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 2r6v_1_A DATA FIRST_RESID -9 DATA SEQUENCE HHHENLYFQG XEGYRLLYPX RTYLIVSGHG EETNVXAADW VTVVSFDPFI DATA SEQUENCE VGVAVAPKRT THKLIKKYGE FVISVPSLDV LRDVWIAGTK KGPSKLKEXS DATA SEQUENCE VTLIPSKKVK VPSIEEALAN IECRVIDARS YGDHTFFVGE VVGYTYKDYA DATA SEQUENCE FEKGKPNLKA KFLAHVSWSE FVTFSEKVHK AE 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 -9 H HA 0.000 nan 4.556 nan 0.000 0.296 -9 H C 0.000 174.984 175.328 -0.574 0.000 0.993 -9 H CA 0.000 55.767 56.048 -0.469 0.000 1.023 -9 H CB 0.000 29.229 29.762 -0.888 0.000 1.292 -8 H N 1.270 119.914 119.070 -0.709 0.000 2.821 -8 H HA 0.270 4.828 4.556 0.003 0.000 0.373 -8 H C -0.495 174.557 175.328 -0.459 0.000 1.165 -8 H CA -0.845 54.976 56.048 -0.379 0.000 1.154 -8 H CB 1.191 30.810 29.762 -0.239 0.000 1.765 -8 H HN 0.538 nan 8.280 nan 0.000 0.549 -7 H N 1.840 120.898 119.070 -0.020 0.000 3.016 -7 H HA -0.056 4.503 4.556 0.003 0.000 0.345 -7 H C -0.038 175.245 175.328 -0.074 0.000 1.066 -7 H CA 0.293 56.373 56.048 0.053 0.000 1.390 -7 H CB 0.717 30.609 29.762 0.216 0.000 1.344 -7 H HN 0.877 nan 8.280 nan 0.000 0.605 -6 E N 3.185 123.319 120.200 -0.111 0.000 2.418 -6 E HA -0.099 4.253 4.350 0.003 0.000 0.261 -6 E C -0.050 176.579 176.600 0.048 0.000 1.070 -6 E CA -0.240 56.127 56.400 -0.055 0.000 0.931 -6 E CB 0.336 29.980 29.700 -0.093 0.000 0.954 -6 E HN 0.658 nan 8.360 nan 0.000 0.439 -5 N N 0.268 118.882 118.700 -0.142 0.000 2.754 -5 N HA -0.200 4.542 4.740 0.003 0.000 0.248 -5 N C -1.001 174.061 175.510 -0.748 0.000 1.093 -5 N CA 0.658 53.443 53.050 -0.441 0.000 0.699 -5 N CB -1.250 37.090 38.487 -0.244 0.000 1.016 -5 N HN 0.533 nan 8.380 nan 0.000 0.552 -4 L N 1.293 122.247 121.223 -0.448 0.000 2.328 -4 L HA 0.252 4.594 4.340 0.003 0.000 0.280 -4 L C 0.878 177.513 176.870 -0.391 0.000 1.111 -4 L CA -0.337 54.285 54.840 -0.364 0.000 0.909 -4 L CB 0.034 41.997 42.059 -0.160 0.000 1.277 -4 L HN 0.029 nan 8.230 nan 0.000 0.433 -3 Y N 3.655 123.839 120.300 -0.194 0.000 2.263 -3 Y HA 0.025 4.577 4.550 0.003 0.000 0.292 -3 Y C 0.543 176.169 175.900 -0.457 0.000 1.130 -3 Y CA 0.665 58.537 58.100 -0.379 0.000 1.179 -3 Y CB -0.480 37.641 38.460 -0.564 0.000 0.998 -3 Y HN 0.357 nan 8.280 nan 0.000 0.532 -2 F N 1.463 121.446 119.950 0.055 0.000 2.334 -2 F HA 0.301 4.830 4.527 0.003 0.000 0.367 -2 F C 0.490 176.228 175.800 -0.103 0.000 1.115 -2 F CA -1.652 56.340 58.000 -0.014 0.000 1.116 -2 F CB 0.380 39.382 39.000 0.004 0.000 1.230 -2 F HN -0.120 nan 8.300 nan 0.000 0.484 -1 Q N 2.406 122.200 119.800 -0.010 0.000 2.286 -1 Q HA 0.472 4.814 4.340 0.003 0.000 0.290 -1 Q C 0.167 176.105 176.000 -0.103 0.000 1.049 -1 Q CA 0.500 56.173 55.803 -0.215 0.000 0.923 -1 Q CB 0.608 29.204 28.738 -0.237 0.000 1.183 -1 Q HN 0.979 nan 8.270 nan 0.000 0.383 3 G N 0.884 109.570 108.800 -0.189 0.000 2.442 3 G HA2 -0.327 3.635 3.960 0.003 0.000 0.219 3 G HA3 -0.327 3.635 3.960 0.003 0.000 0.219 3 G C 1.207 176.077 174.900 -0.050 0.000 1.141 3 G CA 1.617 46.664 45.100 -0.089 0.000 0.763 3 G HN 0.668 nan 8.290 nan 0.000 0.554 4 Y N 0.640 120.947 120.300 0.012 0.000 2.403 4 Y HA 0.081 4.633 4.550 0.003 0.000 0.291 4 Y C 2.496 178.486 175.900 0.150 0.000 1.143 4 Y CA 0.592 58.717 58.100 0.042 0.000 1.257 4 Y CB -0.465 38.028 38.460 0.055 0.000 0.984 4 Y HN 0.068 nan 8.280 nan 0.000 0.550 5 R N 0.825 121.278 120.500 -0.077 0.000 2.193 5 R HA -0.056 4.286 4.340 0.003 0.000 0.229 5 R C 1.926 178.322 176.300 0.160 0.000 1.110 5 R CA 1.294 57.394 56.100 -0.001 0.000 0.988 5 R CB -0.475 29.701 30.300 -0.207 0.000 0.871 5 R HN 0.465 nan 8.270 nan 0.000 0.458 6 L N 0.455 121.739 121.223 0.101 0.000 2.353 6 L HA -0.147 4.195 4.340 0.003 0.000 0.220 6 L C 1.565 178.507 176.870 0.120 0.000 1.133 6 L CA 0.529 55.420 54.840 0.085 0.000 0.798 6 L CB -0.179 41.901 42.059 0.036 0.000 0.922 6 L HN 0.162 nan 8.230 nan 0.000 0.445 7 L N -1.642 119.700 121.223 0.197 0.000 2.567 7 L HA 0.081 4.423 4.340 0.003 0.000 0.225 7 L C 0.608 177.542 176.870 0.106 0.000 1.119 7 L CA 0.566 55.481 54.840 0.125 0.000 0.871 7 L CB -1.004 41.093 42.059 0.063 0.000 1.036 7 L HN 0.078 nan 8.230 nan 0.000 0.459 8 Y N 0.747 121.096 120.300 0.083 0.000 2.316 8 Y HA 0.361 4.913 4.550 0.003 0.000 0.324 8 Y C -1.224 174.700 175.900 0.039 0.000 1.267 8 Y CA -2.250 55.896 58.100 0.076 0.000 1.311 8 Y CB -0.379 38.121 38.460 0.066 0.000 1.267 8 Y HN 0.013 nan 8.280 nan 0.000 0.516 12 T N 2.812 117.261 114.554 -0.175 0.000 2.779 12 T HA 0.678 5.029 4.350 0.003 0.000 0.280 12 T C -0.679 173.852 174.700 -0.281 0.000 0.987 12 T CA -0.346 61.708 62.100 -0.077 0.000 0.966 12 T CB 0.600 69.547 68.868 0.132 0.000 0.933 12 T HN 0.243 nan 8.240 nan 0.000 0.442 13 Y N 1.106 121.504 120.300 0.163 0.000 2.650 13 Y HA 0.716 5.268 4.550 0.003 0.000 0.331 13 Y C 0.034 175.996 175.900 0.102 0.000 1.082 13 Y CA -1.501 56.685 58.100 0.145 0.000 1.171 13 Y CB 1.095 39.650 38.460 0.158 0.000 1.326 13 Y HN 0.366 nan 8.280 nan 0.000 0.513 14 L N 2.451 123.836 121.223 0.269 0.000 2.334 14 L HA 0.510 4.852 4.340 0.003 0.000 0.273 14 L C -1.148 175.817 176.870 0.159 0.000 1.013 14 L CA -0.863 54.073 54.840 0.160 0.000 0.816 14 L CB 1.581 43.707 42.059 0.112 0.000 1.278 14 L HN 0.367 nan 8.230 nan 0.000 0.431 15 I N 3.276 123.909 120.570 0.105 0.000 2.382 15 I HA 0.318 4.489 4.170 0.003 0.000 0.286 15 I C -0.073 176.085 176.117 0.068 0.000 1.002 15 I CA -0.550 60.804 61.300 0.090 0.000 1.135 15 I CB 1.671 39.678 38.000 0.012 0.000 1.288 15 I HN 0.160 nan 8.210 nan 0.000 0.448 16 V N 5.998 125.967 119.914 0.092 0.000 2.509 16 V HA 0.659 4.781 4.120 0.003 0.000 0.284 16 V C 0.489 176.622 176.094 0.066 0.000 1.047 16 V CA -0.270 62.068 62.300 0.063 0.000 0.952 16 V CB 1.398 33.255 31.823 0.057 0.000 0.988 16 V HN 0.952 nan 8.190 nan 0.000 0.469 17 S N 2.290 118.007 115.700 0.029 0.000 2.638 17 S HA 0.949 5.421 4.470 0.003 