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 1zt4_1_A DATA FIRST_RESID 6 DATA SEQUENCE RLFPLRCLQI SSFANSSWTR TDGLAWLGEL QTHSWSNDSD TVRSLKPWSQ DATA SEQUENCE GTFSDQQWET LQHIFRVYRS SFTRDVKEFA KMLRLSYPLE LQVSAGcEVH DATA SEQUENCE PGNASNNFFH VAFQGKDILS FQGTSWEPTQ EAPLWVNLAI QVLNQDKWTR DATA SEQUENCE ETVQWLLNGT cPQFVSGLLE SGKSELKKQV KPKAWLSRGP SPGPGRLLLV DATA SEQUENCE cHVSGFYPKP VWVKWMRGEQ EQQGTQPGDI LPNADETWYL RATLDVVAGE DATA SEQUENCE AAGLScRVKH SSLEGQDIVL YW 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.582 176.300 0.471 0.000 0.893 6 R CA 0.000 56.325 56.100 0.375 0.000 0.921 6 R CB 0.000 30.398 30.300 0.163 0.000 0.687 7 L N 1.509 122.916 121.223 0.307 0.000 2.312 7 L HA 0.465 4.806 4.340 0.000 0.000 0.287 7 L C -0.114 176.816 176.870 0.101 0.000 1.091 7 L CA -0.155 54.798 54.840 0.188 0.000 0.846 7 L CB -0.009 42.068 42.059 0.031 0.000 1.219 7 L HN 0.033 nan 8.230 nan 0.000 0.439 8 F N 3.664 123.652 119.950 0.064 0.000 2.798 8 F HA 0.320 4.848 4.527 0.000 0.000 0.333 8 F C -1.706 174.142 175.800 0.080 0.000 1.324 8 F CA -2.206 55.838 58.000 0.073 0.000 1.183 8 F CB -0.050 38.980 39.000 0.050 0.000 1.132 8 F HN 0.313 nan 8.300 nan 0.000 0.521 9 P HA 0.164 nan 4.420 nan 0.000 0.277 9 P C -0.858 176.570 177.300 0.213 0.000 1.276 9 P CA -0.328 62.887 63.100 0.191 0.000 0.788 9 P CB 1.908 33.727 31.700 0.199 0.000 1.114 10 L N 0.812 122.177 121.223 0.236 0.000 2.325 10 L HA 0.437 4.777 4.340 0.000 0.000 0.281 10 L C -0.307 176.749 176.870 0.311 0.000 1.004 10 L CA -0.529 54.456 54.840 0.242 0.000 0.823 10 L CB 0.971 43.137 42.059 0.179 0.000 1.236 10 L HN 0.249 nan 8.230 nan 0.000 0.415 11 R N 4.777 125.497 120.500 0.365 0.000 2.343 11 R HA 0.550 4.890 4.340 0.000 0.000 0.320 11 R C -1.258 175.247 176.300 0.342 0.000 0.956 11 R CA -0.628 55.722 56.100 0.417 0.000 0.836 11 R CB 1.187 31.728 30.300 0.402 0.000 1.151 11 R HN 0.622 nan 8.270 nan 0.000 0.450 12 C N 5.047 124.477 119.300 0.217 0.000 2.239 12 C HA 0.435 4.896 4.460 0.000 0.000 0.323 12 C C -0.325 174.749 174.990 0.140 0.000 1.205 12 C CA -0.989 58.113 59.018 0.140 0.000 1.584 12 C CB -0.432 27.336 27.740 0.046 0.000 2.201 12 C HN 0.535 nan 8.230 nan 0.000 0.475 13 L N 3.303 124.638 121.223 0.186 0.000 2.322 13 L HA 0.618 4.958 4.340 0.000 0.000 0.279 13 L C 0.045 176.982 176.870 0.111 0.000 1.036 13 L CA 0.240 55.180 54.840 0.166 0.000 0.807 13 L CB 0.901 43.107 42.059 0.244 0.000 1.226 13 L HN 0.676 nan 8.230 nan 0.000 0.433 14 Q N 2.883 122.725 119.800 0.070 0.000 2.323 14 Q HA 0.615 4.955 4.340 0.000 0.000 0.271 14 Q C -1.672 174.327 176.000 -0.001 0.000 1.048 14 Q CA -0.456 55.351 55.803 0.007 0.000 0.792 14 Q CB 2.009 30.734 28.738 -0.021 0.000 1.280 14 Q HN 0.619 nan 8.270 nan 0.000 0.441 15 I N 2.585 123.132 120.570 -0.038 0.000 2.420 15 I HA 0.302 4.472 4.170 0.000 0.000 0.282 15 I C -0.649 175.442 176.117 -0.043 0.000 1.019 15 I CA -0.435 60.864 61.300 -0.001 0.000 1.130 15 I CB 1.972 39.979 38.000 0.011 0.000 1.262 15 I HN 0.411 nan 8.210 nan 0.000 0.454 16 S N 3.712 119.436 115.700 0.040 0.000 2.449 16 S HA 0.470 4.940 4.470 0.000 0.000 0.310 16 S C -0.369 174.310 174.600 0.131 0.000 1.096 16 S CA -0.468 57.745 58.200 0.021 0.000 1.095 16 S CB 1.740 65.056 63.200 0.193 0.000 1.007 16 S HN 0.562 nan 8.310 nan 0.000 0.474 17 S N 2.653 118.305 115.700 -0.080 0.000 2.552 17 S HA 0.661 5.131 4.470 0.000 0.000 0.314 17 S C -1.481 173.099 174.600 -0.033 0.000 1.099 17 S CA -0.585 57.664 58.200 0.082 0.000 1.070 17 S CB 0.053 63.294 63.200 0.068 0.000 0.998 17 S HN 0.471 nan 8.310 nan 0.000 0.474 18 F N 3.257 123.333 119.950 0.211 0.000 2.347 18 F HA 0.489 5.016 4.527 0.000 0.000 0.366 18 F C 1.080 177.042 175.800 0.270 0.000 1.107 18 F CA -1.007 57.155 58.000 0.271 0.000 1.058 18 F CB 0.868 40.113 39.000 0.408 0.000 1.236 18 F HN 0.705 nan 8.300 nan 0.000 0.456 19 A N 3.248 126.280 122.820 0.353 0.000 1.969 19 A HA 0.014 4.334 4.320 0.000 0.000 0.218 19 A C 0.591 178.264 177.584 0.149 0.000 1.169 19 A CA 1.713 53.876 52.037 0.212 0.000 0.635 19 A CB -0.622 18.429 19.000 0.086 0.000 0.810 19 A HN 0.854 nan 8.150 nan 0.000 0.445 20 N N -4.160 114.575 118.700 0.059 0.000 3.227 20 N HA 0.152 4.892 4.740 0.000 0.000 0.241 20 N C 0.163 175.261 175.510 -0.687 0.000 1.480 20 N CA 0.121 52.952 53.050 -0.364 0.000 0.886 20 N CB 0.198 38.571 38.487 -0.190 0.000 1.406 20 N HN 0.028 nan 8.380 nan 0.000 0.514 21 S N -1.333 113.618 115.700 -1.247 0.000 2.584 21 S HA -0.131 4.339 4.470 0.000 0.000 0.240 21 S C 1.065 175.588 174.600 -0.129 0.000 0.975 21 S CA 1.421 59.243 58.200 -0.629 0.000 0.949 21 S CB -0.900 62.088 63.200 -0.353 0.000 0.761 21 S HN 0.810 nan 8.310 nan 0.000 0.536 22 S N -1.322 114.335 115.700 -0.071 0.000 2.520 22 S HA 0.226 4.696 4.470 0.000 0.000 0.219 22 S C 0.038 174.711 174.600 0.122 0.000 1.028 22 S CA -0.741 57.483 58.200 0.040 0.000 0.921 22 S CB -0.182 63.053 63.200 0.058 0.000 0.844 22 S HN 0.667 nan 8.310 nan 0.000 0.495 23 W N 2.525 123.780 121.300 -0.074 0.000 2.362 23 W HA 0.621 5.282 4.660 0.000 0.000 0.316 23 W C -1.463 175.011 176.519 -0.075 0.000 1.024 23 W CA -0.208 57.099 57.345 -0.063 0.000 1.270 23 W CB 1.481 30.911 29.460 -0.050 0.000 1.273 23 W HN 0.046 nan 8.180 nan 0.000 0.424 24 T N 5.261 119.695 114.554 -0.201 0.000 2.900 24 T HA 0.629 4.979 4.350 0.000 0.000 0.303 24 T C -1.043 173.435 174.700 -0.371 0.000 1.142 24 T CA -0.675 61.241 62.100 -0.307 0.000 1.007 24 T CB 2.617 71.238 68.868 -0.411 0.000 1.156 24 T HN 0.474 nan 8.240 nan 0.000 0.490 25 R N -0.238 120.042 120.500 -0.366 0.000 2.604 25 R HA 0.752 5.093 4.340 0.000 0.000 0.270 25 R C -1.565 174.549 176.300 -0.311 0.000 1.052 25 R CA -0.975 54.944 56.100 -0.301 0.000 0.902 25 R CB 1.398 31.575 30.300 -0.204 0.000 1.233 25 R HN 0.673 nan 8.270 nan 0.000 0.455 26 T N -0.538 113.821 114.554 -0.325 0.000 2.991 26 T HA 0.514 4.864 4.350 0.000 0.000 0.303 26 T C -1.316 173.126 174.700 -0.431 0.000 1.015 26 T CA -0.687 61.205 62.100 -0.347 0.000 1.007 26 T CB 1.580 70.218 68.868 -0.384 0.000 1.034 26 T HN 0.668 nan 8.240 nan 0.000 0.446 27 D N 1.345 121.541 120.400 -0.339 0.000 2.527 27 D HA 0.767 5.407 4.640 0.000 0.000 0.233 27 D C 0.135 176.288 176.300 -0.244 0.000 1.063 27 D CA -0.474 53.322 54.000 -0.340 0.000 0.880 27 D CB 1.956 42.645 40.800 -0.186 0.000 1.457 27 D HN 0.889 nan 8.370 nan 0.000 0.475 28 G N -0.287 108.407 108.800 -0.176 0.000 2.798 28 G HA2 0.851 4.812 3.960 0.000 0.000 0.286 28 G HA3 0.851 4.812 3.960 0.000 0.000 0.286 28 G C -1.497 173.447 174.900 0.074 0.000 1.389 28 G CA -0.983 44.129 45.100 0.020 0.000 0.894 28 G HN 0.662 nan 8.290 nan 0.000 0.488 29 L N -3.338 117.927 121.223 0.071 0.000 2.731 29 L HA 0.832 5.172 4.340 0.000 0.000 0.256 29 L C -0.745 176.099 176.870 -0.043 0.000 0.947 29 L CA -1.265 53.555 54.840 -0.032 0.000 0.914 29 L CB 1.325 43.303 42.059 -0.134 0.000 1.470 29 L HN 1.052 nan 8.230 nan 0.000 0.421 30 A N 1.027 123.784 122.820 -0.105 0.000 2.355 30 A HA 0.911 5.231 4.320 0.000 0.000 0.324 30 A C -2.010 175.494 177.584 -0.132 0.000 1.117 30 A CA -0.390 51.656 52.037 0.013 0.000 0.785 30 A CB 1.059 20.131 19.000 0.120 0.000 1.254 30 A HN 0.712 nan 8.150 nan 0.000 0.453 31 W N 1.212 122.602 121.300 0.150 0.000 2.600 31 W HA 0.559 5.219 4.660 0.000 0.000 0.325 31 W C -0.715 175.887 176.519 0.138 0.000 1.034 31 W CA -0.369 57.052 57.345 0.127 0.000 1.226 31 W CB 1.949 31.471 29.460 0.102 0.000 1.379 31 W HN 0.533 nan 8.180 nan 0.000 0.466 32 L N 4.771 126.210 121.223 0.360 0.000 2.276 32 L HA 0.820 5.160 4.340 0.000 0.000 0.286 32 L C 0.710 177.716 176.870 0.226 0.000 1.024 32 L CA 0.764 55.777 54.840 0.288 0.000 0.826 32 L CB 0.346 42.591 42.059 0.309 0.000 1.211 32 L HN 0.780 nan 8.230 nan 0.000 0.422 33 G N 4.356 113.215 108.800 0.098 0.000 2.583 33 G HA2 -0.378 3.583 3.960 0.000 0.000 0.292 33 G HA3 -0.378 3.583 3.960 0.000 0.000 0.292 33 G C 0.529 175.437 174.900 0.014 0.000 1.203 33 G CA 0.616 45.629 45.100 -0.145 0.000 0.987 33 G HN 1.012 nan 8.290 nan 0.000 0.554 34 E N 0.163 120.363 120.200 0.001 0.000 2.474 34 E HA 0.349 4.699 4.350 0.000 0.000 0.195 34 E C 0.788 177.623 176.600 0.391 0.000 1.039 34 E CA -0.234 56.242 56.400 0.126 0.000 0.881 34 E CB -0.015 29.727 29.700 0.070 0.000 0.970 34 E HN 0.520 nan 8.360 nan 0.000 0.486 35 L N 2.421 123.889 121.223 0.408 0.000 2.275 35 L HA 0.256 4.596 4.340 0.000 0.000 0.288 35 L C 0.182 177.227 176.870 0.292 0.000 1.046 35 L CA -0.692 54.386 54.840 0.396 0.000 0.805 35 L CB 1.467 43.742 42.059 0.359 0.000 1.193 35 L HN 0.134 nan 8.230 nan 0.000 0.426 36 Q N 1.576 121.331 119.800 -0.074 0.000 2.281 36 Q HA 0.038 4.378 4.340 0.000 0.000 0.267 36 Q C 0.817 176.575 176.000 -0.402 0.000 1.053 36 Q CA 0.027 55.389 55.803 -0.734 0.000 0.905 36 Q CB 0.997 29.088 28.738 -1.077 0.000 1.195 36 Q HN 0.818 nan 8.270 nan 0.000 0.398 37 T N 0.242 114.596 114.554 -0.333 0.000 3.040 37 T HA 0.112 4.462 4.350 0.000 0.000 0.252 37 T C -0.023 174.248 174.700 -0.715 0.000 1.064 37 T CA 0.408 62.218 62.100 -0.484 0.000 1.110 37 T CB 0.124 68.779 68.868 -0.354 0.000 0.921 37 T HN 0.651 nan 8.240 nan 0.000 0.480 38 H N 0.275 119.200 119.070 -0.241 0.000 2.946 38 H HA 0.770 5.327 4.556 0.000 0.000 0.365 38 H C -1.183 174.043 175.328 -0.170 0.000 1.197 38 H CA -0.830 55.124 56.048 -0.158 0.000 1.131 38 H CB 2.089 31.811 29.762 -0.067 0.000 1.849 38 H HN 0.179 nan 8.280 nan 0.000 0.555 39 S N 1.072 116.799 115.700 