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 1e6d_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 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 0.000 177.517 177.584 -0.111 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 2 L N 1.254 122.397 121.223 -0.133 0.000 2.354 2 L HA 0.561 4.901 4.340 0.000 0.000 0.269 2 L C -0.293 176.449 176.870 -0.213 0.000 1.005 2 L CA -0.822 53.907 54.840 -0.185 0.000 0.819 2 L CB 1.710 43.659 42.059 -0.184 0.000 1.311 2 L HN 0.715 nan 8.230 nan 0.000 0.423 3 L N 0.915 121.951 121.223 -0.312 0.000 2.467 3 L HA 0.029 4.369 4.340 0.000 0.000 0.270 3 L C 1.687 178.308 176.870 -0.415 0.000 1.205 3 L CA 0.084 54.652 54.840 -0.453 0.000 0.828 3 L CB 1.400 42.974 42.059 -0.808 0.000 1.101 3 L HN 0.919 nan 8.230 nan 0.000 0.479 4 S N 1.647 117.156 115.700 -0.317 0.000 2.420 4 S HA -0.235 4.235 4.470 0.000 0.000 0.237 4 S C 1.142 175.720 174.600 -0.038 0.000 1.023 4 S CA 1.485 59.611 58.200 -0.125 0.000 0.991 4 S CB -0.498 62.695 63.200 -0.012 0.000 0.792 4 S HN 0.653 nan 8.310 nan 0.000 0.488 5 F N 0.562 120.524 119.950 0.020 0.000 2.653 5 F HA 0.580 5.107 4.527 0.000 0.000 0.304 5 F C 1.618 177.493 175.800 0.126 0.000 1.092 5 F CA -0.723 57.313 58.000 0.060 0.000 1.279 5 F CB -0.382 38.673 39.000 0.091 0.000 1.044 5 F HN 0.242 nan 8.300 nan 0.000 0.564 6 E N 1.157 121.351 120.200 -0.010 0.000 2.230 6 E HA -0.090 4.260 4.350 0.000 0.000 0.192 6 E C 2.297 178.934 176.600 0.062 0.000 0.987 6 E CA 0.206 56.650 56.400 0.074 0.000 0.841 6 E CB -0.044 29.538 29.700 -0.197 0.000 0.783 6 E HN 0.424 nan 8.360 nan 0.000 0.481 7 R N 1.160 121.642 120.500 -0.030 0.000 2.091 7 R HA -0.179 4.161 4.340 0.000 0.000 0.238 7 R C 2.275 178.534 176.300 -0.070 0.000 1.136 7 R CA 2.061 58.116 56.100 -0.075 0.000 0.959 7 R CB -0.153 30.104 30.300 -0.072 0.000 0.856 7 R HN 0.171 nan 8.270 nan 0.000 0.437 8 K N -1.213 119.119 120.400 -0.113 0.000 2.280 8 K HA -0.161 4.159 4.320 0.000 0.000 0.202 8 K C 1.037 177.480 176.600 -0.262 0.000 1.047 8 K CA 1.432 57.579 56.287 -0.234 0.000 0.942 8 K CB -0.167 32.114 32.500 -0.364 0.000 0.739 8 K HN 0.289 nan 8.250 nan 0.000 0.457 9 Y N 1.241 121.544 120.300 0.005 0.000 2.500 9 Y HA 0.195 4.745 4.550 0.000 0.000 0.270 9 Y C 0.738 176.662 175.900 0.040 0.000 1.134 9 Y CA -0.240 57.876 58.100 0.027 0.000 1.293 9 Y CB 0.368 38.855 38.460 0.045 0.000 1.063 9 Y HN -0.144 nan 8.280 nan 0.000 0.534 10 R N 1.886 122.435 120.500 0.083 0.000 4.138 10 R HA 0.202 4.543 4.340 0.000 0.000 0.206 10 R C -0.424 175.982 176.300 0.177 0.000 1.667 10 R CA -0.182 55.921 56.100 0.005 0.000 1.481 10 R CB -0.383 29.640 30.300 -0.461 0.000 1.388 10 R HN 0.070 nan 8.270 nan 0.000 0.776 11 V N -1.384 118.679 119.914 0.248 0.000 2.966 11 V HA 0.629 4.749 4.120 0.000 0.000 0.317 11 V C -2.331 173.917 176.094 0.257 0.000 1.070 11 V CA -2.824 59.597 62.300 0.202 0.000 1.008 11 V CB 1.423 33.322 31.823 0.127 0.000 1.070 11 V HN 0.174 nan 8.190 nan 0.000 0.457 12 P HA 0.572 nan 4.420 nan 0.000 0.272 12 P C 0.252 177.631 177.300 0.131 0.000 1.230 12 P CA 1.288 64.492 63.100 0.173 0.000 0.788 12 P CB 0.545 32.322 31.700 0.128 0.000 0.949 13 G N -0.571 108.298 108.800 0.115 0.000 2.612 13 G HA2 0.375 4.335 3.960 0.000 0.000 0.686 13 G HA3 0.375 4.335 3.960 0.000 0.000 0.686 13 G C 0.300 175.246 174.900 0.077 0.000 1.274 13 G CA 0.187 45.342 45.100 0.091 0.000 0.849 13 G HN 1.089 nan 8.290 nan 0.000 0.595 14 G N -1.904 106.943 108.800 0.077 0.000 2.194 14 G HA2 0.161 4.121 3.960 0.000 0.000 0.236 14 G HA3 0.161 4.121 3.960 0.000 0.000 0.236 14 G C 1.201 176.163 174.900 0.104 0.000 0.987 14 G CA 1.360 46.506 45.100 0.076 0.000 0.635 14 G HN 2.843 nan 8.290 nan 0.000 0.520 15 T N -0.686 113.944 114.554 0.126 0.000 2.903 15 T HA 0.575 4.925 4.350 0.000 0.000 0.314 15 T C 1.603 176.408 174.700 0.175 0.000 1.078 15 T CA 0.334 62.541 62.100 0.178 0.000 1.114 15 T CB 1.470 70.446 68.868 0.180 0.000 0.987 15 T HN 0.300 nan 8.240 nan 0.000 0.548 16 L N 1.344 122.715 121.223 0.247 0.000 2.357 16 L HA 0.349 4.689 4.340 0.000 0.000 0.211 16 L C 0.261 177.239 176.870 0.181 0.000 1.075 16 L CA 0.014 54.992 54.840 0.230 0.000 0.830 16 L CB 0.403 42.651 42.059 0.315 0.000 0.996 16 L HN 0.466 nan 8.230 nan 0.000 0.467 17 V N -1.015 118.995 119.914 0.160 0.000 2.888 17 V HA 0.603 4.723 4.120 0.000 0.000 0.309 17 V C 0.533 176.608 176.094 -0.032 0.000 1.114 17 V CA -0.054 62.229 62.300 -0.028 0.000 0.940 17 V CB 1.636 33.309 31.823 -0.251 0.000 1.021 17 V HN 0.295 nan 8.190 nan 0.000 0.426 18 G N 2.798 111.563 108.800 -0.059 0.000 2.175 18 G HA2 0.068 4.028 3.960 0.000 0.000 0.244 18 G HA3 0.068 4.028 3.960 0.000 0.000 0.244 18 G C 1.184 176.095 174.900 0.018 0.000 0.982 18 G CA 0.727 45.837 45.100 0.017 0.000 0.641 18 G HN 2.347 nan 8.290 nan 0.000 0.527 19 G N 1.195 110.012 108.800 0.028 0.000 2.622 19 G HA2 -0.273 3.687 3.960 0.000 0.000 0.307 19 G HA3 -0.273 3.687 3.960 0.000 0.000 0.307 19 G C 1.013 175.938 174.900 0.041 0.000 1.226 19 G CA 1.519 46.635 45.100 0.027 0.000 0.997 19 G HN 2.003 nan 8.290 nan 0.000 0.551 20 N N 0.981 119.690 118.700 0.015 0.000 2.280 20 N HA 0.138 4.878 4.740 0.000 0.000 0.192 20 N C 2.030 177.531 175.510 -0.014 0.000 1.109 20 N CA 0.900 53.967 53.050 0.028 0.000 0.855 20 N CB -0.022 38.486 38.487 0.035 0.000 0.974 20 N HN 0.422 nan 8.380 nan 0.000 0.482 21 L N 0.162 121.303 121.223 -0.136 0.000 2.013 21 L HA -0.056 4.284 4.340 0.000 0.000 0.212 21 L C 0.771 177.371 176.870 -0.449 0.000 1.073 21 L CA 1.669 56.273 54.840 -0.395 0.000 0.753 21 L CB -1.039 40.584 42.059 -0.727 0.000 0.890 21 L HN 0.110 nan 8.230 nan 0.000 0.432 22 F N -1.652 118.326 119.950 0.047 0.000 2.654 22 F HA 0.187 4.714 4.527 0.000 0.000 0.303 22 F C 0.699 176.216 175.800 -0.471 0.000 1.099 22 F CA -1.100 56.799 58.000 -0.169 0.000 1.270 22 F CB -0.251 38.608 39.000 -0.235 0.000 1.024 22 F HN -0.069 nan 8.300 nan 0.000 0.548 23 D N 2.382 122.779 120.400 -0.005 0.000 2.545 23 D HA 0.158 4.798 4.640 0.000 0.000 0.227 23 D C -0.515 175.816 176.300 0.051 0.000 1.150 23 D CA 0.406 54.402 54.000 -0.008 0.000 1.046 23 D CB -0.580 40.293 40.800 0.121 0.000 1.098 23 D HN 0.194 nan 8.370 nan 0.000 0.502 24 F N -0.805 118.971 119.950 -0.291 0.000 2.817 24 F HA 0.613 5.140 4.527 0.000 0.000 0.317 24 F C -1.376 174.246 175.800 -0.295 0.000 1.168 24 F CA -1.552 56.378 58.000 -0.116 0.000 0.911 24 F CB 0.892 39.926 39.000 0.057 0.000 1.337 24 F HN -0.150 nan 8.300 nan 0.000 0.464 25 W N 0.538 122.033 121.300 0.325 0.000 2.736 25 W HA 0.753 5.413 4.660 0.000 0.000 0.355 25 W C -1.419 175.284 176.519 0.306 0.000 1.102 25 W CA -1.272 56.212 57.345 0.231 0.000 1.164 25 W CB 2.164 31.754 29.460 0.217 0.000 1.422 25 W HN 0.360 nan 8.180 nan 0.000 0.572 26 V N 2.019 122.219 119.914 0.478 0.000 2.398 26 V HA 0.448 4.568 4.120 0.000 0.000 0.282 26 V C 0.676 176.982 176.094 0.353 0.000 1.014 26 V CA 0.435 62.951 62.300 0.360 0.000 0.838 26 V CB 0.630 32.623 31.823 0.282 0.000 1.018 26 V HN 0.965 nan 8.190 nan 0.000 0.432 27 G N 7.661 116.608 108.800 0.246 0.000 2.591 27 G HA2 -0.221 3.739 3.960 0.000 0.000 0.298 27 G HA3 -0.221 3.739 3.960 0.000 0.000 0.298 27 G C -0.873 174.099 174.900 0.121 0.000 1.195 27 G CA 0.495 45.685 45.100 0.150 0.000 0.989 27 G HN 0.559 nan 8.290 nan 0.000 0.551 28 P HA 0.177 nan 4.420 nan 0.000 0.227 28 P C 0.560 177.881 177.300 0.036 0.000 1.161 28 P CA 0.667 63.700 63.100 -0.112 0.000 0.788 28 P CB 0.007 31.496 31.700 -0.351 0.000 0.822 29 F N 0.368 120.474 119.950 0.260 0.000 2.467 29 F HA 0.183 4.710 4.527 0.000 0.000 0.362 29 F C 1.137 177.084 175.800 0.244 0.000 1.090 29 F CA -0.649 57.487 58.000 0.227 0.000 1.202 29 F CB -0.298 38.775 39.000 0.122 0.000 1.113 29 F HN -0.106 nan 8.300 nan 0.000 0.541 30 Y N 3.458 123.858 120.300 0.167 0.000 2.309 30 Y HA 0.391 4.941 4.550 0.000 0.000 0.327 30 Y C 0.275 176.019 175.900 -0.260 0.000 1.172 30 Y CA -0.562 57.339 58.100 -0.333 0.000 1.280 30 Y CB 0.826 39.051 38.460 -0.392 0.000 1.234 30 Y HN 0.445 nan 8.280 nan 0.000 0.512 31 V N 3.980 123.134 119.914 -1.267 0.000 2.804 31 V HA 0.442 4.562 4.120 0.000 0.000 0.218 31 V C 1.003 176.482 176.094 -1.025 0.000 1.159 31 V CA 0.560 62.277 62.300 -0.972 0.000 1.223 31 V CB -1.171 30.030 31.823 -1.037 0.000 0.917 31 V HN 1.248 nan 8.190 nan 0.000 0.510 32 G N -0.539 107.595 108.800 -1.110 0.000 2.860 32 G HA2 -0.281 3.679 3.960 0.000 0.000 0.553 32 G HA3 -0.281 3.679 3.960 0.000 0.000 0.553 32 G C 0.014 174.715 174.900 -0.332 0.000 1.439 32 G CA 0.293 45.114 45.100 -0.464 0.000 0.879 32 G HN 0.520 nan 8.290 nan 0.000 0.545 33 F N 0.439 120.162 119.950 -0.377 0.000 2.126 33 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 33 F C 2.416 177.793 175.800 -0.705 0.000 1.096 33 F CA 2.446 59.980 58.000 -0.776 0.000 1.255 33 F CB -0.384 38.160 39.000 -0.760 0.000 0.997 33 F HN 0.332 nan 8.300 nan 0.000 0.479 34 F N 0.381 120.145 119.950 -0.310 0.000 2.451 34 F HA 0.084 4.611 4.527 0.000 0.000 0.299 34 F C 2.580 178.235 175.800 -0.242 0.000 1.101 34 F CA 0.910 58.734 58.000 -0.293 0.000 1.436 34 F CB -1.336 37.635 39.000 -0.049 0.000 1.074 34 F HN 0.064 nan 8.300 nan 0.000 0.553 35 G N -0.166 108.530 108.800 -0.175 0.000 2.408 35 G HA2 -0.115 3.845 3.960 0.000 0.000 0.215 35 G HA3 -0.115 3.845 3.960 0.000 0.000 0.215 35 G C 1.779 176.576 174.900 -0.172 0.000 1.156 35 G CA 0.866 45.874 45.100 -0.154 0.000 0.793 35 G HN 0.227 nan 8.290 nan 0.000 0.535 36 V N 1.618 121.301 119.914 -0.384 0.000 2.307 36 V HA -0.103 4.017 4.120 0.000 0.000 0.245 36 V C 3.325 179.243 176.094 -0.294 0.000 1.045 36 V CA 1.990 64.063 62.300 -0.378 0.000 1.024 36 V CB -0.831 30.597 31.823 -0.658 0.000 0.651 36 V HN 0.444 nan 8.190 nan 0.000 0.449 37 A