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 1s9e_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.065 0.000 1.155 1 P CA 0.000 63.142 63.100 0.070 0.000 0.800 1 P CB 0.000 31.752 31.700 0.086 0.000 0.726 2 I N 1.785 122.394 120.570 0.065 0.000 2.325 2 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 2 I C 0.535 176.693 176.117 0.069 0.000 1.019 2 I CA 0.005 61.341 61.300 0.060 0.000 1.302 2 I CB 0.886 38.920 38.000 0.056 0.000 1.401 2 I HN 0.468 nan 8.210 nan 0.000 0.485 3 S N 8.541 124.281 115.700 0.066 0.000 4.080 3 S HA -0.066 4.404 4.470 -0.000 0.000 0.487 3 S C -1.496 173.152 174.600 0.079 0.000 0.925 3 S CA -0.510 57.734 58.200 0.073 0.000 1.594 3 S CB -0.775 62.463 63.200 0.063 0.000 0.960 3 S HN 0.640 nan 8.310 nan 0.000 0.565 4 P HA 0.008 nan 4.420 nan 0.000 0.215 4 P C 0.573 177.926 177.300 0.088 0.000 1.153 4 P CA 1.158 64.320 63.100 0.102 0.000 0.853 4 P CB 0.051 31.834 31.700 0.138 0.000 0.788 5 I N -2.147 118.478 120.570 0.092 0.000 3.660 5 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 5 I C -0.266 175.895 176.117 0.073 0.000 1.142 5 I CA -1.088 60.259 61.300 0.078 0.000 1.121 5 I CB 1.390 39.444 38.000 0.091 0.000 1.373 5 I HN -0.371 nan 8.210 nan 0.000 0.473 6 E N 1.836 122.076 120.200 0.068 0.000 2.542 6 E HA 0.198 4.548 4.350 -0.000 0.000 0.298 6 E C -1.059 175.583 176.600 0.068 0.000 0.980 6 E CA -0.392 56.046 56.400 0.064 0.000 0.792 6 E CB 1.718 31.448 29.700 0.051 0.000 1.463 6 E HN 0.755 nan 8.360 nan 0.000 0.389 7 T N -0.959 113.644 114.554 0.082 0.000 2.499 7 T HA -0.160 4.190 4.350 -0.000 0.000 0.210 7 T C 0.290 175.046 174.700 0.093 0.000 0.996 7 T CA -0.014 62.142 62.100 0.094 0.000 1.212 7 T CB 0.040 68.967 68.868 0.099 0.000 1.002 7 T HN 0.127 nan 8.240 nan 0.000 0.416 8 V N 7.334 127.318 119.914 0.116 0.000 2.350 8 V HA 0.373 4.492 4.120 -0.000 0.000 0.276 8 V C -1.818 174.375 176.094 0.166 0.000 1.028 8 V CA -1.844 60.535 62.300 0.132 0.000 0.860 8 V CB 0.774 32.694 31.823 0.162 0.000 0.990 8 V HN 0.871 nan 8.190 nan 0.000 0.453 9 P HA 0.101 nan 4.420 nan 0.000 0.262 9 P C -0.667 176.767 177.300 0.223 0.000 1.182 9 P CA 0.277 63.463 63.100 0.142 0.000 0.761 9 P CB 0.485 32.253 31.700 0.114 0.000 0.795 10 V N 4.398 124.352 119.914 0.066 0.000 2.487 10 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 10 V C 0.125 176.154 176.094 -0.110 0.000 1.028 10 V CA -0.513 61.726 62.300 -0.102 0.000 0.860 10 V CB 1.842 33.057 31.823 -1.014 0.000 0.991 10 V HN 0.444 nan 8.190 nan 0.000 0.427 11 K N 4.602 125.058 120.400 0.093 0.000 2.426 11 K HA 0.646 4.965 4.320 -0.000 0.000 0.254 11 K C -1.194 175.443 176.600 0.061 0.000 0.936 11 K CA -0.744 55.601 56.287 0.096 0.000 0.801 11 K CB 1.676 34.266 32.500 0.150 0.000 1.139 11 K HN 0.455 nan 8.250 nan 0.000 0.424 12 L N 2.755 123.961 121.223 -0.028 0.000 2.476 12 L HA 0.199 4.539 4.340 -0.000 0.000 0.264 12 L C 0.670 177.472 176.870 -0.113 0.000 1.224 12 L CA 0.179 54.955 54.840 -0.108 0.000 0.821 12 L CB 0.044 41.968 42.059 -0.226 0.000 1.101 12 L HN 0.608 nan 8.230 nan 0.000 0.488 13 K N 1.667 121.906 120.400 -0.269 0.000 2.448 13 K HA 0.152 4.472 4.320 -0.000 0.000 0.278 13 K C -2.309 174.141 176.600 -0.250 0.000 1.009 13 K CA -1.238 54.769 56.287 -0.467 0.000 0.995 13 K CB 0.494 32.376 32.500 -1.030 0.000 0.917 13 K HN 0.271 nan 8.250 nan 0.000 0.481 14 P HA -0.031 nan 4.420 nan 0.000 0.267 14 P C -0.252 176.999 177.300 -0.081 0.000 1.201 14 P CA 0.814 63.872 63.100 -0.069 0.000 0.775 14 P CB 0.438 32.128 31.700 -0.016 0.000 0.854 15 G N 0.583 109.355 108.800 -0.046 0.000 2.272 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.280 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.280 15 G C -0.312 174.553 174.900 -0.059 0.000 1.067 15 G CA -0.028 45.050 45.100 -0.037 0.000 0.902 15 G HN 0.495 nan 8.290 nan 0.000 0.500 16 M N 0.369 119.927 119.600 -0.069 0.000 2.234 16 M HA 0.469 4.949 4.480 -0.000 0.000 0.267 16 M C -1.268 174.978 176.300 -0.089 0.000 1.022 16 M CA -0.783 54.460 55.300 -0.094 0.000 0.993 16 M CB 1.839 34.344 32.600 -0.158 0.000 1.836 16 M HN 0.146 nan 8.290 nan 0.000 0.479 17 D N 2.215 122.587 120.400 -0.047 0.000 2.181 17 D HA 0.693 5.333 4.640 -0.000 0.000 0.248 17 D C 0.499 176.738 176.300 -0.101 0.000 1.020 17 D CA 0.234 54.238 54.000 0.006 0.000 0.891 17 D CB 1.634 42.515 40.800 0.135 0.000 1.187 17 D HN 0.745 nan 8.370 nan 0.000 0.443 18 G N 1.879 110.512 108.800 -0.278 0.000 2.855 18 G HA2 0.141 4.101 3.960 -0.000 0.000 0.248 18 G HA3 0.141 4.101 3.960 -0.000 0.000 0.248 18 G C -2.129 172.695 174.900 -0.126 0.000 1.243 18 G CA -0.734 44.026 45.100 -0.566 0.000 0.881 18 G HN 0.482 nan 8.290 nan 0.000 0.598 19 P HA 0.261 nan 4.420 nan 0.000 0.275 19 P C -1.005 176.407 177.300 0.187 0.000 1.228 19 P CA -0.052 63.074 63.100 0.042 0.000 0.786 19 P CB 1.070 32.777 31.700 0.012 0.000 0.927 20 K N 1.786 122.255 120.400 0.114 0.000 2.895 20 K HA 0.367 4.687 4.320 -0.000 0.000 0.191 20 K C -1.060 175.540 176.600 -0.001 0.000 1.117 20 K CA -0.486 55.846 56.287 0.075 0.000 0.988 20 K CB 1.333 33.870 32.500 0.062 0.000 1.181 20 K HN 0.196 nan 8.250 nan 0.000 0.598 21 V N 1.978 121.877 119.914 -0.025 0.000 2.513 21 V HA 0.307 4.427 4.120 -0.000 0.000 0.299 21 V C 0.089 176.094 176.094 -0.149 0.000 1.035 21 V CA -1.103 61.146 62.300 -0.085 0.000 0.889 21 V CB 1.651 33.437 31.823 -0.062 0.000 0.988 21 V HN 0.393 nan 8.190 nan 0.000 0.440 22 K N 2.497 122.758 120.400 -0.231 0.000 2.380 22 K HA 0.252 4.572 4.320 -0.000 0.000 0.267 22 K C 0.039 176.430 176.600 -0.348 0.000 0.990 22 K CA 0.058 56.181 56.287 -0.274 0.000 0.946 22 K CB 0.169 32.481 32.500 -0.312 0.000 0.937 22 K HN 0.745 nan 8.250 nan 0.000 0.491 23 Q N 2.891 122.548 119.800 -0.239 0.000 2.462 23 Q HA 0.127 4.466 4.340 -0.000 0.000 0.247 23 Q C -1.103 174.853 176.000 -0.072 0.000 1.044 23 Q CA -0.359 55.356 55.803 -0.146 0.000 0.803 23 Q CB 0.309 28.995 28.738 -0.086 0.000 1.190 23 Q HN 0.400 nan 8.270 nan 0.000 0.507 24 W N 5.277 126.537 121.300 -0.067 0.000 2.651 24 W HA -0.054 4.606 4.660 -0.000 0.000 0.329 24 W C -1.780 174.712 176.519 -0.045 0.000 1.077 24 W CA -0.408 56.932 57.345 -0.009 0.000 1.270 24 W CB -0.072 29.451 29.460 0.105 0.000 1.138 24 W HN 0.530 nan 8.180 nan 0.000 0.558 25 P HA 0.258 nan 4.420 nan 0.000 0.270 25 P C -0.627 176.708 177.300 0.057 0.000 1.223 25 P CA 0.286 63.431 63.100 0.076 0.000 0.785 25 P CB 1.091 32.817 31.700 0.044 0.000 0.923 26 L N -0.421 120.794 121.223 -0.013 0.000 2.393 26 L HA 0.370 4.710 4.340 -0.000 0.000 0.260 26 L C 0.590 177.399 176.870 -0.101 0.000 1.002 26 L CA -0.984 53.818 54.840 -0.063 0.000 0.818 26 L CB 1.730 43.742 42.059 -0.078 0.000 1.369 26 L HN 0.216 nan 8.230 nan 0.000 0.412 27 T N 0.612 115.081 114.554 -0.142 0.000 2.923 27 T HA -0.091 4.259 4.350 -0.000 0.000 0.304 27 T C 1.151 175.773 174.700 -0.130 0.000 1.044 27 T CA 0.592 62.611 62.100 -0.136 0.000 1.141 27 T CB 0.645 69.420 68.868 -0.155 0.000 1.023 27 T HN 0.791 nan 8.240 nan 0.000 0.533 28 E N 2.661 122.806 120.200 -0.091 0.000 2.048 28 E HA -0.263 4.086 4.350 -0.000 0.000 0.202 28 E C 1.947 178.475 176.600 -0.119 0.000 1.021 28 E CA 2.019 58.368 56.400 -0.083 0.000 0.825 28 E CB -0.100 29.570 29.700 -0.050 0.000 0.756 28 E HN 0.850 nan 8.360 nan 0.000 0.454 29 E N 0.241 120.377 120.200 -0.106 0.000 2.082 29 E HA -0.329 4.021 4.350 -0.000 0.000 0.215 29 E C 2.026 178.411 176.600 -0.359 0.000 1.048 29 E CA 2.322 58.642 56.400 -0.132 0.000 0.869 29 E CB -0.046 29.635 29.700 -0.031 0.000 0.773 29 E HN 0.146 nan 8.360 nan 0.000 0.466 30 K N -0.049 120.057 120.400 -0.490 0.000 2.074 30 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 30 K C 2.307 178.656 176.600 -0.419 0.000 1.048 30 K CA 1.384 57.257 56.287 -0.690 0.000 0.926 30 K CB -0.606 31.588 32.500 -0.509 0.000 0.713 30 K HN 0.274 nan 8.250 nan 0.000 0.444 31 I N 2.139 122.560 120.570 -0.248 0.000 2.118 31 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 31 I C 2.311 178.334 176.117 -0.158 0.000 1.070 31 I CA 1.629 62.833 61.300 -0.161 0.000 1.327 31 I CB -0.332 37.610 38.000 -0.097 0.000 1.034 31 I HN 0.143 nan 8.210 nan 0.000 0.405 32 K N 0.565 120.870 120.400 -0.159 0.000 2.113 32 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 32 K C 2.227 178.750 176.600 -0.129 0.000 1.047 32 K CA 1.631 57.853 56.287 -0.109 0.000 0.928 32 K CB -0.573 31.885 32.500 -0.070 0.000 0.716 32 K HN 0.402 nan 8.250 nan 0.000 0.446 33 A N 2.109 124.761 122.820 -0.280 0.000 1.841 33 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 33 A C 2.292 179.791 177.584 -0.141 0.000 1.199 33 A CA 1.448 53.314 52.037 -0.284 0.000 0.621 33 A CB -0.922 17.561 19.000 -0.862 0.000 0.835 33 A HN 0.170 nan 8.150 nan 0.000 0.445 34 L N -0.381 120.740 121.223 -0.171 0.000 1.997 34 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 34 L C 2.593 179.452 176.870 -0.019 0.000 1.074 34 L CA 1.719 56.514 54.840 -0.074 0.000 0.763 34 L CB -0.757 41.267 42.059 -0.057 0.000 0.890 34 L HN 0.303 nan 8.230 nan 0.000 0.434 35 V N -0.623 119.281 119.914 -0.016 0.000 2.252 35 V HA -0.305 3.814 4.120 -0.000 0.000 0.249 35 V C 2.565 178.678 176.094 0.031 0.000 1.056 35 V CA 1.899 64.217 62.300 0.029 0.000 1.022 35 V CB -0.619 31.211 31.823 0.012 0.000 0.641 35 V HN 0.433 nan 8.190 nan 0.000 0.445 36 E N 0.219 120.426 120.200 0.013 0.000 2.023 36 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 36 E C 2.125 178.740 176.600 0.025 0.000 1.003 36 E CA 1.612 58.028 56.400 0.027 0.000 0.809 36 E CB -0.611 29.111 29.700 0.038 0.000 0.755 36 E HN 0.571 nan 8.360 nan 0.000 0.449 37 I N 0.682 121.263 120.570 0.018 0.000 2.068 37 I HA -0.401 3.769 4.170 -0.000 0.000 0.238 37 I C 2.544 178.645 176.117 -0.026 0.000 1.046 37 I CA 1.540 62.846 61.300 0.011 0.000 1.306 37 I CB -0.782 37.224 38.000 0.009 0.000 1.023 37 I HN 0.127 nan 8.210 nan 0.000 0.399 38 C N 0.683 119.937 119.300 -0.078 0.000 2.396 38 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 38 C C 3.024 177.944 174.990 -0.117 0.000 1.231 38 C CA 1.674 60.556 59.018 -0.227 0.000 1.775 38 C CB -1.500 26.018 27.740 -0.369 0.000 2.036 38 C HN 0.592 nan 8.230 nan 0.000 0.484 39 T N 0.322 114.886 114.554 0.016 0.000 2.720 39 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 39 T C 1.629 176.350 174.700 0.035 0.000 1.037 39 T CA 1.662 63.799 62.100 0.061 0.000 1.144 39 T CB -0.236 68.669 68.868 0.061 0.000 0.864 39 T HN 0.678 nan 8.240 nan 0.000 0.444 40 E N 0.638 120.851 120.200 0.022 0.000 2.006 40 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 40 E C 2.336 178.950 176.600 0.023 0.000 0.993 40 E CA 0.899 57.317 56.400 0.030 0.000 0.808 40 E CB -0.215 29.508 29.700 0.038 0.000 0.764 40 E HN 0.412 nan 8.360 nan 0.000 0.449 41 M N 0.512 120.114 119.600 0.004 0.000 2.146 41 M HA -0.302 4.178 4.480 -0.000 0.000 0.256 41 M C 2.307 178.587 176.300 -0.034 0.000 1.075 41 M CA 1.683 56.978 55.300 -0.008 0.000 1.082 41 M CB -0.401 32.153 32.600 -0.077 0.000 1.355 41 M HN 0.146 nan 8.290 nan 0.000 0.402 42 E N 0.672 120.851 120.200 -0.036 0.000 2.106 42 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 42 E C 1.810 178.434 176.600 0.040 0.000 0.984 42 E CA 1.110 57.525 56.400 0.025 0.000 0.806 42 E CB 0.154 29.927 29.700 0.122 0.000 0.750 42 E HN 0.451 nan 8.360 nan 0.000 0.458 43 K N 0.474 120.897 120.400 0.039 0.000 2.001 43 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 43 K C 1.984 178.608 176.600 0.041 0.000 1.048 43 K CA 1.484 57.795 56.287 0.040 0.000 0.932 43 K CB -0.094 32.429 32.500 0.039 0.000 0.715 43 K HN 0.205 nan 8.250 nan 0.000 0.437 44 E N -0.135 120.093 120.200 0.047 0.000 2.510 44 E HA -0.095 4.255 4.350 -0.000 0.000 0.202 44 E C 0.937 177.568 176.600 0.052 0.000 1.072 44 E CA 0.445 56.881 56.400 0.060 0.000 0.883 44 E CB -0.087 29.665 29.700 0.088 0.000 0.818 44 E HN 0.567 nan 8.360 nan 0.000 0.548 45 G N 1.467 110.288 108.800 0.035 0.000 2.184 45 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 45 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 45 G C 0.892 175.795 174.900 0.005 0.000 0.975 45 G CA 0.812 45.928 45.100 0.027 0.000 0.642 45 