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 2b2h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDGNVAWIL ASTALVMLMV PGVGFFYAGM VRRKNAVNMI ALSFISLIIT DATA SEQUENCE VLLWIFYGYS VSFGNDISGI IGGLNYALLS GVKGEDLLFM MYQMMFAAVT DATA SEQUENCE IAILTSAIAE RAKVSSFILL SALWLTFVYA PFAHWLWGGG WLAKLGALDF DATA SEQUENCE AGGMVVHISS GFAALAVAMT IGKRAGFEEY SIEPHSIPLT LIGAALLWFG DATA SEQUENCE WFGFNGGSAL AANDVAINAV VVTNTSAAVA GFVWMVIGWI KGKPGSLGIV DATA SEQUENCE SGAIAGLAAI TPAAGFVDVK GAIVIGLVAG IVCYLAMDFR IKKKIDESLD DATA SEQUENCE AWAIHGIGGL WGSVAVGILA NPEVNGYAGL LFGNPQLLVS QLIAVASTTA DATA SEQUENCE YAFLVTLILA KAVDAAVGLR VSSQEEYVGL DLSQHEEVAY T 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N 2.053 117.753 115.700 0.000 0.000 3.600 2 S HA -0.097 4.333 4.470 -0.067 0.000 0.695 2 S C 0.244 174.850 174.600 0.010 0.000 0.535 2 S CA 0.534 58.737 58.200 0.006 0.000 1.453 2 S CB -0.334 62.870 63.200 0.007 0.000 0.928 2 S HN 0.552 nan 8.310 nan 0.000 1.029 3 D N 3.791 124.198 120.400 0.011 0.000 2.182 3 D HA -0.037 4.563 4.640 -0.067 0.000 0.201 3 D C 2.116 178.433 176.300 0.028 0.000 0.986 3 D CA 1.685 55.694 54.000 0.015 0.000 0.847 3 D CB -0.850 39.958 40.800 0.013 0.000 0.942 3 D HN 0.774 nan 8.370 nan 0.000 0.467 4 G N 0.954 109.772 108.800 0.030 0.000 2.418 4 G HA2 -0.271 3.649 3.960 -0.067 0.000 0.217 4 G HA3 -0.271 3.649 3.960 -0.067 0.000 0.217 4 G C 1.679 176.628 174.900 0.081 0.000 1.158 4 G CA 0.500 45.628 45.100 0.047 0.000 0.771 4 G HN 0.167 nan 8.290 nan 0.000 0.545 5 N N 0.324 119.062 118.700 0.064 0.000 2.142 5 N HA -0.082 4.618 4.740 -0.067 0.000 0.186 5 N C 2.316 177.863 175.510 0.061 0.000 1.023 5 N CA 0.996 54.096 53.050 0.083 0.000 0.852 5 N CB -0.538 37.975 38.487 0.042 0.000 0.998 5 N HN 0.186 nan 8.380 nan 0.000 0.424 6 V N 1.413 121.342 119.914 0.025 0.000 2.427 6 V HA -0.166 3.914 4.120 -0.067 0.000 0.248 6 V C 2.360 178.457 176.094 0.005 0.000 1.051 6 V CA 1.664 63.960 62.300 -0.007 0.000 1.048 6 V CB -0.973 30.844 31.823 -0.010 0.000 0.666 6 V HN 0.285 nan 8.190 nan 0.000 0.456 7 A N -0.468 122.383 122.820 0.053 0.000 1.883 7 A HA -0.291 3.989 4.320 -0.067 0.000 0.217 7 A C 2.187 179.856 177.584 0.141 0.000 1.186 7 A CA 2.029 54.114 52.037 0.081 0.000 0.624 7 A CB -0.909 18.149 19.000 0.097 0.000 0.822 7 A HN 0.780 nan 8.150 nan 0.000 0.444 8 W N 0.291 121.562 121.300 -0.048 0.000 2.388 8 W HA -0.157 4.459 4.660 -0.074 0.000 0.294 8 W C 1.384 177.841 176.519 -0.103 0.000 1.212 8 W CA 1.215 58.527 57.345 -0.054 0.000 1.271 8 W CB -0.006 29.428 29.460 -0.044 0.000 1.126 8 W HN 0.257 nan 8.180 nan 0.000 0.535 9 I N 0.858 121.248 120.570 -0.301 0.000 2.617 9 I HA -0.211 3.919 4.170 -0.067 0.000 0.256 9 I C 2.395 178.270 176.117 -0.403 0.000 1.167 9 I CA 0.988 61.959 61.300 -0.549 0.000 1.469 9 I CB -1.459 36.279 38.000 -0.438 0.000 1.098 9 I HN 0.080 nan 8.210 nan 0.000 0.436 10 L N 0.704 121.796 121.223 -0.218 0.000 2.056 10 L HA -0.165 4.134 4.340 -0.067 0.000 0.207 10 L C 2.760 179.536 176.870 -0.156 0.000 1.078 10 L CA 1.429 56.185 54.840 -0.141 0.000 0.749 10 L CB -0.513 41.505 42.059 -0.067 0.000 0.901 10 L HN 0.182 nan 8.230 nan 0.000 0.433 11 A N -1.009 121.707 122.820 -0.173 0.000 1.898 11 A HA -0.173 4.107 4.320 -0.067 0.000 0.216 11 A C 2.458 179.849 177.584 -0.322 0.000 1.181 11 A CA 1.902 53.840 52.037 -0.164 0.000 0.620 11 A CB -0.586 18.395 19.000 -0.032 0.000 0.819 11 A HN 0.360 nan 8.150 nan 0.000 0.442 12 S N -0.335 114.991 115.700 -0.622 0.000 2.399 12 S HA -0.123 4.307 4.470 -0.067 0.000 0.231 12 S C 1.983 176.470 174.600 -0.188 0.000 1.022 12 S CA 1.731 59.576 58.200 -0.592 0.000 0.983 12 S CB -0.463 62.180 63.200 -0.928 0.000 0.803 12 S HN 0.711 nan 8.310 nan 0.000 0.480 13 T N 2.199 116.669 114.554 -0.141 0.000 2.777 13 T HA -0.005 4.305 4.350 -0.067 0.000 0.266 13 T C 2.169 176.837 174.700 -0.055 0.000 1.040 13 T CA 1.166 63.276 62.100 0.017 0.000 1.141 13 T CB -0.441 68.421 68.868 -0.011 0.000 0.868 13 T HN 0.466 nan 8.240 nan 0.000 0.444 14 A N 1.299 124.071 122.820 -0.080 0.000 1.902 14 A HA 0.020 4.299 4.320 -0.067 0.000 0.217 14 A C 2.300 179.844 177.584 -0.068 0.000 1.181 14 A CA 1.163 53.166 52.037 -0.057 0.000 0.623 14 A CB -0.863 18.117 19.000 -0.032 0.000 0.818 14 A HN 0.465 nan 8.150 nan 0.000 0.443 15 L N -0.486 120.668 121.223 -0.116 0.000 2.046 15 L HA -0.172 4.128 4.340 -0.067 0.000 0.208 15 L C 2.481 179.267 176.870 -0.140 0.000 1.077 15 L CA 1.191 55.931 54.840 -0.167 0.000 0.747 15 L CB -0.556 41.348 42.059 -0.259 0.000 0.896 15 L HN 0.256 nan 8.230 nan 0.000 0.432 16 V N -0.509 119.324 119.914 -0.134 0.000 2.548 16 V HA -0.276 3.804 4.120 -0.067 0.000 0.249 16 V C 2.392 178.365 176.094 -0.201 0.000 1.055 16 V CA 1.405 63.591 62.300 -0.189 0.000 1.065 16 V CB -0.451 31.210 31.823 -0.269 0.000 0.681 16 V HN 0.482 nan 8.190 nan 0.000 0.462 17 M N 0.156 119.664 119.600 -0.153 0.000 2.159 17 M HA -0.146 4.294 4.480 -0.067 0.000 0.263 17 M C 2.111 178.322 176.300 -0.147 0.000 1.063 17 M CA 2.075 57.284 55.300 -0.151 0.000 1.110 17 M CB -0.695 31.843 32.600 -0.103 0.000 1.374 17 M HN 0.397 nan 8.290 nan 0.000 0.411 18 L N 1.093 122.260 121.223 -0.093 0.000 2.191 18 L HA -0.117 4.183 4.340 -0.067 0.000 0.212 18 L C 2.169 178.981 176.870 -0.096 0.000 1.103 18 L CA 1.590 56.404 54.840 -0.044 0.000 0.769 18 L CB -0.563 41.539 42.059 0.071 0.000 0.908 18 L HN 0.338 nan 8.230 nan 0.000 0.438 19 M N -2.221 117.286 119.600 -0.156 0.000 2.374 19 M HA -0.158 4.282 4.480 -0.067 0.000 0.264 19 M C 1.930 178.053 176.300 -0.296 0.000 1.067 19 M CA 0.945 56.111 55.300 -0.224 0.000 1.103 19 M CB -0.279 32.117 32.600 -0.341 0.000 1.402 19 M HN 0.150 nan 8.290 nan 0.000 0.444 20 V N 1.234 120.960 119.914 -0.312 0.000 2.229 20 V HA -0.159 3.921 4.120 -0.067 0.000 0.243 20 V C -0.521 175.285 176.094 -0.481 0.000 1.042 20 V CA 1.949 64.029 62.300 -0.366 0.000 1.000 20 V CB -2.131 29.487 31.823 -0.343 0.000 0.637 20 V HN 0.291 nan 8.190 nan 0.000 0.446 21 P HA -0.086 nan 4.420 nan 0.000 0.223 21 P C 1.728 178.533 177.300 -0.825 0.000 1.151 21 P CA 1.817 64.365 63.100 -0.919 0.000 0.787 21 P CB -0.259 30.865 31.700 -0.961 0.000 0.788 22 G N 0.727 109.304 108.800 -0.372 0.000 2.440 22 G HA2 -0.230 3.690 3.960 -0.067 0.000 0.218 22 G HA3 -0.230 3.690 3.960 -0.067 0.000 0.218 22 G C 1.705 176.499 174.900 -0.177 0.000 1.154 22 G CA 0.730 45.760 45.100 -0.116 0.000 0.767 22 G HN 0.172 nan 8.290 nan 0.000 0.552 23 V N 1.536 121.258 119.914 -0.319 0.000 2.343 23 V HA -0.068 4.012 4.120 -0.067 0.000 0.247 23 V C 3.146 179.014 176.094 -0.377 0.000 1.051 23 V CA 1.947 64.004 62.300 -0.405 0.000 1.036 23 V CB -1.017 30.526 31.823 -0.466 0.000 0.654 23 V HN 0.447 nan 8.190 nan 0.000 0.451 24 G N -0.498 108.068 108.800 -0.390 0.000 2.446 24 G HA2 -0.256 3.663 3.960 -0.067 0.000 0.217 24 G HA3 -0.256 3.663 3.960 -0.067 0.000 0.217 24 G C 1.535 176.364 174.900 -0.120 0.000 1.168 24 G CA 1.024 45.945 45.100 -0.299 0.000 0.771 24 G HN 0.515 nan 8.290 nan 0.000 0.551 25 F N -0.631 119.350 119.950 0.052 0.000 2.146 25 F HA 0.088 4.558 4.527 -0.095 0.000 0.298 25 F C 2.310 178.186 175.800 0.127 0.000 1.096 25 F CA 0.464 58.523 58.000 0.099 0.000 1.275 25 F CB -0.348 38.707 39.000 0.092 0.000 1.008 25 F HN 0.109 nan 8.300 nan 0.000 0.480 26 F N 0.441 120.456 119.950 0.109 0.000 2.095 26 F HA -0.298 4.187 4.527 -0.070 0.000 0.298 26 F C 2.157 178.050 175.800 0.156 0.000 1.104 26 F CA 1.557 59.590 58.000 0.054 0.000 1.232 26 F CB -0.785 38.148 39.000 -0.113 0.000 0.987 26 F HN -0.091 nan 8.300 nan 0.000 0.475 27 Y N 0.086 120.428 120.300 0.069 0.000 2.220 27 Y HA 0.085 4.601 4.550 -0.057 0.000 0.291 27 Y C 2.622 178.520 175.900 -0.003 0.000 1.129 27 Y CA 0.441 58.520 58.100 -0.036 0.000 1.161 27 Y CB -1.678 36.793 38.460 0.018 0.000 0.997 27 Y HN 0.133 nan 8.280 nan 0.000 0.522 28 A N 0.271 123.240 122.820 0.248 0.000 1.948 28 A HA -0.168 4.112 4.320 -0.067 0.000 0.220 28 A C 2.626 180.394 177.584 0.307 0.000 1.177 28 A CA 1.940 54.132 52.037 0.258 0.000 0.636 28 A CB -1.437 17.744 19.000 0.303 0.000 0.815 28 A HN 0.455 nan 8.150 nan 0.000 0.449 29 G N -1.207 107.689 108.800 0.161 0.000 2.471 29 G HA2 -0.098 3.822 3.960 -0.067 0.000 0.219 29 G HA3 -0.098 3.822 3.960 -0.067 0.000 0.219 29 G C 1.451 176.332 174.900 -0.032 0.000 1.125 29 G CA 0.985 46.063 45.100 -0.036 0.000 0.775 29 G HN 0.516 nan 8.290 nan 0.000 0.548 30 M N 0.413 120.019 119.600 0.010 0.000 2.509 30 M HA 0.182 4.622 4.480 -0.067 0.000 0.250 30 M C 0.976 177.306 176.300 0.050 0.000 1.132 30 M CA -0.007 55.286 55.300 -0.012 0.000 1.080 30 M CB 0.529 33.083 32.600 -0.078 0.000 1.408 30 M HN 0.132 nan 8.290 nan 0.000 0.484 31 V N -1.645 118.344 119.914 0.125 0.000 3.302 31 V HA 0.481 4.561 4.120 -0.067 0.000 0.316 31 V C 0.204 176.395 176.094 0.162 0.000 1.111 31 V CA -1.273 61.086 62.300 0.099 0.000 1.029 31 V CB 0.925 32.779 31.823 0.051 0.000 1.170 31 V HN 0.160 nan 8.190 nan 0.000 0.452 32 R N -0.003 120.538 120.500 0.068 0.000 2.641 32 R HA 0.299 4.599 4.340 -0.067 0.000 0.269 32 R C 1.666 177.908 176.300 -0.097 0.000 1.074 32 R CA 0.079 56.205 56.100 0.042 0.000 1.133 32 R CB 0.316 30.629 30.300 0.021 0.000 1.029 32 R HN 0.808 nan 8.270 nan 0.000 0.488 33 R N 2.389 122.813 120.500 -0.127 0.000 2.119 33 R HA -0.231 4.069 4.340 -0.067 0.000 0.246 33 R C 1.372 177.580 176.300 -0.153 0.000 1.146 33 R CA 2.318 58.262 56.100 -0.260 0.000 0.962 33 R CB -0.056 30.233 30.300 -0.019 0.000 0.863 33 R HN 0.580 nan 8.270 nan 0.000 0.442 34 K N -0.979 119.370 120.400 -0.085 0.000 2.574 34 K HA -0.039 4.241 4.320 -0.067 0.000 0.193 34 K C 0.383 176.946 176.600 -0.062 0.000 1.035 34 K CA 1.226 57.473 56.287 -0.067 0.000 0.982 34 K CB 0.165 32.623 32.500 -0.070 0.000 0.795 34 K HN 0.193 nan 8.250 nan 0.000 0.491 35 N N 0.034 118.687 118.700 -0.078 0.000 2.160 35 N HA 0.152 4.852 4.740 -0.067 0.000 0.226 35 N C 0.905 176.380 175.510 -0.059 0.000 1.256 35 N CA 0.426 53.448 53.050 -0.046 0.000 0.890 35 N CB 1.112 39.583 38.487 -0.026 0.000 1.116 35 N HN 0.247 nan 8.380 nan 0.000 0.517 36 A N 0.734 123.472 122.820 -0.136 0.000 1.865 36 A HA -0.094 4.186 4.320 -0.067 0.000 0.217 36 A C 2.212 179.765 177.584 -0.053 0.000 1.191 36 A CA 1.488 53.464 52.037 -0.102 0.000 0.623 36 A CB -0.670 18.183 19.000 -0.245 0.000 0.826 36 A HN 0.045 nan 8.150 nan 0.000 0.444 37 V N 0.809 120.648 119.914 -0.124 0.000 2.343 37 V HA -0.278 3.802 4.120 -0.067 0.000 0.247 37 V C 2.442 178.413 176.094 -0.205 0.000 1.051 37 V CA 2.387 64.589 62.300 -0.164 0.000 1.036 37 V CB -1.182 30.509 31.823 -0.220 0.000 0.654 37 V HN 0.794 nan 8.190 nan 0.000 0.451 38 N N -0.119 118.506 118.700 -0.125 0.000 2.069 38 N HA -0.245 4.455 4.740 -0.067 0.000 0.191 38 N C 1.716 177.207 175.510 -0.031 0.000 1.031 38 N CA 2.017 55.058 53.050 -0.015 0.000 0.852 38 N CB -0.276 38.298 38.487 0.145 0.000 1.018 38 N HN 0.296 nan 8.380 nan 0.000 0.423 39 M N 0.072 119.663 119.600 -0.016 0.000 2.117 39 M HA 0.030 4.470 4.480 -0.067 0.000 0.262 39 M C 1.626 177.929 176.300 0.004 0.000 1.065 39 M CA 1.341 56.641 55.300 0.001 0.000 1.114 39 M CB -0.271 32.364 32.600 0.059 0.000 1.361 39 M HN 0.309 nan 8.290 nan 0.000 0.408 40 I N -0.987 119.596 120.570 0.021 0.000 2.233 40 I HA -0.202 3.928 4.170 -0.067 0.000 0.243 40 I C 2.365 178.522 176.117 0.067 0.000 1.093 40 I CA 0.988 62.308 61.300 0.034 0.000 1.380 40 I CB -0.862 37.229 38.000 0.151 0.000 1.067 40 I HN 0.295 nan 8.210 nan 0.000 0.413 41 A N 1.290 124.110 122.820 0.000 0.000 1.948 41 A HA -0.207 4.072 4.320 -0.067 0.000 0.220 41 A C 2.327 179.951 177.584 0.066 0.000 1.177 41 A CA 1.590 53.629 52.037 0.003 0.000 0.636 41 A CB -0.999 17.839 19.000 -0.270 0.000 0.815 41 A HN 0.405 nan 8.150 nan 0.000 0.449 42 L N 0.356 121.563 121.223 -0.027 0.000 2.079 42 L HA -0.224 4.076 4.340 -0.067 0.000 0.210 42 L C 3.029 179.868 176.870 -0.052 0.000 1.081 42 L CA 1.695 56.459 54.840 -0.127 0.000 0.752 42 L CB -0.490 41.339 42.059 -0.383 0.000 0.896 42 L HN 0.668 nan 8.230 nan 0.000 0.433 43 S N -0.798 114.854 115.700 -0.080 0.000 2.406 43 S HA -0.119 4.311 4.470 -0.067 0.000 0.228 43 S C 1.854 176.351 174.600 -0.172 0.000 1.020 43 S CA 0.661 58.763 58.200 -0.164 0.000 0.965 43 S CB -0.686 62.319 63.200 -0.326 0.000 0.798 43 S HN 0.282 nan 8.310 nan 0.000 0.488 44 F N 1.699 121.595 119.950 -0.090 0.000 2.206 44 F HA 0.223 4.707 4.527 -0.072 0.000 0.298 44 F C 2.206 178.001 175.800 -0.007 0.000 1.090 44 F CA 0.894 58.858 58.000 -0.060 0.000 1.323 44 F CB -0.314 38.651 39.000 -0.057 0.000 1.028 44 F HN 0.164 nan 8.300 nan 0.000 0.492 45 I N -1.095 119.607 120.570 0.220 0.000 2.252 45 I HA -0.287 3.843 4.170 -0.067 0.000 0.245 45 I C 2.365 178.585 176.117 0.173 0.000 1.102 45 I CA 1.064 62.486 61.300 0.203 0.000 1.385 45 I CB -0.581 37.580 38.000 0.268 0.000 1.064 45 I HN -0.001 nan 8.210 nan 0.000 0.414 46 S N 0.897 116.711 115.700 0.189 0.000 2.370 46 S HA -0.198 4.232 4.470 -0.067 0.000 0.226 46 S C 1.898 176.497 174.600 -0.001 0.000 1.033 46 S CA 1.399 59.672 58.200 0.122 0.000 1.011 46 S CB -0.396 62.868 63.200 0.107 0.000 0.852 46 S HN 0.299 nan 8.310 nan 0.000 0.457 47 L N 1.854 123.056 121.223 -0.034 0.000 2.005 47 L HA 0.030 4.330 4.340 -0.067 0.000 0.207 47 L C 1.951 178.809 176.870 -0.021 0.000 1.072 47 L CA 1.581 56.379 54.840 -0.071 0.000 0.744 47 L CB -0.660 41.338 42.059 -0.102 0.000 0.895 47 L HN 0.278 nan 8.230 nan 0.000 0.433 48 I N -0.730 119.861 120.570 0.034 0.000 2.163 48 I HA -0.322 3.808 4.170 -0.067 0.000 0.243 48 I C 2.309 178.442 176.117 0.027 0.000 1.085 48 I CA 1.038 62.362 61.300 0.042 0.000 1.347 48 I CB -0.430 37.611 38.000 0.069 0.000 1.044 48 I HN 0.247 nan 8.210 nan 0.000 0.408 49 I N 0.561 121.147 120.570 0.026 0.000 2.226 49 I HA -0.226 3.904 4.170 -0.067 0.000 0.245 49 I C 2.626 178.746 176.117 