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 3ifo_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQNII HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI KKVEAEDLGI YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LERADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 V N 1.477 121.379 119.914 -0.020 0.000 2.408 2 V HA 0.268 4.287 4.120 -0.169 0.000 0.267 2 V C 0.011 176.098 176.094 -0.011 0.000 1.047 2 V CA -0.501 61.790 62.300 -0.015 0.000 0.937 2 V CB 0.820 32.642 31.823 -0.000 0.000 0.999 2 V HN 0.402 nan 8.190 nan 0.000 0.472 3 L N 7.533 128.758 121.223 0.004 0.000 2.290 3 L HA 0.483 4.722 4.340 -0.169 0.000 0.284 3 L C -0.043 176.842 176.870 0.026 0.000 1.078 3 L CA 0.296 55.147 54.840 0.019 0.000 0.815 3 L CB 0.972 43.045 42.059 0.024 0.000 1.162 3 L HN 0.491 nan 8.230 nan 0.000 0.435 4 M N 4.723 124.343 119.600 0.032 0.000 2.088 4 M HA 0.323 4.702 4.480 -0.169 0.000 0.346 4 M C -0.370 175.975 176.300 0.074 0.000 1.111 4 M CA -0.138 55.186 55.300 0.041 0.000 1.017 4 M CB 0.736 33.342 32.600 0.009 0.000 1.568 4 M HN 0.510 nan 8.290 nan 0.000 0.445 5 T N 4.124 118.726 114.554 0.081 0.000 2.770 5 T HA 0.420 4.669 4.350 -0.169 0.000 0.297 5 T C 0.160 174.929 174.700 0.115 0.000 0.997 5 T CA -0.543 61.611 62.100 0.090 0.000 0.949 5 T CB 0.979 69.890 68.868 0.073 0.000 0.941 5 T HN 0.495 nan 8.240 nan 0.000 0.457 6 Q N 1.920 121.799 119.800 0.130 0.000 2.230 6 Q HA 0.592 4.830 4.340 -0.169 0.000 0.253 6 Q C -0.460 175.617 176.000 0.130 0.000 0.919 6 Q CA -0.678 55.225 55.803 0.167 0.000 0.908 6 Q CB 1.500 30.359 28.738 0.201 0.000 1.245 6 Q HN 0.481 nan 8.270 nan 0.000 0.437 7 T N 3.091 117.725 114.554 0.133 0.000 2.921 7 T HA 0.454 4.702 4.350 -0.169 0.000 0.297 7 T C -2.533 172.215 174.700 0.081 0.000 1.013 7 T CA -1.325 60.829 62.100 0.089 0.000 0.990 7 T CB 1.704 70.616 68.868 0.073 0.000 1.023 7 T HN 0.398 nan 8.240 nan 0.000 0.447 8 P HA 0.440 nan 4.420 nan 0.000 0.279 8 P C 0.375 177.706 177.300 0.052 0.000 1.276 8 P CA -0.696 62.430 63.100 0.042 0.000 0.801 8 P CB 1.096 32.810 31.700 0.024 0.000 1.127 9 L N -1.315 119.930 121.223 0.037 0.000 2.446 9 L HA 0.135 4.374 4.340 -0.169 0.000 0.219 9 L C 1.182 178.066 176.870 0.024 0.000 1.116 9 L CA 0.857 55.718 54.840 0.035 0.000 0.844 9 L CB -0.052 42.019 42.059 0.021 0.000 0.970 9 L HN 0.365 nan 8.230 nan 0.000 0.457 10 S N 0.298 116.009 115.700 0.018 0.000 2.614 10 S HA 0.549 4.917 4.470 -0.169 0.000 0.288 10 S C -1.287 173.330 174.600 0.029 0.000 1.137 10 S CA -0.523 57.689 58.200 0.020 0.000 0.992 10 S CB 1.662 64.855 63.200 -0.013 0.000 1.026 10 S HN 0.012 nan 8.310 nan 0.000 0.486 11 L N 6.567 127.819 121.223 0.048 0.000 2.454 11 L HA 0.623 4.861 4.340 -0.169 0.000 0.258 11 L C -2.758 174.154 176.870 0.070 0.000 1.025 11 L CA -1.721 53.144 54.840 0.041 0.000 0.901 11 L CB 1.555 43.620 42.059 0.011 0.000 1.210 11 L HN 0.408 nan 8.230 nan 0.000 0.457 12 P HA 0.397 nan 4.420 nan 0.000 0.276 12 P C -1.181 176.169 177.300 0.083 0.000 1.230 12 P CA -0.086 63.097 63.100 0.138 0.000 0.776 12 P CB 1.228 33.056 31.700 0.212 0.000 0.888 13 V N -0.180 119.773 119.914 0.066 0.000 3.087 13 V HA 0.644 4.663 4.120 -0.169 0.000 0.306 13 V C -0.439 175.665 176.094 0.017 0.000 1.187 13 V CA -0.848 61.469 62.300 0.027 0.000 0.999 13 V CB 2.004 33.827 31.823 0.000 0.000 1.049 13 V HN 0.322 nan 8.190 nan 0.000 0.431 14 S N 2.587 118.287 115.700 0.001 0.000 2.616 14 S HA 0.675 5.043 4.470 -0.169 0.000 0.277 14 S C -0.024 174.567 174.600 -0.015 0.000 1.234 14 S CA -0.680 57.514 58.200 -0.010 0.000 1.028 14 S CB 1.145 64.337 63.200 -0.014 0.000 0.988 14 S HN 0.729 nan 8.310 nan 0.000 0.522 15 L N 1.973 123.187 121.223 -0.015 0.000 2.525 15 L HA 0.204 4.443 4.340 -0.169 0.000 0.278 15 L C 1.589 178.444 176.870 -0.024 0.000 1.218 15 L CA 0.695 55.525 54.840 -0.017 0.000 0.878 15 L CB -0.425 41.627 42.059 -0.013 0.000 1.127 15 L HN 1.110 nan 8.230 nan 0.000 0.492 16 G N 1.598 110.379 108.800 -0.032 0.000 2.199 16 G HA2 -0.231 3.628 3.960 -0.169 0.000 0.254 16 G HA3 -0.231 3.628 3.960 -0.169 0.000 0.254 16 G C 0.153 175.026 174.900 -0.045 0.000 0.982 16 G CA -0.021 45.056 45.100 -0.038 0.000 0.632 16 G HN 0.627 nan 8.290 nan 0.000 0.529 17 D N 0.177 120.550 120.400 -0.045 0.000 2.377 17 D HA 0.475 5.014 4.640 -0.169 0.000 0.245 17 D C 0.639 176.893 176.300 -0.075 0.000 1.196 17 D CA 0.102 54.072 54.000 -0.050 0.000 0.962 17 D CB 0.599 41.376 40.800 -0.039 0.000 1.127 17 D HN 0.470 nan 8.370 nan 0.000 0.471 18 Q N 0.011 119.764 119.800 -0.078 0.000 2.307 18 Q HA 0.585 4.824 4.340 -0.169 0.000 0.262 18 Q C -1.539 174.395 176.000 -0.109 0.000 0.961 18 Q CA -0.814 54.926 55.803 -0.104 0.000 0.882 18 Q CB 1.205 29.889 28.738 -0.090 0.000 1.264 18 Q HN 0.454 nan 8.270 nan 0.000 0.446 19 A N 2.973 125.703 122.820 -0.150 0.000 2.325 19 A HA 0.709 4.927 4.320 -0.169 0.000 0.333 19 A C -0.923 176.553 177.584 -0.180 0.000 1.155 19 A CA -0.552 51.391 52.037 -0.156 0.000 0.814 19 A CB 1.977 20.863 19.000 -0.190 0.000 1.206 19 A HN 0.606 nan 8.150 nan 0.000 0.482 20 S N 1.124 116.736 115.700 -0.147 0.000 2.557 20 S HA 0.722 5.090 4.470 -0.169 0.000 0.291 20 S C -1.101 173.423 174.600 -0.127 0.000 1.116 20 S CA -0.443 57.671 58.200 -0.144 0.000 0.992 20 S CB 0.356 63.502 63.200 -0.089 0.000 1.028 20 S HN 0.534 nan 8.310 nan 0.000 0.484 21 I N 3.193 123.666 120.570 -0.162 0.000 2.466 21 I HA 0.402 4.471 4.170 -0.169 0.000 0.289 21 I C -0.135 176.030 176.117 0.080 0.000 1.026 21 I CA -0.529 60.729 61.300 -0.070 0.000 1.078 21 I CB 2.205 40.111 38.000 -0.157 0.000 1.249 21 I HN 0.576 nan 8.210 nan 0.000 0.429 22 S N 5.299 121.110 115.700 0.186 0.000 2.549 22 S HA 0.613 4.982 4.470 -0.169 0.000 0.297 22 S C -1.014 173.806 174.600 0.367 0.000 1.115 22 S CA -0.385 57.972 58.200 0.262 0.000 1.059 22 S CB 1.550 64.838 63.200 0.147 0.000 1.046 22 S HN 0.758 nan 8.310 nan 0.000 0.506 23 c N 4.733 123.575 118.600 0.403 0.000 2.482 23 c HA 0.769 5.237 4.570 -0.169 0.000 0.317 23 c C -0.671 173.583 174.090 0.272 0.000 1.197 23 c CA -0.614 55.896 56.329 0.301 0.000 1.432 23 c CB 0.805 43.430 42.510 0.191 0.000 2.062 23 c HN 1.082 nan 8.230 nan 0.000 0.471 24 R N 3.677 124.288 120.500 0.186 0.000 2.513 24 R HA 0.661 4.900 4.340 -0.169 0.000 0.301 24 R C -0.378 176.004 176.300 0.136 0.000 0.968 24 R CA -0.009 56.183 56.100 0.153 0.000 0.872 24 R CB 1.730 32.085 30.300 0.092 0.000 1.177 24 R HN 0.907 nan 8.270 nan 0.000 0.444 25 S N 1.618 117.414 115.700 0.161 0.000 2.617 25 S HA 0.154 4.522 4.470 -0.169 0.000 0.283 25 S C 0.900 175.545 174.600 0.075 0.000 1.189 25 S CA -0.455 57.812 58.200 0.113 0.000 1.036 25 S CB 1.805 65.093 63.200 0.147 0.000 1.014 25 S HN 0.713 nan 8.310 nan 0.000 0.522 26 S N -0.027 115.701 115.700 0.046 0.000 2.561 26 S HA 0.068 4.437 4.470 -0.169 0.000 0.225 26 S C 0.513 175.121 174.600 0.013 0.000 0.977 26 S CA -0.135 58.080 58.200 0.025 0.000 0.926 26 S CB -0.788 62.419 63.200 0.012 0.000 0.769 26 S HN 0.918 nan 8.310 nan 0.000 0.533 27 Q N -0.324 119.491 119.800 0.026 0.000 2.630 27 Q HA 0.382 4.621 4.340 -0.169 0.000 0.295 27 Q C -1.581 174.462 176.000 0.071 0.000 0.944 27 Q CA -1.124 54.687 55.803 0.013 0.000 0.766 27 Q CB 0.308 29.011 28.738 -0.059 0.000 1.471 27 Q HN 0.015 nan 8.270 nan 0.000 0.416 28 N N 1.465 120.208 118.700 0.071 0.000 2.412 28 N HA 0.042 4.680 4.740 -0.169 0.000 0.258 28 N C 0.489 176.149 175.510 0.249 0.000 1.236 28 N CA 0.278 53.409 53.050 0.135 0.000 0.882 28 N CB 0.498 39.042 38.487 0.094 0.000 1.066 28 N HN 0.710 nan 