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 3tim_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VRGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.014 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 K N 1.145 121.540 120.400 -0.007 0.000 2.259 3 K HA 0.698 5.019 4.320 0.001 0.000 0.249 3 K C -2.683 173.938 176.600 0.035 0.000 0.942 3 K CA -1.891 54.392 56.287 -0.006 0.000 0.816 3 K CB 1.413 33.889 32.500 -0.040 0.000 1.155 3 K HN 0.509 nan 8.250 nan 0.000 0.428 4 P HA 0.025 nan 4.420 nan 0.000 0.286 4 P C -0.788 176.569 177.300 0.096 0.000 1.293 4 P CA -0.595 62.546 63.100 0.067 0.000 0.770 4 P CB 0.379 32.121 31.700 0.070 0.000 1.206 5 Q N 0.741 120.599 119.800 0.096 0.000 2.289 5 Q HA 0.119 4.460 4.340 0.001 0.000 0.273 5 Q C -2.030 174.040 176.000 0.117 0.000 1.029 5 Q CA -1.392 54.474 55.803 0.105 0.000 0.896 5 Q CB 0.059 28.850 28.738 0.089 0.000 1.182 5 Q HN 0.208 nan 8.270 nan 0.000 0.385 6 P HA 0.226 nan 4.420 nan 0.000 0.274 6 P C -0.715 176.620 177.300 0.059 0.000 1.256 6 P CA -0.023 63.157 63.100 0.134 0.000 0.795 6 P CB 0.749 32.541 31.700 0.153 0.000 1.038 7 I N -0.147 120.450 120.570 0.046 0.000 2.512 7 I HA 0.457 4.627 4.170 0.001 0.000 0.287 7 I C -0.504 175.612 176.117 -0.003 0.000 1.069 7 I CA -0.958 60.340 61.300 -0.003 0.000 1.056 7 I CB 2.003 40.034 38.000 0.053 0.000 1.229 7 I HN 0.255 nan 8.210 nan 0.000 0.429 8 A N 5.439 128.213 122.820 -0.077 0.000 2.267 8 A HA 0.875 5.196 4.320 0.001 0.000 0.315 8 A C -0.342 177.279 177.584 0.063 0.000 1.297 8 A CA -0.397 51.623 52.037 -0.028 0.000 0.865 8 A CB 0.836 19.692 19.000 -0.239 0.000 1.165 8 A HN 0.772 nan 8.150 nan 0.000 0.513 9 A N 1.973 124.901 122.820 0.180 0.000 2.355 9 A HA 0.807 5.127 4.320 0.001 0.000 0.317 9 A C 0.029 177.635 177.584 0.037 0.000 1.094 9 A CA -0.028 52.039 52.037 0.050 0.000 0.764 9 A CB 1.243 20.228 19.000 -0.025 0.000 1.230 9 A HN 2.006 nan 8.150 nan 0.000 0.448 10 A N 2.484 125.112 122.820 -0.321 0.000 2.273 10 A HA 0.563 4.884 4.320 0.001 0.000 0.320 10 A C -0.237 177.044 177.584 -0.505 0.000 1.358 10 A CA -0.580 51.103 52.037 -0.590 0.000 0.910 10 A CB -0.151 18.175 19.000 -1.122 0.000 1.159 10 A HN 0.765 nan 8.150 nan 0.000 0.526 11 N N 2.876 121.421 118.700 -0.258 0.000 2.500 11 N HA 0.152 4.893 4.740 0.001 0.000 0.236 11 N C 0.030 175.507 175.510 -0.055 0.000 1.022 11 N CA -0.621 52.315 53.050 -0.191 0.000 0.935 11 N CB 0.178 38.584 38.487 -0.135 0.000 1.147 11 N HN 0.665 nan 8.380 nan 0.000 0.512 12 W N 3.669 124.906 121.300 -0.105 0.000 3.077 12 W HA 0.140 4.800 4.660 0.000 0.000 0.245 12 W C 0.905 177.378 176.519 -0.076 0.000 1.316 12 W CA -0.286 57.013 57.345 -0.077 0.000 1.537 12 W CB -0.639 28.793 29.460 -0.048 0.000 1.131 12 W HN 0.551 nan 8.180 nan 0.000 0.695 13 K N -0.865 119.575 120.400 0.066 0.000 2.086 13 K HA -0.354 3.966 4.320 0.001 0.000 0.169 13 K C 0.333 176.948 176.600 0.026 0.000 1.526 13 K CA 1.407 57.686 56.287 -0.013 0.000 0.602 13 K CB -1.637 30.856 32.500 -0.012 0.000 0.605 13 K HN 0.066 nan 8.250 nan 0.000 0.921 14 C N 3.550 122.862 119.300 0.020 0.000 2.203 14 C HA 0.399 4.859 4.460 0.001 0.000 0.413 14 C C -0.777 174.235 174.990 0.037 0.000 1.054 14 C CA -0.289 58.740 59.018 0.019 0.000 1.496 14 C CB -1.997 25.753 27.740 0.017 0.000 1.573 14 C HN 0.428 nan 8.230 nan 0.000 0.498 15 N N 1.804 120.540 118.700 0.059 0.000 2.823 15 N HA 0.689 5.429 4.740 0.001 0.000 0.251 15 N C -0.562 174.962 175.510 0.024 0.000 1.392 15 N CA 0.574 53.642 53.050 0.029 0.000 0.864 15 N CB 1.928 40.415 38.487 -0.000 0.000 1.481 15 N HN 0.975 nan 8.380 nan 0.000 0.508 16 G N 0.022 108.789 108.800 -0.056 0.000 2.539 16 G HA2 0.147 4.107 3.960 0.001 0.000 0.686 16 G HA3 0.147 4.107 3.960 0.001 0.000 0.686 16 G C -1.109 173.733 174.900 -0.097 0.000 1.258 16 G CA -0.271 44.729 45.100 -0.166 0.000 0.846 16 G HN 0.940 nan 8.290 nan 0.000 0.647 17 S N -0.502 115.061 115.700 -0.229 0.000 2.667 17 S HA 0.673 5.143 4.470 0.001 0.000 0.292 17 S C 0.933 175.353 174.600 -0.300 0.000 1.126 17 S CA -0.028 58.067 58.200 -0.176 0.000 0.881 17 S CB 2.116 65.249 63.200 -0.111 0.000 1.132 17 S HN 0.869 nan 8.310 nan 0.000 0.492 18 Q N 0.301 119.981 119.800 -0.200 0.000 2.077 18 Q HA -0.239 4.102 4.340 0.001 0.000 0.206 18 Q C 1.823 177.711 176.000 -0.185 0.000 0.989 18 Q CA 2.259 57.947 55.803 -0.191 0.000 0.853 18 Q CB -0.437 28.252 28.738 -0.081 0.000 0.907 18 Q HN 0.712 nan 8.270 nan 0.000 0.418 19 Q N 0.374 120.084 119.800 -0.150 0.000 1.895 19 Q HA -0.208 4.132 4.340 0.001 0.000 0.217 19 Q C 2.259 178.147 176.000 -0.186 0.000 1.003 19 Q CA 2.025 57.745 55.803 -0.139 0.000 0.871 19 Q CB -0.893 27.779 28.738 -0.110 0.000 0.941 19 Q HN 0.463 nan 8.270 nan 0.000 0.421 20 S N 0.742 116.317 115.700 -0.209 0.000 2.380 20 S HA -0.208 4.262 4.470 0.001 0.000 0.229 20 S C 1.962 176.349 174.600 -0.354 0.000 1.043 20 S CA 1.510 59.556 58.200 -0.257 0.000 1.038 20 S CB -0.743 62.305 63.200 -0.254 0.000 0.872 20 S HN 0.329 nan 8.310 nan 0.000 0.456 21 L N 1.091 122.063 121.223 -0.419 0.000 2.056 21 L HA -0.083 4.257 4.340 0.001 0.000 0.207 21 L C 3.025 179.695 176.870 -0.333 0.000 1.078 21 L CA 1.451 55.983 54.840 -0.513 0.000 0.749 21 L CB -1.127 40.587 42.059 -0.576 0.000 0.901 21 L HN 0.379 nan 8.230 nan 0.000 0.433 22 S N 0.208 115.764 115.700 -0.240 0.000 2.365 22 S HA -0.251 4.219 4.470 0.001 0.000 0.221 22 S C 1.751 176.240 174.600 -0.185 0.000 1.037 22 S CA 1.884 59.984 58.200 -0.166 0.000 1.060 22 S CB -0.360 62.763 63.200 -0.129 0.000 0.974 22 S HN 0.481 nan 8.310 nan 0.000 0.427 23 E N 1.210 121.294 120.200 -0.194 0.000 2.033 23 E HA -0.186 4.165 4.350 0.001 0.000 0.199 23 E C 2.165 178.603 176.600 -0.269 0.000 1.011 23 E CA 1.248 57.533 56.400 -0.191 0.000 0.815 23 E CB -0.480 29.120 29.700 -0.166 0.000 0.755 23 E HN 0.316 nan 8.360 nan 0.000 0.451 24 L N 0.751 121.755 121.223 -0.364 0.000 1.963 24 L HA -0.288 4.053 4.340 0.001 0.000 0.220 24 L C 2.618 178.987 176.870 -0.836 0.000 1.076 24 L CA 1.496 55.975 54.840 -0.601 0.000 0.772 24 L CB -0.448 41.257 42.059 -0.590 0.000 0.892 24 L HN 0.225 nan 8.230 nan 0.000 0.435 25 I N -0.329 119.926 120.570 -0.524 0.000 2.143 25 I HA -0.418 3.753 4.170 0.001 0.000 0.245 25 I C 2.203 178.166 176.117 -0.257 0.000 1.068 25 I CA 1.632 62.742 61.300 -0.316 0.000 1.326 25 I CB -0.548 37.394 38.000 -0.097 0.000 1.028 25 I HN 0.390 nan 8.210 nan 0.000 0.412 26 D N 0.593 120.870 120.400 -0.205 0.000 2.106 26 D HA -0.213 4.427 4.640 0.001 0.000 0.191 26 D C 2.027 178.266 176.300 -0.101 0.000 0.997 26 D CA 1.424 55.348 54.000 -0.125 0.000 0.834 26 D CB -0.418 40.319 40.800 -0.104 0.000 0.956 26 D HN 0.238 nan 8.370 nan 0.000 0.448 27 L N 0.441 121.574 121.223 -0.149 0.000 2.012 27 L HA -0.202 4.139 4.340 0.001 0.000 0.210 27 L C 2.156 179.063 176.870 0.062 0.000 1.073 27 L CA 1.667 56.471 54.840 -0.059 0.000 0.748 27 L CB -0.816 41.179 42.059 -0.107 0.000 0.891 27 L HN -0.123 nan 8.230 nan 0.000 0.431 28 F N 0.455 120.367 119.950 -0.062 0.000 2.095 28 F HA -0.196 4.331 4.527 0.000 0.000 0.298 28 F C 2.486 178.151 175.800 -0.224 0.000 1.104 28 F CA 1.171 59.046 58.000 -0.208 0.000 1.232 28 F CB -1.881 36.818 39.000 -0.501 0.000 0.987 28 F HN 0.246 nan 8.300 nan 0.000 0.475 29 N N -0.068 118.625 118.700 -0.010 0.000 2.192 29 N HA -0.141 4.600 4.740 0.001 0.000 0.188 29 N C 1.323 176.890 175.510 0.096 0.000 1.013 29 N CA 1.372 54.440 53.050 0.029 0.000 0.863 29 N CB -0.466 38.013 38.487 -0.014 0.000 0.990 29 N HN 0.138 nan 8.380 nan 0.000 0.430 30 S N -0.604 115.149 115.700 0.088 0.000 2.574 30 S HA 0.151 4.622 4.470 0.001 0.000 0.242 30 S C 0.148 174.820 174.600 0.121 0.000 0.982 30 S CA -0.214 58.034 58.200 0.080 0.000 0.977 30 S CB 0.648 63.874 63.200 0.043 0.000 0.814 30 S HN 0.069 nan 8.310 nan 0.000 0.464 31 T N 3.271 117.946 114.554 0.200 0.000 2.756 31 T HA 0.236 4.587 4.350 0.001 0.000 0.290 31 T C 0.159 175.007 174.700 0.247 0.000 0.985 31 T CA -0.470 61.755 62.100 0.208 0.000 0.955 31 T CB 0.983 69.990 68.868 0.231 0.000 0.930 31 T HN 0.274 nan 8.240 nan 0.000 0.451 32 S N 4.595 120.391 115.700 0.160 0.000 2.498 32 S HA 0.334 4.804 4.470 0.001 0.000 0.314 32 S C 0.113 174.810 174.600 0.161 0.000 1.141 32 S CA -0.712 57.577 58.200 0.148 0.000 1.087 32 S CB -0.849 62.399 63.200 0.081 0.000 1.178 32 S HN 0.574 nan 8.310 nan 0.000 0.533 33 I N 3.719 124.428 120.570 0.231 0.000 2.322 33 I HA 0.238 4.408 4.170 0.001 0.000 0.292 33 I C 0.708 176.875 176.117 0.083 0.000 1.060 33 I CA -0.405 60.968 61.300 0.123 0.000 1.309 33 I CB 0.468 38.487 38.000 0.032 0.000 1.415 33 I HN 0.590 nan 8.210 nan 0.000 0.492 34 N N 3.002 121.763 118.700 0.103 