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 1z9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 L N -0.334 120.868 121.223 -0.034 0.000 2.983 2 L HA 0.298 4.637 4.340 -0.001 0.000 0.249 2 L C -1.064 175.743 176.870 -0.104 0.000 0.963 2 L CA -0.610 54.190 54.840 -0.067 0.000 1.011 2 L CB 1.613 43.628 42.059 -0.074 0.000 1.607 2 L HN 0.329 nan 8.230 nan 0.000 0.447 3 L N 1.179 122.313 121.223 -0.149 0.000 2.375 3 L HA 0.257 4.597 4.340 -0.001 0.000 0.271 3 L C 1.536 178.222 176.870 -0.307 0.000 1.107 3 L CA 0.047 54.720 54.840 -0.278 0.000 0.806 3 L CB 1.888 43.694 42.059 -0.421 0.000 1.146 3 L HN 0.942 nan 8.230 nan 0.000 0.447 4 S N 2.059 117.543 115.700 -0.361 0.000 2.414 4 S HA -0.293 4.177 4.470 -0.001 0.000 0.241 4 S C 1.005 175.542 174.600 -0.105 0.000 1.079 4 S CA 1.972 60.033 58.200 -0.231 0.000 1.087 4 S CB -0.687 62.384 63.200 -0.215 0.000 0.927 4 S HN 0.667 nan 8.310 nan 0.000 0.456 5 F N 0.700 120.664 119.950 0.024 0.000 2.647 5 F HA 0.633 5.159 4.527 -0.001 0.000 0.300 5 F C 1.460 177.340 175.800 0.134 0.000 1.106 5 F CA -1.352 56.683 58.000 0.059 0.000 1.313 5 F CB -0.527 38.529 39.000 0.092 0.000 1.007 5 F HN 0.149 nan 8.300 nan 0.000 0.536 6 E N 0.684 121.024 120.200 0.234 0.000 2.216 6 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 6 E C 2.264 178.937 176.600 0.122 0.000 0.988 6 E CA 0.172 56.698 56.400 0.209 0.000 0.834 6 E CB 0.072 29.778 29.700 0.011 0.000 0.772 6 E HN 0.271 nan 8.360 nan 0.000 0.479 7 R N 1.449 121.971 120.500 0.037 0.000 2.103 7 R HA -0.186 4.154 4.340 -0.001 0.000 0.234 7 R C 1.631 177.893 176.300 -0.064 0.000 1.132 7 R CA 2.047 58.123 56.100 -0.040 0.000 0.925 7 R CB -0.453 29.823 30.300 -0.041 0.000 0.842 7 R HN 0.109 nan 8.270 nan 0.000 0.430 8 K N -0.707 119.621 120.400 -0.120 0.000 2.965 8 K HA -0.133 4.187 4.320 -0.001 0.000 0.248 8 K C 0.117 176.361 176.600 -0.594 0.000 0.874 8 K CA 1.221 57.307 56.287 -0.336 0.000 1.063 8 K CB -0.138 32.103 32.500 -0.432 0.000 0.923 8 K HN 0.293 nan 8.250 nan 0.000 0.461 9 Y N -0.405 119.867 120.300 -0.046 0.000 2.689 9 Y HA 0.199 4.748 4.550 -0.001 0.000 0.265 9 Y C -0.009 175.857 175.900 -0.057 0.000 1.175 9 Y CA -0.731 57.346 58.100 -0.038 0.000 1.120 9 Y CB 0.388 38.836 38.460 -0.020 0.000 1.356 9 Y HN -0.070 nan 8.280 nan 0.000 0.505 10 R N 2.684 123.180 120.500 -0.006 0.000 2.723 10 R HA 0.179 4.519 4.340 -0.001 0.000 0.358 10 R C -0.602 175.685 176.300 -0.022 0.000 0.966 10 R CA 0.359 56.341 56.100 -0.197 0.000 1.022 10 R CB -0.706 29.310 30.300 -0.473 0.000 0.945 10 R HN 0.094 nan 8.270 nan 0.000 0.420 11 V N 1.031 121.012 119.914 0.112 0.000 2.876 11 V HA 0.596 4.716 4.120 -0.001 0.000 0.312 11 V C -2.450 173.753 176.094 0.181 0.000 1.085 11 V CA -2.749 59.621 62.300 0.117 0.000 0.945 11 V CB 2.150 34.025 31.823 0.086 0.000 1.017 11 V HN 0.354 nan 8.190 nan 0.000 0.428 12 P HA 0.530 nan 4.420 nan 0.000 0.275 12 P C 0.358 177.724 177.300 0.111 0.000 1.270 12 P CA 1.347 64.537 63.100 0.151 0.000 0.791 12 P CB 0.238 32.010 31.700 0.119 0.000 1.089 13 G N -1.323 107.533 108.800 0.093 0.000 2.892 13 G HA2 0.271 4.231 3.960 -0.001 0.000 0.686 13 G HA3 0.271 4.231 3.960 -0.001 0.000 0.686 13 G C 0.370 175.311 174.900 0.068 0.000 1.244 13 G CA -0.011 45.130 45.100 0.069 0.000 0.947 13 G HN 1.068 nan 8.290 nan 0.000 0.584 14 G N 0.056 108.892 108.800 0.059 0.000 2.834 14 G HA2 0.454 4.413 3.960 -0.001 0.000 0.217 14 G HA3 0.454 4.413 3.960 -0.001 0.000 0.217 14 G C 0.473 175.414 174.900 0.069 0.000 0.974 14 G CA 0.877 46.011 45.100 0.057 0.000 0.826 14 G HN 2.506 nan 8.290 nan 0.000 0.584 15 T N -0.667 113.928 114.554 0.068 0.000 2.922 15 T HA 0.702 5.052 4.350 -0.001 0.000 0.285 15 T C 1.404 176.141 174.700 0.063 0.000 1.005 15 T CA -0.558 61.589 62.100 0.079 0.000 1.061 15 T CB 2.010 70.914 68.868 0.060 0.000 1.007 15 T HN 0.104 nan 8.240 nan 0.000 0.502 16 L N 0.979 122.252 121.223 0.082 0.000 2.463 16 L HA 0.394 4.734 4.340 -0.001 0.000 0.219 16 L C -0.065 176.792 176.870 -0.023 0.000 1.088 16 L CA -0.062 54.819 54.840 0.068 0.000 0.849 16 L CB 0.399 42.561 42.059 0.171 0.000 1.012 16 L HN 0.442 nan 8.230 nan 0.000 0.468 17 V N -0.669 119.172 119.914 -0.121 0.000 2.752 17 V HA 0.680 4.800 4.120 -0.001 0.000 0.302 17 V C 0.394 176.330 176.094 -0.264 0.000 1.133 17 V CA -0.007 62.120 62.300 -0.288 0.000 0.919 17 V CB 1.346 32.804 31.823 -0.609 0.000 1.026 17 V HN 0.290 nan 8.190 nan 0.000 0.429 18 G N 3.222 111.930 108.800 -0.153 0.000 3.349 18 G HA2 0.362 4.322 3.960 -0.001 0.000 0.202 18 G HA3 0.362 4.322 3.960 -0.001 0.000 0.202 18 G C 1.035 175.917 174.900 -0.031 0.000 1.588 18 G CA 0.813 45.885 45.100 -0.046 0.000 1.198 18 G HN 2.480 nan 8.290 nan 0.000 0.588 19 G N 0.742 109.536 108.800 -0.009 0.000 2.456 19 G HA2 0.139 4.099 3.960 -0.001 0.000 0.204 19 G HA3 0.139 4.099 3.960 -0.001 0.000 0.204 19 G C 0.693 175.601 174.900 0.012 0.000 1.193 19 G CA 0.969 46.068 45.100 -0.000 0.000 1.220 19 G HN 1.843 nan 8.290 nan 0.000 0.565 20 N N 1.625 120.332 118.700 0.011 0.000 2.515 20 N HA 0.027 4.767 4.740 -0.001 0.000 0.185 20 N C 1.958 177.476 175.510 0.014 0.000 1.109 20 N CA 0.904 53.974 53.050 0.034 0.000 0.903 20 N CB -0.051 38.464 38.487 0.047 0.000 0.969 20 N HN 0.427 nan 8.380 nan 0.000 0.450 21 L N 0.783 121.970 121.223 -0.060 0.000 1.900 21 L HA -0.101 4.238 4.340 -0.001 0.000 0.230 21 L C 0.815 177.554 176.870 -0.219 0.000 1.089 21 L CA 1.470 56.192 54.840 -0.197 0.000 0.807 21 L CB -1.521 40.306 42.059 -0.386 0.000 0.895 21 L HN 0.047 nan 8.230 nan 0.000 0.430 22 F N 0.585 120.466 119.950 -0.115 0.000 2.651 22 F HA 0.112 4.638 4.527 -0.001 0.000 0.369 22 F C 0.063 175.498 175.800 -0.608 0.000 1.187 22 F CA -0.324 57.435 58.000 -0.401 0.000 1.335 22 F CB -0.804 38.077 39.000 -0.198 0.000 1.707 22 F HN 0.191 nan 8.300 nan 0.000 0.637 23 D N 1.872 121.939 120.400 -0.555 0.000 2.330 23 D HA 0.448 5.088 4.640 -0.001 0.000 0.249 23 D C -0.878 175.334 176.300 -0.146 0.000 1.306 23 D CA -0.263 53.570 54.000 -0.279 0.000 0.956 23 D CB 0.598 41.400 40.800 0.002 0.000 1.261 23 D HN 0.012 nan 8.370 nan 0.000 0.544 24 F N 0.158 120.188 119.950 0.133 0.000 2.944 24 F HA 0.494 5.020 4.527 -0.001 0.000 0.324 24 F C -1.226 174.654 175.800 0.134 0.000 1.151 24 F CA -1.769 56.408 58.000 0.296 0.000 0.883 24 F CB 0.384 39.525 39.000 0.237 0.000 1.341 24 F HN 0.054 nan 8.300 nan 0.000 0.456 25 W N -0.260 121.399 121.300 0.599 0.000 2.382 25 W HA 0.764 5.423 4.660 -0.001 0.000 0.482 25 W C -0.910 175.809 176.519 0.333 0.000 1.856 25 W CA -1.028 56.584 57.345 0.446 0.000 2.018 25 W CB 1.529 31.187 29.460 0.331 0.000 1.858 25 W HN 0.308 nan 8.180 nan 0.000 0.729 26 V N 1.373 121.602 119.914 0.526 0.000 2.818 26 V HA 0.284 4.404 4.120 -0.001 0.000 0.256 26 V C 0.532 176.828 176.094 0.336 0.000 0.925 26 V CA 0.174 62.660 62.300 0.311 0.000 0.908 26 V CB 0.479 32.422 31.823 0.201 0.000 1.052 26 V HN 0.971 nan 8.190 nan 0.000 0.498 27 G N 6.446 115.408 108.800 0.270 0.000 2.596 27 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.295 27 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.295 27 G C -0.973 174.096 174.900 0.281 0.000 1.240 27 G CA 0.507 45.740 45.100 0.223 0.000 0.985 27 G HN 0.549 nan 8.290 nan 0.000 0.555 28 P HA 0.257 nan 4.420 nan 0.000 0.245 28 P C 0.045 177.463 177.300 0.197 0.000 1.212 28 P CA 0.481 63.690 63.100 0.182 0.000 0.774 28 P CB -0.024 31.715 31.700 0.066 0.000 0.999 29 F N -0.067 120.046 119.950 0.272 0.000 2.422 29 F HA 0.369 4.896 4.527 -0.000 0.000 0.333 29 F C 0.820 176.782 175.800 0.270 0.000 1.095 29 F CA -0.892 57.249 58.000 0.234 0.000 1.038 29 F CB 0.934 40.008 39.000 0.123 0.000 1.156 29 F HN -0.170 nan 8.300 nan 0.000 0.483 30 Y N 2.265 122.655 120.300 0.149 0.000 2.458 30 Y HA 0.596 5.145 4.550 -0.000 0.000 0.322 30 Y C -0.142 175.656 175.900 -0.170 0.000 1.259 30 Y CA -0.791 57.115 58.100 -0.322 0.000 1.302 30 Y CB 0.937 39.092 38.460 -0.508 0.000 1.314 30 Y HN 0.387 nan 8.280 nan 0.000 0.509 31 V N 0.787 119.620 119.914 -1.802 0.000 3.949 31 V HA 0.648 4.767 4.120 -0.001 0.000 0.195 31 V C 0.681 175.986 176.094 -1.315 0.000 1.114 31 V CA 0.176 61.768 62.300 -1.179 0.000 1.384 31 V CB -0.510 30.870 31.823 -0.738 0.000 1.685 31 V HN 1.275 nan 8.190 nan 0.000 0.492 32 G N -0.218 107.819 108.800 -1.273 0.000 2.728 32 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.294 32 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.294 32 G C -0.042 174.668 174.900 -0.316 0.000 1.342 32 G CA 0.347 45.166 45.100 -0.469 0.000 0.866 32 G HN 0.635 nan 8.290 nan 0.000 0.534 33 F N -0.103 119.656 119.950 -0.318 0.000 2.163 33 F HA 0.310 4.836 4.527 -0.001 0.000 0.297 33 F C 2.166 177.554 175.800 -0.685 0.000 1.094 33 F CA 1.871 59.529 58.000 -0.570 0.000 1.290 33 F CB -0.145 38.452 39.000 -0.671 0.000 1.017 33 F HN 0.248 nan 8.300 nan 0.000 0.483 34 F N 0.341 120.098 119.950 -0.321 0.000 2.804 34 F HA 0.248 4.775 4.527 -0.001 0.000 0.303 34 F C 2.286 177.908 175.800 -0.296 0.000 1.154 34 F CA 0.534 58.327 58.000 -0.345 0.000 1.401 34 F CB -0.891 38.050 39.000 -0.097 0.000 1.106 34 F HN 0.057 nan 8.300 nan 0.000 0.568 35 G N -0.617 108.016 108.800 -0.279 0.000 2.551 35 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.216 35 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.216 35 G C 1.550 176.310 174.900 -0.234 0.000 1.137 35 G CA 0.595 45.547 45.100 -0.247 0.000 0.798 35 G HN 0.257 nan 8.290 nan 0.000 0.536 36 V N 0.723 120.396 119.914 -0.402 0.000 2.992 36 V HA 0.163 4.283 4.120 -0.001 0.000 0.250 36 V C 3.012 178.954 176.094 -0.253 0.000 1.090 36 V CA 1.340 63.439 62.300 -0.335 0.000 1.101 36 V CB 0.245 31.681 31.823 -0.645 0.000 0.743 36 V HN 0.395 nan 8.190 nan 0.000 0.468 37 A N 1.107 123.665 122.820 -0.438 0.000 1.872 37 A HA -0.173 4.147 4.320 -0.001 