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 2w2i_1_A DATA FIRST_RESID 13 DATA SEQUENCE HTIMTFYPTM EEFADFNTYV AYMESQGAHQ AGLAKVIPPK EWKARQMYDD DATA SEQUENCE IEDILIATPL QQVTSGQGGV FTQYHKKKKA MRVGQYRRLA NSKKYQTPPH DATA SEQUENCE QNFADLEQRY WKSHPGNPPI YGADISGSLF EESTKQWNLG HLGTILDLLE DATA SEQUENCE QECGVVIEGV NTPYLYFGMW KTTFAWHTED MDLYSINYLH FGEPKTWYVV DATA SEQUENCE PPEHGQHLER LARELFPDIS XXXXAFLRHK VALISPTVLK ENGIPFNCMT DATA SEQUENCE QEAGEFMVTF PYGYHAGFNH GFNCAEAINF ATPRWIDYGK MAXXXXXXXX DATA SEQUENCE XVTFSMDPFV RIVQPESY 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 13 H HA 0.000 nan 4.556 nan 0.000 0.296 13 H C 0.000 175.323 175.328 -0.009 0.000 0.993 13 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 13 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 14 T N 0.994 115.535 114.554 -0.021 0.000 2.876 14 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 14 T C -0.351 174.342 174.700 -0.011 0.000 1.014 14 T CA -0.208 61.882 62.100 -0.016 0.000 0.986 14 T CB 0.965 69.816 68.868 -0.028 0.000 1.021 14 T HN 0.464 nan 8.240 nan 0.000 0.458 15 I N 4.622 125.198 120.570 0.009 0.000 2.587 15 I HA 0.134 4.304 4.170 -0.000 0.000 0.284 15 I C 0.674 176.783 176.117 -0.013 0.000 1.134 15 I CA 0.237 61.550 61.300 0.022 0.000 1.410 15 I CB 0.517 38.540 38.000 0.038 0.000 1.392 15 I HN 0.462 nan 8.210 nan 0.000 0.545 16 M N 5.354 124.947 119.600 -0.012 0.000 2.274 16 M HA 0.283 4.763 4.480 -0.000 0.000 0.344 16 M C -0.110 176.121 176.300 -0.114 0.000 1.161 16 M CA -0.013 55.213 55.300 -0.124 0.000 1.126 16 M CB 1.231 33.696 32.600 -0.225 0.000 1.522 16 M HN 0.467 nan 8.290 nan 0.000 0.461 17 T N 2.666 117.080 114.554 -0.234 0.000 2.792 17 T HA 0.596 4.945 4.350 -0.000 0.000 0.280 17 T C -1.003 173.487 174.700 -0.350 0.000 0.990 17 T CA -0.405 61.575 62.100 -0.201 0.000 0.960 17 T CB 0.463 69.229 68.868 -0.171 0.000 0.939 17 T HN 0.244 nan 8.240 nan 0.000 0.439 18 F N 1.903 121.777 119.950 -0.127 0.000 2.450 18 F HA 0.486 5.013 4.527 -0.000 0.000 0.332 18 F C -0.214 175.430 175.800 -0.258 0.000 1.093 18 F CA -1.005 57.000 58.000 0.008 0.000 1.003 18 F CB 1.265 40.413 39.000 0.247 0.000 1.151 18 F HN 0.550 nan 8.300 nan 0.000 0.474 19 Y N 2.733 123.158 120.300 0.209 0.000 2.747 19 Y HA 0.306 4.856 4.550 -0.000 0.000 0.362 19 Y C -2.190 173.698 175.900 -0.021 0.000 1.026 19 Y CA -2.487 55.628 58.100 0.026 0.000 1.135 19 Y CB -0.253 38.208 38.460 0.001 0.000 1.175 19 Y HN 0.294 nan 8.280 nan 0.000 0.643 20 P HA 0.043 nan 4.420 nan 0.000 0.268 20 P C 0.362 177.516 177.300 -0.243 0.000 1.205 20 P CA 0.030 63.014 63.100 -0.192 0.000 0.771 20 P CB 1.181 32.483 31.700 -0.663 0.000 0.858 21 T N -0.513 113.970 114.554 -0.119 0.000 2.788 21 T HA 0.123 4.472 4.350 -0.000 0.000 0.287 21 T C 1.343 175.971 174.700 -0.120 0.000 1.007 21 T CA -0.533 61.504 62.100 -0.105 0.000 1.005 21 T CB 0.392 69.238 68.868 -0.036 0.000 1.012 21 T HN 0.215 nan 8.240 nan 0.000 0.530 22 M N 1.604 121.165 119.600 -0.064 0.000 2.080 22 M HA -0.004 4.476 4.480 -0.000 0.000 0.260 22 M C 2.642 178.982 176.300 0.066 0.000 1.068 22 M CA 2.647 57.959 55.300 0.020 0.000 1.109 22 M CB -1.444 31.187 32.600 0.051 0.000 1.342 22 M HN 0.982 nan 8.290 nan 0.000 0.405 23 E N -0.073 120.148 120.200 0.035 0.000 2.051 23 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 23 E C 1.844 178.469 176.600 0.042 0.000 0.991 23 E CA 1.937 58.360 56.400 0.038 0.000 0.799 23 E CB -1.248 28.465 29.700 0.022 0.000 0.748 23 E HN 0.827 nan 8.360 nan 0.000 0.449 24 E N -1.321 118.894 120.200 0.026 0.000 2.204 24 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 24 E C 1.783 178.395 176.600 0.021 0.000 0.990 24 E CA 0.840 57.267 56.400 0.044 0.000 0.821 24 E CB -0.167 29.561 29.700 0.048 0.000 0.750 24 E HN 0.523 nan 8.360 nan 0.000 0.477 25 F N 1.044 120.837 119.950 -0.261 0.000 2.407 25 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 25 F C 2.080 177.862 175.800 -0.029 0.000 1.097 25 F CA 0.474 58.251 58.000 -0.372 0.000 1.422 25 F CB -0.349 38.347 39.000 -0.506 0.000 1.067 25 F HN -0.071 nan 8.300 nan 0.000 0.539 26 A N -0.612 122.256 122.820 0.080 0.000 1.865 26 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 26 A C 0.790 178.394 177.584 0.033 0.000 1.191 26 A CA 1.718 53.791 52.037 0.058 0.000 0.623 26 A CB -0.922 18.112 19.000 0.057 0.000 0.826 26 A HN 0.370 nan 8.150 nan 0.000 0.444 27 D N -2.284 118.142 120.400 0.044 0.000 2.373 27 D HA 0.423 5.063 4.640 -0.000 0.000 0.227 27 D C 0.457 176.758 176.300 0.002 0.000 1.091 27 D CA -0.594 53.411 54.000 0.009 0.000 0.840 27 D CB 0.407 41.208 40.800 0.001 0.000 1.060 27 D HN 0.166 nan 8.370 nan 0.000 0.502 28 F N 4.206 123.961 119.950 -0.325 0.000 2.075 28 F HA -0.151 4.375 4.527 -0.000 0.000 0.297 28 F C 1.738 177.277 175.800 -0.435 0.000 1.113 28 F CA 1.388 59.015 58.000 -0.621 0.000 1.218 28 F CB -0.173 38.222 39.000 -1.007 0.000 0.984 28 F HN 0.409 nan 8.300 nan 0.000 0.472 29 N N -0.044 118.476 118.700 -0.301 0.000 2.094 29 N HA -0.179 4.561 4.740 -0.000 0.000 0.191 29 N C 1.827 177.177 175.510 -0.265 0.000 1.023 29 N CA 2.207 55.069 53.050 -0.313 0.000 0.857 29 N CB -0.992 37.411 38.487 -0.140 0.000 1.013 29 N HN 0.326 nan 8.380 nan 0.000 0.426 30 T N -0.090 114.377 114.554 -0.145 0.000 2.777 30 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 30 T C 1.765 176.439 174.700 -0.044 0.000 1.040 30 T CA 0.792 62.853 62.100 -0.065 0.000 1.141 30 T CB -0.386 68.477 68.868 -0.007 0.000 0.868 30 T HN 0.303 nan 8.240 nan 0.000 0.444 31 Y N 1.296 121.499 120.300 -0.162 0.000 2.242 31 Y HA -0.103 4.447 4.550 -0.000 0.000 0.291 31 Y C 2.316 178.118 175.900 -0.163 0.000 1.137 31 Y CA 0.631 58.687 58.100 -0.073 0.000 1.181 31 Y CB -0.194 38.300 38.460 0.057 0.000 0.989 31 Y HN -0.047 nan 8.280 nan 0.000 0.527 32 V N -0.103 119.591 119.914 -0.366 0.000 2.343 32 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 32 V C 2.562 178.520 176.094 -0.226 0.000 1.051 32 V CA 1.684 63.745 62.300 -0.398 0.000 1.036 32 V CB -1.415 30.014 31.823 -0.657 0.000 0.654 32 V HN 0.533 nan 8.190 nan 0.000 0.451 33 A N -0.697 122.007 122.820 -0.194 0.000 1.933 33 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 33 A C 2.163 179.680 177.584 -0.111 0.000 1.175 33 A CA 2.158 54.126 52.037 -0.115 0.000 0.628 33 A CB -0.739 18.214 19.000 -0.079 0.000 0.814 33 A HN 0.683 nan 8.150 nan 0.000 0.444 34 Y N 0.045 120.183 120.300 -0.270 0.000 2.163 34 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 34 Y C 2.282 177.993 175.900 -0.315 0.000 1.136 34 Y CA 2.060 59.980 58.100 -0.301 0.000 1.147 34 Y CB -0.447 37.750 38.460 -0.439 0.000 0.987 34 Y HN 0.264 nan 8.280 nan 0.000 0.509 35 M N 0.276 119.446 119.600 -0.715 0.000 2.106 35 M HA -0.284 4.196 4.480 -0.000 0.000 0.259 35 M C 2.008 178.147 176.300 -0.268 0.000 1.068 35 M CA 2.255 57.104 55.300 -0.752 0.000 1.100 35 M CB -0.387 31.805 32.600 -0.679 0.000 1.351 35 M HN 0.382 nan 8.290 nan 0.000 0.404 36 E N -0.171 119.937 120.200 -0.153 0.000 2.106 36 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 36 E C 2.069 178.653 176.600 -0.027 0.000 0.984 36 E CA 1.597 57.967 56.400 -0.050 0.000 0.806 36 E CB -0.181 29.396 29.700 -0.206 0.000 0.750 36 E HN 0.579 nan 8.360 nan 0.000 0.458 37 S N 1.019 116.644 115.700 -0.124 0.000 2.419 37 S HA -0.147 4.323 4.470 -0.000 0.000 0.233 37 S C 1.731 176.275 174.600 -0.093 0.000 1.016 37 S CA 0.798 58.947 58.200 -0.085 0.000 0.974 37 S CB -0.022 63.131 63.200 -0.080 0.000 0.786 37 S HN 0.119 nan 8.310 nan 0.000 0.492 38 Q N 0.595 120.290 119.800 -0.175 0.000 2.320 38 Q HA 0.288 4.628 4.340 -0.000 0.000 0.201 38 Q C 1.382 177.366 176.000 -0.026 0.000 0.910 38 Q CA 0.611 56.350 55.803 -0.106 0.000 0.946 38 Q CB 0.073 28.728 28.738 -0.139 0.000 1.062 38 Q HN 0.818 nan 8.270 nan 0.000 0.503 39 G N 0.560 109.365 108.800 0.008 0.000 2.141 39 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.242 39 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.242 39 G C 1.036 175.833 174.900 -0.172 0.000 0.982 39 G CA 0.563 45.608 45.100 -0.091 0.000 0.662 39 G HN 0.473 nan 8.290 nan 0.000 0.527 40 A N 0.581 123.394 122.820 -0.011 0.000 1.948 40 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 40 A C 1.841 179.128 177.584 -0.495 0.000 1.177 40 A CA 2.406 54.411 52.037 -0.053 0.000 0.636 40 A CB -0.880 18.239 19.000 0.199 0.000 0.815 40 A HN 1.527 nan 8.150 nan 0.000 0.449 41 H N -2.614 115.911 119.070 -0.909 0.000 2.521 41 H HA 0.194 4.750 4.556 -0.000 0.000 0.286 41 H C 2.027 177.057 175.328 -0.497 0.000 1.034 41 H CA 1.424 56.704 56.048 -1.280 0.000 1.278 41 H CB -0.505 28.748 29.762 -0.847 0.000 1.386 41 H HN 0.514 nan 8.280 nan 0.000 0.567 42 Q N 1.658 121.044 119.800 -0.690 0.000 2.124 42 Q HA 0.103 4.443 4.340 -0.000 0.000 0.202 42 Q C 2.563 178.477 176.000 -0.143 0.000 0.977 42 Q CA 1.509 57.080 55.803 -0.386 0.000 0.850 42 Q CB -0.879 27.651 28.738 -0.348 0.000 0.901 42 Q HN 0.802 nan 8.270 nan 0.000 0.429 43 A N -1.236 121.514 122.820 -0.117 0.000 2.067 43 A HA 0.421 4.741 4.320 -0.000 0.000 0.217 43 A C 2.297 179.941 177.584 0.100 0.000 1.156 43 A CA 1.564 53.608 52.037 0.013 0.000 0.683 43 A CB -0.270 18.742 19.000 0.020 0.000 0.808 43 A HN 1.726 nan 8.150 nan 0.000 0.455 44 G N -2.743 106.103 108.800 0.077 0.000 2.213 44 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.236 44 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.236 44 G C -0.124 175.005 174.900 0.382 0.000 0.991 44 G CA 0.385 45.624 45.100 0.232 0.000 0.629 44 G HN 1.310 nan 8.290 nan 0.000 0.517 45 L N -0.018 121.405 121.223 0.332 0.000 2.549 45 L HA 0.856 5.196 4.340 -0.000 0.000 0.259 45 L C -0.672 176.370 176.870 0.287 0.000 0.934 45 L CA -0.046 54.963 54.840 0.282 0.000 0.865 45 L CB 1.744 43.879 42.059 0.126 0.000 1.352 45 L HN 1.305 nan 8.230 nan 0.000 0.410 46 A N 3.860 126.878 122.820 0.330 0.000 2.435 46 A HA 0.754 5.074 4.320 -0.000 0.000 0.304 46 A C -1.409 176.273 177.584 0.163 0.000 1.064 46 A CA -0.719 51.506 52.037 0.314 0.000 0.727 46 A CB 1.666 21.004 19.000 0.564 0.000 1.284 46 A HN 0.653 nan 8.150 nan 0.000 0.415 47 K N 1.292 121.767 120.400 0.126 0.000 2.130 47 K HA 0.653 4.973 4.320 -0.000 0.000 0.268 47 K C -1.490 175.201 176.600 0.151 0.000 0.983 47 K CA -0.344 55.976 56.287 0.055 0.000 0.893 47 K CB 1.304 33.772 32.500 -0.055 0.000 1.066 47 K HN 0.433 nan 8.250 nan 0.000 0.450 48 V N 6.027 126.029 119.914 0.146 0.000 2.483 48 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 48 V C -0.288 175.799 176.094 -0.011 0.000 1.027 48 V CA -0.790 61.563 62.300 0.089 0.000 0.855 48 V CB 1.454 33.327 31.823 0.083 0.000 0.995 48 