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 1yst_1_L 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 WWA 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 0.000 177.509 177.584 -0.125 0.000 1.274 1 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 2 L N 0.784 121.928 121.223 -0.131 0.000 2.701 2 L HA 0.449 4.787 4.340 -0.002 0.000 0.238 2 L C 0.872 177.624 176.870 -0.197 0.000 1.106 2 L CA 0.241 55.001 54.840 -0.133 0.000 0.898 2 L CB -1.165 40.838 42.059 -0.093 0.000 1.188 2 L HN 0.561 nan 8.230 nan 0.000 0.508 3 L N 2.700 123.772 121.223 -0.252 0.000 4.812 3 L HA -0.368 3.970 4.340 -0.002 0.000 0.466 3 L C 1.484 177.978 176.870 -0.626 0.000 1.205 3 L CA 0.348 54.920 54.840 -0.446 0.000 0.681 3 L CB -0.530 41.277 42.059 -0.421 0.000 1.179 3 L HN 0.556 nan 8.230 nan 0.000 0.647 4 S N 1.964 117.396 115.700 -0.447 0.000 2.210 4 S HA -0.414 4.055 4.470 -0.002 0.000 0.532 4 S C 1.167 175.653 174.600 -0.191 0.000 0.925 4 S CA 2.291 60.299 58.200 -0.320 0.000 3.340 4 S CB -1.315 61.688 63.200 -0.329 0.000 2.327 4 S HN 0.706 nan 8.310 nan 0.000 0.565 5 F N 2.294 122.226 119.950 -0.030 0.000 2.141 5 F HA -0.126 4.399 4.527 -0.003 0.000 0.300 5 F C 2.304 178.120 175.800 0.027 0.000 1.079 5 F CA 1.371 59.384 58.000 0.022 0.000 1.264 5 F CB -1.471 37.533 39.000 0.007 0.000 1.011 5 F HN 0.483 nan 8.300 nan 0.000 0.487 6 E N 0.747 121.106 120.200 0.266 0.000 2.113 6 E HA -0.375 3.973 4.350 -0.002 0.000 0.210 6 E C 2.438 179.085 176.600 0.080 0.000 1.040 6 E CA 1.776 58.209 56.400 0.054 0.000 0.847 6 E CB -0.257 29.368 29.700 -0.124 0.000 0.755 6 E HN 0.261 nan 8.360 nan 0.000 0.459 7 R N 0.707 121.232 120.500 0.041 0.000 2.288 7 R HA -0.320 4.019 4.340 -0.002 0.000 0.239 7 R C 2.037 178.387 176.300 0.083 0.000 1.109 7 R CA 2.830 58.953 56.100 0.038 0.000 0.896 7 R CB -0.731 29.596 30.300 0.045 0.000 0.967 7 R HN 0.333 nan 8.270 nan 0.000 0.420 8 K N -0.894 119.601 120.400 0.158 0.000 1.978 8 K HA -0.184 4.134 4.320 -0.002 0.000 0.214 8 K C 2.292 178.963 176.600 0.118 0.000 1.049 8 K CA 2.129 58.475 56.287 0.100 0.000 0.939 8 K CB -0.772 31.729 32.500 0.001 0.000 0.721 8 K HN 0.280 nan 8.250 nan 0.000 0.441 9 Y N 1.453 121.743 120.300 -0.017 0.000 2.556 9 Y HA -0.054 4.495 4.550 -0.002 0.000 0.290 9 Y C 0.755 176.644 175.900 -0.019 0.000 1.149 9 Y CA 0.323 58.413 58.100 -0.016 0.000 1.329 9 Y CB -0.560 37.879 38.460 -0.035 0.000 0.975 9 Y HN -0.095 nan 8.280 nan 0.000 0.561 10 R N 1.623 122.157 120.500 0.058 0.000 3.572 10 R HA 0.148 4.487 4.340 -0.002 0.000 0.186 10 R C -0.603 175.859 176.300 0.270 0.000 1.727 10 R CA 0.045 56.094 56.100 -0.086 0.000 1.267 10 R CB -1.155 28.955 30.300 -0.316 0.000 1.318 10 R HN 0.049 nan 8.270 nan 0.000 0.718 11 V N 2.321 122.462 119.914 0.379 0.000 3.046 11 V HA 0.457 4.575 4.120 -0.002 0.000 0.316 11 V C -2.029 174.262 176.094 0.329 0.000 1.104 11 V CA -2.234 60.247 62.300 0.302 0.000 1.006 11 V CB 2.183 34.111 31.823 0.176 0.000 1.058 11 V HN 0.304 nan 8.190 nan 0.000 0.440 12 P HA 0.670 nan 4.420 nan 0.000 0.276 12 P C 0.114 177.498 177.300 0.140 0.000 1.261 12 P CA 0.304 63.506 63.100 0.169 0.000 0.800 12 P CB 0.929 32.702 31.700 0.122 0.000 1.066 13 G N -2.020 106.852 108.800 0.120 0.000 2.334 13 G HA2 0.429 4.388 3.960 -0.002 0.000 0.249 13 G HA3 0.429 4.388 3.960 -0.002 0.000 0.249 13 G C 0.130 175.080 174.900 0.084 0.000 1.327 13 G CA 0.720 45.876 45.100 0.092 0.000 0.979 13 G HN 0.790 nan 8.290 nan 0.000 0.471 14 G N -0.380 108.454 108.800 0.055 0.000 2.672 14 G HA2 0.266 4.224 3.960 -0.002 0.000 0.324 14 G HA3 0.266 4.224 3.960 -0.002 0.000 0.324 14 G C 1.374 176.297 174.900 0.038 0.000 1.286 14 G CA 3.019 48.135 45.100 0.026 0.000 1.004 14 G HN 3.273 nan 8.290 nan 0.000 0.548 15 T N -3.694 110.892 114.554 0.053 0.000 0.877 15 T HA -0.110 4.239 4.350 -0.002 0.000 0.737 15 T C 0.955 175.672 174.700 0.027 0.000 0.986 15 T CA 1.232 63.382 62.100 0.084 0.000 3.897 15 T CB -1.256 67.692 68.868 0.133 0.000 2.204 15 T HN 2.146 nan 8.240 nan 0.000 0.386 16 L N 2.840 124.062 121.223 -0.001 0.000 2.093 16 L HA 0.264 4.602 4.340 -0.002 0.000 0.208 16 L C 2.257 179.105 176.870 -0.036 0.000 1.085 16 L CA 1.926 56.743 54.840 -0.038 0.000 0.755 16 L CB -0.104 41.908 42.059 -0.078 0.000 0.904 16 L HN 0.798 nan 8.230 nan 0.000 0.435 17 V N -1.976 117.908 119.914 -0.049 0.000 3.363 17 V HA 0.326 4.444 4.120 -0.002 0.000 0.270 17 V C 1.417 177.482 176.094 -0.048 0.000 1.667 17 V CA 0.483 62.697 62.300 -0.142 0.000 1.034 17 V CB 0.651 32.238 31.823 -0.394 0.000 0.857 17 V HN 0.328 nan 8.190 nan 0.000 0.410 18 G N 0.495 109.344 108.800 0.081 0.000 3.340 18 G HA2 0.362 4.320 3.960 -0.002 0.000 0.240 18 G HA3 0.362 4.320 3.960 -0.002 0.000 0.240 18 G C 1.246 176.225 174.900 0.131 0.000 1.327 18 G CA 0.714 45.932 45.100 0.197 0.000 1.170 18 G HN 0.919 nan 8.290 nan 0.000 0.520 19 G N 1.475 110.316 108.800 0.067 0.000 3.271 19 G HA2 -0.494 3.464 3.960 -0.002 0.000 0.325 19 G HA3 -0.494 3.464 3.960 -0.002 0.000 0.325 19 G C 1.394 176.337 174.900 0.072 0.000 0.911 19 G CA 1.499 46.629 45.100 0.051 0.000 0.762 19 G HN 0.572 nan 8.290 nan 0.000 1.141 20 N N -0.794 117.945 118.700 0.065 0.000 2.407 20 N HA 0.195 4.934 4.740 -0.002 0.000 0.182 20 N C 0.673 176.235 175.510 0.088 0.000 1.079 20 N CA 0.392 53.484 53.050 0.070 0.000 0.882 20 N CB 0.031 38.546 38.487 0.047 0.000 1.106 20 N HN 0.554 nan 8.380 nan 0.000 0.461 21 L N -1.069 120.209 121.223 0.092 0.000 2.380 21 L HA 0.431 4.770 4.340 -0.002 0.000 0.273 21 L C -0.564 176.492 176.870 0.311 0.000 1.138 21 L CA -0.501 54.417 54.840 0.130 0.000 0.832 21 L CB -0.197 41.892 42.059 0.049 0.000 1.124 21 L HN -0.019 nan 8.230 nan 0.000 0.454 22 F N 1.889 121.889 119.950 0.083 0.000 2.755 22 F HA -0.111 4.415 4.527 -0.002 0.000 0.394 22 F C -0.217 175.633 175.800 0.083 0.000 1.062 22 F CA 0.784 58.908 58.000 0.207 0.000 1.319 22 F CB -1.123 37.955 39.000 0.131 0.000 1.716 22 F HN 1.012 nan 8.300 nan 0.000 0.724 23 D N 1.521 122.044 120.400 0.205 0.000 2.752 23 D HA 0.331 4.969 4.640 -0.002 0.000 0.242 23 D C -0.916 175.249 176.300 -0.224 0.000 1.295 23 D CA -0.209 53.634 54.000 -0.262 0.000 0.846 23 D CB -0.421 40.336 40.800 -0.072 0.000 1.454 23 D HN 0.051 nan 8.370 nan 0.000 0.535 24 F N -1.204 118.353 119.950 -0.655 0.000 2.617 24 F HA 0.487 5.012 4.527 -0.002 0.000 0.325 24 F C -0.296 175.285 175.800 -0.365 0.000 1.179 24 F CA -2.075 55.668 58.000 -0.428 0.000 0.965 24 F CB 0.510 39.393 39.000 -0.195 0.000 1.232 24 F HN -0.014 nan 8.300 nan 0.000 0.461 25 W N 4.696 125.984 121.300 -0.020 0.000 2.883 25 W HA 0.225 4.884 4.660 -0.002 0.000 0.416 25 W C 0.102 176.586 176.519 -0.058 0.000 1.231 25 W CA -0.440 56.886 57.345 -0.032 0.000 1.449 25 W CB 0.075 29.581 29.460 0.076 0.000 1.564 25 W HN 0.460 nan 8.180 nan 0.000 0.524 26 V N 3.541 123.415 119.914 -0.067 0.000 2.356 26 V HA 0.362 4.480 4.120 -0.002 0.000 0.244 26 V C 1.252 177.426 176.094 0.134 0.000 1.120 26 V CA 0.179 62.451 62.300 -0.046 0.000 1.181 26 V CB -1.005 30.697 31.823 -0.201 0.000 1.244 26 V HN 0.794 nan 8.190 nan 0.000 0.487 27 G N 6.123 115.021 108.800 0.163 0.000 2.552 27 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.265 27 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.265 27 G C -1.097 173.930 174.900 0.211 0.000 1.234 27 G CA 0.047 45.249 45.100 0.171 0.000 0.944 27 G HN 0.568 nan 8.290 nan 0.000 0.568 28 P HA 0.096 nan 4.420 nan 0.000 0.221 28 P C 0.763 178.066 177.300 0.004 0.000 1.145 28 P CA 1.034 64.150 63.100 0.027 0.000 0.795 28 P CB -0.033 31.622 31.700 -0.076 0.000 0.775 29 F N -2.519 117.528 119.950 0.161 0.000 2.380 29 F HA 0.334 4.859 4.527 -0.002 0.000 0.319 29 F C 0.604 176.545 175.800 0.236 0.000 1.113 29 F CA -0.573 57.532 58.000 0.176 0.000 1.056 29 F CB 0.192 39.243 39.000 0.084 0.000 1.289 29 F HN -0.237 nan 8.300 nan 0.000 0.515 30 Y N 1.953 122.373 120.300 0.200 0.000 2.478 30 Y HA 0.502 5.051 4.550 -0.002 0.000 0.329 30 Y C -0.784 174.978 175.900 -0.230 0.000 0.967 30 Y CA -1.097 56.922 58.100 -0.135 0.000 1.255 30 Y CB 0.956 39.344 38.460 -0.120 0.000 1.103 30 Y HN 0.344 nan 8.280 nan 0.000 0.497 31 V N 7.569 127.002 119.914 -0.801 0.000 2.415 31 V HA 0.703 4.822 4.120 -0.002 0.000 0.267 31 V C 0.193 175.736 176.094 -0.919 0.000 1.042 31 V CA 0.768 62.600 62.300 -0.780 0.000 1.000 31 V CB -0.281 30.953 31.823 -0.982 0.000 1.015 31 V HN 0.932 nan 8.190 nan 0.000 0.478 32 G N 4.347 112.895 108.800 -0.420 0.000 2.685 32 G HA2 0.401 4.360 3.960 -0.002 0.000 0.298 32 G HA3 0.401 4.360 3.960 -0.002 0.000 0.298 32 G C -0.112 174.917 174.900 0.216 0.000 1.277 32 G CA -0.364 44.684 45.100 -0.087 0.000 0.986 32 G HN 0.706 nan 8.290 nan 0.000 0.487 33 F N 0.244 120.350 119.950 0.260 0.000 2.043 33 F HA -0.149 4.376 4.527 -0.003 0.000 0.297 33 F C 2.166 178.053 175.800 0.145 0.000 1.118 33 F CA 2.029 60.176 58.000 0.246 0.000 1.202 33 F CB -0.281 38.809 39.000 0.150 0.000 0.965 33 F HN 0.289 nan 8.300 nan 0.000 0.482 34 F N 0.712 120.935 119.950 0.454 0.000 2.293 34 F HA 0.034 4.559 4.527 -0.002 0.000 0.300 34 F C 2.655 178.555 175.800 0.168 0.000 1.086 34 F CA 1.081 59.255 58.000 0.290 0.000 1.375 34 F CB -1.489 37.644 39.000 0.221 0.000 1.045 34 F HN 0.091 nan 8.300 nan 0.000 0.516 35 G N 0.497 109.474 108.800 0.294 0.000 2.446 35 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.217 35 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.217 35 G C 1.831 176.820 174.900 0.148 0.000 1.168 35 G CA 1.652 46.857 45.100 0.176 0.000 0.771 35 G HN 0.360 nan 8.290 nan 0.000 