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 1s00_1_R 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 HENTFFRDLV 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 0.000 177.540 177.584 -0.074 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 L N 0.924 122.083 121.223 -0.106 0.000 2.358 2 L HA 0.620 4.962 4.340 0.003 0.000 0.268 2 L C 0.337 177.088 176.870 -0.198 0.000 1.032 2 L CA -0.487 54.256 54.840 -0.161 0.000 0.805 2 L CB 0.860 42.815 42.059 -0.174 0.000 1.253 2 L HN 0.339 nan 8.230 nan 0.000 0.452 3 L N 0.221 121.270 121.223 -0.290 0.000 2.464 3 L HA 0.112 4.453 4.340 0.003 0.000 0.264 3 L C 1.566 178.173 176.870 -0.437 0.000 1.199 3 L CA 0.078 54.641 54.840 -0.462 0.000 0.818 3 L CB 0.821 42.386 42.059 -0.822 0.000 1.102 3 L HN 0.937 nan 8.230 nan 0.000 0.473 4 S N 0.840 116.280 115.700 -0.434 0.000 2.465 4 S HA -0.202 4.269 4.470 0.003 0.000 0.241 4 S C 0.878 175.423 174.600 -0.092 0.000 1.000 4 S CA 1.203 59.282 58.200 -0.203 0.000 0.964 4 S CB -0.436 62.712 63.200 -0.087 0.000 0.763 4 S HN 0.638 nan 8.310 nan 0.000 0.512 5 F N -0.549 119.418 119.950 0.028 0.000 2.775 5 F HA 0.623 5.152 4.527 0.003 0.000 0.313 5 F C 1.235 177.128 175.800 0.156 0.000 1.121 5 F CA -1.315 56.728 58.000 0.073 0.000 1.206 5 F CB -0.277 38.783 39.000 0.100 0.000 1.052 5 F HN 0.148 nan 8.300 nan 0.000 0.524 6 E N 1.313 121.533 120.200 0.033 0.000 2.086 6 E HA -0.112 4.240 4.350 0.003 0.000 0.190 6 E C 2.283 178.940 176.600 0.095 0.000 0.975 6 E CA 0.489 56.956 56.400 0.111 0.000 0.813 6 E CB 0.041 29.657 29.700 -0.140 0.000 0.768 6 E HN 0.463 nan 8.360 nan 0.000 0.457 7 R N 1.447 121.935 120.500 -0.020 0.000 2.133 7 R HA -0.271 4.071 4.340 0.003 0.000 0.245 7 R C 2.445 178.706 176.300 -0.066 0.000 1.137 7 R CA 2.685 58.747 56.100 -0.064 0.000 0.947 7 R CB -0.398 29.868 30.300 -0.057 0.000 0.865 7 R HN 0.083 nan 8.270 nan 0.000 0.437 8 K N -0.981 119.357 120.400 -0.104 0.000 2.218 8 K HA -0.214 4.107 4.320 0.003 0.000 0.205 8 K C 1.351 177.774 176.600 -0.294 0.000 1.046 8 K CA 2.004 58.148 56.287 -0.238 0.000 0.933 8 K CB -0.333 31.940 32.500 -0.379 0.000 0.728 8 K HN 0.376 nan 8.250 nan 0.000 0.454 9 Y N 1.011 121.308 120.300 -0.005 0.000 2.510 9 Y HA 0.178 4.729 4.550 0.002 0.000 0.273 9 Y C 0.509 176.414 175.900 0.008 0.000 1.119 9 Y CA -0.245 57.861 58.100 0.010 0.000 1.286 9 Y CB 0.321 38.794 38.460 0.022 0.000 1.061 9 Y HN -0.154 nan 8.280 nan 0.000 0.542 10 R N 2.122 122.636 120.500 0.023 0.000 2.609 10 R HA 0.221 4.562 4.340 0.003 0.000 0.271 10 R C -0.450 175.941 176.300 0.152 0.000 1.403 10 R CA -0.039 55.990 56.100 -0.118 0.000 1.138 10 R CB -0.563 29.423 30.300 -0.523 0.000 1.142 10 R HN 0.102 nan 8.270 nan 0.000 0.559 11 V N -0.391 119.718 119.914 0.326 0.000 3.040 11 V HA 0.667 4.788 4.120 0.003 0.000 0.312 11 V C -2.446 173.829 176.094 0.301 0.000 1.115 11 V CA -2.727 59.727 62.300 0.257 0.000 0.998 11 V CB 2.593 34.505 31.823 0.150 0.000 1.042 11 V HN 0.326 nan 8.190 nan 0.000 0.433 12 P HA 0.506 nan 4.420 nan 0.000 0.270 12 P C 0.271 177.654 177.300 0.139 0.000 1.223 12 P CA 1.354 64.564 63.100 0.183 0.000 0.785 12 P CB 0.865 32.649 31.700 0.140 0.000 0.923 13 G N -0.615 108.257 108.800 0.119 0.000 2.650 13 G HA2 0.349 4.310 3.960 0.003 0.000 0.686 13 G HA3 0.349 4.310 3.960 0.003 0.000 0.686 13 G C 0.228 175.177 174.900 0.082 0.000 1.205 13 G CA 0.137 45.294 45.100 0.096 0.000 0.781 13 G HN 1.036 nan 8.290 nan 0.000 0.648 14 G N -1.301 107.549 108.800 0.083 0.000 2.307 14 G HA2 0.232 4.194 3.960 0.003 0.000 0.210 14 G HA3 0.232 4.194 3.960 0.003 0.000 0.210 14 G C 1.334 176.298 174.900 0.107 0.000 1.005 14 G CA 1.174 46.320 45.100 0.077 0.000 0.634 14 G HN 2.863 nan 8.290 nan 0.000 0.496 15 T N -0.245 114.387 114.554 0.131 0.000 2.855 15 T HA 0.548 4.900 4.350 0.003 0.000 0.314 15 T C 1.397 176.198 174.700 0.168 0.000 1.077 15 T CA 0.563 62.773 62.100 0.183 0.000 1.095 15 T CB 1.259 70.236 68.868 0.182 0.000 0.987 15 T HN 0.481 nan 8.240 nan 0.000 0.546 16 L N 1.303 122.660 121.223 0.223 0.000 2.731 16 L HA 0.393 4.735 4.340 0.003 0.000 0.240 16 L C -0.312 176.631 176.870 0.122 0.000 1.120 16 L CA -0.250 54.715 54.840 0.209 0.000 0.913 16 L CB 0.753 43.021 42.059 0.348 0.000 1.213 16 L HN 0.471 nan 8.230 nan 0.000 0.515 17 V N -0.801 119.146 119.914 0.055 0.000 2.932 17 V HA 0.535 4.657 4.120 0.003 0.000 0.307 17 V C 0.618 176.683 176.094 -0.048 0.000 1.147 17 V CA -0.492 61.726 62.300 -0.138 0.000 0.951 17 V CB 1.611 33.081 31.823 -0.588 0.000 1.031 17 V HN 0.210 nan 8.190 nan 0.000 0.426 18 G N 2.946 111.695 108.800 -0.086 0.000 2.283 18 G HA2 0.058 4.020 3.960 0.003 0.000 0.280 18 G HA3 0.058 4.020 3.960 0.003 0.000 0.280 18 G C 1.182 176.083 174.900 0.002 0.000 1.029 18 G CA 1.088 46.177 45.100 -0.017 0.000 0.840 18 G HN 2.345 nan 8.290 nan 0.000 0.505 19 G N 0.496 109.303 108.800 0.011 0.000 2.660 19 G HA2 -0.269 3.692 3.960 0.003 0.000 0.321 19 G HA3 -0.269 3.692 3.960 0.003 0.000 0.321 19 G C 0.838 175.765 174.900 0.046 0.000 1.246 19 G CA 1.287 46.401 45.100 0.022 0.000 1.000 19 G HN 2.190 nan 8.290 nan 0.000 0.550 20 N N 0.998 119.712 118.700 0.024 0.000 2.273 20 N HA 0.412 5.153 4.740 0.003 0.000 0.231 20 N C 1.793 177.307 175.510 0.007 0.000 1.134 20 N CA 0.697 53.776 53.050 0.048 0.000 0.856 20 N CB 0.195 38.718 38.487 0.061 0.000 1.068 20 N HN 0.590 nan 8.380 nan 0.000 0.510 21 L N -0.825 120.334 121.223 -0.107 0.000 1.970 21 L HA -0.091 4.250 4.340 0.003 0.000 0.212 21 L C 0.856 177.561 176.870 -0.274 0.000 1.071 21 L CA 1.544 56.182 54.840 -0.336 0.000 0.751 21 L CB -0.433 41.212 42.059 -0.691 0.000 0.889 21 L HN 0.182 nan 8.230 nan 0.000 0.432 22 F N -1.420 118.594 119.950 0.106 0.000 2.693 22 F HA 0.074 4.603 4.527 0.002 0.000 0.303 22 F C 1.061 176.599 175.800 -0.436 0.000 1.097 22 F CA -0.469 57.492 58.000 -0.065 0.000 1.330 22 F CB -0.322 38.565 39.000 -0.189 0.000 1.067 22 F HN -0.011 nan 8.300 nan 0.000 0.565 23 D N 2.293 122.717 120.400 0.039 0.000 2.597 23 D HA 0.065 4.707 4.640 0.003 0.000 0.228 23 D C -0.602 175.698 176.300 0.000 0.000 1.120 23 D CA 0.410 54.400 54.000 -0.017 0.000 1.083 23 D CB -0.575 40.296 40.800 0.118 0.000 1.116 23 D HN 0.213 nan 8.370 nan 0.000 0.487 24 F N -0.944 118.751 119.950 -0.426 0.000 2.817 24 F HA 0.587 5.116 4.527 0.002 0.000 0.317 24 F C -1.219 174.293 175.800 -0.480 0.000 1.168 24 F CA -1.513 56.312 58.000 -0.291 0.000 0.911 24 F CB 0.894 39.868 39.000 -0.043 0.000 1.337 24 F HN -0.178 nan 8.300 nan 0.000 0.464 25 W N 0.407 121.866 121.300 0.265 0.000 2.578 25 W HA 0.727 5.389 4.660 0.002 0.000 0.364 25 W C -1.224 175.454 176.519 0.265 0.000 1.144 25 W CA -1.169 56.287 57.345 0.184 0.000 1.242 25 W CB 2.024 31.612 29.460 0.214 0.000 1.382 25 W HN 0.340 nan 8.180 nan 0.000 0.625 26 V N 2.079 122.263 119.914 0.450 0.000 2.454 26 V HA 0.433 4.555 4.120 0.003 0.000 0.267 26 V C 0.598 176.917 176.094 0.375 0.000 0.993 26 V CA 0.183 62.689 62.300 0.343 0.000 0.836 26 V CB 0.386 32.350 31.823 0.236 0.000 1.055 26 V HN 0.989 nan 8.190 nan 0.000 0.452 27 G N 6.521 115.505 108.800 0.306 0.000 2.531 27 G HA2 -0.194 3.768 3.960 0.003 0.000 0.274 27 G HA3 -0.194 3.768 3.960 0.003 0.000 0.274 27 G C -0.991 174.053 174.900 0.240 0.000 1.159 27 G CA 0.405 45.654 45.100 0.248 0.000 0.969 27 G HN 0.519 nan 8.290 nan 0.000 0.554 28 P HA 0.212 nan 4.420 nan 0.000 0.226 28 P C 0.570 177.917 177.300 0.078 0.000 1.161 28 P CA 0.605 63.701 63.100 -0.007 0.000 0.804 28 P CB 0.042 31.607 31.700 -0.224 0.000 0.829 29 F N 0.409 120.509 119.950 0.250 0.000 2.429 29 F HA 0.236 4.764 4.527 0.002 0.000 0.348 29 F C 1.022 177.005 175.800 0.306 0.000 1.109 29 F CA -0.686 57.460 58.000 0.243 0.000 1.232 29 F CB -0.242 38.845 39.000 0.144 0.000 1.157 29 F HN -0.111 nan 8.300 nan 0.000 0.564 30 Y N 2.506 122.942 120.300 0.227 0.000 2.334 30 Y HA 0.493 5.044 4.550 0.002 0.000 0.328 30 Y C 0.074 175.822 175.900 -0.252 0.000 1.130 30 Y CA -0.719 57.230 58.100 -0.251 0.000 1.163 30 Y CB 0.997 39.257 38.460 -0.334 0.000 1.207 30 Y HN 0.433 nan 8.280 nan 0.000 0.471 31 V N 4.062 123.225 119.914 -1.252 0.000 2.597 31 V HA 0.480 4.601 4.120 0.003 0.000 0.220 31 V C 0.921 176.460 176.094 -0.924 0.000 1.134 31 V CA 0.599 62.344 62.300 -0.926 0.000 1.159 31 V CB -1.171 30.046 31.823 -1.010 0.000 0.788 31 V HN 1.258 nan 8.190 nan 0.000 0.502 32 G N -0.757 107.439 108.800 -1.007 0.000 2.758 32 G HA2 -0.251 3.711 3.960 0.003 0.000 0.686 32 G HA3 -0.251 3.711 3.960 0.003 0.000 0.686 32 G C -0.040 174.666 174.900 -0.323 0.000 1.389 32 G CA 0.149 45.013 45.100 -0.393 0.000 0.845 32 G HN 0.581 nan 8.290 nan 0.000 0.572 33 F N 0.578 120.280 119.950 -0.414 0.000 2.154 33 F HA 0.014 4.543 4.527 0.003 0.000 0.301 33 F C 2.207 177.534 175.800 -0.788 0.000 1.087 33 F CA 2.586 60.039 58.000 -0.910 0.000 1.274 33 F CB -0.271 38.240 39.000 -0.815 0.000 1.009 33 F HN 0.332 nan 8.300 nan 0.000 0.485 34 F N 0.101 119.822 119.950 -0.382 0.000 2.710 34 F HA 0.211 4.739 4.527 0.002 0.000 0.298 34 F C 2.485 178.134 175.800 -0.252 0.000 1.137 34 F CA 0.632 58.424 58.000 -0.347 0.000 1.444 34 F CB -1.225 37.726 39.000 -0.082 0.000 1.111 34 F HN 0.025 nan 8.300 nan 0.000 0.580 35 G N 0.486 109.177 108.800 -0.181 0.000 2.394 35 G HA2 -0.164 3.797 3.960 0.003 0.000 0.214 35 G HA3 -0.164 3.797 3.960 0.003 0.000 0.214 35 G C 1.799 176.627 174.900 -0.120 0.000 1.176 35 G CA 1.268 46.277 45.100 -0.153 0.000 0.786 35 G HN 0.315 nan 8.290 nan 0.000 0.533 36 V N -1.046 118.686 119.914 -0.302 0.000 2.548 36 V HA 0.226 4.347 4.120 0.003 0.000 0.249 36 V C 2.922 178.928 176.094 -0.146 0.000 1.055 36 V CA 1.610 63.775 62.300 -0.226 0.000 1.065 36 V CB -0.849 30.741 31.823 -0.389 0.000 0.681 36 V HN 0.370 nan 8.190 nan 