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 3bn9_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQGIS SYLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFAVYYcQQ HGNLPYTFGD DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 I N 2.245 122.798 120.570 -0.028 0.000 2.598 2 I HA 0.040 4.206 4.170 -0.006 0.000 0.284 2 I C 0.405 176.521 176.117 -0.002 0.000 1.140 2 I CA -0.098 61.193 61.300 -0.015 0.000 1.420 2 I CB 0.466 38.451 38.000 -0.026 0.000 1.387 2 I HN 0.085 nan 8.210 nan 0.000 0.553 3 Q N 7.232 127.040 119.800 0.014 0.000 2.303 3 Q HA 0.456 4.792 4.340 -0.006 0.000 0.257 3 Q C -0.548 175.474 176.000 0.037 0.000 0.941 3 Q CA -0.411 55.409 55.803 0.028 0.000 0.931 3 Q CB 1.929 30.686 28.738 0.032 0.000 1.215 3 Q HN 0.480 nan 8.270 nan 0.000 0.437 4 M N 1.818 121.445 119.600 0.045 0.000 2.238 4 M HA 0.411 4.887 4.480 -0.006 0.000 0.350 4 M C -0.166 176.181 176.300 0.078 0.000 1.138 4 M CA -0.306 55.025 55.300 0.052 0.000 1.040 4 M CB 1.303 33.921 32.600 0.030 0.000 1.639 4 M HN 0.274 nan 8.290 nan 0.000 0.451 5 T N 3.290 117.896 114.554 0.087 0.000 2.841 5 T HA 0.463 4.809 4.350 -0.006 0.000 0.285 5 T C -0.455 174.317 174.700 0.121 0.000 0.991 5 T CA -0.551 61.607 62.100 0.097 0.000 0.966 5 T CB 1.900 70.817 68.868 0.082 0.000 0.962 5 T HN 0.528 nan 8.240 nan 0.000 0.438 6 Q N 1.439 121.318 119.800 0.131 0.000 2.309 6 Q HA 0.709 5.045 4.340 -0.006 0.000 0.264 6 Q C -0.937 175.144 176.000 0.136 0.000 1.008 6 Q CA -0.660 55.241 55.803 0.163 0.000 0.853 6 Q CB 2.022 30.872 28.738 0.186 0.000 1.314 6 Q HN 0.522 nan 8.270 nan 0.000 0.448 7 S N 2.416 118.203 115.700 0.146 0.000 2.547 7 S HA 0.610 5.077 4.470 -0.006 0.000 0.281 7 S C -2.559 172.103 174.600 0.102 0.000 1.118 7 S CA -1.186 57.079 58.200 0.108 0.000 0.947 7 S CB 1.638 64.893 63.200 0.093 0.000 1.053 7 S HN 0.383 nan 8.310 nan 0.000 0.482 8 P HA 0.358 nan 4.420 nan 0.000 0.281 8 P C 0.561 177.905 177.300 0.074 0.000 1.281 8 P CA -0.543 62.598 63.100 0.068 0.000 0.811 8 P CB 0.638 32.371 31.700 0.055 0.000 1.154 9 S N -0.646 115.093 115.700 0.065 0.000 2.402 9 S HA 0.006 4.472 4.470 -0.006 0.000 0.229 9 S C 0.622 175.258 174.600 0.060 0.000 1.021 9 S CA 1.319 59.556 58.200 0.062 0.000 0.974 9 S CB -0.608 62.626 63.200 0.056 0.000 0.800 9 S HN 0.679 nan 8.310 nan 0.000 0.484 10 S N -0.360 115.378 115.700 0.064 0.000 2.588 10 S HA 0.692 5.158 4.470 -0.006 0.000 0.269 10 S C -1.298 173.347 174.600 0.075 0.000 1.157 10 S CA -0.697 57.548 58.200 0.075 0.000 0.824 10 S CB 1.527 64.774 63.200 0.078 0.000 1.126 10 S HN 0.881 nan 8.310 nan 0.000 0.464 11 L N -2.212 119.065 121.223 0.089 0.000 2.671 11 L HA 0.989 5.325 4.340 -0.006 0.000 0.259 11 L C -1.041 175.892 176.870 0.105 0.000 1.021 11 L CA -0.519 54.370 54.840 0.081 0.000 0.871 11 L CB 1.449 43.545 42.059 0.060 0.000 1.472 11 L HN 0.719 nan 8.230 nan 0.000 0.410 12 S N 0.115 115.871 115.700 0.094 0.000 2.614 12 S HA 0.971 5.438 4.470 -0.006 0.000 0.288 12 S C -0.957 173.692 174.600 0.082 0.000 1.137 12 S CA 0.142 58.411 58.200 0.115 0.000 0.992 12 S CB 1.423 64.702 63.200 0.132 0.000 1.026 12 S HN 1.248 nan 8.310 nan 0.000 0.486 13 A N 2.599 125.462 122.820 0.071 0.000 2.556 13 A HA 0.850 5.167 4.320 -0.006 0.000 0.294 13 A C -0.558 177.036 177.584 0.016 0.000 1.091 13 A CA -0.652 51.405 52.037 0.034 0.000 0.704 13 A CB 1.594 20.602 19.000 0.013 0.000 1.300 13 A HN 0.605 nan 8.150 nan 0.000 0.406 14 S N -0.061 115.637 115.700 -0.004 0.000 2.610 14 S HA 0.449 4.915 4.470 -0.006 0.000 0.273 14 S C 0.283 174.862 174.600 -0.034 0.000 1.274 14 S CA -0.528 57.657 58.200 -0.024 0.000 1.023 14 S CB 1.281 64.469 63.200 -0.021 0.000 0.962 14 S HN 0.719 nan 8.310 nan 0.000 0.523 15 V N 2.630 122.517 119.914 -0.046 0.000 2.644 15 V HA 0.262 4.378 4.120 -0.006 0.000 0.305 15 V C 1.538 177.606 176.094 -0.043 0.000 1.053 15 V CA 1.694 63.967 62.300 -0.045 0.000 1.186 15 V CB -0.230 31.563 31.823 -0.049 0.000 0.895 15 V HN 1.289 nan 8.190 nan 0.000 0.490 16 G N 3.556 112.326 108.800 -0.049 0.000 2.217 16 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.246 16 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.246 16 G C 0.017 174.884 174.900 -0.055 0.000 0.990 16 G CA 0.121 45.191 45.100 -0.051 0.000 0.627 16 G HN 0.676 nan 8.290 nan 0.000 0.522 17 D N 0.032 120.400 120.400 -0.054 0.000 2.360 17 D HA 0.448 5.085 4.640 -0.006 0.000 0.242 17 D C 0.913 177.168 176.300 -0.075 0.000 1.184 17 D CA -0.198 53.771 54.000 -0.053 0.000 0.930 17 D CB 0.528 41.304 40.800 -0.041 0.000 1.161 17 D HN 0.460 nan 8.370 nan 0.000 0.447 18 R N 0.612 121.069 120.500 -0.073 0.000 2.297 18 R HA 0.447 4.783 4.340 -0.006 0.000 0.308 18 R C -1.351 174.891 176.300 -0.096 0.000 1.029 18 R CA -0.510 55.534 56.100 -0.094 0.000 0.929 18 R CB 0.529 30.781 30.300 -0.081 0.000 1.046 18 R HN 0.125 nan 8.270 nan 0.000 0.461 19 V N 3.461 123.295 119.914 -0.133 0.000 2.555 19 V HA 0.433 4.550 4.120 -0.006 0.000 0.302 19 V C -0.377 175.620 176.094 -0.162 0.000 1.038 19 V CA -0.630 61.590 62.300 -0.132 0.000 0.887 19 V CB 2.160 33.896 31.823 -0.146 0.000 0.991 19 V HN 0.852 nan 8.190 nan 0.000 0.434 20 T N 5.478 119.955 114.554 -0.128 0.000 2.881 20 T HA 0.696 5.042 4.350 -0.006 0.000 0.291 20 T C -0.737 173.897 174.700 -0.109 0.000 0.990 20 T CA -0.144 61.878 62.100 -0.131 0.000 0.976 20 T CB 1.112 69.931 68.868 -0.082 0.000 0.970 20 T HN 0.334 nan 8.240 nan 0.000 0.438 21 I N 2.138 122.611 120.570 -0.162 0.000 2.603 21 I HA 0.517 4.683 4.170 -0.006 0.000 0.300 21 I C 0.358 176.500 176.117 0.041 0.000 1.017 21 I CA -0.310 60.947 61.300 -0.073 0.000 1.098 21 I CB 2.374 40.304 38.000 -0.117 0.000 1.279 21 I HN 0.470 nan 8.210 nan 0.000 0.437 22 T N 3.653 118.317 114.554 0.183 0.000 2.856 22 T HA 0.448 4.794 4.350 -0.006 0.000 0.283 22 T C -1.265 173.670 174.700 0.391 0.000 1.008 22 T CA -0.362 61.901 62.100 0.272 0.000 0.997 22 T CB 1.286 70.249 68.868 0.159 0.000 0.992 22 T HN 0.642 nan 8.240 nan 0.000 0.454 23 c N 3.920 122.791 118.600 0.452 0.000 2.563 23 c HA 0.784 5.350 4.570 -0.006 0.000 0.314 23 c C -0.936 173.316 174.090 0.270 0.000 1.199 23 c CA -0.693 55.824 56.329 0.312 0.000 1.564 23 c CB 0.579 43.168 42.510 0.131 0.000 2.173 23 c HN 0.796 nan 8.230 nan 0.000 0.485 24 R N 3.221 123.832 120.500 0.185 0.000 2.532 24 R HA 0.664 5.000 4.340 -0.006 0.000 0.297 24 R C -0.709 175.669 176.300 0.129 0.000 0.984 24 R CA -0.148 56.045 56.100 0.155 0.000 0.884 24 R CB 1.874 32.237 30.300 0.105 0.000 1.182 24 R HN 0.894 nan 8.270 nan 0.000 0.442 25 A N 1.272 124.181 122.820 0.148 0.000 2.312 25 A HA 0.323 4.639 4.320 -0.006 0.000 0.326 25 A C 1.033 178.657 177.584 0.067 0.000 1.172 25 A CA -0.436 51.663 52.037 0.103 0.000 0.821 25 A CB 0.910 19.991 19.000 0.135 0.000 1.166 25 A HN 0.808 nan 8.150 nan 0.000 0.493 26 S N 1.206 116.933 115.700 0.046 0.000 2.481 26 S HA 0.014 4.480 4.470 -0.006 0.000 0.231 26 S C 0.552 175.167 174.600 0.024 0.000 0.996 26 S CA 0.821 59.040 58.200 0.032 0.000 0.942 26 S CB -0.277 62.938 63.200 0.025 0.000 0.768 26 S HN 0.759 nan 8.310 nan 0.000 0.520 27 Q N -0.279 119.537 119.800 0.026 0.000 2.495 27 Q HA 0.629 4.965 4.340 -0.006 0.000 0.287 27 Q C -0.129 175.890 176.000 0.032 0.000 1.078 27 Q CA -0.782 55.033 55.803 0.020 