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 1e14_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 0.000 177.515 177.584 -0.115 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 2 L N 1.516 122.656 121.223 -0.139 0.000 2.346 2 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 2 L C -0.038 176.699 176.870 -0.222 0.000 1.006 2 L CA -0.784 53.939 54.840 -0.194 0.000 0.817 2 L CB 1.504 43.447 42.059 -0.193 0.000 1.272 2 L HN 0.724 nan 8.230 nan 0.000 0.421 3 L N 1.295 122.331 121.223 -0.312 0.000 2.503 3 L HA -0.091 4.249 4.340 -0.000 0.000 0.287 3 L C 1.781 178.383 176.870 -0.447 0.000 1.252 3 L CA 0.335 54.907 54.840 -0.446 0.000 0.835 3 L CB 0.563 42.130 42.059 -0.821 0.000 1.099 3 L HN 0.938 nan 8.230 nan 0.000 0.516 4 S N 1.075 116.548 115.700 -0.377 0.000 2.399 4 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 4 S C 1.235 175.770 174.600 -0.110 0.000 1.022 4 S CA 1.313 59.409 58.200 -0.173 0.000 0.983 4 S CB -0.490 62.687 63.200 -0.038 0.000 0.803 4 S HN 0.629 nan 8.310 nan 0.000 0.480 5 F N 0.849 120.812 119.950 0.020 0.000 2.693 5 F HA 0.547 5.074 4.527 -0.000 0.000 0.303 5 F C 1.824 177.693 175.800 0.114 0.000 1.097 5 F CA -0.483 57.550 58.000 0.056 0.000 1.330 5 F CB -0.445 38.615 39.000 0.101 0.000 1.067 5 F HN 0.230 nan 8.300 nan 0.000 0.565 6 E N 1.575 121.756 120.200 -0.032 0.000 2.216 6 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 6 E C 2.366 179.021 176.600 0.091 0.000 0.988 6 E CA 0.375 56.835 56.400 0.100 0.000 0.834 6 E CB -0.073 29.519 29.700 -0.181 0.000 0.772 6 E HN 0.466 nan 8.360 nan 0.000 0.479 7 R N 1.257 121.741 120.500 -0.027 0.000 2.117 7 R HA -0.194 4.146 4.340 -0.000 0.000 0.243 7 R C 2.236 178.497 176.300 -0.065 0.000 1.143 7 R CA 2.125 58.181 56.100 -0.073 0.000 0.968 7 R CB -0.202 30.054 30.300 -0.074 0.000 0.863 7 R HN 0.144 nan 8.270 nan 0.000 0.444 8 K N -1.133 119.200 120.400 -0.111 0.000 2.281 8 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 8 K C 0.944 177.404 176.600 -0.232 0.000 1.046 8 K CA 1.564 57.718 56.287 -0.222 0.000 0.938 8 K CB -0.202 32.068 32.500 -0.384 0.000 0.737 8 K HN 0.326 nan 8.250 nan 0.000 0.458 9 Y N 1.062 121.366 120.300 0.007 0.000 2.478 9 Y HA 0.218 4.768 4.550 -0.000 0.000 0.261 9 Y C 0.641 176.566 175.900 0.042 0.000 1.127 9 Y CA -0.388 57.730 58.100 0.030 0.000 1.288 9 Y CB 0.382 38.869 38.460 0.046 0.000 1.084 9 Y HN -0.146 nan 8.280 nan 0.000 0.530 10 R N 1.861 122.412 120.500 0.084 0.000 4.556 10 R HA 0.189 4.529 4.340 -0.000 0.000 0.197 10 R C -0.359 176.057 176.300 0.193 0.000 1.791 10 R CA -0.194 55.914 56.100 0.014 0.000 1.526 10 R CB -0.427 29.582 30.300 -0.486 0.000 1.410 10 R HN 0.075 nan 8.270 nan 0.000 0.826 11 V N -1.736 118.325 119.914 0.246 0.000 3.096 11 V HA 0.619 4.739 4.120 -0.000 0.000 0.319 11 V C -2.341 173.905 176.094 0.253 0.000 1.082 11 V CA -2.951 59.470 62.300 0.201 0.000 1.022 11 V CB 1.350 33.249 31.823 0.127 0.000 1.103 11 V HN 0.141 nan 8.190 nan 0.000 0.455 12 P HA 0.576 nan 4.420 nan 0.000 0.272 12 P C 0.183 177.556 177.300 0.121 0.000 1.223 12 P CA 1.301 64.498 63.100 0.163 0.000 0.784 12 P CB 0.618 32.391 31.700 0.121 0.000 0.923 13 G N -0.032 108.830 108.800 0.103 0.000 2.515 13 G HA2 0.395 4.355 3.960 -0.000 0.000 0.686 13 G HA3 0.395 4.355 3.960 -0.000 0.000 0.686 13 G C 0.255 175.193 174.900 0.063 0.000 1.274 13 G CA 0.250 45.398 45.100 0.079 0.000 0.874 13 G HN 1.000 nan 8.290 nan 0.000 0.631 14 G N -1.687 107.153 108.800 0.067 0.000 2.213 14 G HA2 0.172 4.132 3.960 -0.000 0.000 0.226 14 G HA3 0.172 4.132 3.960 -0.000 0.000 0.226 14 G C 1.206 176.163 174.900 0.095 0.000 0.992 14 G CA 1.292 46.434 45.100 0.069 0.000 0.632 14 G HN 2.815 nan 8.290 nan 0.000 0.511 15 T N -0.563 114.058 114.554 0.112 0.000 2.903 15 T HA 0.577 4.927 4.350 -0.000 0.000 0.314 15 T C 1.564 176.356 174.700 0.154 0.000 1.078 15 T CA 0.370 62.568 62.100 0.164 0.000 1.114 15 T CB 1.472 70.436 68.868 0.160 0.000 0.987 15 T HN 0.328 nan 8.240 nan 0.000 0.548 16 L N 1.450 122.803 121.223 0.218 0.000 2.463 16 L HA 0.340 4.680 4.340 -0.000 0.000 0.219 16 L C 0.039 176.982 176.870 0.122 0.000 1.088 16 L CA -0.032 54.929 54.840 0.202 0.000 0.849 16 L CB 0.487 42.746 42.059 0.333 0.000 1.012 16 L HN 0.482 nan 8.230 nan 0.000 0.468 17 V N -0.869 119.076 119.914 0.052 0.000 2.808 17 V HA 0.593 4.713 4.120 -0.000 0.000 0.308 17 V C 0.591 176.602 176.094 -0.139 0.000 1.099 17 V CA -0.155 62.034 62.300 -0.186 0.000 0.920 17 V CB 1.471 32.906 31.823 -0.647 0.000 1.014 17 V HN 0.262 nan 8.190 nan 0.000 0.425 18 G N 2.866 111.582 108.800 -0.139 0.000 2.176 18 G HA2 0.032 3.992 3.960 -0.000 0.000 0.253 18 G HA3 0.032 3.992 3.960 -0.000 0.000 0.253 18 G C 1.234 176.111 174.900 -0.039 0.000 0.979 18 G CA 0.793 45.855 45.100 -0.062 0.000 0.641 18 G HN 2.336 nan 8.290 nan 0.000 0.530 19 G N 1.371 110.164 108.800 -0.012 0.000 2.634 19 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.318 19 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.318 19 G C 1.170 176.079 174.900 0.015 0.000 1.207 19 G CA 1.754 46.856 45.100 0.004 0.000 0.987 19 G HN 1.967 nan 8.290 nan 0.000 0.547 20 N N 1.251 119.949 118.700 -0.004 0.000 2.422 20 N HA 0.164 4.904 4.740 -0.000 0.000 0.181 20 N C 2.181 177.672 175.510 -0.032 0.000 1.080 20 N CA 1.450 54.506 53.050 0.012 0.000 0.893 20 N CB -0.179 38.318 38.487 0.017 0.000 0.973 20 N HN 0.624 nan 8.380 nan 0.000 0.456 21 L N 0.520 121.656 121.223 -0.144 0.000 1.991 21 L HA -0.106 4.234 4.340 -0.000 0.000 0.221 21 L C 0.896 177.476 176.870 -0.484 0.000 1.079 21 L CA 1.884 56.484 54.840 -0.400 0.000 0.778 21 L CB -0.815 40.892 42.059 -0.586 0.000 0.893 21 L HN 0.122 nan 8.230 nan 0.000 0.437 22 F N -1.483 118.427 119.950 -0.067 0.000 2.684 22 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 22 F C 0.589 175.981 175.800 -0.679 0.000 1.120 22 F CA -0.854 56.895 58.000 -0.419 0.000 1.332 22 F CB -0.433 38.301 39.000 -0.444 0.000 0.986 22 F HN -0.039 nan 8.300 nan 0.000 0.524 23 D N 2.449 122.781 120.400 -0.114 0.000 2.541 23 D HA 0.156 4.796 4.640 -0.000 0.000 0.231 23 D C -0.521 175.808 176.300 0.048 0.000 1.163 23 D CA 0.448 54.423 54.000 -0.042 0.000 1.077 23 D CB -0.521 40.343 40.800 0.107 0.000 1.110 23 D HN 0.194 nan 8.370 nan 0.000 0.499 24 F N -0.572 119.214 119.950 -0.274 0.000 2.817 24 F HA 0.595 5.121 4.527 -0.000 0.000 0.317 24 F C -1.236 174.358 175.800 -0.343 0.000 1.168 24 F CA -1.573 56.346 58.000 -0.134 0.000 0.911 24 F CB 0.863 39.896 39.000 0.054 0.000 1.337 24 F HN -0.142 nan 8.300 nan 0.000 0.464 25 W N 0.331 121.860 121.300 0.382 0.000 2.671 25 W HA 0.761 5.421 4.660 0.000 0.000 0.360 25 W C -1.355 175.341 176.519 0.295 0.000 1.128 25 W CA -1.276 56.232 57.345 0.272 0.000 1.184 25 W CB 2.088 31.691 29.460 0.239 0.000 1.415 25 W HN 0.352 nan 8.180 nan 0.000 0.604 26 V N 1.862 122.060 119.914 0.473 0.000 2.398 26 V HA 0.454 4.574 4.120 -0.000 0.000 0.282 26 V C 0.653 176.959 176.094 0.354 0.000 1.014 26 V CA 0.551 63.055 62.300 0.340 0.000 0.838 26 V CB 0.662 32.630 31.823 0.242 0.000 1.018 26 V HN 0.953 nan 8.190 nan 0.000 0.432 27 G N 7.888 116.839 108.800 0.251 0.000 2.556 27 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.283 27 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.283 27 G C -1.208 173.777 174.900 0.143 0.000 1.177 27 G CA 0.429 45.633 45.100 0.172 0.000 0.978 27 G HN 0.546 nan 8.290 nan 0.000 0.554 28 P HA 0.228 nan 4.420 nan 0.000 0.230 28 P C 0.644 177.992 177.300 0.080 0.000 1.168 28 P CA 0.453 63.504 63.100 -0.082 0.000 0.793 28 P CB 0.037 31.544 31.700 -0.322 0.000 0.851 29 F N 0.427 120.535 119.950 0.264 0.000 2.543 29 F HA 0.107 4.634 4.527 0.000 0.000 0.375 29 F C 1.291 177.284 175.800 0.322 0.000 1.075 29 F CA -0.278 57.871 58.000 0.248 0.000 1.225 29 F CB -0.416 38.672 39.000 0.147 0.000 1.099 29 F HN -0.079 nan 8.300 nan 0.000 0.561 30 Y N 3.166 123.609 120.300 0.238 0.000 2.326 30 Y HA 0.468 5.018 4.550 0.000 0.000 0.333 30 Y C -0.431 175.343 175.900 -0.211 0.000 1.240 30 Y CA -0.969 56.975 58.100 -0.260 0.000 1.365 30 Y CB 0.879 39.151 38.460 -0.312 0.000 1.289 30 Y HN 0.254 nan 8.280 nan 0.000 0.548 31 V N 7.060 126.181 119.914 -1.322 0.000 2.276 31 V HA 0.396 4.516 4.120 -0.000 0.000 0.268 31 V C 0.578 175.947 176.094 -1.209 0.000 1.032 31 V CA -0.155 61.566 62.300 -0.965 0.000 0.810 31 V CB 0.163 31.502 31.823 -0.807 0.000 1.060 31 V HN 1.062 nan 8.190 nan 0.000 0.446 32 G N 1.369 109.709 108.800 -0.766 0.000 2.546 32 G HA2 0.227 4.187 3.960 -0.000 0.000 0.239 32 G HA3 0.227 4.187 3.960 -0.000 0.000 0.239 32 G C 0.603 175.311 174.900 -0.320 0.000 1.476 32 G CA -0.059 44.812 45.100 -0.382 0.000 1.064 32 G HN 0.489 nan 8.290 nan 0.000 0.561 33 F N -0.188 119.574 119.950 -0.313 0.000 2.102 33 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 33 F C 2.123 177.561 175.800 -0.604 0.000 1.105 33 F CA 1.404 59.029 58.000 -0.626 0.000 1.239 33 F CB -0.296 38.371 39.000 -0.556 0.000 0.991 33 F HN 0.150 nan 8.300 nan 0.000 0.474 34 F N 0.765 120.566 119.950 -0.249 0.000 2.546 34 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 34 F C 2.521 178.193 175.800 -0.213 0.000 1.120 34 F CA 0.863 58.716 58.000 -0.245 0.000 1.456 34 F CB -1.258 37.752 39.000 0.017 0.000 1.088 34 F HN 0.105 nan 8.300 nan 0.000 0.572 35 G N -0.423 108.283 108.800 -0.157 0.000 2.426 35 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.214 35 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.214 35 G C 1.777 176.566 174.900 -0.185 0.000 1.156 35 G CA 0.698 45.709 45.100 -0.149 0.000 0.802 35 G HN 0.217 nan 8.290 nan 0.000 0.534 36 V N 1.661 121.318 119.914 -0.429 0.000 2.307 36 V HA -0.113 4.007 4.120 -0.000 0.000 0.245 36 V C 3.325 179.242 176.094 -0.295 0.000 1.045 36 V CA 2.017 64.049 62.300 -0.446 0.000 1.024 36 V CB -0.800 30.522 31.823 -0.835 0.000 0.651 36 V HN 0.437 nan 8.190 nan 0.000 0.449 37 A N 0.581 123.117 122.820 -0.474 0.000 1.883 37 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 