0.062 0.000 1.997 126 A HA -0.235 4.084 4.320 -0.002 0.000 0.221 126 A C 1.962 179.564 177.584 0.030 0.000 1.172 126 A CA 2.411 54.478 52.037 0.049 0.000 0.645 126 A CB -0.541 18.479 19.000 0.033 0.000 0.813 126 A HN 0.535 nan 8.150 nan 0.000 0.454 127 S N -1.731 113.972 115.700 0.006 0.000 2.558 127 S HA 0.010 4.479 4.470 -0.002 0.000 0.217 127 S C 0.828 175.384 174.600 -0.074 0.000 0.975 127 S CA -0.213 57.965 58.200 -0.037 0.000 0.912 127 S CB -0.503 62.660 63.200 -0.062 0.000 0.776 127 S HN 0.602 nan 8.310 nan 0.000 0.526 128 H N 1.167 120.136 119.070 -0.170 0.000 2.928 128 H HA 0.403 4.958 4.556 -0.002 0.000 0.338 128 H C -1.006 174.098 175.328 -0.375 0.000 1.047 128 H CA 0.595 56.441 56.048 -0.337 0.000 1.435 128 H CB 0.878 30.406 29.762 -0.390 0.000 1.428 128 H HN 0.117 nan 8.280 nan 0.000 0.590 129 V N 7.063 126.770 119.914 -0.345 0.000 2.577 129 V HA 0.187 4.306 4.120 -0.002 0.000 0.303 129 V C -0.860 174.974 176.094 -0.433 0.000 1.042 129 V CA -0.595 61.546 62.300 -0.265 0.000 0.872 129 V CB 1.476 33.205 31.823 -0.157 0.000 0.998 129 V HN 0.555 nan 8.190 nan 0.000 0.423 130 F N 5.726 125.707 119.950 0.052 0.000 2.311 130 F HA 0.540 5.066 4.527 -0.002 0.000 0.371 130 F C -2.015 173.782 175.800 -0.006 0.000 1.083 130 F CA -2.288 55.728 58.000 0.026 0.000 1.113 130 F CB 0.924 39.927 39.000 0.005 0.000 1.349 130 F HN 0.321 nan 8.300 nan 0.000 0.470 131 P HA 0.206 nan 4.420 nan 0.000 0.272 131 P C -0.359 176.965 177.300 0.040 0.000 1.223 131 P CA -0.508 62.618 63.100 0.045 0.000 0.784 131 P CB 0.694 32.400 31.700 0.011 0.000 0.923 132 A N 1.757 124.586 122.820 0.016 0.000 2.587 132 A HA 0.359 4.678 4.320 -0.002 0.000 0.235 132 A C 1.548 179.127 177.584 -0.008 0.000 1.044 132 A CA 0.956 52.991 52.037 -0.004 0.000 0.754 132 A CB -1.478 17.518 19.000 -0.007 0.000 0.968 132 A HN 0.926 nan 8.150 nan 0.000 0.509 133 G N 1.111 109.894 108.800 -0.029 0.000 2.217 133 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.246 133 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.246 133 G C 0.461 175.345 174.900 -0.027 0.000 0.990 133 G CA 0.578 45.662 45.100 -0.026 0.000 0.627 133 G HN 1.002 nan 8.290 nan 0.000 0.522 134 K N 1.509 121.900 120.400 -0.015 0.000 2.412 134 K HA 0.533 4.851 4.320 -0.002 0.000 0.284 134 K C 0.840 177.405 176.600 -0.058 0.000 1.046 134 K CA 0.286 56.575 56.287 0.003 0.000 0.999 134 K CB 0.286 32.827 32.500 0.068 0.000 0.941 134 K HN 0.592 nan 8.250 nan 0.000 0.474 135 A N 6.785 129.570 122.820 -0.058 0.000 2.438 135 A HA 0.266 4.585 4.320 -0.002 0.000 0.280 135 A C 0.265 177.741 177.584 -0.180 0.000 1.160 135 A CA -0.317 51.631 52.037 -0.148 0.000 0.821 135 A CB -0.486 18.443 19.000 -0.119 0.000 1.101 135 A HN 0.807 nan 8.150 nan 0.000 0.515 136 I N -1.968 118.414 120.570 -0.314 0.000 3.516 136 I HA 0.904 5.073 4.170 -0.002 0.000 0.297 136 I C -1.324 174.492 176.117 -0.502 0.000 1.139 136 I CA -1.731 59.406 61.300 -0.271 0.000 1.020 136 I CB 1.855 39.770 38.000 -0.141 0.000 1.341 136 I HN 0.564 nan 8.210 nan 0.000 0.490 137 W N 1.366 122.632 121.300 -0.058 0.000 2.781 137 W HA 0.691 5.350 4.660 -0.002 0.000 0.333 137 W C -1.017 175.387 176.519 -0.192 0.000 1.047 137 W CA -0.845 56.458 57.345 -0.071 0.000 1.236 137 W CB 1.958 31.471 29.460 0.089 0.000 1.394 137 W HN 0.296 nan 8.180 nan 0.000 0.466 138 V N 4.178 124.091 119.914 -0.001 0.000 2.513 138 V HA 0.829 4.948 4.120 -0.002 0.000 0.299 138 V C -0.281 175.703 176.094 -0.183 0.000 1.035 138 V CA -0.309 61.959 62.300 -0.053 0.000 0.889 138 V CB 1.687 33.544 31.823 0.057 0.000 0.988 138 V HN 0.572 nan 8.190 nan 0.000 0.440 139 T N 2.659 117.040 114.554 -0.287 0.000 2.916 139 T HA 0.985 5.334 4.350 -0.002 0.000 0.292 139 T C -0.158 174.353 174.700 -0.315 0.000 1.055 139 T CA -0.239 61.577 62.100 -0.473 0.000 1.009 139 T CB 1.757 70.121 68.868 -0.841 0.000 1.118 139 T HN 1.671 nan 8.240 nan 0.000 0.497 140 G N -0.429 108.117 108.800 -0.423 0.000 2.338 140 G HA2 0.384 4.343 