8.380 nan 0.000 0.465 29 I N 1.656 122.384 120.570 0.263 0.000 3.914 29 I HA 0.337 4.405 4.170 -0.169 0.000 0.333 29 I C 0.662 176.855 176.117 0.127 0.000 1.449 29 I CA -0.498 60.940 61.300 0.231 0.000 1.135 29 I CB 0.028 38.075 38.000 0.078 0.000 1.073 29 I HN 0.317 nan 8.210 nan 0.000 0.401 30 I N 2.584 123.252 120.570 0.163 0.000 2.648 30 I HA 0.041 4.110 4.170 -0.169 0.000 0.284 30 I C 0.383 176.577 176.117 0.127 0.000 1.153 30 I CA 0.090 61.457 61.300 0.111 0.000 1.426 30 I CB 0.482 38.539 38.000 0.095 0.000 1.381 30 I HN 0.303 nan 8.210 nan 0.000 0.571 31 H N 5.538 124.621 119.070 0.022 0.000 2.482 31 H HA 0.129 4.582 4.556 -0.171 0.000 0.344 31 H C 1.111 176.482 175.328 0.072 0.000 1.151 31 H CA 0.209 56.295 56.048 0.062 0.000 1.300 31 H CB 1.766 31.638 29.762 0.183 0.000 1.494 31 H HN 0.812 nan 8.280 nan 0.000 0.542 32 S N 2.683 118.209 115.700 -0.291 0.000 2.440 32 S HA -0.264 4.104 4.470 -0.169 0.000 0.240 32 S C 1.222 175.909 174.600 0.144 0.000 1.014 32 S CA 1.446 59.604 58.200 -0.070 0.000 0.980 32 S CB -0.371 62.739 63.200 -0.150 0.000 0.775 32 S HN 0.799 nan 8.310 nan 0.000 0.499 33 N N 1.227 120.203 118.700 0.459 0.000 2.461 33 N HA 0.241 4.880 4.740 -0.169 0.000 0.188 33 N C 1.275 176.880 175.510 0.157 0.000 1.134 33 N CA 0.805 54.031 53.050 0.294 0.000 0.878 33 N CB -0.483 38.171 38.487 0.279 0.000 0.972 33 N HN 0.626 nan 8.380 nan 0.000 0.456 34 G N -0.886 107.994 108.800 0.134 0.000 2.234 34 G HA2 -0.277 3.582 3.960 -0.169 0.000 0.235 34 G HA3 -0.277 3.582 3.960 -0.169 0.000 0.235 34 G C -0.168 174.727 174.900 -0.009 0.000 0.997 34 G CA -0.055 45.077 45.100 0.054 0.000 0.623 34 G HN 0.474 nan 8.290 nan 0.000 0.514 35 N N 0.853 119.510 118.700 -0.072 0.000 2.513 35 N HA 0.494 5.133 4.740 -0.169 0.000 0.274 35 N C -0.536 174.756 175.510 -0.364 0.000 1.189 35 N CA 0.524 53.384 53.050 -0.318 0.000 0.975 35 N CB 1.055 39.136 38.487 -0.676 0.000 1.157 35 N HN 0.136 nan 8.380 nan 0.000 0.465 36 T N 2.195 116.523 114.554 -0.376 0.000 2.821 36 T HA 0.254 4.502 4.350 -0.169 0.000 0.307 36 T C -0.337 174.156 174.700 -0.344 0.000 1.034 36 T CA -0.326 61.631 62.100 -0.238 0.000 0.953 36 T CB -0.239 68.613 68.868 -0.026 0.000 0.968 36 T HN 0.245 nan 8.240 nan 0.000 0.462 37 Y N 3.561 123.816 120.300 -0.075 0.000 2.636 37 Y HA 0.434 4.881 4.550 -0.171 0.000 0.334 37 Y C 0.131 175.936 175.900 -0.158 0.000 1.286 37 Y CA -0.787 57.265 58.100 -0.080 0.000 1.688 37 Y CB -0.004 38.410 38.460 -0.076 0.000 1.662 37 Y HN 0.464 nan 8.280 nan 0.000 0.465 38 L N 2.798 123.942 121.223 -0.132 0.000 2.325 38 L HA 0.539 4.777 4.340 -0.169 0.000 0.281 38 L C -0.876 175.894 176.870 -0.167 0.000 1.004 38 L CA -0.300 54.345 54.840 -0.325 0.000 0.823 38 L CB 1.224 42.789 42.059 -0.823 0.000 1.236 38 L HN 0.379 nan 8.230 nan 0.000 0.415 39 E N 3.344 123.480 120.200 -0.107 0.000 2.277 39 E HA 0.440 4.689 4.350 -0.169 0.000 0.266 39 E C -1.897 174.580 176.600 -0.204 0.000 0.901 39 E CA -0.378 55.994 56.400 -0.047 0.000 0.782 39 E CB 1.650 31.422 29.700 0.121 0.000 1.228 39 E HN 0.446 nan 8.360 nan 0.000 0.424 40 W N 1.487 122.712 121.300 -0.126 0.000 2.587 40 W HA 0.456 5.016 4.660 -0.167 0.000 0.324 40 W C -0.941 175.389 176.519 -0.314 0.000 1.040 40 W CA -0.409 56.929 57.345 -0.010 0.000 1.222 40 W CB 0.956 30.474 29.460 0.096 0.000 1.381 40 W HN 0.448 nan 8.180 nan 0.000 0.483 41 Y N 2.952 123.512 120.300 0.434 0.000 2.485 41 Y HA 0.621 5.078 4.550 -0.154 0.000 0.345 41 Y C -0.469 175.563 175.900 0.220 0.000 0.998 41 Y CA -1.403 56.856 58.100 0.265 0.000 1.059 41 Y CB 1.674 40.263 38.460 0.215 0.000 1.234 41 Y HN 0.159 nan 8.280 nan 0.000 0.461 42 L N 3.070 124.374 121.223 0.135 0.000 2.333 42 L HA 0.506 4.744 4.340 -0.169 0.000 0.280 42 L C -0.928 175.928 176.870 -0.023 0.000 1.004 42 L CA -0.644 54.091 54.840 -0.176 0.000 0.820 42 L CB 1.836 43.638 42.059 -0.430 0.000 1.247 42 L HN 0.742 nan 8.230 nan 0.000 0.416 43 Q N 4.672 124.474 119.800 0.004 0.000 2.425 43 Q HA 0.390 4.629 4.340 -0.169 0.000 0.254 43 Q C -1.011 174.989 176.000 -0.000 0.000 1.032 43 Q CA -0.571 55.266 55.803 0.056 0.000 0.798 43 Q CB 0.843 29.694 28.738 0.188 0.000 1.210 43 Q HN 0.638 nan 8.270 nan 0.000 0.491 44 K N 3.738 124.132 120.400 -0.009 0.000 2.168 44 K HA 0.300 4.518 4.320 -0.169 0.000 0.258 44 K C -2.379 174.233 176.600 0.020 0.000 1.010 44 K CA -1.747 54.541 56.287 0.003 0.000 0.929 44 K CB 0.256 32.761 32.500 0.009 0.000 0.998 44 K HN 0.450 nan 8.250 nan 0.000 0.479 45 P HA -0.077 nan 4.420 nan 0.000 0.262 45 P C 0.453 177.766 177.300 0.021 0.000 1.182 45 P CA 0.915 64.032 63.100 0.029 0.000 0.761 45 P CB 0.320 32.038 31.700 0.029 0.000 0.795 46 G N 1.227 110.039 108.800 0.020 0.000 2.168 46 G HA2 -0.206 3.652 3.960 -0.169 0.000 0.263 46 G HA3 -0.206 3.652 3.960 -0.169 0.000 0.263 46 G C 0.019 174.923 174.900 0.007 0.000 0.977 46 G CA -0.162 44.945 45.100 0.013 0.000 0.659 46 G HN 0.554 nan 8.290 nan 0.000 0.533 47 Q N 0.054 119.859 119.800 0.008 0.000 2.416 47 Q HA 0.669 4.908 4.340 -0.169 0.000 0.279 47 Q C 0.450 176.447 176.000 -0.005 0.000 1.101 47 Q CA -0.050 55.754 55.803 0.002 0.000 0.830 47 Q CB 1.671 30.412 28.738 0.007 0.000 1.402 47 Q HN 0.658 nan 8.270 nan 0.000 0.445 48 S N 0.176 115.866 115.700 -0.016 0.000 2.614 48 S HA 0.513 4.882 4.470 -0.169 0.000 0.265 48 S C -2.326 172.260 174.600 -0.023 0.000 1.303 48 S CA -1.026 57.153 58.200 -0.036 0.000 1.000 48 S CB -0.006 63.163 63.200 -0.052 0.000 0.935 48 S HN 0.269 nan 8.310 nan 0.000 0.551 49 P HA 0.232 nan 4.420 nan 0.000 0.268 49 P C -0.675 176.651 177.300 0.043 0.000 1.208 49 P CA -0.279 62.825 63.100 0.006 0.000 0.777 49 P CB 0.255 31.897 31.700 -0.097 0.000 0.875 50 K N 1.055 121.527 120.400 0.120 0.000 2.477 50 K HA 0.597 4.816 4.320 -0.169 0.000 0.255 50 K C -1.298 175.394 176.600 0.153 0.000 0.952 50 K CA -1.245 55.109 56.287 0.112 0.000 0.826 50 K CB 1.147 33.679 32.500 0.053 0.000 1.331 50 K HN 0.145 nan 8.250 nan 0.000 0.437 51 L N 3.300 124.531 121.223 0.013 0.000 2.367 51 L HA 0.198 4.437 4.340 -0.169 0.000 0.275 51 L C -0.104 176.677 176.870 -0.148 0.000 1.129 51 L CA 0.140 54.817 54.840 -0.271 0.000 0.839 51 L CB 0.327 42.052 42.059 -0.555 0.000 1.133 51 L HN 0.916 nan 8.230 nan 0.000 0.453 52 L N 4.709 125.828 121.223 -0.172 0.000 2.435 52 L HA 0.356 4.594 4.340 -0.169 0.000 0.195 52 L C -0.140 176.773 176.870 0.071 0.000 1.072 52 L CA 0.082 54.883 54.840 -0.065 0.000 0.833 52 L CB 0.164 42.145 42.059 -0.129 0.000 1.081 52 L HN 0.451 nan 8.230 nan 0.000 0.485 53 I N -0.706 119.914 120.570 0.084 0.000 2.619 53 I HA 0.297 4.366 4.170 -0.169 0.000 0.292 53 I C -1.103 175.113 176.117 0.165 0.000 1.100 53 I CA -0.586 60.813 61.300 0.166 0.000 1.043 53 I CB 2.143 40.286 38.000 0.239 0.000 1.239 53 I HN -0.027 nan 8.210 nan 0.000 0.420 54 Y N 2.065 122.393 120.300 0.047 0.000 2.605 54 Y HA 0.624 5.071 4.550 -0.172 0.000 0.343 54 Y C -0.015 175.915 175.900 0.050 0.000 1.036 54 Y CA -2.206 55.910 58.100 0.027 0.000 1.065 54 Y CB 1.089 39.562 38.460 0.022 0.000 1.288 54 Y HN 0.502 nan 8.280 nan 0.000 0.481 55 K N 2.015 122.466 120.400 0.084 0.000 3.278 55 K HA -0.235 3.984 4.320 -0.169 0.000 0.270 55 K C 0.228 176.777 176.600 -0.086 0.000 0.955 55 K CA 0.901 57.153 56.287 -0.059 0.000 0.723 55 K CB -1.399 31.057 32.500 -0.072 0.000 1.382 55 K HN 0.884 nan 8.250 nan 0.000 0.461 56 V N -3.244 116.652 119.914 -0.031 0.000 0.481 56 V HA -0.461 3.558 4.120 -0.169 0.000 0.092 56 V C 1.166 177.338 176.094 0.129 0.000 2.400 56 V CA 2.660 65.005 62.300 0.074 0.000 3.646 