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 1oib_1_A DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRADGSG DSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYAYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 1 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 2 A N 2.293 125.095 122.820 -0.030 0.000 2.363 2 A HA 0.559 4.887 4.320 0.014 0.000 0.270 2 A C -0.054 177.520 177.584 -0.017 0.000 1.121 2 A CA -0.194 51.836 52.037 -0.012 0.000 0.800 2 A CB 1.247 20.250 19.000 0.005 0.000 1.052 2 A HN 0.276 nan 8.150 nan 0.000 0.493 3 S N 1.964 117.658 115.700 -0.010 0.000 2.669 3 S HA 0.553 5.032 4.470 0.014 0.000 0.315 3 S C -0.886 173.714 174.600 -0.001 0.000 1.106 3 S CA -0.431 57.761 58.200 -0.013 0.000 1.107 3 S CB -0.264 62.929 63.200 -0.011 0.000 0.990 3 S HN 0.546 nan 8.310 nan 0.000 0.471 4 L N 3.426 124.645 121.223 -0.007 0.000 2.334 4 L HA 0.783 5.132 4.340 0.014 0.000 0.270 4 L C 0.350 177.236 176.870 0.028 0.000 1.018 4 L CA -0.005 54.853 54.840 0.030 0.000 0.811 4 L CB 1.908 43.980 42.059 0.021 0.000 1.271 4 L HN 0.643 nan 8.230 nan 0.000 0.443 5 T N 0.528 115.104 114.554 0.037 0.000 3.172 5 T HA 0.775 5.133 4.350 0.014 0.000 0.320 5 T C -0.606 173.946 174.700 -0.246 0.000 1.085 5 T CA -0.171 61.901 62.100 -0.046 0.000 1.052 5 T CB 1.048 69.885 68.868 -0.052 0.000 1.107 5 T HN 0.824 nan 8.240 nan 0.000 0.458 6 G N 1.681 110.210 108.800 -0.453 0.000 2.788 6 G HA2 0.949 4.918 3.960 0.014 0.000 0.293 6 G HA3 0.949 4.918 3.960 0.014 0.000 0.293 6 G C -1.002 173.566 174.900 -0.552 0.000 1.305 6 G CA -0.499 43.959 45.100 -1.071 0.000 1.005 6 G HN 1.323 nan 8.290 nan 0.000 0.496 7 A N -1.633 120.881 122.820 -0.510 0.000 2.604 7 A HA 1.019 5.347 4.320 0.014 0.000 0.295 7 A C 0.077 177.531 177.584 -0.218 0.000 1.067 7 A CA 0.457 52.237 52.037 -0.429 0.000 0.683 7 A CB 1.414 20.261 19.000 -0.254 0.000 1.281 7 A HN 2.541 nan 8.150 nan 0.000 0.407 8 G N -0.624 108.045 108.800 -0.219 0.000 2.347 8 G HA2 0.590 4.558 3.960 0.014 0.000 0.224 8 G HA3 0.590 4.558 3.960 0.014 0.000 0.224 8 G C 0.251 175.247 174.900 0.161 0.000 1.318 8 G CA 0.212 45.349 45.100 0.061 0.000 1.016 8 G HN 2.327 nan 8.290 nan 0.000 0.469 9 A N -0.070 122.930 122.820 0.300 0.000 2.587 9 A HA 0.457 4.786 4.320 0.014 0.000 0.235 9 A C 1.826 179.617 177.584 0.344 0.000 1.044 9 A CA 1.997 54.217 52.037 0.304 0.000 0.754 9 A CB -0.071 19.125 19.000 0.327 0.000 0.968 9 A HN 2.221 nan 8.150 nan 0.000 0.509 10 T N 0.605 115.322 114.554 0.270 0.000 3.014 10 T HA -0.102 4.256 4.350 0.014 0.000 0.263 10 T C 1.473 176.334 174.700 0.268 0.000 1.078 10 T CA 1.231 63.486 62.100 0.257 0.000 1.135 10 T CB -0.397 68.591 68.868 0.199 0.000 0.895 10 T HN 0.681 nan 8.240 nan 0.000 0.480 11 F N 4.874 124.897 119.950 0.122 0.000 2.043 11 F HA -0.016 4.519 4.527 0.013 0.000 0.297 11 F C -1.066 174.775 175.800 0.068 0.000 1.118 11 F CA 1.009 59.075 58.000 0.111 0.000 1.202 11 F CB -1.092 37.964 39.000 0.094 0.000 0.965 11 F HN 0.206 nan 8.300 nan 0.000 0.482 12 P HA 0.258 nan 4.420 nan 0.000 0.259 12 P C 0.639 177.444 177.300 -0.825 0.000 1.530 12 P CA 0.894 63.402 63.100 -0.986 0.000 1.022 12 P CB 0.072 30.947 31.700 -1.375 0.000 1.514 13 A N 2.614 125.274 122.820 -0.265 0.000 1.933 13 A HA -0.060 4.269 4.320 0.014 0.000 0.218 13 A C 0.037 177.555 177.584 -0.110 0.000 1.175 13 A CA 1.480 53.488 52.037 -0.047 0.000 0.628 13 A CB -2.032 17.127 19.000 0.266 0.000 0.814 13 A HN 0.258 nan 8.150 nan 0.000 0.444 14 P HA -0.072 nan 4.420 nan 0.000 0.219 14 P C 1.656 178.848 177.300 -0.181 0.000 1.150 14 P CA 1.364 64.421 63.100 -0.072 0.000 0.814 14 P CB -0.113 31.588 31.700 0.001 0.000 0.787 15 V N -1.268 118.370 119.914 -0.461 0.000 2.488 15 V HA -0.168 3.960 4.120 0.014 0.000 0.246 15 V C 2.381 178.102 176.094 -0.623 0.000 1.046 15 V CA 1.340 63.213 62.300 -0.710 0.000 1.053 15 V CB -1.299 29.712 31.823 -1.354 0.000 0.679 15 V HN -0.119 nan 8.190 nan 0.000 0.458 16 Y N 0.923 120.877 120.300 -0.576 0.000 2.224 16 Y HA -0.037 4.521 4.550 0.014 0.000 0.289 16 Y C 2.626 178.538 175.900 0.020 0.000 1.146 16 Y CA 0.927 58.878 58.100 -0.248 0.000 1.182 16 Y CB -1.412 36.810 38.460 -0.396 0.000 0.983 16 Y HN 0.355 nan 8.280 nan 0.000 0.524 17 A N -0.292 122.598 122.820 0.116 0.000 1.968 17 A HA -0.161 4.167 4.320 0.014 0.000 0.217 17 A C 2.267 179.947 177.584 0.160 0.000 1.169 17 A CA 1.713 53.842 52.037 0.154 0.000 0.638 17 A CB -0.407 18.665 19.000 0.120 0.000 0.812 17 A HN 0.307 nan 8.150 nan 0.000 0.446 18 K N -0.863 119.598 120.400 0.102 0.000 1.984 18 K HA -0.136 4.192 4.320 0.014 0.000 0.209 18 K C 1.686 178.500 176.600 0.357 0.000 1.046 18 K CA 1.616 57.993 56.287 0.150 0.000 0.934 18 K CB -0.485 32.040 32.500 0.042 0.000 0.717 18 K HN 0.486 nan 8.250 nan 0.000 0.438 19 W N 0.995 122.458 121.300 0.271 0.000 2.321 19 W HA -0.133 4.535 4.660 0.013 0.000 0.306 19 W C 2.342 179.160 176.519 0.500 0.000 1.217 19 W CA 1.435 59.047 57.345 0.445 0.000 1.257 19 W CB -1.267 28.365 29.460 0.286 0.000 1.145 19 W HN 0.359 nan 8.180 nan 0.000 0.509 20 A N -0.016 123.191 122.820 0.646 0.000 1.858 20 A HA -0.261 4.068 4.320 0.014 0.000 0.216 20 A C 1.815 179.524 177.584 0.209 0.000 1.190 20 A CA 2.299 54.541 52.037 0.342 0.000 0.617 20 A CB -1.243 17.847 19.000 0.150 0.000 0.827 20 A HN 0.275 nan 8.150 nan 0.000 0.443 21 D N -1.026 119.498 120.400 0.206 0.000 2.116 21 D HA -0.151 4.497 4.640 0.014 0.000 0.193 21 D C 1.887 178.273 176.300 0.143 0.000 0.998 21 D CA 2.217 56.303 54.000 0.144 0.000 0.836 21 D CB -0.153 40.734 40.800 0.145 0.000 0.951 21 D HN 0.378 nan 8.370 nan 0.000 0.449 22 T N -1.255 113.447 114.554 0.247 0.000 2.867 22 T HA -0.162 4.197 4.350 0.014 0.000 0.268 22 T C 1.478 176.235 174.700 0.095 0.000 1.057 22 T CA 0.976 63.250 62.100 0.289 0.000 1.136 22 T CB -0.502 68.700 68.868 0.558 0.000 0.874 22 T HN 0.300 nan 8.240 nan 0.000 0.466 23 Y N 1.435 121.520 120.300 -0.359 0.000 2.373 23 Y HA 0.003 4.561 4.550 0.015 0.000 0.293 23 Y C 2.556 178.211 175.900 -0.409 0.000 1.129 23 Y CA 0.952 58.551 58.100 -0.836 0.000 1.226 23 Y CB -0.134 37.783 38.460 -0.905 0.000 1.000 23 Y HN 0.177 nan 8.280 nan 0.000 0.549 24 Q N 0.207 119.893 119.800 -0.191 0.000 2.096 24 Q HA -0.144 4.205 4.340 0.014 0.000 0.197 24 Q C 2.040 177.937 176.000 -0.171 0.000 0.964 24 Q CA 1.223 56.907 55.803 -0.199 0.000 0.838 24 Q CB -0.004 28.684 28.738 -0.084 0.000 0.906 24 Q HN 0.384 nan 8.270 nan 0.000 0.444 25 K N 0.440 120.786 120.400 -0.090 0.000 2.034 25 K HA -0.226 4.103 4.320 0.014 0.000 0.214 25 K C 1.929 178.477 176.600 -0.086 0.000 1.051 25 K CA 2.082 58.342 56.287 -0.046 0.000 0.931 25 K CB -0.078 32.434 32.500 0.020 0.000 0.715 25 K HN 0.370 nan 8.250 nan 0.000 0.446 26 E N -0.703 119.415 120.200 -0.136 0.000 2.158 26 E HA -0.095 4.264 4.350 0.014 0.000 0.191 26 E C 1.799 178.227 176.600 -0.287 0.000 0.982 26 E CA 1.562 57.862 56.400 -0.167 0.000 0.823 26 E CB 0.206 29.835 29.700 -0.117 0.000 0.766 26 E HN 0.492 nan 8.360 nan 0.000 0.468 27 T N -4.508 109.772 114.554 -0.457 0.000 2.954 27 T HA 0.303 4.662 4.350 0.014 0.000 0.252 27 T C 1.567 176.080 174.700 -0.311 0.000 0.983 27 T CA 0.435 62.252 62.100 -0.471 0.000 0.941 27 T CB 0.941 69.279 68.868 -0.883 0.000 1.141 27 T HN 0.214 nan 8.240 nan 0.000 0.500 28 G N 1.921 110.561 108.800 -0.266 0.000 2.162 28 G HA2 -0.234 3.735 3.960 0.014 0.000 0.260 28 G HA3 -0.234 3.735 3.960 0.014 0.000 0.260 28 G C -0.105 174.701 174.900 -0.156 0.000 0.976 28 G CA 0.018 45.019 45.100 -0.164 0.000 0.655 28 G HN 0.638 nan 8.290 nan 0.000 0.533 29 N N 0.927 119.491 118.700 -0.226 0.000 2.508 29 N HA 0.542 5.291 4.740 0.014 0.000 0.285 29 N C 0.057 175.516 175.510 -0.084 0.000 1.144 29 N CA 0.005 52.975 53.050 -0.133 0.000 0.978 29 N CB 0.907 39.335 38.487 -0.099 0.000 1.180 29 N HN 0.560 nan 8.380 nan 0.000 0.484 30 K N -0.115 120.251 120.400 -0.056 0.000 2.507 30 K HA 0.444 4.772 4.320 0.014 0.000 0.252 30 K C -1.260 175.276 176.600 -0.108 0.000 0.943 30 K CA -0.776 55.471 56.287 -0.067 0.000 0.808 30 K CB 1.665 34.138 32.500 -0.045 0.000 1.142 30 K HN 0.058 nan 8.250 nan 0.000 0.426 31 V N 3.012 122.805 119.914 -0.201 0.000 2.333 31 V HA 0.122 4.250 4.120 0.014 0.000 0.274 31 V C -0.082 175.981 176.094 -0.052 0.000 1.028 31 V CA -0.747 61.407 62.300 -0.243 0.000 0.851 31 V CB 0.832 32.215 31.823 -0.733 0.000 1.000 31 V HN 0.843 nan 8.190 nan 0.000 0.456 32 N N 3.801 122.513 118.700 0.020 0.000 2.524 32 N HA 0.355 5.104 4.740 0.014 0.000 0.283 32 N C -1.276 174.330 175.510 0.161 0.000 1.142 32 N CA -0.311 52.778 53.050 0.066 0.000 0.984 32 N CB 0.896 39.393 38.487 0.016 0.000 1.155 32 N HN 0.565 nan 8.380 nan 0.000 0.467 33 Y N 1.660 121.987 120.300 0.046 0.000 2.346 33 Y HA 0.330 4.888 4.550 0.014 0.000 0.332 33 Y C -1.188 174.745 175.900 0.056 0.000 0.985 33 Y CA -0.794 57.356 58.100 0.082 0.000 1.112 33 Y CB 1.499 40.092 38.460 0.222 0.000 1.170 33 Y HN 0.557 nan 8.280 nan 0.000 0.447 34 Q N 3.737 123.204 119.800 -0.555 0.000 2.390 34 Q HA 0.435 4.784 4.340 0.014 0.000 0.249 34 Q C 0.114 175.769 176.000 -0.575 0.000 0.996 34 Q CA -0.249 55.312 55.803 -0.405 0.000 0.899 34 Q CB 1.228 29.799 28.738 -0.278 0.000 1.216 34 Q HN 0.917 nan 8.270 nan 0.000 0.465 35 G N 3.722 112.359 108.800 -0.271 0.000 2.716 35 G HA2 0.261 4.229 3.960 0.014 0.000 0.296 35 G HA3 0.261 4.229 3.960 0.014 0.000 0.296 35 G C 0.575 175.441 174.900 -0.057 0.000 0.811 35 G CA -0.125 44.916 45.100 -0.099 0.000 1.758 35 G HN 0.859 nan 8.290 nan 0.000 0.512 36 I N 0.115 120.631 120.570 -0.090 0.000 4.187 36 I HA 0.563 4.742 4.170 0.014 0.000 0.326 36 I C 0.766 176.893 176.117 0.016 0.000 1.302 36 I CA 0.025 61.304 61.300 -0.035 0.000 1.196 36 I CB 0.442 38.405 38.000 -0.062 0.000 1.095 36 I HN 0.540 nan 8.210 nan 0.000 0.411 37 G N 0.975 109.804 108.800 0.049 0.000 2.592 37 G HA2 -0.139 3.830 3.960 0.014 0.000 0.685 37 G HA3 -0.139 3.830 3.960 0.014 0.000 0.685 37 G C 0.031 174.985 174.900 0.091 0.000 1.278 37 G CA -0.176 44.974 45.100 0.082 0.000 0.822 37 G HN 0.005 nan 8.290 nan 0.000 0.652 38 S N 0.235 116.005 115.700 0.118 0.000 2.387 38 S HA -0.167 4.312 4.470 0.014 0.000 0.230 38 S C 2.723 177.374 174.600 0.084 0.000 1.035 38 S CA 2.259 60.533 58.200 0.123 0.000 1.014 38 S CB -0.256 63.028 63.200 0.138 0.000 0.836 38 S HN 0.915 nan 8.310 nan 0.000 0.466 39 S N 1.313 117.049 115.700 0.061 0.000 2.343 39 S HA -0.081 4.398 4.470 0.014 0.000 0.219 39 S C 2.242 176.862 174.600 0.033 0.000 1.033 39 S CA 1.223 59.447 58.200 0.040 0.000 1.014 39 S CB -1.068 62.150 63.200 0.031 0.000 0.915 39 S HN 0.656 nan 8.310 nan 0.000 0.435 40 G N 1.023 109.839 108.800 0.027 0.000 2.470 40 G HA2 0.035 4.003 3.960 0.014 0.000 0.220 40 G HA3 0.035 4.003 3.960 0.014 0.000 0.220 40 G C 1.324 176.229 174.900 0.009 0.000 1.121 40 G CA 0.865 45.971 45.100 0.011 0.000 0.766 40 G HN 0.557 nan 8.290 nan 0.000 0.553 41 G N 0.711 109.529 108.800 0.031 0.000 2.433 41 G HA2 -0.172 3.796 3.960 0.014 0.000 0.216 41 G HA3 -0.172 3.796 3.960 0.014 0.000 0.216 41 G C 1.751 176.678 174.900 0.045 0.000 1.186 41 G CA 1.332 46.459 45.100 0.045 0.000 