N -0.262 122.245 122.820 -0.522 0.000 1.902 37 A HA -0.240 4.080 4.320 0.000 0.000 0.217 37 A C 2.398 180.034 177.584 0.086 0.000 1.181 37 A CA 2.567 54.411 52.037 -0.321 0.000 0.623 37 A CB -1.043 17.728 19.000 -0.382 0.000 0.818 37 A HN 0.499 nan 8.150 nan 0.000 0.443 38 T N -0.812 113.834 114.554 0.152 0.000 2.684 38 T HA -0.159 4.191 4.350 0.000 0.000 0.267 38 T C 1.606 176.422 174.700 0.194 0.000 1.036 38 T CA 1.659 63.917 62.100 0.264 0.000 1.148 38 T CB -0.410 68.655 68.868 0.329 0.000 0.863 38 T HN 0.497 nan 8.240 nan 0.000 0.436 39 F N 1.304 121.266 119.950 0.020 0.000 2.134 39 F HA -0.053 4.474 4.527 0.000 0.000 0.299 39 F C 1.853 177.647 175.800 -0.011 0.000 1.097 39 F CA 0.872 58.865 58.000 -0.011 0.000 1.264 39 F CB -0.547 38.428 39.000 -0.042 0.000 1.001 39 F HN 0.165 nan 8.300 nan 0.000 0.479 40 F N 0.218 120.058 119.950 -0.184 0.000 2.046 40 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 40 F C 1.930 177.512 175.800 -0.363 0.000 1.123 40 F CA 1.842 59.640 58.000 -0.336 0.000 1.199 40 F CB -1.144 37.606 39.000 -0.416 0.000 0.972 40 F HN -0.035 nan 8.300 nan 0.000 0.474 41 F N 0.721 120.469 119.950 -0.336 0.000 2.134 41 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 41 F C 2.624 178.168 175.800 -0.427 0.000 1.097 41 F CA 1.281 59.015 58.000 -0.443 0.000 1.264 41 F CB -1.553 37.307 39.000 -0.232 0.000 1.001 41 F HN 0.110 nan 8.300 nan 0.000 0.479 42 A N -0.097 122.619 122.820 -0.174 0.000 1.898 42 A HA -0.002 4.318 4.320 0.000 0.000 0.216 42 A C 2.431 179.810 177.584 -0.342 0.000 1.181 42 A CA 1.670 53.561 52.037 -0.243 0.000 0.620 42 A CB -1.294 17.590 19.000 -0.194 0.000 0.819 42 A HN 0.288 nan 8.150 nan 0.000 0.442 43 A N -0.424 122.087 122.820 -0.514 0.000 1.877 43 A HA -0.044 4.276 4.320 0.000 0.000 0.216 43 A C 2.121 179.493 177.584 -0.354 0.000 1.186 43 A CA 1.774 53.510 52.037 -0.501 0.000 0.620 43 A CB -0.711 17.844 19.000 -0.743 0.000 0.822 43 A HN 0.634 nan 8.150 nan 0.000 0.443 44 L N 0.309 121.278 121.223 -0.423 0.000 2.012 44 L HA -0.094 4.246 4.340 0.000 0.000 0.210 44 L C 2.424 179.154 176.870 -0.232 0.000 1.073 44 L CA 2.481 57.111 54.840 -0.350 0.000 0.748 44 L CB -1.297 40.440 42.059 -0.536 0.000 0.891 44 L HN 0.325 nan 8.230 nan 0.000 0.431 45 G N -0.690 107.960 108.800 -0.249 0.000 2.422 45 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 45 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 45 G C 1.672 176.479 174.900 -0.155 0.000 1.146 45 G CA 1.104 46.078 45.100 -0.210 0.000 0.769 45 G HN 0.478 nan 8.290 nan 0.000 0.547 46 I N 0.330 120.806 120.570 -0.157 0.000 2.315 46 I HA -0.055 4.115 4.170 0.000 0.000 0.248 46 I C 2.568 178.666 176.117 -0.031 0.000 1.117 46 I CA 0.514 61.757 61.300 -0.095 0.000 1.404 46 I CB -0.063 37.872 38.000 -0.108 0.000 1.071 46 I HN 0.147 nan 8.210 nan 0.000 0.419 47 I N 0.242 120.784 120.570 -0.046 0.000 2.179 47 I HA -0.306 3.864 4.170 0.000 0.000 0.242 47 I C 2.342 178.518 176.117 0.099 0.000 1.088 47 I CA 1.485 62.792 61.300 0.012 0.000 1.357 47 I CB -0.295 37.683 38.000 -0.036 0.000 1.051 47 I HN 0.159 nan 8.210 nan 0.000 0.409 48 L N 0.208 121.479 121.223 0.079 0.000 2.127 48 L HA -0.223 4.117 4.340 0.000 0.000 0.211 48 L C 2.456 179.379 176.870 0.088 0.000 1.089 48 L CA 1.399 56.327 54.840 0.146 0.000 0.757 48 L CB -0.441 41.641 42.059 0.038 0.000 0.899 48 L HN 0.280 nan 8.230 nan 0.000 0.434 49 I N -0.431 120.158 120.570 0.032 0.000 2.353 49 I HA -0.204 3.966 4.170 0.000 0.000 0.248 49 I C 2.771 178.909 176.117 0.035 0.000 1.119 49 I CA 0.875 62.183 61.300 0.012 0.000 1.417 49 I CB -0.316 37.677 38.000 -0.010 0.000 1.078 49 I HN 0.172 nan 8.210 nan 0.000 0.421 50 A N 0.555 123.437 122.820 0.104 0.000 1.877 50 A HA -0.266 4.054 4.320 0.000 0.000 0.216 50 A C 2.143 179.770 177.584 0.072 0.000 1.186 50 A CA 1.407 53.533 52.037 0.148 0.000 0.620 50 A CB -1.147 18.046 19.000 0.321 0.000 0.822 50 A HN 0.632 nan 8.150 nan 0.000 0.443 51 W N 1.119 122.384 121.300 -0.057 0.000 2.338 51 W HA -0.180 4.480 4.660 -0.000 0.000 0.304 51 W C 2.659 179.108 176.519 -0.117 0.000 1.212 51 W CA 1.506 58.809 57.345 -0.070 0.000 1.264 51 W CB -0.967 28.467 29.460 -0.043 0.000 1.142 51 W HN 0.342 nan 8.180 nan 0.000 0.512 52 S N 0.065 115.741 115.700 -0.041 0.000 2.382 52 S HA -0.149 4.321 4.470 0.000 0.000 0.228 52 S C 2.068 176.567 174.600 -0.168 0.000 1.027 52 S CA 1.930 60.023 58.200 -0.179 0.000 0.991 52 S CB -0.688 62.435 63.200 -0.128 0.000 0.823 52 S HN 0.247 nan 8.310 nan 0.000 0.469 53 A N 1.103 123.789 122.820 -0.224 0.000 1.969 53 A HA 0.022 4.342 4.320 0.000 0.000 0.218 53 A C 2.416 179.714 177.584 -0.477 0.000 1.169 53 A CA 1.682 53.480 52.037 -0.397 0.000 0.635 53 A CB -1.050 17.550 19.000 -0.666 0.000 0.810 53 A HN 0.877 nan 8.150 nan 0.000 0.445 54 V N -1.534 118.154 119.914 -0.375 0.000 2.323 54 V HA -0.156 3.964 4.120 0.000 0.000 0.244 54 V C 2.172 178.205 176.094 -0.101 0.000 1.041 54 V CA 1.889 64.055 62.300 -0.224 0.000 1.025 54 V CB -1.123 30.695 31.823 -0.009 0.000 0.656 54 V HN 0.411 nan 8.190 nan 0.000 0.451 55 L N 0.357 121.542 121.223 -0.063 0.000 2.450 55 L HA -0.119 4.221 4.340 0.000 0.000 0.224 55 L C 2.787 179.610 176.870 -0.077 0.000 1.149 55 L CA 2.006 56.807 54.840 -0.066 0.000 0.816 55 L CB -0.633 41.348 42.059 -0.130 0.000 0.932 55 L HN 0.544 nan 8.230 nan 0.000 0.449 56 Q N 0.350 120.090 119.800 -0.102 0.000 2.352 56 Q HA 0.086 4.426 4.340 0.000 0.000 0.212 56 Q C 1.152 177.113 176.000 -0.064 0.000 0.888 56 Q CA 0.595 56.356 55.803 -0.070 0.000 0.934 56 Q CB 0.664 29.366 28.738 -0.060 0.000 1.093 56 Q HN 0.387 nan 8.270 nan 0.000 0.523 57 G N 1.073 109.815 108.800 -0.096 0.000 2.212 57 G HA2 -0.226 3.734 3.960 0.000 0.000 0.255 57 G HA3 -0.226 3.734 3.960 0.000 0.000 0.255 57 G C -0.173 174.690 174.900 -0.062 0.000 1.062 57 G CA 0.690 45.750 45.100 -0.066 0.000 0.815 57 G HN 0.389 nan 8.290 nan 0.000 0.497 58 T N -2.144 112.324 114.554 -0.142 0.000 3.159 58 T HA 0.436 4.786 4.350 0.000 0.000 0.343 58 T C -0.316 174.282 174.700 -0.171 0.000 1.364 58 T CA -0.255 61.803 62.100 -0.070 0.000 1.102 58 T CB 0.715 69.587 68.868 0.008 0.000 1.263 58 T HN 0.326 nan 8.240 nan 0.000 0.477 59 W N 2.767 124.100 121.300 0.055 0.000 3.132 59 W HA 0.373 5.033 4.660 0.000 0.000 0.364 59 W C 1.006 177.558 176.519 0.055 0.000 1.129 59 W CA -0.594 56.782 57.345 0.052 0.000 1.815 59 W CB 0.570 30.056 29.460 0.044 0.000 1.099 59 W HN 0.485 nan 8.180 nan 0.000 0.605 60 N N 2.058 120.897 118.700 0.232 0.000 2.452 60 N HA 0.024 4.764 4.740 0.000 0.000 0.266 60 N C -1.389 174.225 175.510 0.174 0.000 1.175 60 N CA -1.433 51.730 53.050 0.189 0.000 0.945 60 N CB 1.431 40.007 38.487 0.149 0.000 1.063 60 N HN -0.134 nan 8.380 nan 0.000 0.472 61 P HA -0.177 nan 4.420 nan 0.000 0.216 61 P C 0.493 177.884 177.300 0.152 0.000 1.150 61 P CA 1.458 64.648 63.100 0.149 0.000 0.837 61 P CB 0.094 31.871 31.700 0.128 0.000 0.786 62 Q N -1.762 118.162 119.800 0.206 0.000 2.222 62 Q HA 0.161 4.501 4.340 0.000 0.000 0.206 62 Q C 0.867 177.069 176.000 0.337 0.000 0.877 62 Q CA -0.064 55.931 55.803 0.319 0.000 0.958 62 Q CB -0.040 29.013 28.738 0.525 0.000 1.075 62 Q HN 0.124 nan 8.270 nan 0.000 0.483 63 L N 0.248 121.600 121.223 0.215 0.000 2.685 63 L HA 0.372 4.712 4.340 0.000 0.000 0.235 63 L C 0.576 177.528 176.870 0.137 0.000 1.070 63 L CA 0.001 54.947 54.840 0.177 0.000 0.888 63 L CB 0.459 42.596 42.059 0.131 0.000 1.203 63 L HN 0.240 nan 8.230 nan 0.000 0.499 64 I N -0.013 120.621 120.570 0.107 0.000 2.752 64 I HA 0.045 4.215 4.170 0.000 0.000 0.289 64 I C 0.485 176.638 176.117 0.059 0.000 1.197 64 I CA 0.679 62.015 61.300 0.059 0.000 1.432 64 I CB 0.210 38.231 38.000 0.035 0.000 1.359 64 I HN 0.098 nan 8.210 nan 0.000 0.571 65 S N 5.537 121.257 115.700 0.034 0.000 2.603 65 S HA 0.480 4.950 4.470 0.000 0.000 0.274 65 S C -0.948 173.604 174.600 -0.080 0.000 1.168 65 S CA -0.670 57.502 58.200 -0.047 0.000 0.963 65 S CB 1.304 64.456 63.200 -0.079 0.000 1.078 65 S HN 0.289 nan 8.310 nan 0.000 0.477 66 V N 6.285 126.136 119.914 -0.103 0.000 2.311 66 V HA 0.436 4.556 4.120 0.000 0.000 0.275 66 V C -0.935 175.071 176.094 -0.147 0.000 1.022 66 V CA -0.501 61.778 62.300 -0.035 0.000 0.830 66 V CB -0.026 31.843 31.823 0.077 0.000 1.012 66 V HN 0.847 nan 8.190 nan 0.000 0.452 67 Y N 6.587 126.841 120.300 -0.077 0.000 2.320 67 Y HA 0.448 4.998 4.550 0.000 0.000 0.324 67 Y C -1.771 173.863 175.900 -0.443 0.000 1.190 67 Y CA -2.286 55.675 58.100 -0.232 0.000 1.215 67 Y CB 1.115 39.477 38.460 -0.163 0.000 1.221 67 Y HN 0.428 nan 8.280 nan 0.000 0.486 68 P HA 0.114 nan 4.420 nan 0.000 0.274 68 P C -2.618 174.404 177.300 -0.463 0.000 1.246 68 P CA -1.651 60.749 63.100 -1.167 0.000 0.795 68 P CB -0.079 30.638 31.700 -1.639 0.000 1.006 69 P HA 0.009 nan 4.420 nan 0.000 0.266 69 P C -0.173 177.100 177.300 -0.045 0.000 1.193 69 P CA 0.285 63.282 63.100 -0.172 0.000 0.770 69 P CB 0.068 31.689 31.700 -0.131 0.000 0.836 70 A N 2.815 125.705 122.820 0.116 0.000 2.406 70 A HA 0.098 4.418 4.320 0.000 0.000 0.243 70 A C 1.795 179.395 177.584 0.026 0.000 1.082 70 A CA -0.332 51.736 52.037 0.050 0.000 0.786 70 A CB -0.515 18.518 19.000 0.054 0.000 1.029 70 A HN 0.627 nan 8.150 nan 0.000 0.495 71 L N 0.532 121.688 121.223 -0.111 0.000 2.189 71 L HA -0.237 4.103 4.340 0.000 0.000 0.214 71 L C 2.576 179.382 176.870 -0.107 0.000 1.097 71 L CA 2.011 56.748 54.840 -0.171 0.000 0.764 71 L CB -0.700 41.217 42.059 -0.237 0.000 0.900 71 L HN 1.009 nan 8.230 nan 0.000 0.436 72 E N -0.110 120.010 120.200 -0.134 0.000 2.333 72 E HA -0.244 4.106 4.350 0.000 0.000 0.198 72 E C 1.559 178.023 176.600 -0.227 0.000 1.007 72 E CA 1.274 57.548 56.400 -0.210 0.000 0.845 72 E CB -0.373 29.152 29.700 -0.292 0.000 0.766 