0.000 0.793 27 Q CB 1.319 30.063 28.738 0.010 0.000 1.459 27 Q HN 0.264 nan 8.270 nan 0.000 0.422 28 G N 0.694 109.508 108.800 0.023 0.000 2.484 28 G HA2 0.344 4.301 3.960 -0.006 0.000 0.235 28 G HA3 0.344 4.301 3.960 -0.006 0.000 0.235 28 G C 0.346 175.273 174.900 0.046 0.000 1.282 28 G CA -0.061 45.059 45.100 0.032 0.000 0.857 28 G HN 0.704 nan 8.290 nan 0.000 0.571 29 I N -1.760 118.859 120.570 0.080 0.000 3.820 29 I HA 0.284 4.450 4.170 -0.006 0.000 0.323 29 I C 0.779 176.907 176.117 0.019 0.000 1.482 29 I CA -0.096 61.241 61.300 0.063 0.000 1.048 29 I CB -0.364 37.670 38.000 0.057 0.000 1.436 29 I HN 0.539 nan 8.210 nan 0.000 0.575 30 S N 1.659 117.359 115.700 -0.001 0.000 4.054 30 S HA -0.310 4.156 4.470 -0.006 0.000 0.618 30 S C 0.978 175.571 174.600 -0.011 0.000 2.026 30 S CA 1.519 59.668 58.200 -0.085 0.000 4.205 30 S CB -1.489 61.551 63.200 -0.266 0.000 0.233 30 S HN 0.624 nan 8.310 nan 0.000 0.612 31 S N 0.365 115.942 115.700 -0.205 0.000 2.568 31 S HA 0.304 4.770 4.470 -0.006 0.000 0.232 31 S C -0.382 174.142 174.600 -0.126 0.000 0.975 31 S CA -0.179 57.993 58.200 -0.047 0.000 0.949 31 S CB -0.008 63.161 63.200 -0.052 0.000 0.829 31 S HN 0.488 nan 8.310 nan 0.000 0.479 32 Y N 2.543 122.708 120.300 -0.225 0.000 2.851 32 Y HA 0.378 4.924 4.550 -0.006 0.000 0.369 32 Y C 0.099 175.469 175.900 -0.883 0.000 1.226 32 Y CA -1.040 56.647 58.100 -0.687 0.000 1.949 32 Y CB -0.439 37.668 38.460 -0.589 0.000 2.059 32 Y HN 0.173 nan 8.280 nan 0.000 0.420 33 L N 1.312 122.256 121.223 -0.465 0.000 2.356 33 L HA 0.847 5.183 4.340 -0.006 0.000 0.277 33 L C -0.667 176.092 176.870 -0.185 0.000 0.996 33 L CA -0.485 54.033 54.840 -0.537 0.000 0.822 33 L CB 1.480 42.731 42.059 -1.347 0.000 1.256 33 L HN 0.290 nan 8.230 nan 0.000 0.413 34 A N 4.393 127.124 122.820 -0.149 0.000 2.350 34 A HA 0.794 5.110 4.320 -0.006 0.000 0.318 34 A C -2.065 175.303 177.584 -0.359 0.000 1.132 34 A CA -0.533 51.414 52.037 -0.150 0.000 0.811 34 A CB 1.095 20.001 19.000 -0.156 0.000 1.313 34 A HN 0.769 nan 8.150 nan 0.000 0.454 35 W N 0.252 121.484 121.300 -0.113 0.000 2.619 35 W HA 0.612 5.268 4.660 -0.006 0.000 0.327 35 W C -1.257 175.214 176.519 -0.080 0.000 1.027 35 W CA -0.035 57.322 57.345 0.020 0.000 1.233 35 W CB 1.436 30.933 29.460 0.062 0.000 1.370 35 W HN 0.632 nan 8.180 nan 0.000 0.453 36 Y N 1.214 121.766 120.300 0.421 0.000 2.528 36 Y HA 0.426 4.974 4.550 -0.003 0.000 0.335 36 Y C 0.149 176.199 175.900 0.250 0.000 1.093 36 Y CA -1.211 57.059 58.100 0.283 0.000 1.134 36 Y CB 1.825 40.427 38.460 0.237 0.000 1.253 36 Y HN 0.248 nan 8.280 nan 0.000 0.478 37 Q N 2.524 122.454 119.800 0.216 0.000 2.341 37 Q HA 0.274 4.610 4.340 -0.006 0.000 0.268 37 Q C -1.523 174.434 176.000 -0.072 0.000 1.013 37 Q CA -0.707 55.040 55.803 -0.093 0.000 0.798 37 Q CB 1.434 30.059 28.738 -0.189 0.000 1.253 37 Q HN 0.735 nan 8.270 nan 0.000 0.457 38 Q N 3.770 123.507 119.800 -0.105 0.000 2.348 38 Q HA 0.336 4.673 4.340 -0.006 0.000 0.265 38 Q C -1.276 174.620 176.000 -0.175 0.000 0.998 38 Q CA -0.401 55.362 55.803 -0.067 0.000 0.831 38 Q CB 1.352 30.131 28.738 0.070 0.000 1.251 38 Q HN 0.457 nan 8.270 nan 0.000 0.456 39 K N 3.899 124.208 120.400 -0.151 0.000 2.110 39 K HA 0.419 4.736 4.320 -0.006 0.000 0.263 39 K C -2.446 174.097 176.600 -0.096 0.000 0.975 39 K CA -1.972 54.213 56.287 -0.170 0.000 0.895 39 K CB 1.005 33.439 32.500 -0.110 0.000 1.060 39 K HN 0.390 nan 8.250 nan 0.000 0.448 40 P HA -0.110 nan 4.420 nan 0.000 0.261 40 P C 0.543 177.842 177.300 -0.001 0.000 1.173 40 P CA 1.019 64.118 63.100 -0.003 0.000 0.760 40 P CB 0.374 32.120 31.700 0.076 0.000 0.783 41 G N 1.896 110.693 108.800 -0.006 0.000 2.220 41 G HA2 -0.294 3.662 3.960 -0.006 0.000 0.269 41 G HA3 -0.294 3.662 3.960 -0.006 0.000 0.269 41 G C 0.176 175.061 174.900 -0.024 0.000 0.977 41 G CA 0.332 45.425 45.100 -0.011 0.000 0.634 41 G HN 0.561 nan 8.290 nan 0.000 0.539 42 K N 0.309 120.690 120.400 -0.032 0.000 2.211 42 K HA 0.767 5.083 4.320 -0.006 0.000 0.237 42 K C 0.609 177.176 176.600 -0.055 0.000 1.002 42 K CA -0.293 55.971 56.287 -0.038 0.000 0.885 42 K CB 1.638 34.117 32.500 -0.035 0.000 1.136 42 K HN 0.409 nan 8.250 nan 0.000 0.448 43 A N 1.859 124.645 122.820 -0.056 0.000 2.313 43 A HA 0.359 4.675 4.320 -0.006 0.000 0.261 43 A C -2.261 175.282 177.584 -0.068 0.000 1.090 43 A CA -1.131 50.860 52.037 -0.076 0.000 0.807 43 A CB -0.482 18.478 19.000 -0.066 0.000 1.055 43 A HN 0.379 nan 8.150 nan 0.000 0.492 44 P HA 0.219 nan 4.420 nan 0.000 0.269 44 P C -0.713 176.630 177.300 0.072 0.000 1.215 44 P CA 0.015 63.090 63.100 -0.041 0.000 0.780 44 P CB 0.431 31.997 31.700 -0.222 0.000 0.898 45 K N 2.614 123.102 120.400 0.148 0.000 2.376 45 K HA 0.364 4.680 4.320 -0.006 0.000 0.257 45 K C -1.019 175.682 176.600 0.169 0.000 0.939 45 K CA -0.975 55.386 56.287 0.123 0.000 0.809 45 K CB 0.794 33.306 32.500 0.019 0.000 1.121 45 K HN 0.239 nan 8.250 nan 0.000 0.425 46 L N 6.413 127.706 121.223 0.117 0.000 2.500 46 L HA 0.105 4.441 4.340 -0.006 0.000 0.272 46 L C 0.147 176.966 176.870 -0.084 0.000 1.149 46 L CA 0.517 55.303 54.840 -0.090 0.000 0.897 46 L CB 0.210 42.220 42.059 -0.082 0.000 1.178 46 L HN 0.873 nan 8.230 nan 0.000 0.473 47 L N 5.222 126.383 121.223 -0.104 0.000 2.185 47 L HA 0.239 4.575 4.340 -0.006 0.000 0.198 47 L C 0.212 177.079 176.870 -0.004 0.000 1.079 47 L CA 0.233 55.019 54.840 -0.089 0.000 0.780 47 L CB 0.004 41.995 42.059 -0.113 0.000 0.955 47 L HN 0.446 nan 8.230 nan 0.000 0.462 48 I N -0.426 120.174 120.570 0.049 0.000 2.545 48 I HA 0.277 4.443 4.170 -0.006 0.000 0.292 48 I C -0.925 175.242 176.117 0.084 0.000 1.040 48 I CA -0.617 60.731 61.300 0.080 0.000 1.068 48 I CB 1.763 39.898 38.000 0.225 0.000 1.251 48 I HN 0.041 nan 8.210 nan 0.000 0.424 49 Y N 2.505 122.812 120.300 0.011 0.000 2.630 49 Y HA 0.776 5.322 4.550 -0.007 0.000 0.337 49 Y C 0.681 176.665 175.900 0.140 0.000 1.051 49 Y CA -1.511 56.589 58.100 0.001 0.000 1.121 49 Y CB 1.010 39.400 38.460 -0.117 0.000 1.299 49 Y HN 0.731 nan 8.280 nan 0.000 0.498 50 A N 0.875 123.975 122.820 0.466 0.000 2.596 50 A HA 0.027 4.343 4.320 -0.006 0.000 0.300 50 A C 1.593 179.253 177.584 0.126 0.000 1.495 50 A CA 2.202 54.445 52.037 0.343 0.000 0.769 50 A CB -2.167 17.043 19.000 0.350 0.000 1.047 50 A HN 2.754 nan 8.150 nan 0.000 0.436 51 A N -2.644 120.241 122.820 0.108 0.000 2.070 51 A HA -0.228 4.089 4.320 -0.006 0.000 0.231 51 A C 2.190 179.880 177.584 0.178 0.000 0.501 51 A CA 2.703 54.833 52.037 0.155 0.000 1.119 51 A CB -2.178 16.984 19.000 0.269 0.000 1.430 51 A HN 2.564 nan 8.150 nan 0.000 0.706 52 S N -1.914 113.820 115.700 0.056 0.000 2.893 52 S HA 0.580 5.047 4.470 -0.006 0.000 0.258 52 S C 0.120 174.660 174.600 -0.101 0.000 1.034 52 S CA 0.960 59.171 58.200 0.019 0.000 1.167 52 S CB 0.255 63.477 63.200 0.036 0.000 1.137 52 S HN 1.078 nan 8.310 nan 0.000 0.650 53 S N 2.335 117.860 115.700 -0.292 0.000 2.457 53 S HA 0.587 5.054 4.470 -0.006 0.000 0.289 53 S C -0.709 173.596 174.600 -0.492 0.000 1.163 53 S CA -0.502 57.377 58.200 -0.535 0.000 1.078 53 S CB 1.078 63.612 63.200 -1.109 0.000 0.987 53 S HN 0.518 nan 8.310 nan 0.000 0.482 54 L N 4.593 125.696 121.223 -0.201 0.000 2.278 54 L HA 0.394 4.730 4.340 -0.006 0.000 0.287 54 L C 0.189 