0.551 36 V N -1.125 118.828 119.914 0.065 0.000 2.379 36 V HA 0.243 4.362 4.120 -0.002 0.000 0.245 36 V C 2.854 179.037 176.094 0.149 0.000 1.044 36 V CA 1.740 64.089 62.300 0.082 0.000 1.036 36 V CB -0.981 30.882 31.823 0.066 0.000 0.664 36 V HN 0.387 nan 8.190 nan 0.000 0.453 37 A N 1.268 124.077 122.820 -0.018 0.000 2.259 37 A HA -0.035 4.284 4.320 -0.002 0.000 0.212 37 A C 2.273 179.941 177.584 0.140 0.000 1.178 37 A CA 2.013 54.010 52.037 -0.067 0.000 0.734 37 A CB -1.062 17.703 19.000 -0.391 0.000 0.774 37 A HN 0.846 nan 8.150 nan 0.000 0.481 38 T N -3.896 110.809 114.554 0.252 0.000 2.898 38 T HA -0.025 4.323 4.350 -0.002 0.000 0.241 38 T C 1.685 176.560 174.700 0.291 0.000 1.024 38 T CA 0.954 63.241 62.100 0.311 0.000 1.174 38 T CB -0.719 68.403 68.868 0.423 0.000 0.873 38 T HN 0.252 nan 8.240 nan 0.000 0.422 39 F N 1.744 121.792 119.950 0.162 0.000 2.045 39 F HA -0.163 4.363 4.527 -0.003 0.000 0.297 39 F C 1.929 177.794 175.800 0.109 0.000 1.114 39 F CA 1.912 59.970 58.000 0.096 0.000 1.207 39 F CB -0.786 38.249 39.000 0.058 0.000 0.964 39 F HN 0.192 nan 8.300 nan 0.000 0.486 40 F N -0.194 119.853 119.950 0.161 0.000 2.010 40 F HA -0.235 4.290 4.527 -0.003 0.000 0.296 40 F C 2.192 177.986 175.800 -0.011 0.000 1.146 40 F CA 1.979 60.010 58.000 0.052 0.000 1.181 40 F CB -1.242 37.842 39.000 0.139 0.000 0.965 40 F HN -0.013 nan 8.300 nan 0.000 0.480 41 F N 0.487 120.556 119.950 0.199 0.000 2.271 41 F HA -0.231 4.295 4.527 -0.003 0.000 0.302 41 F C 2.187 177.894 175.800 -0.154 0.000 1.063 41 F CA 1.154 59.187 58.000 0.054 0.000 1.362 41 F CB -0.970 38.096 39.000 0.111 0.000 1.060 41 F HN 0.149 nan 8.300 nan 0.000 0.521 42 A N -0.605 122.177 122.820 -0.063 0.000 1.878 42 A HA 0.217 4.536 4.320 -0.002 0.000 0.215 42 A C 2.383 179.755 177.584 -0.354 0.000 1.310 42 A CA 0.940 52.852 52.037 -0.208 0.000 0.612 42 A CB -1.495 17.407 19.000 -0.163 0.000 0.989 42 A HN 0.236 nan 8.150 nan 0.000 0.472 43 A N -0.384 122.128 122.820 -0.512 0.000 1.971 43 A HA -0.217 4.101 4.320 -0.002 0.000 0.222 43 A C 2.111 179.434 177.584 -0.435 0.000 1.182 43 A CA 1.920 53.625 52.037 -0.554 0.000 0.649 43 A CB -0.828 17.643 19.000 -0.882 0.000 0.818 43 A HN 0.722 nan 8.150 nan 0.000 0.458 44 L N -0.794 120.118 121.223 -0.517 0.000 2.633 44 L HA 0.045 4.383 4.340 -0.002 0.000 0.235 44 L C 2.055 178.720 176.870 -0.342 0.000 1.163 44 L CA 1.002 55.555 54.840 -0.479 0.000 0.859 44 L CB -0.165 41.475 42.059 -0.699 0.000 0.973 44 L HN 0.372 nan 8.230 nan 0.000 0.451 45 G N -0.792 107.816 108.800 -0.321 0.000 2.559 45 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.209 45 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.209 45 G C 1.458 176.242 174.900 -0.194 0.000 1.151 45 G CA 0.231 45.173 45.100 -0.264 0.000 0.824 45 G HN 0.302 nan 8.290 nan 0.000 0.543 46 I N 0.542 120.994 120.570 -0.197 0.000 2.252 46 I HA -0.086 4.082 4.170 -0.002 0.000 0.245 46 I C 2.616 178.699 176.117 -0.056 0.000 1.102 46 I CA 0.780 62.006 61.300 -0.123 0.000 1.385 46 I CB -0.104 37.814 38.000 -0.137 0.000 1.064 46 I HN 0.122 nan 8.210 nan 0.000 0.414 47 I N 0.102 120.620 120.570 -0.088 0.000 2.142 47 I HA -0.329 3.839 4.170 -0.002 0.000 0.240 47 I C 2.483 178.632 176.117 0.053 0.000 1.078 47 I CA 1.267 62.555 61.300 -0.020 0.000 1.343 47 I CB -0.150 37.797 38.000 -0.088 0.000 1.046 47 I HN 0.213 nan 8.210 nan 0.000 0.405 48 L N 0.719 121.938 121.223 -0.006 0.000 2.081 48 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 48 L C 2.187 179.124 176.870 0.112 0.000 1.080 48 L CA 1.883 56.762 54.840 0.066 0.000 0.754 48 L CB -0.531 41.514 42.059 -0.024 0.000 0.893 48 L HN 0.177 nan 8.230 nan 0.000 0.433 49 I N -1.506 119.086 120.570 0.036 0.000 2.193 49 I HA -0.241 3.927 4.170 -0.002 0.000 0.240 49 I C 2.524 178.673 176.117 0.054 0.000 1.084 49 I CA 0.978 62.296 61.300 0.029 0.000 1.365 49 I CB -0.526 37.468 38.000 -0.011 0.000 1.064 49 I HN 0.275 nan 8.210 nan 0.000 0.410 50 A N 0.534 123.421 122.820 0.111 0.000 1.884 50 A HA -0.313 4.005 4.320 -0.002 0.000 0.219 50 A C 2.113 179.796 177.584 0.164 0.000 1.197 50 A CA 2.252 54.422 52.037 0.222 0.000 0.637 50 A CB -1.428 17.748 19.000 0.295 0.000 0.827 50 A HN 0.687 nan 8.150 nan 0.000 0.450 51 W N 1.030 122.347 121.300 0.028 0.000 2.378 51 W HA -0.112 4.547 4.660 -0.002 0.000 0.313 51 W C 2.214 178.672 176.519 -0.100 0.000 1.197 51 W CA 1.806 59.139 57.345 -0.019 0.000 1.304 51 W CB -0.637 28.820 29.460 -0.005 0.000 1.148 51 W HN 0.242 nan 8.180 nan 0.000 0.494 52 S N 0.390 115.959 115.700 -0.219 0.000 2.559 52 S HA -0.151 4.318 4.470 -0.002 0.000 0.250 52 S C 1.590 175.877 174.600 -0.521 0.000 0.977 52 S CA 1.110 59.010 58.200 -0.499 0.000 0.958 52 S CB -0.629 62.504 63.200 -0.112 0.000 0.751 52 S HN 0.443 nan 8.310 nan 0.000 0.534 53 A N -0.163 122.343 122.820 -0.522 0.000 2.055 53 A HA 0.300 4.618 4.320 -0.002 0.000 0.205 53 A C 1.175 178.367 177.584 -0.653 0.000 1.235 53 A CA 0.043 51.792 52.037 -0.479 0.000 0.822 53 A CB 0.202 18.928 19.000 -0.457 0.000 0.903 53 A HN 0.275 nan 8.150 nan 0.000 0.473 54 V N 1.822 121.259 119.914 -0.795 0.000 2.159 54 V HA 0.215 4.333 4.120 -0.002 0.000 0.296 54 V C 0.313 176.052 176.094 -0.592 0.000 1.762 54 V CA 1.263 63.144 62.300 -0.698 0.000 1.708 54 V CB -1.164 30.368 31.823 -0.485 0.000 1.484 54 V HN 0.616 nan 8.190 nan 0.000 0.512 55 L N -1.527 119.396 121.223 -0.500 0.000 4.992 55 L HA 0.303 4.642 4.340 -0.002 0.000 0.504 55 L C 0.817 177.522 176.870 -0.274 0.000 0.905 55 L CA 0.303 54.916 54.840 -0.378 0.000 1.961 55 L CB -0.220 41.538 42.059 -0.500 0.000 1.665 55 L HN 0.122 nan 8.230 nan 0.000 0.586 56 Q N 1.171 120.808 119.800 -0.271 0.000 2.313 56 Q HA 0.684 5.023 4.340 -0.002 0.000 0.263 56 Q C 0.835 176.742 176.000 -0.155 0.000 0.820 56 Q CA 0.981 56.672 55.803 -0.186 0.000 0.974 56 Q CB 2.525 31.165 28.738 -0.163 0.000 1.156 56 Q HN 0.539 nan 8.270 nan 0.000 0.517 57 G N 0.446 109.126 108.800 -0.199 0.000 2.352 57 G HA2 0.052 4.010 3.960 -0.002 0.000 0.283 57 G HA3 0.052 4.010 3.960 -0.002 0.000 0.283 57 G C -1.109 173.687 174.900 -0.173 0.000 1.308 57 G CA -0.425 44.588 45.100 -0.144 0.000 0.892 57 G HN -0.068 nan 8.290 nan 0.000 0.504 58 T N -0.357 114.149 114.554 -0.080 0.000 2.647 58 T HA -0.123 4.226 4.350 -0.002 0.000 0.238 58 T C 0.198 174.896 174.700 -0.003 0.000 1.019 58 T CA 1.157 63.250 62.100 -0.011 0.000 1.151 58 T CB 0.232 69.122 68.868 0.036 0.000 1.026 58 T HN 0.500 nan 8.240 nan 0.000 0.463 59 W N 3.661 124.964 121.300 0.006 0.000 1.606 59 W HA 0.324 4.982 4.660 -0.003 0.000 0.455 59 W C 0.774 177.306 176.519 0.020 0.000 0.711 59 W CA -0.608 56.743 57.345 0.009 0.000 1.876 59 W CB -0.124 29.341 29.460 0.009 0.000 1.776 59 W HN 0.639 nan 8.180 nan 0.000 0.229 60 N N 1.311 120.167 118.700 0.259 0.000 2.258 60 N HA 0.351 5.089 4.740 -0.002 0.000 0.299 60 N C -1.721 173.892 175.510 0.172 0.000 1.047 60 N CA -1.578 51.584 53.050 0.187 0.000 0.814 60 N CB 2.176 40.742 38.487 0.131 0.000 1.413 60 N HN -0.190 nan 8.380 nan 0.000 0.478 61 P HA -0.136 nan 4.420 nan 0.000 0.211 61 P C 0.238 177.626 177.300 0.146 0.000 1.179 61 P CA 1.472 64.656 63.100 0.140 0.000 0.910 61 P CB 0.163 31.936 31.700 0.120 0.000 0.785 62 Q N -1.269 118.631 119.800 0.167 0.000 2.541 62 Q HA 0.021 4.360 4.340 -0.002 0.000 0.215 62 Q C 0.996 177.124 176.000 0.214 0.000 0.977 62 Q CA 0.420 56.356 55.803 0.223 0.000 0.934 62 Q CB -0.274 28.633 28.738 0.283 0.000 0.988 62 Q HN 0.191 nan 8.270 nan 0.000 0.521 63 L N -0.301 121.018 121.223 0.159 0.000 3.069 63 L HA 0.320 4.659 4.340 -0.002 0.000 0.271 63 L C -0.051 176.889 176.870 0.116 0.000 1.201 63 L CA 0.166 55.087 54.840 0.134 0.000 1.015 63 L CB 0.766 42.884 42.059 0.099 0.000 1.371 63 L HN 0.076 nan 8.230 nan 0.000 0.574 64 I N -2.518 118.121 120.570 0.114 0.000 3.941 64 I HA 0.692 4.860 4.170 -0.002 0.000 0.253 64 I C 0.437 176.633 176.117 0.132 0.000 1.212 64 I CA -0.198 61.162 61.300 0.101 0.000 1.245 64 I CB 1.527 39.552 38.000 0.040 0.000 1.413 64 I HN 0.081 nan 8.210 nan 0.000 0.491 65 S N -0.623 115.154 115.700 0.127 0.000 2.710 65 S HA 0.289 4.757 4.470 -0.002 0.000 0.283 65 S C -1.689 172.997 174.600 0.144 0.000 1.181 65 S CA -0.814 57.460 58.200 0.124 0.000 1.217 65 S CB 0.983 64.231 63.200 0.081 0.000 1.247 65 S HN 0.353 nan 8.310 nan 0.000 0.432 66 V N 1.943 121.919 119.914 0.104 0.000 2.614 66 V HA 0.442 4.561 4.120 -0.002 0.000 0.281 66 V C -1.984 174.210 176.094 0.166 0.000 1.031 66 V CA -0.457 61.962 62.300 0.199 0.000 0.899 66 V CB 1.038 33.037 31.823 0.293 0.000 1.037 66 V HN 0.763 nan 8.190 nan 0.000 0.456 67 Y N 5.726 126.101 120.300 0.125 0.000 2.316 67 Y HA 0.514 5.063 4.550 -0.002 0.000 0.331 67 Y C -1.843 173.989 175.900 -0.113 0.000 1.083 67 Y CA -2.372 55.736 58.100 0.013 0.000 1.206 67 Y CB 0.895 39.349 38.460 -0.010 0.000 1.195 67 Y HN 0.424 nan 8.280 nan 0.000 0.497 68 P HA 0.119 nan 4.420 nan 0.000 0.275 68 P C -2.551 174.581 177.300 -0.280 0.000 1.270 68 P CA -1.215 61.436 63.100 -0.747 0.000 0.791 68 P CB -0.056 30.920 31.700 -1.207 0.000 1.089 69 P HA 0.059 nan 4.420 nan 0.000 0.270 69 P C -0.222 177.105 177.300 0.046 0.000 1.223 69 P CA 0.187 63.227 63.100 -0.100 0.000 0.785 69 P CB 0.007 31.479 31.700 -0.380 0.000 0.923 70 A N 1.932 124.922 122.820 0.284 0.000 2.504 70 A HA -0.065 4.254 4.320 -0.002 0.000 0.257 70 A C 1.339 178.952 177.584 0.048 0.000 1.136 70 A CA 0.252 52.351 52.037 0.103 0.000 0.823 70 A CB -0.851 18.151 19.000 0.003 0.000 1.085 70 A HN 0.653 nan 8.150 nan 0.000 0.521 71 L N -0.840 120.354 121.223 -0.048 0.000 1.882 71 L HA -0.040 4.299 4.340 -0.002 0.000 0.222 71 L C 1.791 178.659 176.870 -0.003 0.000 1.095 71 L CA 1.594 56.370 54.840 -0.107 0.000 0.794 71 L CB -0.375 41.578 42.059 -0.176 0.000 0.886 71 L HN 0.739 nan 8.230 nan 0.000 0.429 72 E N -0.311 119.888 120.200 -0.001 0.000 2.780 72 E HA -0.169 4.180 4.350 -0.002 0.000 0.234 72 E C 0.036 176.683 176.600 0.078 0.000 1.425 72 E CA 0.104 56.528 56.400 0.040 0.000 1.481 72 E CB -0.519 29.190 29.700 0.015 0.000 1.357 72 E HN 0.394 nan 8.360 nan 0.000 0.431 73 Y N -0.017 120.255 120.300 -0.047 0.000 2.496 73 Y HA 0.149 4.697 4.550 -0.003 0.000 0.313 73 Y C 1.407 177.275 175.900 -0.053 0.000 1.184 73 Y CA 0.096 58.161 58.100 -0.058 0.000 1.275 73 Y CB -0.321 38.091 38.460 -0.080 0.000 1.103 73 Y HN 0.333 nan 8.280 nan 0.000 0.513 74 G N 0.295 109.187 108.800 0.155 0.000 2.950 74 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.299 74 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.299 74 G C 0.424 175.355 174.900 0.052 0.000 1.310 74 G CA 0.694 45.842 45.100 0.081 0.000 0.994 74 G HN 0.373 nan 8.290 nan 0.000 0.575 75 L N -0.566 120.614 121.223 -0.073 0.000 1.316 75 L HA 0.460 4.799 4.340 -0.002 0.000 0.075 75 L C 1.767 178.334 176.870 -0.504 0.000 1.511 75 L CA 0.731 55.445 54.840 -0.209 0.000 1.115 75 L CB -0.669 41.369 42.059 -0.034 0.000 2.255 75 L HN 1.545 nan 8.230 nan 0.000 0.443 76 G N 1.514 110.115 108.800 -0.332 0.000 2.721 76 G HA2 0.157 4.115 3.960 -0.002 0.000 0.291 76 G HA3 0.157 4.115 3.960 -0.002 0.000 0.291 76 G C 0.857 175.502 174.900 -0.424 0.000 0.451 76 G CA 0.502 45.402 45.100 -0.333 0.000 1.150 76 G HN 0.592 nan 8.290 nan 0.000 0.217 77 G N 2.331 110.828 108.800 -0.504 0.000 2.689 77 G HA2 0.354 4.313 3.960 -0.002 0.000 0.298 77 G HA3 0.354 4.313 3.960 -0.002 0.000 0.298 77 G C 1.066 175.759 174.900 -0.345 0.000 0.527 77 G CA 0.716 45.550 45.100 -0.443 0.000 1.247 77 G HN 1.245 nan 8.290 nan 0.000 0.232 78 A N 5.454 128.004 122.820 -0.450 0.000 3.188 78 A HA 0.640 4.959 4.320 -0.002 0.000 0.158 78 A C -0.854 176.588 177.584 -0.237 0.000 1.832 78 A CA -0.284 51.489 52.037 -0.439 0.000 1.046 78 A CB -0.584 17.822 19.000 -0.991 0.000 1.770 78 A HN 0.548 nan 8.150 nan 0.000 0.817 79 P HA 0.265 nan 4.420 nan 0.000 0.272 79 P C -0.349 176.934 177.300 -0.027 0.000 1.254 79 P CA -0.024 63.052 63.100 -0.040 0.000 0.795 79 P CB 0.231 31.954 31.700 0.038 0.000 1.022 80 L N -0.367 120.867 121.223 0.017 0.000 2.728 80 L HA 0.340 4.679 4.340 -0.002 0.000 0.235 80 L C 1.127 178.036 176.870 0.065 0.000 1.197 80 L CA 0.391 55.262 54.840 0.051 0.000 0.992 80 L CB -0.475 41.633 42.059 0.081 0.000 1.263 80 L HN 0.432 nan 8.230 nan 0.000 0.484 81 A N -0.750 122.093 122.820 0.038 0.000 1.827 81 A HA 0.158 4.476 4.320 -0.002 0.000 0.196 81 A C 1.051 178.650 177.584 0.025 0.000 1.833 81 A CA -0.240 51.807 52.037 0.018 0.000 1.363 81 A CB 0.321 19.317 19.000 -0.008 0.000 1.439 81 A HN 0.202 nan 8.150 nan 0.000 0.391 82 K N 0.817 121.243 120.400 0.044 0.000 3.041 82 K HA 0.442 4.761 4.320 -0.002 0.000 0.243 82 K C 0.724 177.361 176.600 0.061 0.000 1.167 82 K CA 0.428 56.762 56.287 0.078 0.000 1.235 82 K CB -0.042 32.558 32.500 0.168 0.000 1.205 82 K HN 0.837 nan 8.250 nan 0.000 0.448 83 G N -0.111 108.705 108.800 0.027 0.000 2.192 83 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.193 83 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.193 83 G C 0.734 175.629 174.900 -0.009 0.000 0.999 83 G CA -0.253 44.836 45.100 -0.019 0.000 0.659 83 G HN 0.508 nan 8.290 nan 0.000 0.503 84 G N -0.061 108.742 108.800 0.005 0.000 2.595 84 G HA2 0.276 4.234 3.960 -0.002 0.000 0.213 84 G HA3 0.276 4.234 3.960 -0.002 0.000 0.213 84 G C 1.591 176.552 174.900 0.102 0.000 1.141 84 G CA 0.901 46.007 45.100 0.011 0.000 0.806 84 G HN 0.379 nan 8.290 nan 0.000 0.530 85 L N -0.290 121.010 121.223 0.128 0.000 2.083 85 L HA -0.020 4.319 4.340 -0.002 0.000 0.209 85 L C 2.308 179.306 176.870 0.213 0.000 1.083 85 L CA 1.491 56.418 54.840 0.145 0.000 0.752 85 L CB -0.654 41.482 42.059 0.127 0.000 0.899 85 L HN 0.506 nan 8.230 nan 0.000 0.433 86 W N 1.107 122.439 121.300 0.053 0.000 2.332 86 W HA -0.287 4.371 4.660 -0.003 0.000 0.321 86 W C 2.694 179.279 176.519 0.110 0.000 1.219 86 W CA 1.800 59.208 57.345 0.104 0.000 1.277 86 W CB -0.194 29.293 29.460 0.045 0.000 1.161 86 W HN 0.192 nan 8.180 nan 0.000 0.476 87 Q N -0.436 119.715 119.800 0.585 0.000 2.297 87 Q HA -0.190 4.149 4.340 -0.002 0.000 0.208 87 Q C 1.701 177.790 176.000 0.148 0.000 0.981 87 Q CA 1.629 57.677 55.803 0.407 0.000 0.876 87 Q CB -0.332 28.525 28.738 0.198 0.000 0.921 87 Q HN 0.394 nan 8.270 nan 0.000 0.446 88 I N -0.769 119.853 120.570 0.087 0.000 3.783 88 I HA -0.089 4.079 4.170 -0.002 0.000 0.310 88 I C 1.361 177.433 176.117 -0.076 0.000 1.274 88 I CA 0.308 61.604 61.300 -0.007 0.000 1.294 88 I CB 0.245 38.236 38.000 -0.015 0.000 1.051 88 I HN 0.161 nan 8.210 nan 0.000 0.435 89 I N 0.129 120.657 120.570 -0.070 0.000 2.400 89 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 89 I C 2.368 178.297 176.117 -0.314 0.000 1.109 89 I CA 1.303 62.486 61.300 -0.195 0.000 1.425 89 I CB -1.423 36.473 38.000 -0.174 0.000 1.094 89 I HN 0.149 nan 8.210 nan 0.000 0.425 90 T N 1.798 116.180 114.554 -0.287 0.000 2.614 90 T HA -0.093 4.256 4.350 -0.002 0.000 0.263 90 T C 2.125 176.740 174.700 -0.141 0.000 1.055 90 T CA 1.349 63.276 62.100 -0.288 0.000 1.162 90 T CB -0.264 68.412 68.868 -0.321 0.000 0.863 90 T HN 0.149 nan 8.240 nan 0.000 0.414 91 I N 0.843 121.388 120.570 -0.042 0.000 2.248 91 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 91 I C 2.914 179.000 176.117 -0.052 0.000 1.107 91 I CA 1.020 62.325 61.300 0.008 0.000 1.373 91 I CB -0.488 37.532 38.000 0.034 0.000 1.055 91 I HN 0.464 nan 8.210 nan 0.000 0.418 92 C N 0.911 120.092 119.300 -0.197 0.000 2.473 92 C HA -0.118 4.340 4.460 -0.002 0.000 0.279 92 C C 3.213 178.072 174.990 -0.219 0.000 1.250 92 C CA 1.170 59.980 59.018 -0.346 0.000 1.713 92 C CB -1.013 26.510 27.740 -0.361 0.000 2.066 92 C HN 0.559 nan 8.230 nan 0.000 0.474 93 A N -0.556 122.062 122.820 -0.337 0.000 1.851 93 A HA -0.182 4.137 4.320 -0.002 0.000 0.216 93 A C 2.392 179.647 177.584 -0.548 0.000 1.195 93 A CA 2.857 54.557 52.037 -0.561 0.000 0.622 93 A CB -1.806 16.735 19.000 -0.765 0.000 0.831 93 A HN 0.632 nan 8.150 nan 0.000 0.444 94 T N -0.684 113.695 114.554 -0.291 0.000 2.653 94 T HA -0.145 4.204 4.350 -0.002 0.000 0.268 94 T C 1.825 176.591 174.700 0.111 0.000 1.035 94 T CA 2.243 64.326 62.100 -0.027 0.000 1.154 94 T CB -0.724 68.204 68.868 0.099 0.000 0.862 94 T HN 0.637 nan 8.240 nan 0.000 0.441 95 G N 0.626 109.545 108.800 0.198 0.000 2.480 95 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.216 95 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.216 95 G C 1.882 176.930 174.900 0.246 0.000 1.200 95 G CA 1.167 46.465 45.100 0.329 0.000 0.782 95 G HN 0.629 nan 8.290 nan 0.000 0.554 96 A N 0.398 123.403 122.820 0.309 0.000 1.940 96 A HA -0.071 4.247 4.320 -0.002 0.000 0.221 96 A C 2.198 179.961 177.584 0.298 0.000 1.190 96 A CA 1.927 54.090 52.037 0.210 0.000 0.647 96 A CB -0.617 18.381 19.000 -0.004 0.000 0.821 96 A HN 0.263 nan 8.150 nan 0.000 0.457 97 F N -0.431 119.600 119.950 0.136 0.000 1.997 97 F HA -0.143 4.382 4.527 -0.002 0.000 0.296 97 F C 2.637 178.623 175.800 0.311 0.000 1.160 97 F CA 0.850 58.973 58.000 0.205 0.000 1.176 97 F CB -1.423 37.633 39.000 0.092 0.000 0.964 97 F HN 0.028 nan 8.300 nan 0.000 0.484 98 V N -0.429 119.765 119.914 0.467 0.000 2.418 98 V HA -0.377 3.741 4.120 -0.002 0.000 0.258 98 V C 2.662 178.952 176.094 0.327 0.000 1.088 98 V CA 2.197 64.705 62.300 0.346 0.000 1.091 98 V CB -0.966 31.005 31.823 0.246 0.000 0.669 98 V HN 0.466 nan 8.190 nan 0.000 0.461 99 S N -1.607 114.301 115.700 0.346 0.000 2.338 99 S HA -0.230 4.238 4.470 -0.002 0.000 0.218 99 S C 1.798 176.636 174.600 0.396 0.000 1.032 99 S CA 1.564 60.026 58.200 0.438 0.000 0.999 99 S CB -0.485 62.904 63.200 0.314 0.000 0.905 99 S HN 0.772 nan 8.310 nan 0.000 0.439 100 W N 2.441 123.841 121.300 0.166 0.000 2.325 100 W HA -0.192 4.466 4.660 -0.003 0.000 0.299 100 W C 2.248 178.666 176.519 -0.169 0.000 1.215 100 W CA 1.575 58.940 57.345 0.033 0.000 1.244 100 W CB -0.824 28.662 29.460 0.043 0.000 1.140 100 W HN 0.482 nan 8.180 nan 0.000 0.523 101 A N 1.128 123.960 122.820 0.020 0.000 1.834 101 A HA -0.273 4.046 4.320 -0.002 0.000 0.216 101 A C 2.109 179.595 177.584 -0.162 0.000 1.203 101 A CA 2.029 53.961 52.037 -0.176 0.000 0.621 101 A CB -1.431 17.728 19.000 0.264 0.000 0.841 101 A HN 0.342 nan 8.150 nan 0.000 0.446 102 L N -0.487 120.667 121.223 -0.115 0.000 2.191 102 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 102 L C 2.649 179.243 176.870 -0.460 0.000 1.103 102 L CA 1.793 56.439 54.840 -0.323 0.000 0.769 102 L CB -0.277 41.497 42.059 -0.475 0.000 0.908 102 L HN 0.585 nan 8.230 nan 0.000 0.438 103 R N 0.153 120.457 120.500 -0.327 0.000 2.094 103 R HA -0.249 4.090 4.340 -0.002 0.000 0.239 103 R C 1.961 178.065 176.300 -0.327 0.000 1.137 103 R CA 2.186 58.126 56.100 -0.267 0.000 0.943 103 R CB -0.423 29.778 30.300 -0.165 0.000 0.850 103 R HN 0.434 nan 8.270 nan 0.000 0.433 104 E N 0.026 119.993 120.200 -0.388 0.000 2.086 104 E HA -0.241 4.108 4.350 -0.002 0.000 0.200 104 E C 2.013 178.460 176.600 -0.255 0.000 1.012 104 E CA 2.059 58.261 56.400 -0.330 0.000 0.812 104 E CB -0.237 29.280 29.700 -0.305 0.000 0.743 104 E HN 0.240 nan 8.360 nan 0.000 0.453 105 V N 1.878 121.625 119.914 -0.279 0.000 