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 1dg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGLIWAQAT SGVIGRGGDI PWRLPEDQAH FREITMGHTI VMGRRTWDSL DATA SEQUENCE PAKVRPLPGR RNVVLSRQAD FMASGAEVVG SLEEALTSPE TWVIGGGQVY DATA SEQUENCE ALALPYATRC EVTEVDIGLP REAGDALAPV LDETWRGETG EWRFSRSGLR DATA SEQUENCE YRLYSYHRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.191 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 V N 3.902 123.715 119.914 -0.168 0.000 2.448 2 V HA 0.915 5.035 4.120 0.001 0.000 0.295 2 V C 0.541 176.446 176.094 -0.316 0.000 1.025 2 V CA -0.386 61.785 62.300 -0.215 0.000 0.859 2 V CB 1.864 33.665 31.823 -0.036 0.000 0.988 2 V HN 0.934 nan 8.190 nan 0.000 0.431 3 G N 3.969 112.349 108.800 -0.699 0.000 2.453 3 G HA2 0.722 4.683 3.960 0.001 0.000 0.323 3 G HA3 0.722 4.683 3.960 0.001 0.000 0.323 3 G C -1.675 173.112 174.900 -0.188 0.000 1.198 3 G CA -0.612 43.977 45.100 -0.850 0.000 0.959 3 G HN 0.435 nan 8.290 nan 0.000 0.482 4 L N 0.814 122.169 121.223 0.221 0.000 2.329 4 L HA 0.648 4.989 4.340 0.001 0.000 0.279 4 L C -0.256 176.970 176.870 0.592 0.000 1.014 4 L CA -0.808 54.331 54.840 0.498 0.000 0.814 4 L CB 1.828 44.180 42.059 0.488 0.000 1.257 4 L HN 0.521 nan 8.230 nan 0.000 0.424 5 I N 3.232 124.192 120.570 0.650 0.000 2.499 5 I HA 0.676 4.847 4.170 0.001 0.000 0.288 5 I C -1.765 174.670 176.117 0.530 0.000 1.048 5 I CA -0.269 61.272 61.300 0.401 0.000 1.062 5 I CB 1.251 39.392 38.000 0.234 0.000 1.238 5 I HN 0.786 nan 8.210 nan 0.000 0.426 6 W N 6.368 127.753 121.300 0.142 0.000 2.989 6 W HA 0.849 5.507 4.660 -0.003 0.000 0.344 6 W C -2.151 174.462 176.519 0.157 0.000 1.233 6 W CA -0.981 56.450 57.345 0.142 0.000 1.187 6 W CB 0.607 29.954 29.460 -0.188 0.000 1.443 6 W HN 0.609 nan 8.180 nan 0.000 0.573 7 A N 2.145 125.286 122.820 0.535 0.000 2.343 7 A HA 0.771 5.092 4.320 0.001 0.000 0.316 7 A C -0.936 177.057 177.584 0.682 0.000 1.104 7 A CA -0.785 51.532 52.037 0.465 0.000 0.768 7 A CB 1.450 20.757 19.000 0.510 0.000 1.213 7 A HN 0.812 nan 8.150 nan 0.000 0.456 8 Q N 1.614 121.674 119.800 0.434 0.000 2.421 8 Q HA 0.802 5.143 4.340 0.001 0.000 0.280 8 Q C -0.384 175.584 176.000 -0.053 0.000 1.085 8 Q CA -0.815 55.201 55.803 0.355 0.000 0.807 8 Q CB 2.034 31.007 28.738 0.392 0.000 1.405 8 Q HN 1.086 nan 8.270 nan 0.000 0.419 9 A N 1.277 124.034 122.820 -0.105 0.000 2.366 9 A HA 0.247 4.568 4.320 0.001 0.000 0.249 9 A C 0.886 178.459 177.584 -0.018 0.000 1.084 9 A CA 0.107 52.026 52.037 -0.195 0.000 0.794 9 A CB 0.229 19.215 19.000 -0.024 0.000 1.034 9 A HN 0.890 nan 8.150 nan 0.000 0.491 10 T N 1.207 115.762 114.554 0.002 0.000 2.760 10 T HA -0.201 4.149 4.350 0.001 0.000 0.269 10 T C 2.124 176.855 174.700 0.053 0.000 1.047 10 T CA 2.345 64.481 62.100 0.060 0.000 1.139 10 T CB -0.396 68.521 68.868 0.081 0.000 0.855 10 T HN 1.035 nan 8.240 nan 0.000 0.471 11 S N 0.184 115.912 115.700 0.046 0.000 2.474 11 S HA 0.196 4.667 4.470 0.001 0.000 0.235 11 S C 1.956 176.587 174.600 0.051 0.000 0.997 11 S CA 1.075 59.304 58.200 0.048 0.000 0.949 11 S CB -0.319 62.913 63.200 0.053 0.000 0.766 11 S HN 0.773 nan 8.310 nan 0.000 0.517 12 G N -0.099 108.742 108.800 0.068 0.000 2.218 12 G HA2 -0.210 3.751 3.960 0.001 0.000 0.216 12 G HA3 -0.210 3.751 3.960 0.001 0.000 0.216 12 G C 0.023 174.975 174.900 0.087 0.000 0.994 12 G CA -0.179 44.957 45.100 0.061 0.000 0.637 12 G HN 0.664 nan 8.290 nan 0.000 0.505 13 V N 2.344 122.337 119.914 0.132 0.000 2.529 13 V HA 0.406 4.527 4.120 0.001 0.000 0.292 13 V C 1.700 177.989 176.094 0.325 0.000 1.028 13 V CA 1.072 63.482 62.300 0.184 0.000 1.074 13 V CB 1.060 33.006 31.823 0.205 0.000 0.958 13 V HN 0.671 nan 8.190 nan 0.000 0.481 14 I N 1.647 122.359 120.570 0.236 0.000 4.456 14 I HA 0.705 4.876 4.170 0.001 0.000 0.329 14 I C 0.737 176.885 176.117 0.052 0.000 1.313 14 I CA 0.226 61.693 61.300 0.278 0.000 1.205 14 I CB 0.827 38.955 38.000 0.213 0.000 1.179 14 I HN 0.611 nan 8.210 nan 0.000 0.419 15 G N 1.373 110.185 108.800 0.020 0.000 2.732 15 G HA2 0.663 4.624 3.960 0.001 0.000 0.296 15 G HA3 0.663 4.624 3.960 0.001 0.000 0.296 15 G C -1.870 173.013 174.900 -0.030 0.000 1.448 15 G CA -0.808 44.254 45.100 -0.063 0.000 0.911 15 G HN 0.242 nan 8.290 nan 0.000 0.528 16 R N 0.605 121.073 120.500 -0.054 0.000 2.515 16 R HA 0.522 4.862 4.340 0.001 0.000 0.278 16 R C 0.557 176.834 176.300 -0.040 0.000 1.107 16 R CA 0.216 56.300 56.100 -0.026 0.000 0.945 16 R CB 1.398 31.698 30.300 -0.000 0.000 1.219 16 R HN 2.064 nan 8.270 nan 0.000 0.434 17 G N 2.162 110.945 108.800 -0.029 0.000 2.273 17 G HA2 -0.199 3.762 3.960 0.001 0.000 0.280 17 G HA3 -0.199 3.762 3.960 0.001 0.000 0.280 17 G C 0.810 175.684 174.900 -0.043 0.000 1.047 17 G CA 0.715 45.797 45.100 -0.031 0.000 0.869 17 G HN 1.674 nan 8.290 nan 0.000 0.502 18 G N -1.685 107.085 108.800 -0.049 0.000 2.184 18 G HA2 -0.250 3.711 3.960 0.001 0.000 0.264 18 G HA3 -0.250 3.711 3.960 0.001 0.000 0.264 18 G C 0.123 174.974 174.900 -0.081 0.000 0.975 18 G CA 1.031 46.097 45.100 -0.057 0.000 0.642 18 G HN 0.928 nan 8.290 nan 0.000 0.536 19 D N -0.833 119.507 120.400 -0.100 0.000 2.585 19 D HA 0.578 5.219 4.640 0.001 0.000 0.254 19 D C 0.206 176.374 176.300 -0.220 0.000 1.067 19 D CA -0.682 53.229 54.000 -0.147 0.000 1.090 19 D CB 1.182 41.900 40.800 -0.136 0.000 1.408 19 D HN 0.118 nan 8.370 nan 0.000 0.554 20 I N 1.646 122.016 120.570 -0.332 0.000 2.304 20 I HA 0.150 4.321 4.170 0.001 0.000 0.291 20 I