177.098 176.870 0.064 0.000 1.072 54 L CA -0.201 54.614 54.840 -0.042 0.000 0.819 54 L CB 0.858 42.924 42.059 0.012 0.000 1.176 54 L HN 0.600 nan 8.230 nan 0.000 0.435 55 Q N 2.828 122.710 119.800 0.135 0.000 2.333 55 Q HA 0.128 4.464 4.340 -0.006 0.000 0.299 55 Q C -0.229 175.832 176.000 0.101 0.000 1.067 55 Q CA 0.510 56.423 55.803 0.182 0.000 0.943 55 Q CB 0.585 29.386 28.738 0.106 0.000 1.233 55 Q HN 0.789 nan 8.270 nan 0.000 0.401 56 S N 2.165 117.920 115.700 0.092 0.000 2.562 56 S HA 0.482 4.949 4.470 -0.006 0.000 0.281 56 S C 1.083 175.707 174.600 0.039 0.000 1.333 56 S CA -0.251 57.984 58.200 0.059 0.000 1.052 56 S CB 0.991 64.220 63.200 0.049 0.000 0.884 56 S HN 1.353 nan 8.310 nan 0.000 0.506 57 G N 0.521 109.344 108.800 0.037 0.000 2.205 57 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.261 57 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.261 57 G C 0.035 174.956 174.900 0.034 0.000 0.980 57 G CA 0.027 45.145 45.100 0.031 0.000 0.632 57 G HN 0.993 nan 8.290 nan 0.000 0.533 58 V N 2.611 122.547 119.914 0.036 0.000 2.498 58 V HA 0.456 4.572 4.120 -0.006 0.000 0.279 58 V C -1.240 174.916 176.094 0.104 0.000 1.048 58 V CA -1.371 60.949 62.300 0.034 0.000 0.967 58 V CB 1.296 33.108 31.823 -0.018 0.000 0.988 58 V HN 0.164 nan 8.190 nan 0.000 0.473 59 P HA 0.027 nan 4.420 nan 0.000 0.267 59 P C 0.820 178.246 177.300 0.209 0.000 1.200 59 P CA 0.160 63.382 63.100 0.202 0.000 0.772 59 P CB 0.538 32.400 31.700 0.271 0.000 0.855 60 S N 1.932 117.696 115.700 0.107 0.000 2.507 60 S HA -0.117 4.349 4.470 -0.006 0.000 0.235 60 S C 1.486 176.102 174.600 0.027 0.000 0.988 60 S CA 0.668 58.907 58.200 0.065 0.000 0.944 60 S CB -0.501 62.717 63.200 0.031 0.000 0.762 60 S HN 0.482 nan 8.310 nan 0.000 0.526 61 R N -0.796 119.693 120.500 -0.018 0.000 2.275 61 R HA 0.143 4.479 4.340 -0.006 0.000 0.199 61 R C -0.391 175.748 176.300 -0.268 0.000 0.989 61 R CA 0.116 56.117 56.100 -0.165 0.000 1.016 61 R CB -0.375 29.770 30.300 -0.259 0.000 0.918 61 R HN 0.319 nan 8.270 nan 0.000 0.473 62 F N 2.232 122.152 119.950 -0.050 0.000 2.410 62 F HA 0.292 4.815 4.527 -0.006 0.000 0.348 62 F C 0.508 176.258 175.800 -0.082 0.000 1.106 62 F CA 0.039 57.992 58.000 -0.079 0.000 1.163 62 F CB 1.610 40.585 39.000 -0.041 0.000 1.129 62 F HN 0.113 nan 8.300 nan 0.000 0.516 63 S N 1.630 117.356 115.700 0.043 0.000 2.537 63 S HA 0.857 5.323 4.470 -0.006 0.000 0.271 63 S C -0.880 173.685 174.600 -0.058 0.000 1.148 63 S CA -0.698 57.500 58.200 -0.004 0.000 0.868 63 S CB 1.495 64.682 63.200 -0.023 0.000 1.115 63 S HN 0.975 nan 8.310 nan 0.000 0.461 64 G N 0.503 109.303 108.800 -0.000 0.000 2.533 64 G HA2 0.815 4.772 3.960 -0.006 0.000 0.304 64 G HA3 0.815 4.772 3.960 -0.006 0.000 0.304 64 G C -0.710 174.256 174.900 0.110 0.000 1.263 64 G CA -0.386 44.750 45.100 0.059 0.000 0.964 64 G HN 1.778 nan 8.290 nan 0.000 0.479 65 S N -1.212 114.596 115.700 0.179 0.000 2.625 65 S HA 0.961 5.427 4.470 -0.006 0.000 0.271 65 S C -0.137 174.611 174.600 0.247 0.000 1.161 65 S CA 0.078 58.372 58.200 0.157 0.000 0.820 65 S CB 1.752 64.994 63.200 0.071 0.000 1.137 65 S HN 2.647 nan 8.310 nan 0.000 0.470 66 G N -0.152 108.732 108.800 0.139 0.000 2.355 66 G HA2 0.429 4.385 3.960 -0.006 0.000 0.619 66 G HA3 0.429 4.385 3.960 -0.006 0.000 0.619 66 G C -0.907 173.915 174.900 -0.130 0.000 1.337 66 G CA -0.184 44.886 45.100 -0.051 0.000 0.993 66 G HN 1.559 nan 8.290 nan 0.000 0.599 67 S N -1.016 114.336 115.700 -0.580 0.000 2.560 67 S HA 0.727 5.193 4.470 -0.006 0.000 0.283 67 S C 0.885 175.216 174.600 -0.448 0.000 1.141 67 S CA 1.354 59.365 58.200 -0.316 0.000 0.902 67 S CB 0.994 64.109 63.200 -0.143 0.000 1.104 67 S HN 2.877 nan 8.310 nan 0.000 0.454 68 G N 2.744 111.454 108.800 -0.151 0.000 4.766 68 G HA2 -0.358 3.599 3.960 -0.006 0.000 0.314 68 G HA3 -0.358 3.599 3.960 -0.006 0.000 0.314 68 G C 0.867 175.742 174.900 -0.042 0.000 1.427 68 G CA 1.700 46.752 45.100 -0.081 0.000 1.024 68 G HN 1.700 nan 8.290 nan 0.000 0.754 69 T N -2.698 111.747 114.554 -0.181 0.000 3.004 69 T HA 0.487 4.833 4.350 -0.006 0.000 0.266 69 T C -0.021 174.610 174.700 -0.114 0.000 0.986 69 T CA 1.121 63.195 62.100 -0.045 0.000 0.902 69 T CB 1.043 69.894 68.868 -0.028 0.000 1.118 69 T HN 0.566 nan 8.240 nan 0.000 0.522 70 D N 0.476 120.570 120.400 -0.510 0.000 2.402 70 D HA 0.544 5.181 4.640 -0.006 0.000 0.252 70 D C -1.654 174.345 176.300 -0.503 0.000 1.294 70 D CA -0.561 53.238 54.000 -0.335 0.000 0.948 70 D CB 0.595 41.267 40.800 -0.214 0.000 1.202 70 D HN 0.167 nan 8.370 nan 0.000 0.561 71 F N 0.861 120.889 119.950 0.130 0.000 2.565 71 F HA 0.541 5.065 4.527 -0.006 0.000 0.313 71 F C 0.496 176.505 175.800 0.349 0.000 1.091 71 F CA -0.853 57.282 58.000 0.224 0.000 0.915 71 F CB 2.426 41.567 39.000 0.234 0.000 1.208 71 F HN 0.037 nan 8.300 nan 0.000 0.453 72 T N 0.862 115.703 114.554 0.479 0.000 2.848 72 T HA 0.679 5.026 4.350 -0.006 0.000 0.285 72 T C -1.356 173.326 174.700 -0.031 0.000 0.995 72 T CA -0.736 61.508 62.100 0.241 0.000 0.970 72 T CB 1.579 70.497 68.868 0.083 0.000 0.976 72 T HN 0.582 nan 8.240 nan 0.000 0.441 73 L N 2.927 123.801 121.223 -0.582 0.000 2.289 73 L HA 0.711 5.047 4.340 -0.006 0.000 0.285 73 L C -0.365 176.213 176.870 -0.487 0.000 1.049 73 L CA 0.189 54.475 54.840 -0.923 0.000 0.804 73 L CB 1.599 42.562 42.059 -1.826 0.000 1.195 73 L HN 0.910 nan 8.230 nan 0.000 0.428 74 T N 6.410 120.765 114.554 -0.330 0.000 2.807 74 T HA 0.575 4.921 4.350 -0.006 0.000 0.279 74 T C -0.234 174.297 174.700 -0.281 0.000 0.993 74 T CA -0.150 61.800 62.100 -0.250 0.000 0.970 74 T CB 0.876 69.646 68.868 -0.163 0.000 0.950 74 T HN 0.425 nan 8.240 nan 0.000 0.441 75 I N 2.900 123.272 120.570 -0.329 0.000 2.330 75 I HA 0.208 4.374 4.170 -0.006 0.000 0.289 75 I C 1.551 177.491 176.117 -0.296 0.000 1.001 75 I CA -0.542 60.499 61.300 -0.431 0.000 1.193 75 I CB 1.678 39.366 38.000 -0.520 0.000 1.345 75 I HN 0.748 nan 8.210 nan 0.000 0.461 76 S N 2.884 118.425 115.700 -0.265 0.000 2.453 76 S HA -0.020 4.446 4.470 -0.006 0.000 0.231 76 S C 0.839 175.349 174.600 -0.149 0.000 1.005 76 S CA 0.342 58.438 58.200 -0.174 0.000 0.949 76 S CB 0.113 63.228 63.200 -0.142 0.000 0.774 76 S HN 0.603 nan 8.310 nan 0.000 0.510 77 S N 0.286 115.879 115.700 -0.178 0.000 2.357 77 S HA 0.391 4.857 4.470 -0.006 0.000 0.209 77 S C -1.067 173.444 174.600 -0.149 0.000 0.981 77 S CA -0.780 57.340 58.200 -0.133 0.000 1.106 77 S CB 0.215 63.352 63.200 -0.105 0.000 1.266 77 S HN 0.429 nan 8.310 nan 0.000 0.410 78 L N 4.292 125.439 121.223 -0.127 0.000 2.490 78 L HA 0.469 4.805 4.340 -0.006 0.000 0.274 78 L C -0.066 176.768 176.870 -0.060 0.000 1.201 78 L CA 1.135 55.913 54.840 -0.103 0.000 0.869 78 L CB 0.593 42.612 42.059 -0.066 0.000 1.123 78 L HN 0.581 nan 8.230 nan 0.000 0.484 79 Q N 5.512 125.292 119.800 -0.032 0.000 2.348 79 Q HA 0.418 4.754 4.340 -0.006 0.000 0.271 79 Q C -1.881 174.140 176.000 0.035 0.000 1.067 79 Q CA -2.161 53.641 55.803 -0.001 0.000 0.839 79 Q CB 1.321 30.065 28.738 0.010 0.000 1.354 79 Q HN 0.334 nan 8.270 nan 0.000 0.447 80 P HA -0.191 nan 4.420 nan 0.000 0.215 80 P C 0.859 178.213 177.300 0.090 0.000 1.153 80 P CA 1.429 64.545 63.100 0.027 0.000 0.853 80 P CB 0.329 32.020 31.700 -0.015 0.000 0.788 81 E