0.779 41 G HN 0.299 nan 8.290 nan 0.000 0.543 42 V N 1.043 120.986 119.914 0.048 0.000 2.358 42 V HA -0.107 4.021 4.120 0.014 0.000 0.246 42 V C 2.615 178.726 176.094 0.028 0.000 1.047 42 V CA 2.176 64.497 62.300 0.035 0.000 1.035 42 V CB -0.422 31.418 31.823 0.029 0.000 0.658 42 V HN 0.400 nan 8.190 nan 0.000 0.452 43 K N 0.017 120.432 120.400 0.025 0.000 2.097 43 K HA -0.184 4.145 4.320 0.014 0.000 0.206 43 K C 2.233 178.849 176.600 0.026 0.000 1.049 43 K CA 1.483 57.784 56.287 0.023 0.000 0.933 43 K CB -0.203 32.307 32.500 0.017 0.000 0.717 43 K HN 0.390 nan 8.250 nan 0.000 0.442 44 Q N -0.086 119.725 119.800 0.019 0.000 2.083 44 Q HA -0.083 4.266 4.340 0.014 0.000 0.198 44 Q C 2.160 178.189 176.000 0.048 0.000 0.969 44 Q CA 1.120 56.932 55.803 0.015 0.000 0.838 44 Q CB -0.245 28.482 28.738 -0.019 0.000 0.900 44 Q HN 0.341 nan 8.270 nan 0.000 0.436 45 I N 1.043 121.645 120.570 0.054 0.000 2.202 45 I HA -0.206 3.973 4.170 0.014 0.000 0.242 45 I C 2.070 178.290 176.117 0.172 0.000 1.091 45 I CA 1.075 62.435 61.300 0.100 0.000 1.368 45 I CB -0.336 37.690 38.000 0.043 0.000 1.058 45 I HN 0.084 nan 8.210 nan 0.000 0.410 46 I N 0.533 121.158 120.570 0.093 0.000 2.361 46 I HA -0.268 3.910 4.170 0.014 0.000 0.251 46 I C 2.376 178.586 176.117 0.154 0.000 1.133 46 I CA 1.262 62.639 61.300 0.129 0.000 1.413 46 I CB -0.578 37.463 38.000 0.068 0.000 1.073 46 I HN 0.279 nan 8.210 nan 0.000 0.424 47 A N 0.086 122.968 122.820 0.103 0.000 2.168 47 A HA -0.171 4.158 4.320 0.014 0.000 0.215 47 A C 1.258 178.886 177.584 0.073 0.000 1.152 47 A CA 1.020 53.100 52.037 0.071 0.000 0.716 47 A CB -0.464 18.562 19.000 0.042 0.000 0.794 47 A HN 0.605 nan 8.150 nan 0.000 0.465 48 N N -1.660 117.116 118.700 0.127 0.000 2.776 48 N HA -0.153 4.595 4.740 0.014 0.000 0.249 48 N C 0.715 176.253 175.510 0.046 0.000 1.111 48 N CA 1.547 54.653 53.050 0.093 0.000 0.711 48 N CB -1.790 36.689 38.487 -0.012 0.000 1.065 48 N HN 0.621 nan 8.380 nan 0.000 0.556 49 T N -3.727 110.853 114.554 0.044 0.000 3.107 49 T HA 0.401 4.760 4.350 0.014 0.000 0.249 49 T C 0.882 175.581 174.700 -0.001 0.000 1.096 49 T CA 0.600 62.708 62.100 0.013 0.000 1.012 49 T CB 0.043 68.913 68.868 0.003 0.000 0.977 49 T HN 0.410 nan 8.240 nan 0.000 0.527 50 V N -2.453 117.468 119.914 0.012 0.000 3.206 50 V HA 0.588 4.717 4.120 0.014 0.000 0.305 50 V C -0.428 175.688 176.094 0.037 0.000 1.257 50 V CA -1.050 61.235 62.300 -0.026 0.000 1.057 50 V CB 1.726 33.481 31.823 -0.113 0.000 1.075 50 V HN -0.090 nan 8.190 nan 0.000 0.443 51 D N 0.755 121.178 120.400 0.038 0.000 2.194 51 D HA 0.204 4.853 4.640 0.014 0.000 0.204 51 D C 0.146 176.647 176.300 0.336 0.000 0.964 51 D CA 2.329 56.441 54.000 0.186 0.000 0.846 51 D CB -0.028 40.925 40.800 0.255 0.000 0.962 51 D HN 0.673 nan 8.370 nan 0.000 0.490 52 F N -2.104 117.938 119.950 0.153 0.000 2.645 52 F HA 0.749 5.284 4.527 0.013 0.000 0.310 52 F C -0.128 175.756 175.800 0.141 0.000 1.102 52 F CA -1.543 56.550 58.000 0.155 0.000 0.952 52 F CB 1.043 40.158 39.000 0.193 0.000 1.326 52 F HN -0.178 nan 8.300 nan 0.000 0.456 53 G N -0.062 108.896 108.800 0.263 0.000 2.568 53 G HA2 0.833 4.802 3.960 0.014 0.000 0.313 53 G HA3 0.833 4.802 3.960 0.014 0.000 0.313 53 G C -1.986 173.095 174.900 0.302 0.000 1.227 53 G CA -0.792 44.406 45.100 0.163 0.000 0.979 53 G HN 1.291 nan 8.290 nan 0.000 0.486 54 A N -0.332 122.662 122.820 0.290 0.000 2.427 54 A HA 0.828 5.157 4.320 0.014 0.000 0.298 54 A C -0.449 177.307 177.584 0.287 0.000 1.036 54 A CA -0.155 52.097 52.037 0.359 0.000 0.701 54 A CB 1.767 21.138 19.000 0.618 0.000 1.250 54 A HN 1.840 nan 8.150 nan 0.000 0.412 55 S N 1.082 116.947 115.700 0.274 0.000 2.541 55 S HA 0.537 5.015 4.470 0.014 0.000 0.271 55 S C -0.520 174.273 174.600 0.321 0.000 1.133 55 S CA -0.453 57.897 58.200 0.249 0.000 0.876 55 S CB 1.516 64.821 63.200 0.176 0.000 1.105 55 S HN 0.506 nan 8.310 nan 0.000 0.470 56 D N 2.291 122.863 120.400 0.287 0.000 2.106 56 D HA 0.189 4.837 4.640 0.014 0.000 0.203 56 D C 1.057 177.585 176.300 0.380 0.000 0.977 56 D CA 1.434 55.610 54.000 0.292 0.000 0.844 56 D CB -0.585 40.322 40.800 0.178 0.000 1.002 56 D HN 0.771 nan 8.370 nan 0.000 0.461 57 A N 2.432 125.432 122.820 0.301 0.000 2.409 57 A HA 0.370 4.698 4.320 0.014 0.000 0.267 57 A C -2.222 175.427 177.584 0.108 0.000 1.127 57 A CA -1.013 51.199 52.037 0.291 0.000 0.795 57 A CB 0.103 19.295 19.000 0.321 0.000 1.061 57 A HN 0.002 nan 8.150 nan 0.000 0.502 58 P HA 0.259 nan 4.420 nan 0.000 0.275 58 P C -0.747 176.413 177.300 -0.233 0.000 1.227 58 P CA -0.243 62.535 63.100 -0.535 0.000 0.781 58 P CB 0.737 31.905 31.700 -0.886 0.000 0.906 59 L N 2.352 123.451 121.223 -0.206 0.000 2.436 59 L HA 0.182 4.530 4.340 0.014 0.000 0.265 59 L C 1.370 178.187 176.870 -0.089 0.000 1.168 59 L CA 0.387 55.167 54.840 -0.100 0.000 0.815 59 L CB 0.149 42.171 42.059 -0.063 0.000 1.109 59 L HN 0.466 nan 8.230 nan 0.000 0.462 60 S N 0.061 115.733 115.700 -0.046 0.000 2.585 60 S HA 0.086 4.565 4.470 0.014 0.000 0.273 60 S C 0.737 175.333 174.600 -0.006 0.000 1.339 60 S CA -0.637 57.547 58.200 -0.026 0.000 1.028 60 S CB 0.622 63.812 63.200 -0.016 0.000 0.906 60 S HN 0.620 nan 8.310 nan 0.000 0.528 61 D N 1.535 121.939 120.400 0.007 0.000 2.149 61 D HA -0.113 4.536 4.640 0.014 0.000 0.198 61 D C 1.688 178.009 176.300 0.034 0.000 0.990 61 D CA 1.575 55.594 54.000 0.032 0.000 0.839 61 D CB -0.164 40.657 40.800 0.036 0.000 0.948 61 D HN 0.732 nan 8.370 nan 0.000 0.460 62 E N 0.813 121.025 120.200 0.021 0.000 2.023 62 E HA -0.133 4.225 4.350 0.014 0.000 0.196 62 E C 1.969 178.583 176.600 0.024 0.000 1.003 62 E CA 0.900 57.312 56.400 0.021 0.000 0.809 62 E CB -0.102 29.605 29.700 0.012 0.000 0.755 62 E HN 0.110 nan 8.360 nan 0.000 0.449 63 K N 0.305 120.715 120.400 0.016 0.000 2.211 63 K HA -0.093 4.235 4.320 0.014 0.000 0.203 63 K C 2.015 178.630 176.600 0.025 0.000 1.050 63 K CA 0.661 56.957 56.287 0.016 0.000 0.945 63 K CB -0.078 32.424 32.500 0.004 0.000 0.732 63 K HN 0.132 nan 8.250 nan 0.000 0.451 64 L N 0.189 121.431 121.223 0.032 0.000 2.005 64 L HA -0.147 4.201 4.340 0.014 0.000 0.207 64 L C 2.565 179.479 176.870 0.072 0.000 1.072 64 L CA 1.272 56.143 54.840 0.052 0.000 0.744 64 L CB -0.561 41.542 42.059 0.074 0.000 0.895 64 L HN 0.184 nan 8.230 nan 0.000 0.433 65 A N -0.503 122.360 122.820 0.072 0.000 1.978 65 A HA -0.251 4.078 4.320 0.014 0.000 0.220 65 A C 2.169 179.791 177.584 0.064 0.000 1.170 65 A CA 1.624 53.705 52.037 0.074 0.000 0.636 65 A CB -0.397 18.641 19.000 0.063 0.000 0.810 65 A HN 0.534 nan 8.150 nan 0.000 0.448 66 Q N -1.211 118.620 119.800 0.053 0.000 2.096 66 Q HA -0.103 4.245 4.340 0.014 0.000 0.197 66 Q C 1.689 177.725 176.000 0.059 0.000 0.964 66 Q CA 1.432 57.264 55.803 0.048 0.000 0.838 66 Q CB -0.059 28.701 28.738 0.036 0.000 0.906 66 Q HN 0.657 nan 8.270 nan 0.000 0.444 67 E N -0.478 119.759 120.200 0.061 0.000 2.442 67 E HA 0.085 4.443 4.350 0.014 0.000 0.195 67 E C 0.282 176.951 176.600 0.115 0.000 1.030 67 E CA 0.521 56.967 56.400 0.077 0.000 0.869 67 E CB 0.657 30.386 29.700 0.048 0.000 0.857 67 E HN 0.435 nan 8.360 nan 0.000 0.505 68 G N 0.710 109.575 108.800 0.107 0.000 2.303 68 G HA2 -0.191 3.777 3.960 0.014 0.000 0.260 68 G HA3 -0.191 3.777 3.960 0.014 0.000 0.260 68 G C -0.493 174.494 174.900 0.145 0.000 1.106 68 G CA -0.145 45.040 45.100 0.142 0.000 0.900 68 G HN 0.022 nan 8.290 nan 0.000 0.495 69 L N -1.115 120.173 121.223 0.108 0.000 2.235 69 L HA 0.996 5.344 4.340 0.014 0.000 0.260 69 L C -0.096 176.937 176.870 0.271 0.000 1.025 69 L CA -2.068 52.842 54.840 0.118 0.000 0.836 69 L CB 1.465 43.529 42.059 0.008 0.000 1.395 69 L HN 0.271 nan 8.230 nan 0.000 0.443 70 F N 0.037 120.067 119.950 0.134 0.000 2.596 70 F HA 0.570 5.104 4.527 0.012 0.000 0.311 70 F C -0.927 175.041 175.800 0.280 0.000 1.116 70 F CA -0.386 57.749 58.000 0.224 0.000 0.957 70 F CB 1.605 40.759 39.000 0.256 0.000 1.250 70 F HN 0.510 nan 8.300 nan 0.000 0.444 71 Q N 5.149 124.738 119.800 -0.352 0.000 2.266 71 Q HA 0.663 5.011 4.340 0.014 0.000 0.261 71 Q C -1.690 174.080 176.000 -0.384 0.000 0.985 71 Q CA -0.946 54.726 55.803 -0.218 0.000 0.873 71 Q CB 2.830 31.511 28.738 -0.095 0.000 1.306 71 Q HN 0.556 nan 8.270 nan 0.000 0.447 72 F N -0.954 118.826 119.950 -0.284 0.000 2.588 72 F HA 0.627 5.161 4.527 0.013 0.000 0.314 72 F C -3.000 172.662 175.800 -0.230 0.000 1.134 72 F CA -3.061 54.682 58.000 -0.428 0.000 0.961 72 F CB 1.120 39.946 39.000 -0.289 0.000 1.239 72 F HN 0.254 nan 8.300 nan 0.000 0.448 73 P HA 0.271 nan 4.420 nan 0.000 0.284 73 P C -0.162 177.039 177.300 -0.166 0.000 1.253 73 P CA -0.163 62.655 63.100 -0.470 0.000 0.800 73 P CB 2.324 33.699 31.700 -0.542 0.000 0.961 74 T N 0.042 114.559 114.554 -0.062 0.000 3.182 74 T HA 0.214 4.573 4.350 0.014 0.000 0.244 74 T C 0.938 175.761 174.700 0.205 0.000 0.981 74 T CA 0.411 62.665 62.100 0.258 0.000 1.182 74 T CB -0.519 68.621 68.868 0.454 0.000 1.043 74 T HN 0.353 nan 8.240 nan 0.000 0.424 75 V N -0.454 119.527 119.914 0.113 0.000 3.046 75 V HA 0.777 4.905 4.120 0.014 0.000 0.316 75 V C -1.009 175.148 176.094 0.105 0.000 1.104 75 V CA -1.640 60.700 62.300 0.067 0.000 1.006 75 V CB 1.836 33.580 31.823 -0.131 0.000 1.058 75 V HN 0.446 nan 8.190 nan 0.000 0.440 76 I N 1.593 122.262 120.570 0.165 0.000 2.465 76 I HA 0.747 4.926 4.170 0.014 0.000 0.291 76 I C 0.670 176.937 176.117 0.249 0.000 1.014 76 I CA -0.326 61.084 61.300 0.182 0.000 1.093 76 I CB 1.789 39.875 38.000 0.143 0.000 1.267 76 I HN 0.968 nan 8.210 nan 0.000 0.431 77 G N 3.203 112.114 108.800 0.185 0.000 2.667 77 G HA2 0.836 4.804 3.960 0.014 0.000 0.310 77 G HA3 0.836 4.804 3.960 0.014 0.000 0.310 77 G C -0.836 173.751 174.900 -0.522 0.000 1.259 77 G CA -0.920 44.224 45.100 0.073 0.000 1.019 77 G HN 0.804 nan 8.290 nan 0.000 0.496 78 G N -1.808 106.578 108.800 -0.689 0.000 2.746 78 G HA2 0.547 4.516 3.960 0.014 0.000 0.297 78 G HA3 0.547 4.516 3.960 0.014 0.000 0.297 78 G C -1.656 173.048 174.900 -0.328 0.000 1.426 78 G CA -0.350 44.171 45.100 -0.965 0.000 0.989 78 G HN 0.857 nan 8.290 nan 0.000 0.520 79 V N 1.698 121.585 119.914 -0.045 0.000 2.417 79 V HA 0.701 4.829 4.120 0.014 0.000 0.291 79 V C 0.584 176.870 176.094 0.321 0.000 1.024 79 V CA -0.742 61.621 62.300 0.105 0.000 0.861 79 V CB 0.976 32.852 31.823 0.088 0.000 0.985 79 V HN 1.010 nan 8.190 nan 0.000 0.436 80 V N 3.610 123.664 119.914 0.234 0.000 2.994 80 V HA 0.660 4.788 4.120 0.014 0.000 0.318 80 V C -0.681 175.557 176.094 0.239 0.000 1.085 80 V CA -0.956 61.517 62.300 0.290 0.000 0.998 80 V CB 2.162 34.045 31.823 0.100 0.000 1.063 80 V HN 0.529 nan 8.190 nan 0.000 0.447 81 L N 2.991 124.387 121.223 0.289 0.000 2.262 81 L HA 0.626 4.975 4.340 0.014 0.000 0.288 81 L C 0.620 177.629 176.870 0.232 0.000 1.035 81 L CA -0.176 54.811 54.840 0.245 0.000 0.820 81 L CB 0.442 42.682 42.059 0.302 0.000 1.204 81 L HN 1.020 nan 8.230 nan 0.000 0.424 82 A N 4.995 127.913 122.820 0.162 0.000 2.347 82 A HA 0.563 4.892 4.320 0.014 0.000 0.287 82 A C 0.110 177.770 177.584 0.127 0.000 1.199 82 A CA -0.372 51.742 52.037 0.128 0.000 0.851 