0.000 0.274 17 S C -0.043 174.546 174.600 -0.019 0.000 1.157 17 S CA -0.138 58.074 58.200 0.019 0.000 0.826 17 S CB 1.615 64.815 63.200 0.000 0.000 1.139 17 S HN 2.220 nan 8.310 nan 0.000 0.474 18 G N 0.741 109.511 108.800 -0.049 0.000 2.796 18 G HA2 0.285 4.247 3.960 0.003 0.000 0.226 18 G HA3 0.285 4.247 3.960 0.003 0.000 0.226 18 G C -0.676 174.018 174.900 -0.343 0.000 1.381 18 G CA 0.633 45.589 45.100 -0.239 0.000 0.867 18 G HN 2.568 nan 8.290 nan 0.000 0.552 19 H N -2.798 116.074 119.070 -0.330 0.000 2.981 19 H HA 0.792 5.350 4.556 0.003 0.000 0.327 19 H C 0.966 176.209 175.328 -0.142 0.000 1.342 19 H CA 0.579 56.492 56.048 -0.226 0.000 1.123 19 H CB 0.834 30.427 29.762 -0.282 0.000 1.851 19 H HN 2.527 nan 8.280 nan 0.000 0.531 20 G N 0.510 109.423 108.800 0.187 0.000 2.574 20 G HA2 -0.370 3.591 3.960 0.003 0.000 0.286 20 G HA3 -0.370 3.591 3.960 0.003 0.000 0.286 20 G C 0.826 175.758 174.900 0.054 0.000 1.212 20 G CA 0.684 45.856 45.100 0.119 0.000 0.979 20 G HN 0.843 nan 8.290 nan 0.000 0.557 21 E N 1.252 121.480 120.200 0.048 0.000 2.338 21 E HA -0.002 4.350 4.350 0.003 0.000 0.197 21 E C 2.118 178.726 176.600 0.014 0.000 1.007 21 E CA 1.189 57.605 56.400 0.027 0.000 0.849 21 E CB -0.051 29.666 29.700 0.029 0.000 0.774 21 E HN 0.700 nan 8.360 nan 0.000 0.506 22 E N 0.295 120.495 120.200 -0.000 0.000 2.479 22 E HA 0.028 4.380 4.350 0.003 0.000 0.193 22 E C -0.086 176.496 176.600 -0.030 0.000 1.049 22 E CA -0.003 56.390 56.400 -0.012 0.000 0.870 22 E CB 0.412 30.108 29.700 -0.007 0.000 0.944 22 E HN -0.016 nan 8.360 nan 0.000 0.492 23 T N 1.870 116.407 114.554 -0.028 0.000 2.902 23 T HA 0.081 4.433 4.350 0.003 0.000 0.301 23 T C -0.056 174.640 174.700 -0.008 0.000 1.012 23 T CA 0.182 62.269 62.100 -0.021 0.000 1.151 23 T CB 0.334 69.201 68.868 -0.003 0.000 0.946 23 T HN 0.045 nan 8.240 nan 0.000 0.542 24 N N 1.439 120.136 118.700 -0.005 0.000 2.357 24 N HA 0.701 5.443 4.740 0.003 0.000 0.284 24 N C -1.269 174.244 175.510 0.004 0.000 1.236 24 N CA -0.636 52.413 53.050 -0.001 0.000 0.774 24 N CB 1.711 40.199 38.487 0.000 0.000 1.534 24 N HN 0.335 nan 8.380 nan 0.000 0.478 28 A N 1.100 123.983 122.820 0.106 0.000 2.437 28 A HA 0.694 5.016 4.320 0.003 0.000 0.293 28 A C -0.543 177.182 177.584 0.234 0.000 1.038 28 A CA -0.324 51.788 52.037 0.125 0.000 0.708 28 A CB 1.049 20.138 19.000 0.148 0.000 1.251 28 A HN 0.598 nan 8.150 nan 0.000 0.409 29 D N 1.004 121.513 120.400 0.183 0.000 2.301 29 D HA 0.024 4.666 4.640 0.003 0.000 0.206 29 D C -0.157 176.462 176.300 0.530 0.000 0.979 29 D CA 1.015 55.220 54.000 0.341 0.000 0.874 29 D CB 0.218 41.250 40.800 0.387 0.000 0.968 29 D HN 0.662 nan 8.370 nan 0.000 0.510 30 W N 2.262 123.690 121.300 0.213 0.000 1.738 30 W HA 0.386 5.048 4.660 0.004 0.000 0.399 30 W C -0.457 176.192 176.519 0.216 0.000 0.744 30 W CA -0.818 56.630 57.345 0.170 0.000 1.695 30 W CB -0.508 29.012 29.460 0.099 0.000 1.820 30 W HN -0.385 nan 8.180 nan 0.000 0.262 31 V N 1.568 121.731 119.914 0.415 0.000 2.656 31 V HA 0.719 4.841 4.120 0.003 0.000 0.307 31 V C -0.008 176.216 176.094 0.218 0.000 1.051 31 V CA -0.625 61.824 62.300 0.250 0.000 0.893 31 V CB 2.149 34.010 31.823 0.064 0.000 0.999 31 V HN 0.125 nan 8.190 nan 0.000 0.426 32 T N 2.606 117.283 114.554 0.205 0.000 2.816 32 T HA 0.607 4.959 4.350 0.003 0.000 0.299 32 T C -1.145 173.656 174.700 0.168 0.000 1.230 32 T CA -0.303 61.904 62.100 0.179 0.000 1.007 32 T CB 1.925 70.906 68.868 0.189 0.000 1.289 32 T HN 0.358 nan 8.240 nan 0.000 0.508 33 V N 3.341 123.355 119.914 0.168 0.000 2.649 33 V HA 0.315 4.437 4.120 0.003 0.000 0.292 33 V C 1.460 177.673 176.094 0.199 0.000 1.055 33 V CA 0.260 62.686 62.300 0.210 0.000 1.023 33 V CB 1.220 33.177 31.823 0.223 0.000 0.992 33 V HN 0.814 nan 8.190 nan 0.000 0.480 34 V N 0.555 120.595 119.914 0.209 0.000 3.548 34 V HA 0.490 4.611 4.120 0.003 0.000 0.279 34 V C 0.409 176.609 176.094 0.176 0.000 1.446 34 V CA 0.559 62.974 62.300 0.191 0.000 1.023 34 V CB 0.662 32.618 31.823 0.221 0.000 0.820 34 V HN 0.743 nan 8.190 nan 0.000 0.438 35 S N -1.049 114.777 115.700 0.211 0.000 2.535 35 S HA 0.571 5.043 4.470 0.003 0.000 0.272 35 S C -0.482 174.293 174.600 0.292 0.000 1.149 35 S CA -0.204 58.121 58.200 0.210 0.000 0.888 35 S CB 1.922 65.213 63.200 0.151 0.000 1.110 35 S HN 0.329 nan 8.310 nan 0.000 0.463 36 F N 3.383 123.390 119.950 0.095 0.000 2.123 36 F HA 0.447 4.975 4.527 0.003 0.000 0.289 36 F C 0.492 176.332 175.800 0.068 0.000 1.099 36 F CA 1.263 59.289 58.000 0.043 0.000 1.234 36 F CB 0.063 39.062 39.000 -0.002 0.000 1.034 36 F HN 0.600 nan 8.300 nan 0.000 0.479 37 D N 1.913 122.034 120.400 -0.465 0.000 2.476 37 D HA 0.294 4.935 4.640 0.003 0.000 0.251 37 D C -2.680 173.514 176.300 -0.176 0.000 1.291 37 D CA -2.010 51.666 54.000 -0.540 0.000 0.939 37 D CB 1.153 41.393 40.800 -0.933 0.000 1.221 37 D HN 0.079 nan 8.370 nan 0.000 0.567 38 P HA 0.241 nan 4.420 nan 0.000 0.274 38 P C -0.366 176.975 177.300 0.068 0.000 1.237 38 P CA -0.595 62.480 63.100 -0.042 0.000 0.793 38 P CB 0.488 32.180 31.700 -0.012 0.000 0.977 39 F N 2.498 122.401 119.950 -0.078 0.000 2.471 39 F HA 0.358 4.887 4.527 0.003 0.000 0.365 39 F C -0.215 175.588 175.800 0.005 0.000 1.095 39 F CA -1.281 56.713 58.000 -0.011 0.000 1.174 39 F CB -0.625 38.391 39.000 0.028 0.000 1.105 39 F HN 0.097 nan 8.300 nan 0.000 0.535 40 I N 6.994 127.645 120.570 0.136 0.000 2.686 40 I HA 0.487 4.659 4.170 0.003 0.000 0.295 40 I C -0.782 175.330 176.117 -0.009 0.000 1.114 40 I CA -1.186 60.092 61.300 -0.038 0.000 1.038 40 I CB 2.154 40.179 38.000 0.042 0.000 1.238 40 I HN 0.424 nan 8.210 nan 0.000 0.420 41 V N 1.163 121.025 119.914 -0.087 0.000 3.126 41 V HA 1.069 5.191 4.120 0.003 0.000 0.314 41 V C -0.267 175.840 176.094 0.021 0.000 1.138 41 V CA -0.537 61.762 62.300 -0.002 0.000 1.034 41 V CB 1.786 33.564 31.823 -0.075 0.000 1.075 41 V HN 0.876 