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 1vh1_1_C DATA FIRST_RESID 2 DATA SEQUENCE SFVVIIPARY ASTRLPGKPL VDINGKPXIV HVLERARESG AERIIVATDH DATA SEQUENCE EDVARAVEAA GGEVCXTXXX XQSGTERLAE VVEKCAFSDD TVIVNVQGDE DATA SEQUENCE PXIPATIIRQ VADNLAQRQV GXATLAVPIH NAEEAFNPNA VKVVLDAEGY DATA SEQUENCE ALYFSRATIP WDRDRFAXXX XXVGDNFLRH LGIYGYRAGF IRRYVNWQPS DATA SEQUENCE PLEHIEXLEQ LRVLWYGEKI HVAVAQEXXX XGVDTPEDLE RVRAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.695 174.600 0.158 0.000 1.055 2 S CA 0.000 58.234 58.200 0.057 0.000 1.107 2 S CB 0.000 63.249 63.200 0.082 0.000 0.593 3 F N 1.235 121.153 119.950 -0.053 0.000 2.690 3 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 3 F C -1.768 173.984 175.800 -0.080 0.000 1.111 3 F CA -0.973 56.985 58.000 -0.070 0.000 1.003 3 F CB 1.064 40.039 39.000 -0.042 0.000 1.283 3 F HN -0.041 nan 8.300 nan 0.000 0.442 4 V N 3.418 123.348 119.914 0.026 0.000 2.630 4 V HA 0.763 4.883 4.120 -0.000 0.000 0.305 4 V C -0.639 175.555 176.094 0.167 0.000 1.046 4 V CA -0.910 61.357 62.300 -0.055 0.000 0.934 4 V CB 1.748 33.410 31.823 -0.268 0.000 1.003 4 V HN 0.791 nan 8.190 nan 0.000 0.451 5 V N 5.197 125.193 119.914 0.137 0.000 2.495 5 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 5 V C -0.386 175.800 176.094 0.154 0.000 1.031 5 V CA -0.415 61.999 62.300 0.190 0.000 0.871 5 V CB 1.849 33.794 31.823 0.203 0.000 0.988 5 V HN 0.643 nan 8.190 nan 0.000 0.432 6 I N 5.755 126.424 120.570 0.166 0.000 2.389 6 I HA 0.495 4.665 4.170 -0.000 0.000 0.288 6 I C -0.712 175.484 176.117 0.131 0.000 0.999 6 I CA -0.396 60.997 61.300 0.154 0.000 1.129 6 I CB 1.885 39.989 38.000 0.175 0.000 1.288 6 I HN 0.442 nan 8.210 nan 0.000 0.444 7 I N 8.195 128.830 120.570 0.108 0.000 2.388 7 I HA 0.278 4.448 4.170 -0.000 0.000 0.281 7 I C -2.365 173.803 176.117 0.085 0.000 1.046 7 I CA -1.890 59.465 61.300 0.092 0.000 1.187 7 I CB 1.055 39.102 38.000 0.079 0.000 1.351 7 I HN 0.209 nan 8.210 nan 0.000 0.472 8 P HA 0.075 nan 4.420 nan 0.000 0.269 8 P C -0.291 177.054 177.300 0.073 0.000 1.252 8 P CA -0.166 62.982 63.100 0.080 0.000 0.780 8 P CB 0.742 32.491 31.700 0.082 0.000 0.829 9 A N 3.315 126.182 122.820 0.078 0.000 2.807 9 A HA 0.492 4.812 4.320 -0.000 0.000 0.307 9 A C 0.953 178.586 177.584 0.081 0.000 1.532 9 A CA -0.512 51.568 52.037 0.072 0.000 1.215 9 A CB -0.712 18.338 19.000 0.083 0.000 1.127 9 A HN 0.536 nan 8.150 nan 0.000 0.543 10 R N 1.005 121.540 120.500 0.058 0.000 2.421 10 R HA 0.249 4.589 4.340 -0.000 0.000 0.305 10 R C 0.315 176.636 176.300 0.036 0.000 1.039 10 R CA 0.423 56.560 56.100 0.062 0.000 1.003 10 R CB -0.734 29.592 30.300 0.044 0.000 0.959 10 R HN 0.884 nan 8.270 nan 0.000 0.427 11 Y N 2.508 122.768 120.300 -0.068 0.000 2.230 11 Y HA 0.377 4.927 4.550 -0.000 0.000 0.294 11 Y C 1.674 177.520 175.900 -0.091 0.000 1.120 11 Y CA 1.321 59.331 58.100 -0.151 0.000 1.129 11 Y CB 0.304 38.544 38.460 -0.366 0.000 1.040 11 Y HN 0.868 nan 8.280 nan 0.000 0.519 12 A N 0.287 123.199 122.820 0.154 0.000 2.462 12 A HA 0.441 4.761 4.320 -0.000 0.000 0.243 12 A C -0.171 177.430 177.584 0.029 0.000 1.076 12 A CA 0.615 52.715 52.037 0.106 0.000 0.773 12 A CB -0.058 19.013 19.000 0.118 0.000 1.010 12 A HN 0.275 nan 8.150 nan 0.000 0.493 13 S N 0.672 116.381 115.700 0.014 0.000 2.590 13 S HA 0.364 4.834 4.470 -0.000 0.000 0.286 13 S C 0.848 175.452 174.600 0.006 0.000 1.147 13 S CA 0.203 58.403 58.200 -0.000 0.000 0.963 13 S CB 0.437 63.621 63.200 -0.026 0.000 1.124 13 S HN 1.580 nan 8.310 nan 0.000 0.458 14 T N 3.394 117.955 114.554 0.012 0.000 2.624 14 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 14 T C 1.622 176.325 174.700 0.006 0.000 1.041 14 T CA 1.354 63.462 62.100 0.014 0.000 1.159 14 T CB -0.460 68.416 68.868 0.014 0.000 0.863 14 T HN 0.703 nan 8.240 nan 0.000 0.434 15 R N 0.434 120.933 120.500 -0.001 0.000 2.161 15 R HA 0.355 4.695 4.340 -0.000 0.000 0.213 15 R C 0.583 176.874 176.300 -0.016 0.000 1.055 15 R CA 0.411 56.507 56.100 -0.006 0.000 0.996 15 R CB -0.047 30.249 30.300 -0.007 0.000 0.901 15 R HN 0.371 nan 8.270 nan 0.000 0.456 16 L N 3.317 124.524 121.223 -0.026 0.000 2.353 16 L HA 0.377 4.717 4.340 -0.000 0.000 0.270 16 L C -2.458 174.369 176.870 -0.071 0.000 1.003 16 L CA -2.123 52.689 54.840 -0.047 0.000 0.862 16 L CB 2.221 44.246 42.059 -0.058 0.000 1.221 16 L HN -0.184 nan 8.230 nan 0.000 0.430 17 P HA 0.207 nan 4.420 nan 0.000 0.287 17 P C 0.428 177.610 177.300 -0.196 0.000 1.281 17 P CA 0.237 63.290 63.100 -0.078 0.000 0.781 17 P CB 1.594 33.290 31.700 -0.008 0.000 0.903 18 G N 3.580 112.097 108.800 -0.472 0.000 2.289 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 18 G C 0.999 175.553 174.900 -0.578 0.000 1.089 18 G CA -0.014 44.550 45.100 -0.893 0.000 0.939 18 G HN 0.523 nan 8.290 nan 0.000 0.499 19 K N 0.136 120.246 120.400 -0.482 0.000 2.015 19 K HA -0.177 4.143 4.320 -0.000 0.000 0.220 19 K C 0.081 176.554 176.600 -0.212 0.000 1.055 19 K CA 2.034 58.163 56.287 -0.264 0.000 0.951 19 K CB -0.919 31.466 32.500 -0.192 0.000 0.725 19 K HN 0.448 nan 8.250 nan 0.000 0.449 20 P HA -0.168 nan 4.420 nan 0.000 0.217 20 P C 1.142 178.402 177.300 -0.067 0.000 1.148 20 P CA 1.496 64.531 63.100 -0.107 0.000 0.834 20 P CB -0.104 31.556 31.700 -0.065 0.000 0.783 21 L N -1.646 119.514 121.223 -0.105 0.000 2.667 21 L HA 0.131 4.471 4.340 -0.000 0.000 0.232 21 L C 0.547 177.394 176.870 -0.039 0.000 1.138 21 L CA -0.417 54.398 54.840 -0.042 0.000 0.921 21 L CB 0.112 42.162 42.059 -0.015 0.000 1.180 21 L HN -0.278 nan 8.230 nan 0.000 0.487 22 V N 1.497 121.375 119.914 -0.060 0.000 2.529 22 V HA -0.095 4.025 4.120 -0.000 0.000 0.292 22 V C 0.658 176.748 176.094 -0.007 0.000 1.028 22 V CA 0.054 62.329 62.300 -0.042 0.000 1.074 22 V CB 0.739 32.526 31.823 -0.060 0.000 0.958 22 V HN 0.252 nan 8.190 nan 0.000 0.481 23 D N 5.395 125.796 120.400 0.003 0.000 2.425 23 D HA 0.138 4.778 4.640 -0.000 0.000 0.247 23 D C -0.470 175.842 176.300 0.021 0.000 1.147 23 D CA 0.002 54.018 54.000 0.027 0.000 0.879 23 D CB 0.676 41.489 40.800 0.022 0.000 1.179 23 D HN 0.461 nan 8.370 nan 0.000 0.456 24 I N 3.592 124.195 120.570 0.056 0.000 2.623 24 I HA 0.088 4.258 4.170 -0.000 0.000 0.275 24 I C -0.085 176.071 176.117 0.064 0.000 1.108 24 I CA -0.616 60.674 61.300 -0.017 0.000 1.120 24 I CB 0.591 38.477 38.000 -0.190 0.000 1.249 24 I HN 0.401 nan 8.210 nan 0.000 0.500 25 N N 4.437 123.167 118.700 0.049 0.000 2.776 25 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 25 N C 0.825 176.394 175.510 0.098 0.000 1.111 25 N CA 1.304 54.395 53.050 0.069 0.000 0.711 25 N CB -0.957 37.572 38.487 0.070 0.000 1.065 25 N HN 1.088 nan 8.380 nan 0.000 0.556 26 G N -1.486 107.365 108.800 0.085 0.000 2.201 26 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.212 26 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.212 26 G C -0.069 174.860 174.900 0.048 0.000 0.994 26 G CA 0.408 45.542 45.100 0.056 0.000 0.644 26 G HN 0.448 nan 8.290 nan 0.000 0.508 27 K N 0.998 121.459 120.400 0.102 0.000 2.501 27 K HA 0.573 4.893 4.320 -0.000 0.000 0.252 27 K C -2.464 174.218 176.600 0.136 0.000 0.934 27 K CA -2.016 54.292 56.287 0.035 0.000 0.797 27 K CB 3.098 35.461 32.500 -0.228 0.000 1.270 27 K HN -0.038 nan 8.250 nan 0.000 0.431 31 V N 1.073 121.011 119.914 0.041 0.000 2.427 31 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 31 V C 2.157 178.232 176.094 -0.032 0.000 1.051 31 V CA 2.777 65.069 62.300 -0.014 0.000 1.048 31 V CB -0.914 30.872 31.823 -0.062 