3.960 -0.002 0.000 0.295 140 G HA3 0.384 4.343 3.960 -0.002 0.000 0.295 140 G C -1.232 173.410 174.900 -0.431 0.000 1.461 140 G CA -0.865 44.045 45.100 -0.316 0.000 0.817 140 G HN 0.682 nan 8.290 nan 0.000 0.556 141 W N 1.257 122.434 121.300 -0.206 0.000 3.067 141 W HA 0.383 5.041 4.660 -0.002 0.000 0.417 141 W C 1.071 177.464 176.519 -0.211 0.000 1.029 141 W CA -0.122 57.037 57.345 -0.310 0.000 1.992 141 W CB 0.902 29.988 29.460 -0.624 0.000 1.122 141 W HN 0.814 nan 8.180 nan 0.000 0.681 142 G N -0.167 108.683 108.800 0.084 0.000 2.611 142 G HA2 0.066 4.024 3.960 -0.002 0.000 0.273 142 G HA3 0.066 4.024 3.960 -0.002 0.000 0.273 142 G C -0.343 174.643 174.900 0.144 0.000 1.305 142 G CA -0.514 44.645 45.100 0.098 0.000 1.010 142 G HN 0.255 nan 8.290 nan 0.000 0.509 143 H N -1.204 117.902 119.070 0.061 0.000 2.972 143 H HA 0.062 4.617 4.556 -0.002 0.000 0.343 143 H C 1.388 176.732 175.328 0.028 0.000 1.054 143 H CA 0.558 56.625 56.048 0.032 0.000 1.412 143 H CB 0.756 30.526 29.762 0.013 0.000 1.385 143 H HN 0.527 nan 8.280 nan 0.000 0.600 144 T N -0.209 114.428 114.554 0.139 0.000 3.107 144 T HA 0.015 4.364 4.350 -0.002 0.000 0.249 144 T C 0.411 175.156 174.700 0.074 0.000 1.096 144 T CA -0.200 61.948 62.100 0.079 0.000 1.012 144 T CB 0.119 69.013 68.868 0.043 0.000 0.977 144 T HN 0.743 nan 8.240 nan 0.000 0.527 145 Q N -0.532 119.322 119.800 0.091 0.000 2.534 145 Q HA 0.406 4.745 4.340 -0.002 0.000 0.290 145 Q C -1.496 174.589 176.000 0.143 0.000 0.991 145 Q CA -1.325 54.537 55.803 0.099 0.000 0.783 145 Q CB 0.728 29.501 28.738 0.059 0.000 1.470 145 Q HN 0.204 nan 8.270 nan 0.000 0.406 146 Y N 1.147 121.485 120.300 0.064 0.000 2.597 146 Y HA 0.326 4.874 4.550 -0.002 0.000 0.336 146 Y C 1.306 177.247 175.900 0.068 0.000 1.216 146 Y CA 2.079 60.228 58.100 0.081 0.000 1.463 146 Y CB 0.618 39.108 38.460 0.051 0.000 1.303 146 Y HN 0.962 nan 8.280 nan 0.000 0.576 147 G N 3.717 112.045 108.800 -0.786 0.000 2.321 147 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.287 147 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.287 147 G C 0.336 175.031 174.900 -0.342 0.000 1.018 147 G CA 0.477 45.239 45.100 -0.562 0.000 0.855 147 G HN 1.241 nan 8.290 nan 0.000 0.507 151 G N 1.378 110.267 108.800 0.148 0.000 2.398 151 G HA2 0.512 4.471 3.960 -0.002 0.000 0.246 151 G HA3 0.512 4.471 3.960 -0.002 0.000 0.246 151 G C 0.480 175.448 174.900 0.114 0.000 1.289 151 G CA -0.028 45.202 45.100 0.218 0.000 0.869 151 G HN 1.105 nan 8.290 nan 0.000 0.543 152 A N 2.215 125.102 122.820 0.112 0.000 2.531 152 A HA 0.295 4.614 4.320 -0.002 0.000 0.236 152 A C 1.423 179.106 177.584 0.166 0.000 1.062 152 A CA -0.231 51.862 52.037 0.095 0.000 0.760 152 A CB 0.298 19.320 19.000 0.037 0.000 0.995 152 A HN 0.725 nan 8.150 nan 0.000 0.501 153 L N 2.005 123.292 121.223 0.107 0.000 2.102 153 L HA 0.024 4.362 4.340 -0.002 0.000 0.202 153 L C 0.360 177.334 176.870 0.173 0.000 1.076 153 L CA 0.441 55.342 54.840 0.102 0.000 0.761 153 L CB -0.361 41.720 42.059 0.036 0.000 0.921 153 L HN 0.554 nan 8.230 nan 0.000 0.444 154 I N 1.380 121.990 120.570 0.066 0.000 2.474 154 I HA 0.074 4.243 4.170 -0.002 0.000 0.287 154 I C 0.284 176.292 176.117 -0.183 0.000 1.048 154 I CA -0.781 60.469 61.300 -0.084 0.000 1.383 154 I CB 0.718 38.641 38.000 -0.130 0.000 1.412 154 I HN -0.052 nan 8.210 nan 0.000 0.531 155 L N 7.021 127.993 121.223 -0.417 0.000 2.578 155 L HA -0.042 4.297 4.340 -0.002 0.000 0.279 155 L C 0.227 176.786 176.870 -0.519 0.000 1.227 155 L CA 0.880 55.170 54.840 -0.917 0.000 0.900 155 L CB -0.020 41.486 42.059 -0.921 0.000 1.144 155 L HN 0.497 nan 8.230 nan 0.000 0.496 156 Q N 4.788 124.281 119.800 -0.512 0.000 2.266 156 Q HA 0.430 4.769 4.340 -0.002 0.000 0.261 156 Q C -0.889 174.933 176.000 -0.297 0.000 0.985 156 Q CA -0.603 55.033 55.803 -0.278 0.000 0.873 156 Q CB 1.889 30.519 28.738 -0.181 0.000 1.306 156 Q HN 0.669 nan 8.270 nan 0.000 0.447 157 K N -0.975 119.338 120.400 -0.145 0.000 