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 3bze_1_G DATA FIRST_RESID 2 DATA SEQUENCE SHSLKYFHTS VSRPGRGEPR FISVGYVDDT QFVRFDNDAA SPRMVPRAPW DATA SEQUENCE MEQEGSEYWD RETRSARDTA QIFRVNLRTL RGYYNQSEAG SHTLQWMHGc DATA SEQUENCE ELGPDRRFLR GYEQFAYDGK DYLTLNEDLR SWTAVDTAAQ ISEQKSNDAS DATA SEQUENCE EAEHQRAYLE DTcVEWLHKY LEKGKETLLH LEPPKTHVTH HPISDHEATL DATA SEQUENCE RcWALGFYPA EITLTWQQDG EGHTQDTELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPVT LRW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.484 174.600 -0.193 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 3 H N 0.943 119.998 119.070 -0.025 0.000 2.990 3 H HA 0.769 5.326 4.556 0.001 0.000 0.343 3 H C -0.833 174.489 175.328 -0.009 0.000 1.270 3 H CA -0.619 55.423 56.048 -0.010 0.000 1.118 3 H CB 1.992 31.741 29.762 -0.022 0.000 1.861 3 H HN 0.804 nan 8.280 nan 0.000 0.544 4 S N 0.865 116.656 115.700 0.152 0.000 2.570 4 S HA 0.503 4.973 4.470 0.001 0.000 0.270 4 S C -1.802 172.895 174.600 0.162 0.000 1.149 4 S CA -0.910 57.360 58.200 0.116 0.000 0.837 4 S CB 2.376 65.642 63.200 0.110 0.000 1.124 4 S HN 0.409 nan 8.310 nan 0.000 0.465 5 L N 1.505 122.824 121.223 0.160 0.000 2.406 5 L HA 0.802 5.143 4.340 0.001 0.000 0.272 5 L C -1.288 175.724 176.870 0.236 0.000 0.980 5 L CA -0.262 54.721 54.840 0.238 0.000 0.831 5 L CB 1.266 43.515 42.059 0.316 0.000 1.253 5 L HN 0.959 nan 8.230 nan 0.000 0.406 6 K N 3.546 124.050 120.400 0.173 0.000 2.527 6 K HA 0.550 4.870 4.320 0.001 0.000 0.260 6 K C -1.716 174.693 176.600 -0.319 0.000 0.937 6 K CA -0.838 55.449 56.287 -0.001 0.000 0.826 6 K CB 1.823 34.236 32.500 -0.145 0.000 1.359 6 K HN 0.317 nan 8.250 nan 0.000 0.434 7 Y N 0.601 120.525 120.300 -0.627 0.000 2.457 7 Y HA 0.521 5.072 4.550 0.001 0.000 0.333 7 Y C -0.653 174.487 175.900 -1.267 0.000 1.119 7 Y CA -0.937 56.700 58.100 -0.772 0.000 1.143 7 Y CB 1.483 39.502 38.460 -0.734 0.000 1.230 7 Y HN 0.452 nan 8.280 nan 0.000 0.469 8 F N 2.207 121.830 119.950 -0.546 0.000 2.577 8 F HA 0.354 4.882 4.527 0.001 0.000 0.344 8 F C -0.554 174.960 175.800 -0.476 0.000 1.145 8 F CA -0.881 56.855 58.000 -0.439 0.000 0.996 8 F CB 0.895 39.781 39.000 -0.191 0.000 1.248 8 F HN 0.413 nan 8.300 nan 0.000 0.447 9 H N 2.020 121.136 119.070 0.076 0.000 2.476 9 H HA 0.501 5.057 4.556 0.001 0.000 0.328 9 H C -0.580 174.765 175.328 0.028 0.000 1.073 9 H CA -0.629 55.405 56.048 -0.023 0.000 1.229 9 H CB 1.744 31.576 29.762 0.115 0.000 1.432 9 H HN 0.405 nan 8.280 nan 0.000 0.477 10 T N 1.982 116.481 114.554 -0.092 0.000 2.848 10 T HA 0.284 4.635 4.350 0.001 0.000 0.285 10 T C -0.034 174.616 174.700 -0.085 0.000 0.995 10 T CA -0.684 61.420 62.100 0.006 0.000 0.970 10 T CB 1.780 70.656 68.868 0.013 0.000 0.976 10 T HN 0.480 nan 8.240 nan 0.000 0.441 11 S N 2.425 118.222 115.700 0.162 0.000 2.605 11 S HA 0.656 5.127 4.470 0.001 0.000 0.308 11 S C -0.945 173.780 174.600 0.209 0.000 1.113 11 S CA -0.546 57.813 58.200 0.265 0.000 1.049 11 S CB 0.561 64.106 63.200 0.575 0.000 1.001 11 S HN 0.488 nan 8.310 nan 0.000 0.480 12 V N 5.143 125.155 119.914 0.162 0.000 2.376 12 V HA 0.458 4.578 4.120 0.001 0.000 0.287 12 V C 0.306 176.468 176.094 0.112 0.000 1.015 12 V CA -0.877 61.492 62.300 0.115 0.000 0.834 12 V CB 1.373 33.235 31.823 0.065 0.000 1.001 12 V HN 0.977 nan 8.190 nan 0.000 0.428 13 S N 5.397 121.167 115.700 0.117 0.000 2.549 13 S HA 0.505 4.976 4.470 0.001 0.000 0.283 13 S C -0.098 174.536 174.600 0.057 0.000 1.320 13 S CA -0.506 57.756 58.200 0.103 0.000 1.058 13 S CB 0.477 63.755 63.200 0.131 0.000 0.882 13 S HN 0.699 nan 8.310 nan 0.000 0.498 14 R N 3.630 124.161 120.500 0.051 0.000 2.352 14 R HA 0.372 4.713 4.340 0.001 0.000 0.304 14 R C -2.267 174.049 176.300 0.026 0.000 1.104 14 R CA -1.799 54.318 56.100 0.028 0.000 0.991 14 R CB 1.050 31.368 30.300 0.029 0.000 1.140 14 R HN 0.418 nan 8.270 nan 0.000 0.540 15 P HA -0.177 nan 4.420 nan 0.000 0.215 15 P C 1.144 178.453 177.300 0.016 0.000 1.157 15 P CA 1.317 64.430 63.100 0.020 0.000 0.874 15 P CB 0.336 32.044 31.700 0.013 0.000 0.790 16 G N -1.225 107.581 108.800 0.009 0.000 2.712 16 G HA2 -0.146 3.815 3.960 0.001 0.000 0.212 16 G HA3 -0.146 3.815 3.960 0.001 0.000 0.212 16 G C 1.671 176.577 174.900 0.010 0.000 1.142 16 G CA 0.067 45.172 45.100 0.008 0.000 0.789 16 G HN 0.116 nan 8.290 nan 0.000 0.535 17 R N 0.103 120.612 120.500 0.014 0.000 2.334 17 R HA 0.245 4.585 4.340 0.001 0.000 0.216 17 R C 1.979 178.292 176.300 0.021 0.000 0.905 17 R CA 0.623 56.733 56.100 0.017 0.000 1.064 17 R CB -0.480 29.832 30.300 0.020 0.000 1.046 17 R HN 0.289 nan 8.270 nan 0.000 0.508 18 G N -0.009 108.804 108.800 0.022 0.000 2.562 18 G HA2 -0.406 3.554 3.960 0.001 0.000 0.241 18 G HA3 -0.406 3.554 3.960 0.001 0.000 0.241 18 G C 0.090 175.009 174.900 0.032 0.000 1.120 18 G CA 0.767 45.881 45.100 0.024 0.000 0.673 18 G HN 0.491 nan 8.290 nan 0.000 0.519 19 E N 1.705 121.928 120.200 0.039 0.000 2.234 19 E HA 0.590 4.941 4.350 0.001 0.000 0.266 19 E C -2.507 174.136 176.600 0.072 0.000 0.877 19 E CA -2.370 54.061 56.400 0.053 0.000 0.758 19 E CB 2.484 32.213 29.700 0.047 0.000 1.170 19 E HN 0.200 nan 8.360 nan 0.000 0.415 20 P HA 0.092 nan 4.420 nan 0.000 0.272 20 P C -0.647 176.749 177.300 0.159 0.000 1.223 20 P CA -0.489 62.687 63.100 0.126 0.000 0.784 20 P CB 0.689 32.482 31.700 0.155 0.000 0.923 21 R N 1.560 122.153 120.500 0.156 0.000 2.582 21 R HA 0.451 4.791 4.340 0.001 0.000 0.271 21 R C -0.923 175.546 176.300 0.281 0.000 1.078 21 R CA -0.430 55.773 56.100 0.173 0.000 1.127 21 R CB -0.289 30.077 30.300 0.109 0.000 1.038 21 R HN 0.555 nan 8.270 nan 0.000 0.500 22 F N 3.469 123.514 119.950 0.158 0.000 2.607 22 F HA 0.485 5.013 4.527 0.001 0.000 0.322 22 F C -1.200 174.758 175.800 0.264 0.000 1.176 22 F CA -0.657 57.471 58.000 0.214 0.000 0.977 22 F CB 1.041 40.167 39.000 0.211 0.000 1.242 22 F HN 0.322 nan 8.300 nan 0.000 0.465 23 I N 4.037 124.461 120.570 -0.242 0.000 2.689 23 I HA 0.603 4.774 4.170 0.001 0.000 0.299 23 I C -0.791 175.273 176.117 -0.089 0.000 1.059 23 I CA -0.720 60.581 61.300 0.002 0.000 1.055 23 I CB 2.483 40.487 38.000 0.007 0.000 1.243 23 I HN 0.484 nan 8.210 nan 0.000 0.425 24 S N 3.577 119.405 115.700 0.214 0.000 2.548 24 S HA 0.737 5.207 4.470 0.001 0.000 0.276 24 S C -0.867 173.845 174.600 0.187 0.000 1.129 24 S CA -0.712 57.652 58.200 0.273 0.000 0.931 24 S CB 2.439 65.982 63.200 0.572 0.000 1.068 24 S HN 0.485 nan 8.310 nan 0.000 0.480 25 V N -0.346 119.635 119.914 0.110 0.000 2.841 25 V HA 1.050 5.171 4.120 0.001 0.000 0.310 25 V C -0.014 176.054 176.094 -0.044 0.000 1.090 25 V CA -0.748 61.580 62.300 0.047 0.000 0.930 25 V CB 1.495 33.398 31.823 0.133 0.000 1.014 25 V HN 0.965 nan 8.190 nan 0.000 0.425 26 G N 1.811 110.381 108.800 -0.383 0.000 2.452 26 G HA2 0.730 4.690 3.960 0.001 0.000 0.324 26 G HA3 0.730 4.690 3.960 0.001 0.000 0.324 26 G C -2.012 172.756 174.900 -0.220 0.000 1.214 26 G CA -0.685 43.980 45.100 -0.726 0.000 0.947 26 G HN 0.672 nan 8.290 nan 0.000 0.478 27 Y N 0.077 120.446 120.300 0.114 0.000 2.477 27 Y HA 0.498 5.048 4.550 0.001 0.000 0.347 27 Y C -0.264 175.865 175.900 0.381 0.000 0.981 27 Y CA -0.797 57.522 58.100 0.365 0.000 1.033 27 Y CB 2.955 41.598 38.460 0.306 0.000 1.245 27 Y HN 0.364 nan 8.280 nan 0.000 0.455 28 V N 4.478 124.688 119.914 0.495 0.000 2.326 28 V HA 0.305 4.426 4.120 0.001 0.000 0.281 28 V C -0.287 176.024 176.094 0.361 0.000 1.015 28 V CA -0.581 61.888 62.300 0.280 0.000 0.823 28 V CB 0.504 32.392 31.823 0.108 0.000 1.009 28 V HN 0.990 nan 8.190 nan 0.000 0.436 29 D N 3.306 123.887 120.400 0.302 0.000 4.100 29 D HA -0.209 4.432 4.640 0.001 0.000 0.138 29 D C 0.470 176.949 176.300 0.299 0.000 0.819 29 D CA 1.719 55.862 54.000 0.239 0.000 1.117 29 D CB -0.361 40.580 40.800 0.235 0.000 0.537 29 D HN 0.654 nan 8.370 nan 0.000 0.539 30 D N 0.758 121.356 120.400 0.331 0.000 2.525 30 D HA 0.203 4.844 4.640 0.001 0.000 0.229 30 D C -0.426 176.297 176.300 0.705 0.000 1.202 30 D CA 0.386 54.636 54.000 0.416 0.000 0.828 30 D CB 0.375 41.261 40.800 0.144 0.000 1.008 30 D HN 0.026 nan 8.370 nan 0.000 0.493 31 T N 0.807 115.756 114.554 0.658 0.000 2.815 31 T HA 0.174 4.525 4.350 0.001 0.000 0.289 31 T C -0.068 174.797 174.700 0.275 0.000 1.000 31 T CA -0.560 61.838 62.100 0.497 0.000 0.958 31 T CB 2.514 71.670 68.868 0.480 0.000 0.944 31 T HN -0.052 nan 8.240 nan 0.000 0.442 32 Q N 2.589 122.286 119.800 -0.173 0.000 2.313 32 Q HA 0.275 4.615 4.340 0.001 0.000 0.266 32 Q C -0.190 175.701 176.000 -0.182 0.000 0.989 32 Q CA -0.121 55.278 55.803 -0.674 0.000 0.890 32 Q CB 0.322 28.493 28.738 -0.946 0.000 1.200 32 Q HN 0.822 nan 8.270 nan 0.000 0.396 33 F N 2.670 122.405 119.950 -0.358 0.000 2.767 33 F HA 0.331 4.858 4.527 0.001 0.000 0.323 33 F C -0.531 175.092 175.800 -0.295 0.000 1.091 33 F CA -0.392 57.352 58.000 -0.427 0.000 1.192 33 F CB 0.265 38.926 39.000 -0.565 0.000 1.056 33 F HN 0.184 nan 8.300 nan 0.000 0.571 34 V N 0.061 119.481 119.914 -0.823 0.000 3.258 34 V HA 0.911 5.031 4.120 0.001 0.000 0.299 34 V C -1.202 174.708 176.094 -0.307 0.000 1.376 34 V CA -1.099 60.913 62.300 -0.480 0.000 1.063 34 V CB 1.968 33.495 31.823 -0.492 0.000 1.103 34 V HN 0.653 nan 8.190 nan 0.000 0.451 35 R N 1.234 121.682 120.500 -0.086 0.000 2.664 35 R HA 0.823 5.164 4.340 0.001 0.000 0.266 35 R C -2.258 174.134 176.300 0.154 0.000 1.046 35 R CA -0.507 55.602 56.100 0.015 0.000 0.885 35 R CB 1.394 31.667 30.300 -0.045 0.000 1.254 35 R HN 