37 A C 2.545 180.238 177.584 0.183 0.000 1.186 37 A CA 2.851 54.754 52.037 -0.223 0.000 0.624 37 A CB -1.137 17.749 19.000 -0.190 0.000 0.822 37 A HN 0.628 nan 8.150 nan 0.000 0.444 38 T N -2.979 111.715 114.554 0.233 0.000 2.788 38 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 38 T C 1.725 176.567 174.700 0.238 0.000 1.044 38 T CA 1.686 63.981 62.100 0.326 0.000 1.139 38 T CB -0.516 68.600 68.868 0.414 0.000 0.867 38 T HN 0.361 nan 8.240 nan 0.000 0.454 39 F N 0.924 120.893 119.950 0.033 0.000 2.134 39 F HA 0.035 4.562 4.527 0.000 0.000 0.299 39 F C 1.815 177.590 175.800 -0.042 0.000 1.097 39 F CA 1.298 59.285 58.000 -0.022 0.000 1.264 39 F CB -0.631 38.335 39.000 -0.056 0.000 1.001 39 F HN 0.249 nan 8.300 nan 0.000 0.479 40 F N 0.136 120.021 119.950 -0.108 0.000 2.075 40 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 40 F C 1.897 177.506 175.800 -0.318 0.000 1.113 40 F CA 1.836 59.660 58.000 -0.294 0.000 1.218 40 F CB -1.047 37.700 39.000 -0.422 0.000 0.984 40 F HN -0.040 nan 8.300 nan 0.000 0.472 41 F N 0.760 120.527 119.950 -0.305 0.000 2.134 41 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 41 F C 2.643 178.181 175.800 -0.437 0.000 1.097 41 F CA 1.281 59.026 58.000 -0.424 0.000 1.264 41 F CB -1.534 37.353 39.000 -0.189 0.000 1.001 41 F HN 0.093 nan 8.300 nan 0.000 0.479 42 A N -0.114 122.608 122.820 -0.165 0.000 1.930 42 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 42 A C 2.335 179.715 177.584 -0.339 0.000 1.175 42 A CA 1.627 53.519 52.037 -0.241 0.000 0.627 42 A CB -1.155 17.737 19.000 -0.181 0.000 0.815 42 A HN 0.299 nan 8.150 nan 0.000 0.443 43 A N -0.891 121.634 122.820 -0.492 0.000 2.021 43 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 43 A C 2.086 179.428 177.584 -0.403 0.000 1.163 43 A CA 0.863 52.592 52.037 -0.513 0.000 0.676 43 A CB -0.357 18.166 19.000 -0.797 0.000 0.818 43 A HN 0.461 nan 8.150 nan 0.000 0.453 44 L N -0.604 120.332 121.223 -0.478 0.000 1.988 44 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 44 L C 2.734 179.452 176.870 -0.254 0.000 1.071 44 L CA 1.573 56.171 54.840 -0.403 0.000 0.744 44 L CB -0.918 40.810 42.059 -0.552 0.000 0.893 44 L HN 0.456 nan 8.230 nan 0.000 0.433 45 G N 0.261 108.907 108.800 -0.257 0.000 2.513 45 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.219 45 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.219 45 G C 1.519 176.322 174.900 -0.160 0.000 1.160 45 G CA 1.268 46.243 45.100 -0.209 0.000 0.767 45 G HN 0.386 nan 8.290 nan 0.000 0.571 46 I N 0.372 120.837 120.570 -0.174 0.000 2.163 46 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 46 I C 2.723 178.807 176.117 -0.056 0.000 1.085 46 I CA 0.880 62.110 61.300 -0.116 0.000 1.347 46 I CB -0.225 37.692 38.000 -0.138 0.000 1.044 46 I HN 0.172 nan 8.210 nan 0.000 0.408 47 I N 0.385 120.908 120.570 -0.078 0.000 2.099 47 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 47 I C 2.427 178.583 176.117 0.065 0.000 1.066 47 I CA 1.679 62.968 61.300 -0.019 0.000 1.324 47 I CB -0.346 37.610 38.000 -0.074 0.000 1.037 47 I HN 0.170 nan 8.210 nan 0.000 0.401 48 L N 0.118 121.370 121.223 0.049 0.000 2.127 48 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 48 L C 2.463 179.391 176.870 0.097 0.000 1.089 48 L CA 1.374 56.301 54.840 0.145 0.000 0.757 48 L CB -0.515 41.586 42.059 0.070 0.000 0.899 48 L HN 0.304 nan 8.230 nan 0.000 0.434 49 I N -0.321 120.268 120.570 0.031 0.000 2.252 49 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 49 I C 2.802 178.949 176.117 0.051 0.000 1.102 49 I CA 1.008 62.318 61.300 0.017 0.000 1.385 49 I CB -0.380 37.614 38.000 -0.010 0.000 1.064 49 I HN 0.200 nan 8.210 nan 0.000 0.414 50 A N 0.377 123.264 122.820 0.112 0.000 1.902 50 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 50 A C 2.119 179.781 177.584 0.129 0.000 1.181 50 A CA 1.453 53.599 52.037 0.182 0.000 0.623 50 A CB -1.114 18.067 19.000 0.303 0.000 0.818 50 A HN 0.639 nan 8.150 nan 0.000 0.443 51 W N 0.979 122.256 121.300 -0.039 0.000 2.338 51 W HA -0.160 4.500 4.660 -0.000 0.000 0.304 51 W C 2.659 179.117 176.519 -0.102 0.000 1.212 51 W CA 1.387 58.694 57.345 -0.064 0.000 1.264 51 W CB -0.880 28.553 29.460 -0.044 0.000 1.142 51 W HN 0.320 nan 8.180 nan 0.000 0.512 52 S N -0.007 115.633 115.700 -0.100 0.000 2.382 52 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 52 S C 2.076 176.563 174.600 -0.189 0.000 1.027 52 S CA 1.847 59.911 58.200 -0.226 0.000 0.991 52 S CB -0.753 62.360 63.200 -0.145 0.000 0.823 52 S HN 0.268 nan 8.310 nan 0.000 0.469 53 A N 1.513 124.226 122.820 -0.179 0.000 1.851 53 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 53 A C 2.444 179.795 177.584 -0.389 0.000 1.195 53 A CA 2.337 54.200 52.037 -0.288 0.000 0.622 53 A CB -1.519 17.237 19.000 -0.406 0.000 0.831 53 A HN 0.894 nan 8.150 nan 0.000 0.444 54 V N -1.259 118.401 119.914 -0.424 0.000 2.282 54 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 54 V C 2.366 178.353 176.094 -0.178 0.000 1.057 54 V CA 2.146 64.251 62.300 -0.325 0.000 1.032 54 V CB -1.370 30.360 31.823 -0.155 0.000 0.645 54 V HN 0.473 nan 8.190 nan 0.000 0.447 55 L N 0.367 121.497 121.223 -0.155 0.000 2.265 55 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 55 L C 2.859 179.656 176.870 -0.121 0.000 1.117 55 L CA 2.177 56.933 54.840 -0.140 0.000 0.782 55 L CB -0.656 41.270 42.059 -0.222 0.000 0.914 55 L HN 0.559 nan 8.230 nan 0.000 0.441 56 Q N -0.180 119.539 119.800 -0.135 0.000 2.212 56 Q HA 0.009 4.349 4.340 -0.000 0.000 0.199 56 Q C 1.592 177.546 176.000 -0.077 0.000 0.950 56 Q CA 1.492 57.242 55.803 -0.088 0.000 0.863 56 Q CB 0.406 29.100 28.738 -0.073 0.000 0.944 56 Q HN 0.350 nan 8.270 nan 0.000 0.465 57 G N -0.512 108.217 108.800 -0.118 0.000 2.699 57 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.198 57 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.198 57 G C 0.273 175.104 174.900 -0.116 0.000 1.033 57 G CA 0.087 45.133 45.100 -0.090 0.000 0.728 57 G HN 0.445 nan 8.290 nan 0.000 0.484 58 T N -1.667 112.805 114.554 -0.137 0.000 2.926 58 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 58 T C -0.448 174.134 174.700 -0.197 0.000 1.054 58 T CA -0.199 61.841 62.100 -0.100 0.000 1.015 58 T CB 1.405 70.282 68.868 0.014 0.000 1.167 58 T HN 0.275 nan 8.240 nan 0.000 0.526 59 W N 1.112 122.440 121.300 0.047 0.000 3.008 59 W HA 0.389 5.049 4.660 0.000 0.000 0.355 59 W C 0.816 177.363 176.519 0.048 0.000 1.095 59 W CA -0.670 56.701 57.345 0.044 0.000 1.738 59 W CB 0.543 30.026 29.460 0.038 0.000 1.091 59 W HN 0.452 nan 8.180 nan 0.000 0.574 60 N N 1.998 120.842 118.700 0.240 0.000 2.452 60 N HA 0.030 4.770 4.740 -0.000 0.000 0.266 60 N C -1.589 174.025 175.510 0.174 0.000 1.175 60 N CA -1.270 51.892 53.050 0.188 0.000 0.945 60 N CB 1.468 40.044 38.487 0.149 0.000 1.063 60 N HN -0.137 nan 8.380 nan 0.000 0.472 61 P HA -0.100 nan 4.420 nan 0.000 0.218 61 P C 0.608 177.995 177.300 0.145 0.000 1.149 61 P CA 1.287 64.471 63.100 0.140 0.000 0.817 61 P CB 0.335 32.102 31.700 0.111 0.000 0.785 62 Q N -1.495 118.424 119.800 0.198 0.000 2.432 62 Q HA 0.035 4.375 4.340 -0.000 0.000 0.205 62 Q C 1.127 177.316 176.000 0.316 0.000 0.945 62 Q CA 0.560 56.553 55.803 0.317 0.000 0.924 62 Q CB -0.087 28.901 28.738 0.417 0.000 1.016 62 Q HN 0.231 nan 8.270 nan 0.000 0.503 63 L N -0.322 121.025 121.223 0.206 0.000 2.500 63 L HA 0.195 4.535 4.340 -0.000 0.000 0.219 63 L C 0.822 177.773 176.870 0.136 0.000 1.057 63 L CA 0.262 55.205 54.840 0.172 0.000 0.854 63 L CB -0.091 42.042 42.059 0.124 0.000 1.078 63 L HN 0.108 nan 8.230 nan 0.000 0.480 64 I N 0.256 120.891 120.570 0.109 0.000 2.996 64 I HA -0.114 4.056 4.170 -0.000 0.000 0.310 64 I C 0.594 176.750 176.117 0.064 0.000 1.225 64 I CA 0.857 62.196 61.300 0.065 0.000 1.442 64 I CB -0.005 38.031 38.000 0.061 0.000 1.334 64 I HN 0.133 nan 8.210 nan 0.000 0.550 65 S N 5.152 120.872 115.700 0.033 0.000 2.536 65 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 65 S C -0.984 173.555 174.600 -0.102 0.000 1.134 65 S CA -0.612 57.564 58.200 -0.041 0.000 0.897 65 S CB 1.648 64.834 63.200 -0.024 0.000 1.094 65 S HN 0.265 nan 8.310 nan 0.000 0.473 66 V N 5.182 124.973 119.914 -0.205 0.000 2.409 66 V HA 0.469 4.589 4.120 -0.000 0.000 0.290 66 V C -1.406 174.513 176.094 -0.291 0.000 1.017 66 V CA -0.561 61.663 62.300 -0.126 0.000 0.841 66 V CB 0.786 32.610 31.823 0.001 0.000 1.003 66 V HN 0.870 nan 8.190 nan 0.000 0.426 67 Y N 6.147 126.371 120.300 -0.127 0.000 2.352 67 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 67 Y C -1.872 173.777 175.900 -0.418 0.000 1.166 67 Y CA -2.495 55.444 58.100 -0.269 0.000 1.182 67 Y CB 1.426 39.771 38.460 -0.193 0.000 1.216 67 Y HN 0.403 nan 8.280 nan 0.000 0.474 68 P HA 0.098 nan 4.420 nan 0.000 0.274 68 P C -2.654 174.406 177.300 -0.400 0.000 1.237 68 P CA -1.670 60.843 63.100 -0.978 0.000 0.793 68 P CB 0.048 30.786 31.700 -1.604 0.000 0.977 69 P HA -0.088 nan 4.420 nan 0.000 0.259 69 P C 0.174 177.456 177.300 -0.030 0.000 1.155 69 P CA 0.697 63.714 63.100 -0.138 0.000 0.759 69 P CB -0.172 31.494 31.700 -0.057 0.000 0.753 70 A N 3.605 126.472 122.820 0.079 0.000 2.492 70 A HA 0.005 4.325 4.320 -0.000 0.000 0.236 70 A C 1.450 179.039 177.584 0.009 0.000 1.078 70 A CA -0.103 51.945 52.037 0.019 0.000 0.773 70 A CB -0.360 18.660 19.000 0.034 0.000 1.023 70 A HN 0.506 nan 8.150 nan 0.000 0.504 71 L N 0.251 121.403 121.223 -0.118 0.000 2.263 71 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 71 L C 2.049 178.863 176.870 -0.093 0.000 1.111 71 L CA 1.757 56.490 54.840 -0.180 0.000 0.773 71 L CB -0.860 41.051 42.059 -0.248 0.000 0.906 71 L HN 0.715 nan 8.230 nan 0.000 0.439 72 E N -0.968 119.177 120.200 -0.092 0.000 2.209 72 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 72 E C 1.774 178.260 176.600 -0.189 0.000 0.993 72 E CA 1.277 57.573 56.400 -0.173 0.000 0.819 72 E CB -0.371 29.160 29.700 -0.281 0.000 0.745 72 E HN 0.596 nan 8.360 nan 