0.000 0.462 37 A N 1.078 123.679 122.820 -0.364 0.000 1.908 37 A HA -0.163 4.158 4.320 0.003 0.000 0.218 37 A C 2.343 180.065 177.584 0.230 0.000 1.181 37 A CA 2.755 54.669 52.037 -0.205 0.000 0.627 37 A CB -1.320 17.470 19.000 -0.350 0.000 0.818 37 A HN 0.580 nan 8.150 nan 0.000 0.445 38 T N -0.841 113.854 114.554 0.235 0.000 2.668 38 T HA -0.115 4.237 4.350 0.003 0.000 0.262 38 T C 1.634 176.482 174.700 0.248 0.000 1.045 38 T CA 1.495 63.789 62.100 0.324 0.000 1.152 38 T CB -0.467 68.625 68.868 0.374 0.000 0.864 38 T HN 0.461 nan 8.240 nan 0.000 0.419 39 F N 1.769 121.766 119.950 0.078 0.000 2.065 39 F HA -0.181 4.348 4.527 0.002 0.000 0.298 39 F C 1.946 177.753 175.800 0.012 0.000 1.112 39 F CA 1.368 59.385 58.000 0.029 0.000 1.212 39 F CB -0.718 38.278 39.000 -0.006 0.000 0.975 39 F HN 0.163 nan 8.300 nan 0.000 0.476 40 F N 0.305 120.350 119.950 0.158 0.000 2.043 40 F HA -0.284 4.244 4.527 0.002 0.000 0.297 40 F C 2.004 177.695 175.800 -0.183 0.000 1.121 40 F CA 1.998 59.964 58.000 -0.056 0.000 1.199 40 F CB -1.306 37.532 39.000 -0.270 0.000 0.968 40 F HN 0.009 nan 8.300 nan 0.000 0.478 41 F N 0.794 120.545 119.950 -0.331 0.000 2.095 41 F HA -0.117 4.412 4.527 0.002 0.000 0.298 41 F C 2.663 178.193 175.800 -0.449 0.000 1.104 41 F CA 1.436 59.144 58.000 -0.486 0.000 1.232 41 F CB -1.591 37.272 39.000 -0.227 0.000 0.987 41 F HN 0.141 nan 8.300 nan 0.000 0.475 42 A N -0.024 122.704 122.820 -0.154 0.000 1.858 42 A HA -0.099 4.223 4.320 0.003 0.000 0.216 42 A C 2.465 179.840 177.584 -0.347 0.000 1.190 42 A CA 2.131 54.014 52.037 -0.258 0.000 0.617 42 A CB -1.445 17.419 19.000 -0.227 0.000 0.827 42 A HN 0.317 nan 8.150 nan 0.000 0.443 43 A N -0.489 122.042 122.820 -0.481 0.000 1.865 43 A HA -0.117 4.205 4.320 0.003 0.000 0.217 43 A C 2.174 179.561 177.584 -0.329 0.000 1.191 43 A CA 1.947 53.705 52.037 -0.466 0.000 0.623 43 A CB -0.854 17.783 19.000 -0.606 0.000 0.826 43 A HN 0.804 nan 8.150 nan 0.000 0.444 44 L N 0.159 121.146 121.223 -0.393 0.000 2.013 44 L HA -0.118 4.223 4.340 0.003 0.000 0.212 44 L C 2.412 179.130 176.870 -0.253 0.000 1.073 44 L CA 2.572 57.200 54.840 -0.352 0.000 0.753 44 L CB -1.114 40.609 42.059 -0.560 0.000 0.890 44 L HN 0.332 nan 8.230 nan 0.000 0.432 45 G N -0.494 108.142 108.800 -0.272 0.000 2.421 45 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 45 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 45 G C 1.626 176.417 174.900 -0.182 0.000 1.171 45 G CA 1.107 46.063 45.100 -0.240 0.000 0.775 45 G HN 0.492 nan 8.290 nan 0.000 0.543 46 I N 0.394 120.853 120.570 -0.186 0.000 2.315 46 I HA -0.092 4.080 4.170 0.003 0.000 0.248 46 I C 2.608 178.697 176.117 -0.046 0.000 1.117 46 I CA 0.590 61.818 61.300 -0.120 0.000 1.404 46 I CB -0.158 37.756 38.000 -0.144 0.000 1.071 46 I HN 0.160 nan 8.210 nan 0.000 0.419 47 I N 0.488 121.016 120.570 -0.071 0.000 2.163 47 I HA -0.292 3.879 4.170 0.003 0.000 0.240 47 I C 2.462 178.617 176.117 0.064 0.000 1.081 47 I CA 1.488 62.780 61.300 -0.013 0.000 1.353 47 I CB -0.226 37.729 38.000 -0.074 0.000 1.054 47 I HN 0.175 nan 8.210 nan 0.000 0.407 48 L N 0.306 121.544 121.223 0.024 0.000 2.131 48 L HA -0.233 4.108 4.340 0.003 0.000 0.210 48 L C 2.468 179.434 176.870 0.161 0.000 1.092 48 L CA 1.421 56.334 54.840 0.122 0.000 0.759 48 L CB -0.369 41.714 42.059 0.038 0.000 0.903 48 L HN 0.266 nan 8.230 nan 0.000 0.435 49 I N -0.344 120.269 120.570 0.072 0.000 2.202 49 I HA -0.239 3.933 4.170 0.003 0.000 0.242 49 I C 2.744 178.931 176.117 0.117 0.000 1.091 49 I CA 1.103 62.443 61.300 0.067 0.000 1.368 49 I CB -0.418 37.587 38.000 0.008 0.000 1.058 49 I HN 0.170 nan 8.210 nan 0.000 0.410 50 A N -0.190 122.741 122.820 0.185 0.000 2.019 50 A HA -0.260 4.062 4.320 0.003 0.000 0.219 50 A C 2.069 179.830 177.584 0.296 0.000 1.164 50 A CA 1.297 53.538 52.037 0.339 0.000 0.644 50 A CB -0.960 18.285 19.000 0.408 0.000 0.805 50 A HN 0.680 nan 8.150 nan 0.000 0.449 51 W N 0.343 121.675 121.300 0.052 0.000 2.453 51 W HA -0.020 4.642 4.660 0.002 0.000 0.289 51 W C 2.573 179.059 176.519 -0.055 0.000 1.215 51 W CA 0.931 58.282 57.345 0.009 0.000 1.297 51 W CB -0.505 28.961 29.460 0.010 0.000 1.113 51 W HN 0.281 nan 8.180 nan 0.000 0.551 52 S N 0.137 115.796 115.700 -0.069 0.000 2.402 52 S HA -0.132 4.339 4.470 0.003 0.000 0.229 52 S C 2.070 176.520 174.600 -0.251 0.000 1.021 52 S CA 1.645 59.717 58.200 -0.213 0.000 0.974 52 S CB -0.670 62.496 63.200 -0.057 0.000 0.800 52 S HN 0.237 nan 8.310 nan 0.000 0.484 53 A N 0.824 123.496 122.820 -0.247 0.000 1.908 53 A HA -0.023 4.299 4.320 0.003 0.000 0.218 53 A C 2.314 179.527 177.584 -0.617 0.000 1.181 53 A CA 1.861 53.636 52.037 -0.437 0.000 0.627 53 A CB -1.028 17.601 19.000 -0.619 0.000 0.818 53 A HN 0.458 nan 8.150 nan 0.000 0.445 54 V N 0.178 119.744 119.914 -0.579 0.000 2.307 54 V HA -0.223 3.899 4.120 0.003 0.000 0.245 54 V C 2.401 178.285 176.094 -0.350 0.000 1.045 54 V CA 1.832 63.868 62.300 -0.441 0.000 1.024 54 V CB -0.751 30.985 31.823 -0.146 0.000 0.651 54 V HN 0.574 nan 8.190 nan 0.000 0.449 55 L N -0.245 120.720 121.223 -0.430 0.000 2.549 55 L HA -0.131 4.210 4.340 0.003 0.000 0.229 55 L C 2.354 179.069 176.870 -0.257 0.000 1.158 55 L CA 1.161 55.773 54.840 -0.379 0.000 0.842 55 L CB -0.393 41.341 42.059 -0.541 0.000 0.952 55 L HN 0.455 nan 8.230 nan 0.000 0.452 56 Q N 0.074 119.724 119.800 -0.251 0.000 2.392 56 Q HA 0.071 4.413 4.340 0.003 0.000 0.219 56 Q C 1.156 177.054 176.000 -0.170 0.000 0.895 56 Q CA 0.635 56.335 55.803 -0.171 0.000 0.929 56 Q CB 0.709 29.361 28.738 -0.143 0.000 1.077 56 Q HN 0.414 nan 8.270 nan 0.000 0.532 57 G N 1.288 109.943 108.800 -0.242 0.000 2.171 57 G HA2 -0.221 3.741 3.960 0.003 0.000 0.238 57 G HA3 -0.221 3.741 3.960 0.003 0.000 0.238 57 G C -0.151 174.614 174.900 -0.225 0.000 1.039 57 G CA 0.638 45.609 45.100 -0.215 0.000 0.759 57 G HN 0.359 nan 8.290 nan 0.000 0.501 58 T N -1.464 112.882 114.554 -0.347 0.000 2.952 58 T HA 0.540 4.891 4.350 0.003 0.000 0.305 58 T C -0.643 173.851 174.700 -0.344 0.000 1.064 58 T CA -0.509 61.447 62.100 -0.240 0.000 1.008 58 T CB 0.891 69.705 68.868 -0.090 0.000 1.078 58 T HN 0.399 nan 8.240 nan 0.000 0.459 59 W N 4.533 125.856 121.300 0.038 0.000 2.159 59 W HA 0.406 5.069 4.660 0.004 0.000 0.375 59 W C 0.699 177.245 176.519 0.044 0.000 0.794 59 W CA -0.804 56.564 57.345 0.038 0.000 2.716 59 W CB 0.554 30.034 29.460 0.034 0.000 1.583 59 W HN 0.482 nan 8.180 nan 0.000 0.702 60 N N 1.302 120.146 118.700 0.241 0.000 2.442 60 N HA 0.200 4.942 4.740 0.003 0.000 0.274 60 N C -2.122 173.494 175.510 0.176 0.000 1.002 60 N CA -1.774 51.389 53.050 0.188 0.000 0.910 60 N CB 2.389 40.961 38.487 0.141 0.000 1.244 60 N HN -0.170 nan 8.380 nan 0.000 0.492 61 P HA -0.131 nan 4.420 nan 0.000 0.218 61 P C 0.994 178.410 177.300 0.195 0.000 1.146 61 P CA 1.234 64.430 63.100 0.160 0.000 0.813 61 P CB 0.396 32.175 31.700 0.132 0.000 0.778 62 Q N -1.619 118.327 119.800 0.243 0.000 2.297 62 Q HA -0.009 4.333 4.340 0.003 0.000 0.204 62 Q C 1.429 177.634 176.000 0.343 0.000 0.962 62 Q CA 1.028 57.060 55.803 0.382 0.000 0.879 62 Q CB -0.323 28.601 28.738 0.310 0.000 0.947 62 Q HN 0.323 nan 8.270 nan 0.000 0.462 63 L N -0.498 120.853 121.223 0.213 0.000 2.609 63 L HA 0.230 4.571 4.340 0.003 0.000 0.230 63 L C 0.663 177.613 176.870 0.133 0.000 1.064 63 L CA 0.038 54.977 54.840 0.166 0.000 0.873 63 L CB 0.151 42.274 42.059 0.107 0.000 1.139 63 L HN 0.027 nan 8.230 nan 0.000 0.490 64 I N 0.166 120.804 120.570 0.112 0.000 2.742 64 I HA -0.003 4.168 4.170 0.003 0.000 0.287 64 I C 0.500 176.660 176.117 0.072 0.000 1.186 64 I CA 0.708 62.049 61.300 0.068 0.000 1.417 64 I CB 0.036 38.079 38.000 0.071 0.000 1.377 64 I HN 0.086 nan 8.210 nan 0.000 0.556 65 S N 5.842 121.571 115.700 0.048 0.000 2.614 65 S HA 0.494 4.966 4.470 0.003 0.000 0.275 65 S C -0.849 173.717 174.600 -0.056 0.000 1.161 65 S CA -0.646 57.535 58.200 -0.032 0.000 0.969 65 S CB 1.354 64.515 63.200 -0.064 0.000 1.059 65 S HN 0.272 nan 8.310 nan 0.000 0.482 66 V N 6.562 126.428 119.914 -0.080 0.000 2.294 66 V HA 0.433 4.554 4.120 0.003 0.000 0.272 66 V C -1.010 175.026 176.094 -0.097 0.000 1.027 66 V CA -0.472 61.847 62.300 0.030 0.000 0.823 66 V CB -0.185 31.757 31.823 0.198 0.000 1.030 66 V HN 0.832 nan 8.190 nan 0.000 0.457 67 Y N 6.793 127.056 120.300 -0.062 0.000 2.335 67 Y HA 0.487 5.038 4.550 0.003 0.000 0.323 67 Y C -1.652 173.972 175.900 -0.460 0.000 1.224 67 Y CA -2.438 55.502 58.100 -0.267 0.000 1.241 67 Y CB 0.907 39.263 38.460 -0.173 0.000 1.235 67 Y HN 0.388 nan 8.280 nan 0.000 0.492 68 P HA 0.214 nan 4.420 nan 0.000 0.277 68 P C -2.722 174.367 177.300 -0.352 0.000 1.271 68 P CA -1.887 60.589 63.100 -1.041 0.000 0.795 68 P CB 0.466 31.022 31.700 -1.906 0.000 1.101 69 P HA 0.051 nan 4.420 nan 0.000 0.267 69 P C -0.229 177.130 177.300 0.099 0.000 1.200 69 P CA 0.458 63.579 63.100 0.035 0.000 0.772 69 P CB 0.003 31.753 31.700 0.084 0.000 0.855 70 A N 2.829 125.789 122.820 0.234 0.000 2.386 70 A HA 0.117 4.438 4.320 0.003 0.000 0.248 70 A C 1.608 179.173 177.584 -0.033 0.000 1.082 70 A CA -0.306 51.745 52.037 0.023 0.000 0.789 70 A CB -0.551 18.428 19.000 -0.034 0.000 1.025 70 A HN 0.659 nan 8.150 nan 0.000 0.490 71 L N 0.198 121.327 121.223 -0.156 0.000 2.211 71 L HA -0.285 4.056 4.340 0.003 0.000 0.216 71 L C 2.222 179.009 176.870 -0.138 0.000 1.092 71 L CA 1.825 56.537 54.840 -0.214 0.000 0.767 71 L CB -0.703 41.195 42.059 -0.268 0.000 0.894 71 L HN 0.791 nan 8.230 nan 0.000 0.437 72 E N -0.489 119.605 120.200 -0.175 0.000 2.085 72 E HA -0.219 4.133 4.350 0.003 0.000 0.194 72 E C 1.809 178.294 176.600 -0.192 0.000 0.994 72 E CA 1.386 57.645 56.400 -0.234 0.000 0.801 72 E CB -0.433 29.036 29.700 -0.385 0.000 