1.422 nan 8.270 nan 0.000 0.465 36 F N 1.609 121.596 119.950 0.062 0.000 2.569 36 F HA 0.615 5.143 4.527 0.001 0.000 0.312 36 F C -1.695 174.176 175.800 0.119 0.000 1.109 36 F CA -0.726 57.335 58.000 0.101 0.000 0.919 36 F CB 2.523 41.625 39.000 0.171 0.000 1.211 36 F HN 0.698 nan 8.300 nan 0.000 0.446 37 D N 4.868 124.907 120.400 -0.601 0.000 2.479 37 D HA 0.126 4.767 4.640 0.001 0.000 0.246 37 D C 0.196 176.201 176.300 -0.491 0.000 1.336 37 D CA -0.236 53.580 54.000 -0.306 0.000 0.967 37 D CB 0.876 41.580 40.800 -0.161 0.000 1.275 37 D HN 0.730 nan 8.370 nan 0.000 0.577 38 N N 2.508 121.106 118.700 -0.170 0.000 2.585 38 N HA -0.168 4.573 4.740 0.001 0.000 0.188 38 N C 0.478 175.958 175.510 -0.050 0.000 1.102 38 N CA 0.670 53.686 53.050 -0.057 0.000 0.920 38 N CB 0.313 38.947 38.487 0.245 0.000 0.963 38 N HN 0.271 nan 8.380 nan 0.000 0.447 39 D N 0.200 120.566 120.400 -0.057 0.000 2.301 39 D HA 0.276 4.917 4.640 0.001 0.000 0.206 39 D C 0.617 176.873 176.300 -0.072 0.000 0.979 39 D CA 0.262 54.240 54.000 -0.038 0.000 0.874 39 D CB 0.154 40.947 40.800 -0.012 0.000 0.968 39 D HN 0.425 nan 8.370 nan 0.000 0.510 40 A N 0.302 123.048 122.820 -0.123 0.000 2.475 40 A HA 0.378 4.698 4.320 0.001 0.000 0.239 40 A C 1.626 179.145 177.584 -0.108 0.000 1.087 40 A CA 0.592 52.554 52.037 -0.125 0.000 0.779 40 A CB 0.173 19.067 19.000 -0.175 0.000 1.036 40 A HN 0.196 nan 8.150 nan 0.000 0.506 41 A N 0.862 123.628 122.820 -0.089 0.000 1.902 41 A HA 0.083 4.403 4.320 0.001 0.000 0.217 41 A C 1.421 178.956 177.584 -0.081 0.000 1.181 41 A CA 1.618 53.612 52.037 -0.072 0.000 0.623 41 A CB -0.994 17.969 19.000 -0.062 0.000 0.818 41 A HN 1.453 nan 8.150 nan 0.000 0.443 42 S N 1.372 117.009 115.700 -0.104 0.000 2.411 42 S HA 0.414 4.884 4.470 0.001 0.000 0.304 42 S C -2.599 171.899 174.600 -0.171 0.000 1.098 42 S CA -1.313 56.818 58.200 -0.114 0.000 1.068 42 S CB 0.504 63.657 63.200 -0.077 0.000 1.032 42 S HN 0.327 nan 8.310 nan 0.000 0.511 43 P HA 0.153 nan 4.420 nan 0.000 0.226 43 P C -0.128 177.105 177.300 -0.111 0.000 1.783 43 P CA -0.031 62.945 63.100 -0.207 0.000 0.980 43 P CB -0.510 31.149 31.700 -0.068 0.000 1.967 44 R N -0.217 120.173 120.500 -0.184 0.000 2.747 44 R HA 0.566 4.907 4.340 0.001 0.000 0.272 44 R C -0.975 175.452 176.300 0.211 0.000 1.032 44 R CA -1.314 54.881 56.100 0.158 0.000 0.896 44 R CB 0.272 30.653 30.300 0.136 0.000 1.253 44 R HN -0.122 nan 8.270 nan 0.000 0.461 45 M N 2.292 122.157 119.600 0.442 0.000 2.246 45 M HA 0.209 4.690 4.480 0.001 0.000 0.350 45 M C -0.703 175.705 176.300 0.179 0.000 1.406 45 M CA 0.009 55.544 55.300 0.391 0.000 1.089 45 M CB 0.890 33.725 32.600 0.391 0.000 1.782 45 M HN 0.500 nan 8.290 nan 0.000 0.457 46 V N 3.875 123.801 119.914 0.019 0.000 3.040 46 V HA 0.857 4.977 4.120 0.001 0.000 0.312 46 V C -2.848 173.100 176.094 -0.244 0.000 1.115 46 V CA -2.312 59.783 62.300 -0.341 0.000 0.998 46 V CB 1.600 33.261 31.823 -0.271 0.000 1.042 46 V HN 0.734 nan 8.190 nan 0.000 0.433 47 P HA 0.505 nan 4.420 nan 0.000 0.272 47 P C -0.321 176.891 177.300 -0.147 0.000 1.240 47 P CA -0.279 62.768 63.100 -0.088 0.000 0.791 47 P CB 0.438 32.073 31.700 -0.109 0.000 0.978 48 R N -0.466 119.932 120.500 -0.170 0.000 2.471 48 R HA 0.453 4.793 4.340 0.001 0.000 0.326 48 R C -0.515 175.649 176.300 -0.226 0.000 0.875 48 R CA -0.105 55.880 56.100 -0.192 0.000 1.102 48 R CB 0.316 30.488 30.300 -0.213 0.000 1.749 48 R HN 0.494 nan 8.270 nan 0.000 0.487 49 A N 1.009 123.631 122.820 -0.329 0.000 2.414 49 A HA 0.665 4.986 4.320 0.001 0.000 0.306 49 A C -2.193 175.131 177.584 -0.433 0.000 1.054 49 A CA -1.326 50.425 52.037 -0.478 0.000 0.724 49 A CB 1.934 20.324 19.000 -1.017 0.000 1.267 49 A HN -0.204 nan 8.150 nan 0.000 0.418 50 P HA -0.180 nan 4.420 nan 0.000 0.215 50 P C 1.253 178.562 177.300 0.015 0.000 1.163 50 P CA 1.853 64.922 63.100 -0.051 0.000 0.894 50 P CB -0.120 31.615 31.700 0.058 0.000 0.791 51 W N -2.417 118.936 121.300 0.088 0.000 3.003 51 W HA 0.063 4.723 4.660 0.001 0.000 0.244 51 W C 0.325 176.937 176.519 0.156 0.000 1.304 51 W CA 0.349 57.755 57.345 0.102 0.000 1.420 51 W CB -1.228 28.278 29.460 0.077 0.000 1.127 51 W HN 0.009 nan 8.180 nan 0.000 0.702 52 M N 0.720 120.327 119.600 0.011 0.000 2.347 52 M HA 0.091 4.571 4.480 0.001 0.000 0.302 52 M C 1.473 177.982 176.300 0.349 0.000 1.051 52 M CA 0.226 55.627 55.300 0.168 0.000 0.988 52 M CB 0.009 32.639 32.600 0.050 0.000 1.475 52 M HN -0.027 nan 8.290 nan 0.000 0.530 53 E N 0.932 121.265 120.200 0.222 0.000 2.158 53 E HA -0.110 4.241 4.350 0.001 0.000 0.191 53 E C 1.718 178.469 176.600 0.251 0.000 0.982 53 E CA 0.846 57.368 56.400 0.204 0.000 0.823 53 E CB 0.158 29.917 29.700 0.098 0.000 0.766 53 E HN 0.524 nan 8.360 nan 0.000 0.468 54 Q N 1.285 121.223 119.800 0.230 0.000 2.482 54 Q HA -0.016 4.324 4.340 0.001 0.000 0.209 54 Q C 0.269 176.403 176.000 0.223 0.000 0.961 54 Q CA 0.444 56.366 55.803 0.198 0.000 0.945 54 Q CB -0.147 28.684 28.738 0.156 0.000 1.012 54 Q HN 0.001 nan 8.270 nan 0.000 0.515 55 E N 1.263 121.641 120.200 0.295 0.000 2.422 55 E HA 0.330 4.681 4.350 0.001 0.000 0.260 55 E C 0.016 176.807 176.600 0.317 0.000 1.108 55 E CA 0.447 56.964 56.400 0.196 0.000 0.943 55 E CB 0.403 30.067 29.700 -0.060 0.000 0.961 55 E HN 0.361 nan 8.360 nan 0.000 0.443 56 G N 0.052 108.978 108.800 0.210 0.000 2.425 56 G HA2 0.166 4.127 3.960 0.001 0.000 0.302 56 G HA3 0.166 4.127 3.960 0.001 0.000 0.302 56 G C 0.745 175.854 174.900 0.348 0.000 1.159 56 G CA -0.494 44.761 45.100 0.257 0.000 0.865 56 G HN 0.377 nan 8.290 nan 0.000 0.515 57 S N -0.204 115.701 115.700 0.342 0.000 2.512 57 S HA -0.142 4.329 4.470 0.001 0.000 0.253 57 S C 1.842 176.598 174.600 0.261 0.000 0.984 57 S CA 1.430 59.837 58.200 0.345 0.000 0.962 57 S CB -0.062 63.267 63.200 0.214 0.000 0.747 57 S HN 0.775 nan 8.310 nan 0.000 0.525 58 E N -0.422 119.902 120.200 0.207 0.000 2.086 58 E HA -0.099 4.252 4.350 0.001 0.000 0.190 58 E C 1.771 178.448 176.600 0.129 0.000 0.975 58 E CA 0.484 56.975 56.400 0.151 0.000 0.813 58 E CB -0.121 29.661 29.700 0.137 0.000 0.768 58 E HN 0.640 nan 8.360 nan 0.000 0.457 59 Y N 0.154 120.429 120.300 -0.041 0.000 2.070 59 Y HA -0.281 4.269 4.550 0.001 0.000 0.280 59 Y C 1.677 177.448 175.900 -0.215 0.000 1.148 59 Y CA 2.194 60.165 58.100 -0.216 0.000 1.125 59 Y CB -0.814 37.385 38.460 -0.435 0.000 0.975 59 Y HN 0.115 nan 8.280 nan 0.000 0.492 60 W N 0.952 122.273 121.300 0.035 0.000 2.325 60 W HA -0.226 4.434 4.660 0.001 0.000 0.299 60 W C 2.215 178.686 176.519 -0.080 0.000 1.215 60 W CA 1.017 58.318 57.345 -0.073 0.000 1.244 60 W CB -0.462 29.043 29.460 0.075 0.000 1.140 60 W HN 0.111 nan 8.180 nan 0.000 0.523 61 D N -0.309 120.195 120.400 0.173 0.000 2.117 61 D HA -0.166 4.474 4.640 0.001 0.000 0.197 61 D C 2.174 178.476 176.300 0.003 0.000 0.987 61 D CA 1.097 55.153 54.000 0.093 0.000 0.829 61 D CB -0.468 40.384 40.800 0.086 0.000 0.961 61 D HN 0.046 nan 8.370 nan 0.000 0.460 62 R N 0.816 121.277 120.500 -0.064 0.000 2.066 62 R HA -0.098 4.242 4.340 0.001 0.000 0.232 62 R C 1.733 177.912 176.300 -0.203 0.000 1.131 62 R CA 0.970 56.995 56.100 -0.125 0.000 0.955 62 R CB 0.046 30.267 30.300 -0.131 0.000 0.851 62 R HN 0.110 nan 8.270 nan 0.000 0.432 63 E N -0.338 119.672 120.200 -0.317 0.000 2.152 63 E HA -0.072 4.278 4.350 0.001 0.000 0.192 63 E C 1.880 178.386 176.600 -0.157 0.000 0.983 63 E CA 1.229 57.448 56.400 -0.302 0.000 0.818 63 E CB -0.222 29.221 29.700 -0.427 0.000 0.758 63 E HN 0.312 nan 8.360 nan 0.000 0.467 64 T N 0.995 115.522 114.554 -0.044 0.000 2.788 64 T HA -0.126 4.224 4.350 0.001 0.000 0.268 64 T C 1.911 176.553 174.700 -0.098 0.000 1.044 64 T CA 1.014 63.131 62.100 0.029 0.000 1.139 64 T CB -0.007 68.941 68.868 0.133 0.000 0.867 64 T HN 0.114 nan 8.240 nan 0.000 0.454 65 R N 0.660 121.099 120.500 -0.102 0.000 2.081 65 R HA -0.065 4.276 4.340 0.001 0.000 0.235 65 R C 2.675 178.852 176.300 -0.206 0.000 1.131 65 R CA 1.472 57.496 56.100 -0.126 0.000 0.960 65 R CB -0.303 29.942 30.300 -0.092 0.000 0.856 65 R HN 0.248 nan 8.270 nan 0.000 0.436 66 S N 0.379 115.941 115.700 -0.231 0.000 2.348 66 S HA -0.150 4.321 4.470 0.001 0.000 0.221 66 S C 1.986 176.344 174.600 -0.403 0.000 1.033 66 S CA 1.313 59.348 58.200 -0.276 0.000 1.010 66 S CB -0.271 62.768 63.200 -0.267 0.000 0.891 66 S HN 0.556 nan 8.310 nan 0.000 0.442 67 A N 1.700 124.210 122.820 -0.515 0.000 1.908 67 A HA -0.151 4.170 4.320 0.001 0.000 0.218 67 A C 2.150 179.103 177.584 -1.051 0.000 1.181 67 A CA 1.458 52.977 52.037 -0.863 0.000 0.627 67 A CB -0.485 17.705 19.000 -1.349 0.000 0.818 67 A HN 0.412 nan 8.150 nan 0.000 0.445 68 R N -0.520 119.546 120.500 -0.723 0.000 2.075 68 R HA -0.097 4.244 4.340 0.001 0.000 0.232 68 R C 1.580 177.625 176.300 -0.426 0.000 1.126 68 R CA 1.400 57.214 56.100 -0.476 0.000 0.963 68 R CB -0.346 29.833 30.300 -0.201 0.000 0.858 68 R HN 0.524 nan 8.270 nan 0.000 0.435 69 D N -0.260 119.924 120.400 -0.359 0.000 2.117 69 D HA -0.100 4.540 4.640 0.001 0.000 0.198 69 D C 1.777 177.871 176.300 -0.342 0.000 0.982 69 D CA 1.419 55.254 54.000 -0.275 0.000 0.828 69 D CB -0.310 40.367 40.800 -0.205 0.000 0.967 69 D HN 0.152 nan 8.370 nan 0.000 0.464 70 T N 1.222 115.485 114.554 -0.485 0.000 2.652 70 T HA -0.157 4.194 4.350 0.001 0.000 0.267 70 T C 2.092 176.311 174.700 -0.801 0.000 1.039 70 T CA 1.725 63.462 62.100 -0.606 0.000 1.153 70 T CB -0.373 68.102 68.868 -0.655 0.000 0.863 70 T HN 0.205 nan 8.240 nan 0.000 