0.000 0.666 31 V HN 0.505 nan 8.190 nan 0.000 0.456 32 H N -0.732 118.341 119.070 0.005 0.000 2.353 32 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 32 H C 2.160 177.493 175.328 0.009 0.000 1.090 32 H CA 1.981 58.032 56.048 0.005 0.000 1.327 32 H CB -0.231 29.531 29.762 -0.000 0.000 1.383 32 H HN 0.265 nan 8.280 nan 0.000 0.508 33 V N 0.705 120.700 119.914 0.135 0.000 2.407 33 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 33 V C 2.332 178.464 176.094 0.064 0.000 1.055 33 V CA 1.495 63.845 62.300 0.083 0.000 1.049 33 V CB -0.608 31.254 31.823 0.064 0.000 0.662 33 V HN 0.319 nan 8.190 nan 0.000 0.455 34 L N 0.356 121.609 121.223 0.050 0.000 2.201 34 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 34 L C 2.154 179.038 176.870 0.024 0.000 1.105 34 L CA 1.806 56.666 54.840 0.034 0.000 0.775 34 L CB -0.652 41.420 42.059 0.022 0.000 0.913 34 L HN 0.364 nan 8.230 nan 0.000 0.440 35 E N -0.998 119.213 120.200 0.018 0.000 2.170 35 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 35 E C 2.105 178.724 176.600 0.032 0.000 0.981 35 E CA 0.355 56.761 56.400 0.011 0.000 0.830 35 E CB 0.012 29.701 29.700 -0.018 0.000 0.775 35 E HN 0.410 nan 8.360 nan 0.000 0.470 36 R N 0.707 121.238 120.500 0.051 0.000 2.073 36 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 36 R C 2.275 178.611 176.300 0.061 0.000 1.134 36 R CA 1.273 57.405 56.100 0.055 0.000 0.952 36 R CB -0.734 29.600 30.300 0.057 0.000 0.850 36 R HN 0.128 nan 8.270 nan 0.000 0.433 37 A N 1.523 124.382 122.820 0.065 0.000 1.972 37 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 37 A C 2.272 179.889 177.584 0.056 0.000 1.169 37 A CA 1.165 53.252 52.037 0.083 0.000 0.635 37 A CB -0.366 18.685 19.000 0.084 0.000 0.810 37 A HN 0.236 nan 8.150 nan 0.000 0.446 38 R N -0.585 119.932 120.500 0.029 0.000 2.075 38 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 38 R C 2.010 178.319 176.300 0.014 0.000 1.126 38 R CA 1.591 57.694 56.100 0.005 0.000 0.963 38 R CB -0.246 30.053 30.300 -0.001 0.000 0.858 38 R HN 0.642 nan 8.270 nan 0.000 0.435 39 E N 0.179 120.397 120.200 0.031 0.000 2.208 39 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 39 E C 1.974 178.609 176.600 0.058 0.000 0.988 39 E CA 1.277 57.698 56.400 0.035 0.000 0.828 39 E CB 0.067 29.788 29.700 0.035 0.000 0.763 39 E HN 0.275 nan 8.360 nan 0.000 0.478 40 S N -0.480 115.275 115.700 0.091 0.000 2.400 40 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 40 S C 1.788 176.509 174.600 0.201 0.000 1.025 40 S CA 1.213 59.513 58.200 0.167 0.000 0.993 40 S CB -0.225 63.133 63.200 0.265 0.000 0.808 40 S HN 0.404 nan 8.310 nan 0.000 0.478 41 G N 0.363 109.212 108.800 0.081 0.000 2.163 41 G HA2 0.057 4.017 3.960 -0.000 0.000 0.213 41 G HA3 0.057 4.017 3.960 -0.000 0.000 0.213 41 G C 0.246 174.965 174.900 -0.302 0.000 0.991 41 G CA 0.023 45.112 45.100 -0.019 0.000 0.653 41 G HN 1.361 nan 8.290 nan 0.000 0.518 42 A N 0.646 123.187 122.820 -0.466 0.000 2.555 42 A HA 0.468 4.788 4.320 -0.000 0.000 0.233 42 A C 1.383 178.630 177.584 -0.563 0.000 1.060 42 A CA 1.346 52.758 52.037 -1.041 0.000 0.759 42 A CB 0.165 18.887 19.000 -0.464 0.000 0.995 42 A HN 1.153 nan 8.150 nan 0.000 0.506 43 E N 0.945 120.824 120.200 -0.536 0.000 2.385 43 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 43 E C 0.685 177.190 176.600 -0.159 0.000 1.013 43 E CA 0.388 56.631 56.400 -0.262 0.000 0.866 43 E CB 0.287 29.862 29.700 -0.208 0.000 0.832 43 E HN 0.576 nan 8.360 nan 0.000 0.500 44 R N 0.434 120.836 120.500 -0.162 0.000 2.535 44 R HA 0.425 4.765 4.340 -0.000 0.000 0.274 44 R C -1.997 174.290 176.300 -0.022 0.000 1.090 44 R CA -0.603 55.466 56.100 -0.052 0.000 0.930 44 R CB 1.430 31.736 30.300 0.011 0.000 1.223 44 R HN 0.028 nan 8.270 nan 0.000 0.441 45 I N 5.637 126.216 120.570 0.015 0.000 2.439 45 I HA 0.393 4.563 4.170 -0.000 0.000 0.283 45 I C -0.575 175.582 176.117 0.067 0.000 1.023 45 I CA -0.255 61.072 61.300 0.045 0.000 1.100 45 I CB 1.833 39.852 38.000 0.031 0.000 1.238 45 I HN 0.416 nan 8.210 nan 0.000 0.445 46 I N 6.297 126.925 120.570 0.096 0.000 2.354 46 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 46 I C -0.414 175.754 176.117 0.085 0.000 0.989 46 I CA -0.961 60.395 61.300 0.093 0.000 1.188 46 I CB 1.743 39.817 38.000 0.123 0.000 1.342 46 I HN 0.158 nan 8.210 nan 0.000 0.457 47 V N 5.789 125.744 119.914 0.068 0.000 2.383 47 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 47 V C 0.485 176.620 176.094 0.067 0.000 1.036 47 V CA -0.555 61.786 62.300 0.068 0.000 0.889 47 V CB 1.299 33.158 31.823 0.061 0.000 0.985 47 V HN 0.826 nan 8.190 nan 0.000 0.459 48 A N 4.067 126.930 122.820 0.073 0.000 2.260 48 A HA 0.732 5.052 4.320 -0.000 0.000 0.312 48 A C 0.086 177.717 177.584 0.079 0.000 1.321 48 A CA -0.192 51.886 52.037 0.068 0.000 0.928 48 A CB 0.809 19.849 19.000 0.067 0.000 1.158 48 A HN 0.793 nan 8.150 nan 0.000 0.542 49 T N 0.563 115.166 114.554 0.080 0.000 2.853 49 T HA 0.455 4.805 4.350 -0.000 0.000 0.311 49 T C -0.905 173.856 174.700 0.101 0.000 1.307 49 T CA -0.069 62.099 62.100 0.113 0.000 1.019 49 T CB 1.379 70.327 68.868 0.133 0.000 1.264 49 T HN 0.645 nan 8.240 nan 0.000 0.497 50 D N 0.951 121.439 120.400 0.147 0.000 2.462 50 D HA 0.172 4.812 4.640 -0.000 0.000 0.221 50 D C -0.151 176.120 176.300 -0.048 0.000 1.173 50 D CA -0.097 53.936 54.000 0.054 0.000 0.831 50 D CB -0.140 40.677 40.800 0.028 0.000 1.001 50 D HN 0.439 nan 8.370 nan 0.000 0.499 51 H N -0.587 118.450 119.070 -0.054 0.000 2.538 51 H HA 0.494 5.050 4.556 -0.000 0.000 0.353 51 H C 1.225 176.538 175.328 -0.025 0.000 1.109 51 H CA 0.130 56.123 56.048 -0.092 0.000 1.192 51 H CB 2.071 31.729 29.762 -0.174 0.000 1.555 51 H HN -0.018 nan 8.280 nan 0.000 0.518 52 E N 2.057 122.280 120.200 0.038 0.000 2.208 52 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 52 E C 1.256 177.904 176.600 0.080 0.000 0.988 52 E CA 1.449 57.873 56.400 0.041 0.000 0.828 52 E CB -0.531 29.171 29.700 0.003 0.000 0.763 52 E HN 0.837 nan 8.360 nan 0.000 0.478 53 D N 0.562 121.038 120.400 0.127 0.000 2.078 53 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 53 D C 1.920 178.297 176.300 0.130 0.000 0.990 53 D CA 1.748 55.828 54.000 0.134 0.000 0.827 53 D CB -0.905 40.003 40.800 0.179 0.000 0.975 53 D HN 0.331 nan 8.370 nan 0.000 0.451 54 V N 1.302 121.320 119.914 0.175 0.000 2.332 54 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 54 V C 2.791 178.942 176.094 0.096 0.000 1.055 54 V CA 2.010 64.392 62.300 0.137 0.000 1.038 54 V CB -1.212 30.715 31.823 0.174 0.000 0.651 54 V HN 0.409 nan 8.190 nan 0.000 0.450 55 A N -0.032 122.843 122.820 0.092 0.000 1.908 55 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 55 A C 2.356 179.969 177.584 0.047 0.000 1.181 55 A CA 2.257 54.331 52.037 0.061 0.000 0.627 55 A CB -0.526 18.503 19.000 0.049 0.000 0.818 55 A HN 0.460 nan 8.150 nan 0.000 0.445 56 R N -0.534 119.995 120.500 0.048 0.000 2.092 56 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 56 R C 2.379 178.699 176.300 0.033 0.000 1.119 56 R CA 1.396 57.517 56.100 0.036 0.000 0.970 56 R CB -0.537 29.784 30.300 0.036 0.000 0.864 56 R HN 0.506 nan 8.270 nan 0.000 0.440 57 A N -0.201 122.644 122.820 0.041 0.000 1.873 57 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 57 A C 2.222 179.820 177.584 0.024 0.000 1.186 57 A CA 1.621 53.677 52.037 0.032 0.000 0.616 57 A CB -0.640 18.383 19.000 0.038 0.000 0.823 57 A HN 0.134 nan 8.150 nan 0.000 0.442 58 V N 0.256 120.189 119.914 0.032 0.000 2.343 