2.324 157 K HA 0.825 5.144 4.320 -0.002 0.000 0.253 157 K C -0.498 176.177 176.600 0.126 0.000 0.932 157 K CA -1.020 55.213 56.287 -0.089 0.000 0.799 157 K CB 1.800 34.294 32.500 -0.010 0.000 1.154 157 K HN 0.552 nan 8.250 nan 0.000 0.425 158 G N 1.854 110.746 108.800 0.154 0.000 2.626 158 G HA2 0.209 4.168 3.960 -0.002 0.000 0.304 158 G HA3 0.209 4.168 3.960 -0.002 0.000 0.304 158 G C -1.423 173.469 174.900 -0.013 0.000 1.385 158 G CA -0.586 44.585 45.100 0.118 0.000 0.957 158 G HN 0.726 nan 8.290 nan 0.000 0.504 159 E N 2.264 122.325 120.200 -0.231 0.000 2.217 159 E HA 0.386 4.734 4.350 -0.002 0.000 0.279 159 E C 0.343 176.772 176.600 -0.284 0.000 1.068 159 E CA -0.311 55.658 56.400 -0.718 0.000 0.882 159 E CB 0.450 29.685 29.700 -0.775 0.000 1.039 159 E HN 0.541 nan 8.360 nan 0.000 0.418 160 I N 0.789 121.105 120.570 -0.424 0.000 2.892 160 I HA 0.619 4.788 4.170 -0.002 0.000 0.306 160 I C -0.655 175.126 176.117 -0.559 0.000 1.078 160 I CA -1.352 59.654 61.300 -0.490 0.000 1.032 160 I CB 2.130 39.910 38.000 -0.366 0.000 1.229 160 I HN 0.272 nan 8.210 nan 0.000 0.435 161 R N 2.317 122.371 120.500 -0.743 0.000 2.637 161 R HA 0.621 4.960 4.340 -0.002 0.000 0.291 161 R C -0.962 175.133 176.300 -0.342 0.000 0.963 161 R CA -1.004 54.825 56.100 -0.451 0.000 0.901 161 R CB 2.638 32.724 30.300 -0.357 0.000 1.160 161 R HN 0.485 nan 8.270 nan 0.000 0.457 162 V N 4.245 124.030 119.914 -0.214 0.000 2.901 162 V HA 0.024 4.143 4.120 -0.002 0.000 0.307 162 V C 0.612 176.635 176.094 -0.119 0.000 1.084 162 V CA 0.755 62.967 62.300 -0.146 0.000 1.184 162 V CB 0.267 32.050 31.823 -0.066 0.000 0.941 162 V HN 0.562 nan 8.190 nan 0.000 0.493 163 I N 3.047 123.561 120.570 -0.094 0.000 2.646 163 I HA 0.373 4.542 4.170 -0.002 0.000 0.299 163 I C -0.052 176.042 176.117 -0.039 0.000 1.036 163 I CA -0.876 60.383 61.300 -0.068 0.000 1.074 163 I CB 2.138 40.093 38.000 -0.076 0.000 1.258 163 I HN 0.832 nan 8.210 nan 0.000 0.430 164 N N 3.254 121.939 118.700 -0.025 0.000 2.525 164 N HA 0.041 4.780 4.740 -0.002 0.000 0.271 164 N C 0.436 175.940 175.510 -0.011 0.000 1.194 164 N CA -0.424 52.619 53.050 -0.013 0.000 0.964 164 N CB 0.773 39.255 38.487 -0.008 0.000 1.126 164 N HN 0.540 nan 8.380 nan 0.000 0.452 165 Q N 1.047 120.845 119.800 -0.004 0.000 2.181 165 Q HA -0.141 4.198 4.340 -0.002 0.000 0.205 165 Q C 1.138 177.138 176.000 0.000 0.000 0.980 165 Q CA 2.036 57.839 55.803 -0.000 0.000 0.862 165 Q CB -0.448 28.294 28.738 0.005 0.000 0.905 165 Q HN 0.870 nan 8.270 nan 0.000 0.429 166 T N -0.844 113.709 114.554 -0.001 0.000 2.737 166 T HA -0.121 4.227 4.350 -0.002 0.000 0.265 166 T C 1.717 176.416 174.700 -0.001 0.000 1.038 166 T CA 1.701 63.801 62.100 0.000 0.000 1.144 166 T CB -0.572 68.296 68.868 -0.000 0.000 0.866 166 T HN 0.355 nan 8.240 nan 0.000 0.434 167 T N 1.107 115.658 114.554 -0.005 0.000 2.746 167 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 167 T C 2.275 176.969 174.700 -0.011 0.000 1.039 167 T CA 1.144 63.239 62.100 -0.008 0.000 1.142 167 T CB -0.796 68.066 68.868 -0.011 0.000 0.866 167 T HN 0.491 nan 8.240 nan 0.000 0.444 168 c N 1.830 120.421 118.600 -0.015 0.000 2.413 168 c HA -0.128 4.441 4.570 -0.002 0.000 0.277 168 c C 2.649 176.736 174.090 -0.004 0.000 1.228 168 c CA 1.233 57.549 56.329 -0.021 0.000 1.731 168 c CB -1.151 41.345 42.510 -0.023 0.000 2.042 168 c HN 0.624 nan 8.230 nan 0.000 0.468 169 E N 0.279 120.484 120.200 0.008 0.000 2.153 169 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 169 E C 1.777 178.387 176.600 0.017 0.000 0.988 169 E CA 1.387 57.800 56.400 0.020 0.000 0.811 169 E CB -0.215 29.496 29.700 0.018 0.000 0.746 169 E HN 0.654 nan 8.360 nan 0.000 0.466 170 N N 0.529 119.233 118.700 0.007 0.000 2.216 170 N HA -0.067 4.672 4.740 -0.002 0.000 0.183 170 N C 1.808 177.321 175.510 0.005 0.000 1.017 170 N CA 0.782 53.835 53.050 0.005 0.000 0.861 170 N CB -0.066 38.422 38.487 0.001 0.000 0.986 170 N HN 0.167 nan 8.380 nan 0.000 