0.000 0.477 73 Y N -0.663 119.615 120.300 -0.037 0.000 2.466 73 Y HA 0.259 4.809 4.550 -0.000 0.000 0.272 73 Y C 1.702 177.595 175.900 -0.012 0.000 1.169 73 Y CA 0.261 58.363 58.100 0.002 0.000 1.285 73 Y CB -0.087 38.404 38.460 0.053 0.000 1.078 73 Y HN 0.074 nan 8.280 nan 0.000 0.523 74 G N 1.081 109.915 108.800 0.056 0.000 2.582 74 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.288 74 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.288 74 G C 0.294 175.074 174.900 -0.201 0.000 1.247 74 G CA 0.374 45.434 45.100 -0.067 0.000 0.972 74 G HN 0.264 nan 8.290 nan 0.000 0.557 75 L N 2.542 123.583 121.223 -0.304 0.000 2.805 75 L HA 0.494 4.834 4.340 -0.000 0.000 0.237 75 L C 1.583 178.487 176.870 0.055 0.000 1.252 75 L CA 0.212 54.720 54.840 -0.554 0.000 1.064 75 L CB -0.602 41.142 42.059 -0.525 0.000 1.361 75 L HN 0.723 nan 8.230 nan 0.000 0.474 76 G N -0.981 107.943 108.800 0.207 0.000 2.552 76 G HA2 0.552 4.512 3.960 -0.000 0.000 0.318 76 G HA3 0.552 4.512 3.960 -0.000 0.000 0.318 76 G C 0.201 175.311 174.900 0.350 0.000 1.240 76 G CA -0.170 45.090 45.100 0.266 0.000 1.002 76 G HN 0.178 nan 8.290 nan 0.000 0.493 77 G N -1.513 107.408 108.800 0.203 0.000 2.583 77 G HA2 0.639 4.599 3.960 -0.000 0.000 0.275 77 G HA3 0.639 4.599 3.960 -0.000 0.000 0.275 77 G C -0.127 174.740 174.900 -0.055 0.000 1.342 77 G CA 0.620 45.766 45.100 0.078 0.000 1.030 77 G HN 1.651 nan 8.290 nan 0.000 0.520 78 A N -0.993 121.702 122.820 -0.209 0.000 2.597 78 A HA 0.710 5.030 4.320 -0.000 0.000 0.292 78 A C -3.040 174.371 177.584 -0.288 0.000 1.057 78 A CA -0.989 50.730 52.037 -0.530 0.000 0.674 78 A CB 0.914 19.323 19.000 -0.985 0.000 1.278 78 A HN 0.514 nan 8.150 nan 0.000 0.416 79 P HA 0.309 nan 4.420 nan 0.000 0.267 79 P C 1.156 178.357 177.300 -0.164 0.000 1.205 79 P CA -0.248 62.776 63.100 -0.125 0.000 0.765 79 P CB 0.350 32.016 31.700 -0.057 0.000 0.828 80 L N 2.555 123.689 121.223 -0.148 0.000 2.040 80 L HA -0.356 3.984 4.340 -0.000 0.000 0.228 80 L C 2.224 178.942 176.870 -0.253 0.000 1.092 80 L CA 2.419 57.132 54.840 -0.212 0.000 0.805 80 L CB -1.414 40.483 42.059 -0.270 0.000 0.905 80 L HN 0.426 nan 8.230 nan 0.000 0.443 81 A N 0.127 122.806 122.820 -0.235 0.000 2.172 81 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 81 A C 1.043 178.540 177.584 -0.145 0.000 1.154 81 A CA 1.121 53.030 52.037 -0.213 0.000 0.701 81 A CB -0.400 18.495 19.000 -0.175 0.000 0.789 81 A HN 0.584 nan 8.150 nan 0.000 0.465 82 K N -1.721 118.595 120.400 -0.140 0.000 2.762 82 K HA 0.514 4.834 4.320 -0.000 0.000 0.180 82 K C 0.455 176.938 176.600 -0.195 0.000 1.067 82 K CA -0.159 56.058 56.287 -0.117 0.000 0.973 82 K CB 0.101 32.577 32.500 -0.041 0.000 1.290 82 K HN 0.545 nan 8.250 nan 0.000 0.604 83 G N 0.754 109.461 108.800 -0.155 0.000 2.157 83 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 83 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 83 G C 0.738 175.556 174.900 -0.137 0.000 0.979 83 G CA 0.065 45.073 45.100 -0.153 0.000 0.650 83 G HN 0.637 nan 8.290 nan 0.000 0.529 84 G N 0.227 108.927 108.800 -0.168 0.000 2.408 84 G HA2 0.196 4.156 3.960 -0.000 0.000 0.213 84 G HA3 0.196 4.156 3.960 -0.000 0.000 0.213 84 G C 1.803 176.628 174.900 -0.125 0.000 1.177 84 G CA 0.977 45.983 45.100 -0.157 0.000 0.802 84 G HN 0.504 nan 8.290 nan 0.000 0.533 85 L N -0.909 120.227 121.223 -0.144 0.000 2.012 85 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 85 L C 2.624 179.446 176.870 -0.080 0.000 1.073 85 L CA 1.656 56.417 54.840 -0.132 0.000 0.748 85 L CB -0.489 41.450 42.059 -0.199 0.000 0.891 85 L HN 0.469 nan 8.230 nan 0.000 0.431 86 W N 1.131 122.290 121.300 -0.235 0.000 2.338 86 W HA -0.258 4.402 4.660 -0.000 0.000 0.304 86 W C 2.662 179.008 176.519 -0.289 0.000 1.212 86 W CA 1.689 58.869 57.345 -0.275 0.000 1.264 86 W CB -0.089 29.133 29.460 -0.397 0.000 1.142 86 W HN 0.152 nan 8.180 nan 0.000 0.512 87 Q N -0.169 119.588 119.800 -0.071 0.000 2.079 87 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 87 Q C 2.169 177.949 176.000 -0.367 0.000 0.974 87 Q CA 2.136 57.747 55.803 -0.320 0.000 0.840 87 Q CB -0.437 28.126 28.738 -0.291 0.000 0.898 87 Q HN 0.431 nan 8.270 nan 0.000 0.430 88 I N 0.353 120.780 120.570 -0.238 0.000 2.202 88 I HA -0.245 3.924 4.170 -0.000 0.000 0.242 88 I C 2.201 178.177 176.117 -0.235 0.000 1.091 88 I CA 1.021 62.208 61.300 -0.188 0.000 1.368 88 I CB -0.375 37.565 38.000 -0.100 0.000 1.058 88 I HN 0.164 nan 8.210 nan 0.000 0.410 89 I N 0.804 121.221 120.570 -0.256 0.000 2.264 89 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 89 I C 2.536 178.419 176.117 -0.390 0.000 1.111 89 I CA 1.593 62.727 61.300 -0.277 0.000 1.382 89 I CB -0.683 37.198 38.000 -0.198 0.000 1.060 89 I HN 0.253 nan 8.210 nan 0.000 0.418 90 T N 1.013 115.240 114.554 -0.544 0.000 2.833 90 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 90 T C 1.884 176.325 174.700 -0.432 0.000 1.054 90 T CA 1.221 62.963 62.100 -0.597 0.000 1.135 90 T CB -0.186 68.014 68.868 -1.114 0.000 0.869 90 T HN 0.262 nan 8.240 nan 0.000 0.466 91 I N 0.404 120.745 120.570 -0.381 0.000 2.286 91 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 91 I C 2.532 178.463 176.117 -0.309 0.000 1.104 91 I CA 0.701 61.833 61.300 -0.281 0.000 1.397 91 I CB -0.292 37.597 38.000 -0.185 0.000 1.072 91 I HN 0.316 nan 8.210 nan 0.000 0.417 92 C N 0.583 119.715 119.300 -0.281 0.000 2.453 92 C HA -0.097 4.363 4.460 -0.000 0.000 0.277 92 C C 3.192 177.886 174.990 -0.493 0.000 1.262 92 C CA 0.821 59.684 59.018 -0.258 0.000 1.718 92 C CB -1.195 26.425 27.740 -0.200 0.000 2.031 92 C HN 0.590 nan 8.230 nan 0.000 0.480 93 A N 0.508 122.966 122.820 -0.603 0.000 1.873 93 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 93 A C 2.189 179.042 177.584 -1.218 0.000 1.193 93 A CA 2.779 54.190 52.037 -1.044 0.000 0.629 93 A CB -1.343 17.132 19.000 -0.875 0.000 0.826 93 A HN 0.563 nan 8.150 nan 0.000 0.447 94 T N -0.304 113.878 114.554 -0.620 0.000 2.684 94 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 94 T C 1.962 176.372 174.700 -0.484 0.000 1.036 94 T CA 1.757 63.636 62.100 -0.369 0.000 1.148 94 T CB -0.799 67.947 68.868 -0.203 0.000 0.863 94 T HN 0.633 nan 8.240 nan 0.000 0.436 95 G N 1.075 109.428 108.800 -0.745 0.000 2.459 95 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 95 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 95 G C 1.867 176.302 174.900 -0.775 0.000 1.183 95 G CA 1.009 45.331 45.100 -1.296 0.000 0.776 95 G HN 0.590 nan 8.290 nan 0.000 0.552 96 A N 0.390 122.885 122.820 -0.541 0.000 1.908 96 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 96 A C 2.184 179.809 177.584 0.068 0.000 1.181 96 A CA 1.728 53.674 52.037 -0.152 0.000 0.627 96 A CB -0.507 18.336 19.000 -0.261 0.000 0.818 96 A HN 0.275 nan 8.150 nan 0.000 0.445 97 F N -0.365 119.554 119.950 -0.051 0.000 2.128 97 F HA -0.048 4.479 4.527 0.000 0.000 0.295 97 F C 2.523 178.435 175.800 0.185 0.000 1.100 97 F CA 0.590 58.650 58.000 0.100 0.000 1.260 97 F CB -1.330 37.625 39.000 -0.074 0.000 1.009 97 F HN 0.013 nan 8.300 nan 0.000 0.476 98 V N -0.504 119.518 119.914 0.180 0.000 2.343 98 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 98 V C 2.406 178.564 176.094 0.106 0.000 1.051 98 V CA 2.074 64.429 62.300 0.090 0.000 1.036 98 V CB -0.966 30.849 31.823 -0.013 0.000 0.654 98 V HN 0.303 nan 8.190 nan 0.000 0.451 99 S N -1.339 114.449 115.700 0.147 0.000 2.370 99 S HA -0.248 4.222 4.470 -0.000 0.000 0.226 99 S C 1.624 176.382 174.600 0.263 0.000 1.033 99 S CA 1.663 60.002 58.200 0.233 0.000 1.011 99 S CB -0.440 62.980 63.200 0.367 0.000 0.852 99 S HN 0.774 nan 8.310 nan 0.000 0.457 100 W N 2.247 123.652 121.300 0.176 0.000 2.338 100 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 100 W C 2.475 179.095 176.519 0.167 0.000 1.212 100 W CA 1.421 58.870 57.345 0.172 0.000 1.264 100 W CB -0.507 29.072 29.460 0.198 0.000 1.142 100 W HN 0.358 nan 8.180 nan 0.000 0.512 101 A N 0.686 123.773 122.820 0.445 0.000 1.877 101 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 101 A C 2.126 179.728 177.584 0.030 0.000 1.186 101 A CA 1.778 54.008 52.037 0.323 0.000 0.620 101 A CB -1.187 18.019 19.000 0.343 0.000 0.822 101 A HN 0.328 nan 8.150 nan 0.000 0.443 102 L N -0.952 120.185 121.223 -0.143 0.000 2.201 102 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 102 L C 2.694 179.410 176.870 -0.256 0.000 1.105 102 L CA 1.399 56.000 54.840 -0.399 0.000 0.775 102 L CB -0.425 41.006 42.059 -1.046 0.000 0.913 102 L HN 0.490 nan 8.230 nan 0.000 0.440 103 R N 0.712 121.141 120.500 -0.118 0.000 2.066 103 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 103 R C 2.044 178.323 176.300 -0.035 0.000 1.131 103 R CA 1.501 57.616 56.100 0.025 0.000 0.955 103 R CB -0.121 30.156 30.300 -0.039 0.000 0.851 103 R HN 0.353 nan 8.270 nan 0.000 0.432 104 E N -0.047 120.077 120.200 -0.127 0.000 2.070 104 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 104 E C 1.957 178.567 176.600 0.016 0.000 1.004 104 E CA 1.861 58.212 56.400 -0.083 0.000 0.805 104 E CB -0.020 29.640 29.700 -0.065 0.000 0.744 104 E HN 0.197 nan 8.360 nan 0.000 0.451 105 V N 1.346 121.269 119.914 0.016 0.000 2.407 105 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 105 V C 2.035 178.189 176.094 0.101 0.000 1.055 105 V CA 1.813 64.145 62.300 0.054 0.000 1.049 105 V CB -0.451 31.304 31.823 -0.113 0.000 0.662 105 V HN 0.261 nan 8.190 nan 0.000 0.455 106 E N -0.113 120.130 120.200 0.072 0.000 2.072 106 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 106 E C 2.209 178.781 176.600 -0.047 0.000 0.985 106 E CA 1.432 57.882 56.400 0.082 0.000 0.801 106 E CB -0.180 29.643 29.700 0.206 0.000 0.750 106 E HN 0.557 nan 8.360 nan 0.000 0.452 107 I N 0.774 121.293 120.570 -0.086 0.000 2.286 107 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 107 I C 2.457 178.541 176.117 -0.054 0.000 1.115 107 I CA 0.579 61.783 61.300 -0.159 0.000 1.392 107 I CB -0.256 37.682 38.000 -0.103 