G HN 0.312 nan 8.290 nan 0.000 0.536 46 K N -0.089 120.300 120.400 -0.018 0.000 2.147 46 K HA 0.185 4.505 4.320 -0.000 0.000 0.205 46 K C 1.425 177.959 176.600 -0.110 0.000 1.049 46 K CA 1.476 57.706 56.287 -0.094 0.000 0.936 46 K CB 0.019 32.418 32.500 -0.169 0.000 0.722 46 K HN 0.858 nan 8.250 nan 0.000 0.446 47 I N -3.492 117.008 120.570 -0.118 0.000 2.769 47 I HA 0.409 4.579 4.170 -0.000 0.000 0.298 47 I C -1.047 175.079 176.117 0.015 0.000 1.128 47 I CA -0.880 60.341 61.300 -0.133 0.000 1.031 47 I CB 2.613 40.413 38.000 -0.334 0.000 1.235 47 I HN -0.299 nan 8.210 nan 0.000 0.423 48 S N 2.946 118.692 115.700 0.077 0.000 2.600 48 S HA 0.527 4.997 4.470 -0.000 0.000 0.300 48 S C -0.677 174.007 174.600 0.139 0.000 1.087 48 S CA -0.910 57.357 58.200 0.111 0.000 0.965 48 S CB 1.997 65.219 63.200 0.036 0.000 1.089 48 S HN 0.544 nan 8.310 nan 0.000 0.496 49 K N 1.974 122.382 120.400 0.014 0.000 2.218 49 K HA 0.467 4.787 4.320 -0.000 0.000 0.276 49 K C -0.053 176.451 176.600 -0.160 0.000 1.022 49 K CA -0.236 55.924 56.287 -0.211 0.000 0.946 49 K CB 0.506 32.821 32.500 -0.308 0.000 1.000 49 K HN 0.540 nan 8.250 nan 0.000 0.468 50 I N -1.790 118.658 120.570 -0.203 0.000 3.100 50 I HA 0.607 4.777 4.170 -0.000 0.000 0.312 50 I C 0.450 176.473 176.117 -0.157 0.000 1.063 50 I CA -1.034 60.173 61.300 -0.155 0.000 1.031 50 I CB 1.492 39.402 38.000 -0.150 0.000 1.243 50 I HN 0.569 nan 8.210 nan 0.000 0.483 51 G N 0.700 109.423 108.800 -0.129 0.000 2.702 51 G HA2 0.552 4.512 3.960 -0.000 0.000 0.254 51 G HA3 0.552 4.512 3.960 -0.000 0.000 0.254 51 G C -2.279 172.545 174.900 -0.127 0.000 1.380 51 G CA -1.001 44.026 45.100 -0.121 0.000 1.042 51 G HN 0.522 nan 8.290 nan 0.000 0.557 52 P HA 0.075 nan 4.420 nan 0.000 0.235 52 P C 1.273 178.495 177.300 -0.130 0.000 1.177 52 P CA 0.473 63.501 63.100 -0.120 0.000 0.785 52 P CB 0.317 31.956 31.700 -0.103 0.000 0.885 53 E N -0.349 119.779 120.200 -0.120 0.000 2.526 53 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 53 E C -0.081 176.423 176.600 -0.159 0.000 1.091 53 E CA 0.434 56.758 56.400 -0.127 0.000 0.880 53 E CB -0.852 28.789 29.700 -0.099 0.000 0.873 53 E HN 0.132 nan 8.360 nan 0.000 0.527 54 N N 1.832 120.431 118.700 -0.169 0.000 2.564 54 N HA 0.142 4.882 4.740 -0.000 0.000 0.248 54 N C -1.951 173.409 175.510 -0.251 0.000 0.986 54 N CA -1.888 51.049 53.050 -0.188 0.000 0.921 54 N CB 1.797 40.210 38.487 -0.124 0.000 1.136 54 N HN -0.111 nan 8.380 nan 0.000 0.509 55 P HA 0.050 nan 4.420 nan 0.000 0.245 55 P C -0.249 176.832 177.300 -0.365 0.000 1.206 55 P CA 0.265 63.100 63.100 -0.442 0.000 0.781 55 P CB 0.238 31.601 31.700 -0.562 0.000 0.994 56 Y N 1.251 121.500 120.300 -0.086 0.000 2.299 56 Y HA 0.416 4.966 4.550 -0.000 0.000 0.335 56 Y C 0.994 176.850 175.900 -0.074 0.000 1.287 56 Y CA -0.105 57.962 58.100 -0.056 0.000 1.424 56 Y CB 0.151 38.598 38.460 -0.022 0.000 1.326 56 Y HN -0.085 nan 8.280 nan 0.000 0.567 57 N N -0.845 117.938 118.700 0.138 0.000 2.666 57 N HA 0.281 5.021 4.740 -0.000 0.000 0.260 57 N C -1.886 173.636 175.510 0.019 0.000 1.077 57 N CA -0.304 52.765 53.050 0.032 0.000 1.026 57 N CB 1.225 39.695 38.487 -0.029 0.000 1.653 57 N HN 0.557 nan 8.380 nan 0.000 0.533 58 T N 3.726 118.285 114.554 0.009 0.000 2.856 58 T HA 0.585 4.935 4.350 -0.000 0.000 0.283 58 T C -2.650 172.027 174.700 -0.037 0.000 1.008 58 T CA -1.148 60.930 62.100 -0.037 0.000 0.997 58 T CB 1.781 70.548 68.868 -0.168 0.000 0.992 58 T HN 0.353 nan 8.240 nan 0.000 0.454 59 P HA 0.290 nan 4.420 nan 0.000 0.272 59 P C -0.910 176.286 177.300 -0.175 0.000 1.230 59 P CA -0.331 62.738 63.100 -0.052 0.000 0.788 59 P CB 0.617 32.403 31.700 0.143 0.000 0.949 60 V N -1.020 118.692 119.914 -0.336 0.000 2.841 60 V HA 0.746 4.866 4.120 -0.000 0.000 0.310 60 V C -1.025 174.740 176.094 -0.547 0.000 1.090 60 V CA -0.841 61.283 62.300 -0.293 0.000 0.930 60 V CB 1.590 33.366 31.823 -0.077 0.000 1.014 60 V HN 0.325 nan 8.190 nan 0.000 0.425 61 F N 1.359 121.326 119.950 0.028 0.000 2.664 61 F HA 0.975 5.502 4.527 -0.000 0.000 0.329 61 F C 0.360 176.108 175.800 -0.088 0.000 1.090 61 F CA -0.574 57.395 58.000 -0.052 0.000 0.978 61 F CB 2.004 40.937 39.000 -0.112 0.000 1.378 61 F HN 0.883 nan 8.300 nan 0.000 0.495 62 A N 1.586 124.452 122.820 0.078 0.000 2.330 62 A HA 0.880 5.200 4.320 -0.000 0.000 0.313 62 A C -0.855 176.819 177.584 0.149 0.000 1.124 62 A CA -0.581 51.466 52.037 0.016 0.000 0.774 62 A CB 0.652 19.464 19.000 -0.314 0.000 1.198 62 A HN 0.731 nan 8.150 nan 0.000 0.465 63 I N -1.649 119.084 120.570 0.272 0.000 3.108 63 I HA 0.733 4.903 4.170 -0.000 0.000 0.312 63 I C -0.492 175.783 176.117 0.264 0.000 1.095 63 I CA -1.408 60.035 61.300 0.238 0.000 1.000 63 I CB 1.880 39.929 38.000 0.081 0.000 1.229 63 I HN 0.334 nan 8.210 nan 0.000 0.454 64 K N 2.296 122.702 120.400 0.010 0.000 2.285 64 K HA 0.235 4.555 4.320 -0.000 0.000 0.286 64 K C 0.590 177.120 176.600 -0.116 0.000 1.072 64 K CA -0.073 56.089 56.287 -0.208 0.000 0.913 64 K CB 1.085 33.393 32.500 -0.320 0.000 1.067 64 K HN 0.629 nan 8.250 nan 0.000 0.479 65 K N 2.556 122.899 120.400 -0.096 0.000 2.007 65 K HA -0.263 4.056 4.320 -0.000 0.000 0.231 65 K C 0.299 176.847 176.600 -0.087 0.000 1.044 65 K CA 2.246 58.492 56.287 -0.068 0.000 0.996 65 K CB 0.025 32.480 32.500 -0.076 0.000 0.738 65 K HN 0.477 nan 8.250 nan 0.000 0.447 66 K N -1.034 119.300 120.400 -0.111 0.000 3.413 66 K HA -0.045 4.275 4.320 -0.000 0.000 0.170 66 K C -1.178 175.343 176.600 -0.131 0.000 1.005 66 K CA 0.827 57.046 56.287 -0.112 0.000 0.925 66 K CB 0.221 32.664 32.500 -0.096 0.000 0.686 66 K HN 0.486 nan 8.250 nan 0.000 0.432 67 D N -0.530 119.775 120.400 -0.158 0.000 2.911 67 D HA -0.152 4.487 4.640 -0.000 0.000 0.199 67 D C -0.532 175.658 176.300 -0.185 0.000 1.041 67 D CA 1.370 55.261 54.000 -0.182 0.000 1.013 67 D CB -1.493 39.216 40.800 -0.150 0.000 1.093 67 D HN 0.276 nan 8.370 nan 0.000 0.431 68 S N -0.312 115.290 115.700 -0.163 0.000 2.687 68 S HA 0.155 4.625 4.470 -0.000 0.000 0.248 68 S C 1.788 176.285 174.600 -0.172 0.000 1.390 68 S CA 0.659 58.774 58.200 -0.142 0.000 0.963 68 S CB 0.402 63.536 63.200 -0.110 0.000 0.957 68 S HN 0.369 nan 8.310 nan 0.000 0.584 69 T N 0.177 114.653 114.554 -0.131 0.000 2.946 69 T HA -0.012 4.338 4.350 -0.000 0.000 0.271 69 T C 0.627 175.232 174.700 -0.158 0.000 1.104 69 T CA 1.247 63.270 62.100 -0.127 0.000 1.114 69 T CB -0.209 68.614 68.868 -0.075 0.000 0.867 69 T HN 0.451 nan 8.240 nan 0.000 0.513 70 K N -0.957 119.341 120.400 -0.170 0.000 2.499 70 K HA 0.418 4.738 4.320 -0.000 0.000 0.277 70 K C -1.472 175.021 176.600 -0.177 0.000 1.025 70 K CA -1.084 55.105 56.287 -0.163 0.000 0.900 70 K CB 1.289 33.797 32.500 0.012 0.000 1.494 70 K HN 0.088 nan 8.250 nan 0.000 0.442 71 W N 1.170 122.452 121.300 -0.030 0.000 2.086 71 W HA 0.396 5.056 4.660 -0.000 0.000 0.355 71 W C 0.450 176.954 176.519 -0.026 0.000 1.313 71 W CA -0.367 56.959 57.345 -0.032 0.000 1.358 71 W CB 0.461 29.904 29.460 -0.028 0.000 1.166 71 W HN 0.117 nan 8.180 nan 0.000 0.630 72 R N 1.332 122.008 120.500 0.294 0.000 2.628 72 R HA 0.233 4.573 4.340 -0.000 0.000 0.288 72 R C -0.812 175.580 176.300 0.153 0.000 0.980 72 R CA -1.252 54.943 56.100 0.158 0.000 0.891 72 R CB 2.186 32.549 30.300 0.104 0.000 1.188 72 R HN 0.438 nan 8.270 nan 0.000 0.450 73 K N 2.991 123.454 120.400 0.105 0.000 2.258 73 K HA 0.208 4.528 4.320 -0.000 0.000 0.284 73 K C -0.901 175.773 176.600 0.124 0.000 1.051 73 K CA -0.420 55.912 56.287 0.076 0.000 0.923 73 K CB 0.673 33.179 32.500 0.010 0.000 1.046 73 K HN 0.284 nan 8.250 nan 0.000 0.474 74 L N 6.340 127.668 121.223 0.174 0.000 2.384 74 L HA 0.248 4.588 4.340 -0.000 0.000 0.261 74 L C -1.317 175.728 176.870 0.291 0.000 1.024 74 L CA -0.595 54.396 54.840 0.252 0.000 0.899 74 L CB 1.394 43.626 42.059 0.289 0.000 1.243 74 L HN 0.351 nan 8.230 nan 0.000 0.449 75 V N 3.240 123.254 119.914 0.167 0.000 2.479 75 V HA 0.075 4.195 4.120 -0.000 0.000 0.281 75 V C 0.626 176.776 176.094 0.093 0.000 1.031 75 V CA -0.278 62.011 62.300 -0.018 0.000 1.038 75 V CB 0.803 32.475 31.823 -0.252 0.000 0.981 75 V HN 0.681 nan 8.190 nan 0.000 0.478 76 D N 4.289 124.789 120.400 0.167 0.000 2.767 76 D HA 0.069 4.709 4.640 -0.000 0.000 0.231 76 D C 0.777 177.172 176.300 0.158 0.000 1.105 76 D CA -0.267 53.899 54.000 0.277 0.000 1.024 76 D CB -0.461 40.640 40.800 0.502 0.000 1.123 76 D HN 0.449 nan 8.370 nan 0.000 0.470 77 F N 0.641 120.714 119.950 0.206 0.000 2.717 77 F HA 0.005 4.532 4.527 -0.000 0.000 0.296 77 F C 2.049 177.934 175.800 0.142 0.000 1.268 77 F CA 0.340 58.440 58.000 0.166 0.000 1.466 77 F CB -0.235 38.889 39.000 0.207 0.000 1.120 77 F HN 0.191 nan 8.300 nan 0.000 0.596 78 R N -0.175 120.477 120.500 0.254 0.000 2.105 78 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 78 R C 2.124 178.502 176.300 0.129 0.000 1.135 78 R CA 1.593 57.784 56.100 0.152 0.000 0.967 78 R CB -0.246 30.071 30.300 0.029 0.000 0.861 78 R HN 0.169 nan 8.270 nan 0.000 0.442 79 E N 0.867 121.140 120.200 0.121 0.000 2.046 79 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 79 E C 1.691 178.336 176.600 0.075 0.000 0.982 79 E CA 0.857 57.302 56.400 0.076 0.000 0.800 79 E CB -0.197 29.536 29.700 0.055 0.000 0.756 79 E HN 0.128 nan 8.360 nan 0.000 0.449 80 L N 0.832 122.129 121.223 0.123 0.000 2.201 80 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 80 L C 1.518 178.472 176.870 0.139 0.000 1.105 80 L CA 1.487 56.366 54.840 0.065 0.000 0.775 80 L CB -0.648 41.469 42.059 0.096 0.000 0.913 80 L HN 0.072 nan 8.230 nan 0.000 0.440 81 N N 0.479 119.319 118.700 0.233 0.000 2.039 81 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 81 N C 1.725 177.332 175.510 0.161 0.000 1.044 81 N CA 1.765 54.966 53.050 0.251 0.000 0.847 81 N CB -0.267 38.349 38.487 0.216 0.000 1.030 81 N HN 0.392 nan 8.380 nan 0.000 0.422 82 K N 0.726 121.193 120.400 0.111 0.000 2.127 82 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 82 K C 1.728 178.359 176.600 0.053 0.000 1.047 82 K CA 1.198 57.533 56.287 0.081 0.000 0.927 82 K CB -0.138 32.391 32.500 0.048 0.000 0.716 82 K HN 0.180 nan 8.250 nan 0.000 0.450 83 R N 0.204 120.715 120.500 0.018 0.000 2.319 83 R HA -0.008 4.332 4.340 -0.000 0.000 0.204 83 R C 1.276 177.543 176.300 -0.055 0.000 0.954 83 R CA 1.174 57.239 56.100 -0.058 0.000 1.066 83 R CB 0.143 30.374 30.300 -0.115 0.000 0.991 83 R HN 0.422 nan 8.270 nan 0.000 0.486 84 T N -5.122 109.464 114.554 0.053 0.000 3.550 84 T HA -0.112 4.238 4.350 -0.000 0.000 0.186 84 T C 1.528 176.342 174.700 0.190 0.000 0.864 84 T CA -0.467 61.669 62.100 0.061 0.000 0.981 84 T CB -0.451 68.429 68.868 0.019 0.000 1.099 84 T HN -0.105 nan 8.240 nan 0.000 0.308 85 Q N 1.773 121.685 119.800 0.188 0.000 2.340 85 Q HA -0.347 3.993 4.340 -0.000 0.000 0.215 85 Q C 1.496 177.643 176.000 0.245 0.000 0.998 85 Q CA 2.738 58.639 55.803 0.163 0.000 0.921 85 Q CB -0.820 27.948 28.738 0.050 0.000 0.926 85 Q HN 0.739 nan 8.270 nan 0.000 0.426 86 D N -1.245 119.320 120.400 0.276 0.000 2.097 86 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 86 D C 0.768 177.314 176.300 0.410 0.000 0.989 86 D CA 1.000 55.187 54.000 0.312 0.000 0.827 86 D CB -0.085 40.931 40.800 0.359 0.000 0.966 86 D HN 0.234 nan 8.370 nan 0.000 0.456 87 F N -1.141 118.931 119.950 0.202 0.000 2.695 87 F HA 0.209 4.735 4.527 -0.000 0.000 0.301 87 F C 0.044 176.043 175.800 0.330 0.000 1.182 87 F CA -0.052 58.082 58.000 0.225 0.000 1.412 87 F CB -0.206 38.928 39.000 0.223 0.000 1.056 87 F HN 0.136 nan 8.300 nan 0.000 0.522 88 W N -0.947 120.411 121.300 0.097 0.000 1.686 88 W HA 0.242 4.902 4.660 -0.000 0.000 0.263 88 W C 1.557 178.047 176.519 -0.048 0.000 0.860 88 W CA -0.783 56.556 57.345 -0.009 0.000 1.635 88 W CB -0.355 29.073 29.460 -0.054 0.000 0.998 88 W HN 0.030 nan 8.180 nan 0.000 0.464 89 E N -0.572 119.700 120.200 0.120 0.000 2.413 89 E HA 0.034 4.384 4.350 -0.000 0.000 0.203 89 E C 1.080 177.673 176.600 -0.012 0.000 0.957 89 E CA 0.730 57.164 56.400 0.056 0.000 0.950 89 E CB 0.684 30.426 29.700 0.069 0.000 0.957 89 E HN 0.011 nan 8.360 nan 0.000 0.497 90 V N 0.508 120.385 119.914 -0.061 