0.000 0.214 37 A C 2.317 179.845 177.584 -0.093 0.000 1.187 37 A CA 2.121 53.956 52.037 -0.335 0.000 0.614 37 A CB -1.028 17.750 19.000 -0.370 0.000 0.826 37 A HN 0.575 nan 8.150 nan 0.000 0.442 38 T N -3.795 110.771 114.554 0.021 0.000 3.219 38 T HA -0.001 4.349 4.350 -0.001 0.000 0.264 38 T C 0.997 175.801 174.700 0.173 0.000 1.178 38 T CA 1.274 63.452 62.100 0.131 0.000 1.057 38 T CB -0.298 68.729 68.868 0.264 0.000 0.919 38 T HN 0.320 nan 8.240 nan 0.000 0.545 39 F N 0.069 119.982 119.950 -0.061 0.000 2.362 39 F HA 0.337 4.864 4.527 -0.001 0.000 0.264 39 F C 1.528 177.317 175.800 -0.019 0.000 0.905 39 F CA -1.519 56.451 58.000 -0.050 0.000 1.142 39 F CB -0.723 38.247 39.000 -0.051 0.000 1.250 39 F HN 0.072 nan 8.300 nan 0.000 0.771 40 F N 0.912 120.808 119.950 -0.090 0.000 2.106 40 F HA -0.315 4.212 4.527 -0.001 0.000 0.299 40 F C 1.843 177.636 175.800 -0.011 0.000 1.082 40 F CA 1.895 59.810 58.000 -0.141 0.000 1.244 40 F CB -1.038 37.893 39.000 -0.115 0.000 0.997 40 F HN 0.055 nan 8.300 nan 0.000 0.486 41 F N 0.642 120.199 119.950 -0.655 0.000 2.025 41 F HA 0.060 4.587 4.527 -0.001 0.000 0.291 41 F C 2.788 178.260 175.800 -0.546 0.000 1.150 41 F CA 1.069 58.641 58.000 -0.714 0.000 1.166 41 F CB -1.671 37.091 39.000 -0.396 0.000 0.995 41 F HN 0.079 nan 8.300 nan 0.000 0.474 42 A N 0.284 122.993 122.820 -0.186 0.000 1.929 42 A HA -0.313 4.006 4.320 -0.001 0.000 0.221 42 A C 2.409 179.803 177.584 -0.317 0.000 1.211 42 A CA 3.054 54.931 52.037 -0.266 0.000 0.657 42 A CB -1.528 17.369 19.000 -0.173 0.000 0.827 42 A HN 0.416 nan 8.150 nan 0.000 0.462 43 A N -1.063 121.520 122.820 -0.394 0.000 1.873 43 A HA 0.024 4.344 4.320 -0.001 0.000 0.215 43 A C 2.032 179.417 177.584 -0.331 0.000 1.186 43 A CA 1.643 53.436 52.037 -0.408 0.000 0.616 43 A CB -0.631 17.973 19.000 -0.660 0.000 0.823 43 A HN 0.978 nan 8.150 nan 0.000 0.442 44 L N 0.397 121.390 121.223 -0.384 0.000 2.450 44 L HA -0.065 4.274 4.340 -0.001 0.000 0.225 44 L C 1.967 178.645 176.870 -0.321 0.000 1.145 44 L CA 1.663 56.301 54.840 -0.336 0.000 0.801 44 L CB -0.913 40.852 42.059 -0.489 0.000 0.924 44 L HN 0.292 nan 8.230 nan 0.000 0.447 45 G N -0.339 108.256 108.800 -0.342 0.000 2.473 45 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.212 45 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.212 45 G C 1.475 176.223 174.900 -0.253 0.000 1.211 45 G CA 0.630 45.531 45.100 -0.331 0.000 0.813 45 G HN 0.430 nan 8.290 nan 0.000 0.541 46 I N 1.104 121.544 120.570 -0.217 0.000 2.700 46 I HA -0.086 4.084 4.170 -0.001 0.000 0.261 46 I C 2.388 178.440 176.117 -0.108 0.000 1.219 46 I CA 0.504 61.712 61.300 -0.154 0.000 1.463 46 I CB -0.255 37.673 38.000 -0.121 0.000 1.092 46 I HN 0.167 nan 8.210 nan 0.000 0.452 47 I N 0.797 121.300 120.570 -0.110 0.000 2.394 47 I HA -0.242 3.928 4.170 -0.001 0.000 0.251 47 I C 2.029 178.159 176.117 0.021 0.000 1.136 47 I CA 1.416 62.699 61.300 -0.028 0.000 1.425 47 I CB -0.093 37.887 38.000 -0.033 0.000 1.079 47 I HN 0.255 nan 8.210 nan 0.000 0.425 48 L N -0.310 120.858 121.223 -0.091 0.000 2.607 48 L HA 0.094 4.433 4.340 -0.001 0.000 0.228 48 L C 1.879 178.668 176.870 -0.135 0.000 1.123 48 L CA -0.088 54.667 54.840 -0.142 0.000 0.890 48 L CB 0.088 41.976 42.059 -0.285 0.000 1.103 48 L HN 0.176 nan 8.230 nan 0.000 0.468 49 I N 0.522 121.014 120.570 -0.130 0.000 3.419 49 I HA 0.009 4.179 4.170 -0.001 0.000 0.286 49 I C 2.306 178.322 176.117 -0.168 0.000 1.268 49 I CA 0.794 62.006 61.300 -0.148 0.000 1.414 49 I CB -0.468 37.440 38.000 -0.154 0.000 1.074 49 I HN 0.150 nan 8.210 nan 0.000 0.457 50 A N -0.268 122.479 122.820 -0.122 0.000 1.909 50 A HA -0.088 4.232 4.320 -0.001 0.000 0.209 50 A C 2.085 179.617 177.584 -0.087 0.000 1.247 50 A CA 0.005 51.917 52.037 -0.207 0.000 0.660 50 A CB -0.897 18.064 19.000 -0.065 0.000 0.910 50 A HN 0.438 nan 8.150 nan 0.000 0.465 51 W N 1.500 122.709 121.300 -0.152 0.000 2.321 51 W HA -0.155 4.505 4.660 0.000 0.000 0.306 51 W C 2.147 178.604 176.519 -0.104 0.000 1.217 51 W CA 2.024 59.310 57.345 -0.097 0.000 1.257 51 W CB -0.748 28.668 29.460 -0.073 0.000 1.145 51 W HN 0.345 nan 8.180 nan 0.000 0.509 52 S N -0.237 115.542 115.700 0.132 0.000 2.558 52 S HA 0.201 4.671 4.470 -0.001 0.000 0.217 52 S C 1.798 176.382 174.600 -0.027 0.000 0.975 52 S CA 0.778 58.997 58.200 0.033 0.000 0.912 52 S CB -0.373 62.781 63.200 -0.076 0.000 0.776 52 S HN 0.194 nan 8.310 nan 0.000 0.526 53 A N 0.805 123.547 122.820 -0.131 0.000 1.975 53 A HA 0.158 4.478 4.320 -0.001 0.000 0.215 53 A C 2.126 179.529 177.584 -0.301 0.000 1.170 53 A CA 1.165 53.035 52.037 -0.278 0.000 0.656 53 A CB -0.605 18.090 19.000 -0.508 0.000 0.821 53 A HN 0.572 nan 8.150 nan 0.000 0.449 54 V N -1.399 118.386 119.914 -0.214 0.000 2.346 54 V HA -0.067 4.052 4.120 -0.001 0.000 0.244 54 V C 2.114 178.250 176.094 0.071 0.000 1.037 54 V CA 1.272 63.559 62.300 -0.021 0.000 1.029 54 V CB -1.288 30.609 31.823 0.123 0.000 0.663 54 V HN 0.389 nan 8.190 nan 0.000 0.454 55 L N 0.102 121.381 121.223 0.093 0.000 2.721 55 L HA -0.052 4.288 4.340 -0.001 0.000 0.241 55 L C 2.505 179.426 176.870 0.085 0.000 1.168 55 L CA 1.104 56.008 54.840 0.107 0.000 0.866 55 L CB -0.566 41.587 42.059 0.156 0.000 0.996 55 L HN 0.471 nan 8.230 nan 0.000 0.451 56 Q N -0.841 118.995 119.800 0.060 0.000 2.373 56 Q HA 0.101 4.441 4.340 -0.001 0.000 0.210 56 Q C 1.540 177.584 176.000 0.073 0.000 0.913 56 Q CA 0.751 56.589 55.803 0.059 0.000 0.911 56 Q CB 0.636 29.388 28.738 0.024 0.000 1.040 56 Q HN 0.485 nan 8.270 nan 0.000 0.521 57 G N 0.202 109.054 108.800 0.086 0.000 3.178 57 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.200 57 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.200 57 G C 0.341 175.356 174.900 0.192 0.000 1.831 57 G CA 0.112 45.286 45.100 0.123 0.000 1.470 57 G HN 0.377 nan 8.290 nan 0.000 0.591 58 T N -1.267 113.388 114.554 0.168 0.000 2.810 58 T HA 0.527 4.877 4.350 -0.001 0.000 0.277 58 T C 0.189 175.062 174.700 0.287 0.000 0.973 58 T CA 0.812 63.058 62.100 0.244 0.000 0.949 58 T CB 1.049 70.012 68.868 0.158 0.000 1.075 58 T HN 0.487 nan 8.240 nan 0.000 0.537 59 W N 0.468 121.794 121.300 0.043 0.000 2.534 59 W HA 0.436 5.096 4.660 -0.000 0.000 0.339 59 W C 0.593 177.139 176.519 0.046 0.000 0.961 59 W CA -0.747 56.623 57.345 0.042 0.000 1.545 59 W CB 0.090 29.570 29.460 0.033 0.000 1.104 59 W HN 0.495 nan 8.180 nan 0.000 0.538 60 N N 2.421 121.259 118.700 0.230 0.000 2.431 60 N HA 0.030 4.770 4.740 -0.001 0.000 0.265 60 N C -1.783 173.808 175.510 0.134 0.000 1.184 60 N CA -0.643 52.506 53.050 0.165 0.000 0.943 60 N CB 1.616 40.185 38.487 0.136 0.000 1.080 60 N HN -0.151 nan 8.380 nan 0.000 0.477 61 P HA -0.080 nan 4.420 nan 0.000 0.228 61 P C 0.827 178.231 177.300 0.173 0.000 1.151 61 P CA 0.853 64.019 63.100 0.109 0.000 0.770 61 P CB 0.243 31.994 31.700 0.085 0.000 0.786 62 Q N -1.144 118.790 119.800 0.223 0.000 2.515 62 Q HA -0.002 4.338 4.340 -0.001 0.000 0.212 62 Q C 1.142 177.334 176.000 0.320 0.000 0.970 62 Q CA 0.722 56.755 55.803 0.382 0.000 0.941 62 Q CB -0.089 28.811 28.738 0.269 0.000 0.998 62 Q HN 0.314 nan 8.270 nan 0.000 0.518 63 L N -1.405 119.939 121.223 0.202 0.000 2.753 63 L HA 0.168 4.508 4.340 -0.001 0.000 0.238 63 L C 0.349 177.282 176.870 0.104 0.000 1.028 63 L CA -0.440 54.490 54.840 0.150 0.000 0.966 63 L CB 0.381 42.504 42.059 0.107 0.000 1.681 63 L HN 0.046 nan 8.230 nan 0.000 0.511 64 I N 1.568 122.179 120.570 0.068 0.000 3.017 64 I HA -0.120 4.049 4.170 -0.001 0.000 0.310 64 I C 0.628 176.739 176.117 -0.009 0.000 1.220 64 I CA 1.342 62.645 61.300 0.006 0.000 1.450 64 I CB 0.391 38.368 38.000 -0.038 0.000 1.317 64 I HN 0.207 nan 8.210 nan 0.000 0.570 65 S N 5.183 120.846 115.700 -0.061 0.000 2.284 65 S HA 0.185 4.655 4.470 -0.001 0.000 0.220 65 S C -0.832 173.644 174.600 -0.206 0.000 0.692 65 S CA -0.705 57.417 58.200 -0.130 0.000 0.895 65 S CB -0.199 62.873 63.200 -0.213 0.000 1.346 65 S HN 0.263 nan 8.310 nan 0.000 0.391 66 V N 5.052 124.938 119.914 -0.046 0.000 2.901 66 V HA 0.217 4.337 4.120 -0.001 0.000 0.307 66 V C 0.094 176.213 176.094 0.042 0.000 1.084 66 V CA 0.515 62.840 62.300 0.041 0.000 1.184 66 V CB -0.130 31.762 31.823 0.115 0.000 0.941 66 V HN 0.760 nan 8.190 nan 0.000 0.493 67 Y N 4.574 124.937 120.300 0.105 0.000 2.534 67 Y HA 0.499 5.048 4.550 -0.001 0.000 0.329 67 Y C -1.862 173.849 175.900 -0.314 0.000 1.154 67 Y CA -2.336 55.744 58.100 -0.034 0.000 1.192 67 Y CB 1.696 40.127 38.460 -0.048 0.000 1.275 67 Y HN 0.419 nan 8.280 nan 0.000 0.491 68 P HA 0.165 nan 4.420 nan 0.000 0.276 68 P C -2.750 174.174 177.300 -0.626 0.000 1.244 68 P CA -1.968 60.247 63.100 -1.475 0.000 0.801 68 P CB 0.635 31.291 31.700 -1.739 0.000 1.006 69 P HA -0.024 nan 4.420 nan 0.000 0.253 69 P C 0.220 177.466 177.300 -0.090 0.000 1.170 69 P CA 0.802 63.711 63.100 -0.319 0.000 0.806 69 P CB -0.477 30.960 31.700 -0.439 0.000 0.775 70 A N 4.340 127.184 122.820 0.039 0.000 2.632 70 A HA -0.128 4.192 4.320 -0.001 0.000 0.229 70 A C 1.671 179.250 177.584 -0.009 0.000 1.047 70 A CA 0.151 52.184 52.037 -0.007 0.000 0.754 70 A CB -0.462 18.534 19.000 -0.006 0.000 0.969 70 A HN 0.655 nan 8.150 nan 0.000 0.509 71 L N 0.508 121.665 121.223 -0.110 0.000 2.483 71 L HA -0.298 4.042 4.340 -0.001 0.000 0.224 71 L C 1.941 178.742 176.870 -0.114 0.000 1.135 71 L CA 1.871 56.610 54.840 -0.167 0.000 0.790 71 L CB -1.261 40.661 42.059 -0.227 0.000 0.911 71 L HN 0.939 nan 8.230 nan 0.000 0.445 72 E N -0.859 119.280 120.200 -0.102 0.000 3.381 72 E HA -0.104 4.245 4.350 -0.001 0.000 0.509 72 E C 1.181 177.758 176.600 -0.039 0.000 0.319 72 E CA 0.025 56.337 56.400 -0.147 0.000 3.013 72 E CB -0.461 29.047 29.700 -0.319 0.000 2.197 72 E HN 0.009 nan 8.360 nan 0.000 0.410 73 Y N 0.786 121.069 120.300 -0.029 0.000 2.611 73 Y HA -0.430 