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 3iz6_1_F DATA FIRST_RESID 10 DATA SEQUENCE QVVKLFNCWS FEDVQVNDIS LADYLAVSST KHATYLPHTA GRYSAKRFRK DATA SEQUENCE AQCPLVERLT NSLMMHGRNN GKKIMAVRIV KHAMEIIHLL TDANPIQVIV DATA SEQUENCE DAIINSGPRE DATRIGSAGA VRRQAVDISP LRRVNQAIYL LTTGARESAF DATA SEQUENCE RNIKTIAECL ADELINAAKG SSNSYAIKKK DEIERVAKAN R 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.972 176.000 -0.046 0.000 1.003 10 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 10 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 11 V N 0.744 120.637 119.914 -0.035 0.000 5.915 11 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 11 V C 0.352 176.435 176.094 -0.018 0.000 0.647 11 V CA 0.502 62.788 62.300 -0.023 0.000 0.573 11 V CB -2.753 29.064 31.823 -0.010 0.000 0.266 11 V HN 0.414 nan 8.190 nan 0.000 0.580 12 V N 3.344 123.238 119.914 -0.033 0.000 2.788 12 V HA 0.252 4.372 4.120 -0.000 0.000 0.307 12 V C 1.464 177.601 176.094 0.070 0.000 1.069 12 V CA 0.837 63.132 62.300 -0.009 0.000 1.173 12 V CB 1.378 33.157 31.823 -0.074 0.000 0.925 12 V HN 0.883 nan 8.190 nan 0.000 0.492 13 K N 3.842 124.341 120.400 0.165 0.000 3.860 13 K HA 0.385 4.705 4.320 -0.000 0.000 0.165 13 K C 0.553 177.266 176.600 0.188 0.000 1.146 13 K CA -0.398 55.974 56.287 0.141 0.000 1.673 13 K CB -0.452 32.116 32.500 0.114 0.000 2.306 13 K HN 0.628 nan 8.250 nan 0.000 0.504 14 L N 1.832 123.145 121.223 0.151 0.000 3.826 14 L HA -0.244 4.096 4.340 -0.000 0.000 0.566 14 L C -0.786 176.191 176.870 0.179 0.000 1.217 14 L CA 0.302 55.208 54.840 0.110 0.000 0.823 14 L CB -1.181 41.062 42.059 0.307 0.000 1.381 14 L HN 0.674 nan 8.230 nan 0.000 0.825 15 F N -1.609 118.435 119.950 0.157 0.000 2.656 15 F HA -0.364 4.163 4.527 -0.000 0.000 0.381 15 F C 1.162 176.914 175.800 -0.081 0.000 0.603 15 F CA 1.014 59.048 58.000 0.057 0.000 1.335 15 F CB -1.576 37.474 39.000 0.082 0.000 1.836 15 F HN 0.710 nan 8.300 nan 0.000 0.290 16 N N -1.696 117.048 118.700 0.074 0.000 2.814 16 N HA -0.226 4.514 4.740 -0.000 0.000 0.247 16 N C 0.105 175.529 175.510 -0.143 0.000 1.089 16 N CA 0.838 53.879 53.050 -0.014 0.000 0.682 16 N CB -1.321 37.163 38.487 -0.006 0.000 0.970 16 N HN 0.605 nan 8.380 nan 0.000 0.554 17 C N -0.417 118.739 119.300 -0.242 0.000 4.635 17 C HA 0.360 4.820 4.460 -0.000 0.000 0.400 17 C C -1.304 173.403 174.990 -0.471 0.000 1.766 17 C CA -0.206 58.493 59.018 -0.531 0.000 1.939 17 C CB -0.107 26.963 27.740 -1.117 0.000 3.009 17 C HN 0.554 nan 8.230 nan 0.000 0.621 18 W N 1.137 122.542 121.300 0.176 0.000 3.138 18 W HA 0.579 5.239 4.660 0.000 0.000 0.331 18 W C -0.007 176.628 176.519 0.194 0.000 1.166 18 W CA -0.555 56.904 57.345 0.189 0.000 1.212 18 W CB 0.998 30.612 29.460 0.256 0.000 1.399 18 W HN 0.079 nan 8.180 nan 0.000 0.514 19 S N 1.140 117.032 115.700 0.320 0.000 2.707 19 S HA 0.709 5.179 4.470 -0.000 0.000 0.276 19 S C 0.092 174.778 174.600 0.143 0.000 1.179 19 S CA -0.137 58.075 58.200 0.020 0.000 0.992 19 S CB 0.684 63.818 63.200 -0.110 0.000 1.030 19 S HN 0.354 nan 8.310 nan 0.000 0.554 20 F N -1.080 118.932 119.950 0.103 0.000 2.995 20 F HA 0.551 5.078 4.527 -0.000 0.000 0.382 20 F C 1.156 176.992 175.800 0.059 0.000 1.019 20 F CA -0.489 57.563 58.000 0.087 0.000 1.078 20 F CB 0.005 39.066 39.000 0.101 0.000 1.192 20 F HN 0.395 nan 8.300 nan 0.000 0.553 21 E N 1.892 121.992 120.200 -0.167 0.000 2.479 21 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 21 E C 0.671 177.254 176.600 -0.028 0.000 1.049 21 E CA 0.850 57.226 56.400 -0.039 0.000 0.870 21 E CB -0.095 29.543 29.700 -0.103 0.000 0.944 21 E HN 0.660 nan 8.360 nan 0.000 0.492 22 D N 0.333 120.712 120.400 -0.035 0.000 2.348 22 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 22 D C 0.758 177.070 176.300 0.019 0.000 0.998 22 D CA 0.027 54.022 54.000 -0.008 0.000 0.873 22 D CB 0.244 41.038 40.800 -0.011 0.000 0.925 22 D HN -0.136 nan 8.370 nan 0.000 0.524 23 V N 1.908 121.849 119.914 0.045 0.000 2.439 23 V HA 0.034 4.154 4.120 -0.000 0.000 0.271 23 V C 0.339 176.457 176.094 0.040 0.000 1.040 23 V CA -0.074 62.255 62.300 0.048 0.000 1.002 23 V CB 0.697 32.567 31.823 0.078 0.000 1.000 23 V HN 0.085 nan 8.190 nan 0.000 0.477 24 Q N 3.728 123.542 119.800 0.023 0.000 2.257 24 Q HA 0.514 4.854 4.340 -0.000 0.000 0.255 24 Q C -0.935 175.076 176.000 0.018 0.000 0.920 24 Q CA -0.634 55.181 55.803 0.020 0.000 0.927 24 Q CB 2.336 31.081 28.738 0.011 0.000 1.229 24 Q HN 0.580 nan 8.270 nan 0.000 0.433 25 V N 3.063 122.991 119.914 0.023 0.000 2.311 25 V HA 0.046 4.166 4.120 -0.000 0.000 0.275 25 V C 0.830 176.934 176.094 0.018 0.000 1.022 25 V CA -0.429 61.884 62.300 0.021 0.000 0.830 25 V CB 0.919 32.761 31.823 0.030 0.000 1.012 25 V HN 0.797 nan 8.190 nan 0.000 0.452 26 N N 3.302 122.008 118.700 0.010 0.000 2.142 26 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 26 N C 0.961 176.477 175.510 0.011 0.000 1.023 26 N CA 0.871 53.926 53.050 0.008 0.000 0.852 26 N CB 0.169 38.657 38.487 0.002 0.000 0.998 26 N HN 0.775 nan 8.380 nan 0.000 0.424 27 D N 0.215 120.622 120.400 0.011 0.000 2.346 27 D HA 0.002 4.642 4.640 -0.000 0.000 0.260 27 D C 1.240 177.556 176.300 0.027 0.000 1.252 27 D CA 0.069 54.078 54.000 0.014 0.000 0.895 27 D CB 0.296 41.100 40.800 0.007 0.000 1.097 27 D HN 0.272 nan 8.370 nan 0.000 0.489 28 I N 2.580 123.167 120.570 0.028 0.000 2.286 28 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 28 I C 2.386 178.537 176.117 0.058 0.000 1.115 28 I CA 1.138 62.460 61.300 0.037 0.000 1.392 28 I CB -0.318 37.700 38.000 0.029 0.000 1.065 28 I HN 0.418 nan 8.210 nan 0.000 0.418 29 S N 1.081 116.816 115.700 0.058 0.000 2.368 29 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 29 S C 2.088 176.767 174.600 0.133 0.000 1.029 29 S CA 0.662 58.914 58.200 0.088 0.000 0.988 29 S CB -0.604 62.624 63.200 0.046 0.000 0.838 29 S HN 0.367 nan 8.310 nan 0.000 0.462 30 L N 1.666 122.937 121.223 0.080 0.000 2.109 30 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 30 L C 2.882 179.826 176.870 0.123 0.000 1.086 30 L CA 1.682 56.569 54.840 0.080 0.000 0.760 30 L CB -1.709 40.363 42.059 0.021 0.000 0.910 30 L HN 0.477 nan 8.230 nan 0.000 0.437 31 A N -0.414 122.460 122.820 0.090 0.000 1.908 31 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 31 A C 1.911 179.542 177.584 0.078 0.000 1.181 31 A CA 2.054 54.135 52.037 0.073 0.000 0.627 31 A CB -0.661 18.369 19.000 0.050 0.000 0.818 31 A HN 0.436 nan 8.150 nan 0.000 0.445 32 D N -2.592 117.863 120.400 0.093 0.000 2.371 32 D HA -0.026 4.614 4.640 -0.000 0.000 0.221 32 D C 0.803 177.035 176.300 -0.113 0.000 0.986 32 D CA 0.767 54.771 54.000 0.007 0.000 0.899 32 D CB -0.108 40.699 40.800 0.011 0.000 0.902 32 D HN 0.605 nan 8.370 nan 0.000 0.530 33 Y N -0.741 119.567 120.300 0.012 0.000 2.444 33 Y HA 0.302 4.852 4.550 0.000 0.000 