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 3hxk_1_D DATA FIRST_RESID 15 DATA SEQUENCE NKSTFSLNDT AWVDFYQLQN XXXXXXYTFP AIIICPGGGY QHISQRESDP DATA SEQUENCE LALAFLAQGY QVLLLNYTVX NKGTNYNFLS QNLEEVQAVF SLIHQNHKEW DATA SEQUENCE QINPEQVFLL GCSAGGHLAA WYGNSEQIHR PKGVILCYPV TSFTFGWPSD DATA SEQUENCE LSHFNFEIEN ISEYNISEKV TSSTPPTFIW HTADDEGVPI YNSLKYCDRL DATA SEQUENCE SKHQVPFEAH FFESGPHGVS LANRTTAPSD AYCLPSVHRW VSWASDWLER DATA SEQUENCE QIKNLE 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.405 175.510 -0.175 0.000 1.280 15 N CA 0.000 53.004 53.050 -0.077 0.000 0.885 15 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 16 K N 0.622 120.895 120.400 -0.212 0.000 2.569 16 K HA 0.537 4.856 4.320 -0.002 0.000 0.259 16 K C -2.140 174.295 176.600 -0.276 0.000 0.932 16 K CA -0.293 55.777 56.287 -0.362 0.000 0.833 16 K CB 1.396 33.655 32.500 -0.402 0.000 1.340 16 K HN 0.106 nan 8.250 nan 0.000 0.429 17 S N 0.985 116.509 115.700 -0.294 0.000 2.570 17 S HA 0.320 4.789 4.470 -0.002 0.000 0.286 17 S C -0.843 173.587 174.600 -0.283 0.000 1.143 17 S CA -0.874 57.173 58.200 -0.254 0.000 0.921 17 S CB 1.411 64.481 63.200 -0.217 0.000 1.108 17 S HN 0.475 nan 8.310 nan 0.000 0.456 18 T N 2.736 117.119 114.554 -0.285 0.000 2.882 18 T HA 0.625 4.974 4.350 -0.002 0.000 0.287 18 T C -1.025 173.433 174.700 -0.404 0.000 1.014 18 T CA -0.040 61.961 62.100 -0.165 0.000 1.049 18 T CB -0.032 68.836 68.868 0.000 0.000 1.001 18 T HN 0.519 nan 8.240 nan 0.000 0.525 19 F N 1.448 121.437 119.950 0.065 0.000 2.579 19 F HA 0.328 4.854 4.527 -0.002 0.000 0.325 19 F C 0.696 176.490 175.800 -0.010 0.000 1.162 19 F CA -1.029 57.000 58.000 0.048 0.000 0.946 19 F CB 1.358 40.409 39.000 0.085 0.000 1.211 19 F HN 0.583 nan 8.300 nan 0.000 0.447 20 S N 2.876 118.618 115.700 0.071 0.000 2.552 20 S HA 0.245 4.714 4.470 -0.002 0.000 0.289 20 S C 0.278 174.874 174.600 -0.007 0.000 1.304 20 S CA -0.450 57.702 58.200 -0.080 0.000 1.063 20 S CB 1.294 64.423 63.200 -0.119 0.000 0.848 20 S HN 0.653 nan 8.310 nan 0.000 0.499 21 L N 2.282 123.462 121.223 -0.072 0.000 2.924 21 L HA 0.522 4.861 4.340 -0.002 0.000 0.172 21 L C 0.530 177.375 176.870 -0.041 0.000 1.292 21 L CA 0.971 55.801 54.840 -0.016 0.000 0.870 21 L CB -0.495 41.574 42.059 0.016 0.000 1.305 21 L HN 0.750 nan 8.230 nan 0.000 0.535 22 N N -1.573 117.084 118.700 -0.071 0.000 3.061 22 N HA 0.151 4.890 4.740 -0.002 0.000 0.346 22 N C 0.118 175.558 175.510 -0.117 0.000 1.392 22 N CA -0.226 52.790 53.050 -0.057 0.000 0.762 22 N CB 0.112 38.595 38.487 -0.006 0.000 1.367 22 N HN 0.037 nan 8.380 nan 0.000 0.607 23 D N -0.780 119.576 120.400 -0.072 0.000 2.149 23 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 23 D C -0.114 176.103 176.300 -0.140 0.000 0.990 23 D CA 1.337 55.287 54.000 -0.083 0.000 0.839 23 D CB 0.096 40.883 40.800 -0.021 0.000 0.948 23 D HN 0.348 nan 8.370 nan 0.000 0.460 24 T N -0.951 113.540 114.554 -0.105 0.000 3.209 24 T HA 0.661 5.010 4.350 -0.002 0.000 0.366 24 T C -1.492 173.202 174.700 -0.010 0.000 1.293 24 T CA -0.101 61.956 62.100 -0.071 0.000 1.417 24 T CB -0.045 68.846 68.868 0.038 0.000 1.013 24 T HN 0.099 nan 8.240 nan 0.000 0.572 25 A N 4.337 127.075 122.820 -0.137 0.000 2.330 25 A HA 0.417 4.736 4.320 -0.002 0.000 0.303 25 A C -0.591 177.002 177.584 0.015 0.000 1.150 25 A CA -0.851 51.230 52.037 0.073 0.000 0.921 25 A CB 0.182 19.225 19.000 0.072 0.000 1.462 25 A HN 0.655 nan 8.150 nan 0.000 0.388 26 W N 1.258 122.581 121.300 0.038 0.000 2.184 26 W HA 0.503 5.162 4.660 -0.001 0.000 0.338 26 W C -0.353 176.215 176.519 0.082 0.000 1.257 26 W CA -0.337 57.038 57.345 0.050 0.000 1.243 26 W CB 1.864 31.338 29.460 0.024 0.000 1.122 26 W HN 0.416 nan 8.180 nan 0.000 0.585 27 V N 2.894 122.985 119.914 0.296 0.000 2.538 27 V HA 0.006 4.125 4.120 -0.002 0.000 0.265 27 V C -0.344 175.905 176.094 0.259 0.000 0.977 27 V CA -0.790 61.660 62.300 0.252 0.000 0.852 27 V CB 0.741 32.686 31.823 0.204 0.000 1.058 27 V HN 0.389 nan 8.190 nan 0.000 0.462 28 D N 3.466 124.007 120.400 0.234 0.000 2.425 28 D HA 0.192 4.831 4.640 -0.002 0.000 0.247 28 D C -0.491 175.921 176.300 0.185 0.000 1.147 28 D CA 0.470 54.547 54.000 0.130 0.000 0.879 28 D CB 1.654 42.524 40.800 0.117 0.000 1.179 28 D HN 0.484 nan 8.370 nan 0.000 0.456 29 F N 3.709 123.586 119.950 -0.122 0.000 2.434 29 F HA 0.268 4.794 4.527 -0.001 0.000 0.355 29 F C -1.292 174.377 175.800 -0.219 0.000 1.115 29 F CA -0.953 56.984 58.000 -0.105 0.000 1.010 29 F CB 0.532 39.437 39.000 -0.158 0.000 1.234 29 F HN 0.155 nan 8.300 nan 0.000 0.439 30 Y N 4.775 124.748 120.300 -0.545 0.000 2.327 30 Y HA 0.403 4.952 4.550 -0.001 0.000 0.336 30 Y C 0.034 175.411 175.900 -0.871 0.000 1.035 30 Y CA -0.457 57.293 58.100 -0.583 0.000 1.165 30 Y CB 1.164 39.493 38.460 -0.219 0.000 1.181 30 Y HN 0.582 nan 8.280 nan 0.000 0.494 31 Q N 3.074 122.490 119.800 -0.640 0.000 2.389 31 Q HA 0.669 5.008 4.340 -0.002 0.000 0.277 31 Q C -2.144 173.807 176.000 -0.082 0.000 1.082 31 Q CA -0.863 54.703 55.803 -0.394 0.000 0.810 31 Q CB 2.389 30.824 28.738 -0.506 0.000 1.374 31 Q HN 0.732 nan 8.270 nan 0.000 0.422 32 L N 1.744 123.021 121.223 0.089 0.000 2.161 32 L HA 0.675 5.014 4.340 -0.002 0.000 0.248 32 L C -1.925 175.091 176.870 0.243 0.000 1.088 32 L CA -0.327 54.589 54.840 0.126 0.000 0.987 32 L CB 2.227 44.343 42.059 0.094 0.000 1.563 32 L HN 0.753 nan 8.230 nan 0.000 0.472 33 Q N 0.751 120.693 119.800 0.236 0.000 2.327 33 Q HA 0.315 4.654 4.340 -0.002 0.000 0.265 33 Q C -1.128 175.004 176.000 0.220 0.000 0.993 33 Q CA -0.471 55.482 55.803 0.250 0.000 0.885 33 Q CB 1.082 29.900 28.738 0.134 0.000 1.379 33 Q HN 0.731 nan 8.270 nan 0.000 0.408 42 T N 1.785 116.320 114.554 -0.032 0.000 3.318 42 T HA 0.351 4.700 4.350 -0.002 0.000 0.304 42 T C -1.356 173.419 174.700 0.125 0.000 1.051 42 T CA -0.583 61.499 62.100 -0.029 0.000 1.546 42 T CB -0.497 68.394 68.868 0.038 0.000 0.875 42 T HN 0.223 nan 8.240 nan 0.000 0.578 43 F N 3.509 123.575 119.950 0.193 0.000 2.572 43 F HA 0.282 4.808 4.527 -0.001 0.000 0.370 43 F C -1.583 174.302 175.800 0.141 0.000 1.103 43 F CA -2.688 55.388 58.000 0.128 0.000 1.286 43 F CB -0.181 38.873 39.000 0.090 0.000 1.105 43 F HN 0.187 nan 8.300 nan 0.000 0.583 44 P HA 0.241 nan 4.420 nan 0.000 0.271 44 P C -0.718 176.836 177.300 0.422 0.000 1.226 44 P CA -0.087 63.212 63.100 0.332 0.000 0.765 44 P CB 1.006 32.898 31.700 0.320 0.000 0.835 45 A N 4.997 128.065 122.820 0.414 0.000 2.246 45 A HA 0.710 5.029 4.320 -0.002 0.000 0.291 45 A C -0.161 177.660 177.584 0.396 0.000 1.103 45 A CA -0.615 51.655 52.037 0.388 0.000 0.844 45 A CB 0.613 19.798 19.000 0.307 0.000 1.136 45 A HN 0.651 nan 8.150 nan 0.000 0.500 46 I N 0.625 121.339 120.570 0.241 0.000 2.649 46 I HA 0.362 4.531 4.170 -0.002 0.000 0.289 46 I C -1.860 174.261 176.117 0.007 0.000 1.222 46 I CA -0.609 60.760 61.300 0.116 0.000 1.046 46 I CB 1.471 39.403 38.000 -0.113 0.000 1.272 46 I HN 0.479 nan 8.210 nan 0.000 0.425 47 I N 8.043 128.597 120.570 -0.027 0.000 2.428 47 I HA 0.403 4.572 4.170 -0.002 0.000 0.289 47 I C 0.282 176.379 176.117 -0.034 0.000 1.019 47 I CA -0.082 61.187 61.300 -0.052 0.000 1.351 47 I CB 1.062 38.968 38.000 -0.157 0.000 1.412 47 I HN 0.295 nan 8.210 nan 0.000 0.513 48 I N 4.684 125.256 120.570 0.003 0.000 2.562 48 I HA 0.367 4.536 4.170 -0.002 0.000 0.301 48 I C -0.848 175.316 176.117 0.078 0.000 1.003 48 I CA -0.482 60.828 61.300 0.018 0.000 1.127 48 I CB 1.774 39.790 38.000 0.027 0.000 1.304 48 I HN 0.432 nan 8.210 nan 0.000 0.446 49 C N 6.168 125.511 119.300 0.073 0.000 2.647 49 C HA 0.318 4.777 4.460 -0.002 0.000 0.273 49 C C -2.250 172.839 174.990 0.164 0.000 1.088 49 C CA -1.484 57.611 59.018 0.129 0.000 1.529 49 C CB 0.088 27.819 27.740 -0.015 0.000 1.810 49 C HN 0.442 nan 8.230 nan 0.000 0.422 50 P HA 0.132 nan 4.420 nan 0.000 0.265 50 P C 0.468 177.879 177.300 0.185 0.000 1.193 50 P CA 0.918 64.116 63.100 0.164 0.000 0.765 50 P CB 0.894 32.671 31.700 0.127 0.000 0.823 51 G N 0.975 109.836 108.800 0.102 0.000 2.588 51 G HA2 0.468 4.427 3.960 -0.002 0.000 0.278 51 G HA3 0.468 4.427 3.960 -0.002 0.000 0.278 51 G C 0.481 175.434 174.900 0.089 0.000 1.307 51 G CA -0.263 44.873 45.100 0.059 0.000 1.016 51 G HN 0.768 nan 8.290 nan 0.000 0.503 52 G N -2.825 105.976 108.800 0.002 0.000 2.598 52 G HA2 0.422 4.381 3.960 -0.002 0.000 0.221 52 G HA3 0.422 4.381 3.960 -0.002 0.000 0.221 52 G C 0.927 175.655 174.900 -0.287 0.000 1.019 52 G CA 0.647 45.719 45.100 -0.047 0.000 0.912 52 G HN 2.223 nan 8.290 nan 0.000 0.574 53 G N -0.113 108.541 108.800 -0.242 0.000 2.361 53 