0.428 71 A N 1.245 123.337 122.820 -1.213 0.000 1.940 71 A HA -0.189 4.131 4.320 0.001 0.000 0.219 71 A C 2.374 179.788 177.584 -0.283 0.000 1.176 71 A CA 1.429 52.865 52.037 -1.002 0.000 0.631 71 A CB -0.598 17.821 19.000 -0.969 0.000 0.814 71 A HN 0.334 nan 8.150 nan 0.000 0.446 72 Q N -0.542 119.109 119.800 -0.248 0.000 2.079 72 Q HA -0.107 4.234 4.340 0.001 0.000 0.200 72 Q C 2.169 178.150 176.000 -0.031 0.000 0.974 72 Q CA 1.196 56.936 55.803 -0.104 0.000 0.840 72 Q CB -0.283 28.387 28.738 -0.113 0.000 0.898 72 Q HN 0.680 nan 8.270 nan 0.000 0.430 73 I N 0.032 120.587 120.570 -0.025 0.000 2.179 73 I HA -0.228 3.943 4.170 0.001 0.000 0.242 73 I C 2.118 178.358 176.117 0.206 0.000 1.088 73 I CA 1.081 62.418 61.300 0.062 0.000 1.357 73 I CB -1.325 36.719 38.000 0.074 0.000 1.051 73 I HN 0.076 nan 8.210 nan 0.000 0.409 74 F N 1.426 121.355 119.950 -0.036 0.000 2.216 74 F HA -0.154 4.373 4.527 0.001 0.000 0.300 74 F C 2.743 178.563 175.800 0.034 0.000 1.085 74 F CA 1.158 59.186 58.000 0.047 0.000 1.326 74 F CB -1.003 38.139 39.000 0.237 0.000 1.027 74 F HN 0.116 nan 8.300 nan 0.000 0.497 75 R N 0.296 120.919 120.500 0.204 0.000 2.075 75 R HA -0.115 4.225 4.340 0.001 0.000 0.232 75 R C 2.072 178.393 176.300 0.034 0.000 1.126 75 R CA 1.577 57.745 56.100 0.112 0.000 0.963 75 R CB -0.543 29.803 30.300 0.076 0.000 0.858 75 R HN 0.137 nan 8.270 nan 0.000 0.435 76 V N 2.141 122.059 119.914 0.008 0.000 2.343 76 V HA -0.264 3.856 4.120 0.001 0.000 0.247 76 V C 1.885 177.914 176.094 -0.109 0.000 1.051 76 V CA 1.992 64.262 62.300 -0.050 0.000 1.036 76 V CB -0.693 31.096 31.823 -0.056 0.000 0.654 76 V HN 0.439 nan 8.190 nan 0.000 0.451 77 N N 0.364 118.988 118.700 -0.126 0.000 2.069 77 N HA -0.143 4.598 4.740 0.001 0.000 0.191 77 N C 1.820 177.167 175.510 -0.272 0.000 1.031 77 N CA 1.440 54.340 53.050 -0.251 0.000 0.852 77 N CB -0.573 37.691 38.487 -0.372 0.000 1.018 77 N HN 0.381 nan 8.380 nan 0.000 0.423 78 L N 0.720 121.846 121.223 -0.161 0.000 2.081 78 L HA -0.148 4.192 4.340 0.001 0.000 0.212 78 L C 2.620 179.408 176.870 -0.136 0.000 1.080 78 L CA 1.121 55.895 54.840 -0.110 0.000 0.754 78 L CB -0.237 41.846 42.059 0.040 0.000 0.893 78 L HN 0.198 nan 8.230 nan 0.000 0.433 79 R N -0.807 119.619 120.500 -0.124 0.000 2.119 79 R HA -0.095 4.246 4.340 0.001 0.000 0.222 79 R C 2.119 178.286 176.300 -0.221 0.000 1.088 79 R CA 1.509 57.534 56.100 -0.125 0.000 0.984 79 R CB -0.037 30.212 30.300 -0.086 0.000 0.884 79 R HN 0.271 nan 8.270 nan 0.000 0.447 80 T N 1.712 116.083 114.554 -0.305 0.000 2.732 80 T HA -0.041 4.309 4.350 0.001 0.000 0.261 80 T C 1.857 176.141 174.700 -0.694 0.000 1.040 80 T CA 0.980 62.782 62.100 -0.496 0.000 1.145 80 T CB -0.111 68.474 68.868 -0.472 0.000 0.866 80 T HN 0.137 nan 8.240 nan 0.000 0.427 81 L N 0.690 121.577 121.223 -0.560 0.000 2.013 81 L HA -0.156 4.185 4.340 0.001 0.000 0.212 81 L C 2.866 179.559 176.870 -0.294 0.000 1.073 81 L CA 1.588 56.113 54.840 -0.525 0.000 0.753 81 L CB -0.603 40.816 42.059 -1.067 0.000 0.890 81 L HN 0.208 nan 8.230 nan 0.000 0.432 82 R N 0.121 120.453 120.500 -0.281 0.000 2.139 82 R HA -0.173 4.168 4.340 0.001 0.000 0.243 82 R C 2.188 178.459 176.300 -0.049 0.000 1.145 82 R CA 1.555 57.579 56.100 -0.127 0.000 0.976 82 R CB -0.352 29.893 30.300 -0.093 0.000 0.866 82 R HN 0.441 nan 8.270 nan 0.000 0.449 83 G N -1.032 107.678 108.800 -0.150 0.000 2.408 83 G HA2 -0.210 3.751 3.960 0.001 0.000 0.215 83 G HA3 -0.210 3.751 3.960 0.001 0.000 0.215 83 G C 0.782 175.672 174.900 -0.016 0.000 1.156 83 G CA 0.238 45.269 45.100 -0.116 0.000 0.793 83 G HN 0.296 nan 8.290 nan 0.000 0.535 84 Y N -0.376 119.925 120.300 0.003 0.000 2.352 84 Y HA 0.042 4.592 4.550 0.001 0.000 0.292 84 Y C 1.718 177.547 175.900 -0.119 0.000 1.136 84 Y CA 0.007 58.071 58.100 -0.059 0.000 1.227 84 Y CB -0.438 37.975 38.460 -0.079 0.000 0.991 84 Y HN 0.278 nan 8.280 nan 0.000 0.545 85 Y N 0.045 120.414 120.300 0.114 0.000 2.493 85 Y HA 0.157 4.708 4.550 0.001 0.000 0.275 85 Y C 0.450 176.385 175.900 0.059 0.000 1.183 85 Y CA -0.735 57.422 58.100 0.096 0.000 1.258 85 Y CB -0.593 37.939 38.460 0.121 0.000 1.108 85 Y HN 0.083 nan 8.280 nan 0.000 0.521 86 N N 1.659 120.446 118.700 0.144 0.000 2.708 86 N HA -0.246 4.494 4.740 0.001 0.000 0.251 86 N C -0.640 174.933 175.510 0.105 0.000 1.017 86 N CA 0.884 53.989 53.050 0.093 0.000 0.742 86 N CB -0.994 37.535 38.487 0.070 0.000 0.943 86 N HN 0.571 nan 8.380 nan 0.000 0.539 87 Q N -0.109 119.757 119.800 0.110 0.000 2.214 87 Q HA 0.479 4.819 4.340 0.001 0.000 0.251 87 Q C 0.664 176.712 176.000 0.079 0.000 0.936 87 Q CA -0.596 55.267 55.803 0.099 0.000 0.894 87 Q CB 1.332 30.100 28.738 0.049 0.000 1.252 87 Q HN 0.393 nan 8.270 nan 0.000 0.448 88 S N 0.325 116.084 115.700 0.098 0.000 2.694 88 S HA 0.183 4.653 4.470 0.001 0.000 0.278 88 S C 0.241 174.898 174.600 0.096 0.000 1.152 88 S CA -0.678 57.568 58.200 0.077 0.000 1.010 88 S CB 0.661 63.899 63.200 0.064 0.000 1.104 88 S HN 0.594 nan 8.310 nan 0.000 0.547 89 E N -0.171 120.070 120.200 0.067 0.000 2.403 89 E HA 0.407 4.758 4.350 0.001 0.000 0.188 89 E C 0.921 177.556 176.600 0.058 0.000 1.056 89 E CA 0.398 56.840 56.400 0.069 0.000 0.892 89 E CB -0.843 28.883 29.700 0.042 0.000 1.049 89 E HN 0.640 nan 8.360 nan 0.000 0.465 90 A N 0.425 123.279 122.820 0.057 0.000 2.195 90 A HA 0.458 4.778 4.320 0.001 0.000 0.210 90 A C 1.229 178.817 177.584 0.006 0.000 1.165 90 A CA 0.555 52.610 52.037 0.030 0.000 0.806 90 A CB 0.095 19.111 19.000 0.026 0.000 0.847 90 A HN 0.268 nan 8.150 nan 0.000 0.482 91 G N -1.035 107.769 108.800 0.008 0.000 2.473 91 G HA2 0.452 4.413 3.960 0.001 0.000 0.321 91 G HA3 0.452 4.413 3.960 0.001 0.000 0.321 91 G C -0.506 174.235 174.900 -0.265 0.000 1.200 91 G CA -0.038 44.985 45.100 -0.127 0.000 0.963 91 G HN 0.149 nan 8.290 nan 0.000 0.483 92 S N -0.173 115.316 115.700 -0.352 0.000 2.537 92 S HA 0.538 5.009 4.470 0.001 0.000 0.275 92 S C -0.468 173.773 174.600 -0.598 0.000 1.272 92 S CA -0.653 57.363 58.200 -0.306 0.000 1.050 92 S CB 0.174 63.276 63.200 -0.164 0.000 0.961 92 S HN 0.545 nan 8.310 nan 0.000 0.496 93 H N 1.691 120.738 119.070 -0.037 0.000 2.894 93 H HA 0.463 5.020 4.556 0.001 0.000 0.368 93 H C -0.722 174.570 175.328 -0.061 0.000 1.181 93 H CA -0.601 55.378 56.048 -0.115 0.000 1.146 93 H CB 1.830 31.537 29.762 -0.092 0.000 1.839 93 H HN 0.518 nan 8.280 nan 0.000 0.557 94 T N 2.383 116.931 114.554 -0.010 0.000 2.824 94 T HA 0.306 4.657 4.350 0.001 0.000 0.282 94 T C -0.595 174.180 174.700 0.125 0.000 0.993 94 T CA -0.648 61.482 62.100 0.049 0.000 0.967 94 T CB 1.298 70.169 68.868 0.006 0.000 0.960 94 T HN 0.190 nan 8.240 nan 0.000 0.441 95 L N 3.653 124.995 121.223 0.198 0.000 2.325 95 L HA 0.582 4.923 4.340 0.001 0.000 0.281 95 L C -0.665 176.360 176.870 0.259 0.000 1.004 95 L CA -0.181 54.778 54.840 0.198 0.000 0.823 95 L CB 1.452 43.541 42.059 0.050 0.000 1.236 95 L HN 0.627 nan 8.230 nan 0.000 0.415 96 Q N 3.508 123.477 119.800 0.282 0.000 2.348 96 Q HA 0.553 4.893 4.340 0.001 0.000 0.271 96 Q C -1.976 174.304 176.000 0.467 0.000 1.067 96 Q CA -0.520 55.494 55.803 0.352 0.000 0.839 96 Q CB 2.697 31.584 28.738 0.249 0.000 1.354 96 Q HN 0.684 nan 8.270 nan 0.000 0.447 97 W N 4.764 126.210 121.300 0.243 0.000 3.132 97 W HA 0.494 5.154 4.660 0.001 0.000 0.337 97 W C -1.901 174.638 176.519 0.032 0.000 1.082 97 W CA -0.751 56.625 57.345 0.052 0.000 1.242 97 W CB 1.166 30.756 29.460 0.217 0.000 1.354 97 W HN 0.632 nan 8.180 nan 0.000 0.461 98 M N 5.700 125.245 119.600 -0.092 0.000 2.464 98 M HA 0.743 5.223 4.480 0.001 0.000 0.308 98 M C -1.726 174.371 176.300 -0.339 0.000 1.127 98 M CA -0.547 54.523 55.300 -0.384 0.000 0.913 98 M CB 2.697 35.198 32.600 -0.165 0.000 1.689 98 M HN 0.564 nan 8.290 nan 0.000 0.445 99 H N 0.290 119.149 119.070 -0.352 0.000 2.996 99 H HA 0.972 5.529 4.556 0.001 0.000 0.368 99 H C -1.219 174.084 175.328 -0.042 0.000 1.185 99 H CA -0.621 55.358 56.048 -0.113 0.000 1.160 99 H CB 1.607 31.238 29.762 -0.219 0.000 1.820 99 H HN 1.132 nan 8.280 nan 0.000 0.547 100 G N -0.432 108.448 108.800 0.133 0.000 2.632 100 G HA2 0.507 4.467 3.960 0.001 0.000 0.292 100 G HA3 0.507 4.467 3.960 0.001 0.000 0.292 100 G C -1.204 173.394 174.900 -0.503 0.000 1.465 100 G CA -0.450 44.592 45.100 -0.097 0.000 0.824 100 G HN 1.330 nan 8.290 nan 0.000 0.509 101 c N -0.402 118.061 118.600 -0.228 0.000 2.634 101 c HA 0.939 5.509 4.570 0.001 0.000 0.313 101 c C -0.486 173.513 174.090 -0.152 0.000 1.198 101 c CA -1.077 55.141 56.329 -0.186 0.000 1.605 101 c CB 1.194 43.730 42.510 0.043 0.000 2.196 101 c HN 0.850 nan 8.230 nan 0.000 0.486 102 E N 1.332 121.396 120.200 -0.225 0.000 2.256 102 E HA 0.641 4.992 4.350 0.001 0.000 0.267 102 E C -1.194 175.298 176.600 -0.180 0.000 0.892 102 E CA -0.558 55.755 56.400 -0.145 0.000 0.775 102 E CB 2.150 31.787 29.700 -0.105 0.000 1.207 102 E HN 0.640 nan 8.360 nan 0.000 0.420 103 L N 1.727 122.907 121.223 -0.072 0.000 2.309 103 L HA 0.507 4.847 4.340 0.001 0.000 0.282 103 L C 0.639 177.495 176.870 -0.022 0.000 1.036 103 L CA -0.693 54.120 54.840 -0.046 0.000 0.806 103 L CB 1.487 43.533 42.059 -0.021 0.000 1.220 103 L HN 0.628 nan 8.230 nan 0.000 0.429 104 G N 2.013 110.796 108.800 -0.029 0.000 2.537 104 G HA2 0.301 4.261 3.960 0.001 0.000 0.273 104 G HA3 0.301 4.261 3.960 0.001 0.000 0.273 104 G C -1.958 172.959 174.900 0.027 0.000 1.189 104 G CA -1.103 43.989 45.100 -0.013 0.000 0.881 104 G HN 0.457 nan 8.290 