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 2jj0_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 0.000 177.521 177.584 -0.105 0.000 1.274 1 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 2 L N 1.815 122.963 121.223 -0.126 0.000 2.362 2 L HA 0.563 4.903 4.340 -0.000 0.000 0.271 2 L C -0.234 176.508 176.870 -0.213 0.000 1.002 2 L CA -0.947 53.785 54.840 -0.180 0.000 0.818 2 L CB 1.785 43.734 42.059 -0.183 0.000 1.298 2 L HN 0.217 nan 8.230 nan 0.000 0.420 3 L N 1.315 122.352 121.223 -0.310 0.000 2.499 3 L HA -0.046 4.294 4.340 -0.000 0.000 0.281 3 L C 1.740 178.331 176.870 -0.466 0.000 1.234 3 L CA 0.170 54.728 54.840 -0.470 0.000 0.839 3 L CB 0.944 42.504 42.059 -0.831 0.000 1.104 3 L HN 0.931 nan 8.230 nan 0.000 0.500 4 S N 1.580 117.051 115.700 -0.382 0.000 2.440 4 S HA -0.231 4.238 4.470 -0.000 0.000 0.240 4 S C 1.055 175.613 174.600 -0.071 0.000 1.014 4 S CA 1.621 59.727 58.200 -0.157 0.000 0.980 4 S CB -0.492 62.703 63.200 -0.009 0.000 0.775 4 S HN 0.681 nan 8.310 nan 0.000 0.499 5 F N 0.167 120.130 119.950 0.022 0.000 2.706 5 F HA 0.572 5.098 4.527 -0.000 0.000 0.313 5 F C 1.598 177.464 175.800 0.109 0.000 1.096 5 F CA -0.700 57.332 58.000 0.054 0.000 1.219 5 F CB -0.293 38.761 39.000 0.089 0.000 1.051 5 F HN 0.241 nan 8.300 nan 0.000 0.568 6 E N 1.527 121.702 120.200 -0.041 0.000 2.216 6 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 6 E C 2.322 178.962 176.600 0.067 0.000 0.988 6 E CA 0.503 56.945 56.400 0.070 0.000 0.834 6 E CB -0.054 29.534 29.700 -0.188 0.000 0.772 6 E HN 0.453 nan 8.360 nan 0.000 0.479 7 R N 1.320 121.796 120.500 -0.040 0.000 2.073 7 R HA -0.178 4.161 4.340 -0.000 0.000 0.234 7 R C 2.382 178.625 176.300 -0.095 0.000 1.134 7 R CA 2.069 58.115 56.100 -0.090 0.000 0.952 7 R CB -0.254 29.995 30.300 -0.085 0.000 0.850 7 R HN 0.161 nan 8.270 nan 0.000 0.433 8 K N -0.860 119.451 120.400 -0.149 0.000 2.286 8 K HA -0.196 4.123 4.320 -0.000 0.000 0.203 8 K C 1.036 177.442 176.600 -0.322 0.000 1.045 8 K CA 1.748 57.874 56.287 -0.269 0.000 0.935 8 K CB -0.305 31.961 32.500 -0.390 0.000 0.737 8 K HN 0.338 nan 8.250 nan 0.000 0.460 9 Y N 0.937 121.237 120.300 -0.000 0.000 2.478 9 Y HA 0.208 4.758 4.550 -0.000 0.000 0.261 9 Y C 0.778 176.695 175.900 0.027 0.000 1.127 9 Y CA -0.280 57.832 58.100 0.020 0.000 1.288 9 Y CB 0.367 38.849 38.460 0.036 0.000 1.084 9 Y HN -0.134 nan 8.280 nan 0.000 0.530 10 R N 1.949 122.480 120.500 0.051 0.000 4.556 10 R HA 0.179 4.519 4.340 -0.000 0.000 0.197 10 R C -0.349 176.050 176.300 0.165 0.000 1.791 10 R CA -0.186 55.894 56.100 -0.033 0.000 1.526 10 R CB -0.510 29.471 30.300 -0.531 0.000 1.410 10 R HN 0.069 nan 8.270 nan 0.000 0.826 11 V N -1.408 118.641 119.914 0.225 0.000 2.863 11 V HA 0.517 4.637 4.120 -0.000 0.000 0.307 11 V C -2.226 174.017 176.094 0.249 0.000 1.061 11 V CA -2.813 59.598 62.300 0.184 0.000 1.024 11 V CB 1.042 32.935 31.823 0.118 0.000 1.049 11 V HN 0.160 nan 8.190 nan 0.000 0.471 12 P HA 0.522 nan 4.420 nan 0.000 0.269 12 P C 0.292 177.665 177.300 0.122 0.000 1.215 12 P CA 1.462 64.659 63.100 0.163 0.000 0.780 12 P CB 0.464 32.236 31.700 0.119 0.000 0.898 13 G N 0.065 108.926 108.800 0.102 0.000 2.497 13 G HA2 0.396 4.355 3.960 -0.000 0.000 0.686 13 G HA3 0.396 4.355 3.960 -0.000 0.000 0.686 13 G C 0.265 175.201 174.900 0.060 0.000 1.288 13 G CA 0.222 45.368 45.100 0.076 0.000 0.899 13 G HN 1.009 nan 8.290 nan 0.000 0.608 14 G N -1.902 106.934 108.800 0.060 0.000 2.232 14 G HA2 0.156 4.116 3.960 -0.000 0.000 0.226 14 G HA3 0.156 4.116 3.960 -0.000 0.000 0.226 14 G C 1.204 176.155 174.900 0.085 0.000 0.996 14 G CA 1.286 46.421 45.100 0.058 0.000 0.626 14 G HN 2.778 nan 8.290 nan 0.000 0.509 15 T N -0.311 114.301 114.554 0.097 0.000 2.855 15 T HA 0.601 4.951 4.350 -0.000 0.000 0.314 15 T C 1.605 176.384 174.700 0.131 0.000 1.077 15 T CA 0.402 62.583 62.100 0.135 0.000 1.095 15 T CB 1.488 70.427 68.868 0.117 0.000 0.987 15 T HN 0.331 nan 8.240 nan 0.000 0.546 16 L N 0.948 122.281 121.223 0.183 0.000 2.388 16 L HA 0.303 4.643 4.340 -0.000 0.000 0.209 16 L C 0.183 177.109 176.870 0.092 0.000 1.061 16 L CA -0.078 54.863 54.840 0.169 0.000 0.834 16 L CB 0.320 42.547 42.059 0.280 0.000 1.029 16 L HN 0.461 nan 8.230 nan 0.000 0.473 17 V N -0.555 119.377 119.914 0.030 0.000 2.680 17 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 17 V C 0.763 176.781 176.094 -0.127 0.000 1.052 17 V CA -0.131 62.066 62.300 -0.171 0.000 0.908 17 V CB 1.286 32.779 31.823 -0.549 0.000 1.001 17 V HN 0.366 nan 8.190 nan 0.000 0.431 18 G N 2.313 111.042 108.800 -0.118 0.000 2.176 18 G HA2 0.009 3.969 3.960 -0.000 0.000 0.253 18 G HA3 0.009 3.969 3.960 -0.000 0.000 0.253 18 G C 1.093 175.986 174.900 -0.011 0.000 0.979 18 G CA 0.571 45.654 45.100 -0.028 0.000 0.641 18 G HN 2.192 nan 8.290 nan 0.000 0.530 19 G N 1.443 110.241 108.800 -0.005 0.000 2.685 19 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.329 19 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.329 19 G C 1.064 175.973 174.900 0.015 0.000 1.271 19 G CA 1.640 46.744 45.100 0.007 0.000 1.003 19 G HN 2.020 nan 8.290 nan 0.000 0.549 20 N N 1.275 119.974 118.700 -0.002 0.000 2.322 20 N HA 0.217 4.957 4.740 -0.000 0.000 0.194 20 N C 1.986 177.475 175.510 -0.035 0.000 1.126 20 N CA 1.063 54.118 53.050 0.009 0.000 0.845 20 N CB 0.322 38.825 38.487 0.026 0.000 0.976 20 N HN 0.511 nan 8.380 nan 0.000 0.475 21 L N -0.210 120.938 121.223 -0.125 0.000 2.046 21 L HA 0.113 4.453 4.340 -0.000 0.000 0.208 21 L C 0.805 177.409 176.870 -0.443 0.000 1.077 21 L CA 1.676 56.302 54.840 -0.357 0.000 0.747 21 L CB -0.351 41.353 42.059 -0.591 0.000 0.896 21 L HN 0.086 nan 8.230 nan 0.000 0.432 22 F N -1.946 117.930 119.950 -0.124 0.000 2.698 22 F HA 0.242 4.768 4.527 -0.000 0.000 0.304 22 F C 0.321 175.584 175.800 -0.895 0.000 1.108 22 F CA -0.770 56.930 58.000 -0.501 0.000 1.263 22 F CB 0.043 38.795 39.000 -0.413 0.000 1.013 22 F HN -0.090 nan 8.300 nan 0.000 0.532 23 D N 2.306 122.547 120.400 -0.266 0.000 2.470 23 D HA 0.266 4.906 4.640 -0.000 0.000 0.226 23 D C -0.581 175.666 176.300 -0.088 0.000 1.196 23 D CA 0.295 54.190 54.000 -0.175 0.000 0.979 23 D CB -0.332 40.490 40.800 0.036 0.000 1.059 23 D HN 0.141 nan 8.370 nan 0.000 0.515 24 F N 0.330 120.103 119.950 -0.296 0.000 2.842 24 F HA 0.532 5.059 4.527 -0.000 0.000 0.319 24 F C -1.474 174.093 175.800 -0.388 0.000 1.159 24 F CA -1.696 56.210 58.000 -0.157 0.000 0.902 24 F CB 0.671 39.695 39.000 0.039 0.000 1.311 24 F HN -0.067 nan 8.300 nan 0.000 0.453 25 W N 0.662 122.196 121.300 0.390 0.000 2.576 25 W HA 0.746 5.406 4.660 -0.000 0.000 0.360 25 W C -1.250 175.443 176.519 0.291 0.000 1.109 25 W CA -1.247 56.264 57.345 0.277 0.000 1.237 25 W CB 2.102 31.703 29.460 0.235 0.000 1.369 25 W HN 0.353 nan 8.180 nan 0.000 0.609 26 V N 2.215 122.404 119.914 0.458 0.000 2.398 26 V HA 0.480 4.600 4.120 -0.000 0.000 0.282 26 V C 0.647 176.956 176.094 0.358 0.000 1.014 26 V CA 0.404 62.902 62.300 0.330 0.000 0.838 26 V CB 0.574 32.540 31.823 0.237 0.000 1.018 26 V HN 0.970 nan 8.190 nan 0.000 0.432 27 G N 7.531 116.485 108.800 0.257 0.000 2.531 27 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.274 27 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.274 27 G C -1.101 173.881 174.900 0.138 0.000 1.159 27 G CA 0.296 45.500 45.100 0.173 0.000 0.969 27 G HN 0.550 nan 8.290 nan 0.000 0.554 28 P HA 0.209 nan 4.420 nan 0.000 0.236 28 P C 0.420 177.758 177.300 0.064 0.000 1.177 28 P CA 0.557 63.607 63.100 -0.083 0.000 0.773 28 P CB 0.024 31.549 31.700 -0.293 0.000 0.878 29 F N 0.325 120.437 119.950 0.269 0.000 2.438 29 F HA 0.204 4.731 4.527 -0.000 0.000 0.356 29 F C 1.159 177.155 175.800 0.326 0.000 1.099 29 F CA -0.762 57.389 58.000 0.252 0.000 1.185 29 F CB -0.158 38.932 39.000 0.151 0.000 1.115 29 F HN -0.124 nan 8.300 nan 0.000 0.526 30 Y N 3.323 123.802 120.300 0.298 0.000 2.336 30 Y HA 0.345 4.895 4.550 -0.000 0.000 0.331 30 Y C 0.279 176.068 175.900 -0.184 0.000 1.211 30 Y CA -0.356 57.610 58.100 -0.224 0.000 1.346 30 Y CB 0.727 39.032 38.460 -0.258 0.000 1.271 30 Y HN 0.443 nan 8.280 nan 0.000 0.538 31 V N 3.732 122.845 119.914 -1.335 0.000 3.064 31 V HA 0.489 4.609 4.120 -0.000 0.000 0.215 31 V C 0.972 176.445 176.094 -1.034 0.000 1.167 31 V CA 0.425 62.171 62.300 -0.923 0.000 1.286 31 V CB -0.986 30.392 31.823 -0.742 0.000 1.103 31 V HN 1.248 nan 8.190 nan 0.000 0.510 32 G N -0.424 107.702 108.800 -1.123 0.000 2.855 32 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.352 32 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.352 32 G C 0.048 174.701 174.900 -0.411 0.000 1.415 32 G CA 0.375 45.177 45.100 -0.497 0.000 0.871 32 G HN 0.564 nan 8.290 nan 0.000 0.543 33 F N 0.199 119.858 119.950 -0.485 0.000 2.134 33 F HA 0.121 4.647 4.527 -0.000 0.000 0.299 33 F C 2.395 177.748 175.800 -0.745 0.000 1.097 33 F CA 2.509 60.001 58.000 -0.847 0.000 1.264 33 F CB -0.292 38.191 39.000 -0.862 0.000 1.001 33 F HN 0.310 nan 8.300 nan 0.000 0.479 34 F N 0.454 120.254 119.950 -0.249 0.000 2.502 34 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 34 F C 2.577 178.246 175.800 -0.218 0.000 1.111 34 F CA 0.761 58.624 58.000 -0.228 0.000 1.445 34 F CB -1.459 37.543 39.000 0.003 0.000 1.081 34 F HN 0.045 nan 8.300 nan 0.000 0.558 35 G N 0.346 109.045 108.800 -0.168 0.000 2.433 35 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.216 35 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.216 35 G C 1.828 176.608 174.900 -0.201 0.000 1.186 35 G CA 1.233 46.220 45.100 -0.189 0.000 0.779 35 G HN 0.229 nan 8.290 nan 0.000 0.543 36 V N 1.651 121.309 119.914 -0.426 0.000 2.392 36 V HA -0.141 3.978 4.120 -0.000 0.000 0.249 36 V C 3.298 179.160 176.094 -0.387 0.000 1.059 36 V CA 2.027 64.055 62.300 -0.453 0.000 1.051 36 V CB -0.931 30.419 31.823 -0.788 0.000 0.658 36 V HN 0.501 nan 8.190 nan 0.000 0.455 37 A N 0.961 123.447 122.820 -0.557 0.000 1.845 37 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 