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.294 53 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.294 53 G C 0.895 175.740 174.900 -0.092 0.000 1.004 53 G CA 1.178 46.177 45.100 -0.167 0.000 0.870 53 G HN 1.774 nan 8.290 nan 0.000 0.510 54 Y N -3.327 116.981 120.300 0.014 0.000 4.885 54 Y HA -0.381 4.168 4.550 -0.001 0.000 0.251 54 Y C 2.136 178.103 175.900 0.112 0.000 0.969 54 Y CA 2.686 60.881 58.100 0.159 0.000 1.930 54 Y CB -1.718 36.809 38.460 0.112 0.000 1.403 54 Y HN 0.726 nan 8.280 nan 0.000 0.507 55 Q N 1.052 120.895 119.800 0.072 0.000 2.008 55 Q HA 0.026 4.365 4.340 -0.002 0.000 0.196 55 Q C 1.005 177.013 176.000 0.012 0.000 0.973 55 Q CA 2.296 58.141 55.803 0.071 0.000 0.826 55 Q CB 0.038 28.790 28.738 0.023 0.000 0.894 55 Q HN 0.716 nan 8.270 nan 0.000 0.439 56 H N -2.471 116.638 119.070 0.065 0.000 3.971 56 H HA 0.610 5.165 4.556 -0.002 0.000 0.370 56 H C -0.886 174.385 175.328 -0.094 0.000 1.647 56 H CA -1.100 54.935 56.048 -0.021 0.000 1.211 56 H CB 0.394 30.155 29.762 -0.002 0.000 1.343 56 H HN 0.061 nan 8.280 nan 0.000 0.748 57 I N 1.382 122.113 120.570 0.268 0.000 2.466 57 I HA 0.193 4.362 4.170 -0.002 0.000 0.279 57 I C 0.146 176.315 176.117 0.087 0.000 1.033 57 I CA -0.476 60.875 61.300 0.085 0.000 1.123 57 I CB 0.822 38.764 38.000 -0.098 0.000 1.237 57 I HN 0.668 nan 8.210 nan 0.000 0.460 58 S N 4.407 120.215 115.700 0.179 0.000 2.752 58 S HA -0.080 4.389 4.470 -0.002 0.000 0.329 58 S C 1.360 175.980 174.600 0.033 0.000 1.204 58 S CA 0.145 58.398 58.200 0.089 0.000 1.252 58 S CB 0.071 63.374 63.200 0.172 0.000 1.053 58 S HN 0.549 nan 8.310 nan 0.000 0.533 59 Q N 4.279 124.058 119.800 -0.035 0.000 2.096 59 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 59 Q C 2.031 178.042 176.000 0.019 0.000 0.982 59 Q CA 1.819 57.608 55.803 -0.023 0.000 0.850 59 Q CB -0.069 28.634 28.738 -0.058 0.000 0.901 59 Q HN 0.864 nan 8.270 nan 0.000 0.422 60 R N 0.043 120.563 120.500 0.034 0.000 2.366 60 R HA -0.039 4.300 4.340 -0.002 0.000 0.201 60 R C 0.085 176.456 176.300 0.119 0.000 1.057 60 R CA 0.923 57.065 56.100 0.070 0.000 1.086 60 R CB -0.065 30.282 30.300 0.079 0.000 0.914 60 R HN 0.300 nan 8.270 nan 0.000 0.476 61 E N -0.008 120.260 120.200 0.114 0.000 2.759 61 E HA 0.167 4.516 4.350 -0.002 0.000 0.220 61 E C -0.192 176.480 176.600 0.120 0.000 0.974 61 E CA -0.227 56.262 56.400 0.148 0.000 1.148 61 E CB 1.129 30.922 29.700 0.155 0.000 1.059 61 E HN 0.204 nan 8.360 nan 0.000 0.493 62 S N 0.539 116.289 115.700 0.084 0.000 3.769 62 S HA -0.013 4.456 4.470 -0.002 0.000 0.183 62 S C 1.085 175.701 174.600 0.028 0.000 0.903 62 S CA -0.148 58.092 58.200 0.066 0.000 1.413 62 S CB -0.258 62.977 63.200 0.058 0.000 0.753 62 S HN 0.114 nan 8.310 nan 0.000 0.773 63 D N 2.240 122.652 120.400 0.020 0.000 2.248 63 D HA -0.143 4.496 4.640 -0.002 0.000 0.189 63 D C -1.238 175.023 176.300 -0.063 0.000 1.011 63 D CA 2.287 56.270 54.000 -0.027 0.000 0.868 63 D CB -0.985 39.834 40.800 0.033 0.000 0.931 63 D HN 0.187 nan 8.370 nan 0.000 0.449 64 P HA -0.114 nan 4.420 nan 0.000 0.215 64 P C 1.819 179.113 177.300 -0.009 0.000 1.157 64 P CA 0.834 63.925 63.100 -0.015 0.000 0.868 64 P CB -0.076 31.633 31.700 0.015 0.000 0.788 65 L N -1.082 120.170 121.223 0.050 0.000 2.042 65 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 65 L C 2.281 179.219 176.870 0.114 0.000 1.076 65 L CA 1.775 56.691 54.840 0.126 0.000 0.749 65 L CB -0.925 41.259 42.059 0.210 0.000 0.893 65 L HN -0.041 nan 8.230 nan 0.000 0.432 66 A N 0.178 122.987 122.820 -0.019 0.000 1.859 66 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 66 A C 2.128 179.627 177.584 -0.142 0.000 1.198 66 A CA 1.970 53.906 52.037 -0.168 0.000 0.629 66 A CB -0.946 17.690 19.000 -0.606 0.000 0.830 66 A HN 0.448 nan 8.150 nan 0.000 0.446 67 L N -0.800 120.317 121.223 -0.176 0.000 1.990 67 L HA -0.279 4.060 4.340 -0.002 0.000 0.213 67 L C 3.128 179.938 176.870 -0.101 0.000 1.072 67 L CA 1.307 56.070 54.840 -0.127 0.000 0.755 67 L CB -0.942 41.054 42.059 -0.105 0.000 0.889 67 L HN 0.479 nan 8.230 nan 0.000 0.432 68 A N 0.426 123.170 122.820 -0.127 0.000 1.870 68 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 68 A C 2.050 179.462 177.584 -0.286 0.000 1.224 68 A CA 2.387 54.271 52.037 -0.255 0.000 0.650 68 A CB -1.144 17.623 19.000 -0.389 0.000 0.836 68 A HN 0.325 nan 8.150 nan 0.000 0.454 69 F N -1.153 118.720 119.950 -0.130 0.000 2.146 69 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 69 F C 2.067 177.872 175.800 0.009 0.000 1.096 69 F CA 1.248 59.190 58.000 -0.097 0.000 1.275 69 F CB -0.582 38.330 39.000 -0.147 0.000 1.008 69 F HN 0.242 nan 8.300 nan 0.000 0.480 70 L N 0.475 121.788 121.223 0.150 0.000 2.129 70 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 70 L C 2.196 179.072 176.870 0.011 0.000 1.087 70 L CA 1.939 56.822 54.840 0.071 0.000 0.757 70 L CB -1.236 40.814 42.059 -0.016 0.000 0.896 70 L HN 0.083 nan 8.230 nan 0.000 0.434 71 A N -1.695 121.110 122.820 -0.026 0.000 2.021 71 A HA -0.113 4.206 4.320 -0.002 0.000 0.216 71 A C 2.089 179.635 177.584 -0.065 0.000 1.163 71 A CA 0.824 52.820 52.037 -0.069 0.000 0.676 71 A CB -0.354 18.588 19.000 -0.097 0.000 0.818 71 A HN 0.485 nan 8.150 nan 0.000 0.453 72 Q N -0.609 119.185 119.800 -0.010 0.000 2.415 72 Q HA 0.296 4.635 4.340 -0.002 0.000 0.206 72 Q C 0.692 176.766 176.000 0.123 0.000 0.946 72 Q CA 0.674 56.505 55.803 0.047 0.000 0.951 72 Q CB -0.318 28.442 28.738 0.038 0.000 1.026 72 Q HN 0.877 nan 8.270 nan 0.000 0.510 73 G N 0.065 108.864 108.800 -0.002 0.000 2.341 73 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.278 73 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.278 73 G C -0.907 173.801 174.900 -0.319 0.000 1.111 73 G CA -0.211 44.741 45.100 -0.248 0.000 0.982 73 G HN 0.267 nan 8.290 nan 0.000 0.502 74 Y N -1.393 118.891 120.300 -0.027 0.000 2.433 74 Y HA 0.565 5.114 4.550 -0.002 0.000 0.337 74 Y C 0.286 176.254 175.900 0.113 0.000 1.026 74 Y CA -1.103 57.046 58.100 0.081 0.000 1.037 74 Y CB 1.920 40.449 38.460 0.115 0.000 1.245 74 Y HN 0.256 nan 8.280 nan 0.000 0.443 75 Q N 1.696 121.708 119.800 0.353 0.000 2.313 75 Q HA 0.458 4.797 4.340 -0.002 0.000 0.266 75 Q C -1.208 174.959 176.000 0.278 0.000 0.989 75 Q CA -0.022 55.973 55.803 0.320 0.000 0.890 75 Q CB 0.909 29.897 28.738 0.417 0.000 1.200 75 Q HN 0.490 nan 8.270 nan 0.000 0.396 76 V N 5.492 125.533 119.914 0.211 0.000 2.417 76 V HA 0.388 4.507 4.120 -0.002 0.000 0.291 76 V C -0.426 175.853 176.094 0.307 0.000 1.024 76 V CA -0.669 61.739 62.300 0.182 0.000 0.861 76 V CB 1.442 33.286 31.823 0.036 0.000 0.985 76 V HN 0.664 nan 8.190 nan 0.000 0.436 77 L N 5.605 126.976 121.223 0.247 0.000 2.356 77 L HA 0.415 4.754 4.340 -0.002 0.000 0.264 77 L C -0.527 176.464 176.870 0.203 0.000 1.029 77 L CA -0.325 54.676 54.840 0.269 0.000 0.897 77 L CB 1.273 43.420 42.059 0.147 0.000 1.256 77 L HN 0.433 nan 8.230 nan 0.000 0.444 78 L N 4.669 126.065 121.223 0.289 0.000 2.315 78 L HA 0.274 4.613 4.340 -0.002 0.000 0.283 78 L C -0.544 176.462 176.870 0.226 0.000 1.089 78 L CA -0.276 54.707 54.840 0.239 0.000 0.833 78 L CB 1.328 43.578 42.059 0.318 0.000 1.170 78 L HN 0.422 nan 8.230 nan 0.000 0.442 79 L N 6.243 127.586 121.223 0.200 0.000 2.264 79 L HA 0.331 4.670 4.340 -0.002 0.000 0.289 79 L C 0.053 177.085 176.870 0.270 0.000 1.044 79 L CA 0.111 55.090 54.840 0.232 0.000 0.807 79 L CB 0.820 43.006 42.059 0.212 0.000 1.192 79 L HN 0.608 nan 8.230 nan 0.000 0.425 80 N N 3.938 122.783 118.700 0.242 0.000 3.322 80 N HA 0.140 4.879 4.740 -0.002 0.000 0.290 80 N C -1.085 174.514 175.510 0.149 0.000 1.297 80 N CA -0.509 52.624 53.050 0.138 0.000 1.167 80 N CB -0.292 38.317 38.487 0.203 0.000 1.434 80 N HN 0.521 nan 8.380 nan 0.000 0.526 81 Y N -0.398 120.000 120.300 0.163 0.000 2.702 81 Y HA 0.147 4.696 4.550 -0.002 0.000 0.336 81 Y C 1.175 177.151 175.900 0.126 0.000 1.235 81 Y CA -0.964 57.228 58.100 0.154 0.000 1.492 81 Y CB -0.255 38.303 38.460 0.162 0.000 1.308 81 Y HN 0.064 nan 8.280 nan 0.000 0.589 82 T N 3.797 118.456 114.554 0.174 0.000 2.903 82 T HA 0.328 4.677 4.350 -0.002 0.000 0.299 82 T C -0.174 174.372 174.700 -0.257 0.000 1.041 82 T CA 0.359 62.411 62.100 -0.079 0.000 1.138 82 T CB -0.607 68.153 68.868 -0.181 0.000 1.040 82 T HN 1.111 nan 8.240 nan 0.000 0.524 86 K N 0.058 120.479 120.400 0.036 0.000 3.209 86 K HA 0.563 4.882 4.320 -0.002 0.000 0.202 86 K C -0.184 176.455 176.600 0.066 0.000 1.109 86 K CA 0.160 56.482 56.287 0.060 0.000 0.968 86 K CB 0.966 33.518 32.500 0.086 0.000 0.732 86 K HN 0.129 nan 8.250 nan 0.000 