N -0.545 119.710 120.200 0.091 0.000 2.472 81 E HA -0.169 4.177 4.350 -0.006 0.000 0.200 81 E C 0.456 177.160 176.600 0.172 0.000 1.046 81 E CA 0.976 57.450 56.400 0.123 0.000 0.871 81 E CB -0.891 28.866 29.700 0.095 0.000 0.806 81 E HN 0.271 nan 8.360 nan 0.000 0.533 82 D N 0.824 121.345 120.400 0.201 0.000 2.363 82 D HA -0.016 4.620 4.640 -0.006 0.000 0.226 82 D C 0.249 176.722 176.300 0.289 0.000 1.020 82 D CA -0.009 54.162 54.000 0.284 0.000 0.892 82 D CB -0.526 40.434 40.800 0.266 0.000 0.900 82 D HN 0.214 nan 8.370 nan 0.000 0.531 83 F N 1.889 121.908 119.950 0.115 0.000 2.602 83 F HA 0.262 4.785 4.527 -0.007 0.000 0.385 83 F C 0.114 175.937 175.800 0.038 0.000 1.063 83 F CA -0.324 57.726 58.000 0.084 0.000 1.233 83 F CB 0.250 39.270 39.000 0.034 0.000 1.067 83 F HN -0.014 nan 8.300 nan 0.000 0.564 84 A N 4.170 126.521 122.820 -0.782 0.000 2.481 84 A HA 0.510 4.826 4.320 -0.006 0.000 0.295 84 A C -1.802 175.496 177.584 -0.477 0.000 0.986 84 A CA -0.657 50.943 52.037 -0.728 0.000 0.617 84 A CB 0.073 18.682 19.000 -0.651 0.000 1.364 84 A HN 0.737 nan 8.150 nan 0.000 0.452 85 V N 1.202 120.860 119.914 -0.426 0.000 2.432 85 V HA 0.445 4.561 4.120 -0.006 0.000 0.275 85 V C -0.923 174.910 176.094 -0.434 0.000 1.043 85 V CA -0.029 62.065 62.300 -0.342 0.000 0.925 85 V CB 0.451 32.086 31.823 -0.314 0.000 0.985 85 V HN 0.652 nan 8.190 nan 0.000 0.466 86 Y N 4.275 124.483 120.300 -0.153 0.000 2.328 86 Y HA 0.570 5.117 4.550 -0.005 0.000 0.337 86 Y C -0.345 175.577 175.900 0.036 0.000 1.008 86 Y CA -0.395 57.732 58.100 0.044 0.000 1.129 86 Y CB 1.180 39.718 38.460 0.131 0.000 1.185 86 Y HN 0.536 nan 8.280 nan 0.000 0.476 87 Y N 2.206 122.788 120.300 0.471 0.000 2.364 87 Y HA 0.460 5.006 4.550 -0.006 0.000 0.340 87 Y C 0.180 176.318 175.900 0.397 0.000 0.975 87 Y CA -1.302 57.038 58.100 0.399 0.000 1.089 87 Y CB 1.246 39.887 38.460 0.302 0.000 1.192 87 Y HN 0.732 nan 8.280 nan 0.000 0.454 88 c N 2.557 121.287 118.600 0.216 0.000 2.398 88 c HA 0.699 5.265 4.570 -0.006 0.000 0.364 88 c C -0.438 173.635 174.090 -0.028 0.000 1.219 88 c CA -0.530 55.590 56.329 -0.349 0.000 2.312 88 c CB 1.024 42.951 42.510 -0.973 0.000 2.428 88 c HN 0.879 nan 8.230 nan 0.000 0.564 89 Q N 1.743 121.450 119.800 -0.155 0.000 2.305 89 Q HA 0.381 4.717 4.340 -0.006 0.000 0.271 89 Q C -1.235 174.625 176.000 -0.233 0.000 1.046 89 Q CA -0.119 55.540 55.803 -0.241 0.000 0.798 89 Q CB 2.086 30.659 28.738 -0.275 0.000 1.286 89 Q HN 0.954 nan 8.270 nan 0.000 0.435 90 Q N 2.105 121.771 119.800 -0.222 0.000 2.288 90 Q HA 0.164 4.501 4.340 -0.006 0.000 0.258 90 Q C -0.684 175.316 176.000 -0.000 0.000 0.957 90 Q CA 0.300 56.010 55.803 -0.156 0.000 0.919 90 Q CB 0.376 29.034 28.738 -0.133 0.000 1.185 90 Q HN 0.680 nan 8.270 nan 0.000 0.408 91 H N 1.243 120.316 119.070 0.004 0.000 2.539 91 H HA 0.530 5.082 4.556 -0.007 0.000 0.293 91 H C 0.595 175.969 175.328 0.076 0.000 1.156 91 H CA -0.285 55.819 56.048 0.094 0.000 1.012 91 H CB 0.567 30.285 29.762 -0.073 0.000 1.600 91 H HN 0.729 nan 8.280 nan 0.000 0.538 92 G N -0.095 108.730 108.800 0.042 0.000 2.853 92 G HA2 0.044 4.000 3.960 -0.006 0.000 0.202 92 G HA3 0.044 4.000 3.960 -0.006 0.000 0.202 92 G C 0.411 175.271 174.900 -0.068 0.000 1.118 92 G CA -0.296 44.815 45.100 0.019 0.000 0.831 92 G HN 0.323 nan 8.290 nan 0.000 0.613 93 N N -0.086 118.486 118.700 -0.212 0.000 2.362 93 N HA 0.471 5.208 4.740 -0.006 0.000 0.299 93 N C -0.957 174.151 175.510 -0.670 0.000 1.170 93 N CA -0.522 52.351 53.050 -0.295 0.000 0.825 93 N CB 2.372 40.750 38.487 -0.181 0.000 1.299 93 N HN -0.049 nan 8.380 nan 0.000 0.502 94 L N 1.795 122.689 121.223 -0.549 0.000 2.439 94 L HA 0.361 4.698 4.340 -0.006 0.000 0.259 94 L C -1.600 175.087 176.870 -0.304 0.000 1.129 94 L CA -1.450 53.056 54.840 -0.555 0.000 0.803 94 L CB 0.644 42.532 42.059 -0.286 0.000 1.161 94 L HN 0.326 nan 8.230 nan 0.000 0.462 95 P HA -0.117 nan 4.420 nan 0.000 0.260 95 P C -1.140 176.007 177.300 -0.255 0.000 1.172 95 P CA 0.276 63.269 63.100 -0.177 0.000 0.760 95 P CB -0.033 31.632 31.700 -0.058 0.000 0.773 96 Y N 1.521 121.777 120.300 -0.073 0.000 2.717 96 Y HA 0.161 4.706 4.550 -0.008 0.000 0.330 96 Y C 1.545 177.336 175.900 -0.183 0.000 1.217 96 Y CA 0.492 58.501 58.100 -0.152 0.000 1.506 96 Y CB -0.144 38.206 38.460 -0.183 0.000 1.268 96 Y HN 0.338 nan 8.280 nan 0.000 0.561 97 T N 1.204 115.680 114.554 -0.130 0.000 2.848 97 T HA 0.663 5.009 4.350 -0.006 0.000 0.285 97 T C -0.844 173.737 174.700 -0.198 0.000 0.995 97 T CA -0.980 61.070 62.100 -0.083 0.000 0.970 97 T CB 0.878 69.732 68.868 -0.023 0.000 0.976 97 T HN 0.269 nan 8.240 nan 0.000 0.441 98 F N 1.045 121.005 119.950 0.016 0.000 2.399 98 F HA 0.649 5.174 4.527 -0.004 0.000 0.328 98 F C 1.448 177.291 175.800 0.071 0.000 1.084 98 F CA -0.502 57.515 58.000 0.027 0.000 1.053 98 F CB 1.109 40.080 39.000 -0.049 0.000 1.209 98 F HN 0.937 nan 8.300 nan 0.000 0.502 99 G N 0.480 109.453 108.800 0.288 0.000 2.684 99 G HA2 0.051 4.007 3.960 -0.006 0.000 0.255 99 G HA3 0.051 4.007 3.960 -0.006 0.000 0.255 99 G C 0.051 175.154 174.900 0.338 0.000 1.219 99 G CA -0.376 44.869 45.100 0.242 0.000 0.901 99 G HN 0.662 nan 8.290 nan 0.000 0.548 100 D N -0.538 120.006 120.400 0.240 0.000 2.355 100 D HA 0.293 4.929 4.640 -0.006 0.000 0.218 100 D C 1.319 177.738 176.300 0.198 0.000 1.004 100 D CA 1.441 55.580 54.000 0.232 0.000 0.880 100 D CB 0.155 41.042 40.800 0.146 0.000 0.911 100 D HN 0.927 nan 8.370 nan 0.000 0.528 101 G N -0.624 108.228 108.800 0.087 0.000 2.770 101 G HA2 -0.086 3.870 3.960 -0.006 0.000 0.686 101 G HA3 -0.086 3.870 3.960 -0.006 0.000 0.686 101 G C -0.502 174.336 174.900 -0.103 0.000 1.180 101 G CA -0.827 44.100 45.100 -0.288 0.000 0.767 101 G HN -0.020 nan 8.290 nan 0.000 0.646 102 T N 2.812 117.322 114.554 -0.073 0.000 2.809 102 T HA 0.484 4.831 4.350 -0.006 0.000 0.296 102 T C 0.347 175.076 174.700 0.049 0.000 1.015 102 T CA -0.581 61.547 62.100 0.047 0.000 0.954 102 T CB 1.071 70.021 68.868 0.135 0.000 0.950 102 T HN 0.594 nan 8.240 nan 0.000 0.450 103 K N 2.502 122.928 120.400 0.043 0.000 2.316 103 K HA 0.420 4.736 4.320 -0.006 0.000 0.289 103 K C -0.498 176.190 176.600 0.145 0.000 1.070 103 K CA -0.459 55.869 56.287 0.069 0.000 0.928 103 K CB 0.788 33.336 32.500 0.081 0.000 1.039 103 K HN 0.298 nan 8.250 nan 0.000 0.480 104 V N 4.319 124.353 119.914 0.200 0.000 2.333 104 V HA 0.145 4.261 4.120 -0.006 0.000 0.274 104 V C 0.120 176.408 176.094 0.324 0.000 1.028 104 V CA -0.576 61.870 62.300 0.243 0.000 0.851 104 V CB 0.872 32.883 31.823 0.313 0.000 1.000 104 V HN 0.708 nan 8.190 nan 0.000 0.456 105 E N 4.063 124.443 120.200 0.300 0.000 2.212 105 E HA 0.524 4.871 4.350 -0.006 0.000 0.270 105 E C -1.045 175.686 176.600 0.218 0.000 0.956 105 E CA -0.920 55.682 56.400 0.337 0.000 0.825 105 E CB 2.601 32.489 29.700 0.314 0.000 1.167 105 E HN 0.338 nan 8.360 nan 0.000 0.400 106 I N 1.708 122.364 120.570 0.143 0.000 2.428 106 I HA 0.245 4.411 4.170 -0.006 0.000 0.296 106 I C 0.268 176.378 176.117 -0.012 0.000 0.985 106 I CA -0.468 60.857 61.300 0.041 0.000 1.260 106 I CB 0.832 38.809 38.000 -0.038 0.000 1.389 106 I HN 0.336 nan 8.210 nan 0.000 0.484 107 K N 6.192 126.566 120.400 -0.043 0.000 2.274 107 K HA 0.520 4.836 4.320 -0.006 0.000 0.262 107 K C -0.711 175.754 176.600 -0.225 0.000 0.961 107 K CA -0.644 55.610 56.287 -0.055 0.000 0.833 107 K CB 1.710 34.260 32.500 0.083 0.000 1.102 107 K HN 0.638 nan 8.250 nan 0.000 0.436 108 R N 2.059 122.248 120.500 -0.517 0.000 2.771 108 R HA 0.255 4.592 4.340 -0.006 0.000 0.274 108 R C -0.900 175.238 176.300 -0.269 0.000 0.987 108 R CA -0.474 55.310 56.100 -0.526 0.000 0.908 108 R CB 1.693 31.435 30.300 -0.930 0.000 1.213 108 R HN 0.897 nan 8.270 nan 0.000 0.468 109 T N -0.062 114.420 114.554 -0.120 0.000 2.933 109 T HA 0.056 4.402 4.350 -0.006 0.000 0.306 109 T C 0.699 175.461 174.700 0.104 0.000 1.045 109 T CA -0.556 61.547 62.100 0.006 0.000 1.143 109 T CB 0.334 69.199 68.868 -0.005 0.000 1.003 109 T HN 0.247 nan 8.240 nan 0.000 0.540 110 V N 2.587 122.612 119.914 0.185 0.000 2.694 110 V HA 0.430 4.546 4.120 -0.006 0.000 0.306 110 V C 0.788 177.017 176.094 0.225 0.000 1.054 110 V CA 0.245 62.707 62.300 0.270 0.000 1.161 110 V CB -0.330 31.619 31.823 0.210 0.000 0.916 110 V HN 1.287 nan 8.190 nan 0.000 0.490 111 A N 4.429 127.428 122.820 0.299 0.000 2.408 111 A HA 0.827 5.143 4.320 -0.006 0.000 0.295 111 A C -0.134 177.548 177.584 0.164 0.000 1.040 111 A CA -0.212 51.946 52.037 0.203 0.000 0.707 111 A CB 1.394 20.498 19.000 0.174 0.000 1.235 111 A HN 1.349 nan 8.150 nan 0.000 0.418 112 A N 4.102 126.969 122.820 0.078 0.000 2.363 112 A HA 0.714 5.030 4.320 -0.006 0.000 0.270 112 A C -2.310 175.230 177.584 -0.074 0.000 1.121 112 A CA -1.372 50.641 52.037 -0.041 0.000 0.800 112 A CB -0.278 18.726 19.000 0.007 0.000 1.052 112 A HN 0.581 nan 8.150 nan 0.000 0.493 113 P HA 0.129 nan 4.420 nan 0.000 0.276 113 P C -0.490 176.785 177.300 -0.041 0.000 1.235 113 P CA -0.005 63.005 63.100 -0.150 0.000 0.772 113 P CB 0.860 32.201 31.700 -0.598 0.000 0.871 114 S N 2.248 118.010 115.700 0.104 0.000 2.701 114 S HA 0.174 4.640 4.470 -0.006 0.000 0.317 114 S C 0.494 175.224 174.600 0.216 0.000 1.149 114 S CA -0.532 57.756 58.200 0.148 0.000 1.052 114 S CB -0.414 62.984 63.200 0.330 0.000 1.257 114 S HN 0.197 nan 8.310 nan 0.000 0.532 115 V N 5.263 125.167 119.914 -0.017 0.000 2.508 115 V HA 0.340 4.456 4.120 -0.006 0.000 0.281 115 V C -0.145 175.877 176.094 -0.120 0.000 1.041 115 V CA 0.082 62.383 62.300 0.002 0.000 1.016 115 V CB -0.324 31.439 31.823 -0.101 0.000 0.984 115 V HN 0.646 nan 8.190 nan 0.000 0.478 116 F N 4.354 124.274 119.950 -0.049 0.000 2.579 116 F HA 0.705 5.228 4.527 -0.006 0.000 0.324 116 F C -0.040 175.685 175.800 -0.125 0.000 1.058 116 F CA -0.833 57.093 58.000 -0.123 0.000 0.944 116 F CB 2.130 41.052 39.000 -0.131 0.000 1.245 116 F HN 0.294 nan 8.300 nan 0.000 0.477 117 I N 1.423 121.947 120.570 -0.076 0.000 2.647 117 I HA 0.503 4.670 4.170 -0.006 0.000 0.295 117 I C -1.758 174.226 176.117 -0.222 0.000 1.078 117 I CA -0.605 60.689 61.300 -0.011 0.000 1.048 117 I CB 1.744 39.772 38.000 0.047 0.000 1.239 117 I HN 0.427 nan 8.210 nan 0.000 0.421 118 F N 7.580 127.635 119.950 0.175 0.000 2.507 118 F HA 0.598 5.122 4.527 -0.005 0.000 0.325 118 F C -2.282 173.578 175.800 0.099 0.000 1.116 118 F CA -1.868 56.205 58.000 0.122 0.000 0.930 118 F CB 1.825 40.879 39.000 0.090 0.000 1.146 118 F HN 0.205 nan 8.300 nan 0.000 0.447 119 P HA 0.301 nan 4.420 nan 0.000 0.293 119 P C -2.754 174.570 177.300 0.039 0.000 1.291 119 P CA -2.072 61.092 63.100 0.106 0.000 0.867 119 P CB 1.067 32.834 31.700 0.112 0.000 1.074 120 P HA -0.015 nan 4.420 nan 0.000 0.264 120 P C 0.312 177.559 177.300 -0.088 0.000 1.183 120 P CA 0.356 63.363 63.100 -0.154 0.000 0.763 120 P CB 0.142 31.624 31.700 -0.364 0.000 0.807 121 S N 1.625 117.291 115.700 -0.057 0.000 2.573 121 S HA -0.004 4.462 4.470 -0.006 0.000 0.277 121 S C 0.897 175.469 174.600 -0.046 0.000 1.346 121 S CA -0.269 57.913 58.200 -0.030 0.000 1.034 121 S CB 0.427 63.611 63.200 -0.026 0.000 0.879 121 S HN 0.370 nan 8.310 nan 0.000 0.528 122 D N 1.026 121.415 120.400 -0.018 0.000 2.117 122 D HA -0.130 4.506 4.640 -0.006 0.000 0.197 122 D C 1.787 178.073 176.300 -0.024 0.000 0.987 122 D CA 1.595 55.587 54.000 -0.014 0.000 0.829 122 D CB -0.446 40.358 40.800 0.007 0.000 0.961 122 D HN 0.903 nan 8.370 nan 0.000 0.460 123 E N 0.514 120.701 120.200 -0.022 0.000 2.086 123 E HA -0.276 4.070 4.350 -0.006 0.000 0.200 123 E C 1.972 178.551 176.600 -0.036 0.000 1.012 123 E CA 1.345 57.730 56.400 -0.024 0.000 0.812 123 E CB 0.001 29.688 29.700 -0.022 0.000 0.743 123 E HN 0.265 nan 8.360 nan 0.000 0.453 124 Q N -0.083 119.685 119.800 -0.053 0.000 2.245 124 Q HA -0.087 4.250 4.340 -0.006 0.000 0.201 124 Q C 2.303 178.252 176.000 -0.085 0.000 0.955 124 Q CA 0.500 56.261 55.803 -0.071 0.000 0.870 124 Q CB 0.118 28.802 28.738 -0.089 0.000 0.945 124 Q HN 0.393 nan 8.270 nan 0.000 0.461 125 L N 0.361 121.529 121.223 -0.091 0.000 2.156 125 L HA -0.081 4.255 4.340 -0.006 0.000 0.208 125 L C 0.796 177.644 176.870 -0.038 0.000 1.095 125 L CA 0.883 55.668 54.840 -0.092 0.000 0.770 125 L CB 0.120 42.127 42.059 -0.087 0.000 0.914 125 L HN -0.059 nan 8.230 nan 0.000 0.439 126 K N 0.317 120.702 120.400 -0.026 0.000 2.737 126 K HA 0.076 4.392 4.320 -0.006 0.000 0.251 126 K C 0.225 176.813 176.600 -0.020 0.000 1.280 126 K CA 0.082 56.360 56.287 -0.014 0.000 1.219 126 K CB -0.011 32.484 32.500 -0.008 0.000 1.587 126 K HN 0.141 nan 8.250 nan 0.000 0.279 127 S N -1.749 113.935 115.700 -0.025 0.000 2.849 127 S HA 0.251 4.717 4.470 -0.006 0.000 0.226 127 S C 0.902 175.489 174.600 -0.023 0.000 0.809 127 S CA -0.392 57.795 58.200 -0.021 0.000 1.324 127 S CB 0.585 63.771 63.200 -0.024 0.000 1.275 127 S HN 0.439 nan 8.310 nan 0.000 0.585 128 G N 1.140 109.925 108.800 -0.026 0.000 2.192 128 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.193 128 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.193 128 G C 0.020 174.901 174.900 -0.033 0.000 0.999 128 G CA 0.190 45.279 45.100 -0.019 0.000 0.659 128 G HN 1.380 nan 8.290 nan 0.000 0.503 129 T N -1.819 112.698 114.554 -0.062 0.000 2.906 129 T HA 0.878 5.224 4.350 -0.006 0.000 0.295 129 T C -0.391 174.211 174.700 -0.164 0.000 1.061 129 T CA 0.084 62.131 62.100 -0.090 0.000 1.000 129 T CB 2.460 71.280 68.868 -0.081 0.000 1.103 129 T HN 1.722 nan 8.240 nan 0.000 0.486 130 A N 1.273 123.962 122.820 -0.218 0.000 2.330 130 A HA 0.733 5.049 4.320 -0.006 0.000 0.313 130 A C -0.191 177.204 177.584 -0.316 0.000 1.124 130 A CA -0.799 51.002 52.037 -0.392 0.000 0.774 130 A CB 1.197 19.787 19.000 -0.682 0.000 1.198 130 A HN 0.738 nan 8.150 nan 0.000 0.465 131 S N 1.514 117.041 115.700 -0.288 0.000 2.594 131 S HA 0.456 4.923 4.470 -0.006 0.000 0.322 131 S C -0.351 174.129 174.600 -0.200 0.000 1.085 131 S CA -0.414 57.655 58.200 -0.217 0.000 1.116 131 S CB 0.992 64.107 63.200 -0.142 0.000 0.979 131 S HN 0.591 nan 8.310 nan 0.000 0.465 132 V N 4.070 123.835 119.914 -0.249 0.000 2.407 132 V HA 0.431 4.547 4.120 -0.006 0.000 0.278 132 V C -0.108 176.043 176.094 0.094 0.000 1.037 132 V CA -0.618 61.606 62.300 -0.126 0.000 0.900 132 V CB 1.309 32.946 31.823 -0.311 0.000 0.983 132 V HN 0.581 nan 8.190 nan 0.000 0.459 133 V N 4.715 124.805 119.914 0.294 0.000 2.326 133 V HA 0.290 4.406 4.120 -0.006 0.000 0.281 133 V C -0.101 176.305 176.094 0.521 0.000 1.015 133 V CA -0.398 62.114 62.300 