nan 0.000 0.535 105 P HA -0.162 nan 4.420 nan 0.000 0.218 105 P C 1.240 178.564 177.300 0.040 0.000 1.150 105 P CA 1.582 64.704 63.100 0.037 0.000 0.841 105 P CB 0.133 31.843 31.700 0.017 0.000 0.784 106 D N -1.717 118.701 120.400 0.031 0.000 2.350 106 D HA -0.136 4.505 4.640 0.001 0.000 0.216 106 D C 0.755 177.087 176.300 0.053 0.000 0.968 106 D CA 0.441 54.461 54.000 0.033 0.000 0.894 106 D CB -0.481 40.336 40.800 0.027 0.000 0.909 106 D HN -0.006 nan 8.370 nan 0.000 0.520 107 R N -0.626 119.919 120.500 0.074 0.000 3.919 107 R HA -0.121 4.220 4.340 0.001 0.000 0.412 107 R C -0.281 176.122 176.300 0.172 0.000 1.102 107 R CA 0.501 56.680 56.100 0.132 0.000 1.082 107 R CB -1.983 28.406 30.300 0.148 0.000 1.671 107 R HN 0.440 nan 8.270 nan 0.000 0.540 108 R N -0.472 120.094 120.500 0.109 0.000 2.782 108 R HA 0.379 4.720 4.340 0.001 0.000 0.258 108 R C 0.304 176.677 176.300 0.123 0.000 1.055 108 R CA -0.939 55.242 56.100 0.134 0.000 1.065 108 R CB 0.480 30.841 30.300 0.101 0.000 1.172 108 R HN -0.062 nan 8.270 nan 0.000 0.510 109 F N 2.047 122.013 119.950 0.027 0.000 2.571 109 F HA -0.087 4.440 4.527 0.001 0.000 0.390 109 F C 0.846 176.647 175.800 0.002 0.000 1.043 109 F CA 0.059 58.060 58.000 0.000 0.000 1.164 109 F CB 0.410 39.403 39.000 -0.012 0.000 1.049 109 F HN 0.407 nan 8.300 nan 0.000 0.552 110 L N 6.115 126.945 121.223 -0.656 0.000 2.347 110 L HA 0.391 4.732 4.340 0.001 0.000 0.196 110 L C 0.302 176.711 176.870 -0.768 0.000 1.072 110 L CA 0.926 55.478 54.840 -0.479 0.000 0.817 110 L CB -0.286 41.608 42.059 -0.274 0.000 1.029 110 L HN 0.711 nan 8.230 nan 0.000 0.478 111 R N -1.204 118.604 120.500 -1.153 0.000 2.690 111 R HA 0.550 4.891 4.340 0.001 0.000 0.269 111 R C -1.527 174.389 176.300 -0.640 0.000 1.037 111 R CA -0.272 55.352 56.100 -0.794 0.000 0.877 111 R CB 1.065 31.230 30.300 -0.224 0.000 1.255 111 R HN 0.228 nan 8.270 nan 0.000 0.467 112 G N 1.364 110.141 108.800 -0.037 0.000 2.619 112 G HA2 0.712 4.673 3.960 0.001 0.000 0.296 112 G HA3 0.712 4.673 3.960 0.001 0.000 0.296 112 G C -2.024 172.906 174.900 0.049 0.000 1.334 112 G CA -0.612 44.493 45.100 0.008 0.000 0.934 112 G HN 0.542 nan 8.290 nan 0.000 0.476 113 Y N -1.825 118.574 120.300 0.165 0.000 2.592 113 Y HA 0.832 5.383 4.550 0.001 0.000 0.334 113 Y C -0.889 175.121 175.900 0.184 0.000 1.136 113 Y CA -1.643 56.542 58.100 0.141 0.000 1.042 113 Y CB 1.769 40.288 38.460 0.099 0.000 1.325 113 Y HN 0.695 nan 8.280 nan 0.000 0.457 114 E N 1.819 122.285 120.200 0.443 0.000 2.347 114 E HA 0.519 4.869 4.350 0.001 0.000 0.285 114 E C -2.019 174.876 176.600 0.492 0.000 0.925 114 E CA -0.686 55.987 56.400 0.456 0.000 0.779 114 E CB 2.089 32.106 29.700 0.529 0.000 1.233 114 E HN 0.788 nan 8.360 nan 0.000 0.414 115 Q N 2.578 122.631 119.800 0.422 0.000 2.472 115 Q HA 0.432 4.773 4.340 0.001 0.000 0.281 115 Q C -1.445 174.749 176.000 0.323 0.000 0.997 115 Q CA -0.905 55.166 55.803 0.447 0.000 0.828 115 Q CB 1.189 30.149 28.738 0.371 0.000 1.443 115 Q HN 0.285 nan 8.270 nan 0.000 0.390 116 F N 0.428 120.662 119.950 0.473 0.000 2.507 116 F HA 0.878 5.405 4.527 0.001 0.000 0.327 116 F C -0.019 175.978 175.800 0.328 0.000 1.068 116 F CA -0.603 57.616 58.000 0.365 0.000 0.965 116 F CB 2.316 41.435 39.000 0.198 0.000 1.192 116 F HN 0.795 nan 8.300 nan 0.000 0.476 117 A N 1.776 124.865 122.820 0.449 0.000 2.449 117 A HA 0.706 5.026 4.320 0.001 0.000 0.302 117 A C -2.376 175.388 177.584 0.300 0.000 1.048 117 A CA -0.610 51.639 52.037 0.354 0.000 0.708 117 A CB 1.238 20.393 19.000 0.259 0.000 1.274 117 A HN 0.657 nan 8.150 nan 0.000 0.410 118 Y N 1.285 121.642 120.300 0.095 0.000 2.376 118 Y HA 0.431 4.982 4.550 0.001 0.000 0.340 118 Y C -0.182 175.708 175.900 -0.017 0.000 0.965 118 Y CA -1.052 57.014 58.100 -0.056 0.000 1.078 118 Y CB 1.282 39.603 38.460 -0.231 0.000 1.193 118 Y HN 0.888 nan 8.280 nan 0.000 0.452 119 D N 4.381 124.501 120.400 -0.467 0.000 2.701 119 D HA -0.189 4.451 4.640 0.001 0.000 0.235 119 D C 1.127 177.358 176.300 -0.115 0.000 1.155 119 D CA 1.868 55.656 54.000 -0.353 0.000 0.649 119 D CB -1.101 39.385 40.800 -0.524 0.000 1.050 119 D HN 1.243 nan 8.370 nan 0.000 0.425 120 G N -0.419 108.365 108.800 -0.026 0.000 2.179 120 G HA2 -0.355 3.606 3.960 0.001 0.000 0.257 120 G HA3 -0.355 3.606 3.960 0.001 0.000 0.257 120 G C 0.230 175.165 174.900 0.059 0.000 1.010 120 G CA 0.789 45.904 45.100 0.025 0.000 0.736 120 G HN 0.505 nan 8.290 nan 0.000 0.513 121 K N 0.432 120.891 120.400 0.097 0.000 2.427 121 K HA 0.369 4.690 4.320 0.001 0.000 0.252 121 K C -0.757 175.972 176.600 0.214 0.000 0.931 121 K CA -0.846 55.523 56.287 0.137 0.000 0.793 121 K CB 1.168 33.749 32.500 0.136 0.000 1.211 121 K HN 0.024 nan 8.250 nan 0.000 0.426 122 D N 2.552 123.070 120.400 0.196 0.000 2.583 122 D HA -0.097 4.543 4.640 0.001 0.000 0.232 122 D C 0.248 176.731 176.300 0.304 0.000 1.128 122 D CA 0.830 54.971 54.000 0.235 0.000 0.859 122 D CB 0.297 41.199 40.800 0.170 0.000 1.169 122 D HN 0.474 nan 8.370 nan 0.000 0.481 123 Y N 2.495 122.930 120.300 0.225 0.000 2.697 123 Y HA 0.332 4.882 4.550 0.001 0.000 0.268 123 Y C -0.487 175.523 175.900 0.183 0.000 1.092 123 Y CA -0.187 58.038 58.100 0.209 0.000 1.304 123 Y CB 0.498 39.090 38.460 0.221 0.000 1.446 123 Y HN 0.347 nan 8.280 nan 0.000 0.491 124 L N 1.205 122.657 121.223 0.381 0.000 2.409 124 L HA 0.571 4.912 4.340 0.001 0.000 0.272 124 L C -1.200 175.998 176.870 0.548 0.000 0.980 124 L CA -0.101 54.922 54.840 0.306 0.000 0.826 124 L CB 2.176 44.366 42.059 0.219 0.000 1.268 124 L HN 0.099 nan 8.230 nan 0.000 0.407 125 T N 4.506 119.351 114.554 0.485 0.000 2.887 125 T HA 0.545 4.895 4.350 0.001 0.000 0.288 125 T C -1.147 173.853 174.700 0.500 0.000 1.021 125 T CA -0.415 61.979 62.100 0.490 0.000 1.000 125 T CB 1.658 70.697 68.868 0.284 0.000 1.034 125 T HN 0.501 nan 8.240 nan 0.000 0.467 126 L N 3.724 125.145 121.223 0.331 0.000 2.276 126 L HA 0.444 4.785 4.340 0.001 0.000 0.286 126 L C 0.159 176.994 176.870 -0.058 0.000 1.061 126 L CA -0.391 54.340 54.840 -0.182 0.000 0.807 126 L CB 0.365 42.205 42.059 -0.366 0.000 1.177 126 L HN 0.471 nan 8.230 nan 0.000 0.429 127 N N 3.406 122.035 118.700 -0.119 0.000 2.415 127 N HA -0.002 4.739 4.740 0.001 0.000 0.248 127 N C 0.838 176.338 175.510 -0.016 0.000 1.271 127 N CA -0.063 52.967 53.050 -0.034 0.000 0.913 127 N CB 0.548 39.011 38.487 -0.039 0.000 1.129 127 N HN 0.664 nan 8.380 nan 0.000 0.444 128 E N 0.464 120.679 120.200 0.024 0.000 2.114 128 E HA -0.268 4.082 4.350 0.001 0.000 0.199 128 E C 0.839 177.462 176.600 0.039 0.000 1.008 128 E CA 1.681 58.110 56.400 0.048 0.000 0.810 128 E CB -0.058 29.670 29.700 0.046 0.000 0.739 128 E HN 0.623 nan 8.360 nan 0.000 0.456 129 D N 0.528 120.933 120.400 0.008 0.000 2.263 129 D HA -0.200 4.440 4.640 0.001 0.000 0.208 129 D C 1.126 177.413 176.300 -0.022 0.000 0.971 129 D CA 0.625 54.624 54.000 -0.001 0.000 0.867 129 D CB -0.369 40.422 40.800 -0.016 0.000 0.929 129 D HN 0.290 nan 8.370 nan 0.000 0.492 130 L N -1.631 119.556 121.223 -0.060 0.000 4.089 130 L HA -0.255 4.086 4.340 0.001 0.000 0.408 130 L C 1.101 177.883 176.870 -0.147 0.000 1.184 130 L CA 0.395 55.171 54.840 -0.107 0.000 0.947 130 L CB -1.512 40.526 42.059 -0.035 0.000 2.066 130 L HN 0.182 nan 8.230 nan 0.000 0.851 131 R N -0.651 119.758 120.500 -0.151 0.000 2.419 131 R HA 0.231 4.572 4.340 0.001 0.000 0.235 131 R C 0.677 176.886 176.300 -0.152 0.000 0.899 131 R CA 0.878 56.904 56.100 -0.122 0.000 1.048 131 R CB 1.164 31.425 30.300 -0.064 0.000 1.182 131 R HN 0.506 nan 8.270 nan 0.000 0.544 132 S N -1.230 114.324 115.700 -0.243 0.000 2.615 132 S HA 0.456 4.927 4.470 0.001 0.000 0.269 132 S C -1.693 172.704 174.600 -0.338 0.000 1.161 132 S CA -1.056 57.019 58.200 -0.208 0.000 0.817 132 S CB 1.031 64.212 63.200 -0.031 0.000 1.131 132 S HN 0.186 nan 8.310 nan 0.000 0.467 133 W N 0.644 121.986 121.300 0.070 0.000 2.570 133 W HA 0.656 5.317 4.660 0.001 0.000 0.337 133 W C -0.285 176.259 176.519 0.042 0.000 1.067 133 W CA -0.414 56.978 57.345 0.079 0.000 1.229 133 W CB 2.034 31.540 29.460 0.076 0.000 1.355 133 W HN 0.635 nan 8.180 nan 0.000 0.555 134 T N 2.345 117.073 114.554 0.290 0.000 2.809 134 T HA 0.566 4.917 4.350 0.001 0.000 0.284 134 T C -0.168 174.594 174.700 0.105 0.000 0.992 134 T CA -0.598 61.592 62.100 0.150 0.000 0.957 134 T CB 1.013 69.944 68.868 0.105 0.000 0.942 134 T HN 0.528 nan 8.240 nan 0.000 0.439 135 A N 2.623 125.446 122.820 0.005 0.000 2.450 135 A HA 0.439 4.760 4.320 0.001 0.000 0.255 135 A C 0.821 178.357 177.584 -0.080 0.000 1.096 135 A CA -0.373 51.592 52.037 -0.120 0.000 0.778 135 A CB 0.041 18.929 19.000 -0.187 0.000 1.031 135 A HN 0.764 nan 8.150 nan 0.000 0.494 136 V N 2.913 122.773 119.914 -0.090 0.000 3.099 136 V HA 0.261 4.381 4.120 0.001 0.000 0.356 136 V C -0.001 176.079 176.094 -0.024 0.000 1.364 136 V CA 0.266 62.559 62.300 -0.013 0.000 1.229 136 V CB -1.110 30.750 31.823 0.062 0.000 1.227 136 V HN 0.902 nan 8.190 nan 0.000 0.493 137 D N -0.313 120.028 120.400 -0.098 0.000 2.787 137 D HA 0.058 4.698 4.640 0.001 0.000 0.215 137 D C 1.018 177.236 176.300 -0.137 0.000 1.246 137 D CA 0.485 54.448 54.000 -0.062 0.000 0.798 137 D CB 2.491 43.303 40.800 0.020 0.000 1.649 137 D HN 0.161 nan 8.370 nan 0.000 0.507 138 T N 0.400 114.892 114.554 -0.103 0.000 2.897 138 T HA -0.063 4.288 4.350 0.001 0.000 0.271 138 T C 1.748 176.320 174.700 -0.213 0.000 1.084 138 T CA 1.230 63.248 62.100 -0.137 0.000 1.123 138 T CB -0.059 68.750 68.868 -0.099 0.000 0.865 138 T HN 0.370 nan 8.240 nan 0.000 0.496 139 A N 1.255 123.920 122.820 -0.258 0.000 2.119 139 A HA 0.586 4.907 4.320 0.001 0.000 0.217 139 A C 2.430 179.781 177.584 -0.388 0.000 1.153 139 A CA 0.902 52.710 52.037 -0.382 0.000 0.692 139 A CB -0.742 17.815 19.000 -0.739 0.000 0.799 139 A HN 0.661 nan 8.150 nan 0.000 0.458 140 A N -1.162 121.396 122.820 -0.437 0.000 2.278 140 A HA 0.216 4.537 4.320 0.001 0.000 0.212 140 A C 1.715 179.027 177.584 -0.453 0.000 1.213 140 A CA 0.738 52.358 52.037 -0.695 0.000 0.840 140 A CB -0.268 17.936 19.000 -1.325 0.000 0.866 140 A HN 0.531 nan 8.150 nan 0.000 0.489 141 Q N -0.036 119.555 119.800 -0.348 0.000 2.020 141 Q HA -0.087 4.253 4.340 0.001 0.000 0.202 141 Q C 1.719 177.576 176.000 -0.239 0.000 0.982 141 Q CA 1.898 57.555 55.803 -0.243 0.000 0.838 141 Q CB -0.310 28.314 28.738 -0.191 0.000 0.899 141 Q HN 0.743 nan 8.270 nan 0.000 0.423 142 I N -0.283 120.092 120.570 -0.325 0.000 2.208 142 I HA -0.335 3.836 4.170 0.001 0.000 0.245 142 I C 2.198 178.179 176.117 -0.227 0.000 1.097 142 I CA 1.034 62.166 61.300 -0.280 0.000 1.363 142 I CB -0.228 37.539 38.000 -0.387 0.000 1.051 142 I HN 0.145 nan 8.210 nan 0.000 0.413 143 S N -0.095 115.435 115.700 -0.283 0.000 2.368 143 S HA -0.241 4.229 4.470 0.001 0.000 0.225 143 S C 1.972 176.466 174.600 -0.178 0.000 1.030 143 S CA 1.458 59.554 58.200 -0.172 0.000 0.999 143 S CB -0.265 62.892 63.200 -0.072 0.000 0.844 143 S HN 0.477 nan 8.310 nan 0.000 0.459 144 E N 1.057 121.160 120.200 -0.161 0.000 2.051 144 E HA -0.279 4.071 4.350 0.001 0.000 0.192 144 E C 2.181 178.770 176.600 -0.018 0.000 0.991 144 E CA 1.572 57.934 56.400 -0.063 0.000 0.799 144 E CB -0.170 29.503 29.700 -0.045 0.000 0.748 144 E HN 0.654 nan 8.360 nan 0.000 0.449 145 Q N 0.913 120.684 119.800 -0.047 0.000 2.224 145 Q HA -0.153 4.188 4.340 0.001 0.000 0.203 145 Q C 1.989 177.977 176.000 -0.019 0.000 0.970 145 Q CA 1.773 57.563 55.803 -0.022 0.000 0.865 145 Q CB -0.152 28.561 28.738 -0.041 0.000 0.922 145 Q HN 0.093 nan 8.270 nan 0.000 0.445 146 K N 0.107 120.477 120.400 -0.051 0.000 2.031 146 K HA -0.026 4.295 4.320 0.001 0.000 0.205 146 K C 1.746 178.318 176.600 -0.047 0.000 1.049 146 K CA 1.500 57.757 56.287 -0.050 0.000 0.939 146 K CB -0.042 32.415 32.500 -0.071 0.000 0.717 146 K HN 0.282 nan 8.250 nan 0.000 0.438 147 S N 1.074 116.720 115.700 -0.090 0.000 2.489 147 S HA 0.012 4.482 4.470 0.001 0.000 0.228 147 S C 1.274 175.966 174.600 0.153 0.000 0.995 147 S CA 0.545 58.691 58.200 -0.089 0.000 0.934 147 S CB -0.110 62.789 63.200 -0.502 0.000 0.771 147 S HN 0.335 nan 8.310 nan 0.000 0.522 148 N N 1.777 120.572 118.700 0.158 0.000 2.305 148 N HA 0.014 4.754 4.740 0.001 0.000 0.179 148 N C 0.983 176.559 175.510 0.110 0.000 1.019 148 N CA 0.890 54.053 53.050 0.189 0.000 0.869 148 N CB -0.387 38.188 38.487 0.146 0.000 1.000 148 N HN 0.211 nan 8.380 nan 0.000 0.431 149 D N 0.821 121.261 120.400 0.067 0.000 2.178 149 D HA -0.019 4.621 4.640 0.001 0.000 0.201 149 D C 1.292 177.623 176.300 0.052 0.000 0.980 149 D CA 0.690 54.718 54.000 0.046 0.000 0.842 149 D CB -0.151 40.664 40.800 0.024 0.000 0.948 149 D HN 0.226 nan 8.370 nan 0.000 0.472 150 A N -0.243 122.615 122.820 0.062 0.000 2.238 150 A HA 0.143 4.464 4.320 0.001 0.000 0.208 150 A C 1.309 178.960 177.584 0.111 0.000 1.177 150 A CA 0.932 53.012 52.037 0.072 0.000 0.804 150 A CB -0.183 18.848 19.000 0.052 0.000 0.823 150 A HN 0.032 nan 8.150 nan 0.000 0.482 151 S N -0.739 115.031 115.700 0.118 0.000 3.319 151 S HA -0.245 4.225 4.470 0.001 0.000 0.319 151 S C 1.121 175.809 174.600 0.148 0.000 1.236 151 S CA 1.239 59.505 58.200 0.111 0.000 0.964 151 S CB -1.349 61.883 63.200 0.053 0.000 1.040 151 S HN 0.712 nan 8.310 nan 0.000 0.620 152 E N 0.023 120.376 120.200 0.256 0.000 2.331 152 E HA -0.143 4.208 4.350 0.001 0.000 0.199 152 E C 2.213 179.090 176.600 0.461 0.000 1.008 152 E CA 1.041 57.668 56.400 0.378 0.000 0.843 152 E CB -0.540 29.342 29.700 0.304 0.000 0.761 152 E HN 0.829 nan 8.360 nan 0.000 0.507 153 A N 0.968 124.059 122.820 0.452 0.000 1.972 153 A HA -0.219 4.101 4.320 0.001 0.000 0.219 153 A C 2.037 179.673 177.584 0.088 0.000 1.169 153 A CA 1.539 53.725 52.037 0.250 0.000 0.635 153 A CB -0.311 18.652 19.000 -0.063 0.000 0.810 153 A HN 0.127 nan 8.150 nan 0.000 0.446 154 E N -0.221 119.966 120.200 -0.023 0.000 2.048 154 E HA -0.250 4.101 4.350 0.001 0.000 0.202 154 E C 1.707 178.232 176.600 -0.126 0.000 1.021 154 E CA 2.211 58.519 56.400 -0.155 0.000 0.825 154 E CB -0.376 29.130 29.700 -0.325 0.000 0.756 154 E HN 0.847 nan 8.360 nan 0.000 0.454 155 H N -0.736 118.415 119.070 0.135 0.000 2.387 155 H HA -0.061 4.496 4.556 0.001 0.000 0.299 155 H C 2.066 177.508 175.328 0.189 0.000 1.090 155 H CA 1.297 57.431 56.048 0.143 0.000 1.332 155 H CB 0.066 29.912 29.762 0.139 0.000 1.386 155 H HN 0.096 nan 8.280 nan 0.000 0.516 156 Q N 0.594 120.598 119.800 0.340 0.000 2.119 156 Q HA -0.114 4.227 4.340 0.001 0.000 0.201 156 Q C 2.313 178.451 176.000 0.231 0.000 0.972 156 Q CA 1.008 57.020 55.803 0.348 0.000 0.847 156 Q CB -0.220 28.781 28.738 0.439 0.000 0.903 156 Q HN 0.484 nan 8.270 nan 0.000 0.433 157 R N 0.322 120.888 120.500 0.108 0.000 2.073 157 R HA -0.092 4.249 4.340 0.001 0.000 0.234 157 R C 2.143 178.426 176.300 -0.029 0.000 1.134 157 R CA 1.263 57.365 56.100 0.003 0.000 0.952 157 R CB -0.183 30.089 30.300 -0.047 0.000 0.850 157 R HN 0.211 nan 8.270 nan 0.000 0.433 158 A N 0.328 123.163 122.820 0.025 0.000 1.892 158 A HA -0.261 4.060 4.320 0.001 0.000 0.218 158 A C 2.058 179.658 177.584 0.026 0.000 1.188 158 A CA 1.642 53.689 52.037 0.017 0.000 0.631 158 A CB -1.043 18.004 19.000 0.078 0.000 0.822 158 A HN 0.660 nan 8.150 nan 0.000 0.447 159 Y N 0.511 120.825 120.300 0.023 0.000 2.145 159 Y HA -0.145 4.405 4.550 0.001 0.000 0.286 159 Y C 1.915 177.814 175.900 -0.002 0.000 1.145 159 Y CA 1.925 60.036 58.100 0.019 0.000 1.148 159 Y CB -0.351 38.116 38.460 0.012 0.000 0.981 159 Y HN 0.204 nan 8.280 nan 0.000 0.507 160 L N -0.173 120.921 121.223 -0.215 0.000 2.141 160 L HA -0.152 4.189 4.340 0.001 0.000 0.209 160 L C 2.305 179.003 176.870 -0.287 0.000 1.094 160 L CA 1.680 56.376 54.840 -0.239 0.000 0.763 160 L CB -0.419 41.647 42.059 0.012 0.000 0.908 160 L HN 0.266 nan 8.230 nan 0.000 0.437 161 E N -0.491 119.454 120.200 -0.424 0.000 2.075 161 E HA -0.114 4.236 4.350 0.001 0.000 0.190 161 E C 1.383 177.788 176.600 -0.325 0.000 0.969 161 E CA 0.897 56.895 56.400 -0.669 0.000 0.815 161 E CB 0.280 29.564 29.700 -0.693 0.000 0.776 161 E HN 0.468 nan 8.360 nan 0.000 0.457 162 D N -0.266 120.011 120.400 -0.204 0.000 2.454 162 D HA -0.028 4.612 4.640 0.001 0.000 0.247 162 D C 1.980 178.241 176.300 -0.065 0.000 1.143 162 D CA 1.079 55.017 54.000 -0.103 0.000 0.972 162 D CB -0.978 39.787 40.800 -0.059 0.000 1.070 162 D HN -0.042 nan 8.370 nan 0.000 0.433 163 T N 1.297 115.826 114.554 -0.041 0.000 2.570 163 T HA -0.254 4.096 4.350 0.001 0.000 0.266 163 T C 2.180 176.901 174.700 0.035 0.000 1.071 163 T CA 1.774 63.915 62.100 0.069 0.000 1.172 163 T CB -1.026 67.938 68.868 0.160 0.000 0.864 163 T HN 0.262 nan 8.240 nan 0.000 0.421 164 c N 1.242 119.623 118.600 -0.365 0.000 2.385 164 c HA -0.114 4.457 4.570 0.001 0.000 0.275 164 c C 2.844 176.945 174.090 0.017 0.000 1.207 164 c CA 1.061 57.227 56.329 -0.271 0.000 1.760 164 c CB -1.358 40.795 42.510 -0.595 0.000 2.051 164 c HN 0.440 nan 8.230 nan 0.000 0.467 165 V N 0.663 120.575 119.914 -0.002 0.000 2.307 165 V HA -0.202 3.919 4.120 0.001 0.000 0.245 165 V C 2.443 178.578 176.094 0.069 0.000 1.045 165 V CA 2.366 64.696 62.300 0.051 0.000 1.024 165 V CB -0.917 30.975 31.823 0.115 0.000 0.651 165 V HN 0.674 nan 8.190 nan 0.000 0.449 166 E N -0.659 119.575 120.200 0.057 0.000 2.013 166 E HA -0.302 4.049 4.350 0.001 0.000 0.202 166 E C 2.048 178.585 176.600 -0.104 0.000 1.018 166 E CA 2.380 58.767 56.400 -0.023 0.000 0.834 166 E CB -0.317 29.292 29.700 -0.152 0.000 0.770 166 E HN 0.666 nan 8.360 nan 0.000 0.459 167 W N 0.655 121.891 121.300 -0.107 0.000 2.364 167 W HA -0.162 4.498 4.660 0.001 0.000 0.281 167 W C 2.278 178.571 176.519 -0.377 0.000 1.219 167 W CA 0.570 57.719 57.345 -0.327 0.000 1.220 167 W CB -0.382 28.936 29.460 -0.236 0.000 1.127 167 W HN 0.303 nan 8.180 nan 0.000 0.556 168 L N -0.198 121.085 121.223 0.100 0.000 2.083 168 L HA -0.205 4.136 4.340 0.001 0.000 0.209 168 L C 2.008 178.813 176.870 -0.108 0.000 1.083 168 L CA 2.149 57.030 54.840 0.068 0.000 0.752 168 L CB -1.148 40.891 42.059 -0.033 0.000 0.899 168 L HN 0.074 nan 8.230 nan 0.000 0.433 169 H N -0.500 118.523 119.070 -0.078 0.000 2.333 169 H HA -0.067 4.490 4.556 0.001 0.000 0.302 169 H C 2.158 177.378 175.328 -0.180 0.000 1.075 169 H CA 1.792 57.760 56.048 -0.133 0.000 1.348 169 H CB 0.023 29.699 29.762 -0.143 0.000 1.393 169 H HN 0.278 nan 8.280 nan 0.000 0.509 170 K N 0.145 120.454 120.400 -0.153 0.000 2.074 170 K HA -0.214 4.107 4.320 0.001 0.000 0.209 170 K C 1.773 178.299 176.600 -0.122 0.000 1.048 170 K CA 1.707 57.853 56.287 -0.234 0.000 0.926 170 K CB -0.214 32.005 32.500 -0.469 0.000 0.713 170 K HN 0.304 nan 8.250 nan 0.000 0.444 171 Y N 0.994 121.308 120.300 0.022 0.000 2.163 171 Y HA -0.114 4.436 4.550 0.001 0.000 0.288 171 Y C 2.103 177.795 175.900 -0.347 0.000 1.136 171 Y CA 0.691 58.744 58.100 -0.079 0.000 1.147 171 Y CB -0.712 37.685 38.460 -0.106 0.000 0.987 171 Y HN -0.033 nan 8.280 nan 0.000 0.509 172 L N -0.373 120.774 121.223 -0.127 0.000 2.261 172 L HA -0.198 4.142 4.340 0.001 0.000 0.216 172 L C 2.370 179.103 176.870 -0.229 0.000 1.114 172 L CA 1.054 55.752 54.840 -0.238 0.000 0.777 172 L CB -0.259 41.666 42.059 -0.224 0.000 0.910 172 L HN 0.253 nan 8.230 nan 0.000 0.440 173 E N 0.515 120.622 120.200 -0.155 0.000 2.021 173 E HA -0.129 4.221 4.350 0.001 0.000 0.191 173 E C 2.024 178.545 176.600 -0.132 0.000 0.971 173 E CA 0.732 57.060 56.400 -0.120 0.000 0.825 173 E CB -0.094 29.558 29.700 -0.081 0.000 0.788 173 E HN 0.329 nan 8.360 nan 0.000 0.460 174 K N -0.307 120.056 120.400 -0.061 0.000 2.259 174 K HA -0.188 4.133 4.320 0.001 0.000 0.206 174 K C 1.500 178.056 176.600 -0.074 0.000 1.044 174 K CA 1.354 57.667 56.287 0.042 0.000 0.931 174 K CB -0.197 32.465 32.500 0.270 0.000 0.726 174 K HN 0.132 nan 8.250 nan 0.000 0.467 175 G N 0.558 109.050 108.800 -0.513 0.000 3.993 175 G HA2 0.031 3.992 3.960 0.001 0.000 0.294 175 G HA3 0.031 3.992 3.960 0.001 0.000 0.294 175 G C 0.680 175.264 174.900 -0.527 0.000 1.043 175 G CA -0.444 44.127 45.100 -0.881 0.000 0.839 175 G HN 0.085 nan 8.290 nan 0.000 0.516 176 K N 0.892 121.119 120.400 -0.288 0.000 2.044 176 K HA -0.191 4.129 4.320 0.001 0.000 0.210 176 K C 1.977 178.516 176.600 -0.103 0.000 1.049 176 K CA 1.899 58.085 56.287 -0.167 0.000 0.927 176 K CB 0.046 32.483 32.500 -0.104 0.000 0.713 176 K HN 0.201 nan 8.250 nan 0.000 0.443 177 E N -0.135 120.013 120.200 -0.086 0.000 2.273 177 E HA -0.185 4.166 4.350 0.001 0.000 0.198 177 E C 1.788 178.351 176.600 -0.062 0.000 1.002 177 E CA 1.905 58.270 56.400 -0.058 0.000 0.828 177 E CB -0.169 29.507 29.700 -0.040 0.000 0.747 177 E HN 0.707 nan 8.360 nan 0.000 0.491 178 T N -2.820 111.688 114.554 -0.078 0.000 3.238 178 T HA 0.066 4.417 4.350 0.001 0.000 0.242 178 T C 1.605 176.277 174.700 -0.047 0.000 0.980 178 T CA -0.217 61.851 62.100 -0.053 0.000 1.235 178 T CB -0.470 68.388 68.868 -0.017 0.000 1.069 178 T HN -0.053 nan 8.240 nan 0.000 0.407 179 L N 1.912 123.063 121.223 -0.121 0.000 1.991 179 L HA 0.057 4.398 4.340 0.001 0.000 0.221 179 L C 2.364 179.325 176.870 0.151 0.000 1.079 179 L CA 1.737 56.566 54.840 -0.018 0.000 0.778 179 L CB -1.310 40.653 42.059 -0.159 0.000 0.893 179 L HN 0.379 nan 8.230 nan 0.000 0.437 180 L N -1.290 119.989 121.223 0.093 0.000 2.693 180 L HA -0.018 4.323 4.340 0.001 0.000 0.242 180 L C 0.157 177.144 176.870 0.195 0.000 1.157 180 L CA -0.247 54.688 54.840 0.159 0.000 0.929 180 L CB -0.876 41.216 42.059 0.055 0.000 1.103 180 L HN 0.266 nan 8.230 nan 0.000 0.430 181 H N 0.570 119.707 119.070 0.111 0.000 2.467 181 H HA 0.438 4.995 4.556 0.001 0.000 0.326 181 H C -0.623 174.832 175.328 0.211 0.000 1.094 181 H CA -0.548 55.569 56.048 0.114 0.000 1.253 181 H CB 0.910 30.705 29.762 0.055 0.000 1.439 181 H HN -0.027 nan 8.280 nan 0.000 0.479 182 L N 4.608 125.592 121.223 -0.398 0.000 2.257 182 L HA 0.236 4.577 4.340 0.001 0.000 0.290 182 L C -0.089 176.584 176.870 -0.329 0.000 1.044 182 L CA -0.514 54.222 54.840 -0.173 0.000 0.810 182 L CB 0.955 42.981 42.059 -0.054 0.000 1.193 182 L HN 0.657 nan 8.230 nan 0.000 0.425 183 E N 6.966 127.201 120.200 0.058 0.000 2.070 183 E HA 0.292 4.643 4.350 0.001 0.000 0.261 183 E C -2.370 174.385 176.600 0.257 0.000 0.926 183 E CA -2.245 54.254 56.400 0.164 0.000 0.760 183 E CB 0.880 30.758 29.700 0.296 0.000 1.133 183 E HN 0.186 nan 8.360 nan 0.000 0.420 184 P HA 0.114 nan 4.420 nan 0.000 0.269 184 P C -2.532 174.813 177.300 0.074 0.000 1.215 184 P CA -1.286 61.900 63.100 0.143 0.000 0.780 184 P CB 0.289 32.075 31.700 0.143 0.000 0.898 185 P HA 0.241 nan 4.420 nan 0.000 0.278 185 P C -0.723 176.634 177.300 0.096 0.000 1.238 185 P CA -0.282 62.852 63.100 0.057 0.000 0.794 185 P CB 0.611 32.194 31.700 -0.195 0.000 0.955 186 K N 1.469 121.969 120.400 0.167 0.000 2.248 186 K HA 0.444 4.764 4.320 0.001 0.000 0.281 186 K C 0.193 176.938 176.600 0.240 0.000 1.054 186 K CA -0.014 56.370 56.287 0.162 0.000 0.903 186 K CB 0.304 32.889 32.500 0.141 0.000 1.077 186 K HN 0.448 nan 8.250 nan 0.000 0.474 187 T N 0.927 115.615 114.554 0.223 0.000 2.908 187 T HA 0.691 5.041 4.350 0.001 0.000 0.290 187 T C -0.667 174.258 174.700 0.374 0.000 1.034 187 T CA -1.023 61.240 62.100 0.272 0.000 1.010 187 T CB 1.361 70.291 68.868 0.105 0.000 1.068 187 T HN 0.743 nan 8.240 nan 0.000 0.481 188 H N -1.407 117.769 119.070 0.177 0.000 3.060 188 H HA 0.490 5.047 4.556 0.001 0.000 0.330 188 H C -2.132 173.368 175.328 0.286 0.000 1.305 188 H CA -0.977 55.181 56.048 0.183 0.000 1.209 188 H CB 0.573 30.420 29.762 0.141 0.000 1.913 188 H HN 0.528 nan 8.280 nan 0.000 0.534 189 V N 2.573 122.663 119.914 0.294 0.000 2.347 189 V HA 0.351 4.471 4.120 0.001 0.000 0.280 189 V C 0.579 176.897 176.094 0.373 0.000 1.021 189 V CA -0.294 62.195 62.300 0.314 0.000 0.847 189 V CB 1.114 33.181 31.823 0.408 0.000 0.990 189 V HN 0.963 nan 8.190 nan 0.000 0.444 190 T N 1.160 115.869 114.554 0.257 0.000 2.922 190 T HA 0.434 4.785 4.350 0.001 0.000 0.285 190 T C -0.413 174.066 174.700 -0.368 0.000 1.005 190 T CA -0.584 61.592 62.100 0.127 0.000 1.061 190 T CB 1.537 70.576 68.868 0.285 0.000 1.007 190 T HN 0.677 nan 8.240 nan 0.000 0.502 191 H N 1.637 120.403 119.070 -0.506 0.000 2.539 191 H HA 0.257 4.814 4.556 0.001 0.000 0.332 191 H C -0.986 173.968 175.328 -0.624 0.000 1.031 191 H CA -0.599 55.009 56.048 -0.733 0.000 1.206 191 H CB 0.624 30.040 29.762 -0.577 0.000 1.446 191 H HN 0.721 nan 8.280 nan 0.000 0.496 192 H N 6.248 125.051 119.070 -0.446 0.000 2.866 192 H HA 0.216 4.772 4.556 0.001 0.000 0.287 192 H C -2.571 172.559 175.328 -0.330 0.000 1.106 192 H CA -2.102 53.799 56.048 -0.246 0.000 1.396 192 H CB 1.249 30.902 29.762 -0.182 0.000 1.469 192 H HN 0.507 nan 8.280 nan 0.000 0.500 193 P HA 0.057 nan 4.420 nan 0.000 0.265 193 P C 0.748 178.012 177.300 -0.059 0.000 1.193 193 P CA 0.096 63.143 63.100 -0.088 0.000 0.765 193 P CB 1.595 33.329 31.700 0.056 0.000 0.823 194 I N 1.414 121.935 120.570 -0.081 0.000 2.731 194 I HA -0.086 4.084 4.170 0.001 0.000 0.235 194 I C 1.867 177.971 176.117 -0.021 0.000 1.064 194 I CA 1.121 62.386 61.300 -0.058 0.000 1.439 194 I CB -0.341 37.610 38.000 -0.081 0.000 1.255 194 I HN 0.462 nan 8.210 nan 0.000 0.446 195 S N -0.409 115.288 115.700 -0.005 0.000 4.225 195 S HA 0.245 4.715 4.470 0.001 0.000 0.215 195 S C 0.543 175.175 174.600 0.054 0.000 1.051 195 S CA -0.432 57.787 58.200 0.033 0.000 1.729 195 S CB 0.281 63.511 63.200 0.050 0.000 0.892 195 S HN 0.192 nan 8.310 nan 0.000 0.720 196 D N -0.114 120.359 120.400 0.121 0.000 2.388 196 D HA 0.167 4.807 4.640 0.001 0.000 0.208 196 D C 1.018 177.295 176.300 -0.039 0.000 1.035 196 D CA 0.775 54.806 54.000 0.052 0.000 0.875 196 D CB -0.073 40.760 40.800 0.055 0.000 0.984 196 D HN 0.550 nan 8.370 nan 0.000 0.508 197 H N 0.348 119.407 119.070 -0.019 0.000 2.750 197 H HA 0.323 4.880 4.556 0.001 0.000 0.263 197 H C 0.077 175.376 175.328 -0.049 0.000 0.964 197 H CA 0.239 56.272 56.048 -0.025 0.000 1.205 197 H CB 0.986 30.734 29.762 -0.024 0.000 1.454 197 H HN 0.025 nan 8.280 nan 0.000 0.503 198 E N 0.269 120.499 120.200 0.050 0.000 2.266 198 E HA 0.730 5.081 4.350 0.001 0.000 0.268 198 E C -1.077 175.451 176.600 -0.120 0.000 0.879 198 E CA -1.079 55.289 56.400 -0.053 0.000 0.762 198 E CB 2.817 32.477 29.700 -0.066 0.000 1.199 198 E HN 0.167 nan 8.360 nan 0.000 0.422 199 A N 1.860 124.542 122.820 -0.230 0.000 2.408 199 A HA 0.458 4.779 4.320 0.001 0.000 0.295 199 A C -0.528 176.740 177.584 -0.526 0.000 1.040 199 A CA -0.694 51.106 52.037 -0.395 0.000 0.707 199 A CB 1.510 20.203 19.000 -0.510 0.000 1.235 199 A HN 0.443 nan 8.150 nan 0.000 0.418 200 T N 3.066 117.338 114.554 -0.469 0.000 2.814 200 T HA 0.400 4.751 4.350 0.001 0.000 0.297 200 T C -0.022 174.323 174.700 -0.592 0.000 0.956 200 T CA 0.450 62.287 62.100 -0.438 0.000 1.123 200 T CB -0.123 68.610 68.868 -0.224 0.000 0.902 200 T HN 0.418 nan 8.240 nan 0.000 0.528 201 L N 4.321 125.169 121.223 -0.624 0.000 2.277 201 L HA 0.483 4.824 4.340 0.001 0.000 0.284 201 L C 0.428 177.137 176.870 -0.268 0.000 1.028 201 L CA -0.684 53.807 54.840 -0.582 0.000 0.835 201 L CB 0.902 42.460 42.059 -0.835 0.000 1.215 201 L HN 0.459 nan 8.230 nan 0.000 0.425 202 R N 2.704 123.149 120.500 -0.093 0.000 2.346 202 R HA 0.401 4.741 4.340 0.001 0.000 0.311 202 R C -1.008 175.366 176.300 0.123 0.000 0.983 202 R CA -0.301 55.786 56.100 -0.023 0.000 0.880 202 R CB 1.426 31.601 30.300 -0.208 0.000 1.100 202 R HN 0.623 nan 8.270 nan 0.000 0.453 203 c N 6.839 125.537 118.600 0.163 0.000 2.255 203 c HA 0.551 5.122 4.570 0.001 0.000 0.326 203 c C -1.064 172.974 174.090 -0.086 0.000 1.258 203 c CA -0.655 55.693 56.329 0.032 0.000 1.676 203 c CB -0.755 41.648 42.510 -0.177 0.000 2.314 203 c HN 0.884 nan 8.230 nan 0.000 0.509 204 W N 3.904 125.148 121.300 -0.094 0.000 2.512 204 W HA 0.634 5.294 4.660 0.001 0.000 0.335 204 W C -0.042 176.493 176.519 0.026 0.000 1.088 204 W CA -0.499 56.830 57.345 -0.027 0.000 1.236 204 W CB 1.352 30.663 29.460 -0.248 0.000 1.307 204 W HN 0.845 nan 8.180 nan 0.000 0.567 205 A N 3.664 126.727 122.820 0.405 0.000 2.457 205 A HA 0.771 5.091 4.320 0.001 0.000 0.283 205 A C -1.492 176.406 177.584 0.522 0.000 1.166 205 A CA -0.555 51.644 52.037 0.269 0.000 0.740 205 A CB 0.291 19.270 19.000 -0.034 0.000 1.181 205 A HN 0.650 nan 8.150 nan 0.000 0.446 206 L N 1.194 122.703 121.223 0.475 0.000 2.341 206 L HA 0.754 5.094 4.340 0.001 0.000 0.267 206 L C 1.220 