0.249 33 Y C 0.564 176.466 175.900 0.003 0.000 1.134 33 Y CA -0.163 57.942 58.100 0.008 0.000 1.261 33 Y CB 0.646 39.105 38.460 -0.000 0.000 1.143 33 Y HN -0.170 nan 8.280 nan 0.000 0.523 34 L N 1.595 122.894 121.223 0.127 0.000 2.358 34 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 34 L C 0.289 177.191 176.870 0.053 0.000 1.136 34 L CA -0.737 54.149 54.840 0.076 0.000 0.970 34 L CB 0.029 42.124 42.059 0.060 0.000 1.314 34 L HN 0.055 nan 8.230 nan 0.000 0.427 35 A N 2.828 125.673 122.820 0.043 0.000 2.473 35 A HA 0.273 4.593 4.320 -0.000 0.000 0.282 35 A C 1.019 178.630 177.584 0.045 0.000 1.163 35 A CA -0.235 51.824 52.037 0.037 0.000 0.827 35 A CB 0.233 19.247 19.000 0.023 0.000 1.098 35 A HN 0.623 nan 8.150 nan 0.000 0.515 36 V N 0.462 120.419 119.914 0.071 0.000 3.621 36 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 36 V C 0.568 176.755 176.094 0.156 0.000 1.346 36 V CA 0.627 62.993 62.300 0.110 0.000 1.104 36 V CB -0.506 31.408 31.823 0.151 0.000 0.913 36 V HN 0.618 nan 8.190 nan 0.000 0.432 37 S N -0.395 115.374 115.700 0.115 0.000 2.548 37 S HA 0.764 5.234 4.470 -0.000 0.000 0.276 37 S C -0.340 174.304 174.600 0.074 0.000 1.129 37 S CA -0.199 58.084 58.200 0.137 0.000 0.931 37 S CB 2.204 65.497 63.200 0.155 0.000 1.068 37 S HN 0.535 nan 8.310 nan 0.000 0.480 38 S N 1.280 117.017 115.700 0.062 0.000 2.801 38 S HA 0.402 4.872 4.470 -0.000 0.000 0.312 38 S C 1.354 175.955 174.600 0.001 0.000 1.112 38 S CA -0.486 57.724 58.200 0.018 0.000 0.943 38 S CB 1.177 64.375 63.200 -0.004 0.000 1.269 38 S HN 0.789 nan 8.310 nan 0.000 0.558 39 T N 0.457 114.995 114.554 -0.027 0.000 2.778 39 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 39 T C 1.419 176.087 174.700 -0.054 0.000 1.050 39 T CA 1.845 63.924 62.100 -0.035 0.000 1.137 39 T CB -0.278 68.566 68.868 -0.041 0.000 0.860 39 T HN 0.521 nan 8.240 nan 0.000 0.468 40 K N -0.593 119.733 120.400 -0.124 0.000 2.355 40 K HA 0.128 4.448 4.320 -0.000 0.000 0.198 40 K C -0.319 176.165 176.600 -0.194 0.000 1.039 40 K CA 0.217 56.389 56.287 -0.192 0.000 1.075 40 K CB 0.197 32.507 32.500 -0.318 0.000 0.870 40 K HN 0.772 nan 8.250 nan 0.000 0.540 41 H N -4.278 114.838 119.070 0.077 0.000 2.937 41 H HA 0.072 4.628 4.556 -0.000 0.000 0.209 41 H C -1.387 174.008 175.328 0.113 0.000 1.161 41 H CA -0.802 55.335 56.048 0.147 0.000 1.602 41 H CB -1.293 28.604 29.762 0.225 0.000 1.699 41 H HN 0.023 nan 8.280 nan 0.000 0.390 42 A N 0.632 123.656 122.820 0.339 0.000 2.267 42 A HA 0.749 5.069 4.320 -0.000 0.000 0.271 42 A C 0.577 178.026 177.584 -0.225 0.000 1.131 42 A CA 0.500 52.502 52.037 -0.059 0.000 0.818 42 A CB 0.838 19.667 19.000 -0.285 0.000 1.118 42 A HN 1.312 nan 8.150 nan 0.000 0.501 43 T N -2.373 111.966 114.554 -0.357 0.000 2.769 43 T HA 0.472 4.822 4.350 -0.000 0.000 0.306 43 T C -2.256 172.289 174.700 -0.258 0.000 1.400 43 T CA -0.272 61.616 62.100 -0.354 0.000 1.007 43 T CB 1.083 69.879 68.868 -0.120 0.000 1.392 43 T HN 0.878 nan 8.240 nan 0.000 0.500 44 Y N 2.781 122.892 120.300 -0.315 0.000 2.338 44 Y HA 0.782 5.332 4.550 -0.000 0.000 0.328 44 Y C -1.624 174.109 175.900 -0.279 0.000 0.965 44 Y CA -1.002 56.934 58.100 -0.273 0.000 1.208 44 Y CB 0.523 38.799 38.460 -0.307 0.000 1.132 44 Y HN 0.606 nan 8.280 nan 0.000 0.469 45 L N 8.346 129.038 121.223 -0.886 0.000 2.466 45 L HA 0.596 4.936 4.340 -0.000 0.000 0.258 45 L C -2.608 173.911 176.870 -0.585 0.000 0.973 45 L CA -1.915 52.496 54.840 -0.714 0.000 0.826 45 L CB 3.134 45.008 42.059 -0.310 0.000 1.372 45 L HN 0.478 nan 8.230 nan 0.000 0.409 46 P HA 0.520 nan 4.420 nan 0.000 0.296 46 P C -1.609 175.713 177.300 0.037 0.000 1.301 46 P CA -0.160 62.831 63.100 -0.182 0.000 0.862 46 P CB 1.842 33.501 31.700 -0.069 0.000 1.046 47 H N -1.051 117.983 119.070 -0.060 0.000 3.997 47 H HA 0.785 5.341 4.556 -0.000 0.000 0.371 47 H C -1.075 174.244 175.328 -0.015 0.000 1.530 47 H CA -0.696 55.328 56.048 -0.040 0.000 1.082 47 H CB 0.699 30.427 29.762 -0.057 0.000 1.466 47 H HN 0.532 nan 8.280 nan 0.000 0.793 48 T N -1.023 113.545 114.554 0.024 0.000 2.769 48 T HA 0.683 5.033 4.350 -0.000 0.000 0.306 48 T C -1.960 172.811 174.700 0.117 0.000 1.400 48 T CA -0.105 61.962 62.100 -0.054 0.000 1.007 48 T CB 1.395 70.246 68.868 -0.028 0.000 1.392 48 T HN 1.443 nan 8.240 nan 0.000 0.500 49 A N 1.237 124.072 122.820 0.025 0.000 2.483 49 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 49 A C 0.050 177.595 177.584 -0.064 0.000 1.052 49 A CA -0.102 51.962 52.037 0.044 0.000 0.978 49 A CB 0.160 19.245 19.000 0.141 0.000 1.506 49 A HN 1.329 nan 8.150 nan 0.000 0.388 50 G N 1.834 110.559 108.800 -0.126 0.000 2.367 50 G HA2 0.416 4.376 3.960 -0.000 0.000 0.282 50 G HA3 0.416 4.376 3.960 -0.000 0.000 0.282 50 G C 0.428 175.145 174.900 -0.306 0.000 1.140 50 G CA -0.271 44.629 45.100 -0.334 0.000 1.088 50 G HN 0.594 nan 8.290 nan 0.000 0.431 51 R N 2.185 122.510 120.500 -0.291 0.000 2.476 51 R HA 0.152 4.492 4.340 -0.000 0.000 0.276 51 R C 0.393 176.694 176.300 0.001 0.000 0.941 51 R CA -0.745 55.303 56.100 -0.087 0.000 1.088 51 R CB -0.452 29.835 30.300 -0.021 0.000 1.216 51 R HN 0.714 nan 8.270 nan 0.000 0.533 52 Y N 0.226 120.544 120.300 0.030 0.000 2.887 52 Y HA -0.427 4.123 4.550 -0.000 0.000 0.467 52 Y C 0.841 176.763 175.900 0.037 0.000 1.191 52 Y CA 1.384 59.502 58.100 0.031 0.000 2.539 52 Y CB -1.413 37.064 38.460 0.029 0.000 1.225 52 Y HN 0.133 nan 8.280 nan 0.000 0.630 53 S N 0.469 116.312 115.700 0.238 0.000 2.584 53 S HA 0.621 5.091 4.470 -0.000 0.000 0.189 53 S C -0.644 174.030 174.600 0.122 0.000 0.869 53 S CA 0.009 58.296 58.200 0.145 0.000 1.097 53 S CB -0.727 62.549 63.200 0.126 0.000 1.677 53 S HN 1.017 nan 8.310 nan 0.000 0.460 54 A N 2.274 125.172 122.820 0.129 0.000 2.425 54 A HA 0.635 4.955 4.320 -0.000 0.000 0.242 54 A C 0.378 178.037 177.584 0.125 0.000 1.077 54 A CA 0.228 52.338 52.037 0.122 0.000 0.781 54 A CB 0.471 19.553 19.000 0.136 0.000 1.020 54 A HN 0.625 nan 8.150 nan 0.000 0.494 55 K N 0.068 120.533 120.400 0.109 0.000 2.372 55 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 55 K C 0.183 176.764 176.600 -0.032 0.000 1.055 55 K CA -1.052 55.264 56.287 0.048 0.000 0.879 55 K CB 1.401 33.909 32.500 0.014 0.000 1.384 55 K HN 0.813 nan 8.250 nan 0.000 0.465 56 R N -0.487 119.917 120.500 -0.161 0.000 3.987 56 R HA -0.249 4.091 4.340 -0.000 0.000 0.298 56 R C 0.556 176.698 176.300 -0.264 0.000 0.268 56 R CA 1.844 57.704 56.100 -0.400 0.000 1.023 56 R CB -2.274 27.491 30.300 -0.891 0.000 0.974 56 R HN 0.578 nan 8.270 nan 0.000 0.570 57 F N 2.305 122.298 119.950 0.072 0.000 2.639 57 F HA -0.147 4.380 4.527 0.000 0.000 0.276 57 F C 1.713 177.589 175.800 0.127 0.000 1.011 57 F CA 0.736 58.783 58.000 0.079 0.000 1.226 57 F CB -0.213 38.808 39.000 0.035 0.000 0.974 57 F HN 0.210 nan 8.300 nan 0.000 0.654 