37 A C 2.571 180.151 177.584 -0.006 0.000 1.195 37 A CA 2.782 54.573 52.037 -0.409 0.000 0.616 37 A CB -1.219 17.598 19.000 -0.304 0.000 0.832 37 A HN 0.618 nan 8.150 nan 0.000 0.443 38 T N -3.018 111.642 114.554 0.177 0.000 2.746 38 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 38 T C 1.755 176.576 174.700 0.201 0.000 1.039 38 T CA 1.666 63.952 62.100 0.310 0.000 1.142 38 T CB -0.625 68.485 68.868 0.403 0.000 0.866 38 T HN 0.338 nan 8.240 nan 0.000 0.444 39 F N 1.382 121.338 119.950 0.011 0.000 2.065 39 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 39 F C 1.934 177.707 175.800 -0.044 0.000 1.112 39 F CA 1.821 59.804 58.000 -0.028 0.000 1.212 39 F CB -0.704 38.258 39.000 -0.064 0.000 0.975 39 F HN 0.214 nan 8.300 nan 0.000 0.476 40 F N 0.160 120.078 119.950 -0.052 0.000 2.069 40 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 40 F C 1.929 177.562 175.800 -0.278 0.000 1.113 40 F CA 1.894 59.761 58.000 -0.222 0.000 1.214 40 F CB -1.045 37.723 39.000 -0.387 0.000 0.978 40 F HN -0.018 nan 8.300 nan 0.000 0.474 41 F N 0.851 120.660 119.950 -0.235 0.000 2.134 41 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 41 F C 2.671 178.229 175.800 -0.403 0.000 1.097 41 F CA 1.259 59.036 58.000 -0.371 0.000 1.264 41 F CB -1.647 37.243 39.000 -0.183 0.000 1.001 41 F HN 0.108 nan 8.300 nan 0.000 0.479 42 A N -0.068 122.667 122.820 -0.141 0.000 1.902 42 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 42 A C 2.413 179.795 177.584 -0.337 0.000 1.181 42 A CA 1.888 53.781 52.037 -0.241 0.000 0.623 42 A CB -1.283 17.591 19.000 -0.211 0.000 0.818 42 A HN 0.307 nan 8.150 nan 0.000 0.443 43 A N -0.946 121.593 122.820 -0.469 0.000 1.929 43 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 43 A C 2.073 179.442 177.584 -0.359 0.000 1.176 43 A CA 1.540 53.295 52.037 -0.469 0.000 0.628 43 A CB -0.486 18.138 19.000 -0.627 0.000 0.816 43 A HN 0.537 nan 8.150 nan 0.000 0.444 44 L N 0.180 121.141 121.223 -0.436 0.000 2.056 44 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 44 L C 2.408 179.125 176.870 -0.254 0.000 1.078 44 L CA 2.106 56.720 54.840 -0.377 0.000 0.749 44 L CB -1.173 40.557 42.059 -0.549 0.000 0.901 44 L HN 0.312 nan 8.230 nan 0.000 0.433 45 G N -0.286 108.356 108.800 -0.262 0.000 2.446 45 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 45 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 45 G C 1.652 176.440 174.900 -0.186 0.000 1.168 45 G CA 1.285 46.248 45.100 -0.228 0.000 0.771 45 G HN 0.451 nan 8.290 nan 0.000 0.551 46 I N 0.586 121.041 120.570 -0.191 0.000 2.226 46 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 46 I C 2.644 178.701 176.117 -0.100 0.000 1.100 46 I CA 0.729 61.942 61.300 -0.145 0.000 1.374 46 I CB -0.153 37.758 38.000 -0.148 0.000 1.057 46 I HN 0.140 nan 8.210 nan 0.000 0.413 47 I N 0.193 120.700 120.570 -0.105 0.000 2.286 47 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 47 I C 2.371 178.497 176.117 0.014 0.000 1.115 47 I CA 1.486 62.753 61.300 -0.055 0.000 1.392 47 I CB -0.271 37.675 38.000 -0.090 0.000 1.065 47 I HN 0.217 nan 8.210 nan 0.000 0.418 48 L N 0.097 121.318 121.223 -0.003 0.000 2.072 48 L HA -0.176 4.164 4.340 -0.000 0.000 0.205 48 L C 2.483 179.366 176.870 0.022 0.000 1.079 48 L CA 1.300 56.187 54.840 0.077 0.000 0.752 48 L CB -0.328 41.738 42.059 0.012 0.000 0.906 48 L HN 0.180 nan 8.230 nan 0.000 0.436 49 I N -0.134 120.404 120.570 -0.054 0.000 2.179 49 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 49 I C 2.796 178.839 176.117 -0.123 0.000 1.088 49 I CA 1.211 62.458 61.300 -0.089 0.000 1.357 49 I CB -0.422 37.516 38.000 -0.104 0.000 1.051 49 I HN 0.201 nan 8.210 nan 0.000 0.409 50 A N 0.004 122.756 122.820 -0.113 0.000 1.908 50 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 50 A C 2.117 179.611 177.584 -0.151 0.000 1.181 50 A CA 1.776 53.689 52.037 -0.206 0.000 0.627 50 A CB -1.122 17.825 19.000 -0.088 0.000 0.818 50 A HN 0.684 nan 8.150 nan 0.000 0.445 51 W N 0.590 121.775 121.300 -0.191 0.000 2.476 51 W HA -0.028 4.632 4.660 -0.000 0.000 0.281 51 W C 2.593 179.028 176.519 -0.139 0.000 1.230 51 W CA 0.919 58.181 57.345 -0.140 0.000 1.287 51 W CB -0.599 28.809 29.460 -0.087 0.000 1.108 51 W HN 0.303 nan 8.180 nan 0.000 0.567 52 S N 0.297 115.872 115.700 -0.209 0.000 2.382 52 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 52 S C 2.088 176.530 174.600 -0.264 0.000 1.027 52 S CA 1.847 59.859 58.200 -0.313 0.000 0.991 52 S CB -0.689 62.392 63.200 -0.199 0.000 0.823 52 S HN 0.243 nan 8.310 nan 0.000 0.469 53 A N 1.286 123.942 122.820 -0.274 0.000 1.902 53 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 53 A C 2.461 179.850 177.584 -0.326 0.000 1.181 53 A CA 1.884 53.719 52.037 -0.337 0.000 0.623 53 A CB -1.228 17.440 19.000 -0.554 0.000 0.818 53 A HN 1.011 nan 8.150 nan 0.000 0.443 54 V N -2.005 117.734 119.914 -0.292 0.000 2.427 54 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 54 V C 2.191 178.241 176.094 -0.072 0.000 1.051 54 V CA 1.981 64.211 62.300 -0.116 0.000 1.048 54 V CB -0.815 31.055 31.823 0.078 0.000 0.666 54 V HN 0.428 nan 8.190 nan 0.000 0.456 55 L N -0.275 120.851 121.223 -0.162 0.000 2.156 55 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 55 L C 2.925 179.732 176.870 -0.104 0.000 1.095 55 L CA 1.856 56.599 54.840 -0.162 0.000 0.770 55 L CB -0.489 41.379 42.059 -0.318 0.000 0.914 55 L HN 0.427 nan 8.230 nan 0.000 0.439 56 Q N 0.270 120.011 119.800 -0.099 0.000 2.172 56 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 56 Q C 1.078 177.072 176.000 -0.010 0.000 0.964 56 Q CA 1.053 56.837 55.803 -0.033 0.000 0.855 56 Q CB 0.280 29.013 28.738 -0.008 0.000 0.918 56 Q HN 0.523 nan 8.270 nan 0.000 0.444 57 G N 0.536 109.322 108.800 -0.022 0.000 2.173 57 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.174 57 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.174 57 G C -0.145 174.788 174.900 0.055 0.000 1.025 57 G CA 0.338 45.453 45.100 0.025 0.000 0.706 57 G HN 0.434 nan 8.290 nan 0.000 0.499 58 T N -2.435 112.127 114.554 0.013 0.000 2.843 58 T HA 0.616 4.966 4.350 -0.000 0.000 0.302 58 T C -0.731 173.969 174.700 -0.000 0.000 1.232 58 T CA -0.194 61.947 62.100 0.069 0.000 1.009 58 T CB 1.271 70.175 68.868 0.060 0.000 1.254 58 T HN 0.440 nan 8.240 nan 0.000 0.504 59 W N 1.459 122.786 121.300 0.046 0.000 2.324 59 W HA 0.442 5.102 4.660 -0.000 0.000 0.316 59 W C 0.615 177.162 176.519 0.047 0.000 0.927 59 W CA -0.568 56.803 57.345 0.044 0.000 1.438 59 W CB 0.655 30.139 29.460 0.039 0.000 1.085 59 W HN 0.495 nan 8.180 nan 0.000 0.532 60 N N 2.872 121.708 118.700 0.227 0.000 2.430 60 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 60 N C -1.266 174.331 175.510 0.146 0.000 1.100 60 N CA -1.178 51.979 53.050 0.177 0.000 0.961 60 N CB 1.715 40.290 38.487 0.146 0.000 1.075 60 N HN -0.124 nan 8.380 nan 0.000 0.478 61 P HA -0.126 nan 4.420 nan 0.000 0.220 61 P C 0.339 177.725 177.300 0.144 0.000 1.148 61 P CA 1.258 64.427 63.100 0.116 0.000 0.803 61 P CB 0.376 32.139 31.700 0.105 0.000 0.782 62 Q N -0.913 119.007 119.800 0.201 0.000 2.322 62 Q HA 0.190 4.529 4.340 -0.000 0.000 0.203 62 Q C 1.478 177.650 176.000 0.286 0.000 0.923 62 Q CA 0.226 56.224 55.803 0.326 0.000 0.949 62 Q CB 0.011 28.977 28.738 0.381 0.000 1.039 62 Q HN 0.365 nan 8.270 nan 0.000 0.496 63 L N -1.004 120.332 121.223 0.187 0.000 2.953 63 L HA 0.259 4.599 4.340 -0.000 0.000 0.258 63 L C 0.486 177.418 176.870 0.103 0.000 1.100 63 L CA -0.173 54.759 54.840 0.153 0.000 0.971 63 L CB 0.691 42.823 42.059 0.122 0.000 1.474 63 L HN 0.132 nan 8.230 nan 0.000 0.540 64 I N 1.181 121.788 120.570 0.061 0.000 2.741 64 I HA -0.077 4.093 4.170 -0.000 0.000 0.288 64 I C 0.483 176.574 176.117 -0.044 0.000 1.192 64 I CA 0.921 62.214 61.300 -0.011 0.000 1.426 64 I CB 0.542 38.514 38.000 -0.047 0.000 1.367 64 I HN 0.060 nan 8.210 nan 0.000 0.563 65 S N 5.847 121.460 115.700 -0.146 0.000 2.649 65 S HA 0.422 4.892 4.470 -0.000 0.000 0.274 65 S C -0.881 173.406 174.600 -0.522 0.000 1.176 65 S CA -0.717 57.258 58.200 -0.375 0.000 0.988 65 S CB 1.235 64.044 63.200 -0.651 0.000 1.071 65 S HN 0.269 nan 8.310 nan 0.000 0.478 66 V N 6.605 126.336 119.914 -0.305 0.000 2.320 66 V HA 0.376 4.496 4.120 -0.000 0.000 0.265 66 V C -0.901 175.082 176.094 -0.185 0.000 1.048 66 V CA -0.477 61.726 62.300 -0.161 0.000 0.865 66 V CB -0.758 31.073 31.823 0.015 0.000 1.043 66 V HN 0.810 nan 8.190 nan 0.000 0.474 67 Y N 6.611 126.860 120.300 -0.084 0.000 2.304 67 Y HA 0.406 4.956 4.550 -0.000 0.000 0.328 67 Y C -1.622 174.021 175.900 -0.427 0.000 1.123 67 Y CA -2.770 55.199 58.100 -0.220 0.000 1.218 67 Y CB 0.484 38.861 38.460 -0.138 0.000 1.207 67 Y HN 0.413 nan 8.280 nan 0.000 0.495 68 P HA 0.043 nan 4.420 nan 0.000 0.272 68 P C -2.624 174.398 177.300 -0.463 0.000 1.240 68 P CA -1.575 60.860 63.100 -1.109 0.000 0.791 68 P CB -0.029 30.650 31.700 -1.701 0.000 0.978 69 P HA -0.022 nan 4.420 nan 0.000 0.262 69 P C 0.027 177.323 177.300 -0.006 0.000 1.182 69 P CA 0.422 63.442 63.100 -0.134 0.000 0.761 69 P CB -0.003 31.628 31.700 -0.115 0.000 0.795 70 A N 3.618 126.508 122.820 0.116 0.000 2.586 70 A HA -0.050 4.270 4.320 -0.000 0.000 0.231 70 A C 1.483 179.076 177.584 0.015 0.000 1.055 70 A CA -0.020 52.042 52.037 0.041 0.000 0.756 70 A CB -0.486 18.540 19.000 0.044 0.000 0.988 70 A HN 0.510 nan 8.150 nan 0.000 0.509 71 L N 0.997 122.142 121.223 -0.130 0.000 2.189 71 L HA -0.209 4.131 4.340 -0.000 0.000 0.214 71 L C 2.248 179.027 176.870 -0.151 0.000 1.097 71 L CA 1.951 56.664 54.840 -0.212 0.000 0.764 71 L CB -0.869 41.013 42.059 -0.295 0.000 0.900 71 L HN 0.754 nan 8.230 nan 0.000 0.436 72 E N -0.813 119.282 120.200 -0.176 0.000 2.153 72 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 72 E C 2.171 178.622 176.600 -0.248 0.000 0.988 72 E CA 1.415 57.666 56.400 -0.247 0.000 0.811 72 E CB -0.744 28.743 29.700 -0.354 0.000 0.746 72 E HN 0.571 nan 8.360 nan 0.000 0.466 73 Y