0.000 1.065 107 I HN 0.238 nan 8.210 nan 0.000 0.418 108 C N 0.625 119.944 119.300 0.031 0.000 2.429 108 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 108 C C 2.915 177.931 174.990 0.044 0.000 1.262 108 C CA 0.877 59.932 59.018 0.061 0.000 1.733 108 C CB -1.218 26.639 27.740 0.196 0.000 2.010 108 C HN 0.435 nan 8.230 nan 0.000 0.483 109 R N 0.778 121.340 120.500 0.103 0.000 2.081 109 R HA -0.129 4.210 4.340 -0.000 0.000 0.235 109 R C 2.311 178.634 176.300 0.037 0.000 1.131 109 R CA 1.253 57.406 56.100 0.089 0.000 0.960 109 R CB -0.303 30.080 30.300 0.137 0.000 0.856 109 R HN 0.537 nan 8.270 nan 0.000 0.436 110 K N 0.851 121.251 120.400 0.001 0.000 2.057 110 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 110 K C 1.755 178.385 176.600 0.050 0.000 1.049 110 K CA 1.171 57.463 56.287 0.010 0.000 0.931 110 K CB 0.044 32.500 32.500 -0.074 0.000 0.714 110 K HN 0.142 nan 8.250 nan 0.000 0.440 111 L N -0.587 120.650 121.223 0.023 0.000 2.492 111 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 111 L C 1.035 177.919 176.870 0.022 0.000 1.132 111 L CA 0.530 55.385 54.840 0.025 0.000 0.850 111 L CB 0.223 42.258 42.059 -0.040 0.000 0.966 111 L HN 0.545 nan 8.230 nan 0.000 0.454 112 G N 1.364 110.167 108.800 0.004 0.000 2.147 112 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 112 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 112 G C 0.262 175.127 174.900 -0.058 0.000 1.005 112 G CA 0.485 45.575 45.100 -0.016 0.000 0.713 112 G HN 0.457 nan 8.290 nan 0.000 0.515 113 I N -1.730 118.794 120.570 -0.077 0.000 2.707 113 I HA 0.854 5.024 4.170 -0.000 0.000 0.309 113 I C 0.992 177.016 176.117 -0.155 0.000 1.001 113 I CA -0.901 60.344 61.300 -0.090 0.000 1.129 113 I CB 1.383 39.347 38.000 -0.060 0.000 1.308 113 I HN 0.194 nan 8.210 nan 0.000 0.466 114 G N 2.121 110.868 108.800 -0.089 0.000 2.647 114 G HA2 0.023 3.983 3.960 -0.000 0.000 0.234 114 G HA3 0.023 3.983 3.960 -0.000 0.000 0.234 114 G C -0.340 174.578 174.900 0.030 0.000 1.252 114 G CA -0.156 44.920 45.100 -0.040 0.000 0.846 114 G HN 0.711 nan 8.290 nan 0.000 0.589 115 Y N 0.042 120.381 120.300 0.065 0.000 2.471 115 Y HA 0.090 4.640 4.550 0.000 0.000 0.286 115 Y C 2.324 178.272 175.900 0.080 0.000 1.188 115 Y CA -0.016 58.109 58.100 0.042 0.000 1.286 115 Y CB -0.466 37.986 38.460 -0.014 0.000 1.072 115 Y HN 0.682 nan 8.280 nan 0.000 0.517 116 H N -0.758 118.389 119.070 0.129 0.000 2.426 116 H HA -0.179 4.377 4.556 0.000 0.000 0.298 116 H C 2.052 177.506 175.328 0.210 0.000 1.107 116 H CA 1.955 58.066 56.048 0.106 0.000 1.298 116 H CB -0.343 29.427 29.762 0.014 0.000 1.377 116 H HN 0.344 nan 8.280 nan 0.000 0.519 117 I N 0.574 121.327 120.570 0.304 0.000 2.133 117 I HA -0.145 4.025 4.170 -0.000 0.000 0.238 117 I C -0.424 175.872 176.117 0.298 0.000 1.074 117 I CA 0.814 62.263 61.300 0.247 0.000 1.342 117 I CB -1.229 36.868 38.000 0.161 0.000 1.053 117 I HN 0.242 nan 8.210 nan 0.000 0.404 118 P HA -0.233 nan 4.420 nan 0.000 0.216 118 P C 1.835 179.335 177.300 0.333 0.000 1.150 118 P CA 1.670 64.956 63.100 0.309 0.000 0.837 118 P CB -0.269 31.554 31.700 0.205 0.000 0.786 119 F N 1.459 121.515 119.950 0.176 0.000 2.095 119 F HA -0.145 4.382 4.527 0.000 0.000 0.298 119 F C 2.301 178.258 175.800 0.261 0.000 1.104 119 F CA 1.925 60.032 58.000 0.178 0.000 1.232 119 F CB -0.814 38.262 39.000 0.126 0.000 0.987 119 F HN -0.084 nan 8.300 nan 0.000 0.475 120 A N 0.017 123.066 122.820 0.381 0.000 1.898 120 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 120 A C 2.100 179.828 177.584 0.240 0.000 1.181 120 A CA 1.354 53.516 52.037 0.208 0.000 0.620 120 A CB -1.600 17.522 19.000 0.203 0.000 0.819 120 A HN 0.541 nan 8.150 nan 0.000 0.442 121 F N 1.491 121.520 119.950 0.133 0.000 2.202 121 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 121 F C 2.321 178.179 175.800 0.096 0.000 1.082 121 F CA 0.822 58.890 58.000 0.113 0.000 1.313 121 F CB -0.599 38.487 39.000 0.144 0.000 1.024 121 F HN 0.231 nan 8.300 nan 0.000 0.495 122 A N -0.861 121.929 122.820 -0.050 0.000 2.125 122 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 122 A C 1.888 179.391 177.584 -0.135 0.000 1.156 122 A CA 1.144 53.063 52.037 -0.198 0.000 0.671 122 A CB -1.374 17.520 19.000 -0.177 0.000 0.794 122 A HN 0.393 nan 8.150 nan 0.000 0.459 123 F N -0.415 119.412 119.950 -0.206 0.000 2.416 123 F HA 0.116 4.643 4.527 0.000 0.000 0.296 123 F C 2.575 178.333 175.800 -0.069 0.000 1.099 123 F CA 0.468 58.396 58.000 -0.121 0.000 1.427 123 F CB -0.352 38.593 39.000 -0.093 0.000 1.079 123 F HN 0.257 nan 8.300 nan 0.000 0.536 124 A N 0.310 123.170 122.820 0.067 0.000 1.872 124 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 124 A C 2.248 179.783 177.584 -0.081 0.000 1.187 124 A CA 1.283 53.328 52.037 0.014 0.000 0.614 124 A CB -0.973 18.044 19.000 0.029 0.000 0.826 124 A HN 0.311 nan 8.150 nan 0.000 0.442 125 I N -0.005 120.403 120.570 -0.270 0.000 2.208 125 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 125 I C 2.306 178.434 176.117 0.019 0.000 1.097 125 I CA 1.203 62.388 61.300 -0.192 0.000 1.363 125 I CB -0.336 37.451 38.000 -0.355 0.000 1.051 125 I HN 0.304 nan 8.210 nan 0.000 0.413 126 L N 0.280 121.499 121.223 -0.007 0.000 2.093 126 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 126 L C 2.861 179.802 176.870 0.118 0.000 1.085 126 L CA 1.130 56.016 54.840 0.076 0.000 0.755 126 L CB -0.762 41.275 42.059 -0.037 0.000 0.904 126 L HN 0.235 nan 8.230 nan 0.000 0.435 127 A N -0.315 122.566 122.820 0.101 0.000 1.873 127 A HA -0.284 4.036 4.320 -0.000 0.000 0.215 127 A C 2.207 179.891 177.584 0.166 0.000 1.186 127 A CA 1.508 53.625 52.037 0.134 0.000 0.616 127 A CB -0.883 18.205 19.000 0.146 0.000 0.823 127 A HN 0.456 nan 8.150 nan 0.000 0.442 128 Y N 0.664 120.995 120.300 0.050 0.000 2.097 128 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 128 Y C 1.925 177.869 175.900 0.073 0.000 1.152 128 Y CA 1.937 60.097 58.100 0.100 0.000 1.136 128 Y CB -0.443 38.068 38.460 0.084 0.000 0.975 128 Y HN 0.201 nan 8.280 nan 0.000 0.498 129 L N -0.735 120.415 121.223 -0.122 0.000 2.191 129 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 129 L C 2.234 178.762 176.870 -0.570 0.000 1.103 129 L CA 1.756 56.307 54.840 -0.481 0.000 0.769 129 L CB -0.806 40.957 42.059 -0.494 0.000 0.908 129 L HN 0.256 nan 8.230 nan 0.000 0.438 130 T N 0.039 114.511 114.554 -0.135 0.000 2.915 130 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 130 T C 1.916 176.677 174.700 0.101 0.000 1.071 130 T CA 0.975 63.136 62.100 0.102 0.000 1.132 130 T CB -0.015 68.991 68.868 0.230 0.000 0.878 130 T HN 0.229 nan 8.240 nan 0.000 0.479 131 L N 0.910 122.194 121.223 0.102 0.000 2.162 131 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 131 L C 2.570 179.547 176.870 0.178 0.000 1.086 131 L CA 0.687 55.677 54.840 0.250 0.000 0.778 131 L CB -0.399 41.900 42.059 0.400 0.000 0.928 131 L HN 0.221 nan 8.230 nan 0.000 0.446 132 V N -3.524 116.367 119.914 -0.040 0.000 3.590 132 V HA 0.075 4.195 4.120 -0.000 0.000 0.265 132 V C 1.372 177.531 176.094 0.109 0.000 1.239 132 V CA 0.573 62.866 62.300 -0.012 0.000 1.117 132 V CB 0.719 32.312 31.823 -0.383 0.000 0.818 132 V HN 0.351 nan 8.190 nan 0.000 0.451 133 L N -1.988 119.199 121.223 -0.060 0.000 2.437 133 L HA 0.509 4.849 4.340 -0.000 0.000 0.188 133 L C 1.770 178.637 176.870 -0.005 0.000 1.123 133 L CA 1.084 55.922 54.840 -0.004 0.000 0.981 133 L CB -0.627 41.241 42.059 -0.319 0.000 1.935 133 L HN 0.064 nan 8.230 nan 0.000 0.494 134 F N 1.131 121.147 119.950 0.110 0.000 2.113 134 F HA 0.057 4.584 4.527 -0.000 0.000 0.297 134 F C 2.736 178.590 175.800 0.090 0.000 1.103 134 F CA 1.426 59.473 58.000 0.078 0.000 1.248 134 F CB -1.076 37.950 39.000 0.042 0.000 0.999 134 F HN 0.025 nan 8.300 nan 0.000 0.475 135 R N 0.267 120.912 120.500 0.241 0.000 2.082 135 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 135 R C -0.089 176.316 176.300 0.174 0.000 1.136 135 R CA 1.909 58.135 56.100 0.209 0.000 0.935 135 R CB -2.004 28.440 30.300 0.239 0.000 0.842 135 R HN 0.213 nan 8.270 nan 0.000 0.430 136 P HA -0.126 nan 4.420 nan 0.000 0.216 136 P C 1.632 178.925 177.300 -0.012 0.000 1.153 136 P CA 1.093 64.293 63.100 0.166 0.000 0.858 136 P CB -0.057 31.778 31.700 0.225 0.000 0.789 137 V N -0.635 119.253 119.914 -0.043 0.000 2.237 137 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 137 V C 2.472 178.548 176.094 -0.030 0.000 1.046 137 V CA 2.008 64.243 62.300 -0.109 0.000 1.007 137 V CB -1.197 30.621 31.823 -0.009 0.000 0.638 137 V HN 0.091 nan 8.190 nan 0.000 0.445 138 M N -1.397 118.227 119.600 0.040 0.000 2.192 138 M HA -0.282 4.198 4.480 -0.000 0.000 0.259 138 M C 2.091 178.395 176.300 0.007 0.000 1.071 138 M CA 2.023 57.344 55.300 0.035 0.000 1.082 138 M CB -0.457 32.184 32.600 0.067 0.000 1.373 138 M HN 0.314 nan 8.290 nan 0.000 0.408 139 M N -1.040 118.567 119.600 0.012 0.000 2.561 139 M HA 0.097 4.577 4.480 -0.000 0.000 0.238 139 M C 1.170 177.495 176.300 0.040 0.000 1.131 139 M CA 0.529 55.817 55.300 -0.020 0.000 1.046 139 M CB 0.277 32.830 32.600 -0.079 0.000 1.532 139 M HN 0.580 nan 8.290 nan 0.000 0.497 140 G N 1.009 109.805 108.800 -0.006 0.000 2.179 140 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 140 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 140 G C 0.015 174.868 174.900 -0.079 0.000 0.977 140 G CA 0.166 45.241 45.100 -0.043 0.000 0.641 140 G HN 0.743 nan 8.290 nan 0.000 0.533 141 A N -1.895 120.888 122.820 -0.060 0.000 2.589 141 A HA 0.610 4.930 4.320 -0.000 0.000 0.296 141 A C 0.332 177.802 177.584 -0.190 0.000 1.062 141 A CA 0.212 52.128 52.037 -0.202 0.000 0.686 141 A CB 0.036 18.936 19.000 -0.165 0.000 1.282 141 A HN 0.567 nan 8.150 nan 0.000 0.404 142 W N 1.484 122.751 121.300 -0.055 0.000 2.342 142 W HA -0.035 4.625 4.660 -0.000 0.000 0.297 142 W C 2.174 178.488 176.519 -0.342 0.000 1.213 142 W CA 1.126 58.367 57.345 -0.172 0.000 1.251 142 W CB 0.103 29.435 29.460 -0.214 