58 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 58 V C 2.364 178.470 176.094 0.019 0.000 1.051 58 V CA 2.319 64.635 62.300 0.026 0.000 1.036 58 V CB -0.969 30.876 31.823 0.037 0.000 0.654 58 V HN 0.641 nan 8.190 nan 0.000 0.451 59 E N 0.412 120.624 120.200 0.021 0.000 2.150 59 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 59 E C 2.317 178.923 176.600 0.010 0.000 0.985 59 E CA 1.114 57.523 56.400 0.015 0.000 0.814 59 E CB -0.339 29.371 29.700 0.016 0.000 0.752 59 E HN 0.599 nan 8.360 nan 0.000 0.466 60 A N 1.466 124.292 122.820 0.011 0.000 1.972 60 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 60 A C 2.266 179.850 177.584 0.000 0.000 1.169 60 A CA 1.543 53.584 52.037 0.006 0.000 0.635 60 A CB -0.387 18.617 19.000 0.007 0.000 0.810 60 A HN 0.263 nan 8.150 nan 0.000 0.446 61 A N -1.753 121.066 122.820 -0.001 0.000 2.259 61 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 61 A C 1.643 179.223 177.584 -0.007 0.000 1.201 61 A CA 1.076 53.108 52.037 -0.009 0.000 0.824 61 A CB -1.015 17.975 19.000 -0.017 0.000 0.838 61 A HN 1.893 nan 8.150 nan 0.000 0.485 62 G N -1.815 106.985 108.800 -0.001 0.000 2.136 62 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.242 62 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.242 62 G C 0.562 175.463 174.900 0.003 0.000 0.989 62 G CA 0.233 45.332 45.100 -0.000 0.000 0.682 62 G HN 1.373 nan 8.290 nan 0.000 0.522 63 G N -0.859 107.946 108.800 0.007 0.000 2.437 63 G HA2 0.617 4.577 3.960 -0.000 0.000 0.319 63 G HA3 0.617 4.577 3.960 -0.000 0.000 0.319 63 G C -0.413 174.499 174.900 0.019 0.000 1.158 63 G CA -0.140 44.968 45.100 0.013 0.000 0.899 63 G HN 0.381 nan 8.290 nan 0.000 0.502 64 E N -0.453 119.762 120.200 0.026 0.000 2.231 64 E HA 0.524 4.874 4.350 -0.000 0.000 0.277 64 E C -0.867 175.755 176.600 0.036 0.000 0.999 64 E CA -0.500 55.918 56.400 0.029 0.000 0.827 64 E CB 1.659 31.381 29.700 0.036 0.000 1.101 64 E HN 0.168 nan 8.360 nan 0.000 0.393 65 V N 3.527 123.460 119.914 0.031 0.000 2.789 65 V HA 0.376 4.496 4.120 -0.000 0.000 0.311 65 V C -0.304 175.806 176.094 0.026 0.000 1.073 65 V CA -0.889 61.432 62.300 0.035 0.000 0.921 65 V CB 1.569 33.413 31.823 0.035 0.000 1.009 65 V HN 0.919 nan 8.190 nan 0.000 0.426 74 S N -1.741 113.989 115.700 0.050 0.000 2.727 74 S HA 0.630 5.100 4.470 -0.000 0.000 0.249 74 S C 1.830 176.460 174.600 0.050 0.000 1.079 74 S CA 1.755 59.994 58.200 0.065 0.000 0.912 74 S CB 0.584 63.839 63.200 0.090 0.000 0.861 74 S HN 2.039 nan 8.310 nan 0.000 0.484 75 G N 0.094 108.913 108.800 0.032 0.000 2.792 75 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.201 75 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.201 75 G C 1.411 176.302 174.900 -0.015 0.000 1.322 75 G CA 1.011 46.125 45.100 0.024 0.000 0.910 75 G HN 1.088 nan 8.290 nan 0.000 0.535 76 T N 0.539 115.060 114.554 -0.056 0.000 2.995 76 T HA 0.134 4.484 4.350 -0.000 0.000 0.269 76 T C 1.875 176.503 174.700 -0.120 0.000 1.091 76 T CA 2.075 64.072 62.100 -0.171 0.000 1.128 76 T CB -0.217 68.423 68.868 -0.380 0.000 0.891 76 T HN 0.547 nan 8.240 nan 0.000 0.492 77 E N 0.055 120.236 120.200 -0.032 0.000 2.216 77 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 77 E C 2.869 179.456 176.600 -0.023 0.000 0.988 77 E CA 0.889 57.280 56.400 -0.015 0.000 0.834 77 E CB -0.134 29.577 29.700 0.019 0.000 0.772 77 E HN 0.592 nan 8.360 nan 0.000 0.479 78 R N 0.819 121.311 120.500 -0.013 0.000 2.092 78 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 78 R C 2.061 178.355 176.300 -0.010 0.000 1.119 78 R CA 1.023 57.121 56.100 -0.002 0.000 0.970 78 R CB -1.237 29.074 30.300 0.018 0.000 0.864 78 R HN 0.038 nan 8.270 nan 0.000 0.440 79 L N 0.256 121.461 121.223 -0.030 0.000 2.093 79 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 79 L C 2.929 179.771 176.870 -0.047 0.000 1.085 79 L CA 1.811 56.631 54.840 -0.034 0.000 0.755 79 L CB -0.570 41.427 42.059 -0.103 0.000 0.904 79 L HN 0.460 nan 8.230 nan 0.000 0.435 80 A N -1.096 121.678 122.820 -0.076 0.000 1.902 80 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 80 A C 2.322 179.874 177.584 -0.053 0.000 1.181 80 A CA 1.868 53.862 52.037 -0.071 0.000 0.623 80 A CB -0.630 18.327 19.000 -0.072 0.000 0.818 80 A HN 0.545 nan 8.150 nan 0.000 0.443 81 E N -0.159 120.016 120.200 -0.042 0.000 2.077 81 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 81 E C 1.884 178.449 176.600 -0.058 0.000 0.989 81 E CA 1.512 57.886 56.400 -0.043 0.000 0.800 81 E CB -0.125 29.558 29.700 -0.028 0.000 0.746 81 E HN 0.340 nan 8.360 nan 0.000 0.452 82 V N 0.659 120.547 119.914 -0.044 0.000 2.343 82 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 82 V C 2.449 178.454 176.094 -0.148 0.000 1.051 82 V CA 1.393 63.657 62.300 -0.060 0.000 1.036 82 V CB -0.294 31.533 31.823 0.008 0.000 0.654 82 V HN 0.205 nan 8.190 nan 0.000 0.451 83 V N -0.311 119.550 119.914 -0.089 0.000 2.343 83 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 83 V C 2.606 178.588 176.094 -0.186 0.000 1.051 83 V CA 1.778 64.012 62.300 -0.109 0.000 1.036 83 V CB -0.595 31.258 31.823 0.050 0.000 0.654 83 V HN 0.511 nan 8.190 nan 0.000 0.451 84 E N -0.145 119.981 120.200 -0.125 0.000 2.072 84 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 84 E C 2.237 178.750 176.600 -0.144 0.000 0.982 84 E CA 0.723 57.056 56.400 -0.112 0.000 0.803 84 E CB -0.361 29.293 29.700 -0.075 0.000 0.755 84 E HN 0.372 nan 8.360 nan 0.000 0.453 85 K N 0.429 120.739 120.400 -0.151 0.000 2.009 85 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 85 K C 2.135 178.607 176.600 -0.213 0.000 1.049 85 K CA 1.183 57.382 56.287 -0.147 0.000 0.929 85 K CB -0.448 31.980 32.500 -0.120 0.000 0.714 85 K HN 0.192 nan 8.250 nan 0.000 0.440 86 C N -0.394 118.682 119.300 -0.375 0.000 2.464 86 C HA 0.167 4.627 4.460 -0.000 0.000 0.278 86 C C 1.318 176.042 174.990 -0.442 0.000 1.375 86 C CA 0.421 59.121 59.018 -0.530 0.000 1.761 86 C CB -0.653 26.376 27.740 -1.184 0.000 1.944 86 C HN 0.608 nan 8.230 nan 0.000 0.509 87 A N -0.716 121.890 122.820 -0.357 0.000 2.925 87 A HA -0.184 4.136 4.320 -0.000 0.000 0.265 87 A C 0.148 177.701 177.584 -0.052 0.000 1.419 87 A CA 0.185 52.124 52.037 -0.162 0.000 0.807 87 A CB -2.606 16.338 19.000 -0.092 0.000 1.043 87 A HN 0.412 nan 8.150 nan 0.000 0.600 88 F N 1.357 121.308 119.950 0.001 0.000 2.595 88 F HA 0.349 4.876 4.527 -0.000 0.000 0.359 88 F C 1.620 177.425 175.800 0.007 0.000 1.147 88 F CA 0.264 58.269 58.000 0.009 0.000 1.341 88 F CB 0.267 39.277 39.000 0.017 0.000 1.104 88 F HN 0.672 nan 8.300 nan 0.000 0.603 89 S N 0.923 116.761 115.700 0.229 0.000 2.593 89 S HA 0.082 4.552 4.470 -0.000 0.000 0.269 89 S C 0.825 175.493 174.600 0.113 0.000 1.334 89 S CA -0.761 57.512 58.200 0.122 0.000 1.015 89 S CB 0.816 64.067 63.200 0.085 0.000 0.912 89 S HN 0.556 nan 8.310 nan 0.000 0.541 90 D N 0.931 121.377 120.400 0.077 0.000 2.158 90 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 90 D C 1.220 177.560 176.300 0.066 0.000 0.995 90 D CA 1.428 55.468 54.000 0.066 0.000 0.846 90 D CB -0.309 40.519 40.800 0.045 0.000 0.941 90 D HN 0.656 nan 8.370 nan 0.000 0.456 91 D N 0.131 120.563 120.400 0.054 0.000 2.269 91 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 91 D C 0.314 176.633 176.300 0.032 0.000 0.963 91 D CA 0.489 54.516 54.000 0.044 0.000 0.864 91 D CB -0.100 40.721 40.800 0.035 0.000 0.936 91 D HN 0.124 nan 8.370 nan 0.000 0.505 92 T N 1.594 116.158 114.554 0.017 0.000 2.871 92 T HA 0.081 4.431 4.350 -0.000 