58 R N 1.012 121.659 120.500 0.244 0.000 2.585 58 R HA 0.098 4.438 4.340 -0.000 0.000 0.275 58 R C 0.540 176.878 176.300 0.063 0.000 1.018 58 R CA 0.567 56.632 56.100 -0.058 0.000 1.072 58 R CB 0.162 30.274 30.300 -0.314 0.000 0.953 58 R HN 0.752 nan 8.270 nan 0.000 0.419 59 K N -0.154 120.283 120.400 0.061 0.000 2.618 59 K HA 0.377 4.697 4.320 -0.000 0.000 0.205 59 K C -0.672 175.981 176.600 0.088 0.000 1.445 59 K CA -0.259 56.100 56.287 0.120 0.000 1.034 59 K CB 1.130 33.739 32.500 0.183 0.000 1.209 59 K HN 0.475 nan 8.250 nan 0.000 0.627 60 A N 0.961 123.812 122.820 0.053 0.000 2.601 60 A HA 0.498 4.818 4.320 -0.000 0.000 0.291 60 A C -1.808 175.784 177.584 0.014 0.000 1.075 60 A CA -0.846 51.217 52.037 0.043 0.000 0.671 60 A CB 1.338 20.375 19.000 0.062 0.000 1.277 60 A HN 0.155 nan 8.150 nan 0.000 0.417 61 Q N -0.631 119.176 119.800 0.011 0.000 2.204 61 Q HA 0.669 5.009 4.340 -0.000 0.000 0.254 61 Q C -1.001 175.007 176.000 0.013 0.000 0.981 61 Q CA -0.574 55.232 55.803 0.006 0.000 0.897 61 Q CB 1.952 30.694 28.738 0.007 0.000 1.273 61 Q HN 0.731 nan 8.270 nan 0.000 0.464 62 C N 1.128 120.437 119.300 0.015 0.000 2.994 62 C HA 0.824 5.284 4.460 -0.000 0.000 0.304 62 C C -2.650 172.346 174.990 0.010 0.000 1.273 62 C CA -0.971 58.057 59.018 0.016 0.000 1.537 62 C CB 2.237 29.997 27.740 0.034 0.000 2.001 62 C HN 0.711 nan 8.230 nan 0.000 0.471 63 P HA 0.349 nan 4.420 nan 0.000 0.341 63 P C 0.024 177.319 177.300 -0.007 0.000 1.662 63 P CA -0.514 62.590 63.100 0.007 0.000 1.392 63 P CB 1.219 32.935 31.700 0.028 0.000 1.893 64 L N 1.846 123.060 121.223 -0.014 0.000 2.046 64 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 64 L C 2.188 179.020 176.870 -0.062 0.000 1.077 64 L CA 1.683 56.506 54.840 -0.029 0.000 0.747 64 L CB -1.350 40.697 42.059 -0.021 0.000 0.896 64 L HN 0.198 nan 8.230 nan 0.000 0.432 65 V N 0.042 119.888 119.914 -0.112 0.000 2.343 65 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 65 V C 2.633 178.534 176.094 -0.322 0.000 1.051 65 V CA 1.790 63.927 62.300 -0.272 0.000 1.036 65 V CB -0.482 31.109 31.823 -0.386 0.000 0.654 65 V HN 0.410 nan 8.190 nan 0.000 0.451 66 E N 0.571 120.703 120.200 -0.113 0.000 2.051 66 E HA -0.219 4.130 4.350 -0.000 0.000 0.192 66 E C 2.329 178.931 176.600 0.003 0.000 0.991 66 E CA 1.542 57.957 56.400 0.026 0.000 0.799 66 E CB -0.221 29.513 29.700 0.057 0.000 0.748 66 E HN 0.490 nan 8.360 nan 0.000 0.449 67 R N -0.335 120.163 120.500 -0.003 0.000 2.073 67 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 67 R C 2.470 178.810 176.300 0.066 0.000 1.134 67 R CA 1.363 57.484 56.100 0.034 0.000 0.952 67 R CB -0.557 29.747 30.300 0.007 0.000 0.850 67 R HN 0.239 nan 8.270 nan 0.000 0.433 68 L N 0.487 121.722 121.223 0.020 0.000 2.046 68 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 68 L C 2.387 179.271 176.870 0.023 0.000 1.077 68 L CA 2.057 56.914 54.840 0.029 0.000 0.747 68 L CB -0.808 41.242 42.059 -0.015 0.000 0.896 68 L HN 0.098 nan 8.230 nan 0.000 0.432 69 T N -1.015 113.534 114.554 -0.008 0.000 2.788 69 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 69 T C 1.803 176.531 174.700 0.046 0.000 1.044 69 T CA 1.671 63.785 62.100 0.024 0.000 1.139 69 T CB -0.250 68.644 68.868 0.044 0.000 0.867 69 T HN 0.412 nan 8.240 nan 0.000 0.454 70 N N 1.205 119.939 118.700 0.057 0.000 2.166 70 N HA -0.065 4.675 4.740 -0.000 0.000 0.186 70 N C 2.253 177.800 175.510 0.063 0.000 1.019 70 N CA 1.606 54.695 53.050 0.065 0.000 0.856 70 N CB -0.562 37.968 38.487 0.071 0.000 0.993 70 N HN 0.658 nan 8.380 nan 0.000 0.426 71 S N 0.689 116.440 115.700 0.085 0.000 2.368 71 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 71 S C 2.089 176.665 174.600 -0.040 0.000 1.029 71 S CA 0.633 58.832 58.200 -0.002 0.000 0.988 71 S CB -0.694 62.555 63.200 0.082 0.000 0.838 71 S HN 0.240 nan 8.310 nan 0.000 0.462 72 L N 0.876 122.100 121.223 0.002 0.000 2.046 72 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 72 L C 2.939 179.807 176.870 -0.005 0.000 1.077 72 L CA 1.940 56.779 54.840 -0.001 0.000 0.747 72 L CB -0.681 41.383 42.059 0.008 0.000 0.896 72 L HN 0.444 nan 8.230 nan 0.000 0.432 73 M N -1.007 118.595 119.600 0.004 0.000 2.159 73 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 73 M C 2.023 178.314 176.300 -0.016 0.000 1.063 73 M CA 1.771 57.074 55.300 0.004 0.000 1.110 73 M CB 0.138 32.747 32.600 0.016 0.000 1.374 73 M HN 0.158 nan 8.290 nan 0.000 0.411 74 M N -0.272 119.310 119.600 -0.031 0.000 2.087 74 M HA 0.068 4.548 4.480 -0.000 0.000 0.233 74 M C 0.670 176.904 176.300 -0.110 0.000 1.211 74 M CA 1.209 56.471 55.300 -0.064 0.000 1.106 74 M CB -0.709 31.856 32.600 -0.057 0.000 1.125 74 M HN 0.172 nan 8.290 nan 0.000 0.438 75 H N 0.202 119.174 119.070 -0.163 0.000 3.091 75 H HA 0.401 4.957 4.556 -0.000 0.000 0.289 75 H C -0.197 175.030 175.328 -0.169 0.000 0.995 75 H CA 0.817 56.747 56.048 -0.196 0.000 1.461 75 H CB -0.211 29.377 29.762 -0.290 0.000 1.510 75 H HN 0.433 nan 8.280 nan 0.000 0.546 76 G N 3.706 112.415 108.800 -0.153 0.000 2.660 76 G HA2 0.608 4.568 3.960 -0.000 0.000 0.294 76 G HA3 0.608 4.568 3.960 -0.000 0.000 0.294 76 G C -1.489 173.349 174.900 -0.103 0.000 1.369 76 G CA -1.177 43.727 45.100 -0.327 0.000 0.912 76 G HN 0.760 nan 8.290 nan 0.000 0.479 77 R N 0.086 120.627 120.500 0.068 0.000 2.663 77 R HA 0.734 5.074 4.340 -0.000 0.000 0.267 77 R C -0.798 175.529 176.300 0.045 0.000 1.038 77 R CA -0.978 55.099 56.100 -0.038 0.000 0.886 77 R CB 1.443 31.677 30.300 -0.111 0.000 1.249 77 R HN 0.702 nan 8.270 nan 0.000 0.463 78 N N 0.577 119.271 118.700 -0.009 0.000 4.497 78 N HA -0.200 4.540 4.740 -0.000 0.000 0.341 78 N C -0.195 175.313 175.510 -0.003 0.000 1.998 78 N CA 1.345 54.393 53.050 -0.005 0.000 2.907 78 N CB -0.062 38.426 38.487 0.002 0.000 0.374 78 N HN 1.094 nan 8.380 nan 0.000 0.762 79 N N -1.268 117.427 118.700 -0.008 0.000 1.829 79 N HA -0.155 4.585 4.740 -0.000 0.000 0.213 79 N C 0.574 176.082 175.510 -0.003 0.000 0.597 79 N CA 2.843 55.889 53.050 -0.006 0.000 4.299 79 N CB -1.749 36.733 38.487 -0.009 0.000 0.708 79 N HN 1.111 nan 8.380 nan 0.000 0.229 80 G N 1.450 110.250 108.800 0.000 0.000 2.750 80 G HA2 0.353 4.313 3.960 -0.000 0.000 0.250 80 G HA3 0.353 4.313 3.960 -0.000 0.000 0.250 80 G C -0.075 174.827 174.900 0.004 0.000 1.230 80 G CA 0.514 45.616 45.100 0.002 0.000 0.883 80 G HN 0.489 nan 8.290 nan 0.000 0.573 81 K N -0.973 119.433 120.400 0.010 0.000 2.512 81 K HA 0.275 4.595 4.320 -0.000 0.000 0.263 81 K C 0.853 177.469 176.600 0.027 0.000 0.966 81 K CA -0.951 55.346 56.287 0.017 0.000 0.851 81 K CB 2.209 34.721 32.500 0.020 0.000 1.395 81 K HN 0.465 nan 8.250 nan 0.000 0.440 82 K N 0.939 121.363 120.400 0.039 0.000 2.097 82 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 82 K C 1.834 178.477 176.600 0.071 0.000 1.049 82 K