0.000 1.136 142 W HN 0.939 nan 8.180 nan 0.000 0.526 143 G N -0.164 108.544 108.800 -0.154 0.000 2.485 143 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.221 143 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.221 143 G C 0.731 175.450 174.900 -0.303 0.000 1.115 143 G CA 0.770 45.685 45.100 -0.309 0.000 0.751 143 G HN 0.330 nan 8.290 nan 0.000 0.567 144 Y N 1.177 121.532 120.300 0.092 0.000 2.519 144 Y HA 0.506 5.056 4.550 0.000 0.000 0.311 144 Y C 1.660 177.780 175.900 0.366 0.000 1.207 144 Y CA -0.702 57.537 58.100 0.230 0.000 1.289 144 Y CB -0.554 38.024 38.460 0.197 0.000 1.059 144 Y HN 0.263 nan 8.280 nan 0.000 0.507 145 A N 0.558 123.497 122.820 0.198 0.000 2.293 145 A HA 0.539 4.859 4.320 -0.000 0.000 0.302 145 A C -0.207 177.160 177.584 -0.362 0.000 1.119 145 A CA -0.683 51.348 52.037 -0.010 0.000 0.823 145 A CB -0.069 18.795 19.000 -0.227 0.000 1.097 145 A HN 0.292 nan 8.150 nan 0.000 0.491 146 F N 1.025 120.457 119.950 -0.864 0.000 2.380 146 F HA 0.689 5.216 4.527 0.000 0.000 0.325 146 F C -2.400 173.035 175.800 -0.607 0.000 1.136 146 F CA -2.997 54.131 58.000 -1.453 0.000 1.171 146 F CB -0.101 37.816 39.000 -1.804 0.000 1.230 146 F HN 0.283 nan 8.300 nan 0.000 0.554 147 P HA 0.191 nan 4.420 nan 0.000 0.280 147 P C -1.725 175.488 177.300 -0.145 0.000 1.272 147 P CA -0.299 62.512 63.100 -0.482 0.000 0.819 147 P CB 0.696 32.030 31.700 -0.609 0.000 1.122 148 Y N -0.291 119.941 120.300 -0.113 0.000 2.587 148 Y HA 0.663 5.213 4.550 0.000 0.000 0.328 148 Y C 0.956 176.810 175.900 -0.078 0.000 0.980 148 Y CA -0.814 57.252 58.100 -0.058 0.000 1.272 148 Y CB 0.888 39.300 38.460 -0.081 0.000 1.094 148 Y HN 0.537 nan 8.280 nan 0.000 0.503 149 G N 1.769 110.646 108.800 0.129 0.000 2.732 149 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 149 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 149 G C 0.046 175.051 174.900 0.175 0.000 1.448 149 G CA -0.782 44.382 45.100 0.107 0.000 0.911 149 G HN 0.196 nan 8.290 nan 0.000 0.528 150 I N -0.448 120.149 120.570 0.044 0.000 2.118 150 I HA -0.112 4.058 4.170 -0.000 0.000 0.241 150 I C 1.933 177.979 176.117 -0.119 0.000 1.070 150 I CA 1.513 62.723 61.300 -0.151 0.000 1.327 150 I CB -0.865 36.854 38.000 -0.468 0.000 1.034 150 I HN 0.747 nan 8.210 nan 0.000 0.405 151 W N 0.191 121.613 121.300 0.203 0.000 3.107 151 W HA 0.046 4.706 4.660 -0.000 0.000 0.293 151 W C 2.392 178.991 176.519 0.133 0.000 1.239 151 W CA 0.743 58.168 57.345 0.134 0.000 1.653 151 W CB -0.766 28.753 29.460 0.100 0.000 1.068 151 W HN 0.118 nan 8.180 nan 0.000 0.615 152 T N -2.675 112.094 114.554 0.359 0.000 3.067 152 T HA -0.174 4.176 4.350 -0.000 0.000 0.261 152 T C 1.624 176.511 174.700 0.312 0.000 1.110 152 T CA 1.380 63.658 62.100 0.297 0.000 1.113 152 T CB -0.618 68.373 68.868 0.205 0.000 0.917 152 T HN 0.358 nan 8.240 nan 0.000 0.499 153 H N 1.311 120.506 119.070 0.208 0.000 2.470 153 H HA 0.208 4.764 4.556 -0.000 0.000 0.289 153 H C 1.926 177.427 175.328 0.288 0.000 1.033 153 H CA 0.371 56.565 56.048 0.243 0.000 1.331 153 H CB -0.554 29.338 29.762 0.216 0.000 1.414 153 H HN 0.333 nan 8.280 nan 0.000 0.545 154 L N 0.776 121.850 121.223 -0.248 0.000 2.056 154 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 154 L C 2.191 179.129 176.870 0.114 0.000 1.078 154 L CA 1.349 56.119 54.840 -0.117 0.000 0.749 154 L CB -0.402 41.626 42.059 -0.052 0.000 0.901 154 L HN 0.159 nan 8.230 nan 0.000 0.433 155 D N -0.423 120.094 120.400 0.195 0.000 2.104 155 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 155 D C 1.744 178.187 176.300 0.238 0.000 0.994 155 D CA 1.360 55.484 54.000 0.207 0.000 0.830 155 D CB -0.331 40.607 40.800 0.230 0.000 0.959 155 D HN 0.429 nan 8.370 nan 0.000 0.452 156 W N 1.579 122.950 121.300 0.119 0.000 2.338 156 W HA -0.239 4.421 4.660 -0.000 0.000 0.304 156 W C 2.112 178.676 176.519 0.074 0.000 1.212 156 W CA 1.273 58.697 57.345 0.131 0.000 1.264 156 W CB -0.260 29.322 29.460 0.203 0.000 1.142 156 W HN -0.237 nan 8.180 nan 0.000 0.512 157 V N 0.836 120.970 119.914 0.366 0.000 2.252 157 V HA -0.422 3.698 4.120 -0.000 0.000 0.249 157 V C 2.394 178.370 176.094 -0.197 0.000 1.056 157 V CA 2.501 64.811 62.300 0.017 0.000 1.022 157 V CB -1.414 30.465 31.823 0.094 0.000 0.641 157 V HN 0.256 nan 8.190 nan 0.000 0.445 158 S N 0.310 115.974 115.700 -0.060 0.000 2.348 158 S HA -0.209 4.261 4.470 -0.000 0.000 0.221 158 S C 1.846 176.424 174.600 -0.036 0.000 1.033 158 S CA 1.598 59.774 58.200 -0.040 0.000 1.010 158 S CB -0.590 62.685 63.200 0.125 0.000 0.891 158 S HN 0.614 nan 8.310 nan 0.000 0.442 159 N N 1.116 119.794 118.700 -0.037 0.000 2.061 159 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 159 N C 2.028 177.431 175.510 -0.179 0.000 1.030 159 N CA 1.875 54.896 53.050 -0.049 0.000 0.856 159 N CB -1.060 37.407 38.487 -0.034 0.000 1.023 159 N HN 0.577 nan 8.380 nan 0.000 0.424 160 T N -0.934 113.353 114.554 -0.446 0.000 2.951 160 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 160 T C 1.888 176.417 174.700 -0.284 0.000 1.073 160 T CA 1.469 63.298 62.100 -0.453 0.000 1.134 160 T CB -0.451 67.947 68.868 -0.784 0.000 0.884 160 T HN 0.257 nan 8.240 nan 0.000 0.479 161 G N -0.742 107.803 108.800 -0.424 0.000 2.403 161 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 161 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 161 G C 1.132 176.002 174.900 -0.050 0.000 1.154 161 G CA 0.317 45.166 45.100 -0.419 0.000 0.784 161 G HN 0.558 nan 8.290 nan 0.000 0.538 162 Y N 1.623 121.916 120.300 -0.012 0.000 2.616 162 Y HA 0.039 4.589 4.550 -0.000 0.000 0.296 162 Y C 2.933 178.806 175.900 -0.045 0.000 1.154 162 Y CA 0.945 59.053 58.100 0.015 0.000 1.325 162 Y CB -0.359 38.094 38.460 -0.012 0.000 1.007 162 Y HN 0.096 nan 8.280 nan 0.000 0.542 163 T N -1.113 113.409 114.554 -0.055 0.000 2.977 163 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 163 T C 0.395 174.701 174.700 -0.656 0.000 1.105 163 T CA 1.374 63.246 62.100 -0.380 0.000 1.116 163 T CB -0.346 68.142 68.868 -0.632 0.000 0.878 163 T HN 0.379 nan 8.240 nan 0.000 0.509 164 Y N 0.144 120.599 120.300 0.258 0.000 2.641 164 Y HA 0.490 5.040 4.550 -0.000 0.000 0.248 164 Y C 1.431 177.550 175.900 0.366 0.000 1.170 164 Y CA -0.401 57.903 58.100 0.340 0.000 1.201 164 Y CB 0.330 39.142 38.460 0.587 0.000 1.232 164 Y HN 0.286 nan 8.280 nan 0.000 0.537 165 G N 1.040 110.056 108.800 0.360 0.000 2.545 165 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 165 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 165 G C -0.732 174.395 174.900 0.378 0.000 1.314 165 G CA -0.696 44.623 45.100 0.365 0.000 0.906 165 G HN 0.243 nan 8.290 nan 0.000 0.563 166 N N 0.615 119.527 118.700 0.353 0.000 2.434 166 N HA 0.214 4.954 4.740 -0.000 0.000 0.268 166 N C 0.919 176.583 175.510 0.256 0.000 1.256 166 N CA -0.003 53.178 53.050 0.218 0.000 0.914 166 N CB 0.136 38.793 38.487 0.284 0.000 1.088 166 N HN 0.535 nan 8.380 nan 0.000 0.478 167 F N 3.752 123.617 119.950 -0.143 0.000 2.604 167 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 167 F C 1.685 177.322 175.800 -0.271 0.000 1.131 167 F CA 0.733 58.639 58.000 -0.157 0.000 1.457 167 F CB -0.081 38.735 39.000 -0.306 0.000 1.095 167 F HN 0.746 nan 8.300 nan 0.000 0.574 168 H N -2.174 116.827 119.070 -0.115 0.000 2.426 168 H HA -0.258 4.298 4.556 0.000 0.000 0.298 168 H C 1.423 176.557 175.328 -0.322 0.000 1.107 168 H CA 1.701 57.630 56.048 -0.198 0.000 1.298 168 H CB -0.243 29.348 29.762 -0.287 0.000 1.377 168 H HN 0.312 nan 8.280 nan 0.000 0.519 169 Y N 0.515 120.833 120.300 0.029 0.000 2.616 169 Y HA -0.088 4.462 4.550 -0.000 0.000 0.296 169 Y C 1.214 177.075 175.900 -0.065 0.000 1.154 169 Y CA -0.075 58.087 58.100 0.104 0.000 1.325 169 Y CB -0.158 38.465 38.460 0.273 0.000 1.007 169 Y HN 0.171 nan 8.280 nan 0.000 0.542 170 N N 2.646 120.945 118.700 -0.668 0.000 2.440 170 N HA -0.043 4.697 4.740 -0.000 0.000 0.265 170 N C -1.693 173.329 175.510 -0.813 0.000 1.239 170 N CA -1.429 50.638 53.050 -1.638 0.000 0.909 170 N CB 1.012 38.097 38.487 -2.336 0.000 1.066 170 N HN 0.060 nan 8.380 nan 0.000 0.474 171 P HA -0.008 nan 4.420 nan 0.000 0.231 171 P C 0.539 177.634 177.300 -0.342 0.000 1.168 171 P CA 0.614 63.482 63.100 -0.388 0.000 0.779 171 P CB 0.284 31.565 31.700 -0.699 0.000 0.844 172 A N -0.591 121.972 122.820 -0.429 0.000 1.975 172 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 172 A C 2.364 179.900 177.584 -0.081 0.000 1.170 172 A CA 0.779 52.715 52.037 -0.168 0.000 0.656 172 A CB -1.714 17.204 19.000 -0.137 0.000 0.821 172 A HN 0.188 nan 8.150 nan 0.000 0.449 173 H N -0.367 118.522 119.070 -0.302 0.000 2.357 173 H HA -0.006 4.550 4.556 0.000 0.000 0.301 173 H C 1.941 177.170 175.328 -0.165 0.000 1.082 173 H CA 1.777 57.711 56.048 -0.191 0.000 1.342 173 H CB -0.091 29.486 29.762 -0.309 0.000 1.389 173 H HN 0.438 nan 8.280 nan 0.000 0.511 174 M N 0.051 119.571 119.600 -0.133 0.000 2.086 174 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 174 M C 2.555 178.702 176.300 -0.254 0.000 1.067 174 M CA 1.489 56.673 55.300 -0.193 0.000 1.116 174 M CB -0.187 32.332 32.600 -0.134 0.000 1.348 174 M HN 0.214 nan 8.290 nan 0.000 0.407 175 I N 0.068 120.476 120.570 -0.270 0.000 2.179 175 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 175 I C 2.722 178.688 176.117 -0.253 0.000 1.088 175 I CA 1.245 62.296 61.300 -0.416 0.000 1.357 175 I CB -0.581 36.992 38.000 -0.713 0.000 1.051 175 I HN 0.257 nan 8.210 nan 0.000 0.409 176 A N 0.976 123.763 122.820 -0.056 0.000 1.908 176 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 176 A C 2.312 179.956 177.584 0.101 0.000 1.181 176 A CA 1.713 53.851 52.037 0.168 0.000 0.627 176 A CB -0.899 18.225 19.000 0.207 0.000 0.818 176 A HN 0.418 nan 8.150 nan 0.000 0.445 177 I N -0.534 119.941 120.570 -0.158 0.000 2.394 177 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 177 I C 2.641 178.494 176.117 -0.440 0.000 1.136 177 I CA 1.147 62.226 61.300 -0.368 0.000 1.425 