4.120 4.550 -0.001 0.000 0.494 73 Y C 1.669 177.595 175.900 0.044 0.000 0.825 73 Y CA 2.315 60.414 58.100 -0.002 0.000 3.457 73 Y CB -1.754 36.693 38.460 -0.023 0.000 0.749 73 Y HN 0.839 nan 8.280 nan 0.000 0.565 74 G N -2.211 106.747 108.800 0.263 0.000 2.637 74 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.211 74 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.211 74 G C 0.059 175.155 174.900 0.328 0.000 1.213 74 G CA -0.089 45.139 45.100 0.213 0.000 1.207 74 G HN 0.462 nan 8.290 nan 0.000 0.559 75 L N 2.185 123.579 121.223 0.285 0.000 2.966 75 L HA 0.454 4.793 4.340 -0.001 0.000 0.262 75 L C 1.839 178.971 176.870 0.435 0.000 1.165 75 L CA 0.434 55.491 54.840 0.361 0.000 0.978 75 L CB 0.422 42.537 42.059 0.094 0.000 1.337 75 L HN 0.733 nan 8.230 nan 0.000 0.563 76 G N -0.253 108.726 108.800 0.298 0.000 2.570 76 G HA2 0.369 4.329 3.960 -0.001 0.000 0.276 76 G HA3 0.369 4.329 3.960 -0.001 0.000 0.276 76 G C 0.687 175.664 174.900 0.128 0.000 1.346 76 G CA 0.241 45.457 45.100 0.194 0.000 1.034 76 G HN 0.176 nan 8.290 nan 0.000 0.512 77 G N -0.996 107.828 108.800 0.040 0.000 2.466 77 G HA2 0.559 4.519 3.960 -0.001 0.000 0.204 77 G HA3 0.559 4.519 3.960 -0.001 0.000 0.204 77 G C 0.112 174.897 174.900 -0.191 0.000 1.600 77 G CA 1.060 46.120 45.100 -0.067 0.000 1.038 77 G HN 1.924 nan 8.290 nan 0.000 0.515 78 A N -1.894 120.796 122.820 -0.218 0.000 2.599 78 A HA 0.556 4.875 4.320 -0.001 0.000 0.306 78 A C -3.114 174.315 177.584 -0.259 0.000 1.014 78 A CA -0.787 51.034 52.037 -0.361 0.000 0.784 78 A CB 0.181 18.819 19.000 -0.603 0.000 1.229 78 A HN 0.454 nan 8.150 nan 0.000 0.398 79 P HA 0.354 nan 4.420 nan 0.000 0.271 79 P C 0.583 177.799 177.300 -0.140 0.000 1.216 79 P CA -0.335 62.702 63.100 -0.105 0.000 0.776 79 P CB 0.453 32.143 31.700 -0.017 0.000 0.881 80 L N 0.971 122.133 121.223 -0.102 0.000 2.885 80 L HA -0.078 4.261 4.340 -0.001 0.000 0.258 80 L C 1.453 178.277 176.870 -0.077 0.000 1.146 80 L CA 0.319 55.084 54.840 -0.126 0.000 0.922 80 L CB -1.128 40.861 42.059 -0.116 0.000 1.138 80 L HN 0.476 nan 8.230 nan 0.000 0.431 81 A N 0.479 123.267 122.820 -0.053 0.000 2.179 81 A HA 0.142 4.461 4.320 -0.001 0.000 0.224 81 A C 0.793 178.366 177.584 -0.018 0.000 1.759 81 A CA 0.242 52.277 52.037 -0.003 0.000 0.688 81 A CB 0.190 19.210 19.000 0.033 0.000 1.342 81 A HN 0.264 nan 8.150 nan 0.000 0.543 82 K N -0.655 119.729 120.400 -0.028 0.000 2.240 82 K HA 0.491 4.810 4.320 -0.001 0.000 0.271 82 K C 0.621 177.115 176.600 -0.177 0.000 1.018 82 K CA 0.146 56.416 56.287 -0.029 0.000 0.874 82 K CB 1.337 33.873 32.500 0.061 0.000 1.098 82 K HN 0.803 nan 8.250 nan 0.000 0.458 83 G N 2.784 111.500 108.800 -0.141 0.000 3.444 83 G HA2 -0.421 3.538 3.960 -0.001 0.000 0.222 83 G HA3 -0.421 3.538 3.960 -0.001 0.000 0.222 83 G C 1.262 176.034 174.900 -0.213 0.000 1.358 83 G CA 0.311 45.278 45.100 -0.223 0.000 0.880 83 G HN 0.772 nan 8.290 nan 0.000 0.555 84 G N 0.732 109.343 108.800 -0.314 0.000 2.745 84 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.225 84 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.225 84 G C 1.802 176.557 174.900 -0.242 0.000 1.108 84 G CA 1.876 46.803 45.100 -0.289 0.000 0.749 84 G HN 0.831 nan 8.290 nan 0.000 0.625 85 L N -2.210 118.896 121.223 -0.194 0.000 2.116 85 L HA 0.138 4.477 4.340 -0.001 0.000 0.200 85 L C 2.503 179.310 176.870 -0.105 0.000 1.084 85 L CA 0.840 55.553 54.840 -0.212 0.000 0.766 85 L CB -0.606 41.319 42.059 -0.224 0.000 0.930 85 L HN 0.406 nan 8.230 nan 0.000 0.453 86 W N 1.304 122.488 121.300 -0.193 0.000 2.258 86 W HA -0.352 4.307 4.660 -0.001 0.000 0.302 86 W C 2.374 178.823 176.519 -0.117 0.000 1.241 86 W CA 2.184 59.462 57.345 -0.111 0.000 1.246 86 W CB -0.007 29.331 29.460 -0.204 0.000 1.134 86 W HN 0.218 nan 8.180 nan 0.000 0.531 87 Q N -0.337 119.483 119.800 0.032 0.000 1.937 87 Q HA -0.136 4.203 4.340 -0.001 0.000 0.198 87 Q C 2.247 178.093 176.000 -0.257 0.000 0.977 87 Q CA 1.666 57.366 55.803 -0.171 0.000 0.836 87 Q CB -0.892 27.623 28.738 -0.373 0.000 0.899 87 Q HN 0.290 nan 8.270 nan 0.000 0.437 88 I N 1.033 121.450 120.570 -0.255 0.000 2.285 88 I HA -0.354 3.815 4.170 -0.001 0.000 0.253 88 I C 2.419 178.348 176.117 -0.314 0.000 1.104 88 I CA 1.317 62.458 61.300 -0.264 0.000 1.372 88 I CB -0.341 37.497 38.000 -0.270 0.000 1.057 88 I HN 0.314 nan 8.210 nan 0.000 0.431 89 I N 0.003 120.377 120.570 -0.328 0.000 2.277 89 I HA -0.235 3.934 4.170 -0.001 0.000 0.243 89 I C 2.445 178.306 176.117 -0.426 0.000 1.094 89 I CA 1.343 62.411 61.300 -0.386 0.000 1.393 89 I CB -0.081 37.697 38.000 -0.371 0.000 1.078 89 I HN 0.141 nan 8.210 nan 0.000 0.417 90 T N 2.170 116.474 114.554 -0.416 0.000 2.721 90 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 90 T C 1.843 176.398 174.700 -0.242 0.000 1.038 90 T CA 1.628 63.504 62.100 -0.373 0.000 1.145 90 T CB -0.204 68.377 68.868 -0.478 0.000 0.858 90 T HN 0.245 nan 8.240 nan 0.000 0.459 91 I N 0.700 121.116 120.570 -0.256 0.000 2.286 91 I HA -0.073 4.097 4.170 -0.001 0.000 0.245 91 I C 2.589 178.471 176.117 -0.392 0.000 1.104 91 I CA 0.721 61.883 61.300 -0.231 0.000 1.397 91 I CB -1.582 36.293 38.000 -0.208 0.000 1.072 91 I HN 0.347 nan 8.210 nan 0.000 0.417 92 C N 0.922 119.892 119.300 -0.551 0.000 2.467 92 C HA 0.166 4.626 4.460 -0.001 0.000 0.279 92 C C 3.117 177.735 174.990 -0.619 0.000 1.347 92 C CA 0.488 59.002 59.018 -0.839 0.000 1.748 92 C CB -1.026 26.234 27.740 -0.800 0.000 1.977 92 C HN 0.551 nan 8.230 nan 0.000 0.501 93 A N 0.620 123.133 122.820 -0.513 0.000 1.969 93 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 93 A C 2.173 179.388 177.584 -0.614 0.000 1.169 93 A CA 2.332 54.035 52.037 -0.556 0.000 0.635 93 A CB -0.805 17.884 19.000 -0.519 0.000 0.810 93 A HN 0.547 nan 8.150 nan 0.000 0.445 94 T N -0.410 113.985 114.554 -0.265 0.000 2.770 94 T HA 0.038 4.388 4.350 -0.001 0.000 0.258 94 T C 2.013 176.716 174.700 0.005 0.000 1.039 94 T CA 1.125 63.252 62.100 0.045 0.000 1.143 94 T CB -0.658 68.307 68.868 0.162 0.000 0.866 94 T HN 0.549 nan 8.240 nan 0.000 0.428 95 G N 0.992 109.780 108.800 -0.019 0.000 2.516 95 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.221 95 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.221 95 G C 1.452 176.598 174.900 0.410 0.000 1.107 95 G CA 0.936 46.243 45.100 0.345 0.000 0.747 95 G HN 0.593 nan 8.290 nan 0.000 0.567 96 A N -0.615 122.211 122.820 0.010 0.000 2.195 96 A HA 0.501 4.821 4.320 -0.001 0.000 0.210 96 A C 1.717 179.286 177.584 -0.025 0.000 1.165 96 A CA 0.241 52.237 52.037 -0.068 0.000 0.806 96 A CB -0.061 18.762 19.000 -0.295 0.000 0.847 96 A HN 0.223 nan 8.150 nan 0.000 0.482 97 F N -0.927 119.150 119.950 0.213 0.000 2.387 97 F HA 0.033 4.560 4.527 -0.001 0.000 0.294 97 F C 2.259 178.303 175.800 0.407 0.000 1.093 97 F CA 0.412 58.642 58.000 0.383 0.000 1.420 97 F CB -0.737 38.398 39.000 0.225 0.000 1.086 97 F HN 0.005 nan 8.300 nan 0.000 0.531 98 V N -0.309 119.846 119.914 0.401 0.000 2.233 98 V HA -0.314 3.806 4.120 -0.001 0.000 0.247 98 V C 2.372 178.529 176.094 0.104 0.000 1.050 98 V CA 2.423 64.864 62.300 0.235 0.000 1.010 98 V CB -1.082 30.852 31.823 0.185 0.000 0.637 98 V HN 0.294 nan 8.190 nan 0.000 0.444 99 S N -1.412 114.358 115.700 0.116 0.000 2.356 99 S HA -0.255 4.215 4.470 -0.001 0.000 0.223 99 S C 1.633 176.293 174.600 0.100 0.000 1.032 99 S CA 1.652 59.886 58.200 0.058 0.000 1.005 99 S CB -0.597 62.717 63.200 0.190 0.000 0.867 99 S HN 0.753 nan 8.310 nan 0.000 0.449 100 W N 2.238 123.549 121.300 0.018 0.000 2.308 100 W HA -0.322 4.338 4.660 -0.001 0.000 0.301 100 W C 2.248 178.662 176.519 -0.176 0.000 1.220 100 W CA 1.427 58.745 57.345 -0.044 0.000 1.240 100 W CB -0.243 29.229 29.460 0.020 0.000 1.142 100 W HN 0.380 nan 8.180 nan 0.000 0.521 101 A N 0.222 122.957 122.820 -0.143 0.000 1.861 101 A HA -0.074 4.246 4.320 -0.001 0.000 0.212 101 A C 2.016 179.434 177.584 -0.276 0.000 1.199 101 A CA 1.052 52.927 52.037 -0.270 0.000 0.613 101 A CB -1.209 17.858 19.000 0.112 0.000 0.846 101 A HN 0.254 nan 8.150 nan 0.000 0.446 102 L N -0.468 120.541 121.223 -0.358 0.000 2.189 102 L HA -0.210 4.130 4.340 -0.001 0.000 0.214 102 L C 2.720 179.382 176.870 -0.346 0.000 1.097 102 L CA 1.739 56.194 54.840 -0.642 0.000 0.764 102 L CB -0.394 40.615 42.059 -1.750 0.000 0.900 102 L HN 0.503 nan 8.230 nan 0.000 0.436 103 R N 0.435 120.821 120.500 -0.190 0.000 2.127 103 R HA -0.094 4.246 4.340 -0.001 0.000 0.217 103 R C 1.836 178.061 176.300 -0.125 0.000 1.074 103 R CA 0.813 56.914 56.100 0.003 0.000 0.991 103 R CB 0.054 30.329 30.300 -0.042 0.000 0.895 103 R HN 0.370 nan 8.270 nan 0.000 0.450 104 E N 0.085 120.099 120.200 -0.309 0.000 2.478 104 E HA -0.083 4.267 4.350 -0.001 0.000 0.198 104 E C 1.506 178.036 176.600 -0.117 0.000 1.046 104 E CA 0.578 56.798 56.400 -0.301 0.000 0.870 104 E CB 0.436 29.870 29.700 -0.444 0.000 0.818 104 E HN 0.215 nan 8.360 nan 0.000 0.527 105 V N 0.810 120.685 119.914 -0.066 0.000 2.492 105 V HA -0.133 3.987 4.120 -0.001 0.000 0.241 105 V C 1.825 177.957 176.094 0.064 0.000 1.041 105 V CA 1.110 63.417 62.300 0.011 0.000 1.057 105 V CB -0.182 31.619 31.823 -0.036 0.000 0.711 105 V HN 0.138 nan 8.190 nan 0.000 0.468 106 E N 0.277 120.528 120.200 0.084 0.000 2.267 106 E HA -0.160 4.189 4.350 -0.001 0.000 0.197 106 E C 1.888 178.495 176.600 0.012 0.000 0.998 106 E CA 1.151 57.609 56.400 0.096 0.000 0.830 106 E CB -0.122 29.687 29.700 0.182 0.000 0.751 106 E HN 0.563 nan 8.360 nan 0.000 0.491 107 I N -0.238 120.327 120.570 -0.009 0.000 3.428 107 I HA -0.120 4.049 4.170 -0.001 0.000 0.286 107 I C 1.360 177.458 176.117 -0.032 0.000 1.287 107 I CA 0.124 61.380 61.300 -0.074 0.000 1.396 107 I CB 0.259 38.213 38.000 -0.076 0.000 1.062 107 I HN 0.203 nan 8.210 nan 0.000 0.471 108 C N -0.215 119.109 119.300 