0.004 0.000 1.100 49 I CA 1.770 63.076 61.300 0.011 0.000 1.374 49 I CB -1.731 36.260 38.000 -0.015 0.000 1.057 49 I HN 0.250 nan 8.210 nan 0.000 0.413 50 T N 1.045 115.585 114.554 -0.022 0.000 2.746 50 T HA -0.090 4.220 4.350 -0.067 0.000 0.267 50 T C 2.236 176.944 174.700 0.014 0.000 1.039 50 T CA 1.109 63.187 62.100 -0.037 0.000 1.142 50 T CB -0.361 68.425 68.868 -0.136 0.000 0.866 50 T HN 0.093 nan 8.240 nan 0.000 0.444 51 V N 1.685 121.598 119.914 -0.002 0.000 2.287 51 V HA -0.158 3.922 4.120 -0.067 0.000 0.248 51 V C 2.479 178.634 176.094 0.102 0.000 1.053 51 V CA 1.600 63.923 62.300 0.038 0.000 1.027 51 V CB -0.703 31.126 31.823 0.011 0.000 0.646 51 V HN 0.447 nan 8.190 nan 0.000 0.447 52 L N -0.890 120.376 121.223 0.071 0.000 2.005 52 L HA -0.167 4.133 4.340 -0.067 0.000 0.207 52 L C 2.423 179.364 176.870 0.118 0.000 1.072 52 L CA 1.529 56.415 54.840 0.076 0.000 0.744 52 L CB -0.650 41.431 42.059 0.036 0.000 0.895 52 L HN 0.277 nan 8.230 nan 0.000 0.433 53 L N -1.412 119.864 121.223 0.087 0.000 2.083 53 L HA -0.246 4.054 4.340 -0.067 0.000 0.209 53 L C 2.534 179.350 176.870 -0.089 0.000 1.083 53 L CA 1.363 56.194 54.840 -0.015 0.000 0.752 53 L CB -0.629 41.384 42.059 -0.076 0.000 0.899 53 L HN 0.513 nan 8.230 nan 0.000 0.433 54 W N 1.996 123.219 121.300 -0.130 0.000 2.354 54 W HA -0.239 4.385 4.660 -0.059 0.000 0.315 54 W C 2.505 179.038 176.519 0.024 0.000 1.206 54 W CA 2.327 59.634 57.345 -0.063 0.000 1.290 54 W CB -0.053 29.396 29.460 -0.019 0.000 1.152 54 W HN 0.220 nan 8.180 nan 0.000 0.489 55 I N -2.075 118.623 120.570 0.212 0.000 2.315 55 I HA -0.240 3.890 4.170 -0.067 0.000 0.248 55 I C 2.469 178.692 176.117 0.177 0.000 1.117 55 I CA 1.397 62.782 61.300 0.142 0.000 1.404 55 I CB -1.420 36.667 38.000 0.144 0.000 1.071 55 I HN -0.137 nan 8.210 nan 0.000 0.419 56 F N 2.946 122.900 119.950 0.007 0.000 2.075 56 F HA -0.217 4.270 4.527 -0.068 0.000 0.297 56 F C 1.916 177.800 175.800 0.140 0.000 1.113 56 F CA 1.985 60.029 58.000 0.074 0.000 1.218 56 F CB -0.386 38.682 39.000 0.112 0.000 0.984 56 F HN 0.496 nan 8.300 nan 0.000 0.472 57 Y N -4.025 116.202 120.300 -0.121 0.000 2.690 57 Y HA 0.395 4.906 4.550 -0.065 0.000 0.306 57 Y C 1.707 177.462 175.900 -0.241 0.000 0.927 57 Y CA 0.051 57.984 58.100 -0.278 0.000 1.039 57 Y CB -1.023 37.126 38.460 -0.517 0.000 1.437 57 Y HN -0.125 nan 8.280 nan 0.000 0.585 58 G N 1.326 109.688 108.800 -0.731 0.000 2.440 58 G HA2 -0.364 3.556 3.960 -0.067 0.000 0.218 58 G HA3 -0.364 3.556 3.960 -0.067 0.000 0.218 58 G C 1.375 175.754 174.900 -0.867 0.000 1.154 58 G CA 1.637 46.399 45.100 -0.564 0.000 0.767 58 G HN 0.535 nan 8.290 nan 0.000 0.552 59 Y N 1.610 121.104 120.300 -1.344 0.000 2.181 59 Y HA -0.097 4.413 4.550 -0.066 0.000 0.288 59 Y C 3.077 178.756 175.900 -0.368 0.000 1.146 59 Y CA 1.641 58.928 58.100 -1.355 0.000 1.164 59 Y CB -0.626 37.230 38.460 -1.005 0.000 0.982 59 Y HN 0.232 nan 8.280 nan 0.000 0.515 60 S N -0.857 114.661 115.700 -0.304 0.000 2.356 60 S HA -0.154 4.276 4.470 -0.067 0.000 0.223 60 S C 2.043 176.513 174.600 -0.217 0.000 1.032 60 S CA 1.542 59.656 58.200 -0.144 0.000 1.005 60 S CB -0.803 62.393 63.200 -0.008 0.000 0.867 60 S HN 0.298 nan 8.310 nan 0.000 0.449 61 V N 1.391 121.177 119.914 -0.212 0.000 2.720 61 V HA -0.085 3.995 4.120 -0.067 0.000 0.256 61 V C 2.387 178.312 176.094 -0.282 0.000 1.082 61 V CA 1.926 64.099 62.300 -0.211 0.000 1.101 61 V CB -0.690 31.065 31.823 -0.112 0.000 0.693 61 V HN 0.452 nan 8.190 nan 0.000 0.479 62 S N -0.820 114.677 115.700 -0.338 0.000 2.387 62 S HA 0.151 4.580 4.470 -0.067 0.000 0.221 62 S C 1.200 175.500 174.600 -0.501 0.000 1.041 62 S CA 0.851 58.789 58.200 -0.436 0.000 0.959 62 S CB -0.106 62.814 63.200 -0.467 0.000 0.843 62 S HN 0.585 nan 8.310 nan 0.000 0.488 63 F N 1.522 121.388 119.950 -0.141 0.000 2.698 63 F HA 0.440 4.927 4.527 -0.067 0.000 0.304 63 F C 1.282 177.108 175.800 0.042 0.000 1.108 63 F CA -0.737 57.259 58.000 -0.005 0.000 1.263 63 F CB 0.025 38.991 39.000 -0.057 0.000 1.013 63 F HN 0.147 nan 8.300 nan 0.000 0.532 64 G N -0.124 108.703 108.800 0.044 0.000 2.525 64 G HA2 0.135 4.055 3.960 -0.067 0.000 0.287 64 G HA3 0.135 4.055 3.960 -0.067 0.000 0.287 64 G C -0.338 174.514 174.900 -0.080 0.000 1.350 64 G CA -0.867 44.156 45.100 -0.129 0.000 1.039 64 G HN 0.233 nan 8.290 nan 0.000 0.513 65 N N 1.054 119.639 118.700 -0.192 0.000 2.301 65 N HA -0.022 4.678 4.740 -0.067 0.000 0.267 65 N C -0.206 175.286 175.510 -0.031 0.000 1.304 65 N CA 0.300 53.297 53.050 -0.089 0.000 0.851 65 N CB 0.570 38.981 38.487 -0.127 0.000 1.070 65 N HN 0.468 nan 8.380 nan 0.000 0.483 66 D N 2.615 123.066 120.400 0.084 0.000 2.389 66 D HA 0.107 4.707 4.640 -0.067 0.000 0.247 66 D C -0.632 175.697 176.300 0.049 0.000 1.128 66 D CA -0.243 53.849 54.000 0.153 0.000 0.884 66 D CB 0.673 41.645 40.800 0.287 0.000 1.194 66 D HN 0.382 nan 8.370 nan 0.000 0.441 67 I N 0.317 120.891 120.570 0.007 0.000 2.411 67 I HA 0.244 4.374 4.170 -0.067 0.000 0.284 67 I C 0.214 176.342 176.117 0.019 0.000 1.012 67 I CA -0.401 60.894 61.300 -0.008 0.000 1.119 67 I CB 1.617 39.587 38.000 -0.050 0.000 1.261 67 I HN 0.355 nan 8.210 nan 0.000 0.448 68 S N 4.131 119.842 115.700 0.018 0.000 3.358 68 S HA -0.199 4.231 4.470 -0.067 0.000 0.309 68 S C 1.419 176.035 174.600 0.026 0.000 1.247 68 S CA 1.534 59.734 58.200 0.000 0.000 0.961 68 S CB -1.855 61.325 63.200 -0.033 0.000 1.074 68 S HN 2.349 nan 8.310 nan 0.000 0.625 69 G N 0.429 109.305 108.800 0.126 0.000 2.189 69 G HA2 -0.388 3.532 3.960 -0.067 0.000 0.267 69 G HA3 -0.388 3.532 3.960 -0.067 0.000 0.267 69 G C 0.566 175.677 174.900 0.353 0.000 0.975 69 G CA 0.663 45.898 45.100 0.226 0.000 0.644 69 G HN 1.230 nan 8.290 nan 0.000 0.537 70 I N -2.473 118.260 120.570 0.270 0.000 3.939 70 I HA 0.671 4.801 4.170 -0.067 0.000 0.313 70 I C 0.623 177.060 176.117 0.535 0.000 1.274 70 I CA 0.232 61.796 61.300 0.440 0.000 1.301 70 I CB -0.195 37.919 38.000 0.189 0.000 1.105 70 I HN 0.243 nan 8.210 nan 0.000 0.427 71 I N 0.145 120.743 120.570 0.047 0.000 3.066 71 I HA 0.733 4.862 4.170 -0.067 0.000 0.307 71 I C -0.232 175.347 176.117 -0.895 0.000 1.366 71 I CA -0.330 60.725 61.300 -0.408 0.000 0.972 71 I CB 2.053 39.972 38.000 -0.134 0.000 1.307 71 I HN 0.070 nan 8.210 nan 0.000 0.470 72 G N 1.467 109.768 108.800 -0.832 0.000 2.462 72 G HA2 0.613 4.533 3.960 -0.067 0.000 0.319 72 G HA3 0.613 4.533 3.960 -0.067 0.000 0.319 72 G C -0.109 174.619 174.900 -0.287 0.000 1.171 72 G CA -0.198 44.587 45.100 -0.526 0.000 0.920 72 G HN 0.933 nan 8.290 nan 0.000 0.499 73 G N -1.383 107.285 108.800 -0.219 0.000 2.494 73 G HA2 0.403 4.323 3.960 -0.067 0.000 0.270 73 G HA3 0.403 4.323 3.960 -0.067 0.000 0.270 73 G C 0.437 175.226 174.900 -0.184 0.000 1.423 73 G CA -0.715 44.275 45.100 -0.184 0.000 1.055 73 G HN 0.519 nan 8.290 nan 0.000 0.536 74 L N 1.153 122.278 121.223 -0.163 0.000 2.965 74 L HA 0.156 4.456 4.340 -0.067 0.000 0.254 74 L C 1.806 178.602 176.870 -0.123 0.000 1.220 74 L CA -0.196 54.562 54.840 -0.137 0.000 1.023 74 L CB -0.015 41.963 42.059 -0.134 0.000 1.355 74 L HN 0.594 nan 8.230 nan 0.000 0.545 75 N N 0.035 118.609 118.700 -0.211 0.000 2.453 75 N HA -0.228 4.472 4.740 -0.067 0.000 0.183 75 N C 0.991 176.436 175.510 -0.110 0.000 1.041 75 N CA 1.271 54.184 53.050 -0.228 0.000 0.900 75 N CB -0.154 38.100 38.487 -0.387 0.000 0.961 75 N HN 0.502 nan 8.380 nan 0.000 0.443 76 Y N 0.532 120.838 120.300 0.011 0.000 2.555 76 Y HA 0.438 4.949 4.550 -0.066 0.000 0.259 76 Y C 1.162 177.103 175.900 0.069 0.000 1.179 76 Y CA -0.967 57.178 58.100 0.074 0.000 1.230 76 Y CB 0.486 39.023 38.460 0.130 0.000 1.146 76 Y HN 0.043 nan 8.280 nan 0.000 0.526 77 A N 1.038 123.944 122.820 0.143 0.000 2.540 77 A HA 0.107 4.387 4.320 -0.067 0.000 0.239 77 A C 1.004 178.675 177.584 0.145 0.000 1.061 77 A CA -0.028 52.061 52.037 0.087 0.000 0.758 77 A CB 0.105 19.100 19.000 -0.009 0.000 0.991 77 A HN 0.547 nan 8.150 nan 0.000 0.502 78 L N 1.687 123.020 121.223 0.184 0.000 4.001 78 L HA -0.216 4.084 4.340 -0.067 0.000 0.413 78 L C 0.896 177.848 176.870 0.137 0.000 1.185 78 L CA 1.496 56.453 54.840 0.195 0.000 0.963 78 L CB -2.003 40.177 42.059 0.202 0.000 1.976 78 L HN 1.048 nan 8.230 nan 0.000 0.939 79 L N -1.837 119.469 121.223 0.138 0.000 4.429 79 L HA -0.235 4.065 4.340 -0.067 0.000 0.422 79 L C 0.957 177.897 176.870 0.118 0.000 1.149 79 L CA 0.948 55.847 54.840 0.098 0.000 0.972 79 L CB -1.605 40.469 42.059 0.025 0.000 2.059 79 L HN 0.569 nan 8.230 nan 0.000 0.870 80 S N 0.742 116.538 115.700 0.160 0.000 2.546 80 S HA 0.366 4.796 4.470 -0.067 0.000 0.290 80 S C 1.409 176.141 174.600 0.221 0.000 1.262 80 S CA 1.048 59.340 58.200 0.153 0.000 1.083 80 S CB 0.666 63.947 63.200 0.135 0.000 0.859 80 S HN 1.025 nan 8.310 nan 0.000 0.495 81 G N 3.054 111.948 108.800 0.157 0.000 2.147 81 G HA2 -0.199 3.721 3.960 -0.067 0.000 0.244 81 G HA3 -0.199 3.721 3.960 -0.067 0.000 0.244 81 G C -0.092 174.879 174.900 0.118 0.000 1.005 81 G CA 0.097 45.307 45.100 0.183 0.000 0.713 81 G HN 1.105 nan 8.290 nan 0.000 0.515 82 V N 0.567 120.488 119.914 0.011 0.000 2.350 82 V HA 0.687 4.767 4.120 -0.067 0.000 0.285 82 V C 0.298 176.348 176.094 -0.073 0.000 1.014 82 V CA -0.327 61.899 62.300 -0.123 0.000 0.831 82 V CB 1.422 33.118 31.823 -0.211 0.000 1.000 82 V HN 0.386 nan 8.190 nan 0.000 0.433 83 K N 2.240 122.604 120.400 -0.059 0.000 2.469 83 K HA 0.788 5.068 4.320 -0.067 0.000 0.268 83 K C 0.684 177.260 176.600 -0.040 0.000 1.027 83 K CA -0.281 55.983 56.287 -0.039 0.000 0.893 83 K CB 2.314 34.807 32.500 -0.013 0.000 1.460 83 K HN 0.801 nan 8.250 nan 0.000 0.449 84 G N 1.209 109.990 108.800 -0.031 0.000 2.611 84 G HA2 -0.376 3.544 3.960 -0.067 0.000 0.301 84 G HA3 -0.376 3.544 3.960 -0.067 0.000 0.301 84 G C 0.673 175.551 174.900 -0.037 0.000 1.233 84 G CA 0.756 45.839 45.100 -0.029 0.000 0.993 84 G HN 0.752 nan 8.290 nan 0.000 0.553 85 E N 0.636 120.815 120.200 -0.036 0.000 2.268 85 E HA -0.050 4.260 4.350 -0.067 0.000 0.195 85 E C 1.925 178.509 176.600 -0.027 0.000 0.995 85 E CA 0.972 57.350 56.400 -0.036 0.000 0.836 85 E CB -0.138 29.537 29.700 -0.042 0.000 0.763 85 E HN 0.491 nan 8.360 nan 0.000 0.491 86 D N 0.845 121.220 120.400 -0.042 0.000 2.178 86 D HA -0.108 4.492 4.640 -0.067 0.000 0.201 86 D C 1.883 178.138 176.300 -0.075 0.000 0.980 86 D CA 0.625 54.604 54.000 -0.034 0.000 0.842 86 D CB -0.065 40.688 40.800 -0.079 0.000 0.948 86 D HN 0.147 nan 8.370 nan 0.000 0.472 87 L N -0.068 121.095 121.223 -0.100 0.000 2.093 87 L HA -0.123 4.177 4.340 -0.067 0.000 0.208 87 L C 2.147 178.953 176.870 -0.106 0.000 1.085 87 L CA 0.399 55.157 54.840 -0.135 0.000 0.755 87 L CB -0.109 41.894 42.059 -0.093 0.000 0.904 87 L HN 0.115 nan 8.230 nan 0.000 0.435 88 L N -0.907 120.281 121.223 -0.057 0.000 2.109 88 L HA -0.200 4.100 4.340 -0.067 0.000 0.207 88 L C 2.207 179.062 176.870 -0.025 0.000 1.086 88 L CA 1.624 56.434 54.840 -0.051 0.000 0.760 88 L CB -0.691 41.336 42.059 -0.054 0.000 0.910 88 L HN 0.128 nan 8.230 nan 0.000 0.437 89 F N -0.585 119.277 119.950 -0.146 0.000 2.146 89 F HA -0.232 4.257 4.527 -0.065 0.000 0.298 89 F C 2.458 178.180 175.800 -0.130 0.000 1.096 89 F CA 1.931 59.845 58.000 -0.142 0.000 1.275 89 F CB -0.356 38.530 39.000 -0.189 0.000 1.008 89 F HN 0.157 nan 8.300 nan 0.000 0.480 90 M N -0.103 119.338 119.600 -0.266 0.000 2.065 90 M HA -0.240 4.200 4.480 -0.067 0.000 0.259 90 M C 2.124 178.345 176.300 -0.132 0.000 1.069 90 M CA 1.856 56.891 55.300 -0.442 0.000 1.110 90 M CB -0.708 31.383 32.600 -0.847 0.000 1.328 90 M HN 0.251 nan 8.290 nan 0.000 0.405 91 M N -0.631 118.888 119.600 -0.134 0.000 2.080 91 M HA -0.235 4.205 4.480 -0.067 0.000 0.260 91 M C 2.213 178.446 176.300 -0.111 0.000 1.068 91 M CA 1.772 57.016 55.300 -0.094 0.000 1.109 91 M CB -1.598 30.960 32.600 -0.069 0.000 1.342 91 M HN 0.396 nan 8.290 nan 0.000 0.405 92 Y N 1.423 121.566 120.300 -0.263 0.000 2.145 92 Y HA -0.251 4.255 4.550 -0.073 0.000 0.286 92 Y C 2.394 178.130 175.900 -0.272 0.000 1.145 92 Y CA 1.768 59.713 58.100 -0.259 0.000 1.148 92 Y CB -0.515 37.765 38.460 -0.300 0.000 0.981 92 Y HN 0.280 nan 8.280 nan 0.000 0.507 93 Q N -0.161 119.317 119.800 -0.536 0.000 2.170 93 Q HA -0.228 4.072 4.340 -0.067 0.000 0.203 93 Q C 2.510 178.130 176.000 -0.633 0.000 0.976 93 Q CA 1.741 57.197 55.803 -0.579 0.000 0.858 93 Q CB -0.582 27.918 28.738 -0.397 0.000 0.907 93 Q HN 0.665 nan 8.270 nan 0.000 0.433 94 M N -0.456 118.664 119.600 -0.800 0.000 2.108 94 M HA -0.192 4.248 4.480 -0.067 0.000 0.261 94 M C 1.563 177.410 176.300 -0.756 0.000 1.066 94 M CA 1.360 55.864 55.300 -1.326 0.000 1.107 94 M CB 0.038 32.173 32.600 -0.776 0.000 1.356 94 M HN 0.106 nan 8.290 nan 0.000 0.406 95 M N -0.585 118.751 119.600 -0.440 0.000 2.296 95 M HA -0.096 4.344 4.480 -0.067 0.000 0.265 95 M C 1.857 177.974 176.300 -0.304 0.000 1.064 95 M CA 1.396 56.500 55.300 -0.326 0.000 1.109 95 M CB -1.383 31.065 32.600 -0.253 0.000 1.396 95 M HN 0.264 nan 8.290 nan 0.000 0.430 96 F N 0.833 120.493 119.950 -0.483 0.000 2.146 96 F HA -0.076 4.416 4.527 -0.058 0.000 0.298 96 F C 2.604 178.207 175.800 -0.328 0.000 1.096 96 F CA 1.369 59.187 58.000 -0.302 0.000 1.275 96 F CB -1.040 37.816 39.000 -0.239 0.000 1.008 96 F HN 0.163 nan 8.300 nan 0.000 0.480 97 A N -0.061 122.499 122.820 -0.434 0.000 1.877 97 A HA -0.077 4.203 4.320 -0.067 0.000 0.216 97 A C 2.436 179.704 177.584 -0.526 0.000 1.186 97 A CA 1.817 53.312 52.037 -0.902 0.000 0.620 97 A CB -1.333 17.050 19.000 -1.027 0.000 0.822 97 A HN 0.299 nan 8.150 nan 0.000 0.443 98 A N -0.577 121.999 122.820 -0.407 0.000 1.877 98 A HA -0.030 4.250 4.320 -0.067 0.000 0.216 98 A C 2.234 179.665 177.584 -0.254 0.000 1.186 98 A CA 1.867 53.732 52.037 -0.286 0.000 0.620 98 A CB -1.009 17.831 19.000 -0.266 0.000 