0.743 72 E HN 0.478 nan 8.360 nan 0.000 0.453 73 Y N 0.483 120.773 120.300 -0.017 0.000 2.680 73 Y HA 0.063 4.615 4.550 0.003 0.000 0.303 73 Y C 1.781 177.712 175.900 0.051 0.000 1.166 73 Y CA 0.625 58.744 58.100 0.031 0.000 1.344 73 Y CB -0.766 37.730 38.460 0.060 0.000 1.002 73 Y HN 0.110 nan 8.280 nan 0.000 0.537 74 G N 0.761 109.625 108.800 0.107 0.000 2.661 74 G HA2 -0.353 3.609 3.960 0.003 0.000 0.327 74 G HA3 -0.353 3.609 3.960 0.003 0.000 0.327 74 G C 0.706 175.615 174.900 0.015 0.000 1.320 74 G CA 0.737 45.859 45.100 0.036 0.000 0.997 74 G HN 0.332 nan 8.290 nan 0.000 0.543 75 L N 2.405 123.610 121.223 -0.030 0.000 2.741 75 L HA 0.422 4.763 4.340 0.003 0.000 0.237 75 L C 1.844 178.936 176.870 0.370 0.000 1.178 75 L CA 0.153 54.920 54.840 -0.122 0.000 0.973 75 L CB -0.476 41.446 42.059 -0.229 0.000 1.255 75 L HN 0.675 nan 8.230 nan 0.000 0.498 76 G N -0.469 108.525 108.800 0.324 0.000 2.525 76 G HA2 0.465 4.426 3.960 0.003 0.000 0.287 76 G HA3 0.465 4.426 3.960 0.003 0.000 0.287 76 G C 0.218 175.294 174.900 0.294 0.000 1.350 76 G CA 0.004 45.277 45.100 0.288 0.000 1.039 76 G HN 0.166 nan 8.290 nan 0.000 0.513 77 G N -1.825 107.067 108.800 0.153 0.000 2.621 77 G HA2 0.668 4.630 3.960 0.003 0.000 0.271 77 G HA3 0.668 4.630 3.960 0.003 0.000 0.271 77 G C -0.359 174.489 174.900 -0.087 0.000 1.236 77 G CA 0.466 45.587 45.100 0.034 0.000 0.958 77 G HN 1.477 nan 8.290 nan 0.000 0.512 78 A N -0.136 122.554 122.820 -0.215 0.000 2.612 78 A HA 0.789 5.111 4.320 0.003 0.000 0.293 78 A C -2.885 174.523 177.584 -0.293 0.000 1.075 78 A CA -1.087 50.645 52.037 -0.508 0.000 0.680 78 A CB 1.532 20.052 19.000 -0.800 0.000 1.279 78 A HN 0.595 nan 8.150 nan 0.000 0.411 79 P HA 0.087 nan 4.420 nan 0.000 0.267 79 P C 0.757 178.008 177.300 -0.081 0.000 1.205 79 P CA -0.131 62.904 63.100 -0.109 0.000 0.765 79 P CB 0.511 32.177 31.700 -0.057 0.000 0.828 80 L N 2.148 123.367 121.223 -0.006 0.000 2.563 80 L HA -0.206 4.136 4.340 0.003 0.000 0.230 80 L C 1.969 178.816 176.870 -0.038 0.000 1.162 80 L CA 2.115 56.981 54.840 0.043 0.000 0.812 80 L CB -1.840 40.340 42.059 0.201 0.000 0.935 80 L HN 0.463 nan 8.230 nan 0.000 0.451 81 A N -0.892 121.884 122.820 -0.072 0.000 2.167 81 A HA 0.061 4.383 4.320 0.003 0.000 0.208 81 A C 1.227 178.768 177.584 -0.071 0.000 1.198 81 A CA 0.052 52.019 52.037 -0.117 0.000 0.863 81 A CB 0.293 19.225 19.000 -0.113 0.000 0.904 81 A HN 0.260 nan 8.150 nan 0.000 0.484 82 K N -0.268 120.094 120.400 -0.064 0.000 2.800 82 K HA 0.437 4.759 4.320 0.003 0.000 0.185 82 K C 0.534 177.066 176.600 -0.114 0.000 1.082 82 K CA 0.173 56.436 56.287 -0.040 0.000 0.978 82 K CB 0.547 33.078 32.500 0.052 0.000 1.364 82 K HN 0.473 nan 8.250 nan 0.000 0.592 83 G N 0.494 109.258 108.800 -0.060 0.000 2.284 83 G HA2 -0.314 3.648 3.960 0.003 0.000 0.230 83 G HA3 -0.314 3.648 3.960 0.003 0.000 0.230 83 G C 1.017 175.914 174.900 -0.006 0.000 1.021 83 G CA 0.086 45.153 45.100 -0.056 0.000 0.619 83 G HN 0.556 nan 8.290 nan 0.000 0.510 84 G N 0.602 109.356 108.800 -0.076 0.000 2.421 84 G HA2 0.068 4.029 3.960 0.003 0.000 0.216 84 G HA3 0.068 4.029 3.960 0.003 0.000 0.216 84 G C 1.760 176.672 174.900 0.020 0.000 1.171 84 G CA 1.676 46.745 45.100 -0.052 0.000 0.775 84 G HN 0.734 nan 8.290 nan 0.000 0.543 85 L N -0.541 120.718 121.223 0.059 0.000 2.012 85 L HA -0.015 4.326 4.340 0.003 0.000 0.210 85 L C 2.469 179.397 176.870 0.095 0.000 1.073 85 L CA 1.839 56.735 54.840 0.093 0.000 0.748 85 L CB -0.778 41.336 42.059 0.092 0.000 0.891 85 L HN 0.536 nan 8.230 nan 0.000 0.431 86 W N -0.008 121.252 121.300 -0.066 0.000 2.338 86 W HA -0.267 4.395 4.660 0.003 0.000 0.304 86 W C 2.646 179.094 176.519 -0.119 0.000 1.212 86 W CA 1.791 59.092 57.345 -0.074 0.000 1.264 86 W CB -0.157 29.198 29.460 -0.175 0.000 1.142 86 W HN 0.211 nan 8.180 nan 0.000 0.512 87 Q N -0.054 119.871 119.800 0.208 0.000 2.181 87 Q HA -0.221 4.121 4.340 0.003 0.000 0.205 87 Q C 2.031 177.849 176.000 -0.303 0.000 0.980 87 Q CA 2.218 57.966 55.803 -0.091 0.000 0.862 87 Q CB -0.289 28.373 28.738 -0.127 0.000 0.905 87 Q HN 0.470 nan 8.270 nan 0.000 0.429 88 I N -0.673 119.781 120.570 -0.193 0.000 2.628 88 I HA -0.159 4.013 4.170 0.003 0.000 0.255 88 I C 1.880 177.855 176.117 -0.237 0.000 1.119 88 I CA 0.392 61.582 61.300 -0.183 0.000 1.448 88 I CB -0.065 37.881 38.000 -0.091 0.000 1.133 88 I HN 0.157 nan 8.210 nan 0.000 0.438 89 I N 0.808 121.238 120.570 -0.234 0.000 2.264 89 I HA -0.282 3.890 4.170 0.003 0.000 0.248 89 I C 2.520 178.380 176.117 -0.428 0.000 1.111 89 I CA 1.460 62.591 61.300 -0.281 0.000 1.382 89 I CB -0.655 37.229 38.000 -0.193 0.000 1.060 89 I HN 0.243 nan 8.210 nan 0.000 0.418 90 T N 1.259 115.477 114.554 -0.560 0.000 2.674 90 T HA -0.132 4.220 4.350 0.003 0.000 0.265 90 T C 1.948 176.390 174.700 -0.430 0.000 1.039 90 T CA 1.458 63.197 62.100 -0.603 0.000 1.150 90 T CB -0.267 67.954 68.868 -1.078 0.000 0.864 90 T HN 0.244 nan 8.240 nan 0.000 0.427 91 I N 0.837 121.168 120.570 -0.399 0.000 2.264 91 I HA -0.229 3.943 4.170 0.003 0.000 0.248 91 I C 2.578 178.483 176.117 -0.352 0.000 1.111 91 I CA 0.895 62.010 61.300 -0.309 0.000 1.382 91 I CB -0.449 37.421 38.000 -0.217 0.000 1.060 91 I HN 0.374 nan 8.210 nan 0.000 0.418 92 C N 0.490 119.594 119.300 -0.327 0.000 2.440 92 C HA -0.045 4.416 4.460 0.003 0.000 0.278 92 C C 3.165 177.810 174.990 -0.576 0.000 1.295 92 C CA 0.727 59.563 59.018 -0.304 0.000 1.738 92 C CB -1.181 26.424 27.740 -0.226 0.000 1.987 92 C HN 0.593 nan 8.230 nan 0.000 0.492 93 A N 0.664 123.073 122.820 -0.686 0.000 1.873 93 A HA -0.153 4.169 4.320 0.003 0.000 0.215 93 A C 2.201 178.985 177.584 -1.333 0.000 1.186 93 A CA 2.465 53.800 52.037 -1.170 0.000 0.616 93 A CB -1.199 17.127 19.000 -1.123 0.000 0.823 93 A HN 0.531 nan 8.150 nan 0.000 0.442 94 T N -0.067 114.082 114.554 -0.675 0.000 2.635 94 T HA -0.115 4.237 4.350 0.003 0.000 0.267 94 T C 1.961 176.367 174.700 -0.490 0.000 1.040 94 T CA 1.732 63.624 62.100 -0.346 0.000 1.156 94 T CB -0.770 67.980 68.868 -0.198 0.000 0.863 94 T HN 0.596 nan 8.240 nan 0.000 0.430 95 G N 0.846 109.150 108.800 -0.827 0.000 2.422 95 G HA2 -0.014 3.947 3.960 0.003 0.000 0.218 95 G HA3 -0.014 3.947 3.960 0.003 0.000 0.218 95 G C 1.813 176.171 174.900 -0.902 0.000 1.146 95 G CA 0.907 45.210 45.100 -1.327 0.000 0.769 95 G HN 0.596 nan 8.290 nan 0.000 0.547 96 A N 0.442 122.829 122.820 -0.721 0.000 1.898 96 A HA 0.181 4.503 4.320 0.003 0.000 0.216 96 A C 2.129 179.718 177.584 0.009 0.000 1.181 96 A CA 1.321 53.212 52.037 -0.244 0.000 0.620 96 A CB -0.432 18.348 19.000 -0.366 0.000 0.819 96 A HN 0.233 nan 8.150 nan 0.000 0.442 97 F N 0.044 119.939 119.950 -0.092 0.000 2.060 97 F HA -0.093 4.435 4.527 0.002 0.000 0.295 97 F C 2.579 178.409 175.800 0.052 0.000 1.120 97 F CA 0.758 58.769 58.000 0.019 0.000 1.205 97 F CB -1.409 37.488 39.000 -0.171 0.000 0.986 97 F HN 0.004 nan 8.300 nan 0.000 0.470 98 V N -0.163 119.807 119.914 0.094 0.000 2.278 98 V HA -0.346 3.775 4.120 0.003 0.000 0.251 98 V C 2.438 178.551 176.094 0.033 0.000 1.062 98 V CA 2.308 64.606 62.300 -0.002 0.000 1.038 98 V CB -1.190 30.592 31.823 -0.068 0.000 0.646 98 V HN 0.329 nan 8.190 nan 0.000 0.447 99 S N -1.634 114.123 115.700 0.094 0.000 2.382 99 S HA -0.234 4.237 4.470 0.003 0.000 0.228 99 S C 1.598 176.333 174.600 0.224 0.000 1.027 99 S CA 1.604 59.910 58.200 0.176 0.000 0.991 99 S CB -0.424 62.980 63.200 0.340 0.000 0.823 99 S HN 0.780 nan 8.310 nan 0.000 0.469 100 W N 2.387 123.792 121.300 0.175 0.000 2.363 100 W HA -0.136 4.525 4.660 0.002 0.000 0.296 100 W C 2.412 179.081 176.519 0.250 0.000 1.212 100 W CA 1.280 58.769 57.345 0.240 0.000 1.260 100 W CB -0.535 29.128 29.460 0.337 0.000 1.131 100 W HN 0.348 nan 8.180 nan 0.000 0.530 101 A N 0.724 123.833 122.820 0.481 0.000 1.845 101 A HA -0.218 4.103 4.320 0.003 0.000 0.215 101 A C 1.913 179.524 177.584 0.046 0.000 1.195 101 A CA 1.778 54.011 52.037 0.326 0.000 0.616 101 A CB -1.226 17.851 19.000 0.129 0.000 0.832 101 A HN 0.186 nan 8.150 nan 0.000 0.443 102 L N -0.166 120.948 121.223 -0.182 0.000 2.079 102 L HA -0.153 4.188 4.340 0.003 0.000 0.210 102 L C 2.544 179.276 176.870 -0.230 0.000 1.081 102 L CA 2.227 56.783 54.840 -0.474 0.000 0.752 102 L CB -1.437 39.725 42.059 -1.495 0.000 0.896 102 L HN 0.597 nan 8.230 nan 0.000 0.433 103 R N 0.276 120.725 120.500 -0.086 0.000 2.081 103 R HA -0.174 4.168 4.340 0.003 0.000 0.235 103 R C 2.089 178.382 176.300 -0.012 0.000 1.131 103 R CA 1.503 57.632 56.100 0.049 0.000 0.960 103 R CB -0.005 30.249 30.300 -0.077 0.000 0.856 103 R HN 0.446 nan 8.270 nan 0.000 0.436 104 E N -0.179 119.979 120.200 -0.070 0.000 2.110 104 E HA -0.156 4.196 4.350 0.003 0.000 0.193 104 E C 2.045 178.692 176.600 0.078 0.000 0.988 104 E CA 1.411 57.804 56.400 -0.012 0.000 0.804 104 E CB 0.009 29.739 29.700 0.051 0.000 0.745 104 E HN 0.162 nan 8.360 nan 0.000 0.458 105 V N 1.939 121.901 119.914 0.080 0.000 2.252 105 V HA -0.309 3.813 4.120 0.003 0.000 0.249 105 V C 2.115 178.308 176.094 0.165 0.000 1.056 105 V CA 2.114 64.486 62.300 0.118 0.000 1.022 105 V CB -0.503 31.291 31.823 -0.050 0.000 0.641 105 V HN 0.273 nan 8.190 nan 0.000 0.445 106 E N -0.210 120.061 120.200 0.119 0.000 2.051 106 E HA -0.196 4.156 4.350 0.003 0.000 0.192 106 E C 2.173 178.766 176.600 -0.011 0.000 0.991 106 E CA 1.562 58.030 56.400 0.114 0.000 0.799 106 E CB -0.264 29.558 29.700 0.204 0.000 0.748 106 E HN 0.554 nan 8.360 nan 0.000 0.449 107 I N 0.969 121.494 120.570 -0.074 0.000 2.315 107 I HA -0.339 3.832 4.170 0.003 0.000 0.251 107 I C 2.422 178.511 176.117 -0.046 0.000 1.125 107 I CA 0.633 61.833 61.300 -0.166 0.000 1.392 107 I CB -0.304 37.636 38.000 -0.100 0.000 1.065 107 I HN 0.265 nan 8.210 nan 0.000 