177 I CB -0.288 37.328 38.000 -0.641 0.000 1.079 177 I HN 0.242 nan 8.210 nan 0.000 0.425 178 S N 0.839 116.336 115.700 -0.337 0.000 2.353 178 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 178 S C 1.825 176.303 174.600 -0.203 0.000 1.035 178 S CA 1.659 59.679 58.200 -0.300 0.000 1.025 178 S CB -0.353 62.589 63.200 -0.429 0.000 0.902 178 S HN 0.268 nan 8.310 nan 0.000 0.440 179 F N 0.600 120.472 119.950 -0.130 0.000 2.146 179 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 179 F C 1.938 177.639 175.800 -0.164 0.000 1.096 179 F CA 0.590 58.507 58.000 -0.138 0.000 1.275 179 F CB -0.903 38.005 39.000 -0.153 0.000 1.008 179 F HN 0.123 nan 8.300 nan 0.000 0.480 180 F N -0.613 119.413 119.950 0.127 0.000 2.069 180 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 180 F C 2.363 178.296 175.800 0.222 0.000 1.113 180 F CA 1.435 59.505 58.000 0.116 0.000 1.214 180 F CB -1.090 37.923 39.000 0.020 0.000 0.978 180 F HN -0.130 nan 8.300 nan 0.000 0.474 181 F N 0.208 120.275 119.950 0.195 0.000 2.134 181 F HA -0.172 4.355 4.527 0.000 0.000 0.299 181 F C 2.637 178.477 175.800 0.067 0.000 1.097 181 F CA 1.580 59.641 58.000 0.101 0.000 1.264 181 F CB -1.950 37.073 39.000 0.038 0.000 1.001 181 F HN -0.081 nan 8.300 nan 0.000 0.479 182 T N -0.568 114.129 114.554 0.239 0.000 2.867 182 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 182 T C 1.766 176.548 174.700 0.135 0.000 1.057 182 T CA 1.397 63.581 62.100 0.140 0.000 1.136 182 T CB -0.449 68.462 68.868 0.072 0.000 0.874 182 T HN 0.197 nan 8.240 nan 0.000 0.466 183 N N 1.356 120.144 118.700 0.147 0.000 2.084 183 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 183 N C 1.985 177.566 175.510 0.118 0.000 1.030 183 N CA 1.385 54.499 53.050 0.107 0.000 0.849 183 N CB -0.375 38.157 38.487 0.075 0.000 1.012 183 N HN 0.324 nan 8.380 nan 0.000 0.423 184 A N 0.942 123.858 122.820 0.160 0.000 1.908 184 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 184 A C 2.295 179.938 177.584 0.099 0.000 1.181 184 A CA 1.150 53.268 52.037 0.135 0.000 0.627 184 A CB -1.044 18.051 19.000 0.158 0.000 0.818 184 A HN 0.461 nan 8.150 nan 0.000 0.445 185 L N -0.703 120.579 121.223 0.098 0.000 1.990 185 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 185 L C 2.936 179.862 176.870 0.093 0.000 1.072 185 L CA 1.861 56.752 54.840 0.086 0.000 0.755 185 L CB -0.483 41.630 42.059 0.089 0.000 0.889 185 L HN 0.449 nan 8.230 nan 0.000 0.432 186 A N -0.669 122.201 122.820 0.083 0.000 1.930 186 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 186 A C 2.084 179.706 177.584 0.063 0.000 1.175 186 A CA 1.723 53.795 52.037 0.059 0.000 0.627 186 A CB -0.662 18.356 19.000 0.031 0.000 0.815 186 A HN 0.482 nan 8.150 nan 0.000 0.443 187 L N -0.602 120.664 121.223 0.072 0.000 2.109 187 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 187 L C 2.585 179.508 176.870 0.088 0.000 1.086 187 L CA 1.897 56.788 54.840 0.085 0.000 0.760 187 L CB -0.486 41.622 42.059 0.081 0.000 0.910 187 L HN 0.305 nan 8.230 nan 0.000 0.437 188 A N -0.435 122.432 122.820 0.079 0.000 1.898 188 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 188 A C 2.213 179.844 177.584 0.079 0.000 1.181 188 A CA 1.756 53.834 52.037 0.068 0.000 0.620 188 A CB -0.806 18.232 19.000 0.064 0.000 0.819 188 A HN 0.477 nan 8.150 nan 0.000 0.442 189 L N -1.534 119.756 121.223 0.111 0.000 2.046 189 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 189 L C 2.682 179.603 176.870 0.085 0.000 1.077 189 L CA 1.819 56.751 54.840 0.152 0.000 0.747 189 L CB -0.682 41.503 42.059 0.210 0.000 0.896 189 L HN 0.619 nan 8.230 nan 0.000 0.432 190 H N 0.102 119.143 119.070 -0.049 0.000 2.326 190 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 190 H C 2.092 177.389 175.328 -0.053 0.000 1.081 190 H CA 1.610 57.599 56.048 -0.099 0.000 1.334 190 H CB -0.439 29.233 29.762 -0.151 0.000 1.385 190 H HN 0.189 nan 8.280 nan 0.000 0.504 191 G N -0.020 108.711 108.800 -0.115 0.000 2.476 191 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 191 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 191 G C 1.890 176.704 174.900 -0.143 0.000 1.164 191 G CA 1.284 46.297 45.100 -0.145 0.000 0.768 191 G HN 0.629 nan 8.290 nan 0.000 0.560 192 A N -0.196 122.577 122.820 -0.078 0.000 1.968 192 A HA 0.215 4.535 4.320 -0.000 0.000 0.217 192 A C 2.313 179.828 177.584 -0.115 0.000 1.169 192 A CA 1.483 53.478 52.037 -0.069 0.000 0.638 192 A CB -0.287 18.707 19.000 -0.011 0.000 0.812 192 A HN 0.382 nan 8.150 nan 0.000 0.446 193 L N -0.268 120.890 121.223 -0.109 0.000 2.044 193 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 193 L C 2.401 179.181 176.870 -0.150 0.000 1.075 193 L CA 1.680 56.450 54.840 -0.117 0.000 0.747 193 L CB -0.500 41.541 42.059 -0.030 0.000 0.903 193 L HN 0.150 nan 8.230 nan 0.000 0.435 194 V N -0.449 119.342 119.914 -0.206 0.000 2.358 194 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 194 V C 2.552 178.565 176.094 -0.134 0.000 1.047 194 V CA 1.770 63.965 62.300 -0.175 0.000 1.035 194 V CB -0.518 31.146 31.823 -0.264 0.000 0.658 194 V HN 0.383 nan 8.190 nan 0.000 0.452 195 L N 0.850 121.990 121.223 -0.139 0.000 2.046 195 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 195 L C 2.713 179.521 176.870 -0.104 0.000 1.077 195 L CA 2.016 56.794 54.840 -0.104 0.000 0.747 195 L CB -0.743 41.263 42.059 -0.089 0.000 0.896 195 L HN 0.574 nan 8.230 nan 0.000 0.432 196 S N -0.375 115.247 115.700 -0.131 0.000 2.453 196 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 196 S C 1.942 176.457 174.600 -0.143 0.000 1.005 196 S CA 0.683 58.794 58.200 -0.148 0.000 0.949 196 S CB -0.112 62.951 63.200 -0.229 0.000 0.774 196 S HN 0.342 nan 8.310 nan 0.000 0.510 197 A N 0.969 123.712 122.820 -0.128 0.000 2.030 197 A HA 0.699 5.019 4.320 -0.000 0.000 0.215 197 A C 2.256 179.782 177.584 -0.096 0.000 1.164 197 A CA 0.803 52.773 52.037 -0.111 0.000 0.697 197 A CB -0.763 18.193 19.000 -0.073 0.000 0.827 197 A HN 0.771 nan 8.150 nan 0.000 0.457 198 A N -0.492 122.278 122.820 -0.082 0.000 2.095 198 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 198 A C 0.594 178.141 177.584 -0.063 0.000 1.162 198 A CA 0.174 52.172 52.037 -0.065 0.000 0.753 198 A CB 0.039 19.005 19.000 -0.056 0.000 0.840 198 A HN 0.416 nan 8.150 nan 0.000 0.468 199 N N 1.274 119.932 118.700 -0.070 0.000 2.762 199 N HA 0.288 5.028 4.740 -0.000 0.000 0.252 199 N C -3.090 172.378 175.510 -0.071 0.000 1.269 199 N CA -0.821 52.193 53.050 -0.061 0.000 0.799 199 N CB 1.634 40.089 38.487 -0.053 0.000 1.173 199 N HN 0.217 nan 8.380 nan 0.000 0.516 200 P HA 0.188 nan 4.420 nan 0.000 0.297 200 P C 0.014 177.279 177.300 -0.059 0.000 1.303 200 P CA -0.312 62.739 63.100 -0.081 0.000 0.753 200 P CB 1.070 32.711 31.700 -0.097 0.000 1.281 201 E N -0.424 119.745 120.200 -0.051 0.000 2.418 201 E HA -0.001 4.349 4.350 -0.000 0.000 0.261 201 E C 0.323 176.904 176.600 -0.032 0.000 1.070 201 E CA -0.102 56.277 56.400 -0.035 0.000 0.931 201 E CB 0.167 29.852 29.700 -0.025 0.000 0.954 201 E HN 0.234 nan 8.360 nan 0.000 0.439 202 K N 0.991 121.376 120.400 -0.025 0.000 2.511 202 K HA -0.160 4.160 4.320 -0.000 0.000 0.277 202 K C 0.871 177.460 176.600 -0.019 0.000 1.025 202 K CA 1.174 57.449 56.287 -0.021 0.000 1.112 202 K CB -0.183 32.307 32.500 -0.016 0.000 0.859 202 K HN 0.760 nan 8.250 nan 0.000 0.485 203 G N 3.262 112.050 108.800 -0.020 0.000 2.284 203 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.247 203 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.247 203 G C 0.026 174.913 174.900 -0.020 0.000 1.012 203 G CA 0.169 45.258 45.100 -0.017 0.000 0.618 203 G HN 0.590 nan 8.290 nan 0.000 0.521 204 K N 1.633 122.017 120.400 -0.027 0.000 2.149 204 K HA 0.375 4.695 4.320 -0.000 0.000 0.245 204 K C 0.690 177.265 176.600 -0.041 0.000 1.024 204 K CA 0.092 56.358 56.287 -0.034 0.000 0.899 204 K CB 0.457 32.930 32.500 -0.044 0.000 1.038 204 K HN 0.687 nan 8.250 nan 0.000 0.496 205 E N 1.323 121.495 120.200 -0.046 0.000 2.319 205 E HA 0.187 4.537 4.350 -0.000 0.000 0.268 205 E C -0.167 176.386 176.600 -0.077 0.000 1.050 205 E CA -0.547 55.825 56.400 -0.048 0.000 0.878 205 E CB 0.607 30.289 29.700 -0.030 0.000 1.066 205 E HN 0.302 nan 8.360 nan 0.000 0.406 206 M N 2.070 121.632 119.600 -0.063 0.000 2.261 206 M HA 0.005 4.485 4.480 -0.000 0.000 0.350 206 M C 0.390 176.621 176.300 -0.115 0.000 1.343 206 M CA 0.557 55.811 55.300 -0.077 0.000 1.003 206 M CB 0.008 32.578 32.600 -0.050 0.000 1.848 206 M HN 0.375 nan 8.290 nan 0.000 0.456 207 R N 1.003 121.399 120.500 -0.174 0.000 2.652 207 R HA 0.421 4.761 4.340 -0.000 0.000 0.271 207 R C 0.313 176.580 176.300 -0.057 0.000 1.129 207 R CA -0.036 55.881 56.100 -0.304 0.000 1.200 207 R CB 0.684 30.746 30.300 -0.397 0.000 1.146 207 R HN 0.796 nan 8.270 nan 0.000 0.581 208 T N -2.931 111.716 114.554 0.155 0.000 2.910 208 T HA 0.429 4.779 4.350 -0.000 0.000 0.287 208 T C -2.018 172.780 174.700 0.162 0.000 1.050 208 T CA -2.000 60.208 62.100 0.180 0.000 1.011 208 T CB 1.738 70.750 68.868 0.240 0.000 1.195 208 T HN 0.248 nan 8.240 nan 0.000 0.540 209 P HA -0.087 nan 4.420 nan 0.000 0.216 209 P C 0.731 178.076 177.300 0.074 0.000 1.150 209 P CA 1.312 64.454 63.100 0.070 0.000 0.843 209 P CB -0.151 31.575 31.700 0.043 0.000 0.787 210 D N -1.246 119.186 120.400 0.052 0.000 2.104 210 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 210 D C 1.864 178.170 176.300 0.010 0.000 0.994 210 D CA 1.370 55.365 54.000 -0.007 0.000 0.830 210 D CB -1.428 39.324 40.800 -0.081 0.000 0.959 210 D HN 0.364 nan 8.370 nan 0.000 0.452 211 H N 0.494 119.590 119.070 0.043 0.000 2.422 211 H HA -0.027 4.529 4.556 -0.000 0.000 0.298 211 H C 1.921 177.313 175.328 0.106 0.000 1.098 211 H CA 1.355 57.442 56.048 0.064 0.000 1.315 211 H CB 0.104 29.890 29.762 0.040 0.000 1.382 211 H HN 0.286 nan 8.280 nan 0.000 0.523 212 E N -0.022 120.299 120.200 0.201 0.000 2.072 212 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 212 E C 