0.428 171 L N -0.229 120.994 121.223 -0.000 0.000 2.217 171 L HA 0.068 4.406 4.340 -0.002 0.000 0.211 171 L C 0.479 177.353 176.870 0.007 0.000 1.107 171 L CA 0.694 55.531 54.840 -0.005 0.000 0.783 171 L CB 0.011 42.058 42.059 -0.020 0.000 0.919 171 L HN 0.010 nan 8.230 nan 0.000 0.442 172 L N 0.467 121.704 121.223 0.024 0.000 2.594 172 L HA 0.340 4.678 4.340 -0.002 0.000 0.245 172 L C -2.424 174.489 176.870 0.071 0.000 1.460 172 L CA -1.677 53.204 54.840 0.069 0.000 0.865 172 L CB 0.763 42.889 42.059 0.112 0.000 1.131 172 L HN -0.166 nan 8.230 nan 0.000 0.506 173 P HA 0.033 nan 4.420 nan 0.000 0.265 173 P C -0.016 177.300 177.300 0.026 0.000 1.193 173 P CA 0.356 63.473 63.100 0.028 0.000 0.765 173 P CB 0.589 32.298 31.700 0.014 0.000 0.823 174 Q N 0.598 120.413 119.800 0.024 0.000 2.362 174 Q HA -0.247 4.092 4.340 -0.002 0.000 0.220 174 Q C 0.447 176.454 176.000 0.012 0.000 0.713 174 Q CA 1.428 57.240 55.803 0.015 0.000 1.345 174 Q CB -2.289 26.450 28.738 0.002 0.000 1.570 174 Q HN 0.698 nan 8.270 nan 0.000 0.701 175 Q N -0.836 118.992 119.800 0.047 0.000 2.211 175 Q HA 0.249 4.588 4.340 -0.002 0.000 0.242 175 Q C 0.281 176.393 176.000 0.187 0.000 0.825 175 Q CA -0.151 55.689 55.803 0.063 0.000 0.951 175 Q CB 1.126 29.926 28.738 0.103 0.000 1.130 175 Q HN 0.224 nan 8.270 nan 0.000 0.496 176 I N 2.691 123.355 120.570 0.157 0.000 2.315 176 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 176 I C 0.741 176.913 176.117 0.091 0.000 1.006 176 I CA 0.101 61.494 61.300 0.155 0.000 1.265 176 I CB 1.032 39.091 38.000 0.100 0.000 1.387 176 I HN 0.004 nan 8.210 nan 0.000 0.475 177 T N 3.569 118.175 114.554 0.087 0.000 2.948 177 T HA 0.486 4.835 4.350 -0.002 0.000 0.285 177 T C -2.091 172.612 174.700 0.004 0.000 1.019 177 T CA -1.930 60.186 62.100 0.027 0.000 1.013 177 T CB 1.931 70.795 68.868 -0.008 0.000 1.117 177 T HN 0.229 nan 8.240 nan 0.000 0.533 178 P HA 0.042 nan 4.420 nan 0.000 0.223 178 P C 1.117 178.388 177.300 -0.049 0.000 1.144 178 P CA 0.533 63.612 63.100 -0.035 0.000 0.783 178 P CB 0.057 31.729 31.700 -0.048 0.000 0.771 179 R N -1.819 118.630 120.500 -0.086 0.000 2.299 179 R HA 0.203 4.542 4.340 -0.002 0.000 0.197 179 R C 0.957 177.295 176.300 0.064 0.000 0.971 179 R CA 0.507 56.575 56.100 -0.053 0.000 1.030 179 R CB -0.629 29.576 30.300 -0.158 0.000 0.932 179 R HN 0.288 nan 8.270 nan 0.000 0.477 180 M N 0.449 120.088 119.600 0.064 0.000 2.508 180 M HA 0.461 4.940 4.480 -0.002 0.000 0.327 180 M C -0.503 175.833 176.300 0.060 0.000 1.160 180 M CA -0.638 54.718 55.300 0.095 0.000 0.980 180 M CB 2.195 34.875 32.600 0.133 0.000 1.693 180 M HN -0.087 nan 8.290 nan 0.000 0.452 181 M N 0.505 120.140 119.600 0.058 0.000 2.446 181 M HA 0.607 5.086 4.480 -0.002 0.000 0.294 181 M C -1.620 174.694 176.300 0.024 0.000 1.158 181 M CA -0.785 54.534 55.300 0.032 0.000 0.899 181 M CB 1.638 34.254 32.600 0.027 0.000 1.687 181 M HN 0.563 nan 8.290 nan 0.000 0.455 182 c N 2.712 121.298 118.600 -0.023 0.000 2.415 182 c HA 0.679 5.248 4.570 -0.002 0.000 0.369 182 c C 0.257 174.320 174.090 -0.045 0.000 1.279 182 c CA -0.668 55.635 56.329 -0.043 0.000 1.886 182 c CB -0.125 42.333 42.510 -0.088 0.000 2.468 182 c HN 0.655 nan 8.230 nan 0.000 0.553 183 V N 4.230 124.143 119.914 -0.002 0.000 2.357 183 V HA 0.389 4.508 4.120 -0.002 0.000 0.281 183 V C -0.564 175.448 176.094 -0.137 0.000 1.015 183 V CA -0.218 61.995 62.300 -0.145 0.000 0.827 183 V CB 0.111 31.715 31.823 -0.365 0.000 1.018 183 V HN 0.670 nan 8.190 nan 0.000 0.432 184 F N 3.093 123.016 119.950 -0.044 0.000 2.425 184 F HA 0.514 5.040 4.527 -0.002 0.000 0.331 184 F C 0.916 176.694 175.800 -0.036 0.000 1.085 184 F CA -1.029 56.946 58.000 -0.042 0.000 1.028 184 F CB 1.582 40.557 39.000 -0.042 0.000 1.177 184 F HN 0.264 nan 8.300 nan 0.000 0.487 185 L N 2.928 124.248 121.223 0.161 0.000 2.912 185 L HA 0.232 4.571 4.340 -0.002 0.000 0.246 185 L C 0.695 177.603 176.870 0.064 0.000 1.371 185 L CA 0.013 54.898 54.840 