N 1.180 121.452 120.300 -0.046 0.000 2.497 73 Y HA -0.026 4.523 4.550 -0.000 0.000 0.292 73 Y C 1.946 177.848 175.900 0.004 0.000 1.137 73 Y CA 0.627 58.725 58.100 -0.003 0.000 1.285 73 Y CB -0.372 38.106 38.460 0.030 0.000 0.991 73 Y HN 0.200 nan 8.280 nan 0.000 0.556 74 G N 0.654 109.490 108.800 0.060 0.000 2.556 74 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.283 74 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.283 74 G C 0.368 175.221 174.900 -0.079 0.000 1.177 74 G CA 0.395 45.477 45.100 -0.030 0.000 0.978 74 G HN 0.240 nan 8.290 nan 0.000 0.554 75 L N 2.533 123.688 121.223 -0.113 0.000 2.741 75 L HA 0.469 4.809 4.340 -0.000 0.000 0.237 75 L C 1.764 178.783 176.870 0.249 0.000 1.178 75 L CA 0.343 55.026 54.840 -0.261 0.000 0.973 75 L CB -0.316 41.550 42.059 -0.321 0.000 1.255 75 L HN 0.750 nan 8.230 nan 0.000 0.498 76 G N -0.886 108.088 108.800 0.290 0.000 2.583 76 G HA2 0.505 4.465 3.960 -0.000 0.000 0.280 76 G HA3 0.505 4.465 3.960 -0.000 0.000 0.280 76 G C -0.063 175.031 174.900 0.323 0.000 1.376 76 G CA -0.133 45.143 45.100 0.292 0.000 1.043 76 G HN 0.136 nan 8.290 nan 0.000 0.538 77 G N -1.707 107.193 108.800 0.166 0.000 2.504 77 G HA2 0.666 4.626 3.960 -0.000 0.000 0.288 77 G HA3 0.666 4.626 3.960 -0.000 0.000 0.288 77 G C -0.470 174.374 174.900 -0.093 0.000 1.182 77 G CA 0.445 45.564 45.100 0.032 0.000 0.894 77 G HN 1.162 nan 8.290 nan 0.000 0.521 78 A N 0.803 123.460 122.820 -0.271 0.000 2.454 78 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 78 A C -2.723 174.664 177.584 -0.329 0.000 1.079 78 A CA -1.414 50.262 52.037 -0.601 0.000 0.731 78 A CB 1.392 19.852 19.000 -0.900 0.000 1.299 78 A HN 0.513 nan 8.150 nan 0.000 0.413 79 P HA 0.077 nan 4.420 nan 0.000 0.264 79 P C 0.946 178.140 177.300 -0.177 0.000 1.179 79 P CA 0.043 63.050 63.100 -0.155 0.000 0.763 79 P CB 0.360 32.002 31.700 -0.097 0.000 0.806 80 L N 2.414 123.554 121.223 -0.138 0.000 2.021 80 L HA -0.323 4.017 4.340 -0.000 0.000 0.215 80 L C 2.417 179.150 176.870 -0.228 0.000 1.074 80 L CA 2.297 57.031 54.840 -0.176 0.000 0.760 80 L CB -1.138 40.815 42.059 -0.176 0.000 0.889 80 L HN 0.455 nan 8.230 nan 0.000 0.433 81 A N -0.305 122.387 122.820 -0.214 0.000 1.917 81 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 81 A C 1.829 179.329 177.584 -0.140 0.000 1.182 81 A CA 1.794 53.714 52.037 -0.195 0.000 0.633 81 A CB -0.250 18.667 19.000 -0.139 0.000 0.819 81 A HN 0.425 nan 8.150 nan 0.000 0.448 82 K N -2.056 118.261 120.400 -0.138 0.000 2.896 82 K HA 0.399 4.718 4.320 -0.000 0.000 0.210 82 K C 0.541 177.021 176.600 -0.201 0.000 1.116 82 K CA 0.387 56.607 56.287 -0.113 0.000 1.050 82 K CB 0.575 33.051 32.500 -0.041 0.000 0.812 82 K HN 0.513 nan 8.250 nan 0.000 0.462 83 G N -0.292 108.391 108.800 -0.194 0.000 3.505 83 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.210 83 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.210 83 G C 1.097 175.905 174.900 -0.153 0.000 1.047 83 G CA -0.129 44.843 45.100 -0.212 0.000 0.884 83 G HN 0.322 nan 8.290 nan 0.000 0.434 84 G N 1.338 110.025 108.800 -0.189 0.000 2.476 84 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 84 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 84 G C 1.862 176.703 174.900 -0.099 0.000 1.164 84 G CA 1.433 46.446 45.100 -0.146 0.000 0.768 84 G HN 0.601 nan 8.290 nan 0.000 0.560 85 L N -1.473 119.691 121.223 -0.099 0.000 2.083 85 L HA -0.030 4.310 4.340 -0.000 0.000 0.209 85 L C 2.572 179.417 176.870 -0.042 0.000 1.083 85 L CA 1.246 56.035 54.840 -0.084 0.000 0.752 85 L CB -0.345 41.629 42.059 -0.143 0.000 0.899 85 L HN 0.487 nan 8.230 nan 0.000 0.433 86 W N 0.926 122.094 121.300 -0.220 0.000 2.355 86 W HA -0.234 4.426 4.660 -0.000 0.000 0.309 86 W C 2.651 179.009 176.519 -0.269 0.000 1.206 86 W CA 1.616 58.804 57.345 -0.262 0.000 1.284 86 W CB -0.072 29.163 29.460 -0.375 0.000 1.145 86 W HN 0.124 nan 8.180 nan 0.000 0.502 87 Q N 0.006 119.826 119.800 0.033 0.000 2.061 87 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 87 Q C 2.188 177.981 176.000 -0.345 0.000 0.984 87 Q CA 2.183 57.846 55.803 -0.234 0.000 0.846 87 Q CB -0.675 27.890 28.738 -0.289 0.000 0.902 87 Q HN 0.435 nan 8.270 nan 0.000 0.421 88 I N 0.634 121.070 120.570 -0.224 0.000 2.252 88 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 88 I C 2.294 178.273 176.117 -0.229 0.000 1.102 88 I CA 0.977 62.166 61.300 -0.187 0.000 1.385 88 I CB -0.280 37.659 38.000 -0.103 0.000 1.064 88 I HN 0.157 nan 8.210 nan 0.000 0.414 89 I N 0.578 121.005 120.570 -0.239 0.000 2.264 89 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 89 I C 2.493 178.390 176.117 -0.368 0.000 1.111 89 I CA 1.564 62.708 61.300 -0.260 0.000 1.382 89 I CB -0.657 37.241 38.000 -0.170 0.000 1.060 89 I HN 0.256 nan 8.210 nan 0.000 0.418 90 T N 1.088 115.340 114.554 -0.504 0.000 2.821 90 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 90 T C 1.938 176.395 174.700 -0.405 0.000 1.046 90 T CA 1.201 62.980 62.100 -0.535 0.000 1.139 90 T CB -0.219 68.094 68.868 -0.925 0.000 0.871 90 T HN 0.254 nan 8.240 nan 0.000 0.454 91 I N 0.831 121.179 120.570 -0.370 0.000 2.163 91 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 91 I C 2.618 178.509 176.117 -0.376 0.000 1.085 91 I CA 0.964 62.083 61.300 -0.301 0.000 1.347 91 I CB -0.477 37.400 38.000 -0.205 0.000 1.044 91 I HN 0.329 nan 8.210 nan 0.000 0.408 92 C N 0.684 119.779 119.300 -0.340 0.000 2.425 92 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 92 C C 3.180 177.820 174.990 -0.583 0.000 1.280 92 C CA 0.830 59.633 59.018 -0.359 0.000 1.744 92 C CB -1.286 26.310 27.740 -0.240 0.000 1.989 92 C HN 0.605 nan 8.230 nan 0.000 0.491 93 A N 0.478 122.909 122.820 -0.649 0.000 1.877 93 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 93 A C 2.212 178.962 177.584 -1.390 0.000 1.186 93 A CA 2.560 53.965 52.037 -1.052 0.000 0.620 93 A CB -1.168 17.327 19.000 -0.842 0.000 0.822 93 A HN 0.552 nan 8.150 nan 0.000 0.443 94 T N -0.187 113.917 114.554 -0.750 0.000 2.746 94 T HA -0.036 4.314 4.350 -0.000 0.000 0.267 94 T C 1.975 176.353 174.700 -0.536 0.000 1.039 94 T CA 1.423 63.247 62.100 -0.460 0.000 1.142 94 T CB -0.700 68.030 68.868 -0.229 0.000 0.866 94 T HN 0.594 nan 8.240 nan 0.000 0.444 95 G N 1.280 109.590 108.800 -0.816 0.000 2.446 95 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 95 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 95 G C 1.837 176.265 174.900 -0.786 0.000 1.168 95 G CA 0.982 45.265 45.100 -1.362 0.000 0.771 95 G HN 0.589 nan 8.290 nan 0.000 0.551 96 A N 0.221 122.666 122.820 -0.624 0.000 1.898 96 A HA 0.178 4.498 4.320 -0.000 0.000 0.216 96 A C 2.163 179.756 177.584 0.014 0.000 1.181 96 A CA 1.524 53.450 52.037 -0.184 0.000 0.620 96 A CB -0.427 18.370 19.000 -0.339 0.000 0.819 96 A HN 0.267 nan 8.150 nan 0.000 0.442 97 F N -0.456 119.455 119.950 -0.066 0.000 2.149 97 F HA -0.025 4.502 4.527 -0.000 0.000 0.294 97 F C 2.483 178.366 175.800 0.138 0.000 1.095 97 F CA 0.497 58.528 58.000 0.051 0.000 1.276 97 F CB -1.261 37.624 39.000 -0.192 0.000 1.023 97 F HN 0.008 nan 8.300 nan 0.000 0.480 98 V N -0.513 119.488 119.914 0.145 0.000 2.295 98 V HA -0.271 3.848 4.120 -0.000 0.000 0.246 98 V C 2.450 178.611 176.094 0.112 0.000 1.049 98 V CA 2.125 64.472 62.300 0.079 0.000 1.024 98 V CB -0.904 30.910 31.823 -0.014 0.000 0.648 98 V HN 0.309 nan 8.190 nan 0.000 0.447 99 S N -1.249 114.553 115.700 0.169 0.000 2.365 99 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 99 S C 1.623 176.385 174.600 0.270 0.000 1.039 99 S CA 1.851 60.202 58.200 0.252 0.000 1.033 99 S CB -0.499 62.963 63.200 0.437 0.000 0.887 99 S HN 0.774 nan 8.310 nan 0.000 0.447 100 W N 2.255 123.678 121.300 0.205 0.000 2.321 100 W HA -0.242 4.418 4.660 -0.000 0.000 0.306 100 W C 2.457 179.106 176.519 0.217 0.000 1.217 100 W CA 1.597 59.076 57.345 0.223 0.000 1.257 100 W CB -0.604 29.029 29.460 0.288 0.000 1.145 100 W HN 0.363 nan 8.180 nan 0.000 0.509 101 A N 0.549 123.665 122.820 0.493 0.000 1.873 101 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 101 A C 2.198 179.824 177.584 0.070 0.000 1.186 101 A CA 1.713 53.965 52.037 0.359 0.000 0.616 101 A CB -1.193 18.007 19.000 0.334 0.000 0.823 101 A HN 0.317 nan 8.150 nan 0.000 0.442 102 L N -1.028 120.119 121.223 -0.127 0.000 2.083 102 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 102 L C 2.758 179.492 176.870 -0.227 0.000 1.083 102 L CA 1.629 56.220 54.840 -0.415 0.000 0.752 102 L CB -0.418 40.934 42.059 -1.179 0.000 0.899 102 L HN 0.496 nan 8.230 nan 0.000 0.433 103 R N 0.519 120.975 120.500 -0.073 0.000 2.105 103 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 103 R C 2.037 178.337 176.300 0.000 0.000 1.135 103 R CA 1.548 57.696 56.100 0.079 0.000 0.967 103 R CB -0.074 30.218 30.300 -0.013 0.000 0.861 103 R HN 0.398 nan 8.270 nan 0.000 0.442 104 E N -0.279 119.880 120.200 -0.068 0.000 2.106 104 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 104 E C 1.979 178.623 176.600 0.073 0.000 0.984 104 E CA 1.333 57.714 56.400 -0.031 0.000 0.806 104 E CB 0.122 29.822 29.700 -0.000 0.000 0.750 104 E HN 0.184 nan 8.360 nan 0.000 0.458 105 V N 1.695 121.678 119.914 0.115 0.000 2.287 105 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 105 V C 2.105 178.318 176.094 0.198 0.000 1.053 105 V CA 1.890 64.319 62.300 0.215 0.000 1.027 105 V CB -0.475 31.408 31.823 0.101 0.000 0.646 105 V HN 0.253 nan 8.190 nan 0.000 0.447 106 E N -0.228 120.056 120.200 0.139 0.000 2.058 106 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 106 E C 2.188 178.765 176.600 -0.038 0.000 0.997 106 E CA 1.654 58.123 56.400 0.116 0.000 0.801 106 E CB -0.243 29.592 29.700 0.225 0.000 0.746 106 E HN 0.566 nan 8.360 nan 0.000 0.450 107 I N 0.679 121.197 120.570 -0.087 0.000 2.226 107 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 107 I C 2.565 178.628 176.117 -0.090 0.000 1.100 107 I CA 0.754 61.942 61.300 -0.186 0.000 1.374 107 I CB -0.271 37.664 38.000 -0.107 0.000 1.057 107 I HN 0.240 nan 8.210 nan 0.000 0.413 108 C N 0.470 119.756 119.300 -0.023 0.000 2.398 108 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 108 C C 2.938 177.879 174.990 -0.083 0.000 1.222 108 C CA 1.068 60.049 59.018 -0.063 0.000 1.746 108 C CB -1.242 26.463 27.740 -0.058 0.000 2.039 108 C HN 0.422 nan 8.230 nan 0.000 0.470 109 R N 0.615 121.130 120.500 0.024 0.000 2.081 109 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 109 R C 2.339 178.646 176.300 0.012 0.000 1.131 109 R CA 1.432 57.563 56.100 0.052 0.000 0.960 109 R CB -0.310 30.074 30.300 0.140 0.000 0.856 109 R HN 0.535 nan 8.270 nan 0.000 0.436 110 K N 0.686 121.074 120.400 -0.020 0.000 2.148 110 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 110 K C 1.637 178.259 176.600 0.036 0.000 1.050 110 K CA 1.056 57.341 56.287 -0.004 0.000 0.942 110 K CB 0.088 32.537 32.500 -0.084 0.000 0.724 110 K HN 0.169 nan 8.250 nan 0.000 0.446 111 L N -0.125 121.097 121.223 -0.002 0.000 2.591 111 L HA 0.101 4.440 4.340 -0.000 0.000 0.228 111 L C 0.883 177.751 176.870 -0.005 0.000 1.133 111 L CA 0.453 55.294 54.840 0.001 0.000 0.880 111 L CB 0.144 42.164 42.059 -0.065 0.000 1.033 111 L HN 0.514 nan 8.230 nan 0.000 0.450 112 G N 1.598 110.387 108.800 -0.019 0.000 2.203 112 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 112 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 112 G C 0.358 175.210 174.900 -0.080 0.000 1.012 112 G CA 0.865 45.946 45.100 -0.033 0.000 0.749 112 G HN 0.518 nan 8.290 nan 0.000 0.512 113 I N -2.332 118.161 120.570 -0.129 0.000 3.204 113 I HA 0.898 5.068 4.170 -0.000 0.000 0.313 113 I C 0.932 176.898 176.117 -0.252 0.000 1.082 113 I CA -0.846 60.367 61.300 -0.145 0.000 1.033 113 I CB 1.290 39.222 38.000 -0.114 0.000 1.304 113 I HN 0.134 nan 8.210 nan 0.000 0.536 114 G N 0.561 109.271 108.800 -0.149 0.000 2.572 114 G HA2 0.244 4.204 3.960 -0.000 0.000 0.261 114 G HA3 0.244 4.204 3.960 -0.000 0.000 0.261 114 G C -0.666 174.156 174.900 -0.130 0.000 1.197 114 G CA -0.403 44.632 45.100 -0.108 0.000 0.870 114 G HN 0.689 nan 8.290 nan 0.000 0.548 115 Y N -0.093 120.259 120.300 0.086 0.000 2.470 115 Y HA 0.122 4.672 4.550 -0.000 0.000 0.302 115 Y C 2.085 178.043 175.900 0.097 0.000 1.194 115 Y CA -0.015 58.122 58.100 0.061 0.000 1.271 115 Y CB -0.338 38.126 38.460 0.008 0.000 1.092 115 Y HN 0.641 nan 8.280 nan 0.000 0.513 116 H N -0.657 118.500 119.070 0.146 0.000 2.352 116 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 116 H C 1.871 177.350 175.328 0.251 0.000 1.097 116 H CA 2.154 58.303 56.048 0.169 0.000 1.311 116 H CB -0.270 29.537 29.762 0.075 0.000 1.377 116 H HN 0.293 nan 8.280 nan 0.000 0.504 117 I N 0.694 121.455 120.570 0.318 0.000 2.099 117 I HA -0.180 3.989 4.170 -0.000 0.000 0.239 117 I C -0.510 175.794 176.117 0.312 0.000 1.066 117 I CA 1.221 62.675 61.300 0.257 0.000 1.324 117 I CB -1.595 36.508 38.000 0.171 0.000 1.037 117 I HN 0.242 nan 8.210 nan 0.000 0.401 118 P HA -0.205 nan 4.420 nan 0.000 0.220 118 P C 1.914 179.433 177.300 0.364 0.000 1.148 118 P CA 1.532 64.849 63.100 0.361 0.000 0.803 118 P CB -0.185 31.688 31.700 0.288 0.000 0.782 119 F N 1.762 121.845 119.950 0.220 0.000 2.075 119 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 119 F C 2.407 178.393 175.800 0.310 0.000 1.113 119 F CA 1.750 59.876 58.000 0.211 0.000 1.218 119 F CB -0.933 38.151 39.000 0.141 0.000 0.984 119 F HN -0.082 nan 8.300 nan 0.000 0.472 120 A N 0.164 123.176 122.820 0.320 0.000 1.908 120 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 120 A C 2.163 179.909 177.584 0.270 0.000 1.181 120 A CA 1.720 53.866 52.037 0.182 0.000 0.627 120 A CB -1.651 17.455 19.000 0.177 0.000 0.818 120 A HN 0.525 nan 8.150 nan 0.000 0.445 121 F N 1.235 121.265 119.950 0.134 0.000 2.126 121 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 121 F C 2.536 178.396 175.800 0.100 0.000 1.096 121 F CA 0.775 58.844 58.000 0.116 0.000 1.255 121 F CB -0.900 38.193 39.000 0.155 0.000 0.997 121 F HN 0.265 nan 8.300 nan 0.000 0.479 122 A N -0.232 122.600 122.820 0.020 0.000 2.042 122 A HA -0.246 4.074 4.320 -0.000 0.000 0.222 122 A C 2.135 179.609 177.584 -0.183 0.000 1.167 122 A CA 1.891 53.823 52.037 -0.176 0.000 0.649 122 A CB -1.521 17.361 19.000 -0.197 0.000 0.809 122 A HN 0.404 nan 8.150 nan 0.000 0.457 123 F N -0.084 119.739 119.950 -0.212 0.000 2.084 123 F HA -0.046 4.481 4.527 -0.000 0.000 0.296 123 F C 2.806 178.552 175.800 -0.090 0.000 1.111 123 F CA 0.929 58.853 58.000 -0.127 0.000 1.224 123 F CB -0.861 38.083 39.000 -0.093 0.000 0.991 123 F HN 0.256 nan 8.300 nan 0.000 0.471 124 A N 0.573 123.447 122.820 0.090 0.000 1.873 124 A HA -0.209 4.110 4.320 -0.000 0.000 0.218 124 A C 2.287 179.789 177.584 -0.136 0.000 1.193 124 A CA 2.018 54.053 52.037 -0.004 0.000 0.629 124 A CB -1.267 17.755 19.000 0.036 0.000 0.826 124 A HN 0.392 nan 8.150 nan 0.000 0.447 125 I N -0.383 119.968 120.570 -0.364 0.000 2.194 125 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 125 I C 2.348 178.445 176.117 -0.035 0.000 1.093 125 I CA 0.911 62.048 61.300 -0.272 0.000 1.355 125 I CB -0.314 37.462 38.000 -0.374 0.000 1.046 125 I HN 0.267 nan 8.210 nan 0.000 0.413 126 L N 0.516 121.707 121.223 -0.053 0.000 2.046 126 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 126 L C 2.871 179.794 176.870 0.088 0.000 1.077 126 L CA 2.135 56.997 54.840 0.037 0.000 0.747 126 L CB -1.556 40.470 42.059 -0.056 0.000 0.896 126 L HN 0.258 nan 8.230 nan 0.000 0.432 127 A N -0.617 122.252 122.820 0.081 0.000 1.851 127 A HA -0.329 3.991 4.320 -0.000 0.000 0.216 127 A C 2.245 179.911 177.584 0.137 0.000 1.195 127 A CA 1.917 54.025 52.037 0.118 0.000 0.622 127 A CB -1.224 17.857 19.000 0.136 0.000 0.831 127 A HN 0.471 nan 8.150 nan 0.000 0.444 128 Y N 0.481 120.795 120.300 0.024 0.000 2.102 128 Y HA -0.249 4.300 4.550 -0.000 0.000 0.280 128 Y C 2.011 177.930 175.900 0.032 0.000 1.178 128 Y CA 2.186 60.327 58.100 0.069 0.000 1.146 128 Y CB -0.346 38.122 38.460 0.014 0.000 0.968 128 Y HN 0.226 nan 8.280 nan 0.000 0.504 129 L N -1.016 120.165 121.223 -0.069 0.000 2.141 129 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 129 L C 2.290 178.811 176.870 -0.581 0.000 1.094 129 L CA 1.535 56.114 54.840 -0.434 0.000 0.763 129 L CB -0.815 40.938 42.059 -0.510 0.000 0.908 129 L HN 0.267 nan 8.230 nan 0.000 0.437 130 T N 0.551 115.016 114.554 -0.148 0.000 2.622 130 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 130 T C 1.950 176.703 174.700 0.087 0.000 1.047 130 T CA 1.421 63.592 62.100 0.119 0.000 1.159 130 T CB -0.327 68.667 68.868 0.209 0.000 0.863 130 T HN 0.193 nan 8.240 nan 0.000 0.422 131 L N 1.124 122.401 121.223 0.090 0.000 2.017 131 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 131 L C 2.800 179.735 176.870 0.107 0.000 1.073 131 L CA 1.225 56.180 54.840 0.192 0.000 0.745 131 L CB -0.731 41.503 42.059 0.291 0.000 0.894 131 L HN 0.276 nan 8.230 nan 0.000 0.432 132 V N -3.825 116.010 119.914 -0.132 0.000 3.174 132 V HA -0.007 4.113 4.120 -0.000 0.000 0.254 132 V C 1.726 177.877 176.094 0.095 0.000 1.120 132 V CA 0.814 63.052 62.300 -0.103 0.000 1.114 132 V CB 0.340 31.851 31.823 -0.519 0.000 0.756 132 V HN 0.341 nan 8.190 nan 0.000 0.467 133 L N -1.677 119.499 121.223 -0.079 0.000 2.666 133 L HA 0.511 4.851 4.340 -0.000 0.000 0.184 133 L C 2.027 178.924 176.870 0.045 0.000 1.092 133 L CA 1.222 56.069 54.840 0.012 0.000 0.857 133 L CB -0.428 41.493 42.059 -0.229 0.000 1.281 133 L HN 0.100 nan 8.230 nan 0.000 0.489 134 F N 0.792 120.804 119.950 0.104 0.000 2.163 134 F HA 0.080 4.607 4.527 -0.000 0.000 0.297 134 F C 2.822 178.658 175.800 0.059 0.000 1.094 134 F CA 1.627 59.667 58.000 0.066 0.000 1.290 134 F CB -0.989 38.035 39.000 0.041 0.000 1.017 134 F HN 0.097 nan 8.300 nan 0.000 0.483 135 R N 0.577 121.232 120.500 0.259 0.000 2.062 135 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 135 R C -0.633 175.757 176.300 0.150 0.000 1.136 135 R CA 1.510 57.726 56.100 0.193 0.000 0.948 135 R CB -1.464 28.965 30.300 0.215 0.000 0.845 135 R HN 0.105 nan 8.270 nan 0.000 0.430 136 P HA -0.144 nan 4.420 nan 0.000 0.217 136 P C 1.260 178.538 177.300 -0.037 0.000 1.148 136 P CA 1.092 64.278 63.100 0.144 0.000 0.828 136 P CB 0.057 31.859 31.700 0.171 0.000 0.783 137 V N -1.139 118.734 119.914 -0.068 0.000 2.307 137 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 137 V C 2.374 178.438 176.094 -0.050 0.000 1.045 137 V CA 1.791 64.007 62.300 -0.141 0.000 1.024 137 V CB -1.054 30.737 31.823 -0.052 0.000 0.651 137 V HN 0.103 nan 8.190 nan 0.000 0.449 138 M N -1.224 118.387 119.600 0.018 0.000 2.159 138 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 138 M C 2.203 178.496 176.300 -0.012 0.000 1.063 138 M CA 1.921 57.228 55.300 0.011 0.000 1.110 138 M CB -0.354 32.267 32.600 0.033 0.000 1.374 138 M HN 0.299 nan 8.290 nan 0.000 0.411 139 M N -1.125 118.471 119.600 -0.006 0.000 2.288 139 M HA 0.036 4.516 4.480 -0.000 0.000 0.266 139 M C 1.399 177.741 176.300 0.071 0.000 1.072 139 M CA 1.299 56.581 55.300 -0.030 0.000 1.132 139 M CB -0.013 32.488 32.600 -0.165 0.000 1.386 139 M HN 0.574 nan 8.290 nan 0.000 0.432 140 G N 0.588 109.405 108.800 0.028 0.000 2.163 140 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.213 140 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.213 140 G C -0.067 174.776 174.900 -0.095 0.000 0.991 140 G CA -0.065 45.012 45.100 -0.038 0.000 0.653 140 G HN 0.776 nan 8.290 nan 0.000 0.518 141 A N -1.553 121.210 122.820 -0.094 0.000 2.589 141 A HA 0.633 4.952 4.320 -0.000 0.000 0.296 141 A C 0.305 177.729 177.584 -0.267 0.000 1.062 141 A CA 0.095 51.964 52.037 -0.281 0.000 0.686 141 A CB 0.174 18.981 19.000 -0.322 0.000 1.282 141 A HN 0.598 nan 8.150 nan 0.000 0.404 142 W N 1.474 122.715 121.300 -0.099 0.000 2.374 142 W HA 0.051 4.711 4.660 -0.000 0.000 0.288 142 W C 2.149 178.439 176.519 -0.381 0.000 1.218 142 W CA 1.174 58.399 57.345 -0.200 0.000 1.245 142 