C -1.792 173.950 176.117 -0.625 0.000 1.018 20 I CA -1.760 59.165 61.300 -0.626 0.000 1.260 20 I CB 1.439 38.996 38.000 -0.737 0.000 1.390 20 I HN -0.035 nan 8.210 nan 0.000 0.475 21 P HA -0.014 nan 4.420 nan 0.000 0.279 21 P C -1.297 176.071 177.300 0.114 0.000 1.451 21 P CA 0.414 63.439 63.100 -0.125 0.000 0.783 21 P CB -0.456 31.307 31.700 0.104 0.000 1.490 22 W N -2.230 119.079 121.300 0.015 0.000 2.982 22 W HA 0.548 5.208 4.660 -0.000 0.000 0.344 22 W C -1.738 174.782 176.519 0.000 0.000 1.215 22 W CA -1.285 56.069 57.345 0.015 0.000 1.182 22 W CB 0.563 30.040 29.460 0.029 0.000 1.437 22 W HN -0.383 nan 8.180 nan 0.000 0.570 23 R N 1.623 122.299 120.500 0.293 0.000 2.437 23 R HA 0.779 5.120 4.340 0.001 0.000 0.310 23 R C -1.445 174.996 176.300 0.235 0.000 0.955 23 R CA -1.076 55.122 56.100 0.164 0.000 0.851 23 R CB 1.550 31.902 30.300 0.086 0.000 1.161 23 R HN 0.659 nan 8.270 nan 0.000 0.446 24 L N 4.206 125.536 121.223 0.177 0.000 2.420 24 L HA 0.367 4.708 4.340 0.001 0.000 0.260 24 L C -2.090 174.773 176.870 -0.012 0.000 1.508 24 L CA -1.034 53.847 54.840 0.069 0.000 0.835 24 L CB 1.811 43.920 42.059 0.082 0.000 1.018 24 L HN 0.505 nan 8.230 nan 0.000 0.520 25 P HA -0.165 nan 4.420 nan 0.000 0.221 25 P C 0.692 177.979 177.300 -0.022 0.000 1.145 25 P CA 1.150 64.243 63.100 -0.012 0.000 0.795 25 P CB 0.511 32.213 31.700 0.004 0.000 0.775 26 E N -0.131 120.032 120.200 -0.062 0.000 2.265 26 E HA -0.160 4.191 4.350 0.001 0.000 0.196 26 E C 1.733 178.303 176.600 -0.051 0.000 0.996 26 E CA 0.989 57.359 56.400 -0.051 0.000 0.832 26 E CB -0.753 28.899 29.700 -0.079 0.000 0.756 26 E HN 0.262 nan 8.360 nan 0.000 0.491 27 D N -0.326 120.016 120.400 -0.096 0.000 2.162 27 D HA -0.107 4.534 4.640 0.001 0.000 0.203 27 D C 1.652 178.012 176.300 0.101 0.000 0.967 27 D CA 0.613 54.615 54.000 0.004 0.000 0.840 27 D CB 0.098 40.900 40.800 0.003 0.000 0.972 27 D HN -0.011 nan 8.370 nan 0.000 0.482 28 Q N -0.081 119.748 119.800 0.048 0.000 2.173 28 Q HA -0.138 4.203 4.340 0.001 0.000 0.208 28 Q C 1.931 178.012 176.000 0.135 0.000 0.989 28 Q CA 1.970 57.810 55.803 0.061 0.000 0.872 28 Q CB -0.375 28.369 28.738 0.011 0.000 0.909 28 Q HN 0.339 nan 8.270 nan 0.000 0.420 29 A N -0.812 122.074 122.820 0.109 0.000 1.968 29 A HA -0.176 4.144 4.320 0.001 0.000 0.217 29 A C 1.924 179.575 177.584 0.111 0.000 1.169 29 A CA 1.406 53.502 52.037 0.100 0.000 0.638 29 A CB -0.665 18.384 19.000 0.081 0.000 0.812 29 A HN 0.584 nan 8.150 nan 0.000 0.446 30 H N -1.950 117.156 119.070 0.061 0.000 2.403 30 H HA -0.092 4.465 4.556 0.002 0.000 0.298 30 H C 1.916 177.248 175.328 0.007 0.000 1.059 30 H CA 1.543 57.605 56.048 0.024 0.000 1.363 30 H CB -0.198 29.583 29.762 0.031 0.000 1.410 30 H HN 0.475 nan 8.280 nan 0.000 0.528 31 F N 1.966 121.802 119.950 -0.191 0.000 2.075 31 F HA -0.166 4.363 4.527 0.004 0.000 0.297 31 F C 2.978 178.643 175.800 -0.225 0.000 1.113 31 F CA 1.804 59.667 58.000 -0.227 0.000 1.218 31 F CB -0.378 38.583 39.000 -0.065 0.000 0.984 31 F HN -0.014 nan 8.300 nan 0.000 0.472 32 R N 0.206 120.728 120.500 0.037 0.000 2.091 32 R HA -0.247 4.094 4.340 0.001 0.000 0.238 32 R C 2.311 178.497 176.300 -0.189 0.000 1.136 32 R CA 1.936 58.007 56.100 -0.048 0.000 0.959 32 R CB -0.462 29.876 30.300 0.064 0.000 0.856 32 R HN 0.459 nan 8.270 nan 0.000 0.437 33 E N 0.522 120.614 120.200 -0.179 0.000 2.077 33 E HA -0.167 4.183 4.350 0.001 0.000 0.193 33 E C 1.738 178.164 176.600 -0.291 0.000 0.989 33 E CA 1.446 57.737 56.400 -0.182 0.000 0.800 33 E CB -0.164 29.476 29.700 -0.101 0.000 0.746 33 E HN 0.301 nan 8.360 nan 0.000 0.452 34 I N 1.289 121.555 120.570 -0.507 0.000 2.233 34 I HA -0.174 3.996 4.170 0.001 0.000 0.243 34 I C 2.471 178.188 176.117 -0.667 0.000 1.093 34 I CA 1.955 62.848 61.300 -0.678 0.000 1.380 34 I CB -1.599 35.761 38.000 -1.066 0.000 1.067 34 I HN 0.431 nan 8.210 nan 0.000 0.413 35 T N -1.652 112.479 114.554 -0.705 0.000 3.014 35 T HA -0.031 4.320 4.350 0.001 0.000 0.263 35 T C 1.051 175.605 174.700 -0.244 0.000 1.078 35 T CA -0.135 61.677 62.100 -0.480 0.000 1.135 35 T CB -0.302 68.144 68.868 -0.703 0.000 0.895 35 T HN -0.005 nan 8.240 nan 0.000 0.480 36 M N 2.546 121.979 119.600 -0.278 0.000 2.261 36 M HA 0.377 4.857 4.480 0.001 0.000 0.350 36 M C 1.421 177.493 176.300 -0.380 0.000 1.343 36 M CA 0.543 55.704 55.300 -0.232 0.000 1.003 36 M CB -0.706 31.792 32.600 -0.169 0.000 1.848 36 M HN 0.640 nan 8.290 nan 0.000 0.456 37 G N 2.570 111.216 108.800 -0.257 0.000 2.162 37 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 37 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 37 G C 0.037 174.784 174.900 -0.257 0.000 0.976 37 G CA 0.422 45.362 45.100 -0.267 0.000 0.655 37 G HN 0.871 nan 8.290 nan 0.000 0.533 38 H N -0.490 118.618 119.070 0.063 0.000 2.771 38 H HA 0.643 5.203 4.556 0.007 0.000 0.344 38 H C 0.049 175.440 175.328 0.105 0.000 1.260 38 H CA -0.035 56.079 56.048 0.111 0.000 1.276 38 H CB 0.707 30.601 29.762 0.220 0.000 1.881 38 H HN 0.073 nan 8.280 nan 0.000 0.615 39 T N 2.802 117.516 114.554 0.266 0.000 2.817 39 T HA 0.409 4.759 4.350 0.001 0.000 0.293 39 T C 0.705 175.524 174.700 0.198 0.000 0.964 39 T CA -0.525 61.677 62.100 0.170 0.000 1.085 39 T CB -0.258 68.674 68.868 0.107 0.000 0.921 39 T HN 0.386 nan 8.240 nan 0.000 0.502 40 I N 0.424 121.101 120.570 0.178 0.000 2.474 40 I HA 0.820 4.990 4.170 0.001 0.000 0.294 40 I C -0.931 175.282 176.117 0.161 0.000 1.005 40 I CA -1.189 60.233 61.300 