82 A CB 0.340 19.385 19.000 0.074 0.000 1.118 82 A HN 0.554 nan 8.150 nan 0.000 0.525 83 V N 0.862 120.834 119.914 0.096 0.000 2.815 83 V HA 0.678 4.807 4.120 0.014 0.000 0.314 83 V C -0.309 175.779 176.094 -0.009 0.000 1.064 83 V CA -1.134 61.205 62.300 0.065 0.000 0.952 83 V CB 2.124 33.935 31.823 -0.019 0.000 1.020 83 V HN 0.732 nan 8.190 nan 0.000 0.439 84 N N 2.890 121.587 118.700 -0.005 0.000 2.776 84 N HA 0.490 5.239 4.740 0.014 0.000 0.245 84 N C -1.362 174.080 175.510 -0.114 0.000 1.121 84 N CA -0.271 52.759 53.050 -0.034 0.000 0.852 84 N CB 0.620 39.124 38.487 0.028 0.000 1.142 84 N HN 0.855 nan 8.380 nan 0.000 0.514 85 I N 3.647 124.075 120.570 -0.237 0.000 2.389 85 I HA 0.338 4.516 4.170 0.014 0.000 0.288 85 I C -1.925 174.072 176.117 -0.199 0.000 0.999 85 I CA -2.152 58.935 61.300 -0.355 0.000 1.129 85 I CB 2.366 39.977 38.000 -0.650 0.000 1.288 85 I HN 0.179 nan 8.210 nan 0.000 0.444 86 P HA 0.017 nan 4.420 nan 0.000 0.258 86 P C 0.743 177.994 177.300 -0.081 0.000 1.187 86 P CA 0.922 63.977 63.100 -0.076 0.000 0.767 86 P CB 0.747 32.423 31.700 -0.039 0.000 0.770 87 G N 3.423 112.180 108.800 -0.071 0.000 2.527 87 G HA2 -0.230 3.739 3.960 0.014 0.000 0.218 87 G HA3 -0.230 3.739 3.960 0.014 0.000 0.218 87 G C 0.078 174.931 174.900 -0.077 0.000 1.177 87 G CA -0.413 44.649 45.100 -0.064 0.000 0.695 87 G HN 0.522 nan 8.290 nan 0.000 0.517 88 L N 2.274 123.433 121.223 -0.106 0.000 2.601 88 L HA 0.180 4.528 4.340 0.014 0.000 0.277 88 L C 0.440 177.246 176.870 -0.105 0.000 1.219 88 L CA 0.736 55.508 54.840 -0.113 0.000 0.915 88 L CB 0.479 42.438 42.059 -0.166 0.000 1.160 88 L HN 0.346 nan 8.230 nan 0.000 0.494 89 K N 2.790 123.137 120.400 -0.089 0.000 2.143 89 K HA 0.186 4.515 4.320 0.014 0.000 0.272 89 K C 0.162 176.693 176.600 -0.114 0.000 1.001 89 K CA -0.551 55.679 56.287 -0.095 0.000 0.915 89 K CB 1.152 33.607 32.500 -0.075 0.000 1.047 89 K HN 0.481 nan 8.250 nan 0.000 0.458 90 S N 0.580 116.181 115.700 -0.165 0.000 2.599 90 S HA 0.134 4.612 4.470 0.014 0.000 0.303 90 S C 1.275 175.751 174.600 -0.206 0.000 1.267 90 S CA 1.560 59.604 58.200 -0.260 0.000 1.055 90 S CB -0.534 62.407 63.200 -0.432 0.000 0.790 90 S HN 0.880 nan 8.310 nan 0.000 0.500 91 G N 3.289 112.023 108.800 -0.111 0.000 2.184 91 G HA2 -0.297 3.671 3.960 0.014 0.000 0.264 91 G HA3 -0.297 3.671 3.960 0.014 0.000 0.264 91 G C 0.608 175.562 174.900 0.091 0.000 0.975 91 G CA 0.820 45.989 45.100 0.116 0.000 0.642 91 G HN 0.778 nan 8.290 nan 0.000 0.536 92 E N -0.942 119.275 120.200 0.029 0.000 2.042 92 E HA 0.164 4.522 4.350 0.014 0.000 0.189 92 E C 1.285 177.912 176.600 0.045 0.000 0.974 92 E CA 0.069 56.483 56.400 0.023 0.000 0.806 92 E CB 0.000 29.690 29.700 -0.017 0.000 0.769 92 E HN 0.438 nan 8.360 nan 0.000 0.451 93 L N 1.716 122.962 121.223 0.039 0.000 2.426 93 L HA 0.135 4.484 4.340 0.014 0.000 0.271 93 L C -0.947 175.994 176.870 0.119 0.000 1.169 93 L CA 0.066 54.943 54.840 0.060 0.000 0.836 93 L CB 1.455 43.526 42.059 0.019 0.000 1.112 93 L HN -0.171 nan 8.230 nan 0.000 0.465 94 V N 6.491 126.477 119.914 0.120 0.000 2.448 94 V HA 0.440 4.569 4.120 0.014 0.000 0.295 94 V C 0.383 176.561 176.094 0.139 0.000 1.025 94 V CA -0.652 61.727 62.300 0.132 0.000 0.859 94 V CB 1.328 33.213 31.823 0.102 0.000 0.988 94 V HN 0.719 nan 8.190 nan 0.000 0.431 95 L N 2.366 123.679 121.223 0.150 0.000 2.578 95 L HA 0.717 5.065 4.340 0.014 0.000 0.259 95 L C -0.445 176.486 176.870 0.102 0.000 1.082 95 L CA -0.515 54.415 54.840 0.151 0.000 0.843 95 L CB 1.829 44.008 42.059 0.199 0.000 1.535 95 L HN 0.603 nan 8.230 nan 0.000 0.510 96 D N -1.891 118.567 120.400 0.096 0.000 2.566 96 D HA 0.400 5.048 4.640 0.014 0.000 0.254 96 D C 0.387 176.723 176.300 0.061 0.000 1.090 96 D CA -0.074 53.962 54.000 0.059 0.000 1.034 96 D CB 2.074 42.899 40.800 0.043 0.000 1.434 96 D HN 0.495 nan 8.370 nan 0.000 0.509 97 G N -0.027 108.777 108.800 0.006 0.000 2.441 97 G HA2 -0.111 3.858 3.960 0.014 0.000 0.212 97 G HA3 -0.111 3.858 3.960 0.014 0.000 0.212 97 G C 1.322 176.135 174.900 -0.144 0.000 1.164 97 G CA 0.304 45.349 45.100 -0.091 0.000 0.811 97 G HN 0.251 nan 8.290 nan 0.000 0.535 98 K N 0.784 121.126 120.400 -0.096 0.000 2.025 98 K HA -0.034 4.295 4.320 0.014 0.000 0.207 98 K C 2.582 179.165 176.600 -0.027 0.000 1.049 98 K CA 1.507 57.750 56.287 -0.072 0.000 0.933 98 K CB -0.890 31.582 32.500 -0.046 0.000 0.714 98 K HN 0.234 nan 8.250 nan 0.000 0.438 99 T N 2.304 116.860 114.554 0.003 0.000 2.759 99 T HA -0.169 4.190 4.350 0.014 0.000 0.269 99 T C 1.705 176.439 174.700 0.056 0.000 1.042 99 T CA 1.263 63.384 62.100 0.035 0.000 1.140 99 T CB -0.180 68.722 68.868 0.058 0.000 0.864 99 T HN 0.116 nan 8.240 nan 0.000 0.455 100 L N 1.468 122.730 121.223 0.065 0.000 2.109 100 L HA 0.238 4.587 4.340 0.014 0.000 0.207 100 L C 2.514 179.429 176.870 0.075 0.000 1.086 100 L CA 1.796 56.708 54.840 0.120 0.000 0.760 100 L CB -1.220 40.922 42.059 0.138 0.000 0.910 100 L HN 0.258 nan 8.230 nan 0.000 0.437 101 G N -1.187 107.573 108.800 -0.068 0.000 2.422 101 G HA2 -0.243 3.726 3.960 0.014 0.000 0.218 101 G HA3 -0.243 3.726 3.960 0.014 0.000 0.218 101 G C 1.232 176.191 174.900 0.099 0.000 1.140 101 G CA 0.761 45.790 45.100 -0.119 0.000 0.775 101 G HN 0.399 nan 8.290 nan 0.000 0.545 102 D N 0.364 120.811 120.400 0.078 0.000 2.219 102 D HA -0.007 4.641 4.640 0.014 0.000 0.205 102 D C 2.501 178.848 176.300 0.078 0.000 0.970 102 D CA 0.271 54.321 54.000 0.082 0.000 0.851 102 D CB 0.014 40.838 40.800 0.040 0.000 0.943 102 D HN 0.363 nan 8.370 nan 0.000 0.488 103 I N -0.546 120.076 120.570 0.086 0.000 2.333 103 I HA -0.235 3.944 4.170 0.014 0.000 0.246 103 I C 1.751 177.886 176.117 0.030 0.000 1.106 103 I CA 0.758 62.066 61.300 0.014 0.000 1.411 103 I CB -0.162 37.849 38.000 0.019 0.000 1.082 103 I HN -0.020 nan 8.210 nan 0.000 0.420 104 Y N 0.709 121.079 120.300 0.118 0.000 2.509 104 Y HA -0.013 4.545 4.550 0.014 0.000 0.293 104 Y C 2.118 178.248 175.900 0.383 0.000 1.133 104 Y CA 0.963 59.216 58.100 0.256 0.000 1.283 104 Y CB -0.035 38.560 38.460 0.225 0.000 1.001 104 Y HN 0.092 nan 8.280 nan 0.000 0.555 105 L N -1.877 119.570 121.223 0.375 0.000 2.567 105 L HA 0.228 4.577 4.340 0.014 0.000 0.225 105 L C 1.768 178.722 176.870 0.141 0.000 1.119 105 L CA 0.698 55.718 54.840 0.302 0.000 0.871 105 L CB -0.170 42.050 42.059 0.268 0.000 1.036 105 L HN 0.306 nan 8.230 nan 0.000 0.459 106 G N 0.263 109.110 108.800 0.079 0.000 2.159 106 G HA2 -0.309 3.659 3.960 0.014 0.000 0.256 106 G HA3 -0.309 3.659 3.960 0.014 0.000 0.256 106 G C 1.019 175.920 174.900 0.002 0.000 0.977 106 G CA 0.472 45.579 45.100 0.012 0.000 0.652 106 G HN 0.343 nan 8.290 nan 0.000 0.531 107 K N -0.540 119.872 120.400 0.021 0.000 2.288 107 K HA 0.213 4.542 4.320 0.014 0.000 0.201 107 K C 0.998 177.588 176.600 -0.016 0.000 1.048 107 K CA 0.679 56.971 56.287 0.009 0.000 0.956 107 K CB 0.226 32.741 32.500 0.024 0.000 0.746 107 K HN 0.496 nan 8.250 nan 0.000 0.461 108 I N 1.260 121.807 120.570 -0.039 0.000 2.362 108 I HA 0.098 4.276 4.170 0.014 0.000 0.289 108 I C 0.626 176.661 176.117 -0.138 0.000 0.994 108 I CA -0.250 61.002 61.300 -0.080 0.000 1.158 108 I CB 1.686 39.633 38.000 -0.090 0.000 1.315 108 I HN -0.030 nan 8.210 nan 0.000 0.451 109 K N 4.073 124.397 120.400 -0.127 0.000 2.399 109 K HA 0.234 4.562 4.320 0.014 0.000 0.196 109 K C 0.036 176.529 176.600 -0.178 0.000 1.117 109 K CA 0.279 56.480 56.287 -0.144 0.000 0.965 109 K CB 0.617 33.068 32.500 -0.081 0.000 0.983 109 K HN 0.407 nan 8.250 nan 0.000 0.531 110 K N -0.332 119.986 120.400 -0.138 0.000 2.270 110 K HA 0.169 4.497 4.320 0.014 0.000 0.255 110 K C -0.384 176.187 176.600 -0.048 0.000 0.936 110 K CA -0.613 55.626 56.287 -0.080 0.000 0.809 110 K CB 1.314 33.819 32.500 0.008 0.000 1.131 110 K HN -0.001 nan 8.250 nan 0.000 0.427 111 W N 1.699 123.013 121.300 0.025 0.000 2.363 111 W HA -0.183 4.485 4.660 0.014 0.000 0.296 111 W C 1.585 178.122 176.519 0.029 0.000 1.212 111 W CA 1.082 58.445 57.345 0.031 0.000 1.260 111 W CB 0.168 29.647 29.460 0.030 0.000 1.131 111 W HN 0.696 nan 8.180 nan 0.000 0.530 112 D N 0.061 120.607 120.400 0.242 0.000 2.332 112 D HA -0.120 4.528 4.640 0.014 0.000 0.244 112 D C 0.131 176.492 176.300 0.102 0.000 1.136 112 D CA 0.491 54.581 54.000 0.149 0.000 0.884 112 D CB -0.943 39.922 40.800 0.108 0.000 0.906 112 D HN 0.140 nan 8.370 nan 0.000 0.520 113 D N 1.203 121.659 120.400 0.093 0.000 2.458 113 D HA -0.090 4.558 4.640 0.014 0.000 0.243 113 D C 0.998 177.334 176.300 0.060 0.000 1.146 113 D CA -0.073 53.958 54.000 0.051 0.000 0.877 113 D CB 1.404 42.213 40.800 0.015 0.000 1.176 113 D HN -0.126 nan 8.370 nan 0.000 0.461 114 E N 3.406 123.632 120.200 0.044 0.000 2.113 114 E HA -0.273 4.085 4.350 0.014 0.000 0.210 114 E C 1.855 178.482 176.600 0.046 0.000 1.040 114 E CA 2.376 58.801 56.400 0.042 0.000 0.847 114 E CB -0.463 29.255 29.700 0.029 0.000 0.755 114 E HN 0.634 nan 8.360 nan 0.000 0.459 115 A N -0.129 122.715 122.820 0.040 0.000 1.986 115 A HA -0.210 4.118 4.320 0.014 0.000 0.220 115 A C 2.337 179.959 177.584 0.064 0.000 1.171 115 A CA 1.863 53.925 52.037 0.043 0.000 0.640 115 A CB -0.689 18.329 19.000 0.031 0.000 0.811 115 A HN 0.372 nan 8.150 nan 0.000 0.451 116 I N -0.980 119.642 120.570 0.086 0.000 2.584 116 I HA -0.094 4.085 4.170 0.014 0.000 0.255 116 I C 2.805 178.991 176.117 0.114 0.000 1.145 116 I CA 0.711 62.087 61.300 0.127 0.000 1.462 116 I CB -0.222 37.900 38.000 0.204 0.000 1.102 116 I HN 0.309 nan 8.210 nan 0.000 0.433 117 A N 1.903 124.780 122.820 0.095 0.000 1.972 117 A HA -0.218 4.111 4.320 0.014 0.000 0.219 117 A C 2.122 179.743 177.584 0.060 0.000 1.169 117 A CA 1.840 53.924 52.037 0.077 0.000 0.635 117 A CB -0.381 18.659 19.000 0.067 0.000 0.810 117 A HN 0.438 nan 8.150 nan 0.000 0.446 118 K N 0.121 120.553 120.400 0.054 0.000 2.432 118 K HA 0.176 4.505 4.320 0.014 0.000 0.196 118 K C 1.088 177.715 176.600 0.045 0.000 1.038 118 K CA 0.957 57.270 56.287 0.043 0.000 0.986 118 K CB -0.599 31.922 32.500 0.035 0.000 0.782 118 K HN 0.426 nan 8.250 nan 0.000 0.485 119 L N 0.337 121.594 121.223 0.057 0.000 2.529 119 L HA 0.172 4.520 4.340 0.014 0.000 0.223 119 L C -0.085 176.823 176.870 0.062 0.000 1.113 119 L CA 0.111 54.988 54.840 0.060 0.000 0.861 119 L CB -0.034 42.070 42.059 0.074 0.000 1.012 119 L HN 0.255 nan 8.230 nan 0.000 0.461 120 N N -0.274 118.463 118.700 0.062 0.000 2.727 120 N HA 0.182 4.930 4.740 0.014 0.000 0.252 120 N C -2.156 173.380 175.510 0.045 0.000 1.283 120 N CA -0.807 52.276 53.050 0.055 0.000 0.782 120 N CB 1.710 40.235 38.487 0.064 0.000 1.199 120 N HN -0.168 nan 8.380 nan 0.000 0.520 121 P HA -0.126 nan 4.420 nan 0.000 0.212 121 P C 1.187 178.502 177.300 0.026 0.000 1.178 121 P CA 1.333 64.451 63.100 0.030 0.000 0.915 121 P CB 0.171 31.887 31.700 0.027 0.000 0.788 122 G N -0.783 108.031 108.800 0.023 0.000 3.574 122 G HA2 0.356 4.324 3.960 0.014 0.000 0.262 122 G HA3 0.356 4.324 3.960 0.014 0.000 0.262 122 G C -0.577 174.333 174.900 0.016 0.000 1.231 122 G CA 0.052 45.162 45.100 0.018 0.000 1.608 122 G HN 0.048 nan 8.290 nan 0.000 0.628 123 L