V HN 0.719 nan 8.190 nan 0.000 0.424 49 I N 8.081 128.518 120.570 -0.222 0.000 2.304 49 I HA 0.349 4.519 4.170 -0.000 0.000 0.291 49 I C -1.974 173.939 176.117 -0.341 0.000 1.018 49 I CA -1.821 59.346 61.300 -0.221 0.000 1.260 49 I CB 2.054 39.865 38.000 -0.315 0.000 1.390 49 I HN 0.424 nan 8.210 nan 0.000 0.475 50 P HA 0.230 nan 4.420 nan 0.000 0.272 50 P C -2.589 174.379 177.300 -0.553 0.000 1.240 50 P CA -1.445 61.123 63.100 -0.886 0.000 0.791 50 P CB -0.416 30.843 31.700 -0.736 0.000 0.978 51 P HA 0.049 nan 4.420 nan 0.000 0.269 51 P C 1.138 178.408 177.300 -0.051 0.000 1.217 51 P CA 0.194 63.122 63.100 -0.288 0.000 0.783 51 P CB -0.016 31.517 31.700 -0.280 0.000 0.898 52 K N 1.367 121.768 120.400 0.001 0.000 2.063 52 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 52 K C 2.164 178.821 176.600 0.094 0.000 1.048 52 K CA 2.563 58.883 56.287 0.055 0.000 0.928 52 K CB -2.011 30.510 32.500 0.035 0.000 0.713 52 K HN 0.642 nan 8.250 nan 0.000 0.442 53 E N -0.629 119.625 120.200 0.090 0.000 2.204 53 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 53 E C 0.861 177.555 176.600 0.157 0.000 0.989 53 E CA 0.700 57.161 56.400 0.101 0.000 0.824 53 E CB -0.737 29.013 29.700 0.084 0.000 0.756 53 E HN 0.779 nan 8.360 nan 0.000 0.477 54 W N 0.879 122.186 121.300 0.012 0.000 2.218 54 W HA 0.421 5.080 4.660 -0.000 0.000 0.326 54 W C -0.037 176.543 176.519 0.100 0.000 1.276 54 W CA 0.037 57.424 57.345 0.070 0.000 1.210 54 W CB 0.750 30.252 29.460 0.069 0.000 1.143 54 W HN -0.061 nan 8.180 nan 0.000 0.563 55 K N 4.329 124.269 120.400 -0.766 0.000 2.464 55 K HA 0.541 4.861 4.320 -0.000 0.000 0.253 55 K C 0.403 176.203 176.600 -1.333 0.000 0.933 55 K CA -0.473 55.327 56.287 -0.813 0.000 0.801 55 K CB 1.993 34.289 32.500 -0.339 0.000 1.271 55 K HN 0.468 nan 8.250 nan 0.000 0.430 56 A N 2.789 124.985 122.820 -1.040 0.000 1.897 56 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 56 A C 0.652 178.041 177.584 -0.324 0.000 1.181 56 A CA 1.297 52.980 52.037 -0.588 0.000 0.620 56 A CB -0.275 18.373 19.000 -0.586 0.000 0.821 56 A HN 0.819 nan 8.150 nan 0.000 0.443 57 R N -4.971 115.327 120.500 -0.337 0.000 2.712 57 R HA 0.621 4.961 4.340 -0.000 0.000 0.272 57 R C 0.526 176.630 176.300 -0.326 0.000 1.032 57 R CA 0.095 55.994 56.100 -0.334 0.000 0.874 57 R CB 0.502 30.545 30.300 -0.429 0.000 1.256 57 R HN 0.055 nan 8.270 nan 0.000 0.468 58 Q N 1.339 120.989 119.800 -0.251 0.000 2.016 58 Q HA 0.185 4.524 4.340 -0.000 0.000 0.200 58 Q C 0.768 176.661 176.000 -0.179 0.000 0.978 58 Q CA 1.584 57.283 55.803 -0.173 0.000 0.833 58 Q CB -0.094 28.571 28.738 -0.122 0.000 0.895 58 Q HN 0.555 nan 8.270 nan 0.000 0.427 59 M N -1.573 117.881 119.600 -0.243 0.000 2.433 59 M HA 0.415 4.895 4.480 -0.000 0.000 0.290 59 M C -1.537 174.594 176.300 -0.282 0.000 1.173 59 M CA -0.822 54.370 55.300 -0.180 0.000 0.905 59 M CB 2.127 34.674 32.600 -0.088 0.000 1.692 59 M HN 0.410 nan 8.290 nan 0.000 0.462 60 Y N 0.739 121.019 120.300 -0.033 0.000 2.801 60 Y HA 0.107 4.657 4.550 -0.000 0.000 0.318 60 Y C 0.961 176.815 175.900 -0.077 0.000 1.073 60 Y CA -0.524 57.549 58.100 -0.045 0.000 1.360 60 Y CB -0.144 38.261 38.460 -0.092 0.000 1.220 60 Y HN 0.548 nan 8.280 nan 0.000 0.536 61 D N -1.498 118.924 120.400 0.037 0.000 2.358 61 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 61 D C 0.048 176.357 176.300 0.015 0.000 1.123 61 D CA 0.121 54.129 54.000 0.014 0.000 0.833 61 D CB -0.089 40.709 40.800 -0.002 0.000 0.946 61 D HN 0.421 nan 8.370 nan 0.000 0.505 62 D N 0.345 120.766 120.400 0.034 0.000 2.785 62 D HA 0.057 4.697 4.640 -0.000 0.000 0.324 62 D C 1.139 177.471 176.300 0.054 0.000 1.523 62 D CA -0.375 53.642 54.000 0.029 0.000 0.789 62 D CB -0.991 39.817 40.800 0.012 0.000 1.171 62 D HN 0.482 nan 8.370 nan 0.000 0.447 63 I N -3.395 117.224 120.570 0.082 0.000 4.154 63 I HA 0.292 4.462 4.170 -0.000 0.000 0.334 63 I C 0.882 177.038 176.117 0.065 0.000 1.371 63 I CA -0.296 61.077 61.300 0.120 0.000 1.110 63 I CB 0.532 38.688 38.000 0.261 0.000 1.085 63 I HN -0.322 nan 8.210 nan 0.000 0.398 64 E N 1.944 122.165 120.200 0.035 0.000 2.204 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 64 E C 0.929 177.516 176.600 -0.023 0.000 0.990 64 E CA 1.112 57.513 56.400 0.001 0.000 0.821 64 E CB -0.187 29.509 29.700 -0.005 0.000 0.750 64 E HN 0.590 nan 8.360 nan 0.000 0.477 65 D N 0.142 120.535 120.400 -0.012 0.000 2.340 65 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 65 D C 0.704 176.989 176.300 -0.025 0.000 1.039 65 D CA -0.053 53.937 54.000 -0.018 0.000 0.866 65 D CB 0.301 41.097 40.800 -0.006 0.000 0.913 65 D HN 0.188 nan 8.370 nan 0.000 0.523 66 I N 1.491 122.042 120.570 -0.031 0.000 2.775 66 I HA -0.151 4.019 4.170 -0.000 0.000 0.290 66 I C 0.196 176.268 176.117 -0.075 0.000 1.203 66 I CA -0.164 61.117 61.300 -0.033 0.000 1.433 66 I CB 0.526 38.520 38.000 -0.010 0.000 1.354 66 I HN -0.245 nan 8.210 nan 0.000 0.579 67 L N 7.788 128.984 121.223 -0.046 0.000 2.292 67 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 67 L C 0.065 176.895 176.870 -0.068 0.000 1.065 67 L CA -0.099 54.710 54.840 -0.052 0.000 0.806 67 L CB 0.883 42.925 42.059 -0.027 0.000 1.175 67 L HN 0.352 nan 8.230 nan 0.000 0.431 68 I N 3.792 124.309 120.570 -0.088 0.000 2.313 68 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 68 I C 1.313 177.393 176.117 -0.062 0.000 1.091 68 I CA -0.341 60.902 61.300 -0.095 0.000 1.216 68 I CB 1.104 39.021 38.000 -0.139 0.000 1.434 68 I HN 0.768 nan 8.210 nan 0.000 0.487 69 A N 4.178 126.963 122.820 -0.057 0.000 1.940 69 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 69 A C 1.188 178.753 177.584 -0.033 0.000 1.176 69 A CA 1.575 53.588 52.037 -0.039 0.000 0.631 69 A CB -0.186 18.791 19.000 -0.038 0.000 0.814 69 A HN 0.607 nan 8.150 nan 0.000 0.446 70 T N 0.805 115.330 114.554 -0.049 0.000 3.298 70 T HA 0.409 4.759 4.350 -0.000 0.000 0.318 70 T C -3.025 171.657 174.700 -0.030 0.000 1.165 70 T CA -0.984 61.097 62.100 -0.031 0.000 1.557 70 T CB 1.343 70.189 68.868 -0.036 0.000 0.898 70 T HN 0.071 nan 8.240 nan 0.000 0.585 71 P HA 0.262 nan 4.420 nan 0.000 0.269 71 P C -0.645 176.705 177.300 0.084 0.000 1.209 71 P CA -0.373 62.752 63.100 0.042 0.000 0.776 71 P CB 0.669 32.426 31.700 0.095 0.000 0.876 72 L N 2.378 123.684 121.223 0.137 0.000 2.305 72 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 72 L C 0.582 177.588 176.870 0.226 0.000 1.013 72 L CA -0.662 54.293 54.840 0.192 0.000 0.819 72 L CB 1.457 43.667 42.059 0.251 0.000 1.227 72 L HN 0.367 nan 8.230 nan 0.000 0.417 73 Q N 3.417 123.319 119.800 0.169 0.000 2.288 73 Q HA 0.206 4.546 4.340 -0.000 0.000 0.258 73 Q C -0.910 175.144 176.000 0.090 0.000 0.957 73 Q CA -0.339 55.545 55.803 0.135 0.000 0.919 73 Q CB 0.981 29.784 28.738 0.109 0.000 1.185 73 Q HN 0.523 nan 8.270 nan 0.000 0.408 74 Q N 3.044 122.874 119.800 0.049 0.000 2.398 74 Q HA 0.331 4.671 4.340 -0.000 0.000 0.251 74 Q C -1.175 174.798 176.000 -0.045 0.000 0.999 74 Q CA -0.485 55.261 55.803 -0.097 0.000 0.874 74 Q CB 1.727 30.420 28.738 -0.074 0.000 1.215 74 Q HN 0.422 nan 8.270 nan 0.000 0.470 75 V N 2.965 122.874 119.914 -0.008 0.000 2.370 75 V HA 0.316 4.435 4.120 -0.000 0.000 0.279 75 V C 0.177 176.358 176.094 0.145 0.000 1.029 75 V CA -0.337 62.012 62.300 0.081 0.000 0.870 75 V CB 1.665 33.556 31.823 0.113 0.000 0.984 75 V HN 0.700 nan 8.190 nan 0.000 0.451 76 T N 3.901 118.506 114.554 0.085 0.000 2.902 76 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 76 T C -0.073 174.740 174.700 0.188 0.000 1.009 76 T CA -0.499 61.646 62.100 0.074 0.000 1.051 76 T CB 1.547 70.360 68.868 -0.091 0.000 0.999 76 T HN 0.880 nan 8.240 nan 0.000 0.474 77 S N 0.444 116.320 115.700 0.294 0.000 2.564 77 S HA 0.965 5.435 4.470 -0.000 0.000 0.274 77 S C -0.235 174.608 174.600 0.405 0.000 1.124 77 S CA -0.252 58.144 58.200 0.326 0.000 0.869 77 S CB 2.023 65.427 63.200 0.340 0.000 1.105 77 S HN 1.435 nan 8.310 nan 0.000 0.472 78 G N 0.486 109.497 108.800 0.352 0.000 2.346 78 G HA2 0.473 4.433 3.960 -0.000 0.000 0.294 78 G HA3 0.473 4.433 3.960 -0.000 0.000 0.294 78 G C -1.234 173.764 174.900 0.164 0.000 1.294 78 G CA 0.226 45.440 45.100 0.191 0.000 0.962 78 G HN 2.096 nan 8.290 nan 0.000 0.508 79 Q N -2.299 117.377 119.800 -0.206 0.000 2.575 79 Q HA 0.737 5.077 4.340 -0.000 0.000 0.290 79 Q C 0.823 176.605 176.000 -0.363 0.000 0.963 79 Q CA 0.276 56.005 55.803 -0.124 0.000 0.783 79 Q CB 0.760 29.471 28.738 -0.044 0.000 1.467 79 Q HN 2.979 nan 8.270 nan 0.000 0.402 80 G N -0.586 108.114 108.800 -0.165 0.000 2.356 80 G HA2 0.138 4.098 3.960 -0.000 0.000 0.296 80 G HA3 0.138 4.098 3.960 -0.000 0.000 0.296 80 G C 1.207 175.945 174.900 -0.270 0.000 1.022 80 G CA 1.182 46.183 45.100 -0.164 0.000 0.961 80 G HN 2.551 nan 8.290 nan 0.000 0.510 81 G N -3.225 105.394 108.800 -0.302 0.000 2.168 81 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.263 81 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.263 81 G C 0.291 174.916 174.900 -0.458 0.000 0.977 81 G CA 0.611 45.584 45.100 -0.212 0.000 0.659 81 G HN 1.750 nan 8.290 nan 0.000 0.533 82 V N 0.626 119.986 119.914 -0.923 0.000 2.409 82 V HA 0.756 4.876 4.120 -0.000 0.000 0.290 82 V C -0.467 175.162 176.094 -0.775 0.000 1.017 82 V CA -0.679 61.251 62.300 -0.617 0.000 0.841 82 V CB 0.869 32.375 31.823 -0.529 0.000 1.003 82 V HN 0.275 nan 8.190 nan 0.000 0.426 83 F N 1.113 121.189 119.950 0.210 0.000 2.599 83 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 83 F C 0.458 176.422 175.800 0.275 0.000 1.076 83 F CA -0.755 57.344 58.000 0.165 0.000 0.937 83 F CB 2.312 41.315 39.000 0.005 0.000 1.282 83 F HN 0.213 nan 8.300 nan 0.000 0.460 84 T N 1.374 116.131 114.554 0.338 0.000 2.829 84 T HA 0.365 4.715 4.350 -0.000 0.000 0.282 84 T C -0.863 173.688 174.700 -0.248 0.000 0.990 84 T CA -0.609 61.504 62.100 0.022 0.000 1.028 84 T CB 1.470 70.287 68.868 -0.085 0.000 0.951 84 T HN 0.530 nan 8.240 nan 0.000 0.460 85 Q N 1.761 121.352 119.800 -0.348 0.000 2.312 85 Q HA 0.541 4.881 4.340 -0.000 0.000 0.263 85 Q C -1.734 173.982 176.000 -0.473 0.000 0.995 85 Q CA -0.746 54.862 55.803 -0.325 0.000 0.853 85 Q CB 1.089 29.745 28.738 -0.137 0.000 1.300 85 Q HN 0.689 nan 8.270 nan 0.000 0.448 86 Y N 0.756 121.006 120.300 -0.083 0.000 2.462 86 Y HA 0.424 4.974 4.550 -0.000 0.000 0.346 86 Y C -0.928 174.854 175.900 -0.196 0.000 0.976 86 Y CA -0.984 57.100 58.100 -0.027 0.000 1.044 86 Y CB 1.751 40.226 38.460 0.024 0.000 1.230 86 Y HN 0.627 nan 8.280 nan 0.000 0.455 87 H N 0.987 120.189 119.070 0.219 0.000 2.539 87 H HA 0.384 4.940 4.556 -0.000 0.000 0.332 87 H C -0.849 174.555 