nan 8.190 nan 0.000 0.442 42 G N -0.165 108.640 108.800 0.008 0.000 2.659 42 G HA2 0.694 4.656 3.960 0.003 0.000 0.296 42 G HA3 0.694 4.656 3.960 0.003 0.000 0.296 42 G C -1.708 173.062 174.900 -0.217 0.000 1.369 42 G CA -0.732 44.160 45.100 -0.347 0.000 0.937 42 G HN 1.220 nan 8.290 nan 0.000 0.485 43 V N 0.253 119.934 119.914 -0.389 0.000 2.733 43 V HA 0.722 4.844 4.120 0.003 0.000 0.306 43 V C 0.204 176.377 176.094 0.132 0.000 1.084 43 V CA -0.935 61.348 62.300 -0.029 0.000 0.905 43 V CB 1.628 33.365 31.823 -0.144 0.000 1.010 43 V HN 1.266 nan 8.190 nan 0.000 0.424 44 A N 4.265 127.366 122.820 0.468 0.000 2.269 44 A HA 0.782 5.104 4.320 0.003 0.000 0.302 44 A C -0.551 177.361 177.584 0.545 0.000 1.266 44 A CA -0.331 52.059 52.037 0.590 0.000 0.894 44 A CB 0.582 19.976 19.000 0.657 0.000 1.147 44 A HN 0.819 nan 8.150 nan 0.000 0.537 45 V N 2.484 122.697 119.914 0.498 0.000 2.531 45 V HA 0.595 4.717 4.120 0.003 0.000 0.301 45 V C 0.641 176.896 176.094 0.268 0.000 1.034 45 V CA -0.571 61.972 62.300 0.406 0.000 0.865 45 V CB 1.367 33.443 31.823 0.423 0.000 0.995 45 V HN 1.166 nan 8.190 nan 0.000 0.424 46 A N 6.097 128.859 122.820 -0.097 0.000 2.462 46 A HA 0.509 4.831 4.320 0.003 0.000 0.243 46 A C -1.448 176.008 177.584 -0.212 0.000 1.076 46 A CA -0.933 50.870 52.037 -0.389 0.000 0.773 46 A CB 0.126 18.828 19.000 -0.496 0.000 1.010 46 A HN 0.703 nan 8.150 nan 0.000 0.493 47 P HA -0.201 nan 4.420 nan 0.000 0.218 47 P C 1.096 178.176 177.300 -0.367 0.000 1.146 47 P CA 1.845 64.481 63.100 -0.773 0.000 0.813 47 P CB 0.094 31.489 31.700 -0.509 0.000 0.778 48 K N -1.633 118.645 120.400 -0.203 0.000 2.432 48 K HA 0.017 4.339 4.320 0.003 0.000 0.196 48 K C 0.515 177.080 176.600 -0.059 0.000 1.038 48 K CA 0.225 56.447 56.287 -0.108 0.000 0.986 48 K CB -0.079 32.373 32.500 -0.081 0.000 0.782 48 K HN -0.066 nan 8.250 nan 0.000 0.485 49 R N 1.719 122.198 120.500 -0.036 0.000 2.537 49 R HA 0.037 4.379 4.340 0.003 0.000 0.280 49 R C 0.904 177.231 176.300 0.045 0.000 1.058 49 R CA 0.111 56.219 56.100 0.013 0.000 1.057 49 R CB 0.175 30.502 30.300 0.046 0.000 0.973 49 R HN 0.093 nan 8.270 nan 0.000 0.438 50 T N 1.266 115.834 114.554 0.023 0.000 2.759 50 T HA -0.142 4.210 4.350 0.003 0.000 0.269 50 T C 1.553 176.279 174.700 0.042 0.000 1.042 50 T CA 2.054 64.170 62.100 0.027 0.000 1.140 50 T CB -0.058 68.815 68.868 0.009 0.000 0.864 50 T HN 0.567 nan 8.240 nan 0.000 0.455 51 T N 1.132 115.707 114.554 0.034 0.000 2.737 51 T HA -0.220 4.132 4.350 0.003 0.000 0.269 51 T C 1.761 176.471 174.700 0.017 0.000 1.040 51 T CA 1.339 63.446 62.100 0.010 0.000 1.142 51 T CB -0.488 68.377 68.868 -0.004 0.000 0.861 51 T HN 0.505 nan 8.240 nan 0.000 0.456 52 H N 1.581 120.657 119.070 0.009 0.000 2.319 52 H HA -0.026 4.531 4.556 0.003 0.000 0.299 52 H C 2.192 177.547 175.328 0.045 0.000 1.092 52 H CA 1.594 57.696 56.048 0.090 0.000 1.302 52 H CB -0.000 29.848 29.762 0.144 0.000 1.373 52 H HN 0.355 nan 8.280 nan 0.000 0.497 53 K N 0.059 120.577 120.400 0.197 0.000 2.097 53 K HA -0.092 4.230 4.320 0.003 0.000 0.206 53 K C 2.549 179.149 176.600 0.001 0.000 1.049 53 K CA 1.131 57.481 56.287 0.104 0.000 0.933 53 K CB 0.053 32.592 32.500 0.066 0.000 0.717 53 K HN 0.240 nan 8.250 nan 0.000 0.442 54 L N 0.635 121.856 121.223 -0.002 0.000 2.156 54 L HA -0.101 4.241 4.340 0.003 0.000 0.208 54 L C 2.242 179.106 176.870 -0.010 0.000 1.095 54 L CA 0.812 55.665 54.840 0.022 0.000 0.770 54 L CB -0.260 41.838 42.059 0.064 0.000 0.914 54 L HN 0.146 nan 8.230 nan 0.000 0.439 55 I N -0.594 119.876 120.570 -0.167 0.000 2.252 55 I HA -0.228 3.944 4.170 0.003 0.000 0.245 55 I C 2.489 178.452 176.117 -0.257 0.000 1.102 55 I CA 0.894 61.997 61.300 -0.328 0.000 1.385 55 I CB -0.293 37.166 38.000 -0.901 0.000 1.064 55 I HN 0.169 nan 8.210 nan 0.000 0.414 56 K N 1.111 121.395 120.400 -0.194 0.000 2.063 56 K HA -0.221 4.101 4.320 0.003 0.000 0.208 56 K C 2.037 178.584 176.600 -0.089 0.000 1.048 56 K CA 1.387 57.641 56.287 -0.055 0.000 0.928 56 K CB -0.368 32.148 32.500 0.026 0.000 0.713 56 K HN 0.322 nan 8.250 nan 0.000 0.442 57 K N -0.473 119.826 120.400 -0.169 0.000 2.062 57 K HA -0.118 4.204 4.320 0.003 0.000 0.205 57 K C 1.476 177.830 176.600 -0.409 0.000 1.051 57 K CA 1.278 57.352 56.287 -0.354 0.000 0.941 57 K CB 0.054 32.205 32.500 -0.581 0.000 0.719 57 K HN 0.056 nan 8.250 nan 0.000 0.440 58 Y N -0.980 119.285 120.300 -0.057 0.000 2.462 58 Y HA 0.278 4.830 4.550 0.003 0.000 0.253 58 Y C 1.197 177.080 175.900 -0.029 0.000 1.095 58 Y CA 0.252 58.330 58.100 -0.038 0.000 1.283 58 Y CB 1.044 39.474 38.460 -0.050 0.000 1.138 58 Y HN 0.295 nan 8.280 nan 0.000 0.522 59 G N 0.888 109.734 108.800 0.077 0.000 2.160 59 G HA2 -0.265 3.697 3.960 0.003 0.000 0.251 59 G HA3 -0.265 3.697 3.960 0.003 0.000 0.251 59 G C -0.122 174.799 174.900 0.035 0.000 1.008 59 G CA 0.475 45.600 45.100 0.042 0.000 0.724 59 G HN 0.400 nan 8.290 nan 0.000 0.514 60 E N -1.520 118.710 120.200 0.051 0.000 2.390 60 E HA 0.736 5.088 4.350 0.003 0.000 0.277 60 E C -0.499 176.143 176.600 0.070 0.000 0.939 60 E CA -0.873 55.515 56.400 -0.021 0.000 0.769 60 E CB 2.029 31.711 29.700 -0.030 0.000 1.251 60 E HN 0.644 nan 8.360 nan 0.000 0.450 61 F N -1.881 118.006 119.950 -0.106 0.000 2.713 61 F HA 0.718 5.246 4.527 0.003 0.000 0.311 61 F C -1.804 173.952 175.800 -0.074 0.000 1.141 61 F CA -1.030 56.907 58.000 -0.104 0.000 0.939 61 F CB 0.772 39.681 39.000 -0.151 0.000 1.325 61 F HN 0.172 nan 8.300 nan 0.000 0.453 62 V N 2.598 122.598 119.914 0.145 0.000 2.540 62 V HA 0.460 4.582 4.120 0.003 0.000 0.302 62 V C -0.270 175.935 176.094 0.186 0.000 1.035 62 V CA -0.765 61.573 62.300 0.063 0.000 0.873 62 V CB 1.879 33.725 31.823 0.038 0.000 0.992 62 V HN 0.697 nan 8.190 nan 0.000 0.428 63 I N 3.335 123.994 120.570 0.148 0.000 2.312 63 I HA 0.337 4.509 4.170 0.003 0.000 0.291 63 I C 0.400 176.607 176.117 0.151 0.000 