2.317 105 V HA -0.319 3.799 4.120 -0.002 0.000 0.251 105 V C 2.186 178.078 176.094 -0.337 0.000 1.065 105 V CA 2.040 64.130 62.300 -0.350 0.000 1.049 105 V CB -0.654 30.873 31.823 -0.493 0.000 0.651 105 V HN 0.269 nan 8.190 nan 0.000 0.450 106 E N 0.056 120.070 120.200 -0.310 0.000 2.012 106 E HA -0.212 4.136 4.350 -0.002 0.000 0.197 106 E C 2.229 178.688 176.600 -0.234 0.000 1.007 106 E CA 1.888 58.151 56.400 -0.228 0.000 0.816 106 E CB -0.289 29.328 29.700 -0.137 0.000 0.762 106 E HN 0.578 nan 8.360 nan 0.000 0.451 107 I N 1.277 121.655 120.570 -0.320 0.000 2.226 107 I HA -0.292 3.876 4.170 -0.002 0.000 0.245 107 I C 3.068 179.068 176.117 -0.196 0.000 1.100 107 I CA 0.866 61.926 61.300 -0.401 0.000 1.374 107 I CB -0.507 37.258 38.000 -0.392 0.000 1.057 107 I HN 0.300 nan 8.210 nan 0.000 0.413 108 C N 1.644 120.864 119.300 -0.133 0.000 2.413 108 C HA -0.205 4.253 4.460 -0.002 0.000 0.278 108 C C 3.065 178.074 174.990 0.031 0.000 1.224 108 C CA 1.121 60.120 59.018 -0.032 0.000 1.732 108 C CB -0.968 26.774 27.740 0.004 0.000 2.050 108 C HN 0.450 nan 8.230 nan 0.000 0.463 109 R N 1.051 121.586 120.500 0.057 0.000 2.096 109 R HA -0.156 4.182 4.340 -0.002 0.000 0.240 109 R C 2.218 178.560 176.300 0.070 0.000 1.139 109 R CA 1.943 58.131 56.100 0.146 0.000 0.952 109 R CB -0.778 29.572 30.300 0.082 0.000 0.854 109 R HN 0.652 nan 8.270 nan 0.000 0.436 110 K N 0.515 120.922 120.400 0.012 0.000 2.569 110 K HA 0.004 4.323 4.320 -0.002 0.000 0.193 110 K C 0.922 177.560 176.600 0.062 0.000 1.026 110 K CA 0.255 56.562 56.287 0.034 0.000 1.093 110 K CB 0.121 32.627 32.500 0.009 0.000 0.849 110 K HN 0.211 nan 8.250 nan 0.000 0.509 111 L N -0.821 120.431 121.223 0.050 0.000 3.229 111 L HA 0.178 4.516 4.340 -0.002 0.000 0.286 111 L C 0.756 177.657 176.870 0.052 0.000 1.239 111 L CA 0.197 55.078 54.840 0.068 0.000 1.035 111 L CB 0.916 43.002 42.059 0.044 0.000 1.408 111 L HN 0.425 nan 8.230 nan 0.000 0.593 112 G N 1.325 110.148 108.800 0.038 0.000 2.220 112 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.269 112 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.269 112 G C 0.574 175.468 174.900 -0.009 0.000 0.977 112 G CA 0.924 46.031 45.100 0.011 0.000 0.634 112 G HN 0.512 nan 8.290 nan 0.000 0.539 113 I N -0.810 119.763 120.570 0.005 0.000 3.360 113 I HA 0.723 4.892 4.170 -0.002 0.000 0.249 113 I C 0.883 176.982 176.117 -0.031 0.000 1.216 113 I CA -0.260 61.035 61.300 -0.007 0.000 0.905 113 I CB 0.560 38.564 38.000 0.008 0.000 1.618 113 I HN 0.275 nan 8.210 nan 0.000 0.853 114 G N 0.319 109.098 108.800 -0.035 0.000 2.461 114 G HA2 0.495 4.453 3.960 -0.002 0.000 0.323 114 G HA3 0.495 4.453 3.960 -0.002 0.000 0.323 114 G C -1.245 173.668 174.900 0.022 0.000 1.229 114 G CA -0.560 44.459 45.100 -0.136 0.000 0.941 114 G HN 0.491 nan 8.290 nan 0.000 0.477 115 Y N 1.743 121.991 120.300 -0.087 0.000 2.781 115 Y HA 0.116 4.665 4.550 -0.003 0.000 0.365 115 Y C 1.171 177.071 175.900 0.001 0.000 1.291 115 Y CA 0.033 58.114 58.100 -0.033 0.000 1.772 115 Y CB -0.542 37.892 38.460 -0.044 0.000 1.361 115 Y HN 0.819 nan 8.280 nan 0.000 0.484 116 H N 0.119 119.291 119.070 0.170 0.000 3.329 116 H HA 0.208 4.763 4.556 -0.002 0.000 0.234 116 H C 1.676 177.142 175.328 0.230 0.000 0.957 116 H CA 0.164 56.298 56.048 0.143 0.000 1.066 116 H CB 0.673 30.470 29.762 0.059 0.000 1.435 116 H HN 0.445 nan 8.280 nan 0.000 0.513 117 I N 1.403 122.155 120.570 0.304 0.000 2.193 117 I HA -0.090 4.078 4.170 -0.002 0.000 0.240 117 I C -0.894 175.393 176.117 0.285 0.000 1.084 117 I CA 0.709 62.150 61.300 0.234 0.000 1.365 117 I CB -1.149 36.931 38.000 0.135 0.000 1.064 117 I HN 0.140 nan 8.210 nan 0.000 0.410 118 P HA -0.210 nan 4.420 nan 0.000 0.219 118 P C 1.648 179.180 177.300 0.388 0.000 1.146 118 P CA 1.400 64.653 63.100 0.255 0.000 0.808 118 P CB -0.117 31.658 31.700 0.125 0.000 0.779 119 F N 1.095 121.206 119.950 0.268 0.000 2.075 119 F HA -0.151 4.374 4.527 -0.003 0.000 0.297 119 F C 2.164 178.211 175.800 0.411 0.000 1.113 119 F CA 1.719 59.905 58.000 0.311 0.000 1.218 119 F CB -0.943 38.241 39.000 0.306 0.000 0.984 119 F HN -0.131 nan 8.300 nan 0.000 0.472 120 A N -0.702 122.349 122.820 0.386 0.000 2.125 120 A HA -0.180 4.138 4.320 -0.002 0.000 0.219 120 A C 2.036 179.761 177.584 0.235 0.000 1.156 120 A CA 1.456 53.617 52.037 0.207 0.000 0.671 120 A CB -1.515 17.604 19.000 0.198 0.000 0.794 120 A HN 0.617 nan 8.150 nan 0.000 0.459 121 F N 0.268 120.304 119.950 0.143 0.000 2.317 121 F HA 0.261 4.786 4.527 -0.003 0.000 0.293 121 F C 2.282 178.134 175.800 0.086 0.000 1.085 121 F CA 0.771 58.838 58.000 0.111 0.000 1.390 121 F CB -0.179 38.891 39.000 0.116 0.000 1.077 121 F HN 0.194 nan 8.300 nan 0.000 0.517 122 A N -0.383 122.531 122.820 0.157 0.000 2.178 122 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 122 A C 1.752 179.210 177.584 -0.209 0.000 1.157 122 A CA 1.270 53.292 52.037 -0.024 0.000 0.689 122 A CB -1.413 17.575 19.000 -0.021 0.000 0.787 122 A HN 0.476 nan 8.150 nan 0.000 0.465 123 F N -0.538 119.287 119.950 -0.209 0.000 2.335 123 F HA 0.109 4.634 4.527 -0.002 0.000 0.296 123 F C 2.612 178.313 175.800 -0.166 0.000 1.091 123 F CA 0.755 58.654 58.000 -0.168 0.000 1.399 123 F CB -0.237 38.668 39.000 -0.159 0.000 1.067 123 F HN 0.247 nan 8.300 nan 0.000 0.520 124 A N 0.173 122.918 122.820 -0.125 0.000 1.898 124 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 124 A C 2.242 179.693 177.584 -0.222 0.000 1.181 124 A CA 1.364 53.273 52.037 -0.213 0.000 0.620 124 A CB -0.936 17.807 19.000 -0.429 0.000 0.819 124 A HN 0.364 nan 8.150 nan 0.000 0.442 125 I N -0.964 119.403 120.570 -0.339 0.000 2.252 125 I HA -0.213 3.956 4.170 -0.002 0.000 0.245 125 I C 2.368 178.504 176.117 0.032 0.000 1.102 125 I CA 1.052 62.266 61.300 -0.143 0.000 1.385 125 I CB -0.161 37.779 38.000 -0.100 0.000 1.064 125 I HN 0.353 nan 8.210 nan 0.000 0.414 126 L N 0.888 122.089 121.223 -0.036 0.000 2.127 126 L HA -0.208 4.131 4.340 -0.002 0.000 0.211 126 L C 2.421 179.330 176.870 0.064 0.000 1.089 126 L CA 2.025 56.864 54.840 -0.001 0.000 0.757 126 L CB -0.639 41.310 42.059 -0.183 0.000 0.899 126 L HN 0.207 nan 8.230 nan 0.000 0.434 127 A N -1.436 121.421 122.820 0.062 0.000 1.832 127 A HA -0.232 4.086 4.320 -0.002 0.000 0.214 127 A C 2.203 179.892 177.584 0.174 0.000 1.204 127 A CA 1.453 53.550 52.037 0.100 0.000 0.606 127 A CB -1.274 17.786 19.000 0.101 0.000 0.849 127 A HN 0.525 nan 8.150 nan 0.000 0.445 128 Y N 0.289 120.638 120.300 0.082 0.000 1.977 128 Y HA -0.303 4.246 4.550 -0.003 0.000 0.264 128 Y C 2.036 178.011 175.900 0.125 0.000 1.167 128 Y CA 2.309 60.495 58.100 0.143 0.000 1.102 128 Y CB -0.778 37.757 38.460 0.125 0.000 0.948 128 Y HN 0.194 nan 8.280 nan 0.000 0.489 129 L N 0.171 121.490 121.223 0.160 0.000 2.103 129 L HA -0.311 4.028 4.340 -0.002 0.000 0.215 129 L C 2.504 179.375 176.870 0.002 0.000 1.080 129 L CA 2.531 57.342 54.840 -0.048 0.000 0.764 129 L CB -1.420 40.634 42.059 -0.008 0.000 0.890 129 L HN 0.383 nan 8.230 nan 0.000 0.435 130 T N -0.100 114.606 114.554 0.253 0.000 2.652 130 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 130 T C 1.081 175.856 174.700 0.125 0.000 1.039 130 T CA 1.646 63.920 62.100 0.289 0.000 1.153 130 T CB -0.349 68.597 68.868 0.131 0.000 0.863 130 T HN 0.356 nan 8.240 nan 0.000 0.428 131 L N -0.112 121.153 121.223 0.070 0.000 2.990 131 L HA 0.641 4.979 4.340 -0.002 0.000 0.231 131 L C 0.281 177.077 176.870 -0.123 0.000 1.341 131 L CA -0.183 54.698 54.840 0.070 0.000 1.208 131 L CB 0.412 42.639 42.059 0.281 0.000 1.571 131 L HN -0.079 nan 8.230 nan 0.000 0.453 132 V N -0.041 119.722 119.914 -0.252 0.000 3.506 132 V HA 0.040 4.159 4.120 -0.002 0.000 0.192 132 V C 0.680 176.602 176.094 -0.286 0.000 1.522 132 V CA 0.607 62.693 62.300 -0.356 0.000 1.124 132 V CB 0.747 32.074 31.823 -0.827 0.000 1.112 132 V HN 0.501 nan 8.190 nan 0.000 0.532 133 L N -3.157 117.831 121.223 -0.392 0.000 3.184 133 L HA 0.611 4.950 4.340 -0.002 0.000 0.283 133 L C 0.844 177.402 176.870 -0.520 0.000 1.218 133 L CA 0.955 55.488 54.840 -0.511 0.000 1.028 133 L CB 0.645 42.429 42.059 -0.458 0.000 1.400 133 L HN 0.088 nan 8.230 nan 0.000 0.591 134 F N -0.504 119.346 119.950 -0.168 0.000 2.522 134 F HA 0.409 4.934 4.527 -0.003 0.000 0.275 134 F C 2.541 178.271 175.800 -0.117 0.000 0.890 134 F CA 0.444 58.374 58.000 -0.118 0.000 1.157 134 F CB -0.460 38.489 39.000 -0.085 0.000 1.117 134 F HN -0.065 nan 8.300 nan 0.000 0.787 135 R N 1.260 121.825 120.500 0.109 0.000 2.080 135 R HA -0.136 4.203 4.340 -0.002 0.000 0.236 135 R C -0.781 175.499 176.300 -0.034 0.000 1.137 135 R CA 2.141 58.265 56.100 0.040 0.000 0.943 135 R CB -1.609 28.736 30.300 0.076 0.000 0.846 135 R HN 0.168 nan 8.270 nan 0.000 0.431 136 P HA -0.129 nan 4.420 nan 0.000 0.211 136 P C 1.609 178.791 177.300 -0.197 0.000 1.179 136 P CA 1.395 64.393 63.100 -0.171 0.000 0.910 136 P CB -0.302 31.167 31.700 -0.385 0.000 0.785 137 V N 0.417 120.140 119.914 -0.318 0.000 2.363 137 V HA -0.295 3.823 4.120 -0.002 0.000 0.254 137 V C 2.823 178.923 176.094 0.010 0.000 1.074 137 V CA 2.207 64.425 62.300 -0.136 0.000 1.069 137 V CB -1.295 30.484 31.823 -0.073 0.000 0.659 137 V HN 0.121 nan 8.190 nan 0.000 0.455 138 M N 0.356 119.957 119.600 0.001 0.000 2.443 138 M HA -0.137 4.341 4.480 -0.002 0.000 0.267 138 M C 0.967 177.285 176.300 0.030 0.000 1.069 138 M CA 2.046 57.359 55.300 0.021 0.000 1.085 138 M CB -0.551 32.051 32.600 0.003 0.000 1.243 138 M HN 0.377 nan 8.290 nan 0.000 0.464 139 M N 0.043 119.639 119.600 -0.007 0.000 2.151 