0.076 0.000 1.196 185 L CB -1.661 40.426 42.059 0.046 0.000 1.596 185 L HN 0.855 nan 8.230 nan 0.000 0.429 186 G N -2.011 106.833 108.800 0.074 0.000 2.933 186 G HA2 0.555 4.514 3.960 -0.002 0.000 0.203 186 G HA3 0.555 4.514 3.960 -0.002 0.000 0.203 186 G C 0.471 175.410 174.900 0.064 0.000 1.170 186 G CA 0.292 45.435 45.100 0.072 0.000 0.880 186 G HN 0.179 nan 8.290 nan 0.000 0.573 187 G N -1.764 107.058 108.800 0.038 0.000 2.812 187 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.219 187 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.219 187 G C 0.180 175.109 174.900 0.047 0.000 1.275 187 G CA 0.806 45.916 45.100 0.017 0.000 0.769 187 G HN 1.651 nan 8.290 nan 0.000 0.527 188 V N 1.782 121.762 119.914 0.109 0.000 2.409 188 V HA 0.751 4.870 4.120 -0.002 0.000 0.291 188 V C -0.577 175.602 176.094 0.142 0.000 1.020 188 V CA -0.065 62.316 62.300 0.136 0.000 0.848 188 V CB 1.669 33.610 31.823 0.197 0.000 0.990 188 V HN 0.600 nan 8.190 nan 0.000 0.430 189 D N 1.881 122.335 120.400 0.089 0.000 2.653 189 D HA 0.375 5.014 4.640 -0.002 0.000 0.258 189 D C -0.327 176.009 176.300 0.060 0.000 1.252 189 D CA -0.229 53.813 54.000 0.069 0.000 0.777 189 D CB 2.393 43.221 40.800 0.047 0.000 1.339 189 D HN 0.592 nan 8.370 nan 0.000 0.422 190 S N -0.046 115.685 115.700 0.052 0.000 2.600 190 S HA 0.633 5.102 4.470 -0.002 0.000 0.265 190 S C 0.240 174.850 174.600 0.016 0.000 1.325 190 S CA -0.380 57.837 58.200 0.029 0.000 1.002 190 S CB 1.203 64.389 63.200 -0.024 0.000 0.921 190 S HN 0.650 nan 8.310 nan 0.000 0.554 191 c N 0.390 119.007 118.600 0.028 0.000 3.275 191 c HA 0.585 5.154 4.570 -0.002 0.000 0.373 191 c C -0.906 173.186 174.090 0.005 0.000 1.934 191 c CA -0.486 55.871 56.329 0.045 0.000 1.228 191 c CB 0.992 43.559 42.510 0.095 0.000 2.317 191 c HN 1.065 nan 8.230 nan 0.000 0.437 192 Q N 0.531 120.292 119.800 -0.064 0.000 2.274 192 Q HA 0.434 4.773 4.340 -0.002 0.000 0.280 192 Q C 0.912 176.758 176.000 -0.256 0.000 1.047 192 Q CA 2.071 57.754 55.803 -0.200 0.000 0.907 192 Q CB 0.260 28.771 28.738 -0.379 0.000 1.171 192 Q HN 1.796 nan 8.270 nan 0.000 0.381 193 G N 3.993 112.757 108.800 -0.060 0.000 2.176 193 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.253 193 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.253 193 G C 0.451 175.503 174.900 0.253 0.000 0.979 193 G CA 0.311 45.473 45.100 0.103 0.000 0.641 193 G HN 0.707 nan 8.290 nan 0.000 0.530 194 D N 1.053 121.540 120.400 0.144 0.000 2.317 194 D HA 0.105 4.744 4.640 -0.002 0.000 0.211 194 D C 1.613 177.997 176.300 0.139 0.000 0.966 194 D CA 0.967 55.053 54.000 0.142 0.000 0.876 194 D CB -0.128 40.717 40.800 0.074 0.000 0.927 194 D HN 0.511 nan 8.370 nan 0.000 0.519 195 S N -0.363 115.415 115.700 0.130 0.000 2.573 195 S HA 0.274 4.743 4.470 -0.002 0.000 0.297 195 S C 1.658 176.291 174.600 0.055 0.000 1.280 195 S CA 0.469 58.747 58.200 0.130 0.000 1.061 195 S CB 0.894 64.223 63.200 0.215 0.000 0.812 195 S HN 0.444 nan 8.310 nan 0.000 0.500 196 G N 1.884 110.713 108.800 0.049 0.000 2.267 196 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.257 196 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.257 196 G C 0.491 175.453 174.900 0.104 0.000 0.998 196 G CA 0.099 45.215 45.100 0.028 0.000 0.620 196 G HN 1.209 nan 8.290 nan 0.000 0.529 197 G N 0.529 109.413 108.800 0.139 0.000 2.653 197 G HA2 0.548 4.507 3.960 -0.002 0.000 0.265 197 G HA3 0.548 4.507 3.960 -0.002 0.000 0.265 197 G C -2.312 172.690 174.900 0.169 0.000 1.237 197 G CA -0.295 44.904 45.100 0.165 0.000 0.946 197 G HN 0.317 nan 8.290 nan 0.000 0.522 198 P HA 0.233 nan 4.420 nan 0.000 0.286 198 P C -0.591 176.785 177.300 0.127 0.000 1.269 198 P CA -0.627 62.589 63.100 0.194 0.000 0.787 198 P CB 1.366 33.279 31.700 0.355 0.000 0.920 199 L N 3.590 124.851 121.223 0.062 0.000 2.295 199 L HA 0.318 4.657 4.340 -0.002 0.000 0.288 199 L C -0.331 176.523 176.870 -0.027 0.000 1.079 199 L CA 0.404 55.197 54.840 -0.077 0.000 0.830 