W CB 0.057 29.382 29.460 -0.224 0.000 1.126 142 W HN 0.926 nan 8.180 nan 0.000 0.545 143 G N -0.012 108.672 108.800 -0.194 0.000 2.532 143 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.222 143 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.222 143 G C 0.941 175.734 174.900 -0.178 0.000 1.102 143 G CA 1.032 45.962 45.100 -0.282 0.000 0.742 143 G HN 0.297 nan 8.290 nan 0.000 0.577 144 Y N 1.010 121.344 120.300 0.057 0.000 2.516 144 Y HA 0.419 4.969 4.550 -0.000 0.000 0.291 144 Y C 2.170 178.270 175.900 0.334 0.000 1.131 144 Y CA -0.599 57.623 58.100 0.204 0.000 1.281 144 Y CB -0.500 38.059 38.460 0.164 0.000 1.013 144 Y HN 0.270 nan 8.280 nan 0.000 0.554 145 A N 0.829 123.770 122.820 0.202 0.000 2.346 145 A HA 0.386 4.706 4.320 -0.000 0.000 0.252 145 A C -0.084 177.295 177.584 -0.342 0.000 1.089 145 A CA -0.557 51.491 52.037 0.018 0.000 0.797 145 A CB -0.432 18.568 19.000 0.000 0.000 1.047 145 A HN 0.283 nan 8.150 nan 0.000 0.494 146 F N 0.201 119.653 119.950 -0.830 0.000 2.370 146 F HA 0.719 5.246 4.527 -0.000 0.000 0.324 146 F C -2.441 173.082 175.800 -0.462 0.000 1.116 146 F CA -3.017 54.241 58.000 -1.237 0.000 1.123 146 F CB 0.291 38.332 39.000 -1.599 0.000 1.238 146 F HN 0.287 nan 8.300 nan 0.000 0.536 147 P HA 0.185 nan 4.420 nan 0.000 0.285 147 P C -1.733 175.615 177.300 0.079 0.000 1.269 147 P CA -0.377 62.618 63.100 -0.176 0.000 0.844 147 P CB 0.863 32.528 31.700 -0.059 0.000 1.094 148 Y N 0.481 120.799 120.300 0.030 0.000 2.594 148 Y HA 0.619 5.169 4.550 -0.000 0.000 0.342 148 Y C 1.228 177.088 175.900 -0.066 0.000 1.010 148 Y CA -0.610 57.485 58.100 -0.009 0.000 1.270 148 Y CB 0.130 38.543 38.460 -0.078 0.000 1.125 148 Y HN 0.543 nan 8.280 nan 0.000 0.513 149 G N 2.239 111.132 108.800 0.155 0.000 2.716 149 G HA2 0.321 4.281 3.960 -0.000 0.000 0.299 149 G HA3 0.321 4.281 3.960 -0.000 0.000 0.299 149 G C 0.124 175.144 174.900 0.200 0.000 1.450 149 G CA -0.796 44.363 45.100 0.098 0.000 0.968 149 G HN 0.212 nan 8.290 nan 0.000 0.566 150 I N -0.153 120.477 120.570 0.100 0.000 2.087 150 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 150 I C 2.056 178.098 176.117 -0.124 0.000 1.054 150 I CA 1.861 63.127 61.300 -0.057 0.000 1.311 150 I CB -0.835 36.975 38.000 -0.317 0.000 1.024 150 I HN 0.744 nan 8.210 nan 0.000 0.402 151 W N 0.626 122.032 121.300 0.177 0.000 2.630 151 W HA -0.040 4.620 4.660 -0.000 0.000 0.271 151 W C 2.807 179.398 176.519 0.119 0.000 1.244 151 W CA 1.052 58.460 57.345 0.105 0.000 1.353 151 W CB -1.035 28.477 29.460 0.087 0.000 1.080 151 W HN 0.168 nan 8.180 nan 0.000 0.594 152 T N -1.564 113.206 114.554 0.360 0.000 2.759 152 T HA -0.339 4.011 4.350 -0.000 0.000 0.269 152 T C 1.756 176.658 174.700 0.337 0.000 1.042 152 T CA 1.812 64.102 62.100 0.317 0.000 1.140 152 T CB -0.954 68.056 68.868 0.236 0.000 0.864 152 T HN 0.412 nan 8.240 nan 0.000 0.455 153 H N 1.810 121.017 119.070 0.227 0.000 2.423 153 H HA 0.082 4.638 4.556 -0.000 0.000 0.297 153 H C 2.088 177.576 175.328 0.267 0.000 1.075 153 H CA 1.092 57.295 56.048 0.259 0.000 1.342 153 H CB -0.595 29.301 29.762 0.224 0.000 1.395 153 H HN 0.385 nan 8.280 nan 0.000 0.530 154 L N 0.628 121.694 121.223 -0.262 0.000 2.109 154 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 154 L C 2.174 179.104 176.870 0.101 0.000 1.086 154 L CA 1.184 55.943 54.840 -0.135 0.000 0.760 154 L CB -0.411 41.592 42.059 -0.092 0.000 0.910 154 L HN 0.160 nan 8.230 nan 0.000 0.437 155 D N -0.394 120.121 120.400 0.190 0.000 2.123 155 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 155 D C 1.718 178.150 176.300 0.221 0.000 0.992 155 D CA 1.236 55.358 54.000 0.203 0.000 0.833 155 D CB -0.269 40.667 40.800 0.228 0.000 0.954 155 D HN 0.415 nan 8.370 nan 0.000 0.455 156 W N 1.265 122.630 121.300 0.108 0.000 2.358 156 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 156 W C 2.044 178.598 176.519 0.058 0.000 1.208 156 W CA 1.158 58.573 57.345 0.117 0.000 1.274 156 W CB -0.233 29.345 29.460 0.197 0.000 1.138 156 W HN -0.224 nan 8.180 nan 0.000 0.515 157 V N 0.000 120.050 119.914 0.226 0.000 2.343 157 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 157 V C 2.420 178.370 176.094 -0.239 0.000 1.051 157 V CA 2.175 64.425 62.300 -0.084 0.000 1.036 157 V CB -1.370 30.487 31.823 0.058 0.000 0.654 157 V HN 0.275 nan 8.190 nan 0.000 0.451 158 S N 0.102 115.756 115.700 -0.076 0.000 2.355 158 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 158 S C 1.928 176.534 174.600 0.010 0.000 1.031 158 S CA 1.439 59.635 58.200 -0.007 0.000 0.993 158 S CB -0.383 62.891 63.200 0.124 0.000 0.859 158 S HN 0.655 nan 8.310 nan 0.000 0.453 159 N N 0.834 119.509 118.700 -0.042 0.000 2.188 159 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 159 N C 1.715 177.104 175.510 -0.202 0.000 1.018 159 N CA 1.451 54.464 53.050 -0.061 0.000 0.858 159 N CB -0.955 37.501 38.487 -0.052 0.000 0.989 159 N HN 0.370 nan 8.380 nan 0.000 0.426 160 T N 0.224 114.511 114.554 -0.446 0.000 2.737 160 T HA -0.039 4.311 4.350 -0.000 0.000 0.265 160 T C 1.963 176.442 174.700 -0.367 0.000 1.038 160 T CA 1.359 63.146 62.100 -0.522 0.000 1.144 160 T CB -0.648 67.597 68.868 -1.040 0.000 0.866 160 T HN 0.368 nan 8.240 nan 0.000 0.434 161 G N 0.072 108.557 108.800 -0.526 0.000 2.446 161 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 161 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 161 G C 1.167 175.993 174.900 -0.123 0.000 1.168 161 G CA 0.665 45.432 45.100 -0.556 0.000 0.771 161 G HN 0.491 nan 8.290 nan 0.000 0.551 162 Y N 1.250 121.509 120.300 -0.068 0.000 2.561 162 Y HA 0.068 4.618 4.550 -0.000 0.000 0.291 162 Y C 3.106 178.961 175.900 -0.075 0.000 1.141 162 Y CA 0.950 59.042 58.100 -0.013 0.000 1.303 162 Y CB -0.359 38.081 38.460 -0.033 0.000 1.015 162 Y HN 0.112 nan 8.280 nan 0.000 0.547 163 T N -0.816 113.671 114.554 -0.111 0.000 2.778 163 T HA -0.246 4.104 4.350 -0.000 0.000 0.269 163 T C 0.416 174.794 174.700 -0.537 0.000 1.050 163 T CA 1.650 63.486 62.100 -0.439 0.000 1.137 163 T CB -0.442 67.921 68.868 -0.842 0.000 0.860 163 T HN 0.349 nan 8.240 nan 0.000 0.468 164 Y N 0.801 121.235 120.300 0.224 0.000 2.751 164 Y HA 0.499 5.049 4.550 -0.000 0.000 0.289 164 Y C 1.473 177.584 175.900 0.351 0.000 1.110 164 Y CA -0.492 57.788 58.100 0.299 0.000 1.251 164 Y CB -0.279 38.471 38.460 0.483 0.000 1.178 164 Y HN 0.323 nan 8.280 nan 0.000 0.540 165 G N 1.228 110.233 108.800 0.342 0.000 2.539 165 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.256 165 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.256 165 G C -0.374 174.734 174.900 0.347 0.000 1.233 165 G CA -0.316 44.988 45.100 0.340 0.000 0.936 165 G HN 0.434 nan 8.290 nan 0.000 0.571 166 N N 0.857 119.761 118.700 0.339 0.000 2.405 166 N HA 0.329 5.069 4.740 -0.000 0.000 0.260 166 N C 0.772 176.431 175.510 0.248 0.000 1.152 166 N CA -0.220 52.960 53.050 0.215 0.000 0.948 166 N CB 0.049 38.725 38.487 0.315 0.000 1.111 166 N HN 0.505 nan 8.380 nan 0.000 0.485 167 F N 3.324 123.181 119.950 -0.155 0.000 2.722 167 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 167 F C 1.535 177.136 175.800 -0.332 0.000 1.175 167 F CA 0.753 58.650 58.000 -0.171 0.000 1.462 167 F CB -0.183 38.619 39.000 -0.330 0.000 1.111 167 F HN 0.747 nan 8.300 nan 0.000 0.592 168 H N -2.474 116.512 119.070 -0.139 0.000 2.457 168 H HA -0.212 4.344 4.556 -0.000 0.000 0.297 168 H C 1.217 176.359 175.328 -0.310 0.000 1.092 168 H CA 1.419 57.333 56.048 -0.222 0.000 1.309 168 H CB -0.076 29.527 29.762 -0.266 0.000 1.382 168 H HN 0.324 nan 8.280 nan 0.000 0.535 169 Y N 0.169 120.466 120.300 -0.004 0.000 2.529 169 Y HA -0.041 4.508 4.550 -0.000 0.000 0.290 169 Y C 1.101 176.906 175.900 -0.159 0.000 1.177 169 Y CA -0.338 57.842 58.100 0.133 0.000 1.305 169 Y CB 0.158 38.827 38.460 0.347 0.000 1.047 169 Y HN 0.146 nan 8.280 nan 0.000 0.522 170 N N 2.586 120.783 118.700 -0.839 0.000 2.438 170 N HA -0.022 4.718 4.740 -0.000 0.000 0.267 170 N C -1.875 173.042 175.510 -0.988 0.000 1.222 170 N CA -1.436 50.482 53.050 -1.888 0.000 0.930 170 N CB 1.169 38.242 38.487 -2.357 0.000 1.083 170 N HN 0.062 nan 8.380 nan 0.000 0.476 171 P HA -0.066 nan 4.420 nan 0.000 0.218 171 P C 0.912 177.975 177.300 -0.394 0.000 1.152 171 P CA 0.927 63.714 63.100 -0.522 0.000 0.826 171 P CB 0.114 31.337 31.700 -0.794 0.000 0.790 172 A N 0.364 122.912 122.820 -0.454 0.000 1.908 172 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 172 A C 2.456 179.987 177.584 -0.088 0.000 1.181 172 A CA 1.683 53.626 52.037 -0.157 0.000 0.627 172 A CB -2.148 16.808 19.000 -0.074 0.000 0.818 172 A HN 0.243 nan 8.150 nan 0.000 0.445 173 H N -0.692 118.198 119.070 -0.301 0.000 2.421 173 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 173 H C 1.936 177.161 175.328 -0.172 0.000 1.087 173 H CA 1.922 57.855 56.048 -0.192 0.000 1.330 173 H CB -0.141 29.427 29.762 -0.322 0.000 1.388 173 H HN 0.500 nan 8.280 nan 0.000 0.526 174 M N -0.202 119.323 119.600 -0.125 0.000 2.132 174 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 174 M C 2.513 178.665 176.300 -0.247 0.000 1.065 174 M CA 1.350 56.548 55.300 -0.171 0.000 1.122 174 M CB -0.029 32.506 32.600 -0.108 0.000 1.365 174 M HN 0.191 nan 8.290 nan 0.000 0.411 175 I N -0.157 120.248 120.570 -0.275 0.000 2.202 175 I HA -0.241 3.928 4.170 -0.000 0.000 0.242 175 I C 2.712 178.679 176.117 -0.249 0.000 1.091 175 I CA 1.066 62.116 61.300 -0.416 0.000 1.368 175 I CB -0.732 36.840 38.000 -0.714 0.000 1.058 175 I HN 0.247 nan 8.210 nan 0.000 0.410 176 A N 1.497 124.284 122.820 -0.055 0.000 1.881 176 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 176 A C 2.328 179.987 177.584 0.124 0.000 1.215 176 A CA 2.214 54.355 52.037 0.172 0.000 0.648 176 A CB -1.196 17.906 19.000 0.171 0.000 0.832 176 A HN 0.422 nan 8.150 nan 0.000 0.455 177 I N -0.255 120.230 120.570 -0.141 0.000 2.264 177 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 177 I C 2.681 178.530 176.117 -0.448 0.000 1.111 177 