0.000 2.906 90 V HA -0.074 4.046 4.120 -0.000 0.000 0.221 90 V C 2.150 178.140 176.094 -0.173 0.000 1.147 90 V CA 0.383 62.604 62.300 -0.132 0.000 1.235 90 V CB -0.713 30.976 31.823 -0.223 0.000 1.000 90 V HN 0.135 nan 8.190 nan 0.000 0.510 91 Q N 0.101 119.751 119.800 -0.250 0.000 2.231 91 Q HA -0.238 4.101 4.340 -0.000 0.000 0.217 91 Q C 1.395 177.152 176.000 -0.406 0.000 1.013 91 Q CA 2.126 57.682 55.803 -0.412 0.000 0.917 91 Q CB -0.172 28.093 28.738 -0.789 0.000 0.968 91 Q HN 0.605 nan 8.270 nan 0.000 0.414 92 L N -0.980 120.044 121.223 -0.331 0.000 3.439 92 L HA 0.302 4.642 4.340 -0.000 0.000 0.313 92 L C 0.515 177.327 176.870 -0.097 0.000 1.292 92 L CA -0.298 54.405 54.840 -0.228 0.000 1.020 92 L CB 0.678 42.575 42.059 -0.270 0.000 1.424 92 L HN 0.021 nan 8.230 nan 0.000 0.612 93 G N 1.589 110.348 108.800 -0.068 0.000 2.134 93 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.246 93 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.246 93 G C -0.018 174.898 174.900 0.027 0.000 1.024 93 G CA 0.111 45.207 45.100 -0.007 0.000 0.895 93 G HN 0.256 nan 8.290 nan 0.000 0.420 94 I N 5.801 126.416 120.570 0.075 0.000 2.287 94 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 94 I C -1.331 174.912 176.117 0.210 0.000 1.069 94 I CA -1.656 59.725 61.300 0.135 0.000 1.237 94 I CB 1.177 39.272 38.000 0.158 0.000 1.418 94 I HN 0.421 nan 8.210 nan 0.000 0.481 95 P HA -0.092 nan 4.420 nan 0.000 0.264 95 P C -0.815 176.548 177.300 0.106 0.000 1.183 95 P CA 0.270 63.440 63.100 0.116 0.000 0.763 95 P CB 0.526 32.261 31.700 0.057 0.000 0.807 96 H N 4.745 123.756 119.070 -0.098 0.000 2.556 96 H HA 0.329 4.885 4.556 -0.000 0.000 0.310 96 H C -1.838 173.289 175.328 -0.334 0.000 1.057 96 H CA -2.045 53.766 56.048 -0.395 0.000 1.264 96 H CB 0.441 30.023 29.762 -0.300 0.000 1.404 96 H HN 0.266 nan 8.280 nan 0.000 0.462 97 P HA 0.083 nan 4.420 nan 0.000 0.265 97 P C -0.003 176.863 177.300 -0.723 0.000 1.222 97 P CA -0.185 62.564 63.100 -0.585 0.000 0.767 97 P CB 1.052 32.516 31.700 -0.392 0.000 0.801 98 A N 3.273 125.831 122.820 -0.437 0.000 2.261 98 A HA 0.213 4.533 4.320 -0.000 0.000 0.208 98 A C 1.831 179.273 177.584 -0.238 0.000 1.223 98 A CA 0.902 52.740 52.037 -0.332 0.000 0.833 98 A CB -0.626 18.270 19.000 -0.174 0.000 0.830 98 A HN 0.629 nan 8.150 nan 0.000 0.483 99 G N -1.064 107.600 108.800 -0.227 0.000 2.850 99 G HA2 0.172 4.132 3.960 -0.000 0.000 0.211 99 G HA3 0.172 4.132 3.960 -0.000 0.000 0.211 99 G C 1.175 175.989 174.900 -0.143 0.000 1.124 99 G CA 0.570 45.580 45.100 -0.150 0.000 0.769 99 G HN 0.411 nan 8.290 nan 0.000 0.535 100 L N 2.068 123.185 121.223 -0.176 0.000 2.137 100 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 100 L C 2.676 179.466 176.870 -0.134 0.000 1.085 100 L CA 2.468 57.237 54.840 -0.118 0.000 0.760 100 L CB -0.355 41.642 42.059 -0.104 0.000 0.893 100 L HN 0.417 nan 8.230 nan 0.000 0.434 101 K N -1.111 119.185 120.400 -0.173 0.000 2.365 101 K HA -0.127 4.193 4.320 -0.000 0.000 0.199 101 K C 1.679 178.158 176.600 -0.202 0.000 1.045 101 K CA 1.214 57.376 56.287 -0.209 0.000 0.962 101 K CB -0.279 32.108 32.500 -0.188 0.000 0.759 101 K HN 0.326 nan 8.250 nan 0.000 0.469 102 K N 0.753 121.066 120.400 -0.144 0.000 2.400 102 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 102 K C 0.125 176.666 176.600 -0.098 0.000 1.033 102 K CA 0.015 56.236 56.287 -0.108 0.000 1.021 102 K CB 0.304 32.757 32.500 -0.079 0.000 0.808 102 K HN -0.030 nan 8.250 nan 0.000 0.505 103 K N 1.554 121.892 120.400 -0.104 0.000 2.319 103 K HA -0.013 4.307 4.320 -0.000 0.000 0.265 103 K C 0.945 177.490 176.600 -0.092 0.000 1.000 103 K CA 0.191 56.435 56.287 -0.072 0.000 0.943 103 K CB 0.738 33.216 32.500 -0.037 0.000 0.950 103 K HN -0.149 nan 8.250 nan 0.000 0.485 104 K N 0.629 120.999 120.400 -0.051 0.000 2.439 104 K HA -0.024 4.296 4.320 -0.000 0.000 0.197 104 K C -0.416 176.177 176.600 -0.012 0.000 1.041 104 K CA 0.606 56.873 56.287 -0.033 0.000 0.970 104 K CB 0.332 32.822 32.500 -0.017 0.000 0.773 104 K HN 0.438 nan 8.250 nan 0.000 0.479 105 S N -0.809 114.827 115.700 -0.106 0.000 2.560 105 S HA 0.322 4.792 4.470 -0.000 0.000 0.283 105 S C -1.630 172.860 174.600 -0.183 0.000 1.141 105 S CA -0.807 57.241 58.200 -0.254 0.000 0.902 105 S CB 2.276 65.174 63.200 -0.503 0.000 1.104 105 S HN -0.097 nan 8.310 nan 0.000 0.454 106 V N 2.758 122.561 119.914 -0.185 0.000 2.482 106 V HA 0.560 4.680 4.120 -0.000 0.000 0.295 106 V C -0.179 175.962 176.094 0.078 0.000 1.026 106 V CA -0.418 61.895 62.300 0.020 0.000 0.856 106 V CB 1.971 33.803 31.823 0.014 0.000 1.001 106 V HN 0.901 nan 8.190 nan 0.000 0.424 107 T N 4.151 118.822 114.554 0.194 0.000 2.929 107 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 107 T C -0.406 174.302 174.700 0.013 0.000 1.014 107 T CA -0.408 61.788 62.100 0.160 0.000 1.051 107 T CB 1.835 70.842 68.868 0.231 0.000 1.028 107 T HN 0.367 nan 8.240 nan 0.000 0.485 108 V N 4.281 124.162 119.914 -0.055 0.000 2.407 108 V HA 0.507 4.627 4.120 -0.000 0.000 0.291 108 V C -0.614 175.387 176.094 -0.155 0.000 1.018 108 V CA -0.876 61.253 62.300 -0.285 0.000 0.842 108 V CB 0.818 32.349 31.823 -0.487 0.000 0.996 108 V HN 0.644 nan 8.190 nan 0.000 0.426 109 L N 2.302 123.421 121.223 -0.173 0.000 2.346 109 L HA 0.670 5.010 4.340 -0.000 0.000 0.274 109 L C -0.308 176.487 176.870 -0.125 0.000 1.007 109 L CA -0.734 54.044 54.840 -0.104 0.000 0.818 109 L CB 1.549 43.564 42.059 -0.074 0.000 1.284 109 L HN 0.433 nan 8.230 nan 0.000 0.424 110 D N 1.507 121.847 120.400 -0.100 0.000 2.359 110 D HA 0.214 4.854 4.640 -0.000 0.000 0.250 110 D C 0.672 176.887 176.300 -0.141 0.000 1.264 110 D CA -0.164 53.769 54.000 -0.111 0.000 0.911 110 D CB 1.238 41.978 40.800 -0.098 0.000 1.056 110 D HN 0.440 nan 8.370 nan 0.000 0.499 111 V N 1.849 121.664 119.914 -0.166 0.000 3.376 111 V HA 0.409 4.529 4.120 -0.000 0.000 0.313 111 V C 1.731 177.556 176.094 -0.450 0.000 1.393 111 V CA 0.353 62.515 62.300 -0.231 0.000 1.125 111 V CB 0.311 32.043 31.823 -0.152 0.000 1.037 111 V HN 0.464 nan 8.190 nan 0.000 0.440 112 G N 0.017 108.572 108.800 -0.408 0.000 2.527 112 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.219 112 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.219 112 G C 1.149 175.645 174.900 -0.673 0.000 1.117 112 G CA 0.927 45.682 45.100 -0.574 0.000 0.759 112 G HN 0.564 nan 8.290 nan 0.000 0.556 113 D N 0.396 120.485 120.400 -0.519 0.000 2.312 113 D HA 0.039 4.679 4.640 -0.000 0.000 0.211 113 D C 2.625 178.677 176.300 -0.412 0.000 0.964 113 D CA 0.677 54.395 54.000 -0.471 0.000 0.877 113 D CB 0.172 40.792 40.800 -0.299 0.000 0.924 113 D HN 0.292 nan 8.370 nan 0.000 0.515 114 A N 0.625 123.112 122.820 -0.554 0.000 1.841 114 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 114 A C 1.908 179.269 177.584 -0.372 0.000 1.199 114 A CA 1.364 53.089 52.037 -0.520 0.000 0.621 114 A CB -1.486 16.966 19.000 -0.914 0.000 0.835 114 A HN 0.413 nan 8.150 nan 0.000 0.445 115 Y N -1.133 118.897 120.300 -0.450 0.000 2.144 115 Y HA -0.351 4.199 4.550 -0.000 0.000 0.277 115 Y C 2.083 178.091 175.900 0.181 0.000 1.229 115 Y CA 1.076 59.084 58.100 -0.155 0.000 1.144 115 Y CB -0.941 37.514 38.460 -0.007 0.000 0.953 115 Y HN 0.329 nan 8.280 nan 0.000 0.515 116 F N 0.823 120.821 119.950 0.080 0.000 2.649 116 F HA -0.219 4.308 4.527 -0.000 0.000 0.293 116 F C 2.039 177.898 175.800 0.099 0.000 1.210 116 F CA 0.386 58.446 58.000 0.101 0.000 1.486 116 F CB -0.259 38.787 39.000 0.076 0.000 1.121 116 F HN 0.219 nan 8.300 nan 0.000 0.616 117 S N -1.607 114.243 115.700 0.250 0.000 2.620 117 S HA 0.051 4.521 4.470 -0.000 0.000 0.234 117 S C 0.617 175.319 174.600 0.171 0.000 1.064 117 S CA -0.209 58.105 58.200 0.191 0.000 0.920 117 S CB -0.651 62.666 63.200 0.195 0.000 0.826 117 S HN -0.095 nan 8.310 nan 0.000 0.557 118 V N 6.188 126.223 119.914 0.203 0.000 2.441 118 V HA 0.180 4.300 4.120 -0.000 0.000 0.279 118 V C -1.944 174.238 176.094 0.146 0.000 0.990 118 V CA -1.148 61.266 62.300 0.190 0.000 1.116 118 V CB -0.774 31.197 31.823 0.246 0.000 0.977 118 V HN 0.430 nan 8.190 nan 0.000 0.470 119 P HA 0.137 nan 4.420 nan 0.000 0.270 119 P C -0.590 176.782 177.300 0.121 0.000 1.223 119 P CA -0.443 62.721 63.100 0.106 0.000 0.785 119 P CB 1.318 33.074 31.700 0.092 0.000 0.923 120 L N 1.976 123.273 121.223 0.124 0.000 2.309 120 L HA 0.361 4.701 4.340 -0.000 0.000 0.282 120 L C 0.078 177.036 176.870 0.147 0.000 1.036 120 L CA -0.599 54.334 54.840 0.154 0.000 0.806 120 L CB 0.673 42.839 42.059 0.178 0.000 1.220 120 L HN 0.287 nan 8.230 nan 0.000 0.429 121 D N 2.767 123.257 120.400 0.150 0.000 2.752 121 D HA -0.179 4.461 4.640 -0.000 0.000 0.225 121 D C 0.987 177.377 176.300 0.151 0.000 1.104 121 D CA 0.813 54.894 54.000 0.135 0.000 0.832 121 D CB 0.885 41.758 40.800 0.122 0.000 1.161 121 D HN 0.731 nan 8.370 nan 0.000 0.505 122 E N 2.165 122.431 120.200 0.110 0.000 2.110 122 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 122 E C 0.899 177.547 176.600 0.080 0.000 0.988 122 E CA 1.508 57.958 56.400 0.084 0.000 0.804 122 E CB 0.149 29.883 29.700 0.058 0.000 0.745 122 E HN 0.558 nan 8.360 nan 0.000 0.458 123 D N -0.702 119.761 120.400 0.105 0.000 2.378 123 D HA -0.130 4.510 4.640 -0.000 0.000 0.222 123 D C 1.082 177.476 176.300 0.156 0.000 0.980 123 D CA 0.475 54.535 54.000 0.101 0.000 0.907 123 D CB -0.022 40.847 40.800 0.116 0.000 0.899 123 D HN 0.246 nan 8.370 nan 0.000 0.527 124 F N 1.396 121.341 119.950 -0.009 0.000 2.559 124 F HA 0.156 4.683 4.527 -0.000 0.000 0.286 124 F C 2.025 177.782 175.800 -0.073 0.000 1.108 124 F CA -0.045 57.958 58.000 0.006 0.000 1.436 124 F CB 0.227 39.210 39.000 -0.029 0.000 1.130 124 F HN -0.281 nan 8.300 nan 0.000 0.584 125 R N 1.311 121.782 120.500 -0.048 0.000 2.133 125 R HA -0.293 4.047 4.340 -0.000 0.000 0.245 125 R C 2.202 178.349 176.300 -0.255 0.000 1.137 125 R CA 2.363 58.391 56.100 -0.120 0.000 0.947 125 R CB -1.117 29.176 30.300 -0.011 0.000 0.865 125 R HN 0.370 nan 8.270 nan 0.000 0.437 126 K N 0.256 120.477 120.400 -0.298 0.000 2.277 126 K HA -0.251 4.068 4.320 -0.000 0.000 0.206 126 K C 1.301 177.643 176.600 -0.430 0.000 1.044 126 K CA 2.205 58.286 56.287 -0.343 0.000 0.932 126 K CB -0.493 31.764 32.500 -0.405 0.000 0.726 126 K HN 0.312 nan 8.250 nan 0.000 0.473 127 Y N 1.694 121.705 120.300 -0.481 0.000 2.523 127 Y HA 0.025 4.575 4.550 -0.000 0.000 0.279 127 Y C 2.044 177.697 175.900 -0.411 0.000 1.139 127 Y CA 1.021 58.730 58.100 -0.652 0.000 1.296 127 Y CB 0.120 37.953 38.460 -1.044 0.000 1.045 127 Y HN 0.337 nan 8.280 nan 0.000 0.538 128 T N -2.410 112.061 114.554 -0.138 0.000 3.188 128 T HA 0.457 4.807 4.350 -0.000 0.000 0.250 128 T C 0.844 175.701 174.700 0.261 0.000 1.077 128 T CA -0.063 62.144 62.100 0.179 0.000 0.967 128 T CB -0.577 68.488 68.868 0.328 0.000 1.006 128 T HN 0.188 nan 8.240 nan 0.000 0.552 129 A N 2.082 124.948 122.820 0.077 0.000 2.545 129 A HA 0.490 4.810 4.320 -0.000 0.000 0.253 129 A C 0.004 177.565 177.584 -0.038 0.000 1.074 129 A CA -0.392 51.627 52.037 -0.029 0.000 0.760 129 A CB -0.848 18.117 19.000 -0.059 0.000 1.005 129 A HN 0.746 nan 8.150 nan 0.000 0.506 130 F N 0.290 120.249 119.950 0.014 0.000 2.577 130 F HA 0.812 5.339 4.527 -0.000 0.000 0.318 130 F C -0.200 175.597 175.800 -0.004 0.000 1.065 130 F CA -0.935 57.048 58.000 -0.029 0.000 0.929 130 F CB 1.490 40.459 39.000 -0.051 0.000 1.237 130 F HN 0.245 nan 8.300 nan 0.000 0.468 131 T N 3.841 118.309 114.554 -0.142 0.000 2.786 131 T HA 0.529 4.879 4.350 -0.000 0.000 0.283 131 T C -0.195 174.525 174.700 0.033 0.000 0.992 131 T CA -0.360 61.661 62.100 -0.132 0.000 0.954 131 T CB 0.980 69.779 68.868 -0.115 0.000 0.934 131 T HN 0.549 nan 8.240 nan 0.000 0.440 132 I N 6.485 127.102 120.570 0.078 0.000 2.416 132 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 132 I C -1.652 174.467 176.117 0.004 0.000 1.051 132 I CA -2.160 59.194 61.300 0.089 0.000 1.375 132 I CB 0.969 39.054 38.000 0.142 0.000 1.407 132 I HN 0.349 nan 8.210 nan 0.000 0.516 133 P HA 0.115 nan 4.420 nan 0.000 0.274 133 P C -0.870 176.407 177.300 -0.039 0.000 1.256 133 P CA -0.388 