0.424 108 C N 0.731 120.062 119.300 0.053 0.000 2.473 108 C HA -0.106 4.356 4.460 0.003 0.000 0.279 108 C C 2.841 177.856 174.990 0.042 0.000 1.250 108 C CA 0.642 59.694 59.018 0.058 0.000 1.713 108 C CB -1.040 26.805 27.740 0.174 0.000 2.066 108 C HN 0.441 nan 8.230 nan 0.000 0.474 109 R N 1.034 121.642 120.500 0.179 0.000 2.211 109 R HA -0.191 4.151 4.340 0.003 0.000 0.240 109 R C 2.087 178.430 176.300 0.072 0.000 1.144 109 R CA 1.332 57.529 56.100 0.162 0.000 0.992 109 R CB -0.359 30.071 30.300 0.216 0.000 0.869 109 R HN 0.600 nan 8.270 nan 0.000 0.462 110 K N 0.990 121.407 120.400 0.028 0.000 2.262 110 K HA 0.026 4.348 4.320 0.003 0.000 0.200 110 K C 1.545 178.183 176.600 0.064 0.000 1.049 110 K CA 0.505 56.810 56.287 0.030 0.000 0.979 110 K CB 0.318 32.790 32.500 -0.047 0.000 0.773 110 K HN 0.142 nan 8.250 nan 0.000 0.474 111 L N 0.204 121.447 121.223 0.033 0.000 2.607 111 L HA 0.207 4.548 4.340 0.003 0.000 0.228 111 L C 0.756 177.638 176.870 0.020 0.000 1.123 111 L CA 0.324 55.188 54.840 0.039 0.000 0.890 111 L CB 0.357 42.405 42.059 -0.019 0.000 1.103 111 L HN 0.442 nan 8.230 nan 0.000 0.468 112 G N 2.059 110.857 108.800 -0.003 0.000 2.283 112 G HA2 -0.301 3.660 3.960 0.003 0.000 0.280 112 G HA3 -0.301 3.660 3.960 0.003 0.000 0.280 112 G C 0.286 175.136 174.900 -0.084 0.000 1.029 112 G CA 0.936 46.016 45.100 -0.034 0.000 0.840 112 G HN 0.529 nan 8.290 nan 0.000 0.505 113 I N -2.886 117.606 120.570 -0.130 0.000 3.474 113 I HA 0.922 5.094 4.170 0.003 0.000 0.294 113 I C 1.045 177.011 176.117 -0.253 0.000 1.185 113 I CA -0.987 60.231 61.300 -0.136 0.000 1.003 113 I CB 1.030 38.978 38.000 -0.086 0.000 1.327 113 I HN 0.151 nan 8.210 nan 0.000 0.541 114 G N 0.173 108.905 108.800 -0.114 0.000 2.667 114 G HA2 0.207 4.169 3.960 0.003 0.000 0.250 114 G HA3 0.207 4.169 3.960 0.003 0.000 0.250 114 G C -0.789 174.033 174.900 -0.129 0.000 1.212 114 G CA -0.271 44.799 45.100 -0.049 0.000 0.874 114 G HN 0.653 nan 8.290 nan 0.000 0.561 115 Y N -0.299 120.021 120.300 0.035 0.000 2.683 115 Y HA 0.207 4.758 4.550 0.002 0.000 0.297 115 Y C 1.896 177.823 175.900 0.044 0.000 1.147 115 Y CA -0.402 57.712 58.100 0.025 0.000 1.274 115 Y CB -0.232 38.213 38.460 -0.026 0.000 1.143 115 Y HN 0.649 nan 8.280 nan 0.000 0.527 116 H N -0.581 118.606 119.070 0.195 0.000 2.321 116 H HA -0.159 4.399 4.556 0.003 0.000 0.300 116 H C 2.068 177.571 175.328 0.293 0.000 1.087 116 H CA 2.293 58.478 56.048 0.229 0.000 1.319 116 H CB -0.105 29.733 29.762 0.127 0.000 1.379 116 H HN 0.295 nan 8.280 nan 0.000 0.501 117 I N 0.774 121.551 120.570 0.346 0.000 2.069 117 I HA -0.218 3.953 4.170 0.003 0.000 0.237 117 I C -0.403 175.911 176.117 0.328 0.000 1.053 117 I CA 1.259 62.726 61.300 0.278 0.000 1.311 117 I CB -1.340 36.780 38.000 0.201 0.000 1.030 117 I HN 0.291 nan 8.210 nan 0.000 0.398 118 P HA -0.257 nan 4.420 nan 0.000 0.216 118 P C 1.818 179.327 177.300 0.347 0.000 1.150 118 P CA 1.836 65.151 63.100 0.358 0.000 0.843 118 P CB -0.323 31.538 31.700 0.268 0.000 0.787 119 F N 1.499 121.572 119.950 0.204 0.000 2.095 119 F HA -0.138 4.390 4.527 0.002 0.000 0.298 119 F C 2.374 178.362 175.800 0.313 0.000 1.104 119 F CA 1.683 59.798 58.000 0.192 0.000 1.232 119 F CB -1.078 38.005 39.000 0.139 0.000 0.987 119 F HN -0.067 nan 8.300 nan 0.000 0.475 120 A N 0.476 123.419 122.820 0.205 0.000 1.858 120 A HA -0.231 4.091 4.320 0.003 0.000 0.216 120 A C 2.187 179.897 177.584 0.210 0.000 1.190 120 A CA 1.639 53.728 52.037 0.088 0.000 0.617 120 A CB -1.747 17.335 19.000 0.137 0.000 0.827 120 A HN 0.518 nan 8.150 nan 0.000 0.443 121 F N 1.478 121.481 119.950 0.089 0.000 2.115 121 F HA -0.230 4.299 4.527 0.003 0.000 0.300 121 F C 2.522 178.360 175.800 0.063 0.000 1.092 121 F CA 0.997 59.045 58.000 0.080 0.000 1.245 121 F CB -1.044 38.031 39.000 0.124 0.000 0.995 121 F HN 0.288 nan 8.300 nan 0.000 0.481 122 A N 0.156 122.932 122.820 -0.074 0.000 1.940 122 A HA -0.288 4.033 4.320 0.003 0.000 0.221 122 A C 2.220 179.669 177.584 -0.226 0.000 1.190 122 A CA 2.210 54.089 52.037 -0.264 0.000 0.647 122 A CB -1.700 17.156 19.000 -0.240 0.000 0.821 122 A HN 0.418 nan 8.150 nan 0.000 0.457 123 F N -0.031 119.772 119.950 -0.244 0.000 2.134 123 F HA -0.117 4.412 4.527 0.002 0.000 0.299 123 F C 2.817 178.575 175.800 -0.071 0.000 1.097 123 F CA 1.011 58.923 58.000 -0.147 0.000 1.264 123 F CB -0.788 38.127 39.000 -0.142 0.000 1.001 123 F HN 0.275 nan 8.300 nan 0.000 0.479 124 A N 0.556 123.464 122.820 0.147 0.000 1.892 124 A HA -0.209 4.113 4.320 0.003 0.000 0.218 124 A C 2.277 179.851 177.584 -0.018 0.000 1.188 124 A CA 2.058 54.156 52.037 0.102 0.000 0.631 124 A CB -1.200 17.932 19.000 0.220 0.000 0.822 124 A HN 0.403 nan 8.150 nan 0.000 0.447 125 I N -0.475 119.965 120.570 -0.218 0.000 2.179 125 I HA -0.217 3.954 4.170 0.003 0.000 0.242 125 I C 2.011 178.160 176.117 0.054 0.000 1.088 125 I CA 0.782 61.983 61.300 -0.164 0.000 1.357 125 I CB -0.340 37.463 38.000 -0.329 0.000 1.051 125 I HN 0.201 nan 8.210 nan 0.000 0.409 126 L N 0.619 121.848 121.223 0.010 0.000 2.275 126 L HA -0.113 4.228 4.340 0.003 0.000 0.215 126 L C 2.690 179.666 176.870 0.176 0.000 1.119 126 L CA 1.708 56.616 54.840 0.114 0.000 0.790 126 L CB -1.821 40.224 42.059 -0.023 0.000 0.919 126 L HN 0.227 nan 8.230 nan 0.000 0.443 127 A N -0.893 122.016 122.820 0.150 0.000 1.854 127 A HA -0.259 4.063 4.320 0.003 0.000 0.214 127 A C 2.273 179.987 177.584 0.215 0.000 1.192 127 A CA 1.245 53.388 52.037 0.176 0.000 0.611 127 A CB -0.912 18.194 19.000 0.177 0.000 0.832 127 A HN 0.412 nan 8.150 nan 0.000 0.442 128 Y N 0.278 120.638 120.300 0.100 0.000 2.128 128 Y HA -0.189 4.362 4.550 0.003 0.000 0.284 128 Y C 1.809 177.796 175.900 0.145 0.000 1.154 128 Y CA 1.871 60.065 58.100 0.157 0.000 1.149 128 Y CB -0.482 38.043 38.460 0.109 0.000 0.976 128 Y HN 0.166 nan 8.280 nan 0.000 0.505 129 L N 0.181 121.387 121.223 -0.028 0.000 2.349 129 L HA -0.190 4.152 4.340 0.003 0.000 0.220 129 L C 2.293 178.941 176.870 -0.370 0.000 1.130 129 L CA 2.153 56.803 54.840 -0.316 0.000 0.791 129 L CB -1.107 40.809 42.059 -0.238 0.000 0.918 129 L HN 0.331 nan 8.230 nan 0.000 0.444 130 T N -1.313 113.267 114.554 0.043 0.000 2.852 130 T HA -0.031 4.321 4.350 0.003 0.000 0.256 130 T C 1.942 176.735 174.700 0.155 0.000 1.038 130 T CA 0.780 63.029 62.100 0.248 0.000 1.141 130 T CB -0.092 68.949 68.868 0.288 0.000 0.869 130 T HN 0.175 nan 8.240 nan 0.000 0.439 131 L N 0.773 122.083 121.223 0.145 0.000 2.056 131 L HA -0.033 4.309 4.340 0.003 0.000 0.207 131 L C 2.455 179.420 176.870 0.159 0.000 1.078 131 L CA 1.023 55.994 54.840 0.218 0.000 0.749 131 L CB -0.436 41.786 42.059 0.271 0.000 0.901 131 L HN 0.152 nan 8.230 nan 0.000 0.433 132 V N -1.142 118.752 119.914 -0.032 0.000 3.174 132 V HA -0.057 4.064 4.120 0.003 0.000 0.254 132 V C 1.656 177.821 176.094 0.118 0.000 1.120 132 V CA 0.846 63.135 62.300 -0.017 0.000 1.114 132 V CB 0.852 32.408 31.823 -0.444 0.000 0.756 132 V HN 0.307 nan 8.190 nan 0.000 0.467 133 L N -2.088 119.082 121.223 -0.089 0.000 2.919 133 L HA 0.200 4.542 4.340 0.003 0.000 0.169 133 L C 2.280 179.100 176.870 -0.084 0.000 1.228 133 L CA 0.658 55.459 54.840 -0.065 0.000 0.862 133 L CB -0.108 41.687 42.059 -0.440 0.000 1.313 133 L HN 0.193 nan 8.230 nan 0.000 0.526 134 F N 1.036 121.042 119.950 0.092 0.000 2.087 134 F HA -0.253 4.275 4.527 0.003 0.000 0.299 134 F C 2.809 178.630 175.800 0.036 0.000 1.100 134 F CA 1.922 59.952 58.000 0.050 0.000 1.226 134 F CB -0.997 38.023 39.000 0.034 0.000 0.983 134 F HN 0.119 nan 8.300 nan 0.000 0.479 135 R N 0.190 120.827 120.500 0.228 0.000 2.062 135 R HA -0.100 4.242 4.340 0.003 0.000 0.231 135 R C -0.486 175.877 176.300 0.104 0.000 1.136 135 R CA 1.465 57.660 56.100 0.158 0.000 0.948 135 R CB -1.427 28.985 30.300 0.187 0.000 0.845 135 R HN 0.141 nan 8.270 nan 0.000 0.430 136 P HA -0.172 nan 4.420 nan 0.000 0.215 136 P C 1.330 178.556 177.300 -0.124 0.000 1.157 136 P CA 1.247 64.395 63.100 0.081 0.000 0.874 136 P CB 0.028 31.793 31.700 0.108 0.000 0.790 137 V N -1.165 118.619 119.914 -0.218 0.000 2.295 137 V HA -0.260 3.861 4.120 0.003 0.000 0.246 137 V C 2.423 178.471 176.094 -0.078 0.000 1.049 137 V CA 1.876 64.026 62.300 -0.249 0.000 1.024 137 V CB -1.062 30.679 31.823 -0.137 0.000 0.648 137 V HN 0.111 nan 8.190 nan 0.000 0.447 138 M N -1.293 118.310 119.600 0.005 0.000 2.159 138 M HA -0.206 4.276 4.480 0.003 0.000 0.263 138 M C 2.143 178.451 176.300 0.013 0.000 1.063 138 M CA 1.944 57.260 55.300 0.027 0.000 1.110 138 M CB -0.288 32.345 32.600 0.055 0.000 1.374 138 M HN 0.302 nan 8.290 nan 0.000 0.411 139 M N -1.353 118.244 119.600 -0.005 0.000 2.506 139 M HA 0.082 4.564 4.480 0.003 0.000 0.260 139 M C 1.213 177.571 176.300 0.096 0.000 1.104 139 M CA 0.990 56.265 55.300 -0.040 0.000 1.112 139 M CB 0.240 32.620 32.600 -0.365 0.000 1.401 139 M HN 0.553 nan 8.290 nan 0.000 0.473 140 G N 0.767 109.606 108.800 0.065 0.000 2.148 140 G HA2 -0.025 3.937 3.960 0.003 0.000 0.203 140 G HA3 -0.025 3.937 3.960 0.003 0.000 0.203 140 G C -0.077 174.812 174.900 -0.018 0.000 0.993 140 G CA -0.143 44.973 45.100 0.027 0.000 0.661 140 G HN 0.767 nan 8.290 nan 0.000 0.518 141 A N -1.492 121.315 122.820 -0.022 0.000 2.547 141 A HA 0.568 4.890 4.320 0.003 0.000 0.298 141 A C 0.184 177.666 177.584 -0.171 0.000 1.062 141 A CA 0.162 52.102 52.037 -0.162 0.000 0.748 141 A CB -0.039 18.860 19.000 -0.169 0.000 1.288 141 A HN 0.720 nan 8.150 nan 0.000 0.396 142 W N 1.903 123.209 121.300 0.010 0.000 2.480 142 W HA 0.025 4.687 4.660 0.003 0.000 0.257 142 W C 1.989 178.343 176.519 -0.275 0.000 1.235 142 W CA 1.166 58.465 57.345 -0.076 0.000 1.218 142 W CB 0.274 29.703 29.460 -0.052 0.000 1.131 142 W HN 0.925 nan 8.180 nan 