0.041 0.000 3.228 108 C HA 0.185 4.644 4.460 -0.001 0.000 0.290 108 C C 2.596 177.656 174.990 0.117 0.000 1.301 108 C CA -0.264 58.801 59.018 0.079 0.000 1.703 108 C CB -0.511 27.369 27.740 0.234 0.000 2.141 108 C HN 0.394 nan 8.230 nan 0.000 0.656 109 R N 1.181 121.753 120.500 0.120 0.000 2.057 109 R HA -0.027 4.313 4.340 -0.001 0.000 0.224 109 R C 2.113 178.445 176.300 0.054 0.000 1.136 109 R CA 0.958 57.128 56.100 0.118 0.000 0.968 109 R CB -0.169 30.190 30.300 0.099 0.000 0.863 109 R HN 0.393 nan 8.270 nan 0.000 0.433 110 K N 0.811 121.221 120.400 0.017 0.000 2.057 110 K HA -0.048 4.272 4.320 -0.001 0.000 0.207 110 K C 1.917 178.529 176.600 0.020 0.000 1.049 110 K CA 1.121 57.419 56.287 0.018 0.000 0.931 110 K CB 0.090 32.581 32.500 -0.015 0.000 0.714 110 K HN 0.099 nan 8.250 nan 0.000 0.440 111 L N -0.986 120.225 121.223 -0.020 0.000 2.446 111 L HA 0.130 4.470 4.340 -0.001 0.000 0.219 111 L C 1.442 178.275 176.870 -0.060 0.000 1.116 111 L CA 0.504 55.313 54.840 -0.052 0.000 0.844 111 L CB -0.186 41.805 42.059 -0.113 0.000 0.970 111 L HN 0.473 nan 8.230 nan 0.000 0.457 112 G N 1.731 110.497 108.800 -0.057 0.000 2.219 112 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.271 112 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.271 112 G C 0.781 175.551 174.900 -0.216 0.000 0.991 112 G CA 1.069 46.107 45.100 -0.103 0.000 0.685 112 G HN 0.536 nan 8.290 nan 0.000 0.531 113 I N -0.909 119.539 120.570 -0.204 0.000 2.616 113 I HA 0.472 4.642 4.170 -0.001 0.000 0.173 113 I C 1.505 177.412 176.117 -0.350 0.000 1.406 113 I CA -0.163 61.006 61.300 -0.218 0.000 0.646 113 I CB -0.634 37.265 38.000 -0.169 0.000 1.839 113 I HN 0.192 nan 8.210 nan 0.000 1.097 114 G N -1.024 107.637 108.800 -0.233 0.000 2.599 114 G HA2 0.264 4.224 3.960 -0.001 0.000 0.264 114 G HA3 0.264 4.224 3.960 -0.001 0.000 0.264 114 G C -0.625 174.169 174.900 -0.178 0.000 1.200 114 G CA -0.428 44.584 45.100 -0.147 0.000 0.896 114 G HN 0.651 nan 8.290 nan 0.000 0.536 115 Y N -0.792 119.559 120.300 0.086 0.000 2.524 115 Y HA 0.158 4.708 4.550 -0.001 0.000 0.266 115 Y C 1.987 177.887 175.900 -0.001 0.000 1.180 115 Y CA -0.390 57.710 58.100 0.001 0.000 1.244 115 Y CB -0.229 38.186 38.460 -0.075 0.000 1.125 115 Y HN 0.622 nan 8.280 nan 0.000 0.524 116 H N -0.785 118.302 119.070 0.029 0.000 2.545 116 H HA -0.166 4.389 4.556 -0.001 0.000 0.294 116 H C 1.593 176.972 175.328 0.086 0.000 1.077 116 H CA 1.607 57.666 56.048 0.020 0.000 1.197 116 H CB -0.186 29.561 29.762 -0.024 0.000 1.347 116 H HN 0.438 nan 8.280 nan 0.000 0.594 117 I N -0.166 120.528 120.570 0.206 0.000 3.132 117 I HA 0.009 4.179 4.170 -0.001 0.000 0.255 117 I C -0.787 175.449 176.117 0.198 0.000 1.118 117 I CA -0.226 61.176 61.300 0.169 0.000 1.463 117 I CB -0.459 37.596 38.000 0.091 0.000 1.356 117 I HN 0.017 nan 8.210 nan 0.000 0.463 118 P HA -0.150 nan 4.420 nan 0.000 0.249 118 P C 0.657 178.135 177.300 0.296 0.000 1.227 118 P CA 1.444 64.641 63.100 0.162 0.000 0.753 118 P CB -0.142 31.608 31.700 0.083 0.000 0.966 119 F N 0.607 120.626 119.950 0.116 0.000 2.532 119 F HA 0.389 4.916 4.527 -0.001 0.000 0.276 119 F C 2.506 178.368 175.800 0.103 0.000 0.911 119 F CA 0.704 58.757 58.000 0.088 0.000 1.196 119 F CB -0.711 38.288 39.000 -0.001 0.000 1.087 119 F HN -0.139 nan 8.300 nan 0.000 0.775 120 A N 0.231 123.204 122.820 0.255 0.000 1.997 120 A HA -0.273 4.047 4.320 -0.001 0.000 0.221 120 A C 2.044 179.743 177.584 0.192 0.000 1.172 120 A CA 1.998 54.095 52.037 0.101 0.000 0.645 120 A CB -1.545 17.523 19.000 0.115 0.000 0.813 120 A HN 0.531 nan 8.150 nan 0.000 0.454 121 F N 0.890 120.900 119.950 0.099 0.000 2.084 121 F HA 0.037 4.564 4.527 -0.001 0.000 0.296 121 F C 2.392 178.260 175.800 0.113 0.000 1.111 121 F CA 1.033 59.103 58.000 0.116 0.000 1.224 121 F CB -0.656 38.424 39.000 0.133 0.000 0.991 121 F HN 0.215 nan 8.300 nan 0.000 0.471 122 A N -0.895 121.992 122.820 0.111 0.000 2.285 122 A HA -0.175 4.144 4.320 -0.001 0.000 0.214 122 A C 1.700 179.303 177.584 0.031 0.000 1.188 122 A CA 1.250 53.273 52.037 -0.023 0.000 0.707 122 A CB -1.425 17.556 19.000 -0.031 0.000 0.771 122 A HN 0.475 nan 8.150 nan 0.000 0.488 123 F N -1.210 118.639 119.950 -0.167 0.000 2.437 123 F HA 0.265 4.792 4.527 -0.001 0.000 0.288 123 F C 2.474 178.222 175.800 -0.086 0.000 1.085 123 F CA 0.267 58.210 58.000 -0.095 0.000 1.430 123 F CB -0.367 38.602 39.000 -0.053 0.000 1.120 123 F HN 0.226 nan 8.300 nan 0.000 0.556 124 A N 0.000 122.824 122.820 0.007 0.000 1.930 124 A HA -0.036 4.284 4.320 -0.001 0.000 0.215 124 A C 2.204 179.638 177.584 -0.251 0.000 1.176 124 A CA 0.827 52.805 52.037 -0.099 0.000 0.632 124 A CB -0.748 18.168 19.000 -0.140 0.000 0.819 124 A HN 0.197 nan 8.150 nan 0.000 0.445 125 I N -0.405 119.901 120.570 -0.441 0.000 2.145 125 I HA -0.258 3.912 4.170 -0.001 0.000 0.244 125 I C 2.352 178.396 176.117 -0.122 0.000 1.075 125 I CA 1.620 62.663 61.300 -0.427 0.000 1.332 125 I CB -0.912 36.861 38.000 -0.377 0.000 1.033 125 I HN 0.238 nan 8.210 nan 0.000 0.410 126 L N 0.601 121.780 121.223 -0.073 0.000 2.109 126 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 126 L C 2.656 179.548 176.870 0.037 0.000 1.086 126 L CA 1.690 56.538 54.840 0.013 0.000 0.760 126 L CB -1.100 40.941 42.059 -0.029 0.000 0.910 126 L HN 0.187 nan 8.230 nan 0.000 0.437 127 A N -1.387 121.438 122.820 0.007 0.000 2.009 127 A HA -0.327 3.992 4.320 -0.001 0.000 0.222 127 A C 2.208 179.849 177.584 0.095 0.000 1.175 127 A CA 2.304 54.370 52.037 0.048 0.000 0.651 127 A CB -0.874 18.160 19.000 0.058 0.000 0.815 127 A HN 0.515 nan 8.150 nan 0.000 0.459 128 Y N -0.555 119.713 120.300 -0.053 0.000 2.226 128 Y HA 0.083 4.633 4.550 -0.001 0.000 0.275 128 Y C 1.990 177.898 175.900 0.013 0.000 1.087 128 Y CA 1.200 59.290 58.100 -0.016 0.000 1.086 128 Y CB -0.739 37.644 38.460 -0.128 0.000 1.026 128 Y HN 0.156 nan 8.280 nan 0.000 0.484 129 L N -0.051 121.193 121.223 0.035 0.000 2.113 129 L HA -0.505 3.835 4.340 -0.001 0.000 0.237 129 L C 2.308 179.056 176.870 -0.204 0.000 1.113 129 L CA 2.449 57.202 54.840 -0.145 0.000 0.837 129 L CB -1.355 40.664 42.059 -0.067 0.000 0.929 129 L HN 0.386 nan 8.230 nan 0.000 0.449 130 T N -0.015 114.580 114.554 0.068 0.000 2.597 130 T HA -0.242 4.108 4.350 -0.001 0.000 0.267 130 T C 1.548 176.278 174.700 0.049 0.000 1.053 130 T CA 1.513 63.738 62.100 0.209 0.000 1.165 130 T CB -0.363 68.617 68.868 0.186 0.000 0.863 130 T HN 0.224 nan 8.240 nan 0.000 0.427 131 L N 1.878 123.101 121.223 -0.001 0.000 2.821 131 L HA 0.031 4.371 4.340 -0.001 0.000 0.254 131 L C 1.469 178.276 176.870 -0.105 0.000 1.151 131 L CA 0.174 55.020 54.840 0.011 0.000 0.937 131 L CB -0.511 41.599 42.059 0.084 0.000 1.141 131 L HN 0.321 nan 8.230 nan 0.000 0.425 132 V N -6.390 113.410 119.914 -0.190 0.000 3.184 132 V HA 0.014 4.133 4.120 -0.001 0.000 0.214 132 V C 1.177 177.196 176.094 -0.125 0.000 1.570 132 V CA -0.130 62.051 62.300 -0.198 0.000 1.160 132 V CB 0.133 31.683 31.823 -0.456 0.000 1.098 132 V HN 0.100 nan 8.190 nan 0.000 0.483 133 L N -0.344 120.717 121.223 -0.270 0.000 2.189 133 L HA 0.482 4.822 4.340 -0.001 0.000 0.199 133 L C 2.126 178.804 176.870 -0.321 0.000 1.074 133 L CA 1.901 56.523 54.840 -0.362 0.000 0.783 133 L CB -0.350 41.341 42.059 -0.613 0.000 0.955 133 L HN 0.264 nan 8.230 nan 0.000 0.460 134 F N 0.237 120.139 119.950 -0.080 0.000 2.050 134 F HA 0.068 4.595 4.527 -0.000 0.000 0.284 134 F C 2.716 178.470 175.800 -0.077 0.000 1.194 134 F CA 1.428 59.381 58.000 -0.078 0.000 1.131 134 F CB -1.433 37.530 39.000 -0.062 0.000 1.009 134 F HN -0.023 nan 8.300 nan 0.000 0.487 135 R N 0.717 121.318 120.500 0.167 0.000 2.234 135 R HA -0.254 4.085 4.340 -0.001 0.000 0.262 135 R C -0.922 175.390 176.300 0.019 0.000 1.150 135 R CA 2.672 58.812 56.100 0.066 0.000 0.981 135 R CB -1.696 28.652 30.300 0.080 0.000 0.899 135 R HN 0.245 nan 8.270 nan 0.000 0.458 136 P HA -0.031 nan 4.420 nan 0.000 0.214 136 P C 1.187 178.465 177.300 -0.035 0.000 1.162 136 P CA 0.971 64.093 63.100 0.036 0.000 0.871 136 P CB 0.065 31.798 31.700 0.056 0.000 0.783 137 V N -1.104 118.720 119.914 -0.150 0.000 3.186 137 V HA -0.131 3.989 4.120 -0.001 0.000 0.270 137 V C 2.059 178.110 176.094 -0.072 0.000 1.149 137 V CA 1.566 63.743 62.300 -0.205 0.000 1.160 137 V CB -1.220 30.440 31.823 -0.272 0.000 0.758 137 V HN 0.152 nan 8.190 nan 0.000 0.516 138 M N -1.876 117.709 119.600 -0.024 0.000 2.514 138 M HA 0.173 4.652 4.480 -0.001 0.000 0.258 138 M C 1.886 178.187 176.300 0.001 0.000 1.159 138 M CA 0.881 56.177 55.300 -0.006 0.000 1.116 138 M CB 0.271 32.867 32.600 -0.006 0.000 1.333 138 M HN 0.262 nan 8.290 nan 0.000 0.487 139 M N -1.266 118.330 119.600 -0.006 0.000 2.412 139 M HA 0.154 4.634 4.480 -0.001 0.000 0.263 139 M C 1.440 177.845 176.300 0.175 0.000 1.122 139 M CA 1.379 56.676 55.300 -0.005 0.000 1.179 139 M CB 0.525 32.922 32.600 -0.337 0.000 1.335 139 M HN 0.407 nan 8.290 nan 0.000 0.465 140 G N -0.755 108.197 108.800 0.254 0.000 3.468 140 G HA2 0.472 4.431 3.960 -0.001 0.000 0.116 140 G HA3 0.472 4.431 3.960 -0.001 0.000 0.116 140 G C -1.213 173.773 174.900 0.143 0.000 1.119 140 G CA 0.199 45.447 45.100 0.247 0.000 1.377 140 G HN 0.460 nan 8.290 nan 0.000 0.601 141 A N -0.950 121.974 122.820 0.173 0.000 2.413 141 A HA 0.615 4.935 4.320 -0.001 0.000 0.307 141 A C 0.545 178.219 177.584 0.150 0.000 1.087 141 A CA -0.226 51.875 52.037 0.107 0.000 0.750 141 A CB 0.565 19.643 19.000 0.130 0.000 1.296 141 A HN 0.578 nan 8.150 nan 0.000 0.423 142 W N 1.556 122.864 121.300 0.012 0.000 2.284 142 W HA -0.212 4.448 4.660 -0.000 0.000 0.337 142 W C 2.197 178.627 176.519 -0.148 0.000 1.322 142 W CA 2.540 59.847 57.345 -0.064 0.000 1.245 142 W CB -1.328 28.040 29.460 -0.153 0.000 1.141 142 W HN 1.049 nan 8.180 nan 0.000 0.465 143 G N 