1.031 63 I CA 0.293 61.688 61.300 0.158 0.000 1.293 63 I CB 1.398 39.449 38.000 0.084 0.000 1.403 63 I HN 0.555 nan 8.210 nan 0.000 0.484 64 S N 5.514 121.323 115.700 0.182 0.000 2.451 64 S HA 0.505 4.977 4.470 0.003 0.000 0.301 64 S C -0.427 174.328 174.600 0.259 0.000 1.116 64 S CA -0.573 57.738 58.200 0.186 0.000 1.093 64 S CB 1.214 64.497 63.200 0.139 0.000 1.017 64 S HN 0.312 nan 8.310 nan 0.000 0.482 65 V N 8.342 128.426 119.914 0.284 0.000 2.348 65 V HA 0.427 4.549 4.120 0.003 0.000 0.270 65 V C -1.969 174.251 176.094 0.211 0.000 1.037 65 V CA -1.634 60.875 62.300 0.349 0.000 0.872 65 V CB 0.968 33.062 31.823 0.453 0.000 1.002 65 V HN 0.708 nan 8.190 nan 0.000 0.464 66 P HA 0.302 nan 4.420 nan 0.000 0.284 66 P C -0.382 176.928 177.300 0.017 0.000 1.258 66 P CA -0.314 62.822 63.100 0.060 0.000 0.824 66 P CB 1.797 33.512 31.700 0.026 0.000 1.038 67 S N 0.968 116.648 115.700 -0.033 0.000 2.672 67 S HA 0.154 4.626 4.470 0.003 0.000 0.276 67 S C 1.271 175.834 174.600 -0.063 0.000 1.207 67 S CA -0.636 57.518 58.200 -0.077 0.000 1.002 67 S CB -0.012 63.132 63.200 -0.093 0.000 0.998 67 S HN 0.350 nan 8.310 nan 0.000 0.542 68 L N 2.076 123.264 121.223 -0.059 0.000 2.187 68 L HA -0.023 4.319 4.340 0.003 0.000 0.213 68 L C 1.552 178.373 176.870 -0.081 0.000 1.100 68 L CA 1.988 56.787 54.840 -0.068 0.000 0.765 68 L CB -0.863 41.172 42.059 -0.039 0.000 0.904 68 L HN 0.696 nan 8.230 nan 0.000 0.437 69 D N -0.773 119.590 120.400 -0.062 0.000 2.264 69 D HA -0.083 4.559 4.640 0.003 0.000 0.208 69 D C 1.759 178.022 176.300 -0.061 0.000 0.966 69 D CA 1.510 55.477 54.000 -0.056 0.000 0.864 69 D CB 0.041 40.818 40.800 -0.039 0.000 0.933 69 D HN 0.441 nan 8.370 nan 0.000 0.499 70 V N -0.828 119.046 119.914 -0.066 0.000 3.249 70 V HA 0.178 4.300 4.120 0.003 0.000 0.338 70 V C 1.666 177.698 176.094 -0.102 0.000 1.363 70 V CA -0.254 62.008 62.300 -0.064 0.000 1.205 70 V CB -0.139 31.663 31.823 -0.035 0.000 1.164 70 V HN -0.106 nan 8.190 nan 0.000 0.458 71 L N 1.612 122.742 121.223 -0.155 0.000 2.043 71 L HA -0.122 4.220 4.340 0.003 0.000 0.212 71 L C 2.671 179.428 176.870 -0.189 0.000 1.075 71 L CA 2.104 56.787 54.840 -0.262 0.000 0.752 71 L CB -0.590 41.264 42.059 -0.341 0.000 0.891 71 L HN 0.369 nan 8.230 nan 0.000 0.432 72 R N -0.461 119.969 120.500 -0.118 0.000 2.105 72 R HA -0.158 4.184 4.340 0.003 0.000 0.239 72 R C 1.910 178.211 176.300 0.002 0.000 1.135 72 R CA 1.571 57.642 56.100 -0.048 0.000 0.967 72 R CB -0.556 29.719 30.300 -0.041 0.000 0.861 72 R HN 0.520 nan 8.270 nan 0.000 0.442 73 D N 0.043 120.427 120.400 -0.027 0.000 2.149 73 D HA -0.092 4.549 4.640 0.003 0.000 0.201 73 D C 2.004 178.290 176.300 -0.025 0.000 0.972 73 D CA 0.994 54.983 54.000 -0.017 0.000 0.835 73 D CB -0.096 40.693 40.800 -0.019 0.000 0.966 73 D HN 0.026 nan 8.370 nan 0.000 0.476 74 V N 0.962 120.844 119.914 -0.053 0.000 2.332 74 V HA -0.210 3.912 4.120 0.003 0.000 0.248 74 V C 2.198 178.271 176.094 -0.035 0.000 1.055 74 V CA 1.317 63.575 62.300 -0.069 0.000 1.038 74 V CB -0.477 31.254 31.823 -0.154 0.000 0.651 74 V HN 0.400 nan 8.190 nan 0.000 0.450 75 W N 0.043 121.194 121.300 -0.248 0.000 2.381 75 W HA -0.169 4.492 4.660 0.003 0.000 0.301 75 W C 2.324 178.765 176.519 -0.130 0.000 1.205 75 W CA 1.216 58.431 57.345 -0.217 0.000 1.285 75 W CB -0.005 29.309 29.460 -0.245 0.000 1.133 75 W HN 0.193 nan 8.180 nan 0.000 0.521 76 I N 1.495 122.035 120.570 -0.050 0.000 2.151 76 I HA -0.294 3.877 4.170 0.003 0.000 0.243 76 I C 2.736 178.764 176.117 -0.147 0.000 1.080 76 I CA 1.907 63.143 61.300 -0.107 0.000 1.339 76 I CB -1.874 36.107 38.000 -0.032 0.000 1.039 76 I HN -0.056 nan 8.210 nan 0.000 0.409 77 A N 0.348 123.104 122.820 -0.106 0.000 1.978 77 A HA -0.093 4.229 4.320 0.003 0.000 0.220 77 A C 2.291 179.794 177.584 -0.135 0.000 1.170 77 A CA 1.834 53.817 52.037 -0.090 0.000 0.636 77 A CB -1.145 17.826 19.000 -0.047 0.000 0.810 77 A HN 0.478 nan 8.150 nan 0.000 0.448 78 G N -1.885 106.781 108.800 -0.223 0.000 3.088 78 G HA2 0.241 4.203 3.960 0.003 0.000 0.217 78 G HA3 0.241 4.203 3.960 0.003 0.000 0.217 78 G C 1.110 175.768 174.900 -0.404 0.000 1.159 78 G CA 1.421 46.355 45.100 -0.276 0.000 0.760 78 G HN 0.675 nan 8.290 nan 0.000 0.550 79 T N -3.083 111.212 114.554 -0.431 0.000 3.057 79 T HA 0.315 4.667 4.350 0.003 0.000 0.254 79 T C 0.879 175.460 174.700 -0.198 0.000 0.965 79 T CA -0.148 61.718 62.100 -0.390 0.000 0.978 79 T CB 0.566 69.059 68.868 -0.625 0.000 1.169 79 T HN 0.066 nan 8.240 nan 0.000 0.489 80 K N 1.399 121.700 120.400 -0.165 0.000 2.090 80 K HA 0.562 4.884 4.320 0.003 0.000 0.250 80 K C -0.678 175.879 176.600 -0.071 0.000 1.004 80 K CA -0.786 55.446 56.287 -0.091 0.000 0.919 80 K CB 0.692 33.151 32.500 -0.069 0.000 1.045 80 K HN -0.008 nan 8.250 nan 0.000 0.471 81 K N 1.008 121.381 120.400 -0.046 0.000 2.376 81 K HA 0.417 4.739 4.320 0.003 0.000 0.257 81 K C 0.017 176.604 176.600 -0.022 0.000 0.939 81 K CA -0.431 55.835 56.287 -0.034 0.000 0.809 81 K CB 1.379 33.862 32.500 -0.027 0.000 1.121 81 K HN 0.895 nan 8.250 nan 0.000 0.425 82 G N 3.966 112.755 108.800 -0.018 0.000 2.828 82 G HA2 -0.198 3.764 3.960 0.003 0.000 0.463 82 G HA3 -0.198 3.764 3.960 0.003 0.000 0.463 82 G C -2.080 172.815 174.900 -0.009 0.000 1.394 82 G CA -0.876 44.218 45.100 -0.009 0.000 0.862 82 G HN 0.336 nan 8.290 nan 0.000 0.540 83 P HA -0.096 nan 4.420 nan 0.000 0.218 83 P C 2.159 179.457 177.300 -0.002 0.000 1.146 83 P CA 2.362 65.461 63.100 -0.002 0.000 0.813 83 P CB -0.110 31.591 31.700 0.002 0.000 0.778 84 S N 0.574 116.272 115.700 -0.003 0.000 2.469 84 S HA -0.188 4.284 4.470 0.003 0.000 0.238 84 S C 1.792 176.389 174.600 -0.006 0.000 0.998 84 S CA 1.036 59.234 58.200 -0.003 0.000 0.957 84 S CB -1.034 62.165 63.200 -0.002 0.000 0.764 84 S HN 0.358 nan 8.310 nan 0.000 0.514 85 K N 1.162 121.556 120.400 -0.010 0.000 2.283 85 K HA 0.089 4.411 4.320 