0.000 0.296 92 T C 0.472 175.146 174.700 -0.042 0.000 0.998 92 T CA -0.116 61.951 62.100 -0.054 0.000 1.162 92 T CB 1.442 70.214 68.868 -0.159 0.000 0.947 92 T HN -0.217 nan 8.240 nan 0.000 0.536 93 V N 6.157 126.058 119.914 -0.022 0.000 2.408 93 V HA 0.283 4.403 4.120 -0.000 0.000 0.267 93 V C 0.487 176.606 176.094 0.041 0.000 1.047 93 V CA -0.537 61.784 62.300 0.035 0.000 0.937 93 V CB 0.225 32.089 31.823 0.067 0.000 0.999 93 V HN 0.694 nan 8.190 nan 0.000 0.472 94 I N 5.247 125.869 120.570 0.086 0.000 2.460 94 I HA 0.512 4.682 4.170 -0.000 0.000 0.298 94 I C -0.370 175.866 176.117 0.198 0.000 0.989 94 I CA -0.663 60.720 61.300 0.138 0.000 1.173 94 I CB 1.988 40.103 38.000 0.192 0.000 1.338 94 I HN 0.245 nan 8.210 nan 0.000 0.456 95 V N 5.428 125.455 119.914 0.188 0.000 2.443 95 V HA 0.255 4.375 4.120 -0.000 0.000 0.293 95 V C 0.147 176.346 176.094 0.174 0.000 1.021 95 V CA -0.780 61.590 62.300 0.117 0.000 0.848 95 V CB 1.784 33.612 31.823 0.008 0.000 0.998 95 V HN 0.725 nan 8.190 nan 0.000 0.424 96 N N 4.519 123.339 118.700 0.200 0.000 2.406 96 N HA 0.345 5.085 4.740 -0.000 0.000 0.251 96 N C -1.222 174.372 175.510 0.140 0.000 1.069 96 N CA -0.067 53.121 53.050 0.229 0.000 0.947 96 N CB 1.597 40.312 38.487 0.380 0.000 1.111 96 N HN 0.422 nan 8.380 nan 0.000 0.497 97 V N 3.823 123.805 119.914 0.114 0.000 2.444 97 V HA 0.197 4.317 4.120 -0.000 0.000 0.294 97 V C -0.037 176.100 176.094 0.071 0.000 1.022 97 V CA -0.974 61.369 62.300 0.072 0.000 0.850 97 V CB 1.621 33.486 31.823 0.068 0.000 0.992 97 V HN 0.594 nan 8.190 nan 0.000 0.426 98 Q N 2.472 122.303 119.800 0.051 0.000 2.337 98 Q HA 0.161 4.501 4.340 -0.000 0.000 0.270 98 Q C 1.379 177.402 176.000 0.037 0.000 1.002 98 Q CA 0.526 56.357 55.803 0.046 0.000 0.888 98 Q CB 1.032 29.787 28.738 0.028 0.000 1.222 98 Q HN 0.947 nan 8.270 nan 0.000 0.400 99 G N 1.862 110.685 108.800 0.039 0.000 2.776 99 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.209 99 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.209 99 G C 0.345 175.253 174.900 0.014 0.000 1.145 99 G CA 0.461 45.580 45.100 0.033 0.000 0.791 99 G HN 0.637 nan 8.290 nan 0.000 0.530 100 D N -0.547 119.855 120.400 0.004 0.000 2.501 100 D HA 0.082 4.722 4.640 -0.000 0.000 0.226 100 D C 0.220 176.511 176.300 -0.017 0.000 1.198 100 D CA -0.336 53.656 54.000 -0.013 0.000 0.830 100 D CB -0.057 40.731 40.800 -0.020 0.000 1.014 100 D HN 0.278 nan 8.370 nan 0.000 0.496 101 E N 1.831 122.027 120.200 -0.008 0.000 3.037 101 E HA 0.238 4.588 4.350 -0.000 0.000 0.220 101 E C -2.438 174.158 176.600 -0.005 0.000 1.142 101 E CA -1.669 54.722 56.400 -0.015 0.000 0.888 101 E CB 1.648 31.337 29.700 -0.018 0.000 1.329 101 E HN 0.232 nan 8.360 nan 0.000 0.409 105 P HA 0.136 nan 4.420 nan 0.000 0.265 105 P C 0.489 177.795 177.300 0.010 0.000 1.193 105 P CA 0.039 63.141 63.100 0.003 0.000 0.765 105 P CB 1.277 32.974 31.700 -0.005 0.000 0.823 106 A N 3.528 126.362 122.820 0.023 0.000 2.019 106 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 106 A C 1.918 179.522 177.584 0.033 0.000 1.164 106 A CA 2.097 54.157 52.037 0.038 0.000 0.644 106 A CB -1.454 17.574 19.000 0.047 0.000 0.805 106 A HN 0.651 nan 8.150 nan 0.000 0.449 107 T N -1.696 112.867 114.554 0.016 0.000 3.067 107 T HA 0.052 4.402 4.350 -0.000 0.000 0.261 107 T C 1.705 176.394 174.700 -0.018 0.000 1.110 107 T CA 0.832 62.935 62.100 0.006 0.000 1.113 107 T CB -0.594 68.277 68.868 0.004 0.000 0.917 107 T HN 0.686 nan 8.240 nan 0.000 0.499 108 I N -0.880 119.675 120.570 -0.025 0.000 2.500 108 I HA 0.100 4.270 4.170 -0.000 0.000 0.252 108 I C 2.210 178.285 176.117 -0.070 0.000 1.142 108 I CA 0.673 61.944 61.300 -0.049 0.000 1.451 108 I CB -0.510 37.458 38.000 -0.054 0.000 1.093 108 I HN 0.102 nan 8.210 nan 0.000 0.430 109 I N 1.719 122.258 120.570 -0.051 0.000 2.127 109 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 109 I C 2.888 178.900 176.117 -0.176 0.000 1.075 109 I CA 1.884 63.142 61.300 -0.071 0.000 1.334 109 I CB -0.548 37.467 38.000 0.025 0.000 1.040 109 I HN 0.297 nan 8.210 nan 0.000 0.405 110 R N 1.486 121.926 120.500 -0.100 0.000 2.096 110 R HA -0.234 4.106 4.340 -0.000 0.000 0.235 110 R C 2.267 178.460 176.300 -0.178 0.000 1.127 110 R CA 1.882 57.890 56.100 -0.153 0.000 0.968 110 R CB -0.633 29.683 30.300 0.027 0.000 0.861 110 R HN 0.504 nan 8.270 nan 0.000 0.440 111 Q N -0.090 119.642 119.800 -0.112 0.000 2.050 111 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 111 Q C 1.803 177.735 176.000 -0.113 0.000 0.980 111 Q CA 2.241 57.990 55.803 -0.089 0.000 0.840 111 Q CB -0.131 28.572 28.738 -0.059 0.000 0.898 111 Q HN 0.280 nan 8.270 nan 0.000 0.424 112 V N 1.384 121.214 119.914 -0.140 0.000 2.332 112 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 112 V C 2.489 178.470 176.094 -0.187 0.000 1.055 112 V CA 1.837 64.054 62.300 -0.138 0.000 1.038 112 V CB -1.182 30.551 31.823 -0.150 0.000 0.651 112 V HN 0.582 nan 8.190 nan 0.000 0.450 113 A N -0.040 122.576 122.820 -0.341 0.000 1.902 113 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 113 A C 2.000 179.441 177.584 -0.238 0.000 1.181 113 A CA 2.007 53.776 52.037 -0.448 0.000 0.623 113 A CB -0.595 17.733 19.000 -1.119 0.000 0.818 113 A HN 0.556 nan 8.150 nan 0.000 0.443 114 D N 0.286 120.578 120.400 -0.180 0.000 2.097 114 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 114 D C 1.670 177.921 176.300 -0.082 0.000 0.989 114 D CA 1.236 55.179 54.000 -0.095 0.000 0.827 114 D CB -0.503 40.258 40.800 -0.065 0.000 0.966 114 D HN 0.361 nan 8.370 nan 0.000 0.456 115 N N 0.791 119.443 118.700 -0.080 0.000 2.036 115 N HA -0.150 4.590 4.740 -0.000 0.000 0.195 115 N C 1.991 177.451 175.510 -0.084 0.000 1.037 115 N CA 0.485 53.484 53.050 -0.085 0.000 0.855 115 N CB -0.695 37.803 38.487 0.019 0.000 1.033 115 N HN 0.147 nan 8.380 nan 0.000 0.423 116 L N 1.085 122.276 121.223 -0.053 0.000 2.012 116 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 116 L C 2.191 179.039 176.870 -0.035 0.000 1.073 116 L CA 1.859 56.677 54.840 -0.036 0.000 0.748 116 L CB -0.828 41.208 42.059 -0.038 0.000 0.891 116 L HN 0.175 nan 8.230 nan 0.000 0.431 117 A N -1.157 121.639 122.820 -0.040 0.000 1.883 117 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 117 A C 2.142 179.712 177.584 -0.024 0.000 1.186 117 A CA 1.994 54.018 52.037 -0.021 0.000 0.624 117 A CB -0.669 18.323 19.000 -0.012 0.000 0.822 117 A HN 0.664 nan 8.150 nan 0.000 0.444 118 Q N -0.329 119.446 119.800 -0.042 0.000 2.020 118 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 118 Q C 0.546 176.521 176.000 -0.041 0.000 0.982 118 Q CA 0.947 56.724 55.803 -0.044 0.000 0.838 118 Q CB -0.151 28.548 28.738 -0.065 0.000 0.899 118 Q HN 0.523 nan 8.270 nan 0.000 0.423 119 R N 1.603 122.066 120.500 -0.061 0.000 2.340 119 R HA 0.091 4.431 4.340 -0.000 0.000 0.300 119 R C -0.007 176.292 176.300 -0.002 0.000 1.069 119 R CA -0.104 55.981 56.100 -0.025 0.000 0.984 119 R CB 0.633 30.907 30.300 -0.044 0.000 1.003 119 R HN 0.137 nan 8.270 nan 0.000 0.459 120 Q N 2.610 122.413 119.800 0.005 0.000 3.179 120 Q HA 0.065 4.404 4.340 -0.000 0.000 0.328 120 Q C -0.343 175.652 176.000 -0.007 0.000 1.336 120 Q CA 0.104 55.907 55.803 0.000 0.000 0.939 120 Q CB 0.492 29.232 28.738 0.003 0.000 1.658 120 Q HN 0.332 nan 8.270 nan 0.000 0.486 121 V N -0.724 119.185 119.914 -0.007 0.000 3.096 121 V HA 0.751 4.871 4.120 -0.000 0.000 0.319 121 V C 0.549 176.562 176.094 -0.136 0.000 1.082 121 V CA -0.449 61.833 62.300 -0.030 0.000 1.022 121 V