199 L CB -0.241 41.627 42.059 -0.318 0.000 1.200 199 L HN 0.192 nan 8.230 nan 0.000 0.438 200 S N 3.091 118.862 115.700 0.119 0.000 2.429 200 S HA 0.360 4.829 4.470 -0.002 0.000 0.302 200 S C -0.090 174.681 174.600 0.285 0.000 1.115 200 S CA -0.433 57.924 58.200 0.262 0.000 1.095 200 S CB 1.129 64.718 63.200 0.648 0.000 0.987 200 S HN 0.689 nan 8.310 nan 0.000 0.474 201 S N 3.493 119.298 115.700 0.175 0.000 2.410 201 S HA 0.395 4.864 4.470 -0.002 0.000 0.304 201 S C -0.418 174.372 174.600 0.316 0.000 1.095 201 S CA -0.609 57.748 58.200 0.261 0.000 1.089 201 S CB 0.005 63.370 63.200 0.275 0.000 0.968 201 S HN 0.472 nan 8.310 nan 0.000 0.480 202 V N 6.947 127.083 119.914 0.369 0.000 2.348 202 V HA 0.323 4.442 4.120 -0.002 0.000 0.270 202 V C 0.645 176.884 176.094 0.242 0.000 1.037 202 V CA -0.538 61.918 62.300 0.259 0.000 0.872 202 V CB 0.944 32.898 31.823 0.220 0.000 1.002 202 V HN 0.813 nan 8.190 nan 0.000 0.464 203 E N 3.736 124.056 120.200 0.198 0.000 3.400 203 E HA -0.003 4.346 4.350 -0.002 0.000 0.525 203 E C 1.431 178.107 176.600 0.127 0.000 0.243 203 E CA 0.957 57.470 56.400 0.189 0.000 3.036 203 E CB -0.247 29.587 29.700 0.224 0.000 2.308 203 E HN 0.938 nan 8.360 nan 0.000 0.376 204 D N -1.194 119.244 120.400 0.063 0.000 2.984 204 D HA -0.292 4.347 4.640 -0.002 0.000 0.180 204 D C 0.998 177.310 176.300 0.020 0.000 1.316 204 D CA 3.323 57.348 54.000 0.043 0.000 0.991 204 D CB -1.243 39.591 40.800 0.056 0.000 0.957 204 D HN 0.684 nan 8.370 nan 0.000 0.469 205 G N -1.247 107.561 108.800 0.014 0.000 2.255 205 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.196 205 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.196 205 G C 0.264 175.125 174.900 -0.065 0.000 0.998 205 G CA -0.022 45.065 45.100 -0.022 0.000 0.656 205 G HN 0.671 nan 8.290 nan 0.000 0.490 206 R N 0.198 120.658 120.500 -0.068 0.000 2.594 206 R HA 0.642 4.981 4.340 -0.002 0.000 0.272 206 R C 0.011 176.146 176.300 -0.275 0.000 1.074 206 R CA 0.320 56.293 56.100 -0.211 0.000 1.105 206 R CB 0.602 30.788 30.300 -0.190 0.000 1.008 206 R HN 0.309 nan 8.270 nan 0.000 0.472 207 I N 3.172 123.424 120.570 -0.529 0.000 2.500 207 I HA 0.298 4.466 4.170 -0.002 0.000 0.286 207 I C -0.907 174.835 176.117 -0.625 0.000 1.063 207 I CA -0.507 60.531 61.300 -0.437 0.000 1.062 207 I CB 1.174 38.923 38.000 -0.417 0.000 1.223 207 I HN 0.381 nan 8.210 nan 0.000 0.435 208 F N 3.130 123.026 119.950 -0.090 0.000 2.523 208 F HA 0.423 4.948 4.527 -0.002 0.000 0.329 208 F C 0.485 176.201 175.800 -0.139 0.000 1.061 208 F CA -0.709 57.237 58.000 -0.090 0.000 0.967 208 F CB 1.546 40.552 39.000 0.010 0.000 1.218 208 F HN 0.390 nan 8.300 nan 0.000 0.480 209 Q N 1.622 121.449 119.800 0.044 0.000 2.421 209 Q HA 0.451 4.790 4.340 -0.002 0.000 0.242 209 Q C 0.415 176.349 176.000 -0.110 0.000 1.024 209 Q CA -0.327 55.451 55.803 -0.042 0.000 0.891 209 Q CB 1.446 30.167 28.738 -0.029 0.000 1.222 209 Q HN 0.920 nan 8.270 nan 0.000 0.483 210 A N 3.517 126.115 122.820 -0.371 0.000 1.902 210 A HA 0.175 4.494 4.320 -0.002 0.000 0.217 210 A C 0.899 178.267 177.584 -0.360 0.000 1.181 210 A CA 1.505 53.028 52.037 -0.857 0.000 0.623 210 A CB -0.125 18.120 19.000 -1.259 0.000 0.818 210 A HN 0.780 nan 8.150 nan 0.000 0.443 211 G N -3.268 105.417 108.800 -0.192 0.000 2.606 211 G HA2 0.484 4.443 3.960 -0.002 0.000 0.300 211 G HA3 0.484 4.443 3.960 -0.002 0.000 0.300 211 G C -1.678 173.268 174.900 0.077 0.000 1.360 211 G CA 0.057 45.145 45.100 -0.022 0.000 0.783 211 G HN 0.451 nan 8.290 nan 0.000 0.484 212 V N 0.216 120.230 119.914 0.167 0.000 2.604 212 V HA 0.466 4.585 4.120 -0.002 0.000 0.305 212 V C 0.287 176.544 176.094 0.271 0.000 1.043 212 V CA -0.757 61.656 62.300 0.187 0.000 0.888 212 V CB 1.733 33.624 31.823 0.114 0.000 0.995 212 V HN 0.652 nan 8.190 nan 0.000 0.429 213 V N 3.661 123.725 119.914 0.249 0.000 2.493 213 V HA 0.114 4.233 4.120 -0.002 0.000 0.292 213 V C 0.989 177.126 176.094 0.071 0.000 1.016 213 V CA 1.005 