178.314 176.870 0.374 0.000 1.009 206 L CA -0.434 54.671 54.840 0.441 0.000 0.819 206 L CB 1.948 44.203 42.059 0.327 0.000 1.323 206 L HN 1.188 nan 8.230 nan 0.000 0.425 207 G N 1.873 110.815 108.800 0.236 0.000 2.366 207 G HA2 -0.294 3.666 3.960 0.001 0.000 0.299 207 G HA3 -0.294 3.666 3.960 0.001 0.000 0.299 207 G C -0.405 174.617 174.900 0.204 0.000 1.020 207 G CA 0.605 45.791 45.100 0.142 0.000 1.026 207 G HN 0.521 nan 8.290 nan 0.000 0.512 208 F N -1.663 118.371 119.950 0.139 0.000 2.483 208 F HA 0.894 5.422 4.527 0.001 0.000 0.329 208 F C -0.330 175.677 175.800 0.345 0.000 1.064 208 F CA -3.125 54.928 58.000 0.088 0.000 0.986 208 F CB 1.362 40.193 39.000 -0.282 0.000 1.218 208 F HN 0.213 nan 8.300 nan 0.000 0.484 209 Y N 2.482 123.009 120.300 0.378 0.000 2.480 209 Y HA 0.485 5.035 4.550 0.001 0.000 0.329 209 Y C -2.944 173.206 175.900 0.417 0.000 1.127 209 Y CA -2.443 55.895 58.100 0.396 0.000 1.037 209 Y CB 2.148 40.788 38.460 0.300 0.000 1.320 209 Y HN 0.560 nan 8.280 nan 0.000 0.446 210 P HA 0.148 nan 4.420 nan 0.000 0.282 210 P C -0.037 177.131 177.300 -0.219 0.000 1.286 210 P CA 0.669 63.310 63.100 -0.765 0.000 0.777 210 P CB 0.803 32.141 31.700 -0.603 0.000 1.184 211 A N -0.932 121.529 122.820 -0.598 0.000 1.968 211 A HA -0.104 4.217 4.320 0.001 0.000 0.217 211 A C 1.186 178.726 177.584 -0.074 0.000 1.169 211 A CA 1.006 52.625 52.037 -0.697 0.000 0.638 211 A CB -1.144 17.068 19.000 -1.313 0.000 0.812 211 A HN 0.577 nan 8.150 nan 0.000 0.446 212 E N 0.134 120.277 120.200 -0.095 0.000 2.498 212 E HA 0.337 4.687 4.350 0.001 0.000 0.252 212 E C -0.543 176.112 176.600 0.092 0.000 1.025 212 E CA 0.489 56.870 56.400 -0.032 0.000 0.938 212 E CB -0.221 29.415 29.700 -0.106 0.000 0.947 212 E HN 0.433 nan 8.360 nan 0.000 0.478 213 I N 2.915 123.525 120.570 0.068 0.000 3.093 213 I HA 0.435 4.605 4.170 0.001 0.000 0.308 213 I C -1.288 174.803 176.117 -0.044 0.000 1.303 213 I CA -0.451 60.857 61.300 0.013 0.000 0.975 213 I CB 2.337 40.221 38.000 -0.193 0.000 1.286 213 I HN 0.434 nan 8.210 nan 0.000 0.459 214 T N 5.540 120.052 114.554 -0.071 0.000 2.921 214 T HA 0.593 4.944 4.350 0.001 0.000 0.297 214 T C -1.084 173.573 174.700 -0.072 0.000 1.013 214 T CA -0.461 61.604 62.100 -0.059 0.000 0.990 214 T CB 1.489 70.330 68.868 -0.045 0.000 1.023 214 T HN 0.288 nan 8.240 nan 0.000 0.447 215 L N 2.472 123.658 121.223 -0.060 0.000 2.386 215 L HA 0.815 5.155 4.340 0.001 0.000 0.271 215 L C -0.315 176.532 176.870 -0.039 0.000 0.993 215 L CA -0.764 54.034 54.840 -0.070 0.000 0.819 215 L CB 2.426 44.445 42.059 -0.067 0.000 1.294 215 L HN 0.626 nan 8.230 nan 0.000 0.414 216 T N -0.020 114.498 114.554 -0.060 0.000 2.932 216 T HA 0.429 4.780 4.350 0.001 0.000 0.318 216 T C -1.626 173.080 174.700 0.010 0.000 1.265 216 T CA -0.619 61.481 62.100 0.001 0.000 1.036 216 T CB 1.599 70.450 68.868 -0.028 0.000 1.209 216 T HN 0.366 nan 8.240 nan 0.000 0.484 217 W N 1.558 122.927 121.300 0.115 0.000 2.627 217 W HA 0.670 5.330 4.660 0.001 0.000 0.339 217 W C -0.141 176.443 176.519 0.109 0.000 1.058 217 W CA -0.499 56.951 57.345 0.174 0.000 1.223 217 W CB 1.542 31.100 29.460 0.163 0.000 1.389 217 W HN 0.426 nan 8.180 nan 0.000 0.541 218 Q N 2.108 122.182 119.800 0.458 0.000 2.295 218 Q HA 0.161 4.501 4.340 0.001 0.000 0.268 218 Q C -1.259 174.813 176.000 0.120 0.000 1.010 218 Q CA -1.025 54.896 55.803 0.196 0.000 0.856 218 Q CB 2.877 31.631 28.738 0.027 0.000 1.349 218 Q HN 0.461 nan 8.270 nan 0.000 0.412 219 Q N 2.683 122.410 119.800 -0.122 0.000 2.372 219 Q HA 0.141 4.481 4.340 0.001 0.000 0.259 219 Q C -0.542 175.326 176.000 -0.220 0.000 0.993 219 Q CA -0.080 55.456 55.803 -0.444 0.000 0.854 219 Q CB 0.855 29.029 28.738 -0.941 0.000 1.231 219 Q HN 0.625 nan 8.270 nan 0.000 0.462 220 D N 3.322 123.645 120.400 -0.129 0.000 2.412 220 D HA -0.269 4.371 4.640 0.001 0.000 0.191 220 D C 1.367 177.635 176.300 -0.053 0.000 1.019 220 D CA 2.582 56.548 54.000 -0.057 0.000 0.866 220 D CB -0.068 40.710 40.800 -0.037 0.000 0.966 220 D HN 0.828 nan 8.370 nan 0.000 0.459 221 G N -0.686 108.077 108.800 -0.063 0.000 2.848 221 G HA2 -0.064 3.896 3.960 0.001 0.000 0.208 221 G HA3 -0.064 3.896 3.960 0.001 0.000 0.208 221 G C 0.358 175.238 174.900 -0.033 0.000 1.152 221 G CA 0.055 45.133 45.100 -0.036 0.000 0.789 221 G HN 0.156 nan 8.290 nan 0.000 0.531 222 E N -1.061 119.110 120.200 -0.049 0.000 2.288 222 E HA 0.438 4.788 4.350 0.001 0.000 0.268 222 E C 0.894 177.481 176.600 -0.021 0.000 0.885 222 E CA -0.412 55.964 56.400 -0.039 0.000 0.767 222 E CB 1.950 31.612 29.700 -0.064 0.000 1.220 222 E HN 0.022 nan 8.360 nan 0.000 0.427 223 G N 1.800 110.602 108.800 0.005 0.000 2.425 223 G HA2 -0.123 3.838 3.960 0.001 0.000 0.213 223 G HA3 -0.123 3.838 3.960 0.001 0.000 0.213 223 G C 0.472 175.428 174.900 0.094 0.000 1.201 223 G CA 0.682 45.802 45.100 0.034 0.000 0.799 223 G HN 0.569 nan 8.290 nan 0.000 0.534 224 H N -0.847 118.222 119.070 -0.002 0.000 2.806 224 H HA 0.446 5.003 4.556 0.001 0.000 0.367 224 H C -0.216 175.121 175.328 0.016 0.000 1.136 224 H CA 0.060 56.114 56.048 0.009 0.000 1.178 224 H CB 2.148 31.915 29.762 0.009 0.000 1.718 224 H HN 0.051 nan 8.280 nan 0.000 0.540 225 T N 2.827 116.953 114.554 -0.713 0.000 3.393 225 T HA 0.097 4.447 4.350 0.001 0.000 0.231 225 T C 0.297 174.676 174.700 -0.534 0.000 0.983 225 T CA -0.110 61.740 62.100 -0.417 0.000 1.272 225 T CB 0.519 69.284 68.868 -0.170 0.000 1.214 225 T HN 0.668 nan 8.240 nan 0.000 0.368 226 Q N 0.938 120.440 119.800 -0.496 0.000 2.615 226 Q HA 0.501 4.841 4.340 0.001 0.000 0.298 226 Q C -2.223 173.701 176.000 -0.126 0.000 1.023 226 Q CA -0.719 54.946 55.803 -0.230 0.000 0.768 226 Q CB 1.207 29.875 28.738 -0.117 0.000 1.500 226 Q HN 0.059 nan 8.270 nan 0.000 0.441 227 D N 1.865 122.264 120.400 -0.002 0.000 2.274 227 D HA 0.300 4.940 4.640 0.001 0.000 0.239 227 D C -0.632 175.708 176.300 0.067 0.000 1.104 227 D CA -0.081 53.980 54.000 0.100 0.000 0.840 227 D CB 1.399 42.259 40.800 0.099 0.000 1.100 227 D HN 0.371 nan 8.370 nan 0.000 0.477 228 T N 1.860 116.481 114.554 0.111 0.000 2.799 228 T HA 0.025 4.375 4.350 0.001 0.000 0.296 228 T C 0.619 175.383 174.700 0.107 0.000 0.947 228 T CA -0.189 61.985 62.100 0.123 0.000 1.141 228 T CB 0.512 69.507 68.868 0.212 0.000 0.891 228 T HN 0.269 nan 8.240 nan 0.000 0.533 229 E N 2.735 123.003 120.200 0.113 0.000 2.351 229 E HA 0.268 4.618 4.350 0.001 0.000 0.266 229 E C -0.888 175.802 176.600 0.151 0.000 1.031 229 E CA -0.545 55.938 56.400 0.138 0.000 0.911 229 E CB 0.322 30.146 29.700 0.207 0.000 0.986 229 E HN 0.357 nan 8.360 nan 0.000 0.446 230 L N 5.930 127.136 121.223 -0.028 0.000 2.385 230 L HA 0.401 4.741 4.340 0.001 0.000 0.273 230 L C -1.093 175.529 176.870 -0.414 0.000 0.990 230 L CA -0.883 53.848 54.840 -0.182 0.000 0.821 230 L CB 1.841 43.852 42.059 -0.080 0.000 1.279 230 L HN 0.416 nan 8.230 nan 0.000 0.412 231 V N 0.686 120.139 119.914 -0.768 0.000 2.834 231 V HA 0.632 4.752 4.120 0.001 0.000 0.313 231 V C 0.068 175.920 176.094 -0.403 0.000 1.060 231 V CA -0.910 60.961 62.300 -0.715 0.000 0.989 231 V CB 1.391 32.498 31.823 -1.193 0.000 1.041 231 V HN 0.722 nan 8.190 nan 0.000 0.459 232 E N 1.494 121.538 120.200 -0.261 0.000 2.376 232 E HA 0.156 4.506 4.350 0.001 0.000 0.266 232 E C 0.219 176.760 176.600 -0.099 0.000 1.009 232 E CA 0.162 56.475 56.400 -0.146 0.000 0.902 232 E CB 0.877 30.517 29.700 -0.100 0.000 0.972 232 E HN 0.836 nan 8.360 nan 0.000 0.439 233 T N 4.808 119.336 114.554 -0.044 0.000 2.849 233 T HA -0.008 4.343 4.350 0.001 0.000 0.289 233 T C 0.690 175.436 174.700 0.077 0.000 1.010 233 T CA 0.556 62.683 62.100 0.044 0.000 1.161 233 T CB 0.024 68.915 68.868 0.039 0.000 0.989 233 T HN 0.353 nan 8.240 nan 0.000 0.523 234 R N 3.848 124.430 120.500 0.138 0.000 2.888 234 R HA 0.676 5.016 4.340 0.001 0.000 0.266 234 R C -3.186 173.236 176.300 0.203 0.000 1.020 234 R CA -2.488 53.702 56.100 0.151 0.000 0.963 234 R CB 1.379 31.732 30.300 0.088 0.000 1.197 234 R HN 0.263 nan 8.270 nan 0.000 0.481 235 P HA 0.148 nan 4.420 nan 0.000 0.288 235 P C -0.287 176.927 177.300 -0.142 0.000 1.267 235 P CA -0.390 62.572 63.100 -0.231 0.000 0.815 235 P CB 1.823 33.390 31.700 -0.223 0.000 0.989 236 A N 2.318 125.014 122.820 -0.207 0.000 2.238 236 A HA 0.344 4.664 4.320 0.001 0.000 0.208 236 A C 1.645 179.174 177.584 -0.093 0.000 1.177 236 A CA 0.925 52.905 52.037 -0.095 0.000 0.804 236 A CB -1.350 17.601 19.000 -0.081 0.000 0.823 236 A HN 0.726 nan 8.150 nan 0.000 0.482 237 G N 0.433 109.152 108.800 -0.136 0.000 2.205 237 G HA2 -0.312 3.649 3.960 0.001 0.000 0.261 237 G HA3 -0.312 3.649 3.960 0.001 0.000 0.261 237 G C 0.262 175.107 174.900 -0.091 0.000 0.980 237 G CA 0.729 45.773 45.100 -0.094 0.000 0.632 237 G HN 0.938 nan 8.290 nan 0.000 0.533 238 D N -0.654 119.681 120.400 -0.107 0.000 2.670 238 D HA 0.452 5.092 4.640 0.001 0.000 0.255 238 D C 1.525 177.766 176.300 -0.098 0.000 1.286 238 D CA 0.247 54.199 54.000 -0.080 0.000 0.830 238 D CB -0.305 40.463 40.800 -0.053 0.000 1.065 238 D HN 1.489 nan 8.370 nan 0.000 0.486 239 G N 0.354 109.066 108.800 -0.146 0.000 2.253 239 G HA2 -0.309 3.652 3.960 0.001 0.000 0.251 239 G HA3 -0.309 3.652 3.960 0.001 0.000 0.251 239 G C 0.595 175.374 174.900 -0.203 0.000 0.998 239 G CA 0.709 45.727 45.100 -0.136 0.000 0.621 239 G HN 0.867 nan 8.290 nan 0.000 0.524 240 T N -1.532 112.867 114.554 -0.259 0.000 2.910 240 T HA 0.804 5.154 4.350 0.001 0.000 0.279 240 T C -0.070 174.226 