0.450 87 G N 1.143 109.993 108.800 0.083 0.000 2.694 87 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.247 87 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.247 87 G C -0.135 174.845 174.900 0.133 0.000 0.989 87 G CA 0.214 45.380 45.100 0.109 0.000 1.252 87 G HN 0.272 nan 8.290 nan 0.000 0.483 88 T N 0.549 115.203 114.554 0.166 0.000 2.869 88 T HA 0.565 4.914 4.350 -0.002 0.000 0.295 88 T C 1.346 176.234 174.700 0.313 0.000 0.987 88 T CA 0.652 62.879 62.100 0.212 0.000 1.109 88 T CB 0.591 69.486 68.868 0.045 0.000 0.932 88 T HN 0.554 nan 8.240 nan 0.000 0.518 89 N N 2.730 121.634 118.700 0.340 0.000 3.261 89 N HA 0.236 4.975 4.740 -0.002 0.000 0.217 89 N C -0.943 174.823 175.510 0.427 0.000 1.152 89 N CA -0.309 52.963 53.050 0.370 0.000 1.153 89 N CB -0.048 38.615 38.487 0.292 0.000 1.474 89 N HN 0.689 nan 8.380 nan 0.000 0.577 90 Y N 1.328 121.778 120.300 0.250 0.000 2.458 90 Y HA 0.378 4.928 4.550 -0.002 0.000 0.322 90 Y C -0.252 175.681 175.900 0.055 0.000 1.259 90 Y CA -0.768 57.443 58.100 0.184 0.000 1.302 90 Y CB 0.755 39.312 38.460 0.163 0.000 1.314 90 Y HN 0.093 nan 8.280 nan 0.000 0.509 91 N N 4.463 122.643 118.700 -0.867 0.000 2.543 91 N HA -0.016 4.723 4.740 -0.002 0.000 0.289 91 N C -0.193 175.107 175.510 -0.349 0.000 1.223 91 N CA -0.099 52.491 53.050 -0.766 0.000 1.080 91 N CB -0.181 37.894 38.487 -0.686 0.000 1.450 91 N HN 0.547 nan 8.380 nan 0.000 0.501 92 F N -0.030 119.953 119.950 0.055 0.000 2.722 92 F HA 0.025 4.551 4.527 -0.002 0.000 0.298 92 F C 1.349 177.243 175.800 0.156 0.000 1.175 92 F CA -0.007 58.101 58.000 0.179 0.000 1.462 92 F CB -0.542 38.556 39.000 0.162 0.000 1.111 92 F HN 0.317 nan 8.300 nan 0.000 0.592 93 L N -0.211 120.942 121.223 -0.117 0.000 2.270 93 L HA -0.253 4.086 4.340 -0.002 0.000 0.217 93 L C 2.692 179.790 176.870 0.381 0.000 1.107 93 L CA 1.562 56.386 54.840 -0.026 0.000 0.772 93 L CB -0.683 41.050 42.059 -0.543 0.000 0.902 93 L HN 0.496 nan 8.230 nan 0.000 0.439 94 S N -0.965 114.979 115.700 0.407 0.000 2.441 94 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 94 S C 1.893 176.685 174.600 0.320 0.000 1.043 94 S CA 0.451 58.896 58.200 0.409 0.000 0.948 94 S CB 0.048 63.486 63.200 0.397 0.000 0.810 94 S HN 0.459 nan 8.310 nan 0.000 0.504 95 Q N 0.745 120.756 119.800 0.352 0.000 2.291 95 Q HA -0.125 4.215 4.340 -0.002 0.000 0.206 95 Q C 1.505 177.678 176.000 0.288 0.000 0.976 95 Q CA 1.270 57.254 55.803 0.302 0.000 0.875 95 Q CB -0.168 28.775 28.738 0.341 0.000 0.927 95 Q HN 0.530 nan 8.270 nan 0.000 0.450 96 N N 0.685 119.600 118.700 0.358 0.000 2.062 96 N HA -0.146 4.593 4.740 -0.002 0.000 0.191 96 N C 1.981 177.625 175.510 0.224 0.000 1.042 96 N CA 1.213 54.461 53.050 0.331 0.000 0.845 96 N CB -0.495 38.243 38.487 0.419 0.000 1.024 96 N HN 0.262 nan 8.380 nan 0.000 0.424 97 L N 1.837 123.191 121.223 0.219 0.000 2.151 97 L HA -0.226 4.113 4.340 -0.002 0.000 0.215 97 L C 2.302 179.278 176.870 0.177 0.000 1.084 97 L CA 1.243 56.189 54.840 0.176 0.000 0.764 97 L CB -0.441 41.636 42.059 0.030 0.000 0.891 97 L HN 0.212 nan 8.230 nan 0.000 0.435 98 E N 0.227 120.518 120.200 0.151 0.000 2.015 98 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 98 E C 1.977 178.638 176.600 0.102 0.000 0.991 98 E CA 1.240 57.713 56.400 0.121 0.000 0.802 98 E CB -0.353 29.416 29.700 0.116 0.000 0.759 98 E HN 0.563 nan 8.360 nan 0.000 0.447 99 E N 0.881 121.151 120.200 0.118 0.000 2.048 99 E HA -0.204 4.145 4.350 -0.002 0.000 0.202 99 E C 2.224 178.862 176.600 0.064 0.000 1.021 99 E CA 1.767 58.231 56.400 0.107 0.000 0.825 99 E CB -0.345 29.454 29.700 0.165 0.000 0.756 99 E HN 0.105 nan 8.360 nan 0.000 0.454 100 V N 0.938 120.863 119.914 0.019 0.000 2.332 100 V HA -0.358 3.761 4.120 -0.002 0.000 0.248 100 V C 2.336 178.380 176.094 -0.083 0.000 1.055 100 V CA 2.530 64.764 62.300 -0.109 0.000 1.038 100 V CB -0.325 31.306 31.823 -0.321 0.000 0.651 100 V HN 0.367 nan 8.190 nan 0.000 0.450 101 Q N -0.212 119.568 119.800 -0.034 0.000 2.077 101 Q HA -0.232 4.107 4.340 -0.002 0.000 0.206 101 Q C 2.248 178.280 176.000 0.053 0.000 0.989 101 Q CA 2.413 58.296 55.803 0.134 0.000 0.853 101 Q CB -0.508 28.346 28.738 0.194 0.000 0.907 101 Q HN 0.776 nan 8.270 nan 0.000 0.418 102 A N -0.074 122.762 122.820 0.026 0.000 2.032 102 A HA -0.166 4.153 4.320 -0.002 0.000 0.221 102 A C 2.154 179.747 177.584 0.015 0.000 1.165 102 A CA 1.633 53.674 52.037 0.006 0.000 0.645 102 A CB -0.650 18.365 19.000 0.026 0.000 0.807 102 A HN 0.330 nan 8.150 nan 0.000 0.453 103 V N -1.389 118.538 119.914 0.022 0.000 2.270 103 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 103 V C 2.252 178.328 176.094 -0.030 0.000 1.043 103 V CA 2.103 64.384 62.300 -0.031 0.000 1.014 103 V CB -1.141 30.610 31.823 -0.120 0.000 0.645 103 V HN 0.551 nan 8.190 nan 0.000 0.447 104 F N 1.109 121.046 119.950 -0.022 0.000 2.095 104 F HA -0.206 4.320 4.527 -0.002 0.000 0.298 104 F C 2.777 178.619 175.800 0.071 0.000 1.104 104 F CA 2.027 60.065 58.000 0.064 0.000 1.232 104 F CB -0.904 38.172 39.000 0.127 0.000 0.987 104 F HN 0.023 nan 8.300 nan 0.000 0.475 105 S N 0.552 116.300 115.700 0.081 0.000 2.368 105 S HA -0.212 4.257 4.470 -0.002 0.000 0.226 105 S C 2.095 176.760 174.600 0.107 0.000 1.044 105 S CA 1.221 59.449 58.200 0.046 0.000 1.062 105 S CB -0.667 62.489 63.200 -0.073 0.000 0.931 105 S HN 0.164 nan 8.310 nan 0.000 0.440 106 L N 1.264 122.511 121.223 0.040 0.000 2.021 106 L HA -0.151 4.188 4.340 -0.002 0.000 0.215 106 L C 2.199 179.070 176.870 0.001 0.000 1.074 106 L CA 1.782 56.615 54.840 -0.011 0.000 0.760 106 L CB -1.387 40.661 42.059 -0.019 0.000 0.889 106 L HN 0.383 nan 8.230 nan 0.000 0.433 107 I N -1.432 119.199 120.570 0.102 0.000 2.113 107 I HA -0.347 3.822 4.170 -0.002 0.000 0.238 107 I C 2.529 178.757 176.117 0.185 0.000 1.070 107 I CA 1.307 62.703 61.300 0.159 0.000 1.332 107 I CB -0.657 37.455 38.000 0.187 0.000 1.044 107 I HN 0.278 nan 8.210 nan 0.000 0.402 108 H N 1.498 120.669 119.070 0.168 0.000 2.437 108 H HA -0.259 4.296 4.556 -0.002 0.000 0.296 108 H C 2.150 177.582 175.328 0.173 0.000 1.121 108 H CA 2.338 58.506 56.048 0.200 0.000 1.255 108 H CB 0.001 29.913 29.762 0.249 0.000 1.366 108 H HN 0.575 nan 8.280 nan 0.000 0.512 109 Q N -1.697 118.106 119.800 0.005 0.000 2.396 109 Q HA 0.086 4.425 4.340 -0.002 0.000 0.220 109 Q C 0.704 176.492 176.000 -0.353 0.000 0.900 109 Q CA 0.804 56.507 55.803 -0.167 0.000 0.925 109 Q CB 0.341 29.007 28.738 -0.121 0.000 1.065 109 Q HN 0.394 nan 8.270 nan 0.000 0.535 110 N N 0.526 118.952 118.700 -0.458 0.000 2.338 110 N HA 0.064 4.803 4.740 -0.002 0.000 0.251 110 N C 0.308 175.374 175.510 -0.740 0.000 1.199 110 N CA -0.026 52.504 53.050 -0.867 0.000 0.879 110 N CB 0.411 37.967 38.487 -1.552 0.000 1.159 110 N HN 0.403 nan 8.380 nan 0.000 0.514 111 H N -0.037 118.853 119.070 -0.300 0.000 2.491 111 H HA -0.003 4.552 4.556 -0.002 0.000 0.290 111 H C 1.906 177.194 175.328 -0.067 0.000 1.050 111 H CA 1.134 57.126 56.048 -0.093 0.000 1.309 111 H CB 0.196 29.943 29.762 -0.025 0.000 1.392 111 H HN 0.109 nan 8.280 nan 0.000 0.554 112 K N 0.672 120.728 120.400 -0.573 0.000 2.044 112 K HA -0.141 4.178 4.320 -0.002 0.000 0.204 112 K C 2.292 178.803 176.600 -0.148 0.000 1.049 112 K CA 1.213 57.318 56.287 -0.302 0.000 0.945 112 K CB 0.007 32.269 32.500 -0.396 0.000 0.724 112 K HN 0.451 nan 8.250 nan 0.000 0.440 113 E N -0.006 120.043 120.200 -0.251 0.000 2.047 113 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 113 E C 1.578 178.312 176.600 0.223 0.000 0.987 113 E CA 1.088 57.416 56.400 -0.121 0.000 0.799 113 E CB -0.202 29.271 29.700 -0.379 0.000 0.752 113 E HN 0.500 nan 8.360 nan 0.000 0.449 114 W N 0.327 121.622 121.300 -0.008 0.000 2.632 114 W HA -0.123 4.536 4.660 -0.001 0.000 0.248 114 W C 0.863 177.475 176.519 0.156 0.000 1.259 114 W CA -0.078 57.328 57.345 0.101 0.000 1.288 114 W CB 0.215 29.629 29.460 -0.077 0.000 1.136 114 W HN 0.264 nan 8.180 nan 0.000 0.640 115 Q N -0.401 119.572 119.800 0.287 0.000 2.481 115 Q HA -0.229 4.110 4.340 -0.002 0.000 0.258 115 Q C -0.446 175.633 176.000 0.131 0.000 0.961 115 Q CA 0.842 56.719 55.803 0.122 0.000 1.121 115 Q CB -1.815 26.942 28.738 0.032 0.000 1.503 115 Q HN 0.330 nan 8.270 nan 0.000 0.544 116 I N 0.645 121.367 120.570 0.254 0.000 2.428 116 I HA 0.228 4.397 4.170 -0.002 0.000 0.296 116 I C 0.640 176.884 176.117 0.211 0.000 0.985 116 I CA -0.787 60.673 61.300 0.266 0.000 1.260 116 I CB 1.298 39.497 38.000 0.332 0.000 1.389 116 I HN 0.110 nan 8.210 nan 0.000 0.484 117 N N 7.994 126.804 118.700 0.183 0.000 2.482 117 N HA 0.182 4.921 