0.244 109.064 108.800 0.032 0.000 3.013 143 G HA2 -0.482 3.478 3.960 -0.001 0.000 0.294 143 G HA3 -0.482 3.478 3.960 -0.001 0.000 0.294 143 G C 1.196 176.079 174.900 -0.029 0.000 1.131 143 G CA 2.250 47.271 45.100 -0.133 0.000 0.916 143 G HN 0.367 nan 8.290 nan 0.000 0.700 144 Y N 1.776 122.125 120.300 0.082 0.000 2.173 144 Y HA 0.034 4.584 4.550 -0.001 0.000 0.282 144 Y C 2.691 178.825 175.900 0.389 0.000 1.192 144 Y CA 0.400 58.631 58.100 0.218 0.000 1.176 144 Y CB -1.040 37.538 38.460 0.197 0.000 0.969 144 Y HN 0.517 nan 8.280 nan 0.000 0.519 145 A N 0.684 123.665 122.820 0.268 0.000 2.504 145 A HA 0.196 4.516 4.320 -0.001 0.000 0.257 145 A C 0.211 177.653 177.584 -0.237 0.000 1.136 145 A CA 0.183 52.212 52.037 -0.014 0.000 0.823 145 A CB -0.640 18.273 19.000 -0.145 0.000 1.085 145 A HN 0.326 nan 8.150 nan 0.000 0.521 146 F N -1.418 118.112 119.950 -0.700 0.000 2.408 146 F HA 0.727 5.254 4.527 -0.001 0.000 0.325 146 F C -2.512 173.158 175.800 -0.217 0.000 1.082 146 F CA -3.402 54.009 58.000 -0.980 0.000 1.032 146 F CB 0.545 38.827 39.000 -1.196 0.000 1.259 146 F HN 0.277 nan 8.300 nan 0.000 0.503 147 P HA 0.111 nan 4.420 nan 0.000 0.293 147 P C -1.266 176.229 177.300 0.324 0.000 1.300 147 P CA -0.195 63.029 63.100 0.207 0.000 0.792 147 P CB 0.684 32.470 31.700 0.142 0.000 0.925 148 Y N 2.364 122.842 120.300 0.296 0.000 3.096 148 Y HA 0.318 4.868 4.550 -0.001 0.000 0.377 148 Y C 1.651 177.543 175.900 -0.015 0.000 1.107 148 Y CA 0.200 58.372 58.100 0.121 0.000 2.045 148 Y CB -0.970 37.468 38.460 -0.036 0.000 2.203 148 Y HN 0.365 nan 8.280 nan 0.000 0.408 149 G N -0.579 108.286 108.800 0.109 0.000 2.568 149 G HA2 0.510 4.470 3.960 -0.001 0.000 0.313 149 G HA3 0.510 4.470 3.960 -0.001 0.000 0.313 149 G C 0.503 175.420 174.900 0.029 0.000 1.227 149 G CA -0.682 44.440 45.100 0.036 0.000 0.979 149 G HN 0.341 nan 8.290 nan 0.000 0.486 150 I N -1.885 118.731 120.570 0.077 0.000 3.462 150 I HA 0.164 4.333 4.170 -0.001 0.000 0.290 150 I C 1.159 177.314 176.117 0.063 0.000 1.236 150 I CA 0.510 61.829 61.300 0.031 0.000 1.418 150 I CB 0.374 38.379 38.000 0.008 0.000 1.102 150 I HN 0.517 nan 8.210 nan 0.000 0.441 151 W N 0.328 121.740 121.300 0.187 0.000 2.534 151 W HA 0.054 4.714 4.660 -0.001 0.000 0.339 151 W C 2.176 178.798 176.519 0.171 0.000 0.961 151 W CA 0.182 57.623 57.345 0.161 0.000 1.545 151 W CB 0.528 30.052 29.460 0.106 0.000 1.104 151 W HN -0.038 nan 8.180 nan 0.000 0.538 152 T N -2.726 112.068 114.554 0.400 0.000 2.976 152 T HA -0.174 4.176 4.350 -0.001 0.000 0.257 152 T C 1.696 176.635 174.700 0.397 0.000 1.051 152 T CA 1.546 63.845 62.100 0.332 0.000 1.141 152 T CB -0.619 68.325 68.868 0.126 0.000 0.881 152 T HN 0.225 nan 8.240 nan 0.000 0.461 153 H N 2.316 121.520 119.070 0.224 0.000 2.428 153 H HA 0.171 4.727 4.556 -0.001 0.000 0.296 153 H C 1.981 177.465 175.328 0.259 0.000 1.062 153 H CA 0.698 56.908 56.048 0.270 0.000 1.350 153 H CB -0.945 28.882 29.762 0.110 0.000 1.403 153 H HN 0.338 nan 8.280 nan 0.000 0.533 154 L N 0.624 121.707 121.223 -0.233 0.000 2.265 154 L HA -0.110 4.230 4.340 -0.001 0.000 0.215 154 L C 1.236 178.136 176.870 0.050 0.000 1.117 154 L CA 1.235 55.933 54.840 -0.237 0.000 0.782 154 L CB -0.188 41.770 42.059 -0.167 0.000 0.914 154 L HN 0.174 nan 8.230 nan 0.000 0.441 155 D N -1.804 118.705 120.400 0.182 0.000 2.369 155 D HA -0.071 4.568 4.640 -0.001 0.000 0.211 155 D C 1.517 177.927 176.300 0.183 0.000 1.077 155 D CA 0.093 54.201 54.000 0.181 0.000 0.842 155 D CB 0.262 41.192 40.800 0.216 0.000 0.947 155 D HN 0.396 nan 8.370 nan 0.000 0.509 156 W N 0.603 121.962 121.300 0.098 0.000 2.523 156 W HA -0.025 4.634 4.660 -0.001 0.000 0.278 156 W C 1.522 178.077 176.519 0.060 0.000 1.236 156 W CA 0.596 58.019 57.345 0.130 0.000 1.306 156 W CB 0.092 29.682 29.460 0.217 0.000 1.101 156 W HN -0.270 nan 8.180 nan 0.000 0.577 157 V N -0.320 119.625 119.914 0.052 0.000 2.374 157 V HA -0.194 3.926 4.120 -0.001 0.000 0.241 157 V C 2.410 178.351 176.094 -0.254 0.000 1.034 157 V CA 1.901 64.088 62.300 -0.188 0.000 1.037 157 V CB -0.709 31.116 31.823 0.005 0.000 0.682 157 V HN 0.204 nan 8.190 nan 0.000 0.463 158 S N 0.333 115.971 115.700 -0.104 0.000 2.409 158 S HA -0.286 4.183 4.470 -0.001 0.000 0.237 158 S C 1.601 176.207 174.600 0.009 0.000 1.060 158 S CA 2.484 60.666 58.200 -0.030 0.000 1.052 158 S CB -0.390 62.854 63.200 0.073 0.000 0.871 158 S HN 0.683 nan 8.310 nan 0.000 0.465 159 N N 0.406 119.051 118.700 -0.092 0.000 2.173 159 N HA 0.072 4.812 4.740 -0.001 0.000 0.195 159 N C 1.902 177.279 175.510 -0.221 0.000 1.049 159 N CA 1.788 54.768 53.050 -0.116 0.000 0.977 159 N CB -1.309 37.078 38.487 -0.166 0.000 1.163 159 N HN 0.295 nan 8.380 nan 0.000 0.505 160 T N -0.190 114.118 114.554 -0.411 0.000 2.777 160 T HA -0.279 4.071 4.350 -0.001 0.000 0.259 160 T C 1.757 176.303 174.700 -0.257 0.000 1.034 160 T CA 1.848 63.715 62.100 -0.390 0.000 1.161 160 T CB -1.312 67.144 68.868 -0.686 0.000 0.843 160 T HN 0.529 nan 8.240 nan 0.000 0.477 161 G N -0.018 108.527 108.800 -0.424 0.000 2.480 161 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 161 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 161 G C 1.219 176.045 174.900 -0.124 0.000 1.200 161 G CA 0.804 45.562 45.100 -0.570 0.000 0.782 161 G HN 0.524 nan 8.290 nan 0.000 0.554 162 Y N 1.553 121.788 120.300 -0.108 0.000 2.384 162 Y HA -0.067 4.483 4.550 -0.001 0.000 0.289 162 Y C 3.156 179.040 175.900 -0.027 0.000 1.152 162 Y CA 1.250 59.340 58.100 -0.018 0.000 1.258 162 Y CB -0.728 37.700 38.460 -0.054 0.000 0.979 162 Y HN 0.113 nan 8.280 nan 0.000 0.549 163 T N -0.708 113.845 114.554 -0.002 0.000 3.093 163 T HA -0.216 4.134 4.350 -0.001 0.000 0.270 163 T C -0.169 174.252 174.700 -0.466 0.000 1.170 163 T CA 1.312 63.233 62.100 -0.298 0.000 1.072 163 T CB -0.546 67.991 68.868 -0.551 0.000 0.863 163 T HN 0.358 nan 8.240 nan 0.000 0.562 164 Y N -0.050 120.392 120.300 0.235 0.000 2.658 164 Y HA 0.468 5.017 4.550 -0.001 0.000 0.273 164 Y C 1.144 177.238 175.900 0.323 0.000 0.992 164 Y CA -0.609 57.663 58.100 0.287 0.000 1.105 164 Y CB 0.243 38.941 38.460 0.397 0.000 1.188 164 Y HN 0.232 nan 8.280 nan 0.000 0.616 165 G N 1.031 110.035 108.800 0.340 0.000 2.645 165 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.239 165 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.239 165 G C -0.162 174.955 174.900 0.363 0.000 1.331 165 G CA -0.363 44.914 45.100 0.295 0.000 0.890 165 G HN 0.431 nan 8.290 nan 0.000 0.572 166 N N -0.512 118.371 118.700 0.304 0.000 2.344 166 N HA 0.209 4.949 4.740 -0.001 0.000 0.236 166 N C 0.887 176.563 175.510 0.276 0.000 1.279 166 N CA 0.376 53.571 53.050 0.243 0.000 0.882 166 N CB 0.367 39.009 38.487 0.258 0.000 1.110 166 N HN 0.496 nan 8.380 nan 0.000 0.436 167 F N 1.242 121.099 119.950 -0.155 0.000 2.678 167 F HA 0.225 4.752 4.527 -0.000 0.000 0.291 167 F C 1.971 177.642 175.800 -0.215 0.000 1.123 167 F CA 0.404 58.295 58.000 -0.181 0.000 1.395 167 F CB -0.157 38.636 39.000 -0.345 0.000 1.121 167 F HN 0.687 nan 8.300 nan 0.000 0.592 168 H N -1.911 117.044 119.070 -0.192 0.000 2.394 168 H HA -0.267 4.288 4.556 -0.001 0.000 0.297 168 H C 1.354 176.381 175.328 -0.501 0.000 1.113 168 H CA 1.748 57.601 56.048 -0.326 0.000 1.277 168 H CB -0.400 29.149 29.762 -0.354 0.000 1.370 168 H HN 0.258 nan 8.280 nan 0.000 0.506 169 Y N 0.845 121.005 120.300 -0.233 0.000 2.716 169 Y HA -0.115 4.435 4.550 -0.001 0.000 0.302 169 Y C 1.224 176.880 175.900 -0.407 0.000 1.160 169 Y CA 0.107 58.030 58.100 -0.295 0.000 1.362 169 Y CB -0.283 38.109 38.460 -0.113 0.000 0.988 169 Y HN 0.216 nan 8.280 nan 0.000 0.546 170 N N 2.428 120.619 118.700 -0.849 0.000 2.402 170 N HA 0.006 4.746 4.740 -0.001 0.000 0.252 170 N C -1.834 173.091 175.510 -0.974 0.000 1.118 170 N CA -1.631 50.360 53.050 -1.765 0.000 0.945 170 N CB 1.062 38.100 38.487 -2.415 0.000 1.147 170 N HN 0.061 nan 8.380 nan 0.000 0.495 171 P HA -0.102 nan 4.420 nan 0.000 0.222 171 P C 0.614 177.625 177.300 -0.482 0.000 1.147 171 P CA 0.857 63.738 63.100 -0.365 0.000 0.790 171 P CB 0.261 31.823 31.700 -0.229 0.000 0.780 172 A N -1.720 120.689 122.820 -0.685 0.000 2.218 172 A HA -0.067 4.252 4.320 -0.001 0.000 0.209 172 A C 2.137 179.483 177.584 -0.396 0.000 1.168 172 A CA 0.435 52.126 52.037 -0.577 0.000 0.804 172 A CB -1.176 17.488 19.000 -0.560 0.000 0.834 172 A HN 0.219 nan 8.150 nan 0.000 0.482 173 H N 0.277 119.033 119.070 -0.522 0.000 2.292 173 H HA -0.015 4.540 4.556 -0.001 0.000 0.325 173 H C 2.216 177.406 175.328 -0.229 0.000 1.119 173 H CA 1.318 57.159 56.048 -0.345 0.000 1.617 173 H CB -0.262 29.206 29.762 -0.490 0.000 1.502 173 H HN 0.456 nan 8.280 nan 0.000 0.615 174 M N 0.371 119.891 119.600 -0.133 0.000 2.128 174 M HA -0.195 4.285 4.480 -0.001 0.000 0.253 174 M C 1.455 177.709 176.300 -0.077 0.000 1.079 174 M CA 2.013 57.247 55.300 -0.110 0.000 1.082 174 M CB -0.437 32.084 32.600 -0.132 0.000 1.335 174 M HN 0.127 nan 8.290 nan 0.000 0.401 175 I N 0.607 121.116 120.570 -0.102 0.000 3.226 175 I HA 0.054 4.223 4.170 -0.001 0.000 0.277 175 I C 2.627 178.753 176.117 0.014 0.000 1.243 175 I CA 1.070 62.332 61.300 -0.063 0.000 1.459 175 I CB -1.195 36.745 38.000 -0.101 0.000 1.093 175 I HN 0.476 nan 8.210 nan 0.000 0.453 176 A N 0.517 123.355 122.820 0.031 0.000 2.072 176 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 176 A C 2.230 179.929 177.584 0.191 0.000 1.156 176 A CA 0.453 52.604 52.037 0.190 0.000 0.701 176 A CB -0.195 18.873 19.000 0.114 0.000 0.816 176 A HN 0.280 nan 8.150 nan 0.000 0.458 177 I N -0.529 120.025 120.570 -0.026 0.000 2.162 177 I HA -0.172 3.997 4.170 -0.001 0.000 0.238 177 I C 2.604 178.643 176.117 -0.130 0.000 1.076 177 I CA 1.308 62.493 61.300 -0.191 0.000 1.353 177 I CB -0.592 37.214 38.000 -0.324 0.000 1.063 177 I HN 0.197 