56 V CB -1.370 30.538 31.823 0.141 0.000 0.927 56 V HN 0.832 nan 8.190 nan 0.000 0.973 57 S N -1.601 114.106 115.700 0.011 0.000 2.817 57 S HA 0.273 4.641 4.470 -0.169 0.000 0.262 57 S C 0.052 174.596 174.600 -0.093 0.000 1.051 57 S CA -0.010 58.194 58.200 0.007 0.000 1.185 57 S CB 0.127 63.339 63.200 0.021 0.000 1.152 57 S HN 0.693 nan 8.310 nan 0.000 0.653 58 N N 2.434 120.968 118.700 -0.278 0.000 2.434 58 N HA 0.262 4.901 4.740 -0.169 0.000 0.272 58 N C -0.720 174.626 175.510 -0.272 0.000 1.040 58 N CA -0.284 52.504 53.050 -0.436 0.000 0.956 58 N CB 1.124 39.004 38.487 -1.012 0.000 1.108 58 N HN 0.267 nan 8.380 nan 0.000 0.481 59 R N 1.576 122.058 120.500 -0.031 0.000 2.347 59 R HA 0.129 4.368 4.340 -0.169 0.000 0.304 59 R C -0.175 176.308 176.300 0.305 0.000 1.072 59 R CA -0.460 55.714 56.100 0.124 0.000 0.980 59 R CB 0.425 30.783 30.300 0.096 0.000 0.986 59 R HN 0.402 nan 8.270 nan 0.000 0.448 60 F N 2.376 122.452 119.950 0.210 0.000 2.529 60 F HA 0.005 4.434 4.527 -0.163 0.000 0.365 60 F C 0.176 176.033 175.800 0.096 0.000 1.102 60 F CA 0.079 58.198 58.000 0.199 0.000 1.271 60 F CB 0.681 39.734 39.000 0.088 0.000 1.120 60 F HN 0.403 nan 8.300 nan 0.000 0.579 61 S N 4.247 119.628 115.700 -0.532 0.000 2.563 61 S HA 0.350 4.718 4.470 -0.169 0.000 0.294 61 S C 1.071 175.369 174.600 -0.503 0.000 1.279 61 S CA 0.829 58.757 58.200 -0.454 0.000 1.069 61 S CB 0.065 63.015 63.200 -0.417 0.000 0.828 61 S HN 1.334 nan 8.310 nan 0.000 0.497 62 G N 1.836 110.500 108.800 -0.226 0.000 2.268 62 G HA2 -0.255 3.603 3.960 -0.169 0.000 0.240 62 G HA3 -0.255 3.603 3.960 -0.169 0.000 0.240 62 G C 0.156 175.022 174.900 -0.057 0.000 1.010 62 G CA -0.067 44.949 45.100 -0.141 0.000 0.618 62 G HN 0.757 nan 8.290 nan 0.000 0.516 63 V N 3.427 123.316 119.914 -0.042 0.000 2.572 63 V HA 0.388 4.407 4.120 -0.169 0.000 0.291 63 V C -1.179 174.964 176.094 0.082 0.000 1.039 63 V CA -0.916 61.386 62.300 0.003 0.000 1.055 63 V CB 1.066 32.885 31.823 -0.007 0.000 0.969 63 V HN 0.197 nan 8.190 nan 0.000 0.482 64 P HA 0.048 nan 4.420 nan 0.000 0.267 64 P C 0.251 177.703 177.300 0.253 0.000 1.200 64 P CA -0.102 63.130 63.100 0.220 0.000 0.772 64 P CB 0.403 32.279 31.700 0.294 0.000 0.855 65 D N 2.252 122.734 120.400 0.138 0.000 2.363 65 D HA -0.109 4.430 4.640 -0.169 0.000 0.226 65 D C 1.002 177.343 176.300 0.068 0.000 1.020 65 D CA 0.463 54.525 54.000 0.103 0.000 0.892 65 D CB -0.356 40.477 40.800 0.054 0.000 0.900 65 D HN 0.432 nan 8.370 nan 0.000 0.531 66 R N -0.818 119.706 120.500 0.040 0.000 2.323 66 R HA 0.147 4.385 4.340 -0.169 0.000 0.198 66 R C -0.114 176.065 176.300 -0.201 0.000 0.988 66 R CA -0.073 55.967 56.100 -0.100 0.000 1.041 66 R CB -0.558 29.640 30.300 -0.169 0.000 0.926 66 R HN 0.007 nan 8.270 nan 0.000 0.476 67 F N 2.045 121.985 119.950 -0.016 0.000 2.404 67 F HA 0.301 4.726 4.527 -0.170 0.000 0.345 67 F C 0.442 176.216 175.800 -0.044 0.000 1.110 67 F CA -0.279 57.701 58.000 -0.034 0.000 1.130 67 F CB 1.589 40.594 39.000 0.009 0.000 1.129 67 F HN 0.044 nan 8.300 nan 0.000 0.500 68 S N 1.460 117.204 115.700 0.074 0.000 2.536 68 S HA 0.880 5.249 4.470 -0.169 0.000 0.271 68 S C -0.699 173.889 174.600 -0.019 0.000 1.134 68 S CA -0.902 57.318 58.200 0.033 0.000 0.897 68 S CB 1.632 64.835 63.200 0.005 0.000 1.094 68 S HN 0.903 nan 8.310 nan 0.000 0.473 69 G N 0.522 109.338 108.800 0.026 0.000 2.482 69 G HA2 0.778 4.636 3.960 -0.169 0.000 0.317 69 G HA3 0.778 4.636 3.960 -0.169 0.000 0.317 69 G C -0.583 174.395 174.900 0.131 0.000 1.241 69 G CA -0.431 44.715 45.100 0.077 0.000 0.967 69 G HN 1.610 nan 8.290 nan 0.000 0.482 70 S N -0.643 115.177 115.700 0.200 0.000 2.688 70 S HA 0.962 5.331 4.470 -0.169 0.000 0.275 70 S C -0.010 174.741 174.600 0.252 0.000 1.175 70 S CA 0.155 58.460 58.200 0.175 0.000 0.818 70 S CB 1.567 64.817 63.200 0.083 0.000 1.157 70 S HN 2.625 nan 8.310 nan 0.000 0.482 71 G N -0.143 108.734 108.800 0.130 0.000 2.353 71 G HA2 0.476 4.335 3.960 -0.169 0.000 0.615 71 G HA3 0.476 4.335 3.960 -0.169 0.000 0.615 71 G C -0.603 174.243 174.900 -0.090 0.000 1.280 71 G CA 0.272 45.346 45.100 -0.043 0.000 1.000 71 G HN 2.476 nan 8.290 nan 0.000 0.516 72 S N -1.740 113.702 115.700 -0.430 0.000 2.597 72 S HA 0.861 5.230 4.470 -0.169 0.000 0.274 72 S C 1.083 175.464 174.600 -0.365 0.000 1.132 72 S CA 0.743 58.813 58.200 -0.216 0.000 0.835 72 S CB 1.207 64.364 63.200 -0.071 0.000 1.092 72 S HN 3.109 nan 8.310 nan 0.000 0.457 73 G N 1.839 110.598 108.800 -0.069 0.000 3.274 73 G HA2 -0.355 3.503 3.960 -0.169 0.000 0.313 73 G HA3 -0.355 3.503 3.960 -0.169 0.000 0.313 73 G C 0.876 175.796 174.900 0.034 0.000 1.295 73 G CA 1.637 46.728 45.100 -0.015 0.000 1.004 73 G HN 2.325 nan 8.290 nan 0.000 0.614 74 T N -2.624 111.848 114.554 -0.137 0.000 3.016 74 T HA 0.433 4.682 4.350 -0.169 0.000 0.271 74 T C -0.034 174.592 174.700 -0.124 0.000 0.968 74 T CA 0.918 63.023 62.100 0.007 0.000 0.891 74 T CB 0.836 69.710 68.868 0.010 0.000 1.149 74 T HN 0.504 nan 8.240 nan 0.000 0.524 75 D N 0.879 120.938 120.400 -0.569 0.000 2.593 75 D HA 0.555 5.094 4.640 -0.169 0.000 0.251 75 D C -1.450 174.353 176.300 -0.829 0.000 1.140 75 D CA -0.253 53.486 54.000 -0.435 0.000 0.855 75 D CB 1.835 42.502 40.800 -0.222 0.000 1.267 75 D HN 0.206 nan 8.370 nan 0.000 0.532 76 F N 0.078 120.108 119.950 0.134 0.000 2.599 76 F HA 0.462 4.890 4.527 -0.165 0.000 0.311 76 F C 0.309 176.305 175.800 0.327 0.000 1.076 76 F CA -0.595 57.538 58.000 0.221 0.000 0.937 76 F CB 2.441 41.578 39.000 0.230 0.000 1.282 76 F HN -0.073 nan 8.300 nan 0.000 0.460 77 T N 2.701 117.548 114.554 0.488 0.000 2.916 77 T HA 0.553 4.801 4.350 -0.169 0.000 0.298 77 T C -1.754 172.975 174.700 0.048 0.000 1.031 77 T CA -0.489 61.772 62.100 0.268 0.000 0.993 77 T CB 1.960 70.889 68.868 0.102 0.000 1.045 77 T HN 0.463 nan 8.240 nan 0.000 0.454 78 L N 3.205 124.201 121.223 -0.379 0.000 2.322 78 L HA 0.685 4.923 4.340 -0.169 0.000 0.281 78 L C -0.931 175.695 176.870 -0.406 0.000 1.014 78 L CA -0.336 54.074 54.840 -0.716 0.000 0.815 78 L CB 0.787 41.872 42.059 -1.624 0.000 1.247 78 L HN 0.355 nan 8.230 nan 0.000 0.421 79 K N 6.545 126.780 120.400 -0.275 0.000 2.270 79 K HA 0.567 4.785 4.320 -0.169 0.000 0.255 79 K C -1.200 175.239 176.600 -0.268 0.000 0.936 79 K CA -0.345 55.807 56.287 -0.226 0.000 0.809 79 K CB 2.258 34.670 32.500 -0.146 0.000 1.131 79 K HN 0.598 nan 8.250 nan 0.000 0.427 80 I N 2.834 123.208 120.570 -0.328 0.000 2.420 80 I HA 0.247 4.316 4.170 -0.169 0.000 0.282 80 I C 0.109 176.027 176.117 -0.332 0.000 1.019 80 I CA -0.705 60.311 61.300 -0.474 0.000 1.130 80 I CB 1.297 38.951 38.000 -0.576 0.000 1.262 80 I HN 0.198 nan 8.210 nan 0.000 0.454 81 K N 5.592 125.821 120.400 -0.286 0.000 2.258 81 K HA 0.264 4.482 4.320 -0.169 0.000 0.264 81 K C 0.098 176.586 176.600 -0.187 0.000 1.007 81 K CA -0.675 55.498 56.287 -0.189 0.000 0.941 81 K CB 0.474 32.892 32.500 -0.137 0.000 0.966 81 K HN 0.369 nan 8.250 nan 0.000 0.480 82 K N 0.362 120.686 120.400 -0.127 0.000 3.451 82 K HA -0.176 4.043 4.320 -0.169 0.000 0.273 82 K C -0.537 175.999 176.600 -0.105 0.000 0.944 82 K CA 0.194 56.423 56.287 -0.097 0.000 0.734 82 K CB -1.762 30.692 32.500 -0.075 0.000 1.437 82 K HN 0.396 nan 8.250 nan 0.000 0.454 83 V N 1.368 121.216 119.914 -0.110 0.000 2.681 83 V HA -0.148 3.870 4.120 -0.169 0.000 0.306 83 V C 1.247 177.317 176.094 -0.040 0.000 1.077 83 V CA 1.014 63.259 62.300 -0.092 0.000 1.224 83 V CB 0.329 32.111 31.823 -0.070 0.000 0.879 83 V HN 0.312 nan 8.190 nan 0.000 0.494 84 E N 2.709 122.903 