I CA 1.514 62.605 61.300 -0.348 0.000 1.382 177 I CB -0.249 37.396 38.000 -0.591 0.000 1.060 177 I HN 0.299 nan 8.210 nan 0.000 0.418 178 S N 0.587 116.073 115.700 -0.357 0.000 2.356 178 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 178 S C 1.822 176.289 174.600 -0.221 0.000 1.032 178 S CA 1.293 59.298 58.200 -0.325 0.000 1.005 178 S CB -0.409 62.548 63.200 -0.405 0.000 0.867 178 S HN 0.246 nan 8.310 nan 0.000 0.449 179 F N 1.080 120.961 119.950 -0.115 0.000 2.095 179 F HA -0.053 4.474 4.527 0.000 0.000 0.298 179 F C 1.957 177.691 175.800 -0.109 0.000 1.104 179 F CA 0.714 58.648 58.000 -0.110 0.000 1.232 179 F CB -0.985 37.934 39.000 -0.134 0.000 0.987 179 F HN 0.119 nan 8.300 nan 0.000 0.475 180 F N -0.941 119.074 119.950 0.109 0.000 2.095 180 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 180 F C 2.330 178.256 175.800 0.210 0.000 1.104 180 F CA 1.351 59.408 58.000 0.095 0.000 1.232 180 F CB -0.990 38.005 39.000 -0.008 0.000 0.987 180 F HN -0.124 nan 8.300 nan 0.000 0.475 181 F N 0.032 120.107 119.950 0.208 0.000 2.146 181 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 181 F C 2.607 178.456 175.800 0.081 0.000 1.096 181 F CA 1.438 59.505 58.000 0.112 0.000 1.275 181 F CB -1.851 37.176 39.000 0.046 0.000 1.008 181 F HN -0.117 nan 8.300 nan 0.000 0.480 182 T N -0.027 114.679 114.554 0.255 0.000 2.746 182 T HA -0.209 4.140 4.350 -0.000 0.000 0.267 182 T C 2.032 176.821 174.700 0.148 0.000 1.039 182 T CA 1.381 63.574 62.100 0.155 0.000 1.142 182 T CB -0.502 68.418 68.868 0.086 0.000 0.866 182 T HN 0.297 nan 8.240 nan 0.000 0.444 183 N N 1.427 120.223 118.700 0.159 0.000 2.069 183 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 183 N C 2.108 177.694 175.510 0.126 0.000 1.031 183 N CA 1.652 54.773 53.050 0.119 0.000 0.852 183 N CB -0.230 38.308 38.487 0.084 0.000 1.018 183 N HN 0.399 nan 8.380 nan 0.000 0.423 184 A N 1.890 124.811 122.820 0.169 0.000 1.930 184 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 184 A C 2.412 180.063 177.584 0.112 0.000 1.175 184 A CA 0.624 52.749 52.037 0.146 0.000 0.627 184 A CB -0.707 18.396 19.000 0.172 0.000 0.815 184 A HN 0.438 nan 8.150 nan 0.000 0.443 185 L N -0.570 120.721 121.223 0.114 0.000 1.989 185 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 185 L C 2.880 179.813 176.870 0.106 0.000 1.071 185 L CA 1.662 56.561 54.840 0.098 0.000 0.749 185 L CB -0.469 41.649 42.059 0.097 0.000 0.890 185 L HN 0.416 nan 8.230 nan 0.000 0.431 186 A N -0.449 122.428 122.820 0.096 0.000 1.940 186 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 186 A C 2.107 179.738 177.584 0.079 0.000 1.176 186 A CA 1.752 53.833 52.037 0.072 0.000 0.631 186 A CB -0.755 18.270 19.000 0.041 0.000 0.814 186 A HN 0.456 nan 8.150 nan 0.000 0.446 187 L N -0.257 121.016 121.223 0.085 0.000 2.017 187 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 187 L C 2.792 179.724 176.870 0.104 0.000 1.073 187 L CA 2.129 57.027 54.840 0.097 0.000 0.745 187 L CB -1.018 41.095 42.059 0.090 0.000 0.894 187 L HN 0.373 nan 8.230 nan 0.000 0.432 188 A N -0.582 122.294 122.820 0.093 0.000 1.865 188 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 188 A C 2.296 179.940 177.584 0.100 0.000 1.191 188 A CA 2.223 54.310 52.037 0.083 0.000 0.623 188 A CB -0.995 18.052 19.000 0.078 0.000 0.826 188 A HN 0.480 nan 8.150 nan 0.000 0.444 189 L N -1.763 119.546 121.223 0.143 0.000 2.017 189 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 189 L C 2.711 179.677 176.870 0.159 0.000 1.073 189 L CA 1.925 56.892 54.840 0.211 0.000 0.745 189 L CB -0.771 41.468 42.059 0.300 0.000 0.894 189 L HN 0.659 nan 8.230 nan 0.000 0.432 190 H N 0.135 119.212 119.070 0.012 0.000 2.267 190 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 190 H C 2.071 177.389 175.328 -0.017 0.000 1.080 190 H CA 1.767 57.785 56.048 -0.049 0.000 1.278 190 H CB -0.631 29.059 29.762 -0.121 0.000 1.365 190 H HN 0.217 nan 8.280 nan 0.000 0.489 191 G N -0.060 108.678 108.800 -0.103 0.000 2.529 191 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 191 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 191 G C 1.899 176.725 174.900 -0.124 0.000 1.177 191 G CA 1.624 46.642 45.100 -0.135 0.000 0.773 191 G HN 0.665 nan 8.290 nan 0.000 0.573 192 A N -0.307 122.483 122.820 -0.050 0.000 1.968 192 A HA 0.255 4.574 4.320 -0.000 0.000 0.217 192 A C 2.327 179.867 177.584 -0.074 0.000 1.169 192 A CA 1.482 53.493 52.037 -0.043 0.000 0.638 192 A CB -0.284 18.718 19.000 0.004 0.000 0.812 192 A HN 0.382 nan 8.150 nan 0.000 0.446 193 L N -0.144 121.051 121.223 -0.046 0.000 1.988 193 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 193 L C 2.444 179.254 176.870 -0.100 0.000 1.071 193 L CA 1.845 56.660 54.840 -0.041 0.000 0.744 193 L CB -0.572 41.544 42.059 0.095 0.000 0.893 193 L HN 0.153 nan 8.230 nan 0.000 0.433 194 V N -0.255 119.564 119.914 -0.158 0.000 2.332 194 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 194 V C 2.549 178.575 176.094 -0.113 0.000 1.055 194 V CA 2.077 64.290 62.300 -0.145 0.000 1.038 194 V CB -0.611 31.064 31.823 -0.246 0.000 0.651 194 V HN 0.423 nan 8.190 nan 0.000 0.450 195 L N 0.623 121.773 121.223 -0.121 0.000 2.093 195 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 195 L C 2.673 179.486 176.870 -0.095 0.000 1.085 195 L CA 1.720 56.505 54.840 -0.092 0.000 0.755 195 L CB -0.582 41.429 42.059 -0.078 0.000 0.904 195 L HN 0.563 nan 8.230 nan 0.000 0.435 196 S N -0.330 115.298 115.700 -0.121 0.000 2.453 196 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 196 S C 1.971 176.486 174.600 -0.141 0.000 1.005 196 S CA 0.690 58.800 58.200 -0.150 0.000 0.949 196 S CB -0.094 62.965 63.200 -0.234 0.000 0.774 196 S HN 0.328 nan 8.310 nan 0.000 0.510 197 A N 1.329 124.082 122.820 -0.112 0.000 1.984 197 A HA 0.646 4.966 4.320 -0.000 0.000 0.214 197 A C 2.382 179.920 177.584 -0.077 0.000 1.173 197 A CA 0.922 52.906 52.037 -0.089 0.000 0.673 197 A CB -1.055 17.923 19.000 -0.037 0.000 0.830 197 A HN 0.789 nan 8.150 nan 0.000 0.453 198 A N -0.368 122.412 122.820 -0.066 0.000 2.016 198 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 198 A C 0.809 178.360 177.584 -0.055 0.000 1.162 198 A CA 0.684 52.690 52.037 -0.052 0.000 0.662 198 A CB -0.098 18.875 19.000 -0.045 0.000 0.812 198 A HN 0.440 nan 8.150 nan 0.000 0.450 199 N N 0.797 119.458 118.700 -0.066 0.000 2.791 199 N HA 0.237 4.977 4.740 -0.000 0.000 0.265 199 N C -2.946 172.520 175.510 -0.073 0.000 1.580 199 N CA -0.808 52.206 53.050 -0.061 0.000 0.809 199 N CB 1.314 39.769 38.487 -0.053 0.000 1.178 199 N HN 0.344 nan 8.380 nan 0.000 0.499 200 P HA 0.109 nan 4.420 nan 0.000 0.293 200 P C -0.043 177.215 177.300 -0.070 0.000 1.298 200 P CA -0.186 62.859 63.100 -0.091 0.000 0.757 200 P CB 1.208 32.845 31.700 -0.104 0.000 1.262 201 E N -0.265 119.895 120.200 -0.066 0.000 2.392 201 E HA 0.014 4.364 4.350 -0.000 0.000 0.264 201 E C 0.369 176.945 176.600 -0.040 0.000 1.024 201 E CA -0.227 56.144 56.400 -0.048 0.000 0.903 201 E CB 0.268 29.944 29.700 -0.041 0.000 0.963 201 E HN 0.266 nan 8.360 nan 0.000 0.432 202 K N 1.097 121.478 120.400 -0.032 0.000 2.477 202 K HA -0.166 4.154 4.320 -0.000 0.000 0.275 202 K C 0.819 177.404 176.600 -0.024 0.000 1.054 202 K CA 1.195 57.466 56.287 -0.026 0.000 1.135 202 K CB -0.290 32.198 32.500 -0.020 0.000 0.854 202 K HN 0.798 nan 8.250 nan 0.000 0.484 203 G N 3.207 111.992 108.800 -0.024 0.000 2.234 203 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 203 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 203 G C -0.135 174.751 174.900 -0.024 0.000 0.997 203 G CA 0.158 45.245 45.100 -0.021 0.000 0.623 203 G HN 0.586 nan 8.290 nan 0.000 0.514 204 K N 1.377 121.758 120.400 -0.032 0.000 2.090 204 K HA 0.491 4.811 4.320 -0.000 0.000 0.250 204 K C 0.602 177.175 176.600 -0.045 0.000 1.004 204 K CA -0.191 56.072 56.287 -0.039 0.000 0.919 204 K CB 0.795 33.264 32.500 -0.052 0.000 1.045 204 K HN 0.588 nan 8.250 nan 0.000 0.471 205 E N 1.881 122.052 120.200 -0.048 0.000 2.283 205 E HA 0.144 4.494 4.350 -0.000 0.000 0.271 205 E C -0.391 176.168 176.600 -0.068 0.000 1.031 205 E CA -0.589 55.784 56.400 -0.045 0.000 0.868 205 E CB 0.826 30.510 29.700 -0.027 0.000 1.094 205 E HN 0.367 nan 8.360 nan 0.000 0.401 206 M N 2.621 122.189 119.600 -0.054 0.000 2.226 206 M HA -0.075 4.405 4.480 -0.000 0.000 0.352 206 M C 0.696 176.945 176.300 -0.085 0.000 1.226 206 M CA 0.784 56.047 55.300 -0.061 0.000 0.943 206 M CB 0.159 32.739 32.600 -0.033 0.000 1.805 206 M HN 0.440 nan 8.290 nan 0.000 0.465 207 R N 1.646 122.065 120.500 -0.135 0.000 2.519 207 R HA 0.558 4.898 4.340 -0.000 0.000 0.244 207 R C 0.149 176.481 176.300 0.052 0.000 1.241 207 R CA -0.314 55.664 56.100 -0.204 0.000 1.120 207 R CB 0.114 30.141 30.300 -0.454 0.000 1.333 207 R HN 0.738 nan 8.270 nan 0.000 0.587 208 T N -2.838 111.903 114.554 0.312 0.000 2.916 208 T HA 0.322 4.672 4.350 -0.000 0.000 0.292 208 T C -2.092 172.713 174.700 0.175 0.000 1.055 208 T CA -1.828 60.405 62.100 0.222 0.000 1.009 208 T CB 2.401 71.394 68.868 0.209 0.000 1.118 208 T HN 0.205 nan 8.240 nan 0.000 0.497 209 P HA -0.061 nan 4.420 nan 0.000 0.221 209 P C 0.468 177.802 177.300 0.056 0.000 1.145 209 P CA 1.083 64.227 63.100 0.073 0.000 0.795 209 P CB -0.048 31.681 31.700 0.048 0.000 0.775 210 D N -0.420 119.989 120.400 0.015 0.000 2.123 210 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 210 D C 1.863 178.124 176.300 -0.063 0.000 0.992 210 D CA 1.349 55.314 54.000 -0.058 0.000 0.833 210 D CB -1.319 39.396 40.800 -0.142 0.000 0.954 210 D HN 0.376 nan 8.370 nan 0.000 0.455 211 H N 0.537 119.636 119.070 0.049 0.000 2.387 211 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 211 H C 1.946 177.346 175.328 0.120 0.000 1.090 211 H CA 1.379 57.469 56.048 0.070 0.000 1.332 211 H CB 0.063 29.850 29.762 0.041 0.000 1.386 211 H HN 0.285 nan 8.280 nan 0.000 0.516 212 E N 0.234 120.562 120.200 0.213 0.000 2.047 212 