0.000 0.606 143 G N -0.663 108.082 108.800 -0.092 0.000 2.471 143 G HA2 -0.279 3.683 3.960 0.003 0.000 0.219 143 G HA3 -0.279 3.683 3.960 0.003 0.000 0.219 143 G C 0.872 175.678 174.900 -0.156 0.000 1.125 143 G CA 0.536 45.505 45.100 -0.217 0.000 0.775 143 G HN 0.292 nan 8.290 nan 0.000 0.548 144 Y N 1.137 121.478 120.300 0.068 0.000 2.583 144 Y HA 0.450 5.002 4.550 0.002 0.000 0.293 144 Y C 2.029 178.098 175.900 0.282 0.000 1.157 144 Y CA -0.669 57.554 58.100 0.205 0.000 1.315 144 Y CB -0.350 38.216 38.460 0.177 0.000 1.021 144 Y HN 0.255 nan 8.280 nan 0.000 0.536 145 A N 0.529 123.443 122.820 0.156 0.000 2.280 145 A HA 0.442 4.763 4.320 0.003 0.000 0.268 145 A C -0.231 177.116 177.584 -0.394 0.000 1.111 145 A CA -0.479 51.541 52.037 -0.029 0.000 0.814 145 A CB -0.241 18.710 19.000 -0.082 0.000 1.093 145 A HN 0.275 nan 8.150 nan 0.000 0.498 146 F N -0.622 118.807 119.950 -0.867 0.000 2.432 146 F HA 0.746 5.274 4.527 0.002 0.000 0.329 146 F C -2.500 172.925 175.800 -0.626 0.000 1.076 146 F CA -3.268 53.954 58.000 -1.297 0.000 1.018 146 F CB 0.664 38.622 39.000 -1.736 0.000 1.201 146 F HN 0.300 nan 8.300 nan 0.000 0.489 147 P HA 0.076 nan 4.420 nan 0.000 0.277 147 P C -1.554 175.579 177.300 -0.279 0.000 1.240 147 P CA -0.079 62.704 63.100 -0.528 0.000 0.798 147 P CB 0.649 31.923 31.700 -0.711 0.000 0.979 148 Y N 0.810 121.044 120.300 -0.109 0.000 2.751 148 Y HA 0.556 5.108 4.550 0.003 0.000 0.333 148 Y C 1.231 177.085 175.900 -0.076 0.000 1.122 148 Y CA -0.335 57.724 58.100 -0.070 0.000 1.367 148 Y CB 0.126 38.534 38.460 -0.086 0.000 1.242 148 Y HN 0.453 nan 8.280 nan 0.000 0.505 149 G N 1.501 110.364 108.800 0.105 0.000 2.753 149 G HA2 0.347 4.309 3.960 0.003 0.000 0.295 149 G HA3 0.347 4.309 3.960 0.003 0.000 0.295 149 G C 0.411 175.412 174.900 0.169 0.000 1.437 149 G CA -0.735 44.429 45.100 0.107 0.000 1.094 149 G HN 0.504 nan 8.290 nan 0.000 0.540 150 I N -0.203 120.410 120.570 0.071 0.000 2.290 150 I HA -0.239 3.932 4.170 0.003 0.000 0.253 150 I C 1.623 177.604 176.117 -0.227 0.000 1.112 150 I CA 1.937 63.181 61.300 -0.093 0.000 1.377 150 I CB 0.033 37.901 38.000 -0.219 0.000 1.060 150 I HN 0.648 nan 8.210 nan 0.000 0.428 151 W N -0.705 120.747 121.300 0.254 0.000 2.904 151 W HA 0.019 4.680 4.660 0.002 0.000 0.265 151 W C 2.735 179.371 176.519 0.194 0.000 1.138 151 W CA 0.637 58.092 57.345 0.182 0.000 1.455 151 W CB -0.549 28.987 29.460 0.126 0.000 0.924 151 W HN -0.009 nan 8.180 nan 0.000 0.619 152 T N -1.382 113.416 114.554 0.406 0.000 2.788 152 T HA -0.307 4.044 4.350 0.003 0.000 0.268 152 T C 1.667 176.584 174.700 0.361 0.000 1.044 152 T CA 1.853 64.148 62.100 0.324 0.000 1.139 152 T CB -0.827 68.130 68.868 0.149 0.000 0.867 152 T HN 0.350 nan 8.240 nan 0.000 0.454 153 H N 1.413 120.619 119.070 0.226 0.000 2.495 153 H HA 0.187 4.744 4.556 0.002 0.000 0.287 153 H C 2.065 177.561 175.328 0.280 0.000 1.033 153 H CA 0.507 56.731 56.048 0.294 0.000 1.307 153 H CB -0.627 29.313 29.762 0.296 0.000 1.401 153 H HN 0.342 nan 8.280 nan 0.000 0.555 154 L N 0.754 121.879 121.223 -0.163 0.000 2.072 154 L HA -0.115 4.226 4.340 0.003 0.000 0.205 154 L C 2.077 179.003 176.870 0.093 0.000 1.079 154 L CA 1.356 56.114 54.840 -0.137 0.000 0.752 154 L CB -0.346 41.686 42.059 -0.045 0.000 0.906 154 L HN 0.187 nan 8.230 nan 0.000 0.436 155 D N -0.548 119.971 120.400 0.199 0.000 2.117 155 D HA -0.248 4.393 4.640 0.003 0.000 0.197 155 D C 1.778 178.205 176.300 0.212 0.000 0.987 155 D CA 1.232 55.356 54.000 0.207 0.000 0.829 155 D CB -0.243 40.702 40.800 0.242 0.000 0.961 155 D HN 0.425 nan 8.370 nan 0.000 0.460 156 W N 1.988 123.365 121.300 0.129 0.000 2.338 156 W HA -0.244 4.417 4.660 0.003 0.000 0.304 156 W C 2.060 178.617 176.519 0.063 0.000 1.212 156 W CA 1.377 58.804 57.345 0.137 0.000 1.264 156 W CB -0.350 29.238 29.460 0.213 0.000 1.142 156 W HN -0.244 nan 8.180 nan 0.000 0.512 157 V N 0.344 120.352 119.914 0.158 0.000 2.233 157 V HA -0.374 3.748 4.120 0.003 0.000 0.247 157 V C 2.550 178.470 176.094 -0.291 0.000 1.050 157 V CA 2.321 64.539 62.300 -0.137 0.000 1.010 157 V CB -1.698 30.124 31.823 -0.001 0.000 0.637 157 V HN 0.377 nan 8.190 nan 0.000 0.444 158 S N 0.432 116.062 115.700 -0.115 0.000 2.359 158 S HA -0.277 4.194 4.470 0.003 0.000 0.223 158 S C 1.941 176.513 174.600 -0.046 0.000 1.039 158 S CA 2.257 60.417 58.200 -0.066 0.000 1.042 158 S CB -0.567 62.698 63.200 0.109 0.000 0.915 158 S HN 0.684 nan 8.310 nan 0.000 0.439 159 N N 0.602 119.275 118.700 -0.045 0.000 2.084 159 N HA -0.068 4.674 4.740 0.003 0.000 0.190 159 N C 1.902 177.303 175.510 -0.182 0.000 1.030 159 N CA 1.899 54.921 53.050 -0.047 0.000 0.849 159 N CB -1.327 37.144 38.487 -0.027 0.000 1.012 159 N HN 0.460 nan 8.380 nan 0.000 0.423 160 T N 0.508 114.787 114.554 -0.458 0.000 2.788 160 T HA -0.080 4.271 4.350 0.003 0.000 0.268 160 T C 1.921 176.420 174.700 -0.334 0.000 1.044 160 T CA 1.427 63.220 62.100 -0.511 0.000 1.139 160 T CB -0.657 67.505 68.868 -1.177 0.000 0.867 160 T HN 0.412 nan 8.240 nan 0.000 0.454 161 G N 0.220 108.714 108.800 -0.510 0.000 2.453 161 G HA2 -0.197 3.765 3.960 0.003 0.000 0.215 161 G HA3 -0.197 3.765 3.960 0.003 0.000 0.215 161 G C 1.138 175.969 174.900 -0.116 0.000 1.201 161 G CA 0.418 45.174 45.100 -0.574 0.000 0.784 161 G HN 0.452 nan 8.290 nan 0.000 0.545 162 Y N 1.805 122.082 120.300 -0.039 0.000 2.569 162 Y HA -0.040 4.511 4.550 0.002 0.000 0.293 162 Y C 3.141 179.039 175.900 -0.003 0.000 1.144 162 Y CA 1.104 59.218 58.100 0.022 0.000 1.321 162 Y CB -0.683 37.769 38.460 -0.014 0.000 0.982 162 Y HN 0.129 nan 8.280 nan 0.000 0.558 163 T N -1.365 113.213 114.554 0.042 0.000 2.881 163 T HA -0.198 4.154 4.350 0.003 0.000 0.270 163 T C 0.519 174.974 174.700 -0.409 0.000 1.068 163 T CA 1.368 63.323 62.100 -0.242 0.000 1.131 163 T CB -0.368 68.221 68.868 -0.464 0.000 0.871 163 T HN 0.366 nan 8.240 nan 0.000 0.479 164 Y N 0.677 121.115 120.300 0.230 0.000 2.720 164 Y HA 0.483 5.035 4.550 0.002 0.000 0.277 164 Y C 1.539 177.662 175.900 0.372 0.000 1.144 164 Y CA -0.384 57.904 58.100 0.314 0.000 1.221 164 Y CB -0.084 38.657 38.460 0.469 0.000 1.163 164 Y HN 0.306 nan 8.280 nan 0.000 0.537 165 G N 1.007 110.032 108.800 0.374 0.000 2.498 165 G HA2 -0.326 3.636 3.960 0.003 0.000 0.251 165 G HA3 -0.326 3.636 3.960 0.003 0.000 0.251 165 G C -0.465 174.696 174.900 0.435 0.000 1.170 165 G CA -0.372 44.949 45.100 0.367 0.000 0.944 165 G HN 0.338 nan 8.290 nan 0.000 0.567 166 N N 0.977 119.928 118.700 0.418 0.000 2.430 166 N HA 0.361 5.102 4.740 0.003 0.000 0.265 166 N C 0.764 176.473 175.510 0.332 0.000 1.100 166 N CA -0.347 52.896 53.050 0.322 0.000 0.961 166 N CB 0.498 39.235 38.487 0.416 0.000 1.075 166 N HN 0.416 nan 8.380 nan 0.000 0.478 167 F N 3.281 123.163 119.950 -0.115 0.000 2.699 167 F HA 0.036 4.564 4.527 0.003 0.000 0.298 167 F C 1.636 177.244 175.800 -0.320 0.000 1.154 167 F CA 0.739 58.627 58.000 -0.187 0.000 1.457 167 F CB -0.112 38.649 39.000 -0.400 0.000 1.106 167 F HN 0.736 nan 8.300 nan 0.000 0.585 168 H N -2.728 116.250 119.070 -0.153 0.000 2.456 168 H HA -0.199 4.359 4.556 0.002 0.000 0.296 168 H C 1.407 176.524 175.328 -0.351 0.000 1.079 168 H CA 1.325 57.233 56.048 -0.234 0.000 1.322 168 H CB -0.126 29.484 29.762 -0.254 0.000 1.388 168 H HN 0.252 nan 8.280 nan 0.000 0.538 169 Y N 0.574 120.895 120.300 0.036 0.000 2.571 169 Y HA -0.095 4.456 4.550 0.003 0.000 0.294 169 Y C 1.224 177.103 175.900 -0.034 0.000 1.141 169 Y CA 0.086 58.286 58.100 0.166 0.000 1.308 169 Y CB -0.113 38.560 38.460 0.354 0.000 1.002 169 Y HN 0.169 nan 8.280 nan 0.000 0.551 170 N N 2.633 120.891 118.700 -0.737 0.000 2.427 170 N HA -0.028 4.714 4.740 0.003 0.000 0.269 170 N C -1.705 173.230 175.510 -0.959 0.000 1.235 170 N CA -1.375 50.596 53.050 -1.798 0.000 0.934 170 N CB 0.931 38.014 38.487 -2.340 0.000 1.121 170 N HN 0.065 nan 8.380 nan 0.000 0.480 171 P HA -0.225 nan 4.420 nan 0.000 0.215 171 P C 0.869 177.917 177.300 -0.420 0.000 1.163 171 P CA 1.714 64.486 63.100 -0.548 0.000 0.894 171 P CB 0.058 31.149 31.700 -1.015 0.000 0.791 172 A N -0.557 121.956 122.820 -0.512 0.000 2.024 172 A HA -0.236 4.086 4.320 0.003 0.000 0.220 172 A C 2.442 179.935 177.584 -0.152 0.000 1.164 172 A CA 1.568 53.475 52.037 -0.216 0.000 0.643 172 A CB -1.896 17.009 19.000 -0.159 0.000 0.806 172 A HN 0.293 nan 8.150 nan 0.000 0.451 173 H N -0.706 118.135 119.070 -0.383 0.000 2.395 173 H HA 0.014 4.571 4.556 0.003 0.000 0.299 173 H C 1.945 177.155 175.328 -0.198 0.000 1.070 173 H CA 1.746 57.637 56.048 -0.261 0.000 1.356 173 H CB -0.084 29.413 29.762 -0.442 0.000 1.401 173 H HN 0.495 nan 8.280 nan 0.000 0.524 174 M N -0.043 119.466 119.600 -0.152 0.000 2.077 174 M HA -0.148 4.333 4.480 0.003 0.000 0.261 174 M C 2.588 178.738 176.300 -0.251 0.000 1.070 174 M CA 1.417 56.609 55.300 -0.179 0.000 1.125 174 M CB -0.186 32.350 32.600 -0.106 0.000 1.339 174 M HN 0.179 nan 8.290 nan 0.000 0.409 175 I N 0.260 120.672 120.570 -0.263 0.000 2.127 175 I HA -0.310 3.862 4.170 0.003 0.000 0.241 175 I C 2.727 178.712 176.117 -0.220 0.000 1.075 175 I CA 1.440 62.515 61.300 -0.375 0.000 1.334 175 I CB -0.649 36.990 38.000 -0.602 0.000 1.040 175 I HN 0.291 nan 8.210 nan 0.000 0.405 176 A N 0.895 123.671 122.820 -0.072 0.000 1.908 176 A HA -0.207 4.114 4.320 0.003 0.000 0.218 176 A C 2.311 179.925 177.584 0.051 0.000 1.181 176 A CA 1.670 53.775 52.037 0.115 0.000 0.627 176 A CB -0.866 18.209 19.000 0.125 0.000 0.818 176 A HN 0.414 nan 8.150 nan 0.000 0.445 177 I N -0.296 120.148 120.570 -0.210 0.000 2.179 177 I HA -0.234 3.938 4.170 0.003 0.000 0.242 177 I C 2.723 178.499 176.117 -0.568 0.000 1.088 177 I CA 1.389 62.421 61.300 -0.448 0.000 1.357 177 I CB -0.360 37.265 38.000 -0.625 0.000 