0.046 0.000 2.668 39 S HA 0.334 4.805 4.470 0.000 0.000 0.277 39 S C -2.183 172.506 174.600 0.148 0.000 1.170 39 S CA -0.671 57.547 58.200 0.031 0.000 0.994 39 S CB 0.526 63.708 63.200 -0.029 0.000 1.051 39 S HN 0.599 nan 8.310 nan 0.000 0.484 40 W N 5.946 127.193 121.300 -0.090 0.000 2.485 40 W HA 0.592 5.253 4.660 0.000 0.000 0.297 40 W C -0.175 176.297 176.519 -0.077 0.000 0.999 40 W CA -0.915 56.371 57.345 -0.098 0.000 1.512 40 W CB 0.822 30.186 29.460 -0.161 0.000 1.322 40 W HN 0.624 nan 8.180 nan 0.000 0.419 41 S N 2.721 118.449 115.700 0.046 0.000 2.600 41 S HA 0.061 4.531 4.470 0.000 0.000 0.265 41 S C 1.096 175.570 174.600 -0.210 0.000 1.325 41 S CA 0.265 58.410 58.200 -0.093 0.000 1.002 41 S CB 0.632 63.817 63.200 -0.025 0.000 0.921 41 S HN 0.593 nan 8.310 nan 0.000 0.554 42 N N 0.644 119.205 118.700 -0.232 0.000 2.276 42 N HA 0.182 4.922 4.740 0.000 0.000 0.212 42 N C -0.125 175.300 175.510 -0.141 0.000 1.127 42 N CA -0.151 52.745 53.050 -0.256 0.000 0.834 42 N CB 0.398 38.701 38.487 -0.307 0.000 1.014 42 N HN 0.414 nan 8.380 nan 0.000 0.491 43 D N -0.812 119.537 120.400 -0.085 0.000 2.417 43 D HA 0.026 4.667 4.640 0.000 0.000 0.207 43 D C -0.257 176.038 176.300 -0.009 0.000 1.075 43 D CA 0.243 54.211 54.000 -0.054 0.000 0.851 43 D CB 0.540 41.311 40.800 -0.049 0.000 0.976 43 D HN 0.253 nan 8.370 nan 0.000 0.505 44 S N 0.445 116.160 115.700 0.025 0.000 2.565 44 S HA 0.186 4.657 4.470 0.000 0.000 0.290 44 S C 0.035 174.713 174.600 0.130 0.000 1.150 44 S CA -0.579 57.665 58.200 0.073 0.000 1.058 44 S CB 1.426 64.685 63.200 0.098 0.000 1.032 44 S HN -0.225 nan 8.310 nan 0.000 0.510 45 D N 1.764 122.231 120.400 0.111 0.000 2.325 45 D HA 0.194 4.834 4.640 0.000 0.000 0.225 45 D C 0.283 176.661 176.300 0.130 0.000 1.096 45 D CA 0.445 54.528 54.000 0.137 0.000 0.844 45 D CB 0.475 41.326 40.800 0.084 0.000 0.925 45 D HN 0.491 nan 8.370 nan 0.000 0.513 46 T N -1.794 112.837 114.554 0.128 0.000 2.900 46 T HA 0.369 4.719 4.350 0.000 0.000 0.303 46 T C -0.998 173.699 174.700 -0.006 0.000 1.142 46 T CA -0.732 61.368 62.100 0.000 0.000 1.007 46 T CB 1.553 70.417 68.868 -0.007 0.000 1.156 46 T HN -0.289 nan 8.240 nan 0.000 0.490 47 V N 4.856 124.613 119.914 -0.262 0.000 2.405 47 V HA 0.377 4.498 4.120 0.000 0.000 0.264 47 V C 1.061 177.181 176.094 0.045 0.000 1.048 47 V CA -0.480 61.680 62.300 -0.233 0.000 0.966 47 V CB 0.205 31.680 31.823 -0.580 0.000 1.015 47 V HN 0.803 nan 8.190 nan 0.000 0.477 48 R N 3.419 123.975 120.500 0.093 0.000 2.442 48 R HA 0.207 4.547 4.340 0.000 0.000 0.291 48 R C 0.104 176.450 176.300 0.076 0.000 1.069 48 R CA -0.016 56.133 56.100 0.082 0.000 1.022 48 R CB 0.506 30.831 30.300 0.041 0.000 0.976 48 R HN 0.697 nan 8.270 nan 0.000 0.443 49 S N 4.596 120.319 115.700 0.038 0.000 2.475 49 S HA 0.212 4.682 4.470 0.000 0.000 0.281 49 S C 1.080 175.546 174.600 -0.224 0.000 1.198 49 S CA -0.616 57.508 58.200 -0.127 0.000 1.063 49 S CB 1.013 64.142 63.200 -0.117 0.000 0.972 49 S HN 0.584 nan 8.310 nan 0.000 0.486 50 L N 1.925 122.924 121.223 -0.373 0.000 2.513 50 L HA 0.271 4.612 4.340 0.000 0.000 0.222 50 L C 0.482 177.118 176.870 -0.389 0.000 1.096 50 L CA 0.475 55.121 54.840 -0.324 0.000 0.857 50 L CB -0.032 41.831 42.059 -0.327 0.000 1.026 50 L HN 0.337 nan 8.230 nan 0.000 0.469 51 K N -0.540 119.508 120.400 -0.585 0.000 2.443 51 K HA 0.370 4.690 4.320 0.000 0.000 0.251 51 K C -2.071 174.157 176.600 -0.621 0.000 0.972 51 K CA -2.033 53.814 56.287 -0.733 0.000 0.833 51 K CB 1.467 33.053 32.500 -1.525 0.000 1.317 51 K HN -0.447 nan 8.250 nan 0.000 0.441 52 P HA -0.074 nan 4.420 nan 0.000 0.222 52 P C 0.293 177.530 177.300 -0.104 0.000 1.147 52 P CA 1.102 64.113 63.100 -0.147 0.000 0.790 52 P CB 0.157 31.887 31.700 0.049 0.000 0.780 53 W N -3.007 118.228 121.300 -0.108 0.000 3.102 53 W HA 0.442 5.102 4.660 0.000 0.000 0.401 53 W C 0.150 176.566 176.519 -0.171 0.000 1.070 53 W CA -0.243 57.029 57.345 -0.122 0.000 1.921 53 W CB -1.423 27.975 29.460 -0.103 0.000 1.118 53 W HN -0.175 nan 8.180 nan 0.000 0.647 54 S N 1.143 116.527 115.700 -0.526 0.000 2.653 54 S HA -0.139 4.332 4.470 0.000 0.000 0.233 54 S C 1.445 175.885 174.600 -0.267 0.000 0.970 54 S CA 0.984 58.849 58.200 -0.558 0.000 0.947 54 S CB -0.191 62.533 63.200 -0.794 0.000 0.771 54 S HN 0.402 nan 8.310 nan 0.000 0.538 55 Q N -0.123 119.515 119.800 -0.270 0.000 2.171 55 Q HA 0.293 4.633 4.340 0.000 0.000 0.218 55 Q C 1.269 177.182 176.000 -0.145 0.000 0.822 55 Q CA 0.222 55.771 55.803 -0.424 0.000 0.987 55 Q CB 0.303 28.793 28.738 -0.414 0.000 1.144 55 Q HN 0.492 nan 8.270 nan 0.000 0.494 56 G N 0.608 109.352 108.800 -0.093 0.000 2.652 56 G HA2 -0.395 3.566 3.960 0.000 0.000 0.318 56 G HA3 -0.395 3.566 3.960 0.000 0.000 0.318 56 G C 0.491 175.407 174.900 0.026 0.000 1.295 56 G CA 0.841 45.864 45.100 -0.129 0.000 0.999 56 G HN 0.367 nan 8.290 nan 0.000 0.548 57 T N 1.508 116.143 114.554 0.134 0.000 3.105 57 T HA 0.407 4.757 4.350 0.000 0.000 0.253 57 T C 0.187 175.191 174.700 0.506 0.000 1.047 57 T CA 0.001 62.266 62.100 0.276 0.000 0.944 57 T CB -0.033 69.001 68.868 0.276 0.000 1.016 57 T HN 0.284 nan 8.240 nan 0.000 0.544 58 F N 3.916 123.935 119.950 0.115 0.000 2.467 58 F HA 0.342 4.869 4.527 0.000 0.000 0.362 58 F C 1.305 177.162 175.800 0.095 0.000 1.090 58 F CA -2.019 56.058 58.000 0.128 0.000 1.202 58 F CB -0.009 39.103 39.000 0.187 0.000 1.113 58 F HN 0.027 nan 8.300 nan 0.000 0.541 59 S N 1.338 117.154 115.700 0.195 0.000 2.572 59 S HA 0.035 4.505 4.470 0.000 0.000 0.279 59 S C 0.647 175.361 174.600 0.190 0.000 1.341 59 S CA -0.806 57.476 58.200 0.136 0.000 1.043 59 S CB 0.667 63.908 63.200 0.069 0.000 0.887 59 S HN 0.512 nan 8.310 nan 0.000 0.516 60 D N 1.168 121.672 120.400 0.172 0.000 2.393 60 D HA -0.159 4.481 4.640 0.000 0.000 0.220 60 D C 1.940 178.363 176.300 0.206 0.000 0.974 60 D CA 1.450 55.583 54.000 0.221 0.000 0.931 60 D CB -0.262 40.632 40.800 0.158 0.000 0.889 60 D HN 0.858 nan 8.370 nan 0.000 0.512 61 Q N -0.010 119.876 119.800 0.143 0.000 2.165 61 Q HA -0.027 4.313 4.340 0.000 0.000 0.197 61 Q C 1.865 177.923 176.000 0.096 0.000 0.952 61 Q CA 0.478 56.337 55.803 0.092 0.000 0.848 61 Q CB -0.374 28.390 28.738 0.045 0.000 0.931 61 Q HN 0.249 nan 8.270 nan 0.000 0.470 62 Q N 0.478 120.329 119.800 0.086 0.000 2.079 62 Q HA -0.109 4.232 4.340 0.000 0.000 0.200 62 Q C 1.809 177.980 176.000 0.284 0.000 0.974 62 Q CA 1.347 57.169 55.803 0.032 0.000 0.840 62 Q CB -0.266 28.270 28.738 -0.337 0.000 0.898 62 Q HN 0.488 nan 8.270 nan 0.000 0.430 63 W N 1.795 123.195 121.300 0.167 0.000 2.332 63 W HA -0.255 4.405 4.660 0.001 0.000 0.321 63 W C 1.828 178.410 176.519 0.105 0.000 1.219 63 W CA 0.971 58.429 57.345 0.189 0.000 1.277 63 W CB 0.141 29.703 29.460 0.170 0.000 1.161 63 W HN 0.165 nan 8.180 nan 0.000 0.476 64 E N -0.130 120.151 120.200 0.135 0.000 2.097 64 E HA -0.211 4.139 4.350 0.000 0.000 0.196 64 E C 1.951 178.531 176.600 -0.033 0.000 1.000 64 E CA 2.207 58.587 56.400 -0.034 0.000 0.804 64 E CB -0.722 28.994 29.700 0.026 0.000 0.740 64 E HN 0.256 nan 8.360 nan 0.000 0.454 65 T N 1.415 115.984 114.554 0.025 0.000 2.720 65 T HA -0.169 4.181 4.350 0.000 0.000 0.268 65 T C 1.930 176.618 174.700 -0.019 0.000 1.037 65 T CA 0.943 63.062 62.100 0.032 0.000 1.144 65 T CB -0.229 68.665 68.868 0.043 0.000 0.864 65 T HN 0.010 nan 8.240 nan 0.000 0.444 66 L N 0.788 121.979 121.223 -0.054 0.000 1.988 66 L HA -0.047 4.293 4.340 0.000 0.000 0.207 66 L C 2.712 179.435 176.870 -0.246 0.000 1.071 66 L CA 1.733 56.456 54.840 -0.195 0.000 0.744 66 L CB -0.901 41.143 42.059 -0.025 0.000 0.893 66 L HN 0.191 nan 8.230 nan 0.000 0.433 67 Q N -1.183 118.452 119.800 -0.276 0.000 2.118 67 Q HA -0.326 4.014 4.340 0.000 0.000 0.211 67 Q C 2.378 178.329 176.000 -0.080 0.000 0.998 67 Q CA 2.343 57.990 55.803 -0.261 0.000 0.872 67 Q CB -0.397 28.057 28.738 -0.473 0.000 0.925 67 Q HN 0.622 nan 8.270 nan 0.000 0.414 68 H N -0.514 118.471 119.070 -0.141 0.000 2.353 68 H HA -0.110 4.447 4.556 0.000 0.000 0.300 68 H C 1.953 177.246 175.328 -0.058 0.000 1.090 68 H CA 1.547 57.556 56.048 -0.066 0.000 1.327 68 H CB 0.009 29.746 29.762 -0.042 0.000 1.383 68 H HN 0.343 nan 8.280 nan 0.000 0.508 69 I N 0.403 120.832 120.570 -0.235 0.000 2.248 69 I HA -0.326 3.844 4.170 0.000 0.000 0.248 69 I C 2.077 177.993 176.117 -0.336 0.000 1.107 69 I CA 1.329 62.420 61.300 -0.349 0.000 1.373 69 I CB -0.692 37.004 38.000 -0.507 0.000 1.055 69 I HN 0.208 nan 8.210 nan 0.000 0.418 70 F N 0.859 120.711 119.950 -0.165 0.000 2.053 70 F HA -0.109 4.419 4.527 0.000 0.000 0.292 70 F C 2.793 178.649 175.800 0.094 0.000 1.125 70 F CA 0.924 58.854 58.000 -0.116 0.000 1.193 70 F CB -0.617 37.962 39.000 -0.702 0.000 0.996 70 F HN -0.139 nan 8.300 nan 0.000 0.470 71 R N 0.655 121.254 120.500 0.164 0.000 2.168 71 R HA -0.229 4.111 4.340 0.000 0.000 0.242 71 R C 2.078 178.468 176.300 0.149 0.000 1.123 71 R CA 2.162 58.377 56.100 0.192 0.000 0.928 71 R CB -1.594 28.780 30.300 0.124 0.000 0.873 71 R HN 0.232 nan 8.270 nan 0.000 0.434 72 V N 0.357 120.253 119.914 -0.030 0.000 2.343 72 V HA -0.279 3.841 4.120 0.000 0.000 0.247 72 V C 2.159 178.333 176.094 0.134 0.000 1.051 72 V CA 2.011 64.302 62.300 -0.015 0.000 1.036 72 V CB -0.899 30.819 31.823 -0.174 0.000 0.654 72 V HN 0.302 nan 8.190 nan 0.000 0.451 73 Y N 1.597 121.948 120.300 0.084 0.000 2.070 73 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 73 Y C 2.828 