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 212 E C 1.571 178.316 176.600 0.243 0.000 0.987 212 E CA 1.093 57.623 56.400 0.217 0.000 0.799 212 E CB 0.086 29.866 29.700 0.133 0.000 0.752 212 E HN 0.498 nan 8.360 nan 0.000 0.449 213 D N 0.271 120.748 120.400 0.127 0.000 2.117 213 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 213 D C 2.008 178.374 176.300 0.111 0.000 0.987 213 D CA 1.322 55.367 54.000 0.074 0.000 0.829 213 D CB -0.377 40.425 40.800 0.003 0.000 0.961 213 D HN 0.096 nan 8.370 nan 0.000 0.460 214 T N 0.677 115.298 114.554 0.112 0.000 2.708 214 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 214 T C 1.708 176.492 174.700 0.139 0.000 1.037 214 T CA 0.698 62.854 62.100 0.093 0.000 1.146 214 T CB -0.471 68.435 68.868 0.064 0.000 0.865 214 T HN 0.125 nan 8.240 nan 0.000 0.435 215 F N 1.007 121.011 119.950 0.090 0.000 2.095 215 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 215 F C 1.808 177.620 175.800 0.021 0.000 1.104 215 F CA 1.138 59.176 58.000 0.063 0.000 1.232 215 F CB -0.577 38.479 39.000 0.093 0.000 0.987 215 F HN 0.110 nan 8.300 nan 0.000 0.475 216 F N 0.491 120.403 119.950 -0.064 0.000 2.206 216 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 216 F C 2.561 178.254 175.800 -0.178 0.000 1.090 216 F CA 1.308 59.195 58.000 -0.189 0.000 1.323 216 F CB -0.375 38.619 39.000 -0.009 0.000 1.028 216 F HN -0.191 nan 8.300 nan 0.000 0.492 217 R N 0.117 120.645 120.500 0.045 0.000 2.070 217 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 217 R C 1.862 178.122 176.300 -0.066 0.000 1.137 217 R CA 1.744 57.849 56.100 0.007 0.000 0.945 217 R CB -0.615 29.692 30.300 0.012 0.000 0.845 217 R HN 0.132 nan 8.270 nan 0.000 0.430 218 D N 0.591 120.927 120.400 -0.107 0.000 2.157 218 D HA -0.209 4.431 4.640 -0.000 0.000 0.191 218 D C 1.740 177.910 176.300 -0.216 0.000 1.004 218 D CA 1.206 55.121 54.000 -0.141 0.000 0.854 218 D CB -0.183 40.531 40.800 -0.144 0.000 0.936 218 D HN 0.031 nan 8.370 nan 0.000 0.446 219 L N 0.027 121.013 121.223 -0.396 0.000 1.993 219 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 219 L C 2.143 178.865 176.870 -0.247 0.000 1.074 219 L CA 1.469 56.047 54.840 -0.437 0.000 0.746 219 L CB -0.372 41.190 42.059 -0.829 0.000 0.896 219 L HN 0.104 nan 8.230 nan 0.000 0.435 220 V N -3.653 116.155 119.914 -0.178 0.000 3.578 220 V HA 0.528 4.648 4.120 -0.000 0.000 0.290 220 V C 1.292 177.414 176.094 0.047 0.000 1.376 220 V CA 0.385 62.667 62.300 -0.029 0.000 1.083 220 V CB -0.227 31.641 31.823 0.075 0.000 0.911 220 V HN 0.662 nan 8.190 nan 0.000 0.433 221 G N -0.518 108.307 108.800 0.042 0.000 2.157 221 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 221 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 221 G C -0.315 174.700 174.900 0.192 0.000 0.979 221 G CA 0.525 45.674 45.100 0.081 0.000 0.650 221 G HN 1.277 nan 8.290 nan 0.000 0.529 222 Y N -0.067 120.273 120.300 0.066 0.000 2.592 222 Y HA 0.651 5.201 4.550 -0.000 0.000 0.334 222 Y C -0.945 175.029 175.900 0.123 0.000 1.136 222 Y CA -0.628 57.517 58.100 0.075 0.000 1.042 222 Y CB 1.735 40.229 38.460 0.057 0.000 1.325 222 Y HN 0.613 nan 8.280 nan 0.000 0.457 223 S N 5.375 120.511 115.700 -0.939 0.000 2.614 223 S HA 0.419 4.889 4.470 -0.000 0.000 0.288 223 S C 0.081 174.050 174.600 -1.051 0.000 1.137 223 S CA -0.643 57.130 58.200 -0.711 0.000 0.992 223 S CB 1.017 64.048 63.200 -0.280 0.000 1.026 223 S HN 0.854 nan 8.310 nan 0.000 0.486 224 I N 4.137 124.351 120.570 -0.594 0.000 2.761 224 I HA 0.231 4.401 4.170 -0.000 0.000 0.261 224 I C 1.082 177.101 176.117 -0.164 0.000 1.198 224 I CA 1.489 62.645 61.300 -0.240 0.000 1.482 224 I CB -0.317 37.670 38.000 -0.021 0.000 1.100 224 I HN 1.037 nan 8.210 nan 0.000 0.445 225 G N -0.111 108.579 108.800 -0.183 0.000 2.756 225 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.678 225 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.678 225 G C 0.498 175.371 174.900 -0.044 0.000 1.349 225 G CA -0.030 45.015 45.100 -0.091 0.000 0.847 225 G HN 0.301 nan 8.290 nan 0.000 0.548 226 T N -1.693 112.868 114.554 0.012 0.000 2.985 226 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 226 T C 2.399 177.191 174.700 0.154 0.000 1.076 226 T CA 2.056 64.211 62.100 0.091 0.000 1.135 226 T CB -0.027 68.908 68.868 0.111 0.000 0.890 226 T HN 1.153 nan 8.240 nan 0.000 0.480 227 L N 2.021 123.284 121.223 0.068 0.000 2.023 227 L HA 0.380 4.720 4.340 -0.000 0.000 0.205 227 L C 2.741 179.641 176.870 0.049 0.000 1.073 227 L CA 2.016 56.890 54.840 0.057 0.000 0.745 227 L CB -1.332 40.734 42.059 0.012 0.000 0.900 227 L HN 0.359 nan 8.230 nan 0.000 0.435 228 G N -0.121 108.685 108.800 0.011 0.000 2.476 228 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.218 228 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.218 228 G C 1.631 176.498 174.900 -0.055 0.000 1.164 228 G CA 1.187 46.282 45.100 -0.008 0.000 0.768 228 G HN 0.412 nan 8.290 nan 0.000 0.560 229 I N 0.613 121.106 120.570 -0.128 0.000 2.335 229 I HA -0.109 4.061 4.170 -0.000 0.000 0.251 229 I C 2.412 178.292 176.117 -0.395 0.000 1.129 229 I CA 1.285 62.412 61.300 -0.288 0.000 1.402 229 I CB -0.390 37.355 38.000 -0.425 0.000 1.069 229 I HN 0.310 nan 8.210 nan 0.000 0.424 230 H N -0.515 118.422 119.070 -0.222 0.000 2.403 230 H HA 0.056 4.612 4.556 -0.000 0.000 0.298 230 H C 2.346 177.602 175.328 -0.119 0.000 1.059 230 H CA 1.244 57.174 56.048 -0.196 0.000 1.363 230 H CB -0.069 29.592 29.762 -0.167 0.000 1.410 230 H HN 0.228 nan 8.280 nan 0.000 0.528 231 R N -0.086 120.422 120.500 0.012 0.000 2.075 231 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 231 R C 1.985 178.270 176.300 -0.025 0.000 1.126 231 R CA 1.066 57.165 56.100 -0.001 0.000 0.963 231 R CB -0.368 29.936 30.300 0.006 0.000 0.858 231 R HN 0.163 nan 8.270 nan 0.000 0.435 232 L N 0.628 121.825 121.223 -0.043 0.000 1.989 232 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 232 L C 2.169 179.010 176.870 -0.048 0.000 1.071 232 L CA 2.263 57.081 54.840 -0.036 0.000 0.749 232 L CB -1.175 40.859 42.059 -0.042 0.000 0.890 232 L HN 0.224 nan 8.230 nan 0.000 0.431 233 G N -0.531 108.217 108.800 -0.086 0.000 2.446 233 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 233 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 233 G C 1.617 176.483 174.900 -0.057 0.000 1.168 233 G CA 1.091 46.148 45.100 -0.072 0.000 0.771 233 G HN 0.435 nan 8.290 nan 0.000 0.551 234 L N 0.051 121.245 121.223 -0.049 0.000 2.046 234 L HA 0.115 4.455 4.340 -0.000 0.000 0.208 234 L C 2.590 179.393 176.870 -0.112 0.000 1.077 234 L CA 1.627 56.436 54.840 -0.052 0.000 0.747 234 L CB -0.463 41.594 42.059 -0.002 0.000 0.896 234 L HN 0.224 nan 8.230 nan 0.000 0.432 235 L N -1.355 119.809 121.223 -0.098 0.000 2.056 235 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 235 L C 2.296 179.040 176.870 -0.210 0.000 1.078 235 L CA 1.481 56.233 54.840 -0.146 0.000 0.749 235 L CB -0.255 41.754 42.059 -0.082 0.000 0.901 235 L HN 0.273 nan 8.230 nan 0.000 0.433 236 L N -1.579 119.577 121.223 -0.111 0.000 2.027 236 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 236 L C 2.601 179.363 176.870 -0.180 0.000 1.074 236 L CA 1.285 56.089 54.840 -0.060 0.000 0.745 236 L CB -0.762 41.349 42.059 0.086 0.000 0.898 236 L HN 0.192 nan 8.230 nan 0.000 0.433 237 S N 0.210 115.816 115.700 -0.157 0.000 2.365 237 S HA -0.186 4.283 4.470 -0.000 0.000 0.221 237 S C 1.934 176.373 174.600 -0.269 0.000 1.037 237 S CA 1.535 59.621 58.200 -0.188 0.000 1.060 237 S CB -0.424 62.711 63.200 -0.109 0.000 0.974 237 S HN 0.273 nan 8.310 nan 0.000 0.427 238 L N 0.962 121.987 121.223 -0.331 0.000 2.191 238 L HA -0.098 4.241 4.340 -0.000 0.000 0.212 238 L C 2.511 179.189 176.870 -0.320 0.000 1.103 238 L CA 0.829 55.369 54.840 -0.501 0.000 0.769 238 L CB -0.596 40.889 42.059 -0.957 0.000 0.908 238 L HN 0.263 nan 8.230 nan 0.000 0.438 239 S N 0.022 115.481 115.700 -0.402 0.000 2.355 239 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 239 S C 2.295 176.788 174.600 -0.177 0.000 1.031 239 S CA 1.089 59.005 58.200 -0.474 0.000 0.993 239 S CB -0.277 62.088 63.200 -1.392 0.000 0.859 239 S HN 0.491 nan 8.310 nan 0.000 0.453 240 A N 1.294 123.942 122.820 -0.285 0.000 1.884 240 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 240 A C 2.340 179.876 177.584 -0.079 0.000 1.197 240 A CA 2.136 53.981 52.037 -0.320 0.000 0.637 240 A CB -1.146 17.062 19.000 -1.319 0.000 0.827 240 A HN 0.361 nan 8.150 nan 0.000 0.450 241 V N -1.438 118.440 119.914 -0.060 0.000 2.453 241 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 241 V C 2.239 178.459 176.094 0.211 0.000 1.048 241 V CA 1.829 64.222 62.300 0.155 0.000 1.049 241 V CB -0.939 30.986 31.823 0.171 0.000 0.672 241 V HN 0.626 nan 8.190 nan 0.000 0.457 242 F N 0.734 120.727 119.950 0.072 0.000 2.095 242 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 242 F C 1.975 177.712 175.800 -0.105 0.000 1.104 242 F CA 1.836 59.824 58.000 -0.021 0.000 1.232 242 F CB -0.422 38.478 39.000 -0.167 0.000 0.987 242 F HN 0.159 nan 8.300 nan 0.000 0.475 243 F N 0.293 120.300 119.950 0.096 0.000 2.325 243 F HA -0.104 4.423 4.527 0.000 0.000 0.299 243 F C 2.591 178.388 175.800 -0.004 0.000 1.090 243 F CA 1.295 59.302 58.000 0.012 0.000 1.392 243 F CB -1.038 38.075 39.000 0.189 0.000 1.053 243 F HN -0.096 nan 8.300 nan 0.000 0.521 244 S N 0.297 116.135 115.700 0.231 0.000 2.353 244 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 244 S C 2.444 177.121 174.600 0.128 0.000 1.035 244 S CA 1.195 59.527 58.200 0.220 0.000 1.025 244 S CB -0.901 62.472 63.200 0.290 0.000 0.902 244 S HN 0.376 nan 8.310 nan 0.000 0.440 245 A N 1.540 124.382 122.820 0.036 0.000 1.883 245 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 245 A C 2.160 179.699 177.584 -0.075 0.000 1.186 245 A CA 1.588 53.617 52.037 -0.012 0.000 0.624 245 A CB -0.848 18.107 19.000 -0.076 0.000 0.822 245 A HN 0.388 nan 8.150 nan 0.000 0.444 246 L N 0.658 121.731 121.223 -0.251 0.000 