72 E HN 0.537 nan 8.360 nan 0.000 0.507 73 Y N 1.427 121.705 120.300 -0.036 0.000 2.529 73 Y HA 0.166 4.716 4.550 0.000 0.000 0.290 73 Y C 1.837 177.746 175.900 0.016 0.000 1.177 73 Y CA 0.487 58.590 58.100 0.005 0.000 1.305 73 Y CB -0.011 38.470 38.460 0.035 0.000 1.047 73 Y HN 0.259 nan 8.280 nan 0.000 0.522 74 G N 0.895 109.742 108.800 0.078 0.000 2.582 74 G HA2 -0.344 3.616 3.960 0.000 0.000 0.288 74 G HA3 -0.344 3.616 3.960 0.000 0.000 0.288 74 G C 0.267 175.138 174.900 -0.048 0.000 1.247 74 G CA 0.371 45.468 45.100 -0.006 0.000 0.972 74 G HN 0.259 nan 8.290 nan 0.000 0.557 75 L N 2.438 123.590 121.223 -0.118 0.000 2.912 75 L HA 0.524 4.864 4.340 0.000 0.000 0.240 75 L C 1.456 178.510 176.870 0.308 0.000 1.262 75 L CA 0.227 54.925 54.840 -0.237 0.000 1.058 75 L CB -0.473 41.379 42.059 -0.345 0.000 1.383 75 L HN 0.744 nan 8.230 nan 0.000 0.512 76 G N -1.037 107.969 108.800 0.342 0.000 2.820 76 G HA2 0.567 4.527 3.960 0.000 0.000 0.291 76 G HA3 0.567 4.527 3.960 0.000 0.000 0.291 76 G C -0.076 174.984 174.900 0.267 0.000 1.323 76 G CA -0.406 44.867 45.100 0.288 0.000 1.055 76 G HN 0.134 nan 8.290 nan 0.000 0.520 77 G N -1.503 107.378 108.800 0.135 0.000 2.636 77 G HA2 0.618 4.579 3.960 0.000 0.000 0.246 77 G HA3 0.618 4.579 3.960 0.000 0.000 0.246 77 G C -0.137 174.712 174.900 -0.084 0.000 1.216 77 G CA 0.718 45.825 45.100 0.012 0.000 0.854 77 G HN 1.359 nan 8.290 nan 0.000 0.572 78 A N 1.261 123.939 122.820 -0.237 0.000 2.539 78 A HA 0.824 5.144 4.320 0.000 0.000 0.296 78 A C -2.751 174.637 177.584 -0.327 0.000 1.073 78 A CA -1.326 50.399 52.037 -0.520 0.000 0.700 78 A CB 1.456 19.944 19.000 -0.854 0.000 1.296 78 A HN 0.534 nan 8.150 nan 0.000 0.405 79 P HA 0.100 nan 4.420 nan 0.000 0.266 79 P C 1.102 178.282 177.300 -0.199 0.000 1.193 79 P CA -0.126 62.877 63.100 -0.161 0.000 0.770 79 P CB 0.403 32.045 31.700 -0.096 0.000 0.836 80 L N 2.115 123.226 121.223 -0.186 0.000 1.963 80 L HA -0.307 4.033 4.340 0.000 0.000 0.220 80 L C 2.283 178.989 176.870 -0.273 0.000 1.076 80 L CA 2.436 57.120 54.840 -0.261 0.000 0.772 80 L CB -1.310 40.534 42.059 -0.358 0.000 0.892 80 L HN 0.445 nan 8.230 nan 0.000 0.435 81 A N -0.369 122.306 122.820 -0.242 0.000 2.125 81 A HA -0.146 4.174 4.320 0.000 0.000 0.219 81 A C 1.358 178.855 177.584 -0.145 0.000 1.156 81 A CA 1.277 53.194 52.037 -0.201 0.000 0.671 81 A CB -0.303 18.608 19.000 -0.149 0.000 0.794 81 A HN 0.441 nan 8.150 nan 0.000 0.459 82 K N -1.277 119.030 120.400 -0.155 0.000 3.205 82 K HA 0.425 4.746 4.320 0.000 0.000 0.202 82 K C 0.573 177.039 176.600 -0.224 0.000 1.160 82 K CA 0.217 56.420 56.287 -0.140 0.000 0.995 82 K CB 0.277 32.730 32.500 -0.078 0.000 1.041 82 K HN 0.444 nan 8.250 nan 0.000 0.507 83 G N 0.166 108.855 108.800 -0.185 0.000 2.218 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 83 G C 0.904 175.711 174.900 -0.155 0.000 0.994 83 G CA -0.078 44.911 45.100 -0.185 0.000 0.637 83 G HN 0.512 nan 8.290 nan 0.000 0.505 84 G N 0.437 109.117 108.800 -0.201 0.000 2.464 84 G HA2 0.200 4.160 3.960 0.000 0.000 0.217 84 G HA3 0.200 4.160 3.960 0.000 0.000 0.217 84 G C 1.771 176.580 174.900 -0.151 0.000 1.138 84 G CA 1.130 46.120 45.100 -0.183 0.000 0.793 84 G HN 0.531 nan 8.290 nan 0.000 0.539 85 L N -1.136 119.989 121.223 -0.164 0.000 2.056 85 L HA -0.010 4.330 4.340 0.000 0.000 0.207 85 L C 2.574 179.394 176.870 -0.084 0.000 1.078 85 L CA 1.168 55.907 54.840 -0.168 0.000 0.749 85 L CB -0.298 41.621 42.059 -0.233 0.000 0.901 85 L HN 0.483 nan 8.230 nan 0.000 0.433 86 W N 0.921 122.079 121.300 -0.237 0.000 2.358 86 W HA -0.245 4.415 4.660 -0.000 0.000 0.303 86 W C 2.574 178.932 176.519 -0.269 0.000 1.208 86 W CA 1.524 58.715 57.345 -0.256 0.000 1.274 86 W CB -0.043 29.199 29.460 -0.363 0.000 1.138 86 W HN 0.123 nan 8.180 nan 0.000 0.515 87 Q N -0.025 119.788 119.800 0.020 0.000 2.084 87 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 87 Q C 2.179 177.973 176.000 -0.343 0.000 0.978 87 Q CA 2.234 57.901 55.803 -0.227 0.000 0.844 87 Q CB -0.428 28.156 28.738 -0.257 0.000 0.898 87 Q HN 0.429 nan 8.270 nan 0.000 0.426 88 I N 0.239 120.665 120.570 -0.240 0.000 2.233 88 I HA -0.248 3.922 4.170 0.000 0.000 0.243 88 I C 2.159 178.127 176.117 -0.248 0.000 1.093 88 I CA 0.931 62.108 61.300 -0.204 0.000 1.380 88 I CB -0.258 37.665 38.000 -0.129 0.000 1.067 88 I HN 0.179 nan 8.210 nan 0.000 0.413 89 I N 0.646 121.061 120.570 -0.258 0.000 2.248 89 I HA -0.305 3.865 4.170 0.000 0.000 0.248 89 I C 2.511 178.386 176.117 -0.403 0.000 1.107 89 I CA 1.605 62.733 61.300 -0.286 0.000 1.373 89 I CB -0.625 37.249 38.000 -0.209 0.000 1.055 89 I HN 0.261 nan 8.210 nan 0.000 0.418 90 T N 0.906 115.149 114.554 -0.518 0.000 2.788 90 T HA -0.102 4.248 4.350 0.000 0.000 0.268 90 T C 1.893 176.335 174.700 -0.429 0.000 1.044 90 T CA 1.247 63.010 62.100 -0.561 0.000 1.139 90 T CB -0.187 68.101 68.868 -0.967 0.000 0.867 90 T HN 0.264 nan 8.240 nan 0.000 0.454 91 I N 0.396 120.737 120.570 -0.382 0.000 2.315 91 I HA -0.154 4.016 4.170 0.000 0.000 0.248 91 I C 2.535 178.420 176.117 -0.386 0.000 1.117 91 I CA 0.707 61.820 61.300 -0.312 0.000 1.404 91 I CB -0.255 37.620 38.000 -0.210 0.000 1.071 91 I HN 0.323 nan 8.210 nan 0.000 0.419 92 C N 0.505 119.593 119.300 -0.353 0.000 2.446 92 C HA -0.113 4.347 4.460 0.000 0.000 0.277 92 C C 3.171 177.812 174.990 -0.582 0.000 1.275 92 C CA 0.916 59.726 59.018 -0.348 0.000 1.727 92 C CB -1.162 26.436 27.740 -0.238 0.000 2.010 92 C HN 0.593 nan 8.230 nan 0.000 0.486 93 A N 0.310 122.720 122.820 -0.683 0.000 1.883 93 A HA -0.200 4.121 4.320 0.000 0.000 0.217 93 A C 2.199 178.922 177.584 -1.434 0.000 1.186 93 A CA 2.638 54.001 52.037 -1.123 0.000 0.624 93 A CB -1.249 17.153 19.000 -0.997 0.000 0.822 93 A HN 0.557 nan 8.150 nan 0.000 0.444 94 T N -0.233 113.841 114.554 -0.799 0.000 2.720 94 T HA -0.066 4.284 4.350 0.000 0.000 0.268 94 T C 1.954 176.331 174.700 -0.539 0.000 1.037 94 T CA 1.572 63.384 62.100 -0.481 0.000 1.144 94 T CB -0.692 68.025 68.868 -0.252 0.000 0.864 94 T HN 0.607 nan 8.240 nan 0.000 0.444 95 G N 1.034 109.344 108.800 -0.817 0.000 2.421 95 G HA2 -0.049 3.911 3.960 0.000 0.000 0.216 95 G HA3 -0.049 3.911 3.960 0.000 0.000 0.216 95 G C 1.835 176.289 174.900 -0.744 0.000 1.171 95 G CA 0.933 45.273 45.100 -1.267 0.000 0.775 95 G HN 0.582 nan 8.290 nan 0.000 0.543 96 A N 0.588 123.063 122.820 -0.575 0.000 1.877 96 A HA 0.130 4.450 4.320 0.000 0.000 0.216 96 A C 2.177 179.813 177.584 0.087 0.000 1.186 96 A CA 1.553 53.501 52.037 -0.150 0.000 0.620 96 A CB -0.536 18.302 19.000 -0.269 0.000 0.822 96 A HN 0.239 nan 8.150 nan 0.000 0.443 97 F N 0.045 119.947 119.950 -0.079 0.000 2.102 97 F HA -0.119 4.408 4.527 0.000 0.000 0.298 97 F C 2.566 178.450 175.800 0.139 0.000 1.105 97 F CA 0.803 58.822 58.000 0.032 0.000 1.239 97 F CB -1.382 37.512 39.000 -0.176 0.000 0.991 97 F HN 0.023 nan 8.300 nan 0.000 0.474 98 V N -0.681 119.338 119.914 0.174 0.000 2.343 98 V HA -0.265 3.855 4.120 0.000 0.000 0.247 98 V C 2.413 178.586 176.094 0.132 0.000 1.051 98 V CA 2.081 64.437 62.300 0.093 0.000 1.036 98 V CB -0.949 30.872 31.823 -0.003 0.000 0.654 98 V HN 0.300 nan 8.190 nan 0.000 0.451 99 S N -1.524 114.290 115.700 0.190 0.000 2.383 99 S HA -0.206 4.264 4.470 0.000 0.000 0.227 99 S C 1.607 176.387 174.600 0.300 0.000 1.026 99 S CA 1.345 59.709 58.200 0.272 0.000 0.981 99 S CB -0.370 63.056 63.200 0.376 0.000 0.818 99 S HN 0.768 nan 8.310 nan 0.000 0.472 100 W N 2.317 123.728 121.300 0.185 0.000 2.358 100 W HA -0.170 4.490 4.660 0.000 0.000 0.303 100 W C 2.440 179.067 176.519 0.181 0.000 1.208 100 W CA 1.359 58.813 57.345 0.182 0.000 1.274 100 W CB -0.514 29.072 29.460 0.211 0.000 1.138 100 W HN 0.347 nan 8.180 nan 0.000 0.515 101 A N 0.735 123.843 122.820 0.481 0.000 1.902 101 A HA -0.205 4.115 4.320 0.000 0.000 0.217 101 A C 2.148 179.770 177.584 0.063 0.000 1.181 101 A CA 1.790 54.041 52.037 0.357 0.000 0.623 101 A CB -1.171 18.028 19.000 0.332 0.000 0.818 101 A HN 0.343 nan 8.150 nan 0.000 0.443 102 L N -1.276 119.882 121.223 -0.108 0.000 2.156 102 L HA -0.095 4.245 4.340 0.000 0.000 0.208 102 L C 2.730 179.452 176.870 -0.248 0.000 1.095 102 L CA 1.412 56.013 54.840 -0.398 0.000 0.770 102 L CB -0.376 41.033 42.059 -1.084 0.000 0.914 102 L HN 0.477 nan 8.230 nan 0.000 0.439 103 R N 0.536 120.983 120.500 -0.087 0.000 2.115 103 R HA -0.145 4.195 4.340 0.000 0.000 0.226 103 R C 1.972 178.242 176.300 -0.049 0.000 1.100 103 R CA 1.151 57.270 56.100 0.031 0.000 0.980 103 R CB 0.031 30.307 30.300 -0.040 0.000 0.875 103 R HN 0.387 nan 8.270 nan 0.000 0.445 104 E N -0.189 119.945 120.200 -0.110 0.000 2.106 104 E HA -0.140 4.210 4.350 0.000 0.000 0.192 104 E C 1.946 178.568 176.600 0.036 0.000 0.984 104 E CA 1.348 57.705 56.400 -0.072 0.000 0.806 104 E CB 0.129 29.800 29.700 -0.049 0.000 0.750 104 E HN 0.152 nan 8.360 nan 0.000 0.458 105 V N 1.638 121.593 119.914 0.068 0.000 2.343 105 V HA -0.260 3.860 4.120 0.000 0.000 0.247 105 V C 2.035 178.223 176.094 0.157 0.000 1.051 105 V CA 1.865 64.257 62.300 0.153 0.000 1.036 105 V CB -0.409 31.435 31.823 0.035 0.000 0.654 105 V HN 0.246 nan 8.190 nan 0.000 0.451 106 E N -0.238 120.022 120.200 0.100 0.000 2.106 106 E HA -0.151 4.199 4.350 0.000 0.000 0.192 106 E C 2.176 178.744 176.600 -0.054 0.000 0.984 106 E CA 1.277 57.732 56.400 0.092 0.000 0.806 106 E CB -0.153 29.669 29.700 0.204 0.000 0.750 106 E HN 0.569 nan 8.360 nan 0.000 0.458 107 I N 0.619 121.128 120.570 -0.102 0.000 2.315 107 I HA -0.285 3.885 4.170 0.000 0.000 0.248 107 I C 2.395 178.451 176.117 -0.101 0.000 1.117 107 I CA 0.500 61.679 61.300 -0.202 0.000 1.404 107 I CB -0.245 37.663 38.000 -0.154 0.000 1.071 107 I HN 0.231 nan 8.210 nan 0.000 0.419 108 C N 0.647 119.929 