CA 1.122 57.445 56.287 0.060 0.000 0.933 82 K CB 0.044 32.589 32.500 0.075 0.000 0.717 82 K HN 0.520 nan 8.250 nan 0.000 0.442 83 I N 0.660 121.265 120.570 0.058 0.000 2.264 83 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 83 I C 2.298 178.446 176.117 0.052 0.000 1.111 83 I CA 1.119 62.458 61.300 0.065 0.000 1.382 83 I CB 0.029 38.059 38.000 0.051 0.000 1.060 83 I HN 0.237 nan 8.210 nan 0.000 0.418 84 M N 1.107 120.724 119.600 0.027 0.000 2.132 84 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 84 M C 2.196 178.494 176.300 -0.003 0.000 1.065 84 M CA 2.215 57.514 55.300 -0.001 0.000 1.122 84 M CB -0.818 31.777 32.600 -0.008 0.000 1.365 84 M HN 0.290 nan 8.290 nan 0.000 0.411 85 A N -0.951 121.884 122.820 0.024 0.000 1.902 85 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 85 A C 2.210 179.833 177.584 0.066 0.000 1.181 85 A CA 2.021 54.078 52.037 0.034 0.000 0.623 85 A CB -1.272 17.755 19.000 0.044 0.000 0.818 85 A HN 0.379 nan 8.150 nan 0.000 0.443 86 V N -0.023 119.966 119.914 0.125 0.000 2.343 86 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 86 V C 2.651 178.846 176.094 0.167 0.000 1.051 86 V CA 2.299 64.737 62.300 0.231 0.000 1.036 86 V CB -0.792 31.218 31.823 0.312 0.000 0.654 86 V HN 0.696 nan 8.190 nan 0.000 0.451 87 R N 0.392 120.937 120.500 0.076 0.000 2.073 87 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 87 R C 2.349 178.570 176.300 -0.130 0.000 1.134 87 R CA 2.262 58.351 56.100 -0.018 0.000 0.952 87 R CB -0.462 29.785 30.300 -0.089 0.000 0.850 87 R HN 0.587 nan 8.270 nan 0.000 0.433 88 I N -0.181 120.310 120.570 -0.133 0.000 2.226 88 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 88 I C 1.773 177.883 176.117 -0.012 0.000 1.100 88 I CA 1.465 62.698 61.300 -0.112 0.000 1.374 88 I CB -0.486 37.448 38.000 -0.110 0.000 1.057 88 I HN -0.026 nan 8.210 nan 0.000 0.413 89 V N 1.527 121.451 119.914 0.016 0.000 2.287 89 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 89 V C 2.779 178.879 176.094 0.010 0.000 1.053 89 V CA 2.399 64.714 62.300 0.025 0.000 1.027 89 V CB -1.221 30.628 31.823 0.043 0.000 0.646 89 V HN 0.545 nan 8.190 nan 0.000 0.447 90 K N -0.544 119.828 120.400 -0.046 0.000 2.057 90 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 90 K C 2.124 178.740 176.600 0.026 0.000 1.049 90 K CA 1.861 57.997 56.287 -0.252 0.000 0.931 90 K CB -0.431 31.733 32.500 -0.560 0.000 0.714 90 K HN 0.656 nan 8.250 nan 0.000 0.440 91 H N -0.493 118.538 119.070 -0.065 0.000 2.353 91 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 91 H C 1.997 177.328 175.328 0.004 0.000 1.090 91 H CA 0.982 57.023 56.048 -0.011 0.000 1.327 91 H CB 0.153 29.912 29.762 -0.005 0.000 1.383 91 H HN 0.341 nan 8.280 nan 0.000 0.508 92 A N 1.235 124.127 122.820 0.119 0.000 1.902 92 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 92 A C 2.491 180.076 177.584 0.002 0.000 1.181 92 A CA 1.412 53.478 52.037 0.048 0.000 0.623 92 A CB -0.628 18.384 19.000 0.019 0.000 0.818 92 A HN 0.279 nan 8.150 nan 0.000 0.443 93 M N -0.181 119.397 119.600 -0.037 0.000 2.108 93 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 93 M C 2.255 178.473 176.300 -0.137 0.000 1.066 93 M CA 2.053 57.236 55.300 -0.195 0.000 1.107 93 M CB -0.584 31.809 32.600 -0.344 0.000 1.356 93 M HN 0.733 nan 8.290 nan 0.000 0.406 94 E N 0.726 121.025 120.200 0.164 0.000 2.106 94 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 94 E C 1.829 178.520 176.600 0.153 0.000 0.984 94 E CA 1.357 57.936 56.400 0.298 0.000 0.806 94 E CB -0.614 29.268 29.700 0.303 0.000 0.750 94 E HN 0.524 nan 8.360 nan 0.000 0.458 95 I N 1.284 121.905 120.570 0.085 0.000 2.208 95 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 95 I C 2.585 178.728 176.117 0.044 0.000 1.097 95 I CA 1.155 62.490 61.300 0.059 0.000 1.363 95 I CB -0.279 37.750 38.000 0.049 0.000 1.051 95 I HN 0.092 nan 8.210 nan 0.000 0.413 96 I N -0.219 120.356 120.570 0.009 0.000 2.163 96 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 96 I C 2.742 178.851 176.117 -0.014 0.000 1.085 96 I CA 1.447 62.729 61.300 -0.030 0.000 1.347 96 I CB -0.665 37.279 38.000 -0.093 0.000 1.044 96 I HN 0.324 nan 8.210 nan 0.000 0.408 97 H N 1.202 120.230 119.070 -0.069 0.000 2.353 97 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 97 H C 2.171 177.517 175.328 0.031 0.000 1.090 97 H CA 1.592 57.628 56.048 -0.021 0.000 1.327 97 H CB -0.091 29.706 29.762 0.058 0.000 1.383 97 H HN 0.277 nan 8.280 nan 0.000 0.508 98 L N 0.172 121.524 121.223 0.215 0.000 2.465 98 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 98 L C 1.997 178.919 176.870 0.087 0.000 1.145 98 L CA 0.357 55.283 54.840 0.144 0.000 0.834 98 L CB 0.021 42.138 42.059 0.097 0.000 0.944 98 L HN 0.181 nan 8.230 nan 0.000 0.451 99 L N -1.434 119.824 121.223 0.058 0.000 2.638 99 L HA 0.069 4.409 4.340 -0.000 0.000 0.232 99 L C 2.024 178.899 176.870 0.008 0.000 1.099 99 L CA 0.542 55.398 54.840 0.028 0.000 0.883 99 L CB 0.036 42.105 42.059 0.017 0.000 1.136 99 L HN 0.280 nan 8.230 nan 0.000 0.492 100 T N -6.532 108.016 114.554 -0.011 0.000 2.969 100 T HA 0.045 4.395 4.350 -0.000 0.000 0.250 100 T C 0.760 175.433 174.700 -0.046 0.000 1.021 100 T CA -0.094 61.978 62.100 -0.047 0.000 1.003 100 T CB 0.152 68.957 68.868 -0.105 0.000 1.040 100 T HN 0.006 nan 8.240 nan 0.000 0.492 101 D N 1.927 122.325 120.400 -0.003 0.000 2.706 101 D HA -0.119 4.521 4.640 -0.000 0.000 0.230 101 D C -0.197 176.016 176.300 -0.145 0.000 1.184 101 D CA 0.940 54.966 54.000 0.044 0.000 0.628 101 D CB -1.424 39.448 40.800 0.119 0.000 1.019 101 D HN 0.948 nan 8.370 nan 0.000 0.415 102 A N 0.856 123.383 122.820 -0.489 0.000 2.488 102 A HA 0.495 4.815 4.320 -0.000 0.000 0.298 102 A C 0.065 177.194 177.584 -0.758 0.000 1.044 102 A CA -0.616 51.133 52.037 -0.479 0.000 0.693 102 A CB 1.179 20.047 19.000 -0.220 0.000 1.272 102 A HN 0.126 nan 8.150 nan 0.000 0.402 103 N N 3.004 121.402 118.700 -0.502 0.000 1.916 103 N HA -0.083 4.657 4.740 -0.000 0.000 0.307 103 N C -1.270 174.034 175.510 -0.343 0.000 1.322 103 N CA -0.214 52.661 53.050 -0.291 0.000 0.808 103 N CB 0.771 39.229 38.487 -0.048 0.000 1.056 103 N HN 0.385 nan 8.380 nan 0.000 0.499 104 P HA -0.057 nan 4.420 nan 0.000 0.229 104 P C 1.518 178.669 177.300 -0.248 0.000 1.160 104 P CA 0.797 63.667 63.100 -0.383 0.000 0.777 104 P CB 0.283 31.655 31.700 -0.547 0.000 0.814 105 I N -0.135 120.317 120.570 -0.196 0.000 2.252 105 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 105 I C 2.791 178.878 176.117 -0.049 0.000 1.102 105 I CA 1.384 62.644 61.300 -0.068 0.000 1.385 105 I CB -0.747 37.274 38.000 0.036 0.000 1.064 105 I HN -0.011 nan 8.210 nan 0.000 0.414 106 Q N 1.202 120.965 119.800 -0.062 0.000 2.084 106 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 106 Q C 2.126 178.086 176.000 -0.067 0.000 0.978 106 Q