120.200 -0.010 0.000 2.299 84 E HA 0.613 4.862 4.350 -0.169 0.000 0.260 84 E C 0.939 177.567 176.600 0.046 0.000 0.944 84 E CA -0.351 56.060 56.400 0.019 0.000 0.815 84 E CB 1.676 31.395 29.700 0.033 0.000 1.252 84 E HN 0.590 nan 8.360 nan 0.000 0.418 85 A N 1.269 124.113 122.820 0.040 0.000 1.933 85 A HA -0.241 3.978 4.320 -0.169 0.000 0.218 85 A C 1.875 179.501 177.584 0.070 0.000 1.175 85 A CA 2.026 54.091 52.037 0.046 0.000 0.628 85 A CB -0.774 18.242 19.000 0.028 0.000 0.814 85 A HN 0.779 nan 8.150 nan 0.000 0.444 86 E N -0.355 119.892 120.200 0.079 0.000 2.401 86 E HA -0.197 4.051 4.350 -0.169 0.000 0.199 86 E C 0.375 177.063 176.600 0.147 0.000 1.023 86 E CA 1.217 57.674 56.400 0.095 0.000 0.859 86 E CB -0.295 29.461 29.700 0.092 0.000 0.780 86 E HN 0.496 nan 8.360 nan 0.000 0.523 87 D N 0.864 121.380 120.400 0.192 0.000 2.323 87 D HA 0.080 4.619 4.640 -0.169 0.000 0.209 87 D C 0.597 177.083 176.300 0.309 0.000 0.973 87 D CA 0.251 54.447 54.000 0.327 0.000 0.874 87 D CB 0.096 41.077 40.800 0.303 0.000 0.930 87 D HN 0.235 nan 8.370 nan 0.000 0.521 88 L N 0.453 121.791 121.223 0.191 0.000 2.456 88 L HA 0.401 4.640 4.340 -0.169 0.000 0.272 88 L C 1.292 178.241 176.870 0.132 0.000 1.189 88 L CA 0.269 55.213 54.840 0.174 0.000 0.846 88 L CB 0.717 42.842 42.059 0.109 0.000 1.111 88 L HN 0.118 nan 8.230 nan 0.000 0.475 89 G N 3.325 112.211 108.800 0.144 0.000 2.332 89 G HA2 0.103 3.962 3.960 -0.169 0.000 0.265 89 G HA3 0.103 3.962 3.960 -0.169 0.000 0.265 89 G C -1.432 173.499 174.900 0.051 0.000 1.329 89 G CA -0.942 44.192 45.100 0.056 0.000 0.949 89 G HN 0.387 nan 8.290 nan 0.000 0.476 90 I N 1.101 121.638 120.570 -0.055 0.000 2.330 90 I HA 0.409 4.477 4.170 -0.169 0.000 0.289 90 I C -0.831 175.127 176.117 -0.265 0.000 1.001 90 I CA -0.611 60.619 61.300 -0.116 0.000 1.193 90 I CB 1.247 39.142 38.000 -0.175 0.000 1.345 90 I HN 0.365 nan 8.210 nan 0.000 0.461 91 Y N 5.852 126.080 120.300 -0.121 0.000 2.308 91 Y HA 0.425 4.873 4.550 -0.171 0.000 0.329 91 Y C -0.592 175.289 175.900 -0.033 0.000 1.111 91 Y CA -0.212 57.930 58.100 0.070 0.000 1.179 91 Y CB 0.907 39.484 38.460 0.195 0.000 1.201 91 Y HN 0.330 nan 8.280 nan 0.000 0.483 92 Y N 1.640 122.258 120.300 0.531 0.000 2.391 92 Y HA 0.478 4.935 4.550 -0.155 0.000 0.341 92 Y C 0.146 176.297 175.900 0.419 0.000 0.965 92 Y CA -1.512 56.868 58.100 0.466 0.000 1.067 92 Y CB 1.076 39.801 38.460 0.442 0.000 1.199 92 Y HN 0.739 nan 8.280 nan 0.000 0.450 93 c N 1.420 120.117 118.600 0.161 0.000 2.422 93 c HA 0.828 5.297 4.570 -0.169 0.000 0.364 93 c C -0.568 173.534 174.090 0.021 0.000 1.251 93 c CA -1.011 55.050 56.329 -0.448 0.000 2.441 93 c CB 0.462 42.324 42.510 -1.079 0.000 2.393 93 c HN 0.843 nan 8.230 nan 0.000 0.606 94 F N 1.678 121.434 119.950 -0.323 0.000 2.654 94 F HA 0.527 4.933 4.527 -0.202 0.000 0.314 94 F C -1.273 174.331 175.800 -0.325 0.000 1.116 94 F CA -0.425 57.377 58.000 -0.329 0.000 1.017 94 F CB 1.427 40.218 39.000 -0.347 0.000 1.285 94 F HN 0.870 nan 8.300 nan 0.000 0.448 95 Q N 3.655 122.817 119.800 -1.062 0.000 2.333 95 Q HA 0.674 4.913 4.340 -0.169 0.000 0.267 95 Q C -0.426 174.925 176.000 -1.083 0.000 1.012 95 Q CA -0.566 54.773 55.803 -0.774 0.000 0.824 95 Q CB 1.896 30.370 28.738 -0.440 0.000 1.290 95 Q HN 0.857 nan 8.270 nan 0.000 0.449 96 G N 1.343 109.842 108.800 -0.501 0.000 3.690 96 G HA2 0.153 4.011 3.960 -0.169 0.000 0.283 96 G HA3 0.153 4.011 3.960 -0.169 0.000 0.283 96 G C 0.223 174.993 174.900 -0.216 0.000 1.057 96 G CA -0.137 44.790 45.100 -0.289 0.000 0.821 96 G HN 0.581 nan 8.290 nan 0.000 0.526 97 S N 0.054 115.614 115.700 -0.234 0.000 2.441 97 S HA 0.149 4.517 4.470 -0.169 0.000 0.224 97 S C 0.528 174.886 174.600 -0.402 0.000 1.043 97 S CA 0.228 58.275 58.200 -0.255 0.000 0.948 97 S CB 0.080 63.022 63.200 -0.430 0.000 0.810 97 S HN 0.458 nan 8.310 nan 0.000 0.504 98 H N 0.390 119.435 119.070 -0.041 0.000 2.524 98 H HA 0.500 4.953 4.556 -0.172 0.000 0.353 98 H C -0.799 174.481 175.328 -0.079 0.000 1.136 98 H CA -0.642 55.376 56.048 -0.050 0.000 1.193 98 H CB 1.147 30.878 29.762 -0.052 0.000 1.558 98 H HN -0.060 nan 8.280 nan 0.000 0.515 99 V N 4.912 124.867 119.914 0.068 0.000 2.465 99 V HA 0.182 4.200 4.120 -0.169 0.000 0.279 99 V C -1.680 174.423 176.094 0.014 0.000 1.045 99 V CA -1.313 60.997 62.300 0.015 0.000 0.938 99 V CB 0.899 32.730 31.823 0.014 0.000 0.986 99 V HN 0.654 nan 8.190 nan 0.000 0.467 100 P HA 0.372 nan 4.420 nan 0.000 0.278 100 P C -0.769 176.497 177.300 -0.058 0.000 1.238 100 P CA -0.744 62.349 63.100 -0.012 0.000 0.794 100 P CB 0.552 32.254 31.700 0.003 0.000 0.955 101 L N 2.169 123.339 121.223 -0.088 0.000 2.485 101 L HA 0.285 4.523 4.340 -0.169 0.000 0.275 101 L C 1.164 177.876 176.870 -0.264 0.000 1.207 101 L CA 1.123 55.806 54.840 -0.261 0.000 0.855 101 L CB -0.589 41.392 42.059 -0.130 0.000 1.114 101 L HN 0.659 nan 8.230 nan 0.000 0.485 102 T N -0.517 113.710 114.554 -0.544 0.000 2.916 102 T HA 0.685 4.933 4.350 -0.169 0.000 0.305 102 T C -0.557 173.927 174.700 -0.360 0.000 1.119 102 T CA -0.721 61.220 62.100 -0.265 0.000 1.008 102 T CB 0.990 69.791 68.868 -0.113 0.000 1.129 102 T HN 0.061 nan 8.240 nan 0.000 0.480 103 F N 0.658 120.642 119.950 0.056 0.000 2.432 103 F HA 0.695 5.227 4.527 0.008 0.000 0.329 103 F C 1.393 177.262 175.800 0.115 0.000 1.076 103 F CA -0.398 57.693 58.000 0.153 0.000 1.018 103 F CB 1.379 40.453 39.000 0.123 0.000 1.201 103 F HN 1.012 nan 8.300 nan 0.000 0.489 104 G N 0.150 109.160 108.800 0.349 0.000 2.634 104 G HA2 0.372 4.231 3.960 -0.169 0.000 0.255 104 G HA3 0.372 4.231 3.960 -0.169 0.000 0.255 104 G C 0.685 175.802 174.900 0.362 0.000 1.205 104 G CA -0.086 45.179 45.100 0.275 0.000 0.884 104 G HN 0.900 nan 8.290 nan 0.000 0.549 105 A N -0.669 122.298 122.820 0.245 0.000 2.121 105 A HA 0.488 4.706 4.320 -0.169 0.000 0.218 105 A C 1.498 179.216 177.584 0.224 0.000 1.154 105 A CA 1.576 53.746 52.037 0.222 0.000 0.679 105 A CB -0.763 18.316 19.000 0.131 0.000 0.795 105 A HN 2.566 nan 8.150 nan 0.000 0.458 106 G N -2.239 106.642 108.800 0.135 0.000 3.069 106 G HA2 0.151 4.010 3.960 -0.169 0.000 0.686 106 G HA3 0.151 4.010 3.960 -0.169 0.000 0.686 106 G C -0.550 174.309 174.900 -0.068 0.000 1.161 106 G CA -0.363 44.608 45.100 -0.214 0.000 0.804 106 G HN 0.529 nan 8.290 nan 0.000 0.608 107 T N 2.348 116.887 114.554 -0.026 0.000 2.770 107 T HA 0.513 4.761 4.350 -0.169 0.000 0.283 107 T C 0.382 175.135 174.700 0.088 0.000 0.988 107 T CA -0.504 61.636 62.100 0.067 0.000 0.957 107 T CB 1.560 70.509 68.868 0.135 0.000 0.930 107 T HN 0.666 nan 8.240 nan 0.000 0.443 108 K N 3.824 124.267 120.400 0.070 0.000 2.263 108 K HA 0.353 4.571 4.320 -0.169 0.000 0.282 108 K C -0.575 176.106 176.600 0.134 0.000 1.089 108 K CA -0.731 55.616 56.287 0.100 0.000 0.907 108 K CB 0.254 32.798 32.500 0.074 0.000 1.148 108 K HN 0.356 nan 8.250 nan 0.000 0.470 109 L N 4.824 126.168 121.223 0.202 0.000 2.325 109 L HA 0.212 4.451 4.340 -0.169 0.000 0.284 109 L C -0.878 176.087 176.870 0.158 0.000 1.089 109 L CA 0.607 55.549 54.840 0.170 0.000 0.836 109 L CB 0.503 42.703 42.059 0.235 0.000 1.184 109 L HN 0.648 nan 8.230 nan 0.000 0.444 110 E N 3.931 124.215 120.200 0.139 0.000 2.263 110 E HA 0.405 4.654 4.350 -0.169 0.000 0.264 110 E C -1.082 175.594 176.600 0.127 0.000 0.923 110 E CA -0.981 55.512 56.400 0.155 0.000 0.802 110 E CB 2.114 31.953 29.700 0.232 0.000 1.228 110 E HN 0.479 nan 8.360 nan 0.000 0.417 111 L N 2.100 123.381 121.223 0.098 0.000 2.319 111 L HA 0.171 4.410 4.340 -0.169 0.000 