0.822 98 A HN 0.414 nan 8.150 nan 0.000 0.443 99 V N -0.113 119.636 119.914 -0.275 0.000 2.407 99 V HA -0.233 3.847 4.120 -0.067 0.000 0.248 99 V C 2.745 178.689 176.094 -0.250 0.000 1.055 99 V CA 2.449 64.576 62.300 -0.289 0.000 1.049 99 V CB -1.271 30.345 31.823 -0.344 0.000 0.662 99 V HN 0.633 nan 8.190 nan 0.000 0.455 100 T N 0.524 114.961 114.554 -0.195 0.000 2.684 100 T HA -0.145 4.165 4.350 -0.067 0.000 0.267 100 T C 1.889 176.500 174.700 -0.149 0.000 1.036 100 T CA 1.598 63.631 62.100 -0.111 0.000 1.148 100 T CB -0.245 68.656 68.868 0.055 0.000 0.863 100 T HN 0.208 nan 8.240 nan 0.000 0.436 101 I N 1.757 122.235 120.570 -0.154 0.000 2.226 101 I HA -0.126 4.004 4.170 -0.067 0.000 0.245 101 I C 2.905 178.992 176.117 -0.050 0.000 1.100 101 I CA 1.113 62.338 61.300 -0.126 0.000 1.374 101 I CB -1.674 36.285 38.000 -0.069 0.000 1.057 101 I HN 0.196 nan 8.210 nan 0.000 0.413 102 A N 1.138 123.909 122.820 -0.083 0.000 1.902 102 A HA -0.155 4.125 4.320 -0.067 0.000 0.217 102 A C 2.373 179.948 177.584 -0.016 0.000 1.181 102 A CA 1.263 53.257 52.037 -0.070 0.000 0.623 102 A CB -0.765 18.129 19.000 -0.177 0.000 0.818 102 A HN 0.369 nan 8.150 nan 0.000 0.443 103 I N -0.647 119.864 120.570 -0.099 0.000 2.264 103 I HA -0.249 3.881 4.170 -0.067 0.000 0.248 103 I C 2.375 178.544 176.117 0.088 0.000 1.111 103 I CA 1.162 62.436 61.300 -0.042 0.000 1.382 103 I CB -0.304 37.509 38.000 -0.311 0.000 1.060 103 I HN 0.373 nan 8.210 nan 0.000 0.418 104 L N 1.088 122.282 121.223 -0.048 0.000 2.131 104 L HA -0.186 4.114 4.340 -0.067 0.000 0.210 104 L C 2.645 179.481 176.870 -0.057 0.000 1.092 104 L CA 2.391 57.170 54.840 -0.103 0.000 0.759 104 L CB -1.164 40.713 42.059 -0.304 0.000 0.903 104 L HN 0.424 nan 8.230 nan 0.000 0.435 105 T N -4.066 110.477 114.554 -0.019 0.000 3.052 105 T HA -0.190 4.120 4.350 -0.067 0.000 0.270 105 T C 2.083 176.651 174.700 -0.220 0.000 1.147 105 T CA 1.189 63.210 62.100 -0.131 0.000 1.089 105 T CB -0.862 67.897 68.868 -0.181 0.000 0.875 105 T HN 0.428 nan 8.240 nan 0.000 0.541 106 S N 1.693 117.225 115.700 -0.280 0.000 2.370 106 S HA -0.056 4.374 4.470 -0.067 0.000 0.226 106 S C 2.403 176.838 174.600 -0.275 0.000 1.033 106 S CA 1.229 59.124 58.200 -0.508 0.000 1.011 106 S CB -0.908 62.081 63.200 -0.351 0.000 0.852 106 S HN 0.800 nan 8.310 nan 0.000 0.457 107 A N 1.137 123.860 122.820 -0.162 0.000 2.119 107 A HA 0.190 4.470 4.320 -0.067 0.000 0.217 107 A C 1.873 179.378 177.584 -0.130 0.000 1.153 107 A CA 1.121 53.084 52.037 -0.124 0.000 0.692 107 A CB -0.707 18.250 19.000 -0.072 0.000 0.799 107 A HN 0.889 nan 8.150 nan 0.000 0.458 108 I N -4.122 116.365 120.570 -0.139 0.000 3.974 108 I HA 0.543 4.673 4.170 -0.067 0.000 0.334 108 I C 0.725 176.760 176.117 -0.137 0.000 1.437 108 I CA -0.438 60.791 61.300 -0.119 0.000 1.113 108 I CB -0.016 37.930 38.000 -0.090 0.000 1.063 108 I HN 0.084 nan 8.210 nan 0.000 0.400 109 A N 2.051 124.772 122.820 -0.166 0.000 2.566 109 A HA 0.055 4.335 4.320 -0.067 0.000 0.245 109 A C 1.050 178.575 177.584 -0.099 0.000 1.056 109 A CA 0.746 52.694 52.037 -0.148 0.000 0.757 109 A CB -0.334 18.559 19.000 -0.178 0.000 0.979 109 A HN 0.722 nan 8.150 nan 0.000 0.508 110 E N 0.117 120.275 120.200 -0.070 0.000 3.673 110 E HA -0.256 4.054 4.350 -0.067 0.000 0.309 110 E C 0.582 177.164 176.600 -0.031 0.000 0.819 110 E CA 1.145 57.521 56.400 -0.040 0.000 1.111 110 E CB -0.842 28.841 29.700 -0.028 0.000 1.561 110 E HN 0.934 nan 8.360 nan 0.000 0.450 111 R N -1.277 119.197 120.500 -0.043 0.000 2.493 111 R HA 0.561 4.861 4.340 -0.067 0.000 0.404 111 R C -0.610 175.674 176.300 -0.026 0.000 0.834 111 R CA 0.506 56.589 56.100 -0.028 0.000 1.056 111 R CB -0.076 30.209 30.300 -0.025 0.000 1.620 111 R HN 0.087 nan 8.270 nan 0.000 0.570 112 A N 1.310 124.111 122.820 -0.031 0.000 2.356 112 A HA 0.670 4.950 4.320 -0.067 0.000 0.323 112 A C -0.690 176.892 177.584 -0.003 0.000 1.119 112 A CA -0.758 51.272 52.037 -0.011 0.000 0.790 112 A CB 1.393 20.389 19.000 -0.007 0.000 1.273 112 A HN 0.243 nan 8.150 nan 0.000 0.452 113 K N 1.260 121.671 120.400 0.018 0.000 2.322 113 K HA 0.275 4.555 4.320 -0.067 0.000 0.283 113 K C 0.812 177.447 176.600 0.059 0.000 1.042 113 K CA -0.456 55.840 56.287 0.015 0.000 0.958 113 K CB 1.406 33.917 32.500 0.018 0.000 0.984 113 K HN 0.405 nan 8.250 nan 0.000 0.473 114 V N 2.130 122.065 119.914 0.035 0.000 2.332 114 V HA -0.314 3.766 4.120 -0.067 0.000 0.248 114 V C 2.358 178.550 176.094 0.162 0.000 1.055 114 V CA 2.445 64.816 62.300 0.118 0.000 1.038 114 V CB -0.618 31.235 31.823 0.050 0.000 0.651 114 V HN 0.971 nan 8.190 nan 0.000 0.450 115 S N 0.000 115.748 115.700 0.079 0.000 2.370 115 S HA -0.230 4.200 4.470 -0.067 0.000 0.226 115 S C 2.027 176.664 174.600 0.062 0.000 1.033 115 S CA 1.860 60.097 58.200 0.062 0.000 1.011 115 S CB -0.690 62.529 63.200 0.032 0.000 0.852 115 S HN 0.534 nan 8.310 nan 0.000 0.457 116 S N 1.462 117.205 115.700 0.072 0.000 2.383 116 S HA 0.056 4.486 4.470 -0.067 0.000 0.227 116 S C 1.381 176.031 174.600 0.083 0.000 1.026 116 S CA 1.100 59.338 58.200 0.064 0.000 0.981 116 S CB -0.631 62.604 63.200 0.059 0.000 0.818 116 S HN 0.627 nan 8.310 nan 0.000 0.472 117 F N 2.524 122.475 119.950 0.002 0.000 2.134 117 F HA -0.047 4.439 4.527 -0.068 0.000 0.299 117 F C 1.747 177.556 175.800 0.014 0.000 1.097 117 F CA 1.004 59.003 58.000 -0.002 0.000 1.264 117 F CB -0.463 38.533 39.000 -0.007 0.000 1.001 117 F HN 0.104 nan 8.300 nan 0.000 0.479 118 I N -0.237 120.199 120.570 -0.224 0.000 2.179 118 I HA -0.270 3.860 4.170 -0.067 0.000 0.242 118 I C 2.382 178.379 176.117 -0.199 0.000 1.088 118 I CA 1.126 62.251 61.300 -0.291 0.000 1.357 118 I CB -0.613 37.356 38.000 -0.052 0.000 1.051 118 I HN 0.275 nan 8.210 nan 0.000 0.409 119 L N 0.730 121.903 121.223 -0.083 0.000 1.989 119 L HA -0.221 4.079 4.340 -0.067 0.000 0.211 119 L C 2.284 179.142 176.870 -0.019 0.000 1.071 119 L CA 1.829 56.655 54.840 -0.023 0.000 0.749 119 L CB -0.814 41.252 42.059 0.012 0.000 0.890 119 L HN 0.165 nan 8.230 nan 0.000 0.431 120 L N -0.989 120.210 121.223 -0.040 0.000 2.046 120 L HA -0.163 4.137 4.340 -0.067 0.000 0.208 120 L C 2.463 179.333 176.870 0.000 0.000 1.077 120 L CA 2.058 56.901 54.840 0.006 0.000 0.747 120 L CB -0.952 41.112 42.059 0.008 0.000 0.896 120 L HN 0.327 nan 8.230 nan 0.000 0.432 121 S N -0.219 115.356 115.700 -0.209 0.000 2.368 121 S HA -0.140 4.290 4.470 -0.067 0.000 0.225 121 S C 2.087 176.687 174.600 -0.000 0.000 1.030 121 S CA 1.120 59.196 58.200 -0.206 0.000 0.999 121 S CB -0.583 62.251 63.200 -0.610 0.000 0.844 121 S HN 0.691 nan 8.310 nan 0.000 0.459 122 A N 1.268 124.075 122.820 -0.020 0.000 1.933 122 A HA 0.018 4.298 4.320 -0.067 0.000 0.218 122 A C 2.100 179.758 177.584 0.122 0.000 1.175 122 A CA 1.073 53.145 52.037 0.058 0.000 0.628 122 A CB -0.644 18.394 19.000 0.063 0.000 0.814 122 A HN 0.452 nan 8.150 nan 0.000 0.444 123 L N -2.948 118.373 121.223 0.163 0.000 2.056 123 L HA -0.169 4.131 4.340 -0.067 0.000 0.207 123 L C 2.516 179.566 176.870 0.299 0.000 1.078 123 L CA 1.425 56.425 54.840 0.267 0.000 0.749 123 L CB -0.471 41.756 42.059 0.279 0.000 0.901 123 L HN 0.709 nan 8.230 nan 0.000 0.433 124 W N 0.135 121.485 121.300 0.083 0.000 2.379 124 W HA -0.210 4.410 4.660 -0.067 0.000 0.307 124 W C 2.412 178.959 176.519 0.046 0.000 1.200 124 W CA 1.033 58.418 57.345 0.067 0.000 1.297 124 W CB -0.022 29.450 29.460 0.020 0.000 1.140 124 W HN -0.031 nan 8.180 nan 0.000 0.507 125 L N 0.339 121.726 121.223 0.273 0.000 2.042 125 L HA -0.205 4.095 4.340 -0.067 0.000 0.210 125 L C 2.028 178.895 176.870 -0.005 0.000 1.076 125 L CA 2.510 57.444 54.840 0.157 0.000 0.749 125 L CB -1.495 40.644 42.059 0.134 0.000 0.893 125 L HN 0.017 nan 8.230 nan 0.000 0.432 126 T N -0.567 113.940 114.554 -0.079 0.000 2.737 126 T HA -0.138 4.172 4.350 -0.067 0.000 0.265 126 T C 1.476 175.867 174.700 -0.514 0.000 1.038 126 T CA 1.392 63.308 62.100 -0.306 0.000 1.144 126 T CB -0.258 68.290 68.868 -0.533 0.000 0.866 126 T HN 0.185 nan 8.240 nan 0.000 0.434 127 F N -0.040 119.871 119.950 -0.065 0.000 2.749 127 F HA 0.344 4.831 4.527 -0.066 0.000 0.300 127 F C 1.683 177.384 175.800 -0.166 0.000 1.103 127 F CA -0.278 57.676 58.000 -0.076 0.000 1.342 127 F CB 0.186 39.168 39.000 -0.031 0.000 1.098 127 F HN -0.029 nan 8.300 nan 0.000 0.586 128 V N -2.294 117.389 119.914 -0.386 0.000 3.161 128 V HA -0.061 4.019 4.120 -0.067 0.000 0.221 128 V C 1.608 177.020 176.094 -1.137 0.000 1.296 128 V CA 0.230 62.034 62.300 -0.827 0.000 1.306 128 V CB -0.694 30.257 31.823 -1.453 0.000 1.171 128 V HN 0.155 nan 8.190 nan 0.000 0.513 129 Y N 1.976 121.626 120.300 -1.083 0.000 2.109 129 Y HA -0.135 4.375 4.550 -0.066 0.000 0.285 129 Y C 2.488 178.158 175.900 -0.383 0.000 1.131 129 Y CA 2.234 59.935 58.100 -0.665 0.000 1.121 129 Y CB -0.455 37.837 38.460 -0.282 0.000 0.987 129 Y HN 0.162 nan 8.280 nan 0.000 0.495 130 A N 0.418 123.162 122.820 -0.128 0.000 1.892 130 A HA -0.196 4.084 4.320 -0.067 0.000 0.218 130 A C -0.073 177.297 177.584 -0.357 0.000 1.188 130 A CA 2.179 54.127 52.037 -0.149 0.000 0.631 130 A CB -2.038 16.898 19.000 -0.107 0.000 0.822 130 A HN 0.434 nan 8.150 nan 0.000 0.447 131 P HA -0.142 nan 4.420 nan 0.000 0.214 131 P C 1.182 177.816 177.300 -1.110 0.000 1.163 131 P CA 1.133 63.847 63.100 -0.644 0.000 0.883 131 P CB -0.201 31.121 31.700 -0.630 0.000 0.788 132 F N 0.140 119.274 119.950 -1.361 0.000 2.065 132 F HA -0.198 4.289 4.527 -0.068 0.000 0.298 132 F C 2.452 177.724 175.800 -0.879 0.000 1.112 132 F CA 1.126 58.414 58.000 -1.186 0.000 1.212 132 F CB -1.775 36.685 39.000 -0.901 0.000 0.975 132 F HN -0.108 nan 8.300 nan 0.000 0.476 133 A N -0.963 121.462 122.820 -0.660 0.000 1.908 133 A HA -0.296 3.984 4.320 -0.067 0.000 0.218 133 A C 2.083 179.404 177.584 -0.439 0.000 1.181 133 A CA 2.191 53.872 52.037 -0.594 0.000 0.627 133 A CB -1.296 17.419 19.000 -0.475 0.000 0.818 133 A HN 0.522 nan 8.150 nan 0.000 0.445 134 H N -1.835 116.951 119.070 -0.473 0.000 2.321 134 H HA -0.175 4.340 4.556 -0.067 0.000 0.300 134 H C 1.805 177.129 175.328 -0.007 0.000 1.087 134 H CA 2.239 58.129 56.048 -0.262 0.000 1.319 134 H CB -0.229 29.436 29.762 -0.162 0.000 1.379 134 H HN 0.616 nan 8.280 nan 0.000 0.501 135 W N 0.402 121.576 121.300 -0.210 0.000 2.335 135 W HA -0.133 4.488 4.660 -0.065 0.000 0.311 135 W C 2.307 178.572 176.519 -0.424 0.000 1.213 135 W CA 0.964 58.118 57.345 -0.318 0.000 1.274 135 W CB -1.126 28.089 29.460 -0.408 0.000 1.148 135 W HN 0.280 nan 8.180 nan 0.000 0.498 136 L N -2.722 118.377 121.223 -0.206 0.000 2.221 136 L HA -0.026 4.274 4.340 -0.067 0.000 0.202 136 L C 2.109 178.986 176.870 0.012 0.000 1.074 136 L CA 0.724 55.416 54.840 -0.247 0.000 0.795 136 L CB -0.567 41.185 42.059 -0.511 0.000 0.960 136 L HN -0.067 nan 8.230 nan 0.000 0.458 137 W N -0.820 120.436 121.300 -0.075 0.000 3.058 137 W HA 0.350 4.969 4.660 -0.069 0.000 0.306 137 W C 1.550 178.139 176.519 0.118 0.000 1.188 137 W CA -0.013 57.376 57.345 0.074 0.000 1.651 137 W CB -0.547 29.064 29.460 0.252 0.000 1.051 137 W HN 0.026 nan 8.180 nan 0.000 0.592 138 G N -0.330 108.493 108.800 0.039 0.000 3.707 138 G HA2 0.380 4.300 3.960 -0.067 0.000 0.286 138 G HA3 0.380 4.300 3.960 -0.067 0.000 0.286 138 G C 1.151 175.896 174.900 -0.259 0.000 1.112 138 G CA 0.108 45.169 45.100 -0.064 0.000 0.861 138 G HN 0.261 nan 8.290 nan 0.000 0.534 139 G N -0.659 108.062 108.800 -0.131 0.000 2.160 139 G HA2 -0.032 3.888 3.960 -0.067 0.000 0.251 139 G HA3 -0.032 3.888 3.960 -0.067 0.000 0.251 139 G C 0.857 175.640 174.900 -0.195 0.000 1.008 139 G CA 0.308 45.343 45.100 -0.110 0.000 0.724 139 G HN 1.013 nan 8.290 nan 0.000 0.514 140 G N -0.590 108.014 108.800 -0.327 0.000 2.611 140 G HA2 0.370 4.290 3.960 -0.067 0.000 0.273 140 G HA3 0.370 4.290 3.960 -0.067 0.000 0.273 140 G C 1.305 176.199 174.900 -0.009 0.000 1.305 140 G CA 0.251 45.264 45.100 -0.144 0.000 1.010 140 G HN 0.830 nan 8.290 nan 0.000 0.509 141 W N -0.549 120.668 121.300 -0.139 0.000 2.374 141 W HA -0.065 4.556 4.660 -0.066 0.000 0.288 141 W C 1.543 177.963 176.519 -0.166 0.000 1.218 141 W CA 0.622 57.857 57.345 -0.183 0.000 1.245 141 W CB -1.029 28.257 29.460 -0.289 0.000 1.126 141 W HN 0.285 nan 8.180 nan 0.000 0.545 142 L N 1.528 122.156 121.223 -0.991 0.000 2.056 142 L HA -0.128 4.172 4.340 -0.067 0.000 0.207 142 L C 3.100 179.733 176.870 -0.394 0.000 1.078 142 L CA 1.680 55.981 54.840 -0.899 0.000 0.749 142 L CB -1.186 40.315 42.059 -0.931 0.000 0.901 142 L HN 0.014 nan 8.230 nan 0.000 0.433 143 A N -0.278 122.390 122.820 -0.254 0.000 1.933 143 A HA -0.176 4.104 4.320 -0.067 0.000 0.218 143 A C 2.275 179.811 177.584 -0.080 0.000 1.175 143 A CA 1.319 53.285 52.037 -0.120 0.000 0.628 143 A CB -0.247 18.721 19.000 -0.053 0.000 0.814 143 A HN 0.185 nan 8.150 nan 0.000 0.444 144 K N -0.512 119.845 120.400 -0.072 0.000 2.097 144 K HA -0.044 4.236 4.320 -0.067 0.000 0.206 144 K C 1.520 178.105 176.600 -0.025 0.000 1.049 144 K CA 0.896 57.170 56.287 -0.022 0.000 0.933 144 K CB -0.581 31.930 32.500 0.017 0.000 0.717 144 K HN 0.421 nan 8.250 nan 0.000 0.442 145 L N -0.148 121.037 121.223 -0.063 0.000 2.551 145 L HA 0.005 4.305 4.340 -0.067 0.000 0.228 145 L C 1.267 178.100 176.870 -0.061 0.000 1.153 145 L CA 1.288 56.095 54.840 -0.055 0.000 0.851 145 L CB -0.413 41.587 42.059 -0.098 0.000 0.959 145 L HN 0.483 nan 8.230 nan 0.000 0.451 146 G N -1.735 107.025 108.800 -0.067 0.000 2.144 146 G HA2 -0.185 3.735 3.960 -0.067 0.000 0.218 146 G HA3 -0.185 3.735 3.960 -0.067 0.000 0.218 146 G C 0.455 175.296 174.900 -0.098 0.000 0.988 146 G CA -0.078 44.994 45.100 -0.047 0.000 0.659 146 G HN 0.610 nan 8.290 nan 0.000 0.522 147 A N -0.149 122.584 122.820 -0.144 0.000 2.407 147 A HA 0.777 5.057 4.320 -0.067 0.000 0.248 147 A C 0.384 177.872 