119.300 -0.029 0.000 2.429 108 C HA -0.135 4.325 4.460 0.000 0.000 0.277 108 C C 2.945 177.892 174.990 -0.072 0.000 1.262 108 C CA 0.880 59.861 59.018 -0.061 0.000 1.733 108 C CB -1.127 26.587 27.740 -0.042 0.000 2.010 108 C HN 0.426 nan 8.230 nan 0.000 0.483 109 R N 0.720 121.241 120.500 0.036 0.000 2.075 109 R HA -0.125 4.215 4.340 0.000 0.000 0.232 109 R C 2.307 178.619 176.300 0.019 0.000 1.126 109 R CA 1.281 57.419 56.100 0.062 0.000 0.963 109 R CB -0.277 30.104 30.300 0.136 0.000 0.858 109 R HN 0.527 nan 8.270 nan 0.000 0.435 110 K N 0.798 121.189 120.400 -0.015 0.000 2.057 110 K HA -0.094 4.227 4.320 0.000 0.000 0.207 110 K C 1.678 178.299 176.600 0.034 0.000 1.049 110 K CA 1.163 57.449 56.287 -0.003 0.000 0.931 110 K CB 0.054 32.505 32.500 -0.081 0.000 0.714 110 K HN 0.141 nan 8.250 nan 0.000 0.440 111 L N -0.220 121.002 121.223 -0.003 0.000 2.554 111 L HA 0.109 4.449 4.340 0.000 0.000 0.226 111 L C 0.917 177.788 176.870 0.000 0.000 1.137 111 L CA 0.442 55.286 54.840 0.007 0.000 0.863 111 L CB 0.089 42.111 42.059 -0.062 0.000 0.985 111 L HN 0.513 nan 8.230 nan 0.000 0.451 112 G N 1.753 110.539 108.800 -0.022 0.000 2.221 112 G HA2 -0.289 3.671 3.960 0.000 0.000 0.265 112 G HA3 -0.289 3.671 3.960 0.000 0.000 0.265 112 G C 0.185 175.034 174.900 -0.085 0.000 1.041 112 G CA 0.702 45.780 45.100 -0.037 0.000 0.807 112 G HN 0.499 nan 8.290 nan 0.000 0.502 113 I N -2.622 117.862 120.570 -0.144 0.000 2.982 113 I HA 0.918 5.088 4.170 0.000 0.000 0.312 113 I C 0.929 176.871 176.117 -0.291 0.000 1.041 113 I CA -1.021 60.183 61.300 -0.160 0.000 1.053 113 I CB 1.463 39.389 38.000 -0.123 0.000 1.248 113 I HN 0.178 nan 8.210 nan 0.000 0.471 114 G N 0.967 109.668 108.800 -0.166 0.000 2.594 114 G HA2 0.185 4.145 3.960 0.000 0.000 0.243 114 G HA3 0.185 4.145 3.960 0.000 0.000 0.243 114 G C -0.627 174.158 174.900 -0.191 0.000 1.229 114 G CA -0.320 44.704 45.100 -0.126 0.000 0.843 114 G HN 0.688 nan 8.290 nan 0.000 0.578 115 Y N -0.044 120.271 120.300 0.025 0.000 2.537 115 Y HA 0.142 4.692 4.550 0.000 0.000 0.303 115 Y C 2.021 177.936 175.900 0.025 0.000 1.176 115 Y CA -0.080 58.026 58.100 0.011 0.000 1.273 115 Y CB -0.290 38.150 38.460 -0.034 0.000 1.110 115 Y HN 0.651 nan 8.280 nan 0.000 0.518 116 H N -0.718 118.434 119.070 0.136 0.000 2.387 116 H HA -0.154 4.402 4.556 0.000 0.000 0.299 116 H C 2.027 177.498 175.328 0.238 0.000 1.090 116 H CA 1.973 58.119 56.048 0.163 0.000 1.332 116 H CB -0.222 29.580 29.762 0.067 0.000 1.386 116 H HN 0.361 nan 8.280 nan 0.000 0.516 117 I N 0.645 121.398 120.570 0.304 0.000 2.113 117 I HA -0.181 3.989 4.170 0.000 0.000 0.238 117 I C -0.469 175.824 176.117 0.294 0.000 1.070 117 I CA 1.030 62.474 61.300 0.241 0.000 1.332 117 I CB -1.243 36.846 38.000 0.149 0.000 1.044 117 I HN 0.255 nan 8.210 nan 0.000 0.402 118 P HA -0.214 nan 4.420 nan 0.000 0.217 118 P C 1.786 179.296 177.300 0.350 0.000 1.150 118 P CA 1.590 64.889 63.100 0.332 0.000 0.832 118 P CB -0.232 31.623 31.700 0.258 0.000 0.787 119 F N 1.413 121.484 119.950 0.202 0.000 2.102 119 F HA -0.132 4.395 4.527 0.000 0.000 0.298 119 F C 2.310 178.289 175.800 0.298 0.000 1.105 119 F CA 1.793 59.911 58.000 0.197 0.000 1.239 119 F CB -0.917 38.160 39.000 0.129 0.000 0.991 119 F HN -0.096 nan 8.300 nan 0.000 0.474 120 A N -0.006 122.999 122.820 0.307 0.000 1.902 120 A HA -0.213 4.107 4.320 0.000 0.000 0.217 120 A C 2.129 179.864 177.584 0.251 0.000 1.181 120 A CA 1.524 53.668 52.037 0.179 0.000 0.623 120 A CB -1.619 17.494 19.000 0.187 0.000 0.818 120 A HN 0.533 nan 8.150 nan 0.000 0.443 121 F N 1.355 121.381 119.950 0.128 0.000 2.216 121 F HA -0.067 4.460 4.527 0.000 0.000 0.300 121 F C 2.385 178.236 175.800 0.086 0.000 1.085 121 F CA 0.708 58.773 58.000 0.109 0.000 1.326 121 F CB -0.670 38.413 39.000 0.138 0.000 1.027 121 F HN 0.240 nan 8.300 nan 0.000 0.497 122 A N -0.511 122.266 122.820 -0.072 0.000 2.070 122 A HA -0.166 4.154 4.320 0.000 0.000 0.220 122 A C 2.040 179.478 177.584 -0.243 0.000 1.159 122 A CA 1.418 53.307 52.037 -0.247 0.000 0.656 122 A CB -1.444 17.431 19.000 -0.209 0.000 0.800 122 A HN 0.392 nan 8.150 nan 0.000 0.453 123 F N -0.048 119.765 119.950 -0.230 0.000 2.206 123 F HA -0.018 4.509 4.527 0.000 0.000 0.298 123 F C 2.707 178.451 175.800 -0.094 0.000 1.090 123 F CA 0.890 58.805 58.000 -0.142 0.000 1.323 123 F CB -0.463 38.466 39.000 -0.119 0.000 1.028 123 F HN 0.256 nan 8.300 nan 0.000 0.492 124 A N 0.166 123.017 122.820 0.052 0.000 1.930 124 A HA -0.121 4.199 4.320 0.000 0.000 0.217 124 A C 2.236 179.748 177.584 -0.121 0.000 1.175 124 A CA 1.418 53.453 52.037 -0.002 0.000 0.627 124 A CB -1.031 17.992 19.000 0.039 0.000 0.815 124 A HN 0.379 nan 8.150 nan 0.000 0.443 125 I N -0.706 119.679 120.570 -0.309 0.000 2.226 125 I HA -0.230 3.940 4.170 0.000 0.000 0.245 125 I C 2.431 178.537 176.117 -0.020 0.000 1.100 125 I CA 1.306 62.466 61.300 -0.233 0.000 1.374 125 I CB -0.255 37.538 38.000 -0.345 0.000 1.057 125 I HN 0.438 nan 8.210 nan 0.000 0.413 126 L N 1.099 122.284 121.223 -0.063 0.000 2.083 126 L HA -0.118 4.222 4.340 0.000 0.000 0.209 126 L C 2.529 179.445 176.870 0.078 0.000 1.083 126 L CA 1.966 56.811 54.840 0.007 0.000 0.752 126 L CB -0.575 41.421 42.059 -0.105 0.000 0.899 126 L HN 0.154 nan 8.230 nan 0.000 0.433 127 A N -0.943 121.926 122.820 0.083 0.000 1.877 127 A HA -0.276 4.044 4.320 0.000 0.000 0.216 127 A C 2.295 179.977 177.584 0.163 0.000 1.186 127 A CA 1.778 53.891 52.037 0.127 0.000 0.620 127 A CB -1.300 17.787 19.000 0.144 0.000 0.822 127 A HN 0.661 nan 8.150 nan 0.000 0.443 128 Y N 0.607 120.938 120.300 0.051 0.000 2.128 128 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 128 Y C 1.936 177.877 175.900 0.069 0.000 1.154 128 Y CA 1.981 60.141 58.100 0.099 0.000 1.149 128 Y CB -0.351 38.148 38.460 0.064 0.000 0.976 128 Y HN 0.207 nan 8.280 nan 0.000 0.505 129 L N -0.876 120.294 121.223 -0.090 0.000 2.141 129 L HA -0.221 4.119 4.340 0.000 0.000 0.209 129 L C 2.346 178.970 176.870 -0.411 0.000 1.094 129 L CA 1.681 56.295 54.840 -0.377 0.000 0.763 129 L CB -0.881 40.931 42.059 -0.413 0.000 0.908 129 L HN 0.234 nan 8.230 nan 0.000 0.437 130 T N 0.398 114.928 114.554 -0.040 0.000 2.684 130 T HA -0.170 4.180 4.350 0.000 0.000 0.267 130 T C 1.925 176.704 174.700 0.132 0.000 1.036 130 T CA 1.351 63.562 62.100 0.184 0.000 1.148 130 T CB -0.177 68.820 68.868 0.215 0.000 0.863 130 T HN 0.216 nan 8.240 nan 0.000 0.436 131 L N 1.015 122.305 121.223 0.112 0.000 2.131 131 L HA 0.040 4.380 4.340 0.000 0.000 0.206 131 L C 2.587 179.527 176.870 0.117 0.000 1.087 131 L CA 0.793 55.760 54.840 0.211 0.000 0.767 131 L CB -0.480 41.797 42.059 0.362 0.000 0.917 131 L HN 0.244 nan 8.230 nan 0.000 0.441 132 V N -3.980 115.873 119.914 -0.102 0.000 3.650 132 V HA 0.106 4.226 4.120 0.000 0.000 0.271 132 V C 1.399 177.553 176.094 0.099 0.000 1.281 132 V CA 0.454 62.715 62.300 -0.065 0.000 1.120 132 V CB 0.719 32.297 31.823 -0.408 0.000 0.856 132 V HN 0.319 nan 8.190 nan 0.000 0.443 133 L N -2.063 119.134 121.223 -0.045 0.000 2.678 133 L HA 0.529 4.869 4.340 0.000 0.000 0.187 133 L C 1.867 178.750 176.870 0.021 0.000 1.073 133 L CA 1.111 55.956 54.840 0.008 0.000 0.883 133 L CB -0.185 41.691 42.059 -0.306 0.000 1.501 133 L HN 0.072 nan 8.230 nan 0.000 0.488 134 F N 0.767 120.767 119.950 0.084 0.000 2.128 134 F HA 0.078 4.605 4.527 0.000 0.000 0.295 134 F C 2.794 178.622 175.800 0.046 0.000 1.100 134 F CA 1.654 59.684 58.000 0.049 0.000 1.260 134 F CB -0.876 38.141 39.000 0.027 0.000 1.009 134 F HN 0.057 nan 8.300 nan 0.000 0.476 135 R N 0.357 121.006 120.500 0.248 0.000 2.062 135 R HA -0.101 4.239 4.340 0.000 0.000 0.231 135 R C -0.548 175.831 176.300 0.132 0.000 1.136 135 R CA 1.502 57.711 56.100 0.182 0.000 0.948 135 R CB -1.444 28.983 30.300 0.212 0.000 0.845 135 R HN 0.118 nan 8.270 nan 0.000 0.430 136 P HA -0.163 nan 4.420 nan 0.000 0.215 136 P C 1.398 178.649 177.300 -0.082 0.000 1.157 136 P CA 1.191 64.361 63.100 0.117 0.000 0.874 136 P CB -0.000 31.798 31.700 0.163 0.000 0.790 137 V N -1.187 118.648 119.914 -0.130 0.000 2.343 137 V HA -0.243 3.877 4.120 0.000 0.000 0.247 137 V C 2.410 178.457 176.094 -0.077 0.000 1.051 137 V CA 1.850 64.036 62.300 -0.189 0.000 1.036 137 V CB -1.033 30.745 31.823 -0.074 0.000 0.654 137 V HN 0.110 nan 8.190 nan 0.000 0.451 138 M N -1.549 118.049 119.600 -0.004 0.000 2.296 138 M HA -0.137 4.343 4.480 0.000 0.000 0.265 138 M C 2.052 178.335 176.300 -0.028 0.000 1.064 138 M CA 1.762 57.062 55.300 -0.001 0.000 1.109 138 M CB -0.193 32.425 32.600 0.029 0.000 1.396 138 M HN 0.290 nan 8.290 nan 0.000 0.430 139 M N -1.428 118.146 119.600 -0.043 0.000 2.514 139 M HA 0.113 4.593 4.480 0.000 0.000 0.258 139 M C 1.248 177.552 176.300 0.007 0.000 1.119 139 M CA 0.809 56.049 55.300 -0.100 0.000 1.111 139 M CB 0.451 32.852 32.600 -0.331 0.000 1.390 139 M HN 0.526 nan 8.290 nan 0.000 0.475 140 G N 0.668 109.468 108.800 0.001 0.000 2.176 140 G HA2 -0.118 3.842 3.960 0.000 0.000 0.232 140 G HA3 -0.118 3.842 3.960 0.000 0.000 0.232 140 G C -0.008 174.856 174.900 -0.061 0.000 0.986 140 G CA -0.035 45.049 45.100 -0.027 0.000 0.643 140 G HN 0.720 nan 8.290 nan 0.000 0.522 141 A N -1.533 121.276 122.820 -0.017 0.000 2.574 141 A HA 0.642 4.962 4.320 0.000 0.000 0.297 141 A C 0.221 177.689 177.584 -0.192 0.000 1.062 141 A CA 0.070 52.003 52.037 -0.173 0.000 0.686 141 A CB 0.228 19.117 19.000 -0.185 0.000 1.285 141 A HN 0.568 nan 8.150 nan 0.000 0.403 142 W N 1.332 122.601 121.300 -0.051 0.000 2.465 142 W HA 0.078 4.738 4.660 -0.000 0.000 0.268 142 W C 2.081 178.403 176.519 -0.329 0.000 1.242 142 W CA 0.973 58.225 57.345 -0.154 0.000 1.248 142 W CB 0.241 29.580 29.460 -0.201 0.000 1.118 142 W HN 0.909 nan 8.180 nan 0.000 0.587 143 G N -0.337 108.371 108.800 -0.154 0.000 2.479 143 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 143 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 143 G C 0.877 175.639 174.900 -0.230 0.000 1.115 143 G CA 0.696 45.627 45.100 -0.281 0.000 0.757 143 G HN 0.301 nan 8.290 nan 0.000 0.560 144 Y N 1.097 121.444 120.300 0.079 0.000 2.561 144 Y HA 0.425 4.975 4.550 0.000 0.000 0.291 144 Y C 2.127 178.240 175.900 0.355 0.000 1.141 144 Y CA -0.630 57.606 58.100 0.226 0.000 1.303 144 Y CB -0.398 38.177 38.460 0.192 0.000 1.015 144 Y HN 0.253 nan 8.280 nan 0.000 0.547 145 A N 0.837 123.775 122.820 0.197 0.000 2.327 145 A HA 0.375 4.695 4.320 0.000 0.000 0.255 145 A C -0.103 177.288 177.584 -0.321 0.000 1.099 145 A CA -0.526 51.508 52.037 -0.004 0.000 0.801 145 A CB -0.391 18.552 19.000 -0.096 0.000 1.062 145 A HN 0.299 nan 8.150 nan 0.000 0.496 146 F N -0.203 119.275 119.950 -0.787 0.000 2.377 146 F HA 0.707 5.234 4.527 0.000 0.000 0.328 146 F C -2.393 173.114 175.800 -0.489 0.000 1.094 146 F CA -3.156 54.130 58.000 -1.189 0.000 1.093 146 F CB 0.349 38.424 39.000 -1.543 0.000 1.214 146 F HN 0.288 nan 8.300 nan 0.000 0.518 147 P HA 0.113 nan 4.420 nan 0.000 0.281 147 P C -1.564 175.721 177.300 -0.024 0.000 1.249 147 P CA -0.242 62.658 63.100 -0.332 0.000 0.810 147 P CB 0.707 32.076 31.700 -0.551 0.000 1.008 148 Y N 0.901 121.204 120.300 0.004 0.000 2.691 148 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 148 Y C 1.320 177.182 175.900 -0.063 0.000 1.148 148 Y CA -0.469 57.621 58.100 -0.017 0.000 1.430 148 Y CB -0.186 38.233 38.460 -0.069 0.000 1.303 148 Y HN 0.483 nan 8.280 nan 0.000 0.499 149 G N 1.030 109.908 108.800 0.130 0.000 2.732 149 G HA2 0.391 4.352 3.960 0.000 0.000 0.296 149 G HA3 0.391 4.352 3.960 0.000 0.000 0.296 149 G C 0.175 175.155 174.900 0.133 0.000 1.448 149 G CA -0.799 44.350 45.100 0.082 0.000 0.911 149 G HN 0.434 nan 8.290 nan 0.000 0.528 150 I N -0.492 120.083 120.570 0.009 0.000 2.127 150 I HA -0.174 3.996 4.170 0.000 0.000 0.241 150 I C 2.058 178.040 176.117 -0.223 0.000 1.075 150 I CA 1.792 62.979 61.300 -0.187 0.000 1.334 150 I CB -0.010 37.728 38.000 -0.435 0.000 1.040 150 I HN 0.660 nan 8.210 nan 0.000 0.405 151 W N -0.083 121.333 121.300 0.193 0.000 2.704 151 W HA -0.029 4.631 4.660 -0.000 0.000 0.266 151 W C 2.799 179.391 176.519 0.121 0.000 1.266 151 W CA 0.887 58.305 57.345 0.123 0.000 1.377 151 W CB -0.690 28.826 29.460 0.094 0.000 1.082 151 W HN 0.101 nan 8.180 nan 0.000 0.608 152 T N -2.019 112.730 114.554 0.325 0.000 2.915 152 T HA -0.266 4.084 4.350 0.000 0.000 0.269 152 T C 1.676 176.538 174.700 0.269 0.000 1.071 152 T CA 1.601 63.859 62.100 0.264 0.000 1.132 152 T CB -0.801 68.159 68.868 0.153 0.000 0.878 152 T HN 0.365 nan 8.240 nan 0.000 0.479 153 H N 1.623 120.788 119.070 0.158 0.000 2.457 153 H HA 0.142 4.698 4.556 0.000 0.000 0.294 153 H C 1.988 177.445 175.328 0.215 0.000 1.064 153 H CA 0.722 56.877 56.048 0.178 0.000 1.330 153 H CB -0.647 29.190 29.762 0.125 0.000 1.395 153 H HN 0.364 nan 8.280 nan 0.000 0.541 154 L N 0.686 121.749 121.223 -0.268 0.000 2.156 154 L HA -0.104 4.236 4.340 0.000 0.000 0.208 154 L C 2.048 178.975 176.870 0.096 0.000 1.095 154 L CA 1.062 55.818 54.840 -0.140 0.000 0.770 154 L CB -0.269 41.764 42.059 -0.042 0.000 0.914 154 L HN 0.155 nan 8.230 nan 0.000 0.439 155 D N -0.440 120.070 120.400 0.183 0.000 2.117 155 D HA -0.240 4.400 4.640 0.000 0.000 0.197 155 D C 1.763 178.201 176.300 0.230 0.000 0.987 155 D CA 1.126 55.246 54.000 0.200 0.000 0.829 155 D CB -0.259 40.675 40.800 0.224 0.000 0.961 155 D HN 0.422 nan 8.370 nan 0.000 0.460 156 W N 1.602 122.963 121.300 0.101 0.000 2.350 156 W HA -0.201 4.459 4.660 -0.000 0.000 0.289 156 W C 1.941 178.491 176.519 0.052 0.000 1.215 156 W CA 1.037 58.450 57.345 0.113 0.000 1.236 156 W CB -0.064 29.503 29.460 0.179 0.000 1.130 156 W HN -0.247 nan 8.180 nan 0.000 0.541 157 V N 0.081 120.134 119.914 0.232 0.000 2.307 157 V HA -0.315 3.805 4.120 0.000 0.000 0.245 157 V C 2.386 178.362 176.094 -0.196 0.000 1.045 157 V CA 2.300 64.588 62.300 -0.020 0.000 1.024 157 V CB -1.183 30.669 31.823 0.049 0.000 0.651 157 V HN 0.143 nan 8.190 nan 0.000 0.449 158 S N 0.403 116.070 115.700 -0.056 0.000 2.355 158 S HA -0.169 4.301 4.470 0.000 0.000 0.222 158 S C 1.884 176.504 174.600 0.033 0.000 1.031 158 S CA 1.445 59.645 58.200 -0.000 0.000 0.993 158 S CB -0.437 62.855 63.200 0.154 0.000 0.859 158 S HN 0.601 nan 8.310 nan 0.000 0.453 159 N N 1.215 119.913 118.700 -0.003 0.000 2.120 159 N HA -0.055 4.685 4.740 0.000 0.000 0.188 159 N C 1.805 177.231 175.510 -0.141 0.000 1.024 159 N CA 1.480 54.520 53.050 -0.016 0.000 0.852 159 N CB -0.967 37.516 38.487 -0.006 0.000 1.003 159 N HN 0.343 nan 8.380 nan 0.000 0.424 160 T N 0.028 114.350 114.554 -0.387 0.000 2.737 160 T HA -0.054 4.296 4.350 0.000 0.000 0.265 160 T C 1.941 176.494 174.700 -0.245 0.000 1.038 160 T CA 1.418 63.254 62.100 -0.440 0.000 1.144 160 T CB -0.750 67.504 68.868 -1.025 0.000 0.866 160 T HN 0.377 nan 8.240 nan 0.000 0.434 161 G N 0.186 108.716 108.800 -0.451 0.000 2.446 161 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 161 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 161 G C 1.211 176.085 174.900 -0.044 0.000 1.168 161 G CA 0.562 45.371 45.100 -0.484 0.000 0.771 161 G HN 0.465 nan 8.290 nan 0.000 0.551 162 Y N 1.388 121.690 120.300 0.002 0.000 2.497 162 Y HA -0.000 4.550 4.550 0.000 0.000 0.292 162 Y C 3.144 179.039 175.900 -0.008 0.000 1.137 162 Y CA 1.109 59.231 58.100 0.035 0.000 1.285 162 Y CB -0.549 37.907 38.460 -0.006 0.000 0.991 162 Y HN 0.117 nan 8.280 nan 0.000 0.556 163 T N -1.087 113.473 114.554 0.010 0.000 2.929 163 T HA -0.197 4.153 4.350 0.000 0.000 0.271 163 T C 0.443 174.839 174.700 -0.506 0.000 1.085 163 T CA 1.396 63.311 62.100 -0.308 0.000 1.125 163 T CB -0.388 68.157 68.868 -0.539 0.000 0.874 163 T HN 0.380 nan 8.240 nan 0.000 0.494 164 Y N 0.357 120.798 120.300 0.234 0.000 2.681 164 Y HA 0.481 5.031 4.550 0.000 0.000 0.267 164 Y C 1.511 177.607 175.900 0.326 0.000 1.166 164 Y CA -0.360 57.910 58.100 0.283 0.000 1.209 164 Y CB 0.067 38.790 38.460 0.439 0.000 1.161 164 Y HN 0.284 nan 8.280 nan 0.000 0.534 165 G N 1.240 110.245 108.800 0.342 0.000 2.488 165 G HA2 -0.333 3.627 3.960 0.000 0.000 0.237 165 G HA3 -0.333 3.627 3.960 0.000 0.000 0.237 165 G C -0.524 174.611 174.900 0.392 0.000 1.209 165 G CA -0.380 44.925 45.100 0.342 0.000 0.929 165 G HN 0.336 nan 8.290 nan 0.000 0.578 166 N N 1.107 120.029 118.700 0.370 0.000 2.399 166 N HA 0.357 5.097 4.740 0.000 0.000 0.259 166 N C 0.930 176.629 175.510 0.314 0.000 1.160 166 N CA -0.234 52.992 53.050 0.293 0.000 0.946 166 N CB -0.016 38.705 38.487 0.389 0.000 1.156 166 N HN 0.469 nan 8.380 nan 0.000 0.489 167 F N 3.120 123.020 119.950 -0.083 0.000 2.449 167 F HA -0.120 4.407 4.527 0.000 0.000 0.299 167 F C 1.639 177.272 175.800 -0.280 0.000 1.092 167 F CA 1.204 59.104 58.000 -0.166 0.000 1.446 167 F CB -0.111 38.677 39.000 -0.353 0.000 1.084 167 F HN 0.747 nan 8.300 nan 0.000 0.567 168 H N -2.774 116.246 119.070 -0.084 0.000 2.489 168 H HA -0.219 4.337 4.556 0.000 0.000 0.295 168 H C 1.347 176.501 175.328 -0.290 0.000 1.082 168 H CA 1.287 57.240 56.048 -0.157 0.000 1.295 168 H CB -0.140 29.506 29.762 -0.194 0.000 1.380 168 H HN 0.306 nan 8.280 nan 0.000 0.548 169 Y N 0.315 120.646 120.300 0.051 0.000 2.546 169 Y HA -0.060 4.491 4.550 0.000 0.000 0.287 169 Y C 1.143 177.027 175.900 -0.027 0.000 1.158 169 Y CA -0.162 58.036 58.100 0.162 0.000 1.307 169 Y CB 0.011 38.693 38.460 0.370 0.000 1.036 169 Y HN 0.150 nan 8.280 nan 0.000 0.532 170 N N 2.702 120.989 118.700 -0.688 0.000 2.438 170 N HA -0.022 4.718 4.740 0.000 0.000 0.267 170 N C -1.700 173.303 175.510 -0.844 0.000 1.222 170 N CA -1.646 50.401 53.050 -1.671 0.000 0.930 170 N CB 1.047 38.142 38.487 -2.320 0.000 1.083 170 N HN 0.049 nan 8.380 nan 0.000 0.476 171 P HA -0.132 nan 4.420 nan 0.000 0.218 171 P C 0.691 177.791 177.300 -0.333 0.000 1.148 171 P CA 1.099 63.947 63.100 -0.420 0.000 0.822 171 P CB 0.197 31.462 31.700 -0.726 0.000 0.784 172 A N -0.631 121.938 122.820 -0.418 0.000 2.016 172 A HA -0.169 4.151 4.320 0.000 0.000 0.217 172 A C 2.388 179.930 177.584 -0.071 0.000 1.162 172 A CA 0.973 52.913 52.037 -0.161 0.000 0.662 172 A CB -1.702 17.235 19.000 -0.106 0.000 0.812 172 A HN 0.222 nan 8.150 nan 0.000 0.450 173 H N -0.469 118.428 119.070 -0.288 0.000 2.395 173 H HA 0.033 4.589 4.556 0.000 0.000 0.299 173 H C 1.909 177.145 175.328 -0.152 0.000 1.070 173 H CA 1.674 57.613 56.048 -0.181 0.000 1.356 173 H CB -0.101 29.479 29.762 -0.303 0.000 1.401 173 H HN 0.454 nan 8.280 nan 0.000 0.524 174 M N 0.102 119.635 119.600 -0.112 0.000 2.086 174 M HA -0.169 4.311 4.480 0.000 0.000 0.261 174 M C 2.563 178.730 176.300 -0.222 0.000 1.067 174 M CA 1.552 56.754 55.300 -0.163 0.000 1.116 174 M CB -0.163 32.370 32.600 -0.111 0.000 1.348 174 M HN 0.206 nan 8.290 nan 0.000 0.407 175 I N -0.065 120.368 120.570 -0.228 0.000 2.226 175 I HA -0.266 3.904 4.170 0.000 0.000 0.245 175 I C 2.700 178.705 176.117 -0.187 0.000 1.100 175 I CA 1.202 62.301 61.300 -0.335 0.000 1.374 175 I CB -0.619 37.044 38.000 -0.562 0.000 1.057 175 I HN 0.272 nan 8.210 nan 0.000 0.413 176 A N 1.149 123.949 122.820 -0.033 0.000 1.877 176 A HA -0.188 4.132 4.320 0.000 0.000 0.216 176 A C 2.306 179.948 177.584 0.097 0.000 1.186 176 A CA 1.564 53.699 52.037 0.163 0.000 0.620 176 A CB -0.858 18.265 19.000 0.205 0.000 0.822 176 A HN 0.385 nan 8.150 nan 0.000 0.443 177 I N -0.273 120.192 120.570 -0.175 0.000 2.286 177 I HA -0.223 3.947 4.170 0.000 0.000 0.248 177 I C 2.629 178.473 176.117 -0.455 0.000 1.115 177 I CA 1.340 62.401 61.300 -0.399 0.000 1.392 177 I CB -0.265 37.364 