0.280 111 L C 0.212 177.103 176.870 0.034 0.000 1.099 111 L CA 0.077 54.943 54.840 0.043 0.000 0.828 111 L CB 0.719 42.775 42.059 -0.005 0.000 1.150 111 L HN 0.656 nan 8.230 nan 0.000 0.442 112 E N 5.877 126.085 120.200 0.014 0.000 2.373 112 E HA 0.285 4.534 4.350 -0.169 0.000 0.263 112 E C -0.668 175.803 176.600 -0.215 0.000 1.073 112 E CA -0.359 56.027 56.400 -0.023 0.000 0.894 112 E CB 1.080 30.803 29.700 0.037 0.000 1.008 112 E HN 0.528 nan 8.360 nan 0.000 0.420 113 R N 1.217 121.445 120.500 -0.453 0.000 2.752 113 R HA 0.498 4.737 4.340 -0.169 0.000 0.271 113 R C -1.611 174.482 176.300 -0.344 0.000 1.026 113 R CA -0.553 55.244 56.100 -0.505 0.000 0.901 113 R CB 1.622 31.400 30.300 -0.869 0.000 1.243 113 R HN 0.578 nan 8.270 nan 0.000 0.463 114 A N 1.515 124.240 122.820 -0.158 0.000 2.388 114 A HA 0.239 4.457 4.320 -0.169 0.000 0.257 114 A C -0.705 176.959 177.584 0.132 0.000 1.095 114 A CA -0.229 51.811 52.037 0.006 0.000 0.791 114 A CB 0.178 19.188 19.000 0.018 0.000 1.029 114 A HN 0.614 nan 8.150 nan 0.000 0.489 115 D N 0.712 121.263 120.400 0.251 0.000 2.525 115 D HA 0.394 4.932 4.640 -0.169 0.000 0.235 115 D C 0.201 176.676 176.300 0.291 0.000 1.137 115 D CA 1.677 55.889 54.000 0.354 0.000 0.868 115 D CB 0.648 41.594 40.800 0.243 0.000 1.180 115 D HN 0.765 nan 8.370 nan 0.000 0.465 116 A N 1.238 124.286 122.820 0.380 0.000 2.449 116 A HA 0.732 4.951 4.320 -0.169 0.000 0.302 116 A C -0.474 177.297 177.584 0.311 0.000 1.048 116 A CA -0.671 51.535 52.037 0.282 0.000 0.708 116 A CB 1.558 20.688 19.000 0.217 0.000 1.274 116 A HN 0.564 nan 8.150 nan 0.000 0.410 117 A N 2.778 125.731 122.820 0.223 0.000 2.351 117 A HA 0.722 4.940 4.320 -0.169 0.000 0.257 117 A C -2.406 175.235 177.584 0.095 0.000 1.087 117 A CA -1.335 50.802 52.037 0.167 0.000 0.798 117 A CB -0.427 18.654 19.000 0.136 0.000 1.033 117 A HN 0.566 nan 8.150 nan 0.000 0.488 118 P HA 0.202 nan 4.420 nan 0.000 0.271 118 P C -0.428 176.919 177.300 0.078 0.000 1.216 118 P CA 0.097 63.238 63.100 0.068 0.000 0.776 118 P CB 0.434 32.043 31.700 -0.152 0.000 0.881 119 T N 2.256 116.883 114.554 0.122 0.000 2.728 119 T HA 0.288 4.537 4.350 -0.169 0.000 0.296 119 T C 0.126 174.889 174.700 0.106 0.000 0.940 119 T CA -0.262 61.896 62.100 0.096 0.000 1.013 119 T CB 0.097 69.025 68.868 0.099 0.000 0.912 119 T HN 0.065 nan 8.240 nan 0.000 0.484 120 V N 3.837 123.791 119.914 0.066 0.000 2.427 120 V HA 0.526 4.545 4.120 -0.169 0.000 0.286 120 V C 0.131 176.263 176.094 0.062 0.000 1.034 120 V CA -0.666 61.669 62.300 0.059 0.000 0.893 120 V CB 1.624 33.441 31.823 -0.010 0.000 0.982 120 V HN 0.917 nan 8.190 nan 0.000 0.452 121 S N 5.236 121.007 115.700 0.118 0.000 2.532 121 S HA 0.670 5.039 4.470 -0.169 0.000 0.299 121 S C -0.547 174.023 174.600 -0.050 0.000 1.105 121 S CA -0.397 57.826 58.200 0.038 0.000 1.018 121 S CB 1.839 65.188 63.200 0.249 0.000 1.021 121 S HN 0.684 nan 8.310 nan 0.000 0.483 122 I N 2.680 123.090 120.570 -0.268 0.000 2.607 122 I HA 0.678 4.747 4.170 -0.169 0.000 0.305 122 I C -1.819 173.973 176.117 -0.541 0.000 0.995 122 I CA -1.187 60.022 61.300 -0.151 0.000 1.148 122 I CB 1.064 39.108 38.000 0.072 0.000 1.323 122 I HN 0.595 nan 8.210 nan 0.000 0.461 123 F N 6.630 126.587 119.950 0.012 0.000 2.585 123 F HA 0.465 4.890 4.527 -0.169 0.000 0.319 123 F C -2.263 173.420 175.800 -0.195 0.000 1.165 123 F CA -1.867 56.055 58.000 -0.131 0.000 0.949 123 F CB 1.603 40.509 39.000 -0.155 0.000 1.218 123 F HN 0.249 nan 8.300 nan 0.000 0.453 124 P HA 0.201 nan 4.420 nan 0.000 0.274 124 P C -2.667 174.487 177.300 -0.243 0.000 1.246 124 P CA -1.502 61.283 63.100 -0.526 0.000 0.795 124 P CB 0.107 31.251 31.700 -0.927 0.000 1.006 125 P HA -0.019 nan 4.420 nan 0.000 0.265 125 P C 0.361 177.544 177.300 -0.194 0.000 1.187 125 P CA 0.433 63.351 63.100 -0.304 0.000 0.766 125 P CB -0.002 31.375 31.700 -0.538 0.000 0.820 126 S N 1.119 116.736 115.700 -0.139 0.000 2.584 126 S HA 0.046 4.414 4.470 -0.169 0.000 0.270 126 S C 1.395 175.946 174.600 -0.082 0.000 1.346 126 S CA 0.165 58.311 58.200 -0.091 0.000 1.018 126 S CB 0.194 63.351 63.200 -0.072 0.000 0.899 126 S HN 0.482 nan 8.310 nan 0.000 0.542 127 S N 1.185 116.854 115.700 -0.052 0.000 2.399 127 S HA -0.159 4.209 4.470 -0.169 0.000 0.231 127 S C 1.439 176.018 174.600 -0.036 0.000 1.022 127 S CA 1.038 59.217 58.200 -0.035 0.000 0.983 127 S CB -0.775 62.414 63.200 -0.018 0.000 0.803 127 S HN 0.849 nan 8.310 nan 0.000 0.480 128 E N 1.466 121.643 120.200 -0.038 0.000 2.077 128 E HA -0.239 4.009 4.350 -0.169 0.000 0.193 128 E C 2.333 178.906 176.600 -0.045 0.000 0.989 128 E CA 1.316 57.695 56.400 -0.036 0.000 0.800 128 E CB -0.262 29.418 29.700 -0.034 0.000 0.746 128 E HN 0.715 nan 8.360 nan 0.000 0.452 129 Q N 0.944 120.706 119.800 -0.063 0.000 2.079 129 Q HA -0.144 4.095 4.340 -0.169 0.000 0.200 129 Q C 2.325 178.281 176.000 -0.074 0.000 0.974 129 Q CA 0.849 56.607 55.803 -0.075 0.000 0.840 129 Q CB 0.014 28.690 28.738 -0.103 0.000 0.898 129 Q HN 0.276 nan 8.270 nan 0.000 0.430 130 L N -0.050 121.125 121.223 -0.079 0.000 2.042 130 L HA -0.196 4.043 4.340 -0.169 0.000 0.210 130 L C 2.625 179.479 176.870 -0.027 0.000 1.076 130 L CA 1.553 56.359 54.840 -0.057 0.000 0.749 130 L CB -0.724 41.312 42.059 -0.038 0.000 0.893 130 L HN 0.303 nan 8.230 nan 0.000 0.432 131 T N -0.833 113.707 114.554 -0.024 0.000 2.803 131 T HA -0.167 4.082 4.350 -0.169 0.000 0.269 131 T C 1.906 176.597 174.700 -0.015 0.000 1.052 131 T CA 1.679 63.770 62.100 -0.014 0.000 1.136 131 T CB -0.114 68.745 68.868 -0.014 0.000 0.864 131 T HN 0.559 nan 8.240 nan 0.000 0.467 132 S N -0.627 115.059 115.700 -0.024 0.000 2.593 132 S HA 0.365 4.733 4.470 -0.169 0.000 0.217 132 S C 1.615 176.203 174.600 -0.021 0.000 0.966 132 S CA 0.758 58.945 58.200 -0.022 0.000 0.914 132 S CB 0.054 63.237 63.200 -0.027 0.000 0.776 132 S HN 0.791 nan 8.310 nan 0.000 0.523 133 G N -0.248 108.540 108.800 -0.020 0.000 2.141 133 G HA2 -0.025 3.834 3.960 -0.169 0.000 0.231 133 G HA3 -0.025 3.834 3.960 -0.169 0.000 0.231 133 G C 0.276 175.161 174.900 -0.023 0.000 0.984 133 G CA -0.257 44.835 45.100 -0.013 0.000 0.660 133 G HN 1.132 nan 8.290 nan 0.000 0.525 134 G N -1.145 107.628 108.800 -0.046 0.000 2.511 134 G HA2 0.904 4.762 3.960 -0.169 0.000 0.318 134 G HA3 0.904 4.762 3.960 -0.169 0.000 0.318 134 G C -0.358 174.470 174.900 -0.120 0.000 1.210 134 G CA -0.181 44.879 45.100 -0.067 0.000 0.969 134 G HN 1.714 nan 8.290 nan 0.000 0.484 135 A N 0.562 123.288 122.820 -0.156 0.000 2.768 135 A HA 0.653 4.871 4.320 -0.169 0.000 0.298 135 A C -0.353 177.061 177.584 -0.283 0.000 1.159 135 A CA -0.420 51.437 52.037 -0.300 0.000 0.783 135 A CB 0.782 19.557 19.000 -0.374 0.000 1.333 135 A HN 0.689 nan 8.150 nan 0.000 0.412 136 S N 0.932 116.475 115.700 -0.261 0.000 2.442 136 S HA 0.569 4.937 4.470 -0.169 0.000 0.297 136 S C 0.036 174.496 174.600 -0.234 0.000 1.131 136 S CA -0.475 57.590 58.200 -0.224 0.000 1.092 136 S CB 1.424 64.527 63.200 -0.162 0.000 0.998 136 S HN 0.612 nan 8.310 nan 0.000 0.478 137 V N 4.128 123.896 119.914 -0.242 0.000 2.427 137 V HA 0.483 4.502 4.120 -0.169 0.000 0.286 137 V C -0.123 175.974 176.094 0.006 0.000 1.034 137 V CA -0.596 61.647 62.300 -0.095 0.000 0.893 137 V CB 1.383 33.167 31.823 -0.065 0.000 0.982 137 V HN 0.645 nan 8.190 nan 0.000 0.452 138 V N 3.634 123.644 119.914 0.160 0.000 2.628 138 V HA 0.483 4.501 4.120 -0.169 0.000 0.306 138 V C -0.381 175.846 176.094 0.222 0.000 1.045 138 V CA -0.480 61.882 62.300 0.103 0.000 0.905 138 V CB 1.947 33.641 