175.328 0.127 0.000 1.031 87 H CA -1.125 55.014 56.048 0.152 0.000 1.206 87 H CB 1.577 31.410 29.762 0.118 0.000 1.446 87 H HN 0.446 nan 8.280 nan 0.000 0.496 88 K N 3.191 123.701 120.400 0.183 0.000 2.235 88 K HA 0.305 4.625 4.320 -0.000 0.000 0.266 88 K C -0.672 176.001 176.600 0.121 0.000 0.980 88 K CA -0.853 55.511 56.287 0.129 0.000 0.849 88 K CB 0.693 33.247 32.500 0.089 0.000 1.098 88 K HN 0.464 nan 8.250 nan 0.000 0.445 89 K N 3.910 124.367 120.400 0.096 0.000 2.379 89 K HA 0.133 4.452 4.320 -0.000 0.000 0.284 89 K C -0.233 176.403 176.600 0.061 0.000 1.044 89 K CA -0.347 55.983 56.287 0.072 0.000 0.974 89 K CB 0.743 33.274 32.500 0.052 0.000 0.962 89 K HN 0.397 nan 8.250 nan 0.000 0.474 90 K N 1.407 121.842 120.400 0.059 0.000 2.280 90 K HA 0.292 4.612 4.320 -0.000 0.000 0.234 90 K C 0.010 176.632 176.600 0.038 0.000 1.028 90 K CA -0.831 55.487 56.287 0.052 0.000 0.882 90 K CB 0.963 33.502 32.500 0.064 0.000 1.194 90 K HN 0.125 nan 8.250 nan 0.000 0.458 91 K N 0.445 120.865 120.400 0.033 0.000 2.219 91 K HA 0.329 4.649 4.320 -0.000 0.000 0.258 91 K C 0.313 176.926 176.600 0.021 0.000 1.008 91 K CA -0.246 56.054 56.287 0.023 0.000 0.928 91 K CB 0.638 33.151 32.500 0.021 0.000 0.983 91 K HN 0.749 nan 8.250 nan 0.000 0.484 92 A N 1.268 124.094 122.820 0.010 0.000 2.448 92 A HA 0.506 4.826 4.320 -0.000 0.000 0.239 92 A C 0.232 177.820 177.584 0.007 0.000 1.080 92 A CA 0.273 52.312 52.037 0.003 0.000 0.779 92 A CB 0.052 19.049 19.000 -0.005 0.000 1.026 92 A HN 0.780 nan 8.150 nan 0.000 0.499 93 M N 0.016 119.617 119.600 0.000 0.000 2.603 93 M HA 0.360 4.840 4.480 -0.000 0.000 0.275 93 M C -0.789 175.500 176.300 -0.018 0.000 1.226 93 M CA -0.521 54.783 55.300 0.008 0.000 0.870 93 M CB 1.856 34.483 32.600 0.045 0.000 1.716 93 M HN 0.856 nan 8.290 nan 0.000 0.482 94 R N 0.682 121.170 120.500 -0.020 0.000 2.596 94 R HA 0.460 4.799 4.340 -0.000 0.000 0.267 94 R C 0.640 176.900 176.300 -0.065 0.000 1.026 94 R CA -0.734 55.336 56.100 -0.051 0.000 1.087 94 R CB 1.100 31.377 30.300 -0.038 0.000 1.132 94 R HN 0.546 nan 8.270 nan 0.000 0.531 95 V N 1.509 121.333 119.914 -0.151 0.000 2.392 95 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 95 V C 2.262 178.329 176.094 -0.044 0.000 1.059 95 V CA 2.503 64.677 62.300 -0.210 0.000 1.051 95 V CB -0.807 30.756 31.823 -0.432 0.000 0.658 95 V HN 1.118 nan 8.190 nan 0.000 0.455 96 G N -1.108 107.664 108.800 -0.047 0.000 2.446 96 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 96 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 96 G C 1.479 176.344 174.900 -0.059 0.000 1.168 96 G CA 0.882 45.951 45.100 -0.052 0.000 0.771 96 G HN 0.551 nan 8.290 nan 0.000 0.551 97 Q N -1.061 118.721 119.800 -0.030 0.000 2.084 97 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 97 Q C 2.258 178.238 176.000 -0.032 0.000 0.978 97 Q CA 1.388 57.174 55.803 -0.028 0.000 0.844 97 Q CB -0.316 28.419 28.738 -0.004 0.000 0.898 97 Q HN 0.638 nan 8.270 nan 0.000 0.426 98 Y N 1.494 121.736 120.300 -0.097 0.000 2.145 98 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 98 Y C 2.529 178.363 175.900 -0.110 0.000 1.145 98 Y CA 1.859 59.920 58.100 -0.066 0.000 1.148 98 Y CB -0.058 38.393 38.460 -0.014 0.000 0.981 98 Y HN -0.066 nan 8.280 nan 0.000 0.507 99 R N 0.400 120.804 120.500 -0.160 0.000 2.083 99 R HA -0.208 4.131 4.340 -0.000 0.000 0.237 99 R C 2.379 178.415 176.300 -0.439 0.000 1.137 99 R CA 1.970 57.671 56.100 -0.665 0.000 0.951 99 R CB -0.310 29.516 30.300 -0.789 0.000 0.851 99 R HN 0.337 nan 8.270 nan 0.000 0.434 100 R N 0.166 120.509 120.500 -0.262 0.000 2.091 100 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 100 R C 2.413 178.620 176.300 -0.154 0.000 1.136 100 R CA 1.502 57.499 56.100 -0.172 0.000 0.959 100 R CB -0.505 29.730 30.300 -0.109 0.000 0.856 100 R HN 0.225 nan 8.270 nan 0.000 0.437 101 L N 0.704 121.806 121.223 -0.203 0.000 2.046 101 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 101 L C 2.309 179.049 176.870 -0.216 0.000 1.077 101 L CA 1.872 56.587 54.840 -0.208 0.000 0.747 101 L CB -0.584 41.269 42.059 -0.343 0.000 0.896 101 L HN 0.131 nan 8.230 nan 0.000 0.432 102 A N -0.541 122.072 122.820 -0.344 0.000 1.940 102 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 102 A C 1.888 179.482 177.584 0.017 0.000 1.176 102 A CA 1.969 53.907 52.037 -0.164 0.000 0.631 102 A CB -0.664 18.289 19.000 -0.079 0.000 0.814 102 A HN 0.611 nan 8.150 nan 0.000 0.446 103 N N 0.236 118.909 118.700 -0.045 0.000 2.398 103 N HA 0.018 4.758 4.740 -0.000 0.000 0.188 103 N C 0.699 176.217 175.510 0.013 0.000 1.122 103 N CA 0.730 53.779 53.050 -0.002 0.000 0.866 103 N CB -0.129 38.331 38.487 -0.046 0.000 0.970 103 N HN 0.596 nan 8.380 nan 0.000 0.462 104 S N -0.007 115.714 115.700 0.036 0.000 2.589 104 S HA 0.101 4.571 4.470 -0.000 0.000 0.265 104 S C 1.367 175.995 174.600 0.047 0.000 1.342 104 S CA -0.463 57.767 58.200 0.049 0.000 1.005 104 S CB 1.768 65.023 63.200 0.092 0.000 0.909 104 S HN 0.087 nan 8.310 nan 0.000 0.555 105 K N 1.061 121.466 120.400 0.008 0.000 2.063 105 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 105 K C 2.197 178.764 176.600 -0.055 0.000 1.048 105 K CA 1.706 57.978 56.287 -0.025 0.000 0.928 105 K CB -0.343 32.136 32.500 -0.035 0.000 0.713 105 K HN 0.761 nan 8.250 nan 0.000 0.442 106 K N -0.592 119.752 120.400 -0.094 0.000 2.103 106 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 106 K C 1.333 177.717 176.600 -0.361 0.000 1.048 106 K CA 1.684 57.801 56.287 -0.282 0.000 0.930 106 K CB -0.026 32.205 32.500 -0.448 0.000 0.716 106 K HN 0.211 nan 8.250 nan 0.000 0.444 107 Y N -0.186 120.128 120.300 0.024 0.000 2.442 107 Y HA 0.170 4.720 4.550 -0.000 0.000 0.250 107 Y C 0.647 176.623 175.900 0.128 0.000 1.113 107 Y CA -0.527 57.618 58.100 0.074 0.000 1.273 107 Y CB 0.241 38.717 38.460 0.026 0.000 1.138 107 Y HN 0.074 nan 8.280 nan 0.000 0.522 108 Q N 1.042 120.936 119.800 0.156 0.000 2.474 108 Q HA 0.092 4.432 4.340 -0.000 0.000 0.256 108 Q C 0.033 175.985 176.000 -0.081 0.000 1.048 108 Q CA 0.271 56.117 55.803 0.072 0.000 0.922 108 Q CB 0.487 29.225 28.738 -0.000 0.000 1.288 108 Q HN 0.181 nan 8.270 nan 0.000 0.484 109 T N 5.846 120.286 114.554 -0.190 0.000 2.908 109 T HA 0.160 4.510 4.350 -0.000 0.000 0.301 109 T C -2.109 172.177 174.700 -0.691 0.000 1.019 109 T CA -0.723 60.970 62.100 -0.678 0.000 1.152 109 T CB -0.004 68.596 68.868 -0.447 0.000 0.966 109 T HN 0.559 nan 8.240 nan 0.000 0.540 110 P HA 0.245 nan 4.420 nan 0.000 0.272 110 P C -2.609 174.368 177.300 -0.538 0.000 1.240 110 P CA -1.665 61.096 63.100 -0.565 0.000 0.791 110 P CB -0.399 31.001 31.700 -0.499 0.000 0.978 111 P HA 0.117 nan 4.420 nan 0.000 0.271 111 P C -0.747 176.494 177.300 -0.097 0.000 1.216 111 P CA 0.462 63.448 63.100 -0.190 0.000 0.776 111 P CB 0.167 31.814 31.700 -0.088 0.000 0.881 112 H N -2.609 116.411 119.070 -0.084 0.000 3.038 112 H HA 0.521 5.077 4.556 -0.000 0.000 0.362 112 H C 0.712 176.032 175.328 -0.013 0.000 1.167 112 H CA -1.028 54.984 56.048 -0.059 0.000 1.197 112 H CB 0.650 30.363 29.762 -0.083 0.000 1.840 112 H HN 0.277 nan 8.280 nan 0.000 0.540 113 Q N 2.506 122.349 119.800 0.072 0.000 2.172 113 Q HA 0.028 4.367 4.340 -0.000 0.000 0.200 113 Q C 0.409 176.375 176.000 -0.057 0.000 0.964 113 Q CA 1.859 57.669 55.803 0.012 0.000 0.855 113 Q CB -0.509 28.243 28.738 0.024 0.000 0.918 113 Q HN 0.902 nan 8.270 nan 0.000 0.444 114 N N -5.043 113.589 118.700 -0.114 0.000 3.373 114 N HA 0.272 5.012 4.740 -0.000 0.000 0.275 114 N C 0.038 175.523 175.510 -0.043 0.000 1.489 114 N CA -0.078 52.921 53.050 -0.085 0.000 0.872 114 N CB -0.475 38.030 38.487 0.029 0.000 1.555 114 N HN 0.017 nan 8.380 nan 0.000 0.500 115 F N 0.679 120.618 119.950 -0.017 0.000 2.069 115 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 115 F C 2.279 178.170 175.800 0.151 0.000 1.113 115 F CA 2.442 60.496 58.000 0.092 0.000 1.214 115 F CB -0.852 38.235 39.000 0.146 0.000 0.978 115 F HN 0.705 nan 8.300 nan 0.000 0.474 116 A N -0.051 122.743 122.820 -0.044 0.000 1.917 116 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 116 A C 2.056 179.580 177.584 -0.100 0.000 1.182 116 A CA 2.247 54.224 52.037 -0.100 0.000 0.633 116 A CB -1.393 17.659 19.000 0.086 0.000 0.819 116 A HN 0.549 nan 8.150 nan 0.000 0.448 117 D N -0.564 119.815 120.400 -0.035 0.000 2.104 117 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 117 D C 1.779 178.085 176.300 0.011 0.000 0.994 117 D CA 1.508 55.512 54.000 0.007 0.000 0.830 117 D CB -0.334 40.485 40.800 0.032 0.000 0.959 117 D HN 0.252 nan 8.370 nan 0.000 0.452 118 L N 0.920 122.145 121.223 0.003 0.000 2.093 118 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 118 L C 2.247 179.152 176.870 0.059 0.000 1.085 118 L CA 1.833 56.728 54.840 0.091 0.000 0.755 118 L CB -0.698 41.523 42.059 0.268 0.000 0.904 118 L HN 0.125 nan 8.230 nan 0.000 0.435 119 E N -1.104 118.995 120.200 -0.168 0.000 2.051 119 E HA -0.301 4.049 4.350 -0.000 0.000 0.192 119 E C 2.138 178.872 176.600 0.222 0.000 0.991 119 E CA 1.647 58.039 56.400 -0.014 0.000 0.799 119 E CB -0.018 29.503 29.700 -0.299 0.000 0.748 119 E HN 0.675 nan 8.360 nan 0.000 0.449 120 Q N 1.120 121.005 119.800 0.141 0.000 2.061 120 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 120 Q C 2.056 178.149 176.000 0.155 0.000 0.984 120 Q CA 1.980 57.893 55.803 0.183 0.000 0.846 120 Q CB -0.761 28.041 28.738 0.107 0.000 0.902 120 Q HN 0.329 nan 8.270 nan 0.000 0.421 121 R N -1.372 119.194 120.500 0.110 0.000 2.096 121 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 121 R C 2.265 178.619 176.300 0.090 0.000 1.127 121 R CA 1.496 57.654 56.100 0.097 0.000 0.968 121 R CB -0.499 29.847 30.300 0.077 0.000 0.861 121 R HN 0.749 nan 8.270 nan 0.000 0.440 122 Y N -0.062 120.208 120.300 -0.050 0.000 2.097 122 Y HA -0.281 4.268 4.550 -0.000 0.000 0.282 122 Y C 1.662 177.200 175.900 -0.603 0.000 1.152 122 Y CA 1.536 59.312 58.100 -0.540 0.000 1.136 122 Y CB -0.447 37.271 38.460 -1.237 0.000 0.975 122 Y HN 0.046 nan 8.280 nan 0.000 0.498 123 W N 0.454 121.633 121.300 -0.201 0.000 2.402 123 W HA -0.042 4.618 4.660 -0.000 0.000 0.286 123 W C 2.625 179.077 176.519 -0.110 0.000 1.221 123 W CA 1.927 59.194 57.345 -0.130 0.000 1.257 123 W CB -0.433 29.073 29.460 0.076 0.000 1.120 123 W HN 0.045 nan 8.180 nan 0.000 0.551 124 K N 0.198 120.648 120.400 0.083 0.000 2.366 124 K HA -0.040 4.280 4.320 -0.000 0.000 0.198 124 K C 1.588 178.128 176.600 -0.100 0.000 1.044 124 K CA 1.534 57.845 56.287 0.040 0.000 0.973 124 K CB -1.163 31.369 32.500 0.053 0.000 0.767 124 K HN 0.271 nan 8.250 nan 0.000 0.475 125 S N -0.012 115.503 