CB 1.785 33.657 31.823 0.082 0.000 1.103 121 V HN 0.567 nan 8.190 nan 0.000 0.455 125 T N 0.801 115.374 114.554 0.032 0.000 2.647 125 T HA 0.726 5.076 4.350 -0.000 0.000 0.295 125 T C -1.716 172.948 174.700 -0.060 0.000 1.126 125 T CA -0.414 61.663 62.100 -0.038 0.000 1.040 125 T CB 1.138 70.045 68.868 0.065 0.000 1.472 125 T HN 0.920 nan 8.240 nan 0.000 0.500 126 L N 0.952 122.129 121.223 -0.075 0.000 2.309 126 L HA 0.956 5.296 4.340 -0.000 0.000 0.261 126 L C -0.671 176.187 176.870 -0.019 0.000 1.021 126 L CA -0.707 54.083 54.840 -0.084 0.000 0.823 126 L CB 1.710 43.687 42.059 -0.137 0.000 1.366 126 L HN 0.986 nan 8.230 nan 0.000 0.423 127 A N 1.478 124.271 122.820 -0.045 0.000 2.604 127 A HA 0.726 5.046 4.320 -0.000 0.000 0.295 127 A C -1.336 176.213 177.584 -0.057 0.000 1.067 127 A CA -0.396 51.627 52.037 -0.024 0.000 0.683 127 A CB 1.859 20.859 19.000 0.000 0.000 1.281 127 A HN 0.581 nan 8.150 nan 0.000 0.407 128 V N -1.472 118.406 119.914 -0.061 0.000 2.914 128 V HA 0.865 4.985 4.120 -0.000 0.000 0.314 128 V C -3.098 172.936 176.094 -0.101 0.000 1.084 128 V CA -2.784 59.467 62.300 -0.082 0.000 0.963 128 V CB 1.587 33.356 31.823 -0.090 0.000 1.025 128 V HN 0.626 nan 8.190 nan 0.000 0.432 129 P HA 0.285 nan 4.420 nan 0.000 0.265 129 P C -0.450 176.689 177.300 -0.269 0.000 1.193 129 P CA 0.382 63.382 63.100 -0.167 0.000 0.765 129 P CB 0.218 31.804 31.700 -0.190 0.000 0.823 130 I N 3.686 124.178 120.570 -0.129 0.000 2.365 130 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 130 I C 1.496 177.542 176.117 -0.117 0.000 1.004 130 I CA -0.358 60.863 61.300 -0.133 0.000 1.311 130 I CB 0.879 38.854 38.000 -0.041 0.000 1.401 130 I HN 0.494 nan 8.210 nan 0.000 0.491 131 H N 3.845 122.905 119.070 -0.017 0.000 2.422 131 H HA 0.136 4.692 4.556 0.000 0.000 0.303 131 H C 0.317 175.617 175.328 -0.047 0.000 1.033 131 H CA 0.422 56.459 56.048 -0.019 0.000 1.335 131 H CB 0.130 29.885 29.762 -0.012 0.000 1.458 131 H HN 0.583 nan 8.280 nan 0.000 0.556 132 N N 0.575 119.317 118.700 0.069 0.000 2.466 132 N HA 0.211 4.951 4.740 -0.000 0.000 0.294 132 N C 0.872 176.346 175.510 -0.061 0.000 1.129 132 N CA 0.377 53.432 53.050 0.009 0.000 0.931 132 N CB 2.070 40.571 38.487 0.024 0.000 1.193 132 N HN 0.044 nan 8.380 nan 0.000 0.500 133 A N 1.044 123.841 122.820 -0.038 0.000 1.978 133 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 133 A C 1.947 179.582 177.584 0.085 0.000 1.170 133 A CA 1.771 53.805 52.037 -0.006 0.000 0.636 133 A CB -0.789 18.300 19.000 0.148 0.000 0.810 133 A HN 0.890 nan 8.150 nan 0.000 0.448 134 E N 0.257 120.487 120.200 0.051 0.000 2.033 134 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 134 E C 1.961 178.576 176.600 0.025 0.000 1.011 134 E CA 1.999 58.432 56.400 0.054 0.000 0.815 134 E CB -0.332 29.381 29.700 0.021 0.000 0.755 134 E HN 0.698 nan 8.360 nan 0.000 0.451 135 E N -0.829 119.356 120.200 -0.025 0.000 2.118 135 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 135 E C 1.881 178.414 176.600 -0.111 0.000 0.992 135 E CA 1.078 57.450 56.400 -0.047 0.000 0.804 135 E CB -0.269 29.401 29.700 -0.049 0.000 0.741 135 E HN 0.360 nan 8.360 nan 0.000 0.458 136 A N -0.189 122.476 122.820 -0.258 0.000 2.015 136 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 136 A C 1.474 178.716 177.584 -0.569 0.000 1.163 136 A CA 0.890 52.619 52.037 -0.512 0.000 0.646 136 A CB -0.422 17.993 19.000 -0.975 0.000 0.806 136 A HN 0.342 nan 8.150 nan 0.000 0.448 137 F N -0.556 119.302 119.950 -0.154 0.000 2.664 137 F HA 0.231 4.758 4.527 -0.000 0.000 0.303 137 F C 0.665 176.441 175.800 -0.040 0.000 1.092 137 F CA -0.482 57.451 58.000 -0.110 0.000 1.305 137 F CB 0.165 39.065 39.000 -0.166 0.000 1.054 137 F HN 0.066 nan 8.300 nan 0.000 0.565 138 N N 1.779 120.526 118.700 0.079 0.000 2.420 138 N HA 0.174 4.914 4.740 -0.000 0.000 0.249 138 N C -1.953 173.596 175.510 0.065 0.000 1.033 138 N CA -2.413 50.677 53.050 0.068 0.000 0.944 138 N CB 1.362 39.873 38.487 0.039 0.000 1.113 138 N HN -0.149 nan 8.380 nan 0.000 0.502 139 P HA -0.047 nan 4.420 nan 0.000 0.221 139 P C 0.435 177.776 177.300 0.067 0.000 1.145 139 P CA 0.952 64.100 63.100 0.079 0.000 0.795 139 P CB 0.394 32.142 31.700 0.080 0.000 0.775 140 N N -0.513 118.220 118.700 0.054 0.000 2.494 140 N HA 0.017 4.757 4.740 -0.000 0.000 0.182 140 N C 0.638 176.176 175.510 0.048 0.000 1.076 140 N CA 0.353 53.432 53.050 0.048 0.000 0.908 140 N CB -0.198 38.311 38.487 0.037 0.000 0.967 140 N HN 0.061 nan 8.380 nan 0.000 0.449 141 A N 1.290 124.137 122.820 0.046 0.000 2.294 141 A HA 0.401 4.721 4.320 -0.000 0.000 0.316 141 A C 0.101 177.727 177.584 0.070 0.000 1.359 141 A CA -0.453 51.609 52.037 0.042 0.000 0.956 141 A CB 0.370 19.381 19.000 0.018 0.000 1.155 141 A HN -0.066 nan 8.150 nan 0.000 0.544 142 V N 3.789 123.763 119.914 0.101 0.000 2.470 142 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 142 V C 0.376 176.565 176.094 0.159 0.000 1.040 142 V CA 0.088 62.477 62.300 0.149 0.000 1.008 142 V CB 0.543 32.496 31.823 0.218 0.000 0.990 142 V HN 0.819 nan 8.190 nan 0.000 0.477 143 K N 3.443 123.919 120.400 0.127 0.000 2.118 143 K HA 0.703 5.023 4.320 -0.000 0.000 0.267 143 K C -0.707 175.912 176.600 0.032 0.000 0.991 143 K CA -0.272 56.076 56.287 0.103 0.000 0.916 143 K CB 1.866 34.447 32.500 0.134 0.000 1.041 143 K HN 0.443 nan 8.250 nan 0.000 0.455 144 V N 2.556 122.435 119.914 -0.058 0.000 2.925 144 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 144 V C -1.651 174.302 176.094 -0.234 0.000 1.104 144 V CA -0.802 61.317 62.300 -0.300 0.000 0.954 144 V CB 2.177 33.679 31.823 -0.535 0.000 1.022 144 V HN 0.496 nan 8.190 nan 0.000 0.427 145 V N 4.882 124.643 119.914 -0.255 0.000 2.443 145 V HA 0.706 4.826 4.120 -0.000 0.000 0.293 145 V C -0.834 175.158 176.094 -0.169 0.000 1.021 145 V CA -0.725 61.476 62.300 -0.166 0.000 0.848 145 V CB 1.112 32.883 31.823 -0.087 0.000 0.998 145 V HN 0.656 nan 8.190 nan 0.000 0.424 146 L N 4.451 125.582 121.223 -0.153 0.000 2.387 146 L HA 0.701 5.041 4.340 -0.000 0.000 0.266 146 L C 0.349 177.180 176.870 -0.065 0.000 1.059 146 L CA 0.190 54.955 54.840 -0.123 0.000 0.801 146 L CB 1.338 43.309 42.059 -0.146 0.000 1.223 146 L HN 1.025 nan 8.230 nan 0.000 0.456 147 D N -0.131 120.257 120.400 -0.020 0.000 2.478 147 D HA 0.415 5.055 4.640 -0.000 0.000 0.263 147 D C 0.849 177.150 176.300 0.002 0.000 1.153 147 D CA -0.074 53.933 54.000 0.010 0.000 1.038 147 D CB 0.472 41.308 40.800 0.060 0.000 1.120 147 D HN 0.513 nan 8.370 nan 0.000 0.564 148 A N -0.244 122.584 122.820 0.014 0.000 1.948 148 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 148 A C 1.702 179.293 177.584 0.011 0.000 1.177 148 A CA 1.373 53.414 52.037 0.007 0.000 0.636 148 A CB -0.703 18.305 19.000 0.013 0.000 0.815 148 A HN 0.569 nan 8.150 nan 0.000 0.449 149 E N -1.325 118.905 120.200 0.049 0.000 2.502 149 E HA 0.188 4.538 4.350 -0.000 0.000 0.194 149 E C 1.235 177.776 176.600 -0.098 0.000 1.062 149 E CA 0.679 57.100 56.400 0.035 0.000 0.867 149 E CB -0.284 29.528 29.700 0.186 0.000 0.888 149 E HN 0.851 nan 8.360 nan 0.000 0.510 150 G N 0.908 109.647 108.800 -0.101 0.000 2.141 150 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 150 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 150 G C -0.063 174.662 174.900 -0.292 0.000 0.982 150 G CA 0.019 44.999 45.100 -0.199 0.000 0.662 150 G HN 0.282 nan 8.290 nan 0.000 0.527 151 Y N 0.960 121.285 120.300 0.043 0.000 2.304 151 Y HA 0.519 5.069 4.550 0.000 0.000 0.327 151 Y C 1.115 