174.700 -0.672 0.000 0.989 240 T CA -0.634 61.315 62.100 -0.252 0.000 0.968 240 T CB 2.048 70.881 68.868 -0.058 0.000 1.135 240 T HN 0.458 nan 8.240 nan 0.000 0.562 241 F N -0.009 119.721 119.950 -0.365 0.000 2.631 241 F HA 0.645 5.173 4.527 0.001 0.000 0.328 241 F C 0.118 175.510 175.800 -0.680 0.000 1.067 241 F CA -0.930 56.741 58.000 -0.547 0.000 0.969 241 F CB 2.163 40.733 39.000 -0.716 0.000 1.332 241 F HN 0.794 nan 8.300 nan 0.000 0.490 242 Q N 0.746 120.525 119.800 -0.035 0.000 2.462 242 Q HA 0.697 5.038 4.340 0.001 0.000 0.285 242 Q C -1.778 174.488 176.000 0.444 0.000 1.035 242 Q CA -1.310 54.709 55.803 0.359 0.000 0.799 242 Q CB 3.754 32.697 28.738 0.342 0.000 1.452 242 Q HN 0.649 nan 8.270 nan 0.000 0.404 243 K N 0.757 121.460 120.400 0.506 0.000 2.625 243 K HA 0.500 4.820 4.320 0.001 0.000 0.284 243 K C -1.997 174.731 176.600 0.212 0.000 0.984 243 K CA -0.533 55.893 56.287 0.232 0.000 0.865 243 K CB 2.061 34.685 32.500 0.207 0.000 1.468 243 K HN 0.855 nan 8.250 nan 0.000 0.407 244 W N 0.491 121.743 121.300 -0.081 0.000 3.137 244 W HA 0.792 5.453 4.660 0.001 0.000 0.324 244 W C -2.092 174.323 176.519 -0.174 0.000 1.253 244 W CA -1.050 56.139 57.345 -0.259 0.000 1.183 244 W CB 1.344 30.349 29.460 -0.758 0.000 1.424 244 W HN 0.701 nan 8.180 nan 0.000 0.566 245 A N 1.459 124.532 122.820 0.422 0.000 2.381 245 A HA 0.840 5.160 4.320 0.001 0.000 0.299 245 A C -1.286 176.633 177.584 0.557 0.000 1.049 245 A CA -0.425 51.880 52.037 0.446 0.000 0.715 245 A CB 1.203 20.369 19.000 0.277 0.000 1.222 245 A HN 1.292 nan 8.150 nan 0.000 0.428 246 A N 0.955 124.032 122.820 0.429 0.000 2.380 246 A HA 0.844 5.165 4.320 0.001 0.000 0.315 246 A C -0.921 176.613 177.584 -0.084 0.000 1.101 246 A CA -0.549 51.552 52.037 0.107 0.000 0.771 246 A CB 1.772 20.742 19.000 -0.049 0.000 1.287 246 A HN 2.096 nan 8.150 nan 0.000 0.436 247 V N 3.319 122.974 119.914 -0.432 0.000 2.498 247 V HA 0.406 4.527 4.120 0.001 0.000 0.283 247 V C -0.740 175.043 176.094 -0.518 0.000 1.015 247 V CA -0.430 61.589 62.300 -0.468 0.000 0.867 247 V CB 1.130 32.552 31.823 -0.668 0.000 1.025 247 V HN 0.825 nan 8.190 nan 0.000 0.441 248 V N 7.206 126.919 119.914 -0.336 0.000 2.617 248 V HA 0.282 4.403 4.120 0.001 0.000 0.304 248 V C 0.233 176.092 176.094 -0.393 0.000 1.040 248 V CA 0.703 62.805 62.300 -0.329 0.000 1.149 248 V CB 1.105 32.805 31.823 -0.205 0.000 0.914 248 V HN 0.698 nan 8.190 nan 0.000 0.487 249 V N 6.649 126.282 119.914 -0.468 0.000 2.932 249 V HA 0.412 4.532 4.120 0.001 0.000 0.307 249 V C -2.435 173.456 176.094 -0.339 0.000 1.147 249 V CA -1.610 60.376 62.300 -0.523 0.000 0.951 249 V CB 2.668 33.889 31.823 -1.002 0.000 1.031 249 V HN 0.752 nan 8.190 nan 0.000 0.426 250 P HA 0.138 nan 4.420 nan 0.000 0.267 250 P C -0.060 177.202 177.300 -0.065 0.000 1.200 250 P CA 0.181 63.232 63.100 -0.082 0.000 0.772 250 P CB 0.409 32.101 31.700 -0.013 0.000 0.855 251 S N 1.143 116.826 115.700 -0.029 0.000 2.572 251 S HA 0.304 4.774 4.470 0.001 0.000 0.267 251 S C 1.694 176.308 174.600 0.023 0.000 1.361 251 S CA 0.531 58.730 58.200 -0.002 0.000 1.009 251 S CB -0.797 62.397 63.200 -0.011 0.000 0.888 251 S HN 0.957 nan 8.310 nan 0.000 0.553 252 G N 0.718 109.551 108.800 0.054 0.000 2.205 252 G HA2 -0.306 3.655 3.960 0.001 0.000 0.269 252 G HA3 -0.306 3.655 3.960 0.001 0.000 0.269 252 G C 0.230 175.185 174.900 0.092 0.000 0.977 252 G CA 0.733 45.875 45.100 0.069 0.000 0.652 252 G HN 0.781 nan 8.290 nan 0.000 0.539 253 E N -0.655 119.604 120.200 0.098 0.000 2.660 253 E HA 0.220 4.570 4.350 0.001 0.000 0.216 253 E C 1.511 178.241 176.600 0.217 0.000 0.986 253 E CA 0.136 56.627 56.400 0.153 0.000 1.037 253 E CB 0.273 30.074 29.700 0.168 0.000 1.041 253 E HN 0.493 nan 8.360 nan 0.000 0.480 254 E N 1.164 121.457 120.200 0.155 0.000 2.097 254 E HA -0.261 4.089 4.350 0.001 0.000 0.196 254 E C 1.608 178.413 176.600 0.342 0.000 1.000 254 E CA 1.386 57.878 56.400 0.153 0.000 0.804 254 E CB -0.101 29.689 29.700 0.150 0.000 0.740 254 E HN 0.168 nan 8.360 nan 0.000 0.454 255 Q N 0.282 120.282 119.800 0.334 0.000 2.368 255 Q HA -0.097 4.244 4.340 0.001 0.000 0.210 255 Q C 1.763 177.913 176.000 0.250 0.000 0.982 255 Q CA 1.144 57.119 55.803 0.287 0.000 0.884 255 Q CB -0.178 28.675 28.738 0.191 0.000 0.933 255 Q HN 0.211 nan 8.270 nan 0.000 0.460 256 R N -0.881 119.780 120.500 0.268 0.000 2.193 256 R HA 0.008 4.348 4.340 0.001 0.000 0.213 256 R C -0.161 176.179 176.300 0.067 0.000 1.055 256 R CA 0.454 56.636 56.100 0.135 0.000 0.995 256 R CB 0.154 30.487 30.300 0.055 0.000 0.893 256 R HN 0.214 nan 8.270 nan 0.000 0.459 257 Y N 0.405 120.804 120.300 0.165 0.000 2.310 257 Y HA 0.237 4.787 4.550 0.001 0.000 0.326 257 Y C 0.679 176.853 175.900 0.456 0.000 1.151 257 Y CA -0.881 57.386 58.100 0.278 0.000 1.195 257 Y CB 1.472 40.003 38.460 0.120 0.000 1.210 257 Y HN -0.100 nan 8.280 nan 0.000 0.483 258 T N -0.962 113.947 114.554 0.593 0.000 2.900 258 T HA 0.543 4.894 4.350 0.001 0.000 0.295 258 T C -0.867 173.868 174.700 0.058 0.000 1.044 258 T CA -0.883 61.389 62.100 0.288 0.000 0.995 258 T CB 1.325 70.227 68.868 0.057 0.000 1.072 258 T HN 0.791 nan 8.240 nan 0.000 0.473 259 c N 2.372 120.673 118.600 -0.498 0.000 2.397 259 c HA 0.829 5.400 4.570 0.001 0.000 0.343 259 c C -1.067 172.706 174.090 -0.528 0.000 1.188 259 c CA -0.204 55.650 56.329 -0.792 0.000 1.992 259 c CB -0.293 41.501 42.510 -1.194 0.000 2.358 259 c HN 1.060 nan 8.230 nan 0.000 0.518 260 H N 1.871 120.754 119.070 -0.312 0.000 2.667 260 H HA 0.626 5.183 4.556 0.001 0.000 0.353 260 H C -0.806 174.424 175.328 -0.163 0.000 1.072 260 H CA -0.431 55.516 56.048 -0.169 0.000 1.214 260 H CB 1.624 31.325 29.762 -0.102 0.000 1.600 260 H HN 0.463 nan 8.280 nan 0.000 0.527 261 V N 3.607 123.496 119.914 -0.041 0.000 2.483 261 V HA 0.319 4.439 4.120 0.001 0.000 0.297 261 V C -0.525 175.550 176.094 -0.032 0.000 1.027 261 V CA -0.815 61.445 62.300 -0.067 0.000 0.855 261 V CB 1.632 33.394 31.823 -0.103 0.000 0.995 261 V HN 0.740 nan 8.190 nan 0.000 0.424 262 Q N 3.485 123.266 119.800 -0.031 0.000 2.368 262 Q HA 0.612 4.952 4.340 0.001 0.000 0.263 262 Q C -1.140 174.866 176.000 0.010 0.000 1.009 262 Q CA -0.494 55.301 55.803 -0.013 0.000 0.818 262 Q CB 2.020 30.745 28.738 -0.023 0.000 1.239 262 Q HN 0.840 nan 8.270 nan 0.000 0.464 263 H N 0.413 119.429 119.070 -0.090 0.000 2.966 263 H HA 0.069 4.625 4.556 0.001 0.000 0.347 263 H C 0.309 175.611 175.328 -0.045 0.000 1.048 263 H CA -0.324 55.670 56.048 -0.090 0.000 1.295 263 H CB 1.495 31.176 29.762 -0.135 0.000 1.744 263 H HN 0.719 nan 8.280 nan 0.000 0.513 264 E N 2.786 122.644 120.200 -0.571 0.000 2.108 264 E HA -0.213 4.137 4.350 0.001 0.000 0.203 264 E C 1.748 178.243 176.600 -0.176 0.000 1.022 264 E CA 1.995 58.182 56.400 -0.354 0.000 0.823 264 E CB -0.332 29.133 29.700 -0.392 0.000 0.744 264 E HN 0.896 nan 8.360 nan 0.000 0.456 265 G N 0.315 109.060 108.800 -0.092 0.000 2.470 265 G HA2 -0.138 3.823 3.960 0.001 0.000 0.220 265 G HA3 -0.138 3.823 3.960 0.001 0.000 0.220 265 G C 0.778 175.765 174.900 0.146 0.000 1.121 265 G CA 0.081 45.277 45.100 0.160 0.000 0.766 265 G HN 0.185 nan 8.290 nan 0.000 0.553 266 L N 2.441 123.760 121.223 0.159 0.000 2.397 266 L HA 0.196 4.537 4.340 0.001 0.000 0.263 266 L C -0.628 176.271 176.870 0.048 0.000 1.136 266 L CA -1.626 53.275 54.840 0.102 0.000 1.019 266 L CB 1.223 43.345 42.059 0.106 0.000 1.352 266 L HN 0.030 nan 8.230 nan 0.000 0.420 267 P HA -0.267 nan 4.420 nan 0.000 0.236 267 P C -0.067 177.240 177.300 0.013 0.000 1.136 267 P CA 1.703 64.816 63.100 0.022 0.000 0.948 267 P CB 0.165 31.880 31.700 0.025 0.000 0.766 268 E N -2.136 118.073 120.200 0.014 0.000 2.412 268 E HA 0.447 4.798 4.350 0.001 0.000 0.279 268 E C -3.042 173.564 176.600 0.010 0.000 0.984 268 E CA -2.735 53.670 56.400 0.008 0.000 0.788 268 E CB 0.907 30.611 29.700 0.007 0.000 1.277 268 E HN -0.133 nan 8.360 nan 0.000 0.455 269 P HA -0.055 nan 4.420 nan 0.000 0.258 269 P C -0.064 177.232 177.300 -0.007 0.000 1.172 269 P CA 0.044 63.148 63.100 0.007 0.000 0.762 269 P CB 0.408 32.121 31.700 0.021 0.000 0.764 270 V N 4.649 124.549 119.914 -0.023 0.000 2.686 270 V HA 0.288 4.409 4.120 0.001 0.000 0.295 270 V C 0.862 176.890 176.094 -0.110 0.000 1.057 270 V CA 0.240 62.511 62.300 -0.048 0.000 1.012 270 V CB 1.403 33.205 31.823 -0.036 0.000 1.006 270 V HN 0.573 nan 8.190 nan 0.000 0.477 271 T N 5.682 120.152 114.554 -0.141 0.000 2.841 271 T HA 0.612 4.962 4.350 0.001 0.000 0.285 271 T C -0.920 173.675 174.700 -0.176 0.000 0.991 271 T CA -0.415 61.526 62.100 -0.264 0.000 0.966 271 T CB 1.088 69.781 68.868 -0.292 0.000 0.962 271 T HN 0.198 nan 8.240 nan 0.000 0.438 272 L N 2.474 123.575 121.223 -0.203 0.000 2.323 272 L HA 0.654 4.994 4.340 0.001 0.000 0.265 272 L C 0.862 177.722 176.870 -0.016 0.000 1.012 272 L CA -0.610 54.183 54.840 -0.078 0.000 0.820 272 L CB 2.097 44.121 42.059 -0.058 0.000 1.334 272 L HN 0.703 nan 8.230 nan 0.000 0.427 273 R N -0.063 120.517 120.500 0.133 0.000 2.591 273 R HA 0.083 4.424 4.340 0.001 0.000 0.288 273 R C -0.873 175.695 176.300 0.447 0.000 0.947 273 R CA -0.184 56.072 56.100 0.259 0.000 1.085 273 R CB 1.185 31.585 30.300 0.167 0.000 1.618 273 R HN 0.561 nan 8.270 nan 0.000 0.524 274 W N 0.000 121.383 121.300 0.139 0.000 2.388 274 W HA 0.000 4.661 4.660 0.001 0.000 0.303 274 W CA 0.000 57.422 57.345 0.129 0.000 1.226 274 W CB 0.000 29.563 29.460 0.172 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535