CA 1.853 57.625 55.803 -0.052 0.000 0.844 106 Q CB -0.282 28.423 28.738 -0.056 0.000 0.898 106 Q HN 0.382 nan 8.270 nan 0.000 0.426 107 V N 0.474 120.327 119.914 -0.101 0.000 2.343 107 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 107 V C 2.216 178.269 176.094 -0.069 0.000 1.051 107 V CA 1.510 63.755 62.300 -0.091 0.000 1.036 107 V CB -0.727 31.025 31.823 -0.117 0.000 0.654 107 V HN 0.416 nan 8.190 nan 0.000 0.451 108 I N 0.051 120.578 120.570 -0.071 0.000 2.286 108 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 108 I C 2.220 178.316 176.117 -0.035 0.000 1.115 108 I CA 1.414 62.684 61.300 -0.050 0.000 1.392 108 I CB -0.245 37.725 38.000 -0.051 0.000 1.065 108 I HN 0.067 nan 8.210 nan 0.000 0.418 109 V N 0.743 120.639 119.914 -0.030 0.000 2.343 109 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 109 V C 2.336 178.417 176.094 -0.021 0.000 1.051 109 V CA 2.228 64.517 62.300 -0.018 0.000 1.036 109 V CB -0.924 30.895 31.823 -0.007 0.000 0.654 109 V HN 0.490 nan 8.190 nan 0.000 0.451 110 D N 0.292 120.676 120.400 -0.027 0.000 2.104 110 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 110 D C 2.148 178.432 176.300 -0.026 0.000 0.994 110 D CA 1.716 55.700 54.000 -0.027 0.000 0.830 110 D CB -0.155 40.625 40.800 -0.034 0.000 0.959 110 D HN 0.369 nan 8.370 nan 0.000 0.452 111 A N 0.218 123.021 122.820 -0.028 0.000 1.877 111 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 111 A C 2.563 180.134 177.584 -0.022 0.000 1.186 111 A CA 1.318 53.341 52.037 -0.024 0.000 0.620 111 A CB -0.793 18.193 19.000 -0.022 0.000 0.822 111 A HN 0.373 nan 8.150 nan 0.000 0.443 112 I N -0.505 120.050 120.570 -0.024 0.000 2.252 112 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 112 I C 2.372 178.471 176.117 -0.030 0.000 1.102 112 I CA 0.817 62.100 61.300 -0.028 0.000 1.385 112 I CB -0.207 37.776 38.000 -0.029 0.000 1.064 112 I HN 0.306 nan 8.210 nan 0.000 0.414 113 I N 1.310 121.866 120.570 -0.024 0.000 2.252 113 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 113 I C 2.192 178.293 176.117 -0.027 0.000 1.102 113 I CA 1.722 63.008 61.300 -0.023 0.000 1.385 113 I CB -0.873 37.117 38.000 -0.016 0.000 1.064 113 I HN 0.337 nan 8.210 nan 0.000 0.414 114 N N 0.052 118.736 118.700 -0.026 0.000 2.166 114 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 114 N C 1.787 177.278 175.510 -0.032 0.000 1.019 114 N CA 1.434 54.468 53.050 -0.027 0.000 0.856 114 N CB -0.092 38.380 38.487 -0.025 0.000 0.993 114 N HN 0.221 nan 8.380 nan 0.000 0.426 115 S N -0.313 115.368 115.700 -0.032 0.000 2.575 115 S HA 0.152 4.622 4.470 -0.000 0.000 0.215 115 S C 0.729 175.302 174.600 -0.044 0.000 0.966 115 S CA -0.340 57.839 58.200 -0.036 0.000 0.911 115 S CB -0.090 63.096 63.200 -0.023 0.000 0.780 115 S HN 0.298 nan 8.310 nan 0.000 0.514 116 G N 3.752 112.524 108.800 -0.047 0.000 2.857 116 G HA2 0.441 4.401 3.960 -0.000 0.000 0.326 116 G HA3 0.441 4.401 3.960 -0.000 0.000 0.326 116 G C -2.791 172.075 174.900 -0.056 0.000 0.950 116 G CA -1.346 43.720 45.100 -0.057 0.000 1.400 116 G HN 0.304 nan 8.290 nan 0.000 0.473 117 P HA 0.010 nan 4.420 nan 0.000 0.266 117 P C 0.699 177.968 177.300 -0.052 0.000 1.193 117 P CA -0.105 62.964 63.100 -0.052 0.000 0.770 117 P CB 1.472 33.141 31.700 -0.053 0.000 0.836 118 R N 0.960 121.433 120.500 -0.046 0.000 2.193 118 R HA -0.006 4.334 4.340 -0.000 0.000 0.213 118 R C 0.823 177.096 176.300 -0.046 0.000 1.055 118 R CA 0.970 57.043 56.100 -0.045 0.000 0.995 118 R CB 0.048 30.326 30.300 -0.036 0.000 0.893 118 R HN 0.679 nan 8.270 nan 0.000 0.459 119 E N -0.197 119.976 120.200 -0.044 0.000 2.407 119 E HA 0.375 4.725 4.350 -0.000 0.000 0.279 119 E C -1.650 174.926 176.600 -0.040 0.000 1.012 119 E CA -0.856 55.519 56.400 -0.041 0.000 0.800 119 E CB 2.014 31.694 29.700 -0.035 0.000 1.276 119 E HN -0.144 nan 8.360 nan 0.000 0.452 120 D N -0.329 120.049 120.400 -0.037 0.000 2.744 120 D HA 0.710 5.350 4.640 -0.000 0.000 0.304 120 D C -1.685 174.598 176.300 -0.029 0.000 1.179 120 D CA -0.658 53.321 54.000 -0.035 0.000 1.024 120 D CB 2.251 43.028 40.800 -0.039 0.000 1.453 120 D HN 0.598 nan 8.370 nan 0.000 0.529 121 A N 1.067 123.872 122.820 -0.025 0.000 3.409 121 A HA 0.386 4.706 4.320 -0.000 0.000 0.282 121 A C -0.149 177.426 177.584 -0.016 0.000 1.064 121 A CA -0.525 51.500 52.037 -0.020 0.000 0.889 121 A CB 0.385 19.373 19.000 -0.020 0.000 1.251 121 A HN 0.345 nan 8.150 nan 0.000 0.538 122 T N 0.938 115.483 114.554 -0.016 0.000 2.937 122 T HA 0.164 4.514 4.350 -0.000 0.000 0.316 122 T C 0.417 175.111 174.700 -0.010 0.000 1.079 122 T CA 0.313 62.405 62.100 -0.012 0.000 1.131 122 T CB 0.069 68.930 68.868 -0.013 0.000 1.000 122 T HN 0.551 nan 8.240 nan 0.000 0.549 123 R N 5.069 125.564 120.500 -0.007 0.000 2.239 123 R HA 0.412 4.752 4.340 -0.000 0.000 0.332 123 R C -0.944 175.353 176.300 -0.005 0.000 0.988 123 R CA -0.519 55.578 56.100 -0.005 0.000 0.859 123 R CB 0.085 30.383 30.300 -0.003 0.000 1.148 123 R HN 0.731 nan 8.270 nan 0.000 0.482 124 I N 2.745 123.312 120.570 -0.005 0.000 2.406 124 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 124 I C -0.349 175.765 176.117 -0.004 0.000 0.999 124 I CA -0.568 60.729 61.300 -0.005 0.000 1.124 124 I CB 1.861 39.857 38.000 -0.006 0.000 1.289 124 I HN 0.687 nan 8.210 nan 0.000 0.441 125 G N 5.073 113.871 108.800 -0.003 0.000 2.325 125 G HA2 0.680 4.640 3.960 -0.000 0.000 0.298 125 G HA3 0.680 4.640 3.960 -0.000 0.000 0.298 125 G C -0.646 174.252 174.900 -0.003 0.000 1.134 125 G CA 0.222 45.321 45.100 -0.003 0.000 0.876 125 G HN 0.984 nan 8.290 nan 0.000 0.452 126 S N 0.201 115.899 115.700 -0.003 0.000 2.537 126 S HA 0.941 5.411 4.470 -0.000 0.000 0.270 126 S C 0.511 175.109 174.600 -0.003 0.000 1.142 126 S CA 0.268 58.466 58.200 -0.003 0.000 0.870 126 S CB 1.119 nan 63.200 nan 0.000 1.112 126 S HN 2.448 nan 8.310 nan 0.000 0.466 127 A N 0.675 123.494 122.820 -0.003 0.000 5.391 127 A HA 0.030 4.350 4.320 -0.000 0.000 0.315 127 A C 1.675 179.258 177.584 -0.002 0.000 1.874 127 A CA 2.008 54.044 52.037 -0.002 0.000 0.714 127 A CB -1.477 nan 19.000 nan 0.000 1.335 127 A HN 2.492 nan 8.150 nan 0.000 0.382 128 G N -0.805 107.994 108.800 -0.002 0.000 3.284 128 G HA2 0.659 4.619 3.960 -0.000 0.000 0.236 128 G HA3 0.659 4.619 3.960 -0.000 0.000 0.236 128 G C 0.219 175.118 174.900 -0.002 0.000 1.158 128 G CA 1.676 46.775 45.100 -0.002 0.000 0.774 128 G HN 2.213 nan 8.290 nan 0.000 0.545 129 A N -1.021 121.797 122.820 -0.002 0.000 2.581 129 A HA 0.713 5.033 4.320 -0.000 0.000 0.290 129 A C -1.736 175.846 177.584 -0.003 0.000 1.119 129 A CA -0.445 51.591 52.037 -0.002 0.000 0.670 129 A CB 1.302 nan 19.000 nan 0.000 1.280 129 A HN 0.356 nan 8.150 nan 0.000 0.425 130 V N 1.245 121.158 119.914 -0.003 0.000 2.378 130 V HA 0.630 4.750 4.120 -0.000 0.000 0.288 130 V C 0.040 176.131 176.094 -0.004 0.000 1.016 130 V CA -0.436 61.862 62.300 -0.003 0.000 0.840 130 V CB 1.076 32.898 31.823 -0.002 0.000 0.994 130 V HN 0.938 nan 8.190 nan 0.000 0.431 131 R N 4.380 124.877 120.500 -0.005 0.000 2.643 131 R HA 0.805 5.145 4.340 -0.000 0.000 0.272 131 R C -0.782 175.513 176.300 -0.007 0.000 0.995 131 R CA -0.759 55.338 56.100 -0.006 0.000 1.032 131 R CB 1.211 31.507 30.300 -0.007 0.000 1.126 131 R HN 0.722 nan 8.270 nan 0.000 0.505 132 R N 2.216 122.711 120.500 -0.008 0.000 2.502 132 R HA 0.256 4.596 4.340 -0.000 0.000 0.300 132 R C -0.362 175.931 176.300 -0.011 0.000 0.984 132 R CA -0.778 55.316 56.100 -0.010 0.000 0.882 132 R CB 1.276 31.570 30.300 -0.011 0.000 1.180 132 R HN 0.653 nan 8.270 nan 0.000 0.444 133 Q N 1.845 121.638 119.800 -0.012 0.000 2.247 133 Q HA 0.341 4.680 4.340 -0.000 0.000 0.211 133 Q C -0.257 175.733 176.000 -0.016 0.000 0.861 133 Q CA 0.238 56.033 55.803 -0.013 0.000 0.949 133 Q CB 0.406 29.137 28.738 -0.012 0.000 1.115 133 Q HN 0.799 nan 8.270 nan 0.000 0.507 134 A N -0.032 122.778 122.820 -0.017 0.000 2.435 134 A HA 0.057 4.377 4.320 -0.000 0.000 0.686 134 A C -0.064 177.507 177.584 -0.022 0.000 0.138 134 A CA 0.280 52.305 52.037 -0.020 0.000 0.024 134 A CB -1.457 17.530 19.000 -0.021 0.000 3.974 134 A HN 0.994 nan 8.150 nan 0.000 0.548 135 V N -0.343 119.555 119.914 -0.026 0.000 3.130 135 V HA 0.849 4.969 4.120 -0.000 0.000 0.310 135 V C 0.291 176.364 176.094 -0.035 0.000 1.158 135 V CA -0.182 62.100 62.300 -0.029 0.000 1.029 135 V CB 1.601 33.407 31.823 -0.028 0.000 1.057 135 V HN 1.751 nan 8.190 nan 0.000 0.436 136 D N 0.228 120.604 120.400 -0.039 0.000 2.351 136 D HA 0.018 4.658 4.640 -0.000 0.000 0.232 136 D C 0.067 176.334 176.300 -0.056 0.000 1.275 136 D CA 1.054 55.025 54.000 -0.050 0.000 0.882 136 D CB 0.545 41.314 40.800 -0.053 0.000 1.221 136 D HN 0.862 nan 8.370 nan 0.000 0.485 137 I N 1.054 121.581 120.570 -0.071 0.000 3.064 137 I HA 0.055 4.224 4.170 -0.000 0.000 0.323 137 I C -0.422 175.629 176.117 -0.111 0.000 1.501 137 I CA -0.219 61.033 61.300 -0.080 0.000 0.890 137 I CB -0.371 37.585 38.000 -0.073 0.000 1.602 137 I HN 0.516 nan 8.210 nan 0.000 0.586 138 S N 1.896 117.523 115.700 -0.122 0.000 3.805 138 S HA -0.070 4.400 4.470 -0.000 0.000 0.456 138 S C -1.204 173.238 174.600 -0.263 0.000 1.125 138 S CA -0.441 57.652 58.200 -0.177 0.000 0.905 138 S CB -0.259 62.854 63.200 -0.145 0.000 0.653 138 S HN 0.414 nan 8.310 nan 0.000 0.483 139 P HA -0.133 nan 4.420 nan 0.000 0.218 139 P C 1.477 178.587 177.300 -0.317 0.000 1.146 139 P CA 1.007 63.855 63.100 -0.420 0.000 0.813 139 P CB -0.096 31.232 31.700 -0.621 0.000 0.778 140 L N -0.664 120.379 121.223 -0.300 0.000 2.083 140 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 140 L C 3.022 179.806 176.870 -0.144 0.000 1.083 140 L CA 1.334 56.088 54.840 -0.144 0.000 0.752 140 L CB -0.741 41.281 42.059 -0.062 0.000 0.899 140 L HN -0.058 nan 8.230 nan 0.000 0.433 141 R N 0.463 120.876 120.500 -0.146 0.000 2.075 141 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 141 R C 2.489 178.704 176.300 -0.142 0.000 1.126 141 R CA 1.203 57.223 56.100 -0.133 0.000 0.963 141 R CB -0.033 30.206 30.300 -0.102 0.000 0.858 141 R HN 0.265 nan 8.270 nan 0.000 0.435 142 R N -0.284 120.133 120.500 -0.138 0.000 2.083 142 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 142 R C 2.300 178.524 176.300 -0.126 0.000 1.137 142 R CA 1.780 57.808 56.100 -0.120 0.000 0.951 142 R CB -0.480 29.754 30.300 -0.111 0.000 0.851 142 R HN 0.108 nan 8.270 nan 0.000 0.434 143 V N 1.246 121.079 119.914 -0.135 0.000 2.295 143 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 143 V C 1.783 177.768 176.094 -0.181 0.000 1.049 143 V CA 2.019 64.245 62.300 -0.122 0.000 1.024 143 V CB -0.587 31.179 31.823 -0.094 0.000 0.648 143 V HN 0.393 nan 8.190 nan 0.000 0.447 144 N N -0.718 117.818 118.700 -0.273 0.000 2.120 144 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 144 N C 1.929 177.094 175.510 -0.574 0.000 1.024 144 N CA 1.388 54.115 53.050 -0.538 0.000 0.852 144 N CB -0.060 38.175 38.487 -0.420 0.000 1.003 144 N HN 0.487 nan 8.380 nan 0.000 0.424 145 Q N -0.044 119.596 119.800 -0.266 0.000 2.084 145 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 145 Q C 1.958 177.929 176.000 -0.048 0.000 0.978 145 Q CA 1.661 57.397 55.803 -0.110 0.000 0.844 145 Q CB -0.123 28.572 28.738 -0.071 0.000 0.898 145 Q HN 0.442 nan 8.270 nan 0.000 0.426 146 A N 0.342 123.113 122.820 -0.082 0.000 1.877 146 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 146 A C 2.010 179.591 177.584 -0.005 0.000 1.186 146 A CA 1.460 53.471 52.037 -0.043 0.000 0.620 146 A CB -0.728 18.238 19.000 -0.057 0.000 0.822 146 A HN 0.468 nan 8.150 nan 0.000 0.443 147 I N -1.601 118.948 120.570 -0.035 0.000 2.226 147 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 147 I C 2.384 178.641 176.117 0.233 0.000 1.100 147 I CA 1.194 62.533 61.300 0.066 0.000 1.374 147 I CB -0.402 37.622 38.000 0.040 0.000 1.057 147 I HN 0.350 nan 8.210 nan 0.000 0.413 148 Y N 0.778 121.051 120.300 -0.046 0.000 2.181 148 Y HA -0.179 4.371 4.550 -0.000 0.000 0.288 148 Y C 2.442 178.283 175.900 -0.099 0.000 1.146 148 Y CA 0.952 59.002 58.100 -0.083 0.000 1.164 148 Y CB -1.087 37.314 38.460 -0.097 0.000 0.982 148 Y HN 0.124 nan 8.280 nan 0.000 0.515 149 L N -0.845 120.470 121.223 0.153 0.000 2.046 149 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 149 L C 2.522 179.490 176.870 0.164 0.000 1.077 149 L CA 1.010 55.949 54.840 0.164 0.000 0.747 149 L CB -0.681 41.449 42.059 0.117 0.000 0.896 149 L HN 0.203 nan 8.230 nan 0.000 0.432 150 L N -0.785 120.498 121.223 0.101 0.000 2.046 150 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 150 L C 2.497 179.388 176.870 0.034 0.000 1.077 150 L CA 1.487 56.367 54.840 0.067 0.000 0.747 150 L CB -0.180 41.907 42.059 0.047 0.000 0.896 150 L HN 0.246 nan 8.230 nan 0.000 0.432 151 T N -1.825 112.744 114.554 0.026 0.000 2.812 151 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 151 T C 1.782 176.436 174.700 -0.077 0.000 1.042 151 T CA 1.727 63.816 62.100 -0.018 0.000 1.140 151 T CB -0.133 68.730 68.868 -0.010 0.000 0.870 151 T HN 0.364 nan 8.240 nan 0.000 0.445 152 T N 0.730 115.194 114.554 -0.149 0.000 2.777 152 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 152 T C 2.166 176.662 174.700 -0.341 0.000 1.040 152 T CA 1.680 63.625 62.100 -0.258 0.000 1.141 152 T CB -0.787 67.811 68.868 -0.449 0.000 0.868 152 T HN 0.455 nan 8.240 nan 0.000 0.444 153 G N 0.707 109.339 108.800 -0.280 0.000 2.459 153 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 153 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 153 G C 1.890 176.701 174.900 -0.147 0.000 1.183 153 G CA 1.103 46.057 45.100 -0.242 0.000 0.776 153 G HN 0.636 nan 8.290 nan 0.000 0.552 154 A N 0.758 123.529 