N -0.001 121.234 121.223 0.020 0.000 2.356 123 L HA 0.440 4.788 4.340 0.014 0.000 0.277 123 L C -0.026 176.855 176.870 0.019 0.000 0.996 123 L CA -1.093 53.757 54.840 0.017 0.000 0.822 123 L CB 2.300 44.371 42.059 0.021 0.000 1.256 123 L HN -0.061 nan 8.230 nan 0.000 0.413 124 K N 3.255 123.660 120.400 0.010 0.000 2.110 124 K HA 0.306 4.635 4.320 0.014 0.000 0.260 124 K C -0.789 175.820 176.600 0.015 0.000 1.126 124 K CA -0.181 56.113 56.287 0.012 0.000 1.005 124 K CB -0.421 32.082 32.500 0.004 0.000 1.336 124 K HN 0.303 nan 8.250 nan 0.000 0.369 125 L N 5.707 126.951 121.223 0.035 0.000 2.319 125 L HA 0.335 4.684 4.340 0.014 0.000 0.280 125 L C -2.022 174.889 176.870 0.068 0.000 1.099 125 L CA -2.162 52.712 54.840 0.056 0.000 0.828 125 L CB 0.480 42.595 42.059 0.095 0.000 1.150 125 L HN 0.488 nan 8.230 nan 0.000 0.442 126 P HA 0.158 nan 4.420 nan 0.000 0.274 126 P C -0.510 176.866 177.300 0.127 0.000 1.231 126 P CA -0.318 62.831 63.100 0.082 0.000 0.790 126 P CB 0.587 32.324 31.700 0.061 0.000 0.951 127 S N 1.150 116.907 115.700 0.095 0.000 3.965 127 S HA 0.144 4.623 4.470 0.014 0.000 0.195 127 S C 0.031 174.695 174.600 0.106 0.000 1.449 127 S CA -0.067 58.188 58.200 0.093 0.000 0.965 127 S CB -0.991 62.245 63.200 0.060 0.000 1.459 127 S HN 0.348 nan 8.310 nan 0.000 0.476 128 Q N 2.092 121.996 119.800 0.173 0.000 2.306 128 Q HA 0.354 4.703 4.340 0.014 0.000 0.265 128 Q C -0.465 175.649 176.000 0.190 0.000 1.022 128 Q CA -0.512 55.410 55.803 0.198 0.000 0.853 128 Q CB 0.772 29.669 28.738 0.265 0.000 1.327 128 Q HN 0.392 nan 8.270 nan 0.000 0.449 129 N N 3.510 122.276 118.700 0.109 0.000 2.514 129 N HA 0.238 4.987 4.740 0.014 0.000 0.277 129 N C -0.463 175.038 175.510 -0.015 0.000 1.126 129 N CA -0.162 52.896 53.050 0.013 0.000 0.978 129 N CB 0.773 39.263 38.487 0.005 0.000 1.106 129 N HN 0.555 nan 8.380 nan 0.000 0.461 130 I N 1.757 122.194 120.570 -0.221 0.000 2.496 130 I HA 0.157 4.336 4.170 0.014 0.000 0.285 130 I C 0.397 176.418 176.117 -0.160 0.000 1.080 130 I CA -0.145 60.946 61.300 -0.348 0.000 1.404 130 I CB 0.883 38.463 38.000 -0.701 0.000 1.403 130 I HN 0.458 nan 8.210 nan 0.000 0.539 131 A N 6.936 129.717 122.820 -0.066 0.000 2.291 131 A HA 0.673 5.001 4.320 0.014 0.000 0.311 131 A C -0.594 176.918 177.584 -0.120 0.000 1.224 131 A CA -0.505 51.486 52.037 -0.077 0.000 0.821 131 A CB 0.900 19.888 19.000 -0.020 0.000 1.172 131 A HN 0.443 nan 8.150 nan 0.000 0.494 132 V N 2.643 122.430 119.914 -0.211 0.000 2.567 132 V HA 0.485 4.614 4.120 0.014 0.000 0.289 132 V C -0.211 175.715 176.094 -0.281 0.000 1.049 132 V CA -0.334 61.774 62.300 -0.319 0.000 0.969 132 V CB 1.558 33.074 31.823 -0.512 0.000 0.995 132 V HN 0.607 nan 8.190 nan 0.000 0.471 133 V N 5.549 125.319 119.914 -0.240 0.000 2.419 133 V HA 0.508 4.636 4.120 0.014 0.000 0.287 133 V C -0.102 175.854 176.094 -0.230 0.000 1.017 133 V CA -0.874 61.272 62.300 -0.257 0.000 0.844 133 V CB 1.495 33.193 31.823 -0.208 0.000 1.011 133 V HN 1.059 nan 8.190 nan 0.000 0.429 134 R N 3.048 123.349 120.500 -0.331 0.000 2.719 134 R HA 0.826 5.175 4.340 0.014 0.000 0.233 134 R C -0.158 175.835 176.300 -0.512 0.000 1.257 134 R CA -1.062 54.753 56.100 -0.475 0.000 1.109 134 R CB 0.546 30.161 30.300 -1.142 0.000 1.447 134 R HN 0.464 nan 8.270 nan 0.000 0.537 135 R N -0.222 120.038 120.500 -0.400 0.000 2.308 135 R HA 0.428 4.776 4.340 0.014 0.000 0.305 135 R C 0.332 176.594 176.300 -0.063 0.000 1.053 135 R CA 0.598 56.609 56.100 -0.148 0.000 0.957 135 R CB 0.959 31.330 30.300 0.117 0.000 1.022 135 R HN 0.842 nan 8.270 nan 0.000 0.461 136 A N 3.770 126.574 122.820 -0.027 0.000 1.832 136 A HA -0.039 4.290 4.320 0.014 0.000 0.214 136 A C 0.119 177.766 177.584 0.106 0.000 1.204 136 A CA 1.370 53.427 52.037 0.033 0.000 0.606 136 A CB -0.744 18.278 19.000 0.037 0.000 0.849 136 A HN 0.870 nan 8.150 nan 0.000 0.445 137 D N 0.269 120.727 120.400 0.097 0.000 2.345 137 D HA 0.370 5.019 4.640 0.014 0.000 0.247 137 D C 0.465 176.857 176.300 0.154 0.000 1.108 137 D CA 0.147 54.215 54.000 0.113 0.000 0.894 137 D CB 0.626 41.476 40.800 0.084 0.000 1.203 137 D HN 0.248 nan 8.370 nan 0.000 0.430 138 G N 0.618 109.507 108.800 0.148 0.000 2.202 138 G HA2 0.351 4.319 3.960 0.014 0.000 0.251 138 G HA3 0.351 4.319 3.960 0.014 0.000 0.251 138 G C -0.168 174.823 174.900 0.151 0.000 1.219 138 G CA -0.070 45.125 45.100 0.160 0.000 0.943 138 G HN 0.509 nan 8.290 nan 0.000 0.465 139 S N 0.591 116.407 115.700 0.194 0.000 2.570 139 S HA 0.599 5.078 4.470 0.014 0.000 0.270 139 S C 1.311 176.043 174.600 0.220 0.000 1.149 139 S CA 0.239 58.547 58.200 0.179 0.000 0.837 139 S CB 1.288 64.583 63.200 0.159 0.000 1.124 139 S HN 0.946 nan 8.310 nan 0.000 0.465 140 G N 1.340 110.251 108.800 0.186 0.000 2.470 140 G HA2 -0.119 3.849 3.960 0.014 0.000 0.220 140 G HA3 -0.119 3.849 3.960 0.014 0.000 0.220 140 G C 0.709 175.706 174.900 0.162 0.000 1.121 140 G CA 0.881 46.111 45.100 0.217 0.000 0.766 140 G HN 0.740 nan 8.290 nan 0.000 0.553 141 D N 0.574 121.053 120.400 0.132 0.000 2.149 141 D HA -0.024 4.624 4.640 0.014 0.000 0.201 141 D C 2.774 179.202 176.300 0.213 0.000 0.972 141 D CA 0.901 54.978 54.000 0.128 0.000 0.835 141 D CB -0.050 40.840 40.800 0.150 0.000 0.966 141 D HN 0.253 nan 8.370 nan 0.000 0.476 142 S N 0.533 116.435 115.700 0.338 0.000 2.371 142 S HA -0.107 4.371 4.470 0.014 0.000 0.224 142 S C 1.655 176.451 174.600 0.326 0.000 1.029 142 S CA 0.194 58.639 58.200 0.410 0.000 0.978 142 S CB -0.279 63.289 63.200 0.613 0.000 0.833 142 S HN 0.213 nan 8.310 nan 0.000 0.466 143 F N 2.946 122.975 119.950 0.132 0.000 2.126 143 F HA -0.102 4.434 4.527 0.015 0.000 0.299 143 F C 2.135 177.963 175.800 0.047 0.000 1.096 143 F CA 0.772 58.816 58.000 0.072 0.000 1.255 143 F CB -0.945 38.087 39.000 0.055 0.000 0.997 143 F HN -0.010 nan 8.300 nan 0.000 0.479 144 V N -0.152 119.657 119.914 -0.175 0.000 2.427 144 V HA -0.267 3.861 4.120 0.014 0.000 0.248 144 V C 2.263 178.283 176.094 -0.122 0.000 1.051 144 V CA 1.931 64.069 62.300 -0.270 0.000 1.048 144 V CB -0.903 30.820 31.823 -0.167 0.000 0.666 144 V HN 0.408 nan 8.190 nan 0.000 0.456 145 F N 1.759 121.565 119.950 -0.239 0.000 2.187 145 F HA -0.139 4.397 4.527 0.014 0.000 0.295 145 F C 2.670 178.320 175.800 -0.252 0.000 1.091 145 F CA 1.928 59.737 58.000 -0.317 0.000 1.308 145 F CB -0.686 37.899 39.000 -0.692 0.000 1.030 145 F HN 0.295 nan 8.300 nan 0.000 0.487 146 T N -2.707 111.745 114.554 -0.170 0.000 2.867 146 T HA -0.136 4.223 4.350 0.014 0.000 0.268 146 T C 2.221 176.836 174.700 -0.142 0.000 1.057 146 T CA 1.398 63.416 62.100 -0.136 0.000 1.136 146 T CB -0.876 68.121 68.868 0.214 0.000 0.874 146 T HN 0.207 nan 8.240 nan 0.000 0.466 147 S N 0.766 116.382 115.700 -0.139 0.000 2.359 147 S HA -0.091 4.388 4.470 0.014 0.000 0.224 147 S C 1.582 176.062 174.600 -0.200 0.000 1.035 147 S CA 1.351 59.455 58.200 -0.160 0.000 1.018 147 S CB -0.685 62.344 63.200 -0.285 0.000 0.876 147 S HN 0.651 nan 8.310 nan 0.000 0.448 148 Y N 2.268 122.347 120.300 -0.368 0.000 2.070 148 Y HA -0.158 4.400 4.550 0.014 0.000 0.280 148 Y C 1.942 177.565 175.900 -0.462 0.000 1.148 148 Y CA 1.470 59.327 58.100 -0.405 0.000 1.125 148 Y CB -0.698 37.483 38.460 -0.466 0.000 0.975 148 Y HN 0.160 nan 8.280 nan 0.000 0.492 149 L N -0.320 120.403 121.223 -0.832 0.000 2.083 149 L HA -0.213 4.135 4.340 0.014 0.000 0.209 149 L C 2.745 179.250 176.870 -0.609 0.000 1.083 149 L CA 1.106 55.361 54.840 -0.974 0.000 0.752 149 L CB -1.040 40.139 42.059 -1.466 0.000 0.899 149 L HN 0.348 nan 8.230 nan 0.000 0.433 150 A N 0.059 122.674 122.820 -0.342 0.000 1.972 150 A HA -0.211 4.118 4.320 0.014 0.000 0.219 150 A C 2.330 179.825 177.584 -0.149 0.000 1.169 150 A CA 1.630 53.632 52.037 -0.058 0.000 0.635 150 A CB -0.269 18.753 19.000 0.036 0.000 0.810 150 A HN 0.360 nan 8.150 nan 0.000 0.446 151 K N -0.540 119.701 120.400 -0.266 0.000 2.098 151 K HA -0.020 4.309 4.320 0.014 0.000 0.203 151 K C 1.823 178.254 176.600 -0.281 0.000 1.051 151 K CA 1.378 57.518 56.287 -0.245 0.000 0.957 151 K CB -0.176 32.169 32.500 -0.257 0.000 0.738 151 K HN 0.496 nan 8.250 nan 0.000 0.447 152 V N -1.386 118.265 119.914 -0.439 0.000 3.235 152 V HA 0.077 4.206 4.120 0.014 0.000 0.259 152 V C 0.510 176.446 176.094 -0.262 0.000 1.133 152 V CA 0.299 62.365 62.300 -0.390 0.000 1.128 152 V CB -0.290 31.179 31.823 -0.590 0.000 0.757 152 V HN 0.171 nan 8.190 nan 0.000 0.469 153 N N 0.940 119.500 118.700 -0.233 0.000 2.443 153 N HA 0.184 4.932 4.740 0.014 0.000 0.269 153 N C 0.466 175.951 175.510 -0.041 0.000 0.985 153 N CA -0.358 52.623 53.050 -0.115 0.000 0.921 153 N CB 1.957 40.386 38.487 -0.096 0.000 1.195 153 N HN 0.186 nan 8.380 nan 0.000 0.492 154 E N 1.979 122.161 120.200 -0.030 0.000 2.110 154 E HA -0.204 4.154 4.350 0.014 0.000 0.193 154 E C 1.005 177.613 176.600 0.013 0.000 0.988 154 E CA 1.135 57.526 56.400 -0.015 0.000 0.804 154 E CB 0.320 30.007 29.700 -0.021 0.000 0.745 154 E HN 0.740 nan 8.360 nan 0.000 0.458 155 E N 0.020 120.243 120.200 0.038 0.000 2.046 155 E HA -0.144 4.214 4.350 0.014 0.000 0.190 155 E C 1.908 178.559 176.600 0.084 0.000 0.982 155 E CA 0.526 56.956 56.400 0.050 0.000 0.800 155 E CB -0.181 29.553 29.700 0.058 0.000 0.756 155 E HN 0.320 nan 8.360 nan 0.000 0.449 156 W N 2.520 123.778 121.300 -0.069 0.000 2.338 156 W HA -0.238 4.430 4.660 0.014 0.000 0.304 156 W C 1.991 178.451 176.519 -0.098 0.000 1.212 156 W CA 1.753 59.050 57.345 -0.079 0.000 1.264 156 W CB -0.241 29.156 29.460 -0.105 0.000 1.142 156 W HN 0.037 nan 8.180 nan 0.000 0.512 157 K N 0.421 120.922 120.400 0.169 0.000 2.103 157 K HA -0.215 4.114 4.320 0.014 0.000 0.207 157 K C 1.437 178.003 176.600 -0.057 0.000 1.048 157 K CA 1.721 58.038 56.287 0.050 0.000 0.930 157 K CB -0.480 32.036 32.500 0.028 0.000 0.716 157 K HN 0.086 nan 8.250 nan 0.000 0.444 158 N N 0.561 119.227 118.700 -0.057 0.000 2.422 158 N HA -0.035 4.713 4.740 0.014 0.000 0.181 158 N C 0.419 175.858 175.510 -0.117 0.000 1.080 158 N CA 0.782 53.786 53.050 -0.077 0.000 0.893 158 N CB 0.158 38.616 38.487 -0.049 0.000 0.973 158 N HN 0.333 nan 8.380 nan 0.000 0.456 159 N N -1.083 117.511 118.700 -0.176 0.000 2.297 159 N HA 0.019 4.768 4.740 0.014 0.000 0.208 159 N C 1.303 176.615 175.510 -0.331 0.000 1.176 159 N CA 0.019 52.943 53.050 -0.209 0.000 0.882 159 N CB 1.097 39.485 38.487 -0.165 0.000 1.134 159 N HN 0.042 nan 8.380 nan 0.000 0.489 160 V N -2.245 117.346 119.914 -0.537 0.000 3.229 160 V HA 0.582 4.710 4.120 0.014 0.000 0.239 160 V C 0.989 176.708 176.094 -0.626 0.000 1.390 160 V CA 0.962 62.830 62.300 -0.719 0.000 1.231 160 V CB -0.061 31.035 31.823 -1.211 0.000 1.025 160 V HN 0.267 nan 8.190 nan 0.000 0.461 161 G N 1.157 109.604 108.800 -0.588 0.000 2.569 161 G HA2 -0.154 3.814 3.960 0.014 0.000 0.259 161 G HA3 -0.154 3.814 3.960 0.014 0.000 0.259 161 G C 0.176 175.047 174.900 -0.048 0.000 1.263 161 G CA 0.769 45.731 45.100 -0.229 0.000 0.928 161 G HN 1.827 nan 8.290 nan 0.000 0.572 162 T N -1.219 113.343 114.554 0.014 0.000 2.907 162 T HA 0.899 5.257 4.350 0.014 0.000 0.292 162 T C 0.198 174.954 174.700 0.094 0.000 1.043 