177.584 -0.160 0.000 1.082 147 A CA 0.267 52.201 52.037 -0.173 0.000 0.785 147 A CB 0.460 19.321 19.000 -0.231 0.000 1.020 147 A HN 0.942 nan 8.150 nan 0.000 0.489 148 L N 1.026 122.149 121.223 -0.166 0.000 2.354 148 L HA 0.615 4.915 4.340 -0.067 0.000 0.264 148 L C -0.886 176.034 176.870 0.083 0.000 1.008 148 L CA -0.717 54.059 54.840 -0.108 0.000 0.819 148 L CB 2.283 44.080 42.059 -0.437 0.000 1.339 148 L HN 0.700 nan 8.230 nan 0.000 0.420 149 D N 0.236 120.824 120.400 0.313 0.000 2.318 149 D HA 0.111 4.711 4.640 -0.067 0.000 0.233 149 D C 0.005 176.692 176.300 0.645 0.000 1.348 149 D CA -0.426 53.819 54.000 0.407 0.000 0.983 149 D CB 0.950 41.863 40.800 0.187 0.000 1.416 149 D HN 0.329 nan 8.370 nan 0.000 0.558 150 F N 3.427 123.620 119.950 0.405 0.000 2.069 150 F HA -0.003 4.483 4.527 -0.069 0.000 0.298 150 F C 1.643 177.564 175.800 0.202 0.000 1.113 150 F CA 2.262 60.347 58.000 0.142 0.000 1.214 150 F CB 0.367 39.206 39.000 -0.268 0.000 0.978 150 F HN 0.420 nan 8.300 nan 0.000 0.474 151 A N -1.672 121.372 122.820 0.373 0.000 2.585 151 A HA 0.570 4.850 4.320 -0.067 0.000 0.266 151 A C 0.997 179.000 177.584 0.698 0.000 1.178 151 A CA 0.421 52.658 52.037 0.333 0.000 0.966 151 A CB -0.198 19.050 19.000 0.413 0.000 1.170 151 A HN 0.975 nan 8.150 nan 0.000 0.558 152 G N -1.352 107.912 108.800 0.772 0.000 2.157 152 G HA2 0.021 3.941 3.960 -0.067 0.000 0.114 152 G HA3 0.021 3.941 3.960 -0.067 0.000 0.114 152 G C 1.083 176.278 174.900 0.491 0.000 1.041 152 G CA 0.325 45.771 45.100 0.577 0.000 0.714 152 G HN 1.109 nan 8.290 nan 0.000 0.492 153 G N 0.379 109.465 108.800 0.477 0.000 2.469 153 G HA2 -0.078 3.842 3.960 -0.067 0.000 0.220 153 G HA3 -0.078 3.842 3.960 -0.067 0.000 0.220 153 G C 1.626 176.721 174.900 0.325 0.000 1.136 153 G CA 1.741 47.104 45.100 0.438 0.000 0.759 153 G HN 0.548 nan 8.290 nan 0.000 0.562 154 M N -0.761 118.935 119.600 0.161 0.000 2.718 154 M HA 0.139 4.579 4.480 -0.067 0.000 0.259 154 M C 2.596 178.956 176.300 0.099 0.000 1.240 154 M CA 0.212 55.563 55.300 0.084 0.000 1.210 154 M CB 0.172 32.711 32.600 -0.103 0.000 1.281 154 M HN 0.029 nan 8.290 nan 0.000 0.515 155 V N 0.116 119.959 119.914 -0.118 0.000 2.332 155 V HA -0.200 3.880 4.120 -0.067 0.000 0.248 155 V C 2.091 178.239 176.094 0.091 0.000 1.055 155 V CA 1.589 63.760 62.300 -0.214 0.000 1.038 155 V CB -0.640 30.677 31.823 -0.843 0.000 0.651 155 V HN 0.284 nan 8.190 nan 0.000 0.450 156 V N -1.693 118.325 119.914 0.173 0.000 2.690 156 V HA 0.014 4.094 4.120 -0.067 0.000 0.240 156 V C 2.240 178.363 176.094 0.047 0.000 1.078 156 V CA 0.962 63.365 62.300 0.171 0.000 1.102 156 V CB -0.511 31.371 31.823 0.098 0.000 0.800 156 V HN 0.512 nan 8.190 nan 0.000 0.479 157 H N -0.309 118.992 119.070 0.384 0.000 2.355 157 H HA 0.160 4.674 4.556 -0.070 0.000 0.303 157 H C 2.368 177.952 175.328 0.427 0.000 1.061 157 H CA 1.503 57.786 56.048 0.393 0.000 1.368 157 H CB 0.139 30.145 29.762 0.408 0.000 1.412 157 H HN 0.282 nan 8.280 nan 0.000 0.523 158 I N 1.329 122.212 120.570 0.522 0.000 2.226 158 I HA -0.265 3.865 4.170 -0.067 0.000 0.245 158 I C 2.731 179.257 176.117 0.682 0.000 1.100 158 I CA 1.343 62.996 61.300 0.588 0.000 1.374 158 I CB -0.195 38.042 38.000 0.394 0.000 1.057 158 I HN 0.247 nan 8.210 nan 0.000 0.413 159 S N 0.779 116.849 115.700 0.616 0.000 2.353 159 S HA -0.230 4.200 4.470 -0.067 0.000 0.222 159 S C 2.185 177.211 174.600 0.710 0.000 1.035 159 S CA 1.670 60.274 58.200 0.673 0.000 1.025 159 S CB -0.974 62.526 63.200 0.500 0.000 0.902 159 S HN 0.557 nan 8.310 nan 0.000 0.440 160 S N 1.894 117.894 115.700 0.500 0.000 2.383 160 S HA 0.115 4.545 4.470 -0.067 0.000 0.227 160 S C 2.130 176.896 174.600 0.278 0.000 1.026 160 S CA 0.869 59.199 58.200 0.217 0.000 0.981 160 S CB -1.541 61.692 63.200 0.055 0.000 0.818 160 S HN 0.706 nan 8.310 nan 0.000 0.472 161 G N 0.840 109.887 108.800 0.412 0.000 2.433 161 G HA2 -0.057 3.863 3.960 -0.067 0.000 0.216 161 G HA3 -0.057 3.863 3.960 -0.067 0.000 0.216 161 G C 1.108 176.289 174.900 0.468 0.000 1.186 161 G CA 0.780 46.121 45.100 0.402 0.000 0.779 161 G HN 0.534 nan 8.290 nan 0.000 0.543 162 F N 1.603 121.898 119.950 0.575 0.000 2.325 162 F HA 0.225 4.711 4.527 -0.067 0.000 0.299 162 F C 2.938 179.060 175.800 0.537 0.000 1.090 162 F CA 0.616 59.005 58.000 0.648 0.000 1.392 162 F CB -0.146 39.224 39.000 0.616 0.000 1.053 162 F HN 0.235 nan 8.300 nan 0.000 0.521 163 A N -0.003 123.174 122.820 0.595 0.000 1.930 163 A HA -0.030 4.250 4.320 -0.067 0.000 0.217 163 A C 2.407 180.101 177.584 0.182 0.000 1.175 163 A CA 1.542 53.822 52.037 0.405 0.000 0.627 163 A CB -1.148 18.076 19.000 0.373 0.000 0.815 163 A HN 0.276 nan 8.150 nan 0.000 0.443 164 A N -0.575 122.344 122.820 0.165 0.000 1.930 164 A HA 0.002 4.282 4.320 -0.067 0.000 0.217 164 A C 2.094 179.735 177.584 0.095 0.000 1.175 164 A CA 1.632 53.721 52.037 0.087 0.000 0.627 164 A CB -0.522 18.546 19.000 0.112 0.000 0.815 164 A HN 0.604 nan 8.150 nan 0.000 0.443 165 L N -0.314 121.004 121.223 0.157 0.000 2.056 165 L HA -0.023 4.276 4.340 -0.067 0.000 0.207 165 L C 2.672 179.626 176.870 0.141 0.000 1.078 165 L CA 2.081 56.943 54.840 0.037 0.000 0.749 165 L CB -0.743 41.179 42.059 -0.229 0.000 0.901 165 L HN 0.332 nan 8.230 nan 0.000 0.433 166 A N -1.187 121.760 122.820 0.213 0.000 1.877 166 A HA -0.139 4.141 4.320 -0.067 0.000 0.216 166 A C 2.246 179.803 177.584 -0.044 0.000 1.186 166 A CA 1.968 53.979 52.037 -0.043 0.000 0.620 166 A CB -1.102 17.703 19.000 -0.325 0.000 0.822 166 A HN 0.284 nan 8.150 nan 0.000 0.443 167 V N -0.044 119.861 119.914 -0.016 0.000 2.343 167 V HA -0.256 3.824 4.120 -0.067 0.000 0.247 167 V C 3.047 179.116 176.094 -0.042 0.000 1.051 167 V CA 1.929 64.211 62.300 -0.031 0.000 1.036 167 V CB -1.270 30.532 31.823 -0.036 0.000 0.654 167 V HN 0.619 nan 8.190 nan 0.000 0.451 168 A N -0.439 122.353 122.820 -0.046 0.000 1.902 168 A HA -0.233 4.047 4.320 -0.067 0.000 0.217 168 A C 2.225 179.762 177.584 -0.078 0.000 1.181 168 A CA 2.226 54.213 52.037 -0.083 0.000 0.623 168 A CB -0.472 18.467 19.000 -0.102 0.000 0.818 168 A HN 0.519 nan 8.150 nan 0.000 0.443 169 M N -0.971 118.602 119.600 -0.045 0.000 2.319 169 M HA -0.084 4.356 4.480 -0.067 0.000 0.265 169 M C 2.031 178.313 176.300 -0.031 0.000 1.068 169 M CA 1.679 56.962 55.300 -0.029 0.000 1.118 169 M CB -0.468 32.145 32.600 0.022 0.000 1.395 169 M HN 0.405 nan 8.290 nan 0.000 0.435 170 T N 0.672 115.203 114.554 -0.038 0.000 2.851 170 T HA 0.011 4.321 4.350 -0.067 0.000 0.262 170 T C 1.742 176.423 174.700 -0.031 0.000 1.043 170 T CA 0.859 62.938 62.100 -0.035 0.000 1.140 170 T CB -0.057 68.787 68.868 -0.039 0.000 0.872 170 T HN 0.347 nan 8.240 nan 0.000 0.446 171 I N 0.502 121.049 120.570 -0.039 0.000 2.546 171 I HA 0.184 4.313 4.170 -0.067 0.000 0.255 171 I C 1.041 177.131 176.117 -0.046 0.000 1.163 171 I CA 0.632 61.909 61.300 -0.038 0.000 1.457 171 I CB -0.374 37.601 38.000 -0.043 0.000 1.092 171 I HN 0.446 nan 8.210 nan 0.000 0.434 172 G N 1.168 109.932 108.800 -0.061 0.000 2.699 172 G HA2 -0.203 3.717 3.960 -0.067 0.000 0.686 172 G HA3 -0.203 3.717 3.960 -0.067 0.000 0.686 172 G C -0.637 174.199 174.900 -0.107 0.000 1.301 172 G CA -0.674 44.388 45.100 -0.063 0.000 0.816 172 G HN 0.318 nan 8.290 nan 0.000 0.595 173 K N 0.599 120.939 120.400 -0.101 0.000 2.355 173 K HA 0.331 4.611 4.320 -0.067 0.000 0.270 173 K C 1.129 177.688 176.600 -0.069 0.000 1.003 173 K CA -0.163 56.024 56.287 -0.166 0.000 0.957 173 K CB 0.762 33.282 32.500 0.034 0.000 0.939 173 K HN 0.561 nan 8.250 nan 0.000 0.482 174 R N 0.641 121.088 120.500 -0.088 0.000 2.738 174 R HA 0.108 4.408 4.340 -0.067 0.000 0.268 174 R C 0.018 176.379 176.300 0.102 0.000 1.062 174 R CA -0.302 55.803 56.100 0.010 0.000 1.158 174 R CB 0.487 30.796 30.300 0.015 0.000 1.046 174 R HN 0.707 nan 8.270 nan 0.000 0.493 175 A N 1.153 124.028 122.820 0.092 0.000 2.511 175 A HA 0.347 4.627 4.320 -0.067 0.000 0.242 175 A C 1.268 178.937 177.584 0.143 0.000 1.069 175 A CA 0.627 52.730 52.037 0.109 0.000 0.763 175 A CB -0.394 18.668 19.000 0.103 0.000 1.001 175 A HN 0.923 nan 8.150 nan 0.000 0.498 176 G N 1.298 110.181 108.800 0.139 0.000 2.168 176 G HA2 -0.371 3.548 3.960 -0.067 0.000 0.263 176 G HA3 -0.371 3.548 3.960 -0.067 0.000 0.263 176 G C 0.752 175.736 174.900 0.140 0.000 0.977 176 G CA 1.002 46.188 45.100 0.143 0.000 0.659 176 G HN 1.519 nan 8.290 nan 0.000 0.533 177 F N 0.714 120.673 119.950 0.015 0.000 2.095 177 F HA 0.001 4.488 4.527 -0.067 0.000 0.298 177 F C 2.246 178.034 175.800 -0.020 0.000 1.104 177 F CA 2.453 60.442 58.000 -0.019 0.000 1.232 177 F CB 0.045 39.031 39.000 -0.024 0.000 0.987 177 F HN 0.349 nan 8.300 nan 0.000 0.475 178 E N -0.203 119.860 120.200 -0.228 0.000 2.122 178 E HA -0.183 4.127 4.350 -0.067 0.000 0.190 178 E C 2.176 178.666 176.600 -0.182 0.000 0.977 178 E CA 0.802 57.001 56.400 -0.336 0.000 0.820 178 E CB -0.137 29.497 29.700 -0.110 0.000 0.770 178 E HN 0.622 nan 8.360 nan 0.000 0.462 179 E N -0.763 119.405 120.200 -0.055 0.000 2.016 179 E HA -0.141 4.169 4.350 -0.067 0.000 0.190 179 E C -0.164 176.479 176.600 0.071 0.000 0.985 179 E CA 0.666 57.073 56.400 0.011 0.000 0.802 179 E CB 0.172 29.904 29.700 0.054 0.000 0.762 179 E HN 0.070 nan 8.360 nan 0.000 0.448 180 Y N 0.659 120.923 120.300 -0.059 0.000 2.485 180 Y HA 0.290 4.800 4.550 -0.066 0.000 0.345 180 Y C -0.769 175.101 175.900 -0.049 0.000 0.998 180 Y CA -1.499 56.574 58.100 -0.045 0.000 1.059 180 Y CB 1.602 40.057 38.460 -0.009 0.000 1.234 180 Y HN -0.021 nan 8.280 nan 0.000 0.461 181 S N 5.388 120.553 115.700 -0.892 0.000 2.565 181 S HA 0.488 4.918 4.470 -0.067 0.000 0.276 181 S C -0.504 173.537 174.600 -0.931 0.000 1.326 181 S CA -0.799 56.960 58.200 -0.734 0.000 1.045 181 S CB 0.557 63.487 63.200 -0.450 0.000 0.918 181 S HN 0.474 nan 8.310 nan 0.000 0.505 182 I N 2.738 123.080 120.570 -0.380 0.000 2.352 182 I HA 0.294 4.424 4.170 -0.067 0.000 0.290 182 I C 0.588 176.628 176.117 -0.129 0.000 1.036 182 I CA -0.297 60.885 61.300 -0.198 0.000 1.336 182 I CB 0.140 38.115 38.000 -0.042 0.000 1.407 182 I HN 0.680 nan 8.210 nan 0.000 0.497 183 E N 8.067 128.227 120.200 -0.067 0.000 2.301 183 E HA 0.319 4.628 4.350 -0.067 0.000 0.275 183 E C -2.160 174.455 176.600 0.025 0.000 1.030 183 E CA -1.891 54.503 56.400 -0.011 0.000 0.852 183 E CB 0.663 30.388 29.700 0.041 0.000 1.060 183 E HN 0.325 nan 8.360 nan 0.000 0.401 184 P HA 0.007 nan 4.420 nan 0.000 0.271 184 P C 0.624 177.941 177.300 0.028 0.000 1.226 184 P CA 0.097 63.205 63.100 0.014 0.000 0.765 184 P CB 0.451 32.129 31.700 -0.037 0.000 0.835 185 H N 1.458 120.532 119.070 0.007 0.000 2.462 185 H HA 0.052 4.568 4.556 -0.067 0.000 0.292 185 H C -0.291 175.024 175.328 -0.022 0.000 1.049 185 H CA 0.516 56.566 56.048 0.003 0.000 1.334 185 H CB 0.294 30.079 29.762 0.037 0.000 1.404 185 H HN 0.341 nan 8.280 nan 0.000 0.544 186 S N -0.016 115.272 115.700 -0.687 0.000 2.423 186 S HA 0.319 4.749 4.470 -0.067 0.000 0.213 186 S C 0.864 175.293 174.600 -0.284 0.000 1.131 186 S CA -0.711 57.180 58.200 -0.515 0.000 1.155 186 S CB -0.153 62.634 63.200 -0.688 0.000 1.202 186 S HN 0.286 nan 8.310 nan 0.000 0.441 187 I N 3.932 124.403 120.570 -0.165 0.000 2.286 187 I HA -0.047 4.083 4.170 -0.067 0.000 0.248 187 I C -0.985 175.089 176.117 -0.072 0.000 1.115 187 I CA 0.888 62.127 61.300 -0.101 0.000 1.392 187 I CB -0.848 37.113 38.000 -0.065 0.000 1.065 187 I HN 0.443 nan 8.210 nan 0.000 0.418 188 P HA -0.186 nan 4.420 nan 0.000 0.216 188 P C 1.833 179.112 177.300 -0.034 0.000 1.150 188 P CA 1.114 64.185 63.100 -0.048 0.000 0.837 188 P CB 0.040 31.705 31.700 -0.060 0.000 0.786 189 L N -0.871 120.318 121.223 -0.057 0.000 2.046 189 L HA -0.127 4.173 4.340 -0.067 0.000 0.208 189 L C 2.031 178.936 176.870 0.059 0.000 1.077 189 L CA 2.187 57.020 54.840 -0.012 0.000 0.747 189 L CB -1.644 40.419 42.059 0.007 0.000 0.896 189 L HN -0.059 nan 8.230 nan 0.000 0.432 190 T N -0.231 114.336 114.554 0.023 0.000 2.788 190 T HA -0.125 4.185 4.350 -0.067 0.000 0.268 190 T C 1.917 176.723 174.700 0.176 0.000 1.044 190 T CA 1.656 63.785 62.100 0.048 0.000 1.139 190 T CB -0.243 68.552 68.868 -0.121 0.000 0.867 190 T HN 0.305 nan 8.240 nan 0.000 0.454 191 L N 0.221 121.510 121.223 0.110 0.000 2.201 191 L HA 0.032 4.332 4.340 -0.067 0.000 0.212 191 L C 2.331 179.284 176.870 0.139 0.000 1.105 191 L CA 0.913 55.835 54.840 0.137 0.000 0.775 191 L CB -0.514 41.586 42.059 0.069 0.000 0.913 191 L HN 0.290 nan 8.230 nan 0.000 0.440 192 I N -0.132 120.498 120.570 0.101 0.000 2.252 192 I HA -0.175 3.955 4.170 -0.067 0.000 0.245 192 I C 2.598 178.820 176.117 0.174 0.000 1.102 192 I CA 1.354 62.698 61.300 0.073 0.000 1.385 192 I CB -0.687 37.295 38.000 -0.030 0.000 1.064 192 I HN 0.260 nan 8.210 nan 0.000 0.414 193 G N 0.495 109.465 108.800 0.283 0.000 2.418 193 G HA2 -0.219 3.701 3.960 -0.067 0.000 0.217 193 G HA3 -0.219 3.701 3.960 -0.067 0.000 0.217 193 G C 1.861 176.931 174.900 0.283 0.000 1.158 193 G CA 0.781 46.107 45.100 0.376 0.000 0.771 193 G HN 0.478 nan 8.290 nan 0.000 0.545 194 A N 1.175 124.200 122.820 0.342 0.000 1.933 194 A HA 0.273 4.553 4.320 -0.067 0.000 0.218 194 A C 2.804 180.527 177.584 0.231 0.000 1.175 194 A CA 2.197 54.362 52.037 0.214 0.000 0.628 194 A CB -0.737 18.454 19.000 0.320 0.000 0.814 194 A HN 0.751 nan 8.150 nan 0.000 0.444 195 A N -0.177 122.770 122.820 0.212 0.000 1.902 195 A HA -0.032 4.248 4.320 -0.067 0.000 0.217 195 A C 2.127 179.866 177.584 0.258 0.000 1.181 195 A CA 1.474 53.623 52.037 0.187 0.000 0.623 195 A CB -0.575 18.474 19.000 0.082 0.000 0.818 195 A HN 0.476 nan 8.150 nan 0.000 0.443 196 L N -0.809 120.558 121.223 0.240 0.000 2.141 196 L HA -0.110 4.190 4.340 -0.067 0.000 0.209 196 L C 2.434 179.485 176.870 0.300 0.000 1.094 196 L CA 0.684 55.701 54.840 0.295 