0.003 0.000 0.202 85 K C 1.967 178.561 176.600 -0.010 0.000 1.048 85 K CA 0.930 57.208 56.287 -0.014 0.000 0.948 85 K CB -0.538 31.947 32.500 -0.026 0.000 0.742 85 K HN 0.379 nan 8.250 nan 0.000 0.458 86 L N 2.058 123.278 121.223 -0.006 0.000 2.191 86 L HA -0.139 4.203 4.340 0.003 0.000 0.212 86 L C 2.467 179.336 176.870 -0.001 0.000 1.103 86 L CA 1.505 56.343 54.840 -0.003 0.000 0.769 86 L CB -0.357 41.702 42.059 0.000 0.000 0.908 86 L HN 0.384 nan 8.230 nan 0.000 0.438 87 K N -0.039 120.360 120.400 -0.001 0.000 2.504 87 K HA -0.042 4.280 4.320 0.003 0.000 0.195 87 K C 0.383 176.983 176.600 0.000 0.000 1.036 87 K CA 0.488 56.776 56.287 0.000 0.000 0.984 87 K CB 0.043 32.544 32.500 0.001 0.000 0.788 87 K HN 0.360 nan 8.250 nan 0.000 0.488 91 V N 0.224 120.142 119.914 0.006 0.000 2.789 91 V HA 0.883 5.005 4.120 0.003 0.000 0.311 91 V C -0.314 175.786 176.094 0.011 0.000 1.073 91 V CA -0.579 61.727 62.300 0.011 0.000 0.921 91 V CB 1.802 33.633 31.823 0.014 0.000 1.009 91 V HN 0.380 nan 8.190 nan 0.000 0.426 92 T N 5.733 120.296 114.554 0.015 0.000 2.788 92 T HA 0.598 4.950 4.350 0.003 0.000 0.296 92 T C -0.198 174.511 174.700 0.015 0.000 1.009 92 T CA -0.257 61.850 62.100 0.013 0.000 0.949 92 T CB 0.815 69.691 68.868 0.013 0.000 0.946 92 T HN 0.656 nan 8.240 nan 0.000 0.453 93 L N 5.295 126.524 121.223 0.011 0.000 2.367 93 L HA 0.589 4.931 4.340 0.003 0.000 0.275 93 L C 0.298 177.171 176.870 0.006 0.000 1.129 93 L CA -0.535 54.311 54.840 0.010 0.000 0.839 93 L CB 0.285 42.348 42.059 0.007 0.000 1.133 93 L HN 0.616 nan 8.230 nan 0.000 0.453 94 I N 0.725 121.299 120.570 0.007 0.000 2.934 94 I HA 0.641 4.813 4.170 0.003 0.000 0.306 94 I C -2.711 173.403 176.117 -0.006 0.000 1.110 94 I CA -2.958 58.343 61.300 0.001 0.000 1.019 94 I CB 2.056 40.060 38.000 0.007 0.000 1.227 94 I HN 0.238 nan 8.210 nan 0.000 0.434 95 P HA 0.175 nan 4.420 nan 0.000 0.268 95 P C -0.777 176.509 177.300 -0.022 0.000 1.205 95 P CA 0.130 63.214 63.100 -0.027 0.000 0.771 95 P CB 0.828 32.508 31.700 -0.034 0.000 0.858 96 S N 2.165 117.848 115.700 -0.029 0.000 2.632 96 S HA 0.218 4.690 4.470 0.003 0.000 0.271 96 S C 1.109 175.682 174.600 -0.044 0.000 1.260 96 S CA -0.498 57.684 58.200 -0.031 0.000 1.010 96 S CB 1.110 64.289 63.200 -0.035 0.000 0.965 96 S HN 0.325 nan 8.310 nan 0.000 0.534 97 K N 0.812 121.183 120.400 -0.048 0.000 2.202 97 K HA 0.216 4.538 4.320 0.003 0.000 0.201 97 K C 1.128 177.690 176.600 -0.064 0.000 1.051 97 K CA 0.572 56.826 56.287 -0.056 0.000 0.977 97 K CB 0.165 32.630 32.500 -0.059 0.000 0.792 97 K HN 0.156 nan 8.250 nan 0.000 0.469 98 K N 0.464 120.821 120.400 -0.072 0.000 2.438 98 K HA 0.174 4.496 4.320 0.003 0.000 0.206 98 K C -0.198 176.355 176.600 -0.078 0.000 1.081 98 K CA 0.164 56.406 56.287 -0.075 0.000 1.053 98 K CB 1.298 33.746 32.500 -0.086 0.000 0.908 98 K HN 0.075 nan 8.250 nan 0.000 0.556 99 V N -2.293 117.574 119.914 -0.078 0.000 3.046 99 V HA 0.438 4.560 4.120 0.003 0.000 0.316 99 V C 0.803 176.856 176.094 -0.069 0.000 1.104 99 V CA -0.945 61.310 62.300 -0.076 0.000 1.006 99 V CB 2.180 33.946 31.823 -0.096 0.000 1.058 99 V HN -0.107 nan 8.190 nan 0.000 0.440 100 K N 0.972 121.335 120.400 -0.063 0.000 2.305 100 K HA 0.226 4.548 4.320 0.003 0.000 0.199 100 K C 0.435 177.000 176.600 -0.059 0.000 1.047 100 K CA 0.490 56.723 56.287 -0.090 0.000 0.976 100 K CB 0.087 32.520 32.500 -0.112 0.000 0.765 100 K HN 0.568 nan 8.250 nan 0.000 0.474 101 V N 4.895 124.788 119.914 -0.034 0.000 2.599 101 V HA 0.001 4.123 4.120 0.003 0.000 0.300 101 V C -1.929 174.153 176.094 -0.019 0.000 1.034 101 V CA -1.312 60.975 62.300 -0.022 0.000 1.115 101 V CB 0.228 32.039 31.823 -0.021 0.000 0.934 101 V HN 0.135 nan 8.190 nan 0.000 0.485 102 P HA 0.228 nan 4.420 nan 0.000 0.274 102 P C -0.429 176.877 177.300 0.009 0.000 1.246 102 P CA -0.321 62.776 63.100 -0.005 0.000 0.795 102 P CB 0.841 32.541 31.700 0.000 0.000 1.006 103 S N 0.030 115.738 115.700 0.014 0.000 2.722 103 S HA 0.531 5.003 4.470 0.003 0.000 0.292 103 S C 0.289 174.910 174.600 0.036 0.000 1.135 103 S CA -0.681 57.538 58.200 0.032 0.000 1.003 103 S CB 0.377 63.599 63.200 0.036 0.000 1.067 103 S HN 0.277 nan 8.310 nan 0.000 0.546 104 I N 1.502 122.103 120.570 0.051 0.000 2.339 104 I HA 0.240 4.412 4.170 0.003 0.000 0.290 104 I C 1.412 177.562 176.117 0.056 0.000 0.994 104 I CA -0.178 61.152 61.300 0.049 0.000 1.191 104 I CB 1.445 39.478 38.000 0.055 0.000 1.343 104 I HN 0.807 nan 8.210 nan 0.000 0.458 105 E N 3.780 124.007 120.200 0.044 0.000 2.110 105 E HA -0.218 4.134 4.350 0.003 0.000 0.193 105 E C 1.141 177.778 176.600 0.061 0.000 0.988 105 E CA 1.542 57.970 56.400 0.048 0.000 0.804 105 E CB 0.376 30.096 29.700 0.034 0.000 0.745 105 E HN 0.617 nan 8.360 nan 0.000 0.458 106 E N 0.410 120.642 120.200 0.054 0.000 2.418 106 E HA 0.056 4.408 4.350 0.003 0.000 0.197 106 E C 0.124 176.768 176.600 0.073 0.000 1.026 106 E CA 0.516 56.950 56.400 0.058 0.000 0.862 106 E CB 0.157 29.880 29.700 0.038 0.000 0.799 106 E HN 0.278 nan 8.360 nan 0.000 0.518 107 A N 0.345 123.216 122.820 0.085 0.000 2.386 107 A HA 0.139 4.461 4.320 0.003 0.000 0.248 107 A C 0.959 178.621 177.584 0.130 0.000 1.082 107 A CA -0.221 51.880 52.037 0.106 0.000 0.789 107 A CB 0.269 19.344 19.000 0.125 0.000 1.025 107 A HN 0.229 nan 8.150 nan 0.000 0.490 108 L N 0.339 121.643 121.223 0.136 0.000 2.141 108 L HA 0.123 4.465 4.340 0.003 0.000 0.209 108 L C 1.174 178.250 176.870 0.344 0.000 1.094 108 L CA 1.357 56.292 54.840 0.159 0.000 0.763 108 L CB -0.551 41.540 42.059 0.053 0.000 0.908 108 L HN 0.818 nan 8.230 nan 0.000 0.437 109 A N -0.774 122.235 122.820 0.316 0.000 2.612 109 A HA 0.621 4.943 4.320 0.003 0.000 0.293 109 A C -1.281 176.430 177.584 0.212 0.000 1.075 109 A CA -0.653 51.556 52.037 0.286 0.000 0.680 109 A CB 1.302 20.437 19.000 0.224 0.000 1.279 109 A HN 0.061 nan 8.150 nan 0.000 0.411 110 N N 