178.911 175.900 0.304 0.000 1.148 73 Y CA 2.362 60.580 58.100 0.196 0.000 1.125 73 Y CB -0.488 38.084 38.460 0.187 0.000 0.975 73 Y HN 0.065 nan 8.280 nan 0.000 0.492 74 R N -0.288 120.322 120.500 0.183 0.000 2.117 74 R HA -0.207 4.134 4.340 0.000 0.000 0.243 74 R C 2.664 178.962 176.300 -0.004 0.000 1.143 74 R CA 1.717 57.816 56.100 -0.003 0.000 0.968 74 R CB -0.673 29.735 30.300 0.180 0.000 0.863 74 R HN 0.450 nan 8.270 nan 0.000 0.444 75 S N -0.674 115.066 115.700 0.068 0.000 2.355 75 S HA -0.080 4.390 4.470 0.000 0.000 0.222 75 S C 1.851 176.485 174.600 0.056 0.000 1.031 75 S CA 1.725 59.959 58.200 0.056 0.000 0.993 75 S CB -0.111 63.129 63.200 0.067 0.000 0.859 75 S HN 0.460 nan 8.310 nan 0.000 0.453 76 S N 0.466 116.204 115.700 0.063 0.000 2.428 76 S HA 0.074 4.544 4.470 0.000 0.000 0.230 76 S C 1.361 175.997 174.600 0.060 0.000 1.014 76 S CA 0.782 59.023 58.200 0.069 0.000 0.957 76 S CB -0.440 62.828 63.200 0.113 0.000 0.784 76 S HN 0.654 nan 8.310 nan 0.000 0.499 77 F N 3.056 122.905 119.950 -0.170 0.000 2.113 77 F HA -0.139 4.389 4.527 0.000 0.000 0.297 77 F C 2.699 178.514 175.800 0.024 0.000 1.103 77 F CA 1.816 59.724 58.000 -0.152 0.000 1.248 77 F CB -0.952 37.757 39.000 -0.485 0.000 0.999 77 F HN 0.280 nan 8.300 nan 0.000 0.475 78 T N -1.049 113.705 114.554 0.332 0.000 2.867 78 T HA -0.124 4.226 4.350 0.000 0.000 0.268 78 T C 2.121 176.945 174.700 0.206 0.000 1.057 78 T CA 1.065 63.386 62.100 0.367 0.000 1.136 78 T CB -0.516 68.490 68.868 0.229 0.000 0.874 78 T HN 0.327 nan 8.240 nan 0.000 0.466 79 R N 1.194 121.750 120.500 0.093 0.000 2.073 79 R HA -0.066 4.275 4.340 0.000 0.000 0.234 79 R C 2.268 178.554 176.300 -0.024 0.000 1.134 79 R CA 1.813 57.938 56.100 0.042 0.000 0.952 79 R CB -0.548 29.764 30.300 0.019 0.000 0.850 79 R HN 0.441 nan 8.270 nan 0.000 0.433 80 D N 0.376 120.722 120.400 -0.090 0.000 2.123 80 D HA -0.115 4.526 4.640 0.000 0.000 0.196 80 D C 2.036 178.206 176.300 -0.216 0.000 0.992 80 D CA 0.905 54.784 54.000 -0.202 0.000 0.833 80 D CB -0.264 40.402 40.800 -0.222 0.000 0.954 80 D HN -0.015 nan 8.370 nan 0.000 0.455 81 V N 1.260 121.055 119.914 -0.199 0.000 2.255 81 V HA -0.265 3.855 4.120 0.000 0.000 0.247 81 V C 2.296 178.289 176.094 -0.168 0.000 1.051 81 V CA 1.666 63.833 62.300 -0.222 0.000 1.018 81 V CB -0.417 31.194 31.823 -0.354 0.000 0.641 81 V HN 0.211 nan 8.190 nan 0.000 0.445 82 K N -0.486 119.899 120.400 -0.024 0.000 2.173 82 K HA -0.253 4.067 4.320 0.000 0.000 0.207 82 K C 2.215 178.823 176.600 0.014 0.000 1.046 82 K CA 1.538 57.882 56.287 0.095 0.000 0.929 82 K CB -0.198 32.419 32.500 0.196 0.000 0.720 82 K HN 0.436 nan 8.250 nan 0.000 0.453 83 E N 0.429 120.587 120.200 -0.070 0.000 2.051 83 E HA -0.070 4.280 4.350 0.000 0.000 0.189 83 E C 1.874 178.398 176.600 -0.127 0.000 0.979 83 E CA 0.911 57.237 56.400 -0.123 0.000 0.803 83 E CB -0.116 29.455 29.700 -0.214 0.000 0.761 83 E HN 0.298 nan 8.360 nan 0.000 0.451 84 F N 0.966 120.799 119.950 -0.195 0.000 2.202 84 F HA -0.248 4.279 4.527 0.000 0.000 0.301 84 F C 2.407 178.008 175.800 -0.332 0.000 1.082 84 F CA 0.642 58.491 58.000 -0.251 0.000 1.313 84 F CB -0.008 38.818 39.000 -0.289 0.000 1.024 84 F HN 0.094 nan 8.300 nan 0.000 0.495 85 A N 0.153 122.882 122.820 -0.152 0.000 1.845 85 A HA -0.249 4.071 4.320 0.000 0.000 0.215 85 A C 2.208 179.663 177.584 -0.216 0.000 1.195 85 A CA 1.858 53.703 52.037 -0.320 0.000 0.616 85 A CB -0.829 17.902 19.000 -0.449 0.000 0.832 85 A HN 0.277 nan 8.150 nan 0.000 0.443 86 K N -0.814 119.528 120.400 -0.096 0.000 2.015 86 K HA -0.252 4.068 4.320 0.000 0.000 0.216 86 K C 2.211 178.764 176.600 -0.078 0.000 1.052 86 K CA 2.130 58.388 56.287 -0.050 0.000 0.937 86 K CB -0.365 32.127 32.500 -0.013 0.000 0.719 86 K HN 0.557 nan 8.250 nan 0.000 0.446 87 M N 0.916 120.474 119.600 -0.071 0.000 2.399 87 M HA -0.229 4.251 4.480 0.000 0.000 0.263 87 M C 1.763 178.006 176.300 -0.094 0.000 1.067 87 M CA 1.873 57.139 55.300 -0.056 0.000 1.084 87 M CB -0.289 32.306 32.600 -0.007 0.000 1.252 87 M HN 0.197 nan 8.290 nan 0.000 0.454 88 L N 1.253 122.386 121.223 -0.151 0.000 2.711 88 L HA 0.005 4.345 4.340 0.000 0.000 0.242 88 L C 0.095 176.747 176.870 -0.363 0.000 1.153 88 L CA -0.006 54.668 54.840 -0.278 0.000 0.898 88 L CB -1.222 40.558 42.059 -0.464 0.000 1.044 88 L HN 0.459 nan 8.230 nan 0.000 0.437 89 R N -0.335 120.013 120.500 -0.254 0.000 2.788 89 R HA -0.177 4.164 4.340 0.000 0.000 0.258 89 R C -1.257 174.868 176.300 -0.292 0.000 0.895 89 R CA 0.558 56.528 56.100 -0.216 0.000 0.702 89 R CB -2.447 27.773 30.300 -0.135 0.000 1.661 89 R HN 0.299 nan 8.270 nan 0.000 0.520 90 L N 1.328 122.343 121.223 -0.346 0.000 2.356 90 L HA 0.440 4.780 4.340 0.000 0.000 0.277 90 L C 0.394 177.122 176.870 -0.236 0.000 0.996 90 L CA -1.184 53.453 54.840 -0.338 0.000 0.822 90 L CB 2.087 43.839 42.059 -0.511 0.000 1.256 90 L HN 0.398 nan 8.230 nan 0.000 0.413 91 S N 0.417 116.054 115.700 -0.104 0.000 2.537 91 S HA -0.104 4.366 4.470 0.000 0.000 0.280 91 S C 0.641 175.214 174.600 -0.046 0.000 1.335 91 S CA 0.322 58.506 58.200 -0.027 0.000 1.025 91 S CB 0.229 63.442 63.200 0.021 0.000 0.836 91 S HN 0.518 nan 8.310 nan 0.000 0.523 92 Y N 1.213 121.537 120.300 0.040 0.000 2.482 92 Y HA 0.158 4.708 4.550 0.000 0.000 0.270 92 Y C -1.940 174.016 175.900 0.093 0.000 1.152 92 Y CA -1.127 57.012 58.100 0.065 0.000 1.292 92 Y CB 0.036 38.535 38.460 0.065 0.000 1.070 92 Y HN 0.447 nan 8.280 nan 0.000 0.528 93 P HA 0.089 nan 4.420 nan 0.000 0.282 93 P C -0.983 176.430 177.300 0.189 0.000 1.274 93 P CA 0.678 63.913 63.100 0.225 0.000 0.770 93 P CB 0.784 32.553 31.700 0.116 0.000 0.867 94 L N 3.340 124.750 121.223 0.311 0.000 2.334 94 L HA 0.528 4.868 4.340 0.000 0.000 0.273 94 L C 0.507 177.536 176.870 0.266 0.000 1.013 94 L CA -0.620 54.356 54.840 0.228 0.000 0.816 94 L CB 1.855 44.032 42.059 0.196 0.000 1.278 94 L HN 0.175 nan 8.230 nan 0.000 0.431 95 E N 4.030 124.270 120.200 0.067 0.000 2.279 95 E HA 0.476 4.826 4.350 0.000 0.000 0.252 95 E C -1.318 175.382 176.600 0.168 0.000 0.894 95 E CA -0.237 56.230 56.400 0.111 0.000 0.785 95 E CB 2.360 32.045 29.700 -0.025 0.000 1.237 95 E HN 0.434 nan 8.360 nan 0.000 0.418 96 L N 2.196 123.637 121.223 0.363 0.000 2.346 96 L HA 0.468 4.808 4.340 0.000 0.000 0.276 96 L C -0.215 176.840 176.870 0.308 0.000 1.006 96 L CA -0.575 54.514 54.840 0.415 0.000 0.817 96 L CB 1.808 44.238 42.059 0.618 0.000 1.272 96 L HN 0.273 nan 8.230 nan 0.000 0.421 97 Q N 1.993 121.951 119.800 0.263 0.000 2.331 97 Q HA 0.630 4.970 4.340 0.000 0.000 0.272 97 Q C -1.529 174.587 176.000 0.194 0.000 1.062 97 Q CA -0.602 55.311 55.803 0.183 0.000 0.806 97 Q CB 3.499 32.322 28.738 0.143 0.000 1.312 97 Q HN 0.311 nan 8.270 nan 0.000 0.431 98 V N 0.962 120.953 119.914 0.128 0.000 2.680 98 V HA 0.618 4.739 4.120 0.000 0.000 0.309 98 V C -0.700 175.411 176.094 0.028 0.000 1.052 98 V CA -0.647 61.698 62.300 0.075 0.000 0.908 98 V CB 2.026 33.859 31.823 0.016 0.000 1.001 98 V HN 0.702 nan 8.190 nan 0.000 0.431 99 S N 2.605 118.310 115.700 0.007 0.000 2.652 99 S HA 0.783 5.253 4.470 0.000 0.000 0.252 99 S C -0.407 174.229 174.600 0.062 0.000 1.219 99 S CA 0.007 58.286 58.200 0.131 0.000 1.151 99 S CB 0.572 63.939 63.200 0.277 0.000 1.080 99 S HN 1.173 nan 8.310 nan 0.000 0.481 100 A N 2.816 125.531 122.820 -0.174 0.000 2.354 100 A HA 1.072 5.393 4.320 0.000 0.000 0.321 100 A C 0.490 177.723 177.584 -0.586 0.000 1.125 100 A CA -0.225 51.533 52.037 -0.465 0.000 0.799 100 A CB 1.406 20.005 19.000 -0.669 0.000 1.293 100 A HN 1.449 nan 8.150 nan 0.000 0.452 101 G N -1.625 106.476 108.800 -1.166 0.000 2.333 101 G HA2 0.580 4.540 3.960 0.000 0.000 0.288 101 G HA3 0.580 4.540 3.960 0.000 0.000 0.288 101 G C -0.683 173.688 174.900 -0.883 0.000 1.286 101 G CA 0.383 44.910 45.100 -0.954 0.000 0.865 101 G HN 2.565 nan 8.290 nan 0.000 0.506 102 c N -1.208 117.224 118.600 -0.279 0.000 3.312 102 c HA 0.910 5.480 4.570 0.000 0.000 0.332 102 c C -1.223 172.918 174.090 0.086 0.000 1.340 102 c CA -0.510 55.795 56.329 -0.040 0.000 1.265 102 c CB 1.152 43.616 42.510 -0.076 0.000 1.563 102 c HN 1.415 nan 8.230 nan 0.000 0.471 103 E N 1.309 121.532 120.200 0.037 0.000 2.260 103 E HA 0.612 4.962 4.350 0.000 0.000 0.266 103 E C -1.228 175.219 176.600 -0.254 0.000 0.887 103 E CA -0.671 55.709 56.400 -0.032 0.000 0.777 103 E CB 1.858 31.570 29.700 0.020 0.000 1.205 103 E HN 0.635 nan 8.360 nan 0.000 0.414 104 V N 3.920 123.741 119.914 -0.154 0.000 2.637 104 V HA 0.107 4.227 4.120 0.000 0.000 0.296 104 V C 0.112 176.094 176.094 -0.188 0.000 1.046 104 V CA 0.022 62.225 62.300 -0.162 0.000 1.066 104 V CB 0.391 32.180 31.823 -0.057 0.000 0.968 104 V HN 0.701 nan 8.190 nan 0.000 0.483 105 H N 3.557 122.649 119.070 0.038 0.000 2.651 105 H HA 0.395 4.951 4.556 0.000 0.000 0.353 105 H C -2.244 173.091 175.328 0.011 0.000 1.178 105 H CA -2.428 53.637 56.048 0.029 0.000 1.224 105 H CB 0.946 30.729 29.762 0.034 0.000 1.702 105 H HN 0.383 nan 8.280 nan 0.000 0.550 106 P HA -0.109 nan 4.420 nan 0.000 0.245 106 P C 1.027 178.359 177.300 0.054 0.000 1.123 106 P CA 1.799 64.938 63.100 0.065 0.000 0.853 106 P CB -0.294 31.429 31.700 0.037 0.000 0.786 107 G N 3.880 112.702 108.800 0.036 0.000 4.861 107 G HA2 -0.396 3.564 3.960 0.000 0.000 0.226 107 G HA3 -0.396 3.564 3.960 0.000 0.000 0.226 107 G C 1.262 176.183 174.900 0.035 0.000 1.350 107 G CA 0.640 45.757 45.100 0.028 0.000 1.018 107 G HN 