139 M HA 0.351 4.830 4.480 -0.002 0.000 0.349 139 M C 1.277 177.660 176.300 0.137 0.000 1.284 139 M CA 0.215 55.532 55.300 0.028 0.000 1.173 139 M CB -0.519 32.030 32.600 -0.084 0.000 1.469 139 M HN 0.456 nan 8.290 nan 0.000 0.439 140 G N 2.851 111.749 108.800 0.164 0.000 2.984 140 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.239 140 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.239 140 G C 0.810 175.909 174.900 0.332 0.000 1.090 140 G CA 1.151 46.392 45.100 0.235 0.000 0.731 140 G HN 1.059 nan 8.290 nan 0.000 0.659 141 A N -0.090 122.928 122.820 0.330 0.000 2.526 141 A HA 0.318 4.636 4.320 -0.002 0.000 0.287 141 A C -0.020 177.714 177.584 0.251 0.000 1.232 141 A CA -0.188 52.002 52.037 0.255 0.000 0.900 141 A CB -0.452 18.616 19.000 0.113 0.000 1.077 141 A HN 0.397 nan 8.150 nan 0.000 0.535 142 W N 2.706 123.955 121.300 -0.084 0.000 1.216 142 W HA 0.381 5.040 4.660 -0.002 0.000 0.512 142 W C 1.185 177.465 176.519 -0.398 0.000 0.575 142 W CA 0.786 57.989 57.345 -0.237 0.000 2.574 142 W CB -0.200 29.075 29.460 -0.308 0.000 1.070 142 W HN 0.761 nan 8.180 nan 0.000 0.266 143 G N -1.674 107.038 108.800 -0.145 0.000 2.597 143 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.196 143 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.196 143 G C 0.808 175.577 174.900 -0.219 0.000 1.176 143 G CA -0.087 44.864 45.100 -0.249 0.000 0.747 143 G HN 0.171 nan 8.290 nan 0.000 0.821 144 Y N 2.166 122.416 120.300 -0.083 0.000 2.651 144 Y HA 0.188 4.736 4.550 -0.003 0.000 0.293 144 Y C 2.419 178.245 175.900 -0.123 0.000 1.151 144 Y CA 0.149 58.242 58.100 -0.011 0.000 1.362 144 Y CB -0.339 38.148 38.460 0.045 0.000 0.973 144 Y HN 0.322 nan 8.280 nan 0.000 0.561 145 A N 0.478 123.198 122.820 -0.166 0.000 3.037 145 A HA 0.448 4.767 4.320 -0.002 0.000 0.177 145 A C -0.271 176.955 177.584 -0.597 0.000 2.075 145 A CA 0.522 52.372 52.037 -0.312 0.000 0.991 145 A CB -0.345 18.510 19.000 -0.242 0.000 1.893 145 A HN 0.295 nan 8.150 nan 0.000 0.828 146 F N -3.911 115.703 119.950 -0.559 0.000 2.641 146 F HA 0.706 5.231 4.527 -0.002 0.000 0.308 146 F C -3.549 172.033 175.800 -0.363 0.000 1.105 146 F CA -2.993 54.594 58.000 -0.688 0.000 0.964 146 F CB 1.035 39.443 39.000 -0.987 0.000 1.294 146 F HN 0.086 nan 8.300 nan 0.000 0.442 147 P HA 0.261 nan 4.420 nan 0.000 0.293 147 P C -1.464 175.818 177.300 -0.030 0.000 1.300 147 P CA -0.137 62.839 63.100 -0.206 0.000 0.792 147 P CB 0.300 31.663 31.700 -0.561 0.000 0.925 148 Y N 2.447 122.820 120.300 0.122 0.000 2.674 148 Y HA 0.488 5.037 4.550 -0.003 0.000 0.354 148 Y C 1.476 177.404 175.900 0.046 0.000 1.089 148 Y CA 0.305 58.466 58.100 0.100 0.000 1.444 148 Y CB -0.519 37.910 38.460 -0.052 0.000 1.187 148 Y HN 0.402 nan 8.280 nan 0.000 0.523 149 G N 2.372 111.261 108.800 0.148 0.000 2.768 149 G HA2 0.409 4.368 3.960 -0.002 0.000 0.297 149 G HA3 0.409 4.368 3.960 -0.002 0.000 0.297 149 G C 0.012 174.987 174.900 0.125 0.000 1.430 149 G CA -0.789 44.383 45.100 0.120 0.000 1.030 149 G HN 0.538 nan 8.290 nan 0.000 0.553 150 I N 0.173 120.818 120.570 0.125 0.000 2.034 150 I HA -0.148 4.020 4.170 -0.002 0.000 0.228 150 I C 2.187 178.451 176.117 0.244 0.000 1.041 150 I CA 1.411 62.797 61.300 0.143 0.000 1.321 150 I CB -0.078 37.964 38.000 0.070 0.000 1.062 150 I HN 0.659 nan 8.210 nan 0.000 0.389 151 W N 0.512 121.921 121.300 0.182 0.000 2.632 151 W HA -0.159 4.500 4.660 -0.003 0.000 0.248 151 W C 2.574 179.174 176.519 0.134 0.000 1.259 151 W CA 1.151 58.578 57.345 0.137 0.000 1.288 151 W CB -0.038 29.480 29.460 0.097 0.000 1.136 151 W HN 0.279 nan 8.180 nan 0.000 0.640 152 T N -2.176 112.586 114.554 0.347 0.000 3.022 152 T HA -0.106 4.242 4.350 -0.002 0.000 0.250 152 T C 1.717 176.561 174.700 0.240 0.000 1.060 152 T CA 0.976 63.235 62.100 0.266 0.000 1.013 152 T CB -0.275 68.712 68.868 0.198 0.000 0.982 152 T HN 0.334 nan 8.240 nan 0.000 0.508 153 H N 0.796 119.924 119.070 0.095 0.000 2.551 153 H HA 0.246 4.800 4.556 -0.002 0.000 0.266 153 H C 1.848 177.213 175.328 0.062 0.000 0.964 153 H CA 0.019 56.112 56.048 0.076 0.000 1.180 153 H CB -0.494 29.251 29.762 -0.029 0.000 1.408 153 H HN 0.338 nan 8.280 nan 0.000 0.563 154 L N 0.652 121.759 121.223 -0.193 0.000 2.109 154 L HA -0.104 4.234 4.340 -0.002 0.000 0.207 154 L C 2.184 179.038 176.870 -0.027 0.000 1.086 154 L CA 1.751 56.462 54.840 -0.214 0.000 0.760 154 L CB -0.612 41.362 42.059 -0.142 0.000 0.910 154 L HN 0.255 nan 8.230 nan 0.000 0.437 155 D N -0.366 120.091 120.400 0.096 0.000 2.117 155 D HA -0.264 4.374 4.640 -0.002 0.000 0.197 155 D C 1.974 178.356 176.300 0.137 0.000 0.987 155 D CA 1.189 55.268 54.000 0.132 0.000 0.829 155 D CB -0.118 40.789 40.800 0.179 0.000 0.961 155 D HN 0.331 nan 8.370 nan 0.000 0.460 156 W N 0.878 122.200 121.300 0.037 0.000 2.333 156 W HA -0.212 4.447 4.660 -0.002 0.000 0.316 156 W C 2.106 178.641 176.519 0.026 0.000 1.215 156 W CA 1.609 58.982 57.345 0.047 0.000 1.278 156 W CB -0.910 28.582 29.460 0.053 0.000 1.154 156 W HN -0.124 nan 8.180 nan 0.000 0.486 157 V N 1.789 121.415 119.914 -0.480 0.000 2.277 157 V HA -0.433 3.685 4.120 -0.002 0.000 0.253 157 V C 2.709 178.529 176.094 -0.457 0.000 1.067 157 V CA 3.082 64.946 62.300 -0.727 0.000 1.047 157 V CB -1.516 30.036 31.823 -0.451 0.000 0.649 157 V HN 0.483 nan 8.190 nan 0.000 0.447 158 S N 0.126 115.721 115.700 -0.175 0.000 2.348 158 S HA -0.186 4.283 4.470 -0.002 0.000 0.219 158 S C 1.638 176.316 174.600 0.131 0.000 1.033 158 S CA 1.583 59.816 58.200 0.055 0.000 0.974 158 S CB -0.977 62.334 63.200 0.184 0.000 0.868 158 S HN 0.721 nan 8.310 nan 0.000 0.459 159 N N 1.597 120.332 118.700 0.058 0.000 2.430 159 N HA -0.062 4.676 4.740 -0.002 0.000 0.186 159 N C 1.358 176.899 175.510 0.053 0.000 1.032 159 N CA 1.537 54.638 53.050 0.085 0.000 0.893 159 N CB -0.213 38.348 38.487 0.122 0.000 0.957 159 N HN 0.783 nan 8.380 nan 0.000 0.442 160 T N -3.957 110.557 114.554 -0.067 0.000 3.000 160 T HA 0.209 4.557 4.350 -0.002 0.000 0.248 160 T C 1.977 176.734 174.700 0.096 0.000 1.034 160 T CA 0.236 62.326 62.100 -0.017 0.000 1.060 160 T CB -0.174 68.660 68.868 -0.058 0.000 0.983 160 T HN 0.131 nan 8.240 nan 0.000 0.482 161 G N 1.271 110.041 108.800 -0.049 0.000 2.552 161 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.216 161 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.216 161 G C 1.113 176.217 174.900 0.340 0.000 1.240 161 G CA 0.707 45.838 45.100 0.050 0.000 0.796 161 G HN 0.557 nan 8.290 nan 0.000 0.568 162 Y N 1.564 121.955 120.300 0.150 0.000 2.639 162 Y HA -0.008 4.541 4.550 -0.003 0.000 0.297 162 Y C 3.092 179.004 175.900 0.021 0.000 1.151 162 Y CA 1.106 59.269 58.100 0.104 0.000 1.335 162 Y CB -0.630 37.852 38.460 0.037 0.000 0.994 162 Y HN 0.105 nan 8.280 nan 0.000 0.548 163 T N -1.114 113.454 114.554 0.024 0.000 2.929 163 T HA -0.200 4.148 4.350 -0.002 0.000 0.271 163 T C 0.540 175.013 174.700 -0.379 0.000 1.085 163 T CA 1.374 63.319 62.100 -0.259 0.000 1.125 163 T CB -0.379 68.152 68.868 -0.563 0.000 0.874 163 T HN 0.411 nan 8.240 nan 0.000 0.494 164 Y N 0.572 120.985 120.300 0.188 0.000 2.507 164 Y HA 0.486 5.035 4.550 -0.003 0.000 0.254 164 Y C 1.655 177.613 175.900 0.096 0.000 1.171 164 Y CA -0.380 57.778 58.100 0.096 0.000 1.238 164 Y CB -0.012 38.468 38.460 0.032 0.000 1.148 164 Y HN 0.326 nan 8.280 nan 0.000 0.525 165 G N 1.054 109.974 108.800 0.201 0.000 2.709 165 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.228 165 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.228 165 G C -0.705 174.274 174.900 0.132 0.000 1.215 165 G CA -0.332 44.854 45.100 0.143 0.000 1.003 165 G HN 0.248 nan 8.290 nan 0.000 0.584 166 N N 1.007 119.738 118.700 0.053 0.000 2.699 166 N HA 0.493 5.232 4.740 -0.002 0.000 0.232 166 N C 0.901 176.464 175.510 0.088 0.000 1.027 166 N CA -0.563 52.513 53.050 0.043 0.000 0.920 166 N CB 0.034 38.613 38.487 0.154 0.000 1.148 166 N HN 0.376 nan 8.380 nan 0.000 0.509 167 F N 2.206 122.086 119.950 -0.115 0.000 2.214 167 F HA -0.292 4.233 4.527 -0.003 0.000 0.302 167 F C 1.833 177.508 175.800 -0.209 0.000 1.063 167 F CA 1.656 59.611 58.000 -0.076 0.000 1.319 167 F CB -0.103 38.859 39.000 -0.062 0.000 1.046 167 F HN 0.709 nan 8.300 nan 0.000 0.505 168 H N -2.388 116.641 119.070 -0.068 0.000 2.267 168 H HA -0.304 4.251 4.556 -0.002 0.000 0.291 168 H C 2.050 177.279 175.328 -0.165 0.000 1.094 168 H CA 2.015 57.943 56.048 -0.200 0.000 1.227 168 H CB -0.561 29.161 29.762 -0.067 0.000 1.351 168 H HN 0.205 nan 8.280 nan 0.000 0.483 169 Y N 0.791 121.055 120.300 -0.061 0.000 2.315 169 Y HA -0.180 4.369 4.550 -0.002 0.000 0.288 169 Y C 1.181 176.730 175.900 -0.584 0.000 1.154 169 Y CA 0.825 58.822 58.100 -0.172 0.000 1.229 169 Y CB -0.794 37.666 38.460 -0.001 0.000 0.980 169 Y HN 0.276 nan 8.280 nan 0.000 0.540 170 N N 0.993 119.325 118.700 -0.613 0.000 2.412 170 N HA -0.061 4.677 4.740 -0.002 0.000 0.254 170 N C -2.103 172.834 175.510 -0.954 0.000 1.232 170 N CA -0.967 51.203 53.050 -1.465 0.000 0.880 170 N CB 0.985 38.632 38.487 -1.400 0.000 1.076 170 N HN -0.145 nan 8.380 nan 0.000 0.458 171 P HA -0.157 nan 4.420 nan 0.000 0.204 171 P C 0.865 177.965 177.300 -0.332 0.000 1.012 171 P CA 1.387 64.122 63.100 -0.609 0.000 0.835 171 P CB -0.278 31.068 31.700 -0.591 0.000 0.603 172 A N -0.882 121.780 122.820 -0.263 0.000 1.762 172 A HA -0.438 3.881 4.320 -0.002 0.000 0.285 172 A C 2.083 179.606 177.584 -0.103 0.000 2.926 172 A CA 3.198 55.146 52.037 -0.148 0.000 0.873 172 A CB -2.487 16.458 19.000 -0.092 0.000 0.820 172 A HN 0.482 nan 8.150 nan 0.000 