0.975 119.785 118.700 0.185 0.000 2.461 110 N HA 0.471 5.213 4.740 0.003 0.000 0.284 110 N C -1.618 173.981 175.510 0.147 0.000 1.049 110 N CA -0.142 52.995 53.050 0.145 0.000 0.889 110 N CB 1.777 40.333 38.487 0.115 0.000 1.365 110 N HN 0.564 nan 8.380 nan 0.000 0.499 111 I N 1.691 122.323 120.570 0.103 0.000 2.355 111 I HA 0.217 4.389 4.170 0.003 0.000 0.288 111 I C 0.157 176.249 176.117 -0.041 0.000 0.999 111 I CA -0.498 60.846 61.300 0.074 0.000 1.163 111 I CB 1.270 39.282 38.000 0.021 0.000 1.316 111 I HN 0.183 nan 8.210 nan 0.000 0.454 112 E N 5.717 125.882 120.200 -0.058 0.000 2.167 112 E HA 0.434 4.786 4.350 0.003 0.000 0.284 112 E C -1.208 175.220 176.600 -0.288 0.000 1.016 112 E CA -0.531 55.778 56.400 -0.153 0.000 0.817 112 E CB 1.436 31.078 29.700 -0.097 0.000 1.080 112 E HN 0.515 nan 8.360 nan 0.000 0.397 113 C N 2.845 121.856 119.300 -0.482 0.000 2.498 113 C HA 0.489 4.951 4.460 0.003 0.000 0.316 113 C C -0.064 174.587 174.990 -0.564 0.000 1.209 113 C CA -0.861 57.751 59.018 -0.675 0.000 1.518 113 C CB 1.137 28.061 27.740 -1.361 0.000 2.147 113 C HN 0.771 nan 8.230 nan 0.000 0.483 114 R N 1.903 122.189 120.500 -0.356 0.000 2.338 114 R HA 0.610 4.952 4.340 0.003 0.000 0.317 114 R C -1.001 175.226 176.300 -0.122 0.000 0.968 114 R CA -0.306 55.675 56.100 -0.199 0.000 0.849 114 R CB 0.989 31.214 30.300 -0.124 0.000 1.128 114 R HN 0.659 nan 8.270 nan 0.000 0.448 115 V N 7.394 127.293 119.914 -0.025 0.000 2.540 115 V HA -0.011 4.111 4.120 0.003 0.000 0.297 115 V C 1.412 177.540 176.094 0.057 0.000 1.024 115 V CA 0.493 62.845 62.300 0.086 0.000 1.105 115 V CB 0.624 32.535 31.823 0.147 0.000 0.938 115 V HN 0.808 nan 8.190 nan 0.000 0.482 116 I N -0.325 120.284 120.570 0.064 0.000 4.181 116 I HA 0.562 4.734 4.170 0.003 0.000 0.331 116 I C 0.289 176.446 176.117 0.068 0.000 1.312 116 I CA 0.294 61.624 61.300 0.050 0.000 1.146 116 I CB 0.806 38.823 38.000 0.029 0.000 1.074 116 I HN 0.537 nan 8.210 nan 0.000 0.402 117 D N 0.938 121.393 120.400 0.093 0.000 2.622 117 D HA 0.710 5.352 4.640 0.003 0.000 0.255 117 D C -1.500 174.851 176.300 0.084 0.000 1.246 117 D CA -0.156 53.894 54.000 0.083 0.000 0.795 117 D CB 2.572 43.426 40.800 0.089 0.000 1.369 117 D HN 0.156 nan 8.370 nan 0.000 0.425 118 A N 2.034 124.861 122.820 0.012 0.000 3.200 118 A HA 0.422 4.744 4.320 0.003 0.000 0.274 118 A C -0.603 176.856 177.584 -0.208 0.000 1.220 118 A CA -0.557 51.397 52.037 -0.139 0.000 0.904 118 A CB 0.164 19.116 19.000 -0.080 0.000 1.415 118 A HN 0.302 nan 8.150 nan 0.000 0.630 119 R N 0.337 120.723 120.500 -0.191 0.000 2.486 119 R HA 0.612 4.954 4.340 0.003 0.000 0.286 119 R C 0.119 176.116 176.300 -0.505 0.000 0.999 119 R CA -0.297 55.605 56.100 -0.330 0.000 0.993 119 R CB 1.669 31.763 30.300 -0.344 0.000 1.084 119 R HN 0.434 nan 8.270 nan 0.000 0.487 120 S N 2.143 117.561 115.700 -0.471 0.000 2.452 120 S HA 0.345 4.817 4.470 0.003 0.000 0.284 120 S C -1.388 172.953 174.600 -0.432 0.000 1.171 120 S CA -0.476 57.533 58.200 -0.317 0.000 1.064 120 S CB 0.213 63.326 63.200 -0.144 0.000 0.967 120 S HN 0.369 nan 8.310 nan 0.000 0.484 121 Y N 3.677 124.017 120.300 0.067 0.000 2.332 121 Y HA 0.535 5.086 4.550 0.002 0.000 0.326 121 Y C 1.099 177.045 175.900 0.077 0.000 0.978 121 Y CA -0.164 57.963 58.100 0.045 0.000 1.205 121 Y CB 1.200 39.661 38.460 0.001 0.000 1.131 121 Y HN 0.980 nan 8.280 nan 0.000 0.462 122 G N 2.970 111.889 108.800 0.199 0.000 2.622 122 G HA2 -0.421 3.541 3.960 0.003 0.000 0.307 122 G HA3 -0.421 3.541 3.960 0.003 0.000 0.307 122 G C 0.614 175.618 174.900 0.173 0.000 1.226 122 G CA 0.889 46.087 45.100 0.164 0.000 0.997 122 G HN 0.765 nan 8.290 nan 0.000 0.551 123 D N 0.604 121.148 120.400 0.240 0.000 2.328 123 D HA 0.331 4.973 4.640 0.003 0.000 0.221 123 D C 0.722 177.162 176.300 0.233 0.000 1.072 123 D CA 0.641 54.775 54.000 0.223 0.000 0.850 123 D CB -0.050 40.882 40.800 0.218 0.000 0.922 123 D HN 0.646 nan 8.370 nan 0.000 0.516 124 H N -1.410 117.757 119.070 0.162 0.000 2.865 124 H HA 0.546 5.103 4.556 0.003 0.000 0.372 124 H C -0.499 174.904 175.328 0.125 0.000 1.173 124 H CA -0.711 55.446 56.048 0.182 0.000 1.147 124 H CB 1.746 31.692 29.762 0.307 0.000 1.805 124 H HN -0.252 nan 8.280 nan 0.000 0.553 125 T N 2.051 116.719 114.554 0.190 0.000 2.806 125 T HA 0.179 4.531 4.350 0.003 0.000 0.290 125 T C -0.600 174.091 174.700 -0.015 0.000 0.966 125 T CA -0.365 61.701 62.100 -0.057 0.000 1.060 125 T CB 0.115 68.791 68.868 -0.320 0.000 0.927 125 T HN 0.258 nan 8.240 nan 0.000 0.485 126 F N 4.671 124.525 119.950 -0.159 0.000 2.335 126 F HA 0.490 5.019 4.527 0.003 0.000 0.365 126 F C -1.000 174.729 175.800 -0.119 0.000 1.122 126 F CA -1.945 56.057 58.000 0.002 0.000 1.151 126 F CB -0.221 38.915 39.000 0.228 0.000 1.282 126 F HN 0.420 nan 8.300 nan 0.000 0.513 127 F N 5.353 125.125 119.950 -0.296 0.000 2.424 127 F HA 0.395 4.924 4.527 0.004 0.000 0.356 127 F C -0.063 175.501 175.800 -0.395 0.000 1.110 127 F CA -0.580 57.248 58.000 -0.287 0.000 1.161 127 F CB 0.831 39.635 39.000 -0.327 0.000 1.115 127 F HN 0.006 nan 8.300 nan 0.000 0.507 128 V N 3.160 123.069 119.914 -0.009 0.000 2.398 128 V HA 0.705 4.827 4.120 0.003 0.000 0.286 128 V C 0.328 176.491 176.094 0.116 0.000 1.026 128 V CA -0.733 61.556 62.300 -0.017 0.000 0.868 128 V CB 1.314 33.157 31.823 0.033 0.000 0.982 128 V HN 0.872 nan 8.190 nan 0.000 0.443 129 G N 3.011 111.873 108.800 0.102 0.000 2.557 129 G HA2 0.529 4.491 3.960 0.003 0.000 0.310 129 G HA3 0.529 4.491 3.960 0.003 0.000 0.310 129 G C -0.687 174.125 174.900 -0.146 0.000 1.328 129 G CA -0.425 44.655 45.100 -0.033 0.000 0.945 129 G HN 0.707 nan 8.290 nan 0.000 0.494 130 E N 2.174 122.288 120.200 -0.142 0.000 2.316 130 E HA 0.243 4.595 4.350 0.003 0.000 0.275 130 E C -0.246 176.207 176.600 -0.244 0.000 1.029 130 E CA -0.449 55.858 56.400 -0.154 0.000 0.871 130 E CB 1.037 30.681 29.700 -0.092 