4.740 -0.002 0.000 0.242 117 N C -1.450 174.117 175.510 0.095 0.000 1.100 117 N CA -1.845 51.276 53.050 0.120 0.000 0.946 117 N CB 0.786 39.346 38.487 0.122 0.000 1.227 117 N HN 0.309 nan 8.380 nan 0.000 0.508 118 P HA -0.198 nan 4.420 nan 0.000 0.219 118 P C 0.391 177.709 177.300 0.030 0.000 1.144 118 P CA 1.147 64.257 63.100 0.016 0.000 0.806 118 P CB 0.459 32.055 31.700 -0.174 0.000 0.771 119 E N -0.653 119.551 120.200 0.006 0.000 2.465 119 E HA 0.030 4.379 4.350 -0.002 0.000 0.191 119 E C 0.669 177.267 176.600 -0.004 0.000 1.053 119 E CA 0.268 56.666 56.400 -0.004 0.000 0.869 119 E CB -0.265 29.428 29.700 -0.012 0.000 0.977 119 E HN 0.289 nan 8.360 nan 0.000 0.483 120 Q N -0.191 119.635 119.800 0.044 0.000 2.563 120 Q HA 0.269 4.608 4.340 -0.002 0.000 0.367 120 Q C -1.405 174.682 176.000 0.145 0.000 0.845 120 Q CA -0.236 55.622 55.803 0.092 0.000 1.077 120 Q CB 1.681 30.574 28.738 0.258 0.000 1.409 120 Q HN -0.061 nan 8.270 nan 0.000 0.396 121 V N 1.422 121.305 119.914 -0.051 0.000 2.398 121 V HA 0.544 4.663 4.120 -0.002 0.000 0.286 121 V C -0.504 175.540 176.094 -0.083 0.000 1.026 121 V CA -0.394 61.958 62.300 0.086 0.000 0.868 121 V CB 0.619 32.531 31.823 0.148 0.000 0.982 121 V HN 0.262 nan 8.190 nan 0.000 0.443 122 F N 3.825 123.881 119.950 0.177 0.000 2.575 122 F HA 0.679 5.206 4.527 -0.001 0.000 0.330 122 F C -0.073 175.802 175.800 0.124 0.000 1.056 122 F CA -0.999 57.113 58.000 0.186 0.000 0.964 122 F CB 1.635 40.729 39.000 0.156 0.000 1.258 122 F HN 0.185 nan 8.300 nan 0.000 0.484 123 L N 2.557 124.004 121.223 0.373 0.000 2.341 123 L HA 0.576 4.915 4.340 -0.002 0.000 0.278 123 L C -1.470 175.487 176.870 0.146 0.000 1.005 123 L CA -0.998 53.979 54.840 0.228 0.000 0.818 123 L CB 1.940 44.175 42.059 0.293 0.000 1.259 123 L HN 0.455 nan 8.230 nan 0.000 0.418 124 L N 3.013 124.260 121.223 0.040 0.000 2.341 124 L HA 0.987 5.326 4.340 -0.002 0.000 0.267 124 L C -0.455 176.407 176.870 -0.012 0.000 1.009 124 L CA -0.134 54.703 54.840 -0.004 0.000 0.819 124 L CB 2.122 44.122 42.059 -0.098 0.000 1.323 124 L HN 0.549 nan 8.230 nan 0.000 0.425 125 G N 1.762 110.528 108.800 -0.056 0.000 2.667 125 G HA2 0.591 4.550 3.960 -0.002 0.000 0.294 125 G HA3 0.591 4.550 3.960 -0.002 0.000 0.294 125 G C -1.731 173.018 174.900 -0.251 0.000 1.467 125 G CA -0.158 44.879 45.100 -0.105 0.000 0.852 125 G HN 0.968 nan 8.290 nan 0.000 0.521 126 C N 0.029 119.150 119.300 -0.299 0.000 2.898 126 C HA 0.951 5.410 4.460 -0.002 0.000 0.304 126 C C 0.962 175.703 174.990 -0.415 0.000 1.237 126 C CA -0.022 58.626 59.018 -0.615 0.000 1.529 126 C CB 0.923 28.193 27.740 -0.784 0.000 2.021 126 C HN 2.411 nan 8.230 nan 0.000 0.474 127 S N 0.930 116.352 115.700 -0.465 0.000 3.469 127 S HA -0.279 4.190 4.470 -0.002 0.000 0.628 127 S C 1.593 176.036 174.600 -0.262 0.000 2.687 127 S CA 1.722 59.824 58.200 -0.162 0.000 3.829 127 S CB -1.488 61.744 63.200 0.052 0.000 0.258 127 S HN 2.633 nan 8.310 nan 0.000 1.222 128 A N 0.789 123.400 122.820 -0.350 0.000 1.917 128 A HA 0.070 4.389 4.320 -0.002 0.000 0.219 128 A C 2.693 180.118 177.584 -0.266 0.000 1.182 128 A CA 2.714 54.511 52.037 -0.400 0.000 0.633 128 A CB -1.838 16.800 19.000 -0.602 0.000 0.819 128 A HN 1.932 nan 8.150 nan 0.000 0.448 129 G N -0.860 107.821 108.800 -0.198 0.000 2.532 129 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.222 129 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.222 129 G C 1.392 176.204 174.900 -0.146 0.000 1.102 129 G CA 1.382 46.406 45.100 -0.126 0.000 0.742 129 G HN 0.754 nan 8.290 nan 0.000 0.577 130 G N -0.573 108.124 108.800 -0.172 0.000 2.394 130 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.214 130 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.214 130 G C 1.500 176.351 174.900 -0.081 0.000 1.176 130 G CA 1.059 46.053 45.100 -0.177 0.000 0.786 130 G HN 0.527 nan 8.290 nan 0.000 0.533 131 H N 0.382 119.382 119.070 -0.116 0.000 2.292 131 H HA -0.172 4.383 4.556 -0.002 0.000 0.292 131 H C 2.518 177.924 175.328 0.130 0.000 1.100 131 H CA 1.880 57.933 56.048 0.007 0.000 1.238 131 H CB -0.231 29.608 29.762 0.127 0.000 1.355 131 H HN 0.241 nan 8.280 nan 0.000 0.484 132 L N 1.179 122.486 121.223 0.141 0.000 2.042 132 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 132 L C 2.807 179.770 176.870 0.156 0.000 1.076 132 L CA 2.169 57.121 54.840 0.188 0.000 0.749 132 L CB -1.069 40.986 42.059 -0.006 0.000 0.893 132 L HN 0.381 nan 8.230 nan 0.000 0.432 133 A N -0.353 122.501 122.820 0.058 0.000 1.851 133 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 133 A C 2.476 180.152 177.584 0.152 0.000 1.195 133 A CA 2.273 54.366 52.037 0.094 0.000 0.622 133 A CB -1.403 17.611 19.000 0.023 0.000 0.831 133 A HN 0.597 nan 8.150 nan 0.000 0.444 134 A N -1.756 121.108 122.820 0.073 0.000 1.902 134 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 134 A C 2.125 179.847 177.584 0.230 0.000 1.181 134 A CA 1.328 53.430 52.037 0.108 0.000 0.623 134 A CB -1.019 17.961 19.000 -0.034 0.000 0.818 134 A HN 0.841 nan 8.150 nan 0.000 0.443 135 W N -0.960 120.289 121.300 -0.084 0.000 2.311 135 W HA -0.310 4.349 4.660 -0.002 0.000 0.326 135 W C 2.075 178.619 176.519 0.042 0.000 1.239 135 W CA 1.568 58.872 57.345 -0.068 0.000 1.258 135 W CB -0.367 29.017 29.460 -0.127 0.000 1.165 135 W HN 0.469 nan 8.180 nan 0.000 0.466 136 Y N 1.375 121.702 120.300 0.045 0.000 2.569 136 Y HA -0.024 4.525 4.550 -0.002 0.000 0.293 136 Y C 1.981 177.848 175.900 -0.055 0.000 1.144 136 Y CA 1.526 59.564 58.100 -0.104 0.000 1.321 136 Y CB -0.738 37.713 38.460 -0.016 0.000 0.982 136 Y HN -0.072 nan 8.280 nan 0.000 0.558 137 G N 1.844 110.711 108.800 0.112 0.000 3.337 137 G HA2 0.023 3.982 3.960 -0.002 0.000 0.226 137 G HA3 0.023 3.982 3.960 -0.002 0.000 0.226 137 G C -0.722 174.165 174.900 -0.021 0.000 1.295 137 G CA 0.247 45.392 45.100 0.075 0.000 1.427 137 G HN 0.562 nan 8.290 nan 0.000 0.535 138 N N -2.275 116.317 118.700 -0.180 0.000 4.451 138 N HA 0.048 4.787 4.740 -0.002 0.000 0.195 138 N C -0.658 174.667 175.510 -0.308 0.000 1.087 138 N CA -0.465 52.476 53.050 -0.182 0.000 1.025 138 N CB 0.208 38.662 38.487 -0.056 0.000 1.603 138 N HN -0.027 nan 8.380 nan 0.000 0.631 139 S N -0.318 115.229 115.700 -0.255 0.000 3.877 139 S HA -0.094 4.375 4.470 -0.002 0.000 0.520 139 S C -0.698 173.704 174.600 -0.330 0.000 0.778 139 S CA 0.771 58.817 58.200 -0.257 0.000 1.362 139 S CB -0.881 62.167 63.200 -0.254 0.000 0.850 139 S HN 0.752 nan 8.310 nan 0.000 0.695 140 E N -0.416 119.603 120.200 -0.301 0.000 2.269 140 E HA 0.597 4.946 4.350 -0.002 0.000 0.243 140 E C 0.411 176.872 176.600 -0.231 0.000 1.114 140 E CA -0.635 55.586 56.400 -0.299 0.000 0.896 140 E CB 0.646 30.047 29.700 -0.498 0.000 1.811 140 E HN 0.257 nan 8.360 nan 0.000 0.472 141 Q N -0.213 119.438 119.800 -0.248 0.000 3.011 141 Q HA 0.459 4.798 4.340 -0.002 0.000 0.223 141 Q C 0.136 175.871 176.000 -0.442 0.000 1.127 141 Q CA -0.051 55.565 55.803 -0.311 0.000 0.412 141 Q CB 0.064 28.625 28.738 -0.294 0.000 5.323 141 Q HN 0.490 nan 8.270 nan 0.000 0.286 142 I N 2.378 122.525 120.570 -0.705 0.000 3.539 142 I HA 0.078 4.247 4.170 -0.002 0.000 0.297 142 I C -0.125 175.536 176.117 -0.760 0.000 1.284 142 I CA 0.440 61.342 61.300 -0.665 0.000 1.355 142 I CB -0.411 37.166 38.000 -0.704 0.000 1.144 142 I HN 0.344 nan 8.210 nan 0.000 0.495 143 H N 0.512 119.426 119.070 -0.260 0.000 3.124 143 H HA 0.307 4.862 4.556 -0.002 0.000 0.250 143 H C 0.223 175.043 175.328 -0.846 0.000 1.184 143 H CA -0.380 55.403 56.048 -0.443 0.000 1.013 143 H CB 0.338 29.926 29.762 -0.290 0.000 1.891 143 H HN 0.194 nan 8.280 nan 0.000 0.687 144 R N 3.078 123.354 120.500 -0.373 0.000 2.234 144 R HA 0.210 4.549 4.340 -0.002 0.000 0.324 144 R C -2.469 173.765 176.300 -0.111 0.000 1.054 144 R CA -1.523 54.408 56.100 -0.282 0.000 0.912 144 R CB 0.829 31.012 30.300 -0.195 0.000 1.030 144 R HN 0.129 nan 8.270 nan 0.000 0.455 145 P HA 0.146 nan 4.420 nan 0.000 0.276 145 P C -0.356 176.944 177.300 -0.001 0.000 1.243 145 P CA -0.373 62.834 63.100 0.177 0.000 0.768 145 P CB 0.921 32.848 31.700 0.378 0.000 0.856 146 K N 1.780 122.041 120.400 -0.232 0.000 2.520 146 K HA 0.122 4.441 4.320 -0.002 0.000 0.197 146 K C 1.207 177.780 176.600 -0.045 0.000 1.043 146 K CA 0.802 56.938 56.287 -0.253 0.000 0.944 146 K CB -0.416 31.798 32.500 -0.476 0.000 0.770 146 K HN 0.801 nan 8.250 nan 0.000 0.480 147 G N -1.067 107.810 108.800 0.128 0.000 2.411 147 G HA2 0.428 4.387 3.960 -0.002 0.000 0.295 147 G HA3 0.428 4.387 3.960 -0.002 0.000 0.295 147 G C -1.725 173.569 174.900 0.658 0.000 1.542 147 G CA -0.389 45.051 45.100 0.566 0.000 0.814 147 G HN 0.158 nan 8.290 nan 0.000 0.557 148 V N -1.523 118.754 119.914 0.605 0.000 3.078 148 V HA 0.914 5.033 4.120 -0.002 0.000 0.311 148 V C -0.801 175.460 176.094 0.279 0.000 1.138 148 V CA -1.248 61.296 62.300 0.406 0.000 1.007 148 V CB 1.857 33.847 31.823 0.278 0.000 1.045 148 V HN 0.851 nan 8.190 nan 0.000 0.432 149 I N 3.264 123.932 120.570 0.165 0.000 2.545 149 I HA 0.564 4.733 4.170 -0.002 0.000 0.292 149 I C -1.030 175.089 176.117 0.003 0.000 1.040 149 I CA -0.709 60.648 61.300 0.095 0.000 1.068 149 I CB 2.145 40.233 38.000 0.146 0.000 1.251 149 I HN 0.516 nan 8.210 nan 0.000 0.424 150 L N 5.513 126.685 121.223 -0.085 0.000 2.427 150 L HA 0.441 4.780 4.340 -0.002 0.000 0.264 150 L C -0.998 175.533 176.870 -0.564 0.000 0.989 150 L CA -0.523 54.139 54.840 -0.297 0.000 0.865 150 L CB 1.470 43.327 42.059 -0.336 0.000 1.209 150 L HN 0.591 nan 8.230 nan 0.000 0.430 151 C N 2.691 121.488 119.300 -0.839 0.000 2.482 151 C HA 0.227 4.686 4.460 -0.002 0.000 0.378 151 C C 0.478 174.242 174.990 -2.043 0.000 1.284 151 C CA -0.733 57.229 59.018 -1.760 0.000 1.826 151 C CB -1.469 25.335 27.740 -1.559 0.000 2.473 151 C HN 0.852 nan 8.230 nan 0.000 0.562 152 Y N 2.315 121.731 120.300 -1.472 0.000 3.003 152 Y HA -0.184 4.365 4.550 -0.002 0.000 0.211 152 Y C -2.186 173.161 175.900 -0.922 0.000 1.192 152 Y CA -0.723 56.522 58.100 -1.426 0.000 0.795 152 Y CB -2.070 35.604 38.460 -1.310 0.000 1.172 152 Y HN 0.544 nan 8.280 nan 0.000 0.420 153 P HA 0.331 nan 4.420 nan 0.000 0.277 153 P C -0.246 176.903 177.300 -0.251 0.000 1.271 153 P CA -0.530 62.306 63.100 -0.441 0.000 0.795 153 P CB 2.083 33.520 31.700 -0.439 0.000 1.101 154 V N 1.388 121.225 119.914 -0.127 0.000 2.328 154 V HA 0.128 4.247 4.120 -0.002 0.000 0.278 154 V C 1.448 177.658 176.094 0.193 0.000 1.021 154 V CA 0.063 62.385 62.300 0.036 0.000 0.838 154 V CB 0.417 32.234 31.823 -0.010 0.000 0.999 154 V HN 0.590 nan 8.190 nan 0.000 0.447 155 T N 2.005 116.705 114.554 0.244 0.000 2.937 155 T HA 0.034 4.383 4.350 -0.002 0.000 0.260 155 T C 0.745 175.707 174.700 0.437 0.000 1.051 155 T CA 1.103 63.394 62.100 0.318 0.000 1.141 155 T CB 0.181 69.222 68.868 0.288 0.000 0.879 155 T HN 0.610 nan 8.240 nan 0.000 0.459 156 S N -1.147 114.823 115.700 0.450 0.000 2.552 156 S HA 0.406 4.875 4.470 -0.002 0.000 0.272 156 S C -0.917 173.735 174.600 0.087 0.000 1.150 156 S CA -0.801 57.385 58.200 -0.022 0.000 0.849 156 S CB 0.246 63.217 63.200 -0.381 0.000 1.113 156 S HN 0.278 nan 8.310 nan 0.000 0.458 157 F N 1.938 121.854 119.950 -0.057 0.000 2.772 157 F HA 0.091 4.617 4.527 -0.002 0.000 0.302 157 F C 2.066 177.793 175.800 -0.121 0.000 1.225 157 F CA 0.397 58.359 58.000 -0.064 0.000 1.429 157 F CB -0.063 38.859 39.000 -0.130 0.000 1.104 157 F HN 0.704 nan 8.300 nan 0.000 0.550 158 T N -4.171 110.318 114.554 -0.109 0.000 3.043 158 T HA 0.208 4.557 4.350 -0.002 0.000 0.272 158 T C 0.057 174.617 174.700 -0.233 0.000 0.990 158 T CA -0.158 61.799 62.100 -0.238 0.000 0.897 158 T CB -0.698 67.928 68.868 -0.403 0.000 1.111 158 T HN 0.114 nan 8.240 nan 0.000 0.529 159 F N 2.260 122.334 119.950 0.206 0.000 2.334 159 F HA 0.562 5.088 4.527 -0.001 0.000 0.343 159 F C 1.649 177.588 175.800 0.232 0.000 1.136 159 F CA -0.592 57.548 58.000 0.233 0.000 1.237 159 F CB 0.649 39.826 39.000 0.294 0.000 1.525 159 F HN 0.285 nan 8.300 nan 0.000 0.528 160 G N 1.119 110.105 108.800 0.309 0.000 2.284 160 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.268 160 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.268 160 G C -0.314 174.763 174.900 0.296 0.000 0.980 160 G CA 0.543 45.789 45.100 0.244 0.000 0.631 160 G HN 0.589 nan 8.290 nan 0.000 0.548 161 W N 0.424 121.808 121.300 0.141 0.000 3.138 161 W HA 0.607 5.266 4.660 -0.001 0.000 0.331 161 W C -2.611 173.965 176.519 0.095 0.000 1.166 161 W CA -2.459 54.943 57.345 0.096 0.000 1.212 161 W CB 1.466 30.975 29.460 0.083 0.000 1.399 161 W HN -0.051 nan 8.180 nan 0.000 0.514 162 P HA 0.049 nan 4.420 nan 0.000 0.268 162 P C 0.456 177.441 177.300 -0.524 0.000 1.204 162 P CA 0.666 62.892 63.100 -1.457 0.000 0.768 162 P CB 1.161 32.256 31.700 -1.009 0.000 0.842 163 S N 0.889 116.371 115.700 -0.362 0.000 2.365 163 S HA -0.153 4.316 4.470 -0.002 0.000 0.225 163 S C 0.498 175.044 174.600 -0.090 0.000 1.039 163 S CA 1.593 59.746 58.200 -0.078 0.000 1.033 163 S CB -0.672 62.540 63.200 0.019 0.000 0.887 163 S HN 0.606 nan 8.310 nan 0.000 0.447 164 D N 0.395 120.717 120.400 -0.129 0.000 2.249 164 D HA 0.324 4.963 4.640 -0.002 0.000 0.246 164 D C 1.035 177.269 176.300 -0.110 0.000 1.114 164 D CA -0.141 53.797 54.000 -0.103 0.000 0.854 164 D CB 0.860 41.601 40.800 -0.099 0.000 1.132 164 D HN 0.017 nan 8.370 nan 0.000 0.461 165 L N 0.704 121.879 121.223 -0.080 0.000 2.043 165 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 165 L C 0.640 177.465 176.870 -0.075 0.000 1.075 165 L CA 1.210 56.008 54.840 -0.072 0.000 0.752 165 L CB -0.058 41.970 42.059 -0.053 0.000 0.891 165 L HN 0.183 nan 8.230 nan 0.000 0.432 166 S N -1.540 114.111 115.700 -0.080 0.000 2.653 166 S HA 0.310 4.779 4.470 -0.002 0.000 0.272 166 S C -0.195 174.337 174.600 -0.114 0.000 1.221 166 S CA -0.637 57.511 58.200 -0.087 0.000 1.149 166 S CB 1.016 64.161 63.200 -0.092 0.000 1.029 166 S HN 0.278 nan 8.310 nan 0.000 0.481 167 H N 2.332 121.245 119.070 -0.261 0.000 5.026 167 H HA 0.239 4.794 4.556 -0.002 0.000 0.093 167 H C 0.144 175.299 175.328 -0.287 0.000 1.280 167 H CA 0.085 55.866 56.048 -0.444 0.000 0.638 167 H CB -0.629 28.562 29.762 -0.952 0.000 1.496 167 H HN 0.505 nan 8.280 nan 0.000 0.131 168 F N 1.946 122.110 119.950 0.357 0.000 2.773 168 F HA 0.136 4.661 4.527 -0.002 0.000 0.299 168 F C 0.183 176.058 175.800 0.126 0.000 1.204 168 F CA -0.047 58.071 58.000 0.197 0.000 1.454 168 F CB -1.254 37.697 39.000 -0.081 0.000 1.117 168 F HN -0.011 nan 8.300 nan 0.000 0.590 169 N N 0.849 119.697 118.700 0.246 0.000 2.400 169 N HA 0.058 4.797 4.740 -0.002 0.000 0.267 169 N C -0.657 174.986 175.510 0.222 0.000 1.208 169 N CA 0.125 53.255 53.050 0.134 0.000 0.951 169 N CB -0.186 38.303 38.487 0.004 0.000 1.227 169 N HN 0.025 nan 8.380 nan 0.000 0.488 170 F N 1.867 121.744 119.950 -0.122 0.000 2.942 170 F HA 0.271 4.797 4.527 -0.002 0.000 0.324 170 F C 0.929 176.657 175.800 -0.119 0.000 1.265 170 F CA -0.436 57.496 58.000 -0.114 0.000 1.255 170 F CB -0.745 38.172 39.000 -0.139 0.000 1.048 170 F HN 0.396 nan 8.300 nan 0.000 0.512 171 E N -0.174 120.030 120.200 0.006 0.000 2.886 171 E HA -0.216 4.133 4.350 -0.002 0.000 0.255 171 E C -0.328 176.280 176.600 0.012 0.000 1.343 171 E CA 0.830 57.227 56.400 -0.005 0.000 1.671 171 E CB -0.605 29.094 29.700 -0.001 0.000 2.005 171 E HN -0.010 nan 8.360 nan 0.000 0.564 172 I N 0.551 121.133 120.570 0.020 0.000 8.032 172 I HA -0.228 3.941 4.170 -0.002 0.000 0.126 172 I C 1.204 177.349 176.117 0.047 0.000 1.845 172 I CA 1.348 62.676 61.300 0.047 0.000 2.048 172 I CB -1.532 36.517 38.000 0.082 0.000 3.748 172 I HN 0.614 nan 8.210 nan 0.000 0.173 173 E N 4.735 124.953 120.200 0.031 0.000 2.021 173 E HA -0.166 4.183 4.350 -0.002 0.000 0.200 173 E C 1.135 177.740 176.600 0.007 0.000 1.015 173 E CA 1.924 58.334 56.400 0.016 0.000 0.824 173 E CB -0.111 29.596 29.700 0.011 0.000 0.762 173 E HN 0.821 nan 8.360 nan 0.000 0.454 174 N N 1.941 120.635 118.700 -0.010 0.000 2.328 174 N HA -0.156 4.583 4.740 -0.002 0.000 0.290 174 N C 0.586 176.057 175.510 -0.064 0.000 1.355 174 N CA 0.407 53.425 53.050 -0.053 0.000 1.009 174 N CB 0.367 38.803 38.487 -0.085 0.000 1.426 174 N HN 0.305 nan 8.380 nan 0.000 0.488 175 I N 0.891 121.442 120.570 -0.031 0.000 3.526 175 I HA -0.079 4.090 4.170 -0.002 0.000 0.294 175 I C 1.169 177.246 176.117 -0.067 0.000 1.229 175 I CA 0.098 61.409 61.300 0.019 0.000 1.408 175 I CB 0.255 38.282 38.000 0.045 0.000 1.127 175 I HN 0.290 nan 8.210 nan 0.000 0.439 176 S N 0.937 116.578 115.700 -0.098 0.000 2.442 176 S HA -0.193 4.276 4.470 -0.002 0.000 0.236 176 S C 1.659 176.150 174.600 -0.182 0.000 1.007 176 S CA 1.376 59.500 58.200 -0.126 0.000 0.965 176 S CB -0.213 62.934 63.200 -0.088 0.000 0.773 176 S HN 0.485 nan 8.310 nan 0.000 0.504 177 E N 1.185 121.241 120.200 -0.240 0.000 2.150 177 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 177 E C 0.573 176.860 176.600 -0.523 0.000 0.985 177 E CA 1.124 57.316 56.400 -0.346 0.000 0.814 177 E CB -0.281 29.170 29.700 -0.416 0.000 0.752 177 E HN 0.706 nan 8.360 nan 0.000 0.466 178 Y N 0.039 120.109 120.300 -0.383 0.000 2.547 178 Y HA 0.130 4.679 4.550 -0.002 0.000 0.325 178 Y C 