115.700 -0.308 0.000 2.562 125 S HA -0.001 4.469 4.470 -0.000 0.000 0.221 125 S C 0.569 174.826 174.600 -0.572 0.000 0.975 125 S CA -0.431 57.523 58.200 -0.410 0.000 0.918 125 S CB -0.464 62.444 63.200 -0.486 0.000 0.772 125 S HN 0.625 nan 8.310 nan 0.000 0.531 126 H N 2.360 121.140 119.070 -0.484 0.000 2.548 126 H HA 0.297 4.853 4.556 -0.000 0.000 0.331 126 H C -1.592 173.548 175.328 -0.313 0.000 1.093 126 H CA -1.650 54.014 56.048 -0.641 0.000 1.367 126 H CB 1.132 30.048 29.762 -1.410 0.000 1.455 126 H HN 0.163 nan 8.280 nan 0.000 0.519 127 P HA -0.076 nan 4.420 nan 0.000 0.212 127 P C 0.713 177.925 177.300 -0.148 0.000 1.180 127 P CA 1.348 64.397 63.100 -0.085 0.000 0.906 127 P CB 0.140 31.854 31.700 0.023 0.000 0.782 128 G N -0.283 108.448 108.800 -0.115 0.000 2.668 128 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.266 128 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.266 128 G C -0.055 174.778 174.900 -0.112 0.000 1.328 128 G CA 0.052 45.074 45.100 -0.129 0.000 0.911 128 G HN 0.577 nan 8.290 nan 0.000 0.567 129 N N 1.852 120.483 118.700 -0.114 0.000 2.452 129 N HA 0.443 5.183 4.740 -0.000 0.000 0.266 129 N C -1.922 173.551 175.510 -0.061 0.000 1.209 129 N CA -0.740 52.256 53.050 -0.091 0.000 0.929 129 N CB 0.793 39.204 38.487 -0.126 0.000 1.063 129 N HN 0.431 nan 8.380 nan 0.000 0.472 130 P HA 0.203 nan 4.420 nan 0.000 0.276 130 P C -2.697 174.688 177.300 0.142 0.000 1.253 130 P CA -1.232 61.889 63.100 0.034 0.000 0.766 130 P CB 0.706 32.435 31.700 0.050 0.000 0.845 131 P HA 0.344 nan 4.420 nan 0.000 0.277 131 P C -0.402 176.978 177.300 0.134 0.000 1.271 131 P CA -0.384 62.823 63.100 0.179 0.000 0.795 131 P CB 1.197 32.919 31.700 0.037 0.000 1.101 132 I N 0.498 121.116 120.570 0.080 0.000 2.406 132 I HA 0.255 4.424 4.170 -0.000 0.000 0.290 132 I C -0.561 175.797 176.117 0.402 0.000 0.999 132 I CA -0.880 60.523 61.300 0.173 0.000 1.124 132 I CB 1.322 39.358 38.000 0.060 0.000 1.289 132 I HN 0.263 nan 8.210 nan 0.000 0.441 133 Y N 4.552 125.000 120.300 0.246 0.000 2.328 133 Y HA 0.517 5.067 4.550 -0.000 0.000 0.337 133 Y C 0.563 176.529 175.900 0.110 0.000 0.966 133 Y CA -1.950 56.294 58.100 0.240 0.000 1.136 133 Y CB 1.972 40.560 38.460 0.213 0.000 1.170 133 Y HN 0.579 nan 8.280 nan 0.000 0.470 134 G N 4.961 113.836 108.800 0.125 0.000 3.343 134 G HA2 0.480 4.439 3.960 -0.000 0.000 0.264 134 G HA3 0.480 4.439 3.960 -0.000 0.000 0.264 134 G C -0.188 174.524 174.900 -0.314 0.000 0.884 134 G CA 0.048 45.014 45.100 -0.223 0.000 1.916 134 G HN 0.776 nan 8.290 nan 0.000 0.618 135 A N 1.280 123.804 122.820 -0.493 0.000 2.279 135 A HA 0.627 4.947 4.320 -0.000 0.000 0.303 135 A C 0.606 177.719 177.584 -0.785 0.000 1.108 135 A CA -0.373 51.201 52.037 -0.771 0.000 0.830 135 A CB 0.509 19.061 19.000 -0.747 0.000 1.106 135 A HN 0.495 nan 8.150 nan 0.000 0.493 136 D N -0.883 118.757 120.400 -1.266 0.000 2.746 136 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 136 D C -0.526 175.027 176.300 -1.246 0.000 1.129 136 D CA 1.173 54.204 54.000 -1.615 0.000 0.691 136 D CB -1.707 38.468 40.800 -1.041 0.000 1.077 136 D HN 0.510 nan 8.370 nan 0.000 0.432 137 I N 0.431 120.504 120.570 -0.828 0.000 2.325 137 I HA 0.082 4.252 4.170 -0.000 0.000 0.291 137 I C 0.979 177.021 176.117 -0.125 0.000 1.019 137 I CA -0.300 60.787 61.300 -0.355 0.000 1.302 137 I CB 1.464 39.366 38.000 -0.165 0.000 1.401 137 I HN -0.070 nan 8.210 nan 0.000 0.485 138 S N 4.922 120.644 115.700 0.038 0.000 2.488 138 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 138 S C 0.085 174.744 174.600 0.098 0.000 1.259 138 S CA 0.243 58.558 58.200 0.192 0.000 1.061 138 S CB -0.098 63.190 63.200 0.147 0.000 0.910 138 S HN 0.966 nan 8.310 nan 0.000 0.491 139 G N 2.346 111.209 108.800 0.105 0.000 2.336 139 G HA2 0.393 4.353 3.960 -0.000 0.000 0.300 139 G HA3 0.393 4.353 3.960 -0.000 0.000 0.300 139 G C -1.274 173.691 174.900 0.109 0.000 1.375 139 G CA -0.231 44.921 45.100 0.086 0.000 0.885 139 G HN 0.918 nan 8.290 nan 0.000 0.599 140 S N -1.382 114.390 115.700 0.121 0.000 2.546 140 S HA 0.675 5.145 4.470 -0.000 0.000 0.274 140 S C 0.245 174.932 174.600 0.144 0.000 1.121 140 S CA -0.683 57.632 58.200 0.191 0.000 0.887 140 S CB 1.527 64.861 63.200 0.223 0.000 1.094 140 S HN 0.789 nan 8.310 nan 0.000 0.474 141 L N 2.830 124.110 121.223 0.095 0.000 2.728 141 L HA 0.426 4.766 4.340 -0.000 0.000 0.238 141 L C -0.578 176.249 176.870 -0.071 0.000 1.143 141 L CA -0.085 54.700 54.840 -0.091 0.000 0.937 141 L CB 0.010 41.821 42.059 -0.414 0.000 1.225 141 L HN 0.533 nan 8.230 nan 0.000 0.507 142 F N 0.975 121.016 119.950 0.152 0.000 2.471 142 F HA 0.108 4.635 4.527 -0.000 0.000 0.353 142 F C 1.152 176.979 175.800 0.045 0.000 1.113 142 F CA -0.098 57.978 58.000 0.126 0.000 1.262 142 F CB 0.527 39.617 39.000 0.152 0.000 1.146 142 F HN -0.026 nan 8.300 nan 0.000 0.578 143 E N 1.933 122.233 120.200 0.167 0.000 2.319 143 E HA 0.070 4.420 4.350 -0.000 0.000 0.268 143 E C 0.624 177.287 176.600 0.105 0.000 1.050 143 E CA -0.606 55.843 56.400 0.081 0.000 0.878 143 E CB 0.857 30.553 29.700 -0.007 0.000 1.066 143 E HN 0.544 nan 8.360 nan 0.000 0.406 144 E N 0.762 120.999 120.200 0.060 0.000 2.204 144 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 144 E C 2.011 178.605 176.600 -0.009 0.000 0.990 144 E CA 1.270 57.681 56.400 0.018 0.000 0.821 144 E CB -0.227 29.465 29.700 -0.012 0.000 0.750 144 E HN 0.536 nan 8.360 nan 0.000 0.477 145 S N 0.145 115.841 115.700 -0.007 0.000 2.419 145 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 145 S C 1.235 175.831 174.600 -0.006 0.000 1.019 145 S CA 0.766 58.955 58.200 -0.018 0.000 0.982 145 S CB -0.563 62.618 63.200 -0.031 0.000 0.789 145 S HN -0.005 nan 8.310 nan 0.000 0.490 146 T N 3.249 117.815 114.554 0.021 0.000 2.738 146 T HA 0.263 4.612 4.350 -0.000 0.000 0.293 146 T C 0.670 175.427 174.700 0.095 0.000 0.913 146 T CA -0.398 61.737 62.100 0.058 0.000 1.103 146 T CB 0.813 69.759 68.868 0.130 0.000 0.880 146 T HN 0.218 nan 8.240 nan 0.000 0.526 147 K N 2.256 122.719 120.400 0.105 0.000 2.353 147 K HA 0.139 4.459 4.320 -0.000 0.000 0.195 147 K C 0.202 176.864 176.600 0.104 0.000 1.031 147 K CA 0.213 56.540 56.287 0.067 0.000 1.079 147 K CB 0.597 33.120 32.500 0.037 0.000 0.857 147 K HN 0.521 nan 8.250 nan 0.000 0.535 148 Q N -0.454 119.500 119.800 0.258 0.000 2.322 148 Q HA 0.254 4.594 4.340 -0.000 0.000 0.265 148 Q C -0.958 175.215 176.000 0.287 0.000 0.985 148 Q CA -0.318 55.610 55.803 0.208 0.000 0.849 148 Q CB 0.992 29.859 28.738 0.215 0.000 1.274 148 Q HN 0.085 nan 8.270 nan 0.000 0.449 149 W N 0.684 121.750 121.300 -0.390 0.000 2.960 149 W HA -0.207 4.453 4.660 -0.000 0.000 0.328 149 W C -0.338 175.919 176.519 -0.437 0.000 1.274 149 W CA 0.072 57.025 57.345 -0.654 0.000 0.611 149 W CB -1.343 27.454 29.460 -1.105 0.000 2.359 149 W HN 0.602 nan 8.180 nan 0.000 1.197 150 N N 1.736 120.245 118.700 -0.318 0.000 2.411 150 N HA 0.157 4.897 4.740 -0.000 0.000 0.259 150 N C 0.769 175.852 175.510 -0.712 0.000 1.103 150 N CA 0.039 52.734 53.050 -0.592 0.000 0.954 150 N CB 0.926 39.312 38.487 -0.168 0.000 1.085 150 N HN 0.060 nan 8.380 nan 0.000 0.485 151 L N 3.572 124.200 121.223 -0.992 0.000 2.353 151 L HA 0.019 4.358 4.340 -0.000 0.000 0.220 151 L C 2.176 178.792 176.870 -0.424 0.000 1.133 151 L CA 1.221 55.719 54.840 -0.570 0.000 0.798 151 L CB -0.537 41.361 42.059 -0.268 0.000 0.922 151 L HN 0.733 nan 8.230 nan 0.000 0.445 152 G N -2.586 105.960 108.800 -0.423 0.000 2.712 152 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.212 152 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.212 152 G C 0.195 174.550 174.900 -0.908 0.000 1.142 152 G CA 0.112 44.870 45.100 -0.570 0.000 0.789 152 G HN 0.554 nan 8.290 nan 0.000 0.535 153 H N -1.001 117.893 119.070 -0.294 0.000 2.947 153 H HA 0.285 4.841 4.556 -0.000 0.000 0.222 153 H C 1.156 176.259 175.328 -0.375 0.000 1.414 153 H CA -0.464 55.423 56.048 -0.268 0.000 1.224 153 H CB 0.345 29.990 29.762 -0.195 0.000 2.100 153 H HN 0.068 nan 8.280 nan 0.000 0.524 154 L N 0.009 120.961 121.223 -0.451 0.000 2.217 154 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 154 L C 1.703 178.328 176.870 -0.408 0.000 1.107 154 L CA 1.099 55.517 54.840 -0.704 0.000 0.783 154 L CB -0.030 41.369 42.059 -1.099 0.000 0.919 154 L HN 0.750 nan 8.230 nan 0.000 0.442 155 G N 0.993 109.646 108.800 -0.245 0.000 2.198 155 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 155 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 155 G C 0.417 175.257 174.900 -0.100 0.000 1.025 155 G CA 0.491 45.508 45.100 -0.137 0.000 0.769 155 G HN 0.442 nan 8.290 nan 0.000 0.507 156 T N -2.217 112.276 114.554 -0.102 0.000 2.824 156 T HA 0.604 4.954 4.350 -0.000 0.000 0.277 156 T C 2.150 176.849 174.700 -0.002 0.000 0.975 156 T CA -0.130 61.948 62.100 -0.037 0.000 0.966 156 T CB 0.989 69.860 68.868 0.005 0.000 1.054 156 T HN 1.094 nan 8.240 nan 0.000 0.533 157 I N -0.827 119.773 120.570 0.051 0.000 2.916 157 I HA 0.051 4.221 4.170 -0.000 0.000 0.267 157 I C 1.991 178.246 176.117 0.229 0.000 1.263 157 I CA 0.817 62.202 61.300 0.142 0.000 1.471 157 I CB -0.616 37.523 38.000 0.232 0.000 1.089 157 I HN 0.436 nan 8.210 nan 0.000 0.468 158 L N 2.140 123.412 121.223 0.083 0.000 2.187 158 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 158 L C 1.716 178.608 176.870 0.037 0.000 1.100 158 L CA 1.807 56.673 54.840 0.044 0.000 0.765 158 L CB -1.027 40.943 42.059 -0.149 0.000 0.904 158 L HN 0.257 nan 8.230 nan 0.000 0.437 159 D N -0.575 119.820 120.400 -0.009 0.000 2.265 159 D HA -0.197 4.443 4.640 -0.000 0.000 0.208 159 D C 2.267 178.526 176.300 -0.069 0.000 0.977 159 D CA 1.090 55.056 54.000 -0.056 0.000 0.871 159 D CB -0.193 40.572 40.800 -0.059 0.000 0.925 159 D HN 0.399 nan 8.370 nan 0.000 0.485 160 L N 0.221 121.412 121.223 -0.052 0.000 2.191 160 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 160 L C 2.471 179.163 176.870 -0.297 0.000 1.103 160 L CA 0.388 55.114 54.840 -0.191 0.000 0.769 160 L CB -0.262 41.618 42.059 -0.297 0.000 0.908 160 L HN 0.128 nan 8.230 nan 0.000 0.438 161 L N 0.005 121.077 121.223 -0.251 0.000 1.994 161 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 161 L C 2.609 179.358 176.870 -0.203 0.000 1.071 161 L CA 1.795 56.468 54.840 -0.279 0.000 0.745 161 L CB -0.132 41.738 42.059 -0.314 0.000 0.892 161 L HN 0.363 nan 8.230 nan 0.000 0.431 162 E N -0.786 119.317 120.200 -0.162 0.000 2.047 162 E HA -0.296 4.054 4.350 -0.000 0.000 0.191 162 E C 2.177 178.715 176.600 -0.104 0.000 0.987 162 E CA 1.217 57.545 56.400 -0.121 0.000 0.799 162 E CB -0.025 29.611 29.700 -0.106 0.000 0.752 162 E HN 0.445 nan 8.360 nan 0.000 0.449 163 Q N -0.325 119.411 119.800 -0.108 0.000 2.084 163 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 163 Q C 1.714 177.659 176.000 -0.092 0.000 0.978 163 Q CA 1.387 57.136 55.803 -0.089 0.000 0.844 163 Q CB 0.230 28.916 28.738 -0.086 0.000 0.898 163 Q HN 0.216 nan 8.270 nan 0.000 0.426 164 E N -1.155 118.971 120.200 -0.124 0.000 2.166 164 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 164 E C 1.735 178.279 176.600 -0.094 0.000 0.967 164 E CA 0.583 56.914 56.400 -0.115 0.000 0.840 164 E CB 0.215 29.818 29.700 -0.162 0.000 0.795 164 E HN 0.350 nan 8.360 nan 0.000 0.470 165 C N -0.354 118.882 119.300 -0.106 0.000 3.065 165 C HA 0.391 4.851 4.460 -0.000 0.000 0.285 165 C C 1.568 176.526 174.990 -0.053 0.000 1.257 165 C CA 0.205 59.182 59.018 -0.069 0.000 1.691 165 C CB -0.085 27.615 27.740 -0.067 0.000 2.089 165 C HN 0.611 nan 8.230 nan 0.000 0.630 166 G N 1.239 109.999 108.800 -0.065 0.000 2.153 166 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 166 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 166 G C 0.048 174.917 174.900 -0.050 0.000 0.994 166 G CA 0.453 45.522 45.100 -0.052 0.000 0.698 166 G HN 0.415 nan 8.290 nan 0.000 0.521 167 V N 0.568 120.442 119.914 -0.067 0.000 2.461 167 V HA 0.542 4.662 4.120 -0.000 0.000 0.275 167 V C 0.526 176.570 176.094 -0.083 0.000 1.047 167 V CA -0.488 61.777 62.300 -0.060 0.000 0.955 167 V CB 1.756 33.546 31.823 -0.056 0.000 0.988 167 V HN 0.245 nan 8.190 nan 0.000 0.471 168 V N 7.092 126.970 119.914 -0.060 0.000 2.444 168 V HA 0.519 4.639 4.120 -0.000 0.000 0.294 168 V C -0.303 175.757 176.094 -0.056 0.000 1.022 168 V CA -0.367 61.891 62.300 -0.070 0.000 0.850 168 V CB 1.736 33.526 31.823 -0.056 0.000 0.992 168 V HN 0.684 nan 8.190 nan 0.000 0.426 169 I N 3.991 124.515 120.570 -0.078 0.000 2.420 169 I HA 0.366 4.535 4.170 -0.000 0.000 0.282 169 I C 0.325 176.365 176.117 -0.128 0.000 1.019 169 I CA -0.423 60.840 61.300 -0.060 0.000 1.130 169 I CB 1.543 39.534 38.000 -0.015 0.000 1.262 169 I HN 0.583 nan 8.210 nan 0.000 0.454 170 E N 4.480 124.603 120.200 -0.128 0.000 2.415 170 E HA 0.211 4.561 4.350 -0.000 0.000 0.263 170 E C 1.103 177.344 176.600 -0.599 0.000 0.995 170 E CA 0.861 57.117 56.400 -0.239 0.000 0.915 170 E CB 0.713 30.375 29.700 -0.062 0.000 0.951 170 E HN 0.949 nan 8.360 nan 0.000 0.449 171 G N 1.748 109.985 108.800 -0.939 0.000 2.253 171 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 171 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 171 G C 0.816 175.411 174.900 -0.509 0.000 0.998 171 G CA 0.351 44.617 45.100 -1.390 0.000 0.621 171 G HN 0.430 nan 8.290 nan 0.000 0.524 172 V N 1.387 121.114 119.914 -0.312 0.000 2.602 172 V HA 0.138 4.258 4.120 -0.000 0.000 0.235 172 V C 1.912 177.911 176.094 -0.159 0.000 1.087 172 V CA 1.907 64.114 62.300 -0.154 0.000 1.117 172 V CB -0.047 31.742 31.823 -0.057 0.000 0.820 172 V HN 0.620 nan 8.190 nan 0.000 0.490 173 N N 0.953 119.550 118.700 -0.173 0.000 2.214 173 N HA 0.045 4.784 4.740 -0.000 0.000 0.214 173 N C 0.214 175.617 175.510 -0.178 0.000 1.132 173 N CA 0.545 53.490 53.050 -0.175 0.000 0.856 173 N CB 0.161 38.538 38.487 -0.182 0.000 1.020 173 N HN 0.590 nan 8.380 nan 0.000 0.509 174 T N -2.507 111.928 114.554 -0.198 0.000 2.906 174 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 174 T C -3.330 171.249 174.700 -0.203 0.000 1.061 174 T CA -1.936 60.053 62.100 -0.185 0.000 1.000 174 T CB 2.955 71.732 68.868 -0.152 0.000 1.103 174 T HN -0.159 nan 8.240 nan 0.000 0.486 175 P HA 0.341 nan 4.420 nan 0.000 0.277 175 P C -1.391 175.934 177.300 0.041 0.000 1.240 175 P CA -0.420 62.657 63.100 -0.038 0.000 0.798 175 P CB 0.320 32.041 31.700 0.035 0.000 0.979 176 Y N 0.541 120.833 120.300 -0.013 0.000 2.446 176 Y HA 0.447 4.997 4.550 -0.000 0.000 0.338 176 Y C 0.546 176.358 175.900 -0.145 0.000 1.055 176 Y CA -1.258 56.754 58.100 -0.147 0.000 1.101 176 Y CB 1.328 39.621 38.460 -0.279 0.000 1.221 176 Y HN 0.168 nan 8.280 nan 0.000 0.460 177 L N 3.187 124.332 121.223 -0.129 0.000 2.334 177 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 177 L C -1.404 175.121 176.870 -0.576 0.000 1.036 177 L CA -0.914 53.789 54.840 -0.229 0.000 0.807 177 L CB 1.271 43.217 42.059 -0.189 0.000 1.231 177 L HN 0.528 nan 8.230 nan 0.000 0.438 178 Y N 1.658 121.727 120.300 -0.385 0.000 2.349 178 Y HA 0.371 4.921 4.550 -0.000 0.000 0.324 178 Y C -0.660 174.975 175.900 -0.442 0.000 1.005 178 Y CA -0.499 57.378 58.100 -0.372 0.000 1.240 178 Y CB 1.079 39.387 38.460 -0.255 0.000 1.117 178 Y HN 0.256 nan 8.280 nan 0.000 0.463 179 F N 2.195 122.093 119.950 -0.086 0.000 2.404 179 F HA 0.614 5.141 4.527 -0.000 0.000 0.358 179 F C 0.967 176.876 175.800 0.182 0.000 1.120 179 F CA -0.451 57.496 58.000 -0.090 0.000 1.144 179 F CB 1.060 39.894 39.000 -0.278 0.000 1.133 179 F HN 0.551 nan 8.300 nan 0.000 0.495 180 G N 3.722 112.788 108.800 0.444 0.000 2.537 180 G HA2 0.792 4.752 3.960 -0.000 0.000 0.323 180 G HA3 0.792 4.752 3.960 -0.000 0.000 0.323 180 G C -1.069 174.138 174.900 0.512 0.000 1.207 180 G CA -0.994 44.385 45.100 0.465 0.000 0.976 180 G HN 0.625 nan 8.290 nan 0.000 0.487 181 M N -0.685 119.115 119.600 0.333 0.000 2.716 181 M HA 0.516 4.996 4.480 -0.000 0.000 0.278 181 M C -0.610 175.841 176.300 0.251 0.000 1.281 181 M CA -1.165 54.320 55.300 0.309 0.000 0.814 181 M CB 2.346 35.061 32.600 0.192 0.000 1.719 181 M HN 0.663 nan 8.290 nan 0.000 0.457 182 W N 3.257 124.639 121.300 0.136 0.000 2.409 182 W HA -0.008 4.652 4.660 -0.000 0.000 0.338 182 W C 0.240 176.811 176.519 0.086 0.000 1.273 182 W CA 1.199 58.613 57.345 0.115 0.000 1.299 182 W CB 0.449 29.956 29.460 0.079 0.000 1.192 182 W HN 1.046 nan 8.180 nan 0.000 0.565 183 K N 1.835 121.764 120.400 -0.785 0.000 3.583 183 K HA -0.219 4.101 4.320 -0.000 0.000 0.287 183 K C 0.446 176.834 176.600 -0.353 0.000 1.269 183 K CA 1.422 57.140 56.287 -0.949 0.000 0.998 183 K CB -1.693 30.025 32.500 -1.303 0.000 1.284 183 K HN 0.703 nan 8.250 nan 0.000 0.472 184 T N 0.150 114.538 114.554 -0.277 0.000 2.930 184 T HA 0.338 4.688 4.350 -0.000 0.000 0.306 184 T C 0.309 174.816 174.700 -0.323 0.000 1.045 184 T CA 0.395 62.273 62.100 -0.368 0.000 1.134 184 T CB 1.518 69.926 68.868 -0.767 0.000 0.961 184 T HN 0.331 nan 8.240 nan 0.000 0.545 185 T N 0.585 115.034 114.554 -0.175 0.000 2.903 185 T HA 0.656 5.006 4.350 -0.000 0.000 0.299 185 T C -1.037 173.771 174.700 0.179 0.000 1.093 185 T CA -1.276 60.788 62.100 -0.060 0.000 1.002 185 T CB 1.278 70.120 68.868 -0.044 0.000 1.127 185 T HN 0.688 nan 8.240 nan 0.000 0.488 186 F N 1.580 121.531 119.950 0.003 0.000 2.402 186 F HA 0.883 5.410 4.527 -0.000 0.000 0.355 186 F C 0.184 175.991 175.800 0.012 0.000 1.123 186 F CA -1.543 56.480 58.000 0.037 0.000 1.021 186 F CB 0.186 39.175 39.000 -0.018 0.000 1.160 186 F HN 0.853 nan 8.300 nan 0.000 0.451 187 A N 3.143 126.042 122.820 0.132 0.000 2.310 187 A HA 0.344 4.664 4.320 -0.000 0.000 0.260 187 A C -0.639 177.026 177.584 0.135 0.000 1.112 187 A CA -0.669 51.403 52.037 0.058 0.000 0.804 187 A CB 0.193 19.270 19.000 0.128 0.000 1.081 187 A HN 0.863 nan 8.150 nan 0.000 0.499 188 W N 1.493 122.886 121.300 0.155 0.000 2.295 188 W HA 0.360 5.020 4.660 -0.000 0.000 0.335 188 W C 0.953 177.596 176.519 0.207 0.000 1.351 188 W CA 1.726 59.156 57.345 0.140 0.000 1.273 188 W CB 0.220 29.706 29.460 0.043 0.000 1.214 188 W HN 0.797 nan 8.180 nan 0.000 0.563 189 H N -0.051 119.211 119.070 0.321 0.000 2.967 189 H HA 0.503 5.059 4.556 -0.000 0.000 0.318 189 H C -0.908 174.371 175.328 -0.081 0.000 1.375 189 H CA -0.875 55.254 56.048 0.135 0.000 1.132 189 H CB 0.816 30.586 29.762 0.014 0.000 1.848 189 H HN 0.263 nan 8.280 nan 0.000 0.524 190 T N -0.780 113.671 114.554 -0.172 0.000 2.940 190 T HA 0.386 4.736 4.350 -0.000 0.000 0.288 190 T C -0.064 174.693 174.700 0.095 0.000 1.045 190 T CA -1.050 60.911 62.100 -0.231 0.000 1.018 190 T CB 2.336 70.975 68.868 -0.382 0.000 1.151 190 T HN 0.508 nan 8.240 nan 0.000 0.529 191 E N 1.266 121.533 120.200 0.111 0.000 2.374 191 E HA 0.203 4.553 4.350 -0.000 0.000 0.260 191 E C -0.284 176.361 176.600 0.075 0.000 1.101 191 E CA -0.483 55.999 56.400 0.138 0.000 0.907 191 E CB 0.427 30.173 29.700 0.077 0.000 1.014 191 E HN 0.587 nan 8.360 nan 0.000 0.427 192 D N 2.239 122.680 120.400 0.068 0.000 2.488 192 D HA -0.070 4.570 4.640 -0.000 0.000 0.238 192 D C 1.018 177.337 176.300 0.031 0.000 1.138 192 D CA 0.472 54.502 54.000 0.049 0.000 0.873 192 D CB 0.390 41.230 40.800 0.067 0.000 1.183 192 D HN 0.289 nan 8.370 nan 0.000 0.458 193 M N 1.184 120.785 119.600 0.001 0.000 2.682 193 M HA -0.251 4.229 4.480 -0.000 0.000 0.196 193 M C -0.245 176.199 176.300 0.241 0.000 0.542 193 M CA 0.638 55.950 55.300 0.019 0.000 0.593 193 M CB -1.716 30.766 32.600 -0.196 0.000 2.183 193 M HN 0.573 nan 8.290 nan 0.000 0.663 194 D N -0.113 120.377 120.400 0.149 0.000 2.751 194 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 194 D C 0.279 176.627 176.300 0.079 0.000 1.149 194 D CA 0.787 54.860 54.000 0.122 0.000 0.682 194 D CB -0.988 39.899 40.800 0.146 0.000 1.068 194 D HN 0.518 nan 8.370 nan 0.000 0.429 195 L N -0.343 120.842 121.223 -0.062 0.000 2.476 195 L HA 0.107 4.447 4.340 -0.000 0.000 0.255 195 L C 1.226 177.873 176.870 -0.372 0.000 1.218 195 L CA -0.254 54.348 54.840 -0.397 0.000 0.819 195 L CB 0.172 41.982 42.059 -0.415 0.000 1.119 195 L HN -0.061 nan 8.230 nan 0.000 0.485 196 Y N -0.217 119.643 120.300 -0.734 0.000 2.330 196 Y HA 0.255 4.805 4.550 -0.000 0.000 0.341 196 Y C 0.708 176.169 175.900 -0.733 0.000 1.278 196 Y CA -0.309 57.247 58.100 -0.908 0.000 1.453 196 Y CB 0.906 38.242 38.460 -1.873 0.000 1.342 196 Y HN 0.547 nan 8.280 nan 0.000 0.590 197 S N 1.307 116.815 115.700 -0.319 0.000 2.595 197 S HA 0.760 5.229 4.470 -0.000 0.000 0.281 197 S C -1.276 173.413 174.600 0.148 0.000 1.117 197 S CA -0.886 57.282 58.200 -0.054 0.000 0.873 197 S CB 1.898 65.126 63.200 0.047 0.000 1.108 197 S HN 0.667 nan 8.310 nan 0.000 0.477 198 I N 1.454 122.182 120.570 0.262 0.000 2.545 198 I HA 0.537 4.706 4.170 -0.000 0.000 0.292 198 I C -1.661 174.598 176.117 0.237 0.000 1.040 198 I CA -0.757 60.701 61.300 0.264 0.000 1.068 198 I CB 1.614 39.754 38.000 0.233 0.000 1.251 198 I HN 0.813 nan 8.210 nan 0.000 0.424 199 N N 6.763 125.612 118.700 0.248 0.000 2.352 199 N HA 0.255 4.995 4.740 -0.000 0.000 0.291 199 N C -1.927 173.723 175.510 0.235 0.000 1.040 199 N CA -0.491 52.700 53.050 0.235 0.000 0.864 199 N CB 2.339 40.979 38.487 0.255 0.000 1.440 199 N HN 0.477 nan 8.380 nan 0.000 0.483 200 Y N 2.086 122.397 120.300 