1.051 177 I HN 0.266 nan 8.210 nan 0.000 0.409 178 S N 0.945 116.384 115.700 -0.435 0.000 2.368 178 S HA -0.224 4.248 4.470 0.003 0.000 0.226 178 S C 1.853 176.267 174.600 -0.311 0.000 1.044 178 S CA 1.736 59.699 58.200 -0.394 0.000 1.062 178 S CB -0.586 62.319 63.200 -0.492 0.000 0.931 178 S HN 0.259 nan 8.310 nan 0.000 0.440 179 F N 0.615 120.455 119.950 -0.183 0.000 2.126 179 F HA -0.034 4.494 4.527 0.002 0.000 0.299 179 F C 2.003 177.720 175.800 -0.138 0.000 1.096 179 F CA 0.703 58.606 58.000 -0.162 0.000 1.255 179 F CB -0.806 38.068 39.000 -0.210 0.000 0.997 179 F HN 0.108 nan 8.300 nan 0.000 0.479 180 F N -0.896 119.070 119.950 0.027 0.000 2.134 180 F HA -0.216 4.312 4.527 0.002 0.000 0.299 180 F C 2.243 178.133 175.800 0.151 0.000 1.097 180 F CA 1.255 59.267 58.000 0.021 0.000 1.264 180 F CB -0.927 38.011 39.000 -0.104 0.000 1.001 180 F HN -0.133 nan 8.300 nan 0.000 0.479 181 F N 0.046 120.110 119.950 0.190 0.000 2.084 181 F HA -0.141 4.387 4.527 0.002 0.000 0.296 181 F C 2.640 178.478 175.800 0.063 0.000 1.111 181 F CA 1.494 59.548 58.000 0.090 0.000 1.224 181 F CB -1.872 37.142 39.000 0.024 0.000 0.991 181 F HN -0.159 nan 8.300 nan 0.000 0.471 182 T N 0.009 114.705 114.554 0.236 0.000 2.737 182 T HA -0.287 4.065 4.350 0.003 0.000 0.269 182 T C 1.776 176.554 174.700 0.130 0.000 1.040 182 T CA 1.833 64.010 62.100 0.128 0.000 1.142 182 T CB -0.610 68.283 68.868 0.042 0.000 0.861 182 T HN 0.215 nan 8.240 nan 0.000 0.456 183 N N 1.048 119.836 118.700 0.148 0.000 2.188 183 N HA -0.007 4.735 4.740 0.003 0.000 0.184 183 N C 1.870 177.457 175.510 0.128 0.000 1.018 183 N CA 1.239 54.359 53.050 0.117 0.000 0.858 183 N CB -0.341 38.201 38.487 0.092 0.000 0.989 183 N HN 0.360 nan 8.380 nan 0.000 0.426 184 A N 0.119 123.043 122.820 0.173 0.000 1.929 184 A HA -0.010 4.312 4.320 0.003 0.000 0.216 184 A C 2.040 179.690 177.584 0.109 0.000 1.176 184 A CA 1.008 53.133 52.037 0.146 0.000 0.628 184 A CB -0.743 18.358 19.000 0.169 0.000 0.816 184 A HN 0.401 nan 8.150 nan 0.000 0.444 185 L N -0.147 121.144 121.223 0.113 0.000 2.056 185 L HA 0.007 4.349 4.340 0.003 0.000 0.207 185 L C 2.497 179.428 176.870 0.101 0.000 1.078 185 L CA 2.212 57.110 54.840 0.096 0.000 0.749 185 L CB -0.980 41.135 42.059 0.094 0.000 0.901 185 L HN 0.301 nan 8.230 nan 0.000 0.433 186 A N -0.567 122.306 122.820 0.089 0.000 1.898 186 A HA -0.157 4.165 4.320 0.003 0.000 0.216 186 A C 2.247 179.878 177.584 0.077 0.000 1.181 186 A CA 1.759 53.834 52.037 0.064 0.000 0.620 186 A CB -0.994 18.026 19.000 0.033 0.000 0.819 186 A HN 0.475 nan 8.150 nan 0.000 0.442 187 L N -0.258 121.015 121.223 0.084 0.000 2.046 187 L HA -0.055 4.286 4.340 0.003 0.000 0.208 187 L C 2.689 179.606 176.870 0.078 0.000 1.077 187 L CA 2.050 56.946 54.840 0.094 0.000 0.747 187 L CB -0.678 41.430 42.059 0.082 0.000 0.896 187 L HN 0.352 nan 8.230 nan 0.000 0.432 188 A N -0.936 121.929 122.820 0.076 0.000 1.877 188 A HA -0.155 4.167 4.320 0.003 0.000 0.216 188 A C 2.131 179.766 177.584 0.086 0.000 1.186 188 A CA 1.751 53.827 52.037 0.065 0.000 0.620 188 A CB -0.828 18.212 19.000 0.067 0.000 0.822 188 A HN 0.379 nan 8.150 nan 0.000 0.443 189 L N -0.629 120.674 121.223 0.133 0.000 1.994 189 L HA -0.157 4.185 4.340 0.003 0.000 0.208 189 L C 2.413 179.373 176.870 0.151 0.000 1.071 189 L CA 2.486 57.451 54.840 0.209 0.000 0.745 189 L CB -1.537 40.678 42.059 0.261 0.000 0.892 189 L HN 0.688 nan 8.230 nan 0.000 0.431 190 H N -0.500 118.555 119.070 -0.025 0.000 2.265 190 H HA -0.143 4.415 4.556 0.003 0.000 0.295 190 H C 2.059 177.362 175.328 -0.041 0.000 1.084 190 H CA 1.956 57.954 56.048 -0.084 0.000 1.261 190 H CB -0.710 28.961 29.762 -0.151 0.000 1.360 190 H HN 0.290 nan 8.280 nan 0.000 0.487 191 G N -0.120 108.522 108.800 -0.263 0.000 2.440 191 G HA2 -0.274 3.688 3.960 0.003 0.000 0.218 191 G HA3 -0.274 3.688 3.960 0.003 0.000 0.218 191 G C 1.957 176.761 174.900 -0.161 0.000 1.154 191 G CA 1.486 46.413 45.100 -0.288 0.000 0.767 191 G HN 0.682 nan 8.290 nan 0.000 0.552 192 A N 0.062 122.843 122.820 -0.065 0.000 1.933 192 A HA 0.109 4.430 4.320 0.003 0.000 0.218 192 A C 2.343 179.896 177.584 -0.053 0.000 1.175 192 A CA 1.609 53.623 52.037 -0.039 0.000 0.628 192 A CB -0.351 18.657 19.000 0.013 0.000 0.814 192 A HN 0.391 nan 8.150 nan 0.000 0.444 193 L N -0.316 120.908 121.223 0.000 0.000 2.044 193 L HA -0.064 4.277 4.340 0.003 0.000 0.205 193 L C 2.447 179.301 176.870 -0.027 0.000 1.075 193 L CA 1.666 56.514 54.840 0.014 0.000 0.747 193 L CB -0.461 41.685 42.059 0.146 0.000 0.903 193 L HN 0.158 nan 8.230 nan 0.000 0.435 194 V N -0.725 119.161 119.914 -0.047 0.000 2.295 194 V HA -0.282 3.840 4.120 0.003 0.000 0.246 194 V C 2.504 178.561 176.094 -0.062 0.000 1.049 194 V CA 1.541 63.814 62.300 -0.045 0.000 1.024 194 V CB -0.595 31.176 31.823 -0.088 0.000 0.648 194 V HN 0.327 nan 8.190 nan 0.000 0.447 195 L N 0.996 122.168 121.223 -0.085 0.000 2.079 195 L HA -0.151 4.190 4.340 0.003 0.000 0.210 195 L C 2.734 179.556 176.870 -0.080 0.000 1.081 195 L CA 2.390 57.184 54.840 -0.076 0.000 0.752 195 L CB -0.995 41.019 42.059 -0.075 0.000 0.896 195 L HN 0.585 nan 8.230 nan 0.000 0.433 196 S N -1.474 114.165 115.700 -0.102 0.000 2.428 196 S HA -0.032 4.440 4.470 0.003 0.000 0.230 196 S C 2.016 176.543 174.600 -0.122 0.000 1.014 196 S CA 0.674 58.793 58.200 -0.135 0.000 0.957 196 S CB -0.326 62.739 63.200 -0.225 0.000 0.784 196 S HN 0.301 nan 8.310 nan 0.000 0.499 197 A N 1.438 124.203 122.820 -0.091 0.000 1.943 197 A HA 0.648 4.969 4.320 0.003 0.000 0.213 197 A C 2.400 179.939 177.584 -0.074 0.000 1.181 197 A CA 0.955 52.945 52.037 -0.078 0.000 0.653 197 A CB -1.117 17.871 19.000 -0.020 0.000 0.833 197 A HN 0.794 nan 8.150 nan 0.000 0.451 198 A N -0.376 122.411 122.820 -0.056 0.000 2.014 198 A HA 0.031 4.352 4.320 0.003 0.000 0.218 198 A C 0.805 178.357 177.584 -0.052 0.000 1.163 198 A CA 0.668 52.678 52.037 -0.046 0.000 0.652 198 A CB -0.131 18.848 19.000 -0.036 0.000 0.808 198 A HN 0.441 nan 8.150 nan 0.000 0.449 199 N N 0.884 119.547 118.700 -0.062 0.000 2.841 199 N HA 0.261 5.002 4.740 0.003 0.000 0.257 199 N C -3.038 172.430 175.510 -0.070 0.000 1.396 199 N CA -0.824 52.191 53.050 -0.058 0.000 0.823 199 N CB 1.617 40.073 38.487 -0.050 0.000 1.162 199 N HN 0.345 nan 8.380 nan 0.000 0.503 200 P HA 0.170 nan 4.420 nan 0.000 0.282 200 P C -0.209 177.053 177.300 -0.063 0.000 1.287 200 P CA -0.326 62.722 63.100 -0.086 0.000 0.792 200 P CB 1.367 33.001 31.700 -0.111 0.000 1.163 201 E N 0.161 120.327 120.200 -0.057 0.000 2.708 201 E HA -0.117 4.235 4.350 0.003 0.000 0.260 201 E C 0.512 177.092 176.600 -0.034 0.000 0.937 201 E CA 0.558 56.935 56.400 -0.039 0.000 0.953 201 E CB 0.089 29.771 29.700 -0.031 0.000 0.915 201 E HN 0.279 nan 8.360 nan 0.000 0.487 202 K N 1.536 121.920 120.400 -0.027 0.000 2.513 202 K HA -0.193 4.128 4.320 0.003 0.000 0.275 202 K C 1.009 177.596 176.600 -0.021 0.000 1.025 202 K CA 1.182 57.455 56.287 -0.023 0.000 1.125 202 K CB -0.094 32.395 32.500 -0.018 0.000 0.843 202 K HN 0.760 nan 8.250 nan 0.000 0.486 203 G N 3.282 112.070 108.800 -0.021 0.000 2.317 203 G HA2 -0.277 3.684 3.960 0.003 0.000 0.227 203 G HA3 -0.277 3.684 3.960 0.003 0.000 0.227 203 G C -0.041 174.846 174.900 -0.021 0.000 1.042 203 G CA 0.235 45.324 45.100 -0.018 0.000 0.623 203 G HN 0.608 nan 8.290 nan 0.000 0.509 204 K N 1.245 121.628 120.400 -0.029 0.000 2.149 204 K HA 0.455 4.777 4.320 0.003 0.000 0.245 204 K C 0.404 176.979 176.600 -0.042 0.000 1.024 204 K CA -0.124 56.141 56.287 -0.036 0.000 0.899 204 K CB 0.518 32.989 32.500 -0.048 0.000 1.038 204 K HN 0.482 nan 8.250 nan 0.000 0.496 205 E N 0.925 121.097 120.200 -0.046 0.000 2.349 205 E HA 0.104 4.455 4.350 0.003 0.000 0.262 205 E C -0.244 176.310 176.600 -0.076 0.000 1.088 205 E CA -0.386 55.986 56.400 -0.045 0.000 0.899 205 E CB 0.734 30.417 29.700 -0.027 0.000 1.044 205 E HN 0.286 nan 8.360 nan 0.000 0.420 206 M N 2.678 122.242 119.600 -0.060 0.000 2.261 206 M HA -0.026 4.456 4.480 0.003 0.000 0.350 206 M C 0.222 176.456 176.300 -0.110 0.000 1.343 206 M CA 0.268 55.525 55.300 -0.072 0.000 1.003 206 M CB 0.084 32.661 32.600 -0.039 0.000 1.848 206 M HN 0.193 nan 8.290 nan 0.000 0.456 207 R N 1.689 122.078 120.500 -0.186 0.000 2.774 207 R HA 0.302 4.643 4.340 0.003 0.000 0.269 207 R C 0.423 176.718 176.300 -0.008 0.000 1.068 207 R CA -0.215 55.678 56.100 -0.344 0.000 1.180 207 R CB -0.467 29.557 30.300 -0.461 0.000 1.077 207 R HN 0.754 nan 8.270 nan 0.000 0.513 208 T N -3.068 111.676 114.554 0.318 0.000 2.937 208 T HA 0.360 4.712 4.350 0.003 0.000 0.283 208 T C -1.903 172.917 174.700 0.201 0.000 1.012 208 T CA -2.024 60.218 62.100 0.236 0.000 0.997 208 T CB 1.764 70.762 68.868 0.217 0.000 1.136 208 T HN 0.110 nan 8.240 nan 0.000 0.551 209 P HA -0.050 nan 4.420 nan 0.000 0.217 209 P C 0.595 177.939 177.300 0.072 0.000 1.148 209 P CA 1.141 64.289 63.100 0.079 0.000 0.828 209 P CB -0.151 31.576 31.700 0.044 0.000 0.783 210 D N -2.314 118.107 120.400 0.035 0.000 2.182 210 D HA -0.185 4.457 4.640 0.003 0.000 0.201 210 D C 1.815 178.080 176.300 -0.058 0.000 0.986 210 D CA 0.953 54.927 54.000 -0.044 0.000 0.847 210 D CB -0.487 40.240 40.800 -0.122 0.000 0.942 210 D HN 0.377 nan 8.370 nan 0.000 0.467 211 H N 0.576 119.679 119.070 0.055 0.000 2.395 211 H HA -0.010 4.547 4.556 0.003 0.000 0.299 211 H C 1.849 177.258 175.328 0.134 0.000 1.070 211 H CA 0.972 57.069 56.048 0.080 0.000 1.356 211 H CB 0.142 29.937 29.762 0.055 0.000 1.401 211 H HN 0.359 nan 8.280 nan 0.000 0.524 212 E N 0.773 121.115 120.200 0.237 0.000 2.031 212 E HA -0.136 4.215 4.350 0.003 0.000 0.193 212 E C 2.064 178.811 176.600 0.245 0.000 0.994 212 E CA 0.552 57.091 56.400 0.233 0.000 0.800 212 E CB 0.060 