0.088 175.553 175.900 -0.725 0.000 1.165 178 Y CA -0.435 57.269 58.100 -0.659 0.000 1.300 178 Y CB -0.193 37.907 38.460 -0.601 0.000 1.126 178 Y HN -0.020 nan 8.280 nan 0.000 0.513 179 N N 1.325 119.798 118.700 -0.379 0.000 2.707 179 N HA 0.107 4.846 4.740 -0.002 0.000 0.235 179 N C 0.406 175.809 175.510 -0.178 0.000 1.028 179 N CA -0.519 52.385 53.050 -0.243 0.000 0.906 179 N CB 0.227 38.600 38.487 -0.190 0.000 1.131 179 N HN 0.255 nan 8.380 nan 0.000 0.509 180 I N 0.826 121.296 120.570 -0.167 0.000 3.369 180 I HA 0.075 4.244 4.170 -0.002 0.000 0.288 180 I C 1.679 177.887 176.117 0.152 0.000 1.321 180 I CA 0.479 61.740 61.300 -0.065 0.000 1.358 180 I CB -0.825 37.107 38.000 -0.114 0.000 1.038 180 I HN 0.431 nan 8.210 nan 0.000 0.516 181 S N 1.152 116.958 115.700 0.176 0.000 2.345 181 S HA -0.143 4.326 4.470 -0.002 0.000 0.219 181 S C 1.983 176.583 174.600 -0.001 0.000 1.031 181 S CA 1.225 59.532 58.200 0.178 0.000 0.984 181 S CB -0.201 63.163 63.200 0.273 0.000 0.874 181 S HN 0.532 nan 8.310 nan 0.000 0.451 182 E N 1.141 121.350 120.200 0.015 0.000 2.110 182 E HA 0.013 4.362 4.350 -0.002 0.000 0.193 182 E C 1.368 177.953 176.600 -0.025 0.000 0.988 182 E CA 0.963 57.350 56.400 -0.021 0.000 0.804 182 E CB -0.170 29.527 29.700 -0.005 0.000 0.745 182 E HN 0.268 nan 8.360 nan 0.000 0.458 183 K N -0.220 120.194 120.400 0.023 0.000 2.773 183 K HA 0.059 4.378 4.320 -0.002 0.000 0.222 183 K C -0.888 175.739 176.600 0.045 0.000 0.985 183 K CA 0.078 56.418 56.287 0.088 0.000 1.126 183 K CB -0.256 32.389 32.500 0.242 0.000 0.919 183 K HN -0.092 nan 8.250 nan 0.000 0.487 184 V N 0.753 120.619 119.914 -0.081 0.000 2.417 184 V HA 0.400 4.519 4.120 -0.002 0.000 0.291 184 V C 0.253 176.207 176.094 -0.233 0.000 1.024 184 V CA -0.670 61.525 62.300 -0.175 0.000 0.861 184 V CB 1.557 33.150 31.823 -0.385 0.000 0.985 184 V HN 0.409 nan 8.190 nan 0.000 0.436 185 T N 0.546 115.069 114.554 -0.051 0.000 2.742 185 T HA 0.323 4.672 4.350 -0.002 0.000 0.282 185 T C 1.017 175.829 174.700 0.186 0.000 1.025 185 T CA -0.019 62.189 62.100 0.181 0.000 1.020 185 T CB 1.603 70.556 68.868 0.141 0.000 1.317 185 T HN 0.285 nan 8.240 nan 0.000 0.538 186 S N 0.859 116.688 115.700 0.215 0.000 2.419 186 S HA -0.115 4.354 4.470 -0.002 0.000 0.235 186 S C 2.197 176.844 174.600 0.077 0.000 1.019 186 S CA 1.535 59.808 58.200 0.121 0.000 0.982 186 S CB -0.701 62.532 63.200 0.055 0.000 0.789 186 S HN 0.919 nan 8.310 nan 0.000 0.490 187 S N 0.721 116.456 115.700 0.058 0.000 2.453 187 S HA 0.006 4.475 4.470 -0.002 0.000 0.231 187 S C 0.851 175.472 174.600 0.035 0.000 1.005 187 S CA 0.242 58.460 58.200 0.030 0.000 0.949 187 S CB -0.753 62.449 63.200 0.004 0.000 0.774 187 S HN 0.282 nan 8.310 nan 0.000 0.510 188 T N 5.781 120.365 114.554 0.050 0.000 2.866 188 T HA 0.176 4.525 4.350 -0.002 0.000 0.293 188 T C -2.137 172.625 174.700 0.102 0.000 1.005 188 T CA -0.619 61.519 62.100 0.064 0.000 1.162 188 T CB 0.455 69.351 68.868 0.047 0.000 0.968 188 T HN 0.393 nan 8.240 nan 0.000 0.530 189 P HA 0.219 nan 4.420 nan 0.000 0.272 189 P C -2.773 174.684 177.300 0.261 0.000 1.230 189 P CA -1.650 61.552 63.100 0.169 0.000 0.788 189 P CB -0.309 31.491 31.700 0.166 0.000 0.949 190 P HA 0.086 nan 4.420 nan 0.000 0.266 190 P C -0.077 177.626 177.300 0.672 0.000 1.195 190 P CA 0.669 64.058 63.100 0.480 0.000 0.768 190 P CB 0.122 32.083 31.700 0.436 0.000 0.838 191 T N -0.195 114.735 114.554 0.625 0.000 2.896 191 T HA 0.673 5.022 4.350 -0.002 0.000 0.297 191 T C -1.461 173.284 174.700 0.075 0.000 1.108 191 T CA -0.765 61.564 62.100 0.381 0.000 1.004 191 T CB 1.059 70.075 68.868 0.246 0.000 1.159 191 T HN 0.138 nan 8.240 nan 0.000 0.499 192 F N 1.726 121.363 119.950 -0.522 0.000 2.477 192 F HA 0.772 5.297 4.527 -0.002 0.000 0.335 192 F C -1.739 173.909 175.800 -0.253 0.000 1.130 192 F CA -1.238 56.361 58.000 -0.669 0.000 0.948 192 F CB 0.970 39.222 39.000 -1.246 0.000 1.154 192 F HN 0.552 nan 8.300 nan 0.000 0.439 193 I N 7.142 127.464 120.570 -0.413 0.000 2.533 193 I HA 0.404 4.573 4.170 -0.002 0.000 0.290 193 I C -1.348 174.535 176.117 -0.389 0.000 1.056 193 I CA -0.647 60.474 61.300 -0.299 0.000 1.057 193 I CB 1.517 39.379 38.000 -0.231 0.000 1.240 193 I HN 0.590 nan 8.210 nan 0.000 0.423 194 W N 5.379 126.399 121.300 -0.468 0.000 2.962 194 W HA 0.763 5.423 4.660 -0.001 0.000 0.341 194 W C -1.549 174.922 176.519 -0.080 0.000 1.155 194 W CA -0.954 56.128 57.345 -0.439 0.000 1.165 194 W CB 1.174 30.478 29.460 -0.260 0.000 1.435 194 W HN 0.658 nan 8.180 nan 0.000 0.546 195 H N 0.370 119.541 119.070 0.167 0.000 3.121 195 H HA 0.199 4.754 4.556 -0.002 0.000 0.337 195 H C -0.805 174.754 175.328 0.385 0.000 1.198 195 H CA -0.424 55.730 56.048 0.177 0.000 1.274 195 H CB 2.165 32.059 29.762 0.220 0.000 1.954 195 H HN 0.516 nan 8.280 nan 0.000 0.531 196 T N 1.426 116.323 114.554 0.571 0.000 2.761 196 T HA 0.399 4.748 4.350 -0.002 0.000 0.296 196 T C 0.892 175.669 174.700 0.128 0.000 0.934 196 T CA -0.349 61.989 62.100 0.396 0.000 1.091 196 T CB 1.241 70.285 68.868 0.293 0.000 0.896 196 T HN 0.613 nan 8.240 nan 0.000 0.515 197 A N 3.781 126.673 122.820 0.119 0.000 2.900 197 A HA 0.304 4.623 4.320 -0.002 0.000 0.246 197 A C 1.195 178.773 177.584 -0.011 0.000 1.725 197 A CA -0.031 51.996 52.037 -0.017 0.000 1.400 197 A CB -0.879 18.127 19.000 0.011 0.000 0.973 197 A HN 0.992 nan 8.150 nan 0.000 0.635 198 D N -1.303 119.086 120.400 -0.018 0.000 2.649 198 D HA -0.094 4.545 4.640 -0.002 0.000 0.507 198 D C -0.689 175.616 176.300 0.009 0.000 1.091 198 D CA -0.330 53.670 54.000 0.000 0.000 1.076 198 D CB -1.019 39.796 40.800 0.026 0.000 1.647 198 D HN 0.225 nan 8.370 nan 0.000 0.356 199 D N 1.813 122.218 120.400 0.009 0.000 2.426 199 D HA 0.004 4.643 4.640 -0.002 0.000 0.261 199 D C 0.992 177.338 176.300 0.076 0.000 1.245 199 D CA 0.394 54.433 54.000 0.065 0.000 0.917 199 D CB 1.383 42.299 40.800 0.192 0.000 1.123 199 D HN 0.026 nan 8.370 nan 0.000 0.508 200 E N 2.263 122.504 120.200 0.068 0.000 2.299 200 E HA 0.064 4.413 4.350 -0.002 0.000 0.193 200 E C 1.980 178.629 176.600 0.081 0.000 0.998 200 E CA 0.860 57.300 56.400 0.067 0.000 0.851 200 E CB -0.140 29.592 29.700 0.054 0.000 0.795 200 E HN 0.661 nan 8.360 nan 0.000 0.492 201 G N -0.348 108.490 108.800 0.062 0.000 2.408 201 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.217 201 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.217 201 G C 0.171 175.116 174.900 0.074 0.000 1.150 201 G CA 0.880 45.958 45.100 -0.037 0.000 0.776 201 G HN 0.206 nan 8.290 nan 0.000 0.542 202 V N 0.855 120.865 119.914 0.158 0.000 2.610 202 V HA 0.513 4.632 4.120 -0.002 0.000 0.298 202 V C -2.704 173.543 176.094 0.255 0.000 1.067 202 V CA -2.095 60.344 62.300 0.232 0.000 0.894 202 V CB 2.584 34.513 31.823 0.177 0.000 1.015 202 V HN -0.013 nan 8.190 nan 0.000 0.432 203 P HA 0.146 nan 4.420 nan 0.000 0.265 203 P C 0.989 178.275 177.300 -0.024 0.000 1.187 203 P CA -0.047 63.095 63.100 0.070 0.000 0.766 203 P CB 0.475 32.238 31.700 0.105 0.000 0.820 204 I N 1.017 121.381 120.570 -0.342 0.000 2.399 204 I HA -0.261 3.908 4.170 -0.002 0.000 0.254 204 I C 2.035 178.022 176.117 -0.215 0.000 1.146 204 I CA 1.209 62.151 61.300 -0.597 0.000 1.412 204 I CB -1.977 35.669 38.000 -0.589 0.000 1.076 204 I HN 0.298 nan 8.210 nan 0.000 0.432 205 Y N 2.671 122.831 120.300 -0.233 0.000 2.096 205 Y HA -0.395 4.154 4.550 -0.002 0.000 0.278 205 Y C 2.449 178.175 175.900 -0.289 0.000 1.192 205 Y CA 2.117 60.070 58.100 -0.245 0.000 1.143 205 Y CB -0.786 37.559 38.460 -0.191 0.000 0.963 205 Y HN 0.336 nan 8.280 nan 0.000 0.505 206 N N -0.582 118.041 118.700 -0.129 0.000 2.058 206 N HA -0.269 4.470 4.740 -0.002 0.000 0.200 206 N C 1.915 177.310 175.510 -0.192 0.000 1.033 206 N CA 2.373 55.314 53.050 -0.181 0.000 0.880 206 N CB -0.531 38.009 38.487 0.088 0.000 1.069 206 N HN 0.346 nan 8.380 nan 0.000 0.461 207 S N 1.177 116.870 115.700 -0.010 0.000 2.368 207 S HA -0.005 4.464 4.470 -0.002 0.000 0.224 207 S C 2.152 176.744 174.600 -0.014 0.000 1.029 207 S CA 0.415 58.641 58.200 0.044 0.000 0.988 207 S CB -0.253 63.142 63.200 0.325 0.000 0.838 207 S HN 0.213 nan 8.310 nan 0.000 0.462 208 L N 1.609 122.698 121.223 -0.223 0.000 1.944 208 L HA -0.198 4.141 4.340 -0.002 0.000 0.218 208 L C 2.784 179.447 176.870 -0.346 0.000 1.075 208 L CA 1.498 56.134 54.840 -0.341 0.000 0.767 208 L CB -0.396 41.397 42.059 -0.443 0.000 0.890 208 L HN 0.174 nan 8.230 nan 0.000 0.434 209 K N -0.667 119.342 120.400 -0.652 0.000 2.074 209 K HA -0.278 4.041 4.320 -0.002 0.000 0.209 209 K C 2.119 178.500 176.600 -0.365 0.000 