0.204 0.000 1.113 40 I CB 1.672 39.803 38.000 0.217 0.000 1.289 40 I HN 0.199 nan 8.210 nan 0.000 0.436 41 V N 7.256 127.261 119.914 0.152 0.000 2.495 41 V HA 0.624 4.745 4.120 0.001 0.000 0.298 41 V C 0.124 176.277 176.094 0.097 0.000 1.031 41 V CA -0.463 61.894 62.300 0.095 0.000 0.871 41 V CB 1.654 33.505 31.823 0.047 0.000 0.988 41 V HN 0.934 nan 8.190 nan 0.000 0.432 42 M N 3.190 122.832 119.600 0.069 0.000 2.569 42 M HA 0.853 5.334 4.480 0.001 0.000 0.279 42 M C -0.119 176.179 176.300 -0.003 0.000 1.253 42 M CA -0.573 54.753 55.300 0.043 0.000 0.867 42 M CB 2.180 34.858 32.600 0.130 0.000 1.727 42 M HN 0.608 nan 8.290 nan 0.000 0.467 43 G N 0.789 109.558 108.800 -0.052 0.000 2.507 43 G HA2 0.277 4.238 3.960 0.001 0.000 0.271 43 G HA3 0.277 4.238 3.960 0.001 0.000 0.271 43 G C 0.411 175.284 174.900 -0.046 0.000 1.189 43 G CA -0.566 44.488 45.100 -0.075 0.000 0.859 43 G HN 0.915 nan 8.290 nan 0.000 0.542 44 R N 0.483 120.906 120.500 -0.129 0.000 2.133 44 R HA -0.120 4.221 4.340 0.001 0.000 0.247 44 R C 2.457 178.730 176.300 -0.044 0.000 1.151 44 R CA 1.444 57.425 56.100 -0.199 0.000 0.971 44 R CB -0.241 29.763 30.300 -0.493 0.000 0.866 44 R HN 0.666 nan 8.270 nan 0.000 0.447 45 R N -1.060 119.407 120.500 -0.057 0.000 2.115 45 R HA -0.032 4.309 4.340 0.001 0.000 0.230 45 R C 2.230 178.537 176.300 0.012 0.000 1.111 45 R CA 1.685 57.773 56.100 -0.021 0.000 0.976 45 R CB -0.240 30.031 30.300 -0.048 0.000 0.870 45 R HN 0.217 nan 8.270 nan 0.000 0.445 46 T N 0.614 115.178 114.554 0.016 0.000 2.821 46 T HA -0.184 4.167 4.350 0.001 0.000 0.267 46 T C 1.224 175.973 174.700 0.080 0.000 1.046 46 T CA 0.991 63.103 62.100 0.019 0.000 1.139 46 T CB -0.202 68.667 68.868 0.002 0.000 0.871 46 T HN 0.481 nan 8.240 nan 0.000 0.454 47 W N 2.545 123.837 121.300 -0.013 0.000 2.354 47 W HA -0.169 4.492 4.660 0.002 0.000 0.315 47 W C 1.298 177.845 176.519 0.047 0.000 1.206 47 W CA 1.384 58.753 57.345 0.039 0.000 1.290 47 W CB -0.370 29.145 29.460 0.093 0.000 1.152 47 W HN 0.228 nan 8.180 nan 0.000 0.489 48 D N 0.265 120.741 120.400 0.126 0.000 2.182 48 D HA -0.184 4.456 4.640 0.001 0.000 0.201 48 D C 2.353 178.596 176.300 -0.095 0.000 0.986 48 D CA 2.204 56.214 54.000 0.017 0.000 0.847 48 D CB -0.591 40.277 40.800 0.113 0.000 0.942 48 D HN 0.249 nan 8.370 nan 0.000 0.467 49 S N -0.318 115.331 115.700 -0.084 0.000 2.522 49 S HA -0.000 4.471 4.470 0.001 0.000 0.227 49 S C 1.061 175.569 174.600 -0.153 0.000 0.986 49 S CA -0.194 57.943 58.200 -0.106 0.000 0.929 49 S CB -0.299 62.848 63.200 -0.088 0.000 0.769 49 S HN 0.120 nan 8.310 nan 0.000 0.529 50 L N 2.568 123.662 121.223 -0.215 0.000 2.410 50 L HA 0.331 4.671 4.340 0.001 0.000 0.273 50 L C -2.323 174.398 176.870 -0.248 0.000 1.152 50 L CA -2.027 52.665 54.840 -0.246 0.000 0.855 50 L CB 0.161 42.018 42.059 -0.336 0.000 1.129 50 L HN 0.051 nan 8.230 nan 0.000 0.463 51 P HA -0.006 nan 4.420 nan 0.000 0.269 51 P C 0.195 177.391 177.300 -0.173 0.000 1.209 51 P CA -0.064 62.944 63.100 -0.153 0.000 0.776 51 P CB 0.866 32.495 31.700 -0.118 0.000 0.876 52 A N 4.196 126.929 122.820 -0.145 0.000 2.032 52 A HA -0.247 4.074 4.320 0.001 0.000 0.221 52 A C 1.770 179.291 177.584 -0.105 0.000 1.165 52 A CA 1.830 53.786 52.037 -0.134 0.000 0.645 52 A CB -1.016 17.931 19.000 -0.089 0.000 0.807 52 A HN 0.705 nan 8.150 nan 0.000 0.453 53 K N -0.217 120.132 120.400 -0.085 0.000 2.288 53 K HA 0.015 4.336 4.320 0.001 0.000 0.201 53 K C 0.718 177.283 176.600 -0.058 0.000 1.048 53 K CA 1.486 57.738 56.287 -0.059 0.000 0.956 53 K CB -0.303 32.169 32.500 -0.046 0.000 0.746 53 K HN 0.544 nan 8.250 nan 0.000 0.461 54 V N -1.303 118.561 119.914 -0.084 0.000 2.988 54 V HA 0.365 4.485 4.120 0.001 0.000 0.356 54 V C -0.151 175.878 176.094 -0.109 0.000 1.380 54 V CA -0.849 61.410 62.300 -0.068 0.000 1.184 54 V CB -0.454 31.335 31.823 -0.055 0.000 1.204 54 V HN 0.190 nan 8.190 nan 0.000 0.530 55 R N 3.097 123.493 120.500 -0.174 0.000 2.320 55 R HA 0.551 4.892 4.340 0.001 0.000 0.319 55 R C -2.697 173.520 176.300 -0.138 0.000 0.969 55 R CA -1.656 54.239 56.100 -0.342 0.000 0.857 55 R CB 1.975 31.899 30.300 -0.627 0.000 1.160 55 R HN 0.356 nan 8.270 nan 0.000 0.491 56 P HA 0.085 nan 4.420 nan 0.000 0.276 56 P C -0.486 176.873 177.300 0.098 0.000 1.244 56 P CA -0.398 62.812 63.100 0.184 0.000 0.801 56 P CB 1.040 32.947 31.700 0.346 0.000 1.006 57 L N 2.847 124.149 121.223 0.131 0.000 2.477 57 L HA 0.160 4.501 4.340 0.001 0.000 0.272 57 L C -1.873 175.059 176.870 0.104 0.000 1.157 57 L CA -1.697 53.212 54.840 0.116 0.000 0.889 57 L CB -0.388 41.782 42.059 0.184 0.000 1.158 57 L HN 0.230 nan 8.230 nan 0.000 0.473 58 P HA 0.033 nan 4.420 nan 0.000 0.267 58 P C 0.767 178.093 177.300 0.044 0.000 1.200 58 P CA 0.375 63.507 63.100 0.053 0.000 0.772 58 P CB 0.712 32.434 31.700 0.036 0.000 0.855 59 G N 1.095 109.914 108.800 0.033 0.000 2.153 59 G HA2 -0.276 3.685 3.960 0.001 0.000 0.252 59 G HA3 -0.276 3.685 3.960 0.001 0.000 0.252 59 G C 0.071 174.977 174.900 0.011 0.000 0.994 59 G CA -0.055 45.052 45.100 0.012 0.000 0.698 59 G HN 0.608 nan 8.290 nan 0.000 0.521 60 R N -1.164 119.363 120.500 0.045 0.000 2.698 60 R HA 0.557 4.898 4.340 0.001 0.000 0.275 60 R C 0.024 176.376 176.300 0.088 0.000 1.001 60 R CA -1.002 55.136 56.100 0.063 0.000 0.896 60 R CB 1.314 31.661 30.300 0.079 0.000 1.218 60 R HN 0.166 nan 8.270 nan 0.000 0.462 61 R N 2.285 122.840 120.500 0.092 0.000 2.248 61 R HA 0.177 4.517 4.340 0.001 0.000 