62.691 63.100 -0.035 0.000 0.795 133 P CB 0.887 32.567 31.700 -0.034 0.000 1.038 134 S N -0.456 115.218 115.700 -0.042 0.000 2.513 134 S HA 0.532 5.002 4.470 -0.000 0.000 0.299 134 S C 0.220 174.797 174.600 -0.038 0.000 1.087 134 S CA -1.012 57.163 58.200 -0.041 0.000 1.012 134 S CB 0.543 63.718 63.200 -0.043 0.000 1.044 134 S HN 0.285 nan 8.310 nan 0.000 0.485 135 I N 3.141 123.689 120.570 -0.037 0.000 2.710 135 I HA 0.033 4.203 4.170 -0.000 0.000 0.286 135 I C 1.556 177.656 176.117 -0.030 0.000 1.181 135 I CA 0.252 61.531 61.300 -0.034 0.000 1.430 135 I CB -0.086 37.894 38.000 -0.033 0.000 1.367 135 I HN 0.958 nan 8.210 nan 0.000 0.577 136 N N 4.531 123.215 118.700 -0.026 0.000 2.809 136 N HA -0.264 4.476 4.740 -0.000 0.000 0.244 136 N C 0.256 175.749 175.510 -0.027 0.000 1.018 136 N CA 1.356 54.391 53.050 -0.024 0.000 0.917 136 N CB -0.475 38.000 38.487 -0.021 0.000 1.130 136 N HN 0.895 nan 8.380 nan 0.000 0.591 137 N N -0.554 118.126 118.700 -0.032 0.000 2.782 137 N HA -0.195 4.545 4.740 -0.000 0.000 0.251 137 N C 0.516 176.004 175.510 -0.037 0.000 1.101 137 N CA 1.489 54.517 53.050 -0.037 0.000 0.764 137 N CB -1.364 37.100 38.487 -0.037 0.000 1.122 137 N HN 0.688 nan 8.380 nan 0.000 0.561 138 E N -0.267 119.913 120.200 -0.034 0.000 2.077 138 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 138 E C 0.378 176.956 176.600 -0.037 0.000 0.989 138 E CA 1.056 57.437 56.400 -0.032 0.000 0.800 138 E CB 0.033 29.716 29.700 -0.029 0.000 0.746 138 E HN 0.237 nan 8.360 nan 0.000 0.452 139 T N 2.331 116.861 114.554 -0.040 0.000 2.859 139 T HA 0.245 4.595 4.350 -0.000 0.000 0.281 139 T C -2.494 172.173 174.700 -0.055 0.000 1.005 139 T CA -1.670 60.403 62.100 -0.046 0.000 1.025 139 T CB 1.760 70.601 68.868 -0.045 0.000 0.977 139 T HN -0.024 nan 8.240 nan 0.000 0.458 140 P HA 0.147 nan 4.420 nan 0.000 0.268 140 P C 0.409 177.659 177.300 -0.083 0.000 1.205 140 P CA -0.246 62.809 63.100 -0.074 0.000 0.771 140 P CB 0.321 31.974 31.700 -0.078 0.000 0.858 141 G N 3.161 111.908 108.800 -0.089 0.000 2.559 141 G HA2 0.210 4.170 3.960 -0.000 0.000 0.235 141 G HA3 0.210 4.170 3.960 -0.000 0.000 0.235 141 G C 0.197 175.022 174.900 -0.125 0.000 1.266 141 G CA -0.612 44.432 45.100 -0.094 0.000 0.847 141 G HN 0.480 nan 8.290 nan 0.000 0.583 142 I N 0.492 120.987 120.570 -0.125 0.000 2.472 142 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 142 I C 0.653 176.599 176.117 -0.286 0.000 1.016 142 I CA -0.260 60.917 61.300 -0.204 0.000 1.348 142 I CB 1.203 39.116 38.000 -0.144 0.000 1.417 142 I HN 0.312 nan 8.210 nan 0.000 0.521 143 R N 4.884 125.106 120.500 -0.463 0.000 2.561 143 R HA 0.630 4.970 4.340 -0.000 0.000 0.297 143 R C -1.780 174.139 176.300 -0.636 0.000 0.969 143 R CA -0.789 55.024 56.100 -0.479 0.000 0.879 143 R CB 2.129 32.231 30.300 -0.329 0.000 1.178 143 R HN 0.457 nan 8.270 nan 0.000 0.445 144 Y N 0.555 120.467 120.300 -0.647 0.000 2.562 144 Y HA 0.241 4.791 4.550 -0.000 0.000 0.345 144 Y C -0.287 175.260 175.900 -0.587 0.000 1.045 144 Y CA -0.961 56.793 58.100 -0.577 0.000 1.028 144 Y CB 2.374 40.524 38.460 -0.518 0.000 1.297 144 Y HN 0.477 nan 8.280 nan 0.000 0.463 145 Q N 0.636 120.393 119.800 -0.071 0.000 2.399 145 Q HA 0.538 4.878 4.340 -0.000 0.000 0.276 145 Q C -2.022 173.998 176.000 0.033 0.000 1.098 145 Q CA -1.068 54.732 55.803 -0.005 0.000 0.827 145 Q CB 2.114 30.834 28.738 -0.031 0.000 1.386 145 Q HN 0.688 nan 8.270 nan 0.000 0.443 146 Y N 1.876 122.250 120.300 0.124 0.000 2.336 146 Y HA 0.194 4.744 4.550 -0.000 0.000 0.335 146 Y C 0.798 176.709 175.900 0.017 0.000 1.046 146 Y CA -0.095 58.053 58.100 0.080 0.000 1.198 146 Y CB 1.145 39.667 38.460 0.103 0.000 1.182 146 Y HN 0.741 nan 8.280 nan 0.000 0.502 147 N N 1.916 120.699 118.700 0.139 0.000 2.412 147 N HA 0.036 4.776 4.740 -0.000 0.000 0.184 147 N C -0.427 175.136 175.510 0.089 0.000 1.101 147 N CA 0.498 53.600 53.050 0.088 0.000 0.881 147 N CB 0.621 39.133 38.487 0.042 0.000 0.969 147 N HN 0.387 nan 8.380 nan 0.000 0.459 148 V N -2.709 117.261 119.914 0.093 0.000 3.160 148 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 148 V C 0.050 176.170 176.094 0.044 0.000 1.181 148 V CA -1.264 61.065 62.300 0.048 0.000 1.047 148 V CB 1.668 33.457 31.823 -0.057 0.000 1.068 148 V HN -0.174 nan 8.190 nan 0.000 0.441 149 L N 3.511 124.782 121.223 0.080 0.000 2.601 149 L HA 0.295 4.635 4.340 -0.000 0.000 0.277 149 L C -2.069 174.804 176.870 0.006 0.000 1.219 149 L CA -0.595 54.289 54.840 0.074 0.000 0.915 149 L CB 0.323 42.379 42.059 -0.006 0.000 1.160 149 L HN 0.575 nan 8.230 nan 0.000 0.494 150 P HA 0.241 nan 4.420 nan 0.000 0.298 150 P C -1.517 175.826 177.300 0.072 0.000 1.334 150 P CA -0.987 61.962 63.100 -0.252 0.000 0.942 150 P CB 1.365 32.354 31.700 -1.184 0.000 1.162 151 Q N 0.416 120.428 119.800 0.353 0.000 2.361 151 Q HA 0.346 4.686 4.340 -0.000 0.000 0.276 151 Q C 1.200 177.400 176.000 0.334 0.000 1.022 151 Q CA 1.069 57.088 55.803 0.360 0.000 0.898 151 Q CB -0.185 28.728 28.738 0.292 0.000 1.246 151 Q HN 0.899 nan 8.270 nan 0.000 0.410 152 G N 1.441 110.426 108.800 0.309 0.000 2.284 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.230 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.230 152 G C -0.685 174.396 174.900 0.302 0.000 1.021 152 G CA -0.118 45.221 45.100 0.397 0.000 0.619 152 G HN 0.685 nan 8.290 nan 0.000 0.510 153 W N 4.114 125.272 121.300 -0.237 0.000 2.416 153 W HA 0.701 5.361 4.660 -0.000 0.000 0.318 153 W C 0.854 177.198 176.519 -0.292 0.000 1.150 153 W CA -1.293 55.740 57.345 -0.520 0.000 1.392 153 W CB 0.317 29.181 29.460 -0.992 0.000 1.311 153 W HN 0.100 nan 8.180 nan 0.000 0.436 154 K N 3.937 124.034 120.400 -0.507 0.000 2.795 154 K HA 0.018 4.338 4.320 -0.000 0.000 0.223 154 K C 1.356 177.366 176.600 -0.982 0.000 0.965 154 K CA 0.684 56.623 56.287 -0.581 0.000 1.092 154 K CB -0.234 32.101 32.500 -0.276 0.000 0.900 154 K HN 0.697 nan 8.250 nan 0.000 0.483 155 G N -0.975 106.618 108.800 -2.012 0.000 3.146 155 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.238 155 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.238 155 G C 1.131 175.171 174.900 -1.434 0.000 1.022 155 G CA -0.251 43.626 45.100 -2.039 0.000 0.880 155 G HN 0.119 nan 8.290 nan 0.000 0.533 156 S N 1.634 116.623 115.700 -1.185 0.000 2.336 156 S HA 0.020 4.490 4.470 -0.000 0.000 0.216 156 S C 0.184 174.301 174.600 -0.805 0.000 1.032 156 S CA 1.300 58.999 58.200 -0.834 0.000 0.973 156 S CB -0.437 62.241 63.200 -0.869 0.000 0.888 156 S HN 0.286 nan 8.310 nan 0.000 0.455 157 P HA -0.198 nan 4.420 nan 0.000 0.214 157 P C 1.329 178.572 177.300 -0.095 0.000 1.169 157 P CA 1.923 64.887 63.100 -0.227 0.000 0.908 157 P CB -0.258 31.366 31.700 -0.127 0.000 0.791 158 A N -0.399 122.326 122.820 -0.160 0.000 1.948 158 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 158 A C 2.424 180.003 177.584 -0.008 0.000 1.177 158 A CA 1.903 53.903 52.037 -0.061 0.000 0.636 158 A CB -1.638 17.343 19.000 -0.032 0.000 0.815 158 A HN 0.205 nan 8.150 nan 0.000 0.449 159 I N -2.745 117.817 120.570 -0.013 0.000 2.500 159 I HA -0.098 4.072 4.170 -0.000 0.000 0.252 159 I C 2.121 178.314 176.117 0.126 0.000 1.142 159 I CA 0.869 62.210 61.300 0.068 0.000 1.451 159 I CB -0.106 37.947 38.000 0.087 0.000 1.093 159 I HN 0.405 nan 8.210 nan 0.000 0.430 160 F N 1.319 121.242 119.950 -0.044 0.000 2.615 160 F HA -0.081 4.445 4.527 -0.000 0.000 0.297 160 F C 2.379 178.208 175.800 0.048 0.000 1.124 160 F CA 0.827 58.857 58.000 0.050 0.000 1.451 160 F CB -0.239 38.871 39.000 0.184 0.000 1.103 160 F HN 0.030 nan 8.300 nan 0.000 0.569 161 Q N 0.100 119.977 119.800 0.129 0.000 1.968 161 Q HA -0.380 3.960 4.340 -0.000 0.000 0.216 161 Q C 2.402 178.353 176.000 -0.083 0.000 1.037 161 Q CA 3.159 58.985 55.803 0.038 0.000 0.889 161 Q CB -0.908 27.843 28.738 0.021 0.000 0.998 161 Q HN 0.419 nan 8.270 nan 0.000 0.417 162 S N -0.638 115.009 115.700 -0.089 0.000 2.422 162 S HA -0.314 4.156 4.470 -0.000 0.000 0.248 162 S C 2.030 176.503 174.600 -0.211 0.000 1.069 162 S CA 2.302 60.431 58.200 -0.119 0.000 1.214 162 S CB -0.996 62.147 63.200 -0.095 0.000 1.122 162 S HN 0.588 nan 8.310 nan 0.000 0.432 163 S N -0.253 115.244 115.700 -0.338 0.000 2.440 163 S HA -0.163 4.307 4.470 -0.000 0.000 0.240 163 S C 1.697 175.952 174.600 -0.574 0.000 1.014 163 S CA 1.729 59.619 58.200 -0.515 0.000 0.980 163 S CB -0.457 62.281 63.200 -0.770 0.000 0.775 163 S HN 0.580 nan 8.310 nan 0.000 0.499 164 M N 1.327 120.622 119.600 -0.509 0.000 2.134 164 M HA -0.021 4.459 4.480 -0.000 0.000 0.262 164 M C 2.368 178.591 176.300 -0.128 0.000 1.076 164 M CA 2.375 57.522 55.300 -0.256 0.000 1.143 164 M CB -1.283 31.299 32.600 -0.030 0.000 1.346 164 M HN 0.396 nan 8.290 nan 0.000 0.421 165 T N -0.961 113.536 114.554 -0.095 0.000 2.653 165 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 165 T C 1.949 176.601 174.700 -0.081 0.000 1.035 165 T CA 2.243 64.312 62.100 -0.052 0.000 1.154 165 T CB -0.664 68.180 68.868 -0.040 0.000 0.862 165 T HN 0.542 nan 8.240 nan 0.000 0.441 166 K N 0.773 121.091 120.400 -0.136 0.000 1.987 166 K HA -0.103 4.217 4.320 -0.000 0.000 0.216 166 K C 2.433 178.922 176.600 -0.185 0.000 1.051 166 K CA 2.141 58.328 56.287 -0.166 0.000 0.942 166 K CB -0.554 31.817 32.500 -0.214 0.000 0.722 166 K HN 0.541 nan 8.250 nan 0.000 0.444 167 I N 1.111 121.553 120.570 -0.214 0.000 2.151 167 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 167 I C 2.299 178.451 176.117 0.058 0.000 1.080 167 I CA 1.386 62.589 61.300 -0.162 0.000 1.339 167 I CB -0.294 37.646 38.000 -0.100 0.000 1.039 167 I HN 0.280 nan 8.210 nan 0.000 0.409 168 L N 0.125 121.359 121.223 0.019 0.000 2.313 168 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 168 L C 2.636 179.534 176.870 0.048 0.000 1.119 168 L CA 0.581 55.440 54.840 0.031 0.000 0.809 168 L CB -0.598 41.467 42.059 0.010 0.000 0.933 168 L HN 0.328 nan 8.230 nan 0.000 0.449 169 E N 1.710 121.923 120.200 0.021 0.000 2.114 169 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 169 E C -0.858 175.763 176.600 0.035 0.000 1.008 169 E CA 1.539 57.954 56.400 0.024 0.000 0.810 169 E CB -0.885 28.810 29.700 -0.009 0.000 0.739 169 E HN 0.324 nan 8.360 nan 0.000 0.456 170 P HA -0.024 nan 4.420 nan 0.000 0.256 170 P C 0.493 177.799 177.300 0.010 0.000 1.335 170 P CA 0.463 63.587 63.100 0.040 0.000 0.808 170 P CB -0.397 31.369 31.700 0.111 0.000 1.305 171 F N 0.695 120.531 119.950 -0.190 0.000 2.658 171 F HA 0.313 4.840 4.527 -0.000 0.000 0.293 171 F C 1.788 177.526 175.800 -0.103 0.000 0.986 171 F CA 0.226 58.096 58.000 -0.217 0.000 1.182 171 F CB 0.223 39.005 39.000 -0.362 0.000 0.965 171 F HN -0.358 nan 8.300 nan 0.000 0.659 172 K N 0.902 121.439 120.400 0.228 0.000 2.362 172 K HA -0.134 4.186 4.320 -0.000 0.000 0.200 172 K C 1.858 178.456 176.600 -0.004 0.000 1.046 172 K CA 0.896 57.263 56.287 0.133 0.000 0.952 172 K CB -0.015 32.561 32.500 0.125 0.000 0.753 172 K HN 0.262 nan 8.250 nan 0.000 0.466 173 K N 1.555 121.940 120.400 -0.025 0.000 2.007 173 K HA -0.140 4.179 4.320 -0.000 0.000 0.206 173 K C 1.403 177.949 176.600 -0.090 0.000 1.047 173 K CA 1.302 57.563 56.287 -0.043 0.000 0.937 173 K CB 0.190 32.675 32.500 -0.025 0.000 0.718 173 K HN 0.110 nan 8.250 nan 0.000 0.438 174 Q N 0.184 119.891 119.800 -0.155 0.000 2.282 174 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 174 Q C -0.534 175.299 176.000 -0.279 0.000 0.915 174 Q CA 0.129 55.816 55.803 -0.193 0.000 0.949 174 Q CB 0.407 29.019 28.738 -0.209 0.000 1.035 174 Q HN 0.211 nan 8.270 nan 0.000 0.484 175 N N 0.546 119.082 118.700 -0.274 0.000 2.635 175 N HA 0.062 4.802 4.740 -0.000 0.000 0.252 175 N C -2.384 173.057 175.510 -0.115 0.000 1.589 175 N CA -0.483 52.408 53.050 -0.264 0.000 0.828 175 N CB 1.087 39.250 38.487 -0.541 0.000 1.403 175 N HN 0.083 nan 8.380 nan 0.000 0.518 176 P HA -0.055 nan 4.420 nan 0.000 0.228 176 P C 0.447 177.739 177.300 -0.013 0.000 1.151 176 P CA 1.046 64.127 63.100 -0.031 0.000 0.770 176 P CB 0.668 32.349 31.700 -0.032 0.000 0.786 177 D N -0.651 119.739 120.400 -0.017 0.000 2.366 177 D HA 0.156 4.796 4.640 -0.000 0.000 0.205 177 