31.823 -0.214 0.000 0.997 138 V HN 0.992 nan 8.190 nan 0.000 0.436 139 c N 5.654 124.341 118.600 0.145 0.000 2.397 139 c HA 0.708 5.177 4.570 -0.169 0.000 0.325 139 c C -0.828 173.253 174.090 -0.014 0.000 1.201 139 c CA -0.695 55.668 56.329 0.057 0.000 1.377 139 c CB 0.067 42.554 42.510 -0.038 0.000 2.038 139 c HN 0.670 nan 8.230 nan 0.000 0.457 140 F N 5.692 125.774 119.950 0.220 0.000 2.408 140 F HA 0.627 5.052 4.527 -0.170 0.000 0.344 140 F C 0.021 175.884 175.800 0.105 0.000 1.112 140 F CA -0.977 57.112 58.000 0.148 0.000 1.096 140 F CB 1.115 40.224 39.000 0.182 0.000 1.129 140 F HN 0.235 nan 8.300 nan 0.000 0.486 141 L N 4.928 126.330 121.223 0.299 0.000 2.337 141 L HA 0.388 4.627 4.340 -0.169 0.000 0.269 141 L C -0.474 176.621 176.870 0.375 0.000 1.018 141 L CA -0.362 54.614 54.840 0.226 0.000 0.876 141 L CB 0.276 42.378 42.059 0.070 0.000 1.236 141 L HN 0.410 nan 8.230 nan 0.000 0.436 142 N N 2.209 121.084 118.700 0.291 0.000 2.405 142 N HA 0.346 4.984 4.740 -0.169 0.000 0.299 142 N C -0.125 175.504 175.510 0.197 0.000 1.075 142 N CA -0.663 52.512 53.050 0.208 0.000 0.884 142 N CB 1.206 39.756 38.487 0.104 0.000 1.194 142 N HN 0.405 nan 8.380 nan 0.000 0.491 143 N N -0.268 118.464 118.700 0.054 0.000 2.746 143 N HA -0.205 4.434 4.740 -0.169 0.000 0.250 143 N C -1.221 174.342 175.510 0.089 0.000 1.055 143 N CA 0.540 53.593 53.050 0.005 0.000 0.699 143 N CB -1.588 36.917 38.487 0.029 0.000 0.919 143 N HN 0.480 nan 8.380 nan 0.000 0.548 144 F N -1.930 118.072 119.950 0.087 0.000 2.541 144 F HA 0.844 5.269 4.527 -0.171 0.000 0.331 144 F C -0.172 175.782 175.800 0.257 0.000 1.057 144 F CA -1.383 56.643 58.000 0.044 0.000 0.975 144 F CB 1.124 39.966 39.000 -0.263 0.000 1.246 144 F HN 0.002 nan 8.300 nan 0.000 0.484 145 Y N 1.283 121.816 120.300 0.389 0.000 2.480 145 Y HA 0.510 4.958 4.550 -0.170 0.000 0.329 145 Y C -3.013 173.208 175.900 0.536 0.000 1.127 145 Y CA -2.316 56.036 58.100 0.420 0.000 1.037 145 Y CB 2.397 41.006 38.460 0.249 0.000 1.320 145 Y HN 0.443 nan 8.280 nan 0.000 0.446 146 P HA 0.195 nan 4.420 nan 0.000 0.279 146 P C 0.058 177.345 177.300 -0.022 0.000 1.282 146 P CA -0.311 62.365 63.100 -0.708 0.000 0.788 146 P CB 0.960 32.340 31.700 -0.532 0.000 1.139 147 K N -0.292 119.895 120.400 -0.355 0.000 2.209 147 K HA -0.074 4.145 4.320 -0.169 0.000 0.204 147 K C -0.182 176.453 176.600 0.059 0.000 1.048 147 K CA 1.010 57.061 56.287 -0.393 0.000 0.940 147 K CB -0.276 31.622 32.500 -1.004 0.000 0.729 147 K HN 0.428 nan 8.250 nan 0.000 0.451 148 D N 1.152 121.556 120.400 0.007 0.000 2.390 148 D HA 0.135 4.674 4.640 -0.169 0.000 0.249 148 D C -0.124 176.263 176.300 0.144 0.000 1.144 148 D CA 0.548 54.560 54.000 0.019 0.000 0.880 148 D CB 1.243 42.011 40.800 -0.054 0.000 1.182 148 D HN 0.196 nan 8.370 nan 0.000 0.451 149 I N 1.368 122.011 120.570 0.121 0.000 2.897 149 I HA 0.165 4.234 4.170 -0.169 0.000 0.299 149 I C -1.800 174.376 176.117 0.100 0.000 1.527 149 I CA -0.729 60.614 61.300 0.072 0.000 0.979 149 I CB 2.320 40.214 38.000 -0.177 0.000 1.360 149 I HN 0.177 nan 8.210 nan 0.000 0.495 150 N N 3.699 122.421 118.700 0.036 0.000 2.249 150 N HA 0.608 5.247 4.740 -0.169 0.000 0.296 150 N C -1.612 173.891 175.510 -0.012 0.000 1.051 150 N CA -0.354 52.724 53.050 0.048 0.000 0.815 150 N CB 2.948 41.454 38.487 0.032 0.000 1.487 150 N HN 0.193 nan 8.380 nan 0.000 0.475 151 V N 1.765 121.678 119.914 -0.003 0.000 2.680 151 V HA 0.471 4.490 4.120 -0.169 0.000 0.309 151 V C -0.372 175.683 176.094 -0.066 0.000 1.052 151 V CA -0.633 61.613 62.300 -0.091 0.000 0.908 151 V CB 2.306 34.050 31.823 -0.131 0.000 1.001 151 V HN 0.480 nan 8.190 nan 0.000 0.431 152 K N 3.029 123.342 120.400 -0.145 0.000 2.371 152 K HA 0.498 4.716 4.320 -0.169 0.000 0.251 152 K C -1.753 174.740 176.600 -0.179 0.000 0.934 152 K CA -0.517 55.729 56.287 -0.068 0.000 0.798 152 K CB 2.474 34.950 32.500 -0.039 0.000 1.204 152 K HN 0.543 nan 8.250 nan 0.000 0.427 153 W N 2.234 123.533 121.300 -0.002 0.000 2.478 153 W HA 0.374 4.931 4.660 -0.171 0.000 0.318 153 W C -0.096 176.403 176.519 -0.035 0.000 1.062 153 W CA -0.497 56.846 57.345 -0.003 0.000 1.210 153 W CB 1.315 30.788 29.460 0.022 0.000 1.325 153 W HN 0.144 nan 8.180 nan 0.000 0.496 154 K N 4.394 124.891 120.400 0.162 0.000 2.345 154 K HA 0.581 4.800 4.320 -0.169 0.000 0.255 154 K C -0.962 175.604 176.600 -0.057 0.000 0.934 154 K CA -0.847 55.454 56.287 0.024 0.000 0.801 154 K CB 2.082 34.557 32.500 -0.042 0.000 1.137 154 K HN 0.369 nan 8.250 nan 0.000 0.424 155 I N 2.807 123.273 120.570 -0.173 0.000 2.382 155 I HA 0.095 4.163 4.170 -0.169 0.000 0.286 155 I C -0.619 175.246 176.117 -0.420 0.000 1.002 155 I CA -0.550 60.497 61.300 -0.422 0.000 1.135 155 I CB 1.486 39.217 38.000 -0.449 0.000 1.288 155 I HN 0.637 nan 8.210 nan 0.000 0.448 156 D N 5.430 125.590 120.400 -0.400 0.000 2.686 156 D HA -0.195 4.344 4.640 -0.169 0.000 0.235 156 D C 1.189 177.381 176.300 -0.180 0.000 1.160 156 D CA 1.760 55.607 54.000 -0.254 0.000 0.645 156 D CB -0.924 39.745 40.800 -0.218 0.000 1.039 156 D HN 1.130 nan 8.370 nan 0.000 0.423 157 G N -0.943 107.762 108.800 -0.158 0.000 2.155 157 G HA2 -0.298 3.560 3.960 -0.169 0.000 0.257 157 G HA3 -0.298 3.560 3.960 -0.169 0.000 0.257 157 G C 0.289 175.133 174.900 -0.094 0.000 0.983 157 G CA 0.732 45.769 45.100 -0.106 0.000 0.676 157 G HN 0.983 nan 8.290 nan 0.000 0.528 158 S N -0.346 115.282 115.700 -0.120 0.000 2.449 158 S HA 0.533 4.902 4.470 -0.169 0.000 0.310 158 S C 0.061 174.620 174.600 -0.067 0.000 1.096 158 S CA -0.203 57.939 58.200 -0.098 0.000 1.095 158 S CB 1.375 64.493 63.200 -0.137 0.000 1.007 158 S HN 0.437 nan 8.310 nan 0.000 0.474 159 E N 2.821 123.003 120.200 -0.031 0.000 2.299 159 E HA 0.155 4.404 4.350 -0.169 0.000 0.272 159 E C -0.260 176.354 176.600 0.022 0.000 1.043 159 E CA -0.293 56.112 56.400 0.009 0.000 0.895 159 E CB 0.444 30.152 29.700 0.014 0.000 1.011 159 E HN 0.439 nan 8.360 nan 0.000 0.432 160 R N 3.206 123.746 120.500 0.066 0.000 2.295 160 R HA 0.055 4.293 4.340 -0.169 0.000 0.324 160 R C 0.564 176.924 176.300 0.100 0.000 0.968 160 R CA -0.237 55.900 56.100 0.061 0.000 0.837 160 R CB 0.856 31.184 30.300 0.047 0.000 1.133 160 R HN 0.589 nan 8.270 nan 0.000 0.450 161 Q N 3.089 122.928 119.800 0.065 0.000 2.442 161 Q HA 0.043 4.282 4.340 -0.169 0.000 0.228 161 Q C -0.389 175.642 176.000 0.051 0.000 0.902 161 Q CA 0.426 56.276 55.803 0.079 0.000 0.933 161 Q CB -0.357 28.420 28.738 0.065 0.000 1.071 161 Q HN 0.634 nan 8.270 nan 0.000 0.562 162 N N 0.743 119.459 118.700 0.026 0.000 2.503 162 N HA 0.256 4.895 4.740 -0.169 0.000 0.267 162 N C 0.868 176.366 175.510 -0.019 0.000 1.214 162 N CA 1.067 54.124 53.050 0.011 0.000 0.959 162 N CB 0.877 39.371 38.487 0.012 0.000 1.142 162 N HN 0.387 nan 8.380 nan 0.000 0.455 163 G N -0.630 108.155 108.800 -0.026 0.000 2.159 163 G HA2 -0.228 3.631 3.960 -0.169 0.000 0.256 163 G HA3 -0.228 3.631 3.960 -0.169 0.000 0.256 163 G C -0.510 174.327 174.900 -0.105 0.000 0.977 163 G CA 0.371 45.435 45.100 -0.061 0.000 0.652 163 G HN 0.635 nan 8.290 nan 0.000 0.531 164 V N 1.504 121.379 119.914 -0.066 0.000 2.370 164 V HA 0.682 4.701 4.120 -0.169 0.000 0.279 164 V C 0.455 176.558 176.094 0.015 0.000 1.029 164 V CA -0.515 61.748 62.300 -0.061 0.000 0.870 164 V CB 1.614 33.458 31.823 0.034 0.000 0.984 164 V HN 0.296 nan 8.190 nan 0.000 0.451 165 L N 5.265 126.493 121.223 0.008 0.000 2.356 165 L HA 0.608 4.847 4.340 -0.169 0.000 0.277 165 L C -0.589 176.293 176.870 0.021 0.000 0.996 165 L CA -0.551 54.307 