176.996 175.900 -0.032 0.000 1.209 151 Y CA 0.019 58.147 58.100 0.047 0.000 1.299 151 Y CB 1.051 39.561 38.460 0.084 0.000 1.249 151 Y HN 0.424 nan 8.280 nan 0.000 0.519 152 A N 3.696 126.581 122.820 0.109 0.000 2.440 152 A HA 0.229 4.549 4.320 -0.000 0.000 0.251 152 A C 0.637 178.224 177.584 0.004 0.000 1.089 152 A CA -0.257 51.732 52.037 -0.080 0.000 0.779 152 A CB 0.183 19.050 19.000 -0.222 0.000 1.022 152 A HN 1.022 nan 8.150 nan 0.000 0.492 153 L N 0.706 121.901 121.223 -0.048 0.000 2.221 153 L HA 0.225 4.565 4.340 -0.000 0.000 0.202 153 L C 0.351 177.317 176.870 0.160 0.000 1.074 153 L CA 0.932 55.802 54.840 0.049 0.000 0.795 153 L CB -0.045 42.032 42.059 0.030 0.000 0.960 153 L HN 0.818 nan 8.230 nan 0.000 0.458 154 Y N -1.571 118.648 120.300 -0.136 0.000 2.620 154 Y HA 0.362 4.912 4.550 0.000 0.000 0.331 154 Y C -1.677 174.132 175.900 -0.151 0.000 1.173 154 Y CA -1.295 56.783 58.100 -0.037 0.000 1.076 154 Y CB 1.400 39.871 38.460 0.018 0.000 1.336 154 Y HN -0.245 nan 8.280 nan 0.000 0.459 155 F N 2.913 122.431 119.950 -0.719 0.000 2.495 155 F HA 0.736 5.263 4.527 -0.000 0.000 0.327 155 F C 0.036 175.373 175.800 -0.772 0.000 1.103 155 F CA -0.543 57.142 58.000 -0.525 0.000 0.949 155 F CB 2.228 41.027 39.000 -0.336 0.000 1.142 155 F HN 0.348 nan 8.300 nan 0.000 0.457 156 S N 1.410 117.004 115.700 -0.177 0.000 2.579 156 S HA 0.476 4.946 4.470 -0.000 0.000 0.272 156 S C 0.257 174.897 174.600 0.066 0.000 1.141 156 S CA -0.780 57.376 58.200 -0.073 0.000 0.843 156 S CB 1.527 64.785 63.200 0.097 0.000 1.122 156 S HN 0.734 nan 8.310 nan 0.000 0.468 157 R N 0.895 121.450 120.500 0.092 0.000 2.297 157 R HA 0.304 4.644 4.340 -0.000 0.000 0.197 157 R C 0.776 177.155 176.300 0.132 0.000 0.943 157 R CA 0.402 56.565 56.100 0.105 0.000 1.038 157 R CB 0.042 30.398 30.300 0.094 0.000 0.957 157 R HN 0.558 nan 8.270 nan 0.000 0.484 158 A N 0.926 123.845 122.820 0.165 0.000 2.304 158 A HA 0.254 4.574 4.320 -0.000 0.000 0.271 158 A C 0.022 177.754 177.584 0.247 0.000 1.091 158 A CA -0.248 51.918 52.037 0.215 0.000 0.812 158 A CB 0.569 19.708 19.000 0.231 0.000 1.056 158 A HN 0.046 nan 8.150 nan 0.000 0.489 159 T N 2.273 117.017 114.554 0.318 0.000 2.848 159 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 159 T C 0.056 175.049 174.700 0.488 0.000 0.919 159 T CA 0.640 62.925 62.100 0.308 0.000 1.071 159 T CB -1.482 67.471 68.868 0.141 0.000 0.912 159 T HN 0.522 nan 8.240 nan 0.000 0.570 160 I N 1.531 122.324 120.570 0.372 0.000 2.608 160 I HA 0.707 4.877 4.170 -0.000 0.000 0.295 160 I C -2.742 173.419 176.117 0.073 0.000 1.049 160 I CA -3.271 58.197 61.300 0.281 0.000 1.063 160 I CB 2.161 40.302 38.000 0.234 0.000 1.248 160 I HN 0.133 nan 8.210 nan 0.000 0.424 161 P HA -0.008 nan 4.420 nan 0.000 0.275 161 P C -1.099 176.269 177.300 0.114 0.000 1.228 161 P CA -0.172 62.896 63.100 -0.052 0.000 0.786 161 P CB 0.751 32.323 31.700 -0.215 0.000 0.927 162 W N 3.709 125.053 121.300 0.073 0.000 2.356 162 W HA 0.088 4.748 4.660 0.000 0.000 0.311 162 W C -0.389 176.056 176.519 -0.122 0.000 1.328 162 W CA 0.357 57.799 57.345 0.163 0.000 1.251 162 W CB 0.519 30.089 29.460 0.184 0.000 1.280 162 W HN 0.372 nan 8.180 nan 0.000 0.524 163 D N 6.161 125.895 120.400 -1.109 0.000 2.365 163 D HA 0.018 4.658 4.640 -0.000 0.000 0.237 163 D C 1.468 177.275 176.300 -0.820 0.000 1.190 163 D CA 0.061 53.408 54.000 -1.089 0.000 0.867 163 D CB 0.882 40.780 40.800 -1.504 0.000 1.050 163 D HN 0.355 nan 8.370 nan 0.000 0.491 164 R N 3.117 123.527 120.500 -0.150 0.000 2.082 164 R HA -0.210 4.130 4.340 -0.000 0.000 0.234 164 R C 1.604 177.958 176.300 0.090 0.000 1.136 164 R CA 2.417 58.618 56.100 0.168 0.000 0.935 164 R CB -0.633 29.758 30.300 0.151 0.000 0.842 164 R HN 0.662 nan 8.270 nan 0.000 0.430 165 D N -0.204 120.192 120.400 -0.006 0.000 2.123 165 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 165 D C 2.139 178.445 176.300 0.010 0.000 0.976 165 D CA 1.082 55.091 54.000 0.015 0.000 0.831 165 D CB -0.345 40.453 40.800 -0.004 0.000 0.974 165 D HN 0.261 nan 8.370 nan 0.000 0.469 166 R N -1.554 118.902 120.500 -0.073 0.000 2.276 166 R HA 0.160 4.500 4.340 -0.000 0.000 0.203 166 R C 1.475 177.889 176.300 0.190 0.000 1.017 166 R CA 0.428 56.527 56.100 -0.001 0.000 1.010 166 R CB -0.141 30.115 30.300 -0.073 0.000 0.900 166 R HN 0.563 nan 8.270 nan 0.000 0.469 167 F N -0.404 119.498 119.950 -0.080 0.000 2.678 167 F HA 0.290 4.817 4.527 -0.000 0.000 0.291 167 F C 1.397 177.226 175.800 0.049 0.000 1.123 167 F CA -0.797 57.133 58.000 -0.117 0.000 1.395 167 F CB 0.219 38.900 39.000 -0.533 0.000 1.121 167 F HN 0.021 nan 8.300 nan 0.000 0.592 175 G N 0.146 108.992 108.800 0.077 0.000 2.467 175 G HA2 0.255 4.215 3.960 -0.000 0.000 0.243 175 G HA3 0.255 4.215 3.960 -0.000 0.000 0.243 175 G C -0.092 174.925 174.900 0.195 0.000 1.521 175 G CA 1.073 46.276 45.100 0.172 0.000 1.055 175 G HN 0.939 nan 8.290 nan 0.000 0.553 176 D N -2.363 118.175 120.400 0.230 0.000 2.651 176 D HA 0.112 4.752 4.640 -0.000 0.000 0.280 176 D C 0.249 176.629 176.300 0.133 0.000 1.496 176 D CA -0.308 53.796 54.000 0.174 0.000 0.792 176 D CB -0.045 40.813 40.800 0.096 0.000 1.144 176 D HN 0.231 nan 8.370 nan 0.000 0.470 177 N N -0.271 118.507 118.700 0.130 0.000 2.466 177 N HA 0.209 4.949 4.740 -0.000 0.000 0.272 177 N C -1.478 173.880 175.510 -0.253 0.000 1.455 177 N CA -0.278 52.715 53.050 -0.095 0.000 0.875 177 N CB 0.130 38.502 38.487 -0.190 0.000 1.372 177 N HN -0.099 nan 8.380 nan 0.000 0.492 178 F N 0.730 120.655 119.950 -0.041 0.000 2.420 178 F HA 0.492 5.019 4.527 -0.000 0.000 0.342 178 F C -0.028 175.730 175.800 -0.069 0.000 1.113 178 F CA -0.647 57.321 58.000 -0.052 0.000 1.059 178 F CB 1.233 40.199 39.000 -0.058 0.000 1.128 178 F HN -0.153 nan 8.300 nan 0.000 0.475 179 L N 4.116 125.374 121.223 0.058 0.000 2.333 179 L HA 0.556 4.896 4.340 -0.000 0.000 0.280 179 L C -0.167 176.727 176.870 0.039 0.000 1.004 179 L CA -0.813 54.032 54.840 0.009 0.000 0.820 179 L CB 1.959 43.988 42.059 -0.050 0.000 1.247 179 L HN 0.565 nan 8.230 nan 0.000 0.416 180 R N 2.702 123.218 120.500 0.026 0.000 2.346 180 R HA 0.282 4.622 4.340 -0.000 0.000 0.311 180 R C -0.460 175.889 176.300 0.082 0.000 0.983 180 R CA -0.570 55.560 56.100 0.050 0.000 0.880 180 R CB 0.873 31.177 30.300 0.006 0.000 1.100 180 R HN 0.657 nan 8.270 nan 0.000 0.453 181 H N 5.863 124.954 119.070 0.034 0.000 2.722 181 H HA 0.145 4.701 4.556 0.000 0.000 0.328 181 H C -0.657 174.662 175.328 -0.015 0.000 1.067 181 H CA -0.238 55.843 56.048 0.056 0.000 1.447 181 H CB 0.753 30.640 29.762 0.208 0.000 1.469 181 H HN 0.438 nan 8.280 nan 0.000 0.544 182 L N 3.636 124.536 121.223 -0.539 0.000 2.343 182 L HA 0.200 4.540 4.340 -0.000 0.000 0.275 182 L C 1.493 177.829 176.870 -0.890 0.000 1.056 182 L CA -0.480 54.037 54.840 -0.537 0.000 0.804 182 L CB 1.421 43.289 42.059 -0.317 0.000 1.203 182 L HN 0.822 nan 8.230 nan 0.000 0.440 183 G N 3.258 111.737 108.800 -0.535 0.000 3.318 183 G HA2 0.109 4.069 3.960 -0.000 0.000 0.230 183 G HA3 0.109 4.069 3.960 -0.000 0.000 0.230 183 G C 0.086 174.740 174.900 -0.410 0.000 1.317 183 G CA 0.098 44.944 45.100 -0.424 0.000 1.197 183 G HN 0.453 nan 8.290 nan 0.000 0.514 184 I N -0.141 120.077 120.570 -0.587 0.000 2.433 184 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 184 I C -1.293 174.475 176.117 -0.583 0.000 1.001 184 I CA -1.230 59.838 61.300 -0.386 0.000 1.119 184 I CB 1.610 39.476 38.000 -0.222 0.000 1.289 184 I HN 0.034 nan 8.210 nan 0.000 0.438 185 Y N 