D C 0.924 177.238 176.300 0.024 0.000 1.022 177 D CA 0.001 54.002 54.000 0.000 0.000 0.868 177 D CB 0.328 41.125 40.800 -0.004 0.000 0.953 177 D HN 0.230 nan 8.370 nan 0.000 0.514 178 I N 2.093 122.687 120.570 0.040 0.000 2.441 178 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 178 I C 0.266 176.447 176.117 0.106 0.000 1.049 178 I CA -0.576 60.778 61.300 0.090 0.000 1.381 178 I CB 1.531 39.613 38.000 0.137 0.000 1.409 178 I HN -0.261 nan 8.210 nan 0.000 0.523 179 V N 5.932 125.907 119.914 0.100 0.000 2.481 179 V HA 0.567 4.687 4.120 -0.000 0.000 0.286 179 V C -0.226 175.955 176.094 0.144 0.000 1.042 179 V CA -0.519 61.838 62.300 0.095 0.000 0.928 179 V CB 1.372 33.226 31.823 0.051 0.000 0.986 179 V HN 0.474 nan 8.190 nan 0.000 0.462 180 I N 5.320 125.986 120.570 0.160 0.000 2.466 180 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 180 I C -1.327 174.958 176.117 0.280 0.000 1.026 180 I CA -0.607 60.809 61.300 0.193 0.000 1.078 180 I CB 2.030 40.112 38.000 0.138 0.000 1.249 180 I HN 0.779 nan 8.210 nan 0.000 0.429 181 Y N 6.226 126.630 120.300 0.173 0.000 2.442 181 Y HA 0.411 4.961 4.550 -0.000 0.000 0.344 181 Y C -0.891 175.197 175.900 0.313 0.000 0.976 181 Y CA -1.086 57.142 58.100 0.213 0.000 1.040 181 Y CB 1.834 40.414 38.460 0.201 0.000 1.228 181 Y HN 0.584 nan 8.280 nan 0.000 0.451 182 Q N 5.810 125.530 119.800 -0.133 0.000 2.322 182 Q HA 0.377 4.717 4.340 -0.000 0.000 0.265 182 Q C -2.323 173.459 176.000 -0.363 0.000 0.985 182 Q CA -0.784 54.930 55.803 -0.148 0.000 0.849 182 Q CB 1.392 30.155 28.738 0.043 0.000 1.274 182 Q HN 0.759 nan 8.270 nan 0.000 0.449 183 Y N 6.511 126.680 120.300 -0.219 0.000 2.326 183 Y HA 0.301 4.851 4.550 -0.000 0.000 0.329 183 Y C 0.436 176.398 175.900 0.104 0.000 0.973 183 Y CA -0.345 57.690 58.100 -0.108 0.000 1.162 183 Y CB 0.743 39.186 38.460 -0.028 0.000 1.147 183 Y HN 1.024 nan 8.280 nan 0.000 0.456 184 M N 1.496 120.892 119.600 -0.341 0.000 7.319 184 M HA -0.432 4.048 4.480 -0.000 0.000 0.288 184 M C 0.011 176.400 176.300 0.148 0.000 0.480 184 M CA 2.460 57.696 55.300 -0.107 0.000 1.311 184 M CB -0.996 31.606 32.600 0.003 0.000 0.421 184 M HN 0.596 nan 8.290 nan 0.000 0.490 185 D N 0.716 121.248 120.400 0.221 0.000 2.395 185 D HA 0.235 4.875 4.640 -0.000 0.000 0.213 185 D C -0.509 175.828 176.300 0.061 0.000 1.110 185 D CA 0.368 54.459 54.000 0.152 0.000 0.835 185 D CB 0.244 41.121 40.800 0.128 0.000 0.965 185 D HN 0.370 nan 8.370 nan 0.000 0.505 186 D N 0.410 120.879 120.400 0.115 0.000 2.433 186 D HA 0.304 4.944 4.640 -0.000 0.000 0.236 186 D C -0.452 175.795 176.300 -0.088 0.000 1.026 186 D CA -0.632 53.346 54.000 -0.038 0.000 0.884 186 D CB 2.452 43.167 40.800 -0.141 0.000 1.384 186 D HN -0.175 nan 8.370 nan 0.000 0.477 187 L N 1.444 122.557 121.223 -0.183 0.000 2.282 187 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 187 L C -1.121 175.602 176.870 -0.244 0.000 1.033 187 L CA -0.586 54.192 54.840 -0.104 0.000 0.807 187 L CB 0.555 42.578 42.059 -0.060 0.000 1.209 187 L HN 0.264 nan 8.230 nan 0.000 0.423 188 Y N 3.769 124.104 120.300 0.058 0.000 2.417 188 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 188 Y C -0.085 175.882 175.900 0.113 0.000 0.961 188 Y CA -0.708 57.446 58.100 0.090 0.000 1.215 188 Y CB 1.396 39.943 38.460 0.145 0.000 1.120 188 Y HN 0.191 nan 8.280 nan 0.000 0.499 189 V N 3.315 123.328 119.914 0.166 0.000 2.347 189 V HA 0.711 4.831 4.120 -0.000 0.000 0.280 189 V C 0.364 176.585 176.094 0.212 0.000 1.021 189 V CA -0.758 61.638 62.300 0.160 0.000 0.847 189 V CB 1.342 33.216 31.823 0.085 0.000 0.990 189 V HN 0.887 nan 8.190 nan 0.000 0.444 190 G N 3.017 111.935 108.800 0.196 0.000 2.478 190 G HA2 0.658 4.618 3.960 -0.000 0.000 0.317 190 G HA3 0.658 4.618 3.960 -0.000 0.000 0.317 190 G C -0.427 174.583 174.900 0.183 0.000 1.259 190 G CA -0.344 44.870 45.100 0.189 0.000 0.933 190 G HN 0.859 nan 8.290 nan 0.000 0.478 191 S N 0.660 116.516 115.700 0.259 0.000 2.548 191 S HA 0.461 4.931 4.470 -0.000 0.000 0.286 191 S C -0.510 174.169 174.600 0.132 0.000 1.098 191 S CA -0.830 57.501 58.200 0.219 0.000 0.930 191 S CB 2.568 65.965 63.200 0.328 0.000 1.070 191 S HN 0.324 nan 8.310 nan 0.000 0.480 192 D N 1.462 121.910 120.400 0.080 0.000 2.336 192 D HA 0.238 4.878 4.640 -0.000 0.000 0.228 192 D C 0.471 176.800 176.300 0.047 0.000 1.120 192 D CA 0.119 54.144 54.000 0.041 0.000 0.839 192 D CB -0.077 40.734 40.800 0.019 0.000 0.932 192 D HN 0.542 nan 8.370 nan 0.000 0.509 193 L N 0.078 121.353 121.223 0.086 0.000 2.456 193 L HA 0.244 4.584 4.340 -0.000 0.000 0.257 193 L C 1.066 177.980 176.870 0.072 0.000 1.162 193 L CA -0.814 54.074 54.840 0.080 0.000 0.808 193 L CB 0.515 42.637 42.059 0.106 0.000 1.136 193 L HN -0.132 nan 8.230 nan 0.000 0.466 194 E N 1.201 121.436 120.200 0.058 0.000 2.413 194 E HA -0.066 4.284 4.350 -0.000 0.000 0.263 194 E C 0.920 177.569 176.600 0.082 0.000 1.015 194 E CA -0.035 56.393 56.400 0.047 0.000 0.916 194 E CB 1.114 30.836 29.700 0.038 0.000 0.947 194 E HN 0.719 nan 8.360 nan 0.000 0.440 195 I N 4.647 125.259 120.570 0.070 0.000 2.091 195 I HA -0.352 3.818 4.170 -0.000 0.000 0.240 195 I C 1.968 178.183 176.117 0.163 0.000 1.046 195 I CA 2.449 63.821 61.300 0.120 0.000 1.306 195 I CB -0.677 37.383 38.000 0.099 0.000 1.018 195 I HN 0.838 nan 8.210 nan 0.000 0.404 196 G N -0.425 108.443 108.800 0.113 0.000 2.679 196 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.222 196 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.222 196 G C 1.418 176.381 174.900 0.105 0.000 1.164 196 G CA 1.382 46.542 45.100 0.101 0.000 0.769 196 G HN 0.616 nan 8.290 nan 0.000 0.610 197 Q N -0.824 119.036 119.800 0.101 0.000 2.020 197 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 197 Q C 2.212 178.280 176.000 0.113 0.000 0.982 197 Q CA 1.431 57.286 55.803 0.087 0.000 0.838 197 Q CB -0.371 28.410 28.738 0.072 0.000 0.899 197 Q HN 0.781 nan 8.270 nan 0.000 0.423 198 H N 1.285 120.392 119.070 0.063 0.000 2.296 198 H HA -0.172 4.384 4.556 -0.000 0.000 0.291 198 H C 2.082 177.463 175.328 0.088 0.000 1.074 198 H CA 2.438 58.533 56.048 0.077 0.000 1.176 198 H CB 0.033 29.846 29.762 0.085 0.000 1.357 198 H HN 0.060 nan 8.280 nan 0.000 0.520 199 R N -0.883 119.751 120.500 0.224 0.000 2.165 199 R HA -0.199 4.141 4.340 -0.000 0.000 0.254 199 R C 2.469 178.795 176.300 0.043 0.000 1.153 199 R CA 2.059 58.243 56.100 0.139 0.000 0.971 199 R CB -1.011 29.396 30.300 0.179 0.000 0.878 199 R HN 0.444 nan 8.270 nan 0.000 0.449 200 T N 0.914 115.500 114.554 0.054 0.000 2.737 200 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 200 T C 1.700 176.419 174.700 0.030 0.000 1.038 200 T CA 1.302 63.427 62.100 0.042 0.000 1.144 200 T CB -0.134 68.761 68.868 0.045 0.000 0.866 200 T HN 0.053 nan 8.240 nan 0.000 0.434 201 K N 1.080 121.486 120.400 0.009 0.000 2.286 201 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 201 K C 1.809 178.445 176.600 0.061 0.000 1.045 201 K CA 0.932 57.234 56.287 0.025 0.000 0.935 201 K CB -0.596 31.898 32.500 -0.010 0.000 0.737 201 K HN 0.282 nan 8.250 nan 0.000 0.460 202 I N 0.018 120.561 120.570 -0.045 0.000 2.206 202 I HA -0.123 4.047 4.170 -0.000 0.000 0.239 202 I C 2.015 178.151 176.117 0.032 0.000 1.078 202 I CA 1.048 62.327 61.300 -0.036 0.000 1.367 202 I CB -1.108 36.836 38.000 -0.093 0.000 1.078 202 I HN 0.205 nan 8.210 nan 0.000 0.413 203 E N 1.256 121.479 120.200 0.039 0.000 2.267 203 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 203 E C 2.027 178.675 176.600 0.080 0.000 0.998 203 E CA 1.197 57.627 56.400 0.050 0.000 0.830 203 E CB -0.167 29.560 29.700 0.046 0.000 0.751 203 E HN 0.455 nan 8.360 nan 0.000 0.491 204 E N -0.757 119.512 120.200 0.115 0.000 2.072 204 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 204 E C 1.872 178.635 176.600 0.273 0.000 0.985 204 E CA 1.028 57.538 56.400 0.183 0.000 0.801 204 E CB -0.107 29.707 29.700 0.190 0.000 0.750 204 E HN 0.323 nan 8.360 nan 0.000 0.452 205 L N 1.202 122.562 121.223 0.229 0.000 2.049 205 L HA -0.060 4.280 4.340 -0.000 0.000 0.203 205 L C 2.241 179.115 176.870 0.006 0.000 1.074 205 L CA 1.469 56.301 54.840 -0.013 0.000 0.749 205 L CB -0.463 41.435 42.059 -0.269 0.000 0.907 205 L HN -0.006 nan 8.230 nan 0.000 0.439 206 R N -0.241 120.266 120.500 0.012 0.000 2.140 206 R HA -0.258 4.082 4.340 -0.000 0.000 0.250 206 R C 2.174 178.488 176.300 0.024 0.000 1.150 206 R CA 2.291 58.396 56.100 0.008 0.000 0.966 206 R CB -0.704 29.605 30.300 0.015 0.000 0.869 206 R HN 0.605 nan 8.270 nan 0.000 0.445 207 Q N -1.603 118.230 119.800 0.056 0.000 2.269 207 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 207 Q C 1.858 177.891 176.000 0.055 0.000 0.946 207 Q CA 0.800 56.630 55.803 0.046 0.000 0.877 207 Q CB -0.050 28.718 28.738 0.050 0.000 0.963 207 Q HN 0.466 nan 8.270 nan 0.000 0.472 208 H N 0.819 119.930 119.070 0.067 0.000 2.293 208 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 208 H C 1.710 177.126 175.328 0.147 0.000 1.082 208 H CA 1.706 57.831 56.048 0.127 0.000 1.308 208 H CB -0.204 29.658 29.762 0.167 0.000 1.375 208 H HN 0.118 nan 8.280 nan 0.000 0.495 209 L N -0.483 120.725 121.223 -0.025 0.000 1.990 209 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 209 L C 2.620 179.483 176.870 -0.011 0.000 1.072 209 L CA 1.448 56.279 54.840 -0.015 0.000 0.755 209 L CB -0.664 41.399 42.059 0.006 0.000 0.889 209 L HN 0.326 nan 8.230 nan 0.000 0.432 210 L N 0.736 121.946 121.223 -0.021 0.000 2.013 210 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 210 L C 2.738 179.579 176.870 -0.049 0.000 1.073 210 L CA 1.960 56.786 54.840 -0.023 0.000 0.753 210 L CB -0.531 41.514 42.059 -0.022 0.000 0.890 210 L HN 0.284 nan 8.230 nan 0.000 0.432 211 R N -2.148 118.281 120.500 -0.118 0.000 2.323 211 R HA -0.136 4.204 4.340 -0.000 0.000 0.198 211 R C 0.759 176.863 176.300 -0.328 0.000 0.988 211 R CA 0.846 56.812 56.100 -0.224 0.000 1.041 211 R CB -0.687 29.441 30.300 -0.286 0.000 0.926 211 R HN 0.537 nan 8.270 nan 0.000 0.476 212 W N 0.046 121.255 121.300 -0.151 0.000 2.506 212 W HA 0.342 5.002 4.660 -0.000 0.000 0.394 212 W C 0.698 177.185 176.519 -0.053 0.000 0.920 212 W CA 0.035 57.304 57.345 -0.125 0.000 2.221 212 W CB 1.475 30.799 29.460 -0.227 0.000 1.197 212 W HN 0.445 nan 8.180 nan 0.000 0.627 213 G N 0.265 109.170 108.800 0.176 0.000 3.642 213 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.205 213 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.205 213 G C 0.313 175.269 174.900 0.093 0.000 1.526 213 G CA -0.286 44.901 45.100 0.146 0.000 1.097 213 G HN -0.021 nan 8.290 nan 0.000 0.596 214 L N 2.466 123.750 121.223 0.101 0.000 2.536 214 L HA 0.408 4.748 4.340 -0.000 0.000 0.294 214 L C 0.878 177.748 176.870 0.000 0.000 1.257 214 L CA 1.240 56.106 54.840 0.043 0.000 0.850 214 L CB -0.040 42.049 42.059 0.050 0.000 1.105 214 L HN 0.725 nan 8.230 nan 0.000 0.517 215 T N -2.154 112.377 114.554 -0.040 0.000 2.879 215 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 215 T C -0.210 174.448 174.700 -0.070 0.000 0.993 215 T CA -0.840 61.232 62.100 -0.046 0.000 0.975 215 T CB 1.543 70.383 68.868 -0.047 0.000 0.981 215 T HN 0.656 nan 8.240 nan 0.000 0.439 216 T N 0.937 115.459 114.554 -0.054 0.000 2.821 216 T HA 0.425 4.775 4.350 -0.000 0.000 0.307 216 T C -1.255 173.415 174.700 -0.049 0.000 1.034 216 T CA -1.852 60.211 62.100 -0.062 0.000 0.953 216 T CB 1.211 70.049 68.868 -0.050 0.000 0.968 216 T HN 0.370 nan 8.240 nan 0.000 0.462 217 P HA -0.145 nan 4.420 nan 0.000 0.217 217 P C 0.136 177.417 177.300 -0.032 0.000 1.148 217 P CA 0.837 63.908 63.100 -0.048 0.000 0.834 217 P CB -0.196 31.468 31.700 -0.061 0.000 0.783 218 D N 1.198 121.580 120.400 -0.031 0.000 3.266 218 D HA -0.103 4.537 4.640 -0.000 0.000 0.229 218 D C 0.448 176.755 176.300 0.012 0.000 1.072 218 D CA 0.995 54.988 54.000 -0.012 0.000 1.690 218 D CB -0.977 39.817 40.800 -0.010 0.000 1.185 218 D HN 0.320 nan 8.370 nan 0.000 0.513 219 K N 0.866 121.273 120.400 0.013 0.000 3.205 219 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 219 K C 1.147 177.785 176.600 0.062 0.000 1.160 219 K CA -0.414 55.899 