0.000 2.280 34 N HA 0.040 4.781 4.740 0.001 0.000 0.192 34 N C -0.095 175.494 175.510 0.132 0.000 1.109 34 N CA -0.163 52.948 53.050 0.101 0.000 0.855 34 N CB 0.167 38.709 38.487 0.091 0.000 0.974 34 N HN 0.703 nan 8.380 nan 0.000 0.482 35 H N -2.101 116.980 119.070 0.018 0.000 2.615 35 H HA 0.458 5.015 4.556 0.001 0.000 0.346 35 H C -1.036 174.297 175.328 0.009 0.000 1.200 35 H CA -1.194 54.858 56.048 0.006 0.000 1.264 35 H CB 0.794 30.546 29.762 -0.017 0.000 1.699 35 H HN -0.206 nan 8.280 nan 0.000 0.567 36 D N 0.954 121.418 120.400 0.107 0.000 2.352 36 D HA 0.300 4.940 4.640 0.001 0.000 0.245 36 D C -1.229 175.082 176.300 0.018 0.000 1.224 36 D CA 0.003 54.024 54.000 0.035 0.000 0.879 36 D CB 0.428 41.265 40.800 0.063 0.000 1.057 36 D HN 0.471 nan 8.370 nan 0.000 0.491 37 V N 3.337 123.181 119.914 -0.117 0.000 3.120 37 V HA 0.432 4.552 4.120 0.001 0.000 0.303 37 V C -1.760 174.240 176.094 -0.156 0.000 1.238 37 V CA -0.783 61.425 62.300 -0.153 0.000 1.008 37 V CB 2.296 33.912 31.823 -0.344 0.000 1.064 37 V HN 0.474 nan 8.190 nan 0.000 0.434 38 Q N 3.822 123.536 119.800 -0.143 0.000 2.372 38 Q HA 0.545 4.886 4.340 0.001 0.000 0.259 38 Q C -1.068 174.718 176.000 -0.357 0.000 0.993 38 Q CA -0.166 55.524 55.803 -0.189 0.000 0.854 38 Q CB 0.977 29.668 28.738 -0.079 0.000 1.231 38 Q HN 0.880 nan 8.270 nan 0.000 0.462 39 C N 3.316 122.290 119.300 -0.542 0.000 2.388 39 C HA 0.824 5.285 4.460 0.001 0.000 0.362 39 C C -0.145 174.387 174.990 -0.763 0.000 1.266 39 C CA -0.904 57.627 59.018 -0.813 0.000 2.028 39 C CB 0.269 27.030 27.740 -1.632 0.000 2.440 39 C HN 0.645 nan 8.230 nan 0.000 0.547 40 V N 3.195 122.744 119.914 -0.608 0.000 2.735 40 V HA 0.597 4.718 4.120 0.001 0.000 0.310 40 V C -0.524 175.313 176.094 -0.428 0.000 1.061 40 V CA -0.465 61.508 62.300 -0.546 0.000 0.913 40 V CB 2.065 33.514 31.823 -0.623 0.000 1.005 40 V HN 0.677 nan 8.190 nan 0.000 0.428 41 V N 3.187 122.879 119.914 -0.370 0.000 2.357 41 V HA 0.648 4.768 4.120 0.001 0.000 0.281 41 V C 0.267 176.081 176.094 -0.466 0.000 1.015 41 V CA -0.568 61.436 62.300 -0.495 0.000 0.827 41 V CB 1.443 33.020 31.823 -0.409 0.000 1.018 41 V HN 0.968 nan 8.190 nan 0.000 0.432 42 A N 4.100 126.613 122.820 -0.510 0.000 2.294 42 A HA 0.753 5.074 4.320 0.001 0.000 0.316 42 A C 0.532 177.903 177.584 -0.355 0.000 1.359 42 A CA -0.168 51.674 52.037 -0.324 0.000 0.956 42 A CB 0.354 19.217 19.000 -0.229 0.000 1.155 42 A HN 0.924 nan 8.150 nan 0.000 0.544 43 S N 1.673 117.267 115.700 -0.177 0.000 2.747 43 S HA 0.756 5.226 4.470 0.001 0.000 0.300 43 S C 0.506 175.127 174.600 0.036 0.000 1.121 43 S CA 0.077 58.357 58.200 0.132 0.000 0.995 43 S CB 0.742 64.157 63.200 0.358 0.000 1.113 43 S HN 1.244 nan 8.310 nan 0.000 0.547 44 T N -0.976 113.639 114.554 0.102 0.000 2.802 44 T HA 0.267 4.618 4.350 0.001 0.000 0.305 44 T C 0.711 175.340 174.700 -0.119 0.000 1.053 44 T CA -0.305 61.712 62.100 -0.138 0.000 1.058 44 T CB -0.327 68.445 68.868 -0.160 0.000 0.988 44 T HN 0.413 nan 8.240 nan 0.000 0.539 45 F N 0.724 120.635 119.950 -0.066 0.000 2.095 45 F HA -0.024 4.503 4.527 0.000 0.000 0.298 45 F C 2.721 178.447 175.800 -0.123 0.000 1.104 45 F CA 0.699 58.644 58.000 -0.090 0.000 1.232 45 F CB -1.351 37.583 39.000 -0.111 0.000 0.987 45 F HN 0.357 nan 8.300 nan 0.000 0.475 46 V N -0.764 119.158 119.914 0.013 0.000 2.594 46 V HA -0.286 3.835 4.120 0.001 0.000 0.253 46 V C 1.602 177.662 176.094 -0.057 0.000 1.069 46 V CA 2.080 64.317 62.300 -0.105 0.000 1.082 46 V CB -0.917 30.773 31.823 -0.221 0.000 0.680 46 V HN 0.491 nan 8.190 nan 0.000 0.469 47 H N -2.284 116.852 119.070 0.110 0.000 2.622 47 H HA 0.153 4.709 4.556 0.000 0.000 0.269 47 H C 1.837 177.273 175.328 0.180 0.000 0.977 47 H CA -0.395 55.732 56.048 0.132 0.000 1.179 47 H CB 0.391 30.239 29.762 0.143 0.000 1.458 47 H HN 0.197 nan 8.280 nan 0.000 0.531 48 L N 1.503 122.893 121.223 0.278 0.000 2.034 48 L HA -0.307 4.033 4.340 0.001 0.000 0.217 48 L C 2.526 179.643 176.870 0.412 0.000 1.077 48 L CA 1.985 57.009 54.840 0.308 0.000 0.769 48 L CB -0.845 41.360 42.059 0.243 0.000 0.890 48 L HN 0.377 nan 8.230 nan 0.000 0.435 49 A N -1.335 121.740 122.820 0.425 0.000 1.873 49 A HA -0.316 4.005 4.320 0.001 0.000 0.218 49 A C 2.384 180.123 177.584 0.257 0.000 1.193 49 A CA 2.430 54.733 52.037 0.444 0.000 0.629 49 A CB -0.692 18.528 19.000 0.366 0.000 0.826 49 A HN 0.525 nan 8.150 nan 0.000 0.447 50 M N -0.610 119.120 119.600 0.217 0.000 2.086 50 M HA -0.142 4.339 4.480 0.001 0.000 0.261 50 M C 2.050 178.433 176.300 0.138 0.000 1.067 50 M CA 2.325 57.712 55.300 0.145 0.000 1.116 50 M CB -0.559 32.112 32.600 0.118 0.000 1.348 50 M HN 0.468 nan 8.290 nan 0.000 0.407 51 T N 0.585 115.254 114.554 0.192 0.000 2.746 51 T HA -0.169 4.182 4.350 0.001 0.000 0.267 51 T C 1.788 176.572 174.700 0.140 0.000 1.039 51 T CA 1.438 63.651 62.100 0.189 0.000 1.142 51 T CB -0.264 68.754 68.868 0.251 0.000 0.866 51 T HN 0.416 nan 8.240 nan 0.000 0.444 52 K N 1.002 121.493 120.400 0.151 0.000 2.032 52 K HA -0.203 4.118 4.320 0.001 0.000 0.209 52 K C 2.510 179.139 176.600 0.049 0.000 1.048 52 K CA 1.756 58.099 56.287 0.094 0.000 0.927 52 K CB -0.122 32.422 32.500 0.074 0.000 0.712 52 K HN 0.568 nan 8.250 nan 0.000 0.441 53 E N 0.132 120.364 120.200 0.052 0.000 2.106 53 E HA -0.188 4.163 4.350 0.001 0.000 0.192 53 E C 1.792 178.408 176.600 0.027 0.000 0.984 53 E CA 0.765 57.183 56.400 0.029 0.000 0.806 53 E CB 0.114 29.835 29.700 0.036 0.000 0.750 53 E HN 0.211 nan 8.360 nan 0.000 0.458 54 R N 0.337 120.859 120.500 0.037 0.000 2.090 54 R HA 0.179 4.520 4.340 0.001 0.000 0.219 54 R C 1.216 177.528 176.300 0.020 0.000 1.100 54 R CA 0.044 56.158 56.100 0.023 0.000 0.991 54 R CB -0.433 29.876 30.300 0.014 0.000 0.893 54 R HN 0.222 nan 8.270 nan 0.000 0.443 55 L N 3.054 124.300 121.223 0.039 0.000 2.617 55 L HA -0.018 4.323 4.340 0.001 0.000 0.282 55 L C 0.679 177.575 176.870 0.043 0.000 1.174 55 L CA -0.016 54.842 54.840 0.030 0.000 1.016 55 L CB 0.491 42.585 42.059 0.059 0.000 1.337 55 L HN 0.171 nan 8.230 nan 0.000 0.460 56 S N 0.656 116.374 115.700 0.030 0.000 2.446 56 S HA -0.090 4.380 4.470 0.001 0.000 0.225 56 S C 0.733 175.378 174.600 0.074 0.000 1.016 56 S CA -0.008 58.213 58.200 0.036 0.000 0.943 56 S CB -0.227 62.978 63.200 0.009 0.000 0.786 56 S HN 0.686 nan 8.310 nan 0.000 0.508 57 H N 3.667 122.719 119.070 -0.029 0.000 3.167 57 H HA 0.014 4.570 4.556 0.001 0.000 0.306 57 H C -1.690 173.709 175.328 0.117 0.000 0.965 57 H CA -1.045 55.019 56.048 0.026 0.000 1.408 57 H CB 0.812 30.528 29.762 -0.077 0.000 1.406 57 H HN 0.018 nan 8.280 nan 0.000 0.576 58 P HA -0.112 nan 4.420 nan 0.000 0.223 58 P C 0.480 177.939 177.300 0.265 0.000 1.151 58 P CA 1.271 64.471 63.100 0.166 0.000 0.787 58 P CB 0.301 32.023 31.700 0.035 0.000 0.788 59 K N -1.671 119.059 120.400 0.550 0.000 2.404 59 K HA 0.139 4.459 4.320 0.001 0.000 0.194 59 K C -0.025 176.611 176.600 0.060 0.000 1.023 59 K CA 0.117 56.572 56.287 0.280 0.000 1.094 59 K CB 0.021 32.671 32.500 0.249 0.000 0.841 59 K HN 0.169 nan 8.250 nan 0.000 0.523 60 F N 0.719 120.663 119.950 -0.009 0.000 2.492 60 F HA 0.276 4.803 4.527 0.000 0.000 0.327 60 F C 0.063 175.797 175.800 -0.111 0.000 1.079 60 F CA -1.289 56.639 58.000 -0.119 0.000 0.967 60 F CB 1.687 40.633 39.000 -0.090 0.000 1.169 60 F HN -0.304 nan 8.300 nan 0.000 0.472 61 V N 1.625 121.479 119.914 -0.099 0.000 2.841 61 V HA 0.676 4.796 4.120 0.001 0.000 0.310 61 V C -0.790 175.189 176.094 -0.192 0.000 1.090 61 V CA -0.973 61.224 62.300 -0.171 0.000 0.930 61 V CB 1.665 33.282 31.823 -0.344 0.000 1.014 61 V HN 0.550 nan 8.190 nan 0.000 0.425 62 I N 3.874 124.410 120.570 -0.057 0.000 2.472 62 I HA 0.824 4.994 4.170 0.001 0.000 0.290 62 I C 0.679 176.817 176.117 0.035 0.000 1.016 62 I CA 0.564 61.859 61.300 -0.008 0.000 1.348 62 I CB 1.481 39.528 38.000 0.079 0.000 1.417 62 I HN 1.159 nan 8.210 nan 0.000 0.521 63 A N 4.239 127.072 122.820 0.020 0.000 2.572 63 A HA 0.924 5.244 4.320 0.001 0.000 0.295 63 A C -1.095 176.530 177.584 0.069 0.000 1.072 63 A CA -0.589 51.516 52.037 0.114 0.000 0.691 63 A CB 1.350 20.398 19.000 0.080 0.000 1.291 63 A HN 0.794 nan 8.150 nan 0.000 0.404 64 A N 0.221 123.116 122.820 0.126 0.000 2.306 64 A HA 0.617 4.937 4.320 0.001 0.000 0.330 64 A C 0.409 177.953 177.584 -0.066 0.000 1.146 64 A CA -0.435 51.626 52.037 0.040 0.000 0.827 64 A CB 0.705 19.829 19.000 0.207 0.000 1.178 64 A HN 0.867 nan 8.150 nan 0.000 0.490 65 Q N 0.179 119.826 119.800 -0.254 0.000 2.435 65 Q HA 0.061 4.402 4.340 0.001 0.000 0.207 65 Q C 0.480 176.393 176.000 -0.146 0.000 0.956 65 Q CA 0.731 56.397 55.803 -0.228 0.000 0.917 65 Q CB 