0.019 0.000 2.341 200 Y HA 0.395 4.945 4.550 -0.000 0.000 0.338 200 Y C -1.011 174.693 175.900 -0.327 0.000 0.965 200 Y CA -1.024 56.905 58.100 -0.284 0.000 1.108 200 Y CB 1.061 39.300 38.460 -0.367 0.000 1.180 200 Y HN 0.433 nan 8.280 nan 0.000 0.458 201 L N 7.378 128.021 121.223 -0.967 0.000 2.302 201 L HA 0.263 4.603 4.340 -0.000 0.000 0.285 201 L C 0.937 177.198 176.870 -1.014 0.000 1.090 201 L CA 0.313 54.708 54.840 -0.742 0.000 0.866 201 L CB -0.326 41.453 42.059 -0.466 0.000 1.244 201 L HN 0.838 nan 8.230 nan 0.000 0.435 202 H N 4.969 123.612 119.070 -0.711 0.000 2.290 202 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 202 H C -0.051 174.988 175.328 -0.482 0.000 1.087 202 H CA 2.138 57.876 56.048 -0.517 0.000 1.291 202 H CB 0.093 29.543 29.762 -0.520 0.000 1.369 202 H HN 0.598 nan 8.280 nan 0.000 0.492 203 F N -3.247 116.486 119.950 -0.361 0.000 2.773 203 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 203 F C 0.331 175.986 175.800 -0.241 0.000 1.160 203 F CA -0.422 57.392 58.000 -0.309 0.000 0.920 203 F CB 0.834 39.605 39.000 -0.382 0.000 1.323 203 F HN 0.364 nan 8.300 nan 0.000 0.457 204 G N 0.773 109.695 108.800 0.204 0.000 2.512 204 G HA2 0.138 4.098 3.960 -0.000 0.000 0.210 204 G HA3 0.138 4.098 3.960 -0.000 0.000 0.210 204 G C -1.232 173.695 174.900 0.046 0.000 1.295 204 G CA -0.451 44.735 45.100 0.143 0.000 0.934 204 G HN 0.881 nan 8.290 nan 0.000 0.554 205 E N 1.254 121.492 120.200 0.063 0.000 2.371 205 E HA 0.482 4.831 4.350 -0.000 0.000 0.257 205 E C -1.940 174.620 176.600 -0.068 0.000 1.134 205 E CA -1.358 55.080 56.400 0.063 0.000 0.919 205 E CB 0.172 29.984 29.700 0.188 0.000 1.025 205 E HN 0.277 nan 8.360 nan 0.000 0.438 206 P HA 0.106 nan 4.420 nan 0.000 0.273 206 P C -0.541 176.488 177.300 -0.451 0.000 1.250 206 P CA 0.021 62.847 63.100 -0.456 0.000 0.793 206 P CB 0.516 31.747 31.700 -0.782 0.000 1.011 207 K N 0.279 120.484 120.400 -0.324 0.000 2.507 207 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 207 K C -1.127 175.367 176.600 -0.177 0.000 0.943 207 K CA -0.314 55.855 56.287 -0.197 0.000 0.808 207 K CB 0.965 33.429 32.500 -0.061 0.000 1.142 207 K HN 0.297 nan 8.250 nan 0.000 0.426 208 T N 3.432 117.740 114.554 -0.410 0.000 2.837 208 T HA 0.381 4.731 4.350 -0.000 0.000 0.285 208 T C -1.182 173.273 174.700 -0.410 0.000 0.984 208 T CA -0.195 61.665 62.100 -0.400 0.000 1.049 208 T CB 0.293 68.782 68.868 -0.633 0.000 0.947 208 T HN 0.386 nan 8.240 nan 0.000 0.472 209 W N 2.275 123.376 121.300 -0.332 0.000 2.632 209 W HA 0.585 5.245 4.660 -0.000 0.000 0.328 209 W C -1.022 175.323 176.519 -0.289 0.000 1.044 209 W CA -0.876 56.374 57.345 -0.158 0.000 1.225 209 W CB 0.917 30.396 29.460 0.032 0.000 1.396 209 W HN 0.591 nan 8.180 nan 0.000 0.499 210 Y N 1.850 122.326 120.300 0.293 0.000 2.393 210 Y HA 0.663 5.212 4.550 -0.000 0.000 0.341 210 Y C -0.273 175.893 175.900 0.444 0.000 0.988 210 Y CA -1.274 57.041 58.100 0.360 0.000 1.078 210 Y CB 1.971 40.554 38.460 0.206 0.000 1.203 210 Y HN 0.148 nan 8.280 nan 0.000 0.453 211 V N 4.069 124.429 119.914 0.745 0.000 2.841 211 V HA 0.633 4.753 4.120 -0.000 0.000 0.310 211 V C -1.572 174.928 176.094 0.676 0.000 1.090 211 V CA -0.759 61.970 62.300 0.716 0.000 0.930 211 V CB 2.134 34.260 31.823 0.504 0.000 1.014 211 V HN 0.527 nan 8.190 nan 0.000 0.425 212 V N 8.437 128.720 119.914 0.614 0.000 2.370 212 V HA 0.432 4.552 4.120 -0.000 0.000 0.279 212 V C -2.202 174.099 176.094 0.346 0.000 1.029 212 V CA -1.933 60.597 62.300 0.384 0.000 0.870 212 V CB 1.577 33.509 31.823 0.181 0.000 0.984 212 V HN 0.847 nan 8.190 nan 0.000 0.451 213 P HA 0.056 nan 4.420 nan 0.000 0.264 213 P C -2.071 175.391 177.300 0.269 0.000 1.179 213 P CA -0.789 62.467 63.100 0.260 0.000 0.763 213 P CB 0.078 31.944 31.700 0.276 0.000 0.806 214 P HA -0.222 nan 4.420 nan 0.000 0.216 214 P C 1.381 178.782 177.300 0.167 0.000 1.150 214 P CA 1.455 64.695 63.100 0.234 0.000 0.843 214 P CB -0.144 31.693 31.700 0.229 0.000 0.787 215 E N -1.167 119.085 120.200 0.086 0.000 2.267 215 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 215 E C 0.917 177.360 176.600 -0.262 0.000 0.998 215 E CA 1.028 57.368 56.400 -0.099 0.000 0.830 215 E CB -0.197 29.389 29.700 -0.190 0.000 0.751 215 E HN 0.423 nan 8.360 nan 0.000 0.491 216 H N -1.742 117.387 119.070 0.098 0.000 2.592 216 H HA 0.174 4.729 4.556 -0.000 0.000 0.279 216 H C 1.556 176.928 175.328 0.073 0.000 1.089 216 H CA 0.435 56.539 56.048 0.093 0.000 1.150 216 H CB 0.958 30.771 29.762 0.085 0.000 1.575 216 H HN 0.260 nan 8.280 nan 0.000 0.547 217 G N 0.972 109.871 108.800 0.164 0.000 2.446 217 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 217 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 217 G C 1.521 176.433 174.900 0.020 0.000 1.168 217 G CA 0.393 45.588 45.100 0.158 0.000 0.771 217 G HN 0.362 nan 8.290 nan 0.000 0.551 218 Q N -0.935 118.876 119.800 0.018 0.000 2.124 218 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 218 Q C 2.191 178.203 176.000 0.020 0.000 0.977 218 Q CA 1.236 57.031 55.803 -0.014 0.000 0.850 218 Q CB -0.276 28.442 28.738 -0.033 0.000 0.901 218 Q HN 0.803 nan 8.270 nan 0.000 0.429 219 H N -0.055 118.983 119.070 -0.054 0.000 2.353 219 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 219 H C 2.144 177.395 175.328 -0.128 0.000 1.090 219 H CA 0.903 56.919 56.048 -0.052 0.000 1.327 219 H CB 0.220 29.994 29.762 0.020 0.000 1.383 219 H HN 0.168 nan 8.280 nan 0.000 0.508 220 L N 1.356 122.510 121.223 -0.116 0.000 2.046 220 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 220 L C 1.997 178.657 176.870 -0.350 0.000 1.077 220 L CA 1.793 56.412 54.840 -0.369 0.000 0.747 220 L CB -0.474 41.223 42.059 -0.603 0.000 0.896 220 L HN 0.314 nan 8.230 nan 0.000 0.432 221 E N -0.657 119.349 120.200 -0.323 0.000 2.085 221 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 221 E C 2.373 178.921 176.600 -0.086 0.000 0.994 221 E CA 1.648 57.901 56.400 -0.246 0.000 0.801 221 E CB -0.251 29.355 29.700 -0.157 0.000 0.743 221 E HN 0.622 nan 8.360 nan 0.000 0.453 222 R N 1.003 121.487 120.500 -0.028 0.000 2.062 222 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 222 R C 2.217 178.541 176.300 0.039 0.000 1.136 222 R CA 1.572 57.686 56.100 0.024 0.000 0.948 222 R CB -1.601 28.719 30.300 0.034 0.000 0.845 222 R HN 0.175 nan 8.270 nan 0.000 0.430 223 L N 0.441 121.680 121.223 0.026 0.000 2.043 223 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 223 L C 2.706 179.594 176.870 0.029 0.000 1.075 223 L CA 2.448 57.285 54.840 -0.006 0.000 0.752 223 L CB -0.858 41.142 42.059 -0.098 0.000 0.891 223 L HN 0.464 nan 8.230 nan 0.000 0.432 224 A N -0.455 122.387 122.820 0.036 0.000 1.898 224 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 224 A C 2.654 180.525 177.584 0.478 0.000 1.181 224 A CA 2.332 54.518 52.037 0.248 0.000 0.620 224 A CB -0.900 18.100 19.000 -0.000 0.000 0.819 224 A HN 0.493 nan 8.150 nan 0.000 0.442 225 R N -1.117 119.578 120.500 0.324 0.000 2.081 225 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 225 R C 2.284 178.677 176.300 0.155 0.000 1.131 225 R CA 2.679 58.954 56.100 0.292 0.000 0.960 225 R CB -1.927 28.486 30.300 0.189 0.000 0.856 225 R HN 0.827 nan 8.270 nan 0.000 0.436 226 E N 1.028 121.284 120.200 0.095 0.000 2.077 226 E HA 0.025 4.375 4.350 -0.000 0.000 0.193 226 E C 2.200 178.785 176.600 -0.027 0.000 0.989 226 E CA 1.333 57.747 56.400 0.022 0.000 0.800 226 E CB -0.485 29.215 29.700 0.001 0.000 0.746 226 E HN 0.636 nan 8.360 nan 0.000 0.452 227 L N -1.889 119.318 121.223 -0.027 0.000 2.240 227 L HA 0.151 4.491 4.340 -0.000 0.000 0.211 227 L C 0.443 177.020 176.870 -0.489 0.000 1.106 227 L CA 0.414 55.096 54.840 -0.263 0.000 0.793 227 L CB 0.226 42.102 42.059 -0.306 0.000 0.927 227 L HN 0.259 nan 8.230 nan 0.000 0.446 228 F N -0.907 119.030 119.950 -0.021 0.000 2.531 228 F HA 0.307 4.834 4.527 -0.000 0.000 0.333 228 F C -1.750 173.934 175.800 -0.194 0.000 1.292 228 F CA -1.901 56.030 58.000 -0.115 0.000 1.184 228 F CB 0.321 39.222 39.000 -0.165 0.000 1.426 228 F HN -0.188 nan 8.300 nan 0.000 0.559 229 P HA -0.118 nan 4.420 nan 0.000 0.214 229 P C 1.653 178.914 177.300 -0.064 0.000 1.162 229 P CA 2.232 65.308 63.100 -0.038 0.000 0.879 229 P CB 0.051 31.728 31.700 -0.038 0.000 0.786 230 D N -0.211 120.159 120.400 -0.051 0.000 2.116 230 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 230 D C 2.095 178.336 176.300 -0.098 0.000 0.998 230 D CA 2.571 56.542 54.000 -0.047 0.000 0.836 230 D CB -1.608 39.185 40.800 -0.011 0.000 0.951 230 D HN 0.184 nan 8.370 nan 0.000 0.449 231 I N 1.269 121.726 120.570 -0.189 0.000 2.315 231 I HA 0.233 4.403 4.170 -0.000 0.000 0.248 231 I C 2.238 178.082 176.117 -0.454 0.000 1.117 231 I CA 1.815 62.904 61.300 -0.352 0.000 1.404 231 I CB -1.316 36.330 38.000 -0.590 0.000 1.071 231 I HN 0.549 nan 8.210 nan 0.000 0.419 238 F N -1.320 118.662 119.950 0.052 0.000 2.773 238 F HA 0.475 5.001 4.527 -0.000 0.000 0.304 238 F C 0.844 176.671 175.800 0.045 0.000 1.129 238 F CA 0.090 58.111 58.000 0.034 0.000 1.378 238 F CB -0.498 38.502 39.000 -0.000 0.000 1.095 238 F HN 0.084 nan 8.300 nan 0.000 0.565 239 L N 1.305 122.342 121.223 -0.311 0.000 2.130 239 L HA 0.154 4.494 4.340 -0.000 0.000 0.200 239 L C 3.005 179.940 176.870 0.108 0.000 1.075 239 L CA 1.926 56.682 54.840 -0.140 0.000 0.768 239 L CB -1.587 40.455 42.059 -0.028 0.000 0.933 239 L HN 0.154 nan 8.230 nan 0.000 0.451 240 R N -0.363 120.209 120.500 0.120 0.000 2.244 240 R HA -0.270 4.070 4.340 -0.000 0.000 0.252 240 R C 2.177 178.538 176.300 0.101 0.000 1.177 240 R CA 2.293 58.467 56.100 0.124 0.000 1.004 240 R CB -2.627 27.724 30.300 0.085 0.000 0.873 240 R HN 0.753 nan 8.270 nan 0.000 0.469 241 H N -0.652 118.477 119.070 0.099 0.000 2.489 241 H HA 0.208 4.764 4.556 -0.000 0.000 0.293 241 H C 1.726 177.103 175.328 0.082 0.000 1.066 241 H CA 1.505 57.610 56.048 0.095 0.000 1.305 241 H CB -0.238 29.605 29.762 0.135 0.000 1.386 241 H HN 0.650 nan 8.280 nan 0.000 0.551 242 K N -0.757 119.706 120.400 0.105 0.000 3.161 242 K HA -0.150 4.170 4.320 -0.000 0.000 0.270 242 K C 0.830 177.505 176.600 0.125 0.000 1.115 242 K CA 0.669 57.022 56.287 0.111 0.000 0.789 242 K CB -1.782 30.715 32.500 -0.005 0.000 1.256 242 K HN 0.800 nan 8.250 nan 0.000 0.492 243 V N -3.760 116.215 119.914 0.101 0.000 3.562 243 V HA 0.527 4.647 4.120 -0.000 0.000 0.270 243 V C 0.558 176.630 176.094 -0.035 0.000 1.418 243 V CA 0.342 62.669 62.300 0.045 0.000 1.033 243 V CB 0.921 32.758 31.823 0.023 0.000 0.820 243 V HN 0.364 nan 8.190 nan 0.000 0.441 244 A N 1.326 124.115 122.820 -0.050 0.000 2.274 244 A HA 