29.849 29.700 0.149 0.000 0.752 212 E HN 0.402 nan 8.360 nan 0.000 0.447 213 N N 0.400 119.178 118.700 0.129 0.000 2.104 213 N HA -0.119 4.622 4.740 0.003 0.000 0.190 213 N C 1.942 177.517 175.510 0.107 0.000 1.024 213 N CA 1.537 54.632 53.050 0.074 0.000 0.853 213 N CB -0.483 38.007 38.487 0.005 0.000 1.008 213 N HN 0.134 nan 8.380 nan 0.000 0.424 214 T N 1.188 115.806 114.554 0.106 0.000 2.674 214 T HA -0.111 4.240 4.350 0.003 0.000 0.265 214 T C 1.677 176.452 174.700 0.125 0.000 1.039 214 T CA 0.759 62.910 62.100 0.085 0.000 1.150 214 T CB -0.540 68.359 68.868 0.051 0.000 0.864 214 T HN 0.199 nan 8.240 nan 0.000 0.427 215 F N 1.120 121.120 119.950 0.082 0.000 2.091 215 F HA -0.145 4.383 4.527 0.003 0.000 0.299 215 F C 1.788 177.577 175.800 -0.019 0.000 1.103 215 F CA 1.324 59.350 58.000 0.044 0.000 1.228 215 F CB -0.544 38.507 39.000 0.084 0.000 0.984 215 F HN 0.099 nan 8.300 nan 0.000 0.477 216 F N -0.005 119.943 119.950 -0.003 0.000 2.293 216 F HA -0.003 4.526 4.527 0.002 0.000 0.297 216 F C 2.550 178.279 175.800 -0.118 0.000 1.089 216 F CA 1.169 59.105 58.000 -0.106 0.000 1.377 216 F CB -0.456 38.567 39.000 0.039 0.000 1.051 216 F HN -0.186 nan 8.300 nan 0.000 0.511 217 R N 0.407 120.945 120.500 0.064 0.000 2.066 217 R HA -0.132 4.209 4.340 0.003 0.000 0.232 217 R C 1.909 178.180 176.300 -0.049 0.000 1.131 217 R CA 1.656 57.769 56.100 0.021 0.000 0.955 217 R CB -0.527 29.781 30.300 0.012 0.000 0.851 217 R HN 0.048 nan 8.270 nan 0.000 0.432 218 D N -0.105 120.233 120.400 -0.105 0.000 2.092 218 D HA -0.180 4.462 4.640 0.003 0.000 0.193 218 D C 1.699 177.860 176.300 -0.233 0.000 0.994 218 D CA 0.963 54.875 54.000 -0.147 0.000 0.828 218 D CB -0.179 40.530 40.800 -0.152 0.000 0.963 218 D HN 0.099 nan 8.370 nan 0.000 0.450 219 L N 0.030 120.990 121.223 -0.439 0.000 2.093 219 L HA -0.058 4.284 4.340 0.003 0.000 0.208 219 L C 1.544 178.226 176.870 -0.312 0.000 1.085 219 L CA 1.411 55.943 54.840 -0.514 0.000 0.755 219 L CB -0.080 41.357 42.059 -1.035 0.000 0.904 219 L HN -0.040 nan 8.230 nan 0.000 0.435 220 V N -1.167 118.620 119.914 -0.212 0.000 3.485 220 V HA 0.336 4.457 4.120 0.003 0.000 0.280 220 V C 1.282 177.403 176.094 0.044 0.000 1.495 220 V CA 0.685 62.957 62.300 -0.048 0.000 1.018 220 V CB 0.670 32.525 31.823 0.054 0.000 0.818 220 V HN 0.614 nan 8.190 nan 0.000 0.436 221 G N 0.234 109.059 108.800 0.042 0.000 2.141 221 G HA2 -0.292 3.669 3.960 0.003 0.000 0.242 221 G HA3 -0.292 3.669 3.960 0.003 0.000 0.242 221 G C -0.233 174.786 174.900 0.200 0.000 0.982 221 G CA 0.546 45.696 45.100 0.083 0.000 0.662 221 G HN 0.736 nan 8.290 nan 0.000 0.527 222 Y N -0.437 119.902 120.300 0.064 0.000 2.620 222 Y HA 0.606 5.157 4.550 0.003 0.000 0.331 222 Y C -1.128 174.850 175.900 0.130 0.000 1.173 222 Y CA -0.485 57.661 58.100 0.076 0.000 1.076 222 Y CB 1.436 39.932 38.460 0.059 0.000 1.336 222 Y HN 0.669 nan 8.280 nan 0.000 0.459 223 S N 5.448 120.564 115.700 -0.974 0.000 2.677 223 S HA 0.404 4.875 4.470 0.003 0.000 0.283 223 S C -0.081 173.878 174.600 -1.069 0.000 1.159 223 S CA -0.638 57.169 58.200 -0.655 0.000 1.001 223 S CB 0.919 63.959 63.200 -0.267 0.000 1.032 223 S HN 0.842 nan 8.310 nan 0.000 0.487 224 I N 4.063 124.263 120.570 -0.616 0.000 3.111 224 I HA 0.242 4.414 4.170 0.003 0.000 0.272 224 I C 0.908 176.929 176.117 -0.160 0.000 1.268 224 I CA 1.331 62.488 61.300 -0.239 0.000 1.467 224 I CB -0.366 37.666 38.000 0.054 0.000 1.087 224 I HN 1.019 nan 8.210 nan 0.000 0.467 225 G N 0.077 108.763 108.800 -0.190 0.000 2.721 225 G HA2 -0.279 3.683 3.960 0.003 0.000 0.686 225 G HA3 -0.279 3.683 3.960 0.003 0.000 0.686 225 G C 0.361 175.222 174.900 -0.066 0.000 1.236 225 G CA -0.078 44.960 45.100 -0.103 0.000 0.786 225 G HN 0.161 nan 8.290 nan 0.000 0.616 226 T N 0.238 114.779 114.554 -0.021 0.000 2.737 226 T HA -0.177 4.175 4.350 0.003 0.000 0.269 226 T C 2.520 177.284 174.700 0.105 0.000 1.040 226 T CA 2.615 64.740 62.100 0.043 0.000 1.142 226 T CB -0.230 68.672 68.868 0.057 0.000 0.861 226 T HN 1.142 nan 8.240 nan 0.000 0.456 227 L N 0.485 121.727 121.223 0.031 0.000 2.240 227 L HA 0.365 4.707 4.340 0.003 0.000 0.211 227 L C 2.451 179.338 176.870 0.028 0.000 1.106 227 L CA 1.729 56.581 54.840 0.019 0.000 0.793 227 L CB -0.931 41.117 42.059 -0.019 0.000 0.927 227 L HN 0.316 nan 8.230 nan 0.000 0.446 228 G N -0.097 108.703 108.800 0.000 0.000 2.430 228 G HA2 -0.147 3.815 3.960 0.003 0.000 0.216 228 G HA3 -0.147 3.815 3.960 0.003 0.000 0.216 228 G C 1.481 176.343 174.900 -0.064 0.000 1.146 228 G CA 0.931 46.023 45.100 -0.015 0.000 0.793 228 G HN 0.533 nan 8.290 nan 0.000 0.537 229 I N -0.291 120.187 120.570 -0.153 0.000 2.202 229 I HA -0.099 4.073 4.170 0.003 0.000 0.242 229 I C 2.443 178.346 176.117 -0.356 0.000 1.091 229 I CA 1.312 62.416 61.300 -0.327 0.000 1.368 229 I CB -0.761 36.840 38.000 -0.665 0.000 1.058 229 I HN 0.036 nan 8.210 nan 0.000 0.410 230 H N 0.535 119.453 119.070 -0.253 0.000 2.387 230 H HA -0.074 4.483 4.556 0.002 0.000 0.299 230 H C 2.431 177.694 175.328 -0.108 0.000 1.090 230 H CA 1.437 57.376 56.048 -0.181 0.000 1.332 230 H CB -0.204 29.466 29.762 -0.153 0.000 1.386 230 H HN 0.193 nan 8.280 nan 0.000 0.516 231 R N -0.148 120.363 120.500 0.018 0.000 2.092 231 R HA -0.082 4.260 4.340 0.003 0.000 0.231 231 R C 1.971 178.263 176.300 -0.014 0.000 1.119 231 R CA 0.768 56.872 56.100 0.007 0.000 0.970 231 R CB -0.250 30.054 30.300 0.008 0.000 0.864 231 R HN 0.215 nan 8.270 nan 0.000 0.440 232 L N -0.316 120.884 121.223 -0.037 0.000 2.072 232 L HA 0.074 4.415 4.340 0.003 0.000 0.205 232 L C 2.066 178.912 176.870 -0.041 0.000 1.079 232 L CA 2.131 56.953 54.840 -0.031 0.000 0.752 232 L CB -0.991 41.047 42.059 -0.036 0.000 0.906 232 L HN 0.237 nan 8.230 nan 0.000 0.436 233 G N -0.328 108.425 108.800 -0.078 0.000 2.469 233 G HA2 -0.314 3.648 3.960 0.003 0.000 0.219 233 G HA3 -0.314 3.648 3.960 0.003 0.000 0.219 233 G C 1.577 176.453 174.900 -0.041 0.000 1.150 233 G CA 1.169 46.233 45.100 -0.061 0.000 0.763 233 G HN 0.402 nan 8.290 nan 0.000 0.561 234 L N 0.180 121.382 121.223 -0.035 0.000 2.072 234 L HA 0.216 4.557 4.340 0.003 0.000 0.205 234 L C 2.379 179.181 176.870 -0.113 0.000 1.079 234 L CA 1.034 55.846 54.840 -0.047 0.000 0.752 234 L CB -0.356 41.707 42.059 0.008 0.000 0.906 234 L HN 0.166 nan 8.230 nan 0.000 0.436 235 L N -0.821 120.349 121.223 -0.089 0.000 2.131 235 L HA -0.177 4.165 4.340 0.003 0.000 0.210 235 L C 2.287 179.048 176.870 -0.183 0.000 1.092 235 L CA 1.796 56.559 54.840 -0.128 0.000 0.759 235 L CB -0.566 41.459 42.059 -0.057 0.000 0.903 235 L HN 0.371 nan 8.230 nan 0.000 0.435 236 L N -0.894 120.272 121.223 -0.095 0.000 2.044 236 L HA -0.151 4.191 4.340 0.003 0.000 0.205 236 L C 2.588 179.345 176.870 -0.189 0.000 1.075 236 L CA 1.138 55.955 54.840 -0.039 0.000 0.747 236 L CB -0.607 41.494 42.059 0.070 0.000 0.903 236 L HN 0.176 nan 8.230 nan 0.000 0.435 237 S N 0.276 115.866 115.700 -0.183 0.000 2.348 237 S HA -0.153 4.318 4.470 0.003 0.000 0.221 237 S C 1.891 176.293 174.600 -0.331 0.000 1.033 237 S CA 1.215 59.271 58.200 -0.240 0.000 1.010 237 S CB -0.338 62.786 63.200 -0.128 0.000 0.891 237 S HN 0.138 nan 8.310 nan 0.000 0.442 238 L N 1.716 122.705 121.223 -0.390 0.000 2.131 238 L HA -0.009 4.333 4.340 0.003 0.000 0.210 238 L C 2.435 179.043 176.870 -0.437 0.000 1.092 238 L CA 1.397 55.872 54.840 -0.608 0.000 0.759 238 L CB -1.045 40.386 42.059 -1.047 0.000 0.903 238 L HN 0.193 nan 8.230 nan 0.000 0.435 239 S N -0.829 114.595 115.700 -0.460 0.000 2.406 239 S HA -0.062 4.410 4.470 0.003 0.000 0.228 239 S C 2.169 176.574 174.600 -0.325 0.000 1.020 239 S CA 0.845 58.746 58.200 -0.499 0.000 0.965 239 S CB -0.267 62.212 63.200 -1.202 0.000 0.798 239 S HN 0.491 nan 8.310 nan 0.000 0.488 240 A N 1.321 123.885 122.820 -0.427 0.000 1.858 240 A HA -0.041 4.281 4.320 0.003 0.000 0.216 240 A C 2.316 179.746 177.584 -0.257 0.000 1.190 240 A CA 1.551 53.309 52.037 -0.465 0.000 0.617 240 A CB -0.936 17.251 19.000 -1.355 0.000 0.827 240 A HN 0.336 nan 8.150 nan 0.000 0.443 241 V N -0.991 118.790 119.914 -0.221 0.000 2.358 241 V HA -0.213 3.908 4.120 0.003 0.000 0.246 241 V C 2.306 178.461 176.094 0.103 0.000 1.047 241 V CA 1.978 64.307 62.300 0.047 0.000 1.035 241 V CB -1.035 30.842 31.823 0.090 0.000 0.658 241 V HN 0.638 nan 8.190 nan 0.000 0.452 242 F N 0.739 120.680 119.950 -0.015 0.000 2.126 242 F HA -0.209 4.320 4.527 0.002 0.000 0.299 242 F C 1.950 177.641 175.800 -0.183 0.000 1.096 242 F CA 1.752 59.714 58.000 -0.064 0.000 1.255 242 F CB -0.454 38.444 39.000 -0.170 0.000 0.997 242 F HN 0.153 nan 8.300 nan 0.000 0.479 243 F N 0.151 119.982 119.950 -0.198 0.000 2.456 243 F HA -0.061 4.468 4.527 0.002 0.000 0.298 243 F C 2.557 178.264 175.800 -0.155 0.000 1.104 243 F CA 1.143 59.000 58.000 -0.238 0.000 1.435 243 F CB -0.918 38.086 39.000 0.008 0.000 1.078 243 F HN -0.078 nan 8.300 nan 0.000 0.546 244 S N 0.169 115.928 115.700 0.100 0.000 2.343 244 S HA -0.198 4.273 4.470 0.003 0.000 0.219 244 S C 2.460 177.103 174.600 0.071 0.000 1.033 244 S CA 1.198 59.488 58.200 0.150 0.000 1.014 244 S CB -0.812 62.535 63.200 0.245 0.000 0.915 244 S HN 0.359 nan 8.310 nan 0.000 0.435 245 A N 1.227 124.041 122.820 -0.011 0.000 1.917 245 A HA -0.115 4.206 4.320 0.003 0.000 0.219 245 A C 2.157 179.664 177.584 -0.128 0.000 1.182 245 A CA 1.621 53.636 52.037 -0.037 0.000 0.633 245 A CB -0.761 18.198 19.000 -0.068 0.000 0.819 245 A HN 0.418 nan 8.150 nan 0.000 0.448 246 L N 0.447 121.468 121.223 -0.337 0.000 2.056 246 L HA -0.183 4.159 4.340 0.003 0.000 0.207 246 L C 2.740 179.530 176.870 -0.133 0.000 1.078 246 L CA 2.409 57.050 54.840 -0.330 0.000 0.749 246 L CB -0.752 40.968 42.059 -0.565 0.000 0.901 246 L HN 0.671 