0.337 61 R C -0.966 175.397 176.300 0.105 0.000 1.085 61 R CA -0.355 55.797 56.100 0.086 0.000 0.934 61 R CB 0.134 30.478 30.300 0.073 0.000 1.034 61 R HN 0.480 nan 8.270 nan 0.000 0.465 62 N N 2.656 121.428 118.700 0.120 0.000 2.458 62 N HA 0.158 4.899 4.740 0.001 0.000 0.270 62 N C -1.188 174.365 175.510 0.070 0.000 1.102 62 N CA -0.166 52.975 53.050 0.151 0.000 0.967 62 N CB 1.826 40.471 38.487 0.264 0.000 1.078 62 N HN 0.203 nan 8.380 nan 0.000 0.471 63 V N 2.539 122.492 119.914 0.065 0.000 2.487 63 V HA 0.442 4.562 4.120 0.001 0.000 0.298 63 V C -0.368 175.721 176.094 -0.008 0.000 1.028 63 V CA -0.825 61.477 62.300 0.003 0.000 0.860 63 V CB 1.855 33.684 31.823 0.011 0.000 0.991 63 V HN 0.295 nan 8.190 nan 0.000 0.427 64 V N 5.891 125.757 119.914 -0.080 0.000 2.409 64 V HA 0.436 4.557 4.120 0.001 0.000 0.291 64 V C -0.108 175.931 176.094 -0.093 0.000 1.020 64 V CA -0.549 61.696 62.300 -0.093 0.000 0.848 64 V CB 1.828 33.512 31.823 -0.232 0.000 0.990 64 V HN 0.668 nan 8.190 nan 0.000 0.430 65 L N 3.942 125.114 121.223 -0.085 0.000 2.319 65 L HA 0.600 4.941 4.340 0.001 0.000 0.280 65 L C 0.268 177.054 176.870 -0.139 0.000 1.099 65 L CA 0.481 55.264 54.840 -0.095 0.000 0.828 65 L CB 1.489 43.497 42.059 -0.085 0.000 1.150 65 L HN 0.803 nan 8.230 nan 0.000 0.442 66 S N 3.360 118.982 115.700 -0.130 0.000 2.533 66 S HA 0.405 4.876 4.470 0.001 0.000 0.271 66 S C 0.190 174.731 174.600 -0.098 0.000 1.143 66 S CA -0.758 57.339 58.200 -0.171 0.000 0.891 66 S CB 1.633 64.671 63.200 -0.270 0.000 1.105 66 S HN 0.701 nan 8.310 nan 0.000 0.468 67 R N 1.464 121.908 120.500 -0.094 0.000 2.334 67 R HA 0.165 4.505 4.340 0.001 0.000 0.220 67 R C -0.156 176.126 176.300 -0.031 0.000 0.917 67 R CA 0.231 56.298 56.100 -0.054 0.000 1.073 67 R CB 0.171 30.441 30.300 -0.050 0.000 1.056 67 R HN 0.576 nan 8.270 nan 0.000 0.506 68 Q N 0.585 120.372 119.800 -0.023 0.000 2.465 68 Q HA 0.286 4.627 4.340 0.001 0.000 0.237 68 Q C -0.455 175.578 176.000 0.056 0.000 1.051 68 Q CA -0.371 55.450 55.803 0.030 0.000 0.874 68 Q CB 1.768 30.555 28.738 0.081 0.000 1.207 68 Q HN 0.112 nan 8.270 nan 0.000 0.508 69 A N 3.664 126.501 122.820 0.029 0.000 3.004 69 A HA 0.108 4.429 4.320 0.001 0.000 0.252 69 A C -0.032 177.569 177.584 0.027 0.000 1.802 69 A CA 0.365 52.416 52.037 0.023 0.000 1.424 69 A CB -0.774 18.230 19.000 0.007 0.000 1.005 69 A HN 0.920 nan 8.150 nan 0.000 0.631 70 D N -2.778 117.653 120.400 0.052 0.000 2.649 70 D HA -0.052 4.589 4.640 0.001 0.000 0.507 70 D C -0.038 176.283 176.300 0.036 0.000 1.091 70 D CA -0.620 53.397 54.000 0.029 0.000 1.076 70 D CB -0.951 39.865 40.800 0.026 0.000 1.647 70 D HN 0.217 nan 8.370 nan 0.000 0.356 71 F N 3.063 122.982 119.950 -0.051 0.000 2.607 71 F HA 0.315 4.842 4.527 0.001 0.000 0.374 71 F C 0.089 175.841 175.800 -0.079 0.000 1.104 71 F CA -0.157 57.807 58.000 -0.060 0.000 1.296 71 F CB 0.503 39.456 39.000 -0.078 0.000 1.085 71 F HN -0.142 nan 8.300 nan 0.000 0.584 72 M N 6.928 125.941 119.600 -0.978 0.000 2.113 72 M HA 0.468 4.949 4.480 0.001 0.000 0.352 72 M C -0.397 175.355 176.300 -0.912 0.000 1.170 72 M CA -0.525 54.354 55.300 -0.701 0.000 1.053 72 M CB 0.486 32.847 32.600 -0.398 0.000 1.601 72 M HN 0.700 nan 8.290 nan 0.000 0.459 73 A N 2.660 125.153 122.820 -0.544 0.000 2.876 73 A HA 0.508 4.829 4.320 0.001 0.000 0.309 73 A C 0.098 177.555 177.584 -0.212 0.000 1.168 73 A CA -0.725 51.026 52.037 -0.477 0.000 0.762 73 A CB 0.346 18.733 19.000 -1.022 0.000 1.262 73 A HN 0.813 nan 8.150 nan 0.000 0.435 74 S N 1.172 116.902 115.700 0.050 0.000 2.525 74 S HA 0.436 4.907 4.470 0.001 0.000 0.285 74 S C 1.275 175.973 174.600 0.163 0.000 1.283 74 S CA 0.620 58.869 58.200 0.081 0.000 1.072 74 S CB 0.663 63.923 63.200 0.099 0.000 0.867 74 S HN 2.443 nan 8.310 nan 0.000 0.492 75 G N 1.583 110.430 108.800 0.079 0.000 2.179 75 G HA2 0.070 4.031 3.960 0.001 0.000 0.260 75 G HA3 0.070 4.031 3.960 0.001 0.000 0.260 75 G C 0.154 175.109 174.900 0.093 0.000 0.977 75 G CA 0.015 45.180 45.100 0.108 0.000 0.641 75 G HN 1.723 nan 8.290 nan 0.000 0.533 76 A N -0.644 122.154 122.820 -0.036 0.000 2.423 76 A HA 0.820 5.141 4.320 0.001 0.000 0.304 76 A C -0.255 177.231 177.584 -0.164 0.000 1.104 76 A CA 0.004 51.953 52.037 -0.146 0.000 0.757 76 A CB 1.416 20.088 19.000 -0.546 0.000 1.313 76 A HN 0.495 nan 8.150 nan 0.000 0.423 77 E N 1.104 121.232 120.200 -0.120 0.000 2.146 77 E HA 0.492 4.843 4.350 0.001 0.000 0.282 77 E C -1.344 175.189 176.600 -0.113 0.000 0.989 77 E CA -0.382 55.964 56.400 -0.092 0.000 0.799 77 E CB 1.045 30.718 29.700 -0.045 0.000 1.088 77 E HN 0.377 nan 8.360 nan 0.000 0.397 78 V N 5.947 125.800 119.914 -0.101 0.000 2.383 78 V HA 0.239 4.360 4.120 0.001 0.000 0.275 78 V C 0.261 176.328 176.094 -0.045 0.000 1.036 78 V CA -0.500 61.759 62.300 -0.068 0.000 0.889 78 V CB 0.844 32.655 31.823 -0.020 0.000 0.985 78 V HN 0.516 nan 8.190 nan 0.000 0.459 79 V N 2.240 122.126 119.914 -0.048 0.000 3.046 79 V HA 0.947 5.068 4.120 0.001 0.000 0.316 79 V C 0.773 176.841 176.094 -0.044 0.000 1.104 79 V CA -0.098 62.177 62.300 -0.043 0.000 1.006 79 V CB 1.850 33.645 31.823 -0.047 0.000 1.058 79 V HN 0.706 nan 8.190 nan 0.000 0.440 80 G N 0.516 109.293 108.800 -0.039 0.000 3.192 80 G HA2 0.472 4.432 3.960 0.001 0.000 0.239 80 G HA3 0.472 4.432 3.960 0.001 0.000 0.239 80 G C 0.340 175.214 174.900 -0.044 0.000 1.084 80 G CA 0.628 45.704 45.100 -0.040 0.000 0.784 80 G HN 1.311 nan 8.290 nan 0.000 0.540 81 S N -0.553 115.118 115.700 -0.049 0.000 2.546 81 S HA 0.474 4.945 4.470 0.001 0.000 0.274 81 S C 0.666 175.219 174.600 -0.078 0.000 1.121 81 S CA -0.715 57.453 58.200 -0.054 0.000 0.887 81 S CB 1.817 64.992 63.200 -0.041 0.000 1.094 81 S HN -0.084 nan 8.310 nan 0.000 0.474 82 L N 1.684 122.846 121.223 -0.100 0.000 2.141 82 L HA -0.058 4.283 4.340 0.001 0.000 0.209 82 L C 2.334 179.080 176.870 -0.207 0.000 1.094 82 L CA 2.837 57.578 54.840 -0.165 0.000 0.763 82 L CB -1.254 40.682 42.059 -0.206 0.000 0.908 82 L HN 1.076 nan 8.230 nan 0.000 0.437 83 E N -0.505 119.600 120.200 -0.158 0.000 2.153 83 E HA -0.246 4.105 4.350 0.001 0.000 0.194 83 E C 1.706 178.252 176.600 -0.090 0.000 0.988 83 E CA 1.441 57.763 56.400 -0.129 0.000 0.811 83 E CB -0.388 29.279 29.700 -0.056 0.000 0.746 83 E HN 0.548 nan 8.360 nan 0.000 0.466 84 E N 0.583 120.739 120.200 -0.072 0.000 2.208 84 E HA -0.076 4.274 4.350 0.001 0.000 0.193 84 E C 2.026 178.592 176.600 -0.057 0.000 0.988 84 E CA 0.810 57.178 56.400 -0.053 0.000 0.828 84 E CB -0.052 29.622 29.700 -0.044 0.000 0.763 84 E HN 0.471 nan 8.360 nan 0.000 0.478 85 A N 0.812 123.586 122.820 -0.077 0.000 2.016 85 A HA -0.000 4.321 4.320 0.001 0.000 0.217 85 A C 1.720 179.263 177.584 -0.069 0.000 1.162 85 A CA 0.512 52.509 52.037 -0.068 0.000 0.662 85 A CB -0.049 18.905 19.000 -0.077 0.000 0.812 85 A HN 0.117 nan 8.150 nan 0.000 0.450 86 L N 0.890 122.053 121.223 -0.100 0.000 2.912 86 L HA 0.092 4.433 4.340 0.001 0.000 0.240 86 L C 1.341 178.178 176.870 -0.055 0.000 1.262 86 L CA 0.350 55.134 54.840 -0.093 0.000 1.058 86 L CB -0.325 41.636 42.059 -0.164 0.000 1.383 86 L HN 0.366 nan 8.230 nan 0.000 0.512 87 T N -3.953 110.579 114.554 -0.037 0.000 3.055 87 T HA 0.015 4.365 4.350 0.001 0.000 0.265 87 T C 1.047 175.741 174.700 -0.011 0.000 1.111 87 T CA 0.095 62.183 62.100 -0.019 0.000 1.118 87 T CB -0.055 68.804 68.868 -0.014 0.000 0.909 87 T HN 0.211 nan 8.240 nan 0.000 0.501 88 S N 2.800 118.495 115.700 -0.010 0.000 2.565 88 S HA 0.267 4.738 4.470 0.001 0.000 0.274 88 S C -1.522 173.066 174.600 -0.019 0.000 1.309 88 S CA -1.162 57.037 58.200 -0.001 0.000 1.043 88 S CB 1.386 64.598 63.200 0.019 0.000 0.939 88 S HN 0.110 nan 8.310 nan 0.000 0.504 89 P HA -0.059 nan 4.420 nan 0.000 0.215 89 P C 0.049 177.303 177.300 -0.077 0.000 1.153 89 P CA 1.039 64.121 63.100 -0.031 0.000 0.853 89 P CB 0.238 31.932 31.700 -0.010 0.000 0.788 90 E N -0.347 119.799 120.200 -0.090 0.000 2.149 90 E HA 0.243 4.594 4.350 0.001 0.000 0.255 90 E C -0.737 175.764 176.600 -0.165 0.000 0.888 90 E CA -0.007 56.267 56.400 -0.210 0.000 0.742 90 E CB 0.957 30.439 29.700 -0.365 0.000 1.164 90 E HN -0.009 nan 8.360 nan 0.000 0.422 91 T N 2.361 116.772 114.554 -0.239 0.000 2.824 91 T HA 0.394 4.744 4.350 0.001 0.000 0.282 91 T C -0.809 173.698 174.700 -0.321 0.000 0.993 91 T CA -0.564 61.453 62.100 -0.138 0.000 0.967 91 T CB 0.809 69.626 68.868 -0.085 0.000 0.960 91 T HN 0.259 nan 8.240 nan 0.000 0.441 92 W N 2.141 123.468 121.300 0.046 0.000 2.471 92 W HA 0.568 5.239 4.660 0.018 0.000 0.318 92 W C -0.657 175.933 176.519 0.118 0.000 1.034 92 W CA -0.819 56.568 57.345 0.070 0.000 1.224 92 W CB 1.205 30.678 29.460 0.022 0.000 1.335 92 W HN 0.327 nan 8.180 nan 0.000 0.452 93 V N 6.292 126.417 119.914 0.351 0.000 2.408 93 V HA 0.069 4.190 4.120 0.001 0.000 0.267 93 V C 0.788 177.180 176.094 0.495 0.000 1.047 93 V CA -0.213 62.282 62.300 0.324 0.000 0.937 93 V CB 0.532 32.529 31.823 0.289 0.000 0.999 93 V HN 0.599 nan 8.190 nan 0.000 0.472 94 I N 2.352 123.144 120.570 0.371 0.000 3.914 94 I HA 0.787 4.958 4.170 0.001 0.000 0.333 94 I C 0.619 176.841 176.117 0.175 0.000 1.449 94 I CA 0.086 61.669 61.300 0.470 0.000 1.135 94 I CB 0.158 38.487 38.000 0.547 0.000 1.073 94 I HN 0.684 nan 8.210 nan 0.000 0.401 95 G N -0.131 108.444 108.800 -0.375 0.000 2.347 95 G HA2 0.317 4.278 3.960 0.001 0.000 0.477 95 G HA3 0.317 4.278 3.960 0.001 0.000 0.477 95 G C -0.469 174.142 174.900 -0.483 0.000 1.349 95 G CA -0.517 44.115 45.100 -0.780 0.000 1.000 95 G HN 0.436 nan 8.290 nan 0.000 0.605 96 G N -0.894 107.664 108.800 -0.404 0.000 2.882 96 G HA2 0.630 4.591 3.960 0.001 0.000 0.164 96 G HA3 0.630 4.591 3.960 0.001 0.000 0.164 96 G C 1.596 176.260 174.900 -0.393 0.000 1.429 96 G CA 0.805 45.664 45.100 -0.401 0.000 1.059 96 G HN 1.841 nan 8.290 nan 0.000 0.581 97 G N -0.449 108.285 108.800 -0.109 0.000 2.476 97 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 97 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 97 G C 1.732 176.609 174.900 -0.039 0.000 1.164 97 G CA 1.472 46.565 45.100 -0.012 0.000 0.768 97 G HN 0.568 nan 8.290 nan 0.000 0.560 98 Q N -0.391 119.365 119.800 -0.073 0.000 2.020 98 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 98 Q C 2.904 178.870 176.000 -0.057 0.000 0.982 98 Q CA 1.570 57.339 55.803 -0.057 0.000 0.838 98 Q CB -0.340 28.360 28.738 -0.063 0.000 0.899 98 Q HN 0.376 nan 8.270 nan 0.000 0.423 99 V N 0.133 119.977 119.914 -0.118 0.000 2.407 99 V HA -0.270 3.851 4.120 0.001 0.000 0.248 99 V C 1.789 177.864 176.094 -0.032 0.000 1.055 99 V CA 1.725 63.962 62.300 -0.106 0.000 1.049 99 V CB -0.744 30.984 31.823 -0.158 0.000 0.662 99 V HN 0.397 nan 8.190 nan 0.000 0.455 100 Y N 0.345 120.628 120.300 -0.029 0.000 2.181 100 Y HA -0.240 4.309 4.550 -0.001 0.000 0.288 100 Y C 2.597 178.468 175.900 -0.048 0.000 1.146 100 Y CA 1.014 59.083 58.100 -0.052 0.000 1.164 100 Y CB -0.404 37.935 38.460 -0.201 0.000 