63.357 62.300 0.086 0.000 1.097 213 V CB 0.609 32.488 31.823 0.094 0.000 0.947 213 V HN 1.068 nan 8.190 nan 0.000 0.479 214 S N 4.904 120.578 115.700 -0.042 0.000 3.049 214 S HA 0.394 4.863 4.470 -0.002 0.000 0.182 214 S C 0.008 174.794 174.600 0.309 0.000 0.725 214 S CA -0.028 58.318 58.200 0.244 0.000 0.811 214 S CB 0.493 63.872 63.200 0.298 0.000 0.801 214 S HN 0.877 nan 8.310 nan 0.000 0.627 215 W N 0.135 121.389 121.300 -0.077 0.000 3.003 215 W HA 0.711 5.371 4.660 -0.001 0.000 0.362 215 W C -0.495 175.911 176.519 -0.188 0.000 1.213 215 W CA -0.612 56.642 57.345 -0.151 0.000 1.157 215 W CB 0.406 29.708 29.460 -0.262 0.000 1.493 215 W HN 0.582 nan 8.180 nan 0.000 0.589 216 G N 0.289 109.116 108.800 0.045 0.000 2.623 216 G HA2 0.346 4.305 3.960 -0.002 0.000 0.290 216 G HA3 0.346 4.305 3.960 -0.002 0.000 0.290 216 G C -2.113 172.870 174.900 0.138 0.000 1.437 216 G CA -0.582 44.424 45.100 -0.156 0.000 0.798 216 G HN 0.431 nan 8.290 nan 0.000 0.488 220 c N 0.862 119.467 118.600 0.008 0.000 3.359 220 c HA 0.798 5.366 4.570 -0.002 0.000 0.194 220 c C -0.518 173.596 174.090 0.040 0.000 1.659 220 c CA -0.766 55.599 56.329 0.060 0.000 1.338 220 c CB -0.880 41.720 42.510 0.150 0.000 2.109 220 c HN 0.636 nan 8.230 nan 0.000 0.518 221 Q N 0.007 119.800 119.800 -0.011 0.000 2.938 221 Q HA 0.127 4.466 4.340 -0.002 0.000 0.230 221 Q C -0.827 175.166 176.000 -0.011 0.000 1.008 221 Q CA -0.416 55.372 55.803 -0.024 0.000 0.925 221 Q CB 0.887 29.591 28.738 -0.055 0.000 2.116 221 Q HN 0.724 nan 8.270 nan 0.000 0.515 222 R N 1.812 122.306 120.500 -0.009 0.000 2.537 222 R HA -0.026 4.313 4.340 -0.002 0.000 0.281 222 R C 0.152 176.447 176.300 -0.008 0.000 0.988 222 R CA 1.001 57.099 56.100 -0.002 0.000 1.077 222 R CB 0.114 30.410 30.300 -0.006 0.000 0.932 222 R HN 0.638 nan 8.270 nan 0.000 0.409 223 N N 1.871 120.571 118.700 -0.000 0.000 2.778 223 N HA -0.198 4.540 4.740 -0.002 0.000 0.249 223 N C -1.206 174.290 175.510 -0.023 0.000 1.069 223 N CA 1.607 54.652 53.050 -0.008 0.000 0.831 223 N CB -0.656 37.826 38.487 -0.009 0.000 1.142 223 N HN 0.616 nan 8.380 nan 0.000 0.573 224 K N 0.082 120.464 120.400 -0.031 0.000 3.029 224 K HA 0.242 4.561 4.320 -0.002 0.000 0.169 224 K C -2.571 173.984 176.600 -0.076 0.000 1.090 224 K CA -1.017 55.236 56.287 -0.056 0.000 0.883 224 K CB 2.000 34.468 32.500 -0.052 0.000 1.080 224 K HN 0.048 nan 8.250 nan 0.000 0.613 225 P HA 0.068 nan 4.420 nan 0.000 0.277 225 P C 0.314 177.511 177.300 -0.172 0.000 1.240 225 P CA -0.204 62.842 63.100 -0.089 0.000 0.798 225 P CB 0.954 32.606 31.700 -0.079 0.000 0.979 226 G N 0.966 109.673 108.800 -0.154 0.000 2.474 226 G HA2 0.278 4.237 3.960 -0.002 0.000 0.233 226 G HA3 0.278 4.237 3.960 -0.002 0.000 0.233 226 G C -0.402 174.242 174.900 -0.427 0.000 1.278 226 G CA -0.247 44.654 45.100 -0.330 0.000 0.861 226 G HN 0.372 nan 8.290 nan 0.000 0.567 227 V N 2.194 121.637 119.914 -0.784 0.000 2.459 227 V HA 0.480 4.599 4.120 -0.002 0.000 0.295 227 V C -0.896 174.822 176.094 -0.626 0.000 1.029 227 V CA -0.585 61.293 62.300 -0.704 0.000 0.874 227 V CB 1.163 32.200 31.823 -1.309 0.000 0.985 227 V HN 0.622 nan 8.190 nan 0.000 0.438 228 Y N 0.743 120.940 120.300 -0.171 0.000 2.499 228 Y HA 0.490 5.039 4.550 -0.002 0.000 0.347 228 Y C 0.750 176.661 175.900 0.017 0.000 0.987 228 Y CA -0.923 57.145 58.100 -0.053 0.000 1.044 228 Y CB 1.822 40.240 38.460 -0.069 0.000 1.245 228 Y HN 0.537 nan 8.280 nan 0.000 0.461 229 T N 3.360 118.040 114.554 0.211 0.000 2.870 229 T HA 0.205 4.554 4.350 -0.002 0.000 0.300 229 T C 0.182 174.999 174.700 0.196 0.000 0.989 229 T CA -0.525 61.690 62.100 0.192 0.000 1.139 229 T CB -0.049 68.897 68.868 0.130 0.000 0.920 229 T HN 0.349 nan 8.240 nan 0.000 0.537 230 R N 2.825 123.453 120.500 0.213 0.000 2.343 230 R HA 0.110 4.449 4.340 -0.002 0.000 0.326 230 R C 1.040 177.514 176.300 0.291 0.000 1.055 230 R CA -0.574 55.639 56.100 0.188 0.000 0.961 230 R CB 0.271 30.655 30.300 0.140 0.000 