38.000 -0.618 0.000 1.065 177 I HN 0.241 nan 8.210 nan 0.000 0.418 178 S N 0.552 116.057 115.700 -0.323 0.000 2.368 178 S HA -0.136 4.334 4.470 0.000 0.000 0.225 178 S C 1.817 176.286 174.600 -0.219 0.000 1.030 178 S CA 1.401 59.423 58.200 -0.296 0.000 0.999 178 S CB -0.302 62.660 63.200 -0.398 0.000 0.844 178 S HN 0.260 nan 8.310 nan 0.000 0.459 179 F N 0.732 120.610 119.950 -0.119 0.000 2.134 179 F HA 0.024 4.551 4.527 0.000 0.000 0.299 179 F C 1.880 177.607 175.800 -0.121 0.000 1.097 179 F CA 0.628 58.557 58.000 -0.118 0.000 1.264 179 F CB -0.829 38.090 39.000 -0.136 0.000 1.001 179 F HN 0.142 nan 8.300 nan 0.000 0.479 180 F N -0.914 119.089 119.950 0.089 0.000 2.095 180 F HA -0.238 4.289 4.527 0.000 0.000 0.298 180 F C 2.295 178.198 175.800 0.172 0.000 1.104 180 F CA 1.384 59.423 58.000 0.065 0.000 1.232 180 F CB -0.930 38.046 39.000 -0.039 0.000 0.987 180 F HN -0.131 nan 8.300 nan 0.000 0.475 181 F N -0.080 119.989 119.950 0.198 0.000 2.186 181 F HA -0.124 4.403 4.527 0.000 0.000 0.299 181 F C 2.588 178.431 175.800 0.071 0.000 1.090 181 F CA 1.329 59.392 58.000 0.105 0.000 1.307 181 F CB -1.897 37.129 39.000 0.042 0.000 1.019 181 F HN -0.122 nan 8.300 nan 0.000 0.489 182 T N -0.150 114.544 114.554 0.233 0.000 2.821 182 T HA -0.185 4.165 4.350 0.000 0.000 0.267 182 T C 2.042 176.823 174.700 0.136 0.000 1.046 182 T CA 1.269 63.451 62.100 0.137 0.000 1.139 182 T CB -0.406 68.496 68.868 0.058 0.000 0.871 182 T HN 0.295 nan 8.240 nan 0.000 0.454 183 N N 1.390 120.179 118.700 0.147 0.000 2.058 183 N HA -0.139 4.601 4.740 0.000 0.000 0.191 183 N C 2.169 177.754 175.510 0.124 0.000 1.037 183 N CA 1.581 54.697 53.050 0.111 0.000 0.848 183 N CB -0.232 38.294 38.487 0.065 0.000 1.021 183 N HN 0.375 nan 8.380 nan 0.000 0.422 184 A N 1.502 124.424 122.820 0.169 0.000 1.933 184 A HA -0.129 4.191 4.320 0.000 0.000 0.218 184 A C 2.203 179.856 177.584 0.114 0.000 1.175 184 A CA 1.050 53.177 52.037 0.149 0.000 0.628 184 A CB -0.794 18.308 19.000 0.171 0.000 0.814 184 A HN 0.402 nan 8.150 nan 0.000 0.444 185 L N 0.001 121.293 121.223 0.114 0.000 1.989 185 L HA -0.123 4.217 4.340 0.000 0.000 0.211 185 L C 2.636 179.566 176.870 0.101 0.000 1.071 185 L CA 2.503 57.402 54.840 0.098 0.000 0.749 185 L CB -1.175 40.942 42.059 0.096 0.000 0.890 185 L HN 0.343 nan 8.230 nan 0.000 0.431 186 A N -0.924 121.949 122.820 0.089 0.000 1.933 186 A HA -0.178 4.142 4.320 0.000 0.000 0.218 186 A C 2.254 179.883 177.584 0.075 0.000 1.175 186 A CA 1.822 53.897 52.037 0.064 0.000 0.628 186 A CB -0.930 18.088 19.000 0.030 0.000 0.814 186 A HN 0.516 nan 8.150 nan 0.000 0.444 187 L N -0.376 120.898 121.223 0.085 0.000 2.027 187 L HA 0.001 4.341 4.340 0.000 0.000 0.206 187 L C 2.691 179.621 176.870 0.101 0.000 1.074 187 L CA 2.084 56.984 54.840 0.100 0.000 0.745 187 L CB -0.749 41.366 42.059 0.094 0.000 0.898 187 L HN 0.325 nan 8.230 nan 0.000 0.433 188 A N -0.482 122.391 122.820 0.088 0.000 1.877 188 A HA -0.178 4.142 4.320 0.000 0.000 0.216 188 A C 2.271 179.904 177.584 0.081 0.000 1.186 188 A CA 2.040 54.121 52.037 0.074 0.000 0.620 188 A CB -0.944 18.099 19.000 0.071 0.000 0.822 188 A HN 0.486 nan 8.150 nan 0.000 0.443 189 L N -1.599 119.695 121.223 0.118 0.000 2.017 189 L HA -0.222 4.118 4.340 0.000 0.000 0.208 189 L C 2.702 179.639 176.870 0.112 0.000 1.073 189 L CA 1.855 56.793 54.840 0.164 0.000 0.745 189 L CB -0.692 41.502 42.059 0.225 0.000 0.894 189 L HN 0.642 nan 8.230 nan 0.000 0.432 190 H N 0.025 119.084 119.070 -0.019 0.000 2.319 190 H HA -0.137 4.419 4.556 0.000 0.000 0.299 190 H C 2.038 177.345 175.328 -0.034 0.000 1.092 190 H CA 1.711 57.717 56.048 -0.071 0.000 1.302 190 H CB -0.441 29.249 29.762 -0.120 0.000 1.373 190 H HN 0.225 nan 8.280 nan 0.000 0.497 191 G N -0.155 108.552 108.800 -0.155 0.000 2.421 191 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 191 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 191 G C 1.954 176.769 174.900 -0.142 0.000 1.171 191 G CA 1.164 46.160 45.100 -0.173 0.000 0.775 191 G HN 0.634 nan 8.290 nan 0.000 0.543 192 A N 0.255 123.033 122.820 -0.071 0.000 1.902 192 A HA 0.060 4.380 4.320 0.000 0.000 0.217 192 A C 2.362 179.883 177.584 -0.104 0.000 1.181 192 A CA 1.705 53.705 52.037 -0.061 0.000 0.623 192 A CB -0.468 18.527 19.000 -0.008 0.000 0.818 192 A HN 0.395 nan 8.150 nan 0.000 0.443 193 L N -0.064 121.106 121.223 -0.089 0.000 1.961 193 L HA -0.128 4.212 4.340 0.000 0.000 0.210 193 L C 2.480 179.271 176.870 -0.132 0.000 1.072 193 L CA 2.125 56.906 54.840 -0.098 0.000 0.749 193 L CB -0.693 41.375 42.059 0.015 0.000 0.889 193 L HN 0.168 nan 8.230 nan 0.000 0.432 194 V N -0.241 119.567 119.914 -0.177 0.000 2.332 194 V HA -0.332 3.788 4.120 0.000 0.000 0.248 194 V C 2.577 178.598 176.094 -0.121 0.000 1.055 194 V CA 2.090 64.298 62.300 -0.153 0.000 1.038 194 V CB -0.609 31.080 31.823 -0.223 0.000 0.651 194 V HN 0.446 nan 8.190 nan 0.000 0.450 195 L N 0.655 121.803 121.223 -0.126 0.000 2.093 195 L HA -0.136 4.204 4.340 0.000 0.000 0.208 195 L C 2.692 179.503 176.870 -0.099 0.000 1.085 195 L CA 1.781 56.563 54.840 -0.097 0.000 0.755 195 L CB -0.678 41.330 42.059 -0.085 0.000 0.904 195 L HN 0.577 nan 8.230 nan 0.000 0.435 196 S N -0.227 115.399 115.700 -0.124 0.000 2.423 196 S HA -0.079 4.391 4.470 0.000 0.000 0.231 196 S C 2.021 176.541 174.600 -0.134 0.000 1.014 196 S CA 0.733 58.846 58.200 -0.145 0.000 0.965 196 S CB -0.149 62.917 63.200 -0.223 0.000 0.785 196 S HN 0.343 nan 8.310 nan 0.000 0.495 197 A N 1.610 124.358 122.820 -0.120 0.000 1.903 197 A HA 0.619 4.939 4.320 0.000 0.000 0.213 197 A C 2.425 179.950 177.584 -0.097 0.000 1.185 197 A CA 1.025 52.998 52.037 -0.106 0.000 0.628 197 A CB -1.179 17.779 19.000 -0.070 0.000 0.830 197 A HN 0.796 nan 8.150 nan 0.000 0.446 198 A N -0.274 122.497 122.820 -0.080 0.000 2.067 198 A HA 0.057 4.377 4.320 0.000 0.000 0.217 198 A C 0.502 178.048 177.584 -0.063 0.000 1.156 198 A CA 1.010 53.007 52.037 -0.066 0.000 0.683 198 A CB -0.303 18.663 19.000 -0.055 0.000 0.808 198 A HN 0.548 nan 8.150 nan 0.000 0.455 199 N N 0.480 119.139 118.700 -0.069 0.000 2.841 199 N HA 0.332 5.072 4.740 0.000 0.000 0.257 199 N C -2.926 172.544 175.510 -0.066 0.000 1.396 199 N CA -1.043 51.971 53.050 -0.059 0.000 0.823 199 N CB 1.627 40.084 38.487 -0.050 0.000 1.162 199 N HN 0.283 nan 8.380 nan 0.000 0.503 200 P HA 0.144 nan 4.420 nan 0.000 0.289 200 P C -0.244 177.025 177.300 -0.051 0.000 1.299 200 P CA -0.388 62.669 63.100 -0.072 0.000 0.766 200 P CB 0.977 32.623 31.700 -0.090 0.000 1.226 201 E N -0.139 120.035 120.200 -0.043 0.000 2.459 201 E HA -0.033 4.317 4.350 0.000 0.000 0.264 201 E C -0.019 176.565 176.600 -0.026 0.000 1.055 201 E CA 0.225 56.608 56.400 -0.028 0.000 0.957 201 E CB 0.068 29.757 29.700 -0.018 0.000 0.952 201 E HN 0.234 nan 8.360 nan 0.000 0.448 202 K N 0.782 121.170 120.400 -0.020 0.000 2.504 202 K HA -0.014 4.306 4.320 0.000 0.000 0.278 202 K C 0.968 177.558 176.600 -0.016 0.000 1.025 202 K CA 1.046 57.322 56.287 -0.018 0.000 1.093 202 K CB 0.046 32.538 32.500 -0.013 0.000 0.873 202 K HN 0.830 nan 8.250 nan 0.000 0.483 203 G N 2.253 111.043 108.800 -0.017 0.000 2.225 203 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 203 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 203 G C -0.083 174.807 174.900 -0.018 0.000 0.988 203 G CA 0.027 45.118 45.100 -0.015 0.000 0.625 203 G HN 0.516 nan 8.290 nan 0.000 0.527 204 K N 0.815 121.200 120.400 -0.024 0.000 2.090 204 K HA 0.506 4.826 4.320 0.000 0.000 0.250 204 K C 0.249 176.825 176.600 -0.039 0.000 1.004 204 K CA -0.525 55.744 56.287 -0.030 0.000 0.919 204 K CB 0.959 33.438 32.500 -0.036 0.000 1.045 204 K HN 0.370 nan 8.250 nan 0.000 0.471 205 E N 1.105 121.279 120.200 -0.043 0.000 2.373 205 E HA 0.091 4.441 4.350 0.000 0.000 0.263 205 E C -0.174 176.377 176.600 -0.081 0.000 1.073 205 E CA -0.199 56.172 56.400 -0.049 0.000 0.894 205 E CB 0.592 30.269 29.700 -0.038 0.000 1.008 205 E HN 0.271 nan 8.360 nan 0.000 0.420 206 M N 2.348 121.904 119.600 -0.073 0.000 2.248 206 M HA -0.018 4.462 4.480 0.000 0.000 0.343 206 M C 0.376 176.589 176.300 -0.147 0.000 1.243 206 M CA 0.270 55.514 55.300 -0.092 0.000 1.025 206 M CB 0.195 32.756 32.600 -0.064 0.000 1.759 206 M HN 0.271 nan 8.290 nan 0.000 0.452 207 R N 1.281 121.655 120.500 -0.211 0.000 2.747 207 R HA 0.419 4.759 4.340 0.000 0.000 0.278 207 R C 0.300 176.508 176.300 -0.153 0.000 1.153 207 R CA -0.256 55.615 56.100 -0.382 0.000 1.206 207 R CB 0.097 30.168 30.300 -0.382 0.000 1.161 207 R HN 0.807 nan 8.270 nan 0.000 0.589 208 T N -3.226 111.313 114.554 -0.025 0.000 2.888 208 T HA 0.441 4.791 4.350 0.000 0.000 0.288 208 T C -2.024 172.765 174.700 0.148 0.000 1.063 208 T CA -1.835 60.336 62.100 0.118 0.000 1.010 208 T CB 1.993 70.991 68.868 0.217 0.000 1.214 208 T HN 0.230 nan 8.240 nan 0.000 0.533 209 P HA -0.032 nan 4.420 nan 0.000 0.219 209 P C 0.515 177.873 177.300 0.096 0.000 1.146 209 P CA 1.142 64.291 63.100 0.082 0.000 0.808 209 P CB -0.113 31.619 31.700 0.053 0.000 0.779 210 D N -1.188 119.272 120.400 0.100 0.000 2.144 210 D HA -0.155 4.485 4.640 0.000 0.000 0.200 210 D C 1.806 178.133 176.300 0.045 0.000 0.978 210 D CA 1.236 55.261 54.000 0.042 0.000 0.833 210 D CB -1.163 39.629 40.800 -0.014 0.000 0.961 210 D HN 0.333 nan 8.370 nan 0.000 0.470 211 H N 0.651 119.750 119.070 0.049 0.000 2.423 211 H HA 0.036 4.592 4.556 0.000 0.000 0.297 211 H C 1.836 177.236 175.328 0.121 0.000 1.075 211 H CA 1.136 57.227 56.048 0.072 0.000 1.342 211 H CB 0.015 29.806 29.762 0.049 0.000 1.395 211 H HN 0.259 nan 8.280 nan 0.000 0.530 212 E N 0.233 120.567 120.200 0.223 0.000 2.077 212 E HA -0.159 4.191 4.350 0.000 0.000 0.193 212 E C 1.433 178.180 176.600 0.245 0.000 0.989 212 E CA 