nan 8.210 nan 0.000 0.408 178 S N 1.098 116.885 115.700 0.145 0.000 2.365 178 S HA -0.180 4.290 4.470 -0.001 0.000 0.225 178 S C 1.553 176.399 174.600 0.410 0.000 1.039 178 S CA 1.462 59.914 58.200 0.419 0.000 1.033 178 S CB -0.466 62.954 63.200 0.367 0.000 0.887 178 S HN 0.247 nan 8.310 nan 0.000 0.447 179 F N 0.154 120.119 119.950 0.026 0.000 2.772 179 F HA 0.223 4.749 4.527 -0.001 0.000 0.301 179 F C 0.920 176.588 175.800 -0.219 0.000 1.250 179 F CA -0.535 57.402 58.000 -0.105 0.000 1.441 179 F CB -0.879 37.994 39.000 -0.211 0.000 1.112 179 F HN 0.130 nan 8.300 nan 0.000 0.563 180 F N -2.951 117.001 119.950 0.003 0.000 2.577 180 F HA 0.114 4.641 4.527 -0.001 0.000 0.282 180 F C 1.791 177.527 175.800 -0.106 0.000 0.957 180 F CA -0.088 57.833 58.000 -0.131 0.000 1.168 180 F CB -0.549 38.263 39.000 -0.314 0.000 0.958 180 F HN -0.240 nan 8.300 nan 0.000 0.702 181 F N 1.103 121.189 119.950 0.226 0.000 2.000 181 F HA -0.176 4.351 4.527 -0.001 0.000 0.295 181 F C 2.559 178.405 175.800 0.076 0.000 1.159 181 F CA 2.079 60.149 58.000 0.117 0.000 1.171 181 F CB -1.548 37.498 39.000 0.077 0.000 0.971 181 F HN -0.203 nan 8.300 nan 0.000 0.479 182 T N 0.316 115.058 114.554 0.313 0.000 2.602 182 T HA -0.420 3.929 4.350 -0.001 0.000 0.264 182 T C 1.664 176.401 174.700 0.061 0.000 1.085 182 T CA 2.123 64.303 62.100 0.135 0.000 1.164 182 T CB -1.165 67.746 68.868 0.072 0.000 0.860 182 T HN 0.366 nan 8.240 nan 0.000 0.442 183 N N 1.859 120.569 118.700 0.016 0.000 2.111 183 N HA -0.236 4.503 4.740 -0.001 0.000 0.197 183 N C 1.768 177.290 175.510 0.020 0.000 1.011 183 N CA 2.140 55.173 53.050 -0.029 0.000 0.880 183 N CB -0.550 37.903 38.487 -0.057 0.000 1.031 183 N HN 0.486 nan 8.380 nan 0.000 0.444 184 A N 0.611 123.478 122.820 0.078 0.000 1.873 184 A HA -0.025 4.294 4.320 -0.001 0.000 0.215 184 A C 2.357 179.984 177.584 0.072 0.000 1.186 184 A CA 1.167 53.255 52.037 0.085 0.000 0.616 184 A CB -0.981 18.094 19.000 0.124 0.000 0.823 184 A HN 0.457 nan 8.150 nan 0.000 0.442 185 L N -0.624 120.646 121.223 0.079 0.000 2.129 185 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 185 L C 2.751 179.650 176.870 0.049 0.000 1.087 185 L CA 1.507 56.386 54.840 0.065 0.000 0.757 185 L CB -0.520 41.575 42.059 0.060 0.000 0.896 185 L HN 0.463 nan 8.230 nan 0.000 0.434 186 A N 0.187 123.020 122.820 0.022 0.000 1.829 186 A HA -0.304 4.016 4.320 -0.001 0.000 0.216 186 A C 2.127 179.729 177.584 0.030 0.000 1.207 186 A CA 1.952 53.984 52.037 -0.008 0.000 0.622 186 A CB -1.148 17.818 19.000 -0.057 0.000 0.846 186 A HN 0.414 nan 8.150 nan 0.000 0.447 187 L N -0.172 121.069 121.223 0.030 0.000 2.034 187 L HA -0.265 4.075 4.340 -0.001 0.000 0.217 187 L C 2.775 179.695 176.870 0.084 0.000 1.077 187 L CA 2.591 57.468 54.840 0.061 0.000 0.769 187 L CB -0.803 41.285 42.059 0.048 0.000 0.890 187 L HN 0.465 nan 8.230 nan 0.000 0.435 188 A N -1.085 121.778 122.820 0.073 0.000 1.971 188 A HA -0.249 4.071 4.320 -0.001 0.000 0.222 188 A C 2.182 179.831 177.584 0.107 0.000 1.182 188 A CA 2.532 54.618 52.037 0.081 0.000 0.649 188 A CB -0.826 18.221 19.000 0.078 0.000 0.818 188 A HN 0.577 nan 8.150 nan 0.000 0.458 189 L N -3.326 117.976 121.223 0.132 0.000 2.425 189 L HA 0.070 4.409 4.340 -0.001 0.000 0.215 189 L C 2.426 179.423 176.870 0.212 0.000 1.065 189 L CA 0.828 55.791 54.840 0.205 0.000 0.842 189 L CB -0.577 41.623 42.059 0.235 0.000 1.033 189 L HN 0.498 nan 8.230 nan 0.000 0.474 190 H N 0.950 120.055 119.070 0.058 0.000 2.387 190 H HA -0.107 4.449 4.556 -0.001 0.000 0.299 190 H C 1.968 177.333 175.328 0.060 0.000 1.099 190 H CA 1.672 57.745 56.048 0.042 0.000 1.315 190 H CB -0.073 29.665 29.762 -0.041 0.000 1.380 190 H HN 0.202 nan 8.280 nan 0.000 0.513 191 G N -0.578 108.154 108.800 -0.114 0.000 2.408 191 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.213 191 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.213 191 G C 1.832 176.683 174.900 -0.081 0.000 1.177 191 G CA 0.506 45.508 45.100 -0.163 0.000 0.802 191 G HN 0.557 nan 8.290 nan 0.000 0.533 192 A N -0.242 122.576 122.820 -0.002 0.000 2.178 192 A HA 0.234 4.554 4.320 -0.001 0.000 0.218 192 A C 2.093 179.683 177.584 0.010 0.000 1.157 192 A CA 1.445 53.492 52.037 0.016 0.000 0.689 192 A CB -0.185 18.852 19.000 0.062 0.000 0.787 192 A HN 0.439 nan 8.150 nan 0.000 0.465 193 L N -1.751 119.493 121.223 0.035 0.000 2.546 193 L HA 0.174 4.513 4.340 -0.001 0.000 0.185 193 L C 2.146 178.995 176.870 -0.036 0.000 1.247 193 L CA 1.241 56.108 54.840 0.045 0.000 0.848 193 L CB -0.690 41.539 42.059 0.283 0.000 1.133 193 L HN -0.015 nan 8.230 nan 0.000 0.504 194 V N 0.686 120.571 119.914 -0.047 0.000 2.357 194 V HA -0.369 3.750 4.120 -0.001 0.000 0.257 194 V C 2.558 178.597 176.094 -0.093 0.000 1.082 194 V CA 2.533 64.783 62.300 -0.083 0.000 1.078 194 V CB -0.690 30.999 31.823 -0.223 0.000 0.663 194 V HN 0.465 nan 8.190 nan 0.000 0.455 195 L N 0.079 121.239 121.223 -0.104 0.000 2.049 195 L HA -0.089 4.251 4.340 -0.001 0.000 0.203 195 L C 2.716 179.531 176.870 -0.091 0.000 1.074 195 L CA 1.537 56.327 54.840 -0.085 0.000 0.749 195 L CB -0.719 41.297 42.059 -0.072 0.000 0.907 195 L HN 0.538 nan 8.230 nan 0.000 0.439 196 S N 0.465 116.102 115.700 -0.104 0.000 2.441 196 S HA -0.205 4.264 4.470 -0.001 0.000 0.242 196 S C 1.359 175.861 174.600 -0.163 0.000 1.018 196 S CA 1.086 59.202 58.200 -0.140 0.000 0.988 196 S CB -0.503 62.578 63.200 -0.200 0.000 0.778 196 S HN 0.349 nan 8.310 nan 0.000 0.498 197 A N -0.541 122.189 122.820 -0.149 0.000 2.965 197 A HA 0.875 5.194 4.320 -0.001 0.000 0.304 197 A C 1.104 178.618 177.584 -0.116 0.000 1.214 197 A CA 0.041 51.987 52.037 -0.151 0.000 0.977 197 A CB -0.234 18.680 19.000 -0.144 0.000 1.127 197 A HN 0.807 nan 8.150 nan 0.000 0.572 198 A N -0.315 122.445 122.820 -0.099 0.000 2.167 198 A HA 0.280 4.600 4.320 -0.001 0.000 0.184 198 A C 0.491 178.033 177.584 -0.070 0.000 1.675 198 A CA -0.003 51.988 52.037 -0.077 0.000 1.215 198 A CB 0.489 19.452 19.000 -0.061 0.000 1.427 198 A HN 0.294 nan 8.150 nan 0.000 0.457 199 N N 1.680 120.335 118.700 -0.074 0.000 2.599 199 N HA 0.235 4.975 4.740 -0.001 0.000 0.309 199 N C -2.818 172.648 175.510 -0.074 0.000 1.743 199 N CA -0.769 52.243 53.050 -0.063 0.000 0.918 199 N CB 0.948 39.404 38.487 -0.050 0.000 1.339 199 N HN 0.419 nan 8.380 nan 0.000 0.493 200 P HA -0.035 nan 4.420 nan 0.000 0.271 200 P C 0.060 177.315 177.300 -0.076 0.000 1.233 200 P CA 0.086 63.125 63.100 -0.102 0.000 0.795 200 P CB 1.027 32.650 31.700 -0.129 0.000 0.936 201 E N 0.056 120.213 120.200 -0.071 0.000 3.142 201 E HA -0.181 4.168 4.350 -0.001 0.000 0.276 201 E C 0.452 177.026 176.600 -0.044 0.000 0.887 201 E CA 0.955 57.324 56.400 -0.051 0.000 0.975 201 E CB 0.049 29.723 29.700 -0.044 0.000 0.937 201 E HN 0.286 nan 8.360 nan 0.000 0.516 202 K N 1.617 121.996 120.400 -0.035 0.000 2.466 202 K HA -0.014 4.306 4.320 -0.001 0.000 0.278 202 K C 0.722 177.305 176.600 -0.027 0.000 1.048 202 K CA 0.995 57.264 56.287 -0.030 0.000 1.088 202 K CB 0.143 32.629 32.500 -0.023 0.000 0.884 202 K HN 0.732 nan 8.250 nan 0.000 0.478 203 G N 3.682 112.465 108.800 -0.028 0.000 2.130 203 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.222 203 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.222 203 G C -0.786 174.096 174.900 -0.030 0.000 1.694 203 G CA -0.526 44.559 45.100 -0.025 0.000 1.432 203 G HN 0.591 nan 8.290 nan 0.000 0.476 204 K N 1.815 122.196 120.400 -0.032 0.000 2.581 204 K HA 0.027 4.347 4.320 -0.001 0.000 0.273 204 K C 0.327 176.898 176.600 -0.048 0.000 0.977 204 K CA 1.168 57.433 56.287 -0.037 0.000 0.981 204 K CB 0.082 32.557 32.500 -0.040 0.000 0.859 204 K HN 0.606 nan 8.250 nan 0.000 0.512 205 E N 1.210 121.380 120.200 -0.049 0.000 2.413 205 E HA -0.064 4.285 4.350 -0.001 0.000 0.263 205 E C 0.278 176.823 176.600 -0.092 0.000 1.015 205 E CA -0.097 56.269 56.400 -0.057 0.000 0.916 205 E CB 0.479 30.153 29.700 -0.043 0.000 0.947 205 E HN 0.335 nan 8.360 nan 0.000 0.440 206 M N 2.700 122.251 119.600 -0.082 0.000 2.245 206 M HA -0.065 4.415 4.480 -0.001 0.000 0.335 206 M C 0.213 176.421 176.300 -0.154 0.000 1.155 206 M CA 0.432 55.671 55.300 -0.102 0.000 1.055 206 M CB 0.453 33.011 32.600 -0.070 0.000 1.670 206 M HN 0.391 nan 8.290 nan 0.000 0.447 207 R N 1.758 122.125 120.500 -0.222 0.000 2.879 207 R HA 0.526 4.865 4.340 -0.001 0.000 0.219 207 R C -0.147 176.038 176.300 -0.191 0.000 1.167 207 R CA 0.325 56.191 56.100 -0.390 0.000 1.062 207 R CB 0.319 30.304 30.300 -0.524 0.000 1.093 207 R HN 0.850 nan 8.270 nan 0.000 0.510 208 T N -2.836 111.663 114.554 -0.091 0.000 2.883 208 T HA 0.420 4.769 4.350 -0.001 0.000 0.296 208 T C -2.205 172.551 174.700 0.094 0.000 1.117 208 T CA -1.728 60.417 62.100 0.075 0.000 1.006 208 T CB 2.028 71.019 68.868 0.205 0.000 1.191 208 T HN 0.381 nan 8.240 nan 0.000 0.508 209 P HA 0.056 nan 4.420 nan 0.000 0.236 209 P C 0.225 177.568 177.300 0.072 0.000 1.172 209 P CA 0.727 63.859 63.100 0.054 0.000 0.759 209 P CB 0.170 31.886 31.700 0.025 0.000 0.843 210 D N -0.607 119.852 120.400 0.098 0.000 2.191 210 D HA -0.095 4.544 4.640 -0.001 0.000 0.221 210 D C 1.822 178.185 176.300 0.104 0.000 1.006 210 D CA 0.771 54.813 54.000 0.071 0.000 0.910 210 D CB -0.499 40.324 40.800 0.038 0.000 1.031 210 D HN 0.055 nan 8.370 nan 0.000 0.447 211 H N 1.071 120.153 119.070 0.020 0.000 2.294 211 H HA -0.224 4.331 4.556 -0.001 0.000 0.282 211 H C 1.850 177.213 175.328 0.057 0.000 1.128 211 H CA 2.015 58.076 56.048 0.022 0.000 1.161 211 H CB -0.340 29.413 29.762 -0.015 0.000 1.354 211 H HN 0.233 nan 8.280 nan 0.000 0.474 212 E N 0.008 120.327 120.200 0.198 0.000 2.144 212 E HA -0.328 4.021 4.350 -0.001 0.000 0.243 212 E C 1.948 178.721 176.600 0.287 0.000 1.043 212 E CA 1.955 58.475 56.400 0.201 0.000 0.952 212 E CB -0.209 