0.982 100 Y HN 0.246 nan 8.280 nan 0.000 0.515 101 A N -0.105 122.776 122.820 0.102 0.000 1.877 101 A HA -0.208 4.113 4.320 0.001 0.000 0.216 101 A C 2.104 179.738 177.584 0.083 0.000 1.186 101 A CA 1.580 53.649 52.037 0.054 0.000 0.620 101 A CB -1.007 18.004 19.000 0.018 0.000 0.822 101 A HN 0.428 nan 8.150 nan 0.000 0.443 102 L N -0.573 120.694 121.223 0.073 0.000 2.046 102 L HA -0.076 4.265 4.340 0.001 0.000 0.208 102 L C 2.639 179.611 176.870 0.171 0.000 1.077 102 L CA 2.099 56.993 54.840 0.091 0.000 0.747 102 L CB -0.417 41.661 42.059 0.032 0.000 0.896 102 L HN 0.351 nan 8.230 nan 0.000 0.432 103 A N -1.632 121.285 122.820 0.162 0.000 2.132 103 A HA 0.015 4.336 4.320 0.001 0.000 0.213 103 A C 2.203 179.982 177.584 0.325 0.000 1.154 103 A CA 0.517 52.693 52.037 0.231 0.000 0.753 103 A CB -0.578 18.504 19.000 0.136 0.000 0.826 103 A HN 0.414 nan 8.150 nan 0.000 0.469 104 L N 0.136 121.510 121.223 0.252 0.000 2.034 104 L HA -0.183 4.158 4.340 0.001 0.000 0.217 104 L C -0.600 176.418 176.870 0.247 0.000 1.077 104 L CA 2.284 57.276 54.840 0.253 0.000 0.769 104 L CB -1.136 41.030 42.059 0.179 0.000 0.890 104 L HN 0.238 nan 8.230 nan 0.000 0.435 105 P HA -0.189 nan 4.420 nan 0.000 0.218 105 P C 0.712 177.912 177.300 -0.168 0.000 1.146 105 P CA 1.542 64.614 63.100 -0.047 0.000 0.813 105 P CB -0.074 31.523 31.700 -0.171 0.000 0.778 106 Y N -1.265 119.064 120.300 0.048 0.000 2.523 106 Y HA 0.289 4.830 4.550 -0.016 0.000 0.279 106 Y C 1.425 177.341 175.900 0.027 0.000 1.139 106 Y CA -0.343 57.770 58.100 0.022 0.000 1.296 106 Y CB -0.774 37.694 38.460 0.014 0.000 1.045 106 Y HN -0.172 nan 8.280 nan 0.000 0.538 107 A N 0.335 123.288 122.820 0.221 0.000 2.354 107 A HA 0.423 4.744 4.320 0.001 0.000 0.269 107 A C 1.020 178.723 177.584 0.199 0.000 1.109 107 A CA 0.309 52.483 52.037 0.229 0.000 0.800 107 A CB 0.085 19.295 19.000 0.350 0.000 1.045 107 A HN 0.359 nan 8.150 nan 0.000 0.489 108 T N -0.762 113.882 114.554 0.151 0.000 3.040 108 T HA 0.371 4.721 4.350 0.001 0.000 0.266 108 T C 0.489 175.379 174.700 0.317 0.000 1.005 108 T CA -0.097 62.050 62.100 0.079 0.000 0.906 108 T CB 0.010 68.882 68.868 0.006 0.000 1.082 108 T HN 0.646 nan 8.240 nan 0.000 0.531 109 R N -0.481 120.246 120.500 0.378 0.000 2.698 109 R HA 0.715 5.055 4.340 0.001 0.000 0.275 109 R C -1.789 174.631 176.300 0.200 0.000 1.001 109 R CA -0.688 55.598 56.100 0.309 0.000 0.896 109 R CB 2.216 32.606 30.300 0.150 0.000 1.218 109 R HN 0.183 nan 8.270 nan 0.000 0.462 110 C N 1.384 120.735 119.300 0.084 0.000 2.551 110 C HA 0.357 4.818 4.460 0.001 0.000 0.332 110 C C -0.888 174.079 174.990 -0.038 0.000 1.139 110 C CA -0.853 58.131 59.018 -0.057 0.000 1.328 110 C CB 1.840 29.305 27.740 -0.459 0.000 1.903 110 C HN 0.642 nan 8.230 nan 0.000 0.459 111 E N 2.477 122.664 120.200 -0.022 0.000 2.101 111 E HA 0.450 4.801 4.350 0.001 0.000 0.260 111 E C -0.908 175.513 176.600 -0.299 0.000 0.897 111 E CA -0.122 56.243 56.400 -0.059 0.000 0.744 111 E CB 1.757 31.461 29.700 0.006 0.000 1.140 111 E HN 0.477 nan 8.360 nan 0.000 0.419 112 V N 2.619 122.299 119.914 -0.389 0.000 2.459 112 V HA 0.392 4.513 4.120 0.001 0.000 0.295 112 V C 0.273 176.229 176.094 -0.231 0.000 1.029 112 V CA -0.631 61.288 62.300 -0.635 0.000 0.874 112 V CB 2.007 33.345 31.823 -0.808 0.000 0.985 112 V HN 0.482 nan 8.190 nan 0.000 0.438 113 T N 4.222 118.678 114.554 -0.163 0.000 2.758 113 T HA 0.323 4.674 4.350 0.001 0.000 0.285 113 T C -0.273 174.439 174.700 0.022 0.000 0.981 113 T CA -0.285 61.815 62.100 0.001 0.000 0.965 113 T CB 0.991 69.907 68.868 0.079 0.000 0.927 113 T HN 0.809 nan 8.240 nan 0.000 0.448 114 E N 3.219 123.450 120.200 0.051 0.000 2.174 114 E HA 0.418 4.769 4.350 0.001 0.000 0.282 114 E C -1.027 175.622 176.600 0.081 0.000 0.992 114 E CA -0.631 55.801 56.400 0.053 0.000 0.803 114 E CB 0.792 30.557 29.700 0.108 0.000 1.090 114 E HN 0.296 nan 8.360 nan 0.000 0.396 115 V N 4.634 124.509 119.914 -0.065 0.000 2.347 115 V HA 0.050 4.171 4.120 0.001 0.000 0.280 115 V C -0.017 176.032 176.094 -0.074 0.000 1.021 115 V CA -0.719 61.480 62.300 -0.167 0.000 0.847 115 V CB 1.319 32.673 31.823 -0.782 0.000 0.990 115 V HN 0.700 nan 8.190 nan 0.000 0.444 116 D N 5.217 125.650 120.400 0.056 0.000 2.600 116 D HA 0.201 4.842 4.640 0.001 0.000 0.226 116 D C -0.401 175.838 176.300 -0.102 0.000 1.119 116 D CA 0.323 54.288 54.000 -0.058 0.000 1.051 116 D CB -0.038 40.546 40.800 -0.360 0.000 1.106 116 D HN 0.536 nan 8.370 nan 0.000 0.491 117 I N 0.522 121.035 120.570 -0.094 0.000 2.545 117 I HA 0.511 4.682 4.170 0.001 0.000 0.292 117 I C 0.192 176.296 176.117 -0.021 0.000 1.040 117 I CA -1.058 60.208 61.300 -0.058 0.000 1.068 117 I CB 1.896 39.853 38.000 -0.072 0.000 1.251 117 I HN 0.220 nan 8.210 nan 0.000 0.424 118 G N 7.342 116.144 108.800 0.003 0.000 2.439 118 G HA2 0.437 4.398 3.960 0.001 0.000 0.298 118 G HA3 0.437 4.398 3.960 0.001 0.000 0.298 118 G C -0.957 173.968 174.900 0.041 0.000 1.044 118 G CA -0.081 45.028 45.100 0.016 0.000 1.168 118 G HN 0.433 nan 8.290 nan 0.000 0.433 119 L N 4.941 126.194 121.223 0.050 0.000 2.492 119 L HA 0.387 4.728 4.340 0.001 0.000 0.259 119 L C -2.383 174.528 176.870 0.070 0.000 1.229 119 L CA -1.507 53.380 54.840 0.077 0.000 0.903 119 L CB 2.006 44.142 42.059 0.127 0.000 1.114 119 L HN 0.226 nan 8.230 nan 0.000 0.494 120 P HA 0.091 nan 4.420 nan 0.000 0.266 120 P C -0.416 176.913 177.300 0.049 0.000 1.195 120 P CA -0.095 63.032 63.100 0.044 0.000 0.768 