1.186 57.710 56.400 0.206 0.000 0.800 212 E CB 0.082 29.854 29.700 0.120 0.000 0.746 212 E HN 0.510 nan 8.360 nan 0.000 0.452 213 D N 0.041 120.527 120.400 0.144 0.000 2.144 213 D HA -0.093 4.547 4.640 0.000 0.000 0.200 213 D C 1.976 178.350 176.300 0.125 0.000 0.978 213 D CA 1.185 55.244 54.000 0.099 0.000 0.833 213 D CB -0.317 40.498 40.800 0.025 0.000 0.961 213 D HN 0.094 nan 8.370 nan 0.000 0.470 214 T N 0.702 115.324 114.554 0.113 0.000 2.746 214 T HA -0.151 4.199 4.350 0.000 0.000 0.267 214 T C 1.721 176.491 174.700 0.116 0.000 1.039 214 T CA 0.623 62.771 62.100 0.080 0.000 1.142 214 T CB -0.469 68.416 68.868 0.029 0.000 0.866 214 T HN 0.132 nan 8.240 nan 0.000 0.444 215 F N 0.929 120.926 119.950 0.078 0.000 2.126 215 F HA -0.076 4.451 4.527 0.000 0.000 0.299 215 F C 1.751 177.557 175.800 0.010 0.000 1.096 215 F CA 1.135 59.169 58.000 0.057 0.000 1.255 215 F CB -0.451 38.611 39.000 0.103 0.000 0.997 215 F HN 0.092 nan 8.300 nan 0.000 0.479 216 F N 0.552 120.513 119.950 0.019 0.000 2.325 216 F HA 0.012 4.539 4.527 0.000 0.000 0.299 216 F C 2.452 178.182 175.800 -0.117 0.000 1.090 216 F CA 1.132 59.085 58.000 -0.079 0.000 1.392 216 F CB -0.316 38.711 39.000 0.044 0.000 1.053 216 F HN -0.179 nan 8.300 nan 0.000 0.521 217 R N -0.252 120.269 120.500 0.036 0.000 2.093 217 R HA -0.104 4.236 4.340 0.000 0.000 0.224 217 R C 1.726 177.977 176.300 -0.081 0.000 1.101 217 R CA 1.305 57.408 56.100 0.004 0.000 0.979 217 R CB -0.427 29.883 30.300 0.017 0.000 0.877 217 R HN 0.156 nan 8.270 nan 0.000 0.441 218 D N 0.977 121.292 120.400 -0.142 0.000 2.092 218 D HA -0.175 4.465 4.640 0.000 0.000 0.193 218 D C 1.800 177.944 176.300 -0.259 0.000 0.994 218 D CA 1.048 54.940 54.000 -0.180 0.000 0.828 218 D CB -0.148 40.535 40.800 -0.195 0.000 0.963 218 D HN 0.011 nan 8.370 nan 0.000 0.450 219 L N 0.059 121.008 121.223 -0.457 0.000 2.005 219 L HA -0.108 4.232 4.340 0.000 0.000 0.207 219 L C 1.892 178.573 176.870 -0.315 0.000 1.072 219 L CA 1.458 55.997 54.840 -0.502 0.000 0.744 219 L CB -0.011 41.500 42.059 -0.914 0.000 0.895 219 L HN 0.113 nan 8.230 nan 0.000 0.433 220 V N -4.937 114.834 119.914 -0.238 0.000 3.398 220 V HA 0.602 4.722 4.120 0.000 0.000 0.298 220 V C 1.126 177.234 176.094 0.024 0.000 1.496 220 V CA 0.192 62.446 62.300 -0.077 0.000 1.044 220 V CB -0.184 31.637 31.823 -0.003 0.000 0.880 220 V HN 0.484 nan 8.190 nan 0.000 0.443 221 G N -0.056 108.756 108.800 0.020 0.000 2.143 221 G HA2 -0.314 3.646 3.960 0.000 0.000 0.249 221 G HA3 -0.314 3.646 3.960 0.000 0.000 0.249 221 G C -0.327 174.692 174.900 0.198 0.000 0.981 221 G CA 0.755 45.900 45.100 0.076 0.000 0.665 221 G HN 1.426 nan 8.290 nan 0.000 0.528 222 Y N -0.175 120.172 120.300 0.077 0.000 2.558 222 Y HA 0.619 5.169 4.550 0.000 0.000 0.333 222 Y C -0.881 175.123 175.900 0.174 0.000 1.125 222 Y CA -0.570 57.589 58.100 0.098 0.000 1.039 222 Y CB 1.759 40.264 38.460 0.074 0.000 1.331 222 Y HN 0.633 nan 8.280 nan 0.000 0.456 223 S N 5.989 121.247 115.700 -0.736 0.000 2.672 223 S HA 0.371 4.841 4.470 0.000 0.000 0.291 223 S C 0.054 174.060 174.600 -0.990 0.000 1.145 223 S CA -0.649 57.220 58.200 -0.553 0.000 1.013 223 S CB 0.999 64.081 63.200 -0.196 0.000 1.017 223 S HN 0.874 nan 8.310 nan 0.000 0.487 224 I N 4.513 124.697 120.570 -0.643 0.000 2.830 224 I HA 0.276 4.446 4.170 0.000 0.000 0.263 224 I C 0.939 176.930 176.117 -0.211 0.000 1.230 224 I CA 1.493 62.590 61.300 -0.338 0.000 1.480 224 I CB -0.368 37.598 38.000 -0.057 0.000 1.095 224 I HN 1.044 nan 8.210 nan 0.000 0.455 225 G N -0.255 108.417 108.800 -0.213 0.000 2.699 225 G HA2 -0.277 3.683 3.960 0.000 0.000 0.686 225 G HA3 -0.277 3.683 3.960 0.000 0.000 0.686 225 G C 0.459 175.311 174.900 -0.080 0.000 1.301 225 G CA -0.077 44.956 45.100 -0.113 0.000 0.816 225 G HN 0.310 nan 8.290 nan 0.000 0.595 226 T N -1.348 113.195 114.554 -0.018 0.000 2.777 226 T HA -0.030 4.320 4.350 0.000 0.000 0.266 226 T C 2.461 177.232 174.700 0.117 0.000 1.040 226 T CA 2.296 64.425 62.100 0.049 0.000 1.141 226 T CB -0.135 68.784 68.868 0.084 0.000 0.868 226 T HN 1.341 nan 8.240 nan 0.000 0.444 227 L N 2.145 123.405 121.223 0.063 0.000 2.044 227 L HA 0.352 4.692 4.340 0.000 0.000 0.205 227 L C 2.782 179.673 176.870 0.035 0.000 1.075 227 L CA 2.084 56.964 54.840 0.067 0.000 0.747 227 L CB -1.345 40.724 42.059 0.015 0.000 0.903 227 L HN 0.387 nan 8.230 nan 0.000 0.435 228 G N -0.321 108.471 108.800 -0.014 0.000 2.442 228 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 228 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 228 G C 1.602 176.444 174.900 -0.097 0.000 1.141 228 G CA 1.052 46.131 45.100 -0.035 0.000 0.763 228 G HN 0.437 nan 8.290 nan 0.000 0.554 229 I N 0.123 120.572 120.570 -0.202 0.000 2.493 229 I HA 0.001 4.171 4.170 0.000 0.000 0.254 229 I C 2.300 178.132 176.117 -0.475 0.000 1.160 229 I CA 1.000 62.079 61.300 -0.368 0.000 1.445 229 I CB -0.254 37.432 38.000 -0.522 0.000 1.086 229 I HN 0.280 nan 8.210 nan 0.000 0.433 230 H N -0.373 118.560 119.070 -0.228 0.000 2.403 230 H HA 0.117 4.673 4.556 0.000 0.000 0.298 230 H C 2.190 177.443 175.328 -0.124 0.000 1.059 230 H CA 1.071 57.002 56.048 -0.195 0.000 1.363 230 H CB -0.002 29.661 29.762 -0.165 0.000 1.410 230 H HN 0.190 nan 8.280 nan 0.000 0.528 231 R N 0.023 120.521 120.500 -0.003 0.000 2.090 231 R HA -0.070 4.270 4.340 0.000 0.000 0.228 231 R C 1.950 178.233 176.300 -0.029 0.000 1.110 231 R CA 0.829 56.923 56.100 -0.010 0.000 0.973 231 R CB -0.312 29.985 30.300 -0.005 0.000 0.869 231 R HN 0.215 nan 8.270 nan 0.000 0.440 232 L N 0.620 121.812 121.223 -0.053 0.000 2.027 232 L HA 0.014 4.354 4.340 0.000 0.000 0.206 232 L C 2.226 179.066 176.870 -0.050 0.000 1.074 232 L CA 2.007 56.821 54.840 -0.044 0.000 0.745 232 L CB -0.954 41.072 42.059 -0.055 0.000 0.898 232 L HN 0.155 nan 8.230 nan 0.000 0.433 233 G N -0.386 108.364 108.800 -0.084 0.000 2.446 233 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 233 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 233 G C 1.584 176.456 174.900 -0.047 0.000 1.168 233 G CA 1.034 46.094 45.100 -0.065 0.000 0.771 233 G HN 0.388 nan 8.290 nan 0.000 0.551 234 L N 0.249 121.449 121.223 -0.040 0.000 2.012 234 L HA 0.032 4.372 4.340 0.000 0.000 0.210 234 L C 2.628 179.439 176.870 -0.098 0.000 1.073 234 L CA 1.352 56.168 54.840 -0.041 0.000 0.748 234 L CB -0.474 41.585 42.059 -0.000 0.000 0.891 234 L HN 0.099 nan 8.230 nan 0.000 0.431 235 L N -1.068 120.099 121.223 -0.093 0.000 2.017 235 L HA -0.219 4.121 4.340 0.000 0.000 0.208 235 L C 2.588 179.341 176.870 -0.195 0.000 1.073 235 L CA 1.755 56.513 54.840 -0.137 0.000 0.745 235 L CB -0.840 41.174 42.059 -0.074 0.000 0.894 235 L HN 0.365 nan 8.230 nan 0.000 0.432 236 L N -1.011 120.151 121.223 -0.102 0.000 1.989 236 L HA -0.267 4.073 4.340 0.000 0.000 0.211 236 L C 2.685 179.443 176.870 -0.185 0.000 1.071 236 L CA 1.408 56.214 54.840 -0.057 0.000 0.749 236 L CB -0.691 41.407 42.059 0.064 0.000 0.890 236 L HN 0.219 nan 8.230 nan 0.000 0.431 237 S N -0.079 115.521 115.700 -0.167 0.000 2.359 237 S HA -0.136 4.334 4.470 0.000 0.000 0.224 237 S C 1.961 176.405 174.600 -0.259 0.000 1.035 237 S CA 1.259 59.337 58.200 -0.204 0.000 1.018 237 S CB -0.265 62.871 63.200 -0.106 0.000 0.876 237 S HN 0.272 nan 8.310 nan 0.000 0.448 238 L N 0.756 121.798 121.223 -0.303 0.000 2.056 238 L HA -0.067 4.273 4.340 0.000 0.000 0.207 238 L C 2.532 179.222 176.870 -0.302 0.000 1.078 238 L CA 0.961 55.539 54.840 -0.436 0.000 0.749 238 L CB -0.683 40.899 42.059 -0.795 0.000 0.901 238 L HN 0.271 nan 8.230 nan 0.000 0.433 239 S N 0.117 115.588 115.700 -0.382 0.000 2.368 239 S HA -0.141 4.329 4.470 0.000 0.000 0.225 239 S C 2.217 176.703 174.600 -0.190 0.000 1.030 239 S CA 1.170 59.111 58.200 -0.432 0.000 0.999 239 S CB -0.224 62.309 63.200 -1.112 0.000 0.844 239 S HN 0.487 nan 8.310 nan 0.000 0.459 240 A N 0.952 123.592 122.820 -0.301 0.000 1.908 240 A HA -0.064 4.256 4.320 0.000 0.000 0.218 240 A C 2.286 179.841 177.584 -0.049 0.000 1.181 240 A CA 1.582 53.452 52.037 -0.278 0.000 0.627 240 A CB -0.772 17.595 19.000 -1.055 0.000 0.818 240 A HN 0.365 nan 8.150 nan 0.000 0.445 241 V N -1.560 118.343 119.914 -0.018 0.000 2.719 241 V HA -0.125 3.995 4.120 0.000 0.000 0.252 241 V C 2.162 178.375 176.094 0.197 0.000 1.065 241 V CA 1.595 63.996 62.300 0.167 0.000 1.086 241 V CB -0.775 31.153 31.823 0.174 0.000 0.700 241 V HN 0.630 nan 8.190 nan 0.000 0.467 242 F N 0.507 120.484 119.950 0.046 0.000 2.113 242 F HA -0.131 4.396 4.527 0.000 0.000 0.297 242 F C 1.968 177.675 175.800 -0.156 0.000 1.103 242 F CA 1.683 59.651 58.000 -0.054 0.000 1.248 242 F CB -0.330 38.576 39.000 -0.157 0.000 0.999 242 F HN 0.153 nan 8.300 nan 0.000 0.475 243 F N 0.106 120.095 119.950 0.066 0.000 2.293 243 F HA -0.119 4.408 4.527 0.000 0.000 0.300 243 F C 2.627 178.423 175.800 -0.007 0.000 1.086 243 F CA 1.334 59.341 58.000 0.011 0.000 1.375 243 F CB -1.045 38.044 39.000 0.149 0.000 1.045 243 F HN -0.091 nan 8.300 nan 0.000 0.516 244 S N -0.020 115.807 115.700 0.212 0.000 2.345 244 S HA -0.160 4.310 4.470 0.000 0.000 0.220 244 S C 2.437 177.108 174.600 0.120 0.000 1.031 244 S CA 1.087 59.413 58.200 0.209 0.000 0.996 244 S CB -0.768 62.601 63.200 0.281 0.000 0.882 244 S HN 0.350 nan 8.310 nan 0.000 0.445 245 A N 1.208 124.050 122.820 0.037 0.000 1.940 245 A HA -0.114 4.206 4.320 0.000 0.000 0.219 245 A C 2.143 179.682 177.584 -0.075 0.000 1.176 245 A CA 1.572 53.605 52.037 -0.007 0.000 0.631 245 A CB -0.734 18.222 19.000 -0.073 0.000 0.814 245 A HN 0.422 nan 8.150 nan 0.000 0.446 246 L N 0.381 121.473 121.223 -0.218 0.000 2.027 246 L HA -0.175 4.165 4.340 0.000 0.000 0.206 246 L C 2.748 179.584 176.870 -0.057 0.000 1.074 246 L CA 2.382 57.089 54.840 -0.221 