0.354 0.000 0.823 133 V CB 1.472 33.395 31.823 0.167 0.000 1.009 133 V HN 1.034 nan 8.190 nan 0.000 0.436 134 c N 7.515 126.407 118.600 0.487 0.000 2.303 134 c HA 0.790 5.356 4.570 -0.006 0.000 0.326 134 c C -0.411 173.828 174.090 0.247 0.000 1.285 134 c CA -0.615 55.895 56.329 0.303 0.000 1.675 134 c CB 0.356 42.870 42.510 0.005 0.000 2.289 134 c HN 0.817 nan 8.230 nan 0.000 0.512 135 L N 7.546 128.942 121.223 0.288 0.000 2.313 135 L HA 0.635 4.971 4.340 -0.006 0.000 0.283 135 L C -0.909 176.098 176.870 0.229 0.000 1.013 135 L CA -0.162 54.833 54.840 0.258 0.000 0.816 135 L CB 1.218 43.452 42.059 0.292 0.000 1.236 135 L HN 0.635 nan 8.230 nan 0.000 0.419 136 L N 4.920 126.247 121.223 0.173 0.000 2.262 136 L HA 0.447 4.783 4.340 -0.006 0.000 0.288 136 L C -0.482 176.594 176.870 0.344 0.000 1.035 136 L CA -0.467 54.449 54.840 0.127 0.000 0.820 136 L CB 1.099 43.049 42.059 -0.182 0.000 1.204 136 L HN 0.643 nan 8.230 nan 0.000 0.424 137 N N 3.338 122.231 118.700 0.322 0.000 2.424 137 N HA 0.247 4.983 4.740 -0.006 0.000 0.271 137 N C -0.478 175.214 175.510 0.302 0.000 0.985 137 N CA -0.226 52.997 53.050 0.288 0.000 0.921 137 N CB 0.585 39.189 38.487 0.194 0.000 1.149 137 N HN 0.403 nan 8.380 nan 0.000 0.492 138 N N 1.561 120.390 118.700 0.215 0.000 2.708 138 N HA -0.214 4.522 4.740 -0.006 0.000 0.255 138 N C -1.367 174.238 175.510 0.158 0.000 1.046 138 N CA 0.861 53.967 53.050 0.094 0.000 0.715 138 N CB -1.707 36.819 38.487 0.065 0.000 0.895 138 N HN 0.468 nan 8.380 nan 0.000 0.545 139 F N -1.752 118.231 119.950 0.055 0.000 2.575 139 F HA 0.848 5.371 4.527 -0.007 0.000 0.330 139 F C -0.243 175.705 175.800 0.246 0.000 1.056 139 F CA -1.544 56.475 58.000 0.031 0.000 0.964 139 F CB 1.266 40.132 39.000 -0.223 0.000 1.258 139 F HN 0.044 nan 8.300 nan 0.000 0.484 140 Y N 1.389 121.867 120.300 0.295 0.000 2.482 140 Y HA 0.581 5.127 4.550 -0.007 0.000 0.334 140 Y C -3.014 173.174 175.900 0.480 0.000 1.091 140 Y CA -2.354 55.939 58.100 0.321 0.000 1.027 140 Y CB 2.537 41.086 38.460 0.148 0.000 1.306 140 Y HN 0.448 nan 8.280 nan 0.000 0.446 141 P HA 0.317 nan 4.420 nan 0.000 0.293 141 P C 0.165 177.341 177.300 -0.206 0.000 1.304 141 P CA -0.265 62.258 63.100 -0.963 0.000 0.767 141 P CB 0.976 32.271 31.700 -0.675 0.000 1.247 142 R N -0.467 119.793 120.500 -0.399 0.000 2.092 142 R HA -0.070 4.266 4.340 -0.006 0.000 0.231 142 R C -0.042 176.231 176.300 -0.044 0.000 1.119 142 R CA 0.964 56.822 56.100 -0.403 0.000 0.970 142 R CB -0.434 29.372 30.300 -0.822 0.000 0.864 142 R HN 0.472 nan 8.270 nan 0.000 0.440 143 E N 0.580 120.721 120.200 -0.099 0.000 2.729 143 E HA 0.040 4.386 4.350 -0.006 0.000 0.246 143 E C -0.838 175.769 176.600 0.013 0.000 0.984 143 E CA 0.604 56.968 56.400 -0.061 0.000 0.951 143 E CB 0.965 30.593 29.700 -0.119 0.000 0.914 143 E HN 0.361 nan 8.360 nan 0.000 0.509 144 A N 3.603 126.445 122.820 0.036 0.000 2.532 144 A HA 0.749 5.065 4.320 -0.006 0.000 0.290 144 A C -1.079 176.487 177.584 -0.030 0.000 1.143 144 A CA -1.054 50.981 52.037 -0.004 0.000 0.728 144 A CB 1.408 20.386 19.000 -0.037 0.000 1.317 144 A HN 0.514 nan 8.150 nan 0.000 0.414 145 K N 0.367 120.738 120.400 -0.049 0.000 2.604 145 K HA 0.623 4.939 4.320 -0.006 0.000 0.247 145 K C -1.725 174.831 176.600 -0.072 0.000 0.956 145 K CA -0.424 55.836 56.287 -0.046 0.000 0.896 145 K CB 1.550 34.029 32.500 -0.034 0.000 1.131 145 K HN 0.317 nan 8.250 nan 0.000 0.440 146 V N 3.887 123.748 119.914 -0.090 0.000 2.407 146 V HA 0.268 4.384 4.120 -0.006 0.000 0.278 146 V C -0.236 175.756 176.094 -0.170 0.000 1.037 146 V CA -0.474 61.732 62.300 -0.156 0.000 0.900 146 V CB 1.208 32.897 31.823 -0.223 0.000 0.983 146 V HN 0.796 nan 8.190 nan 0.000 0.459 147 Q N 2.738 122.420 119.800 -0.197 0.000 2.309 147 Q HA 0.418 4.754 4.340 -0.006 0.000 0.264 147 Q C -1.424 174.456 176.000 -0.201 0.000 1.008 147 Q CA -0.509 55.223 55.803 -0.119 0.000 0.853 147 Q CB 2.566 31.279 28.738 -0.042 0.000 1.314 147 Q HN 0.720 nan 8.270 nan 0.000 0.448 148 W N 1.834 123.151 121.300 0.028 0.000 2.417 148 W HA 0.385 5.041 4.660 -0.007 0.000 0.317 148 W C -0.272 176.262 176.519 0.025 0.000 1.121 148 W CA -0.363 57.008 57.345 0.044 0.000 1.208 148 W CB 1.153 30.650 29.460 0.061 0.000 1.253 148 W HN 0.271 nan 8.180 nan 0.000 0.533 149 K N 2.576 123.165 120.400 0.315 0.000 2.637 149 K HA 0.403 4.719 4.320 -0.006 0.000 0.248 149 K C -1.342 175.310 176.600 0.087 0.000 0.971 149 K CA -0.700 55.674 56.287 0.146 0.000 0.858 149 K CB 1.862 34.401 32.500 0.067 0.000 1.170 149 K HN 0.127 nan 8.250 nan 0.000 0.443 150 V N 3.147 123.047 119.914 -0.023 0.000 2.383 150 V HA 0.113 4.229 4.120 -0.006 0.000 0.275 150 V C 0.100 176.085 176.094 -0.181 0.000 1.036 150 V CA -0.482 61.662 62.300 -0.261 0.000 0.889 150 V CB 1.095 32.689 31.823 -0.381 0.000 0.985 150 V HN 0.846 nan 8.190 nan 0.000 0.459 151 D N 4.175 124.470 120.400 -0.176 0.000 2.701 151 D HA -0.193 4.443 4.640 -0.006 0.000 0.235 151 D C 0.417 176.706 176.300 -0.018 0.000 1.155 151 D CA 0.947 54.923 54.000 -0.040 0.000 0.649 151 D CB -0.983 39.885 40.800 0.114 0.000 1.050 151 D HN 0.840 nan 8.370 nan 0.000 0.425 152 N N -1.753 116.930 118.700 -0.028 0.000 2.681 152 N HA -0.156 4.580 4.740 -0.006 0.000 0.259 152 N C -0.592 174.918 175.510 0.000 0.000 1.066 152 N CA 1.326 54.371 53.050 -0.008 0.000 0.717 152 N CB -1.154 37.329 38.487 -0.007 0.000 0.885 152 N HN 0.619 nan 8.380 nan 0.000 0.547 153 A N 0.647 123.467 122.820 0.001 0.000 2.466 153 A HA 0.545 4.861 4.320 -0.006 0.000 0.284 153 A C 0.140 177.735 177.584 0.018 0.000 1.049 153 A CA -0.652 51.384 52.037 -0.002 0.000 0.760 153 A CB 1.033 20.011 19.000 -0.037 0.000 1.274 153 A HN 0.218 nan 8.150 nan 0.000 0.412 154 L N 2.289 123.528 121.223 0.027 0.000 2.483 154 L HA 0.126 4.462 4.340 -0.006 0.000 0.275 154 L C 0.278 177.184 176.870 0.060 0.000 1.220 154 L CA -0.076 54.794 54.840 0.051 0.000 0.833 154 L CB 0.559 42.641 42.059 0.039 0.000 1.102 154 L HN 0.683 nan 8.230 nan 0.000 0.490 155 Q N 1.731 121.599 119.800 0.112 0.000 2.226 155 Q HA 0.519 4.855 4.340 -0.006 0.000 0.256 155 Q C -1.063 174.988 176.000 0.086 0.000 0.962 155 Q CA -0.496 55.364 55.803 0.095 0.000 0.887 155 Q CB 2.165 30.976 28.738 0.122 0.000 1.282 155 Q HN 0.510 nan 8.270 nan 0.000 0.449 156 S N -0.521 115.212 115.700 0.055 0.000 2.614 156 S HA 0.549 5.015 4.470 -0.006 0.000 0.275 156 S C 0.097 174.717 174.600 0.034 0.000 1.161 156 S CA -0.109 58.120 58.200 0.050 0.000 0.969 156 S CB 1.560 64.782 63.200 0.037 0.000 1.059 156 S HN 0.898 nan 8.310 nan 0.000 0.482 157 G N 2.828 111.651 108.800 0.038 0.000 2.198 157 G HA2 -0.245 3.711 3.960 -0.006 0.000 0.257 157 G HA3 -0.245 3.711 3.960 -0.006 0.000 0.257 157 G C -0.010 174.895 174.900 0.008 0.000 1.042 157 G CA 0.413 45.527 45.100 0.024 0.000 0.791 157 G HN 0.807 nan 8.290 nan 0.000 0.502 158 N N -0.811 117.891 118.700 0.002 0.000 2.167 158 N HA 0.279 5.016 4.740 -0.006 0.000 0.234 158 N C 0.293 175.759 175.510 -0.073 0.000 1.312 158 N CA 0.559 53.586 53.050 -0.039 0.000 0.861 158 N CB 0.184 38.636 38.487 -0.060 0.000 1.217 158 N HN 0.935 nan 8.380 nan 0.000 0.504 159 S N -0.394 115.304 115.700 -0.005 0.000 2.599 159 S HA 0.689 5.155 4.470 -0.006 0.000 0.294 159 S C -0.998 173.652 174.600 0.084 0.000 