1.989 246 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 246 L C 2.792 179.642 176.870 -0.034 0.000 1.071 246 L CA 2.524 57.227 54.840 -0.228 0.000 0.749 246 L CB -1.016 40.808 42.059 -0.391 0.000 0.890 246 L HN 0.697 nan 8.230 nan 0.000 0.431 247 C N -1.141 118.175 119.300 0.027 0.000 2.419 247 C HA -0.108 4.351 4.460 -0.000 0.000 0.283 247 C C 2.405 177.482 174.990 0.145 0.000 1.373 247 C CA 0.561 59.600 59.018 0.036 0.000 1.781 247 C CB -0.980 26.794 27.740 0.057 0.000 1.886 247 C HN 0.589 nan 8.230 nan 0.000 0.520 248 M N -0.058 119.654 119.600 0.187 0.000 2.466 248 M HA 0.188 4.668 4.480 -0.000 0.000 0.265 248 M C 2.052 178.464 176.300 0.187 0.000 1.122 248 M CA 0.764 56.210 55.300 0.243 0.000 1.157 248 M CB -1.090 31.667 32.600 0.263 0.000 1.352 248 M HN 0.410 nan 8.290 nan 0.000 0.464 249 I N 2.005 122.653 120.570 0.129 0.000 2.361 249 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 249 I C 2.134 178.312 176.117 0.102 0.000 1.133 249 I CA 1.177 62.542 61.300 0.109 0.000 1.413 249 I CB -0.352 37.682 38.000 0.057 0.000 1.073 249 I HN 0.309 nan 8.210 nan 0.000 0.424 250 I N -3.027 117.612 120.570 0.115 0.000 3.226 250 I HA 0.054 4.224 4.170 -0.000 0.000 0.277 250 I C 0.320 176.555 176.117 0.197 0.000 1.243 250 I CA 0.287 61.674 61.300 0.146 0.000 1.459 250 I CB -0.869 37.221 38.000 0.151 0.000 1.093 250 I HN -0.028 nan 8.210 nan 0.000 0.453 251 T N 2.420 117.099 114.554 0.210 0.000 2.771 251 T HA 0.520 4.870 4.350 -0.000 0.000 0.291 251 T C 0.953 175.662 174.700 0.013 0.000 0.954 251 T CA 0.471 62.644 62.100 0.122 0.000 1.045 251 T CB 1.263 70.272 68.868 0.234 0.000 0.917 251 T HN 0.630 nan 8.240 nan 0.000 0.484 252 G N 2.720 111.495 108.800 -0.042 0.000 2.217 252 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 252 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 252 G C 0.837 175.751 174.900 0.023 0.000 0.990 252 G CA 1.100 46.221 45.100 0.036 0.000 0.627 252 G HN 0.974 nan 8.290 nan 0.000 0.522 253 T N -1.693 112.907 114.554 0.078 0.000 3.463 253 T HA 0.425 4.775 4.350 -0.000 0.000 0.203 253 T C 2.454 177.243 174.700 0.149 0.000 0.955 253 T CA 1.174 63.321 62.100 0.078 0.000 1.230 253 T CB -0.485 68.417 68.868 0.058 0.000 1.392 253 T HN 0.952 nan 8.240 nan 0.000 0.361 254 I N -2.678 117.975 120.570 0.139 0.000 2.500 254 I HA 0.329 4.499 4.170 -0.000 0.000 0.252 254 I C 0.849 177.052 176.117 0.144 0.000 1.142 254 I CA 0.018 61.407 61.300 0.148 0.000 1.451 254 I CB 0.108 38.184 38.000 0.127 0.000 1.093 254 I HN 0.339 nan 8.210 nan 0.000 0.430 255 W N 2.805 124.027 121.300 -0.131 0.000 2.600 255 W HA 0.355 5.015 4.660 -0.000 0.000 0.325 255 W C -1.126 175.156 176.519 -0.396 0.000 1.034 255 W CA -0.932 56.151 57.345 -0.437 0.000 1.226 255 W CB 1.945 30.936 29.460 -0.782 0.000 1.379 255 W HN 0.202 nan 8.180 nan 0.000 0.466 256 F N 1.304 120.721 119.950 -0.888 0.000 2.915 256 F HA 0.350 4.877 4.527 -0.000 0.000 0.347 256 F C 0.420 175.970 175.800 -0.417 0.000 1.104 256 F CA -0.514 57.218 58.000 -0.447 0.000 1.126 256 F CB -0.246 38.629 39.000 -0.209 0.000 1.145 256 F HN -0.090 nan 8.300 nan 0.000 0.541 257 D N 1.070 120.745 120.400 -1.208 0.000 2.453 257 D HA 0.123 4.763 4.640 -0.000 0.000 0.282 257 D C 0.045 176.253 176.300 -0.152 0.000 1.222 257 D CA -0.117 53.491 54.000 -0.653 0.000 1.079 257 D CB 0.331 40.588 40.800 -0.905 0.000 1.128 257 D HN 0.094 nan 8.370 nan 0.000 0.568 258 Q N -0.072 119.790 119.800 0.103 0.000 2.296 258 Q HA 0.021 4.360 4.340 -0.000 0.000 0.262 258 Q C 0.776 177.138 176.000 0.602 0.000 0.981 258 Q CA -0.019 55.988 55.803 0.339 0.000 0.905 258 Q CB 0.919 29.803 28.738 0.243 0.000 1.186 258 Q HN 0.539 nan 8.270 nan 0.000 0.399 259 W N 1.983 123.625 121.300 0.569 0.000 2.363 259 W HA -0.197 4.463 4.660 -0.000 0.000 0.296 259 W C 2.087 178.811 176.519 0.343 0.000 1.212 259 W CA 0.805 58.358 57.345 0.348 0.000 1.260 259 W CB -0.027 29.499 29.460 0.110 0.000 1.131 259 W HN 0.551 nan 8.180 nan 0.000 0.530 260 V N 1.064 121.239 119.914 0.436 0.000 2.380 260 V HA -0.323 3.797 4.120 -0.000 0.000 0.251 260 V C 1.561 177.840 176.094 0.310 0.000 1.063 260 V CA 2.542 64.844 62.300 0.003 0.000 1.055 260 V CB -0.501 31.015 31.823 -0.512 0.000 0.657 260 V HN 0.092 nan 8.190 nan 0.000 0.455 261 D N -1.513 119.099 120.400 0.354 0.000 2.312 261 D HA -0.167 4.473 4.640 -0.000 0.000 0.211 261 D C 1.564 178.097 176.300 0.389 0.000 0.964 261 D CA 1.239 55.442 54.000 0.338 0.000 0.877 261 D CB -0.311 40.680 40.800 0.319 0.000 0.924 261 D HN 0.838 nan 8.370 nan 0.000 0.515 262 W N 0.473 121.842 121.300 0.116 0.000 2.374 262 W HA -0.188 4.472 4.660 -0.000 0.000 0.288 262 W C 1.131 177.644 176.519 -0.009 0.000 1.218 262 W CA 0.805 57.992 57.345 -0.262 0.000 1.245 262 W CB -0.477 28.436 29.460 -0.912 0.000 1.126 262 W HN -0.060 nan 8.180 nan 0.000 0.545 263 W N 0.705 122.139 121.300 0.223 0.000 2.825 263 W HA -0.018 4.642 4.660 0.000 0.000 0.243 263 W C 2.170 178.599 176.519 -0.151 0.000 1.293 263 W CA 0.889 58.229 57.345 -0.008 0.000 1.403 263 W CB -0.754 28.782 29.460 0.128 0.000 1.134 263 W HN 0.019 nan 8.180 nan 0.000 0.666 264 Q N 0.180 120.042 119.800 0.103 0.000 2.364 264 Q HA -0.167 4.173 4.340 -0.000 0.000 0.207 264 Q C 2.140 178.133 176.000 -0.012 0.000 0.970 264 Q CA 1.294 57.130 55.803 0.054 0.000 0.888 264 Q CB -0.641 28.147 28.738 0.084 0.000 0.951 264 Q HN 0.640 nan 8.270 nan 0.000 0.469 265 W N -0.022 121.166 121.300 -0.186 0.000 2.338 265 W HA -0.233 4.427 4.660 0.000 0.000 0.304 265 W C 1.435 177.908 176.519 -0.076 0.000 1.212 265 W CA 0.422 57.636 57.345 -0.218 0.000 1.264 265 W CB -1.221 27.980 29.460 -0.431 0.000 1.142 265 W HN 0.290 nan 8.180 nan 0.000 0.512 266 W N 2.559 123.136 121.300 -1.204 0.000 2.354 266 W HA -0.221 4.438 4.660 -0.001 0.000 0.315 266 W C 2.587 178.965 176.519 -0.235 0.000 1.206 266 W CA 3.192 59.954 57.345 -0.971 0.000 1.290 266 W CB -0.809 28.117 29.460 -0.890 0.000 1.152 266 W HN -0.125 nan 8.180 nan 0.000 0.489 267 V N 1.809 121.728 119.914 0.008 0.000 2.809 267 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 267 V C 1.798 177.901 176.094 0.016 0.000 1.080 267 V CA 1.697 64.016 62.300 0.032 0.000 1.102 267 V CB -0.438 31.409 31.823 0.040 0.000 0.705 267 V HN -0.056 nan 8.190 nan 0.000 0.475 268 K N 0.516 120.883 120.400 -0.056 0.000 2.404 268 K HA 0.334 4.654 4.320 -0.000 0.000 0.194 268 K C 0.634 177.093 176.600 -0.236 0.000 1.023 268 K CA -0.179 56.056 56.287 -0.088 0.000 1.094 268 K CB -0.346 32.122 32.500 -0.053 0.000 0.841 268 K HN 0.469 nan 8.250 nan 0.000 0.523 269 L N 3.487 124.448 121.223 -0.436 0.000 2.615 269 L HA -0.077 4.263 4.340 -0.000 0.000 0.284 269 L C -0.863 175.394 176.870 -1.021 0.000 1.237 269 L CA -0.714 53.571 54.840 -0.926 0.000 0.905 269 L CB 0.169 41.243 42.059 -1.642 0.000 1.149 269 L HN -0.030 nan 8.230 nan 0.000 0.499 270 P HA -0.201 nan 4.420 nan 0.000 0.215 270 P C 1.259 178.370 177.300 -0.315 0.000 1.153 270 P CA 1.581 64.448 63.100 -0.387 0.000 0.853 270 P CB -0.149 31.432 31.700 -0.199 0.000 0.788 271 W N 0.519 121.631 121.300 -0.314 0.000 2.421 271 W HA -0.062 4.598 4.660 -0.000 0.000 0.270 271 W C 1.132 177.580 176.519 -0.119 0.000 1.233 271 W CA 0.625 57.816 57.345 -0.256 0.000 1.226 271 W CB -1.933 27.325 29.460 -0.337 0.000 1.121 271 W HN 0.135 nan 8.180 nan 0.000 0.579 272 W N -1.507 119.647 121.300 -0.243 0.000 2.534 272 W HA 0.677 5.337 4.660 0.000 0.000 0.339 272 W C 1.588 178.002 176.519 -0.174 0.000 0.961 272 W CA -1.110 56.158 57.345 -0.128 0.000 1.545 272 W CB -1.207 28.206 29.460 -0.078 0.000 1.104 272 W HN -0.060 nan 8.180 nan 0.000 0.538 273 A N 2.150 125.029 122.820 0.099 0.000 1.958 273 A HA -0.281 4.039 4.320 -0.000 0.000 0.221 273 A C 1.485 179.091 177.584 0.037 0.000 1.178 273 A CA 2.344 54.409 52.037 0.047 0.000 0.642 273 A CB -0.848 18.116 19.000 -0.060 0.000 0.816 273 A HN 0.472 nan 8.150 nan 0.000 0.453 274 N N -1.290 117.432 118.700 0.037 0.000 2.203 274 N HA 0.306 5.046 4.740 -0.000 0.000 0.207 274 N C -0.448 175.082 175.510 0.034 0.000 1.130 274 N CA -0.203 52.862 53.050 0.025 0.000 0.861 274 N CB 0.421 38.917 38.487 0.015 0.000 1.005 274 N HN 0.443 nan 8.380 nan 0.000 0.507 275 I N 2.066 122.668 120.570 0.054 0.000 2.533 275 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 275 I C -1.740 174.389 176.117 0.021 0.000 1.109 275 I CA -1.674 59.655 61.300 0.048 0.000 1.412 275 I CB 0.322 38.368 38.000 0.076 0.000 1.396 275 I HN -0.101 nan 8.210 nan 0.000 0.543 276 P HA 0.293 nan 4.420 nan 0.000 0.274 276 P C 0.267 177.565 177.300 -0.004 0.000 1.260 276 P CA 0.123 63.225 63.100 0.004 0.000 0.793 276 P CB 0.373 32.077 31.700 0.006 0.000 1.048 277 G N -1.373 107.422 108.800 -0.008 0.000 2.782 277 G HA2 0.351 4.311 3.960 -0.000 0.000 0.228 277 G HA3 0.351 4.311 3.960 -0.000 0.000 0.228 277 G C 0.156 175.040 174.900 -0.026 0.000 1.372 277 G CA 0.001 45.093 45.100 -0.014 0.000 0.862 277 G HN 1.152 nan 8.290 nan 0.000 0.547 278 G N -2.007 106.774 108.800 -0.031 0.000 2.698 278 G HA2 0.109 4.068 3.960 -0.000 0.000 0.233 278 G HA3 0.109 4.068 3.960 -0.000 0.000 0.233 278 G C 0.817 175.695 174.900 -0.037 0.000 1.352 278 G CA 0.350 45.424 45.100 -0.044 0.000 0.879 278 G HN 1.627 nan 8.290 nan 0.000 0.567 279 I N 0.424 120.968 120.570 -0.043 0.000 2.617 279 I HA 0.019 4.188 4.170 -0.000 0.000 0.256 279 I C 1.663 177.763 176.117 -0.028 0.000 1.167 279 I CA 1.365 62.646 61.300 -0.032 0.000 1.469 279 I CB -1.099 36.880 38.000 -0.034 0.000 1.098 279 I HN 0.488 nan 8.210 nan 0.000 0.436 280 N N 0.992 119.670 118.700 -0.036 0.000 2.635 280 N HA 0.464 5.204 4.740 -0.000 0.000 0.307 280 N C 0.214 175.710 175.510 -0.024 0.000 1.433 280 N CA -0.086 52.947 53.050 -0.028 0.000 0.973 280 N CB 0.890 39.357 38.487 -0.033 0.000 1.304 280 N HN 0.312 nan 8.380 nan 0.000 0.507 281 G N 0.000 108.789 108.800 -0.018 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 45.093 45.100 -0.012 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925