56.287 0.042 0.000 0.995 219 K CB 0.654 33.167 32.500 0.021 0.000 1.041 219 K HN 0.015 nan 8.250 nan 0.000 0.507 220 K N 0.851 121.280 120.400 0.048 0.000 2.227 220 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 220 K C 0.531 177.123 176.600 -0.013 0.000 1.045 220 K CA 1.942 58.195 56.287 -0.056 0.000 0.931 220 K CB -0.129 32.228 32.500 -0.239 0.000 0.721 220 K HN 0.656 nan 8.250 nan 0.000 0.469 221 H N -5.048 114.004 119.070 -0.029 0.000 2.916 221 H HA 0.301 4.856 4.556 -0.000 0.000 0.260 221 H C -1.030 174.281 175.328 -0.028 0.000 1.502 221 H CA -1.387 54.636 56.048 -0.041 0.000 1.171 221 H CB 0.969 30.698 29.762 -0.056 0.000 1.885 221 H HN -0.099 nan 8.280 nan 0.000 0.641 222 Q N 0.053 119.839 119.800 -0.024 0.000 2.687 222 Q HA 0.217 4.557 4.340 -0.000 0.000 0.305 222 Q C 0.432 176.330 176.000 -0.169 0.000 1.006 222 Q CA -0.691 55.045 55.803 -0.112 0.000 0.763 222 Q CB 2.194 30.906 28.738 -0.043 0.000 1.506 222 Q HN 0.743 nan 8.270 nan 0.000 0.459 223 K N -0.001 120.323 120.400 -0.125 0.000 2.227 223 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 223 K C -0.562 175.986 176.600 -0.086 0.000 1.045 223 K CA 1.698 57.922 56.287 -0.104 0.000 0.931 223 K CB -0.440 32.022 32.500 -0.063 0.000 0.721 223 K HN 0.485 nan 8.250 nan 0.000 0.469 224 E N 2.670 122.830 120.200 -0.067 0.000 2.223 224 E HA 0.127 4.477 4.350 -0.000 0.000 0.282 224 E C -2.347 174.226 176.600 -0.044 0.000 1.046 224 E CA -2.123 54.250 56.400 -0.045 0.000 0.857 224 E CB 0.711 30.393 29.700 -0.030 0.000 1.055 224 E HN 0.176 nan 8.360 nan 0.000 0.409 225 P HA 0.149 nan 4.420 nan 0.000 0.219 225 P C -2.220 175.075 177.300 -0.008 0.000 1.847 225 P CA -1.301 61.774 63.100 -0.041 0.000 1.059 225 P CB -0.073 31.593 31.700 -0.056 0.000 1.900 226 P HA 0.078 nan 4.420 nan 0.000 0.243 226 P C -0.026 177.266 177.300 -0.013 0.000 1.668 226 P CA -0.791 62.329 63.100 0.034 0.000 0.898 226 P CB -0.977 30.697 31.700 -0.044 0.000 1.637 227 F N -1.904 117.904 119.950 -0.237 0.000 2.738 227 F HA -0.213 4.314 4.527 -0.000 0.000 0.232 227 F C -1.378 174.149 175.800 -0.455 0.000 1.025 227 F CA -0.316 57.435 58.000 -0.415 0.000 0.895 227 F CB -2.083 36.731 39.000 -0.310 0.000 0.839 227 F HN 0.072 nan 8.300 nan 0.000 0.850 228 L N 4.200 125.117 121.223 -0.511 0.000 2.401 228 L HA 0.557 4.897 4.340 -0.000 0.000 0.263 228 L C -0.492 176.153 176.870 -0.375 0.000 1.004 228 L CA -1.257 53.317 54.840 -0.444 0.000 0.881 228 L CB 0.375 42.242 42.059 -0.319 0.000 1.219 228 L HN 0.386 nan 8.230 nan 0.000 0.441 229 W N 4.736 125.986 121.300 -0.083 0.000 2.253 229 W HA 0.101 4.761 4.660 -0.000 0.000 0.348 229 W C 1.081 177.479 176.519 -0.200 0.000 1.267 229 W CA -0.331 56.983 57.345 -0.051 0.000 1.298 229 W CB 0.157 29.605 29.460 -0.021 0.000 1.181 229 W HN 0.351 nan 8.180 nan 0.000 0.585 230 M N 2.270 121.983 119.600 0.190 0.000 2.061 230 M HA 0.108 4.588 4.480 -0.000 0.000 0.266 230 M C 1.318 177.643 176.300 0.042 0.000 1.284 230 M CA 0.285 55.624 55.300 0.064 0.000 1.112 230 M CB -0.536 32.263 32.600 0.333 0.000 1.365 230 M HN 0.663 nan 8.290 nan 0.000 0.453 231 G N -0.038 108.803 108.800 0.069 0.000 2.707 231 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.231 231 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.231 231 G C -0.686 174.294 174.900 0.132 0.000 1.246 231 G CA -0.265 44.886 45.100 0.085 0.000 0.852 231 G HN 0.643 nan 8.290 nan 0.000 0.584 232 Y N 1.057 121.375 120.300 0.030 0.000 2.854 232 Y HA 0.048 4.598 4.550 -0.000 0.000 0.372 232 Y C 1.031 176.953 175.900 0.037 0.000 1.330 232 Y CA 0.452 58.574 58.100 0.036 0.000 1.765 232 Y CB -0.287 38.186 38.460 0.022 0.000 1.277 232 Y HN 0.421 nan 8.280 nan 0.000 0.498 233 E N 6.263 126.620 120.200 0.262 0.000 2.102 233 E HA 0.335 4.685 4.350 -0.000 0.000 0.263 233 E C -0.949 175.575 176.600 -0.126 0.000 0.894 233 E CA -0.490 55.945 56.400 0.058 0.000 0.746 233 E CB 1.111 30.837 29.700 0.044 0.000 1.129 233 E HN 0.508 nan 8.360 nan 0.000 0.416 234 L N 2.788 123.899 121.223 -0.186 0.000 2.360 234 L HA 0.411 4.751 4.340 -0.000 0.000 0.271 234 L C 0.239 176.648 176.870 -0.768 0.000 1.057 234 L CA -0.831 53.866 54.840 -0.238 0.000 0.803 234 L CB 0.912 42.973 42.059 0.003 0.000 1.207 234 L HN 0.518 nan 8.230 nan 0.000 0.445 235 H N 2.242 121.056 119.070 -0.427 0.000 2.336 235 H HA 0.167 4.723 4.556 -0.000 0.000 0.230 235 H C -1.908 172.876 175.328 -0.906 0.000 1.426 235 H CA -1.567 54.197 56.048 -0.473 0.000 1.359 235 H CB 0.658 30.320 29.762 -0.167 0.000 1.555 235 H HN 0.418 nan 8.280 nan 0.000 0.512 236 P HA -0.151 nan 4.420 nan 0.000 0.229 236 P C 0.484 177.489 177.300 -0.491 0.000 1.150 236 P CA 1.035 63.256 63.100 -1.465 0.000 0.765 236 P CB 0.271 31.320 31.700 -1.084 0.000 0.783 237 D N -0.513 119.733 120.400 -0.257 0.000 2.333 237 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 237 D C 1.395 177.708 176.300 0.023 0.000 0.984 237 D CA 0.626 54.577 54.000 -0.081 0.000 0.873 237 D CB -0.549 40.212 40.800 -0.065 0.000 0.935 237 D HN 0.173 nan 8.370 nan 0.000 0.521 238 K N -0.452 119.986 120.400 0.063 0.000 2.387 238 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 238 K C -0.230 176.612 176.600 0.404 0.000 1.022 238 K CA -0.371 56.026 56.287 0.182 0.000 1.128 238 K CB 0.186 32.788 32.500 0.171 0.000 0.853 238 K HN 0.220 nan 8.250 nan 0.000 0.523 239 W N 3.291 124.617 121.300 0.044 0.000 2.546 239 W HA 0.016 4.676 4.660 -0.000 0.000 0.323 239 W C 0.437 176.976 176.519 0.033 0.000 1.272 239 W CA -0.198 57.173 57.345 0.044 0.000 1.404 239 W CB 0.506 29.976 29.460 0.016 0.000 1.411 239 W HN 0.018 nan 8.180 nan 0.000 0.480 240 T N -0.623 114.071 114.554 0.233 0.000 2.883 240 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 240 T C -0.355 174.395 174.700 0.082 0.000 1.117 240 T CA -1.011 61.173 62.100 0.139 0.000 1.006 240 T CB 1.337 70.273 68.868 0.114 0.000 1.191 240 T HN -0.060 nan 8.240 nan 0.000 0.508 241 V N 2.993 122.952 119.914 0.076 0.000 2.644 241 V HA 0.164 4.284 4.120 -0.000 0.000 0.305 241 V C 0.859 176.976 176.094 0.038 0.000 1.053 241 V CA -0.011 62.327 62.300 0.063 0.000 1.186 241 V CB -0.620 31.248 31.823 0.076 0.000 0.895 241 V HN 1.067 nan 8.190 nan 0.000 0.490 242 Q N 7.850 127.661 119.800 0.019 0.000 2.318 242 Q HA 0.534 4.873 4.340 -0.000 0.000 0.222 242 Q C -2.307 173.693 176.000 -0.001 0.000 1.003 242 Q CA -1.731 54.069 55.803 -0.005 0.000 0.936 242 Q CB -0.368 28.345 28.738 -0.041 0.000 1.204 242 Q HN 0.571 nan 8.270 nan 0.000 0.524 243 P HA 0.212 nan 4.420 nan 0.000 0.282 243 P C -1.214 176.024 177.300 -0.104 0.000 1.274 243 P CA -0.279 62.794 63.100 -0.045 0.000 0.770 243 P CB 0.598 32.274 31.700 -0.041 0.000 0.867 244 I N 4.912 125.403 120.570 -0.132 0.000 2.782 244 I HA 0.237 4.407 4.170 -0.000 0.000 0.279 244 I C -1.564 174.421 176.117 -0.220 0.000 1.247 244 I CA -1.117 59.998 61.300 -0.309 0.000 1.062 244 I CB 0.756 38.568 38.000 -0.314 0.000 1.421 244 I HN -0.036 nan 8.210 nan 0.000 0.558 245 V N 6.264 126.071 119.914 -0.177 0.000 2.604 245 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 245 V C 0.546 176.604 176.094 -0.059 0.000 1.043 245 V CA -0.808 61.445 62.300 -0.079 0.000 0.888 245 V CB 1.972 33.775 31.823 -0.033 0.000 0.995 245 V HN 0.468 nan 8.190 nan 0.000 0.429 246 L N 4.218 125.449 121.223 0.014 0.000 2.456 246 L HA 0.411 4.751 4.340 -0.000 0.000 0.246 246 L C -2.209 174.728 176.870 0.111 0.000 1.238 246 L CA -1.526 53.357 54.840 0.071 0.000 0.826 246 L CB -0.278 41.852 42.059 0.118 0.000 1.150 246 L HN 0.414 nan 8.230 nan 0.000 0.514 247 P HA 0.240 nan 4.420 nan 0.000 0.296 247 P C -1.096 176.377 177.300 0.289 0.000 1.306 247 P CA -0.514 62.727 63.100 0.235 0.000 0.818 247 P CB 1.079 32.967 31.700 0.313 0.000 0.969 248 E N 3.237 123.492 120.200 0.092 0.000 2.289 248 E HA 0.212 4.562 4.350 -0.000 0.000 0.278 248 E C -0.702 175.738 176.600 -0.266 0.000 1.032 248 E CA -0.331 56.073 56.400 0.007 0.000 0.854 248 E CB 0.474 30.165 29.700 -0.015 0.000 1.046 248 E HN 0.293 nan 8.360 nan 0.000 0.409 249 K N 3.625 123.638 120.400 -0.645 0.000 2.498 249 K HA 0.160 4.480 4.320 -0.000 0.000 0.254 249 K C -0.227 175.858 176.600 -0.859 0.000 0.933 249 K CA -0.825 54.858 56.287 -1.006 0.000 0.806 249 K CB 1.658 33.051 32.500 -1.844 0.000 1.301 249 K HN 0.469 nan 8.250 nan 0.000 0.432 250 D N 0.858 120.952 120.400 -0.511 0.000 2.088 250 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 250 D C 0.477 176.581 176.300 -0.326 0.000 0.983 250 D CA 1.627 55.437 54.000 -0.317 0.000 0.846 250 D CB 0.044 40.725 40.800 -0.197 0.000 0.992 250 D HN 0.516 nan 8.370 nan 0.000 0.448 251 S N -0.595 114.938 115.700 -0.279 0.000 2.456 251 S HA 0.417 4.887 4.470 -0.000 0.000 0.316 251 S C -0.926 173.645 174.600 -0.047 0.000 1.089 251 S CA -0.913 57.212 58.200 -0.126 0.000 1.101 251 S CB 0.686 63.858 63.200 -0.046 0.000 0.995 251 S HN 0.215 nan 8.310 nan 0.000 0.468 252 W N 2.569 123.874 121.300 0.008 0.000 2.349 252 W HA 0.435 5.095 4.660 -0.000 0.000 0.309 252 W C 0.873 177.398 176.519 0.010 0.000 1.083 252 W CA -0.862 56.489 57.345 0.010 0.000 1.224 252 W CB 1.788 31.256 29.460 0.012 0.000 1.256 252 W HN 0.803 nan 8.180 nan 0.000 0.461 253 T N -1.344 113.388 114.554 0.296 0.000 2.881 253 T HA 0.191 4.541 4.350 -0.000 0.000 0.278 253 T C 0.878 175.631 174.700 0.089 0.000 0.982 253 T CA -0.806 61.384 62.100 0.150 0.000 0.989 253 T CB 1.375 70.310 68.868 0.112 0.000 1.058 253 T HN 0.212 nan 8.240 nan 0.000 0.529 254 V N 1.428 121.373 119.914 0.052 0.000 2.392 254 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 254 V C 2.900 178.995 176.094 0.003 0.000 1.059 254 V CA 2.052 64.362 62.300 0.017 0.000 1.051 254 V CB -1.216 30.616 31.823 0.016 0.000 0.658 254 V HN 0.921 nan 8.190 nan 0.000 0.455 255 N N 0.644 119.358 118.700 0.022 0.000 2.028 255 N HA -0.202 4.538 4.740 -0.000 0.000 0.194 255 N C 1.627 177.140 175.510 0.006 0.000 1.050 255 N CA 2.069 55.131 53.050 0.019 0.000 0.848 255 N CB -0.483 38.025 38.487 0.035 0.000 1.038 255 N HN 0.456 nan 8.380 nan 0.000 0.423 256 D N 1.093 121.516 120.400 0.039 0.000 2.192 256 D HA -0.234 4.406 4.640 -0.000 0.000 0.189 256 D C 1.979 178.188 176.300 -0.153 0.000 1.007 256 D CA 1.283 55.299 54.000 0.027 0.000 0.859 256 D CB -0.495 40.435 40.800 0.217 0.000 0.936 256 D HN 0.446 nan 8.370 nan 0.000 0.447 257 I N 0.587 121.029 120.570 -0.214 0.000 2.226 257 I HA -0.326 3.843 4.170 -0.000 0.000 0.245 257 I C 2.374 178.394 176.117 -0.161 0.000 1.100 257 I CA 1.291 62.410 61.300 -0.301 0.000 1.374 257 I CB -0.037 37.808 38.000 -0.259 0.000 1.057 257 I HN 0.007 nan 8.210 nan 0.000 0.413 258 Q N 0.912 120.660 119.800 -0.087 0.000 2.029 258 Q HA -0.300 4.040 4.340 -0.000 0.000 0.209 258 Q C 2.191 178.170 176.000 -0.034 0.000 0.999 258 Q CA 2.673 58.448 55.803 -0.047 0.000 0.857 258 Q CB -0.188 28.537 28.738 -0.022 0.000 0.926 258 Q HN 0.547 nan 8.270 nan 0.000 0.415 259 K N 0.338 120.724 120.400 -0.023 0.000 2.001 259 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 259 K C 2.107 178.710 176.600 0.005 0.000 1.050 259 K CA 1.450 57.739 56.287 0.004 0.000 0.934 259 K CB -0.547 31.963 32.500 0.017 0.000 0.718 259 K HN 0.121 nan 8.250 nan 0.000 0.443 260 L N 1.572 122.765 121.223 -0.050 0.000 2.137 260 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 260 L C 1.913 178.769 176.870 -0.024 0.000 1.085 260 L CA 1.580 56.383 54.840 -0.061 0.000 0.760 260 L CB -0.256 41.662 42.059 -0.234 0.000 0.893 260 L HN -0.028 nan 8.230 nan 0.000 0.434 261 V N -0.383 119.506 119.914 -0.042 0.000 2.719 261 V HA -0.006 4.114 4.120 -0.000 0.000 0.252 261 V C 2.520 178.620 176.094 0.011 0.000 1.065 261 V CA 1.269 63.555 62.300 -0.024 0.000 1.086 261 V CB -1.184 30.616 31.823 -0.039 0.000 0.700 261 V HN 0.599 nan 8.190 nan 0.000 0.467 262 G N -0.027 108.793 108.800 0.032 0.000 2.395 262 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.214 262 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.214 262 G C 1.621 176.592 174.900 0.118 0.000 1.177 262 G CA 0.263 45.401 45.100 0.063 0.000 0.794 262 G HN 0.337 nan 8.290 nan 0.000 0.532 263 K N 0.472 120.976 120.400 0.173 0.000 2.059 263 K HA -0.073 4.247 4.320 -0.000 0.000 0.212 263 K C 2.513 179.226 176.600 0.188 0.000 1.050 263 K CA 0.955 57.452 56.287 0.350 0.000 0.927 263 K CB -0.716 32.056 32.500 0.453 0.000 0.714 263 K HN 0.334 nan 8.250 nan 0.000 0.447 264 L N 1.314 122.620 121.223 0.139 0.000 2.017 264 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 264 L C 2.502 179.307 176.870 -0.108 0.000 1.073 264 L CA 1.111 55.964 54.840 0.022 0.000 0.745 264 L CB -0.626 41.464 42.059 0.052 0.000 0.894 264 L HN 0.299 nan 8.230 nan 0.000 0.432 265 N N -0.474 118.195 118.700 -0.052 0.000 2.223 265 N HA -0.248 4.492 4.740 -0.000 0.000 0.185 265 N C 1.830 177.249 175.510 -0.152 0.000 1.016 265 N CA 1.376 54.376 53.050 -0.084 0.000 0.863 265 N CB -0.069 38.401 38.487 -0.028 0.000 0.983 265 N HN 0.383 nan 8.380 nan 0.000 0.429 266 W N 1.754 122.891 121.300 -0.273 0.000 2.407 266 W HA 0.085 4.745 4.660 -0.000 0.000 0.305 266 W C 2.486 178.661 176.519 -0.573 0.000 1.196 266 W CA 1.974 59.111 57.345 -0.346 0.000 1.311 266 W CB -0.688 28.580 29.460 -0.319 0.000 1.135 266 W HN 0.109 nan 8.180 nan 0.000 0.514 267 A N 0.314 122.569 122.820 -0.941 0.000 1.948 267 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 267 A C 2.042 179.191 177.584 -0.725 0.000 1.177 267 A CA 2.709 54.033 52.037 -1.188 0.000 0.636 267 A CB -1.684 16.667 19.000 -1.082 0.000 0.815 267 A HN 0.441 nan 8.150 nan 0.000 0.449 268 S N -0.586 114.820 115.700 -0.490 0.000 2.547 268 S HA -0.251 4.219 4.470 -0.000 0.000 0.255 268 S C 1.507 175.840 174.600 -0.445 0.000 0.977 268 S CA 1.623 59.617 58.200 -0.344 0.000 0.960 268 S CB -0.549 62.497 63.200 -0.258 0.000 0.746 268 S HN 0.750 nan 8.310 nan 0.000 0.532 269 Q N -0.396 118.995 119.800 -0.681 0.000 2.396 269 Q HA 0.364 4.704 4.340 -0.000 0.000 0.209 269 Q C 1.751 177.358 176.000 -0.654 0.000 0.906 269 Q CA 0.626 55.933 55.803 -0.828 0.000 0.927 269 Q CB 0.056 28.003 28.738 -1.319 0.000 1.069 269 Q HN 0.634 nan 8.270 nan 0.000 0.523 270 I N -1.049 119.196 120.570 -0.541 0.000 3.339 270 I HA -0.014 4.156 4.170 -0.000 0.000 0.285 270 I C -0.272 175.661 176.117 -0.307 0.000 1.201 270 I CA 0.350 61.391 61.300 -0.431 0.000 1.434 270 I CB 0.667 38.275 38.000 -0.655 0.000 1.152 270 I HN 0.027 nan 8.210 nan 0.000 0.443 271 Y N 2.187 122.375 120.300 -0.188 0.000 2.686 271 Y HA 0.319 4.869 4.550 -0.000 0.000 0.331 271 Y C -1.776 174.027 175.900 -0.161 0.000 0.996 271 Y CA -3.697 54.321 58.100 -0.138 0.000 1.293 271 Y CB -0.138 38.277 38.460 -0.074 0.000 1.092 271 Y HN -0.040 nan 8.280 nan 0.000 0.524 272 P HA -0.061 nan 4.420 nan 0.000 0.231 272 P C 1.187 178.467 177.300 -0.034 0.000 1.158 272 P CA 1.019 64.077 63.100 -0.070 0.000 0.763 272 P CB 0.344 31.992 31.700 -0.087 0.000 0.805 273 G N -0.362 108.438 108.800 0.000 0.000 2.985 273 G HA2 0.130 4.090 3.960 -0.000 0.000 0.209 273 G HA3 0.130 4.090 3.960 -0.000 0.000 0.209 273 G C 0.695 175.593 174.900 -0.004 0.000 1.165 273 G CA -0.195 44.901 45.100 -0.007 0.000 0.776 273 G HN 0.238 nan 8.290 nan 0.000 0.541 274 I N 0.224 120.798 120.570 0.006 0.000 2.612 274 I HA 0.373 4.542 4.170 -0.000 0.000 0.295 274 I C 0.026 176.133 176.117 -0.016 0.000 1.011 274 I CA -0.372 60.933 61.300 0.008 0.000 1.326 274 I CB 1.624 39.644 38.000 0.033 0.000 1.427 274 I HN -0.094 nan 8.210 nan 0.000 0.537 275 K N 3.043 123.437 120.400 -0.010 0.000 2.444 275 K HA 0.571 4.891 4.320 -0.000 0.000 0.252 275 K C -0.048 176.542 176.600 -0.017 0.000 0.993 275 K CA -0.629 55.647 56.287 -0.019 0.000 0.847 275 K CB 2.789 35.280 32.500 -0.015 0.000 1.340 275 K HN 0.490 nan 8.250 nan 0.000 0.446 276 V N -2.661 117.238 119.914 -0.023 0.000 3.221 276 V HA 0.002 4.122 4.120 -0.000 0.000 0.254 276 V C 1.579 177.657 176.094 -0.027 0.000 1.586 276 V CA -0.293 61.991 62.300 -0.025 0.000 1.074 276 V CB 0.027 31.832 31.823 -0.029 0.000 0.912 276 V HN 0.691 nan 8.190 nan 0.000 0.426 277 R N 2.076 122.561 120.500 -0.025 0.000 2.168 277 R HA -0.354 3.986 4.340 -0.000 0.000 0.242 277 R C 2.111 178.399 176.300 -0.021 0.000 1.123 277 R CA 2.618 58.705 56.100 -0.022 0.000 0.928 277 R CB -1.588 28.701 30.300 -0.019 0.000 0.873 277 R HN 0.701 nan 8.270 nan 0.000 0.434 278 Q N 0.521 120.311 119.800 -0.017 0.000 2.234 278 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 278 Q C 2.236 178.223 176.000 -0.022 0.000 0.980 278 Q CA 1.136 56.930 55.803 -0.015 0.000 0.869 278 Q CB 0.010 28.743 28.738 -0.009 0.000 0.912 278 Q HN 0.492 nan 8.270 nan 0.000 0.436 279 L N -0.514 120.691 121.223 -0.030 0.000 2.168 279 L HA -0.081 4.259 4.340 -0.000 0.000 0.203 279 L C 2.495 179.332 176.870 -0.054 0.000 1.078 279 L CA 1.146 55.956 54.840 -0.050 0.000 0.780 279 L CB -0.254 41.769 42.059 -0.060 0.000 0.939 279 L HN 0.367 nan 8.230 nan 0.000 0.451 280 S N 0.450 116.125 115.700 -0.042 0.000 2.355 280 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 280 S C 1.936 176.518 174.600 -0.030 0.000 1.031 280 S CA 1.218 59.395 58.200 -0.038 0.000 0.993 280 S CB -0.521 62.660 63.200 -0.031 0.000 0.859 280 S HN 0.510 nan 8.310 nan 0.000 0.453 281 K N 0.949 121.335 120.400 -0.024 0.000 2.189 281 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 281 K C 1.926 178.516 176.600 -0.017 0.000 1.046 281 K CA 1.592 57.869 56.287 -0.017 0.000 0.928 281 K CB -0.832 31.660 32.500 -0.013 0.000 0.720 281 K HN 0.398 nan 8.250 nan 0.000 0.458 282 L N 1.108 122.317 121.223 -0.022 0.000 2.549 282 L HA 0.029 4.369 4.340 -0.000 0.000 0.230 282 L C 1.397 178.255 176.870 -0.020 0.000 1.162 282 L CA 1.307 56.135 54.840 -0.021 0.000 0.834 282 L CB -0.037 42.003 42.059 -0.032 0.000 0.947 282 L HN 0.300 nan 8.230 nan 0.000 0.452 283 L N -2.395 118.815 121.223 -0.022 0.000 2.817 283 L HA 0.198 4.538 4.340 -0.000 0.000 0.248 283 L C 2.051 178.914 176.870 -0.012 0.000 1.133 283 L CA -0.213 54.615 54.840 -0.019 0.000 0.935 283 L CB -0.066 41.977 42.059 -0.026 0.000 1.266 283 L HN 0.023 nan 8.230 nan 0.000 0.535 284 R N 1.650 122.143 120.500 -0.011 0.000 2.244 284 R HA -0.118 4.222 4.340 -0.000 0.000 0.252 284 R C 1.344 177.641 176.300 -0.005 0.000 1.177 284 R CA 1.176 57.270 56.100 -0.008 0.000 1.004 284 R CB -0.585 29.710 30.300 -0.008 0.000 0.873 284 R HN 0.362 nan 8.270 nan 0.000 0.469 285 G N -2.031 106.767 108.800 -0.004 0.000 2.447 285 G HA2 0.098 4.057 3.960 -0.000 0.000 0.269 285 G HA3 0.098 4.057 3.960 -0.000 0.000 0.269 285 G C -0.072 174.827 174.900 -0.000 0.000 1.455 285 G CA 0.430 45.529 45.100 -0.001 0.000 1.061 285 G HN 0.373 nan 8.290 nan 0.000 0.545 286 T N -2.787 111.768 114.554 0.002 0.000 3.604 286 T HA 0.349 4.699 4.350 -0.000 0.000 0.305 286 T C 0.204 174.907 174.700 0.005 0.000 0.978 286 T CA -0.482 61.620 62.100 0.003 0.000 0.999 286 T CB -0.084 68.786 68.868 0.003 0.000 1.204 286 T HN 0.437 nan 8.240 nan 0.000 0.476 287 K N 1.286 121.689 120.400 0.006 0.000 2.234 287 K HA 0.650 4.970 4.320 -0.000 0.000 0.251 287 K C 1.251 177.857 176.600 0.010 0.000 1.011 287 K CA -0.254 56.038 56.287 0.009 0.000 0.889 287 K CB 0.289 32.795 32.500 0.010 0.000 1.011 287 K HN 0.408 nan 8.250 nan 0.000 0.505 288 A N 0.797 123.625 122.820 0.012 0.000 2.250 288 A HA 0.050 4.369 4.320 -0.000 0.000 0.284 288 A C 1.027 178.621 177.584 0.016 0.000 1.269 288 A CA 0.494 52.539 52.037 0.014 0.000 0.834 288 A CB -0.111 18.898 19.000 0.015 0.000 1.146 288 A HN 0.697 nan 8.150 nan 0.000 0.509 289 L N -2.709 118.525 121.223 0.018 0.000 2.766 289 L HA 0.037 4.376 4.340 -0.000 0.000 0.241 289 L C 2.023 178.910 176.870 0.029 0.000 1.080 289 L CA 0.833 55.685 54.840 0.021 0.000 0.909 289 L CB -0.097 41.973 42.059 0.019 0.000 1.277 289 L HN 0.757 nan 8.230 nan 0.000 0.510 290 T N -0.640 113.930 114.554 0.027 0.000 3.085 290 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 290 T C 0.732 175.453 174.700 0.036 0.000 1.127 290 T CA 0.284 62.403 62.100 0.031 0.000 1.103 290 T CB -0.066 68.816 68.868 0.025 0.000 0.921 290 T HN 0.177 nan 8.240 nan 0.000 0.510 291 E N 1.795 122.015 120.200 0.034 0.000 2.376 291 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 291 E C -0.838 175.793 176.600 0.051 0.000 1.009 291 E CA -0.233 56.188 56.400 0.036 0.000 0.902 291 E CB 0.603 30.320 29.700 0.029 0.000 0.972 291 E HN 0.012 nan 8.360 nan 0.000 0.439 292 V N 6.858 126.806 119.914 0.056 0.000 2.465 292 V HA 0.325 4.445 4.120 -0.000 0.000 0.279 292 V C 0.408 176.548 176.094 0.076 0.000 1.045 292 V CA -0.247 62.101 62.300 0.080 0.000 0.938 292 V CB 0.790 32.655 31.823 0.071 0.000 0.986 292 V HN 0.545 nan 8.190 nan 0.000 0.467 293 I N 4.673 125.303 120.570 0.101 0.000 2.828 293 I HA 0.823 4.993 4.170 -0.000 0.000 0.302 293 I C -2.706 173.481 176.117 0.116 0.000 1.101 293 I CA -2.217 59.133 61.300 0.083 0.000 1.031 293 I CB 2.955 40.987 38.000 0.054 0.000 1.231 293 I HN 0.445 nan 8.210 nan 0.000 0.427 294 P HA 0.336 nan 4.420 nan 0.000 0.284 294 P C -0.096 177.257 177.300 0.088 0.000 1.287 294 P CA -0.731 62.431 63.100 0.104 0.000 0.824 294 P CB 1.345 33.088 31.700 0.071 0.000 1.180 295 L N -0.833 120.449 121.223 0.098 0.000 2.309 295 L HA 0.336 4.676 4.340 -0.000 0.000 0.225 295 L C 0.482 177.376 176.870 0.040 0.000 1.209 295 L CA -0.002 54.881 54.840 0.071 0.000 0.822 295 L CB -1.107 40.998 42.059 0.077 0.000 1.148 295 L HN 0.620 nan 8.230 nan 0.000 0.591 296 T N -5.034 109.537 114.554 0.029 0.000 2.716 296 T HA 0.353 4.703 4.350 -0.000 0.000 0.286 296 T C 0.624 175.335 174.700 0.018 0.000 1.052 296 T CA -0.349 61.762 62.100 0.018 0.000 1.024 296 T CB 1.285 70.157 68.868 0.007 0.000 1.349 296 T HN 0.735 nan 8.240 nan 0.000 0.525 297 E N 1.086 121.293 120.200 0.013 0.000 2.054 297 E HA -0.247 4.103 4.350 -0.000 0.000 0.225 297 E C 1.113 177.722 176.600 0.014 0.000 1.048 297 E CA 2.307 58.714 56.400 0.012 0.000 0.899 297 E CB -0.196 29.509 29.700 0.008 0.000 0.801 297 E HN 0.803 nan 8.360 nan 0.000 0.495 298 E N 0.024 120.231 120.200 0.011 0.000 2.437 298 E HA 0.274 4.624 4.350 -0.000 0.000 0.195 298 E C 1.156 177.765 176.600 0.015 0.000 1.029 298 E CA 0.136 56.544 56.400 0.013 0.000 0.948 298 E CB 0.697 30.402 29.700 0.009 0.000 1.082 298 E HN 0.248 nan 8.360 nan 0.000 0.456 299 A N 2.241 125.070 122.820 0.016 0.000 1.842 299 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 299 A C 2.042 179.644 177.584 0.030 0.000 1.206 299 A CA 1.352 53.397 52.037 0.014 0.000 0.630 299 A CB -0.309 18.701 19.000 0.016 0.000 0.839 299 A HN 0.124 nan 8.150 nan 0.000 0.447 300 E N -0.381 119.848 120.200 0.048 0.000 2.273 300 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 300 E C 1.920 178.549 176.600 0.048 0.000 1.002 300 E CA 0.795 57.234 56.400 0.065 0.000 0.828 300 E CB -0.406 29.334 29.700 0.067 0.000 0.747 300 E HN 0.670 nan 8.360 nan 0.000 0.491 301 L N 0.835 122.078 121.223 0.033 0.000 1.993 301 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 301 L C 2.406 179.290 176.870 0.024 0.000 1.074 301 L CA 1.155 56.010 54.840 0.025 0.000 0.746 301 L CB -0.115 41.955 42.059 0.018 0.000 0.896 301 L HN -0.032 nan 8.230 nan 0.000 0.435 302 E N -0.144 120.067 120.200 0.019 0.000 2.085 302 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 302 E C 2.027 178.642 176.600 0.025 0.000 0.994 302 E CA 1.290 57.699 56.400 0.015 0.000 0.801 302 E CB -0.507 29.195 29.700 0.005 0.000 0.743 302 E HN 0.298 nan 8.360 nan 0.000 0.453 303 L N 0.536 121.778 121.223 0.032 0.000 2.083 303 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 303 L C 2.079 178.987 176.870 0.064 0.000 1.083 303 L CA 2.137 57.007 54.840 0.050 0.000 0.752 303 L CB -0.576 41.525 42.059 0.070 0.000 0.899 303 L HN 0.040 nan 8.230 nan 0.000 0.433 304 A N -0.756 122.099 122.820 0.057 0.000 1.935 304 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 304 A C 2.128 179.733 177.584 0.035 0.000 1.178 304 A CA 1.022 53.090 52.037 0.050 0.000 0.640 304 A CB -0.549 18.479 19.000 0.046 0.000 0.825 304 A HN 0.567 nan 8.150 nan 0.000 0.447 305 E N 1.257 121.474 120.200 0.027 0.000 2.023 305 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 305 E C 1.701 178.309 176.600 0.014 0.000 1.003 305 E CA 2.033 58.443 56.400 0.016 0.000 0.809 305 E CB -0.532 29.175 29.700 0.013 0.000 0.755 305 E HN 0.490 nan 8.360 nan 