1.094 159 S CA -0.601 57.621 58.200 0.036 0.000 0.931 159 S CB 2.416 65.746 63.200 0.216 0.000 1.093 159 S HN 0.102 nan 8.310 nan 0.000 0.488 160 Q N 0.611 120.474 119.800 0.105 0.000 2.271 160 Q HA 0.400 4.736 4.340 -0.006 0.000 0.268 160 Q C -1.332 174.736 176.000 0.114 0.000 1.021 160 Q CA -0.444 55.413 55.803 0.089 0.000 0.802 160 Q CB 2.590 31.359 28.738 0.051 0.000 1.282 160 Q HN 0.738 nan 8.270 nan 0.000 0.431 161 E N 0.809 121.070 120.200 0.101 0.000 2.283 161 E HA 0.514 4.860 4.350 -0.006 0.000 0.271 161 E C -0.761 175.888 176.600 0.081 0.000 1.031 161 E CA -0.492 55.969 56.400 0.101 0.000 0.868 161 E CB 1.693 31.447 29.700 0.090 0.000 1.094 161 E HN 0.270 nan 8.360 nan 0.000 0.401 162 S N 1.579 117.332 115.700 0.088 0.000 2.737 162 S HA 0.275 4.742 4.470 -0.006 0.000 0.269 162 S C -1.258 173.395 174.600 0.089 0.000 1.150 162 S CA -0.681 57.563 58.200 0.075 0.000 1.077 162 S CB 0.553 63.790 63.200 0.062 0.000 1.075 162 S HN 0.240 nan 8.310 nan 0.000 0.476 163 V N 4.703 124.666 119.914 0.082 0.000 2.439 163 V HA 0.529 4.645 4.120 -0.006 0.000 0.282 163 V C 1.113 177.267 176.094 0.101 0.000 1.039 163 V CA -0.665 61.692 62.300 0.096 0.000 0.913 163 V CB 1.360 33.213 31.823 0.050 0.000 0.983 163 V HN 0.936 nan 8.190 nan 0.000 0.460 164 T N 1.727 116.349 114.554 0.113 0.000 2.856 164 T HA 0.217 4.563 4.350 -0.006 0.000 0.306 164 T C 0.132 174.924 174.700 0.153 0.000 1.062 164 T CA -0.613 61.547 62.100 0.100 0.000 1.083 164 T CB 0.661 69.562 68.868 0.054 0.000 0.984 164 T HN 0.623 nan 8.240 nan 0.000 0.542 165 E N 1.167 121.442 120.200 0.125 0.000 2.404 165 E HA 0.026 4.372 4.350 -0.006 0.000 0.261 165 E C 0.379 176.936 176.600 -0.072 0.000 1.074 165 E CA -0.083 56.411 56.400 0.157 0.000 0.917 165 E CB 0.434 30.277 29.700 0.238 0.000 0.965 165 E HN 0.771 nan 8.360 nan 0.000 0.433 166 Q N 1.681 121.229 119.800 -0.420 0.000 2.304 166 Q HA -0.109 4.227 4.340 -0.006 0.000 0.301 166 Q C -0.136 175.418 176.000 -0.743 0.000 1.063 166 Q CA 0.331 55.506 55.803 -1.046 0.000 0.947 166 Q CB 0.531 28.391 28.738 -1.463 0.000 1.201 166 Q HN 0.359 nan 8.270 nan 0.000 0.389 167 D N 1.827 121.902 120.400 -0.542 0.000 2.351 167 D HA -0.022 4.614 4.640 -0.006 0.000 0.251 167 D C 0.527 176.713 176.300 -0.190 0.000 1.137 167 D CA 0.225 54.063 54.000 -0.270 0.000 0.879 167 D CB 1.060 41.732 40.800 -0.213 0.000 1.181 167 D HN 0.706 nan 8.370 nan 0.000 0.448 168 S N 3.651 119.325 115.700 -0.044 0.000 2.555 168 S HA -0.046 4.420 4.470 -0.006 0.000 0.230 168 S C 1.140 175.743 174.600 0.004 0.000 0.978 168 S CA 0.442 58.668 58.200 0.042 0.000 0.934 168 S CB 0.223 63.488 63.200 0.109 0.000 0.766 168 S HN 0.419 nan 8.310 nan 0.000 0.533 169 K N 1.178 121.557 120.400 -0.035 0.000 2.329 169 K HA 0.141 4.458 4.320 -0.006 0.000 0.198 169 K C 0.164 176.729 176.600 -0.059 0.000 1.085 169 K CA 1.309 57.577 56.287 -0.033 0.000 0.961 169 K CB 0.046 32.530 32.500 -0.026 0.000 0.971 169 K HN 0.682 nan 8.250 nan 0.000 0.502 170 D N -1.446 118.898 120.400 -0.092 0.000 2.556 170 D HA 0.126 4.762 4.640 -0.006 0.000 0.237 170 D C -0.361 175.835 176.300 -0.173 0.000 1.296 170 D CA -0.190 53.744 54.000 -0.111 0.000 0.807 170 D CB 0.753 41.506 40.800 -0.079 0.000 1.084 170 D HN -0.178 nan 8.370 nan 0.000 0.510 171 S N -0.705 114.855 115.700 -0.234 0.000 3.586 171 S HA -0.186 4.280 4.470 -0.006 0.000 0.309 171 S C 0.532 174.895 174.600 -0.396 0.000 1.195 171 S CA 1.058 59.054 58.200 -0.340 0.000 0.895 171 S CB -2.555 60.464 63.200 -0.303 0.000 0.983 171 S HN 0.809 nan 8.310 nan 0.000 0.563 172 T N -1.250 113.083 114.554 -0.368 0.000 2.936 172 T HA 0.773 5.119 4.350 -0.006 0.000 0.282 172 T C -0.255 174.066 174.700 -0.632 0.000 1.003 172 T CA -0.663 61.236 62.100 -0.336 0.000 1.005 172 T CB 1.112 69.888 68.868 -0.154 0.000 1.097 172 T HN 0.162 nan 8.240 nan 0.000 0.532 173 Y N -0.516 119.536 120.300 -0.413 0.000 2.602 173 Y HA 0.665 5.211 4.550 -0.007 0.000 0.330 173 Y C 0.633 176.212 175.900 -0.535 0.000 1.114 173 Y CA -0.946 56.836 58.100 -0.531 0.000 1.182 173 Y CB 2.225 40.258 38.460 -0.711 0.000 1.305 173 Y HN 0.704 nan 8.280 nan 0.000 0.502 174 S N 1.478 117.143 115.700 -0.059 0.000 2.538 174 S HA 0.661 5.127 4.470 -0.006 0.000 0.288 174 S C -1.565 173.186 174.600 0.252 0.000 1.108 174 S CA -0.696 57.592 58.200 0.146 0.000 0.971 174 S CB 1.413 64.673 63.200 0.100 0.000 1.041 174 S HN 0.545 nan 8.310 nan 0.000 0.483 175 L N 2.647 124.123 121.223 0.421 0.000 2.354 175 L HA 0.855 5.191 4.340 -0.006 0.000 0.264 175 L C -0.924 176.066 176.870 0.199 0.000 1.008 175 L CA -0.275 54.747 54.840 0.303 0.000 0.819 175 L CB 2.026 44.318 42.059 0.388 0.000 1.339 175 L HN 0.747 nan 8.230 nan 0.000 0.420 176 S N 1.617 117.409 115.700 0.154 0.000 2.736 176 S HA 0.491 4.958 4.470 -0.006 0.000 0.285 176 S C -0.919 173.775 174.600 0.156 0.000 1.163 176 S CA -0.562 57.724 58.200 0.144 0.000 1.025 176 S CB 1.606 64.871 63.200 0.109 0.000 1.030 176 S HN 0.567 nan 8.310 nan 0.000 0.486 177 S N 2.390 118.210 115.700 0.201 0.000 2.489 177 S HA 0.756 5.222 4.470 -0.006 0.000 0.291 177 S C -0.594 174.257 174.600 0.419 0.000 1.151 177 S CA -0.238 58.138 58.200 0.293 0.000 1.082 177 S CB 0.879 64.257 63.200 0.297 0.000 1.019 177 S HN 0.821 nan 8.310 nan 0.000 0.492 178 T N 4.802 119.540 114.554 0.307 0.000 2.881 178 T HA 0.399 4.745 4.350 -0.006 0.000 0.291 178 T C -1.087 173.572 174.700 -0.069 0.000 0.990 178 T CA -0.444 61.748 62.100 0.153 0.000 0.976 178 T CB 1.133 70.036 68.868 0.059 0.000 0.970 178 T HN 0.481 nan 8.240 nan 0.000 0.438 179 L N 3.673 124.644 121.223 -0.421 0.000 2.275 179 L HA 0.640 4.976 4.340 -0.006 0.000 0.288 179 L C -0.287 176.354 176.870 -0.381 0.000 1.046 179 L CA 0.312 54.763 54.840 -0.649 0.000 0.805 179 L CB 1.122 42.343 42.059 -1.396 0.000 1.193 179 L HN 0.586 nan 8.230 nan 0.000 0.426 180 T N 6.725 121.131 114.554 -0.246 0.000 2.791 180 T HA 0.667 5.013 4.350 -0.006 0.000 0.288 180 T C -0.484 174.136 174.700 -0.134 0.000 0.999 180 T CA -0.258 61.736 62.100 -0.176 0.000 0.952 180 T CB 0.584 69.381 68.868 -0.118 0.000 0.938 180 T HN 0.443 nan 8.240 nan 0.000 0.444 181 L N 1.967 123.117 121.223 -0.122 0.000 2.333 181 L HA 0.644 4.980 4.340 -0.006 0.000 0.263 181 L C 0.646 177.495 176.870 -0.034 0.000 1.014 181 L CA -1.256 53.553 54.840 -0.051 0.000 0.820 181 L CB 2.012 44.076 42.059 0.008 0.000 1.352 181 L HN 0.626 nan 8.230 nan 0.000 0.421 182 S N -0.622 115.080 115.700 0.003 0.000 2.579 182 S HA 0.076 4.543 4.470 -0.006 0.000 0.275 182 S C 0.777 175.411 174.600 0.055 0.000 1.345 182 S CA -0.457 57.751 58.200 0.013 0.000 1.031 182 S CB 0.945 64.159 63.200 0.023 0.000 0.892 182 S HN 0.759 nan 8.310 nan 0.000 0.529 183 K N 0.995 121.420 120.400 0.042 0.000 2.360 183 K HA -0.118 4.198 4.320 -0.006 0.000 0.201 183 K C 1.951 178.631 176.600 0.134 0.000 1.046 183 K CA 1.105 57.448 56.287 0.094 0.000 0.940 183 K CB -0.673 31.856 32.500 0.049 0.000 0.748 183 K HN 0.778 nan 8.250 nan 0.000 0.465 184 A N 1.114 123.990 122.820 0.093 0.000 1.897 184 A HA -0.117 4.199 4.320 -0.006 0.000 0.215 184 A C 1.529 179.181 177.584 0.113 0.000 1.181 184 A CA 1.597 53.685 52.037 0.086 0.000 0.620 184 A CB -0.232 18.802 19.000 0.057 0.000 0.821 184 A HN 0.307 nan 8.150 nan 0.000 0.443 185 D N -1.932 