4.507 124.689 120.300 -0.197 0.000 2.536 185 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 185 Y C 0.466 176.110 175.900 -0.426 0.000 1.000 185 Y CA -1.001 56.869 58.100 -0.383 0.000 1.051 185 Y CB 2.096 40.103 38.460 -0.754 0.000 1.259 185 Y HN 0.528 nan 8.280 nan 0.000 0.468 186 G N 1.488 110.141 108.800 -0.246 0.000 2.487 186 G HA2 0.606 4.566 3.960 -0.000 0.000 0.314 186 G HA3 0.606 4.566 3.960 -0.000 0.000 0.314 186 G C -1.730 173.083 174.900 -0.145 0.000 1.267 186 G CA -0.498 44.508 45.100 -0.157 0.000 0.937 186 G HN 0.586 nan 8.290 nan 0.000 0.481 187 Y N 0.454 120.790 120.300 0.060 0.000 2.609 187 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 187 Y C 0.437 176.370 175.900 0.056 0.000 1.058 187 Y CA -1.736 56.400 58.100 0.060 0.000 1.055 187 Y CB 1.748 40.291 38.460 0.137 0.000 1.292 187 Y HN 0.293 nan 8.280 nan 0.000 0.476 188 R N 0.100 120.754 120.500 0.257 0.000 2.573 188 R HA 0.573 4.913 4.340 -0.000 0.000 0.272 188 R C 0.594 176.992 176.300 0.163 0.000 1.009 188 R CA -0.123 56.075 56.100 0.164 0.000 1.059 188 R CB 1.374 31.749 30.300 0.125 0.000 1.112 188 R HN 0.966 nan 8.270 nan 0.000 0.517 189 A N 1.645 124.531 122.820 0.110 0.000 1.972 189 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 189 A C 2.020 179.646 177.584 0.070 0.000 1.169 189 A CA 1.932 54.033 52.037 0.107 0.000 0.635 189 A CB -0.865 18.239 19.000 0.173 0.000 0.810 189 A HN 0.905 nan 8.150 nan 0.000 0.446 190 G N -1.935 106.913 108.800 0.081 0.000 2.421 190 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 190 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 190 G C 1.366 176.281 174.900 0.024 0.000 1.143 190 G CA 0.921 46.046 45.100 0.042 0.000 0.784 190 G HN 0.462 nan 8.290 nan 0.000 0.541 191 F N 1.073 120.995 119.950 -0.047 0.000 2.259 191 F HA 0.167 4.694 4.527 0.000 0.000 0.298 191 F C 2.334 178.058 175.800 -0.127 0.000 1.088 191 F CA 0.661 58.620 58.000 -0.068 0.000 1.358 191 F CB 0.059 39.083 39.000 0.039 0.000 1.040 191 F HN 0.067 nan 8.300 nan 0.000 0.505 192 I N 0.321 120.834 120.570 -0.094 0.000 2.394 192 I HA -0.257 3.913 4.170 -0.000 0.000 0.251 192 I C 2.297 178.271 176.117 -0.238 0.000 1.136 192 I CA 0.889 62.033 61.300 -0.260 0.000 1.425 192 I CB -0.365 37.448 38.000 -0.312 0.000 1.079 192 I HN 0.071 nan 8.210 nan 0.000 0.425 193 R N 0.222 120.602 120.500 -0.201 0.000 2.073 193 R HA -0.100 4.240 4.340 -0.000 0.000 0.229 193 R C 2.439 178.540 176.300 -0.331 0.000 1.120 193 R CA 1.134 57.114 56.100 -0.200 0.000 0.967 193 R CB -0.978 29.240 30.300 -0.136 0.000 0.862 193 R HN 0.223 nan 8.270 nan 0.000 0.436 194 R N 0.978 121.194 120.500 -0.473 0.000 2.080 194 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 194 R C 2.085 177.664 176.300 -1.202 0.000 1.137 194 R CA 1.852 57.475 56.100 -0.795 0.000 0.943 194 R CB -1.550 28.257 30.300 -0.822 0.000 0.846 194 R HN 0.555 nan 8.270 nan 0.000 0.431 195 Y N 0.470 119.984 120.300 -1.310 0.000 2.040 195 Y HA -0.268 4.282 4.550 0.000 0.000 0.275 195 Y C 2.446 178.077 175.900 -0.448 0.000 1.171 195 Y CA 2.576 60.072 58.100 -1.007 0.000 1.123 195 Y CB -0.749 37.343 38.460 -0.615 0.000 0.963 195 Y HN 0.099 nan 8.280 nan 0.000 0.493 196 V N 1.011 120.874 119.914 -0.085 0.000 2.594 196 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 196 V C 1.720 177.756 176.094 -0.096 0.000 1.069 196 V CA 2.125 64.418 62.300 -0.011 0.000 1.082 196 V CB -0.583 31.229 31.823 -0.020 0.000 0.680 196 V HN 0.515 nan 8.190 nan 0.000 0.469 197 N N -1.968 116.609 118.700 -0.205 0.000 2.415 197 N HA -0.047 4.693 4.740 -0.000 0.000 0.176 197 N C 0.456 175.913 175.510 -0.087 0.000 1.042 197 N CA 0.130 53.091 53.050 -0.149 0.000 0.902 197 N CB -0.001 38.377 38.487 -0.181 0.000 0.986 197 N HN 0.388 nan 8.380 nan 0.000 0.447 198 W N 2.324 123.450 121.300 -0.290 0.000 2.123 198 W HA 0.121 4.781 4.660 -0.000 0.000 0.351 198 W C 1.094 177.517 176.519 -0.161 0.000 1.292 198 W CA -0.201 56.919 57.345 -0.375 0.000 1.263 198 W CB 0.034 29.058 29.460 -0.727 0.000 1.165 198 W HN -0.063 nan 8.180 nan 0.000 0.590 199 Q N 1.934 121.872 119.800 0.229 0.000 2.293 199 Q HA 0.205 4.545 4.340 -0.000 0.000 0.251 199 Q C -1.867 174.245 176.000 0.187 0.000 0.930 199 Q CA -1.673 54.241 55.803 0.186 0.000 0.893 199 Q CB 0.506 29.354 28.738 0.183 0.000 1.215 199 Q HN -0.041 nan 8.270 nan 0.000 0.425 200 P HA -0.061 nan 4.420 nan 0.000 0.265 200 P C -0.453 176.743 177.300 -0.174 0.000 1.193 200 P CA 0.200 63.275 63.100 -0.041 0.000 0.765 200 P CB 0.430 32.146 31.700 0.027 0.000 0.823 201 S N 3.842 119.317 115.700 -0.377 0.000 2.601 201 S HA 0.301 4.771 4.470 -0.000 0.000 0.271 201 S C -1.452 172.685 174.600 -0.771 0.000 1.305 201 S CA -1.026 56.691 58.200 -0.805 0.000 1.022 201 S CB 0.399 62.951 63.200 -1.079 0.000 0.940 201 S HN 0.331 nan 8.310 nan 0.000 0.525 202 P HA -0.074 nan 4.420 nan 0.000 0.218 202 P C 1.502 178.522 177.300 -0.466 0.000 1.149 202 P CA 0.551 63.318 63.100 -0.555 0.000 0.817 202 P CB -0.006 31.356 31.700 -0.563 0.000 0.785 203 L N 0.847 121.707 121.223 -0.605 0.000 2.179 203 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 203 L C 2.503 179.281 176.870 -0.153 0.000 1.096 203 L CA 1.468 56.153 54.840 -0.258 0.000 0.779 203 L CB -1.037 40.947 42.059 -0.124 0.000 0.922 203 L HN -0.082 nan 8.230 nan 0.000 0.443 204 E N -1.562 118.489 120.200 -0.248 0.000 2.153 204 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 204 E C 1.736 178.287 176.600 -0.082 0.000 0.988 204 E CA 1.923 58.227 56.400 -0.161 0.000 0.811 204 E CB -0.782 28.787 29.700 -0.218 0.000 0.746 204 E HN 0.705 nan 8.360 nan 0.000 0.466 205 H N 0.289 119.322 119.070 -0.062 0.000 2.428 205 H HA 0.067 4.623 4.556 -0.000 0.000 0.296 205 H C 2.029 177.342 175.328 -0.024 0.000 1.062 205 H CA 0.963 56.987 56.048 -0.040 0.000 1.350 205 H CB 0.133 29.860 29.762 -0.059 0.000 1.403 205 H HN 0.125 nan 8.280 nan 0.000 0.533 206 I N 0.258 120.876 120.570 0.079 0.000 2.286 206 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 206 I C 1.349 177.506 176.117 0.067 0.000 1.104 206 I CA 0.831 62.165 61.300 0.057 0.000 1.397 206 I CB 0.121 38.140 38.000 0.033 0.000 1.072 206 I HN 0.223 nan 8.210 nan 0.000 0.417 210 E N 2.066 122.299 120.200 0.055 0.000 2.110 210 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 210 E C 1.657 178.353 176.600 0.159 0.000 0.988 210 E CA 1.633 58.102 56.400 0.116 0.000 0.804 210 E CB -0.247 29.504 29.700 0.085 0.000 0.745 210 E HN 0.748 nan 8.360 nan 0.000 0.458 211 Q N 0.367 120.175 119.800 0.014 0.000 2.291 211 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 211 Q C 2.243 178.284 176.000 0.067 0.000 0.970 211 Q CA 1.277 57.069 55.803 -0.018 0.000 0.876 211 Q CB -0.457 28.031 28.738 -0.416 0.000 0.935 211 Q HN 0.581 nan 8.270 nan 0.000 0.455 212 L N 0.639 121.889 121.223 0.046 0.000 2.191 212 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 212 L C 2.929 179.904 176.870 0.175 0.000 1.103 212 L CA 1.238 56.157 54.840 0.132 0.000 0.769 212 L CB -0.489 41.627 42.059 0.095 0.000 0.908 212 L HN 0.252 nan 8.230 nan 0.000 0.438 213 R N 0.190 120.781 120.500 0.153 0.000 2.103 213 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 213 R C 2.201 178.636 176.300 0.224 0.000 1.142 213 R CA 1.760 57.941 56.100 0.134 0.000 0.960 213 R CB -0.225 30.115 30.300 0.067 0.000 0.858 213 R HN 0.156 nan 8.270 nan 0.000 0.439 214 V N 1.492 121.646 119.914 0.401 0.000 2.282 214 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 214 V C 2.376 178.667 176.094 0.329 