0.524 173 H N -1.617 117.368 119.070 -0.141 0.000 2.286 173 H HA -0.292 4.262 4.556 -0.003 0.000 0.284 173 H C 2.286 177.537 175.328 -0.128 0.000 1.116 173 H CA 2.602 58.595 56.048 -0.092 0.000 1.175 173 H CB -0.211 29.529 29.762 -0.038 0.000 1.347 173 H HN 0.604 nan 8.280 nan 0.000 0.475 174 M N -0.287 119.314 119.600 0.002 0.000 2.115 174 M HA -0.208 4.270 4.480 -0.002 0.000 0.258 174 M C 2.628 178.880 176.300 -0.079 0.000 1.071 174 M CA 2.218 57.491 55.300 -0.044 0.000 1.100 174 M CB -0.335 32.252 32.600 -0.022 0.000 1.292 174 M HN 0.505 nan 8.290 nan 0.000 0.415 175 I N -1.762 118.713 120.570 -0.158 0.000 2.439 175 I HA -0.073 4.096 4.170 -0.002 0.000 0.251 175 I C 2.355 178.198 176.117 -0.456 0.000 1.139 175 I CA 1.440 62.561 61.300 -0.299 0.000 1.438 175 I CB -0.614 37.103 38.000 -0.471 0.000 1.085 175 I HN 0.160 nan 8.210 nan 0.000 0.427 176 A N 1.992 124.593 122.820 -0.364 0.000 1.930 176 A HA -0.065 4.253 4.320 -0.002 0.000 0.217 176 A C 2.307 179.854 177.584 -0.061 0.000 1.175 176 A CA 1.675 53.567 52.037 -0.242 0.000 0.627 176 A CB -0.879 18.078 19.000 -0.071 0.000 0.815 176 A HN 0.549 nan 8.150 nan 0.000 0.443 177 I N -0.737 119.802 120.570 -0.052 0.000 2.315 177 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 177 I C 2.719 178.746 176.117 -0.149 0.000 1.117 177 I CA 1.173 62.398 61.300 -0.124 0.000 1.404 177 I CB -0.193 37.650 38.000 -0.262 0.000 1.071 177 I HN 0.242 nan 8.210 nan 0.000 0.419 178 S N 0.440 116.129 115.700 -0.017 0.000 2.365 178 S HA -0.182 4.286 4.470 -0.002 0.000 0.225 178 S C 1.827 176.658 174.600 0.385 0.000 1.039 178 S CA 1.602 59.916 58.200 0.190 0.000 1.033 178 S CB -0.254 63.071 63.200 0.208 0.000 0.887 178 S HN 0.279 nan 8.310 nan 0.000 0.447 179 F N 0.185 120.151 119.950 0.026 0.000 2.186 179 F HA 0.094 4.619 4.527 -0.002 0.000 0.299 179 F C 1.930 177.764 175.800 0.056 0.000 1.090 179 F CA -0.127 57.888 58.000 0.025 0.000 1.307 179 F CB -1.132 37.861 39.000 -0.012 0.000 1.019 179 F HN 0.172 nan 8.300 nan 0.000 0.489 180 F N -0.580 119.501 119.950 0.219 0.000 2.134 180 F HA -0.219 4.307 4.527 -0.003 0.000 0.299 180 F C 2.327 178.280 175.800 0.254 0.000 1.097 180 F CA 1.028 59.120 58.000 0.154 0.000 1.264 180 F CB -0.819 38.202 39.000 0.035 0.000 1.001 180 F HN -0.158 nan 8.300 nan 0.000 0.479 181 F N 0.632 120.772 119.950 0.316 0.000 2.014 181 F HA -0.186 4.341 4.527 -0.000 0.000 0.295 181 F C 2.689 178.574 175.800 0.143 0.000 1.145 181 F CA 1.855 59.969 58.000 0.191 0.000 1.178 181 F CB -1.631 37.453 39.000 0.140 0.000 0.972 181 F HN -0.192 nan 8.300 nan 0.000 0.476 182 T N 0.534 115.292 114.554 0.340 0.000 2.896 182 T HA -0.267 4.082 4.350 -0.002 0.000 0.270 182 T C 1.925 176.685 174.700 0.101 0.000 1.104 182 T CA 1.293 63.485 62.100 0.153 0.000 1.115 182 T CB -0.609 68.299 68.868 0.066 0.000 0.843 182 T HN 0.333 nan 8.240 nan 0.000 0.523 183 N N 1.142 119.932 118.700 0.149 0.000 2.080 183 N HA -0.127 4.612 4.740 -0.002 0.000 0.189 183 N C 2.237 177.815 175.510 0.113 0.000 1.036 183 N CA 1.442 54.555 53.050 0.105 0.000 0.846 183 N CB -0.267 38.302 38.487 0.137 0.000 1.015 183 N HN 0.414 nan 8.380 nan 0.000 0.423 184 A N 1.942 124.855 122.820 0.156 0.000 1.873 184 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 184 A C 2.284 179.922 177.584 0.089 0.000 1.193 184 A CA 1.446 53.557 52.037 0.123 0.000 0.629 184 A CB -1.174 17.899 19.000 0.122 0.000 0.826 184 A HN 0.398 nan 8.150 nan 0.000 0.447 185 L N -0.255 121.015 121.223 0.078 0.000 1.997 185 L HA -0.278 4.060 4.340 -0.002 0.000 0.227 185 L C 2.756 179.668 176.870 0.070 0.000 1.087 185 L CA 2.770 57.648 54.840 0.064 0.000 0.797 185 L CB -1.068 41.020 42.059 0.050 0.000 0.902 185 L HN 0.462 nan 8.230 nan 0.000 0.441 186 A N -0.704 122.142 122.820 0.044 0.000 1.848 186 A HA -0.289 4.030 4.320 -0.002 0.000 0.217 186 A C 2.353 179.983 177.584 0.078 0.000 1.220 186 A CA 2.454 54.504 52.037 0.023 0.000 0.645 186 A CB -1.334 17.655 19.000 -0.019 0.000 0.842 186 A HN 0.541 nan 8.150 nan 0.000 0.451 187 L N -1.058 120.217 121.223 0.086 0.000 1.990 187 L HA -0.287 4.052 4.340 -0.002 0.000 0.213 187 L C 3.109 180.052 176.870 0.121 0.000 1.072 187 L CA 1.564 56.477 54.840 0.121 0.000 0.755 187 L CB -0.681 41.443 42.059 0.107 0.000 0.889 187 L HN 0.549 nan 8.230 nan 0.000 0.432 188 A N -0.007 122.873 122.820 0.099 0.000 1.894 188 A HA -0.296 4.022 4.320 -0.002 0.000 0.220 188 A C 2.087 179.740 177.584 0.115 0.000 1.237 188 A CA 2.134 54.224 52.037 0.089 0.000 0.660 188 A CB -0.957 18.090 19.000 0.078 0.000 0.835 188 A HN 0.387 nan 8.150 nan 0.000 0.461 189 L N -1.268 120.052 121.223 0.161 0.000 1.970 189 L HA -0.199 4.139 4.340 -0.002 0.000 0.212 189 L C 2.512 179.543 176.870 0.270 0.000 1.071 189 L CA 2.608 57.603 54.840 0.258 0.000 0.751 189 L CB -1.904 40.375 42.059 0.367 0.000 0.889 189 L HN 0.694 nan 8.230 nan 0.000 0.432 190 H N -0.022 119.100 119.070 0.086 0.000 2.489 190 H HA -0.079 4.475 4.556 -0.003 0.000 0.293 190 H C 2.011 177.362 175.328 0.039 0.000 1.066 190 H CA 1.188 57.256 56.048 0.034 0.000 1.305 190 H CB -0.185 29.552 29.762 -0.041 0.000 1.386 190 H HN 0.291 nan 8.280 nan 0.000 0.551 191 G N -0.963 107.863 108.800 0.044 0.000 2.448 191 G HA2 -0.054 3.904 3.960 -0.002 0.000 0.218 191 G HA3 -0.054 3.904 3.960 -0.002 0.000 0.218 191 G C 1.716 176.595 174.900 -0.035 0.000 1.135 191 G CA 0.602 45.682 45.100 -0.033 0.000 0.784 191 G HN 0.553 nan 8.290 nan 0.000 0.543 192 A N 0.555 123.377 122.820 0.004 0.000 1.920 192 A HA 0.330 4.649 4.320 -0.002 0.000 0.209 192 A C 2.166 179.725 177.584 -0.042 0.000 1.229 192 A CA 0.692 52.714 52.037 -0.025 0.000 0.671 192 A CB -0.538 18.449 19.000 -0.021 0.000 0.886 192 A HN 0.256 nan 8.150 nan 0.000 0.461 193 L N 0.994 122.229 121.223 0.021 0.000 2.198 193 L HA -0.228 4.111 4.340 -0.002 0.000 0.218 193 L C 2.254 179.136 176.870 0.020 0.000 1.084 193 L CA 3.060 57.933 54.840 0.056 0.000 0.779 193 L CB -0.683 41.551 42.059 0.292 0.000 0.890 193 L HN 0.490 nan 8.230 nan 0.000 0.439 194 V N -3.681 116.225 119.914 -0.014 0.000 2.922 194 V HA -0.015 4.104 4.120 -0.002 0.000 0.242 194 V C 2.421 178.492 176.094 -0.038 0.000 1.094 194 V CA 0.529 62.820 62.300 -0.015 0.000 1.106 194 V CB -0.209 31.598 31.823 -0.027 0.000 0.799 194 V HN 0.315 nan 8.190 nan 0.000 0.474 195 L N 2.352 123.542 121.223 -0.055 0.000 2.265 195 L HA -0.073 4.265 4.340 -0.002 0.000 0.215 195 L C 2.954 179.789 176.870 -0.058 0.000 1.117 195 L CA 1.721 56.531 54.840 -0.050 0.000 0.782 195 L CB -0.771 41.259 42.059 -0.048 0.000 0.914 195 L HN 0.634 nan 8.230 nan 0.000 0.441 196 S N 0.177 115.829 115.700 -0.080 0.000 2.357 196 S HA -0.103 4.366 4.470 -0.002 0.000 0.221 196 S C 2.162 176.703 174.600 -0.097 0.000 1.031 196 S CA 0.683 58.816 58.200 -0.112 0.000 0.982 196 S CB -0.373 62.713 63.200 -0.191 0.000 0.853 196 S HN 0.339 nan 8.310 nan 0.000 0.458 197 A N 2.844 125.620 122.820 -0.074 0.000 1.821 197 A HA 0.377 4.695 4.320 -0.002 0.000 0.215 197 A C 2.641 180.198 177.584 -0.046 0.000 1.214 197 A CA 1.847 53.853 52.037 -0.052 0.000 0.608 197 A CB -1.773 17.227 19.000 -0.000 0.000 0.862 197 A HN 1.007 nan 8.150 nan 0.000 0.448 198 A N -0.312 122.491 122.820 -0.027 0.000 2.023 198 A HA -0.197 4.121 4.320 -0.002 0.000 0.223 198 A C 0.913 178.479 177.584 -0.031 0.000 1.180 198 A CA 1.718 53.742 52.037 -0.022 0.000 0.659 198 A CB -0.610 18.381 19.000 -0.016 0.000 0.817 198 A HN 0.651 nan 8.150 nan 0.000 0.466 199 N N 0.089 118.765 118.700 -0.041 0.000 2.617 199 N HA 0.311 5.050 4.740 -0.002 0.000 0.263 199 N C -3.166 172.311 175.510 -0.054 0.000 1.074 199 N CA -0.966 52.060 53.050 -0.041 0.000 0.841 199 N CB 2.211 40.677 38.487 -0.035 0.000 1.221 199 N HN 0.313 nan 8.380 nan 0.000 0.529 200 P HA 0.231 nan 4.420 nan 0.000 0.284 200 P C -0.235 177.034 177.300 -0.052 0.000 1.287 200 P CA -0.435 62.624 63.100 -0.068 0.000 0.824 200 P CB 1.605 33.255 31.700 -0.083 0.000 1.180 201 E N 0.331 120.502 120.200 -0.048 0.000 2.437 201 E HA -0.031 4.318 4.350 -0.002 0.000 0.263 201 E C 0.245 176.827 176.600 -0.031 0.000 1.030 201 E CA 0.281 56.660 56.400 -0.035 0.000 0.934 201 E CB 0.181 29.864 29.700 -0.029 0.000 0.943 201 E HN 0.381 nan 8.360 nan 0.000 0.444 202 K N -0.078 120.307 120.400 -0.024 0.000 2.585 202 K HA -0.178 4.141 4.320 -0.002 0.000 0.267 202 K C 0.860 177.447 176.600 -0.020 0.000 1.013 202 K CA 0.865 57.140 56.287 -0.020 0.000 1.063 202 K CB -0.630 31.861 32.500 -0.015 0.000 0.784 202 K HN 0.715 nan 8.250 nan 0.000 0.472 203 G N 0.725 109.515 108.800 -0.017 0.000 2.425 203 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.298 203 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.298 203 G C -0.002 174.886 174.900 -0.019 0.000 0.837 203 G CA 1.153 46.243 45.100 -0.016 0.000 0.961 203 G HN 0.755 nan 8.290 nan 0.000 0.496 204 K N -0.772 119.613 120.400 -0.026 0.000 2.450 204 K HA 0.608 4.926 4.320 -0.002 0.000 0.248 204 K C 0.230 176.808 176.600 -0.037 0.000 1.056 204 K CA -0.774 55.493 56.287 -0.033 0.000 0.974 204 K CB 0.556 33.030 32.500 -0.043 0.000 1.334 204 K HN 0.036 nan 8.250 nan 0.000 0.516 205 E N 0.811 120.981 120.200 -0.050 0.000 2.277 205 E HA 0.163 4.512 4.350 -0.002 0.000 0.274 205 E C -0.523 176.034 176.600 -0.072 0.000 1.022 205 E CA -0.265 56.104 56.400 -0.051 0.000 0.853 205 E CB 0.809 30.482 29.700 -0.046 0.000 1.086 205 E HN 0.509 nan 8.360 nan 0.000 0.397 206 M N 3.129 122.701 119.600 -0.048 0.000 3.139 206 M HA -0.005 4.474 4.480 -0.002 0.000 0.266 206 M C -0.497 175.765 176.300 -0.064 0.000 1.598 206 M CA -0.131 