0.000 1.022 130 E HN 0.155 nan 8.360 nan 0.000 0.418 131 V N 6.152 125.884 119.914 -0.303 0.000 2.455 131 V HA 0.007 4.129 4.120 0.003 0.000 0.273 131 V C 1.080 177.076 176.094 -0.164 0.000 1.045 131 V CA -0.027 62.074 62.300 -0.333 0.000 0.976 131 V CB 0.904 32.350 31.823 -0.629 0.000 0.993 131 V HN 0.713 nan 8.190 nan 0.000 0.475 132 V N 1.877 121.697 119.914 -0.158 0.000 3.605 132 V HA 0.759 4.881 4.120 0.003 0.000 0.284 132 V C 0.659 176.672 176.094 -0.135 0.000 1.386 132 V CA 0.690 62.914 62.300 -0.126 0.000 1.053 132 V CB 0.107 31.857 31.823 -0.122 0.000 0.857 132 V HN 0.922 nan 8.190 nan 0.000 0.436 133 G N 0.013 108.732 108.800 -0.135 0.000 2.523 133 G HA2 0.628 4.590 3.960 0.003 0.000 0.291 133 G HA3 0.628 4.590 3.960 0.003 0.000 0.291 133 G C -1.779 173.086 174.900 -0.057 0.000 1.450 133 G CA -0.157 44.835 45.100 -0.180 0.000 0.790 133 G HN 0.887 nan 8.290 nan 0.000 0.496 134 Y N -1.939 118.378 120.300 0.028 0.000 2.604 134 Y HA 0.837 5.389 4.550 0.003 0.000 0.331 134 Y C -0.266 175.677 175.900 0.072 0.000 1.158 134 Y CA -1.096 57.041 58.100 0.061 0.000 1.056 134 Y CB 1.061 39.591 38.460 0.117 0.000 1.330 134 Y HN 1.021 nan 8.280 nan 0.000 0.457 135 T N -0.385 114.365 114.554 0.328 0.000 2.901 135 T HA 0.870 5.222 4.350 0.003 0.000 0.293 135 T C -1.450 173.418 174.700 0.281 0.000 1.084 135 T CA -0.778 61.443 62.100 0.200 0.000 1.008 135 T CB 2.436 71.349 68.868 0.074 0.000 1.170 135 T HN 1.356 nan 8.240 nan 0.000 0.509 136 Y N -1.990 118.372 120.300 0.103 0.000 2.641 136 Y HA 0.647 5.199 4.550 0.003 0.000 0.333 136 Y C -1.204 174.774 175.900 0.129 0.000 1.174 136 Y CA -1.562 56.601 58.100 0.105 0.000 1.057 136 Y CB 1.030 39.494 38.460 0.006 0.000 1.322 136 Y HN 0.655 nan 8.280 nan 0.000 0.457 137 K N 2.291 122.885 120.400 0.323 0.000 2.349 137 K HA 0.059 4.381 4.320 0.003 0.000 0.288 137 K C -0.151 176.607 176.600 0.263 0.000 1.058 137 K CA -0.153 56.250 56.287 0.193 0.000 0.953 137 K CB 0.742 33.292 32.500 0.083 0.000 0.997 137 K HN 0.716 nan 8.250 nan 0.000 0.477 138 D N 1.925 122.451 120.400 0.210 0.000 2.133 138 D HA -0.212 4.430 4.640 0.003 0.000 0.195 138 D C 1.736 178.187 176.300 0.250 0.000 0.997 138 D CA 1.684 55.845 54.000 0.269 0.000 0.840 138 D CB -0.020 40.880 40.800 0.166 0.000 0.947 138 D HN 0.676 nan 8.370 nan 0.000 0.452 139 Y N 0.275 120.670 120.300 0.159 0.000 2.333 139 Y HA 0.073 4.625 4.550 0.004 0.000 0.290 139 Y C 2.088 178.021 175.900 0.054 0.000 1.144 139 Y CA 0.998 59.153 58.100 0.092 0.000 1.228 139 Y CB -0.701 37.783 38.460 0.040 0.000 0.985 139 Y HN -0.091 nan 8.280 nan 0.000 0.542 140 A N -0.158 122.140 122.820 -0.870 0.000 2.121 140 A HA 0.048 4.370 4.320 0.003 0.000 0.218 140 A C 0.715 177.849 177.584 -0.751 0.000 1.154 140 A CA 0.916 52.445 52.037 -0.847 0.000 0.679 140 A CB -1.003 17.473 19.000 -0.873 0.000 0.795 140 A HN 0.541 nan 8.150 nan 0.000 0.458 141 F N 0.600 120.536 119.950 -0.022 0.000 2.790 141 F HA 0.196 4.725 4.527 0.003 0.000 0.371 141 F C 0.017 175.835 175.800 0.030 0.000 1.293 141 F CA -0.925 57.056 58.000 -0.032 0.000 1.205 141 F CB 0.227 39.078 39.000 -0.248 0.000 1.047 141 F HN 0.218 nan 8.300 nan 0.000 0.510 142 E N -0.222 120.061 120.200 0.138 0.000 2.413 142 E HA 0.341 4.693 4.350 0.003 0.000 0.263 142 E C 1.106 177.767 176.600 0.101 0.000 1.015 142 E CA 0.418 56.900 56.400 0.137 0.000 0.916 142 E CB 0.356 30.128 29.700 0.120 0.000 0.947 142 E HN 0.299 nan 8.360 nan 0.000 0.440 143 K N 1.722 122.180 120.400 0.096 0.000 3.426 143 K HA -0.226 4.096 4.320 0.003 0.000 0.315 143 K C 1.041 177.676 176.600 0.058 0.000 1.293 143 K CA 2.078 58.405 56.287 0.067 0.000 0.955 143 K CB -2.619 29.909 32.500 0.046 0.000 1.238 143 K HN 1.881 nan 8.250 nan 0.000 0.441 144 G N -1.221 107.626 108.800 0.079 0.000 2.141 144 G HA2 -0.010 3.952 3.960 0.003 0.000 0.195 144 G HA3 -0.010 3.952 3.960 0.003 0.000 0.195 144 G C -0.206 174.710 174.900 0.028 0.000 1.012 144 G CA 1.018 46.147 45.100 0.048 0.000 0.696 144 G HN 1.952 nan 8.290 nan 0.000 0.508 145 K N -1.691 118.746 120.400 0.062 0.000 2.579 145 K HA 0.690 5.012 4.320 0.003 0.000 0.284 145 K C -3.464 173.163 176.600 0.045 0.000 0.990 145 K CA -2.238 54.073 56.287 0.040 0.000 0.880 145 K CB 1.808 34.296 32.500 -0.021 0.000 1.488 145 K HN -0.072 nan 8.250 nan 0.000 0.425 146 P HA -0.001 nan 4.420 nan 0.000 0.268 146 P C -1.081 176.149 177.300 -0.117 0.000 1.204 146 P CA -0.147 62.794 63.100 -0.266 0.000 0.768 146 P CB 0.311 31.688 31.700 -0.538 0.000 0.842 147 N N 3.211 121.873 118.700 -0.062 0.000 2.437 147 N HA 0.102 4.844 4.740 0.003 0.000 0.243 147 N C 0.849 176.445 175.510 0.144 0.000 1.041 147 N CA -0.076 52.987 53.050 0.021 0.000 0.940 147 N CB -0.071 38.408 38.487 -0.014 0.000 1.133 147 N HN 0.265 nan 8.380 nan 0.000 0.506 148 L N 2.867 124.167 121.223 0.128 0.000 2.265 148 L HA -0.107 4.235 4.340 0.003 0.000 0.215 148 L C 1.731 178.692 176.870 0.151 0.000 1.117 148 L CA 0.995 55.951 54.840 0.193 0.000 0.782 148 L CB -0.124 42.013 42.059 0.129 0.000 0.914 148 L HN 0.471 nan 8.230 nan 0.000 0.441 149 K N 0.233 120.690 120.400 0.094 0.000 2.442 149 K HA -0.033 4.289 4.320 0.003 0.000 0.198 149 K C 2.000 178.628 176.600 0.047 0.000 1.042 149 K CA 0.786 57.116 56.287 0.071 0.000 0.958 149 K CB -0.108 32.432 32.500 0.065 0.000 0.766 149 K HN 0.273 nan 8.250 nan 0.000 0.474 150 A N 1.440 124.244 122.820 -0.026 0.000 2.209 150 A HA -0.083 4.239 4.320 0.003 0.000 0.212 150 A C 0.033 177.441 177.584 -0.293 0.000 1.158 150 A CA 0.503 52.430 52.037 -0.184 0.000 0.742 150 A CB -0.274 18.370 19.000 -0.592 0.000 0.790 150 A HN 0.314 nan 8.150 nan 0.000 0.472 151 K N -1.384 118.928 120.400 -0.147 0.000 3.239 151 K HA -0.154 4.168 4.320 0.003 0.000 0.270 151 K C -1.124 175.436 176.600 -0.067 0.000 1.083 151 K CA 0.343 56.607 56.287 -0.040 0.000 0.782 151 K CB -2.267 30.213 32.500 -0.033 0.000 1.290 151 K HN 0.419 nan 8.250 