0.978 230 R HN 0.440 nan 8.270 nan 0.000 0.443 231 L N 6.898 128.260 121.223 0.232 0.000 2.046 231 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 231 L C -0.928 176.121 176.870 0.298 0.000 1.077 231 L CA 1.588 56.601 54.840 0.289 0.000 0.747 231 L CB -0.693 41.469 42.059 0.172 0.000 0.896 231 L HN 0.468 nan 8.230 nan 0.000 0.432 232 P HA -0.214 nan 4.420 nan 0.000 0.216 232 P C 2.001 179.362 177.300 0.102 0.000 1.154 232 P CA 1.545 64.745 63.100 0.167 0.000 0.865 232 P CB -0.114 31.687 31.700 0.168 0.000 0.789 233 L N -3.191 118.043 121.223 0.019 0.000 2.351 233 L HA -0.149 4.189 4.340 -0.002 0.000 0.220 233 L C 1.538 178.228 176.870 -0.300 0.000 1.127 233 L CA 1.224 55.942 54.840 -0.203 0.000 0.786 233 L CB -0.799 40.999 42.059 -0.434 0.000 0.914 233 L HN -0.037 nan 8.230 nan 0.000 0.443 234 F N -1.647 118.404 119.950 0.169 0.000 2.664 234 F HA 0.145 4.671 4.527 -0.002 0.000 0.303 234 F C 2.164 178.125 175.800 0.268 0.000 1.092 234 F CA -0.333 57.821 58.000 0.257 0.000 1.305 234 F CB -0.084 39.093 39.000 0.296 0.000 1.054 234 F HN -0.178 nan 8.300 nan 0.000 0.565 235 R N 1.384 122.044 120.500 0.268 0.000 2.094 235 R HA -0.187 4.151 4.340 -0.002 0.000 0.239 235 R C 1.426 177.815 176.300 0.149 0.000 1.137 235 R CA 2.203 58.413 56.100 0.183 0.000 0.943 235 R CB -0.692 29.682 30.300 0.123 0.000 0.850 235 R HN 0.092 nan 8.270 nan 0.000 0.433 236 D N -1.636 118.854 120.400 0.150 0.000 2.224 236 D HA -0.119 4.519 4.640 -0.002 0.000 0.205 236 D C 1.394 177.779 176.300 0.141 0.000 0.965 236 D CA 0.870 54.938 54.000 0.113 0.000 0.852 236 D CB -0.355 40.507 40.800 0.103 0.000 0.947 236 D HN 0.372 nan 8.370 nan 0.000 0.494 237 W N 1.177 122.509 121.300 0.053 0.000 2.418 237 W HA 0.042 4.701 4.660 -0.002 0.000 0.292 237 W C 1.788 178.289 176.519 -0.030 0.000 1.213 237 W CA 0.808 58.172 57.345 0.032 0.000 1.283 237 W CB -0.171 29.384 29.460 0.158 0.000 1.119 237 W HN -0.141 nan 8.180 nan 0.000 0.542 238 I N 0.693 121.260 120.570 -0.005 0.000 2.202 238 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 238 I C 2.389 178.308 176.117 -0.330 0.000 1.091 238 I CA 1.700 62.841 61.300 -0.265 0.000 1.368 238 I CB -0.796 37.176 38.000 -0.048 0.000 1.058 238 I HN -0.119 nan 8.210 nan 0.000 0.410 239 K N 1.415 121.712 120.400 -0.171 0.000 2.009 239 K HA -0.248 4.070 4.320 -0.002 0.000 0.210 239 K C 2.026 178.494 176.600 -0.220 0.000 1.049 239 K CA 1.794 57.983 56.287 -0.163 0.000 0.929 239 K CB -0.138 32.319 32.500 -0.071 0.000 0.714 239 K HN 0.202 nan 8.250 nan 0.000 0.440 240 E N -0.244 119.829 120.200 -0.211 0.000 2.058 240 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 240 E C 1.634 178.044 176.600 -0.318 0.000 0.997 240 E CA 1.446 57.716 56.400 -0.216 0.000 0.801 240 E CB 0.016 29.611 29.700 -0.175 0.000 0.746 240 E HN 0.388 nan 8.360 nan 0.000 0.450 241 N N -0.990 117.396 118.700 -0.523 0.000 2.415 241 N HA -0.058 4.681 4.740 -0.002 0.000 0.176 241 N C 1.686 176.801 175.510 -0.659 0.000 1.042 241 N CA 1.462 54.161 53.050 -0.584 0.000 0.902 241 N CB 0.495 38.483 38.487 -0.833 0.000 0.986 241 N HN 0.263 nan 8.380 nan 0.000 0.447 242 T N -3.994 110.096 114.554 -0.773 0.000 3.026 242 T HA 0.296 4.645 4.350 -0.002 0.000 0.245 242 T C 1.415 175.817 174.700 -0.496 0.000 1.004 242 T CA 0.923 62.391 62.100 -1.053 0.000 1.069 242 T CB 0.741 68.652 68.868 -1.594 0.000 1.005 242 T HN 0.156 nan 8.240 nan 0.000 0.472 243 G N 1.019 109.620 108.800 -0.332 0.000 2.175 243 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.244 243 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.244 243 G C 0.116 174.946 174.900 -0.116 0.000 0.982 243 G CA 0.040 45.044 45.100 -0.160 0.000 0.641 243 G HN 0.733 nan 8.290 nan 0.000 0.527 244 V N 0.000 119.809 119.914 -0.175 0.000 2.409 244 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 244 V CA 0.000 62.250 62.300 -0.083 0.000 1.235 244 V CB 0.000 31.775 31.823 -0.081 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556