1.449 178.172 176.600 0.205 0.000 0.982 212 E CA 0.942 57.449 56.400 0.178 0.000 0.803 212 E CB 0.149 29.906 29.700 0.096 0.000 0.755 212 E HN 0.472 nan 8.360 nan 0.000 0.453 213 D N -0.042 120.431 120.400 0.122 0.000 2.117 213 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 213 D C 1.933 178.296 176.300 0.106 0.000 0.982 213 D CA 1.134 55.178 54.000 0.073 0.000 0.828 213 D CB -0.197 40.610 40.800 0.012 0.000 0.967 213 D HN 0.046 nan 8.370 nan 0.000 0.464 214 T N 0.397 115.017 114.554 0.110 0.000 2.737 214 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 214 T C 1.736 176.516 174.700 0.134 0.000 1.038 214 T CA 0.626 62.780 62.100 0.091 0.000 1.144 214 T CB -0.489 68.415 68.868 0.059 0.000 0.866 214 T HN 0.122 nan 8.240 nan 0.000 0.434 215 F N 1.036 121.038 119.950 0.086 0.000 2.065 215 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 215 F C 1.841 177.674 175.800 0.055 0.000 1.112 215 F CA 1.318 59.362 58.000 0.072 0.000 1.212 215 F CB -0.470 38.596 39.000 0.109 0.000 0.975 215 F HN 0.073 nan 8.300 nan 0.000 0.476 216 F N 0.970 120.979 119.950 0.097 0.000 2.146 216 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 216 F C 2.554 178.286 175.800 -0.114 0.000 1.096 216 F CA 1.587 59.563 58.000 -0.041 0.000 1.275 216 F CB -0.605 38.421 39.000 0.043 0.000 1.008 216 F HN -0.166 nan 8.300 nan 0.000 0.480 217 R N 0.066 120.602 120.500 0.061 0.000 2.091 217 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 217 R C 1.769 178.028 176.300 -0.069 0.000 1.136 217 R CA 1.732 57.836 56.100 0.006 0.000 0.959 217 R CB -0.887 29.422 30.300 0.014 0.000 0.856 217 R HN 0.262 nan 8.270 nan 0.000 0.437 218 D N 0.895 121.221 120.400 -0.123 0.000 2.104 218 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 218 D C 1.902 178.052 176.300 -0.250 0.000 0.994 218 D CA 0.959 54.859 54.000 -0.165 0.000 0.830 218 D CB -0.201 40.499 40.800 -0.167 0.000 0.959 218 D HN 0.048 nan 8.370 nan 0.000 0.452 219 L N -0.010 120.949 121.223 -0.440 0.000 2.072 219 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 219 L C 1.858 178.549 176.870 -0.299 0.000 1.079 219 L CA 1.196 55.752 54.840 -0.474 0.000 0.752 219 L CB 0.197 41.760 42.059 -0.827 0.000 0.906 219 L HN 0.092 nan 8.230 nan 0.000 0.436 220 V N -4.790 114.998 119.914 -0.210 0.000 3.382 220 V HA 0.580 4.700 4.120 -0.000 0.000 0.296 220 V C 0.978 177.086 176.094 0.024 0.000 1.529 220 V CA 0.210 62.465 62.300 -0.075 0.000 1.048 220 V CB -0.082 31.732 31.823 -0.015 0.000 0.878 220 V HN 0.439 nan 8.190 nan 0.000 0.442 221 G N 0.063 108.878 108.800 0.025 0.000 2.137 221 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.237 221 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.237 221 G C -0.407 174.610 174.900 0.195 0.000 1.002 221 G CA 0.703 45.848 45.100 0.074 0.000 0.702 221 G HN 1.778 nan 8.290 nan 0.000 0.515 222 Y N -0.652 119.688 120.300 0.068 0.000 2.522 222 Y HA 0.517 5.067 4.550 -0.000 0.000 0.326 222 Y C -0.863 175.136 175.900 0.165 0.000 1.198 222 Y CA -0.467 57.689 58.100 0.092 0.000 1.112 222 Y CB 1.113 39.616 38.460 0.073 0.000 1.342 222 Y HN 0.890 nan 8.280 nan 0.000 0.460 223 S N 6.358 121.540 115.700 -0.862 0.000 2.557 223 S HA 0.431 4.901 4.470 -0.000 0.000 0.291 223 S C 0.079 174.120 174.600 -0.932 0.000 1.116 223 S CA -0.578 57.291 58.200 -0.551 0.000 0.992 223 S CB 1.342 64.418 63.200 -0.206 0.000 1.028 223 S HN 0.915 nan 8.310 nan 0.000 0.484 224 I N 4.006 124.277 120.570 -0.499 0.000 2.546 224 I HA 0.259 4.429 4.170 -0.000 0.000 0.255 224 I C 1.009 177.022 176.117 -0.173 0.000 1.163 224 I CA 1.572 62.734 61.300 -0.230 0.000 1.457 224 I CB -0.313 37.678 38.000 -0.015 0.000 1.092 224 I HN 1.135 nan 8.210 nan 0.000 0.434 225 G N -0.188 108.505 108.800 -0.179 0.000 2.719 225 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 225 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 225 G C 0.504 175.372 174.900 -0.053 0.000 1.201 225 G CA -0.073 44.969 45.100 -0.095 0.000 0.768 225 G HN 0.352 nan 8.290 nan 0.000 0.629 226 T N -0.329 114.224 114.554 -0.002 0.000 2.699 226 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 226 T C 2.454 177.227 174.700 0.121 0.000 1.036 226 T CA 2.316 64.460 62.100 0.074 0.000 1.147 226 T CB -0.147 68.787 68.868 0.108 0.000 0.862 226 T HN 1.399 nan 8.240 nan 0.000 0.446 227 L N 2.346 123.603 121.223 0.056 0.000 2.027 227 L HA 0.284 4.624 4.340 -0.000 0.000 0.206 227 L C 2.797 179.685 176.870 0.030 0.000 1.074 227 L CA 2.123 56.991 54.840 0.046 0.000 0.745 227 L CB -1.428 40.636 42.059 0.008 0.000 0.898 227 L HN 0.389 nan 8.230 nan 0.000 0.433 228 G N -0.403 108.396 108.800 -0.003 0.000 2.442 228 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 228 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 228 G C 1.588 176.443 174.900 -0.075 0.000 1.141 228 G CA 1.087 46.174 45.100 -0.021 0.000 0.763 228 G HN 0.454 nan 8.290 nan 0.000 0.554 229 I N -0.341 120.132 120.570 -0.162 0.000 2.928 229 I HA 0.123 4.293 4.170 -0.000 0.000 0.266 229 I C 2.147 177.996 176.117 -0.446 0.000 1.234 229 I CA 0.685 61.795 61.300 -0.318 0.000 1.483 229 I CB -0.084 37.636 38.000 -0.467 0.000 1.097 229 I HN 0.224 nan 8.210 nan 0.000 0.455 230 H N -0.681 118.256 119.070 -0.221 0.000 2.465 230 H HA 0.169 4.725 4.556 -0.000 0.000 0.289 230 H C 2.260 177.508 175.328 -0.133 0.000 1.022 230 H CA 0.789 56.712 56.048 -0.208 0.000 1.340 230 H CB 0.028 29.682 29.762 -0.181 0.000 1.437 230 H HN 0.143 nan 8.280 nan 0.000 0.539 231 R N 0.017 120.510 120.500 -0.011 0.000 2.073 231 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 231 R C 1.939 178.215 176.300 -0.040 0.000 1.134 231 R CA 1.268 57.355 56.100 -0.021 0.000 0.952 231 R CB -0.339 29.953 30.300 -0.012 0.000 0.850 231 R HN 0.175 nan 8.270 nan 0.000 0.433 232 L N 0.196 121.384 121.223 -0.057 0.000 2.017 232 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 232 L C 2.168 179.002 176.870 -0.059 0.000 1.073 232 L CA 2.218 57.030 54.840 -0.047 0.000 0.745 232 L CB -1.026 41.003 42.059 -0.050 0.000 0.894 232 L HN 0.220 nan 8.230 nan 0.000 0.432 233 G N -0.612 108.128 108.800 -0.101 0.000 2.422 233 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 233 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 233 G C 1.580 176.445 174.900 -0.058 0.000 1.146 233 G CA 0.975 46.028 45.100 -0.078 0.000 0.769 233 G HN 0.397 nan 8.290 nan 0.000 0.547 234 L N 0.108 121.299 121.223 -0.055 0.000 1.994 234 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 234 L C 2.637 179.440 176.870 -0.112 0.000 1.071 234 L CA 1.588 56.394 54.840 -0.057 0.000 0.745 234 L CB -0.709 41.336 42.059 -0.022 0.000 0.892 234 L HN 0.202 nan 8.230 nan 0.000 0.431 235 L N -1.130 120.030 121.223 -0.105 0.000 2.012 235 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 235 L C 2.414 179.159 176.870 -0.208 0.000 1.073 235 L CA 1.750 56.501 54.840 -0.147 0.000 0.748 235 L CB -0.390 41.620 42.059 -0.082 0.000 0.891 235 L HN 0.288 nan 8.230 nan 0.000 0.431 236 L N -1.762 119.395 121.223 -0.109 0.000 2.012 236 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 236 L C 2.621 179.385 176.870 -0.178 0.000 1.073 236 L CA 1.523 56.331 54.840 -0.054 0.000 0.748 236 L CB -0.751 41.351 42.059 0.071 0.000 0.891 236 L HN 0.221 nan 8.230 nan 0.000 0.431 237 S N -0.103 115.503 115.700 -0.158 0.000 2.353 237 S HA -0.136 4.334 4.470 -0.000 0.000 0.222 237 S C 1.950 176.408 174.600 -0.236 0.000 1.035 237 S CA 1.263 59.353 58.200 -0.183 0.000 1.025 237 S CB -0.231 62.916 63.200 -0.087 0.000 0.902 237 S HN 0.261 nan 8.310 nan 0.000 0.440 238 L N 0.706 121.763 121.223 -0.276 0.000 2.093 238 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 238 L C 2.504 179.227 176.870 -0.244 0.000 1.085 238 L CA 0.963 55.573 54.840 -0.383 0.000 0.755 238 L CB -0.621 40.980 42.059 -0.762 0.000 0.904 238 L HN 0.277 nan 8.230 nan 0.000 0.435 239 S N -0.030 115.454 115.700 -0.360 0.000 2.399 239 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 239 S C 2.163 176.652 174.600 -0.184 0.000 1.022 239 S CA 1.091 59.044 58.200 -0.411 0.000 0.983 239 S CB -0.141 62.365 63.200 -1.156 0.000 0.803 239 S HN 0.489 nan 8.310 nan 0.000 0.480 240 A N 1.019 123.659 122.820 -0.300 0.000 1.877 240 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 240 A C 2.308 179.867 177.584 -0.042 0.000 1.186 240 A CA 1.489 53.320 52.037 -0.342 0.000 0.620 240 A CB -0.847 17.361 19.000 -1.320 0.000 0.822 240 A HN 0.350 nan 8.150 nan 0.000 0.443 241 V N -1.286 118.636 119.914 0.014 0.000 2.427 241 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 241 V C 2.253 178.478 176.094 0.220 0.000 1.051 241 V CA 1.880 64.311 62.300 0.219 0.000 1.048 241 V CB -0.876 31.083 31.823 0.228 0.000 0.666 241 V HN 0.636 nan 8.190 nan 0.000 0.456 242 F N 0.331 120.327 119.950 0.077 0.000 2.134 242 F HA -0.176 4.351 4.527 0.000 0.000 0.299 242 F C 1.943 177.647 175.800 -0.160 0.000 1.097 242 F CA 1.703 59.676 58.000 -0.044 0.000 1.264 242 F CB -0.310 38.620 39.000 -0.116 0.000 1.001 242 F HN 0.154 nan 8.300 nan 0.000 0.479 243 F N 0.040 120.030 119.950 0.066 0.000 2.407 243 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 243 F C 2.568 178.367 175.800 -0.002 0.000 1.097 243 F CA 1.187 59.196 58.000 0.014 0.000 1.422 243 F CB -0.927 38.177 39.000 0.173 0.000 1.067 243 F HN -0.102 nan 8.300 nan 0.000 0.539 244 S N -0.068 115.763 115.700 0.218 0.000 2.355 244 S HA -0.127 4.343 4.470 -0.000 0.000 0.222 244 S C 2.406 177.077 174.600 0.118 0.000 1.031 244 S CA 1.059 59.388 58.200 0.216 0.000 0.993 244 S CB -0.658 62.722 63.200 0.300 0.000 0.859 244 S HN 0.343 nan 8.310 nan 0.000 0.453 245 A N 1.220 124.050 122.820 0.017 0.000 1.898 245 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 245 A C 2.129 179.667 177.584 -0.078 0.000 1.181 245 A CA 1.215 53.243 52.037 -0.015 0.000 0.620 245 A CB -0.704 18.259 19.000 -0.061 0.000 0.819 245 A HN 0.398 nan 8.150 nan 0.000 0.442 246 L N 0.572 121.644 121.223 -0.251 0.000 2.046 246 