nan 0.000 0.474 152 F N 0.678 120.707 119.950 0.132 0.000 2.602 152 F HA 0.032 4.561 4.527 0.004 0.000 0.367 152 F C 1.113 176.982 175.800 0.114 0.000 1.126 152 F CA -0.306 57.788 58.000 0.157 0.000 1.321 152 F CB 0.244 39.406 39.000 0.270 0.000 1.094 152 F HN 0.172 nan 8.300 nan 0.000 0.594 153 L N 3.505 124.851 121.223 0.205 0.000 2.307 153 L HA 0.728 5.070 4.340 0.003 0.000 0.282 153 L C -0.287 176.627 176.870 0.073 0.000 1.051 153 L CA -0.314 54.580 54.840 0.090 0.000 0.804 153 L CB 0.708 42.791 42.059 0.041 0.000 1.197 153 L HN 0.677 nan 8.230 nan 0.000 0.431 154 A N 3.840 126.690 122.820 0.051 0.000 2.423 154 A HA 0.520 4.842 4.320 0.003 0.000 0.304 154 A C -1.494 176.218 177.584 0.214 0.000 1.104 154 A CA -0.546 51.525 52.037 0.056 0.000 0.757 154 A CB 0.896 19.803 19.000 -0.156 0.000 1.313 154 A HN 0.868 nan 8.150 nan 0.000 0.423 155 H N 1.274 120.370 119.070 0.044 0.000 2.481 155 H HA 0.500 5.058 4.556 0.003 0.000 0.333 155 H C -0.179 175.167 175.328 0.029 0.000 1.066 155 H CA -0.803 55.166 56.048 -0.131 0.000 1.209 155 H CB 1.646 31.431 29.762 0.039 0.000 1.445 155 H HN 0.285 nan 8.280 nan 0.000 0.488 156 V N 3.304 123.157 119.914 -0.101 0.000 2.672 156 V HA 0.043 4.165 4.120 0.003 0.000 0.242 156 V C 0.231 176.213 176.094 -0.187 0.000 1.059 156 V CA 1.045 63.310 62.300 -0.060 0.000 1.081 156 V CB 0.433 32.219 31.823 -0.061 0.000 0.752 156 V HN 0.840 nan 8.190 nan 0.000 0.472 157 S N -2.752 112.730 115.700 -0.364 0.000 2.608 157 S HA 0.197 4.669 4.470 0.003 0.000 0.285 157 S C -0.323 174.201 174.600 -0.126 0.000 1.108 157 S CA -0.341 57.669 58.200 -0.316 0.000 0.858 157 S CB 0.380 63.499 63.200 -0.135 0.000 1.077 157 S HN 0.482 nan 8.310 nan 0.000 0.450 158 W N 2.743 123.954 121.300 -0.149 0.000 2.491 158 W HA -0.447 4.215 4.660 0.003 0.000 0.335 158 W C 1.257 177.919 176.519 0.238 0.000 1.693 158 W CA 3.500 60.877 57.345 0.054 0.000 1.699 158 W CB -1.720 27.700 29.460 -0.066 0.000 0.914 158 W HN 1.401 nan 8.180 nan 0.000 0.480 159 S N 0.818 116.248 115.700 -0.450 0.000 2.575 159 S HA 0.317 4.789 4.470 0.003 0.000 0.237 159 S C -0.255 174.140 174.600 -0.341 0.000 0.975 159 S CA -0.174 57.562 58.200 -0.774 0.000 0.960 159 S CB 0.452 62.992 63.200 -1.099 0.000 0.822 159 S HN 0.375 nan 8.310 nan 0.000 0.472 160 E N 0.697 120.733 120.200 -0.272 0.000 2.158 160 E HA 0.594 4.946 4.350 0.003 0.000 0.271 160 E C -1.508 174.904 176.600 -0.313 0.000 0.911 160 E CA -0.563 55.742 56.400 -0.158 0.000 0.767 160 E CB 1.172 30.809 29.700 -0.105 0.000 1.120 160 E HN 0.347 nan 8.360 nan 0.000 0.405 161 F N 1.148 121.089 119.950 -0.015 0.000 2.603 161 F HA 0.635 5.164 4.527 0.003 0.000 0.317 161 F C -0.230 175.549 175.800 -0.036 0.000 1.066 161 F CA -0.956 57.049 58.000 0.008 0.000 0.941 161 F CB 1.705 40.681 39.000 -0.040 0.000 1.291 161 F HN 0.186 nan 8.300 nan 0.000 0.472 162 V N 0.078 120.068 119.914 0.127 0.000 3.188 162 V HA 0.686 4.808 4.120 0.003 0.000 0.305 162 V C -0.786 175.265 176.094 -0.072 0.000 1.232 162 V CA -0.271 62.029 62.300 0.000 0.000 1.043 162 V CB 2.596 34.384 31.823 -0.058 0.000 1.068 162 V HN 0.904 nan 8.190 nan 0.000 0.439 163 T N 1.496 115.986 114.554 -0.106 0.000 2.804 163 T HA 0.680 5.031 4.350 0.003 0.000 0.272 163 T C -0.936 173.595 174.700 -0.282 0.000 0.986 163 T CA -0.348 61.644 62.100 -0.180 0.000 0.999 163 T CB 0.995 69.868 68.868 0.009 0.000 1.307 163 T HN 0.330 nan 8.240 nan 0.000 0.586 164 F N 1.528 121.535 119.950 0.095 0.000 2.371 164 F HA 0.479 5.008 4.527 0.003 0.000 0.329 164 F C 1.271 177.113 175.800 0.070 0.000 1.107 164 F CA -0.364 57.684 58.000 0.080 0.000 1.137 164 F CB 0.947 40.000 39.000 0.088 0.000 1.214 164 F HN 0.395 nan 8.300 nan 0.000 0.536 165 S N 0.622 116.472 115.700 0.250 0.000 2.573 165 S HA 0.010 4.482 4.470 0.003 0.000 0.277 165 S C 0.921 175.627 174.600 0.177 0.000 1.346 165 S CA -0.320 57.986 58.200 0.176 0.000 1.034 165 S CB 0.425 63.719 63.200 0.157 0.000 0.879 165 S HN 0.732 nan 8.310 nan 0.000 0.528 166 E N 0.577 120.848 120.200 0.119 0.000 2.479 166 E HA 0.002 4.354 4.350 0.003 0.000 0.193 166 E C -0.125 176.510 176.600 0.058 0.000 1.049 166 E CA -0.094 56.359 56.400 0.088 0.000 0.870 166 E CB 0.242 29.982 29.700 0.066 0.000 0.944 166 E HN 0.573 nan 8.360 nan 0.000 0.492 167 K N 0.570 121.010 120.400 0.066 0.000 2.310 167 K HA 0.301 4.623 4.320 0.003 0.000 0.290 167 K C -0.334 176.274 176.600 0.014 0.000 1.077 167 K CA -0.442 55.852 56.287 0.013 0.000 0.922 167 K CB 0.626 33.130 32.500 0.007 0.000 1.057 167 K HN -0.145 nan 8.250 nan 0.000 0.479 168 V N 4.500 124.382 119.914 -0.053 0.000 2.509 168 V HA 0.252 4.374 4.120 0.003 0.000 0.284 168 V C 0.328 176.325 176.094 -0.163 0.000 1.047 168 V CA -0.631 61.654 62.300 -0.025 0.000 0.952 168 V CB 0.535 32.343 31.823 -0.025 0.000 0.988 168 V HN 0.890 nan 8.190 nan 0.000 0.469 169 H N 4.073 123.140 119.070 -0.004 0.000 2.476 169 H HA 0.423 4.981 4.556 0.003 0.000 0.328 169 H C -0.506 174.815 175.328 -0.012 0.000 1.073 169 H CA -0.687 55.358 56.048 -0.004 0.000 1.229 169 H CB 1.670 31.432 29.762 0.001 0.000 1.432 169 H HN 0.544 nan 8.280 nan 0.000 0.477 170 K N 1.471 121.906 120.400 0.058 0.000 2.183 170 K HA 0.386 4.708 4.320 0.003 0.000 0.274 170 K C 0.456 177.078 176.600 0.036 0.000 1.009 170 K CA -0.425 55.879 56.287 0.028 0.000 0.888 170 K CB 1.857 34.358 32.500 0.001 0.000 1.078 170 K HN 0.624 nan 8.250 nan 0.000 0.459 171 A N 3.111 125.944 122.820 0.021 0.000 2.147 171 A HA -0.018 4.304 4.320 0.003 0.000 0.211 171 A C 0.439 178.026 177.584 0.005 0.000 1.160 171 A CA 0.793 52.838 52.037 0.014 0.000 0.781 171 A CB -0.113 18.889 19.000 0.003 0.000 0.842 171 A HN 0.867 nan 8.150 nan 0.000 0.475 172 E N 0.000 120.200 120.200 -0.000 0.000 2.725 172 E HA 0.000 4.352 4.350 0.003 0.000 0.291 172 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 172 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440