0.000 1.057 214 V CA 1.995 64.606 62.300 0.518 0.000 1.032 214 V CB -0.457 31.755 31.823 0.648 0.000 0.645 214 V HN 0.356 nan 8.190 nan 0.000 0.447 215 L N -0.917 120.486 121.223 0.301 0.000 2.141 215 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 215 L C 2.406 179.377 176.870 0.168 0.000 1.094 215 L CA 1.605 56.596 54.840 0.251 0.000 0.763 215 L CB -0.601 41.645 42.059 0.312 0.000 0.908 215 L HN 0.587 nan 8.230 nan 0.000 0.437 216 W N 0.447 121.705 121.300 -0.070 0.000 2.402 216 W HA -0.216 4.444 4.660 -0.000 0.000 0.286 216 W C 1.288 177.551 176.519 -0.426 0.000 1.221 216 W CA 1.093 58.287 57.345 -0.252 0.000 1.257 216 W CB -0.184 29.070 29.460 -0.344 0.000 1.120 216 W HN 0.170 nan 8.180 nan 0.000 0.551 217 Y N 0.611 120.706 120.300 -0.342 0.000 2.470 217 Y HA 0.235 4.785 4.550 -0.000 0.000 0.284 217 Y C 1.988 177.729 175.900 -0.265 0.000 1.188 217 Y CA 0.837 58.608 58.100 -0.548 0.000 1.269 217 Y CB -0.139 37.614 38.460 -1.179 0.000 1.094 217 Y HN 0.129 nan 8.280 nan 0.000 0.518 218 G N -0.346 108.423 108.800 -0.052 0.000 2.179 218 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 218 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 218 G C 0.200 175.167 174.900 0.113 0.000 0.977 218 G CA -0.011 45.094 45.100 0.009 0.000 0.641 218 G HN 0.235 nan 8.290 nan 0.000 0.533 219 E N 0.381 120.717 120.200 0.227 0.000 2.342 219 E HA 0.494 4.844 4.350 -0.000 0.000 0.257 219 E C 0.619 177.351 176.600 0.219 0.000 1.150 219 E CA -0.113 56.465 56.400 0.297 0.000 0.926 219 E CB 0.651 30.698 29.700 0.578 0.000 1.074 219 E HN 0.431 nan 8.360 nan 0.000 0.449 220 K N 0.760 121.251 120.400 0.151 0.000 2.166 220 K HA 0.578 4.898 4.320 -0.000 0.000 0.245 220 K C -0.211 176.506 176.600 0.195 0.000 0.967 220 K CA -0.670 55.685 56.287 0.115 0.000 0.863 220 K CB 1.326 33.767 32.500 -0.097 0.000 1.107 220 K HN 0.330 nan 8.250 nan 0.000 0.436 221 I N 1.937 122.685 120.570 0.298 0.000 2.439 221 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 221 I C -0.664 175.695 176.117 0.403 0.000 1.021 221 I CA -0.811 60.690 61.300 0.336 0.000 1.091 221 I CB 1.455 39.693 38.000 0.396 0.000 1.242 221 I HN 0.592 nan 8.210 nan 0.000 0.439 222 H N 6.306 125.541 119.070 0.276 0.000 2.646 222 H HA 0.505 5.061 4.556 -0.000 0.000 0.325 222 H C -1.239 174.105 175.328 0.026 0.000 1.075 222 H CA -0.124 55.982 56.048 0.097 0.000 1.421 222 H CB 1.066 30.840 29.762 0.020 0.000 1.461 222 H HN 0.246 nan 8.280 nan 0.000 0.525 223 V N 5.092 124.538 119.914 -0.781 0.000 2.407 223 V HA 0.593 4.713 4.120 -0.000 0.000 0.291 223 V C 0.109 175.805 176.094 -0.663 0.000 1.018 223 V CA -0.519 61.484 62.300 -0.495 0.000 0.842 223 V CB 0.953 32.635 31.823 -0.235 0.000 0.996 223 V HN 1.032 nan 8.190 nan 0.000 0.426 224 A N 4.788 127.364 122.820 -0.406 0.000 2.295 224 A HA 0.891 5.211 4.320 -0.000 0.000 0.318 224 A C -0.498 177.003 177.584 -0.140 0.000 1.134 224 A CA -0.535 51.368 52.037 -0.224 0.000 0.827 224 A CB 1.383 20.342 19.000 -0.069 0.000 1.136 224 A HN 0.683 nan 8.150 nan 0.000 0.493 225 V N 0.384 120.236 119.914 -0.102 0.000 2.513 225 V HA 0.736 4.856 4.120 -0.000 0.000 0.299 225 V C 0.253 176.312 176.094 -0.058 0.000 1.035 225 V CA 0.069 62.322 62.300 -0.079 0.000 0.889 225 V CB 1.314 33.093 31.823 -0.073 0.000 0.988 225 V HN 1.375 nan 8.190 nan 0.000 0.440 226 A N 3.970 126.757 122.820 -0.055 0.000 2.872 226 A HA 0.464 4.784 4.320 -0.000 0.000 0.305 226 A C -0.093 177.465 177.584 -0.042 0.000 1.171 226 A CA -0.677 51.334 52.037 -0.043 0.000 0.782 226 A CB 0.933 19.907 19.000 -0.045 0.000 1.329 226 A HN 0.788 nan 8.150 nan 0.000 0.432 227 Q N 2.182 121.962 119.800 -0.034 0.000 2.546 227 Q HA 0.110 4.450 4.340 -0.000 0.000 0.237 227 Q C -0.286 175.704 176.000 -0.018 0.000 1.333 227 Q CA 0.862 56.646 55.803 -0.031 0.000 0.877 227 Q CB -0.758 27.973 28.738 -0.010 0.000 1.629 227 Q HN 0.784 nan 8.270 nan 0.000 0.549 234 V N 2.466 122.361 119.914 -0.031 0.000 2.275 234 V HA 0.360 4.480 4.120 -0.000 0.000 0.272 234 V C 0.263 176.337 176.094 -0.034 0.000 1.028 234 V CA -0.061 62.217 62.300 -0.035 0.000 0.810 234 V CB 1.240 33.036 31.823 -0.045 0.000 1.043 234 V HN 0.863 nan 8.190 nan 0.000 0.453 235 D N 2.513 122.896 120.400 -0.028 0.000 2.469 235 D HA 0.074 4.714 4.640 -0.000 0.000 0.240 235 D C 1.030 177.315 176.300 -0.025 0.000 1.087 235 D CA 0.905 54.890 54.000 -0.025 0.000 0.876 235 D CB 0.876 41.668 40.800 -0.014 0.000 1.160 235 D HN 0.619 nan 8.370 nan 0.000 0.497 236 T N -3.041 111.499 114.554 -0.023 0.000 2.942 236 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 236 T C -2.115 172.570 174.700 -0.024 0.000 1.044 236 T CA -1.722 60.366 62.100 -0.021 0.000 1.023 236 T CB 1.873 70.732 68.868 -0.015 0.000 1.123 236 T HN -0.360 nan 8.240 nan 0.000 0.512 237 P HA -0.008 nan 4.420 nan 0.000 0.216 237 P C 1.854 179.141 177.300 -0.021 0.000 1.150 237 P CA 2.075 65.162 63.100 -0.022 0.000 0.837 237 P CB -0.281 31.409 31.700 -0.017 0.000 0.786 238 E N 0.550 120.740 120.200 -0.017 0.000 2.049 238 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 238 E C 1.788 178.375 176.600 -0.021 0.000 1.007 238 E CA 2.010 58.400 56.400 -0.017 0.000 0.809 238 E CB -1.895 27.797 29.700 -0.013 0.000 0.749 238 E HN 0.286 nan 8.360 nan 0.000 0.450 239 D N 0.176 120.562 120.400 -0.023 0.000 2.123 239 D HA -0.114 4.526 4.640 -0.000 0.000 0.196 239 D C 2.067 178.346 176.300 -0.036 0.000 0.992 239 D CA 1.006 54.989 54.000 -0.028 0.000 0.833 239 D CB -0.358 40.425 40.800 -0.029 0.000 0.954 239 D HN 0.380 nan 8.370 nan 0.000 0.455 240 L N 0.882 122.083 121.223 -0.037 0.000 2.042 240 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 240 L C 2.217 179.061 176.870 -0.042 0.000 1.076 240 L CA 1.371 56.185 54.840 -0.043 0.000 0.749 240 L CB -0.015 42.020 42.059 -0.040 0.000 0.893 240 L HN -0.019 nan 8.230 nan 0.000 0.432 241 E N -0.336 119.844 120.200 -0.033 0.000 2.046 241 E HA -0.244 4.106 4.350 -0.000 0.000 0.190 241 E C 2.037 178.619 176.600 -0.030 0.000 0.982 241 E CA 0.927 57.310 56.400 -0.029 0.000 0.800 241 E CB -0.434 29.253 29.700 -0.022 0.000 0.756 241 E HN 0.442 nan 8.360 nan 0.000 0.449 242 R N 0.981 121.464 120.500 -0.029 0.000 2.170 242 R HA -0.113 4.227 4.340 -0.000 0.000 0.242 242 R C 1.955 178.234 176.300 -0.035 0.000 1.145 242 R CA 1.202 57.286 56.100 -0.028 0.000 0.984 242 R CB -0.019 30.266 30.300 -0.024 0.000 0.869 242 R HN 0.036 nan 8.270 nan 0.000 0.455 243 V N 0.264 120.150 119.914 -0.047 0.000 2.575 243 V HA -0.009 4.111 4.120 -0.000 0.000 0.242 243 V C 2.344 178.392 176.094 -0.076 0.000 1.045 243 V CA 1.113 63.374 62.300 -0.064 0.000 1.065 243 V CB -0.227 31.549 31.823 -0.078 0.000 0.717 243 V HN 0.328 nan 8.190 nan 0.000 0.467 244 R N 0.560 121.019 120.500 -0.069 0.000 2.073 244 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 244 R C 1.877 178.150 176.300 -0.045 0.000 1.134 244 R CA 1.555 57.616 56.100 -0.065 0.000 0.952 244 R CB -0.493 29.779 30.300 -0.046 0.000 0.850 244 R HN 0.461 nan 8.270 nan 0.000 0.433 245 A N 0.447 123.246 122.820 -0.035 0.000 2.281 245 A HA 0.206 4.526 4.320 -0.000 0.000 0.231 245 A C 0.398 177.968 177.584 -0.024 0.000 1.317 245 A CA 0.836 52.858 52.037 -0.024 0.000 0.959 245 A CB -0.527 18.461 19.000 -0.020 0.000 0.900 245 A HN 0.427 nan 8.150 nan 0.000 0.497 246 E N 0.000 120.182 120.200 -0.030 0.000 2.725 246 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 246 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 246 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440