0.000 0.763 196 L CB -0.486 41.723 42.059 0.250 0.000 0.908 196 L HN 0.366 nan 8.230 nan 0.000 0.437 197 L N -1.645 119.713 121.223 0.225 0.000 2.109 197 L HA -0.185 4.115 4.340 -0.067 0.000 0.207 197 L C 2.492 179.612 176.870 0.417 0.000 1.086 197 L CA 0.925 55.874 54.840 0.181 0.000 0.760 197 L CB -0.539 41.535 42.059 0.025 0.000 0.910 197 L HN 0.461 nan 8.230 nan 0.000 0.437 198 W N 0.641 122.088 121.300 0.244 0.000 2.379 198 W HA -0.261 4.354 4.660 -0.076 0.000 0.307 198 W C 2.518 179.324 176.519 0.478 0.000 1.200 198 W CA 1.306 58.822 57.345 0.283 0.000 1.297 198 W CB -0.639 28.936 29.460 0.191 0.000 1.140 198 W HN 0.150 nan 8.180 nan 0.000 0.507 199 F N 1.438 121.742 119.950 0.590 0.000 2.069 199 F HA -0.075 4.474 4.527 0.036 0.000 0.298 199 F C 2.415 178.512 175.800 0.496 0.000 1.113 199 F CA 2.923 61.202 58.000 0.466 0.000 1.214 199 F CB -1.129 37.988 39.000 0.194 0.000 0.978 199 F HN -0.144 nan 8.300 nan 0.000 0.474 200 G N -0.601 108.290 108.800 0.152 0.000 2.448 200 G HA2 -0.291 3.629 3.960 -0.067 0.000 0.219 200 G HA3 -0.291 3.629 3.960 -0.067 0.000 0.219 200 G C 1.542 176.499 174.900 0.096 0.000 1.127 200 G CA 0.459 45.521 45.100 -0.064 0.000 0.766 200 G HN 0.561 nan 8.290 nan 0.000 0.552 201 W N 0.524 121.880 121.300 0.093 0.000 2.538 201 W HA 0.075 4.688 4.660 -0.078 0.000 0.254 201 W C 1.647 178.258 176.519 0.153 0.000 1.249 201 W CA 0.118 57.502 57.345 0.066 0.000 1.253 201 W CB -0.385 29.020 29.460 -0.091 0.000 1.130 201 W HN 0.282 nan 8.180 nan 0.000 0.618 202 F N -0.033 120.103 119.950 0.310 0.000 2.186 202 F HA -0.114 4.380 4.527 -0.056 0.000 0.299 202 F C 2.588 178.571 175.800 0.305 0.000 1.090 202 F CA 1.825 60.014 58.000 0.315 0.000 1.307 202 F CB -0.886 38.259 39.000 0.243 0.000 1.019 202 F HN -0.181 nan 8.300 nan 0.000 0.489 203 G N -1.530 107.435 108.800 0.274 0.000 2.453 203 G HA2 -0.190 3.730 3.960 -0.067 0.000 0.215 203 G HA3 -0.190 3.730 3.960 -0.067 0.000 0.215 203 G C 1.484 176.479 174.900 0.159 0.000 1.147 203 G CA 0.066 45.184 45.100 0.030 0.000 0.802 203 G HN 0.278 nan 8.290 nan 0.000 0.535 204 F N 2.023 121.956 119.950 -0.028 0.000 2.051 204 F HA -0.063 4.422 4.527 -0.070 0.000 0.296 204 F C 2.441 178.357 175.800 0.194 0.000 1.122 204 F CA 1.899 59.793 58.000 -0.178 0.000 1.201 204 F CB 0.084 38.709 39.000 -0.625 0.000 0.978 204 F HN 0.052 nan 8.300 nan 0.000 0.472 205 N N -0.163 118.878 118.700 0.568 0.000 2.251 205 N HA 0.013 4.713 4.740 -0.067 0.000 0.181 205 N C 1.998 177.823 175.510 0.524 0.000 1.019 205 N CA 1.261 54.656 53.050 0.574 0.000 0.862 205 N CB -1.205 37.631 38.487 0.583 0.000 0.992 205 N HN 0.368 nan 8.380 nan 0.000 0.429 206 G N -0.234 108.854 108.800 0.481 0.000 2.443 206 G HA2 -0.110 3.810 3.960 -0.067 0.000 0.219 206 G HA3 -0.110 3.810 3.960 -0.067 0.000 0.219 206 G C 1.362 176.637 174.900 0.624 0.000 1.131 206 G CA 0.964 46.406 45.100 0.571 0.000 0.775 206 G HN 0.425 nan 8.290 nan 0.000 0.547 207 G N -0.092 108.885 108.800 0.294 0.000 2.777 207 G HA2 0.110 4.030 3.960 -0.067 0.000 0.211 207 G HA3 0.110 4.030 3.960 -0.067 0.000 0.211 207 G C 1.685 176.533 174.900 -0.088 0.000 1.149 207 G CA 0.801 45.827 45.100 -0.123 0.000 0.785 207 G HN 0.343 nan 8.290 nan 0.000 0.536 208 S N 0.655 116.390 115.700 0.057 0.000 2.555 208 S HA 0.115 4.545 4.470 -0.067 0.000 0.230 208 S C 2.437 176.803 174.600 -0.391 0.000 0.978 208 S CA 0.646 58.677 58.200 -0.282 0.000 0.934 208 S CB 0.044 62.806 63.200 -0.731 0.000 0.766 208 S HN 0.524 nan 8.310 nan 0.000 0.533 209 A N 0.792 123.604 122.820 -0.013 0.000 2.167 209 A HA 0.314 4.594 4.320 -0.067 0.000 0.214 209 A C 1.070 178.674 177.584 0.033 0.000 1.151 209 A CA 0.197 52.314 52.037 0.133 0.000 0.735 209 A CB -0.492 18.685 19.000 0.296 0.000 0.802 209 A HN 0.480 nan 8.150 nan 0.000 0.467 210 L N -3.211 117.987 121.223 -0.042 0.000 4.001 210 L HA -0.271 4.029 4.340 -0.067 0.000 0.413 210 L C 0.190 177.058 176.870 -0.004 0.000 1.185 210 L CA 0.215 55.001 54.840 -0.091 0.000 0.963 210 L CB -2.503 39.500 42.059 -0.093 0.000 1.976 210 L HN 0.805 nan 8.230 nan 0.000 0.939 211 A N -1.110 121.776 122.820 0.111 0.000 2.583 211 A HA 0.780 5.060 4.320 -0.067 0.000 0.292 211 A C -0.316 177.404 177.584 0.227 0.000 1.045 211 A CA -0.031 52.092 52.037 0.142 0.000 0.672 211 A CB 0.856 19.899 19.000 0.071 0.000 1.283 211 A HN 0.761 nan 8.150 nan 0.000 0.419 212 A N 1.814 124.715 122.820 0.136 0.000 3.078 212 A HA 0.540 4.820 4.320 -0.067 0.000 0.279 212 A C 0.326 177.874 177.584 -0.059 0.000 1.594 212 A CA 0.186 52.186 52.037 -0.062 0.000 1.301 212 A CB -1.317 17.624 19.000 -0.099 0.000 1.162 212 A HN 0.997 nan 8.150 nan 0.000 0.585 213 N N -1.039 117.647 118.700 -0.023 0.000 3.201 213 N HA 0.298 4.998 4.740 -0.067 0.000 0.344 213 N C -0.515 174.982 175.510 -0.021 0.000 1.465 213 N CA -0.823 52.218 53.050 -0.014 0.000 0.731 213 N CB 0.533 39.033 38.487 0.021 0.000 1.677 213 N HN -0.060 nan 8.380 nan 0.000 0.631 214 D N -0.132 120.262 120.400 -0.010 0.000 2.218 214 D HA -0.053 4.547 4.640 -0.067 0.000 0.204 214 D C 1.878 178.171 176.300 -0.012 0.000 0.976 214 D CA 0.727 54.718 54.000 -0.016 0.000 0.853 214 D CB -0.096 40.697 40.800 -0.012 0.000 0.939 214 D HN 0.286 nan 8.370 nan 0.000 0.481 215 V N 0.957 120.880 119.914 0.015 0.000 2.379 215 V HA -0.168 3.912 4.120 -0.067 0.000 0.245 215 V C 2.465 178.579 176.094 0.034 0.000 1.044 215 V CA 1.583 63.888 62.300 0.008 0.000 1.036 215 V CB -0.643 31.227 31.823 0.079 0.000 0.664 215 V HN 0.171 nan 8.190 nan 0.000 0.453 216 A N 0.157 123.037 122.820 0.099 0.000 1.877 216 A HA -0.169 4.111 4.320 -0.067 0.000 0.216 216 A C 2.186 179.804 177.584 0.058 0.000 1.186 216 A CA 1.876 54.008 52.037 0.158 0.000 0.620 216 A CB -0.549 18.536 19.000 0.142 0.000 0.822 216 A HN 0.479 nan 8.150 nan 0.000 0.443 217 I N 0.101 120.659 120.570 -0.019 0.000 2.208 217 I HA -0.292 3.838 4.170 -0.067 0.000 0.245 217 I C 2.563 178.665 176.117 -0.024 0.000 1.097 217 I CA 1.608 62.886 61.300 -0.036 0.000 1.363 217 I CB -0.466 37.503 38.000 -0.051 0.000 1.051 217 I HN 0.506 nan 8.210 nan 0.000 0.413 218 N N 1.378 120.052 118.700 -0.044 0.000 2.120 218 N HA -0.170 4.530 4.740 -0.067 0.000 0.188 218 N C 1.938 177.389 175.510 -0.098 0.000 1.024 218 N CA 1.622 54.628 53.050 -0.074 0.000 0.852 218 N CB 0.079 38.503 38.487 -0.105 0.000 1.003 218 N HN 0.336 nan 8.380 nan 0.000 0.424 219 A N 0.837 123.593 122.820 -0.107 0.000 1.940 219 A HA -0.076 4.204 4.320 -0.067 0.000 0.219 219 A C 2.511 180.084 177.584 -0.019 0.000 1.176 219 A CA 1.366 53.345 52.037 -0.098 0.000 0.631 219 A CB -0.765 18.257 19.000 0.037 0.000 0.814 219 A HN 0.201 nan 8.150 nan 0.000 0.446 220 V N -0.532 119.393 119.914 0.018 0.000 2.427 220 V HA -0.198 3.882 4.120 -0.067 0.000 0.248 220 V C 2.558 178.618 176.094 -0.057 0.000 1.051 220 V CA 1.829 64.117 62.300 -0.020 0.000 1.048 220 V CB -0.548 31.322 31.823 0.078 0.000 0.666 220 V HN 0.382 nan 8.190 nan 0.000 0.456 221 V N 0.672 120.570 119.914 -0.027 0.000 2.270 221 V HA -0.191 3.889 4.120 -0.067 0.000 0.245 221 V C 2.529 178.597 176.094 -0.043 0.000 1.043 221 V CA 2.195 64.484 62.300 -0.019 0.000 1.014 221 V CB -0.467 31.347 31.823 -0.014 0.000 0.645 221 V HN 0.558 nan 8.190 nan 0.000 0.447 222 V N -2.634 117.240 119.914 -0.068 0.000 2.667 222 V HA -0.161 3.919 4.120 -0.067 0.000 0.252 222 V C 2.173 178.198 176.094 -0.115 0.000 1.065 222 V CA 2.224 64.476 62.300 -0.080 0.000 1.083 222 V CB -1.312 30.456 31.823 -0.093 0.000 0.692 222 V HN 0.519 nan 8.190 nan 0.000 0.468 223 T N 1.212 115.681 114.554 -0.142 0.000 2.708 223 T HA -0.133 4.177 4.350 -0.067 0.000 0.266 223 T C 1.930 176.454 174.700 -0.292 0.000 1.037 223 T CA 2.023 63.982 62.100 -0.234 0.000 1.146 223 T CB -0.502 68.234 68.868 -0.221 0.000 0.865 223 T HN 0.565 nan 8.240 nan 0.000 0.435 224 N N 0.567 119.160 118.700 -0.179 0.000 2.244 224 N HA -0.063 4.637 4.740 -0.067 0.000 0.183 224 N C 1.999 177.509 175.510 -0.001 0.000 1.016 224 N CA 1.214 54.251 53.050 -0.022 0.000 0.866 224 N CB -0.296 38.266 38.487 0.124 0.000 0.980 224 N HN 0.353 nan 8.380 nan 0.000 0.430 225 T N 0.226 114.760 114.554 -0.033 0.000 2.674 225 T HA -0.121 4.189 4.350 -0.067 0.000 0.265 225 T C 2.079 176.751 174.700 -0.047 0.000 1.039 225 T CA 1.367 63.458 62.100 -0.016 0.000 1.150 225 T CB -0.409 68.448 68.868 -0.019 0.000 0.864 225 T HN 0.190 nan 8.240 nan 0.000 0.427 226 S N 0.739 116.378 115.700 -0.102 0.000 2.382 226 S HA -0.085 4.345 4.470 -0.067 0.000 0.228 226 S C 2.341 176.828 174.600 -0.187 0.000 1.027 226 S CA 1.346 59.477 58.200 -0.115 0.000 0.991 226 S CB -0.538 62.577 63.200 -0.143 0.000 0.823 226 S HN 0.504 nan 8.310 nan 0.000 0.469 227 A N 1.331 123.949 122.820 -0.335 0.000 1.877 227 A HA 0.163 4.443 4.320 -0.067 0.000 0.216 227 A C 2.478 179.927 177.584 -0.225 0.000 1.186 227 A CA 1.916 53.635 52.037 -0.530 0.000 0.620 227 A CB -1.426 16.908 19.000 -1.111 0.000 0.822 227 A HN 0.746 nan 8.150 nan 0.000 0.443 228 A N -0.634 122.183 122.820 -0.005 0.000 1.902 228 A HA 0.010 4.290 4.320 -0.067 0.000 0.217 228 A C 2.250 179.925 177.584 0.152 0.000 1.181 228 A CA 1.837 53.979 52.037 0.175 0.000 0.623 228 A CB -0.931 18.180 19.000 0.185 0.000 0.818 228 A HN 0.389 nan 8.150 nan 0.000 0.443 229 V N -0.199 119.765 119.914 0.083 0.000 2.270 229 V HA -0.222 3.858 4.120 -0.067 0.000 0.245 229 V C 3.062 179.268 176.094 0.187 0.000 1.043 229 V CA 1.971 64.343 62.300 0.119 0.000 1.014 229 V CB -1.268 30.595 31.823 0.068 0.000 0.645 229 V HN 0.604 nan 8.190 nan 0.000 0.447 230 A N 0.479 123.358 122.820 0.098 0.000 1.933 230 A HA -0.070 4.210 4.320 -0.067 0.000 0.218 230 A C 2.380 180.048 177.584 0.138 0.000 1.175 230 A CA 1.867 53.972 52.037 0.112 0.000 0.628 230 A CB -1.138 17.848 19.000 -0.024 0.000 0.814 230 A HN 0.542 nan 8.150 nan 0.000 0.444 231 G N -1.605 107.243 108.800 0.081 0.000 2.408 231 G HA2 -0.174 3.746 3.960 -0.067 0.000 0.217 231 G HA3 -0.174 3.746 3.960 -0.067 0.000 0.217 231 G C 1.422 176.469 174.900 0.245 0.000 1.150 231 G CA 1.038 46.206 45.100 0.113 0.000 0.776 231 G HN 0.478 nan 8.290 nan 0.000 0.542 232 F N 1.115 121.152 119.950 0.144 0.000 2.186 232 F HA -0.017 4.468 4.527 -0.069 0.000 0.299 232 F C 2.649 178.558 175.800 0.181 0.000 1.090 232 F CA 0.993 59.089 58.000 0.159 0.000 1.307 232 F CB -0.086 38.991 39.000 0.128 0.000 1.019 232 F HN -0.004 nan 8.300 nan 0.000 0.489 233 V N -0.785 119.320 119.914 0.320 0.000 2.287 233 V HA -0.323 3.757 4.120 -0.067 0.000 0.248 233 V C 2.016 178.206 176.094 0.160 0.000 1.053 233 V CA 2.152 64.583 62.300 0.218 0.000 1.027 233 V CB -1.013 30.968 31.823 0.263 0.000 0.646 233 V HN 0.470 nan 8.190 nan 0.000 0.447 234 W N -0.870 120.433 121.300 0.006 0.000 2.392 234 W HA -0.081 4.543 4.660 -0.060 0.000 0.279 234 W C 2.509 178.998 176.519 -0.050 0.000 1.225 234 W CA 1.426 58.784 57.345 0.021 0.000 1.233 234 W CB -0.512 29.016 29.460 0.114 0.000 1.122 234 W HN 0.168 nan 8.180 nan 0.000 0.561 235 M N -0.512 119.155 119.600 0.112 0.000 2.099 235 M HA -0.196 4.243 4.480 -0.067 0.000 0.262 235 M C 1.779 178.048 176.300 -0.051 0.000 1.067 235 M CA 1.628 56.900 55.300 -0.047 0.000 1.124 235 M CB -0.448 32.082 32.600 -0.118 0.000 1.353 235 M HN -0.185 nan 8.290 nan 0.000 0.410 236 V N 0.852 120.694 119.914 -0.120 0.000 2.295 236 V HA -0.301 3.779 4.120 -0.067 0.000 0.246 236 V C 2.251 178.323 176.094 -0.037 0.000 1.049 236 V CA 1.876 64.147 62.300 -0.049 0.000 1.024 236 V CB -0.676 31.057 31.823 -0.150 0.000 0.648 236 V HN 0.505 nan 8.190 nan 0.000 0.447 237 I N 0.756 121.230 120.570 -0.161 0.000 2.286 237 I HA -0.182 3.948 4.170 -0.067 0.000 0.248 237 I C 2.562 178.555 176.117 -0.207 0.000 1.115 237 I CA 1.635 62.743 61.300 -0.320 0.000 1.392 237 I CB -0.891 36.654 38.000 -0.758 0.000 1.065 237 I HN 0.421 nan 8.210 nan 0.000 0.418 238 G N 0.150 108.884 108.800 -0.109 0.000 2.421 238 G HA2 -0.244 3.676 3.960 -0.067 0.000 0.216 238 G HA3 -0.244 3.676 3.960 -0.067 0.000 0.216 238 G C 1.437 176.317 174.900 -0.033 0.000 1.171 238 G CA 0.189 45.249 45.100 -0.067 0.000 0.775 238 G HN 0.332 nan 8.290 nan 0.000 0.543 239 W N 0.880 122.135 121.300 -0.076 0.000 2.388 239 W HA 0.118 4.739 4.660 -0.065 0.000 0.294 239 W C 2.495 178.974 176.519 -0.068 0.000 1.212 239 W CA 0.353 57.659 57.345 -0.064 0.000 1.271 239 W CB -0.432 28.983 29.460 -0.075 0.000 1.126 239 W HN 0.178 nan 8.180 nan 0.000 0.535 240 I N 0.416 121.067 120.570 0.136 0.000 2.286 240 I HA -0.290 3.840 4.170 -0.067 0.000 0.248 240 I C 1.873 178.000 176.117 0.016 0.000 1.115 240 I CA 1.372 62.694 61.300 0.036 0.000 1.392 240 I CB -0.345 37.631 38.000 -0.041 0.000 1.065 240 I HN -0.206 nan 8.210 nan 0.000 0.418 241 K N 0.425 120.824 120.400 -0.001 0.000 2.374 241 K HA 0.298 4.578 4.320 -0.067 0.000 0.196 241 K C 0.778 177.392 176.600 0.023 0.000 1.023 241 K CA 0.594 56.881 56.287 -0.000 0.000 1.103 241 K CB 1.291 33.781 32.500 -0.017 0.000 0.848 241 K HN 0.464 nan 8.250 nan 0.000 0.528 242 G N 0.876 109.704 108.800 0.046 0.000 1.969 242 G HA2 -0.062 3.858 3.960 -0.067 0.000 0.055 242 G HA3 -0.062 3.858 3.960 -0.067 0.000 0.055 242 G C -1.343 173.584 174.900 0.045 0.000 0.734 242 G CA -0.617 44.511 45.100 0.046 0.000 1.109 242 G HN -0.069 nan 8.290 nan 0.000 0.348 243 K N 1.290 121.659 120.400 -0.051 0.000 2.328 243 K HA 0.628 4.908 4.320 -0.067 0.000 0.246 243 K C -2.797 173.610 176.600 -0.321 0.000 0.955 243 K CA -1.858 54.307 56.287 -0.203 0.000 0.817 243 K CB 2.065 34.491 32.500 -0.123 0.000 1.208 243 K HN 0.125 nan 8.250 nan 0.000 0.432 244 P HA 0.134 nan 4.420 nan 0.000 0.268 244 P C -0.070 177.070 177.300 -0.268 0.000 1.541 244 P CA -0.250 62.542 63.100 -0.512 0.000 1.093 244 P CB 0.166 31.303 31.700 -0.938 0.000 1.551 245 G N 1.760 110.487 108.800 -0.122 0.000 2.491 245 G HA2 0.174 4.093 3.960 -0.067 0.000 0.242 245 G HA3 0.174 