120 P CB 0.427 32.147 31.700 0.034 0.000 0.838 121 R N 2.858 123.385 120.500 0.044 0.000 2.502 121 R HA 0.010 4.351 4.340 0.001 0.000 0.292 121 R C 0.038 176.357 176.300 0.033 0.000 0.998 121 R CA 0.794 56.919 56.100 0.041 0.000 1.056 121 R CB 0.096 30.415 30.300 0.031 0.000 0.939 121 R HN 0.538 nan 8.270 nan 0.000 0.411 122 E N 1.370 121.590 120.200 0.032 0.000 2.263 122 E HA 0.365 4.716 4.350 0.001 0.000 0.264 122 E C -0.893 175.717 176.600 0.017 0.000 0.923 122 E CA -0.982 55.432 56.400 0.024 0.000 0.802 122 E CB 1.796 31.511 29.700 0.025 0.000 1.228 122 E HN 0.680 nan 8.360 nan 0.000 0.417 123 A N 0.873 123.701 122.820 0.012 0.000 2.520 123 A HA 0.419 4.740 4.320 0.001 0.000 0.245 123 A C 1.130 178.717 177.584 0.005 0.000 1.072 123 A CA 0.958 52.999 52.037 0.008 0.000 0.761 123 A CB -0.630 18.373 19.000 0.006 0.000 1.004 123 A HN 0.856 nan 8.150 nan 0.000 0.499 124 G N 2.146 110.947 108.800 0.002 0.000 2.175 124 G HA2 -0.186 3.775 3.960 0.001 0.000 0.244 124 G HA3 -0.186 3.775 3.960 0.001 0.000 0.244 124 G C -0.023 174.877 174.900 -0.001 0.000 0.982 124 G CA 0.262 45.361 45.100 -0.002 0.000 0.641 124 G HN 0.816 nan 8.290 nan 0.000 0.527 125 D N 0.979 121.382 120.400 0.006 0.000 2.382 125 D HA 0.558 5.199 4.640 0.001 0.000 0.240 125 D C 0.825 177.128 176.300 0.005 0.000 1.146 125 D CA 0.912 54.919 54.000 0.011 0.000 0.897 125 D CB 1.087 41.904 40.800 0.027 0.000 1.197 125 D HN 0.729 nan 8.370 nan 0.000 0.432 126 A N 1.989 124.812 122.820 0.006 0.000 2.328 126 A HA 0.558 4.879 4.320 0.001 0.000 0.284 126 A C -0.327 177.267 177.584 0.016 0.000 1.160 126 A CA -0.423 51.615 52.037 0.002 0.000 0.818 126 A CB 0.202 19.199 19.000 -0.004 0.000 1.087 126 A HN 0.504 nan 8.150 nan 0.000 0.504 127 L N 1.555 122.775 121.223 -0.006 0.000 2.341 127 L HA 0.698 5.039 4.340 0.001 0.000 0.267 127 L C 0.655 177.453 176.870 -0.119 0.000 1.009 127 L CA -0.879 53.942 54.840 -0.031 0.000 0.819 127 L CB 1.989 44.029 42.059 -0.032 0.000 1.323 127 L HN 0.790 nan 8.230 nan 0.000 0.425 128 A N 2.509 125.197 122.820 -0.221 0.000 2.351 128 A HA 0.618 4.939 4.320 0.001 0.000 0.257 128 A C -2.304 174.974 177.584 -0.510 0.000 1.087 128 A CA -1.079 50.596 52.037 -0.604 0.000 0.798 128 A CB -0.330 18.303 19.000 -0.612 0.000 1.033 128 A HN 0.455 nan 8.150 nan 0.000 0.488 129 P HA 0.259 nan 4.420 nan 0.000 0.275 129 P C -0.740 176.386 177.300 -0.290 0.000 1.228 129 P CA -0.158 62.696 63.100 -0.410 0.000 0.786 129 P CB 0.881 32.336 31.700 -0.409 0.000 0.927 130 V N 4.090 123.910 119.914 -0.156 0.000 2.406 130 V HA 0.147 4.268 4.120 0.001 0.000 0.272 130 V C 0.684 176.713 176.094 -0.109 0.000 1.043 130 V CA -0.468 61.767 62.300 -0.108 0.000 0.915 130 V CB 0.588 32.377 31.823 -0.057 0.000 0.988 130 V HN 0.345 nan 8.190 nan 0.000 0.466 131 L N 5.730 126.834 121.223 -0.198 0.000 2.281 131 L HA 0.383 4.724 4.340 0.001 0.000 0.285 131 L C 0.476 177.344 176.870 -0.003 0.000 1.074 131 L CA -0.658 54.025 54.840 -0.262 0.000 0.817 131 L CB 0.911 42.449 42.059 -0.869 0.000 1.168 131 L HN 0.750 nan 8.230 nan 0.000 0.434 132 D N 1.965 122.487 120.400 0.203 0.000 2.376 132 D HA 0.010 4.651 4.640 0.001 0.000 0.281 132 D C 0.564 176.996 176.300 0.219 0.000 1.215 132 D CA -0.347 53.752 54.000 0.165 0.000 1.062 132 D CB 0.545 41.418 40.800 0.122 0.000 1.124 132 D HN 0.254 nan 8.370 nan 0.000 0.550 133 E N -1.268 119.013 120.200 0.136 0.000 2.494 133 E HA 0.004 4.355 4.350 0.001 0.000 0.193 133 E C 1.418 178.065 176.600 0.078 0.000 1.074 133 E CA 0.338 56.810 56.400 0.120 0.000 0.867 133 E CB -0.542 29.205 29.700 0.079 0.000 0.924 133 E HN 0.655 nan 8.360 nan 0.000 0.502 134 T N -3.275 111.288 114.554 0.016 0.000 3.088 134 T HA -0.052 4.299 4.350 0.001 0.000 0.259 134 T C 0.563 175.129 174.700 -0.223 0.000 1.122 134 T CA -0.094 61.908 62.100 -0.163 0.000 1.095 134 T CB -0.232 68.443 68.868 -0.321 0.000 0.930 134 T HN 0.023 nan 8.240 nan 0.000 0.508 135 W N 2.237 123.563 121.300 0.043 0.000 2.351 135 W HA 0.571 5.234 4.660 0.005 0.000 0.311 135 W C 0.240 176.866 176.519 0.178 0.000 1.168 135 W CA -1.300 56.104 57.345 0.098 0.000 1.200 135 W CB 0.802 30.268 29.460 0.011 0.000 1.221 135 W HN -0.179 nan 8.180 nan 0.000 0.519 136 R N 2.438 123.211 120.500 0.454 0.000 2.295 136 R HA 0.618 4.959 4.340 0.001 0.000 0.324 136 R C 0.352 176.887 176.300 0.392 0.000 0.968 136 R CA -0.597 55.705 56.100 0.337 0.000 0.837 136 R CB 1.276 31.711 30.300 0.225 0.000 1.133 136 R HN 0.664 nan 8.270 nan 0.000 0.450 137 G N 1.547 110.509 108.800 0.270 0.000 2.537 137 G HA2 0.485 4.445 3.960 0.001 0.000 0.323 137 G HA3 0.485 4.445 3.960 0.001 0.000 0.323 137 G C -1.002 173.856 174.900 -0.070 0.000 1.207 137 G CA -0.620 44.458 45.100 -0.037 0.000 0.976 137 G HN 0.536 nan 8.290 nan 0.000 0.487 138 E N 0.264 120.349 120.200 -0.191 0.000 2.283 138 E HA 0.349 4.700 4.350 0.001 0.000 0.258 138 E C -1.107 175.314 176.600 -0.298 0.000 0.893 138 E CA -0.626 55.682 56.400 -0.154 0.000 0.798 138 E CB 1.926 31.588 29.700 -0.063 0.000 1.242 138 E HN 0.272 nan 8.360 nan 0.000 0.414 139 T N 1.941 116.278 114.554 -0.360 0.000 2.806 139 T HA 0.441 4.791 4.350 0.001 0.000 0.290 139 T C 0.508 174.885 174.700 -0.538 0.000 0.966 139 T CA -0.597 61.108 62.100 -0.660 0.000 1.060 139 T CB 1.378 69.823 68.868 -0.705 0.000 0.927 139 T HN 0.542 nan 8.240 nan 0.000 0.485 140 G N 1.670 110.097 108.800 -0.622 0.000 2.557 140 G HA2 0.473 4.434 3.960 0.001 0.000 0.292 140 G HA3 0.473 4.434 3.960 0.001 0.000 