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 246 L C 2.723 179.553 176.870 -0.067 0.000 1.077 246 L CA 2.368 57.057 54.840 -0.252 0.000 0.747 246 L CB -0.733 41.037 42.059 -0.482 0.000 0.896 246 L HN 0.668 nan 8.230 nan 0.000 0.432 247 C N -1.164 118.135 119.300 -0.002 0.000 2.419 247 C HA -0.107 4.353 4.460 -0.000 0.000 0.283 247 C C 2.370 177.416 174.990 0.094 0.000 1.373 247 C CA 0.574 59.587 59.018 -0.009 0.000 1.781 247 C CB -0.913 26.850 27.740 0.039 0.000 1.886 247 C HN 0.596 nan 8.230 nan 0.000 0.520 248 M N -0.314 119.380 119.600 0.157 0.000 2.567 248 M HA 0.212 4.692 4.480 -0.000 0.000 0.261 248 M C 1.985 178.397 176.300 0.186 0.000 1.180 248 M CA 0.691 56.126 55.300 0.225 0.000 1.143 248 M CB -0.703 32.044 32.600 0.245 0.000 1.319 248 M HN 0.440 nan 8.290 nan 0.000 0.490 249 I N 1.876 122.525 120.570 0.132 0.000 2.546 249 I HA -0.173 3.997 4.170 -0.000 0.000 0.255 249 I C 2.013 178.203 176.117 0.122 0.000 1.163 249 I CA 1.094 62.468 61.300 0.123 0.000 1.457 249 I CB -0.179 37.864 38.000 0.073 0.000 1.092 249 I HN 0.280 nan 8.210 nan 0.000 0.434 250 I N -2.860 117.789 120.570 0.131 0.000 3.428 250 I HA 0.093 4.263 4.170 -0.000 0.000 0.286 250 I C 0.202 176.484 176.117 0.276 0.000 1.287 250 I CA 0.210 61.619 61.300 0.181 0.000 1.396 250 I CB -0.837 37.266 38.000 0.172 0.000 1.062 250 I HN -0.052 nan 8.210 nan 0.000 0.471 251 T N 2.336 117.046 114.554 0.260 0.000 2.744 251 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 251 T C 0.876 175.623 174.700 0.078 0.000 0.957 251 T CA 0.427 62.656 62.100 0.214 0.000 1.002 251 T CB 1.234 70.281 68.868 0.298 0.000 0.919 251 T HN 0.615 nan 8.240 nan 0.000 0.468 252 G N 2.642 111.481 108.800 0.065 0.000 2.141 252 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.242 252 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.242 252 G C 0.721 175.677 174.900 0.094 0.000 0.982 252 G CA 1.031 46.216 45.100 0.142 0.000 0.662 252 G HN 0.977 nan 8.290 nan 0.000 0.527 253 T N -2.936 111.715 114.554 0.163 0.000 3.408 253 T HA 0.385 4.735 4.350 -0.000 0.000 0.273 253 T C 2.268 177.086 174.700 0.196 0.000 0.983 253 T CA 1.018 63.199 62.100 0.135 0.000 1.087 253 T CB -0.294 68.634 68.868 0.100 0.000 1.170 253 T HN 1.041 nan 8.240 nan 0.000 0.456 254 I N -3.748 116.942 120.570 0.199 0.000 4.032 254 I HA 0.499 4.669 4.170 -0.000 0.000 0.313 254 I C 0.363 176.565 176.117 0.141 0.000 1.272 254 I CA -0.615 60.792 61.300 0.179 0.000 1.307 254 I CB 0.808 38.900 38.000 0.154 0.000 1.155 254 I HN 0.263 nan 8.210 nan 0.000 0.431 255 W N 3.158 124.389 121.300 -0.115 0.000 2.619 255 W HA 0.386 5.046 4.660 0.000 0.000 0.327 255 W C -1.525 174.772 176.519 -0.369 0.000 1.027 255 W CA -0.849 56.219 57.345 -0.461 0.000 1.233 255 W CB 2.016 31.014 29.460 -0.770 0.000 1.370 255 W HN 0.187 nan 8.180 nan 0.000 0.453 256 F N 1.524 120.973 119.950 -0.836 0.000 2.899 256 F HA 0.338 4.865 4.527 0.000 0.000 0.337 256 F C 0.428 175.990 175.800 -0.397 0.000 1.129 256 F CA -0.587 57.217 58.000 -0.326 0.000 1.128 256 F CB -0.252 38.665 39.000 -0.139 0.000 1.154 256 F HN -0.099 nan 8.300 nan 0.000 0.531 257 D N 0.831 120.505 120.400 -1.211 0.000 2.446 257 D HA 0.189 4.829 4.640 -0.000 0.000 0.288 257 D C 0.028 176.280 176.300 -0.079 0.000 1.195 257 D CA -0.078 53.541 54.000 -0.635 0.000 1.095 257 D CB 0.270 40.551 40.800 -0.864 0.000 1.153 257 D HN 0.121 nan 8.370 nan 0.000 0.568 258 Q N -0.098 119.805 119.800 0.173 0.000 2.278 258 Q HA 0.109 4.449 4.340 -0.000 0.000 0.257 258 Q C 0.629 177.025 176.000 0.659 0.000 0.928 258 Q CA -0.358 55.682 55.803 0.396 0.000 0.932 258 Q CB 1.417 30.319 28.738 0.274 0.000 1.221 258 Q HN 0.542 nan 8.270 nan 0.000 0.434 259 W N 1.585 123.257 121.300 0.619 0.000 2.350 259 W HA -0.191 4.469 4.660 0.000 0.000 0.289 259 W C 2.013 178.761 176.519 0.381 0.000 1.215 259 W CA 0.623 58.170 57.345 0.338 0.000 1.236 259 W CB 0.100 29.612 29.460 0.086 0.000 1.130 259 W HN 0.527 nan 8.180 nan 0.000 0.541 260 V N 0.991 121.165 119.914 0.434 0.000 2.469 260 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 260 V C 1.513 177.769 176.094 0.269 0.000 1.064 260 V CA 2.385 64.679 62.300 -0.010 0.000 1.066 260 V CB -0.446 31.055 31.823 -0.537 0.000 0.667 260 V HN 0.086 nan 8.190 nan 0.000 0.461 261 D N -1.558 119.057 120.400 0.358 0.000 2.317 261 D HA -0.160 4.480 4.640 -0.000 0.000 0.211 261 D C 1.568 178.097 176.300 0.382 0.000 0.966 261 D CA 1.034 55.241 54.000 0.346 0.000 0.876 261 D CB -0.288 40.721 40.800 0.349 0.000 0.927 261 D HN 0.792 nan 8.370 nan 0.000 0.519 262 W N 0.656 122.018 121.300 0.104 0.000 2.350 262 W HA -0.197 4.463 4.660 -0.000 0.000 0.289 262 W C 1.202 177.698 176.519 -0.037 0.000 1.215 262 W CA 0.970 58.117 57.345 -0.329 0.000 1.236 262 W CB -0.502 28.429 29.460 -0.882 0.000 1.130 262 W HN -0.052 nan 8.180 nan 0.000 0.541 263 W N 0.672 122.088 121.300 0.192 0.000 2.721 263 W HA -0.048 4.612 4.660 -0.000 0.000 0.245 263 W C 2.296 178.708 176.519 -0.177 0.000 1.276 263 W CA 1.096 58.427 57.345 -0.024 0.000 1.342 263 W CB -0.824 28.709 29.460 0.122 0.000 1.135 263 W HN 0.027 nan 8.180 nan 0.000 0.654 264 Q N 0.180 120.022 119.800 0.072 0.000 2.226 264 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 264 Q C 2.243 178.211 176.000 -0.054 0.000 0.975 264 Q CA 1.681 57.500 55.803 0.026 0.000 0.866 264 Q CB -0.787 27.993 28.738 0.070 0.000 0.915 264 Q HN 0.633 nan 8.270 nan 0.000 0.440 265 W N 0.160 121.337 121.300 -0.205 0.000 2.305 265 W HA -0.271 4.389 4.660 -0.000 0.000 0.308 265 W C 1.480 177.940 176.519 -0.097 0.000 1.226 265 W CA 0.716 57.919 57.345 -0.236 0.000 1.253 265 W CB -1.287 27.896 29.460 -0.461 0.000 1.146 265 W HN 0.341 nan 8.180 nan 0.000 0.507 266 W N 1.964 122.463 121.300 -1.335 0.000 2.379 266 W HA -0.155 4.505 4.660 -0.000 0.000 0.307 266 W C 2.441 178.763 176.519 -0.329 0.000 1.200 266 W CA 2.396 59.052 57.345 -1.149 0.000 1.297 266 W CB -0.875 27.887 29.460 -1.163 0.000 1.140 266 W HN -0.151 nan 8.180 nan 0.000 0.507 267 V N 2.183 122.047 119.914 -0.083 0.000 2.548 267 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 267 V C 1.300 177.390 176.094 -0.007 0.000 1.055 267 V CA 1.586 63.868 62.300 -0.029 0.000 1.065 267 V CB -0.458 31.375 31.823 0.018 0.000 0.681 267 V HN -0.174 nan 8.190 nan 0.000 0.462 268 K N 1.199 121.553 120.400 -0.076 0.000 2.968 268 K HA 0.348 4.668 4.320 -0.000 0.000 0.249 268 K C -0.280 176.172 176.600 -0.247 0.000 1.062 268 K CA 0.078 56.302 56.287 -0.105 0.000 1.215 268 K CB -0.811 31.651 32.500 -0.062 0.000 1.097 268 K HN 0.433 nan 8.250 nan 0.000 0.462 269 L N 0.975 121.935 121.223 -0.438 0.000 2.265 269 L HA 0.221 4.561 4.340 -0.000 0.000 0.288 269 L C -1.333 174.858 176.870 -1.132 0.000 1.058 269 L CA -2.124 52.124 54.840 -0.987 0.000 0.809 269 L CB 1.381 42.391 42.059 -1.749 0.000 1.179 269 L HN 0.002 nan 8.230 nan 0.000 0.429 270 P HA -0.251 nan 4.420 nan 0.000 0.222 270 P C 1.034 178.098 177.300 -0.394 0.000 1.155 270 P CA 1.782 64.573 63.100 -0.516 0.000 0.890 270 P CB -0.031 31.485 31.700 -0.306 0.000 0.790 271 W N -1.927 119.116 121.300 -0.428 0.000 2.595 271 W HA 0.015 4.675 4.660 0.000 0.000 0.257 271 W C 1.075 177.489 176.519 -0.175 0.000 1.267 271 W CA 0.611 57.745 57.345 -0.353 0.000 1.300 271 W CB -1.816 27.341 29.460 -0.505 0.000 1.120 271 W HN 0.329 nan 8.180 nan 0.000 0.618 272 W N -1.832 119.435 121.300 -0.054 0.000 1.807 272 W HA 0.678 5.338 4.660 -0.000 0.000 0.251 272 W C 1.612 178.056 176.519 -0.125 0.000 0.848 272 W CA -0.796 56.514 57.345 -0.058 0.000 1.157 272 W CB -1.214 28.221 29.460 -0.042 0.000 0.992 272 W HN -0.178 nan 8.180 nan 0.000 0.506 273 A N 2.516 125.416 122.820 0.134 0.000 1.884 273 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 273 A C 1.601 179.214 177.584 0.049 0.000 1.197 273 A CA 2.536 54.613 52.037 0.066 0.000 0.637 273 A CB -1.063 17.894 19.000 -0.073 0.000 0.827 273 A HN 0.471 nan 8.150 nan 0.000 0.450 274 N N -0.782 117.937 118.700 0.032 0.000 2.336 274 N HA 0.246 4.986 4.740 -0.000 0.000 0.189 274 N C -0.158 175.377 175.510 0.042 0.000 1.113 274 N CA -0.150 52.916 53.050 0.027 0.000 0.858 274 N CB 0.072 38.565 38.487 0.010 0.000 0.970 274 N HN 0.486 nan 8.380 nan 0.000 0.471 275 I N 2.398 123.012 120.570 0.073 0.000 2.683 275 I HA 0.053 4.223 4.170 -0.000 0.000 0.286 275 I C -1.782 174.362 176.117 0.045 0.000 1.175 275 I CA -1.541 59.801 61.300 0.070 0.000 1.429 275 I CB 0.121 38.188 38.000 0.111 0.000 1.371 275 I HN -0.100 nan 8.210 nan 0.000 0.569 276 P HA 0.302 nan 4.420 nan 0.000 0.273 276 P C 0.224 177.533 177.300 0.014 0.000 1.250 276 P CA 0.172 63.284 63.100 0.019 0.000 0.793 276 P CB 0.515 32.225 31.700 0.017 0.000 1.011 277 G N -1.153 107.651 108.800 0.006 0.000 2.760 277 G HA2 0.371 4.331 3.960 -0.000 0.000 0.246 277 G HA3 0.371 4.331 3.960 -0.000 0.000 0.246 277 G C 0.104 174.998 174.900 -0.010 0.000 1.359 277 G CA -0.051 45.049 45.100 -0.000 0.000 0.861 277 G HN 1.140 nan 8.290 nan 0.000 0.541 278 G N -1.747 107.043 108.800 -0.016 0.000 2.542 278 G HA2 0.074 4.034 3.960 -0.000 0.000 0.235 278 G HA3 0.074 4.034 3.960 -0.000 0.000 0.235 278 G C 0.876 175.762 174.900 -0.024 0.000 1.286 278 G CA 0.564 45.647 45.100 -0.029 0.000 0.904 278 G HN 1.621 nan 8.290 nan 0.000 0.577 279 I N 0.995 121.547 120.570 -0.031 0.000 2.731 279 I HA 0.070 4.240 4.170 -0.000 0.000 0.260 279 I C 1.583 177.690 176.117 -0.018 0.000 1.138 279 I CA 1.009 62.296 61.300 -0.022 0.000 1.461 279 I CB -0.832 37.153 38.000 -0.025 0.000 1.128 279 I HN 0.434 nan 8.210 nan 0.000 0.438 280 N N 1.711 120.397 118.700 -0.023 0.000 2.378 280 N HA 0.280 5.020 4.740 -0.000 0.000 0.243 280 N C 0.483 175.987 175.510 -0.010 0.000 1.137 280 N CA 0.171 53.212 53.050 -0.015 0.000 0.862 280 N CB 1.238 39.714 38.487 -0.018 0.000 1.116 280 N HN 0.293 nan 8.380 nan 0.000 0.499 281 G N 0.000 108.795 108.800 -0.009 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 45.099 45.100 -0.002 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925