0.153 28.708 28.738 -0.305 0.000 0.997 65 Q HN 0.763 nan 8.270 nan 0.000 0.497 66 N N -1.911 116.734 118.700 -0.092 0.000 3.413 66 N HA 0.460 5.201 4.740 0.001 0.000 0.273 66 N C -2.116 173.490 175.510 0.161 0.000 1.458 66 N CA 0.206 53.264 53.050 0.013 0.000 0.860 66 N CB 0.863 39.350 38.487 0.000 0.000 1.556 66 N HN -0.033 nan 8.380 nan 0.000 0.475 67 A N 0.197 123.054 122.820 0.061 0.000 2.483 67 A HA 0.559 4.880 4.320 0.001 0.000 0.294 67 A C -1.558 175.969 177.584 -0.095 0.000 1.077 67 A CA -0.653 51.385 52.037 0.001 0.000 0.633 67 A CB 0.281 19.230 19.000 -0.084 0.000 1.318 67 A HN 0.642 nan 8.150 nan 0.000 0.455 68 I N -2.364 118.118 120.570 -0.146 0.000 2.863 68 I HA 0.804 4.974 4.170 0.001 0.000 0.311 68 I C 1.076 177.079 176.117 -0.190 0.000 1.026 68 I CA -0.440 60.738 61.300 -0.203 0.000 1.077 68 I CB 1.836 39.646 38.000 -0.317 0.000 1.262 68 I HN 0.874 nan 8.210 nan 0.000 0.461 69 A N 3.676 126.381 122.820 -0.191 0.000 1.835 69 A HA -0.061 4.259 4.320 0.001 0.000 0.215 69 A C 1.125 178.654 177.584 -0.092 0.000 1.199 69 A CA 1.535 53.490 52.037 -0.137 0.000 0.615 69 A CB -0.471 18.462 19.000 -0.111 0.000 0.838 69 A HN 0.855 nan 8.150 nan 0.000 0.444 70 K N -0.842 119.505 120.400 -0.089 0.000 2.211 70 K HA 0.656 4.977 4.320 0.001 0.000 0.237 70 K C -0.602 176.025 176.600 0.046 0.000 1.002 70 K CA -0.556 55.728 56.287 -0.005 0.000 0.885 70 K CB 1.348 33.867 32.500 0.032 0.000 1.136 70 K HN 0.089 nan 8.250 nan 0.000 0.448 71 S N -0.911 114.845 115.700 0.092 0.000 2.669 71 S HA 0.748 5.219 4.470 0.001 0.000 0.270 71 S C 0.176 174.906 174.600 0.217 0.000 1.225 71 S CA 0.216 58.495 58.200 0.133 0.000 0.991 71 S CB 1.185 64.428 63.200 0.071 0.000 0.987 71 S HN 0.985 nan 8.310 nan 0.000 0.552 72 G N -0.092 108.813 108.800 0.174 0.000 2.366 72 G HA2 0.351 4.311 3.960 0.001 0.000 0.190 72 G HA3 0.351 4.311 3.960 0.001 0.000 0.190 72 G C -0.952 173.798 174.900 -0.250 0.000 1.299 72 G CA -0.290 44.817 45.100 0.011 0.000 1.056 72 G HN 1.015 nan 8.290 nan 0.000 0.468 73 A N 0.165 122.597 122.820 -0.646 0.000 3.063 73 A HA 0.643 4.963 4.320 0.001 0.000 0.263 73 A C -0.504 176.416 177.584 -1.108 0.000 1.736 73 A CA 0.040 51.648 52.037 -0.715 0.000 1.408 73 A CB -1.386 17.322 19.000 -0.487 0.000 1.108 73 A HN 0.797 nan 8.150 nan 0.000 0.621 74 F N 0.387 120.314 119.950 -0.038 0.000 2.449 74 F HA 0.192 4.719 4.527 0.000 0.000 0.344 74 F C 0.843 176.611 175.800 -0.052 0.000 1.180 74 F CA -0.527 57.448 58.000 -0.042 0.000 1.209 74 F CB 0.778 39.749 39.000 -0.048 0.000 1.440 74 F HN 0.111 nan 8.300 nan 0.000 0.526 75 T N 1.620 116.186 114.554 0.020 0.000 2.750 75 T HA 0.273 4.623 4.350 0.001 0.000 0.277 75 T C 1.151 175.861 174.700 0.017 0.000 0.996 75 T CA 1.930 64.030 62.100 0.001 0.000 1.195 75 T CB 0.175 69.033 68.868 -0.017 0.000 0.963 75 T HN 1.024 nan 8.240 nan 0.000 0.516 76 G N 3.586 112.380 108.800 -0.011 0.000 2.258 76 G HA2 -0.176 3.784 3.960 0.001 0.000 0.233 76 G HA3 -0.176 3.784 3.960 0.001 0.000 0.233 76 G C 0.048 174.917 174.900 -0.053 0.000 1.006 76 G CA -0.362 44.724 45.100 -0.023 0.000 0.620 76 G HN 0.610 nan 8.290 nan 0.000 0.511 77 E N 0.015 120.192 120.200 -0.038 0.000 2.283 77 E HA 0.664 5.014 4.350 0.001 0.000 0.267 77 E C -0.248 176.231 176.600 -0.201 0.000 1.045 77 E CA -0.491 55.854 56.400 -0.092 0.000 0.884 77 E CB 2.260 31.957 29.700 -0.005 0.000 1.106 77 E HN 0.243 nan 8.360 nan 0.000 0.408 78 V N 1.348 121.058 119.914 -0.340 0.000 2.656 78 V HA 0.318 4.438 4.120 0.001 0.000 0.307 78 V C -0.035 175.923 176.094 -0.227 0.000 1.051 78 V CA -0.630 61.425 62.300 -0.409 0.000 0.893 78 V CB 1.991 33.272 31.823 -0.903 0.000 0.999 78 V HN 0.785 nan 8.190 nan 0.000 0.426 79 S N 4.074 119.691 115.700 -0.138 0.000 2.638 79 S HA 0.613 5.083 4.470 0.001 0.000 0.298 79 S C 0.881 175.458 174.600 -0.038 0.000 1.111 79 S CA -0.790 57.360 58.200 -0.084 0.000 1.027 79 S CB 1.458 64.638 63.200 -0.034 0.000 1.064 79 S HN 0.486 nan 8.310 nan 0.000 0.525 80 L N 0.437 121.624 121.223 -0.059 0.000 2.081 80 L HA -0.033 4.308 4.340 0.001 0.000 0.212 80 L C -0.837 176.154 176.870 0.202 0.000 1.080 80 L CA 1.355 56.194 54.840 -0.001 0.000 0.754 80 L CB -1.697 40.288 42.059 -0.122 0.000 0.893 80 L HN 0.515 nan 8.230 nan 0.000 0.433 81 P HA -0.110 nan 4.420 nan 0.000 0.217 81 P C 1.884 179.257 177.300 0.122 0.000 1.151 81 P CA 1.337 64.511 63.100 0.123 0.000 0.828 81 P CB 0.109 31.854 31.700 0.075 0.000 0.788 82 I N -1.447 119.174 120.570 0.085 0.000 2.315 82 I HA -0.215 3.956 4.170 0.001 0.000 0.248 82 I C 2.163 178.357 176.117 0.128 0.000 1.117 82 I CA 1.237 62.576 61.300 0.065 0.000 1.404 82 I CB -0.514 37.475 38.000 -0.018 0.000 1.071 82 I HN -0.140 nan 8.210 nan 0.000 0.419 83 L N 0.067 121.401 121.223 0.184 0.000 2.005 83 L HA -0.211 4.129 4.340 0.001 0.000 0.207 83 L C 2.542 179.605 176.870 0.321 0.000 1.072 83 L CA 1.356 56.380 54.840 0.307 0.000 0.744 83 L CB -0.720 41.592 42.059 0.422 0.000 0.895 83 L HN 0.104 nan 8.230 nan 0.000 0.433 84 K N 0.436 121.012 120.400 0.293 0.000 2.052 84 K HA -0.324 3.996 4.320 0.001 0.000 0.215 84 K C 1.831 178.484 176.600 0.088 0.000 1.053 84 K CA 2.480 58.813 56.287 0.078 0.000 0.934 84 K CB -0.254 32.297 32.500 0.084 0.000 0.717 84 K HN 0.280 nan 8.250 nan 0.000 0.450 85 D N -0.580 119.898 120.400 0.131 0.000 2.106 85 D HA -0.223 4.418 4.640 0.001 0.000 0.191 85 D C 1.682 178.076 176.300 0.155 0.000 0.997 85 D CA 1.353 55.425 54.000 0.121 0.000 0.834 85 D CB -0.191 40.685 40.800 0.126 0.000 0.956 85 D HN 0.257 nan 8.370 nan 0.000 0.448 86 F N -0.489 119.491 119.950 0.049 0.000 2.583 86 F HA 0.102 4.631 4.527 0.003 0.000 0.297 86 F C 1.814 177.646 175.800 0.053 0.000 1.131 86 F CA 1.487 59.519 58.000 0.055 0.000 1.467 86 F CB 0.200 39.244 39.000 0.074 0.000 1.097 86 F HN 0.220 nan 8.300 nan 0.000 0.586 87 G N -0.467 108.383 108.800 0.084 0.000 2.201 87 G HA2 -0.209 3.751 3.960 0.001 0.000 0.212 87 G HA3 -0.209 3.751 3.960 0.001 0.000 0.212 87 G C -0.108 174.830 174.900 0.063 0.000 0.994 87 G CA -0.007 45.089 45.100 -0.007 0.000 0.644 87 G HN 0.224 nan 8.290 nan 0.000 0.508 88 V N 2.406 122.423 119.914 0.171 0.000 2.432 88 V HA 0.418 4.539 4.120 0.001 0.000 0.271 88 V C 0.625 176.743 176.094 0.040 0.000 1.046 88 V CA 0.033 62.462 62.300 0.215 0.000 0.945 88 V CB 1.400 33.441 31.823 0.365 0.000 0.992 88 V HN 0.386 nan 8.190 nan 0.000 0.471 89 N N 2.438 121.153 118.700 0.025 0.000 2.159 89 N HA 0.102 4.843 4.740 0.001 0.000 0.217 89 N C -0.641 174.890 175.510 0.034 0.000 1.223 89 N CA -0.008 52.859 53.050 -0.304 0.000 0.896 89 N CB 0.730 39.096 38.487 -0.202 0.000 1.064 89 N HN 0.647 nan 8.380 nan 0.000 0.518 90 W N 1.158 122.569 121.300 0.186 0.000 2.702 90 W HA 0.640 5.300 4.660 -0.001 0.000 0.331 90 W C -0.608 176.070 176.519 0.266 0.000 1.049 90 W CA -0.641 56.836 57.345 0.220 0.000 1.230 90 W CB 1.341 30.854 29.460 0.089 0.000 1.408 90 W HN -0.212 nan 8.180 nan 0.000 0.492 91 I N 3.087 123.913 120.570 0.428 0.000 2.686 91 I HA 0.572 4.743 4.170 0.001 0.000 0.295 91 I C -1.343 174.853 176.117 0.132 0.000 1.114 91 I CA -0.905 60.515 61.300 0.200 0.000 1.038 91 I CB 1.796 39.786 38.000 -0.015 0.000 1.238 91 I HN 0.078 nan 8.210 nan 0.000 0.420 92 V N 7.834 127.790 119.914 0.072 0.000 2.364 92 V HA 0.469 4.590 4.120 0.001 0.000 0.272 92 V C -0.051 176.051 176.094 0.013 0.000 1.036 92 V CA -0.413 61.916 62.300 0.049 0.000 0.880 92 V CB 0.756 32.593 31.823 0.023 0.000 0.991 92 V HN 0.511 nan 8.190 nan 0.000 0.460 93 L N 3.490 124.716 121.223 0.005 0.000 2.354 93 L HA 0.804 5.145 4.340 0.001 0.000 0.269 93 L C 1.092 177.963 176.870 0.001 0.000 1.005 93 L CA -0.331 54.499 54.840 -0.017 0.000 0.819 93 L CB 1.922 43.943 42.059 -0.063 0.000 1.311 93 L HN 0.822 nan 8.230 nan 0.000 0.423 94 G N 0.011 108.814 108.800 0.005 0.000 2.136 94 G HA2 -0.258 3.702 3.960 0.001 0.000 0.242 94 G HA3 -0.258 3.702 3.960 0.001 0.000 0.242 94 G C 0.349 175.239 174.900 -0.017 0.000 0.989 94 G CA 0.024 45.118 45.100 -0.010 0.000 0.682 94 G HN 0.802 nan 8.290 nan 0.000 0.522 95 H N 1.331 120.374 119.070 -0.045 0.000 3.073 95 H HA 0.148 4.704 4.556 0.001 0.000 0.340 95 H C 2.137 177.419 175.328 -0.076 0.000 1.054 95 H CA 1.384 57.398 56.048 -0.056 0.000 1.372 95 H CB 0.816 30.550 29.762 -0.046 0.000 1.314 95 H HN 0.447 nan 8.280 nan 0.000 0.603 96 S N 3.134 118.233 115.700 -1.001 0.000 2.370 96 S HA -0.212 4.259 4.470 0.001 0.000 0.226 96 S C 1.423 175.833 174.600 -0.317 0.000 1.033 96 S CA 1.651 59.529 58.200 -0.538 0.000 1.011 96 S CB -0.201 62.696 63.200 -0.506 0.000 0.852 96 S HN 0.789 nan 8.310 nan 0.000 0.457 97 E N 0.615 120.753 120.200 -0.103 0.000 2.418 97 E HA 0.072 4.422 4.350 