0.474 nan 8.290 nan 0.000 0.712 108 N N 1.929 120.657 118.700 0.046 0.000 2.171 108 N HA 0.425 5.165 4.740 0.000 0.000 0.209 108 N C 1.539 177.083 175.510 0.057 0.000 1.036 108 N CA 0.944 54.022 53.050 0.046 0.000 1.042 108 N CB -1.095 37.418 38.487 0.043 0.000 1.280 108 N HN 1.101 nan 8.380 nan 0.000 0.548 109 A N 0.379 123.244 122.820 0.075 0.000 2.346 109 A HA 0.462 4.782 4.320 0.000 0.000 0.255 109 A C 0.461 178.109 177.584 0.106 0.000 1.113 109 A CA 0.167 52.256 52.037 0.086 0.000 0.798 109 A CB -0.068 18.990 19.000 0.097 0.000 1.073 109 A HN 0.626 nan 8.150 nan 0.000 0.502 110 S N -0.692 115.055 115.700 0.079 0.000 2.570 110 S HA 0.634 5.104 4.470 0.000 0.000 0.270 110 S C -1.096 173.538 174.600 0.057 0.000 1.149 110 S CA -0.665 57.533 58.200 -0.004 0.000 0.837 110 S CB 1.318 64.485 63.200 -0.055 0.000 1.124 110 S HN 1.207 nan 8.310 nan 0.000 0.465 111 N N 0.137 118.859 118.700 0.037 0.000 2.335 111 N HA 0.754 5.494 4.740 0.000 0.000 0.304 111 N C -1.070 174.518 175.510 0.129 0.000 1.135 111 N CA -0.740 52.389 53.050 0.131 0.000 0.817 111 N CB 0.901 39.520 38.487 0.219 0.000 1.294 111 N HN 0.919 nan 8.380 nan 0.000 0.497 112 N N -1.450 117.345 118.700 0.159 0.000 2.647 112 N HA 0.756 5.496 4.740 0.000 0.000 0.266 112 N C -1.579 174.069 175.510 0.231 0.000 1.373 112 N CA -0.942 52.165 53.050 0.095 0.000 0.807 112 N CB 1.545 39.999 38.487 -0.056 0.000 1.513 112 N HN 0.567 nan 8.380 nan 0.000 0.505 113 F N -3.325 116.668 119.950 0.072 0.000 2.686 113 F HA 0.770 5.297 4.527 0.000 0.000 0.311 113 F C -1.720 174.090 175.800 0.016 0.000 1.128 113 F CA -1.495 56.513 58.000 0.014 0.000 0.946 113 F CB 1.642 40.666 39.000 0.040 0.000 1.336 113 F HN 0.513 nan 8.300 nan 0.000 0.457 114 F N 2.365 122.212 119.950 -0.173 0.000 3.240 114 F HA 0.396 4.923 4.527 0.000 0.000 0.370 114 F C -1.737 174.027 175.800 -0.061 0.000 1.271 114 F CA -0.226 57.752 58.000 -0.036 0.000 1.224 114 F CB 0.690 39.747 39.000 0.095 0.000 1.624 114 F HN 0.623 nan 8.300 nan 0.000 0.658 115 H N 5.279 124.609 119.070 0.434 0.000 2.589 115 H HA 0.566 5.122 4.556 0.000 0.000 0.335 115 H C -0.708 174.800 175.328 0.301 0.000 1.019 115 H CA -0.673 55.609 56.048 0.391 0.000 1.213 115 H CB 2.133 32.057 29.762 0.270 0.000 1.472 115 H HN 0.460 nan 8.280 nan 0.000 0.508 116 V N 0.841 121.032 119.914 0.461 0.000 2.630 116 V HA 0.933 5.053 4.120 0.000 0.000 0.305 116 V C -0.237 176.029 176.094 0.287 0.000 1.046 116 V CA -0.709 61.807 62.300 0.359 0.000 0.934 116 V CB 1.418 33.471 31.823 0.383 0.000 1.003 116 V HN 0.890 nan 8.190 nan 0.000 0.451 117 A N 4.882 127.859 122.820 0.262 0.000 2.356 117 A HA 0.841 5.161 4.320 0.000 0.000 0.310 117 A C -1.247 176.508 177.584 0.284 0.000 1.075 117 A CA -0.482 51.690 52.037 0.225 0.000 0.746 117 A CB 1.344 20.440 19.000 0.159 0.000 1.221 117 A HN 1.322 nan 8.150 nan 0.000 0.443 118 F N 2.270 122.287 119.950 0.112 0.000 2.458 118 F HA 0.471 4.998 4.527 0.000 0.000 0.336 118 F C 0.611 176.475 175.800 0.107 0.000 1.114 118 F CA -0.338 57.737 58.000 0.125 0.000 0.987 118 F CB 1.467 40.561 39.000 0.156 0.000 1.130 118 F HN 0.707 nan 8.300 nan 0.000 0.458 119 Q N 4.161 123.615 119.800 -0.577 0.000 2.457 119 Q HA -0.218 4.122 4.340 0.000 0.000 0.283 119 Q C 1.103 177.028 176.000 -0.125 0.000 1.234 119 Q CA 1.310 56.870 55.803 -0.405 0.000 0.877 119 Q CB -2.101 26.351 28.738 -0.476 0.000 1.250 119 Q HN 1.525 nan 8.270 nan 0.000 0.481 120 G N -1.170 107.601 108.800 -0.047 0.000 2.179 120 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 120 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 120 G C 0.082 174.994 174.900 0.019 0.000 0.977 120 G CA 0.720 45.819 45.100 -0.002 0.000 0.641 120 G HN 0.366 nan 8.290 nan 0.000 0.533 121 K N 0.536 120.959 120.400 0.039 0.000 2.375 121 K HA 0.502 4.822 4.320 0.000 0.000 0.249 121 K C -0.937 175.713 176.600 0.084 0.000 0.942 121 K CA -1.027 55.289 56.287 0.048 0.000 0.806 121 K CB 1.545 34.066 32.500 0.036 0.000 1.227 121 K HN 0.123 nan 8.250 nan 0.000 0.430 122 D N 1.391 121.827 120.400 0.061 0.000 2.400 122 D HA 0.067 4.708 4.640 0.000 0.000 0.238 122 D C 0.990 177.329 176.300 0.064 0.000 1.157 122 D CA 0.267 54.317 54.000 0.082 0.000 0.889 122 D CB 0.565 41.395 40.800 0.049 0.000 1.199 122 D HN 0.588 nan 8.370 nan 0.000 0.436 123 I N -2.530 118.086 120.570 0.076 0.000 5.010 123 I HA 0.284 4.454 4.170 0.000 0.000 0.329 123 I C -0.508 175.611 176.117 0.002 0.000 1.229 123 I CA -0.457 60.834 61.300 -0.016 0.000 1.399 123 I CB 0.146 38.120 38.000 -0.045 0.000 1.459 123 I HN 0.307 nan 8.210 nan 0.000 0.500 124 L N 0.246 121.534 121.223 0.107 0.000 2.892 124 L HA 0.945 5.285 4.340 0.000 0.000 0.269 124 L C -0.992 176.079 176.870 0.335 0.000 1.058 124 L CA -0.059 54.880 54.840 0.165 0.000 0.923 124 L CB 1.701 43.812 42.059 0.086 0.000 1.518 124 L HN 0.249 nan 8.230 nan 0.000 0.402 125 S N -0.566 115.395 115.700 0.434 0.000 2.611 125 S HA 0.682 5.152 4.470 0.000 0.000 0.268 125 S C -1.473 173.501 174.600 0.623 0.000 1.156 125 S CA -0.625 57.928 58.200 0.588 0.000 0.817 125 S CB 1.031 64.565 63.200 0.556 0.000 1.122 125 S HN 0.993 nan 8.310 nan 0.000 0.466 126 F N 1.795 121.951 119.950 0.343 0.000 2.371 126 F HA 0.658 5.185 4.527 0.000 0.000 0.363 126 F C -0.022 175.731 175.800 -0.077 0.000 1.122 126 F CA -0.034 57.912 58.000 -0.090 0.000 1.129 126 F CB 1.170 39.872 39.000 -0.498 0.000 1.173 126 F HN 0.622 nan 8.300 nan 0.000 0.489 127 Q N 4.406 123.868 119.800 -0.564 0.000 2.348 127 Q HA 0.528 4.868 4.340 0.000 0.000 0.265 127 Q C 0.647 176.301 176.000 -0.576 0.000 0.998 127 Q CA 0.432 56.012 55.803 -0.373 0.000 0.831 127 Q CB 1.462 30.096 28.738 -0.173 0.000 1.251 127 Q HN 0.967 nan 8.270 nan 0.000 0.456 128 G N 2.655 111.250 108.800 -0.341 0.000 5.059 128 G HA2 -0.438 3.522 3.960 0.000 0.000 0.336 128 G HA3 -0.438 3.522 3.960 0.000 0.000 0.336 128 G C 0.749 175.453 174.900 -0.326 0.000 1.364 128 G CA 1.596 46.547 45.100 -0.248 0.000 1.020 128 G HN 0.993 nan 8.290 nan 0.000 0.807 129 T N -2.343 111.884 114.554 -0.546 0.000 3.046 129 T HA 0.581 4.931 4.350 0.000 0.000 0.270 129 T C 0.901 175.208 174.700 -0.655 0.000 0.920 129 T CA 1.418 63.301 62.100 -0.361 0.000 0.874 129 T CB -0.024 68.778 68.868 -0.109 0.000 1.214 129 T HN 1.925 nan 8.240 nan 0.000 0.536 130 S N -0.658 114.481 115.700 -0.935 0.000 2.806 130 S HA 0.773 5.244 4.470 0.000 0.000 0.315 130 S C -1.420 172.645 174.600 -0.891 0.000 1.127 130 S CA -1.217 56.549 58.200 -0.724 0.000 0.918 130 S CB 0.501 63.534 63.200 -0.278 0.000 1.240 130 S HN 0.455 nan 8.310 nan 0.000 0.552 131 W N 0.973 122.180 121.300 -0.154 0.000 2.390 131 W HA 0.554 5.214 4.660 0.000 0.000 0.312 131 W C 0.057 176.540 176.519 -0.061 0.000 1.123 131 W CA -0.384 56.923 57.345 -0.064 0.000 1.202 131 W CB 0.890 30.377 29.460 0.044 0.000 1.251 131 W HN 0.450 nan 8.180 nan 0.000 0.511 132 E N 4.627 124.950 120.200 0.204 0.000 2.176 132 E HA 0.321 4.672 4.350 0.000 0.000 0.267 132 E C -2.188 174.489 176.600 0.129 0.000 0.893 132 E CA -2.036 54.432 56.400 0.114 0.000 0.761 132 E CB 1.508 31.242 29.700 0.057 0.000 1.133 132 E HN 0.070 nan 8.360 nan 0.000 0.409 133 P HA 0.065 nan 4.420 nan 0.000 0.274 133 P C -0.043 177.274 177.300 0.028 0.000 1.260 133 P CA -0.140 62.973 63.100 0.022 0.000 0.793 133 P CB 0.670 32.349 31.700 -0.035 0.000 1.048 134 T N -3.472 111.083 114.554 0.001 0.000 2.870 134 T HA 0.238 4.588 4.350 0.000 0.000 0.277 134 T C 1.413 176.103 174.700 -0.017 0.000 1.000 134 T CA -0.599 61.509 62.100 0.014 0.000 0.982 134 T CB 0.405 69.295 68.868 0.037 0.000 1.249 134 T HN 0.406 nan 8.240 nan 0.000 0.589 135 Q N 0.658 120.453 119.800 -0.009 0.000 1.850 135 Q HA -0.234 4.106 4.340 0.000 0.000 0.285 135 Q C 0.863 176.842 176.000 -0.036 0.000 1.057 135 Q CA 1.946 57.738 55.803 -0.019 0.000 0.892 135 Q CB -0.541 28.186 28.738 -0.017 0.000 1.003 135 Q HN 0.876 nan 8.270 nan 0.000 0.422 136 E N 0.770 120.946 120.200 -0.041 0.000 2.319 136 E HA 0.458 4.808 4.350 0.000 0.000 0.268 136 E C -1.346 175.204 176.600 -0.084 0.000 1.050 136 E CA -0.136 56.229 56.400 -0.059 0.000 0.878 136 E CB 1.227 30.899 29.700 -0.046 0.000 1.066 136 E HN 0.383 nan 8.360 nan 0.000 0.406 137 A N 4.107 126.843 122.820 -0.141 0.000 2.045 137 A HA 0.282 4.602 4.320 0.000 0.000 0.298 137 A C -2.720 174.668 177.584 -0.327 0.000 1.052 137 A CA -1.013 50.895 52.037 -0.214 0.000 0.961 137 A CB 0.178 19.085 19.000 -0.154 0.000 1.350 137 A HN 0.546 nan 8.150 nan 0.000 0.352 138 P HA -0.025 nan 4.420 nan 0.000 0.268 138 P C 1.189 178.135 177.300 -0.591 0.000 1.171 138 P CA 0.185 62.917 63.100 -0.612 0.000 0.761 138 P CB 0.493 31.539 31.700 -1.091 0.000 0.786 139 L N 2.100 123.120 121.223 -0.339 0.000 2.083 139 L HA -0.148 4.192 4.340 0.000 0.000 0.209 139 L C 2.318 179.117 176.870 -0.119 0.000 1.083 139 L CA 1.328 56.062 54.840 -0.176 0.000 0.752 139 L CB -0.939 41.088 42.059 -0.054 0.000 0.899 139 L HN 0.655 nan 8.230 nan 0.000 0.433 140 W N -1.294 119.963 121.300 -0.070 0.000 2.480 140 W HA -0.087 4.573 4.660 0.000 0.000 0.257 140 W C 1.464 177.895 176.519 -0.146 0.000 1.235 140 W CA 0.369 57.654 57.345 -0.100 0.000 1.218 140 W CB -1.164 28.226 29.460 -0.117 0.000 1.131 140 W HN -0.008 nan 8.180 nan 0.000 0.606 141 V N 2.576 122.338 119.914 -0.253 0.000 2.759 141 V HA -0.326 3.795 4.120 0.000 0.000 0.256 141 V C 1.749 177.779 176.094 -0.106 0.000 1.080 141 V CA 2.393 64.540 62.300 -0.256 0.000 1.101 141 V CB -0.976 30.557 