162 T CA 0.981 63.153 62.100 0.120 0.000 1.003 162 T CB 1.469 70.459 68.868 0.202 0.000 1.084 162 T HN 2.753 nan 8.240 nan 0.000 0.483 163 G N 1.060 109.970 108.800 0.183 0.000 2.320 163 G HA2 0.328 4.296 3.960 0.014 0.000 0.297 163 G HA3 0.328 4.296 3.960 0.014 0.000 0.297 163 G C 0.342 175.308 174.900 0.110 0.000 1.344 163 G CA 0.044 45.157 45.100 0.022 0.000 0.851 163 G HN 0.646 nan 8.290 nan 0.000 0.567 164 S N -0.543 115.159 115.700 0.003 0.000 2.481 164 S HA 0.206 4.684 4.470 0.014 0.000 0.231 164 S C 0.936 175.640 174.600 0.174 0.000 0.996 164 S CA 1.615 59.891 58.200 0.126 0.000 0.942 164 S CB -0.206 63.026 63.200 0.054 0.000 0.768 164 S HN 1.363 nan 8.310 nan 0.000 0.520 165 T N -0.145 114.466 114.554 0.094 0.000 3.071 165 T HA 0.636 4.994 4.350 0.014 0.000 0.311 165 T C -0.556 174.098 174.700 -0.077 0.000 1.042 165 T CA -0.899 61.270 62.100 0.115 0.000 1.028 165 T CB 1.519 70.451 68.868 0.108 0.000 1.068 165 T HN 0.038 nan 8.240 nan 0.000 0.451 166 V N -0.624 119.096 119.914 -0.323 0.000 3.164 166 V HA 0.760 4.888 4.120 0.014 0.000 0.313 166 V C -0.615 175.162 176.094 -0.528 0.000 1.188 166 V CA -1.379 60.605 62.300 -0.526 0.000 1.058 166 V CB 1.896 33.273 31.823 -0.743 0.000 1.110 166 V HN 0.723 nan 8.190 nan 0.000 0.453 167 K N 1.866 122.015 120.400 -0.419 0.000 2.142 167 K HA 0.251 4.579 4.320 0.014 0.000 0.250 167 K C -1.206 175.273 176.600 -0.202 0.000 1.148 167 K CA 0.136 56.291 56.287 -0.220 0.000 1.040 167 K CB -0.068 32.323 32.500 -0.182 0.000 1.569 167 K HN 0.728 nan 8.250 nan 0.000 0.361 168 W N 3.586 124.893 121.300 0.012 0.000 2.308 168 W HA 0.089 4.757 4.660 0.014 0.000 0.324 168 W C -1.010 175.528 176.519 0.031 0.000 1.387 168 W CA -1.542 55.847 57.345 0.074 0.000 1.250 168 W CB -0.014 29.553 29.460 0.178 0.000 1.257 168 W HN 0.489 nan 8.180 nan 0.000 0.554 169 P HA -0.088 nan 4.420 nan 0.000 0.216 169 P C -0.113 177.271 177.300 0.140 0.000 1.153 169 P CA 1.484 64.665 63.100 0.136 0.000 0.844 169 P CB 0.223 31.996 31.700 0.122 0.000 0.787 170 I N -6.616 114.062 120.570 0.180 0.000 3.279 170 I HA 0.762 4.941 4.170 0.014 0.000 0.315 170 I C -0.380 175.749 176.117 0.020 0.000 1.187 170 I CA -1.202 60.140 61.300 0.070 0.000 0.953 170 I CB 1.420 39.424 38.000 0.007 0.000 1.279 170 I HN 0.043 nan 8.210 nan 0.000 0.465 171 G N 1.449 110.203 108.800 -0.078 0.000 2.719 171 G HA2 -0.038 3.930 3.960 0.014 0.000 0.686 171 G HA3 -0.038 3.930 3.960 0.014 0.000 0.686 171 G C -0.941 173.841 174.900 -0.197 0.000 1.201 171 G CA -0.906 44.092 45.100 -0.169 0.000 0.768 171 G HN 0.780 nan 8.290 nan 0.000 0.629 172 L N 0.819 121.869 121.223 -0.288 0.000 2.473 172 L HA 0.538 4.887 4.340 0.014 0.000 0.268 172 L C 1.460 178.119 176.870 -0.352 0.000 1.215 172 L CA 0.389 55.006 54.840 -0.373 0.000 0.823 172 L CB 0.552 42.189 42.059 -0.703 0.000 1.099 172 L HN 0.970 nan 8.230 nan 0.000 0.483 173 G N 0.333 108.974 108.800 -0.265 0.000 2.487 173 G HA2 0.578 4.547 3.960 0.014 0.000 0.314 173 G HA3 0.578 4.547 3.960 0.014 0.000 0.314 173 G C -0.447 174.410 174.900 -0.073 0.000 1.267 173 G CA -0.359 44.624 45.100 -0.194 0.000 0.937 173 G HN 0.778 nan 8.290 nan 0.000 0.481 174 G N 0.940 109.717 108.800 -0.038 0.000 2.400 174 G HA2 0.530 4.498 3.960 0.014 0.000 0.333 174 G HA3 0.530 4.498 3.960 0.014 0.000 0.333 174 G C -0.456 174.474 174.900 0.050 0.000 1.143 174 G CA -0.804 44.379 45.100 0.139 0.000 0.914 174 G HN 0.626 nan 8.290 nan 0.000 0.480 175 K N 1.522 121.963 120.400 0.069 0.000 2.312 175 K HA 0.499 4.828 4.320 0.014 0.000 0.287 175 K C 0.866 177.480 176.600 0.024 0.000 1.062 175 K CA 0.714 57.026 56.287 0.042 0.000 0.934 175 K CB 0.085 32.613 32.500 0.047 0.000 1.027 175 K HN 1.219 nan 8.250 nan 0.000 0.478 176 G N 3.346 112.152 108.800 0.010 0.000 2.916 176 G HA2 -0.283 3.685 3.960 0.014 0.000 0.533 176 G HA3 -0.283 3.685 3.960 0.014 0.000 0.533 176 G C 0.297 175.163 174.900 -0.056 0.000 1.516 176 G CA -0.242 44.852 45.100 -0.010 0.000 0.944 176 G HN 0.852 nan 8.290 nan 0.000 0.555 177 N N 0.324 118.954 118.700 -0.116 0.000 2.513 177 N HA -0.098 4.651 4.740 0.014 0.000 0.187 177 N C 1.490 176.998 175.510 -0.003 0.000 1.056 177 N CA 1.412 54.370 53.050 -0.154 0.000 0.907 177 N CB -0.043 38.196 38.487 -0.413 0.000 0.954 177 N HN 0.619 nan 8.380 nan 0.000 0.445 178 D N 0.639 121.066 120.400 0.045 0.000 2.077 178 D HA -0.087 4.562 4.640 0.014 0.000 0.196 178 D C 2.032 178.339 176.300 0.013 0.000 0.986 178 D CA 1.127 55.159 54.000 0.053 0.000 0.829 178 D CB -0.338 40.492 40.800 0.050 0.000 0.983 178 D HN 0.244 nan 8.370 nan 0.000 0.453 179 G N 1.326 110.134 108.800 0.013 0.000 2.446 179 G HA2 -0.228 3.741 3.960 0.014 0.000 0.217 179 G HA3 -0.228 3.741 3.960 0.014 0.000 0.217 179 G C 1.811 176.783 174.900 0.120 0.000 1.168 179 G CA 0.482 45.608 45.100 0.043 0.000 0.771 179 G HN 0.188 nan 8.290 nan 0.000 0.551 180 I N 1.399 121.990 120.570 0.034 0.000 2.072 180 I HA -0.169 4.009 4.170 0.014 0.000 0.235 180 I C 3.340 179.486 176.117 0.047 0.000 1.058 180 I CA 1.257 62.557 61.300 0.001 0.000 1.320 180 I CB -0.419 37.468 38.000 -0.188 0.000 1.047 180 I HN 0.234 nan 8.210 nan 0.000 0.397 181 A N 0.703 123.529 122.820 0.011 0.000 1.903 181 A HA -0.303 4.025 4.320 0.014 0.000 0.219 181 A C 2.523 180.126 177.584 0.032 0.000 1.191 181 A CA 2.500 54.552 52.037 0.025 0.000 0.638 181 A CB -1.266 17.750 19.000 0.027 0.000 0.823 181 A HN 0.502 nan 8.150 nan 0.000 0.451 182 A N -1.263 121.558 122.820 0.003 0.000 1.884 182 A HA -0.142 4.186 4.320 0.014 0.000 0.219 182 A C 2.000 179.559 177.584 -0.043 0.000 1.197 182 A CA 1.937 53.938 52.037 -0.059 0.000 0.637 182 A CB -0.887 18.027 19.000 -0.144 0.000 0.827 182 A HN 0.499 nan 8.150 nan 0.000 0.450 183 F N -0.165 119.767 119.950 -0.030 0.000 2.134 183 F HA -0.144 4.392 4.527 0.014 0.000 0.299 183 F C 2.497 178.286 175.800 -0.017 0.000 1.097 183 F CA 1.562 59.545 58.000 -0.027 0.000 1.264 183 F CB -0.552 38.423 39.000 -0.041 0.000 1.001 183 F HN 0.032 nan 8.300 nan 0.000 0.479 184 V N -0.490 119.539 119.914 0.192 0.000 2.407 184 V HA -0.311 3.817 4.120 0.014 0.000 0.248 184 V C 2.133 178.273 176.094 0.077 0.000 1.055 184 V CA 1.889 64.256 62.300 0.112 0.000 1.049 184 V CB -0.799 31.069 31.823 0.076 0.000 0.662 184 V HN 0.361 nan 8.190 nan 0.000 0.455 185 Q N -0.161 119.670 119.800 0.051 0.000 2.049 185 Q HA -0.136 4.212 4.340 0.014 0.000 0.198 185 Q C 2.380 178.396 176.000 0.027 0.000 0.971 185 Q CA 1.329 57.145 55.803 0.021 0.000 0.833 185 Q CB -0.200 28.537 28.738 -0.002 0.000 0.896 185 Q HN 0.528 nan 8.270 nan 0.000 0.434 186 R N -0.177 120.344 120.500 0.035 0.000 2.328 186 R HA -0.004 4.345 4.340 0.014 0.000 0.207 186 R C -0.298 176.046 176.300 0.074 0.000 1.056 186 R CA 0.394 56.517 56.100 0.038 0.000 1.016 186 R CB 0.056 30.359 30.300 0.005 0.000 0.872 186 R HN 0.023 nan 8.270 nan 0.000 0.471 187 L N 0.251 121.530 121.223 0.093 0.000 2.441 187 L HA 0.450 4.799 4.340 0.014 0.000 0.270 187 L C -2.819 174.100 176.870 0.083 0.000 0.973 187 L CA -2.672 52.223 54.840 0.092 0.000 0.842 187 L CB 1.976 44.105 42.059 0.117 0.000 1.239 187 L HN -0.265 nan 8.230 nan 0.000 0.406 188 P HA 0.386 nan 4.420 nan 0.000 0.267 188 P C 0.576 177.949 177.300 0.122 0.000 1.205 188 P CA 0.898 64.040 63.100 0.069 0.000 0.765 188 P CB 0.968 32.698 31.700 0.050 0.000 0.828 189 G N 2.022 110.926 108.800 0.173 0.000 2.194 189 G HA2 -0.163 3.806 3.960 0.014 0.000 0.236 189 G HA3 -0.163 3.806 3.960 0.014 0.000 0.236 189 G C 0.445 175.635 174.900 0.485 0.000 0.987 189 G CA -0.048 45.299 45.100 0.412 0.000 0.635 189 G HN 0.825 nan 8.290 nan 0.000 0.520 190 A N -0.165 122.811 122.820 0.259 0.000 2.386 190 A HA 0.745 5.073 4.320 0.014 0.000 0.248 190 A C 0.105 177.848 177.584 0.264 0.000 1.082 190 A CA 0.745 52.901 52.037 0.200 0.000 0.789 190 A CB 0.637 19.706 19.000 0.116 0.000 1.025 190 A HN 1.576 nan 8.150 nan 0.000 0.490 191 I N 0.636 121.326 120.570 0.201 0.000 2.610 191 I HA 0.651 4.830 4.170 0.014 0.000 0.289 191 I C -0.220 175.989 176.117 0.153 0.000 1.163 191 I CA -0.113 61.332 61.300 0.242 0.000 1.044 191 I CB 1.935 40.170 38.000 0.391 0.000 1.251 191 I HN 0.800 nan 8.210 nan 0.000 0.424 192 G N 6.106 114.978 108.800 0.121 0.000 2.740 192 G HA2 0.434 4.402 3.960 0.014 0.000 0.296 192 G HA3 0.434 4.402 3.960 0.014 0.000 0.296 192 G C -1.499 173.345 174.900 -0.094 0.000 1.439 192 G CA -0.589 44.508 45.100 -0.006 0.000 1.066 192 G HN 0.672 nan 8.290 nan 0.000 0.527 193 Y N 0.929 121.097 120.300 -0.220 0.000 2.497 193 Y HA 0.666 5.225 4.550 0.014 0.000 0.334 193 Y C -0.047 175.719 175.900 -0.224 0.000 1.199 193 Y CA -1.257 56.614 58.100 -0.382 0.000 1.425 193 Y CB 1.143 38.949 38.460 -1.090 0.000 1.291 193 Y HN 0.471 nan 8.280 nan 0.000 0.562 194 V N 3.004 122.884 119.914 -0.058 0.000 3.120 194 V HA 0.255 4.384 4.120 0.014 0.000 0.303 194 V C -0.766 175.323 176.094 -0.008 0.000 1.238 194 V CA -1.158 61.092 62.300 -0.084 0.000 1.008 194 V CB 2.186 33.971 31.823 -0.064 0.000 1.064 194 V HN 0.969 nan 8.190 nan 0.000 0.434 195 E N 2.643 122.795 120.200 -0.080 0.000 2.437 195 E HA -0.052 4.307 4.350 0.014 0.000 0.263 195 E C -0.102 176.573 176.600 0.124 0.000 1.030 195 E CA 0.588 56.981 56.400 -0.012 0.000 0.934 195 E CB 0.839 30.486 29.700 -0.088 0.000 0.943 195 E HN 0.747 nan 8.360 nan 0.000 0.444 196 Y N 2.677 122.969 120.300 -0.014 0.000 2.242 196 Y HA -0.194 4.364 4.550 0.014 0.000 0.291 196 Y C 2.060 178.004 175.900 0.074 0.000 1.137 196 Y CA 1.797 59.907 58.100 0.016 0.000 1.181 196 Y CB -0.140 38.338 38.460 0.029 0.000 0.989 196 Y HN 0.654 nan 8.280 nan 0.000 0.527 197 A N -0.112 122.834 122.820 0.209 0.000 1.845 197 A HA -0.205 4.123 4.320 0.014 0.000 0.215 197 A C 1.950 179.556 177.584 0.036 0.000 1.195 197 A CA 1.926 53.999 52.037 0.060 0.000 0.616 197 A CB -1.499 17.514 19.000 0.022 0.000 0.832 197 A HN 0.578 nan 8.150 nan 0.000 0.443 198 Y N 0.041 120.299 120.300 -0.070 0.000 2.165 198 Y HA -0.131 4.427 4.550 0.014 0.000 0.286 198 Y C 2.994 178.846 175.900 -0.080 0.000 1.155 198 Y CA 0.488 58.551 58.100 -0.061 0.000 1.164 198 Y CB -1.194 37.248 38.460 -0.029 0.000 0.978 198 Y HN 0.327 nan 8.280 nan 0.000 0.513 199 A N 0.158 123.038 122.820 0.100 0.000 1.917 199 A HA -0.234 4.094 4.320 0.014 0.000 0.219 199 A C 2.358 179.901 177.584 -0.069 0.000 1.182 199 A CA 1.913 53.963 52.037 0.022 0.000 0.633 199 A CB -0.574 18.459 19.000 0.055 0.000 0.819 199 A HN 0.349 nan 8.150 nan 0.000 0.448 200 K N -0.461 119.825 120.400 -0.191 0.000 1.973 200 K HA -0.157 4.171 4.320 0.014 0.000 0.212 200 K C 2.005 178.515 176.600 -0.151 0.000 1.047 200 K CA 1.587 57.732 56.287 -0.236 0.000 0.937 200 K CB -0.282 31.966 32.500 -0.419 0.000 0.721 200 K HN 0.732 nan 8.250 nan 0.000 0.440 201 Q N 0.685 120.400 119.800 -0.141 0.000 2.387 201 Q HA -0.024 4.324 4.340 0.014 0.000 0.211 201 Q C -0.022 175.921 176.000 -0.096 0.000 0.952 201 Q CA 0.804 56.539 55.803 -0.114 0.000 0.957 201 Q CB -0.175 28.495 28.738 -0.114 0.000 1.002 201 Q HN 0.329 nan 8.270 nan 0.000 0.502 202 N N 0.994 119.643 118.700 -0.084 0.000 2.241 202 N HA 0.073 4.821 4.740 0.014 0.000 0.238 202 N C -0.819 