1.048 209 K CA 1.825 57.713 56.287 -0.666 0.000 0.926 209 K CB -0.626 31.150 32.500 -1.205 0.000 0.713 209 K HN 0.295 nan 8.250 nan 0.000 0.444 210 Y N 0.872 120.915 120.300 -0.428 0.000 2.128 210 Y HA -0.332 4.217 4.550 -0.002 0.000 0.284 210 Y C 2.590 178.294 175.900 -0.326 0.000 1.154 210 Y CA 1.933 59.849 58.100 -0.307 0.000 1.149 210 Y CB -0.524 37.785 38.460 -0.251 0.000 0.976 210 Y HN 0.132 nan 8.280 nan 0.000 0.505 211 C N 0.177 119.369 119.300 -0.181 0.000 2.413 211 C HA -0.228 4.231 4.460 -0.002 0.000 0.277 211 C C 2.590 177.408 174.990 -0.287 0.000 1.228 211 C CA 1.618 60.401 59.018 -0.392 0.000 1.731 211 C CB -1.337 26.339 27.740 -0.107 0.000 2.042 211 C HN 0.780 nan 8.230 nan 0.000 0.468 212 D N 0.544 120.844 120.400 -0.166 0.000 2.103 212 D HA -0.219 4.420 4.640 -0.002 0.000 0.190 212 D C 1.974 178.187 176.300 -0.145 0.000 0.997 212 D CA 1.497 55.436 54.000 -0.101 0.000 0.833 212 D CB -0.319 40.416 40.800 -0.108 0.000 0.961 212 D HN 0.179 nan 8.370 nan 0.000 0.447 213 R N -0.949 119.406 120.500 -0.242 0.000 2.526 213 R HA 0.195 4.534 4.340 -0.002 0.000 0.223 213 R C 0.737 176.755 176.300 -0.471 0.000 1.250 213 R CA 0.197 56.117 56.100 -0.300 0.000 1.227 213 R CB -0.628 29.490 30.300 -0.303 0.000 1.109 213 R HN 0.401 nan 8.270 nan 0.000 0.499 214 L N -2.273 118.716 121.223 -0.390 0.000 3.066 214 L HA 0.215 4.554 4.340 -0.002 0.000 0.272 214 L C 1.512 178.329 176.870 -0.087 0.000 1.101 214 L CA 0.861 55.453 54.840 -0.415 0.000 1.022 214 L CB 0.022 41.654 42.059 -0.711 0.000 1.600 214 L HN 0.167 nan 8.230 nan 0.000 0.559 215 S N -1.136 114.587 115.700 0.038 0.000 2.388 215 S HA -0.034 4.435 4.470 -0.002 0.000 0.223 215 S C 1.811 176.506 174.600 0.159 0.000 1.034 215 S CA 0.277 58.623 58.200 0.243 0.000 0.963 215 S CB -0.283 63.099 63.200 0.303 0.000 0.827 215 S HN 0.188 nan 8.310 nan 0.000 0.481 216 K N 1.009 121.487 120.400 0.130 0.000 2.281 216 K HA -0.049 4.270 4.320 -0.002 0.000 0.203 216 K C 0.554 177.282 176.600 0.213 0.000 1.046 216 K CA 1.057 57.437 56.287 0.156 0.000 0.938 216 K CB -0.573 32.026 32.500 0.165 0.000 0.737 216 K HN 0.593 nan 8.250 nan 0.000 0.458 217 H N 0.970 120.039 119.070 -0.003 0.000 2.524 217 H HA 0.176 4.731 4.556 -0.002 0.000 0.299 217 H C -0.246 175.100 175.328 0.029 0.000 1.074 217 H CA -0.202 55.847 56.048 0.001 0.000 1.115 217 H CB -0.169 29.578 29.762 -0.024 0.000 1.522 217 H HN 0.114 nan 8.280 nan 0.000 0.543 218 Q N -0.429 119.454 119.800 0.138 0.000 2.416 218 Q HA -0.155 4.184 4.340 -0.002 0.000 0.319 218 Q C -0.640 175.445 176.000 0.141 0.000 1.318 218 Q CA 0.384 56.255 55.803 0.114 0.000 0.915 218 Q CB -1.818 26.958 28.738 0.063 0.000 1.184 218 Q HN 0.187 nan 8.270 nan 0.000 0.444 219 V N 2.055 122.084 119.914 0.193 0.000 2.364 219 V HA 0.270 4.389 4.120 -0.002 0.000 0.272 219 V C -1.279 175.005 176.094 0.317 0.000 1.036 219 V CA -1.415 61.014 62.300 0.216 0.000 0.880 219 V CB 0.967 32.896 31.823 0.177 0.000 0.991 219 V HN 0.162 nan 8.190 nan 0.000 0.460 220 P HA 0.244 nan 4.420 nan 0.000 0.266 220 P C -0.936 176.616 177.300 0.420 0.000 1.215 220 P CA 0.314 63.559 63.100 0.241 0.000 0.763 220 P CB 0.339 32.145 31.700 0.176 0.000 0.806 221 F N -0.088 119.993 119.950 0.218 0.000 2.745 221 F HA 0.728 5.254 4.527 -0.002 0.000 0.316 221 F C -1.595 174.293 175.800 0.147 0.000 1.155 221 F CA -1.359 56.789 58.000 0.246 0.000 0.937 221 F CB 1.743 40.822 39.000 0.132 0.000 1.361 221 F HN 0.282 nan 8.300 nan 0.000 0.472 222 E N 1.191 121.484 120.200 0.155 0.000 2.314 222 E HA 0.757 5.106 4.350 -0.002 0.000 0.272 222 E C -1.852 174.526 176.600 -0.369 0.000 0.884 222 E CA -1.185 55.089 56.400 -0.210 0.000 0.753 222 E CB 2.312 31.989 29.700 -0.038 0.000 1.213 222 E HN 1.111 nan 8.360 nan 0.000 0.432 223 A N 3.686 126.154 122.820 -0.586 0.000 2.454 223 A HA 0.704 5.023 4.320 -0.002 0.000 0.302 223 A C -1.547 175.311 177.584 -1.209 0.000 1.079 223 A CA -0.615 50.970 52.037 -0.754 0.000 0.731 223 A CB 1.407 20.234 19.000 -0.290 0.000 1.299 223 A HN 0.674 nan 8.150 nan 0.000 0.413 224 H N 0.192 118.676 119.070 -0.978 0.000 2.865 224 H HA 0.488 5.043 4.556 -0.001 0.000 0.362 224 H C -1.939 172.710 175.328 -1.131 0.000 1.114 224 H CA -0.380 55.177 56.048 -0.818 0.000 1.208 224 H CB 1.581 31.046 29.762 -0.494 0.000 1.727 224 H HN 0.555 nan 8.280 nan 0.000 0.534 225 F N 2.900 122.713 119.950 -0.228 0.000 2.553 225 F HA 0.295 4.821 4.527 -0.002 0.000 0.335 225 F C -0.409 175.286 175.800 -0.176 0.000 1.148 225 F CA -0.810 57.078 58.000 -0.186 0.000 0.963 225 F CB 0.997 39.960 39.000 -0.062 0.000 1.217 225 F HN 0.262 nan 8.300 nan 0.000 0.441 226 F N 1.600 121.783 119.950 0.388 0.000 2.389 226 F HA 0.224 4.751 4.527 -0.001 0.000 0.337 226 F C 1.656 177.578 175.800 0.204 0.000 1.112 226 F CA -0.559 57.605 58.000 0.273 0.000 1.192 226 F CB 0.669 39.829 39.000 0.267 0.000 1.185 226 F HN 0.575 nan 8.300 nan 0.000 0.552 227 E N 0.684 121.092 120.200 0.346 0.000 2.013 227 E HA -0.188 4.161 4.350 -0.002 0.000 0.202 227 E C 0.441 177.142 176.600 0.169 0.000 1.018 227 E CA 1.499 58.022 56.400 0.206 0.000 0.834 227 E CB 0.080 29.877 29.700 0.162 0.000 0.770 227 E HN 0.497 nan 8.360 nan 0.000 0.459 228 S N -1.930 113.867 115.700 0.162 0.000 2.709 228 S HA 0.697 5.166 4.470 -0.002 0.000 0.302 228 S C -1.039 173.623 174.600 0.103 0.000 1.127 228 S CA -0.077 58.187 58.200 0.108 0.000 0.905 228 S CB 2.059 65.298 63.200 0.065 0.000 1.151 228 S HN 0.516 nan 8.310 nan 0.000 0.510 229 G N 2.547 111.372 108.800 0.042 0.000 2.350 229 G HA2 0.208 4.167 3.960 -0.002 0.000 0.274 229 G HA3 0.208 4.167 3.960 -0.002 0.000 0.274 229 G C -3.522 171.320 174.900 -0.097 0.000 1.621 229 G CA -0.756 44.330 45.100 -0.023 0.000 0.935 229 G HN 0.533 nan 8.290 nan 0.000 0.694 230 P HA 0.112 nan 4.420 nan 0.000 0.272 230 P C -0.197 176.897 177.300 -0.343 0.000 1.240 230 P CA -0.242 62.683 63.100 -0.292 0.000 0.791 230 P CB 0.680 32.066 31.700 -0.523 0.000 0.978 231 H N 0.557 119.447 119.070 -0.301 0.000 2.815 231 H HA 0.136 4.691 4.556 -0.002 0.000 0.350 231 H C 1.389 176.466 175.328 -0.418 0.000 1.080 231 H CA 1.824 57.633 56.048 -0.398 0.000 1.433 231 H CB -0.047 29.589 29.762 -0.210 0.000 1.432 231 H HN 0.823 nan 8.280 nan 0.000 0.592 232 G N 3.696 111.835 108.800 -1.102 0.000 2.141 232 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.242 232 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.242 232 G C 1.279 176.052 174.900 -0.212 0.000 0.982 232 G CA 0.560 45.385 45.100 -0.458 0.000 0.662 232 G HN 0.686 nan 8.290 nan 0.000 0.527 233 V N 0.103 119.758 119.914 -0.430 0.000 2.511 233 V HA -0.076 4.043 4.120 -0.002 0.000 0.257 233 V C 2.233 178.485 176.094 0.263 0.000 1.088 233 V CA 3.283 65.538 62.300 -0.075 0.000 1.098 233 V CB -0.365 31.444 31.823 -0.024 0.000 0.674 233 V HN 2.317 nan 8.190 nan 0.000 0.470 234 S N -1.332 114.646 115.700 0.463 0.000 4.112 234 S HA -0.365 4.104 4.470 -0.002 0.000 0.602 234 S C 0.883 175.943 174.600 0.767 0.000 1.939 234 S CA 2.062 60.622 58.200 0.600 0.000 4.230 234 S CB -1.657 61.768 63.200 0.374 0.000 0.245 234 S HN 0.576 nan 8.310 nan 0.000 0.530 235 L N 2.314 123.823 121.223 0.478 0.000 2.492 235 L HA 0.370 4.709 4.340 -0.002 0.000 0.223 235 L C 1.930 178.950 176.870 0.250 0.000 1.132 235 L CA 0.876 55.916 54.840 0.333 0.000 0.850 235 L CB -0.491 41.641 42.059 0.121 0.000 0.966 235 L HN 1.186 nan 8.230 nan 0.000 0.454 236 A N -0.137 122.807 122.820 0.208 0.000 2.945 236 A HA -0.295 4.024 4.320 -0.002 0.000 0.263 236 A C 0.423 177.965 177.584 -0.070 0.000 1.293 236 A CA 1.155 53.243 52.037 0.085 0.000 0.944 236 A CB -2.462 16.582 19.000 0.073 0.000 1.093 236 A HN 0.622 nan 8.150 nan 0.000 0.786 237 N N -1.492 117.130 118.700 -0.130 0.000 2.477 237 N HA 0.457 5.196 4.740 -0.002 0.000 0.284 237 N C 1.216 176.644 175.510 -0.137 0.000 1.182 237 N CA -0.364 52.517 53.050 -0.282 0.000 0.949 237 N CB 0.600 38.843 38.487 -0.406 0.000 1.204 237 N HN 0.473 nan 8.380 nan 0.000 0.526 238 R N -0.224 120.189 120.500 -0.146 0.000 2.377 238 R HA -0.016 4.323 4.340 -0.002 0.000 0.207 238 R C 0.645 176.904 176.300 -0.068 0.000 1.075 238 R CA 1.037 57.085 56.100 -0.086 0.000 1.035 238 R CB -0.384 29.863 30.300 -0.087 0.000 0.857 238 R HN 0.381 nan 8.270 nan 0.000 0.475 239 T N 0.140 114.648 114.554 -0.077 0.000 3.031 239 T HA -0.028 4.321 4.350 -0.002 0.000 0.254 239 T C 0.759 175.450 174.700 -0.014 0.000 1.060 239 T CA 1.270 63.339 62.100 -0.052 0.000 1.135 239 T CB 0.370 69.198 68.868 -0.067 0.000 0.896 239 T HN 0.540 nan 8.240 nan 0.000 0.472 240 T N 0.175 114.736 114.554 0.010 0.000 3.241 240 T HA 0.785 