0.001 0.000 0.197 97 E C 2.305 178.852 176.600 -0.089 0.000 1.026 97 E CA 0.229 56.477 56.400 -0.253 0.000 0.862 97 E CB -0.026 29.649 29.700 -0.042 0.000 0.799 97 E HN 0.402 nan 8.360 nan 0.000 0.518 98 R N 0.578 121.155 120.500 0.129 0.000 2.080 98 R HA 0.089 4.430 4.340 0.001 0.000 0.222 98 R C 2.138 178.505 176.300 0.111 0.000 1.107 98 R CA 0.631 56.887 56.100 0.260 0.000 0.980 98 R CB -0.064 30.352 30.300 0.194 0.000 0.879 98 R HN 0.088 nan 8.270 nan 0.000 0.439 99 R N 0.270 120.761 120.500 -0.016 0.000 2.081 99 R HA -0.076 4.264 4.340 0.001 0.000 0.235 99 R C 2.249 178.500 176.300 -0.082 0.000 1.131 99 R CA 1.686 57.756 56.100 -0.050 0.000 0.960 99 R CB -0.251 29.994 30.300 -0.091 0.000 0.856 99 R HN 0.162 nan 8.270 nan 0.000 0.436 100 A N 0.294 123.001 122.820 -0.188 0.000 1.843 100 A HA -0.108 4.213 4.320 0.001 0.000 0.213 100 A C 1.430 178.943 177.584 -0.118 0.000 1.202 100 A CA 0.978 52.887 52.037 -0.214 0.000 0.607 100 A CB -0.497 18.243 19.000 -0.433 0.000 0.847 100 A HN 0.427 nan 8.150 nan 0.000 0.445 101 Y N -3.161 116.976 120.300 -0.271 0.000 2.468 101 Y HA 0.365 4.915 4.550 0.001 0.000 0.268 101 Y C 0.460 175.931 175.900 -0.716 0.000 1.177 101 Y CA -0.332 57.466 58.100 -0.503 0.000 1.265 101 Y CB -0.299 37.768 38.460 -0.656 0.000 1.103 101 Y HN 0.356 nan 8.280 nan 0.000 0.522 102 Y N -0.758 119.622 120.300 0.133 0.000 2.717 102 Y HA 0.465 5.016 4.550 0.001 0.000 0.250 102 Y C 1.643 177.571 175.900 0.047 0.000 1.149 102 Y CA -0.857 57.296 58.100 0.088 0.000 1.211 102 Y CB 0.940 39.451 38.460 0.084 0.000 1.289 102 Y HN 0.142 nan 8.280 nan 0.000 0.552 103 G N 0.863 109.733 108.800 0.116 0.000 2.168 103 G HA2 -0.360 3.601 3.960 0.001 0.000 0.257 103 G HA3 -0.360 3.601 3.960 0.001 0.000 0.257 103 G C 0.084 175.019 174.900 0.057 0.000 0.997 103 G CA 0.360 45.502 45.100 0.071 0.000 0.708 103 G HN 0.440 nan 8.290 nan 0.000 0.520 104 E N 1.603 121.844 120.200 0.069 0.000 2.220 104 E HA 0.410 4.760 4.350 0.001 0.000 0.272 104 E C 1.380 177.986 176.600 0.011 0.000 1.099 104 E CA 0.559 56.982 56.400 0.037 0.000 0.907 104 E CB 0.347 30.076 29.700 0.049 0.000 1.022 104 E HN 0.518 nan 8.360 nan 0.000 0.428 105 T N 1.186 115.740 114.554 0.001 0.000 2.888 105 T HA 0.202 4.553 4.350 0.001 0.000 0.283 105 T C 1.082 175.772 174.700 -0.016 0.000 1.013 105 T CA -0.788 61.308 62.100 -0.007 0.000 0.938 105 T CB 0.644 69.510 68.868 -0.003 0.000 1.298 105 T HN 0.216 nan 8.240 nan 0.000 0.580 106 N N 0.703 119.392 118.700 -0.018 0.000 2.166 106 N HA -0.064 4.676 4.740 0.001 0.000 0.186 106 N C 1.740 177.237 175.510 -0.021 0.000 1.019 106 N CA 1.221 54.257 53.050 -0.023 0.000 0.856 106 N CB -0.520 37.953 38.487 -0.022 0.000 0.993 106 N HN 0.658 nan 8.380 nan 0.000 0.426 107 E N 0.566 120.758 120.200 -0.014 0.000 2.072 107 E HA -0.027 4.324 4.350 0.001 0.000 0.191 107 E C 1.935 178.522 176.600 -0.022 0.000 0.985 107 E CA 0.438 56.831 56.400 -0.013 0.000 0.801 107 E CB -0.190 29.506 29.700 -0.006 0.000 0.750 107 E HN 0.236 nan 8.360 nan 0.000 0.452 108 I N 0.587 121.143 120.570 -0.023 0.000 2.076 108 I HA -0.244 3.926 4.170 0.001 0.000 0.237 108 I C 2.284 178.376 176.117 -0.042 0.000 1.059 108 I CA 1.011 62.292 61.300 -0.032 0.000 1.317 108 I CB -1.370 36.616 38.000 -0.023 0.000 1.037 108 I HN 0.000 nan 8.210 nan 0.000 0.398 109 V N 1.607 121.498 119.914 -0.038 0.000 2.277 109 V HA -0.368 3.753 4.120 0.001 0.000 0.253 109 V C 2.880 178.939 176.094 -0.059 0.000 1.067 109 V CA 2.373 64.645 62.300 -0.047 0.000 1.047 109 V CB -1.309 30.489 31.823 -0.042 0.000 0.649 109 V HN 0.554 nan 8.190 nan 0.000 0.447 110 A N -0.663 122.127 122.820 -0.050 0.000 1.883 110 A HA -0.289 4.032 4.320 0.001 0.000 0.217 110 A C 2.085 179.635 177.584 -0.057 0.000 1.186 110 A CA 2.172 54.179 52.037 -0.050 0.000 0.624 110 A CB -0.667 18.317 19.000 -0.028 0.000 0.822 110 A HN 0.577 nan 8.150 nan 0.000 0.444 111 D N -0.469 119.900 120.400 -0.051 0.000 2.097 111 D HA -0.109 4.531 4.640 0.001 0.000 0.195 111 D C 2.001 178.257 176.300 -0.074 0.000 0.989 111 D CA 1.322 55.289 54.000 -0.054 0.000 0.827 111 D CB -0.227 40.544 40.800 -0.049 0.000 0.966 111 D HN 0.467 nan 8.370 nan 0.000 0.456 112 K N 0.434 120.783 120.400 -0.086 0.000 2.032 112 K HA -0.097 4.223 4.320 0.001 0.000 0.209 112 K C 2.234 178.761 176.600 -0.123 0.000 1.048 112 K CA 0.631 56.851 56.287 -0.110 0.000 0.927 112 K CB -0.164 32.272 32.500 -0.107 0.000 0.712 112 K HN -0.019 nan 8.250 nan 0.000 0.441 113 V N 1.457 121.305 119.914 -0.111 0.000 2.255 113 V HA -0.300 3.821 4.120 0.001 0.000 0.247 113 V C 2.394 178.413 176.094 -0.124 0.000 1.051 113 V CA 2.136 64.360 62.300 -0.128 0.000 1.018 113 V CB -0.775 30.966 31.823 -0.137 0.000 0.641 113 V HN 0.397 nan 8.190 nan 0.000 0.445 114 A N -0.116 122.644 122.820 -0.100 0.000 1.917 114 A HA -0.235 4.085 4.320 0.001 0.000 0.219 114 A C 2.424 179.967 177.584 -0.068 0.000 1.182 114 A CA 2.554 54.543 52.037 -0.081 0.000 0.633 114 A CB -0.921 18.048 19.000 -0.053 0.000 0.819 114 A HN 0.633 nan 8.150 nan 0.000 0.448 115 A N -0.253 122.523 122.820 -0.073 0.000 1.865 115 A HA 0.101 4.422 4.320 0.001 0.000 0.217 115 A C 2.545 180.098 177.584 -0.050 0.000 1.191 115 A CA 2.476 54.476 52.037 -0.063 0.000 0.623 115 A CB -1.147 17.801 19.000 -0.087 0.000 0.826 115 A HN 1.190 nan 8.150 nan 0.000 0.444 116 A N -0.800 121.958 122.820 -0.103 0.000 1.969 116 A HA 0.086 4.406 4.320 0.001 0.000 0.218 116 A C 2.166 179.782 177.584 0.053 0.000 1.169 116 A CA 1.626 53.591 52.037 -0.119 0.000 0.635 116 A CB -0.760 18.047 19.000 -0.322 0.000 0.810 116 A HN 0.424 nan 8.150 nan 0.000 0.445 117 V N -0.192 119.708 119.914 -0.024 0.000 2.427 117 V HA -0.194 3.927 4.120 0.001 0.000 0.248 117 V C 2.976 179.074 176.094 0.007 0.000 1.051 117 V CA 1.688 63.972 62.300 -0.026 0.000 1.048 117 V CB -1.231 30.532 31.823 -0.100 0.000 0.666 117 V HN 0.582 nan 8.190 nan 0.000 0.456 118 A N -0.159 122.668 122.820 0.011 0.000 1.902 118 A HA -0.173 4.148 4.320 0.001 0.000 0.217 118 A C 2.315 179.926 177.584 0.046 0.000 1.181 118 A CA 1.957 54.005 52.037 0.019 0.000 0.623 118 A CB -0.677 18.331 19.000 0.014 0.000 0.818 118 A HN 0.490 nan 8.150 nan 0.000 0.443 119 S N -0.780 114.979 115.700 0.099 0.000 2.653 119 S HA 0.269 4.740 4.470 0.001 0.000 0.233 119 S C 1.324 175.986 174.600 0.104 0.000 0.970 119 S CA 0.820 59.113 58.200 0.155 0.000 0.947 119 S CB -0.682 62.706 63.200 0.314 0.000 0.771 119 S HN 1.630 nan 8.310 nan 0.000 0.538 120 G N 0.945 109.777 108.800 0.052 0.000 2.249 120 G HA2 -0.276 3.684 3.960 0.001 0.000 0.273 120 G HA3 -0.276 3.684 3.960 0.001 0.000 0.273 120 G C -0.072 174.764 174.900 -0.107 0.000 1.036 120 G CA -0.142 44.935 45.100 -0.037 0.000 0.824 120 G HN 0.423 nan 8.290 nan 0.000 0.504 121 F N -1.285 118.599 119.950 -0.110 0.000 2.380 121 F HA 0.751 5.280 4.527 0.003 0.000 0.321 121 F C 0.786 176.424 175.800 -0.270 0.000 1.103 121 F CA -1.022 56.887 58.000 -0.153 0.000 1.067 121 F CB 1.352 40.290 39.000 -0.103 0.000 1.265 121 F HN 0.045 nan 8.300 nan 0.000 0.517 122 M N 2.612 122.085 119.600 -0.210 0.000 2.055 122 M HA 0.419 4.899 4.480 0.001 0.000 0.346 122 M C -1.473 174.611 176.300 -0.358 0.000 1.074 122 M CA -0.179 54.756 55.300 -0.609 0.000 1.009 122 M CB 0.402 32.092 32.600 -1.518 0.000 1.423 122 M HN 0.199 nan 8.290 nan 0.000 0.410 123 V N 6.259 126.052 119.914 -0.202 0.000 2.539 123 V HA 0.483 4.604 4.120 0.001 0.000 0.292 123 V C -0.062 176.020 176.094 -0.020 0.000 1.045 123 V CA -0.564 61.693 62.300 -0.072 0.000 0.945 123 V CB 1.647 33.407 31.823 -0.106 0.000 0.993 123 V HN 0.666 nan 8.190 nan 0.000 0.464 124 I N 4.005 124.616 120.570 0.070 0.000 2.405 124 I HA 0.556 4.727 4.170 0.001 0.000 0.280 124 I C 0.380 176.522 176.117 0.041 0.000 1.027 124 I CA -0.293 61.064 61.300 0.095 0.000 1.161 124 I CB 1.339 39.443 38.000 0.173 0.000 1.300 124 I HN 0.699 nan 8.210 nan 0.000 0.463 125 A N 5.687 128.506 122.820 -0.001 0.000 2.309 125 A HA 0.593 4.914 4.320 0.001 0.000 0.298 125 A C -0.469 177.106 177.584 -0.014 0.000 1.165 125 A CA -0.293 51.727 52.037 -0.027 0.000 0.821 125 A CB 0.549 19.505 19.000 -0.074 0.000 1.102 125 A HN 0.751 nan 8.150 nan 0.000 0.500 126 C N 2.854 122.138 119.300 -0.027 0.000 2.329 126 C HA 0.743 5.204 4.460 0.001 0.000 0.329 126 C C 0.165 175.112 174.990 -0.073 0.000 1.275 126 C CA -0.377 58.609 59.018 -0.053 0.000 1.726 126 C CB -0.635 27.056 27.740 -0.082 0.000 2.291 126 C HN 0.745 nan 8.230 nan 0.000 0.514 127 I N 0.918 121.453 120.570 -0.058 0.000 2.865 127 I HA 1.024 5.194 4.170 0.001 0.000 0.302 127 I C -0.209 175.888 176.117 -0.034 0.000 1.140 127 I CA -0.453 60.829 61.300 -0.031 0.000 1.021 127 I CB 2.334 