54.840 0.031 0.000 0.822 165 L CB 2.024 44.091 42.059 0.014 0.000 1.256 165 L HN 0.547 nan 8.230 nan 0.000 0.413 166 N N 1.355 120.055 118.700 -0.001 0.000 2.405 166 N HA 0.546 5.184 4.740 -0.169 0.000 0.299 166 N C -0.973 174.393 175.510 -0.240 0.000 1.075 166 N CA -0.401 52.523 53.050 -0.209 0.000 0.884 166 N CB 2.261 40.515 38.487 -0.388 0.000 1.194 166 N HN 0.438 nan 8.380 nan 0.000 0.491 167 S N 0.812 116.293 115.700 -0.365 0.000 2.541 167 S HA 0.620 4.989 4.470 -0.169 0.000 0.280 167 S C -1.702 172.770 174.600 -0.214 0.000 1.112 167 S CA -0.738 57.393 58.200 -0.116 0.000 0.925 167 S CB 0.703 63.921 63.200 0.030 0.000 1.067 167 S HN 0.410 nan 8.310 nan 0.000 0.479 168 W N 3.161 124.545 121.300 0.139 0.000 2.666 168 W HA 0.347 4.910 4.660 -0.162 0.000 0.334 168 W C 0.485 177.084 176.519 0.134 0.000 1.051 168 W CA -0.759 56.682 57.345 0.161 0.000 1.224 168 W CB 1.786 31.343 29.460 0.162 0.000 1.405 168 W HN 0.794 nan 8.180 nan 0.000 0.513 169 T N -1.099 113.647 114.554 0.321 0.000 2.816 169 T HA 0.176 4.424 4.350 -0.169 0.000 0.282 169 T C 0.089 174.941 174.700 0.253 0.000 0.993 169 T CA -0.599 61.621 62.100 0.201 0.000 0.994 169 T CB 1.421 70.341 68.868 0.086 0.000 1.025 169 T HN 0.172 nan 8.240 nan 0.000 0.529 170 D N 0.433 120.922 120.400 0.148 0.000 2.377 170 D HA 0.115 4.653 4.640 -0.169 0.000 0.245 170 D C 0.386 176.643 176.300 -0.072 0.000 1.196 170 D CA -0.269 53.805 54.000 0.123 0.000 0.962 170 D CB 0.520 41.364 40.800 0.074 0.000 1.127 170 D HN 0.661 nan 8.370 nan 0.000 0.471 171 Q N 0.956 120.607 119.800 -0.247 0.000 2.283 171 Q HA -0.076 4.163 4.340 -0.169 0.000 0.301 171 Q C -0.113 175.697 176.000 -0.318 0.000 1.063 171 Q CA 0.267 55.686 55.803 -0.639 0.000 0.952 171 Q CB 0.532 28.965 28.738 -0.509 0.000 1.166 171 Q HN 0.322 nan 8.270 nan 0.000 0.381 172 D N 1.576 121.784 120.400 -0.320 0.000 2.424 172 D HA -0.051 4.488 4.640 -0.169 0.000 0.244 172 D C 0.599 176.818 176.300 -0.136 0.000 1.134 172 D CA 0.415 54.306 54.000 -0.181 0.000 0.881 172 D CB 1.006 41.709 40.800 -0.161 0.000 1.191 172 D HN 0.725 nan 8.370 nan 0.000 0.445 173 S N 3.295 118.940 115.700 -0.092 0.000 2.461 173 S HA -0.111 4.257 4.470 -0.169 0.000 0.228 173 S C 1.606 176.169 174.600 -0.062 0.000 1.005 173 S CA 0.506 58.666 58.200 -0.067 0.000 0.942 173 S CB 0.293 63.464 63.200 -0.047 0.000 0.776 173 S HN 0.555 nan 8.310 nan 0.000 0.514 174 K N 1.706 122.067 120.400 -0.066 0.000 2.108 174 K HA -0.027 4.191 4.320 -0.169 0.000 0.204 174 K C 1.075 177.637 176.600 -0.063 0.000 1.036 174 K CA 1.444 57.698 56.287 -0.056 0.000 0.965 174 K CB 0.021 32.492 32.500 -0.049 0.000 0.804 174 K HN 0.476 nan 8.250 nan 0.000 0.454 175 D N -1.426 118.927 120.400 -0.077 0.000 2.433 175 D HA 0.100 4.639 4.640 -0.169 0.000 0.211 175 D C -0.140 176.090 176.300 -0.116 0.000 1.114 175 D CA 0.037 53.988 54.000 -0.081 0.000 0.837 175 D CB 0.761 41.524 40.800 -0.061 0.000 0.984 175 D HN 0.064 nan 8.370 nan 0.000 0.505 176 S N -0.796 114.820 115.700 -0.141 0.000 3.382 176 S HA -0.182 4.186 4.470 -0.169 0.000 0.293 176 S C 0.603 175.076 174.600 -0.211 0.000 1.262 176 S CA 1.086 59.174 58.200 -0.188 0.000 0.969 176 S CB -2.412 60.675 63.200 -0.188 0.000 1.136 176 S HN 0.834 nan 8.310 nan 0.000 0.635 177 T N -1.178 113.268 114.554 -0.181 0.000 2.862 177 T HA 0.707 4.955 4.350 -0.169 0.000 0.276 177 T C -0.169 174.306 174.700 -0.374 0.000 0.974 177 T CA -0.517 61.510 62.100 -0.123 0.000 0.966 177 T CB 0.782 69.603 68.868 -0.077 0.000 1.072 177 T HN 0.171 nan 8.240 nan 0.000 0.538 178 Y N -0.611 119.487 120.300 -0.337 0.000 2.487 178 Y HA 0.621 5.068 4.550 -0.172 0.000 0.337 178 Y C 0.579 175.995 175.900 -0.807 0.000 1.076 178 Y CA -0.721 57.081 58.100 -0.496 0.000 1.115 178 Y CB 2.437 40.587 38.460 -0.517 0.000 1.235 178 Y HN 0.774 nan 8.280 nan 0.000 0.468 179 S N 2.584 118.163 115.700 -0.201 0.000 2.634 179 S HA 0.804 5.173 4.470 -0.169 0.000 0.296 179 S C -1.038 173.703 174.600 0.234 0.000 1.104 179 S CA -1.000 57.193 58.200 -0.012 0.000 0.920 179 S CB 1.879 65.086 63.200 0.011 0.000 1.111 179 S HN 0.620 nan 8.310 nan 0.000 0.493 180 M N 0.326 120.117 119.600 0.318 0.000 2.484 180 M HA 0.766 5.145 4.480 -0.169 0.000 0.289 180 M C -0.985 175.343 176.300 0.046 0.000 1.206 180 M CA -0.574 54.726 55.300 -0.001 0.000 0.892 180 M CB 2.220 34.596 32.600 -0.374 0.000 1.712 180 M HN 0.547 nan 8.290 nan 0.000 0.462 181 S N 1.361 117.041 115.700 -0.034 0.000 2.501 181 S HA 0.827 5.196 4.470 -0.169 0.000 0.301 181 S C -0.742 173.847 174.600 -0.019 0.000 1.096 181 S CA -0.619 57.660 58.200 0.132 0.000 1.063 181 S CB 1.823 65.159 63.200 0.226 0.000 1.042 181 S HN 0.875 nan 8.310 nan 0.000 0.494 182 S N 1.348 117.094 115.700 0.077 0.000 2.672 182 S HA 0.663 5.031 4.470 -0.169 0.000 0.291 182 S C -1.223 173.550 174.600 0.288 0.000 1.145 182 S CA -0.466 57.833 58.200 0.166 0.000 1.013 182 S CB 1.219 64.562 63.200 0.238 0.000 1.017 182 S HN 0.839 nan 8.310 nan 0.000 0.487 183 T N 4.822 119.457 114.554 0.135 0.000 2.809 183 T HA 0.458 4.706 4.350 -0.169 0.000 0.284 183 T C -0.991 173.557 174.700 -0.254 0.000 0.992 183 T CA -0.435 61.650 62.100 -0.026 0.000 0.957 183 T CB 1.145 69.983 68.868 -0.050 0.000 0.942 183 T HN 0.522 nan 8.240 nan 0.000 0.439 184 L N 3.906 124.761 121.223 -0.615 0.000 2.265 184 L HA 0.590 4.829 4.340 -0.169 0.000 0.289 184 L C -0.287 176.342 176.870 -0.402 0.000 1.033 184 L CA 0.231 54.618 54.840 -0.754 0.000 0.814 184 L CB 0.846 42.040 42.059 -1.440 0.000 1.203 184 L HN 0.559 nan 8.230 nan 0.000 0.423 185 T N 6.756 121.160 114.554 -0.250 0.000 2.771 185 T HA 0.686 4.935 4.350 -0.169 0.000 0.281 185 T C -0.274 174.364 174.700 -0.104 0.000 0.982 185 T CA -0.271 61.733 62.100 -0.160 0.000 0.978 185 T CB 0.719 69.520 68.868 -0.113 0.000 0.930 185 T HN 0.491 nan 8.240 nan 0.000 0.447 186 L N 1.848 123.024 121.223 -0.079 0.000 2.303 186 L HA 0.649 4.888 4.340 -0.169 0.000 0.256 186 L C 0.741 177.607 176.870 -0.007 0.000 1.034 186 L CA -1.408 53.428 54.840 -0.008 0.000 0.832 186 L CB 2.069 44.172 42.059 0.073 0.000 1.403 186 L HN 0.604 nan 8.230 nan 0.000 0.419 187 T N -3.171 111.400 114.554 0.029 0.000 2.868 187 T HA 0.150 4.399 4.350 -0.169 0.000 0.292 187 T C 0.775 175.512 174.700 0.061 0.000 1.028 187 T CA -0.539 61.577 62.100 0.027 0.000 1.059 187 T CB 1.621 70.507 68.868 0.030 0.000 0.991 187 T HN 0.747 nan 8.240 nan 0.000 0.531 188 K N 0.710 121.137 120.400 0.044 0.000 2.032 188 K HA -0.192 4.026 4.320 -0.169 0.000 0.209 188 K C 1.509 178.189 176.600 0.133 0.000 1.048 188 K CA 1.839 58.178 56.287 0.086 0.000 0.927 188 K CB -0.295 32.232 32.500 0.045 0.000 0.712 188 K HN 0.641 nan 8.250 nan 0.000 0.441 189 D N 0.557 121.003 120.400 0.076 0.000 2.123 189 D HA -0.188 4.351 4.640 -0.169 0.000 0.196 189 D C 1.892 178.225 176.300 0.055 0.000 0.992 189 D CA 1.356 55.389 54.000 0.054 0.000 0.833 189 D CB -0.118 40.699 40.800 0.028 0.000 0.954 189 D HN 0.380 nan 8.370 nan 0.000 0.455 190 E N 0.205 120.453 120.200 0.080 0.000 2.077 190 E HA -0.229 4.020 4.350 -0.169 0.000 0.193 190 E C 2.113 178.816 176.600 0.171 0.000 0.989 190 E CA 0.958 57.418 56.400 0.099 0.000 0.800 190 E CB -0.655 29.117 29.700 0.120 0.000 0.746 190 E HN 0.372 nan 8.360 nan 0.000 0.452 191 Y N 1.243 121.598 120.300 0.092 0.000 2.207 191 Y HA -0.105 4.344 4.550 -0.169 0.000 0.287 191 Y C 1.443 177.439 175.900 0.159 0.000 1.156 191 Y CA 2.094 60.286 58.100 0.153 0.000 1.182 191 Y CB -0.006 38.476 38.460 0.036 0.000 0.979 191 Y HN 0.142 nan 8.280 nan 0.000 0.521 192 E N -0.468 119.751 