0.794 5.114 4.320 -0.000 0.000 0.309 244 A C -0.673 177.020 177.584 0.182 0.000 1.226 244 A CA -0.393 51.527 52.037 -0.194 0.000 0.853 244 A CB 0.692 19.374 19.000 -0.530 0.000 1.146 244 A HN 0.449 nan 8.150 nan 0.000 0.518 245 L N 3.458 124.873 121.223 0.321 0.000 2.296 245 L HA 0.569 4.908 4.340 -0.000 0.000 0.286 245 L C -0.821 176.395 176.870 0.577 0.000 1.023 245 L CA -0.279 54.844 54.840 0.473 0.000 0.812 245 L CB 1.429 43.718 42.059 0.383 0.000 1.223 245 L HN 0.608 nan 8.230 nan 0.000 0.421 246 I N 2.329 123.257 120.570 0.598 0.000 2.499 246 I HA 0.246 4.415 4.170 -0.000 0.000 0.288 246 I C 0.256 176.358 176.117 -0.025 0.000 1.048 246 I CA -0.467 60.983 61.300 0.249 0.000 1.062 246 I CB 2.250 40.283 38.000 0.056 0.000 1.238 246 I HN 0.582 nan 8.210 nan 0.000 0.426 247 S N 5.583 121.023 115.700 -0.433 0.000 2.600 247 S HA 0.334 4.804 4.470 -0.000 0.000 0.265 247 S C -1.900 172.151 174.600 -0.915 0.000 1.325 247 S CA -0.881 56.570 58.200 -1.249 0.000 1.002 247 S CB 0.986 63.572 63.200 -1.024 0.000 0.921 247 S HN 0.397 nan 8.310 nan 0.000 0.554 248 P HA -0.048 nan 4.420 nan 0.000 0.216 248 P C 1.432 178.488 177.300 -0.406 0.000 1.150 248 P CA 1.398 63.999 63.100 -0.832 0.000 0.837 248 P CB -0.386 31.040 31.700 -0.456 0.000 0.786 249 T N -0.667 113.684 114.554 -0.339 0.000 2.746 249 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 249 T C 1.846 176.442 174.700 -0.173 0.000 1.039 249 T CA 1.273 63.270 62.100 -0.171 0.000 1.142 249 T CB -1.008 67.772 68.868 -0.148 0.000 0.866 249 T HN -0.097 nan 8.240 nan 0.000 0.444 250 V N 1.246 121.010 119.914 -0.250 0.000 2.427 250 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 250 V C 2.416 178.383 176.094 -0.211 0.000 1.051 250 V CA 1.084 63.255 62.300 -0.215 0.000 1.048 250 V CB -0.606 31.076 31.823 -0.236 0.000 0.666 250 V HN 0.296 nan 8.190 nan 0.000 0.456 251 L N 0.809 121.865 121.223 -0.279 0.000 2.017 251 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 251 L C 2.807 179.628 176.870 -0.082 0.000 1.073 251 L CA 2.640 57.329 54.840 -0.251 0.000 0.745 251 L CB -1.437 40.368 42.059 -0.423 0.000 0.894 251 L HN 0.417 nan 8.230 nan 0.000 0.432 252 K N -0.133 120.281 120.400 0.024 0.000 2.026 252 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 252 K C 2.173 178.773 176.600 0.001 0.000 1.048 252 K CA 1.836 58.175 56.287 0.086 0.000 0.929 252 K CB -1.662 30.917 32.500 0.132 0.000 0.713 252 K HN 0.495 nan 8.250 nan 0.000 0.439 253 E N 1.660 121.839 120.200 -0.035 0.000 2.160 253 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 253 E C 1.704 178.277 176.600 -0.045 0.000 0.991 253 E CA 1.439 57.813 56.400 -0.043 0.000 0.810 253 E CB -0.626 29.035 29.700 -0.063 0.000 0.742 253 E HN 0.763 nan 8.360 nan 0.000 0.466 254 N N -0.691 117.967 118.700 -0.069 0.000 2.235 254 N HA 0.238 4.978 4.740 -0.000 0.000 0.209 254 N C 0.802 176.274 175.510 -0.064 0.000 1.122 254 N CA 0.508 53.521 53.050 -0.062 0.000 0.845 254 N CB 1.162 39.590 38.487 -0.100 0.000 1.004 254 N HN 0.511 nan 8.380 nan 0.000 0.499 255 G N 1.921 110.689 108.800 -0.054 0.000 2.314 255 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.292 255 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.292 255 G C -0.132 174.680 174.900 -0.146 0.000 1.059 255 G CA -0.037 45.043 45.100 -0.034 0.000 0.982 255 G HN 0.339 nan 8.290 nan 0.000 0.505 256 I N 1.116 121.550 120.570 -0.226 0.000 2.312 256 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 256 I C -1.895 174.175 176.117 -0.078 0.000 1.008 256 I CA -2.504 58.611 61.300 -0.307 0.000 1.226 256 I CB 1.779 39.533 38.000 -0.409 0.000 1.371 256 I HN -0.077 nan 8.210 nan 0.000 0.468 257 P HA 0.243 nan 4.420 nan 0.000 0.271 257 P C -1.028 176.326 177.300 0.091 0.000 1.216 257 P CA 0.097 63.111 63.100 -0.143 0.000 0.776 257 P CB 0.364 31.826 31.700 -0.398 0.000 0.881 258 F N -0.607 119.346 119.950 0.006 0.000 2.686 258 F HA 0.594 5.121 4.527 -0.000 0.000 0.311 258 F C -1.228 174.680 175.800 0.180 0.000 1.128 258 F CA -1.010 57.075 58.000 0.141 0.000 0.946 258 F CB 1.497 40.630 39.000 0.221 0.000 1.336 258 F HN 0.093 nan 8.300 nan 0.000 0.457 259 N N 0.222 119.124 118.700 0.337 0.000 2.292 259 N HA 0.554 5.294 4.740 -0.000 0.000 0.303 259 N C -2.063 173.724 175.510 0.462 0.000 1.140 259 N CA -0.498 52.678 53.050 0.209 0.000 0.788 259 N CB 2.461 41.038 38.487 0.150 0.000 1.361 259 N HN 0.847 nan 8.380 nan 0.000 0.489 260 C N 2.264 121.756 119.300 0.321 0.000 2.396 260 C HA 0.734 5.194 4.460 -0.000 0.000 0.321 260 C C -0.792 174.251 174.990 0.088 0.000 1.233 260 C CA -0.416 58.763 59.018 0.268 0.000 1.440 260 C CB 0.016 28.001 27.740 0.407 0.000 2.110 260 C HN 0.799 nan 8.230 nan 0.000 0.473 261 M N 5.395 125.007 119.600 0.020 0.000 2.324 261 M HA 0.508 4.988 4.480 -0.000 0.000 0.288 261 M C -0.595 175.655 176.300 -0.084 0.000 1.097 261 M CA 0.244 55.516 55.300 -0.047 0.000 0.928 261 M CB 2.076 34.660 32.600 -0.027 0.000 1.648 261 M HN 0.610 nan 8.290 nan 0.000 0.460 262 T N 4.002 118.440 114.554 -0.194 0.000 2.799 262 T HA 0.393 4.743 4.350 -0.000 0.000 0.286 262 T C -0.891 173.729 174.700 -0.133 0.000 0.973 262 T CA -0.433 61.544 62.100 -0.204 0.000 1.035 262 T CB 0.975 69.615 68.868 -0.380 0.000 0.932 262 T HN 0.691 nan 8.240 nan 0.000 0.469 263 Q N 2.847 122.611 119.800 -0.061 0.000 2.257 263 Q HA 0.327 4.667 4.340 -0.000 0.000 0.255 263 Q C -0.626 175.290 176.000 -0.140 0.000 0.920 263 Q CA -0.476 55.279 55.803 -0.081 0.000 0.927 263 Q CB 0.949 29.703 28.738 0.025 0.000 1.229 263 Q HN 0.628 nan 8.270 nan 0.000 0.433 264 E N 1.271 121.382 120.200 -0.147 0.000 2.264 264 E HA 0.567 4.916 4.350 -0.000 0.000 0.260 264 E C -0.931 175.563 176.600 -0.178 0.000 0.961 264 E CA -1.007 55.302 56.400 -0.151 0.000 0.834 264 E CB 1.467 31.104 29.700 -0.106 0.000 1.230 264 E HN 0.783 nan 8.360 nan 0.000 0.412 265 A N 0.395 123.117 122.820 -0.163 0.000 2.565 265 A HA 0.355 4.675 4.320 -0.000 0.000 0.237 265 A C 1.111 178.580 177.584 -0.191 0.000 1.053 265 A CA 1.065 52.979 52.037 -0.206 0.000 0.755 265 A CB -0.738 18.203 19.000 -0.099 0.000 0.980 265 A HN 0.850 nan 8.150 nan 0.000 0.506 266 G N 1.505 110.099 108.800 -0.344 0.000 2.157 266 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.239 266 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.239 266 G C -0.120 174.728 174.900 -0.087 0.000 0.982 266 G CA 0.468 45.496 45.100 -0.119 0.000 0.650 266 G HN 0.908 nan 8.290 nan 0.000 0.527 267 E N -0.723 119.298 120.200 -0.299 0.000 2.207 267 E HA 0.668 5.018 4.350 -0.000 0.000 0.270 267 E C -0.765 175.722 176.600 -0.189 0.000 0.927 267 E CA -0.910 55.404 56.400 -0.143 0.000 0.799 267 E CB 1.320 30.948 29.700 -0.119 0.000 1.172 267 E HN 0.123 nan 8.360 nan 0.000 0.404 268 F N 1.594 121.600 119.950 0.095 0.000 2.397 268 F HA 0.389 4.916 4.527 -0.000 0.000 0.331 268 F C 0.336 176.130 175.800 -0.010 0.000 1.090 268 F CA -0.689 57.407 58.000 0.160 0.000 1.065 268 F CB 0.980 40.167 39.000 0.312 0.000 1.184 268 F HN 0.118 nan 8.300 nan 0.000 0.499 269 M N 3.424 123.075 119.600 0.085 0.000 2.253 269 M HA 0.417 4.897 4.480 -0.000 0.000 0.314 269 M C -1.138 175.085 176.300 -0.129 0.000 1.019 269 M CA -0.734 54.427 55.300 -0.231 0.000 0.932 269 M CB 1.687 33.754 32.600 -0.887 0.000 1.606 269 M HN 0.168 nan 8.290 nan 0.000 0.430 270 V N 2.675 122.538 119.914 -0.085 0.000 2.417 270 V HA 0.583 4.703 4.120 -0.000 0.000 0.291 270 V C 0.363 176.303 176.094 -0.257 0.000 1.024 270 V CA -0.602 61.644 62.300 -0.091 0.000 0.861 270 V CB 1.808 33.600 31.823 -0.052 0.000 0.985 270 V HN 0.963 nan 8.190 nan 0.000 0.436 271 T N 1.956 116.325 114.554 -0.308 0.000 2.895 271 T HA 0.784 5.134 4.350 -0.000 0.000 0.283 271 T C -0.815 173.626 174.700 -0.432 0.000 1.014 271 T CA -0.409 61.538 62.100 -0.255 0.000 1.037 271 T CB 1.217 69.918 68.868 -0.278 0.000 1.006 271 T HN 0.164 nan 8.240 nan 0.000 0.468 272 F N 1.375 121.231 119.950 -0.157 0.000 2.523 272 F HA 0.587 5.114 4.527 -0.000 0.000 0.329 272 F C -2.218 173.289 175.800 -0.487 0.000 1.061 272 F CA -2.732 55.013 58.000 -0.426 0.000 0.967 272 F CB 1.213 40.076 39.000 -0.227 0.000 1.218 272 F HN 0.378 nan 8.300 nan 0.000 0.480 273 P HA -0.054 nan 4.420 nan 0.000 0.265 273 P C -0.682 176.430 177.300 -0.314 0.000 1.187 273 P CA 0.624 63.336 63.100 -0.647 0.000 0.766 273 P CB 0.009 30.919 31.700 -1.317 0.000 0.820 274 Y N -1.035 119.147 120.300 -0.197 0.000 4.753 274 Y HA -0.189 4.361 4.550 -0.000 0.000 0.232 274 Y C 1.206 177.103 175.900 -0.007 0.000 1.029 274 Y CA 1.169 59.228 58.100 -0.068 0.000 1.996 274 Y CB -2.544 35.959 38.460 0.071 0.000 1.602 274 Y HN 0.490 nan 8.280 nan 0.000 0.621 275 G N -0.017 108.876 108.800 0.154 0.000 2.546 275 G HA2 0.390 4.350 3.960 -0.000 0.000 0.320 275 G HA3 0.390 4.350 3.960 -0.000 0.000 0.320 275 G C -0.517 174.561 174.900 0.296 0.000 0.984 275 G CA -0.414 44.838 45.100 0.253 0.000 1.183 275 G HN 0.197 nan 8.290 nan 0.000 0.443 276 Y N 3.543 124.028 120.300 0.308 0.000 2.526 276 Y HA 0.182 4.732 4.550 -0.000 0.000 0.330 276 Y C 1.423 177.676 175.900 0.590 0.000 1.156 276 Y CA 0.430 58.729 58.100 0.332 0.000 1.419 276 Y CB 0.511 39.130 38.460 0.265 0.000 1.250 276 Y HN 0.655 nan 8.280 nan 0.000 0.540 277 H N 0.833 120.172 119.070 0.447 0.000 2.980 277 H HA 0.939 5.495 4.556 -0.000 0.000 0.367 277 H C -1.612 173.625 175.328 -0.152 0.000 1.206 277 H CA -1.355 54.858 56.048 0.275 0.000 1.126 277 H CB 1.558 31.556 29.762 0.394 0.000 1.838 277 H HN 0.661 nan 8.280 nan 0.000 0.552 278 A N 0.360 122.929 122.820 -0.419 0.000 2.609 278 A HA 0.852 5.171 4.320 -0.000 0.000 0.291 278 A C -0.526 176.472 177.584 -0.977 0.000 1.096 278 A CA -0.229 51.305 52.037 -0.838 0.000 0.684 278 A CB 1.840 19.857 19.000 -1.639 0.000 1.282 278 A HN 1.381 nan 8.150 nan 0.000 0.412 279 G N -1.243 106.521 108.800 -1.726 0.000 2.341 279 G HA2 0.732 4.692 3.960 -0.000 0.000 0.299 279 G HA3 0.732 4.692 3.960 -0.000 0.000 0.299 279 G C -1.308 172.977 174.900 -1.025 0.000 1.274 279 G CA 0.249 44.560 45.100 -1.314 0.000 0.853 279 G HN 2.143 nan 8.290 nan 0.000 0.493 280 F N -1.391 118.121 119.950 -0.730 0.000 2.693 280 F HA 0.739 5.265 4.527 -0.000 0.000 0.309 280 F C -1.184 174.483 175.800 -0.222 0.000 1.129 280 F CA -1.558 56.109 58.000 -0.555 0.000 0.948 280 F CB 1.167 39.545 39.000 -1.037 0.000 1.315 280 F HN 0.381 nan 8.300 nan 0.000 0.447 281 N N 0.766 119.461 118.700 -0.007 0.000 2.473 281 N HA 0.235 4.975 4.740 -0.000 0.000 0.291 281 N C 0.278 176.046 175.510 0.429 0.000 1.083 281 N CA -0.521 52.593 53.050 0.105 0.000 0.951 281 N CB 1.192 39.694 38.487 0.024 0.000 1.164 281 N HN 0.842 nan 8.380 nan 0.000 0.480 282 H N 0.166 