40.341 38.000 0.010 0.000 1.233 127 I HN 0.780 nan 8.210 nan 0.000 0.427 128 G N 2.647 111.440 108.800 -0.013 0.000 2.404 128 G HA2 0.468 4.428 3.960 0.001 0.000 0.298 128 G HA3 0.468 4.428 3.960 0.001 0.000 0.298 128 G C -1.993 172.941 174.900 0.056 0.000 1.577 128 G CA -0.844 44.238 45.100 -0.030 0.000 0.847 128 G HN 0.785 nan 8.290 nan 0.000 0.598 129 E N 0.108 120.422 120.200 0.189 0.000 2.283 129 E HA 0.597 4.947 4.350 0.001 0.000 0.271 129 E C 0.919 177.630 176.600 0.186 0.000 1.031 129 E CA -0.648 55.850 56.400 0.163 0.000 0.868 129 E CB 0.858 30.648 29.700 0.150 0.000 1.094 129 E HN 0.716 nan 8.360 nan 0.000 0.401 130 T N -0.597 114.020 114.554 0.106 0.000 2.766 130 T HA 0.062 4.413 4.350 0.001 0.000 0.295 130 T C 1.071 175.875 174.700 0.174 0.000 1.024 130 T CA -0.775 61.386 62.100 0.102 0.000 1.018 130 T CB 0.465 69.358 68.868 0.041 0.000 1.002 130 T HN 0.504 nan 8.240 nan 0.000 0.532 131 L N 0.579 121.910 121.223 0.179 0.000 2.017 131 L HA -0.123 4.218 4.340 0.001 0.000 0.208 131 L C 2.925 179.853 176.870 0.095 0.000 1.073 131 L CA 2.024 56.980 54.840 0.193 0.000 0.745 131 L CB -0.857 41.292 42.059 0.150 0.000 0.894 131 L HN 0.965 nan 8.230 nan 0.000 0.432 132 Q N 0.557 120.396 119.800 0.066 0.000 2.062 132 Q HA -0.304 4.037 4.340 0.001 0.000 0.209 132 Q C 1.795 177.810 176.000 0.024 0.000 0.996 132 Q CA 2.584 58.410 55.803 0.037 0.000 0.859 132 Q CB -0.182 28.574 28.738 0.029 0.000 0.920 132 Q HN 0.661 nan 8.270 nan 0.000 0.415 133 E N -0.029 120.188 120.200 0.028 0.000 2.028 133 E HA -0.178 4.172 4.350 0.001 0.000 0.191 133 E C 2.271 178.863 176.600 -0.013 0.000 0.988 133 E CA 0.995 57.402 56.400 0.013 0.000 0.799 133 E CB -0.252 29.462 29.700 0.024 0.000 0.755 133 E HN 0.306 nan 8.360 nan 0.000 0.447 134 R N 1.361 121.845 120.500 -0.027 0.000 2.096 134 R HA -0.236 4.104 4.340 0.001 0.000 0.240 134 R C 2.085 178.320 176.300 -0.108 0.000 1.139 134 R CA 1.845 57.867 56.100 -0.130 0.000 0.952 134 R CB -0.082 30.026 30.300 -0.320 0.000 0.854 134 R HN 0.161 nan 8.270 nan 0.000 0.436 135 E N -0.080 120.089 120.200 -0.053 0.000 2.097 135 E HA -0.161 4.190 4.350 0.001 0.000 0.196 135 E C 1.259 177.840 176.600 -0.031 0.000 1.000 135 E CA 1.822 58.203 56.400 -0.032 0.000 0.804 135 E CB 0.056 29.758 29.700 0.003 0.000 0.740 135 E HN 0.482 nan 8.360 nan 0.000 0.454 136 S N -0.866 114.819 115.700 -0.024 0.000 2.710 136 S HA 0.243 4.713 4.470 0.001 0.000 0.224 136 S C 1.126 175.710 174.600 -0.028 0.000 0.948 136 S CA 0.182 58.370 58.200 -0.020 0.000 0.949 136 S CB 0.634 63.828 63.200 -0.010 0.000 0.778 136 S HN 0.391 nan 8.310 nan 0.000 0.498 137 G N 2.272 111.045 108.800 -0.046 0.000 2.305 137 G HA2 -0.307 3.654 3.960 0.001 0.000 0.287 137 G HA3 -0.307 3.654 3.960 0.001 0.000 0.287 137 G C 0.498 175.374 174.900 -0.039 0.000 1.036 137 G CA 0.164 45.233 45.100 -0.052 0.000 0.887 137 G HN 0.579 nan 8.290 nan 0.000 0.505 138 R N -0.582 119.898 120.500 -0.034 0.000 2.426 138 R HA 0.167 4.507 4.340 0.001 0.000 0.263 138 R C 2.230 178.519 176.300 -0.018 0.000 0.961 138 R CA 0.509 56.597 56.100 -0.019 0.000 1.086 138 R CB -0.020 30.274 30.300 -0.009 0.000 1.186 138 R HN 0.368 nan 8.270 nan 0.000 0.537 139 T N 1.425 115.959 114.554 -0.035 0.000 2.580 139 T HA -0.262 4.088 4.350 0.001 0.000 0.265 139 T C 2.056 176.750 174.700 -0.010 0.000 1.063 139 T CA 2.003 64.090 62.100 -0.022 0.000 1.170 139 T CB -0.184 68.645 68.868 -0.065 0.000 0.863 139 T HN 0.420 nan 8.240 nan 0.000 0.418 140 A N 1.241 124.047 122.820 -0.023 0.000 1.883 140 A HA -0.098 4.222 4.320 0.001 0.000 0.217 140 A C 2.684 180.259 177.584 -0.015 0.000 1.186 140 A CA 2.152 54.178 52.037 -0.019 0.000 0.624 140 A CB -1.256 17.737 19.000 -0.012 0.000 0.822 140 A HN 0.503 nan 8.150 nan 0.000 0.444 141 V N -1.003 118.906 119.914 -0.008 0.000 2.343 141 V HA -0.189 3.931 4.120 0.001 0.000 0.247 141 V C 2.141 178.225 176.094 -0.016 0.000 1.051 141 V CA 2.565 64.862 62.300 -0.006 0.000 1.036 141 V CB -0.999 30.825 31.823 0.001 0.000 0.654 141 V HN 0.253 nan 8.190 nan 0.000 0.451 142 V N 1.247 121.156 119.914 -0.008 0.000 2.223 142 V HA -0.202 3.919 4.120 0.001 0.000 0.244 142 V C 2.809 178.892 176.094 -0.018 0.000 1.045 142 V CA 2.516 64.813 62.300 -0.004 0.000 1.000 142 V CB -0.840 30.994 31.823 0.018 0.000 0.635 142 V HN 0.648 nan 8.190 nan 0.000 0.445 143 V N -1.208 118.706 119.914 -0.000 0.000 2.546 143 V HA -0.250 3.871 4.120 0.001 0.000 0.254 143 V C 2.092 178.103 176.094 -0.138 0.000 1.076 143 V CA 2.080 64.368 62.300 -0.021 0.000 1.087 143 V CB -1.012 30.819 31.823 0.015 0.000 0.674 143 V HN 0.485 nan 8.190 nan 0.000 0.470 144 L N -0.119 121.005 121.223 -0.165 0.000 2.202 144 L HA -0.005 4.335 4.340 0.001 0.000 0.205 144 L C 2.779 179.466 176.870 -0.305 0.000 1.083 144 L CA 1.429 56.075 54.840 -0.325 0.000 0.790 144 L CB -1.063 40.871 42.059 -0.209 0.000 0.942 144 L HN 0.282 nan 8.230 nan 0.000 0.452 145 T N -0.226 114.244 114.554 -0.140 0.000 2.652 145 T HA -0.249 4.101 4.350 0.001 0.000 0.267 145 T C 1.889 176.521 174.700 -0.114 0.000 1.039 145 T CA 1.559 63.607 62.100 -0.086 0.000 1.153 145 T CB -0.250 68.595 68.868 -0.038 0.000 0.863 145 T HN 0.358 nan 8.240 nan 0.000 0.428 146 Q N 0.106 119.836 119.800 -0.116 0.000 2.030 146 Q HA -0.056 4.284 4.340 0.001 0.000 0.204 146 Q C 2.405 178.309 176.000 -0.159 0.000 0.986 146 Q CA 1.207 56.945 55.803 -0.108 0.000 0.843 146 Q CB -0.295 28.396 28.738 -0.079 0.000 0.904 146 Q HN 0.341 nan 8.270 nan 0.000 0.420 147 I N 0.620 121.026 120.570 -0.273 0.000 2.361 147 I HA -0.223 3.947 4.170 0.001 0.000 0.251 147 I C 2.151 178.047 176.117 -0.368 0.000 1.133 147 I CA 1.135 62.233 61.300 -0.336 0.000 1.413 147 I CB -0.885 36.818 38.000 -0.495 0.000 1.073 147 I HN 0.183 nan 8.210 nan 0.000 0.424 148 A N 0.612 123.160 122.820 -0.454 0.000 1.933 148 A HA -0.161 4.160 4.320 0.001 0.000 0.218 148 A C 2.498 180.125 177.584 0.071 0.000 1.175 148 A CA 1.801 53.775 52.037 -0.105 0.000 0.628 148 A CB -0.687 18.348 19.000 0.059 0.000 0.814 148 A HN 0.458 nan 8.150 nan 0.000 0.444 149 A N -0.365 122.453 122.820 -0.002 0.000 2.015 149 A HA 0.012 4.333 4.320 0.001 0.000 0.219 149 A C 2.051 179.652 177.584 0.028 0.000 1.163 149 A CA 1.370 53.419 52.037 0.020 0.000 0.646 149 A CB -0.516 18.477 19.000 -0.010 0.000 0.806 149 A HN 0.510 nan 8.150 nan 0.000 0.448 150 I N -0.441 120.137 120.570 0.014 0.000 2.233 150 I HA -0.184 3.986 4.170 0.001 0.000 0.243 150 I C 2.933 179.103 176.117 0.088 0.000 1.093 150 I CA 0.924 62.224 61.300 0.001 0.000 1.380 150 I CB -0.326 37.638 38.000 -0.060 0.000 1.067 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 A N 0.890 123.870 122.820 0.267 0.000 1.940 151 A HA -0.235 4.086 4.320 0.001 0.000 0.219 151 A C 2.279 180.045 177.584 0.303 0.000 1.176 151 A CA 1.624 53.949 52.037 0.480 0.000 0.631 151 A CB -0.524 18.942 19.000 0.778 0.000 0.814 151 A HN 0.313 nan 8.150 nan 0.000 0.446 152 K N -0.731 119.797 120.400 0.213 0.000 2.218 152 K HA -0.172 4.148 4.320 0.001 0.000 0.205 152 K C 1.679 178.343 176.600 0.107 0.000 1.046 152 K CA 1.763 58.138 56.287 0.146 0.000 0.933 152 K CB -0.108 32.455 32.500 0.106 0.000 0.728 152 K HN 0.365 nan 8.250 nan 0.000 0.454 153 K N -0.296 120.155 120.400 0.086 0.000 2.367 153 K HA 0.093 4.413 4.320 0.001 0.000 0.194 153 K C -0.305 176.321 176.600 0.044 0.000 1.027 153 K CA -0.125 56.190 56.287 0.045 0.000 1.075 153 K CB 0.426 32.932 32.500 0.010 0.000 0.845 153 K HN -0.109 nan 8.250 nan 0.000 0.529 154 L N 1.183 122.460 121.223 0.090 0.000 2.360 154 L HA 0.292 4.633 4.340 0.001 0.000 0.271 154 L C -0.314 176.659 176.870 0.171 0.000 1.057 154 L CA -0.259 54.640 54.840 0.097 0.000 0.803 154 L CB 1.311 43.428 42.059 0.097 0.000 1.207 154 L HN -0.126 nan 8.230 nan 0.000 0.445 155 K N 2.240 122.726 120.400 0.143 0.000 2.138 155 K HA 0.211 4.532 4.320 0.001 0.000 0.263 155 K C 0.653 177.402 176.600 0.249 0.000 0.965 155 K CA -0.692 55.685 56.287 0.150 0.000 0.868 155 K CB 1.918 34.470 32.500 0.086 0.000 1.083 155 K HN 0.449 nan 8.250 nan 0.000 0.443 156 K N 2.014 122.538 120.400 0.206 0.000 2.107 156 K HA -0.293 4.027 4.320 0.001 0.000 0.211 156 K C 1.702 178.446 176.600 0.240 0.000 1.049 156 K CA 2.074 58.482 56.287 0.201 0.000 0.927 156 K CB -0.104 32.437 32.500 0.068 0.000 0.714 156 K HN 0.719 nan 8.250 nan 0.000 0.452 157 A N 1.839 124.751 122.820 0.153 0.000 1.865 157 A HA -0.233 4.088 4.320 0.001 0.000 0.217 157 A C 1.678 179.338 177.584 0.126 0.000 1.191 157 A CA 2.187 54.293 52.037 0.115 0.000 0.623 157 A CB -0.792 18.248 19.000 0.068 0.000 0.826 157 A HN 0.469 nan 8.150 nan 0.000 0.444 158 D N -1.085 119.376 120.400 0.101 0.000 2.254 158 D HA -0.225 