4.093 3.960 -0.067 0.000 0.242 245 G C 1.231 176.117 174.900 -0.022 0.000 1.266 245 G CA -0.211 44.856 45.100 -0.055 0.000 0.844 245 G HN 0.397 nan 8.290 nan 0.000 0.571 246 S N 1.720 117.412 115.700 -0.015 0.000 2.402 246 S HA -0.110 4.320 4.470 -0.067 0.000 0.229 246 S C 2.209 176.843 174.600 0.056 0.000 1.021 246 S CA 0.752 58.960 58.200 0.014 0.000 0.974 246 S CB -0.317 62.888 63.200 0.009 0.000 0.800 246 S HN 0.451 nan 8.310 nan 0.000 0.484 247 L N 1.374 122.629 121.223 0.053 0.000 2.046 247 L HA 0.003 4.303 4.340 -0.067 0.000 0.208 247 L C 3.017 179.964 176.870 0.127 0.000 1.077 247 L CA 1.306 56.189 54.840 0.072 0.000 0.747 247 L CB -1.330 40.752 42.059 0.040 0.000 0.896 247 L HN 0.535 nan 8.230 nan 0.000 0.432 248 G N 0.286 109.196 108.800 0.184 0.000 2.402 248 G HA2 -0.191 3.729 3.960 -0.067 0.000 0.216 248 G HA3 -0.191 3.729 3.960 -0.067 0.000 0.216 248 G C 1.597 176.662 174.900 0.274 0.000 1.162 248 G CA 0.537 45.866 45.100 0.381 0.000 0.777 248 G HN 0.246 nan 8.290 nan 0.000 0.539 249 I N 1.061 121.725 120.570 0.157 0.000 2.127 249 I HA -0.201 3.929 4.170 -0.067 0.000 0.241 249 I C 2.973 179.118 176.117 0.046 0.000 1.075 249 I CA 1.520 62.886 61.300 0.110 0.000 1.334 249 I CB -0.372 37.677 38.000 0.081 0.000 1.040 249 I HN 0.189 nan 8.210 nan 0.000 0.405 250 V N -2.861 117.098 119.914 0.074 0.000 2.548 250 V HA -0.139 3.941 4.120 -0.067 0.000 0.249 250 V C 2.299 178.355 176.094 -0.064 0.000 1.055 250 V CA 1.811 64.161 62.300 0.085 0.000 1.065 250 V CB -0.639 31.318 31.823 0.224 0.000 0.681 250 V HN 0.271 nan 8.190 nan 0.000 0.462 251 S N 1.448 117.068 115.700 -0.132 0.000 2.383 251 S HA 0.018 4.448 4.470 -0.067 0.000 0.227 251 S C 2.007 176.034 174.600 -0.955 0.000 1.026 251 S CA 1.464 59.431 58.200 -0.389 0.000 0.981 251 S CB -0.693 62.266 63.200 -0.401 0.000 0.818 251 S HN 0.821 nan 8.310 nan 0.000 0.472 252 G N 1.327 109.450 108.800 -1.128 0.000 2.402 252 G HA2 -0.013 3.907 3.960 -0.067 0.000 0.216 252 G HA3 -0.013 3.907 3.960 -0.067 0.000 0.216 252 G C 1.566 176.107 174.900 -0.600 0.000 1.162 252 G CA 0.789 45.096 45.100 -1.323 0.000 0.777 252 G HN 0.555 nan 8.290 nan 0.000 0.539 253 A N 0.853 123.438 122.820 -0.390 0.000 1.902 253 A HA 0.028 4.307 4.320 -0.067 0.000 0.217 253 A C 2.373 179.594 177.584 -0.605 0.000 1.181 253 A CA 1.296 53.085 52.037 -0.413 0.000 0.623 253 A CB -0.364 18.480 19.000 -0.259 0.000 0.818 253 A HN 0.383 nan 8.150 nan 0.000 0.443 254 I N -0.382 119.858 120.570 -0.550 0.000 2.394 254 I HA -0.232 3.898 4.170 -0.067 0.000 0.251 254 I C 2.873 178.622 176.117 -0.613 0.000 1.136 254 I CA 0.810 61.745 61.300 -0.608 0.000 1.425 254 I CB -0.289 37.431 38.000 -0.467 0.000 1.079 254 I HN 0.364 nan 8.210 nan 0.000 0.425 255 A N 1.014 123.516 122.820 -0.531 0.000 1.898 255 A HA -0.095 4.185 4.320 -0.067 0.000 0.216 255 A C 2.451 179.841 177.584 -0.325 0.000 1.181 255 A CA 1.801 53.608 52.037 -0.384 0.000 0.620 255 A CB -1.319 17.517 19.000 -0.273 0.000 0.819 255 A HN 0.434 nan 8.150 nan 0.000 0.442 256 G N -0.251 108.334 108.800 -0.359 0.000 2.408 256 G HA2 -0.123 3.797 3.960 -0.067 0.000 0.217 256 G HA3 -0.123 3.797 3.960 -0.067 0.000 0.217 256 G C 1.544 176.161 174.900 -0.473 0.000 1.150 256 G CA 0.997 45.913 45.100 -0.308 0.000 0.776 256 G HN 0.427 nan 8.290 nan 0.000 0.542 257 L N 0.548 121.300 121.223 -0.785 0.000 2.093 257 L HA 0.005 4.305 4.340 -0.067 0.000 0.208 257 L C 3.365 179.706 176.870 -0.882 0.000 1.085 257 L CA 0.959 55.076 54.840 -1.205 0.000 0.755 257 L CB -0.329 40.434 42.059 -2.160 0.000 0.904 257 L HN 0.296 nan 8.230 nan 0.000 0.435 258 A N -0.040 122.374 122.820 -0.677 0.000 1.898 258 A HA -0.090 4.190 4.320 -0.067 0.000 0.216 258 A C 2.510 179.938 177.584 -0.259 0.000 1.181 258 A CA 1.525 53.230 52.037 -0.553 0.000 0.620 258 A CB -0.612 18.048 19.000 -0.566 0.000 0.819 258 A HN 0.373 nan 8.150 nan 0.000 0.442 259 A N -0.628 122.086 122.820 -0.176 0.000 1.930 259 A HA -0.016 4.264 4.320 -0.067 0.000 0.217 259 A C 2.007 179.541 177.584 -0.083 0.000 1.175 259 A CA 1.610 53.615 52.037 -0.053 0.000 0.627 259 A CB -0.442 18.616 19.000 0.098 0.000 0.815 259 A HN 0.514 nan 8.150 nan 0.000 0.443 260 I N -0.447 120.056 120.570 -0.112 0.000 2.761 260 I HA -0.078 4.051 4.170 -0.067 0.000 0.261 260 I C 2.171 178.317 176.117 0.049 0.000 1.198 260 I CA 1.453 62.707 61.300 -0.078 0.000 1.482 260 I CB -0.428 37.486 38.000 -0.143 0.000 1.100 260 I HN 0.254 nan 8.210 nan 0.000 0.445 261 T N 2.845 117.497 114.554 0.163 0.000 2.653 261 T HA -0.108 4.202 4.350 -0.067 0.000 0.268 261 T C -0.629 174.341 174.700 0.450 0.000 1.035 261 T CA 2.210 64.584 62.100 0.457 0.000 1.154 261 T CB -1.314 67.994 68.868 0.734 0.000 0.862 261 T HN 0.369 nan 8.240 nan 0.000 0.441 262 P HA 0.178 nan 4.420 nan 0.000 0.229 262 P C 0.668 178.151 177.300 0.304 0.000 1.160 262 P CA 0.914 64.216 63.100 0.337 0.000 0.777 262 P CB 0.053 31.889 31.700 0.227 0.000 0.814 263 A N -0.639 122.276 122.820 0.159 0.000 2.382 263 A HA 0.543 4.823 4.320 -0.067 0.000 0.228 263 A C 2.167 179.643 177.584 -0.181 0.000 1.217 263 A CA 0.620 52.702 52.037 0.074 0.000 0.923 263 A CB -0.668 18.340 19.000 0.014 0.000 0.979 263 A HN 0.092 nan 8.150 nan 0.000 0.515 264 A N 0.152 122.860 122.820 -0.185 0.000 1.971 264 A HA -0.075 4.205 4.320 -0.067 0.000 0.222 264 A C 2.042 179.117 177.584 -0.848 0.000 1.182 264 A CA 2.096 53.919 52.037 -0.356 0.000 0.649 264 A CB -0.962 18.002 19.000 -0.060 0.000 0.818 264 A HN 0.946 nan 8.150 nan 0.000 0.458 265 G N -3.405 104.287 108.800 -1.846 0.000 3.189 265 G HA2 0.369 4.289 3.960 -0.067 0.000 0.225 265 G HA3 0.369 4.289 3.960 -0.067 0.000 0.225 265 G C 0.780 175.089 174.900 -0.985 0.000 1.159 265 G CA 0.334 44.362 45.100 -1.786 0.000 0.763 265 G HN 0.507 nan 8.290 nan 0.000 0.549 266 F N -0.211 119.545 119.950 -0.324 0.000 2.778 266 F HA 0.272 4.761 4.527 -0.064 0.000 0.314 266 F C 0.912 176.619 175.800 -0.156 0.000 1.073 266 F CA -0.539 57.366 58.000 -0.158 0.000 1.218 266 F CB 0.730 39.667 39.000 -0.105 0.000 1.037 266 F HN 0.011 nan 8.300 nan 0.000 0.594 267 V N -1.021 118.881 119.914 -0.020 0.000 2.975 267 V HA 0.571 4.651 4.120 -0.067 0.000 0.318 267 V C -0.606 175.450 176.094 -0.063 0.000 1.077 267 V CA -1.021 61.255 62.300 -0.040 0.000 1.000 267 V CB 1.477 33.290 31.823 -0.016 0.000 1.066 267 V HN 0.111 nan 8.190 nan 0.000 0.452 268 D N 0.845 121.224 120.400 -0.035 0.000 2.466 268 D HA 0.303 4.903 4.640 -0.067 0.000 0.262 268 D C 0.966 177.265 176.300 -0.003 0.000 1.177 268 D CA -0.103 53.885 54.000 -0.020 0.000 1.035 268 D CB 1.270 42.074 40.800 0.006 0.000 1.105 268 D HN 0.334 nan 8.370 nan 0.000 0.551 269 V N -0.011 119.904 119.914 0.002 0.000 2.392 269 V HA -0.251 3.829 4.120 -0.067 0.000 0.249 269 V C 1.997 178.105 176.094 0.023 0.000 1.059 269 V CA 1.960 64.263 62.300 0.005 0.000 1.051 269 V CB -0.603 31.224 31.823 0.006 0.000 0.658 269 V HN 0.537 nan 8.190 nan 0.000 0.455 270 K N -0.202 120.224 120.400 0.042 0.000 2.097 270 K HA -0.050 4.229 4.320 -0.067 0.000 0.205 270 K C 2.140 178.785 176.600 0.076 0.000 1.050 270 K CA 1.316 57.638 56.287 0.058 0.000 0.938 270 K CB -0.643 31.901 32.500 0.073 0.000 0.718 270 K HN 0.598 nan 8.250 nan 0.000 0.442 271 G N 1.159 110.009 108.800 0.084 0.000 2.408 271 G HA2 -0.226 3.694 3.960 -0.067 0.000 0.217 271 G HA3 -0.226 3.694 3.960 -0.067 0.000 0.217 271 G C 1.627 176.567 174.900 0.067 0.000 1.150 271 G CA 0.818 45.975 45.100 0.094 0.000 0.776 271 G HN 0.331 nan 8.290 nan 0.000 0.542 272 A N 0.782 123.622 122.820 0.032 0.000 1.933 272 A HA 0.044 4.324 4.320 -0.067 0.000 0.218 272 A C 2.376 179.984 177.584 0.040 0.000 1.175 272 A CA 1.190 53.233 52.037 0.011 0.000 0.628 272 A CB -0.337 18.651 19.000 -0.021 0.000 0.814 272 A HN 0.380 nan 8.150 nan 0.000 0.444 273 I N -0.549 120.049 120.570 0.047 0.000 2.226 273 I HA -0.214 3.916 4.170 -0.067 0.000 0.245 273 I C 2.337 178.511 176.117 0.095 0.000 1.100 273 I CA 1.138 62.471 61.300 0.055 0.000 1.374 273 I CB -0.285 37.739 38.000 0.040 0.000 1.057 273 I HN 0.161 nan 8.210 nan 0.000 0.413 274 V N 1.078 121.067 119.914 0.125 0.000 2.307 274 V HA -0.272 3.808 4.120 -0.067 0.000 0.245 274 V C 2.304 178.587 176.094 0.314 0.000 1.045 274 V CA 1.787 64.199 62.300 0.186 0.000 1.024 274 V CB -0.366 31.579 31.823 0.204 0.000 0.651 274 V HN 0.321 nan 8.190 nan 0.000 0.449 275 I N 0.672 121.435 120.570 0.321 0.000 2.163 275 I HA -0.197 3.933 4.170 -0.067 0.000 0.243 275 I C 2.564 178.943 176.117 0.437 0.000 1.085 275 I CA 1.823 63.402 61.300 0.466 0.000 1.347 275 I CB -0.876 37.182 38.000 0.097 0.000 1.044 275 I HN 0.422 nan 8.210 nan 0.000 0.408 276 G N 0.802 109.721 108.800 0.198 0.000 2.402 276 G HA2 -0.243 3.677 3.960 -0.067 0.000 0.216 276 G HA3 -0.243 3.677 3.960 -0.067 0.000 0.216 276 G C 1.619 176.602 174.900 0.138 0.000 1.162 276 G CA 0.510 45.683 45.100 0.121 0.000 0.777 276 G HN 0.242 nan 8.290 nan 0.000 0.539 277 L N 0.953 122.255 121.223 0.132 0.000 2.017 277 L HA -0.021 4.279 4.340 -0.067 0.000 0.208 277 L C 2.896 179.789 176.870 0.039 0.000 1.073 277 L CA 1.592 56.492 54.840 0.099 0.000 0.745 277 L CB -0.683 41.425 42.059 0.082 0.000 0.894 277 L HN 0.084 nan 8.230 nan 0.000 0.432 278 V N 0.113 120.013 119.914 -0.023 0.000 2.427 278 V HA -0.240 3.840 4.120 -0.067 0.000 0.248 278 V C 2.810 178.710 176.094 -0.323 0.000 1.051 278 V CA 1.439 63.547 62.300 -0.321 0.000 1.048 278 V CB -1.390 29.934 31.823 -0.833 0.000 0.666 278 V HN 0.615 nan 8.190 nan 0.000 0.456 279 A N 0.771 123.557 122.820 -0.057 0.000 1.883 279 A HA -0.130 4.150 4.320 -0.067 0.000 0.217 279 A C 2.458 180.123 177.584 0.135 0.000 1.186 279 A CA 2.076 54.174 52.037 0.101 0.000 0.624 279 A CB -1.347 17.805 19.000 0.253 0.000 0.822 279 A HN 0.517 nan 8.150 nan 0.000 0.444 280 G N -0.060 108.852 108.800 0.186 0.000 2.446 280 G HA2 -0.225 3.695 3.960 -0.067 0.000 0.217 280 G HA3 -0.225 3.695 3.960 -0.067 0.000 0.217 280 G C 1.542 176.634 174.900 0.321 0.000 1.168 280 G CA 1.246 46.586 45.100 0.400 0.000 0.771 280 G HN 0.494 nan 8.290 nan 0.000 0.551 281 I N 0.881 121.505 120.570 0.089 0.000 2.162 281 I HA -0.145 3.985 4.170 -0.067 0.000 0.238 281 I C 2.998 179.113 176.117 -0.003 0.000 1.076 281 I CA 1.270 62.563 61.300 -0.012 0.000 1.353 281 I CB -0.464 37.489 38.000 -0.079 0.000 1.063 281 I HN 0.178 nan 8.210 nan 0.000 0.408 282 V N -1.639 118.237 119.914 -0.063 0.000 2.407 282 V HA -0.260 3.820 4.120 -0.067 0.000 0.248 282 V C 2.373 178.476 176.094 0.015 0.000 1.055 282 V CA 1.585 63.846 62.300 -0.065 0.000 1.049 282 V CB -1.405 30.323 31.823 -0.157 0.000 0.662 282 V HN 0.502 nan 8.190 nan 0.000 0.455 283 C N -0.628 118.738 119.300 0.110 0.000 2.450 283 C HA -0.003 4.417 4.460 -0.067 0.000 0.279 283 C C 2.560 177.705 174.990 0.258 0.000 1.335 283 C CA 1.149 60.275 59.018 0.180 0.000 1.749 283 C CB -1.266 26.638 27.740 0.273 0.000 1.963 283 C HN 0.720 nan 8.230 nan 0.000 0.501 284 Y N 1.453 121.795 120.300 0.070 0.000 2.200 284 Y HA -0.065 4.444 4.550 -0.068 0.000 0.290 284 Y C 2.231 178.033 175.900 -0.163 0.000 1.137 284 Y CA 1.412 59.296 58.100 -0.359 0.000 1.163 284 Y CB -0.412 37.540 38.460 -0.847 0.000 0.988 284 Y HN 0.215 nan 8.280 nan 0.000 0.518 285 L N -0.736 120.556 121.223 0.114 0.000 2.083 285 L HA -0.229 4.071 4.340 -0.067 0.000 0.209 285 L C 2.707 179.652 176.870 0.125 0.000 1.083 285 L CA 1.141 56.046 54.840 0.108 0.000 0.752 285 L CB -1.028 41.061 42.059 0.050 0.000 0.899 285 L HN 0.293 nan 8.230 nan 0.000 0.433 286 A N -0.150 122.719 122.820 0.083 0.000 1.902 286 A HA -0.261 4.019 4.320 -0.067 0.000 0.217 286 A C 2.355 180.117 177.584 0.296 0.000 1.181 286 A CA 1.851 53.975 52.037 0.146 0.000 0.623 286 A CB -0.483 18.388 19.000 -0.214 0.000 0.818 286 A HN 0.428 nan 8.150 nan 0.000 0.443 287 M N -0.366 119.309 119.600 0.124 0.000 2.067 287 M HA -0.205 4.235 4.480 -0.067 0.000 0.260 287 M C 1.409 177.760 176.300 0.085 0.000 1.069 287 M CA 2.543 57.906 55.300 0.106 0.000 1.117 287 M CB -0.387 32.184 32.600 -0.049 0.000 1.334 287 M HN 0.333 nan 8.290 nan 0.000 0.407 288 D N -0.050 120.354 120.400 0.006 0.000 2.149 288 D HA -0.175 4.425 4.640 -0.067 0.000 0.198 288 D C 1.603 177.993 176.300 0.150 0.000 0.990 288 D CA 1.410 55.442 54.000 0.052 0.000 0.839 288 D CB -0.366 40.483 40.800 0.081 0.000 0.948 288 D HN 0.475 nan 8.370 nan 0.000 0.460 289 F N 1.350 121.356 119.950 0.093 0.000 2.163 289 F HA -0.104 4.382 4.527 -0.068 0.000 0.297 289 F C 2.195 178.062 175.800 0.111 0.000 1.094 289 F CA 1.089 59.157 58.000 0.113 0.000 1.290 289 F CB 0.072 39.166 39.000 0.156 0.000 1.017 289 F HN -0.146 nan 8.300 nan 0.000 0.483 290 R N 0.647 121.268 120.500 0.203 0.000 2.148 290 R HA -0.054 4.246 4.340 -0.067 0.000 0.223 290 R C 1.768 178.055 176.300 -0.022 0.000 1.088 290 R CA 2.001 58.109 56.100 0.015 0.000 0.985 290 R CB -1.461 28.934 30.300 0.157 0.000 0.880 290 R HN 0.412 nan 8.270 nan 0.000 0.451 291 I N 1.063 121.655 120.570 0.036 0.000 2.286 291 I HA -0.168 3.962 4.170 -0.067 0.000 0.245 291 I C 2.570 178.663 176.117 -0.040 0.000 1.104 291 I CA 1.480 62.805 61.300 0.042 0.000 1.397 291 I CB -0.328 37.693 38.000 0.034 0.000 1.072 291 I HN 0.295 nan 8.210 nan 0.000 0.417 292 K N 1.257 121.598 120.400 -0.099 0.000 2.147 292 K HA -0.179 4.101 4.320 -0.067 0.000 0.205 292 K C 1.653 178.131 176.600 -0.203 0.000 1.049 292 K CA 1.297 57.500 56.287 -0.140 0.000 0.936 292 K CB 0.136 32.550 32.500 -0.143 0.000 0.722 292 K HN 0.038 nan 8.250 nan 0.000 0.446 293 K N 1.151 121.362 120.400 -0.314 0.000 2.487 293 K HA 0.021 4.301 4.320 -0.067 0.000 0.192 293 K C -0.013 176.519 176.600 -0.115 0.000 1.027 293 K CA 0.318 56.433 56.287 -0.287 0.000 1.054 293 K CB 0.178 32.407 32.500 -0.452 0.000 0.824 293 K HN 0.216 nan 8.250 nan 0.000 0.510 294 K N 0.424 120.803 120.400 -0.034 0.000 3.088 294 K HA -0.181 4.099 4.320 -0.067 0.000 0.273 294 K C -0.346 176.390 176.600 0.226 0.000 1.111 294 K CA 0.427 56.788 56.287 0.124 0.000 0.803 294 K CB -1.552 30.990 32.500 0.069 0.000 1.226 294 K HN 0.205 nan 8.250 nan 0.000 0.485 295 I N 1.180 121.793 120.570 0.072 0.000 2.396 295 I HA 0.002 4.132 4.170 -0.067 0.000 0.289 295 I C 0.926 176.960 176.117 -0.138 0.000 1.056 295 I CA -0.245 61.029 61.300 -0.043 0.000 1.365 295 I CB 0.705 38.632 38.000 -0.121 0.000 1.407 295 I HN 0.016 nan 8.210 nan 0.000 0.509 296 D N 6.571 126.700 120.400 -0.453 0.000 2.801 296 D HA -0.053 4.547 4.640 -0.067 0.000 0.232 296 D C 0.410 176.451 176.300 -0.432 0.000 1.128 296 D CA 0.100 53.551 54.000 -0.915 0.000 1.003 296 D CB 0.124 40.084 40.800 -1.401 0.000 1.110 296 D HN 0.319 nan 8.370 nan 0.000 0.477 297 E N 1.031 121.098 120.200 -0.222 0.000 2.110 297 E HA 0.057 4.367 4.350 -0.067 0.000 0.300 297 E C 0.770 177.317 176.600 -0.090 0.000 1.278 297 E CA -0.079 56.254 56.400 -0.111 0.000 1.365 297 E CB -0.076 29.614 29.700 -0.017 0.000 1.283 297 E HN 0.219 nan 8.360 nan 0.000 0.490 298 S N 1.769 117.364 115.700 -0.176 0.000 2.412 298 S HA -0.262 4.168 4.470 -0.067 0.000 0.311 298 S C 1.468 176.013 174.600 -0.092 0.000 1.182 298 S CA 1.819 59.928 58.200 -0.150 0.000 1.365 298 S CB -0.291 62.794 63.200 -0.191 0.000 1.295 298 S HN 0.608 nan 8.310 nan 0.000 0.463 299 L N 1.374 122.503 121.223 -0.158 0.000 2.783 299 L HA 0.249 4.549 4.340 -0.067 0.000 0.236 299 L C -0.251 176.652 176.870 0.054 0.000 1.225 299 L CA -0.102 54.661 54.840 -0.127 0.000 1.026 299 L CB -0.476 41.311 42.059 -0.453 0.000 1.314 299 L HN 0.204 nan 8.230 nan 0.000 0.489 300 D N 0.830 121.288 120.400 0.097 0.000 2.708 300 D HA -0.237 4.363 4.640 -0.067 0.000 0.236 300 D C 1.415 177.870 176.300 0.260 0.000 1.146 300 D CA 0.875 54.992 54.000 0.194 0.000 0.662 300 D CB -0.176 40.739 40.800 0.192 0.000 1.059 300 D HN 0.539 nan 8.370 nan 0.000 0.428 301 A N -0.869 122.116 122.820 0.274 0.000 1.933 301 A HA -0.140 4.140 4.320 -0.067 0.000 0.218 301 A C 2.046 179.837 177.584 0.345 0.000 1.175 301 A CA 1.713 53.983 52.037 0.390 0.000 0.628 301 A CB -0.560 18.597 19.000 0.261 0.000 0.814 301 A HN 0.546 nan 8.150 nan 0.000 0.444 302 W N 0.628 121.989 121.300 0.103 0.000 2.380 302 W HA -0.064 4.556 4.660 -0.067 0.000 0.317 302 W C 2.463 178.992 176.519 0.017 0.000 1.196 302 W CA 2.155 59.498 57.345 -0.003 0.000 1.307 302 W CB -0.468 28.936 29.460 -0.094 0.000 1.157 302 W HN 0.315 nan 8.180 nan 0.000 0.483 303 A N 0.495 123.239 122.820 -0.126 0.000 1.908 303 A HA -0.179 4.101 4.320 -0.067 0.000 0.218 303 A C 1.964 179.418 177.584 -0.216 0.000 1.181 303 A CA 2.215 54.038 52.037 -0.357 0.000 0.627 303 A CB -0.866 18.162 19.000 0.045 0.000 0.818 303 A HN 0.333 nan 8.150 nan 0.000 0.445 304 I N -1.221 119.308 120.570 -0.069 0.000 2.260 304 I HA -0.077 4.053 4.170 -0.067 0.000 0.237 304 I C 2.362 178.358 176.117 -0.201 0.000 1.075 304 I CA 1.305 62.518 61.300 -0.145 0.000 1.376 304 I CB -1.823 36.056 38.000 -0.202 0.000 1.107 304 I HN 0.407 nan 8.210 nan 0.000 0.420 305 H N 0.454 119.562 119.070 0.063 0.000 2.343 305 H HA 0.049 4.563 4.556 -0.070 0.000 0.303 305 H C 2.246 177.685 175.328 0.185 0.000 1.068 305 H CA 1.410 57.561 56.048 0.172 0.000 1.359 305 H CB -0.336 29.613 29.762 0.311 0.000 1.402 305 H HN 0.299 nan 8.280 nan 0.000 0.515 306 G N 2.014 110.925 108.800 0.185 0.000 2.484 306 G HA2 -0.192 3.728 3.960 -0.067 0.000 0.215 306 G HA3 -0.192 3.728 3.960 -0.067 0.000 0.215 306 G C 1.650 176.635 174.900 0.141 0.000 1.219 306 G CA 0.713 45.903 45.100 0.150 0.000 0.791 306 G HN 0.163 nan 8.290 nan 0.000 0.550 307 I N 1.932 122.351 120.570 -0.250 0.000 2.315 307 I HA -0.046 4.084 4.170 -0.067 0.000 0.248 307 I C 3.024 179.189 176.117 0.079 0.000 1.117 307 I CA 1.234 62.465 61.300 -0.115 0.000 1.404 307 I CB -1.621 36.161 38.000 -0.363 0.000 1.071 307 I HN 0.247 nan 8.210 nan 0.000 0.419 308 G N 0.760 109.585 108.800 0.043 0.000 2.402 308 G HA2 -0.161 3.759 3.960 -0.067 0.000 0.216 308 G HA3 -0.161 3.759 3.960 -0.067 0.000 0.216 308 G C 1.737 176.727 174.900 0.149 0.000 1.162 308 G CA 0.799 45.954 45.100 0.093 0.000 0.777 308 G HN 0.467 nan 8.290 nan 0.000 0.539 309 G N 0.447 109.364 108.800 0.194 0.000 2.422 309 G HA2 -0.083 3.837 3.960 -0.067 0.000 0.218 309 G HA3 -0.083 3.837 3.960 -0.067 0.000 0.218 309 G C 1.708 176.745 174.900 0.229 0.000 1.140 309 G CA 0.678 45.934 45.100 0.260 0.000 0.775 309 G HN 0.416 nan 8.290 nan 0.000 0.545 310 L N -0.390 120.992 121.223 0.265 0.000 2.005 310 L HA 0.028 4.328 4.340 -0.067 0.000 0.207 310 L C 2.606 179.611 176.870 0.226 0.000 1.072 310 L CA 1.652 56.634 54.840 0.236 0.000 0.744 310 L CB -0.330 41.906 42.059 0.295 0.000 0.895 310 L HN 0.552 nan 8.230 nan 0.000 0.433 311 W N 0.746 122.095 121.300 0.082 0.000 2.333 311 W HA -0.197 4.422 4.660 -0.068 0.000 0.316 311 W C 1.835 178.392 176.519 0.064 0.000 1.215 311 W CA 1.394 58.775 57.345 0.060 0.000 1.278 311 W CB -0.681 28.803 29.460 0.041 0.000 1.154 311 W HN 0.288 nan 8.180 nan 0.000 0.486 312 G N 0.696 109.285 108.800 -0.351 0.000 2.469 312 G HA2 -0.317 3.603 3.960 -0.067 0.000 0.219 312 G HA3 -0.317 3.603 3.960 -0.067 0.000 0.219 312 G C 1.581 176.308 174.900 -0.287 0.000 1.150 312 G CA 1.492 46.295 45.100 -0.495 0.000 0.763 312 G HN 0.378 nan 8.290 nan 0.000 0.561 313 S N -0.229 115.415 115.700 -0.093 0.000 2.383 313 S HA -0.073 4.356 4.470 -0.067 0.000 0.227 313 S C 2.455 177.006 174.600 -0.081 0.000 1.026 313 S CA 1.074 59.254 58.200 -0.032 0.000 0.981 313 S CB -0.109 63.107 63.200 0.027 0.000 0.818 313 S HN 0.200 nan 8.310 nan 0.000 0.472 314 V N 1.842 121.698 119.914 -0.097 0.000 2.379 314 V HA -0.079 4.001 4.120 -0.067 0.000 0.245 314 V C 2.622 178.614 176.094 -0.171 0.000 1.044 314 V CA 1.418 63.678 62.300 -0.067 0.000 1.036 314 V CB -1.137 30.720 31.823 0.058 0.000 0.664 314 V HN 0.516 nan 8.190 nan 0.000 0.453 315 A N 0.009 122.549 122.820 -0.467 0.000 1.978 315 A HA -0.181 4.099 4.320 -0.067 0.000 0.220 315 A C 2.386 179.820 177.584 -0.250 0.000 1.170 315 A CA 2.039 53.723 52.037 -0.588 0.000 0.636 315 A CB -0.678 17.566 19.000 -1.259 0.000 0.810 315 A HN 0.348 nan 8.150 nan 0.000 0.448 316 V N -0.180 119.627 119.914 -0.178 0.000 2.287 316 V HA -0.230 3.850 4.120 -0.067 0.000 0.248 316 V C 2.739 178.797 176.094 -0.061 0.000 1.053 316 V CA 2.070 64.332 62.300 -0.064 0.000 1.027 316 V CB -1.361 30.453 31.823 -0.014 0.000 0.646 316 V HN 0.625 nan 8.190 nan 0.000 0.447 317 G N -1.054 107.706 108.800 -0.066 0.000 2.559 317 G HA2 -0.103 3.817 3.960 -0.067 0.000 0.216 317 G HA3 -0.103 3.817 3.960 -0.067 0.000 0.216 317 G C 1.437 176.346 174.900 0.014 0.000 1.126 317 G CA 0.618 45.697 45.100 -0.035 0.000 0.778 317 G HN 0.529 nan 8.290 nan 0.000 0.543 318 I N -0.804 119.778 120.570 0.020 0.000 2.810 318 I HA 0.181 4.311 4.170 -0.067 0.000 0.262 318 I C 1.916 178.117 176.117 0.141 0.000 1.131 318 I CA 0.488 61.831 61.300 0.072 0.000 1.453 318 I CB 0.199 38.244 38.000 0.075 0.000 1.161 318 I HN 0.035 nan 8.210 nan 0.000 0.444 319 L N 0.765 122.062 121.223 0.124 0.000 2.693 319 L HA 0.372 4.672 4.340 -0.067 0.000 0.235 319 L C 1.071 178.036 176.870 0.159 0.000 1.127 319 L CA -0.414 54.560 54.840 0.224 0.000 0.914 319 L CB -0.002 42.143 42.059 0.143 0.000 1.193 319 L HN 0.026 nan 8.230 nan 0.000 0.502 320 A N 1.394 124.252 122.820 0.064 0.000 2.566 320 A HA -0.014 4.266 4.320 -0.067 0.000 0.245 320 A C 0.188 177.584 177.584 -0.314 0.000 1.056 320 A CA 0.337 52.350 52.037 -0.039 0.000 0.757 320 A CB -0.215 18.758 19.000 -0.046 0.000 0.979 320 A HN 0.308 nan 8.150 nan 0.000 0.508 321 N N 3.470 121.892 118.700 -0.463 0.000 2.437 321 N HA 0.327 5.027 4.740 -0.067 0.000 0.259 321 N C -2.135 173.117 175.510 -0.431 0.000 0.983 321 N CA -2.224 50.268 53.050 -0.930 0.000 0.937 321 N CB 1.666 39.715 38.487 -0.730 0.000 1.122 321 N HN 0.141 nan 8.380 nan 0.000 0.499 322 P HA -0.117 nan 4.420 nan 0.000 0.216 322 P C 0.467 177.702 177.300 -0.108 0.000 1.150 322 P CA 1.353 64.363 63.100 -0.151 0.000 0.843 322 P CB 0.411 32.061 31.700 -0.084 0.000 0.787 323 E N -1.056 119.068 120.200 -0.126 0.000 2.347 323 E HA -0.061 4.249 4.350 -0.067 0.000 0.196 323 E C 1.698 178.262 176.600 -0.059 0.000 1.008 323 E CA 0.513 56.872 56.400 -0.067 0.000 0.852 323 E CB -0.176 29.499 29.700 -0.042 0.000 0.783 323 E HN 0.134 nan 8.360 nan 0.000 0.505 324 V N 1.094 120.960 119.914 -0.079 0.000 2.300 324 V HA -0.073 4.007 4.120 -0.067 0.000 0.241 324 V C 1.252 177.350 176.094 0.006 0.000 1.034 324 V CA 1.204 63.477 62.300 -0.046 0.000 1.021 324 V CB -0.043 31.742 31.823 -0.064 0.000 0.662 324 V HN 0.172 nan 8.190 nan 0.000 0.458 325 N N -1.144 117.597 118.700 0.068 0.000 2.598 325 N HA 0.286 4.986 4.740 -0.067 0.000 0.295 325 N C 0.678 176.270 175.510 0.137 0.000 1.729 325 N CA 0.759 53.905 53.050 0.161 0.000 0.877 325 N CB 0.851 39.533 38.487 0.326 0.000 1.405 325 N HN 0.410 nan 8.380 nan 0.000 0.491 326 G N 0.181 108.976 108.800 -0.008 0.000 2.779 326 G HA2 -0.367 3.553 3.960 -0.067 0.000 0.230 326 G HA3 -0.367 3.553 3.960 -0.067 0.000 0.230 326 G C 0.045 174.824 174.900 -0.200 0.000 1.243 326 G CA 0.606 45.620 45.100 -0.143 0.000 0.769 326 G HN 0.407 nan 8.290 nan 0.000 0.516 327 Y N 1.990 122.244 120.300 -0.076 0.000 2.497 327 Y HA 0.476 4.986 4.550 -0.067 0.000 0.334 327 Y C 0.865 176.676 175.900 -0.148 0.000 1.199 327 Y CA 0.352 58.361 58.100 -0.151 0.000 1.425 327 Y CB 0.964 39.225 38.460 -0.331 0.000 1.291 327 Y HN 0.670 nan 8.280 nan 0.000 0.562 328 A N 1.805 124.655 122.820 0.049 0.000 2.386 328 A HA 0.792 5.072 4.320 -0.067 0.000 0.311 328 A C 0.046 177.681 177.584 0.086 0.000 1.068 328 A CA -0.106 51.955 52.037 0.039 0.000 0.743 328 A CB 0.905 19.951 19.000 0.077 0.000 1.258 328 A HN 0.857 nan 8.150 nan 0.000 0.429 329 G N -0.361 108.530 108.800 0.153 0.000 2.705 329 G HA2 0.482 4.402 3.960 -0.067 0.000 0.299 329 G HA3 0.482 4.402 3.960 -0.067 0.000 0.299 329 G C 0.738 175.737 174.900 0.166 0.000 1.315 329 G CA -0.254 44.929 45.100 0.138 0.000 1.045 329 G HN 1.002 nan 8.290 nan 0.000 0.517 330 L N -0.430 120.856 121.223 0.105 0.000 2.034 330 L HA -0.104 4.196 4.340 -0.067 0.000 0.217 330 L C 2.443 179.344 176.870 0.051 0.000 1.077 330 L CA 1.650 56.532 54.840 0.070 0.000 0.769 330 L CB -0.310 41.780 42.059 0.052 0.000 0.890 330 L HN 0.343 nan 8.230 nan 0.000 0.435 331 L N -1.485 119.766 121.223 0.046 0.000 2.456 331 L HA -0.104 4.196 4.340 -0.067 0.000 0.224 331 L C 1.138 177.799 176.870 -0.349 0.000 1.148 331 L CA 1.236 55.996 54.840 -0.132 0.000 0.825 331 L CB -1.061 40.894 42.059 -0.174 0.000 0.937 331 L HN 0.285 nan 8.230 nan 0.000 0.450 332 F N -0.955 119.005 119.950 0.017 0.000 2.772 332 F HA 0.384 4.871 4.527 -0.066 0.000 0.302 332 F C 1.573 177.379 175.800 0.010 0.000 1.136 332 F CA 0.341 58.350 58.000 0.015 0.000 1.322 332 F CB 0.359 39.370 39.000 0.018 0.000 0.967 332 F HN 0.143 nan 8.300 nan 0.000 0.513 333 G N 0.751 109.605 108.800 0.089 0.000 2.199 333 G HA2 -0.331 3.589 3.960 -0.067 0.000 0.254 333 G HA3 -0.331 3.589 3.960 -0.067 0.000 0.254 333 G C 0.252 175.189 174.900 0.060 0.000 0.982 333 G CA -0.041 45.096 45.100 0.061 0.000 0.632 333 G HN 0.480 nan 8.290 nan 0.000 0.529 334 N N 1.063 119.811 118.700 0.081 0.000 2.707 334 N HA 0.421 5.121 4.740 -0.067 0.000 0.235 334 N C -1.064 174.474 175.510 0.046 0.000 1.028 334 N CA -1.606 51.478 53.050 0.057 0.000 0.906 334 N CB 1.564 40.087 38.487 0.060 0.000 1.131 334 N HN 0.087 nan 8.380 nan 0.000 0.509 335 P HA -0.086 nan 4.420 nan 0.000 0.229 335 P C 0.899 178.210 177.300 0.019 0.000 1.160 335 P CA 0.785 63.901 63.100 0.026 0.000 0.777 335 P CB 0.566 32.278 31.700 0.021 0.000 0.814 336 Q N -0.210 119.600 119.800 0.017 0.000 2.124 336 Q HA -0.112 4.188 4.340 -0.067 0.000 0.202 336 Q C 2.122 178.123 176.000 0.001 0.000 0.977 336 Q CA 1.070 56.879 55.803 0.010 0.000 0.850 336 Q CB -1.154 27.591 28.738 0.011 0.000 0.901 336 Q HN 0.119 nan 8.270 nan 0.000 0.429 337 L N -0.288 120.938 121.223 0.005 0.000 2.131 337 L HA -0.108 4.191 4.340 -0.067 0.000 0.210 337 L C 1.827 178.680 176.870 -0.028 0.000 1.092 337 L CA 1.321 56.151 54.840 -0.017 0.000 0.759 337 L CB -0.615 41.436 42.059 -0.013 0.000 0.903 337 L HN 0.322 nan 8.230 nan 0.000 0.435 338 L N -1.435 119.784 121.223 -0.006 0.000 2.093 338 L HA -0.114 4.186 4.340 -0.067 0.000 0.208 338 L C 2.339 179.204 176.870 -0.008 0.000 1.085 338 L CA 1.649 56.487 54.840 -0.003 0.000 0.755 338 L CB -0.665 41.405 42.059 0.018 0.000 0.904 338 L HN 0.086 nan 8.230 nan 0.000 0.435 339 V N -1.006 118.905 119.914 -0.005 0.000 2.427 339 V HA -0.231 3.849 4.120 -0.067 0.000 0.248 339 V C 2.559 178.638 176.094 -0.025 0.000 1.051 339 V CA 1.746 64.042 62.300 -0.006 0.000 1.048 339 V CB -0.597 31.226 31.823 0.000 0.000 0.666 339 V HN 0.489 nan 8.190 nan 0.000 0.456 340 S N -0.749 114.927 115.700 -0.040 0.000 2.368 340 S HA -0.212 4.218 4.470 -0.067 0.000 0.225 340 S C 2.031 176.574 174.600 -0.095 0.000 1.030 340 S CA 1.145 59.302 58.200 -0.072 0.000 0.999 340 S CB -0.277 62.875 63.200 -0.081 0.000 0.844 340 S HN 0.543 nan 8.310 nan 0.000 0.459 341 Q N 1.056 120.809 119.800 -0.079 0.000 2.046 341 Q HA 0.054 4.354 4.340 -0.067 0.000 0.200 341 Q C 2.299 178.264 176.000 -0.058 0.000 0.975 341 Q CA 1.021 56.777 55.803 -0.078 0.000 0.836 341 Q CB -0.745 27.955 28.738 -0.063 0.000 0.896 341 Q HN 0.497 nan 8.270 nan 0.000 0.428 342 L N 0.062 121.267 121.223 -0.031 0.000 2.083 342 L HA -0.172 4.128 4.340 -0.067 0.000 0.209 342 L C 2.396 179.255 176.870 -0.020 0.000 1.083 342 L CA 0.880 55.715 54.840 -0.009 0.000 0.752 342 L CB -0.463 41.602 42.059 0.010 0.000 0.899 342 L HN 0.172 nan 8.230 nan 0.000 0.433 343 I N -0.218 120.330 120.570 -0.036 0.000 2.252 343 I HA -0.265 3.865 4.170 -0.067 0.000 