120.200 0.033 0.000 2.489 192 E HA -0.005 4.244 4.350 -0.169 0.000 0.193 192 E C 1.682 178.205 176.600 -0.129 0.000 1.057 192 E CA -0.048 56.307 56.400 -0.076 0.000 0.866 192 E CB 0.104 29.817 29.700 0.021 0.000 0.916 192 E HN 0.498 nan 8.360 nan 0.000 0.500 193 R N -0.055 120.317 120.500 -0.212 0.000 2.276 193 R HA 0.094 4.333 4.340 -0.169 0.000 0.196 193 R C 0.434 176.392 176.300 -0.570 0.000 0.961 193 R CA 0.474 56.329 56.100 -0.408 0.000 1.024 193 R CB 0.334 30.304 30.300 -0.550 0.000 0.940 193 R HN 0.119 nan 8.270 nan 0.000 0.480 194 H N -1.753 117.277 119.070 -0.066 0.000 2.834 194 H HA 0.196 4.650 4.556 -0.169 0.000 0.369 194 H C -0.070 175.178 175.328 -0.132 0.000 1.174 194 H CA -0.763 55.208 56.048 -0.129 0.000 1.165 194 H CB 1.896 31.532 29.762 -0.211 0.000 1.820 194 H HN -0.151 nan 8.280 nan 0.000 0.558 195 N N -0.105 118.567 118.700 -0.047 0.000 2.612 195 N HA -0.071 4.568 4.740 -0.169 0.000 0.224 195 N C -0.350 175.110 175.510 -0.084 0.000 1.051 195 N CA 0.337 53.370 53.050 -0.028 0.000 0.889 195 N CB 0.579 39.053 38.487 -0.022 0.000 1.449 195 N HN 0.443 nan 8.380 nan 0.000 0.442 196 S N -0.260 115.278 115.700 -0.270 0.000 2.457 196 S HA 0.434 4.802 4.470 -0.169 0.000 0.289 196 S C -1.226 173.018 174.600 -0.592 0.000 1.163 196 S CA -0.609 57.412 58.200 -0.297 0.000 1.078 196 S CB 0.464 63.544 63.200 -0.200 0.000 0.987 196 S HN 0.207 nan 8.310 nan 0.000 0.482 197 Y N 1.098 121.138 120.300 -0.433 0.000 2.350 197 Y HA 0.539 4.988 4.550 -0.170 0.000 0.338 197 Y C 0.322 176.045 175.900 -0.294 0.000 0.961 197 Y CA -0.610 57.260 58.100 -0.385 0.000 1.100 197 Y CB 2.569 40.644 38.460 -0.642 0.000 1.179 197 Y HN 0.697 nan 8.280 nan 0.000 0.454 198 T N 2.620 117.189 114.554 0.025 0.000 2.881 198 T HA 0.274 4.522 4.350 -0.169 0.000 0.290 198 T C -1.265 173.319 174.700 -0.195 0.000 1.000 198 T CA -0.531 61.530 62.100 -0.065 0.000 0.978 198 T CB 1.081 69.893 68.868 -0.092 0.000 0.997 198 T HN 0.722 nan 8.240 nan 0.000 0.443 199 c N 3.500 121.871 118.600 -0.381 0.000 2.295 199 c HA 0.613 5.081 4.570 -0.169 0.000 0.331 199 c C 0.026 173.879 174.090 -0.396 0.000 1.280 199 c CA -0.318 55.583 56.329 -0.714 0.000 1.746 199 c CB -0.479 41.596 42.510 -0.726 0.000 2.328 199 c HN 0.966 nan 8.230 nan 0.000 0.521 200 E N 3.263 123.239 120.200 -0.374 0.000 2.216 200 E HA 0.611 4.860 4.350 -0.169 0.000 0.260 200 E C -0.958 175.530 176.600 -0.186 0.000 0.880 200 E CA -0.209 56.063 56.400 -0.214 0.000 0.765 200 E CB 1.627 31.234 29.700 -0.154 0.000 1.174 200 E HN 0.858 nan 8.360 nan 0.000 0.417 201 A N 2.828 125.561 122.820 -0.146 0.000 2.303 201 A HA 0.524 4.743 4.320 -0.169 0.000 0.320 201 A C -0.293 177.246 177.584 -0.076 0.000 1.192 201 A CA -0.688 51.273 52.037 -0.127 0.000 0.821 201 A CB 0.930 19.838 19.000 -0.152 0.000 1.188 201 A HN 0.519 nan 8.150 nan 0.000 0.492 202 T N 0.459 114.981 114.554 -0.053 0.000 2.772 202 T HA 0.592 4.840 4.350 -0.169 0.000 0.288 202 T C -0.506 174.209 174.700 0.025 0.000 0.994 202 T CA -0.417 61.673 62.100 -0.016 0.000 0.951 202 T CB 0.614 69.470 68.868 -0.020 0.000 0.933 202 T HN 0.736 nan 8.240 nan 0.000 0.447 203 H N 2.450 121.468 119.070 -0.087 0.000 2.747 203 H HA 0.331 4.785 4.556 -0.170 0.000 0.371 203 H C 0.940 176.246 175.328 -0.038 0.000 1.161 203 H CA -0.907 55.088 56.048 -0.088 0.000 1.167 203 H CB 2.262 31.952 29.762 -0.120 0.000 1.732 203 H HN 0.782 nan 8.280 nan 0.000 0.544 204 K N 0.582 120.640 120.400 -0.570 0.000 2.442 204 K HA -0.091 4.127 4.320 -0.169 0.000 0.198 204 K C 1.066 177.540 176.600 -0.211 0.000 1.044 204 K CA 1.942 58.027 56.287 -0.337 0.000 0.948 204 K CB -0.104 32.195 32.500 -0.336 0.000 0.762 204 K HN 0.493 nan 8.250 nan 0.000 0.472 205 T N -2.494 111.954 114.554 -0.177 0.000 3.163 205 T HA 0.032 4.280 4.350 -0.169 0.000 0.260 205 T C 0.503 175.226 174.700 0.038 0.000 1.156 205 T CA 0.098 62.213 62.100 0.024 0.000 1.072 205 T CB 0.013 69.003 68.868 0.204 0.000 0.937 205 T HN 0.183 nan 8.240 nan 0.000 0.528 206 S N -0.037 115.671 115.700 0.014 0.000 2.556 206 S HA 0.399 4.768 4.470 -0.169 0.000 0.280 206 S C 0.798 175.397 174.600 -0.002 0.000 1.141 206 S CA -0.038 58.170 58.200 0.014 0.000 0.883 206 S CB 1.291 64.510 63.200 0.030 0.000 1.103 206 S HN 0.352 nan 8.310 nan 0.000 0.453 207 T N 0.568 115.119 114.554 -0.005 0.000 3.055 207 T HA 0.191 4.440 4.350 -0.169 0.000 0.265 207 T C 0.566 175.260 174.700 -0.009 0.000 1.111 207 T CA 0.527 62.621 62.100 -0.011 0.000 1.118 207 T CB -0.178 68.684 68.868 -0.010 0.000 0.909 207 T HN 0.382 nan 8.240 nan 0.000 0.501 208 S N 3.683 119.381 115.700 -0.004 0.000 2.452 208 S HA 0.476 4.845 4.470 -0.169 0.000 0.284 208 S C -2.496 172.099 174.600 -0.008 0.000 1.171 208 S CA -1.064 57.132 58.200 -0.007 0.000 1.064 208 S CB 1.048 64.246 63.200 -0.004 0.000 0.967 208 S HN 0.334 nan 8.310 nan 0.000 0.484 209 P HA 0.151 nan 4.420 nan 0.000 0.267 209 P C -0.603 176.679 177.300 -0.031 0.000 1.200 209 P CA -0.105 62.978 63.100 -0.029 0.000 0.772 209 P CB 0.317 31.992 31.700 -0.042 0.000 0.855 210 I N 2.297 122.844 120.570 -0.038 0.000 2.342 210 I HA 0.213 4.282 4.170 -0.169 0.000 0.291 210 I C -0.162 175.916 176.117 -0.066 0.000 1.010 210 I CA -0.567 60.709 61.300 -0.040 0.000 1.308 210 I CB 0.939 38.919 38.000 -0.033 0.000 1.400 210 I HN -0.029 nan 8.210 nan 0.000 0.488 211 V N 7.035 126.914 119.914 -0.058 0.000 2.540 211 V HA 0.474 4.493 4.120 -0.169 0.000 0.302 211 V C -0.166 175.890 176.094 -0.064 0.000 1.035 211 V CA -0.823 61.431 62.300 -0.076 0.000 0.873 211 V CB 1.926 33.711 31.823 -0.063 0.000 0.992 211 V HN 0.571 nan 8.190 nan 0.000 0.428 212 K N 2.696 123.047 120.400 -0.083 0.000 2.397 212 K HA 0.790 5.009 4.320 -0.169 0.000 0.253 212 K C -0.939 175.643 176.600 -0.031 0.000 0.932 212 K CA -0.415 55.843 56.287 -0.048 0.000 0.795 212 K CB 2.356 34.826 32.500 -0.051 0.000 1.159 212 K HN 0.709 nan 8.250 nan 0.000 0.424 213 S N 1.461 117.172 115.700 0.019 0.000 2.661 213 S HA 0.810 5.179 4.470 -0.169 0.000 0.285 213 S C -1.146 173.550 174.600 0.159 0.000 1.138 213 S CA -0.866 57.346 58.200 0.021 0.000 0.855 213 S CB 1.242 64.423 63.200 -0.032 0.000 1.136 213 S HN 0.533 nan 8.310 nan 0.000 0.484 214 F N -0.875 119.133 119.950 0.097 0.000 2.693 214 F HA 0.663 5.088 4.527 -0.170 0.000 0.309 214 F C -1.504 174.385 175.800 0.148 0.000 1.129 214 F CA -1.021 57.035 58.000 0.094 0.000 0.948 214 F CB 0.894 39.943 39.000 0.082 0.000 1.315 214 F HN 0.330 nan 8.300 nan 0.000 0.447 215 N N 1.887 120.778 118.700 0.319 0.000 2.421 215 N HA 0.285 4.923 4.740 -0.169 0.000 0.285 215 N C 0.586 176.335 175.510 0.398 0.000 1.027 215 N CA -0.695 52.493 53.050 0.231 0.000 0.918 215 N CB 2.328 40.888 38.487 0.122 0.000 1.152 215 N HN 0.892 nan 8.380 nan 0.000 0.485 216 R N 1.568 122.279 120.500 0.351 0.000 2.249 216 R HA -0.021 4.217 4.340 -0.169 0.000 0.230 216 R C -0.232 176.177 176.300 0.181 0.000 1.121 216 R CA 1.027 57.312 56.100 0.308 0.000 0.997 216 R CB 0.105 30.457 30.300 0.086 0.000 0.867 216 R HN 0.407 nan 8.270 nan 0.000 0.465 217 N N 1.365 120.148 118.700 0.138 0.000 2.575 217 N HA 0.084 4.722 4.740 -0.169 0.000 0.275 217 N C -1.048 174.514 175.510 0.086 0.000 1.202 217 N CA 0.336 53.440 53.050 0.089 0.000 0.945 217 N CB 0.733 39.255 38.487 0.058 0.000 1.247 217 N HN 0.358 nan 8.380 nan 0.000 0.510 218 E N 0.000 120.263 120.200 0.105 0.000 2.725 218 E HA 0.000 4.249 4.350 -0.169 0.000 0.291 218 E CA 0.000 56.447 56.400 0.079 0.000 0.976 218 E CB 0.000 29.753 29.700 0.089 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440