0.000 0.745 246 L CB -0.776 41.050 42.059 -0.390 0.000 0.898 246 L HN 0.668 nan 8.230 nan 0.000 0.433 247 C N -0.786 118.513 119.300 -0.000 0.000 2.410 247 C HA -0.144 4.316 4.460 0.000 0.000 0.281 247 C C 2.446 177.494 174.990 0.097 0.000 1.318 247 C CA 0.750 59.764 59.018 -0.007 0.000 1.776 247 C CB -0.947 26.820 27.740 0.046 0.000 1.942 247 C HN 0.605 nan 8.230 nan 0.000 0.508 248 M N -0.078 119.616 119.600 0.157 0.000 2.466 248 M HA 0.184 4.664 4.480 0.000 0.000 0.265 248 M C 2.065 178.464 176.300 0.165 0.000 1.122 248 M CA 0.812 56.241 55.300 0.216 0.000 1.157 248 M CB -1.063 31.685 32.600 0.247 0.000 1.352 248 M HN 0.444 nan 8.290 nan 0.000 0.464 249 I N 1.802 122.437 120.570 0.107 0.000 2.361 249 I HA -0.219 3.951 4.170 0.000 0.000 0.251 249 I C 2.066 178.235 176.117 0.086 0.000 1.133 249 I CA 1.205 62.558 61.300 0.087 0.000 1.413 249 I CB -0.177 37.840 38.000 0.029 0.000 1.073 249 I HN 0.299 nan 8.210 nan 0.000 0.424 250 I N -3.254 117.374 120.570 0.096 0.000 3.578 250 I HA 0.099 4.269 4.170 0.000 0.000 0.295 250 I C 0.220 176.464 176.117 0.211 0.000 1.280 250 I CA 0.180 61.560 61.300 0.134 0.000 1.347 250 I CB -0.813 37.264 38.000 0.129 0.000 1.051 250 I HN -0.065 nan 8.210 nan 0.000 0.460 251 T N 2.532 117.208 114.554 0.203 0.000 2.728 251 T HA 0.526 4.876 4.350 0.000 0.000 0.296 251 T C 0.961 175.670 174.700 0.015 0.000 0.940 251 T CA 0.474 62.653 62.100 0.132 0.000 1.013 251 T CB 1.143 70.131 68.868 0.201 0.000 0.912 251 T HN 0.646 nan 8.240 nan 0.000 0.484 252 G N 2.969 111.785 108.800 0.027 0.000 2.194 252 G HA2 -0.320 3.640 3.960 0.000 0.000 0.236 252 G HA3 -0.320 3.640 3.960 0.000 0.000 0.236 252 G C 0.896 175.852 174.900 0.093 0.000 0.987 252 G CA 0.967 46.139 45.100 0.120 0.000 0.635 252 G HN 0.891 nan 8.290 nan 0.000 0.520 253 T N -1.512 113.116 114.554 0.123 0.000 3.397 253 T HA 0.398 4.748 4.350 0.000 0.000 0.233 253 T C 2.472 177.281 174.700 0.182 0.000 0.969 253 T CA 1.189 63.356 62.100 0.112 0.000 1.316 253 T CB -0.425 68.486 68.868 0.073 0.000 1.175 253 T HN 0.980 nan 8.240 nan 0.000 0.381 254 I N -3.259 117.407 120.570 0.161 0.000 3.427 254 I HA 0.411 4.581 4.170 0.000 0.000 0.288 254 I C 0.548 176.747 176.117 0.137 0.000 1.249 254 I CA -0.427 60.966 61.300 0.155 0.000 1.421 254 I CB 0.295 38.374 38.000 0.132 0.000 1.086 254 I HN 0.303 nan 8.210 nan 0.000 0.448 255 W N 2.752 123.972 121.300 -0.134 0.000 2.830 255 W HA 0.342 5.002 4.660 0.000 0.000 0.335 255 W C -1.444 174.869 176.519 -0.342 0.000 1.043 255 W CA -0.901 56.177 57.345 -0.445 0.000 1.239 255 W CB 2.013 31.062 29.460 -0.686 0.000 1.378 255 W HN 0.151 nan 8.180 nan 0.000 0.456 256 F N 1.364 120.911 119.950 -0.672 0.000 2.838 256 F HA 0.371 4.898 4.527 0.000 0.000 0.329 256 F C 0.282 175.869 175.800 -0.354 0.000 1.116 256 F CA -0.594 57.243 58.000 -0.271 0.000 1.155 256 F CB -0.229 38.693 39.000 -0.130 0.000 1.106 256 F HN -0.144 nan 8.300 nan 0.000 0.538 257 D N 0.665 120.414 120.400 -1.084 0.000 2.539 257 D HA 0.169 4.809 4.640 0.000 0.000 0.276 257 D C 0.002 176.234 176.300 -0.112 0.000 1.206 257 D CA -0.272 53.377 54.000 -0.585 0.000 1.081 257 D CB 0.552 40.843 40.800 -0.848 0.000 1.142 257 D HN 0.013 nan 8.370 nan 0.000 0.595 258 Q N -0.038 119.820 119.800 0.096 0.000 2.313 258 Q HA -0.005 4.335 4.340 0.000 0.000 0.266 258 Q C 0.806 177.116 176.000 0.515 0.000 0.989 258 Q CA 0.159 56.136 55.803 0.290 0.000 0.890 258 Q CB 0.623 29.495 28.738 0.224 0.000 1.200 258 Q HN 0.556 nan 8.270 nan 0.000 0.396 259 W N 1.904 123.528 121.300 0.539 0.000 2.350 259 W HA -0.183 4.477 4.660 0.000 0.000 0.289 259 W C 2.033 178.790 176.519 0.398 0.000 1.215 259 W CA 0.701 58.271 57.345 0.374 0.000 1.236 259 W CB -0.006 29.531 29.460 0.129 0.000 1.130 259 W HN 0.540 nan 8.180 nan 0.000 0.541 260 V N 0.863 121.036 119.914 0.432 0.000 2.392 260 V HA -0.290 3.830 4.120 0.000 0.000 0.249 260 V C 1.558 177.874 176.094 0.369 0.000 1.059 260 V CA 2.399 64.754 62.300 0.092 0.000 1.051 260 V CB -0.445 31.159 31.823 -0.365 0.000 0.658 260 V HN 0.055 nan 8.190 nan 0.000 0.455 261 D N -1.493 119.144 120.400 0.394 0.000 2.312 261 D HA -0.158 4.482 4.640 0.000 0.000 0.211 261 D C 1.545 178.114 176.300 0.448 0.000 0.964 261 D CA 1.066 55.291 54.000 0.375 0.000 0.877 261 D CB -0.246 40.751 40.800 0.329 0.000 0.924 261 D HN 0.811 nan 8.370 nan 0.000 0.515 262 W N 0.443 121.877 121.300 0.223 0.000 2.363 262 W HA -0.176 4.484 4.660 -0.000 0.000 0.296 262 W C 1.206 177.732 176.519 0.012 0.000 1.212 262 W CA 0.821 58.046 57.345 -0.199 0.000 1.260 262 W CB -0.546 28.434 29.460 -0.800 0.000 1.131 262 W HN -0.064 nan 8.180 nan 0.000 0.530 263 W N 0.893 122.339 121.300 0.244 0.000 2.848 263 W HA -0.051 4.609 4.660 0.000 0.000 0.241 263 W C 2.233 178.646 176.519 -0.176 0.000 1.289 263 W CA 1.012 58.338 57.345 -0.032 0.000 1.396 263 W CB -0.725 28.818 29.460 0.139 0.000 1.138 263 W HN 0.046 nan 8.180 nan 0.000 0.677 264 Q N 0.085 119.939 119.800 0.089 0.000 2.224 264 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 264 Q C 2.227 178.217 176.000 -0.017 0.000 0.970 264 Q CA 1.518 57.355 55.803 0.057 0.000 0.865 264 Q CB -0.695 28.101 28.738 0.097 0.000 0.922 264 Q HN 0.642 nan 8.270 nan 0.000 0.445 265 W N -0.193 121.012 121.300 -0.159 0.000 2.331 265 W HA -0.235 4.425 4.660 0.000 0.000 0.291 265 W C 1.361 177.851 176.519 -0.048 0.000 1.214 265 W CA 0.433 57.667 57.345 -0.185 0.000 1.228 265 W CB -1.091 28.143 29.460 -0.377 0.000 1.135 265 W HN 0.324 nan 8.180 nan 0.000 0.537 266 W N 2.047 122.666 121.300 -1.135 0.000 2.441 266 W HA -0.120 4.540 4.660 -0.000 0.000 0.302 266 W C 2.149 178.541 176.519 -0.212 0.000 1.191 266 W CA 1.809 58.589 57.345 -0.941 0.000 1.327 266 W CB -0.681 28.180 29.460 -0.998 0.000 1.128 266 W HN -0.256 nan 8.180 nan 0.000 0.522 267 V N 2.395 122.293 119.914 -0.027 0.000 2.407 267 V HA -0.263 3.857 4.120 0.000 0.000 0.248 267 V C 1.848 177.951 176.094 0.015 0.000 1.055 267 V CA 2.358 64.646 62.300 -0.019 0.000 1.049 267 V CB -0.815 31.022 31.823 0.024 0.000 0.662 267 V HN 0.180 nan 8.190 nan 0.000 0.455 268 K N 0.502 120.878 120.400 -0.040 0.000 2.969 268 K HA 0.275 4.595 4.320 0.000 0.000 0.222 268 K C -0.281 176.180 176.600 -0.231 0.000 1.172 268 K CA -0.173 56.068 56.287 -0.076 0.000 1.192 268 K CB -0.088 32.386 32.500 -0.045 0.000 1.111 268 K HN 0.317 nan 8.250 nan 0.000 0.457 269 L N 1.780 122.742 121.223 -0.436 0.000 2.349 269 L HA 0.150 4.490 4.340 0.000 0.000 0.275 269 L C -1.411 174.787 176.870 -1.119 0.000 1.115 269 L CA -2.152 52.070 54.840 -1.031 0.000 0.820 269 L CB 1.075 42.061 42.059 -1.789 0.000 1.135 269 L HN 0.035 nan 8.230 nan 0.000 0.445 270 P HA -0.230 nan 4.420 nan 0.000 0.217 270 P C 0.952 178.027 177.300 -0.375 0.000 1.162 270 P CA 1.671 64.496 63.100 -0.458 0.000 0.901 270 P CB -0.106 31.461 31.700 -0.222 0.000 0.793 271 W N -1.605 119.453 121.300 -0.403 0.000 2.747 271 W HA 0.034 4.694 4.660 0.000 0.000 0.244 271 W C 0.468 176.867 176.519 -0.199 0.000 1.270 271 W CA -0.015 57.129 57.345 -0.335 0.000 1.333 271 W CB -1.615 27.597 29.460 -0.412 0.000 1.139 271 W HN 0.245 nan 8.180 nan 0.000 0.662 272 W N -2.806 118.388 121.300 -0.177 0.000 1.090 272 W HA 0.569 5.229 4.660 0.000 0.000 0.168 272 W C 1.509 177.928 176.519 -0.166 0.000 0.705 272 W CA -0.936 56.335 57.345 -0.123 0.000 0.686 272 W CB -1.137 28.260 29.460 -0.105 0.000 0.796 272 W HN -0.117 nan 8.180 nan 0.000 0.443 273 A N 2.096 124.983 122.820 0.111 0.000 1.958 273 A HA -0.260 4.060 4.320 0.000 0.000 0.221 273 A C 1.494 179.102 177.584 0.041 0.000 1.178 273 A CA 2.408 54.481 52.037 0.060 0.000 0.642 273 A CB -0.930 18.034 19.000 -0.060 0.000 0.816 273 A HN 0.481 nan 8.150 nan 0.000 0.453 274 N N -0.990 117.731 118.700 0.035 0.000 2.230 274 N HA 0.285 5.025 4.740 0.000 0.000 0.202 274 N C -0.376 175.156 175.510 0.037 0.000 1.119 274 N CA -0.198 52.868 53.050 0.027 0.000 0.851 274 N CB 0.341 38.836 38.487 0.013 0.000 0.990 274 N HN 0.446 nan 8.380 nan 0.000 0.497 275 I N 2.407 123.014 120.570 0.061 0.000 2.533 275 I HA 0.119 4.289 4.170 0.000 0.000 0.284 275 I C -1.860 174.273 176.117 0.028 0.000 1.109 275 I CA -1.638 59.694 61.300 0.054 0.000 1.412 275 I CB 0.195 38.246 38.000 0.086 0.000 1.396 275 I HN -0.142 nan 8.210 nan 0.000 0.543 276 P HA 0.302 nan 4.420 nan 0.000 0.269 276 P C 0.265 177.566 177.300 0.003 0.000 1.215 276 P CA 0.282 63.387 63.100 0.009 0.000 0.780 276 P CB 0.669 32.375 31.700 0.009 0.000 0.898 277 G N -0.313 108.485 108.800 -0.004 0.000 2.610 277 G HA2 0.408 4.368 3.960 0.000 0.000 0.304 277 G HA3 0.408 4.368 3.960 0.000 0.000 0.304 277 G C 0.036 174.923 174.900 -0.021 0.000 1.309 277 G CA -0.007 45.087 45.100 -0.010 0.000 0.906 277 G HN 1.079 nan 8.290 nan 0.000 0.521 278 G N -1.614 107.171 108.800 -0.025 0.000 2.562 278 G HA2 0.047 4.008 3.960 0.000 0.000 0.250 278 G HA3 0.047 4.008 3.960 0.000 0.000 0.250 278 G C 0.919 175.802 174.900 -0.029 0.000 1.269 278 G CA 0.679 45.757 45.100 -0.036 0.000 0.919 278 G HN 1.618 nan 8.290 nan 0.000 0.574 279 I N 0.462 121.011 120.570 -0.035 0.000 2.867 279 I HA 0.079 4.249 4.170 0.000 0.000 0.265 279 I C 1.580 177.684 176.117 -0.021 0.000 1.162 279 I CA 1.127 62.412 61.300 -0.025 0.000 1.471 279 I CB -0.904 37.081 38.000 -0.026 0.000 1.123 279 I HN 0.462 nan 8.210 nan 0.000 0.440 280 N N 1.289 119.971 118.700 -0.030 0.000 2.839 280 N HA 0.443 5.183 4.740 0.000 0.000 0.314 280 N C 0.165 175.663 175.510 -0.020 0.000 1.449 280 N CA -0.111 52.925 53.050 -0.022 0.000 1.050 280 N CB 0.713 39.184 38.487 -0.027 0.000 1.364 280 N HN 0.317 nan 8.380 nan 0.000 0.512 281 G N 0.000 108.791 108.800 -0.014 0.000 5.446 281 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 281 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925