31.823 -0.483 0.000 0.698 141 V HN 0.168 nan 8.190 nan 0.000 0.477 142 N N 0.038 118.701 118.700 -0.062 0.000 2.354 142 N HA -0.018 4.723 4.740 0.000 0.000 0.179 142 N C 1.700 177.222 175.510 0.021 0.000 1.021 142 N CA 0.656 53.696 53.050 -0.016 0.000 0.887 142 N CB -0.231 38.251 38.487 -0.009 0.000 0.974 142 N HN 0.349 nan 8.380 nan 0.000 0.437 143 L N 0.663 121.914 121.223 0.047 0.000 1.955 143 L HA -0.232 4.108 4.340 0.000 0.000 0.213 143 L C 2.351 179.267 176.870 0.076 0.000 1.072 143 L CA 1.498 56.382 54.840 0.074 0.000 0.755 143 L CB -0.576 41.542 42.059 0.099 0.000 0.888 143 L HN 0.235 nan 8.230 nan 0.000 0.432 144 A N -0.134 122.677 122.820 -0.016 0.000 1.884 144 A HA -0.318 4.002 4.320 0.000 0.000 0.219 144 A C 2.184 179.754 177.584 -0.023 0.000 1.197 144 A CA 2.323 54.222 52.037 -0.231 0.000 0.637 144 A CB -0.963 17.545 19.000 -0.821 0.000 0.827 144 A HN 0.466 nan 8.150 nan 0.000 0.450 145 I N -0.081 120.466 120.570 -0.039 0.000 2.208 145 I HA -0.349 3.821 4.170 0.000 0.000 0.245 145 I C 2.817 179.012 176.117 0.130 0.000 1.097 145 I CA 1.803 63.134 61.300 0.052 0.000 1.363 145 I CB -0.226 37.805 38.000 0.052 0.000 1.051 145 I HN 0.476 nan 8.210 nan 0.000 0.413 146 Q N -0.353 119.511 119.800 0.106 0.000 2.061 146 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 146 Q C 2.291 178.374 176.000 0.138 0.000 0.984 146 Q CA 2.104 57.972 55.803 0.109 0.000 0.846 146 Q CB -0.615 28.173 28.738 0.084 0.000 0.902 146 Q HN 0.448 nan 8.270 nan 0.000 0.421 147 V N 1.735 121.750 119.914 0.167 0.000 2.237 147 V HA -0.274 3.847 4.120 0.000 0.000 0.245 147 V C 2.458 178.673 176.094 0.201 0.000 1.046 147 V CA 1.674 64.080 62.300 0.177 0.000 1.007 147 V CB -0.893 31.072 31.823 0.237 0.000 0.638 147 V HN 0.278 nan 8.190 nan 0.000 0.445 148 L N 0.398 121.778 121.223 0.261 0.000 1.997 148 L HA -0.259 4.081 4.340 0.000 0.000 0.216 148 L C 2.441 179.539 176.870 0.380 0.000 1.074 148 L CA 1.892 56.898 54.840 0.277 0.000 0.763 148 L CB -0.836 41.291 42.059 0.113 0.000 0.890 148 L HN 0.403 nan 8.230 nan 0.000 0.434 149 N N -0.261 118.659 118.700 0.366 0.000 2.588 149 N HA -0.184 4.556 4.740 0.000 0.000 0.190 149 N C 1.733 177.352 175.510 0.182 0.000 1.094 149 N CA 0.874 54.094 53.050 0.283 0.000 0.921 149 N CB -0.046 38.558 38.487 0.194 0.000 0.959 149 N HN 0.527 nan 8.380 nan 0.000 0.448 150 Q N -0.290 119.614 119.800 0.173 0.000 2.123 150 Q HA -0.026 4.314 4.340 0.000 0.000 0.196 150 Q C 0.046 176.126 176.000 0.134 0.000 0.958 150 Q CA 0.296 56.175 55.803 0.126 0.000 0.841 150 Q CB 0.078 28.878 28.738 0.103 0.000 0.915 150 Q HN 0.178 nan 8.270 nan 0.000 0.455 151 D N 1.070 121.569 120.400 0.166 0.000 2.380 151 D HA 0.004 4.644 4.640 0.000 0.000 0.270 151 D C 0.894 177.305 176.300 0.184 0.000 1.363 151 D CA 0.426 54.532 54.000 0.176 0.000 1.057 151 D CB 0.664 41.582 40.800 0.196 0.000 1.096 151 D HN 0.168 nan 8.370 nan 0.000 0.524 152 K N 3.340 123.838 120.400 0.163 0.000 2.097 152 K HA -0.186 4.134 4.320 0.000 0.000 0.206 152 K C 1.845 178.551 176.600 0.176 0.000 1.049 152 K CA 1.281 57.657 56.287 0.149 0.000 0.933 152 K CB -1.149 31.430 32.500 0.133 0.000 0.717 152 K HN 0.637 nan 8.250 nan 0.000 0.442 153 W N 1.452 122.783 121.300 0.052 0.000 2.407 153 W HA -0.060 4.600 4.660 0.000 0.000 0.305 153 W C 2.226 178.777 176.519 0.052 0.000 1.196 153 W CA 2.087 59.456 57.345 0.040 0.000 1.311 153 W CB -0.178 29.299 29.460 0.029 0.000 1.135 153 W HN 0.264 nan 8.180 nan 0.000 0.514 154 T N 0.234 114.832 114.554 0.074 0.000 2.929 154 T HA -0.203 4.147 4.350 0.000 0.000 0.271 154 T C 1.736 176.376 174.700 -0.100 0.000 1.085 154 T CA 1.424 63.489 62.100 -0.059 0.000 1.125 154 T CB -0.264 68.700 68.868 0.160 0.000 0.874 154 T HN 0.077 nan 8.240 nan 0.000 0.494 155 R N 0.304 120.794 120.500 -0.017 0.000 2.299 155 R HA 0.118 4.458 4.340 0.000 0.000 0.197 155 R C 1.924 178.164 176.300 -0.101 0.000 0.971 155 R CA 0.651 56.730 56.100 -0.035 0.000 1.030 155 R CB 0.221 30.556 30.300 0.058 0.000 0.932 155 R HN 0.400 nan 8.270 nan 0.000 0.477 156 E N -2.006 118.085 120.200 -0.181 0.000 2.473 156 E HA 0.047 4.398 4.350 0.000 0.000 0.204 156 E C 0.861 177.300 176.600 -0.269 0.000 0.994 156 E CA 0.346 56.653 56.400 -0.156 0.000 0.945 156 E CB 0.868 30.521 29.700 -0.079 0.000 0.990 156 E HN 0.169 nan 8.360 nan 0.000 0.493 157 T N 0.317 114.562 114.554 -0.516 0.000 2.852 157 T HA -0.059 4.291 4.350 0.000 0.000 0.256 157 T C 2.052 176.544 174.700 -0.346 0.000 1.038 157 T CA 0.576 62.355 62.100 -0.535 0.000 1.141 157 T CB -0.067 68.240 68.868 -0.934 0.000 0.869 157 T HN -0.066 nan 8.240 nan 0.000 0.439 158 V N 1.996 121.640 119.914 -0.451 0.000 2.231 158 V HA -0.300 3.821 4.120 0.000 0.000 0.248 158 V C 2.706 178.459 176.094 -0.568 0.000 1.054 158 V CA 2.210 64.163 62.300 -0.579 0.000 1.015 158 V CB -0.787 30.452 31.823 -0.974 0.000 0.638 158 V HN 0.518 nan 8.190 nan 0.000 0.444 159 Q N -0.746 118.733 119.800 -0.535 0.000 1.998 159 Q HA -0.317 4.023 4.340 0.000 0.000 0.209 159 Q C 2.285 178.222 176.000 -0.105 0.000 1.002 159 Q CA 2.828 58.495 55.803 -0.227 0.000 0.858 159 Q CB -0.493 28.248 28.738 0.006 0.000 0.932 159 Q HN 0.803 nan 8.270 nan 0.000 0.416 160 W N 1.068 122.261 121.300 -0.178 0.000 2.325 160 W HA -0.250 4.410 4.660 0.000 0.000 0.299 160 W C 1.537 177.990 176.519 -0.111 0.000 1.215 160 W CA 1.283 58.557 57.345 -0.118 0.000 1.244 160 W CB -0.210 29.178 29.460 -0.120 0.000 1.140 160 W HN 0.312 nan 8.180 nan 0.000 0.523 161 L N 0.311 121.358 121.223 -0.292 0.000 2.056 161 L HA -0.256 4.085 4.340 0.000 0.000 0.207 161 L C 2.670 179.353 176.870 -0.312 0.000 1.078 161 L CA 1.139 55.778 54.840 -0.336 0.000 0.749 161 L CB -1.003 40.916 42.059 -0.235 0.000 0.901 161 L HN -0.008 nan 8.230 nan 0.000 0.433 162 L N -0.514 120.551 121.223 -0.264 0.000 2.023 162 L HA -0.143 4.197 4.340 0.000 0.000 0.205 162 L C 2.220 178.979 176.870 -0.186 0.000 1.073 162 L CA 1.176 55.897 54.840 -0.198 0.000 0.745 162 L CB -0.527 41.445 42.059 -0.146 0.000 0.900 162 L HN 0.341 nan 8.230 nan 0.000 0.435 163 N N -0.336 118.247 118.700 -0.194 0.000 2.415 163 N HA -0.021 4.719 4.740 0.000 0.000 0.176 163 N C 1.476 176.809 175.510 -0.295 0.000 1.042 163 N CA 1.107 54.057 53.050 -0.166 0.000 0.902 163 N CB 0.310 38.750 38.487 -0.079 0.000 0.986 163 N HN 0.353 nan 8.380 nan 0.000 0.447 164 G N 0.884 109.332 108.800 -0.587 0.000 2.600 164 G HA2 -0.055 3.906 3.960 0.000 0.000 0.225 164 G HA3 -0.055 3.906 3.960 0.000 0.000 0.225 164 G C 1.378 175.865 174.900 -0.689 0.000 1.623 164 G CA 0.505 45.009 45.100 -0.993 0.000 0.903 164 G HN 0.073 nan 8.290 nan 0.000 0.574 165 T N 0.710 114.787 114.554 -0.794 0.000 2.597 165 T HA -0.286 4.064 4.350 0.000 0.000 0.267 165 T C 2.312 177.005 174.700 -0.013 0.000 1.053 165 T CA 1.637 63.598 62.100 -0.231 0.000 1.165 165 T CB -0.904 67.880 68.868 -0.139 0.000 0.863 165 T HN 0.395 nan 8.240 nan 0.000 0.427 166 c N 2.435 120.987 118.600 -0.079 0.000 2.303 166 c HA -0.149 4.421 4.570 0.000 0.000 0.273 166 c C -0.173 173.957 174.090 0.067 0.000 1.154 166 c CA 1.669 58.014 56.329 0.027 0.000 1.784 166 c CB -1.504 40.968 42.510 -0.063 0.000 1.993 166 c HN 0.418 nan 8.230 nan 0.000 0.430 167 P HA -0.195 nan 4.420 nan 0.000 0.214 167 P C 1.711 179.033 177.300 0.037 0.000 1.172 167 P CA 2.090 65.184 63.100 -0.009 0.000 0.925 167 P CB -0.353 31.321 31.700 -0.043 0.000 0.793 168 Q N -1.952 117.891 119.800 0.072 0.000 2.082 168 Q HA -0.255 4.085 4.340 0.000 0.000 0.211 168 Q C 2.122 178.253 176.000 0.218 0.000 1.002 168 Q CA 1.728 57.629 55.803 0.163 0.000 0.868 168 Q CB -0.974 27.907 28.738 0.238 0.000 0.931 168 Q HN 0.201 nan 8.270 nan 0.000 0.414 169 F N 1.230 121.212 119.950 0.053 0.000 2.043 169 F HA -0.267 4.260 4.527 0.000 0.000 0.297 169 F C 2.183 177.886 175.800 -0.162 0.000 1.121 169 F CA 1.477 59.326 58.000 -0.252 0.000 1.199 169 F CB -0.773 38.032 39.000 -0.325 0.000 0.968 169 F HN -0.174 nan 8.300 nan 0.000 0.478 170 V N 0.016 119.781 119.914 -0.248 0.000 2.252 170 V HA -0.369 3.752 4.120 0.000 0.000 0.249 170 V C 2.542 178.512 176.094 -0.207 0.000 1.056 170 V CA 2.273 64.399 62.300 -0.290 0.000 1.022 170 V CB -1.352 30.423 31.823 -0.081 0.000 0.641 170 V HN 0.430 nan 8.190 nan 0.000 0.445 171 S N 0.427 116.066 115.700 -0.102 0.000 2.392 171 S HA -0.217 4.253 4.470 0.000 0.000 0.232 171 S C 1.987 176.535 174.600 -0.087 0.000 1.041 171 S CA 1.566 59.725 58.200 -0.069 0.000 1.026 171 S CB -0.853 62.336 63.200 -0.019 0.000 0.845 171 S HN 0.742 nan 8.310 nan 0.000 0.465 172 G N 1.443 110.182 108.800 -0.101 0.000 2.464 172 G HA2 -0.112 3.848 3.960 0.000 0.000 0.214 172 G HA3 -0.112 3.848 3.960 0.000 0.000 0.214 172 G C 1.310 176.115 174.900 -0.158 0.000 1.218 172 G CA 0.646 45.695 45.100 -0.086 0.000 0.794 172 G HN 0.418 nan 8.290 nan 0.000 0.542 173 L N -0.036 120.992 121.223 -0.326 0.000 2.085 173 L HA -0.203 4.138 4.340 0.000 0.000 0.218 173 L C 2.985 179.792 176.870 -0.106 0.000 1.080 173 L CA 1.045 55.742 54.840 -0.238 0.000 0.776 173 L CB -0.216 41.575 42.059 -0.447 0.000 0.891 173 L HN 0.249 nan 8.230 nan 0.000 0.437 174 L N -0.672 120.469 121.223 -0.136 0.000 1.988 174 L HA -0.232 4.108 4.340 0.000 0.000 0.207 174 L C 2.703 179.457 176.870 -0.193 0.000 1.071 174 L CA 1.962 56.716 54.840 -0.144 0.000 0.744 174 L CB -0.677 41.306 42.059 -0.128 0.000 0.893 174 L HN 0.442 nan 8.230 nan 0.000 0.433 175 E N 0.128 120.238 120.200 -0.149 0.000 2.051 175 E HA -0.224 4.126 4.350 