119.390 119.070 0.258 0.000 2.512 282 H HA 0.145 4.701 4.556 -0.000 0.000 0.279 282 H C 1.048 176.672 175.328 0.493 0.000 0.999 282 H CA 0.081 56.424 56.048 0.492 0.000 1.283 282 H CB 0.835 30.800 29.762 0.339 0.000 1.421 282 H HN 0.685 nan 8.280 nan 0.000 0.554 283 G N 0.052 109.137 108.800 0.475 0.000 2.325 283 G HA2 0.114 4.074 3.960 -0.000 0.000 0.295 283 G HA3 0.114 4.074 3.960 -0.000 0.000 0.295 283 G C -1.737 173.372 174.900 0.349 0.000 1.274 283 G CA -0.996 44.339 45.100 0.391 0.000 0.857 283 G HN 0.076 nan 8.290 nan 0.000 0.499 284 F N 2.852 122.938 119.950 0.227 0.000 2.590 284 F HA 0.450 4.977 4.527 -0.000 0.000 0.389 284 F C 0.401 176.357 175.800 0.260 0.000 1.049 284 F CA -0.124 58.033 58.000 0.261 0.000 1.199 284 F CB 0.014 39.157 39.000 0.240 0.000 1.058 284 F HN 0.821 nan 8.300 nan 0.000 0.556 285 N N 4.632 123.034 118.700 -0.496 0.000 3.020 285 N HA 0.420 5.160 4.740 -0.000 0.000 0.248 285 N C -2.015 173.068 175.510 -0.710 0.000 1.480 285 N CA -0.907 51.810 53.050 -0.556 0.000 0.874 285 N CB 1.420 39.756 38.487 -0.251 0.000 1.433 285 N HN 0.654 nan 8.380 nan 0.000 0.530 286 C N 0.570 119.324 119.300 -0.911 0.000 2.516 286 C HA 0.936 5.396 4.460 -0.000 0.000 0.338 286 C C -0.820 173.757 174.990 -0.688 0.000 1.132 286 C CA 0.011 58.397 59.018 -1.055 0.000 1.310 286 C CB -0.334 26.372 27.740 -1.722 0.000 1.898 286 C HN 0.974 nan 8.230 nan 0.000 0.452 287 A N 4.356 126.936 122.820 -0.401 0.000 2.384 287 A HA 0.905 5.225 4.320 -0.000 0.000 0.312 287 A C -1.031 176.580 177.584 0.045 0.000 1.113 287 A CA -0.426 51.512 52.037 -0.166 0.000 0.779 287 A CB 1.372 20.302 19.000 -0.116 0.000 1.307 287 A HN 0.917 nan 8.150 nan 0.000 0.436 288 E N 0.098 120.396 120.200 0.162 0.000 2.272 288 E HA 0.681 5.031 4.350 -0.000 0.000 0.269 288 E C -0.956 175.831 176.600 0.311 0.000 0.877 288 E CA -0.653 55.932 56.400 0.309 0.000 0.755 288 E CB 1.944 31.945 29.700 0.501 0.000 1.192 288 E HN 1.111 nan 8.360 nan 0.000 0.422 289 A N 4.099 127.115 122.820 0.326 0.000 2.572 289 A HA 0.838 5.158 4.320 -0.000 0.000 0.295 289 A C -1.519 176.175 177.584 0.182 0.000 1.072 289 A CA -0.656 51.538 52.037 0.263 0.000 0.691 289 A CB 1.290 20.443 19.000 0.255 0.000 1.291 289 A HN 0.659 nan 8.150 nan 0.000 0.404 290 I N 0.325 120.961 120.570 0.110 0.000 2.908 290 I HA 0.330 4.500 4.170 -0.000 0.000 0.300 290 I C -1.165 174.971 176.117 0.033 0.000 1.385 290 I CA -0.696 60.613 61.300 0.015 0.000 1.004 290 I CB 2.246 40.210 38.000 -0.060 0.000 1.309 290 I HN 0.899 nan 8.210 nan 0.000 0.449 291 N N 3.982 122.664 118.700 -0.030 0.000 2.463 291 N HA 0.708 5.448 4.740 -0.000 0.000 0.270 291 N C -1.384 174.106 175.510 -0.035 0.000 1.205 291 N CA -0.136 52.872 53.050 -0.071 0.000 0.974 291 N CB 0.923 39.334 38.487 -0.127 0.000 1.197 291 N HN 0.399 nan 8.380 nan 0.000 0.504 292 F N -1.986 117.839 119.950 -0.209 0.000 2.745 292 F HA 0.888 5.415 4.527 -0.000 0.000 0.316 292 F C -1.463 174.115 175.800 -0.370 0.000 1.155 292 F CA -1.257 56.577 58.000 -0.277 0.000 0.937 292 F CB 0.842 39.695 39.000 -0.245 0.000 1.361 292 F HN 0.458 nan 8.300 nan 0.000 0.472 293 A N 0.499 123.186 122.820 -0.222 0.000 2.479 293 A HA 0.930 5.250 4.320 -0.000 0.000 0.296 293 A C -0.704 176.797 177.584 -0.139 0.000 1.121 293 A CA -0.231 51.574 52.037 -0.388 0.000 0.743 293 A CB 1.487 20.115 19.000 -0.620 0.000 1.323 293 A HN 1.457 nan 8.150 nan 0.000 0.415 294 T N -2.569 111.970 114.554 -0.025 0.000 2.883 294 T HA 0.654 5.004 4.350 -0.000 0.000 0.296 294 T C -2.543 172.287 174.700 0.216 0.000 1.117 294 T CA -1.596 60.522 62.100 0.030 0.000 1.006 294 T CB 1.506 70.319 68.868 -0.092 0.000 1.191 294 T HN 0.167 nan 8.240 nan 0.000 0.508 295 P HA -0.074 nan 4.420 nan 0.000 0.216 295 P C 1.566 178.955 177.300 0.149 0.000 1.150 295 P CA 0.978 64.164 63.100 0.142 0.000 0.843 295 P CB 0.052 31.799 31.700 0.079 0.000 0.787 296 R N -1.279 119.323 120.500 0.170 0.000 2.127 296 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 296 R C 2.149 178.630 176.300 0.302 0.000 1.134 296 R CA 1.554 57.770 56.100 0.195 0.000 0.975 296 R CB -0.939 29.480 30.300 0.198 0.000 0.865 296 R HN 0.231 nan 8.270 nan 0.000 0.447 297 W N 0.979 122.401 121.300 0.203 0.000 2.392 297 W HA -0.106 4.554 4.660 -0.000 0.000 0.279 297 W C 1.270 177.865 176.519 0.126 0.000 1.225 297 W CA 1.045 58.501 57.345 0.186 0.000 1.233 297 W CB -0.117 29.428 29.460 0.141 0.000 1.122 297 W HN 0.043 nan 8.180 nan 0.000 0.561 298 I N 1.032 121.422 120.570 -0.299 0.000 2.194 298 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 298 I C 1.904 177.637 176.117 -0.640 0.000 1.093 298 I CA 1.908 62.790 61.300 -0.697 0.000 1.355 298 I CB -0.648 37.214 38.000 -0.231 0.000 1.046 298 I HN -0.086 nan 8.210 nan 0.000 0.413 299 D N -0.121 120.046 120.400 -0.388 0.000 2.219 299 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 299 D C 2.039 178.056 176.300 -0.472 0.000 0.970 299 D CA 1.230 55.006 54.000 -0.373 0.000 0.851 299 D CB -0.197 40.420 40.800 -0.305 0.000 0.943 299 D HN 0.388 nan 8.370 nan 0.000 0.488 300 Y N 1.081 121.081 120.300 -0.501 0.000 2.163 300 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 300 Y C 2.714 178.313 175.900 -0.501 0.000 1.136 300 Y CA 1.317 59.122 58.100 -0.492 0.000 1.147 300 Y CB -0.750 37.394 38.460 -0.526 0.000 0.987 300 Y HN -0.006 nan 8.280 nan 0.000 0.509 301 G N 0.129 108.447 108.800 -0.802 0.000 2.469 301 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 301 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 301 G C 1.628 176.305 174.900 -0.371 0.000 1.150 301 G CA 1.146 45.820 45.100 -0.709 0.000 0.763 301 G HN 0.319 nan 8.290 nan 0.000 0.561 302 K N -0.457 119.723 120.400 -0.367 0.000 2.103 302 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 302 K C 2.564 179.089 176.600 -0.124 0.000 1.048 302 K CA 1.302 57.471 56.287 -0.196 0.000 0.930 302 K CB -0.196 32.196 32.500 -0.179 0.000 0.716 302 K HN 0.329 nan 8.250 nan 0.000 0.444 303 M N 0.327 119.853 119.600 -0.123 0.000 2.447 303 M HA 0.022 4.502 4.480 -0.000 0.000 0.264 303 M C 1.016 177.316 176.300 -0.000 0.000 1.095 303 M CA 0.127 55.401 55.300 -0.043 0.000 1.125 303 M CB 0.079 32.674 32.600 -0.008 0.000 1.389 303 M HN 0.067 nan 8.290 nan 0.000 0.459 315 T N 4.814 119.397 114.554 0.048 0.000 2.887 315 T HA 1.011 5.360 4.350 -0.000 0.000 0.288 315 T C -0.786 173.963 174.700 0.083 0.000 1.021 315 T CA -0.192 61.886 62.100 -0.037 0.000 1.000 315 T CB 1.336 70.202 68.868 -0.002 0.000 1.034 315 T HN 1.701 nan 8.240 nan 0.000 0.467 316 F N -0.123 119.903 119.950 0.127 0.000 2.685 316 F HA 0.791 5.317 4.527 -0.000 0.000 0.315 316 F C -0.128 175.778 175.800 0.178 0.000 1.126 316 F CA -1.409 56.677 58.000 0.143 0.000 0.950 316 F CB 0.865 39.962 39.000 0.162 0.000 1.360 316 F HN 0.402 nan 8.300 nan 0.000 0.469 317 S N 1.064 117.056 115.700 0.486 0.000 2.565 317 S HA 0.282 4.752 4.470 -0.000 0.000 0.276 317 S C 0.744 175.649 174.600 0.508 0.000 1.326 317 S CA -0.647 57.759 58.200 0.343 0.000 1.045 317 S CB 0.492 63.825 63.200 0.221 0.000 0.918 317 S HN 0.667 nan 8.310 nan 0.000 0.505 318 M N 3.271 123.090 119.600 0.365 0.000 2.595 318 M HA 0.034 4.514 4.480 -0.000 0.000 0.248 318 M C 1.377 177.867 176.300 0.317 0.000 1.119 318 M CA 0.512 56.088 55.300 0.459 0.000 1.079 318 M CB -1.576 31.136 32.600 0.186 0.000 1.472 318 M HN 0.810 nan 8.290 nan 0.000 0.501 319 D N 1.667 122.166 120.400 0.164 0.000 2.126 319 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 319 D C -0.907 175.331 176.300 -0.104 0.000 1.001 319 D CA 2.001 56.022 54.000 0.036 0.000 0.841 319 D CB -0.512 40.335 40.800 0.079 0.000 0.949 319 D HN 0.176 nan 8.370 nan 0.000 0.446 320 P HA -0.133 nan 4.420 nan 0.000 0.217 320 P C 1.171 178.278 177.300 -0.322 0.000 1.150 320 P CA 1.181 64.085 63.100 -0.326 0.000 0.832 320 P CB -0.272 31.116 31.700 -0.521 0.000 0.787 321 F N -0.093 119.868 119.950 0.020 0.000 2.084 321 F HA -0.114 4.413 4.527 -0.000 0.000 0.296 321 F C 2.589 178.349 175.800 -0.067 0.000 1.111 321 F CA 0.978 59.005 58.000 0.044 0.000 1.224 321 F CB -1.914 37.196 39.000 0.184 0.000 0.991 321 F HN -0.302 nan 8.300 nan 0.000 0.471 322 V N 0.387 120.319 119.914 0.031 0.000 2.343 322 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 322 V C 2.521 178.396 176.094 -0.365 0.000 1.051 322 V CA 2.086 64.287 62.300 -0.166 0.000 1.036 322 V CB -0.743 30.939 31.823 -0.235 0.000 0.654 322 V HN 0.258 nan 8.190 nan 0.000 0.451 323 R N -0.111 120.055 120.500 -0.557 0.000 2.073 323 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 323 R C 2.166 178.354 176.300 -0.186 0.000 1.134 323 R CA 1.930 57.696 56.100 -0.556 0.000 0.952 323 R CB -0.199 29.869 30.300 -0.387 0.000 0.850 323 R HN 0.486 nan 8.270 nan 0.000 0.433 324 I N -0.557 119.940 120.570 -0.122 0.000 2.585 324 I HA -0.105 4.065 4.170 -0.000 0.000 0.254 324 I C 1.722 177.830 176.117 -0.015 0.000 1.129 324 I CA 0.381 61.651 61.300 -0.050 0.000 1.455 324 I CB 0.387 38.357 38.000 -0.051 0.000 1.111 324 I HN 0.009 nan 8.210 nan 0.000 0.433 325 V N -0.398 119.520 119.914 0.007 0.000 3.125 325 V HA 0.007 4.127 4.120 -0.000 0.000 0.249 325 V C 0.814 176.918 176.094 0.017 0.000 1.113 325 V CA 0.812 63.135 62.300 0.038 0.000 1.106 325 V CB -0.237 31.648 31.823 0.103 0.000 0.768 325 V HN 0.397 nan 8.190 nan 0.000 0.468 326 Q N 0.293 120.085 119.800 -0.013 0.000 2.656 326 Q HA 0.207 4.547 4.340 -0.000 0.000 0.389 326 Q C -1.794 174.197 176.000 -0.016 0.000 0.883 326 Q CA -1.495 54.300 55.803 -0.015 0.000 1.056 326 Q CB 1.177 29.900 28.738 -0.024 0.000 1.391 326 Q HN 0.384 nan 8.270 nan 0.000 0.399 327 P HA -0.268 nan 4.420 nan 0.000 0.216 327 P C 1.203 178.552 177.300 0.081 0.000 1.150 327 P CA 1.458 64.587 63.100 0.048 0.000 0.837 327 P CB 0.274 32.000 31.700 0.043 0.000 0.786 328 E N 0.829 121.060 120.200 0.050 0.000 2.171 328 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 328 E C 1.057 177.694 176.600 0.062 0.000 0.997 328 E CA 1.590 58.019 56.400 0.048 0.000 0.810 328 E CB -1.089 28.628 29.700 0.028 0.000 0.738 328 E HN 0.235 nan 8.360 nan 0.000 0.467 329 S N -0.248 115.492 115.700 0.066 0.000 2.578 329 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 329 S C 0.146 174.819 174.600 0.122 0.000 0.994 329 S CA -0.682 57.556 58.200 0.064 0.000 0.956 329 S CB -0.260 62.954 63.200 0.025 0.000 0.870 329 S HN 0.231 nan 8.310 nan 0.000 0.494 330 Y N 0.000 120.303 120.300 0.005 0.000 2.660 330 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 330 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 330 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 330 Y HN 0.000 nan 8.280 nan 0.000 0.758