55.142 55.300 -0.045 0.000 1.645 206 M CB -0.304 32.286 32.600 -0.016 0.000 1.395 206 M HN 0.203 nan 8.290 nan 0.000 0.504 207 R N 2.549 122.964 120.500 -0.142 0.000 2.504 207 R HA -0.050 4.289 4.340 -0.002 0.000 0.302 207 R C 0.266 176.564 176.300 -0.004 0.000 0.893 207 R CA 0.562 56.509 56.100 -0.256 0.000 1.138 207 R CB -0.388 29.711 30.300 -0.334 0.000 0.880 207 R HN 0.615 nan 8.270 nan 0.000 0.415 208 T N 1.909 116.587 114.554 0.207 0.000 2.862 208 T HA 0.328 4.677 4.350 -0.002 0.000 0.276 208 T C -1.486 173.361 174.700 0.244 0.000 0.974 208 T CA -1.895 60.346 62.100 0.234 0.000 0.966 208 T CB 1.065 70.049 68.868 0.194 0.000 1.072 208 T HN 0.225 nan 8.240 nan 0.000 0.538 209 P HA -0.264 nan 4.420 nan 0.000 0.224 209 P C 1.416 178.752 177.300 0.060 0.000 1.153 209 P CA 1.526 64.680 63.100 0.090 0.000 0.947 209 P CB -0.093 31.641 31.700 0.056 0.000 0.790 210 D N -2.026 118.359 120.400 -0.025 0.000 2.157 210 D HA -0.231 4.408 4.640 -0.002 0.000 0.191 210 D C 1.816 178.036 176.300 -0.134 0.000 1.004 210 D CA 1.288 55.206 54.000 -0.137 0.000 0.854 210 D CB -0.532 40.098 40.800 -0.284 0.000 0.936 210 D HN 0.387 nan 8.370 nan 0.000 0.446 211 H N 0.686 119.793 119.070 0.062 0.000 2.353 211 H HA -0.064 4.490 4.556 -0.003 0.000 0.300 211 H C 2.161 177.569 175.328 0.132 0.000 1.090 211 H CA 0.993 57.091 56.048 0.082 0.000 1.327 211 H CB -0.141 29.654 29.762 0.055 0.000 1.383 211 H HN 0.405 nan 8.280 nan 0.000 0.508 212 E N 0.711 121.050 120.200 0.232 0.000 2.021 212 E HA -0.181 4.168 4.350 -0.002 0.000 0.200 212 E C 1.940 178.706 176.600 0.278 0.000 1.015 212 E CA 1.157 57.702 56.400 0.241 0.000 0.824 212 E CB -0.034 29.777 29.700 0.186 0.000 0.762 212 E HN 0.337 nan 8.360 nan 0.000 0.454 213 D N -0.362 120.138 120.400 0.166 0.000 2.271 213 D HA -0.107 4.532 4.640 -0.002 0.000 0.207 213 D C 1.744 178.109 176.300 0.109 0.000 0.983 213 D CA 1.136 55.204 54.000 0.114 0.000 0.878 213 D CB -0.006 40.812 40.800 0.031 0.000 0.920 213 D HN 0.185 nan 8.370 nan 0.000 0.479 214 T N -0.206 114.417 114.554 0.115 0.000 2.837 214 T HA -0.054 4.295 4.350 -0.002 0.000 0.242 214 T C 1.622 176.402 174.700 0.134 0.000 1.044 214 T CA 0.275 62.426 62.100 0.085 0.000 1.202 214 T CB -0.795 68.107 68.868 0.056 0.000 0.905 214 T HN 0.071 nan 8.240 nan 0.000 0.413 215 F N 1.646 121.627 119.950 0.052 0.000 2.080 215 F HA -0.370 4.154 4.527 -0.006 0.000 0.289 215 F C 1.828 177.596 175.800 -0.054 0.000 1.101 215 F CA 1.761 59.755 58.000 -0.010 0.000 1.267 215 F CB -0.879 38.100 39.000 -0.036 0.000 0.943 215 F HN 0.098 nan 8.300 nan 0.000 0.508 216 F N 0.494 120.490 119.950 0.078 0.000 2.095 216 F HA -0.181 4.348 4.527 0.003 0.000 0.298 216 F C 2.683 178.439 175.800 -0.073 0.000 1.104 216 F CA 2.151 60.137 58.000 -0.022 0.000 1.232 216 F CB -0.763 38.316 39.000 0.133 0.000 0.987 216 F HN -0.088 nan 8.300 nan 0.000 0.475 217 R N -0.341 120.245 120.500 0.143 0.000 2.083 217 R HA -0.203 4.135 4.340 -0.002 0.000 0.237 217 R C 1.537 177.822 176.300 -0.024 0.000 1.137 217 R CA 1.687 57.821 56.100 0.056 0.000 0.951 217 R CB -0.708 29.598 30.300 0.011 0.000 0.851 217 R HN 0.141 nan 8.270 nan 0.000 0.434 218 D N -0.091 120.256 120.400 -0.088 0.000 2.371 218 D HA -0.052 4.587 4.640 -0.002 0.000 0.234 218 D C 0.963 177.104 176.300 -0.264 0.000 1.049 218 D CA 0.426 54.338 54.000 -0.147 0.000 0.907 218 D CB 0.368 41.096 40.800 -0.121 0.000 0.891 218 D HN 0.061 nan 8.370 nan 0.000 0.531 219 L N -1.737 119.304 121.223 -0.304 0.000 2.932 219 L HA 0.153 4.492 4.340 -0.002 0.000 0.168 219 L C 1.740 178.525 176.870 -0.143 0.000 1.125 219 L CA 0.243 54.879 54.840 -0.341 0.000 0.868 219 L CB -0.305 41.337 42.059 -0.695 0.000 1.496 219 L HN -0.195 nan 8.230 nan 0.000 0.519 220 V N 0.653 120.543 119.914 -0.041 0.000 2.719 220 V HA 0.238 4.356 4.120 -0.002 0.000 0.252 220 V C 1.475 177.619 176.094 0.083 0.000 1.065 220 V CA 1.267 63.613 62.300 0.077 0.000 1.086 220 V CB -0.705 31.263 31.823 0.241 0.000 0.700 220 V HN 0.770 nan 8.190 nan 0.000 0.467 221 G N -1.050 107.800 108.800 0.083 0.000 2.164 221 G HA2 -0.268 3.690 3.960 -0.002 0.000 0.212 221 G HA3 -0.268 3.690 3.960 -0.002 0.000 0.212 221 G C -0.347 174.667 174.900 0.190 0.000 1.031 221 G CA 0.215 45.366 45.100 0.085 0.000 0.730 221 G HN 0.580 nan 8.290 nan 0.000 0.501 222 Y N -0.683 119.643 120.300 0.042 0.000 2.661 222 Y HA 0.509 5.056 4.550 -0.004 0.000 0.339 222 Y C -0.704 175.241 175.900 0.076 0.000 1.186 222 Y CA -0.316 57.806 58.100 0.037 0.000 1.137 222 Y CB 1.326 39.792 38.460 0.010 0.000 1.354 222 Y HN 1.105 nan 8.280 nan 0.000 0.469 223 S N 3.408 119.179 115.700 0.119 0.000 2.562 223 S HA 0.484 4.953 4.470 -0.002 0.000 0.274 223 S C -0.737 173.856 174.600 -0.011 0.000 1.160 223 S CA -0.764 57.498 58.200 0.103 0.000 0.933 223 S CB 0.502 63.773 63.200 0.118 0.000 1.100 223 S HN 0.711 nan 8.310 nan 0.000 0.468 224 I N 1.701 122.293 120.570 0.037 0.000 3.826 224 I HA 0.531 4.699 4.170 -0.002 0.000 0.319 224 I C 1.290 177.379 176.117 -0.047 0.000 1.394 224 I CA -0.042 61.277 61.300 0.031 0.000 1.197 224 I CB -1.388 36.665 38.000 0.088 0.000 1.096 224 I HN 1.152 nan 8.210 nan 0.000 0.409 225 G N 2.396 111.161 108.800 -0.058 0.000 2.642 225 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.231 225 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.231 225 G C 0.592 175.461 174.900 -0.052 0.000 1.338 225 G CA 0.253 45.328 45.100 -0.042 0.000 0.883 225 G HN 0.436 nan 8.290 nan 0.000 0.570 226 T N -2.175 112.367 114.554 -0.019 0.000 3.040 226 T HA 0.320 4.668 4.350 -0.002 0.000 0.252 226 T C 2.352 177.074 174.700 0.037 0.000 1.064 226 T CA 1.843 63.941 62.100 -0.002 0.000 1.110 226 T CB 0.085 68.993 68.868 0.066 0.000 0.921 226 T HN 1.244 nan 8.240 nan 0.000 0.480 227 L N 2.070 123.315 121.223 0.037 0.000 2.209 227 L HA 0.485 4.823 4.340 -0.002 0.000 0.207 227 L C 2.492 179.369 176.870 0.011 0.000 1.094 227 L CA 1.623 56.502 54.840 0.065 0.000 0.790 227 L CB -1.231 40.850 42.059 0.036 0.000 0.932 227 L HN 0.322 nan 8.230 nan 0.000 0.447 228 G N 0.448 109.227 108.800 -0.035 0.000 2.529 228 G HA2 -0.314 3.644 3.960 -0.002 0.000 0.219 228 G HA3 -0.314 3.644 3.960 -0.002 0.000 0.219 228 G C 1.619 176.448 174.900 -0.117 0.000 1.177 228 G CA 1.144 46.206 45.100 -0.062 0.000 0.773 228 G HN 0.402 nan 8.290 nan 0.000 0.573 229 I N 0.322 120.757 120.570 -0.225 0.000 2.617 229 I HA -0.021 4.147 4.170 -0.002 0.000 0.256 229 I C 2.051 178.003 176.117 -0.275 0.000 1.167 229 I CA 0.989 62.093 61.300 -0.327 0.000 1.469 229 I CB -0.508 37.167 38.000 -0.541 0.000 1.098 229 I HN 0.293 nan 8.210 nan 0.000 0.436 230 H N -0.210 118.752 119.070 -0.181 0.000 2.555 230 H HA 0.050 4.605 4.556 -0.002 0.000 0.269 230 H C 2.063 177.339 175.328 -0.086 0.000 0.988 230 H CA 0.309 56.294 56.048 -0.105 0.000 1.178 230 H CB 0.300 30.032 29.762 -0.050 0.000 1.373 230 H HN 0.239 nan 8.280 nan 0.000 0.588 231 R N -0.088 120.413 120.500 0.002 0.000 2.052 231 R HA -0.053 4.285 4.340 -0.002 0.000 0.226 231 R C 1.956 178.223 176.300 -0.055 0.000 1.145 231 R CA 0.668 56.749 56.100 -0.031 0.000 0.952 231 R CB -0.525 29.753 30.300 -0.037 0.000 0.847 231 R HN 0.180 nan 8.270 nan 0.000 0.431 232 L N 1.158 122.334 121.223 -0.079 0.000 2.089 232 L HA -0.187 4.151 4.340 -0.002 0.000 0.213 232 L C 2.366 179.189 176.870 -0.078 0.000 1.079 232 L CA 2.001 56.782 54.840 -0.098 0.000 0.758 232 L CB -0.917 41.066 42.059 -0.128 0.000 0.891 232 L HN 0.378 nan 8.230 nan 0.000 0.433 233 G N -0.550 108.220 108.800 -0.049 0.000 2.663 233 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.222 233 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.222 233 G C 1.367 176.253 174.900 -0.024 0.000 1.146 233 G CA 1.811 46.905 45.100 -0.010 0.000 0.764 233 G HN 0.445 nan 8.290 nan 0.000 0.608 234 L N -0.905 120.290 121.223 -0.046 0.000 2.046 234 L HA 0.250 4.588 4.340 -0.002 0.000 0.203 234 L C 2.617 179.431 176.870 -0.093 0.000 1.111 234 L CA 0.168 54.969 54.840 -0.066 0.000 0.769 234 L CB -1.115 40.906 42.059 -0.063 0.000 0.914 234 L HN 0.122 nan 8.230 nan 0.000 0.448 235 L N -0.226 120.942 121.223 -0.091 0.000 2.125 235 L HA -0.357 3.981 4.340 -0.002 0.000 0.234 235 L C 2.580 179.397 176.870 -0.088 0.000 1.110 235 L CA 1.812 56.597 54.840 -0.092 0.000 0.832 235 L CB -0.491 41.519 42.059 -0.082 0.000 0.922 235 L HN 0.230 nan 8.230 nan 0.000 0.449 236 L N -0.792 120.357 121.223 -0.122 0.000 1.932 236 L HA -0.260 4.079 4.340 -0.002 0.000 0.217 236 L C 2.850 179.691 176.870 -0.048 0.000 1.077 236 L CA 2.351 57.093 54.840 -0.164 0.000 0.765 236 L CB -0.860 41.105 42.059 -0.157 0.000 0.888 236 L HN 0.604 nan 8.230 nan 0.000 0.433 237 S N -0.945 114.716 115.700 -0.063 0.000 2.359 237 S HA -0.259 4.209 4.470 -0.002 0.000 0.224 237 S C 2.167 176.679 174.600 -0.147 0.000 1.035 237 S CA 1.747 59.881 58.200 -0.110 0.000 1.018 237 S CB -1.144 62.012 63.200 -0.073 0.000 0.876 237 S HN 0.428 nan 8.310 nan 0.000 0.448 238 L N 1.320 122.461 121.223 -0.137 0.000 2.017 238 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 238 L C 2.599 179.376 176.870 -0.154 0.000 1.073 238 L CA 1.899 56.601 54.840 -0.229 0.000 0.745 238 L CB -0.641 41.190 42.059 -0.380 0.000 0.894 238 L HN 0.342 nan 8.230 nan 0.000 0.432 239 S N -0.059 115.623 115.700 -0.030 0.000 2.400 239 S HA -0.198 4.271 4.470 -0.002 0.000 0.232 239 S C 2.024 176.801 174.600 0.295 0.000 1.025 239 S CA 1.012 59.310 58.200 0.162 0.000 0.993 239 S CB -0.471 62.964 63.200 0.392 0.000 0.808 239 S HN 0.663 nan 8.310 nan 0.000 0.478 240 A N 1.478 124.433 122.820 0.224 0.000 