122.820 -0.081 0.000 1.940 154 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 154 A C 2.365 179.905 177.584 -0.074 0.000 1.176 154 A CA 2.039 54.045 52.037 -0.052 0.000 0.631 154 A CB -0.464 18.521 19.000 -0.026 0.000 0.814 154 A HN 0.367 nan 8.150 nan 0.000 0.446 155 R N -0.161 120.258 120.500 -0.135 0.000 2.073 155 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 155 R C 1.956 178.042 176.300 -0.356 0.000 1.134 155 R CA 1.912 57.876 56.100 -0.227 0.000 0.952 155 R CB -0.572 29.550 30.300 -0.296 0.000 0.850 155 R HN 0.541 nan 8.270 nan 0.000 0.433 156 E N 0.450 120.435 120.200 -0.358 0.000 2.077 156 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 156 E C 1.866 178.402 176.600 -0.107 0.000 0.989 156 E CA 1.395 57.608 56.400 -0.311 0.000 0.800 156 E CB -0.190 29.291 29.700 -0.366 0.000 0.746 156 E HN 0.309 nan 8.360 nan 0.000 0.452 157 S N -0.171 115.483 115.700 -0.077 0.000 2.368 157 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 157 S C 2.023 176.650 174.600 0.045 0.000 1.030 157 S CA 1.461 59.657 58.200 -0.006 0.000 0.999 157 S CB -0.215 62.980 63.200 -0.008 0.000 0.844 157 S HN 0.395 nan 8.310 nan 0.000 0.459 158 A N 0.184 123.042 122.820 0.064 0.000 1.933 158 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 158 A C 1.950 179.671 177.584 0.229 0.000 1.175 158 A CA 1.212 53.324 52.037 0.125 0.000 0.628 158 A CB -0.983 18.093 19.000 0.126 0.000 0.814 158 A HN 0.674 nan 8.150 nan 0.000 0.444 159 F N -0.091 119.841 119.950 -0.031 0.000 2.171 159 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 159 F C 2.348 178.134 175.800 -0.023 0.000 1.090 159 F CA 1.328 59.310 58.000 -0.030 0.000 1.293 159 F CB 0.150 39.127 39.000 -0.038 0.000 1.013 159 F HN 0.333 nan 8.300 nan 0.000 0.486 160 R N -0.772 119.828 120.500 0.167 0.000 2.543 160 R HA 0.287 4.627 4.340 -0.000 0.000 0.323 160 R C -0.917 175.414 176.300 0.053 0.000 1.002 160 R CA -0.129 56.023 56.100 0.087 0.000 1.106 160 R CB -0.625 29.722 30.300 0.079 0.000 1.280 160 R HN 0.082 nan 8.270 nan 0.000 0.549 161 N N 0.158 118.889 118.700 0.051 0.000 2.329 161 N HA 0.293 5.033 4.740 -0.000 0.000 0.282 161 N C -1.420 174.107 175.510 0.029 0.000 1.198 161 N CA -0.897 52.173 53.050 0.034 0.000 0.790 161 N CB 2.401 40.908 38.487 0.033 0.000 1.579 161 N HN 0.026 nan 8.380 nan 0.000 0.475 162 I N 2.134 122.716 120.570 0.020 0.000 2.382 162 I HA 0.058 4.228 4.170 -0.000 0.000 0.297 162 I C -0.672 175.458 176.117 0.022 0.000 1.172 162 I CA 0.793 62.103 61.300 0.017 0.000 1.825 162 I CB -0.690 37.317 38.000 0.011 0.000 1.509 162 I HN 0.345 nan 8.210 nan 0.000 0.842 163 K N 3.920 124.336 120.400 0.027 0.000 2.553 163 K HA 0.314 4.634 4.320 -0.000 0.000 0.250 163 K C -0.618 176.002 176.600 0.034 0.000 0.953 163 K CA -0.596 55.709 56.287 0.029 0.000 0.800 163 K CB 1.563 34.080 32.500 0.029 0.000 1.243 163 K HN 0.197 nan 8.250 nan 0.000 0.435 164 T N 4.539 119.114 114.554 0.035 0.000 2.928 164 T HA 0.041 4.391 4.350 -0.000 0.000 0.305 164 T C 1.505 176.227 174.700 0.037 0.000 1.035 164 T CA -0.010 62.112 62.100 0.038 0.000 1.145 164 T CB 0.474 69.370 68.868 0.047 0.000 0.963 164 T HN 0.660 nan 8.240 nan 0.000 0.545 165 I N 3.003 123.593 120.570 0.034 0.000 2.264 165 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 165 I C 2.421 178.550 176.117 0.020 0.000 1.111 165 I CA 1.557 62.873 61.300 0.027 0.000 1.382 165 I CB -0.366 37.652 38.000 0.029 0.000 1.060 165 I HN 0.824 nan 8.210 nan 0.000 0.418 166 A N 0.629 123.461 122.820 0.019 0.000 1.892 166 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 166 A C 2.000 179.611 177.584 0.045 0.000 1.188 166 A CA 2.330 54.389 52.037 0.037 0.000 0.631 166 A CB -0.788 18.258 19.000 0.077 0.000 0.822 166 A HN 0.541 nan 8.150 nan 0.000 0.447 167 E N -0.532 119.697 120.200 0.048 0.000 2.058 167 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 167 E C 2.058 178.674 176.600 0.026 0.000 0.997 167 E CA 1.549 57.972 56.400 0.038 0.000 0.801 167 E CB -0.772 28.949 29.700 0.036 0.000 0.746 167 E HN 0.714 nan 8.360 nan 0.000 0.450 168 C N 0.260 119.575 119.300 0.024 0.000 2.413 168 C HA -0.092 4.368 4.460 -0.000 0.000 0.276 168 C C 2.561 177.557 174.990 0.010 0.000 1.236 168 C CA 0.293 59.321 59.018 0.017 0.000 1.735 168 C CB -1.021 26.729 27.740 0.016 0.000 2.031 168 C HN 0.376 nan 8.230 nan 0.000 0.474 169 L N 1.811 123.040 121.223 0.009 0.000 2.042 169 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 169 L C 2.664 179.535 176.870 0.002 0.000 1.076 169 L CA 2.219 57.061 54.840 0.004 0.000 0.749 169 L CB -0.795 41.266 42.059 0.003 0.000 0.893 169 L HN 0.292 nan 8.230 nan 0.000 0.432 170 A N -0.766 122.057 122.820 0.005 0.000 1.902 170 A HA -0.309 4.011 4.320 -0.000 0.000 0.217 170 A C 2.053 179.637 177.584 -0.001 0.000 1.181 170 A CA 1.986 54.022 52.037 -0.001 0.000 0.623 170 A CB -1.080 17.925 19.000 0.008 0.000 0.818 170 A HN 0.616 nan 8.150 nan 0.000 0.443 171 D N -0.773 119.631 120.400 0.007 0.000 2.092 171 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 171 D C 1.924 178.230 176.300 0.010 0.000 0.994 171 D CA 1.793 55.799 54.000 0.009 0.000 0.828 171 D CB -0.121 40.687 40.800 0.014 0.000 0.963 171 D HN 0.437 nan 8.370 nan 0.000 0.450 172 E N -0.040 120.167 120.200 0.012 0.000 2.072 172 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 172 E C 2.170 178.777 176.600 0.012 0.000 0.985 172 E CA 0.837 57.249 56.400 0.019 0.000 0.801 172 E CB -0.611 29.103 29.700 0.023 0.000 0.750 172 E HN 0.478 nan 8.360 nan 0.000 0.452 173 L N -0.090 121.134 121.223 0.001 0.000 2.017 173 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 173 L C 2.344 179.203 176.870 -0.018 0.000 1.073 173 L CA 1.341 56.174 54.840 -0.010 0.000 0.745 173 L CB -0.189 41.857 42.059 -0.021 0.000 0.894 173 L HN 0.238 nan 8.230 nan 0.000 0.432 174 I N -0.278 120.281 120.570 -0.018 0.000 2.252 174 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 174 I C 2.184 178.293 176.117 -0.014 0.000 1.102 174 I CA 1.146 62.434 61.300 -0.021 0.000 1.385 174 I CB -0.521 37.468 38.000 -0.019 0.000 1.064 174 I HN 0.377 nan 8.210 nan 0.000 0.414 175 N N 1.010 119.707 118.700 -0.005 0.000 2.120 175 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 175 N C 1.964 177.471 175.510 -0.005 0.000 1.024 175 N CA 1.597 54.646 53.050 -0.002 0.000 0.852 175 N CB -0.098 38.394 38.487 0.008 0.000 1.003 175 N HN 0.344 nan 8.380 nan 0.000 0.424 176 A N 1.363 124.181 122.820 -0.004 0.000 1.877 176 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 176 A C 1.640 179.214 177.584 -0.017 0.000 1.186 176 A CA 1.370 53.401 52.037 -0.009 0.000 0.620 176 A CB -0.571 18.426 19.000 -0.004 0.000 0.822 176 A HN 0.276 nan 8.150 nan 0.000 0.443 177 A N -1.522 121.285 122.820 -0.020 0.000 3.029 177 A HA 0.475 4.795 4.320 -0.000 0.000 0.251 177 A C 0.776 178.345 177.584 -0.025 0.000 