174.657 175.510 -0.056 0.000 1.244 202 N CA -0.169 52.844 53.050 -0.062 0.000 0.880 202 N CB 0.322 38.784 38.487 -0.041 0.000 1.179 202 N HN 0.262 nan 8.380 nan 0.000 0.513 203 N N 1.334 119.990 118.700 -0.074 0.000 2.702 203 N HA -0.174 4.575 4.740 0.014 0.000 0.255 203 N C -0.838 174.625 175.510 -0.079 0.000 0.983 203 N CA 0.400 53.399 53.050 -0.085 0.000 0.768 203 N CB -0.510 37.928 38.487 -0.082 0.000 0.918 203 N HN 0.298 nan 8.380 nan 0.000 0.540 204 L N 0.491 121.680 121.223 -0.057 0.000 2.397 204 L HA 0.454 4.803 4.340 0.014 0.000 0.271 204 L C 1.020 177.847 176.870 -0.072 0.000 1.148 204 L CA -0.022 54.799 54.840 -0.032 0.000 0.825 204 L CB 0.587 42.657 42.059 0.018 0.000 1.117 204 L HN 0.311 nan 8.230 nan 0.000 0.456 205 A N 4.727 127.499 122.820 -0.079 0.000 2.331 205 A HA 0.512 4.840 4.320 0.014 0.000 0.283 205 A C -0.686 176.884 177.584 -0.024 0.000 1.142 205 A CA -0.335 51.611 52.037 -0.152 0.000 0.812 205 A CB 0.318 19.240 19.000 -0.130 0.000 1.074 205 A HN 0.605 nan 8.150 nan 0.000 0.497 206 Y N 0.189 120.494 120.300 0.007 0.000 2.686 206 Y HA 0.854 5.413 4.550 0.014 0.000 0.330 206 Y C 0.324 176.272 175.900 0.080 0.000 1.082 206 Y CA -0.970 57.163 58.100 0.055 0.000 1.158 206 Y CB 0.358 38.852 38.460 0.055 0.000 1.333 206 Y HN 0.710 nan 8.280 nan 0.000 0.519 207 T N -1.646 113.192 114.554 0.474 0.000 2.940 207 T HA 0.600 4.959 4.350 0.014 0.000 0.288 207 T C -0.831 174.127 174.700 0.430 0.000 1.045 207 T CA -1.152 61.172 62.100 0.372 0.000 1.018 207 T CB 1.817 70.860 68.868 0.291 0.000 1.151 207 T HN 0.661 nan 8.240 nan 0.000 0.529 208 K N 0.374 120.979 120.400 0.343 0.000 2.106 208 K HA 0.716 5.045 4.320 0.014 0.000 0.246 208 K C -0.783 175.991 176.600 0.289 0.000 0.987 208 K CA -0.866 55.637 56.287 0.360 0.000 0.904 208 K CB 1.119 33.763 32.500 0.239 0.000 1.071 208 K HN 0.473 nan 8.250 nan 0.000 0.453 209 L N 1.534 122.870 121.223 0.188 0.000 2.393 209 L HA 0.404 4.752 4.340 0.014 0.000 0.260 209 L C -0.743 176.100 176.870 -0.045 0.000 1.002 209 L CA -1.193 53.627 54.840 -0.032 0.000 0.818 209 L CB 1.882 43.690 42.059 -0.419 0.000 1.369 209 L HN 0.423 nan 8.230 nan 0.000 0.412 210 I N 1.544 122.098 120.570 -0.026 0.000 2.452 210 I HA 0.064 4.242 4.170 0.014 0.000 0.287 210 I C 0.843 176.929 176.117 -0.052 0.000 1.079 210 I CA 0.601 61.894 61.300 -0.012 0.000 1.387 210 I CB 1.202 39.209 38.000 0.011 0.000 1.404 210 I HN 0.573 nan 8.210 nan 0.000 0.522 211 S N 4.714 120.388 115.700 -0.043 0.000 2.576 211 S HA 0.206 4.684 4.470 0.014 0.000 0.272 211 S C 1.481 176.063 174.600 -0.030 0.000 1.352 211 S CA 0.152 58.322 58.200 -0.050 0.000 1.021 211 S CB 0.971 64.162 63.200 -0.016 0.000 0.887 211 S HN 0.728 nan 8.310 nan 0.000 0.542 212 A N 2.457 125.261 122.820 -0.028 0.000 2.032 212 A HA -0.091 4.238 4.320 0.014 0.000 0.221 212 A C 1.365 178.936 177.584 -0.022 0.000 1.165 212 A CA 1.753 53.775 52.037 -0.025 0.000 0.645 212 A CB -0.399 18.585 19.000 -0.027 0.000 0.807 212 A HN 0.838 nan 8.150 nan 0.000 0.453 213 D N -1.905 118.486 120.400 -0.015 0.000 2.358 213 D HA 0.354 5.003 4.640 0.014 0.000 0.224 213 D C 1.393 177.690 176.300 -0.005 0.000 1.123 213 D CA 1.030 55.024 54.000 -0.010 0.000 0.833 213 D CB 0.445 41.242 40.800 -0.005 0.000 0.946 213 D HN 0.513 nan 8.370 nan 0.000 0.505 214 G N 1.523 110.320 108.800 -0.006 0.000 3.400 214 G HA2 -0.282 3.687 3.960 0.014 0.000 0.209 214 G HA3 -0.282 3.687 3.960 0.014 0.000 0.209 214 G C 0.526 175.431 174.900 0.008 0.000 1.411 214 G CA -0.190 44.911 45.100 0.000 0.000 0.917 214 G HN 0.323 nan 8.290 nan 0.000 0.570 215 K N 3.747 124.154 120.400 0.011 0.000 2.511 215 K HA 0.184 4.512 4.320 0.014 0.000 0.277 215 K C -1.851 174.765 176.600 0.027 0.000 1.025 215 K CA -0.098 56.201 56.287 0.020 0.000 1.112 215 K CB 0.473 32.985 32.500 0.020 0.000 0.859 215 K HN 0.298 nan 8.250 nan 0.000 0.485 216 P HA 0.041 nan 4.420 nan 0.000 0.275 216 P C -0.959 176.390 177.300 0.082 0.000 1.227 216 P CA -0.276 62.859 63.100 0.058 0.000 0.781 216 P CB 1.057 32.797 31.700 0.066 0.000 0.906 217 V N 1.707 121.696 119.914 0.125 0.000 2.876 217 V HA 0.366 4.495 4.120 0.014 0.000 0.312 217 V C 0.148 176.447 176.094 0.342 0.000 1.085 217 V CA -0.656 61.760 62.300 0.194 0.000 0.945 217 V CB 2.087 34.036 31.823 0.211 0.000 1.017 217 V HN 0.495 nan 8.190 nan 0.000 0.428 218 S N 4.188 120.014 115.700 0.210 0.000 2.525 218 S HA 0.558 5.036 4.470 0.014 0.000 0.290 218 S C -2.649 171.812 174.600 -0.233 0.000 1.152 218 S CA -1.129 57.120 58.200 0.082 0.000 1.072 218 S CB 1.701 64.933 63.200 0.053 0.000 1.027 218 S HN 0.719 nan 8.310 nan 0.000 0.500 219 P HA 0.204 nan 4.420 nan 0.000 0.281 219 P C -0.615 176.035 177.300 -1.084 0.000 1.286 219 P CA -0.128 62.107 63.100 -1.441 0.000 0.772 219 P CB 0.466 30.965 31.700 -2.003 0.000 0.862 220 T N -0.863 112.947 114.554 -1.239 0.000 2.883 220 T HA 0.287 4.645 4.350 0.014 0.000 0.301 220 T C 1.041 174.897 174.700 -1.406 0.000 1.158 220 T CA -0.769 60.750 62.100 -0.968 0.000 1.007 220 T CB 1.491 70.101 68.868 -0.430 0.000 1.186 220 T HN 0.253 nan 8.240 nan 0.000 0.499 221 E N 0.479 120.168 120.200 -0.850 0.000 2.171 221 E HA -0.219 4.139 4.350 0.014 0.000 0.197 221 E C 1.554 177.949 176.600 -0.342 0.000 0.997 221 E CA 1.758 57.862 56.400 -0.494 0.000 0.810 221 E CB -0.067 29.564 29.700 -0.115 0.000 0.738 221 E HN 0.734 nan 8.360 nan 0.000 0.467 222 E N 0.919 120.939 120.200 -0.301 0.000 2.031 222 E HA -0.156 4.203 4.350 0.014 0.000 0.193 222 E C 1.727 178.232 176.600 -0.159 0.000 0.994 222 E CA 1.090 57.391 56.400 -0.165 0.000 0.800 222 E CB -0.176 29.451 29.700 -0.123 0.000 0.752 222 E HN 0.164 nan 8.360 nan 0.000 0.447 223 N N -0.105 118.434 118.700 -0.268 0.000 2.453 223 N HA -0.092 4.657 4.740 0.014 0.000 0.183 223 N C 1.153 176.700 175.510 0.062 0.000 1.041 223 N CA 0.662 53.642 53.050 -0.117 0.000 0.900 223 N CB -0.128 38.302 38.487 -0.095 0.000 0.961 223 N HN 0.109 nan 8.380 nan 0.000 0.443 224 F N 1.004 120.942 119.950 -0.020 0.000 2.163 224 F HA 0.159 4.695 4.527 0.015 0.000 0.297 224 F C 2.366 178.193 175.800 0.044 0.000 1.094 224 F CA 0.089 58.100 58.000 0.018 0.000 1.290 224 F CB -1.182 37.779 39.000 -0.066 0.000 1.017 224 F HN -0.014 nan 8.300 nan 0.000 0.483 225 A N 0.608 123.556 122.820 0.214 0.000 1.902 225 A HA -0.207 4.122 4.320 0.014 0.000 0.217 225 A C 2.051 179.712 177.584 0.128 0.000 1.181 225 A CA 1.873 53.994 52.037 0.139 0.000 0.623 225 A CB -0.948 18.094 19.000 0.070 0.000 0.818 225 A HN 0.337 nan 8.150 nan 0.000 0.443 226 N N 0.762 119.523 118.700 0.102 0.000 2.192 226 N HA -0.140 4.608 4.740 0.014 0.000 0.188 226 N C 1.698 177.280 175.510 0.120 0.000 1.013 226 N CA 1.520 54.626 53.050 0.094 0.000 0.863 226 N CB -0.550 37.977 38.487 0.066 0.000 0.990 226 N HN 0.516 nan 8.380 nan 0.000 0.430 227 A N 0.721 123.630 122.820 0.150 0.000 1.902 227 A HA 0.025 4.354 4.320 0.014 0.000 0.217 227 A C 2.335 180.013 177.584 0.157 0.000 1.181 227 A CA 1.901 54.017 52.037 0.131 0.000 0.623 227 A CB -0.944 18.141 19.000 0.141 0.000 0.818 227 A HN 0.315 nan 8.150 nan 0.000 0.443 228 A N -0.339 122.625 122.820 0.240 0.000 1.930 228 A HA -0.151 4.178 4.320 0.014 0.000 0.217 228 A C 2.109 179.991 177.584 0.497 0.000 1.175 228 A CA 1.932 54.234 52.037 0.441 0.000 0.627 228 A CB -0.459 18.781 19.000 0.400 0.000 0.815 228 A HN 0.564 nan 8.150 nan 0.000 0.443 229 K N -0.525 120.040 120.400 0.276 0.000 2.063 229 K HA -0.147 4.181 4.320 0.014 0.000 0.208 229 K C 1.669 178.390 176.600 0.202 0.000 1.048 229 K CA 1.453 57.870 56.287 0.217 0.000 0.928 229 K CB -0.468 32.104 32.500 0.121 0.000 0.713 229 K HN 0.411 nan 8.250 nan 0.000 0.442 230 G N -0.209 108.672 108.800 0.136 0.000 2.956 230 G HA2 0.171 4.140 3.960 0.014 0.000 0.207 230 G HA3 0.171 4.140 3.960 0.014 0.000 0.207 230 G C -0.060 174.825 174.900 -0.024 0.000 1.162 230 G CA 0.264 45.398 45.100 0.057 0.000 0.796 230 G HN 0.391 nan 8.290 nan 0.000 0.527 231 A N 0.105 122.869 122.820 -0.094 0.000 2.306 231 A HA 0.504 4.832 4.320 0.014 0.000 0.314 231 A C 0.978 178.318 177.584 -0.408 0.000 1.164 231 A CA 0.091 51.862 52.037 -0.443 0.000 0.822 231 A CB 0.963 19.354 19.000 -1.016 0.000 1.130 231 A HN 0.179 nan 8.150 nan 0.000 0.496 232 D N 0.674 120.895 120.400 -0.298 0.000 2.106 232 D HA -0.237 4.411 4.640 0.014 0.000 0.191 232 D C 0.808 177.106 176.300 -0.003 0.000 0.997 232 D CA 2.956 56.884 54.000 -0.120 0.000 0.834 232 D CB -0.152 40.589 40.800 -0.099 0.000 0.956 232 D HN 0.778 nan 8.370 nan 0.000 0.448 233 W N -1.349 119.948 121.300 -0.005 0.000 0.608 233 W HA -0.324 4.344 4.660 0.013 0.000 0.216 233 W C 0.636 176.993 176.519 -0.270 0.000 0.917 233 W CA 0.757 58.073 57.345 -0.049 0.000 0.340 233 W CB -1.876 27.620 29.460 0.061 0.000 1.910 233 W HN -0.150 nan 8.180 nan 0.000 1.324 234 S N 2.261 117.988 115.700 0.045 0.000 2.589 234 S HA 0.180 4.658 4.470 0.014 0.000 0.306 234 S C 0.378 174.914 174.600 -0.106 0.000 1.221 234 S CA 1.222 59.379 58.200 -0.073 0.000 1.159 234 S CB 0.199 63.395 63.200 -0.006 0.000 0.990 234 S HN 0.232 nan 8.310 nan 0.000 0.514 235 K N 2.062 122.350 120.400 -0.188 0.000 4.766 235 K HA -0.193 4.136 4.320 0.014 0.000 0.384 235 K C 0.159 176.711 176.600 -0.080 0.000 1.097 235 K CA 0.901 57.125 56.287 -0.105 0.000 1.147 235 K CB -1.316 31.161 32.500 -0.037 0.000 1.603 235 K HN 0.801 nan 8.250 nan 0.000 0.421 236 T N 0.387 114.883 114.554 -0.098 0.000 3.901 236 T HA -0.000 4.358 4.350 0.014 0.000 0.255 236 T C 0.196 174.986 174.700 0.150 0.000 0.681 236 T CA 0.760 62.862 62.100 0.003 0.000 1.144 236 T CB -0.575 68.280 68.868 -0.023 0.000 0.806 236 T HN 0.507 nan 8.240 nan 0.000 0.379 237 F N 0.803 120.905 119.950 0.255 0.000 2.640 237 F HA -0.235 4.300 4.527 0.013 0.000 0.578 237 F C 1.114 177.116 175.800 0.336 0.000 0.506 237 F CA 1.283 59.534 58.000 0.420 0.000 0.780 237 F CB -1.937 37.229 39.000 0.277 0.000 1.625 237 F HN 0.567 nan 8.300 nan 0.000 0.257 238 A N 1.890 124.838 122.820 0.212 0.000 3.030 238 A HA 0.304 4.633 4.320 0.014 0.000 0.273 238 A C 0.620 178.225 177.584 0.035 0.000 1.841 238 A CA 0.171 52.177 52.037 -0.051 0.000 1.479 238 A CB -0.454 18.488 19.000 -0.097 0.000 1.048 238 A HN 0.292 nan 8.150 nan 0.000 0.612 239 Q N 0.770 120.670 119.800 0.165 0.000 2.245 239 Q HA 0.256 4.604 4.340 0.014 0.000 0.256 239 Q C -1.131 174.886 176.000 0.027 0.000 0.942 239 Q CA -0.454 55.312 55.803 -0.061 0.000 0.896 239 Q CB 2.136 30.537 28.738 -0.562 0.000 1.272 239 Q HN 0.653 nan 8.270 nan 0.000 0.442 240 D N 2.172 122.532 120.400 -0.066 0.000 2.233 240 D HA 0.216 4.865 4.640 0.014 0.000 0.240 240 D C -0.142 176.110 176.300 -0.079 0.000 1.074 240 D CA -0.377 53.590 54.000 -0.055 0.000 0.838 240 D CB 0.801 41.553 40.800 -0.080 0.000 1.124 240 D HN 0.415 nan 8.370 nan 0.000 0.475 241 L N 3.197 124.393 121.223 -0.045 0.000 2.783 241 L HA 0.184 4.533 4.340 0.014 0.000 0.236 241 L C 0.714 177.559 176.870 -0.042 0.000 1.225 241 L CA -0.237 54.585 54.840 -0.031 0.000 1.026 241 L CB -0.336 41.744 42.059 0.034 0.000 1.314 241 L HN 0.407 nan 8.230 nan 0.000 0.489 242 T N -3.670 110.849 114.554 -0.059 0.000 2.799 242 T HA 0.246 