4.416 4.640 0.001 0.000 0.201 158 D C 1.446 177.720 176.300 -0.043 0.000 0.998 158 D CA 1.246 55.244 54.000 -0.004 0.000 0.885 158 D CB -0.477 40.274 40.800 -0.081 0.000 0.915 158 D HN 0.759 nan 8.370 nan 0.000 0.460 159 W N 1.527 122.832 121.300 0.008 0.000 2.364 159 W HA -0.071 4.589 4.660 0.001 0.000 0.281 159 W C 2.570 179.089 176.519 0.000 0.000 1.219 159 W CA 1.090 58.443 57.345 0.013 0.000 1.220 159 W CB -0.588 28.889 29.460 0.028 0.000 1.127 159 W HN -0.037 nan 8.180 nan 0.000 0.556 160 A N 0.107 123.020 122.820 0.156 0.000 2.032 160 A HA -0.200 4.120 4.320 0.001 0.000 0.221 160 A C 1.928 179.507 177.584 -0.008 0.000 1.165 160 A CA 1.554 53.635 52.037 0.074 0.000 0.645 160 A CB -0.354 18.674 19.000 0.047 0.000 0.807 160 A HN 0.070 nan 8.150 nan 0.000 0.453 161 K N -0.658 119.701 120.400 -0.068 0.000 2.367 161 K HA 0.230 4.550 4.320 0.001 0.000 0.194 161 K C 0.070 176.559 176.600 -0.186 0.000 1.027 161 K CA 0.126 56.320 56.287 -0.155 0.000 1.075 161 K CB 0.079 32.486 32.500 -0.155 0.000 0.845 161 K HN 0.324 nan 8.250 nan 0.000 0.529 162 V N 1.678 121.500 119.914 -0.153 0.000 2.567 162 V HA 0.308 4.429 4.120 0.001 0.000 0.289 162 V C 0.124 176.201 176.094 -0.029 0.000 1.049 162 V CA -0.831 61.368 62.300 -0.169 0.000 0.969 162 V CB 1.981 33.566 31.823 -0.397 0.000 0.995 162 V HN -0.239 nan 8.190 nan 0.000 0.471 163 V N 5.304 125.210 119.914 -0.014 0.000 2.638 163 V HA 0.496 4.616 4.120 0.001 0.000 0.306 163 V C -0.748 175.383 176.094 0.060 0.000 1.052 163 V CA -0.492 61.852 62.300 0.073 0.000 0.885 163 V CB 1.947 33.851 31.823 0.135 0.000 0.999 163 V HN 0.658 nan 8.190 nan 0.000 0.424 164 I N 3.853 124.475 120.570 0.087 0.000 2.377 164 I HA 0.724 4.895 4.170 0.001 0.000 0.293 164 I C 0.406 176.556 176.117 0.055 0.000 0.987 164 I CA -0.162 61.176 61.300 0.064 0.000 1.185 164 I CB 1.753 39.803 38.000 0.083 0.000 1.341 164 I HN 0.731 nan 8.210 nan 0.000 0.455 165 A N 6.496 129.343 122.820 0.045 0.000 2.310 165 A HA 0.424 4.745 4.320 0.001 0.000 0.304 165 A C -1.271 176.339 177.584 0.044 0.000 1.231 165 A CA -0.502 51.568 52.037 0.055 0.000 0.799 165 A CB 0.095 19.131 19.000 0.060 0.000 1.162 165 A HN 0.565 nan 8.150 nan 0.000 0.486 166 Y N 2.334 122.574 120.300 -0.099 0.000 2.404 166 Y HA 0.402 4.952 4.550 0.001 0.000 0.344 166 Y C 0.023 175.886 175.900 -0.061 0.000 0.995 166 Y CA -0.064 57.988 58.100 -0.079 0.000 1.201 166 Y CB 0.634 39.034 38.460 -0.101 0.000 1.151 166 Y HN 0.664 nan 8.280 nan 0.000 0.517 167 E N 9.028 128.884 120.200 -0.574 0.000 2.081 167 E HA 0.219 4.569 4.350 0.001 0.000 0.276 167 E C -2.498 173.553 176.600 -0.915 0.000 0.950 167 E CA -2.315 53.693 56.400 -0.654 0.000 0.776 167 E CB 0.951 30.383 29.700 -0.447 0.000 1.094 167 E HN 0.469 nan 8.360 nan 0.000 0.402 168 P HA 0.010 nan 4.420 nan 0.000 0.244 168 P C 0.824 177.601 177.300 -0.872 0.000 1.769 168 P CA 0.031 62.576 63.100 -0.925 0.000 1.102 168 P CB 0.317 31.406 31.700 -1.018 0.000 1.937 169 V N 2.247 121.882 119.914 -0.464 0.000 2.490 169 V HA -0.181 3.940 4.120 0.001 0.000 0.250 169 V C 2.202 178.171 176.094 -0.208 0.000 1.061 169 V CA 1.585 63.709 62.300 -0.295 0.000 1.064 169 V CB -1.344 30.376 31.823 -0.171 0.000 0.670 169 V HN 0.549 nan 8.190 nan 0.000 0.461 170 W N 0.906 122.166 121.300 -0.067 0.000 2.421 170 W HA -0.018 4.643 4.660 0.001 0.000 0.270 170 W C 1.972 178.488 176.519 -0.005 0.000 1.233 170 W CA 1.072 58.406 57.345 -0.019 0.000 1.226 170 W CB -0.957 28.512 29.460 0.016 0.000 1.121 170 W HN 0.319 nan 8.180 nan 0.000 0.579 171 A N 0.971 123.333 122.820 -0.763 0.000 2.044 171 A HA 0.157 4.477 4.320 0.001 0.000 0.213 171 A C 1.035 178.438 177.584 -0.302 0.000 1.169 171 A CA 0.177 51.860 52.037 -0.591 0.000 0.724 171 A CB -0.497 17.890 19.000 -1.022 0.000 0.840 171 A HN 0.027 nan 8.150 nan 0.000 0.463 172 I N 1.409 121.797 120.570 -0.303 0.000 2.581 172 I HA 0.234 4.405 4.170 0.001 0.000 0.285 172 I C 1.448 177.510 176.117 -0.091 0.000 1.129 172 I CA 0.604 61.796 61.300 -0.180 0.000 1.397 172 I CB -1.155 36.737 38.000 -0.180 0.000 1.399 172 I HN 0.429 nan 8.210 nan 0.000 0.537 173 G N 5.048 113.813 108.800 -0.058 0.000 2.393 173 G HA2 -0.273 3.688 3.960 0.001 0.000 0.299 173 G HA3 -0.273 3.688 3.960 0.001 0.000 0.299 173 G C 0.612 175.510 174.900 -0.003 0.000 0.990 173 G CA 0.801 45.890 45.100 -0.019 0.000 1.118 173 G HN 0.910 nan 8.290 nan 0.000 0.513 174 T N -3.602 110.953 114.554 0.002 0.000 3.144 174 T HA 0.489 4.840 4.350 0.001 0.000 0.290 174 T C 1.720 176.443 174.700 0.039 0.000 0.966 174 T CA 0.975 63.093 62.100 0.029 0.000 0.907 174 T CB 0.734 69.633 68.868 0.052 0.000 1.152 174 T HN 2.087 nan 8.240 nan 0.000 0.532 175 G N 1.935 110.750 108.800 0.025 0.000 2.256 175 G HA2 -0.200 3.760 3.960 0.001 0.000 0.272 175 G HA3 -0.200 3.760 3.960 0.001 0.000 0.272 175 G C -0.281 174.649 174.900 0.050 0.000 1.076 175 G CA -0.109 45.010 45.100 0.032 0.000 0.882 175 G HN 0.601 nan 8.290 nan 0.000 0.497 176 K N -0.448 119.980 120.400 0.047 0.000 2.324 176 K HA 0.637 4.957 4.320 0.001 0.000 0.253 176 K C -0.483 176.146 176.600 0.048 0.000 0.932 176 K CA -0.763 55.577 56.287 0.088 0.000 0.799 176 K CB 2.796 35.393 32.500 0.162 0.000 1.154 176 K HN 0.068 nan 8.250 nan 0.000 0.425 177 V N 2.095 122.070 119.914 0.102 0.000 2.448 177 V HA 0.416 4.536 4.120 0.001 0.000 0.295 177 V C -0.225 175.966 176.094 0.163 0.000 1.025 177 V CA -0.981 61.368 62.300 0.081 0.000 0.859 177 V CB 1.493 33.359 31.823 0.072 0.000 0.988 177 V HN 0.863 nan 8.190 nan 0.000 0.431 178 A N 3.688 126.567 122.820 0.098 0.000 2.301 178 A HA 0.754 5.075 4.320 0.001 0.000 0.298 178 A C 0.464 178.176 177.584 0.214 0.000 1.185 178 A CA -0.276 51.912 52.037 0.252 0.000 0.830 178 A CB 0.628 19.674 19.000 0.077 0.000 1.112 178 A HN 0.931 nan 8.150 nan 0.000 0.508 179 T N 0.610 115.302 114.554 0.230 0.000 2.928 179 T HA 0.530 4.881 4.350 0.001 0.000 0.284 179 T C -2.043 172.697 174.700 0.067 0.000 1.008 179 T CA -1.825 60.347 62.100 0.121 0.000 1.057 179 T CB 1.271 70.202 68.868 0.104 0.000 1.018 179 T HN 0.272 nan 8.240 nan 0.000 0.493 180 P HA -0.244 nan 4.420 nan 0.000 0.217 180 P C 1.872 179.141 177.300 -0.052 0.000 1.151 180 P CA 1.352 64.406 63.100 -0.077 0.000 0.849 180 P CB -0.017 31.645 31.700 -0.062 0.000 0.787 181 Q N 0.337 120.134 119.800 -0.005 0.000 2.045 181 Q HA -0.276 4.065 4.340 0.001 0.000 0.206 181 Q C 2.061 178.078 176.000 0.029 0.000 0.991 181 Q CA 1.919 57.724 55.803 0.002 0.000 0.851 181 Q CB -0.889 27.856 28.738 0.013 0.000 0.911 181 Q HN 0.274 nan 8.270 nan 0.000 0.418 182 Q N 0.258 120.114 119.800 0.093 0.000 2.124 182 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 182 Q C 2.171 178.307 176.000 0.227 0.000 0.977 182 Q CA 1.640 57.543 55.803 0.167 0.000 0.850 182 Q CB -0.194 28.723 28.738 0.298 0.000 0.901 182 Q HN 0.587 nan 8.270 nan 0.000 0.429 183 A N 0.765 123.704 122.820 0.199 0.000 1.841 183 A HA -0.290 4.030 4.320 0.001 0.000 0.214 183 A C 2.049 179.665 177.584 0.054 0.000 1.195 183 A CA 1.724 53.882 52.037 0.202 0.000 0.611 183 A CB -0.820 18.043 19.000 -0.229 0.000 0.835 183 A HN 0.333 nan 8.150 nan 0.000 0.443 184 Q N 0.413 120.151 119.800 -0.104 0.000 2.133 184 Q HA -0.249 4.091 4.340 0.001 0.000 0.208 184 Q C 1.726 177.711 176.000 -0.025 0.000 0.991 184 Q CA 2.618 58.350 55.803 -0.117 0.000 0.867 184 Q CB -0.560 28.106 28.738 -0.120 0.000 0.911 184 Q HN 0.769 nan 8.270 nan 0.000 0.417 185 E N -0.350 119.845 120.200 -0.009 0.000 2.085 185 E HA -0.195 4.155 4.350 0.001 0.000 0.194 185 E C 1.922 178.498 176.600 -0.040 0.000 0.994 185 E CA 1.114 57.504 56.400 -0.017 0.000 0.801 185 E CB -0.294 29.396 29.700 -0.017 0.000 0.743 185 E HN 0.548 nan 8.360 nan 0.000 0.453 186 A N 1.043 123.820 122.820 -0.072 0.000 1.929 186 A HA -0.144 4.176 4.320 0.001 0.000 0.216 186 A C 1.806 179.273 177.584 -0.195 0.000 1.176 186 A CA 1.013 52.895 52.037 -0.259 0.000 0.628 186 A CB -0.644 17.947 19.000 -0.682 0.000 0.816 186 A HN 0.284 nan 8.150 nan 0.000 0.444 187 H N -0.750 118.198 119.070 -0.203 0.000 2.423 187 H HA -0.044 4.513 4.556 0.001 0.000 0.297 187 H C 2.466 177.756 175.328 -0.065 0.000 1.075 187 H CA 0.934 56.921 56.048 -0.102 0.000 1.342 187 H CB 0.090 29.832 29.762 -0.033 0.000 1.395 187 H HN 0.567 nan 8.280 nan 0.000 0.530 188 A N 1.109 123.968 122.820 0.064 0.000 1.968 188 A HA -0.076 4.244 4.320 0.001 0.000 0.217 188 A C 2.462 180.056 177.584 0.016 0.000 1.169 188 A CA 0.498 52.550 52.037 0.026 0.000 0.638 188 A CB -0.596 18.406 19.000 0.003 0.000 0.812 188 A HN 0.309 nan 8.150 nan 0.000 0.446 189 L N -0.359 120.861 121.223 -0.005 0.000 1.994 189 L HA -0.182 4.159 4.340 0.001 0.000 0.208 189 L C 2.446 