0.245 343 I C 2.805 178.868 176.117 -0.089 0.000 1.102 343 I CA 1.156 62.436 61.300 -0.033 0.000 1.385 343 I CB -0.448 37.532 38.000 -0.035 0.000 1.064 343 I HN 0.194 nan 8.210 nan 0.000 0.414 344 A N 0.371 123.093 122.820 -0.163 0.000 1.898 344 A HA -0.130 4.150 4.320 -0.067 0.000 0.216 344 A C 2.423 179.911 177.584 -0.161 0.000 1.181 344 A CA 1.578 53.472 52.037 -0.239 0.000 0.620 344 A CB -0.889 17.959 19.000 -0.253 0.000 0.819 344 A HN 0.232 nan 8.150 nan 0.000 0.442 345 V N -0.210 119.646 119.914 -0.095 0.000 2.358 345 V HA -0.207 3.873 4.120 -0.067 0.000 0.246 345 V C 3.043 179.109 176.094 -0.047 0.000 1.047 345 V CA 1.841 64.106 62.300 -0.058 0.000 1.035 345 V CB -1.126 30.689 31.823 -0.013 0.000 0.658 345 V HN 0.609 nan 8.190 nan 0.000 0.452 346 A N -0.406 122.403 122.820 -0.018 0.000 1.902 346 A HA -0.189 4.090 4.320 -0.067 0.000 0.217 346 A C 2.486 180.100 177.584 0.050 0.000 1.181 346 A CA 2.247 54.293 52.037 0.015 0.000 0.623 346 A CB -0.640 18.381 19.000 0.035 0.000 0.818 346 A HN 0.511 nan 8.150 nan 0.000 0.443 347 S N -0.166 115.569 115.700 0.059 0.000 2.345 347 S HA -0.155 4.275 4.470 -0.067 0.000 0.220 347 S C 2.285 176.994 174.600 0.182 0.000 1.031 347 S CA 2.031 60.324 58.200 0.155 0.000 0.996 347 S CB -0.801 62.507 63.200 0.181 0.000 0.882 347 S HN 0.888 nan 8.310 nan 0.000 0.445 348 T N 0.148 114.685 114.554 -0.028 0.000 2.867 348 T HA -0.083 4.227 4.350 -0.067 0.000 0.268 348 T C 1.816 176.615 174.700 0.165 0.000 1.057 348 T CA 1.763 63.734 62.100 -0.216 0.000 1.136 348 T CB -0.997 67.497 68.868 -0.623 0.000 0.874 348 T HN 0.289 nan 8.240 nan 0.000 0.466 349 T N 1.956 116.513 114.554 0.006 0.000 2.777 349 T HA 0.171 4.481 4.350 -0.067 0.000 0.266 349 T C 2.469 177.188 174.700 0.031 0.000 1.040 349 T CA 1.201 63.173 62.100 -0.213 0.000 1.141 349 T CB -0.714 67.867 68.868 -0.478 0.000 0.868 349 T HN 0.599 nan 8.240 nan 0.000 0.444 350 A N 0.121 123.037 122.820 0.160 0.000 1.897 350 A HA -0.010 4.270 4.320 -0.067 0.000 0.215 350 A C 2.083 179.904 177.584 0.395 0.000 1.181 350 A CA 1.186 53.385 52.037 0.270 0.000 0.620 350 A CB -0.947 18.184 19.000 0.219 0.000 0.821 350 A HN 0.577 nan 8.150 nan 0.000 0.443 351 Y N 0.548 121.054 120.300 0.344 0.000 2.145 351 Y HA -0.084 4.425 4.550 -0.067 0.000 0.286 351 Y C 2.712 178.839 175.900 0.378 0.000 1.145 351 Y CA 1.434 59.775 58.100 0.402 0.000 1.148 351 Y CB -0.400 38.427 38.460 0.611 0.000 0.981 351 Y HN 0.325 nan 8.280 nan 0.000 0.507 352 A N 0.093 123.352 122.820 0.731 0.000 1.873 352 A HA -0.276 4.004 4.320 -0.067 0.000 0.218 352 A C 2.167 180.037 177.584 0.477 0.000 1.193 352 A CA 1.951 54.319 52.037 0.551 0.000 0.629 352 A CB -1.576 17.831 19.000 0.677 0.000 0.826 352 A HN 0.640 nan 8.150 nan 0.000 0.447 353 F N 0.395 120.577 119.950 0.387 0.000 2.084 353 F HA -0.088 4.398 4.527 -0.068 0.000 0.296 353 F C 2.002 177.921 175.800 0.198 0.000 1.111 353 F CA 1.798 60.002 58.000 0.340 0.000 1.224 353 F CB -0.345 38.887 39.000 0.387 0.000 0.991 353 F HN 0.131 nan 8.300 nan 0.000 0.471 354 L N -0.755 120.545 121.223 0.127 0.000 2.056 354 L HA -0.186 4.114 4.340 -0.067 0.000 0.207 354 L C 2.316 179.094 176.870 -0.153 0.000 1.078 354 L CA 0.927 55.738 54.840 -0.048 0.000 0.749 354 L CB -0.861 41.247 42.059 0.082 0.000 0.901 354 L HN 0.013 nan 8.230 nan 0.000 0.433 355 V N -0.732 119.059 119.914 -0.206 0.000 2.453 355 V HA -0.224 3.856 4.120 -0.067 0.000 0.247 355 V C 2.525 178.544 176.094 -0.126 0.000 1.048 355 V CA 2.137 64.260 62.300 -0.296 0.000 1.049 355 V CB -0.610 30.807 31.823 -0.676 0.000 0.672 355 V HN 0.458 nan 8.190 nan 0.000 0.457 356 T N 0.455 115.003 114.554 -0.010 0.000 2.821 356 T HA -0.152 4.158 4.350 -0.067 0.000 0.267 356 T C 1.891 176.580 174.700 -0.019 0.000 1.046 356 T CA 1.403 63.585 62.100 0.136 0.000 1.139 356 T CB -0.296 68.754 68.868 0.304 0.000 0.871 356 T HN 0.242 nan 8.240 nan 0.000 0.454 357 L N 0.998 122.114 121.223 -0.178 0.000 2.046 357 L HA 0.029 4.329 4.340 -0.067 0.000 0.208 357 L C 2.107 178.901 176.870 -0.127 0.000 1.077 357 L CA 1.498 56.199 54.840 -0.230 0.000 0.747 357 L CB -0.588 41.229 42.059 -0.404 0.000 0.896 357 L HN 0.291 nan 8.230 nan 0.000 0.432 358 I N -1.499 119.002 120.570 -0.117 0.000 2.252 358 I HA -0.317 3.813 4.170 -0.067 0.000 0.245 358 I C 2.334 178.413 176.117 -0.063 0.000 1.102 358 I CA 1.133 62.377 61.300 -0.093 0.000 1.385 358 I CB -0.299 37.631 38.000 -0.117 0.000 1.064 358 I HN 0.227 nan 8.210 nan 0.000 0.414 359 L N 0.485 121.687 121.223 -0.036 0.000 2.046 359 L HA -0.194 4.106 4.340 -0.067 0.000 0.208 359 L C 2.890 179.775 176.870 0.025 0.000 1.077 359 L CA 1.345 56.195 54.840 0.016 0.000 0.747 359 L CB -0.739 41.383 42.059 0.104 0.000 0.896 359 L HN 0.246 nan 8.230 nan 0.000 0.432 360 A N 0.355 123.185 122.820 0.017 0.000 1.858 360 A HA -0.229 4.051 4.320 -0.067 0.000 0.216 360 A C 2.315 179.894 177.584 -0.008 0.000 1.190 360 A CA 1.777 53.818 52.037 0.007 0.000 0.617 360 A CB -0.391 18.601 19.000 -0.014 0.000 0.827 360 A HN 0.309 nan 8.150 nan 0.000 0.443 361 K N -0.298 120.087 120.400 -0.025 0.000 2.097 361 K HA -0.064 4.216 4.320 -0.067 0.000 0.206 361 K C 2.306 178.895 176.600 -0.018 0.000 1.049 361 K CA 1.079 57.351 56.287 -0.025 0.000 0.933 361 K CB -0.339 32.139 32.500 -0.036 0.000 0.717 361 K HN 0.454 nan 8.250 nan 0.000 0.442 362 A N 1.089 123.897 122.820 -0.020 0.000 1.877 362 A HA -0.133 4.147 4.320 -0.067 0.000 0.216 362 A C 2.397 179.979 177.584 -0.002 0.000 1.186 362 A CA 1.508 53.535 52.037 -0.017 0.000 0.620 362 A CB -0.730 18.254 19.000 -0.026 0.000 0.822 362 A HN 0.071 nan 8.150 nan 0.000 0.443 363 V N 0.543 120.462 119.914 0.008 0.000 2.407 363 V HA -0.231 3.849 4.120 -0.067 0.000 0.248 363 V C 2.369 178.470 176.094 0.011 0.000 1.055 363 V CA 2.359 64.669 62.300 0.017 0.000 1.049 363 V CB -0.793 31.047 31.823 0.028 0.000 0.662 363 V HN 0.612 nan 8.190 nan 0.000 0.455 364 D N 0.303 120.706 120.400 0.006 0.000 2.123 364 D HA -0.144 4.456 4.640 -0.067 0.000 0.196 364 D C 2.139 178.440 176.300 0.001 0.000 0.992 364 D CA 1.655 55.657 54.000 0.003 0.000 0.833 364 D CB -0.077 40.721 40.800 -0.003 0.000 0.954 364 D HN 0.393 nan 8.370 nan 0.000 0.455 365 A N 0.258 123.077 122.820 -0.002 0.000 1.929 365 A HA 0.141 4.421 4.320 -0.067 0.000 0.216 365 A C 2.306 179.889 177.584 -0.000 0.000 1.176 365 A CA 1.926 53.961 52.037 -0.003 0.000 0.628 365 A CB -0.707 18.288 19.000 -0.007 0.000 0.816 365 A HN 0.273 nan 8.150 nan 0.000 0.444 366 A N -0.550 122.271 122.820 0.002 0.000 1.897 366 A HA 0.132 4.412 4.320 -0.067 0.000 0.215 366 A C 2.016 179.604 177.584 0.008 0.000 1.181 366 A CA 2.420 54.461 52.037 0.005 0.000 0.620 366 A CB -0.573 18.432 19.000 0.009 0.000 0.821 366 A HN 1.246 nan 8.150 nan 0.000 0.443 367 V N -5.819 114.100 119.914 0.010 0.000 3.426 367 V HA 0.582 4.662 4.120 -0.067 0.000 0.271 367 V C 0.792 176.892 176.094 0.010 0.000 1.530 367 V CA 0.457 62.764 62.300 0.011 0.000 1.021 367 V CB -0.589 31.243 31.823 0.015 0.000 0.824 367 V HN 1.868 nan 8.190 nan 0.000 0.432 368 G N 0.897 109.703 108.800 0.010 0.000 3.409 368 G HA2 -0.119 3.801 3.960 -0.067 0.000 0.686 368 G HA3 -0.119 3.801 3.960 -0.067 0.000 0.686 368 G C -0.269 174.639 174.900 0.013 0.000 1.017 368 G CA -0.002 45.103 45.100 0.008 0.000 0.854 368 G HN 0.405 nan 8.290 nan 0.000 0.508 369 L N 1.413 122.644 121.223 0.012 0.000 2.127 369 L HA 0.205 4.505 4.340 -0.067 0.000 0.203 369 L C 2.085 178.964 176.870 0.014 0.000 1.080 369 L CA 0.795 55.647 54.840 0.019 0.000 0.768 369 L CB -0.053 42.015 42.059 0.015 0.000 0.924 369 L HN 0.630 nan 8.230 nan 0.000 0.444 370 R N 0.747 121.249 120.500 0.004 0.000 2.441 370 R HA 0.307 4.607 4.340 -0.067 0.000 0.284 370 R C -0.363 175.937 176.300 0.001 0.000 1.070 370 R CA -0.418 55.682 56.100 -0.001 0.000 1.047 370 R CB 1.186 31.483 30.300 -0.005 0.000 1.016 370 R HN -0.027 nan 8.270 nan 0.000 0.477 371 V N 1.443 121.356 119.914 -0.001 0.000 3.264 371 V HA 0.293 4.373 4.120 -0.067 0.000 0.304 371 V C 0.390 176.488 176.094 0.007 0.000 1.086 371 V CA -0.522 61.778 62.300 0.000 0.000 1.090 371 V CB 1.271 33.092 31.823 -0.004 0.000 1.112 371 V HN 0.964 nan 8.190 nan 0.000 0.472 372 S N 1.564 117.269 115.700 0.009 0.000 2.589 372 S HA 0.127 4.557 4.470 -0.067 0.000 0.265 372 S C 1.162 175.777 174.600 0.026 0.000 1.342 372 S CA 0.281 58.489 58.200 0.014 0.000 1.005 372 S CB 0.712 63.920 63.200 0.013 0.000 0.909 372 S HN 0.937 nan 8.310 nan 0.000 0.555 373 S N 1.576 117.291 115.700 0.026 0.000 2.368 373 S HA -0.157 4.272 4.470 -0.067 0.000 0.225 373 S C 2.296 176.940 174.600 0.073 0.000 1.030 373 S CA 1.345 59.569 58.200 0.039 0.000 0.999 373 S CB -0.513 62.697 63.200 0.016 0.000 0.844 373 S HN 0.878 nan 8.310 nan 0.000 0.459 374 Q N 1.451 121.287 119.800 0.060 0.000 2.124 374 Q HA -0.103 4.197 4.340 -0.067 0.000 0.202 374 Q C 1.445 177.522 176.000 0.127 0.000 0.977 374 Q CA 1.308 57.171 55.803 0.101 0.000 0.850 374 Q CB -0.559 28.215 28.738 0.060 0.000 0.901 374 Q HN 0.590 nan 8.270 nan 0.000 0.429 375 E N 1.109 121.352 120.200 0.073 0.000 2.107 375 E HA -0.155 4.155 4.350 -0.067 0.000 0.191 375 E C 1.957 178.589 176.600 0.054 0.000 0.982 375 E CA 0.857 57.287 56.400 0.049 0.000 0.809 375 E CB 0.021 29.732 29.700 0.019 0.000 0.756 375 E HN 0.525 nan 8.360 nan 0.000 0.459 376 E N 0.077 120.319 120.200 0.070 0.000 2.150 376 E HA -0.208 4.102 4.350 -0.067 0.000 0.193 376 E C 1.824 178.485 176.600 0.101 0.000 0.985 376 E CA 0.696 57.136 56.400 0.067 0.000 0.814 376 E CB -0.012 29.729 29.700 0.069 0.000 0.752 376 E HN 0.229 nan 8.360 nan 0.000 0.466 377 Y N 0.726 121.033 120.300 0.012 0.000 2.133 377 Y HA -0.189 4.322 4.550 -0.066 0.000 0.287 377 Y C 2.180 178.089 175.900 0.015 0.000 1.134 377 Y CA 1.763 59.873 58.100 0.017 0.000 1.133 377 Y CB -0.436 38.033 38.460 0.014 0.000 0.987 377 Y HN 0.040 nan 8.280 nan 0.000 0.502 378 V N -1.493 118.400 119.914 -0.035 0.000 2.809 378 V HA 0.332 4.412 4.120 -0.067 0.000 0.256 378 V C 0.938 176.975 176.094 -0.094 0.000 1.080 378 V CA 0.892 63.124 62.300 -0.113 0.000 1.102 378 V CB -1.173 30.650 31.823 0.001 0.000 0.705 378 V HN 0.780 nan 8.190 nan 0.000 0.475 379 G N -0.677 108.094 108.800 -0.049 0.000 2.617 379 G HA2 -0.051 3.869 3.960 -0.067 0.000 0.686 379 G HA3 -0.051 3.869 3.960 -0.067 0.000 0.686 379 G C -0.608 174.287 174.900 -0.009 0.000 1.214 379 G CA -0.291 44.789 45.100 -0.034 0.000 0.796 379 G HN 0.274 nan 8.290 nan 0.000 0.654 380 L N 0.918 122.143 121.223 0.003 0.000 2.395 380 L HA 0.151 4.451 4.340 -0.067 0.000 0.218 380 L C 2.386 179.304 176.870 0.081 0.000 1.130 380 L CA 1.791 56.641 54.840 0.016 0.000 0.826 380 L CB -0.372 41.698 42.059 0.019 0.000 0.941 380 L HN 0.638 nan 8.230 nan 0.000 0.451 381 D N -0.703 119.747 120.400 0.083 0.000 2.097 381 D HA -0.175 4.425 4.640 -0.067 0.000 0.195 381 D C 2.187 178.537 176.300 0.083 0.000 0.989 381 D CA 1.032 55.101 54.000 0.114 0.000 0.827 381 D CB -0.031 40.772 40.800 0.004 0.000 0.966 381 D HN 0.049 nan 8.370 nan 0.000 0.456 382 L N 0.631 121.870 121.223 0.026 0.000 2.023 382 L HA -0.040 4.260 4.340 -0.067 0.000 0.205 382 L C 2.369 179.239 176.870 -0.001 0.000 1.073 382 L CA 1.340 56.186 54.840 0.011 0.000 0.745 382 L CB -1.187 40.871 42.059 -0.002 0.000 0.900 382 L HN -0.031 nan 8.230 nan 0.000 0.435 383 S N -0.443 115.250 115.700 -0.012 0.000 2.359 383 S HA -0.185 4.245 4.470 -0.067 0.000 0.224 383 S C 1.716 176.269 174.600 -0.078 0.000 1.035 383 S CA 1.139 59.321 58.200 -0.030 0.000 1.018 383 S CB -0.042 63.145 63.200 -0.020 0.000 0.876 383 S HN 0.470 nan 8.310 nan 0.000 0.448 384 Q N -0.555 119.156 119.800 -0.149 0.000 2.396 384 Q HA 0.164 4.464 4.340 -0.067 0.000 0.209 384 Q C 0.737 176.409 176.000 -0.547 0.000 0.906 384 Q CA 0.663 56.260 55.803 -0.345 0.000 0.927 384 Q CB 0.232 28.698 28.738 -0.453 0.000 1.069 384 Q HN 0.678 nan 8.270 nan 0.000 0.523 385 H N -0.269 118.791 119.070 -0.017 0.000 3.360 385 H HA 0.210 4.728 4.556 -0.064 0.000 0.262 385 H C -0.283 175.030 175.328 -0.024 0.000 1.149 385 H CA -0.041 55.994 56.048 -0.021 0.000 1.181 385 H CB 1.031 30.775 29.762 -0.031 0.000 1.564 385 H HN 0.233 nan 8.280 nan 0.000 0.565 386 E N 1.436 121.669 120.200 0.055 0.000 2.360 386 E HA -0.202 4.108 4.350 -0.067 0.000 0.238 386 E C -0.543 176.076 176.600 0.031 0.000 1.186 386 E CA 0.635 57.052 56.400 0.029 0.000 0.719 386 E CB -0.904 28.805 29.700 0.014 0.000 1.236 386 E HN 0.631 nan 8.360 nan 0.000 0.386 387 E N -0.860 119.364 120.200 0.040 0.000 2.392 387 E HA 0.580 4.890 4.350 -0.067 0.000 0.269 387 E C -0.930 175.658 176.600 -0.020 0.000 0.924 387 E CA -0.930 55.471 56.400 0.002 0.000 0.784 387 E CB 2.555 32.246 29.700 -0.014 0.000 1.292 387 E HN -0.054 nan 8.360 nan 0.000 0.447 388 V N 2.033 121.918 119.914 -0.047 0.000 2.443 388 V HA 0.242 4.322 4.120 -0.067 0.000 0.293 388 V C 0.768 176.788 176.094 -0.123 0.000 1.021 388 V CA -0.186 62.080 62.300 -0.057 0.000 0.848 388 V CB 1.153 32.960 31.823 -0.026 0.000 0.998 388 V HN 0.962 nan 8.190 nan 0.000 0.424 389 A N 4.565 127.265 122.820 -0.199 0.000 1.859 389 A HA -0.097 4.183 4.320 -0.067 0.000 0.217 389 A C 0.532 177.747 177.584 -0.616 0.000 1.198 389 A CA 1.853 53.601 52.037 -0.481 0.000 0.629 389 A CB -0.283 18.340 19.000 -0.628 0.000 0.830 389 A HN 0.737 nan 8.150 nan 0.000 0.446 390 Y N -2.297 117.992 120.300 -0.017 0.000 2.462 390 Y HA 0.607 5.115 4.550 -0.071 0.000 0.346 390 Y C 0.358 176.255 175.900 -0.006 0.000 0.976 390 Y CA -0.736 57.362 58.100 -0.003 0.000 1.044 390 Y CB 1.922 40.389 38.460 0.012 0.000 1.230 390 Y HN -0.006 nan 8.280 nan 0.000 0.455 391 T N 0.000 114.644 114.554 0.149 0.000 3.816 391 T HA 0.000 4.310 4.350 -0.067 0.000 0.228 391 T CA 0.000 62.149 62.100 0.082 0.000 1.349 391 T CB 0.000 68.894 68.868 0.043 0.000 0.612 391 T HN 0.000 nan 8.240 nan 0.000 0.658