29.593 29.700 0.171 0.000 0.849 212 E HN 0.517 nan 8.360 nan 0.000 0.522 213 D N -0.407 120.122 120.400 0.215 0.000 2.230 213 D HA -0.225 4.414 4.640 -0.001 0.000 0.189 213 D C 1.930 178.354 176.300 0.206 0.000 1.006 213 D CA 2.221 56.331 54.000 0.184 0.000 0.853 213 D CB -1.141 39.691 40.800 0.054 0.000 0.959 213 D HN 0.219 nan 8.370 nan 0.000 0.449 214 T N 0.600 115.231 114.554 0.127 0.000 2.718 214 T HA -0.274 4.076 4.350 -0.001 0.000 0.266 214 T C 1.525 176.308 174.700 0.138 0.000 1.033 214 T CA 1.338 63.494 62.100 0.093 0.000 1.151 214 T CB -0.585 68.302 68.868 0.032 0.000 0.853 214 T HN 0.119 nan 8.240 nan 0.000 0.466 215 F N 1.606 121.537 119.950 -0.032 0.000 2.015 215 F HA -0.169 4.357 4.527 -0.001 0.000 0.297 215 F C 1.811 177.466 175.800 -0.242 0.000 1.141 215 F CA 1.195 59.077 58.000 -0.196 0.000 1.192 215 F CB -1.115 37.658 39.000 -0.379 0.000 0.957 215 F HN 0.187 nan 8.300 nan 0.000 0.491 216 F N 0.400 120.283 119.950 -0.112 0.000 2.171 216 F HA -0.139 4.388 4.527 -0.001 0.000 0.300 216 F C 2.580 178.306 175.800 -0.125 0.000 1.090 216 F CA 1.692 59.556 58.000 -0.227 0.000 1.293 216 F CB -0.914 38.023 39.000 -0.105 0.000 1.013 216 F HN -0.093 nan 8.300 nan 0.000 0.486 217 R N 0.019 120.591 120.500 0.120 0.000 2.127 217 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 217 R C 1.674 177.987 176.300 0.020 0.000 1.134 217 R CA 1.461 57.606 56.100 0.075 0.000 0.975 217 R CB -0.440 29.896 30.300 0.061 0.000 0.865 217 R HN 0.280 nan 8.270 nan 0.000 0.447 218 D N 0.022 120.405 120.400 -0.028 0.000 2.277 218 D HA -0.068 4.572 4.640 -0.001 0.000 0.208 218 D C 1.448 177.682 176.300 -0.110 0.000 0.962 218 D CA 0.699 54.666 54.000 -0.054 0.000 0.865 218 D CB 0.391 41.167 40.800 -0.040 0.000 0.939 218 D HN 0.083 nan 8.370 nan 0.000 0.510 219 L N -0.006 121.106 121.223 -0.185 0.000 2.546 219 L HA 0.005 4.344 4.340 -0.001 0.000 0.185 219 L C 2.286 179.121 176.870 -0.059 0.000 1.247 219 L CA 0.753 55.471 54.840 -0.202 0.000 0.848 219 L CB -0.880 40.907 42.059 -0.454 0.000 1.133 219 L HN -0.105 nan 8.230 nan 0.000 0.504 220 V N -1.516 118.411 119.914 0.022 0.000 2.283 220 V HA 0.330 4.449 4.120 -0.001 0.000 0.243 220 V C 1.468 177.613 176.094 0.084 0.000 1.039 220 V CA 1.132 63.480 62.300 0.080 0.000 1.016 220 V CB -1.034 30.880 31.823 0.152 0.000 0.650 220 V HN 0.978 nan 8.190 nan 0.000 0.449 221 G N -1.389 107.480 108.800 0.114 0.000 2.189 221 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.113 221 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.113 221 G C -0.565 174.462 174.900 0.213 0.000 1.038 221 G CA 0.093 45.263 45.100 0.116 0.000 0.704 221 G HN 1.362 nan 8.290 nan 0.000 0.490 222 Y N -0.490 119.845 120.300 0.057 0.000 2.925 222 Y HA 0.718 5.268 4.550 -0.001 0.000 0.349 222 Y C -1.292 174.643 175.900 0.058 0.000 1.342 222 Y CA -0.454 57.670 58.100 0.039 0.000 1.093 222 Y CB 1.183 39.645 38.460 0.003 0.000 1.571 222 Y HN 0.914 nan 8.280 nan 0.000 0.438 223 S N 2.258 117.056 115.700 -1.503 0.000 2.584 223 S HA 0.311 4.781 4.470 -0.001 0.000 0.282 223 S C -0.870 172.834 174.600 -1.494 0.000 1.138 223 S CA -0.509 57.069 58.200 -1.037 0.000 0.987 223 S CB 0.489 63.454 63.200 -0.391 0.000 1.137 223 S HN 0.866 nan 8.310 nan 0.000 0.457 224 I N 5.030 125.133 120.570 -0.778 0.000 3.609 224 I HA 0.288 4.457 4.170 -0.001 0.000 0.305 224 I C 1.256 177.278 176.117 -0.158 0.000 1.239 224 I CA 1.204 62.390 61.300 -0.190 0.000 1.191 224 I CB -1.268 36.761 38.000 0.049 0.000 1.020 224 I HN 1.077 nan 8.210 nan 0.000 0.471 225 G N 1.256 109.910 108.800 -0.243 0.000 2.611 225 G HA2 -0.475 3.484 3.960 -0.001 0.000 0.301 225 G HA3 -0.475 3.484 3.960 -0.001 0.000 0.301 225 G C 0.529 175.399 174.900 -0.050 0.000 1.233 225 G CA 0.826 45.858 45.100 -0.113 0.000 0.993 225 G HN 0.486 nan 8.290 nan 0.000 0.553 226 T N -2.828 111.711 114.554 -0.026 0.000 3.518 226 T HA 0.400 4.750 4.350 -0.001 0.000 0.211 226 T C 2.303 176.990 174.700 -0.022 0.000 0.940 226 T CA 1.354 63.452 62.100 -0.004 0.000 1.307 226 T CB -0.506 68.346 68.868 -0.027 0.000 1.392 226 T HN 1.255 nan 8.240 nan 0.000 0.382 227 L N 2.829 124.010 121.223 -0.069 0.000 2.270 227 L HA 0.106 4.446 4.340 -0.001 0.000 0.217 227 L C 2.181 179.039 176.870 -0.020 0.000 1.107 227 L CA 1.868 56.666 54.840 -0.072 0.000 0.772 227 L CB -1.197 40.820 42.059 -0.071 0.000 0.902 227 L HN 0.629 nan 8.230 nan 0.000 0.439 228 G N -0.365 108.425 108.800 -0.017 0.000 2.770 228 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.212 228 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.212 228 G C 1.588 176.476 174.900 -0.019 0.000 1.357 228 G CA 0.785 45.879 45.100 -0.010 0.000 0.837 228 G HN 0.500 nan 8.290 nan 0.000 0.610 229 I N 0.316 120.860 120.570 -0.043 0.000 2.161 229 I HA -0.376 3.793 4.170 -0.001 0.000 0.246 229 I C 2.200 178.226 176.117 -0.151 0.000 1.048 229 I CA 2.340 63.573 61.300 -0.111 0.000 1.314 229 I CB -0.419 37.479 38.000 -0.170 0.000 1.014 229 I HN 0.285 nan 8.210 nan 0.000 0.418 230 H N 0.976 119.915 119.070 -0.219 0.000 2.571 230 H HA 0.014 4.570 4.556 -0.001 0.000 0.283 230 H C 1.681 176.929 175.328 -0.132 0.000 1.075 230 H CA 0.699 56.627 56.048 -0.200 0.000 1.191 230 H CB -0.115 29.541 29.762 -0.178 0.000 1.309 230 H HN 0.490 nan 8.280 nan 0.000 0.628 231 R N -1.750 118.721 120.500 -0.049 0.000 2.493 231 R HA 0.063 4.403 4.340 -0.001 0.000 0.177 231 R C 1.711 177.949 176.300 -0.102 0.000 0.861 231 R CA 0.131 56.200 56.100 -0.051 0.000 1.083 231 R CB -0.367 29.913 30.300 -0.033 0.000 1.328 231 R HN 0.126 nan 8.270 nan 0.000 0.615 232 L N 1.784 122.940 121.223 -0.112 0.000 2.085 232 L HA -0.178 4.162 4.340 -0.001 0.000 0.218 232 L C 1.687 178.452 176.870 -0.174 0.000 1.080 232 L CA 2.491 57.245 54.840 -0.143 0.000 0.776 232 L CB -0.978 41.002 42.059 -0.133 0.000 0.891 232 L HN 0.276 nan 8.230 nan 0.000 0.437 233 G N -0.607 108.081 108.800 -0.187 0.000 2.808 233 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.211 233 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.211 233 G C 1.407 176.211 174.900 -0.159 0.000 1.364 233 G CA 0.924 45.908 45.100 -0.193 0.000 0.824 233 G HN 0.481 nan 8.290 nan 0.000 0.630 234 L N 0.046 121.191 121.223 -0.131 0.000 2.107 234 L HA -0.253 4.086 4.340 -0.001 0.000 0.240 234 L C 2.730 179.511 176.870 -0.148 0.000 1.115 234 L CA 2.288 57.064 54.840 -0.107 0.000 0.840 234 L CB -1.054 40.968 42.059 -0.062 0.000 0.935 234 L HN 0.242 nan 8.230 nan 0.000 0.449 235 L N -1.214 119.916 121.223 -0.155 0.000 1.944 235 L HA -0.252 4.088 4.340 -0.001 0.000 0.218 235 L C 2.540 179.277 176.870 -0.222 0.000 1.075 235 L CA 2.230 56.960 54.840 -0.183 0.000 0.767 235 L CB -1.151 40.812 42.059 -0.161 0.000 0.890 235 L HN 0.464 nan 8.230 nan 0.000 0.434 236 L N -1.232 119.831 121.223 -0.267 0.000 2.151 236 L HA -0.415 3.924 4.340 -0.001 0.000 0.219 236 L C 2.381 179.060 176.870 -0.318 0.000 1.083 236 L CA 1.738 56.355 54.840 -0.372 0.000 0.782 236 L CB -0.178 41.686 42.059 -0.326 0.000 0.891 236 L HN 0.385 nan 8.230 nan 0.000 0.439 237 S N -0.304 115.251 115.700 -0.241 0.000 2.341 237 S HA -0.130 4.339 4.470 -0.001 0.000 0.204 237 S C 1.714 176.192 174.600 -0.204 0.000 1.038 237 S CA 1.047 59.106 58.200 -0.234 0.000 1.013 237 S CB -0.579 62.535 63.200 -0.144 0.000 0.994 237 S HN 0.385 nan 8.310 nan 0.000 0.430 238 L N 1.523 122.661 121.223 -0.141 0.000 2.166 238 L HA -0.328 4.011 4.340 -0.001 0.000 0.228 238 L C 2.474 179.488 176.870 0.240 0.000 1.101 238 L CA 1.379 56.193 54.840 -0.043 0.000 0.821 238 L CB -1.124 40.621 42.059 -0.523 0.000 0.908 238 L HN 0.283 nan 8.230 nan 0.000 0.447 239 S N -0.671 115.065 115.700 0.060 0.000 2.534 239 S HA -0.264 4.205 4.470 -0.001 0.000 0.217 239 S C 2.051 176.688 174.600 0.060 0.000 1.097 239 S CA 1.219 59.485 58.200 0.111 0.000 1.288 239 S CB -0.727 62.489 63.200 0.027 0.000 1.109 239 S HN 0.555 nan 8.310 nan 0.000 0.398 240 A N 0.823 123.573 122.820 -0.117 0.000 1.885 240 A HA -0.292 4.028 4.320 -0.001 0.000 0.260 240 A C 2.277 179.816 177.584 -0.075 0.000 2.398 240 A CA 2.688 54.526 52.037 -0.332 0.000 0.786 240 A CB -1.749 16.390 19.000 -1.436 0.000 0.834 240 A HN 0.370 nan 8.150 nan 0.000 0.548 241 V N -1.582 118.275 119.914 -0.095 0.000 2.216 241 V HA -0.226 3.894 4.120 -0.001 0.000 0.243 241 V C 2.170 178.383 176.094 0.198 0.000 1.044 241 V CA 2.382 64.802 62.300 0.201 0.000 0.995 241 V CB -0.961 30.992 31.823 0.216 0.000 0.633 241 V HN 0.697 nan 8.190 nan 0.000 0.446 242 F N 0.169 120.149 119.950 0.050 0.000 2.141 242 F HA -0.298 4.229 4.527 -0.001 0.000 0.300 242 F C 2.005 177.907 175.800 0.170 0.000 1.079 242 F CA 1.893 59.880 58.000 -0.022 0.000 1.264 242 F CB -0.519 38.474 39.000 -0.013 0.000 1.011 242 F HN 0.156 nan 8.300 nan 0.000 0.487 243 F N -0.797 119.108 119.950 -0.074 0.000 2.407 243 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 243 F C 2.340 178.028 175.800 -0.186 0.000 1.097 243 F CA 0.665 58.544 58.000 -0.201 0.000 1.422 243 F CB -0.084 38.853 39.000 -0.105 0.000 1.067 243 F HN -0.028 nan 8.300 nan 0.000 0.539 244 S N -0.129 115.634 115.700 0.106 0.000 2.412 244 S HA 0.039 4.508 4.470 -0.001 0.000 0.223 244 S C 1.999 176.603 174.600 0.007 0.000 1.048 244 S CA 0.564 58.806 58.200 0.071 0.000 0.954 244 S CB -0.297 63.017 63.200 0.190 0.000 0.840 244 S HN 0.267 nan 8.310 nan 0.000 0.503 245 A N 0.626 123.438 122.820 -0.013 0.000 2.292 245 A HA 0.055 4.374 4.320 -0.001 0.000 0.209 245 A C 1.719 179.228 177.584 -0.125 0.000 1.209 245 A CA 0.805 52.818 52.037 -0.040 0.000 0.746 245 A CB -0.414 18.555 19.000 -0.052 0.000 0.764 245 A HN 0.379 nan 8.150 nan 0.000 0.492 246 L N -1.133 119.975 121.223 -0.192 0.000 2.519 246 L HA 0.074 4.414 4.340 -0.001 0.000 0.194 246 L C 2.235 178.994 176.870 -0.185 0.000 1.072 246 L CA 1.563 56.241 54.840 -0.269 0.000 