0.000 0.000 0.192 175 E C 1.974 178.474 176.600 -0.167 0.000 0.991 175 E CA 1.690 58.005 56.400 -0.142 0.000 0.799 175 E CB -0.435 29.212 29.700 -0.089 0.000 0.748 175 E HN 0.479 nan 8.360 nan 0.000 0.449 176 S N 0.149 115.766 115.700 -0.138 0.000 2.507 176 S HA 0.041 4.511 4.470 0.000 0.000 0.235 176 S C 1.877 176.284 174.600 -0.321 0.000 0.988 176 S CA 0.505 58.632 58.200 -0.122 0.000 0.944 176 S CB 0.118 63.320 63.200 0.003 0.000 0.762 176 S HN 0.431 nan 8.310 nan 0.000 0.526 177 G N 0.848 109.322 108.800 -0.543 0.000 3.044 177 G HA2 0.151 4.111 3.960 0.000 0.000 0.223 177 G HA3 0.151 4.111 3.960 0.000 0.000 0.223 177 G C 1.280 175.681 174.900 -0.832 0.000 1.123 177 G CA -0.351 43.972 45.100 -1.295 0.000 0.765 177 G HN 0.188 nan 8.290 nan 0.000 0.546 178 K N 2.221 122.343 120.400 -0.464 0.000 2.056 178 K HA -0.281 4.039 4.320 0.000 0.000 0.225 178 K C 2.913 179.336 176.600 -0.294 0.000 1.053 178 K CA 1.980 58.079 56.287 -0.313 0.000 0.966 178 K CB -1.073 31.293 32.500 -0.223 0.000 0.735 178 K HN 0.465 nan 8.250 nan 0.000 0.455 179 S N 0.583 116.110 115.700 -0.288 0.000 2.406 179 S HA -0.298 4.172 4.470 0.000 0.000 0.242 179 S C 2.088 176.564 174.600 -0.206 0.000 1.079 179 S CA 2.279 60.349 58.200 -0.216 0.000 1.133 179 S CB -0.428 62.659 63.200 -0.189 0.000 1.005 179 S HN 0.581 nan 8.310 nan 0.000 0.443 180 E N 0.733 120.763 120.200 -0.285 0.000 2.216 180 E HA 0.186 4.536 4.350 0.000 0.000 0.192 180 E C 1.987 178.506 176.600 -0.136 0.000 0.973 180 E CA 0.186 56.483 56.400 -0.172 0.000 0.851 180 E CB -0.131 29.572 29.700 0.005 0.000 0.804 180 E HN 0.606 nan 8.360 nan 0.000 0.477 181 L N 0.808 121.979 121.223 -0.086 0.000 2.201 181 L HA -0.105 4.236 4.340 0.000 0.000 0.212 181 L C 2.375 179.356 176.870 0.184 0.000 1.105 181 L CA 0.876 55.828 54.840 0.188 0.000 0.775 181 L CB -0.277 42.016 42.059 0.390 0.000 0.913 181 L HN 0.022 nan 8.230 nan 0.000 0.440 182 K N 0.502 120.913 120.400 0.018 0.000 2.228 182 K HA -0.056 4.264 4.320 0.000 0.000 0.202 182 K C 0.858 177.440 176.600 -0.030 0.000 1.051 182 K CA 0.045 56.343 56.287 0.017 0.000 0.960 182 K CB -0.052 32.422 32.500 -0.044 0.000 0.743 182 K HN 0.198 nan 8.250 nan 0.000 0.458 183 K N 2.224 122.527 120.400 -0.161 0.000 2.579 183 K HA -0.165 4.155 4.320 0.000 0.000 0.277 183 K C -0.423 176.062 176.600 -0.192 0.000 0.985 183 K CA 1.043 57.181 56.287 -0.248 0.000 1.088 183 K CB 0.319 32.548 32.500 -0.451 0.000 0.836 183 K HN 0.059 nan 8.250 nan 0.000 0.487 184 Q N 2.747 122.529 119.800 -0.030 0.000 2.304 184 Q HA 0.325 4.666 4.340 0.000 0.000 0.270 184 Q C -1.366 174.733 176.000 0.165 0.000 1.035 184 Q CA -0.909 54.984 55.803 0.149 0.000 0.781 184 Q CB 2.445 31.286 28.738 0.173 0.000 1.261 184 Q HN 0.321 nan 8.270 nan 0.000 0.444 185 V N 2.857 122.936 119.914 0.276 0.000 2.448 185 V HA 0.311 4.431 4.120 0.000 0.000 0.295 185 V C -0.188 176.015 176.094 0.182 0.000 1.025 185 V CA -0.895 61.537 62.300 0.219 0.000 0.859 185 V CB 1.644 33.626 31.823 0.265 0.000 0.988 185 V HN 0.580 nan 8.190 nan 0.000 0.431 186 K N 6.580 127.052 120.400 0.121 0.000 2.339 186 K HA 0.337 4.658 4.320 0.000 0.000 0.286 186 K C -2.398 174.231 176.600 0.050 0.000 1.050 186 K CA -1.195 55.133 56.287 0.068 0.000 0.956 186 K CB 0.872 33.417 32.500 0.075 0.000 0.990 186 K HN 0.449 nan 8.250 nan 0.000 0.475 187 P HA 0.112 nan 4.420 nan 0.000 0.286 187 P C -1.332 175.969 177.300 0.001 0.000 1.261 187 P CA -0.630 62.442 63.100 -0.047 0.000 0.821 187 P CB 1.003 32.550 31.700 -0.255 0.000 1.013 188 K N 1.271 121.713 120.400 0.070 0.000 2.123 188 K HA 0.817 5.137 4.320 0.000 0.000 0.259 188 K C -0.944 175.797 176.600 0.234 0.000 0.960 188 K CA -0.951 55.425 56.287 0.147 0.000 0.872 188 K CB 1.740 34.339 32.500 0.165 0.000 1.079 188 K HN 0.440 nan 8.250 nan 0.000 0.440 189 A N 2.337 125.297 122.820 0.232 0.000 2.454 189 A HA 0.810 5.130 4.320 0.000 0.000 0.302 189 A C -1.918 175.889 177.584 0.372 0.000 1.079 189 A CA -0.907 51.221 52.037 0.152 0.000 0.731 189 A CB 0.688 19.649 19.000 -0.064 0.000 1.299 189 A HN 0.972 nan 8.150 nan 0.000 0.413 190 W N 0.172 121.520 121.300 0.081 0.000 3.066 190 W HA 0.698 5.358 4.660 0.000 0.000 0.330 190 W C -2.191 174.471 176.519 0.237 0.000 1.253 190 W CA -0.934 56.478 57.345 0.113 0.000 1.187 190 W CB 0.497 30.003 29.460 0.077 0.000 1.434 190 W HN 0.608 nan 8.180 nan 0.000 0.572 191 L N 2.636 124.104 121.223 0.409 0.000 2.299 191 L HA 0.931 5.272 4.340 0.000 0.000 0.268 191 L C 0.296 177.540 176.870 0.625 0.000 1.012 191 L CA -1.059 54.068 54.840 0.478 0.000 0.816 191 L CB 1.761 44.161 42.059 0.569 0.000 1.355 191 L HN 0.789 nan 8.230 nan 0.000 0.457 192 S N -1.616 114.506 115.700 0.703 0.000 2.688 192 S HA 0.669 5.139 4.470 0.000 0.000 0.269 192 S C -0.965 173.926 174.600 0.484 0.000 1.060 192 S CA -0.770 57.797 58.200 0.611 0.000 0.844 192 S CB 1.328 64.836 63.200 0.513 0.000 1.095 192 S HN 0.865 nan 8.310 nan 0.000 0.466 193 R N 0.013 120.744 120.500 0.386 0.000 2.474 193 R HA 0.883 5.223 4.340 0.000 0.000 0.295 193 R C 0.519 176.884 176.300 0.109 0.000 0.980 193 R CA -0.524 55.665 56.100 0.148 0.000 0.934 193 R CB 0.561 30.973 30.300 0.186 0.000 1.101 193 R HN 1.923 nan 8.270 nan 0.000 0.469 194 G N 2.648 111.456 108.800 0.012 0.000 2.371 194 G HA2 0.592 4.552 3.960 0.000 0.000 0.326 194 G HA3 0.592 4.552 3.960 0.000 0.000 0.326 194 G C -2.577 172.320 174.900 -0.004 0.000 1.127 194 G CA -1.593 43.521 45.100 0.022 0.000 0.885 194 G HN 0.551 nan 8.290 nan 0.000 0.477 195 P HA 0.008 nan 4.420 nan 0.000 0.266 195 P C 0.323 177.610 177.300 -0.022 0.000 1.180 195 P CA 0.181 63.284 63.100 0.004 0.000 0.765 195 P CB 0.508 32.217 31.700 0.014 0.000 0.806 196 S N 2.926 118.612 115.700 -0.023 0.000 2.448 196 S HA 0.269 4.739 4.470 0.000 0.000 0.279 196 S C -1.623 172.960 174.600 -0.029 0.000 1.195 196 S CA -0.892 57.286 58.200 -0.038 0.000 1.051 196 S CB 0.438 63.618 63.200 -0.034 0.000 0.948 196 S HN 0.282 nan 8.310 nan 0.000 0.493 197 P HA 0.045 nan 4.420 nan 0.000 0.216 197 P C 1.173 178.459 177.300 -0.023 0.000 1.153 197 P CA 1.847 64.930 63.100 -0.028 0.000 0.858 197 P CB -0.059 31.620 31.700 -0.035 0.000 0.789 198 G N -3.754 105.030 108.800 -0.027 0.000 4.320 198 G HA2 0.025 3.985 3.960 0.000 0.000 0.150 198 G HA3 0.025 3.985 3.960 0.000 0.000 0.150 198 G C -2.004 172.881 174.900 -0.024 0.000 0.889 198 G CA -0.198 44.889 45.100 -0.022 0.000 0.877 198 G HN 0.263 nan 8.290 nan 0.000 0.425 199 P HA 0.270 nan 4.420 nan 0.000 0.272 199 P C 0.990 178.273 177.300 -0.028 0.000 1.248 199 P CA 0.760 63.840 63.100 -0.033 0.000 0.799 199 P CB 0.446 32.120 31.700 -0.044 0.000 0.997 200 G N -0.192 108.593 108.800 -0.026 0.000 3.210 200 G HA2 0.082 4.042 3.960 0.000 0.000 0.220 200 G HA3 0.082 4.042 3.960 0.000 0.000 0.220 200 G C 0.665 175.550 174.900 -0.025 0.000 1.200 200 G CA -0.341 44.747 45.100 -0.020 0.000 0.834 200 G HN 0.693 nan 8.290 nan 0.000 0.524 201 R N -1.220 119.257 120.500 -0.038 0.000 2.837 201 R HA 0.743 5.083 4.340 0.000 0.000 0.271 201 R C -0.919 175.339 176.300 -0.069 0.000 0.993 201 R CA -0.947 55.120 56.100 -0.054 0.000 0.931 201 R CB 1.220 31.478 30.300 -0.069 0.000 1.206 201 R HN -0.008 nan 8.270 nan 0.000 0.474 202 L N 0.735 121.905 121.223 -0.088 0.000 2.970 202 L HA 0.613 4.953 4.340 0.000 0.000 0.214 202 L C -0.412 176.353 176.870 -0.175 0.000 1.317 202 L CA -1.333 53.443 54.840 -0.106 0.000 1.187 202 L CB 0.525 42.533 42.059 -0.086 0.000 2.155 202 L HN 0.659 nan 8.230 nan 0.000 0.554 203 L N -0.878 120.219 121.223 -0.209 0.000 2.464 203 L HA 0.620 4.961 4.340 0.000 0.000 0.266 203 L C -1.116 175.521 176.870 -0.388 0.000 0.965 203 L CA -0.536 54.126 54.840 -0.297 0.000 0.833 203 L CB 1.103 43.033 42.059 -0.214 0.000 1.296 203 L HN 0.074 nan 8.230 nan 0.000 0.405 204 L N 3.023 123.868 121.223 -0.630 0.000 2.468 204 L HA 0.798 5.138 4.340 0.000 0.000 0.254 204 L C -0.089 176.557 176.870 -0.373 0.000 1.171 204 L CA -0.305 54.081 54.840 -0.757 0.000 0.809 204 L CB 1.631 42.845 42.059 -1.408 0.000 1.155 204 L HN 0.560 nan 8.230 nan 0.000 0.473 205 V N -0.133 119.771 119.914 -0.017 0.000 2.655 205 V HA 0.275 4.396 4.120 0.000 0.000 0.301 205 V C -0.819 175.305 176.094 0.049 0.000 1.082 205 V CA -0.732 61.592 62.300 0.040 0.000 0.899 205 V CB 1.751 33.526 31.823 -0.081 0.000 1.014 205 V HN 0.847 nan 8.190 nan 0.000 0.429 206 c N 5.595 124.158 118.600 -0.062 0.000 2.341 206 c HA 0.690 5.260 4.570 0.000 0.000 0.338 206 c C -0.290 173.393 174.090 -0.679 0.000 1.257 206 c CA -0.092 56.002 56.329 -0.391 0.000 1.883 206 c CB -0.099 42.022 42.510 -0.648 0.000 2.334 206 c HN 0.932 nan 8.230 nan 0.000 0.524 207 H N 4.157 122.887 119.070 -0.567 0.000 2.658 207 H HA 0.525 5.082 4.556 0.000 0.000 0.337 207 H C -0.966 173.843 175.328 -0.864 0.000 1.009 207 H CA -0.238 55.314 56.048 -0.826 0.000 1.231 207 H CB 1.711 30.453 29.762 -1.700 0.000 1.508 207 H HN 0.472 nan 8.280 nan 0.000 0.517 208 V N 3.032 122.676 119.914 -0.451 0.000 2.531 208 V HA 0.436 4.556 4.120 0.000 0.000 0.301 208 V C -0.114 175.821 176.094 -0.264 0.000 1.034 208 V CA -0.692 61.372 62.300 -0.394 0.000 0.865 208 V CB 1.640 33.195 31.823 -0.447 0.000 0.995 208 V HN 0.907 nan 8.190 nan 0.000 0.424 209 S N 2.010 117.643 115.700 -0.112 0.000 2.579 209 S HA 0.817 5.287 4.470 0.000 0.000 0.272 209 S C 0.321 174.931 174.600 0.016 0.000 1.141 209 S CA 0.078 58.300 58.200 0.036 0.000 0.843 209 S CB 1.938 65.352 63.200 0.358 0.000 1.122 