5.134 4.350 -0.002 0.000 0.387 240 T C -0.674 174.087 174.700 0.102 0.000 1.451 240 T CA -0.743 61.397 62.100 0.066 0.000 1.363 240 T CB 0.666 69.605 68.868 0.118 0.000 1.074 240 T HN 0.263 nan 8.240 nan 0.000 0.598 241 A N 4.043 126.907 122.820 0.073 0.000 2.540 241 A HA 0.631 4.950 4.320 -0.002 0.000 0.315 241 A C -2.245 175.335 177.584 -0.006 0.000 1.037 241 A CA -1.057 51.046 52.037 0.110 0.000 0.940 241 A CB 0.793 19.874 19.000 0.136 0.000 1.262 241 A HN 0.398 nan 8.150 nan 0.000 0.377 242 P HA -0.036 nan 4.420 nan 0.000 0.213 242 P C 0.944 178.162 177.300 -0.136 0.000 1.170 242 P CA 1.917 64.901 63.100 -0.194 0.000 0.889 242 P CB 0.116 31.591 31.700 -0.375 0.000 0.782 243 S N -1.157 114.457 115.700 -0.144 0.000 2.713 243 S HA 0.252 4.721 4.470 -0.002 0.000 0.296 243 S C 1.015 175.640 174.600 0.041 0.000 1.114 243 S CA -0.621 57.556 58.200 -0.040 0.000 0.997 243 S CB 0.673 63.856 63.200 -0.029 0.000 1.249 243 S HN -0.122 nan 8.310 nan 0.000 0.534 244 D N 0.813 121.242 120.400 0.048 0.000 2.149 244 D HA 0.057 4.696 4.640 -0.002 0.000 0.201 244 D C 2.123 178.475 176.300 0.086 0.000 0.972 244 D CA 1.413 55.443 54.000 0.050 0.000 0.835 244 D CB -0.680 40.137 40.800 0.028 0.000 0.966 244 D HN 0.641 nan 8.370 nan 0.000 0.476 245 A N 0.223 123.121 122.820 0.130 0.000 2.019 245 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 245 A C 1.606 179.280 177.584 0.150 0.000 1.164 245 A CA 0.940 53.059 52.037 0.136 0.000 0.644 245 A CB -0.925 18.173 19.000 0.163 0.000 0.805 245 A HN 0.310 nan 8.150 nan 0.000 0.449 246 Y N -2.235 118.067 120.300 0.002 0.000 2.471 246 Y HA 0.124 4.673 4.550 -0.002 0.000 0.286 246 Y C 0.934 176.834 175.900 -0.001 0.000 1.188 246 Y CA -0.219 57.885 58.100 0.007 0.000 1.286 246 Y CB 0.284 38.748 38.460 0.008 0.000 1.072 246 Y HN 0.306 nan 8.280 nan 0.000 0.517 247 C N 2.553 121.912 119.300 0.098 0.000 2.317 247 C HA 0.555 5.014 4.460 -0.002 0.000 0.306 247 C C -0.596 174.384 174.990 -0.017 0.000 1.087 247 C CA -0.940 58.091 59.018 0.022 0.000 1.529 247 C CB -1.713 26.028 27.740 0.002 0.000 1.880 247 C HN 0.246 nan 8.230 nan 0.000 0.417 248 L N 8.660 129.861 121.223 -0.036 0.000 2.316 248 L HA 0.427 4.766 4.340 -0.002 0.000 0.280 248 L C -1.280 175.534 176.870 -0.094 0.000 1.006 248 L CA -1.462 53.340 54.840 -0.062 0.000 0.836 248 L CB 2.131 44.149 42.059 -0.068 0.000 1.221 248 L HN 0.431 nan 8.230 nan 0.000 0.418 249 P HA -0.165 nan 4.420 nan 0.000 0.216 249 P C 1.559 178.777 177.300 -0.137 0.000 1.153 249 P CA 1.066 64.106 63.100 -0.100 0.000 0.844 249 P CB 0.478 32.128 31.700 -0.083 0.000 0.787 250 S N -0.512 115.099 115.700 -0.147 0.000 2.382 250 S HA -0.092 4.377 4.470 -0.002 0.000 0.228 250 S C 2.001 176.326 174.600 -0.458 0.000 1.027 250 S CA 1.371 59.456 58.200 -0.192 0.000 0.991 250 S CB -1.003 62.145 63.200 -0.087 0.000 0.823 250 S HN -0.089 nan 8.310 nan 0.000 0.469 251 V N 1.226 120.804 119.914 -0.560 0.000 2.453 251 V HA -0.075 4.044 4.120 -0.002 0.000 0.247 251 V C 2.308 178.015 176.094 -0.645 0.000 1.048 251 V CA 2.041 63.736 62.300 -1.009 0.000 1.049 251 V CB -1.057 30.480 31.823 -0.476 0.000 0.672 251 V HN 0.712 nan 8.190 nan 0.000 0.457 252 H N 1.094 119.882 119.070 -0.471 0.000 2.492 252 H HA -0.143 4.412 4.556 -0.002 0.000 0.296 252 H C 2.282 177.175 175.328 -0.725 0.000 1.095 252 H CA 1.583 57.340 56.048 -0.485 0.000 1.281 252 H CB -0.191 29.350 29.762 -0.368 0.000 1.374 252 H HN 0.315 nan 8.280 nan 0.000 0.545 253 R N 0.020 120.007 120.500 -0.854 0.000 2.200 253 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 253 R C 2.292 177.695 176.300 -1.495 0.000 1.127 253 R CA 1.322 56.676 56.100 -1.243 0.000 0.989 253 R CB -0.538 29.025 30.300 -1.228 0.000 0.869 253 R HN 0.678 nan 8.270 nan 0.000 0.459 254 W N 0.230 120.895 121.300 -1.057 0.000 2.338 254 W HA -0.164 4.495 4.660 -0.002 0.000 0.304 254 W C 1.474 177.617 176.519 -0.626 0.000 1.212 254 W CA 0.838 57.714 57.345 -0.781 0.000 1.264 254 W CB -1.111 27.702 29.460 -1.079 0.000 1.142 254 W HN -0.043 nan 8.180 nan 0.000 0.512 255 V N 1.469 120.164 119.914 -2.031 0.000 2.688 255 V HA -0.269 3.850 4.120 -0.002 0.000 0.256 255 V C 2.675 178.146 176.094 -1.038 0.000 1.084 255 V CA 2.772 63.892 62.300 -1.966 0.000 1.103 255 V CB -0.560 30.141 31.823 -1.868 0.000 0.688 255 V HN 0.353 nan 8.190 nan 0.000 0.480 256 S N -1.584 113.578 115.700 -0.896 0.000 2.371 256 S HA -0.101 4.368 4.470 -0.002 0.000 0.221 256 S C 1.518 176.059 174.600 -0.098 0.000 1.036 256 S CA 1.156 59.047 58.200 -0.516 0.000 0.965 256 S CB -0.381 62.465 63.200 -0.590 0.000 0.845 256 S HN 0.797 nan 8.310 nan 0.000 0.475 257 W N 1.681 122.861 121.300 -0.200 0.000 2.317 257 W HA -0.204 4.455 4.660 -0.002 0.000 0.318 257 W C 2.767 179.208 176.519 -0.130 0.000 1.227 257 W CA 0.395 57.735 57.345 -0.009 0.000 1.269 257 W CB -0.520 29.037 29.460 0.161 0.000 1.155 257 W HN 0.362 nan 8.180 nan 0.000 0.484 258 A N 0.440 123.142 122.820 -0.196 0.000 1.917 258 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 258 A C 1.942 179.427 177.584 -0.166 0.000 1.182 258 A CA 2.424 54.070 52.037 -0.652 0.000 0.633 258 A CB -1.198 17.581 19.000 -0.368 0.000 0.819 258 A HN 0.249 nan 8.150 nan 0.000 0.448 259 S N 0.232 115.844 115.700 -0.146 0.000 2.359 259 S HA -0.207 4.262 4.470 -0.002 0.000 0.223 259 S C 1.648 176.289 174.600 0.068 0.000 1.039 259 S CA 1.783 59.958 58.200 -0.042 0.000 1.042 259 S CB -0.604 62.535 63.200 -0.102 0.000 0.915 259 S HN 0.682 nan 8.310 nan 0.000 0.439 260 D N 0.025 120.484 120.400 0.097 0.000 2.104 260 D HA -0.125 4.514 4.640 -0.002 0.000 0.194 260 D C 1.360 177.765 176.300 0.174 0.000 0.994 260 D CA 0.953 55.033 54.000 0.132 0.000 0.830 260 D CB -0.312 40.585 40.800 0.162 0.000 0.959 260 D HN 0.548 nan 8.370 nan 0.000 0.452 261 W N 1.323 122.630 121.300 0.013 0.000 2.315 261 W HA -0.214 4.445 4.660 -0.002 0.000 0.323 261 W C 1.946 178.474 176.519 0.015 0.000 1.233 261 W CA 1.504 58.876 57.345 0.045 0.000 1.267 261 W CB -0.663 28.810 29.460 0.023 0.000 1.160 261 W HN -0.048 nan 8.180 nan 0.000 0.474 262 L N 0.504 121.830 121.223 0.172 0.000 1.963 262 L HA -0.340 3.999 4.340 -0.002 0.000 0.220 262 L C 2.611 179.387 176.870 -0.156 0.000 1.076 262 L CA 2.314 57.059 54.840 -0.158 0.000 0.772 262 L CB -1.174 40.811 42.059 -0.124 0.000 0.892 262 L HN 0.077 nan 8.230 nan 0.000 0.435 263 E N -0.645 119.566 120.200 0.018 0.000 2.171 263 E HA -0.292 4.057 4.350 -0.002 0.000 0.197 263 E C 2.276 178.863 176.600 -0.022 0.000 0.997 263 E CA 1.086 57.504 56.400 0.030 0.000 0.810 263 E CB -0.182 29.554 29.700 0.060 0.000 0.738 263 E HN 0.331 nan 8.360 nan 0.000 0.467 264 R N 0.607 121.070 120.500 -0.061 0.000 2.096 264 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 264 R C 2.277 178.500 176.300 -0.129 0.000 1.127 264 R CA 1.205 57.257 56.100 -0.079 0.000 0.968 264 R CB 0.154 30.408 30.300 -0.076 0.000 0.861 264 R HN 0.143 nan 8.270 nan 0.000 0.440 265 Q N 0.078 119.735 119.800 -0.238 0.000 2.083 265 Q HA -0.127 4.212 4.340 -0.002 0.000 0.198 265 Q C 2.152 178.162 176.000 0.017 0.000 0.969 265 Q CA 1.028 56.729 55.803 -0.170 0.000 0.838 265 Q CB -0.140 28.434 28.738 -0.272 0.000 0.900 265 Q HN 0.292 nan 8.270 nan 0.000 0.436 266 I N 1.270 121.884 120.570 0.074 0.000 2.127 266 I HA -0.284 3.885 4.170 -0.002 0.000 0.241 266 I C 2.348 178.507 176.117 0.071 0.000 1.075 266 I CA 1.387 62.770 61.300 0.138 0.000 1.334 266 I CB -0.453 37.625 38.000 0.130 0.000 1.040 266 I HN 0.037 nan 8.210 nan 0.000 0.405 267 K N 0.791 121.212 120.400 0.035 0.000 2.113 267 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 267 K C 0.606 177.216 176.600 0.017 0.000 1.047 267 K CA 1.355 57.656 56.287 0.023 0.000 0.928 267 K CB -0.449 32.058 32.500 0.011 0.000 0.716 267 K HN 0.331 nan 8.250 nan 0.000 0.446 268 N N 0.327 119.032 118.700 0.008 0.000 3.259 268 N HA 0.099 4.838 4.740 -0.002 0.000 0.308 268 N C -0.173 175.347 175.510 0.016 0.000 1.334 268 N CA -0.107 52.946 53.050 0.005 0.000 1.202 268 N CB 0.453 38.934 38.487 -0.009 0.000 1.485 268 N HN 0.028 nan 8.380 nan 0.000 0.549 269 L N -0.546 120.691 121.223 0.023 0.000 2.783 269 L HA 0.303 4.642 4.340 -0.002 0.000 0.174 269 L C 1.185 178.062 176.870 0.013 0.000 1.235 269 L CA 0.495 55.349 54.840 0.024 0.000 0.862 269 L CB -0.475 41.608 42.059 0.040 0.000 1.249 269 L HN 0.295 nan 8.230 nan 0.000 0.518 270 E N 0.000 120.208 120.200 0.013 0.000 2.725 270 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 270 E CA 0.000 56.404 56.400 0.006 0.000 0.976 270 E CB 0.000 29.703 29.700 0.005 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440