0.845 246 L CB -0.229 41.551 42.059 -0.463 0.000 1.138 246 L HN 0.529 nan 8.230 nan 0.000 0.487 247 C N -0.198 118.998 119.300 -0.173 0.000 2.496 247 C HA 0.052 4.511 4.460 -0.001 0.000 0.294 247 C C 1.762 176.773 174.990 0.036 0.000 1.490 247 C CA 0.125 59.053 59.018 -0.149 0.000 1.672 247 C CB -1.632 25.992 27.740 -0.192 0.000 1.580 247 C HN 0.514 nan 8.230 nan 0.000 0.598 248 M N -0.652 118.976 119.600 0.047 0.000 2.227 248 M HA 0.280 4.759 4.480 -0.001 0.000 0.226 248 M C 1.703 178.033 176.300 0.050 0.000 1.423 248 M CA 0.188 55.561 55.300 0.121 0.000 1.055 248 M CB -0.936 31.762 32.600 0.163 0.000 1.572 248 M HN 0.231 nan 8.290 nan 0.000 0.567 249 I N 2.751 123.318 120.570 -0.004 0.000 3.164 249 I HA -0.148 4.022 4.170 -0.001 0.000 0.278 249 I C 1.685 177.758 176.117 -0.075 0.000 1.320 249 I CA 1.030 62.310 61.300 -0.033 0.000 1.422 249 I CB -0.574 37.383 38.000 -0.073 0.000 1.066 249 I HN 0.297 nan 8.210 nan 0.000 0.503 250 I N -2.608 117.922 120.570 -0.066 0.000 3.345 250 I HA 0.075 4.245 4.170 -0.001 0.000 0.258 250 I C 0.922 176.953 176.117 -0.143 0.000 1.134 250 I CA 0.056 61.295 61.300 -0.102 0.000 1.457 250 I CB -0.932 37.021 38.000 -0.078 0.000 1.425 250 I HN -0.171 nan 8.210 nan 0.000 0.461 251 T N 3.077 117.609 114.554 -0.036 0.000 3.057 251 T HA 0.313 4.663 4.350 -0.001 0.000 0.232 251 T C 0.850 175.338 174.700 -0.353 0.000 1.018 251 T CA 1.014 62.993 62.100 -0.201 0.000 1.506 251 T CB -0.669 68.255 68.868 0.093 0.000 1.063 251 T HN 0.897 nan 8.240 nan 0.000 0.613 252 G N 2.178 110.691 108.800 -0.479 0.000 2.797 252 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.195 252 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.195 252 G C 1.088 175.702 174.900 -0.476 0.000 1.026 252 G CA 0.337 45.202 45.100 -0.391 0.000 0.759 252 G HN 0.718 nan 8.290 nan 0.000 0.475 253 T N -0.483 113.846 114.554 -0.376 0.000 3.065 253 T HA 0.420 4.770 4.350 -0.001 0.000 0.252 253 T C 1.915 176.427 174.700 -0.314 0.000 1.099 253 T CA 1.944 63.899 62.100 -0.241 0.000 1.063 253 T CB -0.007 68.780 68.868 -0.135 0.000 0.948 253 T HN 1.282 nan 8.240 nan 0.000 0.506 254 I N -5.410 114.846 120.570 -0.524 0.000 4.967 254 I HA 0.545 4.714 4.170 -0.001 0.000 0.361 254 I C -0.528 175.272 176.117 -0.528 0.000 1.230 254 I CA -1.234 59.827 61.300 -0.399 0.000 1.420 254 I CB 0.572 38.463 38.000 -0.182 0.000 1.716 254 I HN 0.236 nan 8.210 nan 0.000 0.578 255 W N 1.743 122.415 121.300 -1.047 0.000 2.884 255 W HA 0.417 5.077 4.660 -0.001 0.000 0.336 255 W C -1.365 174.536 176.519 -1.031 0.000 1.038 255 W CA -0.705 56.068 57.345 -0.954 0.000 1.247 255 W CB 1.794 30.623 29.460 -1.052 0.000 1.351 255 W HN 0.019 nan 8.180 nan 0.000 0.446 256 F N 1.178 120.702 119.950 -0.709 0.000 2.532 256 F HA 0.143 4.669 4.527 -0.001 0.000 0.278 256 F C 1.428 177.129 175.800 -0.165 0.000 0.975 256 F CA 0.059 57.903 58.000 -0.260 0.000 1.292 256 F CB -0.917 37.989 39.000 -0.157 0.000 1.112 256 F HN 0.047 nan 8.300 nan 0.000 0.703 257 D N 2.510 122.777 120.400 -0.221 0.000 2.443 257 D HA -0.050 4.589 4.640 -0.001 0.000 0.234 257 D C 0.077 176.490 176.300 0.188 0.000 1.172 257 D CA 0.094 54.054 54.000 -0.065 0.000 0.878 257 D CB 0.562 41.252 40.800 -0.184 0.000 1.204 257 D HN 0.265 nan 8.370 nan 0.000 0.453 258 Q N 1.784 121.759 119.800 0.291 0.000 2.431 258 Q HA -0.202 4.138 4.340 -0.001 0.000 0.349 258 Q C 0.747 177.069 176.000 0.536 0.000 1.119 258 Q CA 0.459 56.501 55.803 0.398 0.000 1.065 258 Q CB 0.194 29.089 28.738 0.262 0.000 1.149 258 Q HN 0.597 nan 8.270 nan 0.000 0.403 259 W N 2.136 123.692 121.300 0.427 0.000 2.333 259 W HA -0.212 4.448 4.660 -0.001 0.000 0.316 259 W C 2.426 179.105 176.519 0.267 0.000 1.215 259 W CA 1.451 58.932 57.345 0.227 0.000 1.278 259 W CB -0.431 29.003 29.460 -0.043 0.000 1.154 259 W HN 0.696 nan 8.180 nan 0.000 0.486 260 V N 0.630 120.772 119.914 0.380 0.000 2.636 260 V HA -0.326 3.793 4.120 -0.001 0.000 0.258 260 V C 1.759 177.966 176.094 0.188 0.000 1.092 260 V CA 2.545 64.819 62.300 -0.045 0.000 1.110 260 V CB -0.557 30.863 31.823 -0.672 0.000 0.685 260 V HN 0.150 nan 8.190 nan 0.000 0.481 261 D N -1.098 119.509 120.400 0.344 0.000 2.097 261 D HA -0.203 4.436 4.640 -0.001 0.000 0.197 261 D C 1.629 178.240 176.300 0.519 0.000 0.984 261 D CA 1.588 55.809 54.000 0.370 0.000 0.826 261 D CB -0.285 40.731 40.800 0.360 0.000 0.973 261 D HN 0.771 nan 8.370 nan 0.000 0.460 262 W N 0.966 122.546 121.300 0.467 0.000 2.296 262 W HA -0.229 4.430 4.660 -0.001 0.000 0.296 262 W C 0.448 177.070 176.519 0.171 0.000 1.220 262 W CA 0.936 58.424 57.345 0.238 0.000 1.223 262 W CB -0.640 28.568 29.460 -0.421 0.000 1.139 262 W HN -0.004 nan 8.180 nan 0.000 0.534 263 W N 1.610 123.021 121.300 0.184 0.000 1.224 263 W HA 0.181 4.841 4.660 -0.001 0.000 0.503 263 W C 1.511 178.082 176.519 0.087 0.000 0.592 263 W CA 0.682 58.058 57.345 0.052 0.000 2.414 263 W CB -0.806 28.718 29.460 0.107 0.000 1.352 263 W HN 0.094 nan 8.180 nan 0.000 0.226 264 Q N -0.059 119.836 119.800 0.158 0.000 1.892 264 Q HA -0.057 4.282 4.340 -0.001 0.000 0.200 264 Q C 1.912 177.994 176.000 0.138 0.000 0.726 264 Q CA -0.071 55.837 55.803 0.177 0.000 0.853 264 Q CB -0.364 28.476 28.738 0.170 0.000 1.211 264 Q HN 0.514 nan 8.270 nan 0.000 0.420 265 W N 0.656 121.793 121.300 -0.272 0.000 2.364 265 W HA -0.178 4.482 4.660 -0.001 0.000 0.281 265 W C 1.013 177.445 176.519 -0.145 0.000 1.219 265 W CA 0.584 57.755 57.345 -0.290 0.000 1.220 265 W CB -0.958 28.110 29.460 -0.654 0.000 1.127 265 W HN 0.375 nan 8.180 nan 0.000 0.556 266 W N 1.477 122.593 121.300 -0.307 0.000 2.720 266 W HA -0.020 4.640 4.660 -0.001 0.000 0.301 266 W C 2.320 178.769 176.519 -0.117 0.000 1.097 266 W CA 1.581 58.712 57.345 -0.358 0.000 1.573 266 W CB -0.920 28.491 29.460 -0.082 0.000 1.160 266 W HN -0.257 nan 8.180 nan 0.000 0.520 267 V N 3.046 123.264 119.914 0.508 0.000 2.660 267 V HA -0.160 3.960 4.120 -0.001 0.000 0.257 267 V C 1.050 177.211 176.094 0.112 0.000 1.088 267 V CA 1.608 64.080 62.300 0.286 0.000 1.106 267 V CB -0.519 31.423 31.823 0.199 0.000 0.686 267 V HN -0.028 nan 8.190 nan 0.000 0.481 268 K N 1.032 121.488 120.400 0.093 0.000 3.045 268 K HA 0.342 4.662 4.320 -0.001 0.000 0.214 268 K C -0.572 176.027 176.600 -0.002 0.000 1.213 268 K CA -0.250 56.071 56.287 0.058 0.000 1.111 268 K CB 0.660 33.191 32.500 0.053 0.000 1.454 268 K HN 0.261 nan 8.250 nan 0.000 0.498 269 L N 1.143 122.365 121.223 -0.002 0.000 2.334 269 L HA 0.298 4.638 4.340 -0.001 0.000 0.275 269 L C -1.523 175.222 176.870 -0.208 0.000 1.036 269 L CA -1.979 52.734 54.840 -0.213 0.000 0.807 269 L CB 1.780 43.539 42.059 -0.500 0.000 1.231 269 L HN -0.003 nan 8.230 nan 0.000 0.438 270 P HA -0.255 nan 4.420 nan 0.000 0.214 270 P C 0.932 178.243 177.300 0.019 0.000 1.099 270 P CA 2.065 65.157 63.100 -0.012 0.000 0.976 270 P CB -0.253 31.503 31.700 0.094 0.000 0.774 271 W N -1.861 119.217 121.300 -0.369 0.000 3.109 271 W HA 0.075 4.735 4.660 -0.001 0.000 0.242 271 W C -0.038 176.384 176.519 -0.161 0.000 1.318 271 W CA 0.117 57.263 57.345 -0.332 0.000 1.491 271 W CB -2.198 26.998 29.460 -0.439 0.000 1.120 271 W HN 0.392 nan 8.180 nan 0.000 0.715 272 W N -2.540 118.712 121.300 -0.079 0.000 0.669 272 W HA 0.622 5.282 4.660 -0.001 0.000 0.145 272 W C 1.183 177.647 176.519 -0.092 0.000 0.634 272 W CA -1.209 56.080 57.345 -0.094 0.000 0.544 272 W CB -1.345 28.011 29.460 -0.174 0.000 0.720 272 W HN -0.153 nan 8.180 nan 0.000 0.360 273 A N 2.125 125.112 122.820 0.278 0.000 1.851 273 A HA -0.256 4.064 4.320 -0.001 0.000 0.216 273 A C 1.784 179.424 177.584 0.093 0.000 1.195 273 A CA 2.737 54.870 52.037 0.159 0.000 0.622 273 A CB -0.893 18.163 19.000 0.093 0.000 0.831 273 A HN 0.333 nan 8.150 nan 0.000 0.444 274 N N -0.110 118.639 118.700 0.081 0.000 2.051 274 N HA 0.003 4.742 4.740 -0.001 0.000 0.192 274 N C 0.455 175.997 175.510 0.053 0.000 1.049 274 N CA 0.730 53.815 53.050 0.057 0.000 0.845 274 N CB -0.490 38.027 38.487 0.049 0.000 1.031 274 N HN 0.362 nan 8.380 nan 0.000 0.425 275 I N 2.578 123.188 120.570 0.067 0.000 2.907 275 I HA -0.180 3.990 4.170 -0.001 0.000 0.201 275 I C -2.020 174.118 176.117 0.034 0.000 0.920 275 I CA -0.211 61.124 61.300 0.059 0.000 2.606 275 I CB -1.011 37.041 38.000 0.087 0.000 0.713 275 I HN 0.251 nan 8.210 nan 0.000 0.360 276 P HA 0.446 nan 4.420 nan 0.000 0.279 276 P C 0.090 177.398 177.300 0.013 0.000 1.239 276 P CA 0.347 63.458 63.100 0.019 0.000 0.789 276 P CB 1.707 33.419 31.700 0.020 0.000 0.933 277 G N 0.499 109.303 108.800 0.007 0.000 2.587 277 G HA2 0.423 4.382 3.960 -0.001 0.000 0.686 277 G HA3 0.423 4.382 3.960 -0.001 0.000 0.686 277 G C -0.181 174.714 174.900 -0.007 0.000 1.236 277 G CA 0.171 45.273 45.100 0.002 0.000 0.820 277 G HN 1.043 nan 8.290 nan 0.000 0.645 278 G N -0.761 108.034 108.800 -0.009 0.000 2.475 278 G HA2 0.229 4.189 3.960 -0.001 0.000 0.223 278 G HA3 0.229 4.189 3.960 -0.001 0.000 0.223 278 G C 0.058 174.952 174.900 -0.010 0.000 1.201 278 G CA 0.361 45.451 45.100 -0.016 0.000 0.962 278 G HN 1.874 nan 8.290 nan 0.000 0.586 279 I N 2.302 122.864 120.570 -0.013 0.000 2.944 279 I HA 0.436 4.606 4.170 -0.001 0.000 0.334 279 I C 0.573 176.690 176.117 -0.000 0.000 1.420 279 I CA -0.009 61.289 61.300 -0.004 0.000 0.856 279 I CB 0.203 38.200 38.000 -0.004 0.000 2.091 279 I HN 0.641 nan 8.210 nan 0.000 0.571 280 N N 1.000 119.700 118.700 -0.001 0.000 1.893 280 N HA 0.052 4.792 4.740 -0.001 0.000 0.222 280 N C 0.079 175.594 175.510 0.007 0.000 1.463 280 N CA 0.314 53.368 53.050 0.007 0.000 0.739 280 N CB 1.433 39.925 38.487 0.008 0.000 1.051 280 N HN 0.448 nan 8.380 nan 0.000 0.601 281 G N 0.000 108.802 108.800 0.003 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 281 G CA 0.000 45.105 45.100 0.008 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925