0.292 140 G C -0.371 174.233 174.900 -0.494 0.000 1.237 140 G CA -0.641 44.184 45.100 -0.458 0.000 0.978 140 G HN 0.529 nan 8.290 nan 0.000 0.498 141 E N -0.723 119.264 120.200 -0.356 0.000 2.343 141 E HA 0.115 4.466 4.350 0.001 0.000 0.269 141 E C -0.588 175.816 176.600 -0.327 0.000 1.047 141 E CA -0.235 55.993 56.400 -0.287 0.000 0.874 141 E CB 1.167 30.771 29.700 -0.160 0.000 1.033 141 E HN 0.429 nan 8.360 nan 0.000 0.409 142 W N 1.773 122.902 121.300 -0.285 0.000 2.158 142 W HA 0.104 4.766 4.660 0.003 0.000 0.339 142 W C 0.916 177.180 176.519 -0.425 0.000 1.294 142 W CA 0.122 57.248 57.345 -0.366 0.000 1.231 142 W CB 0.582 29.850 29.460 -0.321 0.000 1.143 142 W HN 0.174 nan 8.180 nan 0.000 0.571 143 R N 1.732 122.037 120.500 -0.325 0.000 2.837 143 R HA 0.557 4.898 4.340 0.001 0.000 0.271 143 R C -1.566 174.488 176.300 -0.410 0.000 0.993 143 R CA -1.234 54.624 56.100 -0.403 0.000 0.931 143 R CB 1.751 31.677 30.300 -0.623 0.000 1.206 143 R HN 0.283 nan 8.270 nan 0.000 0.474 144 F N 0.334 120.259 119.950 -0.043 0.000 2.421 144 F HA 0.334 4.862 4.527 0.002 0.000 0.337 144 F C 0.784 176.706 175.800 0.204 0.000 1.105 144 F CA -0.106 57.938 58.000 0.072 0.000 1.049 144 F CB 2.117 41.138 39.000 0.034 0.000 1.139 144 F HN 0.355 nan 8.300 nan 0.000 0.479 145 S N 3.322 119.316 115.700 0.489 0.000 2.646 145 S HA 0.264 4.735 4.470 0.001 0.000 0.276 145 S C 1.352 176.107 174.600 0.258 0.000 1.222 145 S CA -0.939 57.488 58.200 0.379 0.000 1.014 145 S CB 0.928 64.290 63.200 0.270 0.000 0.991 145 S HN 0.771 nan 8.310 nan 0.000 0.533 146 R N 1.737 122.339 120.500 0.170 0.000 2.285 146 R HA -0.002 4.339 4.340 0.001 0.000 0.213 146 R C 1.743 178.106 176.300 0.105 0.000 1.068 146 R CA 1.355 57.525 56.100 0.117 0.000 1.004 146 R CB -1.001 29.347 30.300 0.080 0.000 0.873 146 R HN 0.515 nan 8.270 nan 0.000 0.467 147 S N -0.043 115.730 115.700 0.123 0.000 2.481 147 S HA 0.071 4.542 4.470 0.001 0.000 0.231 147 S C 1.402 176.079 174.600 0.129 0.000 0.996 147 S CA 1.074 59.341 58.200 0.112 0.000 0.942 147 S CB -0.210 63.061 63.200 0.118 0.000 0.768 147 S HN 0.757 nan 8.310 nan 0.000 0.520 148 G N -0.003 108.905 108.800 0.180 0.000 2.213 148 G HA2 -0.184 3.777 3.960 0.001 0.000 0.226 148 G HA3 -0.184 3.777 3.960 0.001 0.000 0.226 148 G C -0.031 175.059 174.900 0.316 0.000 0.992 148 G CA 0.128 45.354 45.100 0.209 0.000 0.632 148 G HN 0.480 nan 8.290 nan 0.000 0.511 149 L N 0.983 122.351 121.223 0.241 0.000 2.326 149 L HA 0.558 4.899 4.340 0.001 0.000 0.278 149 L C 1.132 178.074 176.870 0.121 0.000 1.092 149 L CA -0.807 54.126 54.840 0.156 0.000 0.810 149 L CB 1.081 43.189 42.059 0.083 0.000 1.153 149 L HN 0.175 nan 8.230 nan 0.000 0.439 150 R N 2.250 122.664 120.500 -0.142 0.000 2.441 150 R HA 0.424 4.765 4.340 0.001 0.000 0.284 150 R C -1.372 175.007 176.300 0.132 0.000 1.070 150 R CA -0.233 55.628 56.100 -0.397 0.000 1.047 150 R CB 0.818 30.622 30.300 -0.826 0.000 1.016 150 R HN 0.564 nan 8.270 nan 0.000 0.477 151 Y N 0.340 120.754 120.300 0.190 0.000 2.581 151 Y HA 0.541 5.091 4.550 0.001 0.000 0.337 151 Y C -1.484 174.442 175.900 0.044 0.000 1.108 151 Y CA -1.412 56.819 58.100 0.218 0.000 1.033 151 Y CB 1.082 39.557 38.460 0.025 0.000 1.318 151 Y HN 0.664 nan 8.280 nan 0.000 0.459 152 R N 2.283 122.619 120.500 -0.273 0.000 2.799 152 R HA 0.841 5.182 4.340 0.001 0.000 0.270 152 R C -2.394 173.715 176.300 -0.318 0.000 1.010 152 R CA -1.115 54.651 56.100 -0.556 0.000 0.916 152 R CB 2.155 31.769 30.300 -1.144 0.000 1.228 152 R HN 0.813 nan 8.270 nan 0.000 0.469 153 L N 1.587 122.581 121.223 -0.382 0.000 2.334 153 L HA 0.544 4.885 4.340 0.001 0.000 0.276 153 L C -1.365 175.298 176.870 -0.346 0.000 1.014 153 L CA -0.815 53.861 54.840 -0.274 0.000 0.815 153 L CB 1.635 43.497 42.059 -0.328 0.000 1.268 153 L HN 0.571 nan 8.230 nan 0.000 0.428 154 Y N 0.943 121.034 120.300 -0.348 0.000 2.409 154 Y HA 0.476 5.026 4.550 0.001 0.000 0.343 154 Y C -0.065 175.585 175.900 -0.416 0.000 0.973 154 Y CA -0.687 57.146 58.100 -0.445 0.000 1.064 154 Y CB 2.356 40.502 38.460 -0.523 0.000 1.207 154 Y HN 0.335 nan 8.280 nan 0.000 0.452 155 S N 2.970 118.501 115.700 -0.283 0.000 2.640 155 S HA 0.492 4.962 4.470 0.001 0.000 0.320 155 S C -1.429 172.940 174.600 -0.384 0.000 1.097 155 S CA -0.707 57.356 58.200 -0.229 0.000 1.092 155 S CB -0.004 63.164 63.200 -0.054 0.000 0.988 155 S HN 0.451 nan 8.310 nan 0.000 0.470 156 Y N 2.646 122.768 120.300 -0.296 0.000 2.420 156 Y HA 0.538 5.088 4.550 -0.000 0.000 0.334 156 Y C 0.955 176.698 175.900 -0.262 0.000 1.094 156 Y CA -0.696 57.302 58.100 -0.169 0.000 1.126 156 Y CB 1.158 39.511 38.460 -0.179 0.000 1.217 156 Y HN 0.583 nan 8.280 nan 0.000 0.462 157 H N 1.783 121.214 119.070 0.601 0.000 2.980 157 H HA 0.664 5.219 4.556 -0.002 0.000 0.367 157 H C -1.081 174.413 175.328 0.277 0.000 1.206 157 H CA -1.244 55.057 56.048 0.423 0.000 1.126 157 H CB 2.858 32.750 29.762 0.218 0.000 1.838 157 H HN 0.734 nan 8.280 nan 0.000 0.552 158 R N 0.382 120.951 120.500 0.115 0.000 2.563 158 R HA 0.480 4.821 4.340 0.001 0.000 0.262 158 R C -1.520 174.704 176.300 -0.128 0.000 1.128 158 R CA -0.573 55.417 56.100 -0.183 0.000 0.969 158 R CB 1.232 31.096 30.300 -0.726 0.000 1.251 158 R HN 0.453 nan 8.270 nan 0.000 0.442 159 S N 0.000 115.642 115.700 -0.096 0.000 2.498 159 S HA 0.000 4.471 4.470 0.001 0.000 0.327 159 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 159 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517