1.851 240 A HA -0.099 4.220 4.320 -0.002 0.000 0.216 240 A C 2.349 179.917 177.584 -0.028 0.000 1.195 240 A CA 1.888 53.937 52.037 0.020 0.000 0.622 240 A CB -1.173 17.638 19.000 -0.315 0.000 0.831 240 A HN 0.340 nan 8.150 nan 0.000 0.444 241 V N -0.695 119.156 119.914 -0.104 0.000 2.324 241 V HA -0.302 3.817 4.120 -0.002 0.000 0.250 241 V C 2.258 178.431 176.094 0.132 0.000 1.060 241 V CA 2.379 64.686 62.300 0.011 0.000 1.042 241 V CB -1.190 30.644 31.823 0.019 0.000 0.650 241 V HN 0.619 nan 8.190 nan 0.000 0.450 242 F N 0.692 120.670 119.950 0.048 0.000 1.988 242 F HA -0.228 4.298 4.527 -0.003 0.000 0.296 242 F C 2.136 177.916 175.800 -0.034 0.000 1.178 242 F CA 1.837 59.862 58.000 0.042 0.000 1.174 242 F CB -0.840 38.153 39.000 -0.013 0.000 0.963 242 F HN 0.111 nan 8.300 nan 0.000 0.489 243 F N 0.862 121.030 119.950 0.362 0.000 2.141 243 F HA -0.292 4.233 4.527 -0.002 0.000 0.300 243 F C 2.984 178.732 175.800 -0.087 0.000 1.079 243 F CA 1.839 59.897 58.000 0.096 0.000 1.264 243 F CB -1.553 37.386 39.000 -0.102 0.000 1.011 243 F HN 0.119 nan 8.300 nan 0.000 0.487 244 S N -0.563 115.205 115.700 0.114 0.000 2.351 244 S HA -0.232 4.237 4.470 -0.002 0.000 0.220 244 S C 2.359 176.939 174.600 -0.033 0.000 1.035 244 S CA 1.295 59.517 58.200 0.036 0.000 1.031 244 S CB -0.734 62.524 63.200 0.096 0.000 0.928 244 S HN 0.378 nan 8.310 nan 0.000 0.433 245 A N 0.916 123.697 122.820 -0.065 0.000 2.032 245 A HA -0.086 4.233 4.320 -0.002 0.000 0.221 245 A C 2.132 179.626 177.584 -0.150 0.000 1.165 245 A CA 1.326 53.299 52.037 -0.107 0.000 0.645 245 A CB -0.712 18.193 19.000 -0.159 0.000 0.807 245 A HN 0.564 nan 8.150 nan 0.000 0.453 246 L N -1.314 119.798 121.223 -0.186 0.000 2.046 246 L HA -0.234 4.105 4.340 -0.002 0.000 0.208 246 L C 2.707 179.532 176.870 -0.076 0.000 1.077 246 L CA 1.329 56.079 54.840 -0.151 0.000 0.747 246 L CB -0.502 41.510 42.059 -0.077 0.000 0.896 246 L HN 0.617 nan 8.230 nan 0.000 0.432 247 C N -0.382 118.884 119.300 -0.058 0.000 2.396 247 C HA -0.281 4.178 4.460 -0.002 0.000 0.279 247 C C 2.620 177.635 174.990 0.042 0.000 1.229 247 C CA 1.635 60.628 59.018 -0.041 0.000 1.801 247 C CB -0.357 27.305 27.740 -0.131 0.000 2.050 247 C HN 0.504 nan 8.230 nan 0.000 0.491 248 M N -1.203 118.409 119.600 0.021 0.000 2.962 248 M HA 0.257 4.735 4.480 -0.002 0.000 0.242 248 M C 1.808 178.136 176.300 0.048 0.000 1.396 248 M CA 0.840 56.188 55.300 0.080 0.000 1.287 248 M CB -0.685 31.980 32.600 0.107 0.000 1.168 248 M HN 0.260 nan 8.290 nan 0.000 0.557 249 I N 0.608 121.183 120.570 0.007 0.000 2.358 249 I HA -0.361 3.808 4.170 -0.002 0.000 0.257 249 I C 2.076 178.165 176.117 -0.048 0.000 1.123 249 I CA 1.532 62.818 61.300 -0.024 0.000 1.393 249 I CB -0.029 37.921 38.000 -0.083 0.000 1.073 249 I HN 0.418 nan 8.210 nan 0.000 0.437 250 I N -0.047 120.492 120.570 -0.051 0.000 2.188 250 I HA -0.295 3.873 4.170 -0.002 0.000 0.237 250 I C 2.564 178.638 176.117 -0.072 0.000 1.073 250 I CA 1.845 63.102 61.300 -0.071 0.000 1.359 250 I CB -0.543 37.413 38.000 -0.075 0.000 1.083 250 I HN 0.409 nan 8.210 nan 0.000 0.412 251 T N -0.527 114.018 114.554 -0.016 0.000 2.668 251 T HA -0.287 4.062 4.350 -0.002 0.000 0.265 251 T C 1.974 176.570 174.700 -0.173 0.000 1.041 251 T CA 1.769 63.811 62.100 -0.095 0.000 1.160 251 T CB -2.142 66.619 68.868 -0.179 0.000 0.857 251 T HN 0.555 nan 8.240 nan 0.000 0.455 252 G N 0.917 109.674 108.800 -0.072 0.000 2.440 252 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.218 252 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.218 252 G C 1.621 176.457 174.900 -0.107 0.000 1.154 252 G CA 1.654 46.740 45.100 -0.023 0.000 0.767 252 G HN 0.644 nan 8.290 nan 0.000 0.552 253 T N -0.011 114.427 114.554 -0.192 0.000 3.151 253 T HA 0.213 4.561 4.350 -0.002 0.000 0.239 253 T C 2.362 176.704 174.700 -0.596 0.000 0.979 253 T CA 0.003 61.926 62.100 -0.294 0.000 1.194 253 T CB -0.076 68.740 68.868 -0.088 0.000 0.982 253 T HN 0.114 nan 8.240 nan 0.000 0.428 254 I N 0.212 120.568 120.570 -0.356 0.000 2.423 254 I HA -0.053 4.115 4.170 -0.002 0.000 0.254 254 I C 0.606 176.509 176.117 -0.357 0.000 1.151 254 I CA 1.006 62.126 61.300 -0.300 0.000 1.421 254 I CB 0.159 38.045 38.000 -0.189 0.000 1.079 254 I HN 0.407 nan 8.210 nan 0.000 0.431 255 W N 0.391 121.230 121.300 -0.768 0.000 3.089 255 W HA 0.183 4.842 4.660 -0.002 0.000 0.333 255 W C -1.139 174.920 176.519 -0.767 0.000 1.053 255 W CA -0.855 56.026 57.345 -0.773 0.000 1.257 255 W CB 0.812 29.815 29.460 -0.763 0.000 1.281 255 W HN -0.138 nan 8.180 nan 0.000 0.427 256 F N 2.083 121.702 119.950 -0.552 0.000 2.148 256 F HA 0.035 4.561 4.527 -0.002 0.000 0.285 256 F C 1.453 176.919 175.800 -0.557 0.000 1.092 256 F CA 0.864 58.606 58.000 -0.431 0.000 1.218 256 F CB -0.897 37.950 39.000 -0.255 0.000 1.059 256 F HN 0.215 nan 8.300 nan 0.000 0.490 257 D N 0.823 120.911 120.400 -0.520 0.000 2.399 257 D HA 0.012 4.651 4.640 -0.002 0.000 0.241 257 D C -0.102 175.840 176.300 -0.597 0.000 1.133 257 D CA -0.363 53.354 54.000 -0.472 0.000 0.890 257 D CB 0.261 40.841 40.800 -0.367 0.000 1.201 257 D HN 0.198 nan 8.370 nan 0.000 0.432 258 Q N 0.968 120.651 119.800 -0.196 0.000 3.322 258 Q HA -0.197 4.142 4.340 -0.002 0.000 0.397 258 Q C -0.631 175.459 176.000 0.149 0.000 1.138 258 Q CA 0.588 56.391 55.803 0.000 0.000 1.076 258 Q CB 0.308 29.059 28.738 0.022 0.000 1.246 258 Q HN 0.552 nan 8.270 nan 0.000 0.551 259 W N 2.531 124.018 121.300 0.312 0.000 1.673 259 W HA 0.133 4.792 4.660 -0.002 0.000 0.369 259 W C 1.661 178.288 176.519 0.181 0.000 1.661 259 W CA 0.176 57.740 57.345 0.364 0.000 1.821 259 W CB 0.366 29.871 29.460 0.075 0.000 1.427 259 W HN 0.567 nan 8.180 nan 0.000 0.755 260 V N -1.411 118.784 119.914 0.469 0.000 0.647 260 V HA -0.390 3.729 4.120 -0.002 0.000 0.077 260 V C 0.282 176.573 176.094 0.328 0.000 2.746 260 V CA 1.849 64.286 62.300 0.229 0.000 3.720 260 V CB -1.728 30.012 31.823 -0.140 0.000 1.185 260 V HN 0.689 nan 8.190 nan 0.000 1.153 261 D N -1.460 119.218 120.400 0.464 0.000 2.367 261 D HA 0.076 4.714 4.640 -0.002 0.000 0.207 261 D C 1.155 177.842 176.300 0.644 0.000 1.034 261 D CA 0.654 54.942 54.000 0.479 0.000 0.861 261 D CB 0.041 41.098 40.800 0.428 0.000 0.943 261 D HN 0.740 nan 8.370 nan 0.000 0.515 262 W N 0.610 122.164 121.300 0.424 0.000 2.418 262 W HA -0.102 4.557 4.660 -0.003 0.000 0.319 262 W C 1.090 177.966 176.519 0.595 0.000 1.183 262 W CA 0.658 58.108 57.345 0.176 0.000 1.327 262 W CB -0.759 28.573 29.460 -0.214 0.000 1.163 262 W HN -0.026 nan 8.180 nan 0.000 0.479 263 W N 1.695 122.937 121.300 -0.097 0.000 2.596 263 W HA -0.158 4.500 4.660 -0.003 0.000 0.255 263 W C 2.135 178.457 176.519 -0.328 0.000 1.232 263 W CA 1.593 58.669 57.345 -0.450 0.000 1.230 263 W CB -1.454 27.783 29.460 -0.373 0.000 1.141 263 W HN 0.213 nan 8.180 nan 0.000 0.628 264 Q N 0.421 120.313 119.800 0.153 0.000 2.291 264 Q HA -0.158 4.181 4.340 -0.002 0.000 0.205 264 Q C 2.209 178.250 176.000 0.069 0.000 0.970 264 Q CA 1.934 57.790 55.803 0.087 0.000 0.876 264 Q CB -0.811 28.044 28.738 0.194 0.000 0.935 264 Q HN 0.453 nan 8.270 nan 0.000 0.455 265 W N -0.690 120.639 121.300 0.049 0.000 2.379 265 W HA -0.141 4.517 4.660 -0.002 0.000 0.307 265 W C 1.523 178.088 176.519 0.076 0.000 1.200 265 W CA 0.791 58.185 57.345 0.083 0.000 1.297 265 W CB -1.765 27.773 29.460 0.131 0.000 1.140 265 W HN 0.356 nan 8.180 nan 0.000 0.507 266 W N 3.295 123.554 121.300 -1.736 0.000 2.318 266 W HA -0.216 4.442 4.660 -0.003 0.000 0.313 266 W C 2.133 178.226 176.519 -0.710 0.000 1.221 266 W CA 2.619 59.013 57.345 -1.585 0.000 1.266 266 W CB -1.254 27.230 29.460 -1.627 0.000 1.150 266 W HN -0.162 nan 8.180 nan 0.000 0.496 267 V N 1.704 121.513 119.914 -0.175 0.000 2.794 267 V HA -0.280 3.838 4.120 -0.002 0.000 0.260 267 V C 2.268 178.378 176.094 0.026 0.000 1.103 267 V CA 2.573 64.844 62.300 -0.049 0.000 1.125 267 V CB -1.185 30.547 31.823 -0.152 0.000 0.702 267 V HN 0.191 nan 8.190 nan 0.000 0.494 268 K N -1.114 119.276 120.400 -0.018 0.000 2.387 268 K HA 0.207 4.526 4.320 -0.002 0.000 0.197 268 K C 0.417 177.004 176.600 -0.022 0.000 1.127 268 K CA -0.228 56.071 56.287 0.019 0.000 0.950 268 K CB 0.192 32.730 32.500 0.062 0.000 1.017 268 K HN 0.141 nan 8.250 nan 0.000 0.519 269 L N 3.244 124.379 121.223 -0.146 0.000 2.954 269 L HA -0.150 4.189 4.340 -0.002 0.000 0.316 269 L C -1.648 175.194 176.870 -0.047 0.000 1.192 269 L CA 0.007 54.742 54.840 -0.176 0.000 0.863 269 L CB -0.364 41.395 42.059 -0.500 0.000 1.198 269 L HN 0.166 nan 8.230 nan 0.000 0.519 270 P HA -0.302 nan 4.420 nan 0.000 0.217 270 P C 1.381 178.874 177.300 0.322 0.000 0.937 270 P CA 2.687 65.930 63.100 0.238 0.000 1.028 270 P CB -0.439 31.413 31.700 0.253 0.000 0.735 271 W N -1.076 120.286 121.300 0.104 0.000 2.290 271 W HA -0.173 4.486 4.660 -0.002 0.000 0.323 271 W C 0.350 177.077 176.519 0.346 0.000 1.260 271 W CA 0.410 57.888 57.345 0.220 0.000 1.266 271 W CB -2.840 26.775 29.460 0.257 0.000 1.149 271 W HN 0.031 nan 8.180 nan 0.000 0.482 272 W N 1.643 122.776 121.300 -0.278 0.000 2.356 272 W HA 0.602 5.260 4.660 -0.002 0.000 0.311 272 W C 0.954 177.412 176.519 -0.102 0.000 1.328 272 W CA -1.397 55.794 57.345 -0.257 0.000 1.251 272 W CB -1.321 27.890 29.460 -0.416 0.000 1.280 272 W HN 0.148 nan 8.180 nan 0.000 0.524 273 A N 0.000 122.903 122.820 0.138 0.000 2.254 273 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 273 A CA 0.000 52.096 52.037 0.098 0.000 0.836 273 A CB 0.000 19.038 19.000 0.064 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486