nan 8.230 nan 0.000 0.433 247 C N -1.005 118.251 119.300 -0.073 0.000 2.422 247 C HA -0.124 4.338 4.460 0.003 0.000 0.279 247 C C 2.445 177.484 174.990 0.081 0.000 1.305 247 C CA 0.656 59.636 59.018 -0.063 0.000 1.757 247 C CB -0.939 26.789 27.740 -0.020 0.000 1.962 247 C HN 0.594 nan 8.230 nan 0.000 0.499 248 M N 0.236 119.922 119.600 0.144 0.000 2.325 248 M HA 0.169 4.651 4.480 0.003 0.000 0.265 248 M C 2.125 178.511 176.300 0.144 0.000 1.094 248 M CA 0.886 56.312 55.300 0.210 0.000 1.161 248 M CB -1.285 31.462 32.600 0.244 0.000 1.358 248 M HN 0.427 nan 8.290 nan 0.000 0.446 249 I N 1.910 122.532 120.570 0.087 0.000 2.423 249 I HA -0.247 3.925 4.170 0.003 0.000 0.254 249 I C 2.037 178.181 176.117 0.045 0.000 1.151 249 I CA 1.295 62.635 61.300 0.067 0.000 1.421 249 I CB -0.291 37.715 38.000 0.010 0.000 1.079 249 I HN 0.337 nan 8.210 nan 0.000 0.431 250 I N -3.700 116.896 120.570 0.044 0.000 3.427 250 I HA 0.105 4.276 4.170 0.003 0.000 0.288 250 I C 0.547 176.708 176.117 0.074 0.000 1.249 250 I CA 0.105 61.434 61.300 0.047 0.000 1.421 250 I CB -0.905 37.124 38.000 0.049 0.000 1.086 250 I HN -0.103 nan 8.210 nan 0.000 0.448 251 T N 2.919 117.544 114.554 0.119 0.000 2.752 251 T HA 0.446 4.797 4.350 0.003 0.000 0.295 251 T C 1.041 175.691 174.700 -0.082 0.000 0.923 251 T CA 0.651 62.763 62.100 0.020 0.000 1.112 251 T CB 0.841 69.765 68.868 0.095 0.000 0.884 251 T HN 0.704 nan 8.240 nan 0.000 0.525 252 G N 2.940 111.677 108.800 -0.104 0.000 2.157 252 G HA2 -0.313 3.648 3.960 0.003 0.000 0.248 252 G HA3 -0.313 3.648 3.960 0.003 0.000 0.248 252 G C 0.846 175.809 174.900 0.105 0.000 0.979 252 G CA 0.898 46.064 45.100 0.109 0.000 0.650 252 G HN 0.919 nan 8.290 nan 0.000 0.529 253 T N -2.215 112.325 114.554 -0.024 0.000 3.174 253 T HA 0.425 4.777 4.350 0.003 0.000 0.252 253 T C 2.326 177.010 174.700 -0.027 0.000 0.984 253 T CA 1.177 63.312 62.100 0.058 0.000 1.113 253 T CB -0.216 68.666 68.868 0.022 0.000 1.088 253 T HN 1.014 nan 8.240 nan 0.000 0.442 254 I N -3.839 116.565 120.570 -0.277 0.000 4.323 254 I HA 0.517 4.688 4.170 0.003 0.000 0.328 254 I C 0.405 176.064 176.117 -0.763 0.000 1.310 254 I CA -0.867 60.226 61.300 -0.344 0.000 1.186 254 I CB 0.672 38.621 38.000 -0.085 0.000 1.130 254 I HN 0.241 nan 8.210 nan 0.000 0.411 255 W N 2.067 122.744 121.300 -1.039 0.000 2.600 255 W HA 0.397 5.058 4.660 0.002 0.000 0.325 255 W C -1.339 174.542 176.519 -1.063 0.000 1.034 255 W CA -0.671 56.039 57.345 -1.058 0.000 1.226 255 W CB 1.906 30.764 29.460 -1.003 0.000 1.379 255 W HN 0.015 nan 8.180 nan 0.000 0.466 256 F N 1.244 120.569 119.950 -1.041 0.000 2.699 256 F HA 0.135 4.663 4.527 0.003 0.000 0.295 256 F C 1.439 176.915 175.800 -0.539 0.000 1.052 256 F CA -0.151 57.546 58.000 -0.506 0.000 1.239 256 F CB -0.370 38.430 39.000 -0.332 0.000 1.018 256 F HN 0.005 nan 8.300 nan 0.000 0.627 257 D N 0.805 120.677 120.400 -0.880 0.000 2.206 257 D HA 0.028 4.669 4.640 0.003 0.000 0.272 257 D C 0.333 176.674 176.300 0.069 0.000 1.196 257 D CA 0.226 53.980 54.000 -0.409 0.000 1.012 257 D CB -0.035 40.506 40.800 -0.432 0.000 1.139 257 D HN -0.008 nan 8.370 nan 0.000 0.522 258 Q N -0.198 119.787 119.800 0.308 0.000 2.314 258 Q HA 0.050 4.392 4.340 0.003 0.000 0.257 258 Q C 0.827 177.289 176.000 0.769 0.000 0.975 258 Q CA -0.158 55.931 55.803 0.477 0.000 0.933 258 Q CB 0.771 29.691 28.738 0.302 0.000 1.195 258 Q HN 0.520 nan 8.270 nan 0.000 0.426 259 W N 2.135 123.837 121.300 0.670 0.000 2.325 259 W HA -0.250 4.411 4.660 0.003 0.000 0.299 259 W C 2.024 178.743 176.519 0.332 0.000 1.215 259 W CA 0.982 58.471 57.345 0.241 0.000 1.244 259 W CB 0.050 29.546 29.460 0.061 0.000 1.140 259 W HN 0.535 nan 8.180 nan 0.000 0.523 260 V N 0.955 121.164 119.914 0.492 0.000 2.380 260 V HA -0.307 3.814 4.120 0.003 0.000 0.251 260 V C 1.571 177.851 176.094 0.310 0.000 1.063 260 V CA 2.508 64.812 62.300 0.007 0.000 1.055 260 V CB -0.516 30.932 31.823 -0.625 0.000 0.657 260 V HN 0.083 nan 8.190 nan 0.000 0.455 261 D N -1.416 119.218 120.400 0.389 0.000 2.312 261 D HA -0.174 4.468 4.640 0.003 0.000 0.211 261 D C 1.552 178.141 176.300 0.481 0.000 0.964 261 D CA 1.215 55.453 54.000 0.397 0.000 0.877 261 D CB -0.297 40.744 40.800 0.400 0.000 0.924 261 D HN 0.808 nan 8.370 nan 0.000 0.515 262 W N 0.912 122.368 121.300 0.259 0.000 2.338 262 W HA -0.215 4.446 4.660 0.003 0.000 0.304 262 W C 1.271 177.906 176.519 0.193 0.000 1.212 262 W CA 1.120 58.460 57.345 -0.008 0.000 1.264 262 W CB -0.706 28.441 29.460 -0.521 0.000 1.142 262 W HN -0.041 nan 8.180 nan 0.000 0.512 263 W N 1.070 122.470 121.300 0.167 0.000 2.560 263 W HA -0.157 4.505 4.660 0.002 0.000 0.252 263 W C 2.242 178.567 176.519 -0.325 0.000 1.242 263 W CA 0.897 58.132 57.345 -0.183 0.000 1.242 263 W CB -0.920 28.568 29.460 0.046 0.000 1.136 263 W HN -0.028 nan 8.180 nan 0.000 0.625 264 Q N 0.241 120.056 119.800 0.026 0.000 2.226 264 Q HA -0.195 4.147 4.340 0.003 0.000 0.204 264 Q C 2.186 178.133 176.000 -0.089 0.000 0.975 264 Q CA 1.711 57.517 55.803 0.006 0.000 0.866 264 Q CB -1.230 27.561 28.738 0.088 0.000 0.915 264 Q HN 0.704 nan 8.270 nan 0.000 0.440 265 W N -0.089 121.116 121.300 -0.158 0.000 2.318 265 W HA -0.239 4.422 4.660 0.002 0.000 0.313 265 W C 1.715 178.195 176.519 -0.066 0.000 1.221 265 W CA 0.893 58.136 57.345 -0.169 0.000 1.266 265 W CB -1.581 27.686 29.460 -0.322 0.000 1.150 265 W HN 0.255 nan 8.180 nan 0.000 0.496 266 W N 2.515 122.875 121.300 -1.566 0.000 2.355 266 W HA -0.194 4.467 4.660 0.003 0.000 0.309 266 W C 2.167 178.489 176.519 -0.329 0.000 1.206 266 W CA 2.624 59.174 57.345 -1.325 0.000 1.284 266 W CB -0.833 27.697 29.460 -1.550 0.000 1.145 266 W HN -0.203 nan 8.180 nan 0.000 0.502 267 V N 1.933 121.777 119.914 -0.116 0.000 2.490 267 V HA -0.245 3.877 4.120 0.003 0.000 0.250 267 V C 2.050 178.124 176.094 -0.034 0.000 1.061 267 V CA 1.849 64.112 62.300 -0.061 0.000 1.064 267 V CB -0.755 31.063 31.823 -0.008 0.000 0.670 267 V HN -0.023 nan 8.190 nan 0.000 0.461 268 K N -0.013 120.339 120.400 -0.079 0.000 2.437 268 K HA 0.215 4.537 4.320 0.003 0.000 0.198 268 K C 0.095 176.560 176.600 -0.225 0.000 1.024 268 K CA -0.337 55.898 56.287 -0.086 0.000 1.148 268 K CB -0.227 32.245 32.500 -0.047 0.000 0.860 268 K HN 0.240 nan 8.250 nan 0.000 0.515 269 L N 3.658 124.624 121.223 -0.428 0.000 2.584 269 L HA -0.030 4.312 4.340 0.003 0.000 0.272 269 L C -0.943 175.305 176.870 -1.036 0.000 1.195 269 L CA -0.852 53.396 54.840 -0.987 0.000 0.920 269 L CB 0.113 41.065 42.059 -1.845 0.000 1.173 269 L HN 0.042 nan 8.230 nan 0.000 0.489 270 P HA -0.286 nan 4.420 nan 0.000 0.222 270 P C 1.241 178.368 177.300 -0.288 0.000 1.159 270 P CA 2.367 65.243 63.100 -0.375 0.000 0.920 270 P CB -0.419 31.158 31.700 -0.204 0.000 0.793 271 W N -0.526 120.588 121.300 -0.310 0.000 2.848 271 W HA 0.037 4.698 4.660 0.002 0.000 0.241 271 W C 0.892 177.351 176.519 -0.100 0.000 1.289 271 W CA 0.268 57.461 57.345 -0.254 0.000 1.396 271 W CB -1.670 27.580 29.460 -0.350 0.000 1.138 271 W HN 0.239 nan 8.180 nan 0.000 0.677 272 W N -2.360 118.849 121.300 -0.153 0.000 1.262 272 W HA 0.609 5.270 4.660 0.003 0.000 0.190 272 W C 1.157 177.583 176.519 -0.156 0.000 0.745 272 W CA -1.199 56.097 57.345 -0.081 0.000 0.841 272 W CB -1.110 28.340 29.460 -0.016 0.000 0.861 272 W HN -0.102 nan 8.180 nan 0.000 0.455 273 A N 1.306 124.244 122.820 0.195 0.000 2.168 273 A HA -0.017 4.305 4.320 0.003 0.000 0.215 273 A C 1.287 178.895 177.584 0.040 0.000 1.152 273 A CA 1.681 53.772 52.037 0.089 0.000 0.716 273 A CB -0.687 18.301 19.000 -0.020 0.000 0.794 273 A HN 0.473 nan 8.150 nan 0.000 0.465 274 N N -1.149 117.581 118.700 0.049 0.000 2.177 274 N HA 0.299 5.041 4.740 0.003 0.000 0.218 274 N C -0.585 174.949 175.510 0.041 0.000 1.182 274 N CA -0.242 52.827 53.050 0.032 0.000 0.882 274 N CB 0.732 39.232 38.487 0.022 0.000 1.052 274 N HN 0.328 nan 8.380 nan 0.000 0.519 275 I N 3.714 124.323 120.570 0.064 0.000 2.436 275 I HA 0.132 4.303 4.170 0.003 0.000 0.289 275 I C -1.670 174.463 176.117 0.027 0.000 1.083 275 I CA -1.578 59.758 61.300 0.060 0.000 1.372 275 I CB 0.234 38.292 38.000 0.098 0.000 1.408 275 I HN -0.083 nan 8.210 nan 0.000 0.516 276 P HA 0.234 nan 4.420 nan 0.000 0.270 276 P C 0.130 177.430 177.300 -0.001 0.000 1.223 276 P CA 0.306 63.410 63.100 0.006 0.000 0.785 276 P CB 0.861 32.566 31.700 0.009 0.000 0.923 277 G N -0.883 107.912 108.800 -0.009 0.000 2.603 277 G HA2 0.418 4.379 3.960 0.003 0.000 0.686 277 G HA3 0.418 4.379 3.960 0.003 0.000 0.686 277 G C -0.048 174.835 174.900 -0.028 0.000 1.286 277 G CA 0.102 45.193 45.100 -0.015 0.000 0.871 277 G HN 1.065 nan 8.290 nan 0.000 0.568 278 G N -1.204 107.578 108.800 -0.030 0.000 2.692 278 G HA2 -0.029 3.933 3.960 0.003 0.000 0.248 278 G HA3 -0.029 3.933 3.960 0.003 0.000 0.248 278 G C 1.206 176.084 174.900 -0.038 0.000 1.340 278 G CA 0.467 45.542 45.100 -0.040 0.000 0.896 278 G HN 1.626 nan 8.290 nan 0.000 0.570 279 I N 0.596 121.139 120.570 -0.045 0.000 2.546 279 I HA -0.053 4.118 4.170 0.003 0.000 0.255 279 I C 1.632 177.729 176.117 -0.035 0.000 1.163 279 I CA 1.195 62.473 61.300 -0.036 0.000 1.457 279 I CB -0.184 37.793 38.000 -0.037 0.000 1.092 279 I HN 0.371 nan 8.210 nan 0.000 0.434 280 N N 0.793 119.464 118.700 -0.048 0.000 2.338 280 N HA 0.235 4.977 4.740 0.003 0.000 0.251 280 N C 0.115 175.603 175.510 -0.036 0.000 1.199 280 N CA 0.145 53.171 53.050 -0.041 0.000 0.879 280 N CB 1.397 39.854 38.487 -0.051 0.000 1.159 280 N HN 0.236 nan 8.380 nan 0.000 0.514 281 G N 0.000 108.781 108.800 -0.031 0.000 5.446 281 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 281 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 281 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925