118.545 120.400 0.128 0.000 2.194 185 D HA -0.059 4.577 4.640 -0.006 0.000 0.204 185 D C 1.622 178.067 176.300 0.241 0.000 0.964 185 D CA 1.052 55.148 54.000 0.160 0.000 0.846 185 D CB -0.358 40.508 40.800 0.110 0.000 0.962 185 D HN 0.558 nan 8.370 nan 0.000 0.490 186 Y N 1.928 122.292 120.300 0.106 0.000 2.163 186 Y HA -0.103 4.444 4.550 -0.005 0.000 0.288 186 Y C 1.880 177.894 175.900 0.190 0.000 1.136 186 Y CA 1.512 59.692 58.100 0.135 0.000 1.147 186 Y CB -0.044 38.398 38.460 -0.029 0.000 0.987 186 Y HN -0.095 nan 8.280 nan 0.000 0.509 187 E N 0.428 120.702 120.200 0.124 0.000 2.463 187 E HA -0.159 4.188 4.350 -0.006 0.000 0.201 187 E C 0.871 177.464 176.600 -0.012 0.000 1.045 187 E CA 0.969 57.382 56.400 0.022 0.000 0.872 187 E CB -0.111 29.644 29.700 0.091 0.000 0.797 187 E HN 0.547 nan 8.360 nan 0.000 0.538 188 K N -0.081 120.342 120.400 0.038 0.000 2.758 188 K HA 0.150 4.466 4.320 -0.006 0.000 0.208 188 K C -0.474 176.043 176.600 -0.139 0.000 1.091 188 K CA -0.175 56.098 56.287 -0.024 0.000 1.059 188 K CB 0.451 32.950 32.500 -0.002 0.000 0.801 188 K HN -0.034 nan 8.250 nan 0.000 0.470 189 H N -0.954 118.068 119.070 -0.080 0.000 3.046 189 H HA 0.267 4.820 4.556 -0.006 0.000 0.361 189 H C -0.087 175.131 175.328 -0.183 0.000 1.235 189 H CA -0.140 55.819 56.048 -0.149 0.000 1.146 189 H CB 2.525 32.161 29.762 -0.210 0.000 1.859 189 H HN 0.146 nan 8.280 nan 0.000 0.548 190 K N 1.272 121.606 120.400 -0.110 0.000 2.424 190 K HA 0.259 4.575 4.320 -0.006 0.000 0.198 190 K C 0.783 177.338 176.600 -0.074 0.000 1.190 190 K CA 1.110 57.358 56.287 -0.065 0.000 0.935 190 K CB 0.159 32.627 32.500 -0.053 0.000 1.087 190 K HN 0.337 nan 8.250 nan 0.000 0.524 191 V N -0.271 119.532 119.914 -0.184 0.000 2.364 191 V HA 0.700 4.816 4.120 -0.006 0.000 0.272 191 V C -1.001 174.906 176.094 -0.311 0.000 1.036 191 V CA -1.083 61.139 62.300 -0.131 0.000 0.880 191 V CB -0.094 31.682 31.823 -0.078 0.000 0.991 191 V HN 0.303 nan 8.190 nan 0.000 0.460 192 Y N 3.723 124.098 120.300 0.124 0.000 2.345 192 Y HA 0.785 5.332 4.550 -0.006 0.000 0.331 192 Y C 0.458 176.496 175.900 0.229 0.000 0.959 192 Y CA -0.304 57.922 58.100 0.210 0.000 1.204 192 Y CB 1.978 40.589 38.460 0.251 0.000 1.135 192 Y HN 1.006 nan 8.280 nan 0.000 0.477 193 A N 2.437 125.457 122.820 0.334 0.000 2.343 193 A HA 0.651 4.968 4.320 -0.006 0.000 0.316 193 A C -1.284 176.304 177.584 0.006 0.000 1.104 193 A CA -0.643 51.485 52.037 0.152 0.000 0.768 193 A CB 0.896 19.932 19.000 0.061 0.000 1.213 193 A HN 0.810 nan 8.150 nan 0.000 0.456 194 c N 2.517 121.001 118.600 -0.193 0.000 2.303 194 c HA 0.749 5.315 4.570 -0.006 0.000 0.326 194 c C -0.149 173.769 174.090 -0.288 0.000 1.285 194 c CA -0.245 55.787 56.329 -0.496 0.000 1.675 194 c CB 0.128 42.313 42.510 -0.542 0.000 2.289 194 c HN 0.901 nan 8.230 nan 0.000 0.512 195 E N 4.810 124.840 120.200 -0.283 0.000 2.279 195 E HA 0.554 4.900 4.350 -0.006 0.000 0.252 195 E C -1.515 174.985 176.600 -0.167 0.000 0.894 195 E CA -0.552 55.742 56.400 -0.177 0.000 0.785 195 E CB 1.072 30.703 29.700 -0.115 0.000 1.237 195 E HN 0.396 nan 8.360 nan 0.000 0.418 196 V N 3.311 123.133 119.914 -0.155 0.000 2.432 196 V HA 0.347 4.464 4.120 -0.006 0.000 0.275 196 V C 0.442 176.480 176.094 -0.093 0.000 1.043 196 V CA -0.271 61.944 62.300 -0.142 0.000 0.925 196 V CB 1.138 32.861 31.823 -0.166 0.000 0.985 196 V HN 0.839 nan 8.190 nan 0.000 0.466 197 T N 1.568 116.077 114.554 -0.075 0.000 2.756 197 T HA 0.637 4.983 4.350 -0.006 0.000 0.290 197 T C -0.716 173.974 174.700 -0.016 0.000 0.985 197 T CA -0.554 61.519 62.100 -0.045 0.000 0.955 197 T CB 0.810 69.647 68.868 -0.050 0.000 0.930 197 T HN 0.807 nan 8.240 nan 0.000 0.451 198 H N 1.288 120.298 119.070 -0.099 0.000 2.865 198 H HA 0.398 4.950 4.556 -0.007 0.000 0.372 198 H C 1.030 176.333 175.328 -0.042 0.000 1.173 198 H CA -0.760 55.234 56.048 -0.090 0.000 1.147 198 H CB 2.388 32.074 29.762 -0.127 0.000 1.805 198 H HN 0.659 nan 8.280 nan 0.000 0.553 199 Q N 1.878 121.379 119.800 -0.499 0.000 2.119 199 Q HA -0.056 4.280 4.340 -0.006 0.000 0.201 199 Q C 1.337 177.364 176.000 0.044 0.000 0.972 199 Q CA 1.632 57.314 55.803 -0.202 0.000 0.847 199 Q CB -0.246 28.341 28.738 -0.252 0.000 0.903 199 Q HN 0.924 nan 8.270 nan 0.000 0.433 200 G N 0.204 109.216 108.800 0.353 0.000 2.848 200 G HA2 0.110 4.066 3.960 -0.006 0.000 0.208 200 G HA3 0.110 4.066 3.960 -0.006 0.000 0.208 200 G C 0.265 175.270 174.900 0.175 0.000 1.152 200 G CA -0.143 45.144 45.100 0.312 0.000 0.789 200 G HN 0.160 nan 8.290 nan 0.000 0.531 201 L N 0.482 121.798 121.223 0.154 0.000 2.296 201 L HA 0.308 4.644 4.340 -0.006 0.000 0.286 201 L C 1.546 178.435 176.870 0.032 0.000 1.023 201 L CA -0.538 54.341 54.840 0.065 0.000 0.812 201 L CB 1.943 44.031 42.059 0.048 0.000 1.223 201 L HN 0.073 nan 8.230 nan 0.000 0.421 202 S N 1.500 117.210 115.700 0.016 0.000 2.383 202 S HA -0.046 4.421 4.470 -0.006 0.000 0.227 202 S C 0.618 175.216 174.600 -0.004 0.000 1.026 202 S CA 1.106 59.309 58.200 0.006 0.000 0.981 202 S CB 0.146 63.348 63.200 0.003 0.000 0.818 202 S HN 0.801 nan 8.310 nan 0.000 0.472 203 S N 0.168 115.862 115.700 -0.010 0.000 2.543 203 S HA 0.559 5.025 4.470 -0.006 0.000 0.273 203 S C -3.360 171.225 174.600 -0.026 0.000 1.152 203 S CA -1.384 56.805 58.200 -0.018 0.000 0.910 203 S CB 0.968 64.157 63.200 -0.018 0.000 1.105 203 S HN 0.014 nan 8.310 nan 0.000 0.465 204 P HA 0.046 nan 4.420 nan 0.000 0.252 204 P C 0.221 177.489 177.300 -0.053 0.000 1.147 204 P CA 0.053 63.125 63.100 -0.046 0.000 0.779 204 P CB -0.129 31.542 31.700 -0.049 0.000 0.733 205 V N 2.071 121.947 119.914 -0.063 0.000 2.614 205 V HA 0.496 4.612 4.120 -0.006 0.000 0.291 205 V C 0.127 176.168 176.094 -0.089 0.000 1.049 205 V CA 0.020 62.276 62.300 -0.074 0.000 1.038 205 V CB 1.371 33.144 31.823 -0.084 0.000 0.980 205 V HN 0.572 nan 8.190 nan 0.000 0.481 206 T N 5.068 119.573 114.554 -0.082 0.000 2.809 206 T HA 0.430 4.776 4.350 -0.006 0.000 0.284 206 T C -0.693 173.958 174.700 -0.083 0.000 0.992 206 T CA -0.689 61.358 62.100 -0.090 0.000 0.957 206 T CB 1.072 69.897 68.868 -0.071 0.000 0.942 206 T HN 1.015 nan 8.240 nan 0.000 0.439 207 K N 3.513 123.855 120.400 -0.096 0.000 2.323 207 K HA 0.620 4.936 4.320 -0.006 0.000 0.259 207 K C -0.636 175.940 176.600 -0.040 0.000 0.947 207 K CA -0.546 55.692 56.287 -0.081 0.000 0.819 207 K CB 1.403 33.834 32.500 -0.115 0.000 1.109 207 K HN 0.854 nan 8.250 nan 0.000 0.429 208 S N 0.608 116.307 115.700 -0.002 0.000 2.697 208 S HA 0.861 5.327 4.470 -0.006 0.000 0.289 208 S C -0.674 173.974 174.600 0.080 0.000 1.149 208 S CA -0.891 57.348 58.200 0.065 0.000 0.850 208 S CB 1.363 64.605 63.200 0.070 0.000 1.151 208 S HN 0.399 nan 8.310 nan 0.000 0.491 209 F N 0.194 120.232 119.950 0.147 0.000 2.588 209 F HA 0.822 5.345 4.527 -0.006 0.000 0.310 209 F C -0.453 175.451 175.800 0.174 0.000 1.082 209 F CA -1.370 56.713 58.000 0.138 0.000 0.929 209 F CB 0.991 40.080 39.000 0.149 0.000 1.254 209 F HN 0.804 nan 8.300 nan 0.000 0.455 210 N N 0.000 118.776 118.700 0.126 0.000 1.763 210 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 210 N CA 0.000 53.124 53.050 0.124 0.000 0.885 210 N CB 0.000 38.526 38.487 0.065 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667