1.749 177 A CA 0.894 52.915 52.037 -0.026 0.000 1.386 177 A CB -0.495 18.484 19.000 -0.035 0.000 1.043 177 A HN 0.288 nan 8.150 nan 0.000 0.638 178 K N -1.348 119.040 120.400 -0.020 0.000 1.999 178 K HA 0.117 4.437 4.320 -0.000 0.000 0.135 178 K C 0.649 177.240 176.600 -0.016 0.000 1.975 178 K CA 0.988 57.264 56.287 -0.018 0.000 0.980 178 K CB -0.763 31.727 32.500 -0.016 0.000 2.013 178 K HN 1.297 nan 8.250 nan 0.000 0.408 179 G N 0.733 109.522 108.800 -0.017 0.000 2.153 179 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 179 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 179 G C -0.166 174.724 174.900 -0.017 0.000 0.994 179 G CA 0.632 45.721 45.100 -0.018 0.000 0.698 179 G HN 0.457 nan 8.290 nan 0.000 0.521 180 S N -0.098 115.594 115.700 -0.013 0.000 2.416 180 S HA 0.549 5.019 4.470 -0.000 0.000 0.287 180 S C 1.525 176.118 174.600 -0.011 0.000 1.139 180 S CA 0.807 59.001 58.200 -0.010 0.000 1.058 180 S CB 1.155 64.352 63.200 -0.005 0.000 0.967 180 S HN 0.755 nan 8.310 nan 0.000 0.495 181 S N 4.611 120.302 115.700 -0.014 0.000 2.584 181 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 181 S C 1.599 176.194 174.600 -0.008 0.000 0.975 181 S CA 0.852 59.041 58.200 -0.019 0.000 0.949 181 S CB -0.484 62.703 63.200 -0.022 0.000 0.761 181 S HN 0.797 nan 8.310 nan 0.000 0.536 182 N N 1.730 120.432 118.700 0.003 0.000 2.120 182 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 182 N C 0.937 176.466 175.510 0.032 0.000 1.024 182 N CA 0.741 53.800 53.050 0.017 0.000 0.852 182 N CB -0.901 37.595 38.487 0.016 0.000 1.003 182 N HN 0.444 nan 8.380 nan 0.000 0.424 183 S N -0.114 115.601 115.700 0.025 0.000 2.552 183 S HA -0.091 4.379 4.470 -0.000 0.000 0.289 183 S C 1.195 175.831 174.600 0.060 0.000 1.304 183 S CA -0.456 57.770 58.200 0.045 0.000 1.063 183 S CB 0.326 63.540 63.200 0.023 0.000 0.848 183 S HN 0.300 nan 8.310 nan 0.000 0.499 184 Y N 4.720 125.007 120.300 -0.022 0.000 2.200 184 Y HA 0.008 4.558 4.550 -0.000 0.000 0.290 184 Y C 2.338 178.222 175.900 -0.028 0.000 1.137 184 Y CA 2.064 60.148 58.100 -0.026 0.000 1.163 184 Y CB -0.898 37.542 38.460 -0.034 0.000 0.988 184 Y HN 0.878 nan 8.280 nan 0.000 0.518 185 A N -0.075 122.784 122.820 0.065 0.000 1.877 185 A HA -0.200 4.119 4.320 -0.000 0.000 0.216 185 A C 2.188 179.731 177.584 -0.069 0.000 1.186 185 A CA 1.861 53.898 52.037 0.001 0.000 0.620 185 A CB -1.177 17.855 19.000 0.053 0.000 0.822 185 A HN 0.530 nan 8.150 nan 0.000 0.443 186 I N -0.161 120.378 120.570 -0.053 0.000 2.252 186 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 186 I C 2.222 178.284 176.117 -0.092 0.000 1.102 186 I CA 2.097 63.360 61.300 -0.061 0.000 1.385 186 I CB -0.327 37.649 38.000 -0.040 0.000 1.064 186 I HN 0.401 nan 8.210 nan 0.000 0.414 187 K N 0.158 120.485 120.400 -0.121 0.000 2.057 187 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 187 K C 2.030 178.509 176.600 -0.203 0.000 1.049 187 K CA 1.203 57.401 56.287 -0.148 0.000 0.931 187 K CB -0.000 32.408 32.500 -0.153 0.000 0.714 187 K HN 0.091 nan 8.250 nan 0.000 0.440 188 K N 1.153 121.370 120.400 -0.305 0.000 2.155 188 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 188 K C 1.969 178.475 176.600 -0.156 0.000 1.052 188 K CA 0.799 56.919 56.287 -0.279 0.000 0.948 188 K CB -0.185 32.072 32.500 -0.405 0.000 0.728 188 K HN 0.128 nan 8.250 nan 0.000 0.448 189 K N 1.773 122.099 120.400 -0.123 0.000 2.009 189 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 189 K C 1.137 177.693 176.600 -0.073 0.000 1.049 189 K CA 1.692 57.929 56.287 -0.083 0.000 0.929 189 K CB -0.136 32.323 32.500 -0.068 0.000 0.714 189 K HN 0.059 nan 8.250 nan 0.000 0.440 190 D N 0.395 120.750 120.400 -0.074 0.000 2.347 190 D HA -0.090 4.550 4.640 -0.000 0.000 0.213 190 D C 1.748 178.012 176.300 -0.061 0.000 0.985 190 D CA 0.366 54.331 54.000 -0.060 0.000 0.879 190 D CB 0.255 41.024 40.800 -0.051 0.000 0.919 190 D HN 0.497 nan 8.370 nan 0.000 0.526 191 E N 0.900 121.054 120.200 -0.077 0.000 2.051 191 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 191 E C 2.156 178.721 176.600 -0.059 0.000 0.991 191 E CA 0.743 57.100 56.400 -0.071 0.000 0.799 191 E CB 0.016 29.660 29.700 -0.093 0.000 0.748 191 E HN 0.204 nan 8.360 nan 0.000 0.449 192 I N 1.022 121.554 120.570 -0.062 0.000 2.202 192 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 192 I C 2.448 178.539 176.117 -0.043 0.000 1.091 192 I CA 1.265 62.535 61.300 -0.051 0.000 1.368 192 I CB -0.289 37.679 38.000 -0.053 0.000 1.058 192 I HN 0.172 nan 8.210 nan 0.000 0.410 193 E N 0.462 120.635 120.200 -0.045 0.000 2.077 193 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 193 E C 2.308 178.888 176.600 -0.034 0.000 0.989 193 E CA 0.739 57.117 56.400 -0.038 0.000 0.800 193 E CB -0.177 29.500 29.700 -0.038 0.000 0.746 193 E HN 0.296 nan 8.360 nan 0.000 0.452 194 R N 1.584 122.063 120.500 -0.035 0.000 2.091 194 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 194 R C 2.326 178.609 176.300 -0.027 0.000 1.136 194 R CA 1.903 57.985 56.100 -0.030 0.000 0.959 194 R CB -0.625 29.655 30.300 -0.033 0.000 0.856 194 R HN 0.248 nan 8.270 nan 0.000 0.437 195 V N -1.266 118.630 119.914 -0.029 0.000 2.379 195 V HA 0.037 4.157 4.120 -0.000 0.000 0.245 195 V C 2.552 178.632 176.094 -0.023 0.000 1.044 195 V CA 1.580 63.865 62.300 -0.025 0.000 1.036 195 V CB -1.307 30.501 31.823 -0.024 0.000 0.664 195 V HN 0.291 nan 8.190 nan 0.000 0.453 196 A N 0.527 123.331 122.820 -0.026 0.000 1.933 196 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 196 A C 2.251 179.821 177.584 -0.023 0.000 1.175 196 A CA 2.254 54.276 52.037 -0.025 0.000 0.628 196 A CB -0.623 18.360 19.000 -0.029 0.000 0.814 196 A HN 0.548 nan 8.150 nan 0.000 0.444 197 K N 0.009 120.395 120.400 -0.023 0.000 2.057 197 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 197 K C 2.021 178.611 176.600 -0.018 0.000 1.050 197 K CA 1.471 57.746 56.287 -0.021 0.000 0.935 197 K CB -0.474 32.014 32.500 -0.021 0.000 0.715 197 K HN 0.344 nan 8.250 nan 0.000 0.439 198 A N 0.595 123.404 122.820 -0.018 0.000 1.897 198 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 198 A C 1.025 178.600 177.584 -0.014 0.000 1.181 198 A CA 1.179 53.207 52.037 -0.015 0.000 0.620 198 A CB -0.381 18.609 19.000 -0.016 0.000 0.821 198 A HN 0.350 nan 8.150 nan 0.000 0.443 199 N N 1.191 119.882 118.700 -0.015 0.000 3.243 199 N HA 0.086 4.826 4.740 -0.000 0.000 0.310 199 N C -0.205 175.298 175.510 -0.013 0.000 1.313 199 N CA 0.076 53.118 53.050 -0.013 0.000 1.204 199 N CB 0.198 38.677 38.487 -0.014 0.000 1.483 199 N HN 0.442 nan 8.380 nan 0.000 0.553 200 R N 0.000 120.493 120.500 -0.012 0.000 2.786 200 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 200 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 200 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535