209 S HN 2.381 nan 8.310 nan 0.000 0.468 210 G N 0.813 109.697 108.800 0.140 0.000 2.132 210 G HA2 -0.116 3.845 3.960 0.000 0.000 0.228 210 G HA3 -0.116 3.845 3.960 0.000 0.000 0.228 210 G C -0.267 174.828 174.900 0.325 0.000 1.000 210 G CA 0.173 45.402 45.100 0.214 0.000 0.693 210 G HN 1.565 nan 8.290 nan 0.000 0.515 211 F N -1.121 118.913 119.950 0.140 0.000 2.403 211 F HA 0.840 5.367 4.527 0.000 0.000 0.326 211 F C 0.852 176.837 175.800 0.308 0.000 1.081 211 F CA -3.168 54.874 58.000 0.071 0.000 1.041 211 F CB 0.409 39.271 39.000 -0.231 0.000 1.234 211 F HN -0.013 nan 8.300 nan 0.000 0.503 212 Y N 1.549 122.055 120.300 0.343 0.000 2.296 212 Y HA 0.389 4.939 4.550 0.001 0.000 0.271 212 Y C -1.967 174.096 175.900 0.271 0.000 1.102 212 Y CA -0.094 58.185 58.100 0.298 0.000 1.147 212 Y CB -0.887 37.710 38.460 0.229 0.000 1.070 212 Y HN 0.330 nan 8.280 nan 0.000 0.495 213 P HA -0.033 nan 4.420 nan 0.000 0.257 213 P C 0.098 177.276 177.300 -0.204 0.000 1.189 213 P CA 0.770 63.885 63.100 0.025 0.000 0.780 213 P CB 0.417 32.197 31.700 0.133 0.000 0.772 214 K N 5.807 125.967 120.400 -0.401 0.000 2.127 214 K HA -0.164 4.156 4.320 0.000 0.000 0.212 214 K C -1.049 175.117 176.600 -0.722 0.000 1.050 214 K CA 1.009 56.762 56.287 -0.891 0.000 0.929 214 K CB -1.357 30.499 32.500 -1.073 0.000 0.715 214 K HN 0.475 nan 8.250 nan 0.000 0.457 215 P HA -0.036 nan 4.420 nan 0.000 0.261 215 P C -0.885 176.312 177.300 -0.171 0.000 1.183 215 P CA 0.477 63.410 63.100 -0.277 0.000 0.761 215 P CB 1.214 32.793 31.700 -0.201 0.000 0.785 216 V N 4.888 124.783 119.914 -0.031 0.000 3.120 216 V HA 0.571 4.691 4.120 0.000 0.000 0.303 216 V C -1.967 174.252 176.094 0.207 0.000 1.238 216 V CA -0.738 61.685 62.300 0.204 0.000 1.008 216 V CB 2.621 34.743 31.823 0.498 0.000 1.064 216 V HN 0.623 nan 8.190 nan 0.000 0.434 217 W N 5.213 126.544 121.300 0.051 0.000 2.538 217 W HA 0.786 5.446 4.660 0.000 0.000 0.322 217 W C -1.494 175.011 176.519 -0.023 0.000 1.028 217 W CA -0.465 56.877 57.345 -0.005 0.000 1.228 217 W CB 1.841 31.291 29.460 -0.017 0.000 1.356 217 W HN 0.437 nan 8.180 nan 0.000 0.452 218 V N 5.992 125.515 119.914 -0.651 0.000 2.488 218 V HA 0.724 4.844 4.120 0.000 0.000 0.293 218 V C -0.292 175.268 176.094 -0.890 0.000 1.027 218 V CA -0.873 61.045 62.300 -0.637 0.000 0.862 218 V CB 0.681 32.261 31.823 -0.404 0.000 1.008 218 V HN 0.475 nan 8.190 nan 0.000 0.428 219 K N 2.390 122.201 120.400 -0.981 0.000 2.371 219 K HA 0.541 4.862 4.320 0.000 0.000 0.251 219 K C -0.722 175.632 176.600 -0.411 0.000 0.934 219 K CA -0.727 55.134 56.287 -0.711 0.000 0.798 219 K CB 1.396 33.370 32.500 -0.876 0.000 1.204 219 K HN 0.697 nan 8.250 nan 0.000 0.427 220 W N 3.005 124.156 121.300 -0.248 0.000 3.285 220 W HA 0.171 4.831 4.660 0.001 0.000 0.426 220 W C 0.916 177.376 176.519 -0.099 0.000 0.957 220 W CA -0.393 56.852 57.345 -0.166 0.000 1.932 220 W CB -0.137 29.221 29.460 -0.170 0.000 0.961 220 W HN 0.698 nan 8.180 nan 0.000 0.832 221 M N -0.455 119.202 119.600 0.094 0.000 3.300 221 M HA 0.306 4.786 4.480 0.000 0.000 0.237 221 M C 1.575 177.959 176.300 0.141 0.000 1.613 221 M CA 0.490 55.864 55.300 0.124 0.000 1.690 221 M CB -0.561 32.125 32.600 0.142 0.000 1.288 221 M HN 0.186 nan 8.290 nan 0.000 0.520 222 R N 3.477 124.092 120.500 0.192 0.000 2.249 222 R HA -0.076 4.265 4.340 0.000 0.000 0.229 222 R C 1.230 177.633 176.300 0.172 0.000 1.104 222 R CA 2.142 58.365 56.100 0.205 0.000 0.876 222 R CB -2.295 28.102 30.300 0.163 0.000 0.871 222 R HN 0.913 nan 8.270 nan 0.000 0.426 223 G N -0.155 108.727 108.800 0.136 0.000 2.484 223 G HA2 0.185 4.145 3.960 0.000 0.000 0.235 223 G HA3 0.185 4.145 3.960 0.000 0.000 0.235 223 G C 0.798 175.776 174.900 0.130 0.000 1.282 223 G CA 0.308 45.484 45.100 0.127 0.000 0.857 223 G HN 0.623 nan 8.290 nan 0.000 0.571 224 E N 0.923 121.206 120.200 0.139 0.000 2.130 224 E HA -0.163 4.187 4.350 0.000 0.000 0.196 224 E C 1.021 177.679 176.600 0.097 0.000 0.998 224 E CA 0.993 57.472 56.400 0.131 0.000 0.806 224 E CB -0.051 29.723 29.700 0.123 0.000 0.738 224 E HN 0.620 nan 8.360 nan 0.000 0.459 225 Q N 2.035 121.885 119.800 0.083 0.000 2.348 225 Q HA 0.178 4.518 4.340 0.000 0.000 0.251 225 Q C -0.618 175.428 176.000 0.076 0.000 1.113 225 Q CA 0.047 55.891 55.803 0.067 0.000 0.902 225 Q CB 0.122 28.893 28.738 0.055 0.000 1.333 225 Q HN 0.032 nan 8.270 nan 0.000 0.457 226 E N 1.865 122.114 120.200 0.082 0.000 3.593 226 E HA -0.263 4.087 4.350 0.000 0.000 0.311 226 E C -0.130 176.524 176.600 0.090 0.000 0.834 226 E CA 0.902 57.363 56.400 0.101 0.000 1.014 226 E CB 0.178 29.939 29.700 0.101 0.000 1.006 226 E HN 0.514 nan 8.360 nan 0.000 0.521 227 Q N 0.631 120.491 119.800 0.099 0.000 3.105 227 Q HA 0.656 4.996 4.340 0.000 0.000 0.280 227 Q C -0.081 175.963 176.000 0.073 0.000 1.042 227 Q CA -0.508 55.342 55.803 0.079 0.000 0.857 227 Q CB 1.442 30.231 28.738 0.084 0.000 1.468 227 Q HN 0.601 nan 8.270 nan 0.000 0.494 228 Q N -1.471 118.358 119.800 0.049 0.000 2.975 228 Q HA 0.575 4.915 4.340 0.000 0.000 0.352 228 Q C 0.502 176.505 176.000 0.005 0.000 0.817 228 Q CA 0.024 55.845 55.803 0.031 0.000 0.830 228 Q CB 0.206 28.957 28.738 0.021 0.000 1.346 228 Q HN 1.079 nan 8.270 nan 0.000 0.505 229 G N -1.020 107.770 108.800 -0.015 0.000 2.225 229 G HA2 -0.173 3.787 3.960 0.000 0.000 0.254 229 G HA3 -0.173 3.787 3.960 0.000 0.000 0.254 229 G C 0.743 175.609 174.900 -0.056 0.000 0.988 229 G CA 0.763 45.836 45.100 -0.046 0.000 0.625 229 G HN 1.479 nan 8.290 nan 0.000 0.527 230 T N 0.315 114.856 114.554 -0.021 0.000 2.934 230 T HA 0.309 4.660 4.350 0.000 0.000 0.321 230 T C 0.485 175.157 174.700 -0.046 0.000 1.080 230 T CA 1.326 63.427 62.100 0.001 0.000 1.132 230 T CB 1.196 70.060 68.868 -0.008 0.000 1.039 230 T HN 0.498 nan 8.240 nan 0.000 0.543 231 Q N 2.805 122.578 119.800 -0.044 0.000 2.907 231 Q HA 0.314 4.654 4.340 0.000 0.000 0.262 231 Q C -2.662 173.287 176.000 -0.086 0.000 0.997 231 Q CA -1.914 53.847 55.803 -0.071 0.000 0.797 231 Q CB 0.677 29.367 28.738 -0.080 0.000 1.228 231 Q HN 0.300 nan 8.270 nan 0.000 0.466 232 P HA 0.125 nan 4.420 nan 0.000 0.266 232 P C -0.049 177.176 177.300 -0.125 0.000 1.195 232 P CA 0.174 63.187 63.100 -0.145 0.000 0.768 232 P CB 1.037 32.640 31.700 -0.163 0.000 0.838 233 G N 1.400 110.112 108.800 -0.145 0.000 2.642 233 G HA2 0.284 4.244 3.960 0.000 0.000 0.291 233 G HA3 0.284 4.244 3.960 0.000 0.000 0.291 233 G C -0.681 174.150 174.900 -0.114 0.000 1.345 233 G CA -0.578 44.451 45.100 -0.119 0.000 1.043 233 G HN 0.362 nan 8.290 nan 0.000 0.528 234 D N -0.805 119.547 120.400 -0.082 0.000 2.377 234 D HA 0.198 4.838 4.640 0.000 0.000 0.245 234 D C -0.263 175.992 176.300 -0.074 0.000 1.196 234 D CA 0.032 53.990 54.000 -0.070 0.000 0.962 234 D CB 1.357 42.139 40.800 -0.030 0.000 1.127 234 D HN -0.064 nan 8.370 nan 0.000 0.471 235 I N 1.329 121.855 120.570 -0.074 0.000 2.282 235 I HA 0.092 4.262 4.170 0.000 0.000 0.290 235 I C -0.193 176.014 176.117 0.149 0.000 1.090 235 I CA -0.221 61.056 61.300 -0.038 0.000 1.231 235 I CB -0.017 37.832 38.000 -0.252 0.000 1.434 235 I HN 0.057 nan 8.210 nan 0.000 0.487 236 L N 8.884 130.269 121.223 0.270 0.000 2.421 236 L HA 0.563 4.903 4.340 0.000 0.000 0.263 236 L C -2.056 175.179 176.870 0.607 0.000 1.122 236 L CA -1.351 53.726 54.840 0.396 0.000 0.804 236 L CB 0.068 42.328 42.059 0.335 0.000 1.150 236 L HN 0.373 nan 8.230 nan 0.000 0.457 237 P HA 0.216 nan 4.420 nan 0.000 0.287 237 P C -1.388 175.937 177.300 0.040 0.000 1.270 237 P CA -0.635 62.500 63.100 0.060 0.000 0.844 237 P CB 1.334 32.951 31.700 -0.139 0.000 1.068 238 N N 0.597 119.247 118.700 -0.084 0.000 2.372 238 N HA 0.254 4.994 4.740 0.000 0.000 0.285 238 N C 0.872 176.333 175.510 -0.082 0.000 1.008 238 N CA -0.465 52.572 53.050 -0.023 0.000 0.880 238 N CB 1.840 40.347 38.487 0.034 0.000 1.239 238 N HN 0.364 nan 8.380 nan 0.000 0.484 239 A N 1.389 124.186 122.820 -0.040 0.000 2.309 239 A HA -0.171 4.150 4.320 0.000 0.000 0.210 239 A C 0.679 178.243 177.584 -0.035 0.000 1.216 239 A CA 1.127 53.141 52.037 -0.038 0.000 0.731 239 A CB -0.467 18.523 19.000 -0.016 0.000 0.762 239 A HN 0.663 nan 8.150 nan 0.000 0.497 240 D N -2.338 118.042 120.400 -0.033 0.000 2.501 240 D HA 0.193 4.833 4.640 0.000 0.000 0.226 240 D C 0.373 176.677 176.300 0.008 0.000 1.198 240 D CA 0.227 54.225 54.000 -0.003 0.000 0.830 240 D CB -0.012 40.799 40.800 0.019 0.000 1.014 240 D HN 0.269 nan 8.370 nan 0.000 0.496 241 E N -1.053 119.111 120.200 -0.060 0.000 4.201 241 E HA -0.178 4.172 4.350 0.000 0.000 0.387 241 E C 0.580 177.060 176.600 -0.200 0.000 0.566 241 E CA 1.498 57.858 56.400 -0.067 0.000 1.404 241 E CB -2.271 27.516 29.700 0.146 0.000 1.860 241 E HN 0.621 nan 8.360 nan 0.000 0.379 242 T N -2.194 112.293 114.554 -0.113 0.000 2.814 242 T HA 0.511 4.861 4.350 0.000 0.000 0.284 242 T C 0.324 174.905 174.700 -0.198 0.000 0.998 242 T CA -0.300 61.795 62.100 -0.009 0.000 0.935 242 T CB 1.215 70.216 68.868 0.223 0.000 1.167 242 T HN 0.179 nan 8.240 nan 0.000 0.545 243 W N -1.253 120.308 121.300 0.435 0.000 3.207 243 W HA 0.687 5.347 4.660 0.000 0.000 0.326 243 W C -1.194 175.698 176.519 0.622 0.000 1.190 243 W CA -0.985 56.669 57.345 0.515 0.000 1.011 243 W CB 0.819 30.528 29.460 0.414 0.000 1.511 243 W HN 0.791 nan 8.180 nan 0.000 0.606 244 Y N 1.556 122.233 120.300 0.628 0.000 2.504 244 Y HA 0.722 5.272 4.550 0.000 0.000 0.344 244 Y C -1.974 174.052 175.900 0.209 