179.337 176.870 0.035 0.000 1.071 189 L CA 1.772 56.613 54.840 0.001 0.000 0.745 189 L CB -0.351 41.682 42.059 -0.044 0.000 0.892 189 L HN 0.426 nan 8.230 nan 0.000 0.431 190 I N -0.430 120.136 120.570 -0.007 0.000 2.163 190 I HA -0.360 3.811 4.170 0.001 0.000 0.243 190 I C 2.706 178.885 176.117 0.103 0.000 1.085 190 I CA 1.432 62.745 61.300 0.021 0.000 1.347 190 I CB -0.388 37.586 38.000 -0.044 0.000 1.044 190 I HN 0.247 nan 8.210 nan 0.000 0.408 191 R N 0.705 121.245 120.500 0.066 0.000 2.091 191 R HA -0.168 4.172 4.340 0.001 0.000 0.238 191 R C 2.443 178.780 176.300 0.063 0.000 1.136 191 R CA 1.820 57.958 56.100 0.062 0.000 0.959 191 R CB -0.352 29.972 30.300 0.041 0.000 0.856 191 R HN 0.172 nan 8.270 nan 0.000 0.437 192 S N -0.668 115.073 115.700 0.068 0.000 2.365 192 S HA -0.211 4.260 4.470 0.001 0.000 0.225 192 S C 1.311 175.965 174.600 0.090 0.000 1.039 192 S CA 1.504 59.739 58.200 0.059 0.000 1.033 192 S CB -0.408 62.827 63.200 0.058 0.000 0.887 192 S HN 0.610 nan 8.310 nan 0.000 0.447 193 W N 1.554 122.821 121.300 -0.056 0.000 2.436 193 W HA -0.090 4.571 4.660 0.000 0.000 0.284 193 W C 1.821 178.278 176.519 -0.105 0.000 1.225 193 W CA 0.838 58.146 57.345 -0.061 0.000 1.271 193 W CB -0.126 29.312 29.460 -0.037 0.000 1.114 193 W HN 0.030 nan 8.180 nan 0.000 0.559 194 V N -0.630 119.428 119.914 0.240 0.000 2.283 194 V HA -0.293 3.827 4.120 0.001 0.000 0.243 194 V C 2.308 178.273 176.094 -0.215 0.000 1.039 194 V CA 2.049 64.331 62.300 -0.031 0.000 1.016 194 V CB -1.498 30.294 31.823 -0.051 0.000 0.650 194 V HN 0.175 nan 8.190 nan 0.000 0.449 195 S N -0.198 115.427 115.700 -0.124 0.000 2.374 195 S HA -0.237 4.234 4.470 0.001 0.000 0.227 195 S C 2.252 176.743 174.600 -0.181 0.000 1.037 195 S CA 2.172 60.292 58.200 -0.133 0.000 1.024 195 S CB -0.294 62.861 63.200 -0.074 0.000 0.861 195 S HN 0.642 nan 8.310 nan 0.000 0.456 196 S N 0.624 116.192 115.700 -0.220 0.000 2.329 196 S HA 0.006 4.476 4.470 0.001 0.000 0.215 196 S C 1.922 176.310 174.600 -0.352 0.000 1.031 196 S CA 1.214 59.258 58.200 -0.261 0.000 0.985 196 S CB -0.308 62.730 63.200 -0.270 0.000 0.917 196 S HN 0.379 nan 8.310 nan 0.000 0.441 197 K N 0.669 120.730 120.400 -0.565 0.000 2.057 197 K HA 0.095 4.416 4.320 0.001 0.000 0.206 197 K C 1.683 177.992 176.600 -0.485 0.000 1.050 197 K CA 1.152 57.035 56.287 -0.673 0.000 0.935 197 K CB -0.172 31.549 32.500 -1.299 0.000 0.715 197 K HN 0.286 nan 8.250 nan 0.000 0.439 198 I N -1.957 118.336 120.570 -0.462 0.000 2.947 198 I HA 0.227 4.398 4.170 0.001 0.000 0.263 198 I C 0.606 176.554 176.117 -0.281 0.000 1.130 198 I CA 0.436 61.497 61.300 -0.399 0.000 1.448 198 I CB 0.750 38.376 38.000 -0.624 0.000 1.222 198 I HN 0.162 nan 8.210 nan 0.000 0.453 199 G N -0.368 108.275 108.800 -0.263 0.000 2.318 199 G HA2 0.338 4.298 3.960 0.001 0.000 0.302 199 G HA3 0.338 4.298 3.960 0.001 0.000 0.302 199 G C 0.118 174.926 174.900 -0.154 0.000 1.633 199 G CA -0.344 44.649 45.100 -0.178 0.000 0.965 199 G HN 0.152 nan 8.290 nan 0.000 0.698 200 A N 0.555 123.309 122.820 -0.111 0.000 2.070 200 A HA 0.037 4.357 4.320 0.001 0.000 0.220 200 A C 2.110 179.656 177.584 -0.063 0.000 1.159 200 A CA 2.509 54.498 52.037 -0.081 0.000 0.656 200 A CB -0.430 18.532 19.000 -0.064 0.000 0.800 200 A HN 1.041 nan 8.150 nan 0.000 0.453 201 D N -0.051 120.311 120.400 -0.063 0.000 2.117 201 D HA -0.111 4.529 4.640 0.001 0.000 0.198 201 D C 1.729 178.009 176.300 -0.033 0.000 0.982 201 D CA 1.498 55.474 54.000 -0.040 0.000 0.828 201 D CB -1.002 39.779 40.800 -0.032 0.000 0.967 201 D HN 0.222 nan 8.370 nan 0.000 0.464 202 V N 1.164 121.040 119.914 -0.064 0.000 2.453 202 V HA -0.171 3.949 4.120 0.001 0.000 0.247 202 V C 2.785 178.856 176.094 -0.038 0.000 1.048 202 V CA 1.571 63.838 62.300 -0.055 0.000 1.049 202 V CB -0.636 31.082 31.823 -0.174 0.000 0.672 202 V HN 0.266 nan 8.190 nan 0.000 0.457 203 R N 1.027 121.482 120.500 -0.074 0.000 2.081 203 R HA -0.138 4.203 4.340 0.001 0.000 0.235 203 R C 2.176 178.475 176.300 -0.002 0.000 1.131 203 R CA 2.201 58.274 56.100 -0.044 0.000 0.960 203 R CB -0.968 29.295 30.300 -0.062 0.000 0.856 203 R HN 0.477 nan 8.270 nan 0.000 0.436 204 G N 0.355 109.151 108.800 -0.008 0.000 2.484 204 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 204 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 204 G C 1.236 176.149 174.900 0.022 0.000 1.130 204 G CA 0.170 45.272 45.100 0.003 0.000 0.784 204 G HN 0.296 nan 8.290 nan 0.000 0.543 205 E N -0.643 119.577 120.200 0.033 0.000 2.276 205 E HA 0.139 4.489 4.350 0.001 0.000 0.193 205 E C 0.928 177.577 176.600 0.081 0.000 0.983 205 E CA -0.511 55.922 56.400 0.054 0.000 0.861 205 E CB -0.215 29.520 29.700 0.058 0.000 0.817 205 E HN 0.283 nan 8.360 nan 0.000 0.485 206 L N 1.906 123.184 121.223 0.093 0.000 2.514 206 L HA -0.033 4.308 4.340 0.001 0.000 0.280 206 L C -0.118 176.822 176.870 0.117 0.000 1.223 206 L CA 0.786 55.707 54.840 0.135 0.000 0.864 206 L CB 0.372 42.519 42.059 0.146 0.000 1.118 206 L HN -0.104 nan 8.230 nan 0.000 0.494 207 R N 6.538 127.117 120.500 0.132 0.000 2.275 207 R HA 0.491 4.832 4.340 0.001 0.000 0.326 207 R C -0.981 175.393 176.300 0.124 0.000 0.973 207 R CA -0.353 55.821 56.100 0.123 0.000 0.854 207 R CB 0.650 31.028 30.300 0.130 0.000 1.156 207 R HN 0.557 nan 8.270 nan 0.000 0.487 208 I N 5.301 125.943 120.570 0.119 0.000 2.330 208 I HA 0.246 4.416 4.170 0.001 0.000 0.286 208 I C 0.089 176.304 176.117 0.164 0.000 1.025 208 I CA -0.566 60.787 61.300 0.088 0.000 1.197 208 I CB 0.837 38.866 38.000 0.049 0.000 1.358 208 I HN 0.376 nan 8.210 nan 0.000 0.467 209 L N 5.543 126.858 121.223 0.154 0.000 2.421 209 L HA 0.341 4.682 4.340 0.001 0.000 0.263 209 L C -0.607 176.513 176.870 0.417 0.000 1.122 209 L CA -0.727 54.255 54.840 0.237 0.000 0.804 209 L CB 0.932 43.097 42.059 0.176 0.000 1.150 209 L HN 0.494 nan 8.230 nan 0.000 0.457 210 Y N -0.215 120.267 120.300 0.303 0.000 2.342 210 Y HA 0.423 4.973 4.550 0.001 0.000 0.338 210 Y C 0.706 176.802 175.900 0.327 0.000 0.965 210 Y CA -0.593 57.759 58.100 0.420 0.000 1.159 210 Y CB 1.530 40.216 38.460 0.376 0.000 1.157 210 Y HN 0.591 nan 8.280 nan 0.000 0.486 211 G N 4.040 112.718 108.800 -0.204 0.000 3.523 211 G HA2 0.286 4.246 3.960 0.001 0.000 0.270 211 G HA3 0.286 4.246 3.960 0.001 0.000 0.270 211 G C 0.473 175.095 174.900 -0.462 0.000 1.134 211 G CA 0.122 45.077 45.100 -0.243 0.000 0.825 211 G HN 0.917 nan 8.290 nan 0.000 0.534 212 G N 0.327 108.550 108.800 -0.962 0.000 2.535 212 G HA2 0.388 4.348 3.960 0.001 0.000 0.282 212 G HA3 0.388 4.348 3.960 0.001 0.000 0.282 212 G C 0.532 175.269 174.900 -0.271 0.000 1.350 212 G CA 0.192 44.873 45.100 -0.699 0.000 1.039 212 G HN 0.591 nan 8.290 nan 0.000 0.509 213 S N -0.695 114.932 115.700 -0.123 0.000 2.429 213 S HA 0.410 4.880 4.470 0.001 0.000 0.292 213 S C -0.122 174.503 174.600 0.042 0.000 1.183 213 S CA -0.628 57.552 58.200 -0.033 0.000 1.088 213 S CB 0.430 63.609 63.200 -0.036 0.000 1.018 213 S HN 0.479 nan 8.310 nan 0.000 0.511 214 V N 4.157 124.076 119.914 0.008 0.000 2.919 214 V HA 0.762 4.883 4.120 0.001 0.000 0.316 214 V C -0.315 175.726 176.094 -0.088 0.000 1.077 214 V CA -0.851 61.411 62.300 -0.063 0.000 0.977 214 V CB 1.777 33.460 31.823 -0.234 0.000 1.039 214 V HN 1.094 nan 8.190 nan 0.000 0.441 215 N N 0.654 119.280 118.700 -0.124 0.000 3.046 215 N HA 0.326 5.066 4.740 0.001 0.000 0.243 215 N C 0.713 176.164 175.510 -0.099 0.000 1.452 215 N CA -0.127 52.876 53.050 -0.078 0.000 0.882 215 N CB 0.847 39.318 38.487 -0.027 0.000 1.425 215 N HN 0.607 nan 8.380 nan 0.000 0.517 216 G N 0.028 108.791 108.800 -0.062 0.000 2.596 216 G HA2 -0.356 3.604 3.960 0.001 0.000 0.223 216 G HA3 -0.356 3.604 3.960 0.001 0.000 0.223 216 G C 0.838 175.709 174.900 -0.048 0.000 1.120 216 G CA 1.500 46.566 45.100 -0.056 0.000 0.752 216 G HN 0.659 nan 8.290 nan 0.000 0.596 217 K N 0.835 121.214 120.400 -0.034 0.000 1.992 217 K HA -0.045 4.275 4.320 0.001 0.000 0.210 217 K C 2.417 179.007 176.600 -0.017 0.000 1.036 217 K CA 1.035 57.311 56.287 -0.018 0.000 0.946 217 K CB -0.405 32.091 32.500 -0.006 0.000 0.742 217 K HN 0.359 nan 8.250 nan 0.000 0.442 218 N N 1.833 120.523 118.700 -0.017 0.000 2.443 218 N HA -0.128 4.612 4.740 0.001 0.000 0.184 218 N C 1.577 177.084 175.510 -0.004 0.000 1.037 218 N CA 1.373 54.422 53.050 -0.003 0.000 0.896 218 N CB -0.200 38.295 38.487 0.013 0.000 0.959 218 N HN 0.189 nan 8.380 nan 0.000 0.442 219 A N 1.561 124.333 122.820 -0.081 0.000 1.883 219 A HA -0.166 4.155 4.320 0.001 0.000 0.217 219 A C 2.377 180.048 177.584 0.145 0.000 1.186 219 A CA 1.448 53.398 52.037 -0.145 0.000 0.624 219 A CB -0.829 17.938 19.000 -0.388 0.000 0.822 219 A HN 0.349 nan 8.150 nan 0.000 0.444 220 R N -0.802 119.743 120.500 0.076 0.000 2.168 220 R HA -0.233 4.108 4.340 0.001 0.000 0.242 220 R C 2.582 178.968 176.300 0.144 0.000 1.123 220 R CA 2.893 59.055 56.100 0.103 0.000 0.928 220 R CB -0.873 29.453 30.300 0.043 0.000 0.873 220 R HN 0.779 nan 8.270 nan 0.000 0.434 221 T N -0.932 113.678 114.554 0.092 0.000 2.788 221 T HA -0.124 4.226 4.350 0.001 0.000 0.268 221 T C 2.029 176.757 174.700 0.047 0.000 1.044 221 T CA 1.303 63.437 62.100 0.057 0.000 1.139 221 T CB -0.371 68.513 68.868 0.026 0.000 0.867 221 T HN 0.184 nan 8.240 nan 0.000 0.454 222 L N -0.750 120.530 121.223 0.095 0.000 2.027 222 L HA 0.038 4.378 4.340 0.001 0.000 0.206 222 L C 2.631 179.508 176.870 0.012 0.000 1.074 222 L CA 1.791 56.650 54.840 0.032 0.000 0.745 222 L CB -0.645 41.506 42.059 0.154 0.000 0.898 222 L HN 0.257 nan 8.230 nan 0.000 0.433 223 Y N 0.623 120.957 120.300 0.057 0.000 2.333 223 Y HA -0.271 4.279 4.550 0.001 0.000 0.290 223 Y C 2.630 178.481 175.900 -0.081 0.000 1.144 223 Y CA 1.351 59.403 58.100 -0.080 0.000 1.228 223 Y CB -0.111 38.353 38.460 0.007 0.000 0.985 223 Y HN 0.211 nan 8.280 nan 0.000 0.542 224 Q N 0.073 119.855 119.800 -0.030 0.000 2.234 224 Q HA -0.176 4.165 4.340 0.001 0.000 0.206 224 Q C 0.372 176.265 176.000 -0.178 0.000 0.980 224 Q CA 0.619 56.371 55.803 -0.086 0.000 0.869 224 Q CB -0.033 28.700 28.738 -0.008 0.000 0.912 224 Q HN 0.477 nan 8.270 nan 0.000 0.436 225 Q N 0.251 119.927 119.800 -0.207 0.000 2.361 225 Q HA -0.040 4.300 4.340 0.001 0.000 0.276 225 Q C 0.697 176.553 176.000 -0.241 0.000 1.022 225 Q CA 0.334 56.014 55.803 -0.205 0.000 0.898 225 Q CB 0.553 29.155 28.738 -0.227 0.000 1.246 225 Q HN 0.093 nan 8.270 nan 0.000 0.410 226 R N 1.423 121.821 120.500 -0.170 0.000 2.241 226 R HA -0.115 4.225 4.340 0.001 0.000 0.224 226 R C 0.110 176.324 176.300 -0.143 0.000 1.101 226 R CA 1.449 57.459 56.100 -0.150 0.000 0.995 226 R CB 0.353 30.596 30.300 -0.094 0.000 0.870 226 R HN 0.504 nan 8.270 nan 0.000 0.463 227 D N -1.014 119.299 120.400 -0.145 0.000 2.513 227 D HA 0.129 4.770 4.640 0.001 0.000 0.222 227 D C -0.956 175.334 176.300 -0.017 0.000 1.210 227 D CA 0.046 54.013 54.000 -0.056 0.000 0.825 227 D CB 1.067 41.876 40.800 0.014 0.000 1.037 227 D HN -0.095 nan 8.370 nan 0.000 0.506 228 V N 1.723 121.510 119.914 -0.211 0.000 2.328 228 V HA 0.250 4.370 4.120 0.001 0.000 0.278 228 V C 0.411 176.372 176.094 -0.222 0.000 1.021 228 V CA -0.537 61.623 62.300 -0.233 0.000 0.838 228 V CB 1.146 32.694 31.823 -0.458 0.000 0.999 228 V HN -0.014 nan 8.190 nan 0.000 0.447 229 N N 3.915 122.599 118.700 -0.027 0.000 2.380 229 N HA 0.547 5.287 4.740 0.001 0.000 0.255 229 N C 0.500 176.065 175.510 0.092 0.000 1.158 229 N CA 0.252 53.318 53.050 0.028 0.000 0.878 229 N CB 0.942 39.471 38.487 0.070 0.000 1.138 229 N HN 0.957 nan 8.380 nan 0.000 0.509 230 G N 0.075 108.836 108.800 -0.065 0.000 2.331 230 G HA2 0.022 3.983 3.960 0.001 0.000 0.402 230 G HA3 0.022 3.983 3.960 0.001 0.000 0.402 230 G C -1.782 172.839 174.900 -0.464 0.000 1.275 230 G CA -1.065 43.897 45.100 -0.230 0.000 1.003 230 G HN 0.061 nan 8.290 nan 0.000 0.500 231 F N -0.948 119.101 119.950 0.165 0.000 2.588 231 F HA 0.731 5.258 4.527 0.000 0.000 0.314 231 F C -0.010 175.868 175.800 0.130 0.000 1.069 231 F CA -0.871 57.234 58.000 0.176 0.000 0.931 231 F CB 2.239 41.323 39.000 0.140 0.000 1.260 231 F HN 0.464 nan 8.300 nan 0.000 0.465 232 L N 3.902 125.323 121.223 0.329 0.000 2.335 232 L HA 0.630 4.971 4.340 0.001 0.000 0.268 232 L C -1.121 175.845 176.870 0.160 0.000 1.037 232 L CA -0.434 54.520 54.840 0.190 0.000 0.895 232 L CB 0.374 42.509 42.059 0.128 0.000 1.266 232 L HN 0.363 nan 8.230 nan 0.000 0.439 233 V N 4.256 124.282 119.914 0.187 0.000 2.567 233 V HA 0.660 4.780 4.120 0.001 0.000 0.289 233 V C 1.081 177.228 176.094 0.089 0.000 1.049 233 V CA 0.099 62.490 62.300 0.152 0.000 0.969 233 V CB 0.806 32.783 31.823 0.257 0.000 0.995 233 V HN 0.756 nan 8.190 nan 0.000 0.471 234 G N 2.551 111.391 108.800 0.068 0.000 3.142 234 G HA2 0.306 4.267 3.960 0.001 0.000 0.178 234 G HA3 0.306 4.267 3.960 0.001 0.000 0.178 234 G C 1.371 176.319 174.900 0.081 0.000 1.941 234 G CA 0.431 45.564 45.100 0.055 0.000 0.902 234 G HN 0.966 nan 8.290 nan 0.000 0.517 235 G N 0.922 109.761 108.800 0.065 0.000 2.574 235 G HA2 -0.074 3.886 3.960 0.001 0.000 0.220 235 G HA3 -0.074 3.886 3.960 0.001 0.000 0.220 235 G C 1.948 176.908 174.900 0.099 0.000 1.173 235 G CA 2.115 47.256 45.100 0.068 0.000 0.772 235 G HN 0.976 nan 8.290 nan 0.000 0.585 236 A N 0.711 123.600 122.820 0.114 0.000 2.216 236 A HA 0.173 4.493 4.320 0.001 0.000 0.214 236 A C 2.483 180.227 177.584 0.267 0.000 1.160 236 A CA 1.923 54.057 52.037 0.161 0.000 0.725 236 A CB -0.447 18.637 19.000 0.140 0.000 0.784 236 A HN 0.792 nan 8.150 nan 0.000 0.472 237 S N -0.927 114.912 115.700 0.232 0.000 2.562 237 S HA 0.158 4.629 4.470 0.001 0.000 0.221 237 S C 1.300 176.127 174.600 0.377 0.000 0.975 237 S CA 0.545 58.830 58.200 0.142 0.000 0.918 237 S CB -0.312 62.849 63.200 -0.064 0.000 0.772 237 S HN 0.476 nan 8.310 nan 0.000 0.531 238 L N -0.899 120.476 121.223 0.253 0.000 2.590 238 L HA 0.413 4.753 4.340 0.001 0.000 0.227 238 L C 0.619 177.522 176.870 0.055 0.000 1.099 238 L CA 0.110 54.985 54.840 0.059 0.000 0.872 238 L CB 0.173 42.212 42.059 -0.033 0.000 1.088 238 L HN 0.070 nan 8.230 nan 0.000 0.479 239 K N -0.335 120.159 120.400 0.156 0.000 2.211 239 K HA 0.360 4.680 4.320 0.001 0.000 0.237 239 K C -1.835 174.898 176.600 0.223 0.000 1.002 239 K CA -2.066 54.300 56.287 0.130 0.000 0.885 239 K CB 0.679 33.249 32.500 0.116 0.000 1.136 239 K HN -0.412 nan 8.250 nan 0.000 0.448 240 P HA 0.009 nan 4.420 nan 0.000 0.237 240 P C -0.084 177.344 177.300 0.213 0.000 1.178 240 P CA 0.776 64.002 63.100 0.209 0.000 0.766 240 P CB 0.346 32.116 31.700 0.117 0.000 0.876 241 E N -1.111 119.194 120.200 0.175 0.000 2.153 241 E HA -0.179 4.172 4.350 0.001 0.000 0.194 241 E C 1.539 178.219 176.600 0.133 0.000 0.988 241 E CA 0.653 57.124 56.400 0.119 0.000 0.811 241 E CB -0.580 29.169 29.700 0.082 0.000 0.746 241 E HN 0.192 nan 8.360 nan 0.000 0.466 242 F N 1.416 121.425 119.950 0.098 0.000 2.147 242 F HA -0.280 4.247 4.527 0.000 0.000 0.301 242 F C 2.062 177.860 175.800 -0.004 0.000 1.084 242 F CA 1.073 59.099 58.000 0.043 0.000 1.268 242 F CB -0.224 38.817 39.000 0.067 0.000 1.009 242 F HN -0.188 nan 8.300 nan 0.000 0.486 243 V N 0.494 120.489 119.914 0.134 0.000 2.255 243 V HA -0.348 3.773 4.120 0.001 0.000 0.247 243 V C 2.206 178.256 176.094 -0.072 0.000 1.051 243 V CA 2.297 64.623 62.300 0.043 0.000 1.018 243 V CB -0.806 31.107 31.823 0.150 0.000 0.641 243 V HN 0.301 nan 8.190 nan 0.000 0.445 244 D N 0.059 120.437 120.400 -0.036 0.000 2.133 244 D HA -0.205 4.435 4.640 0.001 0.000 0.195 244 D C 2.058 178.275 176.300 -0.137 0.000 0.997 244 D CA 1.754 55.717 54.000 -0.062 0.000 0.840 244 D CB -0.193 40.587 40.800 -0.033 0.000 0.947 244 D HN 0.445 nan 8.370 nan 0.000 0.452 245 I N 0.870 121.298 120.570 -0.237 0.000 2.252 245 I HA -0.214 3.956 4.170 0.001 0.000 0.245 245 I C 2.562 178.477 176.117 -0.337 0.000 1.102 245 I CA 0.623 61.717 61.300 -0.343 0.000 1.385 245 I CB -0.131 37.584 38.000 -0.475 0.000 1.064 245 I HN -0.067 nan 8.210 nan 0.000 0.414 246 I N 1.235 121.528 120.570 -0.461 0.000 2.163 246 I HA -0.314 3.856 4.170 0.001 0.000 0.243 246 I C 2.339 178.409 176.117 -0.077 0.000 1.085 246 I CA 1.652 62.743 61.300 -0.349 0.000 1.347 246 I CB -0.383 37.390 38.000 -0.378 0.000 1.044 246 I HN 0.283 nan 8.210 nan 0.000 0.408 247 K N 1.391 121.761 120.400 -0.050 0.000 2.439 247 K HA 0.073 4.394 4.320 0.001 0.000 0.197 247 K C 1.789 178.330 176.600 -0.097 0.000 1.041 247 K CA 1.037 57.333 56.287 0.015 0.000 0.970 247 K CB -0.279 32.234 32.500 0.021 0.000 0.773 247 K HN 0.227 nan 8.250 nan 0.000 0.479 248 A N 2.067 124.823 122.820 -0.108 0.000 2.209 248 A HA -0.067 4.253 4.320 0.001 0.000 0.212 248 A C 2.086 179.508 177.584 -0.270 0.000 1.158 248 A CA 1.202 53.180 52.037 -0.098 0.000 0.742 248 A CB -0.864 18.128 19.000 -0.013 0.000 0.790 248 A HN 0.501 nan 8.150 nan 0.000 0.472 249 T N -2.393 111.931 114.554 -0.384 0.000 3.163 249 T HA 0.051 4.402 4.350 0.001 0.000 0.260 249 T C 0.723 174.898 174.700 -0.876 0.000 1.156 249 T CA 0.296 61.935 62.100 -0.767 0.000 1.072 249 T CB -0.532 68.018 68.868 -0.529 0.000 0.937 249 T HN 0.420 nan 8.240 nan 0.000 0.528 250 Q N 0.000 119.404 119.800 -0.660 0.000 2.315 250 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.590 55.803 -0.355 0.000 1.022 250 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481