4.605 4.350 0.014 0.000 0.286 242 T C 0.761 175.464 174.700 0.005 0.000 0.973 242 T CA -0.529 61.554 62.100 -0.028 0.000 1.035 242 T CB 1.402 70.259 68.868 -0.018 0.000 0.932 242 T HN 0.200 nan 8.240 nan 0.000 0.469 243 N N 0.794 119.527 118.700 0.055 0.000 2.721 243 N HA -0.194 4.555 4.740 0.014 0.000 0.249 243 N C -0.347 175.151 175.510 -0.020 0.000 1.072 243 N CA 0.662 53.739 53.050 0.046 0.000 0.710 243 N CB -1.130 37.363 38.487 0.011 0.000 0.993 243 N HN 0.878 nan 8.380 nan 0.000 0.547 244 Q N 0.566 120.349 119.800 -0.028 0.000 2.311 244 Q HA 0.198 4.546 4.340 0.014 0.000 0.272 244 Q C -0.235 175.753 176.000 -0.021 0.000 1.012 244 Q CA 0.121 55.906 55.803 -0.031 0.000 0.891 244 Q CB 0.567 29.296 28.738 -0.014 0.000 1.201 244 Q HN 0.233 nan 8.270 nan 0.000 0.391 245 K N 1.527 121.912 120.400 -0.025 0.000 2.237 245 K HA 0.796 5.125 4.320 0.014 0.000 0.270 245 K C 0.293 176.891 176.600 -0.003 0.000 1.015 245 K CA 0.054 56.330 56.287 -0.018 0.000 0.949 245 K CB 0.868 33.354 32.500 -0.023 0.000 0.976 245 K HN 0.785 nan 8.250 nan 0.000 0.472 246 G N -0.060 108.741 108.800 0.002 0.000 2.320 246 G HA2 0.027 3.995 3.960 0.014 0.000 0.274 246 G HA3 0.027 3.995 3.960 0.014 0.000 0.274 246 G C -1.643 173.266 174.900 0.014 0.000 1.324 246 G CA -0.906 44.201 45.100 0.012 0.000 0.957 246 G HN 0.588 nan 8.290 nan 0.000 0.481 247 E N 0.201 120.413 120.200 0.021 0.000 2.183 247 E HA 0.486 4.845 4.350 0.014 0.000 0.271 247 E C -0.650 175.967 176.600 0.028 0.000 0.919 247 E CA -0.474 55.938 56.400 0.021 0.000 0.781 247 E CB 0.981 30.692 29.700 0.017 0.000 1.140 247 E HN 0.444 nan 8.360 nan 0.000 0.402 248 D N 1.501 121.920 120.400 0.031 0.000 2.701 248 D HA -0.205 4.444 4.640 0.014 0.000 0.235 248 D C -1.095 175.243 176.300 0.064 0.000 1.155 248 D CA 1.109 55.135 54.000 0.043 0.000 0.649 248 D CB -1.024 39.791 40.800 0.026 0.000 1.050 248 D HN 0.407 nan 8.370 nan 0.000 0.425 249 A N 0.609 123.469 122.820 0.066 0.000 2.253 249 A HA 0.295 4.623 4.320 0.014 0.000 0.316 249 A C 0.204 177.858 177.584 0.118 0.000 1.327 249 A CA -0.636 51.458 52.037 0.094 0.000 0.917 249 A CB 0.477 19.511 19.000 0.057 0.000 1.162 249 A HN 0.378 nan 8.150 nan 0.000 0.535 250 W N 6.905 128.220 121.300 0.024 0.000 2.613 250 W HA 0.062 4.730 4.660 0.014 0.000 0.342 250 W C -1.774 174.742 176.519 -0.005 0.000 1.416 250 W CA -1.369 55.997 57.345 0.036 0.000 1.335 250 W CB 0.830 30.418 29.460 0.214 0.000 1.396 250 W HN 0.637 nan 8.180 nan 0.000 0.572 251 P HA -0.160 nan 4.420 nan 0.000 0.226 251 P C 0.219 177.110 177.300 -0.681 0.000 1.146 251 P CA 1.413 64.156 63.100 -0.595 0.000 0.773 251 P CB 0.137 31.504 31.700 -0.555 0.000 0.772 252 I N -0.344 119.708 120.570 -0.863 0.000 2.595 252 I HA 0.248 4.426 4.170 0.014 0.000 0.275 252 I C -0.273 175.834 176.117 -0.017 0.000 1.092 252 I CA -0.296 60.754 61.300 -0.416 0.000 1.145 252 I CB 1.263 39.022 38.000 -0.403 0.000 1.276 252 I HN -0.317 nan 8.210 nan 0.000 0.497 253 T N 2.727 117.257 114.554 -0.040 0.000 2.908 253 T HA 0.685 5.043 4.350 0.014 0.000 0.290 253 T C -0.114 174.539 174.700 -0.078 0.000 1.034 253 T CA -0.687 61.392 62.100 -0.037 0.000 1.010 253 T CB 2.157 71.071 68.868 0.078 0.000 1.068 253 T HN 0.601 nan 8.240 nan 0.000 0.481 254 S N 0.525 116.157 115.700 -0.114 0.000 2.588 254 S HA 0.853 5.332 4.470 0.014 0.000 0.275 254 S C -0.649 173.928 174.600 -0.037 0.000 1.130 254 S CA -0.826 57.318 58.200 -0.093 0.000 0.855 254 S CB 2.156 65.242 63.200 -0.190 0.000 1.116 254 S HN 0.718 nan 8.310 nan 0.000 0.472 255 T N -0.027 114.523 114.554 -0.006 0.000 2.864 255 T HA 0.770 5.129 4.350 0.014 0.000 0.289 255 T C -0.954 173.692 174.700 -0.089 0.000 1.082 255 T CA -0.310 61.769 62.100 -0.035 0.000 1.009 255 T CB 1.929 70.729 68.868 -0.113 0.000 1.234 255 T HN 0.907 nan 8.240 nan 0.000 0.526 256 T N 0.918 115.382 114.554 -0.150 0.000 2.916 256 T HA 0.757 5.116 4.350 0.014 0.000 0.292 256 T C -1.653 172.835 174.700 -0.354 0.000 1.055 256 T CA -0.509 61.572 62.100 -0.032 0.000 1.009 256 T CB 0.543 69.574 68.868 0.272 0.000 1.118 256 T HN 0.383 nan 8.240 nan 0.000 0.497 257 F N 2.587 122.585 119.950 0.080 0.000 2.522 257 F HA 0.670 5.206 4.527 0.016 0.000 0.324 257 F C 0.116 175.827 175.800 -0.148 0.000 1.077 257 F CA -1.157 56.805 58.000 -0.063 0.000 0.944 257 F CB 1.403 40.376 39.000 -0.045 0.000 1.175 257 F HN 0.258 nan 8.300 nan 0.000 0.468 258 I N 3.547 123.904 120.570 -0.354 0.000 2.441 258 I HA 0.385 4.563 4.170 0.014 0.000 0.295 258 I C -0.757 175.142 176.117 -0.364 0.000 0.994 258 I CA -0.780 60.187 61.300 -0.554 0.000 1.144 258 I CB 1.540 38.632 38.000 -1.512 0.000 1.314 258 I HN 0.391 nan 8.210 nan 0.000 0.445 259 L N 7.399 128.601 121.223 -0.035 0.000 2.319 259 L HA 0.583 4.932 4.340 0.014 0.000 0.281 259 L C -0.110 176.851 176.870 0.152 0.000 1.005 259 L CA -0.236 54.639 54.840 0.059 0.000 0.828 259 L CB 1.465 43.552 42.059 0.047 0.000 1.227 259 L HN 0.446 nan 8.230 nan 0.000 0.415 260 I N -2.349 118.355 120.570 0.224 0.000 2.785 260 I HA 0.555 4.734 4.170 0.014 0.000 0.302 260 I C -0.289 175.940 176.117 0.186 0.000 1.069 260 I CA -0.853 60.594 61.300 0.245 0.000 1.045 260 I CB 1.818 40.002 38.000 0.307 0.000 1.236 260 I HN 0.436 nan 8.210 nan 0.000 0.429 261 H N 2.869 122.042 119.070 0.172 0.000 2.603 261 H HA 0.245 4.807 4.556 0.010 0.000 0.370 261 H C 0.032 175.434 175.328 0.124 0.000 1.225 261 H CA -0.062 56.069 56.048 0.139 0.000 1.410 261 H CB 1.800 31.622 29.762 0.099 0.000 1.495 261 H HN 0.633 nan 8.280 nan 0.000 0.602 262 K N 0.289 120.834 120.400 0.241 0.000 2.067 262 K HA -0.061 4.267 4.320 0.014 0.000 0.203 262 K C 0.270 176.930 176.600 0.100 0.000 1.048 262 K CA 0.670 57.040 56.287 0.139 0.000 0.954 262 K CB 0.150 32.721 32.500 0.117 0.000 0.737 262 K HN 0.443 nan 8.250 nan 0.000 0.444 263 D N 1.783 122.247 120.400 0.106 0.000 2.380 263 D HA -0.006 4.642 4.640 0.014 0.000 0.230 263 D C -0.731 175.593 176.300 0.040 0.000 1.154 263 D CA -0.153 53.882 54.000 0.058 0.000 0.859 263 D CB 0.606 41.433 40.800 0.046 0.000 1.045 263 D HN -0.112 nan 8.370 nan 0.000 0.495 264 Q N 3.737 123.556 119.800 0.031 0.000 2.389 264 Q HA 0.108 4.456 4.340 0.014 0.000 0.244 264 Q C 0.690 176.689 176.000 -0.001 0.000 1.056 264 Q CA -0.081 55.733 55.803 0.018 0.000 0.908 264 Q CB 1.322 30.076 28.738 0.025 0.000 1.273 264 Q HN 0.563 nan 8.270 nan 0.000 0.471 265 K N 1.227 121.614 120.400 -0.022 0.000 2.362 265 K HA -0.047 4.281 4.320 0.014 0.000 0.200 265 K C 0.266 176.859 176.600 -0.011 0.000 1.046 265 K CA 0.927 57.200 56.287 -0.022 0.000 0.952 265 K CB 0.392 32.868 32.500 -0.039 0.000 0.753 265 K HN 0.194 nan 8.250 nan 0.000 0.466 266 K N 0.782 121.179 120.400 -0.005 0.000 2.954 266 K HA 0.138 4.466 4.320 0.014 0.000 0.171 266 K C -2.272 174.335 176.600 0.012 0.000 1.079 266 K CA -1.150 55.139 56.287 0.004 0.000 0.908 266 K CB 1.489 33.992 32.500 0.006 0.000 1.142 266 K HN -0.123 nan 8.250 nan 0.000 0.613 267 P HA -0.203 nan 4.420 nan 0.000 0.224 267 P C 0.221 177.527 177.300 0.011 0.000 1.142 267 P CA 1.209 64.315 63.100 0.010 0.000 0.778 267 P CB 0.437 32.142 31.700 0.007 0.000 0.764 268 E N -0.027 120.180 120.200 0.012 0.000 2.077 268 E HA -0.195 4.164 4.350 0.014 0.000 0.193 268 E C 2.354 178.965 176.600 0.018 0.000 0.989 268 E CA 1.110 57.517 56.400 0.012 0.000 0.800 268 E CB -0.493 29.213 29.700 0.010 0.000 0.746 268 E HN 0.293 nan 8.360 nan 0.000 0.452 269 Q N 0.195 120.010 119.800 0.026 0.000 1.941 269 Q HA -0.066 4.283 4.340 0.014 0.000 0.201 269 Q C 2.573 178.598 176.000 0.042 0.000 0.982 269 Q CA 1.646 57.476 55.803 0.044 0.000 0.839 269 Q CB -1.251 27.523 28.738 0.060 0.000 0.904 269 Q HN 0.411 nan 8.270 nan 0.000 0.427 270 G N 1.580 110.403 108.800 0.038 0.000 2.606 270 G HA2 -0.383 3.586 3.960 0.014 0.000 0.221 270 G HA3 -0.383 3.586 3.960 0.014 0.000 0.221 270 G C 1.604 176.474 174.900 -0.049 0.000 1.152 270 G CA 2.702 47.808 45.100 0.010 0.000 0.765 270 G HN 0.551 nan 8.290 nan 0.000 0.595 271 T N -0.558 113.977 114.554 -0.032 0.000 2.674 271 T HA -0.107 4.251 4.350 0.014 0.000 0.265 271 T C 2.067 176.745 174.700 -0.037 0.000 1.039 271 T CA 1.705 63.783 62.100 -0.037 0.000 1.150 271 T CB -0.327 68.542 68.868 0.000 0.000 0.864 271 T HN 0.307 nan 8.240 nan 0.000 0.427 272 E N 0.818 121.017 120.200 -0.003 0.000 2.265 272 E HA -0.059 4.299 4.350 0.014 0.000 0.196 272 E C 1.995 178.590 176.600 -0.008 0.000 0.996 272 E CA 0.598 57.007 56.400 0.015 0.000 0.832 272 E CB -0.549 29.169 29.700 0.029 0.000 0.756 272 E HN 0.493 nan 8.360 nan 0.000 0.491 273 V N 0.072 119.981 119.914 -0.008 0.000 2.302 273 V HA -0.180 3.949 4.120 0.014 0.000 0.243 273 V C 2.344 178.408 176.094 -0.049 0.000 1.036 273 V CA 1.343 63.660 62.300 0.028 0.000 1.020 273 V CB -0.497 31.399 31.823 0.122 0.000 0.657 273 V HN 0.272 nan 8.190 nan 0.000 0.453 274 L N -0.274 120.780 121.223 -0.282 0.000 2.081 274 L HA -0.259 4.089 4.340 0.014 0.000 0.212 274 L C 2.608 179.190 176.870 -0.480 0.000 1.080 274 L CA 1.804 56.209 54.840 -0.725 0.000 0.754 274 L CB -0.703 40.760 42.059 -0.993 0.000 0.893 274 L HN 0.321 nan 8.230 nan 0.000 0.433 275 K N -0.517 119.762 120.400 -0.201 0.000 2.002 275 K HA -0.221 4.107 4.320 0.014 0.000 0.209 275 K C 2.092 178.635 176.600 -0.094 0.000 1.048 275 K CA 1.689 57.952 56.287 -0.041 0.000 0.930 275 K CB -0.340 32.206 32.500 0.077 0.000 0.714 275 K HN 0.082 nan 8.250 nan 0.000 0.438 276 F N 1.058 120.714 119.950 -0.489 0.000 2.091 276 F HA -0.220 4.315 4.527 0.013 0.000 0.299 276 F C 1.650 177.012 175.800 -0.729 0.000 1.103 276 F CA 1.513 58.913 58.000 -1.001 0.000 1.228 276 F CB -0.454 37.840 39.000 -1.177 0.000 0.984 276 F HN -0.080 nan 8.300 nan 0.000 0.477 277 F N 0.209 119.808 119.950 -0.585 0.000 2.502 277 F HA -0.058 4.478 4.527 0.015 0.000 0.298 277 F C 2.231 177.579 175.800 -0.754 0.000 1.111 277 F CA 1.288 58.840 58.000 -0.747 0.000 1.445 277 F CB -0.722 38.008 39.000 -0.451 0.000 1.081 277 F HN 0.030 nan 8.300 nan 0.000 0.558 278 D N -1.260 118.986 120.400 -0.256 0.000 2.216 278 D HA -0.168 4.481 4.640 0.014 0.000 0.208 278 D C 1.975 178.241 176.300 -0.058 0.000 0.960 278 D CA 0.606 54.559 54.000 -0.079 0.000 0.861 278 D CB -0.282 40.603 40.800 0.142 0.000 0.985 278 D HN 0.340 nan 8.370 nan 0.000 0.493 279 W N 1.413 122.555 121.300 -0.263 0.000 2.388 279 W HA -0.025 4.644 4.660 0.014 0.000 0.294 279 W C 1.964 178.260 176.519 -0.372 0.000 1.212 279 W CA 2.077 59.304 57.345 -0.196 0.000 1.271 279 W CB -0.183 29.241 29.460 -0.060 0.000 1.126 279 W HN -0.027 nan 8.180 nan 0.000 0.535 280 A N -0.819 121.642 122.820 -0.599 0.000 1.929 280 A HA -0.153 4.176 4.320 0.014 0.000 0.216 280 A C 1.637 178.757 177.584 -0.774 0.000 1.176 280 A CA 1.089 52.382 52.037 -1.240 0.000 0.628 280 A CB -1.346 16.458 19.000 -1.993 0.000 0.816 280 A HN 0.438 nan 8.150 nan 0.000 0.444 281 Y N 0.984 120.941 120.300 -0.572 0.000 2.639 281 Y HA -0.108 4.450 4.550 0.014 0.000 0.297 281 Y C 2.122 177.840 175.900 -0.303 0.000 1.151 281 Y CA 0.910 58.801 58.100 -0.349 0.000 1.335 281 Y CB -0.262 38.070 38.460 -0.213 0.000 0.994 281 Y HN 0.633 nan 8.280 nan 0.000 0.548 282 K