0.000 1.023 244 Y CA -1.891 56.358 58.100 0.248 0.000 1.020 244 Y CB 1.451 40.025 38.460 0.191 0.000 1.282 244 Y HN 0.380 nan 8.280 nan 0.000 0.454 245 L N 5.685 126.460 121.223 -0.746 0.000 2.472 245 L HA 0.693 5.034 4.340 0.000 0.000 0.260 245 L C -1.836 174.502 176.870 -0.888 0.000 0.963 245 L CA -0.689 53.741 54.840 -0.683 0.000 0.829 245 L CB 2.240 44.150 42.059 -0.250 0.000 1.348 245 L HN 0.789 nan 8.230 nan 0.000 0.408 246 R N 3.848 123.963 120.500 -0.642 0.000 2.483 246 R HA 0.866 5.206 4.340 0.000 0.000 0.303 246 R C -1.748 174.370 176.300 -0.303 0.000 0.987 246 R CA -0.344 55.477 56.100 -0.465 0.000 0.881 246 R CB 1.578 31.691 30.300 -0.312 0.000 1.177 246 R HN 0.874 nan 8.270 nan 0.000 0.451 247 A N 3.137 125.792 122.820 -0.275 0.000 2.288 247 A HA 0.500 4.820 4.320 0.000 0.000 0.320 247 A C -0.098 177.532 177.584 0.077 0.000 1.217 247 A CA -0.530 51.428 52.037 -0.131 0.000 0.840 247 A CB 1.213 20.095 19.000 -0.196 0.000 1.179 247 A HN 0.800 nan 8.150 nan 0.000 0.504 248 T N -0.190 114.382 114.554 0.029 0.000 2.949 248 T HA 0.768 5.119 4.350 0.000 0.000 0.287 248 T C -0.711 173.864 174.700 -0.208 0.000 1.034 248 T CA -0.715 61.356 62.100 -0.049 0.000 1.018 248 T CB 1.234 70.030 68.868 -0.120 0.000 1.135 248 T HN 0.853 nan 8.240 nan 0.000 0.532 249 L N 0.914 121.828 121.223 -0.515 0.000 2.434 249 L HA 0.659 4.999 4.340 0.000 0.000 0.260 249 L C -1.790 174.798 176.870 -0.470 0.000 0.983 249 L CA -0.517 53.972 54.840 -0.586 0.000 0.820 249 L CB 2.278 43.685 42.059 -1.086 0.000 1.361 249 L HN 0.881 nan 8.230 nan 0.000 0.410 250 D N 2.660 122.863 120.400 -0.329 0.000 2.414 250 D HA 0.632 5.272 4.640 0.000 0.000 0.232 250 D C -1.065 175.086 176.300 -0.248 0.000 1.070 250 D CA 0.103 53.949 54.000 -0.257 0.000 0.839 250 D CB 1.261 41.957 40.800 -0.173 0.000 1.079 250 D HN 0.303 nan 8.370 nan 0.000 0.521 251 V N 2.147 121.901 119.914 -0.267 0.000 3.158 251 V HA 0.482 4.603 4.120 0.000 0.000 0.311 251 V C -0.011 175.984 176.094 -0.164 0.000 1.181 251 V CA -1.173 60.992 62.300 -0.225 0.000 1.054 251 V CB 1.843 33.490 31.823 -0.293 0.000 1.085 251 V HN 0.395 nan 8.190 nan 0.000 0.446 252 V N 0.101 119.941 119.914 -0.124 0.000 2.465 252 V HA 0.756 4.876 4.120 0.000 0.000 0.279 252 V C 1.136 177.184 176.094 -0.076 0.000 1.045 252 V CA 0.539 62.790 62.300 -0.082 0.000 0.938 252 V CB 0.739 32.528 31.823 -0.056 0.000 0.986 252 V HN 1.178 nan 8.190 nan 0.000 0.467 253 A N 4.312 127.101 122.820 -0.052 0.000 2.019 253 A HA 0.078 4.399 4.320 0.000 0.000 0.219 253 A C 2.168 179.758 177.584 0.010 0.000 1.164 253 A CA 1.835 53.861 52.037 -0.019 0.000 0.644 253 A CB -1.225 17.782 19.000 0.011 0.000 0.805 253 A HN 1.548 nan 8.150 nan 0.000 0.449 254 G N 0.831 109.631 108.800 0.001 0.000 2.599 254 G HA2 -0.310 3.651 3.960 0.000 0.000 0.219 254 G HA3 -0.310 3.651 3.960 0.000 0.000 0.219 254 G C 1.206 176.120 174.900 0.023 0.000 1.193 254 G CA 1.236 46.343 45.100 0.013 0.000 0.778 254 G HN 0.817 nan 8.290 nan 0.000 0.589 255 E N 0.090 120.296 120.200 0.010 0.000 2.558 255 E HA 0.603 4.953 4.350 0.000 0.000 0.205 255 E C 1.824 178.436 176.600 0.020 0.000 1.006 255 E CA 0.373 56.786 56.400 0.022 0.000 0.961 255 E CB 0.483 30.190 29.700 0.012 0.000 1.044 255 E HN 0.318 nan 8.360 nan 0.000 0.465 256 A N 1.206 124.026 122.820 0.000 0.000 2.259 256 A HA 0.191 4.511 4.320 0.000 0.000 0.212 256 A C 1.327 178.968 177.584 0.096 0.000 1.178 256 A CA 0.818 52.823 52.037 -0.053 0.000 0.734 256 A CB -0.326 18.599 19.000 -0.124 0.000 0.774 256 A HN 0.437 nan 8.150 nan 0.000 0.481 257 A N -2.567 120.351 122.820 0.164 0.000 2.271 257 A HA 0.531 4.851 4.320 0.000 0.000 0.288 257 A C 1.654 179.367 177.584 0.215 0.000 1.094 257 A CA 0.265 52.453 52.037 0.252 0.000 0.828 257 A CB -0.069 19.038 19.000 0.179 0.000 1.091 257 A HN 1.792 nan 8.150 nan 0.000 0.493 258 G N -0.750 108.202 108.800 0.253 0.000 2.245 258 G HA2 -0.232 3.729 3.960 0.000 0.000 0.264 258 G HA3 -0.232 3.729 3.960 0.000 0.000 0.264 258 G C 0.412 175.494 174.900 0.304 0.000 0.985 258 G CA 0.621 45.865 45.100 0.241 0.000 0.625 258 G HN 0.761 nan 8.290 nan 0.000 0.536 259 L N -0.113 121.298 121.223 0.312 0.000 2.444 259 L HA 0.569 4.909 4.340 0.000 0.000 0.251 259 L C 1.020 178.145 176.870 0.424 0.000 1.247 259 L CA 0.789 55.829 54.840 0.334 0.000 0.825 259 L CB 0.694 42.907 42.059 0.257 0.000 1.129 259 L HN 0.329 nan 8.230 nan 0.000 0.527 260 S N -1.521 114.417 115.700 0.398 0.000 2.611 260 S HA 0.346 4.817 4.470 0.000 0.000 0.268 260 S C -1.813 172.608 174.600 -0.297 0.000 1.156 260 S CA -0.657 57.562 58.200 0.031 0.000 0.817 260 S CB 1.586 64.673 63.200 -0.189 0.000 1.122 260 S HN 0.711 nan 8.310 nan 0.000 0.466 261 c N 3.481 121.706 118.600 -0.625 0.000 2.340 261 c HA 0.743 5.313 4.570 0.000 0.000 0.323 261 c C -0.834 172.968 174.090 -0.480 0.000 1.260 261 c CA -0.557 55.253 56.329 -0.865 0.000 1.464 261 c CB 0.062 41.866 42.510 -1.176 0.000 2.156 261 c HN 0.795 nan 8.230 nan 0.000 0.476 262 R N 4.796 125.095 120.500 -0.336 0.000 2.207 262 R HA 0.538 4.878 4.340 0.000 0.000 0.334 262 R C -0.952 175.317 176.300 -0.053 0.000 1.013 262 R CA -0.272 55.771 56.100 -0.094 0.000 0.858 262 R CB 1.460 31.864 30.300 0.173 0.000 1.094 262 R HN 0.640 nan 8.270 nan 0.000 0.457 263 V N 4.747 124.663 119.914 0.004 0.000 2.384 263 V HA 0.358 4.478 4.120 0.000 0.000 0.287 263 V C 0.078 176.294 176.094 0.204 0.000 1.020 263 V CA -0.717 61.619 62.300 0.060 0.000 0.850 263 V CB 1.842 33.643 31.823 -0.037 0.000 0.987 263 V HN 0.522 nan 8.190 nan 0.000 0.436 264 K N 4.177 124.784 120.400 0.346 0.000 2.270 264 K HA 0.657 4.977 4.320 0.000 0.000 0.255 264 K C -1.084 175.711 176.600 0.325 0.000 0.936 264 K CA -0.811 55.650 56.287 0.290 0.000 0.809 264 K CB 2.024 34.668 32.500 0.239 0.000 1.131 264 K HN 0.779 nan 8.250 nan 0.000 0.427 265 H N 0.972 120.129 119.070 0.145 0.000 3.151 265 H HA -0.027 4.529 4.556 0.000 0.000 0.333 265 H C 0.635 176.033 175.328 0.116 0.000 1.093 265 H CA 0.011 56.152 56.048 0.154 0.000 1.342 265 H CB 1.666 31.568 29.762 0.233 0.000 1.983 265 H HN 0.674 nan 8.280 nan 0.000 0.503 266 S N 2.858 118.306 115.700 -0.419 0.000 2.422 266 S HA -0.317 4.153 4.470 0.000 0.000 0.241 266 S C 1.992 176.661 174.600 0.114 0.000 1.076 266 S CA 2.472 60.565 58.200 -0.178 0.000 1.066 266 S CB -0.710 62.333 63.200 -0.262 0.000 0.890 266 S HN 0.675 nan 8.310 nan 0.000 0.465 267 S N 2.449 118.442 115.700 0.489 0.000 2.383 267 S HA 0.101 4.572 4.470 0.000 0.000 0.227 267 S C 0.857 175.606 174.600 0.249 0.000 1.026 267 S CA 0.475 58.912 58.200 0.395 0.000 0.981 267 S CB -1.003 62.440 63.200 0.404 0.000 0.818 267 S HN 0.603 nan 8.310 nan 0.000 0.472 268 L N 2.406 123.793 121.223 0.273 0.000 2.313 268 L HA 0.325 4.665 4.340 0.000 0.000 0.282 268 L C 1.351 178.291 176.870 0.116 0.000 1.092 268 L CA -0.740 54.197 54.840 0.162 0.000 0.831 268 L CB 0.469 42.623 42.059 0.158 0.000 1.159 268 L HN 0.075 nan 8.230 nan 0.000 0.442 269 E N 3.318 123.567 120.200 0.081 0.000 1.969 269 E HA -0.126 4.224 4.350 0.000 0.000 0.204 269 E C 1.669 178.293 176.600 0.039 0.000 0.982 269 E CA 1.659 58.090 56.400 0.052 0.000 0.871 269 E CB -0.223 29.502 29.700 0.040 0.000 0.815 269 E HN 0.853 nan 8.360 nan 0.000 0.527 270 G N 0.301 109.120 108.800 0.032 0.000 2.719 270 G HA2 -0.098 3.862 3.960 0.000 0.000 0.211 270 G HA3 -0.098 3.862 3.960 0.000 0.000 0.211 270 G C 0.641 175.558 174.900 0.029 0.000 1.140 270 G CA -0.238 44.873 45.100 0.020 0.000 0.790 270 G HN 0.146 nan 8.290 nan 0.000 0.529 271 Q N 1.883 121.709 119.800 0.043 0.000 2.257 271 Q HA 0.017 4.357 4.340 0.000 0.000 0.273 271 Q C -1.191 174.846 176.000 0.061 0.000 1.153 271 Q CA 0.057 55.890 55.803 0.050 0.000 0.922 271 Q CB 0.172 28.943 28.738 0.055 0.000 1.242 271 Q HN 0.096 nan 8.270 nan 0.000 0.409 272 D N 5.573 126.005 120.400 0.054 0.000 2.280 272 D HA 0.265 4.905 4.640 0.000 0.000 0.243 272 D C 0.345 176.676 176.300 0.052 0.000 1.129 272 D CA -0.192 53.850 54.000 0.069 0.000 0.848 272 D CB 0.802 41.643 40.800 0.067 0.000 1.107 272 D HN 0.567 nan 8.370 nan 0.000 0.471 273 I N 1.748 122.345 120.570 0.045 0.000 2.692 273 I HA -0.000 4.170 4.170 0.000 0.000 0.284 273 I C 0.141 176.230 176.117 -0.047 0.000 1.159 273 I CA 0.108 61.414 61.300 0.009 0.000 1.423 273 I CB 0.692 38.693 38.000 0.001 0.000 1.380 273 I HN -0.060 nan 8.210 nan 0.000 0.580 274 V N 7.693 127.559 119.914 -0.080 0.000 2.569 274 V HA 0.399 4.519 4.120 0.000 0.000 0.301 274 V C -0.331 175.569 176.094 -0.323 0.000 1.044 274 V CA -0.528 61.629 62.300 -0.239 0.000 0.874 274 V CB 1.897 33.567 31.823 -0.255 0.000 1.002 274 V HN 0.438 nan 8.190 nan 0.000 0.424 275 L N 5.348 126.336 121.223 -0.391 0.000 2.319 275 L HA 0.567 4.907 4.340 0.000 0.000 0.281 275 L C -1.172 175.553 176.870 -0.241 0.000 1.005 275 L CA -0.610 54.097 54.840 -0.221 0.000 0.828 275 L CB 1.483 43.486 42.059 -0.093 0.000 1.227 275 L HN 0.553 nan 8.230 nan 0.000 0.415 276 Y N 1.947 122.302 120.300 0.091 0.000 2.316 276 Y HA 0.114 4.665 4.550 0.000 0.000 0.331 276 Y C 0.483 176.510 175.900 0.213 0.000 1.083 276 Y CA -0.227 57.967 58.100 0.158 0.000 1.206 276 Y CB 0.723 39.248 38.460 0.109 0.000 1.195 276 Y HN 0.571 nan 8.280 nan 0.000 0.497 277 W N 0.000 121.472 121.300 0.287 0.000 2.388 277 W HA 0.000 4.660 4.660 0.000 0.000 0.303 277 W CA 0.000 57.495 57.345 0.249 0.000 1.226 277 W CB 0.000 29.618 29.460 0.263 0.000 1.126 277 W HN 0.000 nan 8.180 nan 0.000 0.535