N -1.420 118.840 120.400 -0.234 0.000 2.386 282 K HA 0.062 4.391 4.320 0.014 0.000 0.237 282 K C 1.983 178.368 176.600 -0.359 0.000 1.122 282 K CA 0.993 57.139 56.287 -0.236 0.000 0.838 282 K CB -0.880 31.519 32.500 -0.167 0.000 1.364 282 K HN 0.033 nan 8.250 nan 0.000 0.440 283 T N -0.843 113.355 114.554 -0.593 0.000 2.867 283 T HA -0.031 4.327 4.350 0.014 0.000 0.268 283 T C 2.228 176.555 174.700 -0.623 0.000 1.057 283 T CA 1.150 62.872 62.100 -0.630 0.000 1.136 283 T CB -0.859 67.476 68.868 -0.889 0.000 0.874 283 T HN 0.447 nan 8.240 nan 0.000 0.466 284 G N 0.652 108.906 108.800 -0.910 0.000 2.625 284 G HA2 0.235 4.203 3.960 0.014 0.000 0.214 284 G HA3 0.235 4.203 3.960 0.014 0.000 0.214 284 G C 1.723 176.641 174.900 0.031 0.000 1.132 284 G CA 0.643 45.389 45.100 -0.591 0.000 0.782 284 G HN 0.741 nan 8.290 nan 0.000 0.538 285 A N 1.227 124.009 122.820 -0.065 0.000 1.859 285 A HA -0.152 4.177 4.320 0.014 0.000 0.218 285 A C 2.240 179.894 177.584 0.116 0.000 1.209 285 A CA 2.112 54.188 52.037 0.065 0.000 0.639 285 A CB -0.511 18.477 19.000 -0.020 0.000 0.835 285 A HN 0.318 nan 8.150 nan 0.000 0.450 286 K N -0.545 119.891 120.400 0.061 0.000 2.097 286 K HA -0.212 4.117 4.320 0.014 0.000 0.206 286 K C 2.255 178.919 176.600 0.108 0.000 1.049 286 K CA 1.817 58.146 56.287 0.070 0.000 0.933 286 K CB -0.250 32.273 32.500 0.039 0.000 0.717 286 K HN 0.694 nan 8.250 nan 0.000 0.442 287 Q N -0.404 119.485 119.800 0.149 0.000 2.135 287 Q HA -0.168 4.180 4.340 0.014 0.000 0.204 287 Q C 2.028 178.108 176.000 0.134 0.000 0.981 287 Q CA 1.819 57.724 55.803 0.169 0.000 0.856 287 Q CB -0.137 28.768 28.738 0.280 0.000 0.902 287 Q HN 0.387 nan 8.270 nan 0.000 0.425 288 A N 0.957 123.880 122.820 0.172 0.000 1.874 288 A HA -0.157 4.172 4.320 0.014 0.000 0.214 288 A C 1.643 179.344 177.584 0.194 0.000 1.189 288 A CA 1.428 53.525 52.037 0.100 0.000 0.615 288 A CB -0.584 18.481 19.000 0.109 0.000 0.830 288 A HN 0.367 nan 8.150 nan 0.000 0.443 289 N N 0.434 119.231 118.700 0.161 0.000 2.149 289 N HA -0.145 4.604 4.740 0.014 0.000 0.188 289 N C 0.378 175.955 175.510 0.111 0.000 1.019 289 N CA 1.456 54.587 53.050 0.135 0.000 0.857 289 N CB -0.152 38.390 38.487 0.092 0.000 0.997 289 N HN 0.389 nan 8.380 nan 0.000 0.426 290 D N -0.070 120.387 120.400 0.094 0.000 2.349 290 D HA 0.046 4.695 4.640 0.014 0.000 0.224 290 D C 0.770 177.100 176.300 0.050 0.000 1.029 290 D CA 0.450 54.488 54.000 0.064 0.000 0.879 290 D CB 0.160 40.993 40.800 0.055 0.000 0.906 290 D HN 0.331 nan 8.370 nan 0.000 0.528 291 L N 0.056 121.328 121.223 0.081 0.000 2.857 291 L HA 0.117 4.465 4.340 0.014 0.000 0.249 291 L C -0.062 176.728 176.870 -0.134 0.000 1.172 291 L CA -0.026 54.831 54.840 0.030 0.000 0.980 291 L CB 0.423 42.585 42.059 0.171 0.000 1.299 291 L HN -0.172 nan 8.230 nan 0.000 0.535 292 D N -1.043 119.340 120.400 -0.029 0.000 3.090 292 D HA -0.209 4.440 4.640 0.014 0.000 0.215 292 D C -0.415 175.897 176.300 0.019 0.000 1.140 292 D CA 1.021 55.036 54.000 0.025 0.000 0.937 292 D CB -1.160 39.664 40.800 0.039 0.000 1.108 292 D HN 0.233 nan 8.370 nan 0.000 0.420 293 Y N 0.439 120.793 120.300 0.089 0.000 2.334 293 Y HA 0.569 5.128 4.550 0.014 0.000 0.328 293 Y C 1.001 176.965 175.900 0.107 0.000 1.130 293 Y CA -0.415 57.725 58.100 0.066 0.000 1.163 293 Y CB 1.223 39.631 38.460 -0.087 0.000 1.207 293 Y HN 0.005 nan 8.280 nan 0.000 0.471 294 A N 1.895 124.905 122.820 0.317 0.000 2.322 294 A HA 0.573 4.901 4.320 0.014 0.000 0.269 294 A C 0.056 177.744 177.584 0.174 0.000 1.094 294 A CA -0.539 51.637 52.037 0.231 0.000 0.807 294 A CB 0.029 19.204 19.000 0.292 0.000 1.047 294 A HN 0.775 nan 8.150 nan 0.000 0.487 295 S N 0.679 116.445 115.700 0.110 0.000 2.652 295 S HA 0.560 5.039 4.470 0.014 0.000 0.270 295 S C -0.262 174.340 174.600 0.004 0.000 1.243 295 S CA -0.636 57.603 58.200 0.065 0.000 0.999 295 S CB 0.774 63.994 63.200 0.032 0.000 0.973 295 S HN 0.853 nan 8.310 nan 0.000 0.544 296 L N 2.841 124.010 121.223 -0.090 0.000 2.281 296 L HA 0.448 4.797 4.340 0.014 0.000 0.285 296 L C -2.185 174.568 176.870 -0.196 0.000 1.074 296 L CA -1.951 52.778 54.840 -0.184 0.000 0.817 296 L CB 0.131 41.967 42.059 -0.371 0.000 1.168 296 L HN 0.524 nan 8.230 nan 0.000 0.434 297 P HA -0.031 nan 4.420 nan 0.000 0.266 297 P C -0.072 177.128 177.300 -0.166 0.000 1.193 297 P CA 0.015 63.052 63.100 -0.106 0.000 0.770 297 P CB 0.741 32.417 31.700 -0.040 0.000 0.836 298 D N 1.049 121.372 120.400 -0.128 0.000 2.218 298 D HA -0.117 4.531 4.640 0.014 0.000 0.204 298 D C 1.795 178.019 176.300 -0.126 0.000 0.976 298 D CA 1.617 55.535 54.000 -0.137 0.000 0.853 298 D CB 0.139 40.883 40.800 -0.092 0.000 0.939 298 D HN 0.444 nan 8.370 nan 0.000 0.481 299 S N 0.138 115.783 115.700 -0.090 0.000 2.370 299 S HA -0.134 4.344 4.470 0.014 0.000 0.226 299 S C 2.272 176.801 174.600 -0.118 0.000 1.033 299 S CA 0.933 59.096 58.200 -0.063 0.000 1.011 299 S CB -0.681 62.515 63.200 -0.007 0.000 0.852 299 S HN 0.087 nan 8.310 nan 0.000 0.457 300 V N 1.659 121.437 119.914 -0.227 0.000 2.548 300 V HA -0.052 4.077 4.120 0.014 0.000 0.249 300 V C 2.536 178.399 176.094 -0.385 0.000 1.055 300 V CA 1.106 63.152 62.300 -0.422 0.000 1.065 300 V CB -0.835 30.530 31.823 -0.763 0.000 0.681 300 V HN 0.419 nan 8.190 nan 0.000 0.462 301 V N -0.203 119.486 119.914 -0.374 0.000 2.427 301 V HA -0.170 3.959 4.120 0.014 0.000 0.248 301 V C 2.631 178.576 176.094 -0.250 0.000 1.051 301 V CA 1.637 63.688 62.300 -0.414 0.000 1.048 301 V CB -0.586 31.002 31.823 -0.392 0.000 0.666 301 V HN 0.502 nan 8.190 nan 0.000 0.456 302 E N 0.200 120.302 120.200 -0.163 0.000 2.106 302 E HA -0.210 4.148 4.350 0.014 0.000 0.192 302 E C 2.285 178.850 176.600 -0.058 0.000 0.984 302 E CA 1.149 57.497 56.400 -0.087 0.000 0.806 302 E CB -0.247 29.422 29.700 -0.050 0.000 0.750 302 E HN 0.705 nan 8.360 nan 0.000 0.458 303 Q N 0.041 119.819 119.800 -0.037 0.000 2.297 303 Q HA -0.031 4.317 4.340 0.014 0.000 0.204 303 Q C 2.201 178.327 176.000 0.210 0.000 0.962 303 Q CA 0.687 56.543 55.803 0.090 0.000 0.879 303 Q CB 0.224 29.045 28.738 0.139 0.000 0.947 303 Q HN 0.094 nan 8.270 nan 0.000 0.462 304 V N 0.604 120.504 119.914 -0.024 0.000 2.488 304 V HA -0.181 3.948 4.120 0.014 0.000 0.246 304 V C 2.128 177.837 176.094 -0.642 0.000 1.046 304 V CA 1.399 63.512 62.300 -0.312 0.000 1.053 304 V CB -0.386 31.030 31.823 -0.679 0.000 0.679 304 V HN 0.256 nan 8.190 nan 0.000 0.458 305 R N 0.276 120.466 120.500 -0.517 0.000 2.083 305 R HA -0.171 4.177 4.340 0.014 0.000 0.237 305 R C 2.455 178.814 176.300 0.098 0.000 1.137 305 R CA 1.669 57.625 56.100 -0.241 0.000 0.951 305 R CB -0.608 29.690 30.300 -0.003 0.000 0.851 305 R HN 0.536 nan 8.270 nan 0.000 0.434 306 A N 1.134 123.995 122.820 0.069 0.000 1.858 306 A HA -0.127 4.202 4.320 0.014 0.000 0.216 306 A C 2.377 180.043 177.584 0.136 0.000 1.190 306 A CA 1.722 53.826 52.037 0.112 0.000 0.617 306 A CB -0.844 18.204 19.000 0.080 0.000 0.827 306 A HN 0.417 nan 8.150 nan 0.000 0.443 307 A N -1.666 121.250 122.820 0.160 0.000 2.032 307 A HA -0.188 4.140 4.320 0.014 0.000 0.221 307 A C 1.938 179.528 177.584 0.009 0.000 1.165 307 A CA 1.616 53.771 52.037 0.197 0.000 0.645 307 A CB -0.750 18.629 19.000 0.631 0.000 0.807 307 A HN 0.750 nan 8.150 nan 0.000 0.453 308 W N -0.058 121.176 121.300 -0.109 0.000 2.407 308 W HA 0.011 4.679 4.660 0.014 0.000 0.305 308 W C 2.198 178.667 176.519 -0.084 0.000 1.196 308 W CA 0.945 58.140 57.345 -0.250 0.000 1.311 308 W CB -0.887 28.410 29.460 -0.271 0.000 1.135 308 W HN 0.289 nan 8.180 nan 0.000 0.514 309 K N -0.150 120.455 120.400 0.343 0.000 2.286 309 K HA -0.159 4.170 4.320 0.014 0.000 0.203 309 K C 1.326 177.985 176.600 0.097 0.000 1.045 309 K CA 1.822 58.246 56.287 0.227 0.000 0.935 309 K CB -0.103 32.505 32.500 0.181 0.000 0.737 309 K HN 0.229 nan 8.250 nan 0.000 0.460 310 T N -3.770 110.815 114.554 0.053 0.000 3.132 310 T HA 0.224 4.582 4.350 0.014 0.000 0.274 310 T C 0.831 175.510 174.700 -0.036 0.000 1.011 310 T CA -0.514 61.595 62.100 0.015 0.000 0.899 310 T CB 0.218 69.102 68.868 0.027 0.000 1.089 310 T HN 0.073 nan 8.240 nan 0.000 0.543 311 N N 0.305 118.940 118.700 -0.109 0.000 2.430 311 N HA 0.235 4.983 4.740 0.014 0.000 0.235 311 N C -0.722 174.713 175.510 -0.125 0.000 1.108 311 N CA 0.000 52.948 53.050 -0.170 0.000 0.834 311 N CB 0.832 39.047 38.487 -0.453 0.000 1.430 311 N HN 0.249 nan 8.380 nan 0.000 0.463 312 I N 2.727 123.213 120.570 -0.139 0.000 2.291 312 I HA 0.167 4.346 4.170 0.014 0.000 0.292 312 I C -0.245 175.852 176.117 -0.033 0.000 1.064 312 I CA 0.230 61.481 61.300 -0.082 0.000 1.269 312 I CB 0.719 38.634 38.000 -0.141 0.000 1.418 312 I HN -0.194 nan 8.210 nan 0.000 0.485 313 K N 4.467 124.863 120.400 -0.006 0.000 2.328 313 K HA 0.506 4.834 4.320 0.014 0.000 0.246 313 K C -0.777 175.830 176.600 0.012 0.000 0.955 313 K CA -1.067 55.223 56.287 0.006 0.000 0.817 313 K CB 1.734 34.241 32.500 0.010 0.000 1.208 313 K HN 0.526 nan 8.250 nan 0.000 0.432 314 D N -0.261 120.145 120.400 0.010 0.000 2.393 314 D HA -0.019 4.630 4.640 0.014 0.000 0.250 314 D C 0.652 176.959 176.300 0.012 0.000 1.288 314 D CA -0.454 53.553 54.000 0.011 0.000 0.995 314 D CB 0.316 41.121 40.800 0.008 0.000 1.095 314 D HN 0.375 nan 8.370 nan 0.000 0.523 315 S N -0.913 114.792 115.700 0.009 0.000 2.423 315 S HA -0.216 4.262 4.470 0.014 0.000 0.238 315 S C 1.353 175.958 174.600 0.009 0.000 1.028 315 S CA 1.170 59.374 58.200 0.007 0.000 1.000 315 S CB -0.795 62.406 63.200 0.002 0.000 0.797 315 S HN 0.626 nan 8.310 nan 0.000 0.487 316 S N -0.415 115.289 115.700 0.008 0.000 2.624 316 S HA 0.626 5.104 4.470 0.014 0.000 0.246 316 S C 1.139 175.744 174.600 0.009 0.000 1.072 316 S CA 0.034 58.239 58.200 0.008 0.000 1.045 316 S CB 0.176 63.379 63.200 0.006 0.000 0.851 316 S HN 0.960 nan 8.310 nan 0.000 0.480 317 G N 1.310 110.116 108.800 0.011 0.000 2.234 317 G HA2 -0.328 3.641 3.960 0.014 0.000 0.260 317 G HA3 -0.328 3.641 3.960 0.014 0.000 0.260 317 G C 0.046 174.953 174.900 0.010 0.000 0.987 317 G CA 0.359 45.466 45.100 0.012 0.000 0.625 317 G HN 0.813 nan 8.290 nan 0.000 0.532 318 K N 1.974 122.379 120.400 0.009 0.000 2.276 318 K HA 0.583 4.912 4.320 0.014 0.000 0.283 318 K C -2.293 174.313 176.600 0.010 0.000 1.044 318 K CA -1.983 54.309 56.287 0.008 0.000 0.944 318 K CB 0.869 33.373 32.500 0.006 0.000 1.012 318 K HN 0.099 nan 8.250 nan 0.000 0.472 319 P HA 0.045 nan 4.420 nan 0.000 0.272 319 P C -0.414 176.901 177.300 0.025 0.000 1.223 319 P CA -0.079 63.033 63.100 0.021 0.000 0.784 319 P CB 0.537 32.253 31.700 0.028 0.000 0.923 320 L N 0.904 122.147 121.223 0.034 0.000 2.818 320 L HA 0.356 4.704 4.340 0.014 0.000 0.243 320 L C -0.089 176.852 176.870 0.118 0.000 1.185 320 L CA 0.075 54.937 54.840 0.037 0.000 0.988 320 L CB -0.367 41.688 42.059 -0.006 0.000 1.292 320 L HN 0.463 nan 8.230 nan 0.000 0.519 321 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 321 Y HA 0.000 4.558 4.550 0.014 0.000 0.201 321 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 321 Y CB 0.000 38.440 38.460 -0.033 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758