0.000 0.449 306 N N 0.469 119.183 118.700 0.024 0.000 2.025 306 N HA -0.180 4.560 4.740 -0.000 0.000 0.194 306 N C 1.845 177.378 175.510 0.039 0.000 1.044 306 N CA 1.501 54.570 53.050 0.032 0.000 0.851 306 N CB -0.442 38.076 38.487 0.053 0.000 1.036 306 N HN 0.199 nan 8.380 nan 0.000 0.422 307 R N 0.583 121.115 120.500 0.054 0.000 2.407 307 R HA -0.188 4.152 4.340 -0.000 0.000 0.241 307 R C 1.470 177.789 176.300 0.031 0.000 1.180 307 R CA 1.128 57.263 56.100 0.058 0.000 1.048 307 R CB 0.125 30.463 30.300 0.063 0.000 0.847 307 R HN 0.232 nan 8.270 nan 0.000 0.488 308 E N 0.305 120.512 120.200 0.011 0.000 2.207 308 E HA -0.016 4.334 4.350 -0.000 0.000 0.197 308 E C 1.470 178.042 176.600 -0.048 0.000 0.914 308 E CA 0.427 56.821 56.400 -0.009 0.000 0.914 308 E CB -0.346 29.351 29.700 -0.004 0.000 0.893 308 E HN 0.274 nan 8.360 nan 0.000 0.479 309 I N 1.022 121.553 120.570 -0.066 0.000 2.953 309 I HA -0.102 4.068 4.170 -0.000 0.000 0.271 309 I C 1.524 177.464 176.117 -0.295 0.000 1.286 309 I CA 0.756 61.970 61.300 -0.143 0.000 1.449 309 I CB 0.120 38.049 38.000 -0.119 0.000 1.086 309 I HN 0.226 nan 8.210 nan 0.000 0.483 310 L N -0.141 120.981 121.223 -0.168 0.000 2.693 310 L HA 0.150 4.490 4.340 -0.000 0.000 0.235 310 L C 1.431 178.284 176.870 -0.027 0.000 1.127 310 L CA 0.090 54.853 54.840 -0.127 0.000 0.914 310 L CB -0.143 41.984 42.059 0.113 0.000 1.193 310 L HN 0.042 nan 8.230 nan 0.000 0.502 311 K N 0.638 121.014 120.400 -0.039 0.000 2.455 311 K HA 0.256 4.576 4.320 -0.000 0.000 0.206 311 K C -0.710 175.890 176.600 -0.001 0.000 1.027 311 K CA -0.032 56.255 56.287 0.001 0.000 1.113 311 K CB 0.436 32.941 32.500 0.008 0.000 0.850 311 K HN 0.288 nan 8.250 nan 0.000 0.503 312 E N 2.207 122.389 120.200 -0.031 0.000 2.260 312 E HA 0.223 4.573 4.350 -0.000 0.000 0.266 312 E C -2.495 174.105 176.600 -0.001 0.000 0.887 312 E CA -2.123 54.272 56.400 -0.008 0.000 0.777 312 E CB 1.653 31.342 29.700 -0.018 0.000 1.205 312 E HN 0.152 nan 8.360 nan 0.000 0.414 313 P HA -0.117 nan 4.420 nan 0.000 0.271 313 P C 0.061 177.419 177.300 0.096 0.000 1.212 313 P CA -0.115 63.051 63.100 0.111 0.000 0.788 313 P CB 0.669 32.433 31.700 0.107 0.000 0.865 314 V N 2.127 122.138 119.914 0.163 0.000 3.214 314 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 314 V C 0.412 176.547 176.094 0.068 0.000 1.078 314 V CA -0.233 62.140 62.300 0.122 0.000 1.077 314 V CB 0.698 32.656 31.823 0.224 0.000 1.121 314 V HN 0.882 nan 8.190 nan 0.000 0.468 315 H N 1.700 120.785 119.070 0.024 0.000 2.737 315 H HA 0.607 5.163 4.556 -0.000 0.000 0.358 315 H C 0.649 175.932 175.328 -0.074 0.000 1.187 315 H CA -0.408 55.622 56.048 -0.030 0.000 1.221 315 H CB 1.784 31.565 29.762 0.032 0.000 1.799 315 H HN 1.330 nan 8.280 nan 0.000 0.568 316 G N 0.326 109.172 108.800 0.076 0.000 2.179 316 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.260 316 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.260 316 G C 0.168 174.895 174.900 -0.288 0.000 0.977 316 G CA 0.277 45.430 45.100 0.087 0.000 0.641 316 G HN 0.681 nan 8.290 nan 0.000 0.533 317 V N 0.704 120.311 119.914 -0.511 0.000 2.313 317 V HA 0.583 4.703 4.120 -0.000 0.000 0.252 317 V C 0.083 175.839 176.094 -0.563 0.000 1.112 317 V CA -0.693 61.399 62.300 -0.347 0.000 0.984 317 V CB -0.854 30.884 31.823 -0.141 0.000 1.157 317 V HN 0.270 nan 8.190 nan 0.000 0.493 318 Y N 2.131 122.514 120.300 0.138 0.000 2.509 318 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 318 Y C -0.158 175.845 175.900 0.171 0.000 1.038 318 Y CA -1.263 56.933 58.100 0.161 0.000 1.089 318 Y CB 1.937 40.467 38.460 0.117 0.000 1.241 318 Y HN 0.548 nan 8.280 nan 0.000 0.468 319 Y N 3.132 123.601 120.300 0.283 0.000 2.585 319 Y HA 0.125 4.675 4.550 -0.000 0.000 0.354 319 Y C -0.176 175.800 175.900 0.128 0.000 1.024 319 Y CA -0.790 57.421 58.100 0.185 0.000 1.321 319 Y CB 0.010 38.649 38.460 0.299 0.000 1.151 319 Y HN 0.504 nan 8.280 nan 0.000 0.525 320 D N 8.629 128.725 120.400 -0.506 0.000 2.336 320 D HA 0.164 4.804 4.640 -0.000 0.000 0.249 320 D C -2.109 173.688 176.300 -0.839 0.000 1.213 320 D CA -2.181 51.544 54.000 -0.458 0.000 0.870 320 D CB 1.860 42.517 40.800 -0.238 0.000 1.076 320 D HN 0.382 nan 8.370 nan 0.000 0.483 321 P HA -0.046 nan 4.420 nan 0.000 0.237 321 P C 1.211 178.400 177.300 -0.186 0.000 1.178 321 P CA 0.465 63.339 63.100 -0.377 0.000 0.766 321 P CB 0.292 32.004 31.700 0.020 0.000 0.876 322 S N -1.197 114.394 115.700 -0.181 0.000 2.377 322 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 322 S C 1.073 175.609 174.600 -0.106 0.000 1.030 322 S CA 0.443 58.581 58.200 -0.103 0.000 0.970 322 S CB -0.651 62.502 63.200 -0.079 0.000 0.830 322 S HN 0.040 nan 8.310 nan 0.000 0.473 323 K N 1.798 122.105 120.400 -0.155 0.000 2.149 323 K HA 0.257 4.577 4.320 -0.000 0.000 0.245 323 K C -0.723 175.797 176.600 -0.133 0.000 1.024 323 K CA -0.300 55.910 56.287 -0.129 0.000 0.899 323 K CB 0.099 32.519 32.500 -0.133 0.000 1.038 323 K HN 0.349 nan 8.250 nan 0.000 0.496 324 D N 1.026 121.365 120.400 -0.103 0.000 2.229 324 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 324 D C 0.069 176.274 176.300 -0.158 0.000 1.027 324 D CA -0.430 53.504 54.000 -0.110 0.000 0.923 324 D CB 1.092 41.839 40.800 -0.089 0.000 1.174 324 D HN 0.191 nan 8.370 nan 0.000 0.443 325 L N 1.447 122.540 121.223 -0.216 0.000 2.349 325 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 325 L C 0.223 176.884 176.870 -0.347 0.000 1.115 325 L CA -0.257 54.386 54.840 -0.327 0.000 0.820 325 L CB 0.664 42.444 42.059 -0.466 0.000 1.135 325 L HN 0.154 nan 8.230 nan 0.000 0.445 326 I N 2.261 122.570 120.570 -0.435 0.000 2.530 326 I HA 0.637 4.807 4.170 -0.000 0.000 0.297 326 I C -0.342 175.281 176.117 -0.823 0.000 1.011 326 I CA -0.468 60.501 61.300 -0.552 0.000 1.107 326 I CB 2.075 39.818 38.000 -0.428 0.000 1.285 326 I HN 0.629 nan 8.210 nan 0.000 0.436 327 A N 5.519 127.889 122.820 -0.750 0.000 2.375 327 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 327 A C -0.900 176.433 177.584 -0.417 0.000 1.066 327 A CA -0.559 51.051 52.037 -0.712 0.000 0.722 327 A CB 0.919 19.315 19.000 -1.008 0.000 1.206 327 A HN 0.720 nan 8.150 nan 0.000 0.435 328 E N 1.266 121.302 120.200 -0.274 0.000 2.222 328 E HA 0.669 5.019 4.350 -0.000 0.000 0.272 328 E C -1.085 175.526 176.600 0.018 0.000 0.982 328 E CA -0.547 55.802 56.400 -0.085 0.000 0.842 328 E CB 2.147 31.826 29.700 -0.035 0.000 1.144 328 E HN 0.594 nan 8.360 nan 0.000 0.397 329 I N 2.873 123.498 120.570 0.091 0.000 2.500 329 I HA 0.098 4.268 4.170 -0.000 0.000 0.286 329 I C -0.782 175.454 176.117 0.198 0.000 1.063 329 I CA -0.796 60.618 61.300 0.191 0.000 1.062 329 I CB 1.522 39.650 38.000 0.213 0.000 1.223 329 I HN 0.369 nan 8.210 nan 0.000 0.435 330 Q N 6.156 126.061 119.800 0.175 0.000 2.309 330 Q HA 0.422 4.762 4.340 -0.000 0.000 0.264 330 Q C -0.863 175.218 176.000 0.134 0.000 1.008 330 Q CA -0.982 54.898 55.803 0.128 0.000 0.853 330 Q CB 2.543 31.298 28.738 0.029 0.000 1.314 330 Q HN 0.497 nan 8.270 nan 0.000 0.448 331 K N 1.730 122.128 120.400 -0.004 0.000 2.349 331 K HA 0.025 4.345 4.320 -0.000 0.000 0.288 331 K C 0.420 176.769 176.600 -0.417 0.000 1.058 331 K CA -0.035 55.947 56.287 -0.507 0.000 0.953 331 K CB 0.636 32.789 32.500 -0.580 0.000 0.997 331 K HN 0.460 nan 8.250 nan 0.000 0.477 332 Q N 2.333 121.818 119.800 -0.525 0.000 2.396 332 Q HA 0.140 4.480 4.340 -0.000 0.000 0.209 332 Q C 0.263 176.078 176.000 -0.309 0.000 0.906 332 Q CA 0.782 56.402 55.803 -0.304 0.000 0.927 332 Q CB 0.726 29.349 28.738 -0.192 0.000 1.069 332 Q HN 1.003 nan 8.270 nan 0.000 0.523 333 G N 1.344 109.873 108.800 -0.451 0.000 2.777 333 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.686 333 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.686 333 G C -0.497 174.276 174.900 -0.212 0.000 1.177 333 G CA -0.088 44.834 45.100 -0.296 0.000 0.775 333 G HN 0.226 nan 8.290 nan 0.000 0.613 334 Q N -1.023 118.687 119.800 -0.150 0.000 2.481 334 Q HA -0.140 4.200 4.340 -0.000 0.000 0.283 334 Q C 1.626 177.580 176.000 -0.077 0.000 1.292 334 Q CA 2.186 57.935 55.803 -0.090 0.000 0.819 334 Q CB -1.600 27.095 28.738 -0.072 0.000 1.202 334 Q HN 2.935 nan 8.270 nan 0.000 0.446 335 G N -0.660 108.094 108.800 -0.077 0.000 2.184 335 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.264 335 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.264 335 G C 0.032 174.967 174.900 0.057 0.000 0.975 335 G CA 0.753 45.868 45.100 0.024 0.000 0.642 335 G HN 0.393 nan 8.290 nan 0.000 0.536 336 Q N -1.523 118.205 119.800 -0.121 0.000 2.248 336 Q HA 0.678 5.018 4.340 -0.000 0.000 0.263 336 Q C -0.994 174.888 176.000 -0.197 0.000 1.007 336 Q CA -0.710 55.076 55.803 -0.029 0.000 0.877 336 Q CB 1.288 29.992 28.738 -0.055 0.000 1.315 336 Q HN 0.340 nan 8.270 nan 0.000 0.454 337 W N 0.507 121.871 121.300 0.106 0.000 3.326 337 W HA 0.264 4.924 4.660 -0.000 0.000 0.333 337 W C -0.579 176.025 176.519 0.141 0.000 1.108 337 W CA -0.543 56.889 57.345 0.144 0.000 1.245 337 W CB 1.358 30.956 29.460 0.229 0.000 1.331 337 W HN 0.503 nan 8.180 nan 0.000 0.464 338 T N -0.231 114.474 114.554 0.251 0.000 2.912 338 T HA 0.821 5.171 4.350 -0.000 0.000 0.280 338 T C -1.008 173.795 174.700 0.172 0.000 0.989 338 T CA -0.644 61.519 62.100 0.104 0.000 0.995 338 T CB 1.631 70.498 68.868 -0.001 0.000 1.077 338 T HN 0.482 nan 8.240 nan 0.000 0.531 339 Y N -1.628 118.657 120.300 -0.025 0.000 2.480 339 Y HA 0.687 5.237 4.550 -0.000 0.000 0.329 339 Y C -1.523 174.297 175.900 -0.133 0.000 1.127 339 Y CA -1.448 56.609 58.100 -0.071 0.000 1.037 339 Y CB 1.157 39.626 38.460 0.016 0.000 1.320 339 Y HN 0.462 nan 8.280 nan 0.000 0.446 340 Q N 3.794 123.604 119.800 0.017 0.000 2.348 340 Q HA 0.733 5.073 4.340 -0.000 0.000 0.271 340 Q C -1.180 174.785 176.000 -0.057 0.000 1.067 340 Q CA -0.757 55.044 55.803 -0.002 0.000 0.839 340 Q CB 2.943 31.672 28.738 -0.014 0.000 1.354 340 Q HN 0.792 nan 8.270 nan 0.000 0.447 341 I N 2.945 123.484 120.570 -0.052 0.000 2.468 341 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 341 I C -1.275 174.728 176.117 -0.190 0.000 1.039 341 I CA -0.979 60.172 61.300 -0.247 0.000 1.074 341 I CB 0.831 38.784 38.000 -0.079 0.000 1.228 341 I HN 0.630 nan 8.210 nan 0.000 0.436 342 Y N 3.515 123.739 120.300 -0.128 0.000 2.829 342 Y HA 0.532 5.082 4.550 -0.000 0.000 0.322 342 Y C -0.250 175.566 175.900 -0.140 0.000 1.357 342 Y CA -1.186 56.852 58.100 -0.104 0.000 1.081 342 Y CB 1.024 39.446 38.460 -0.062 0.000 1.339 342 Y HN 0.423 nan 8.280 nan 0.000 0.469 343 Q N -0.673 119.311 119.800 0.307 0.000 2.179 343 Q HA 0.318 4.658 4.340 -0.000 0.000 0.244 343 Q C -1.032 175.038 176.000 0.115 0.000 0.808 343 Q CA 0.100 55.987 55.803 0.141 0.000 0.955 343 Q CB 1.457 30.179 28.738 -0.027 0.000 1.141 343 Q HN 0.586 nan 8.270 nan 0.000 0.485 344 E N 1.385 121.616 120.200 0.051 0.000 2.307 344 E HA 0.222 4.572 4.350 -0.000 0.000 0.280 344 E C -2.761 173.689 176.600 -0.250 0.000 0.900 344 E CA -1.975 54.382 56.400 -0.071 0.000 0.790 344 E CB 1.795 31.480 29.700 -0.025 0.000 1.261 344 E HN -0.064 nan 8.360 nan 0.000 0.405 345 P HA -0.149 nan 4.420 nan 0.000 0.265 345 P C 0.090 177.381 177.300 -0.016 0.000 1.151 345 P CA 0.693 63.540 63.100 -0.421 0.000 0.755 345 P CB 0.159 31.907 31.700 0.079 0.000 0.756 346 F N -0.840 118.899 119.950 -0.352 0.000 2.691 346 F HA -0.250 4.277 4.527 -0.000 0.000 0.487 346 F C 1.108 176.831 175.800 -0.129 0.000 0.547 346 F CA 1.449 59.322 58.000 -0.213 0.000 0.988 346 F CB -1.728 37.097 39.000 -0.291 0.000 1.675 346 F HN 0.339 nan 8.300 nan 0.000 0.269 347 K N 2.389 122.808 120.400 0.032 0.000 2.333 347 K HA 0.181 4.501 4.320 -0.000 0.000 0.241 347 K C -0.149 176.512 176.600 0.102 0.000 1.193 347 K CA -0.171 56.144 56.287 0.047 0.000 1.142 347 K CB -0.238 32.275 32.500 0.022 0.000 1.731 347 K HN 0.231 nan 8.250 nan 0.000 0.344 348 N N 2.879 121.664 118.700 0.143 0.000 2.452 348 N HA 0.009 4.749 4.740 -0.000 0.000 0.266 348 N C 1.255 176.882 175.510 0.196 0.000 1.209 348 N CA 0.084 53.261 53.050 0.212 0.000 0.929 348 N CB 1.175 39.810 38.487 0.246 0.000 1.063 348 N HN 0.286 nan 8.380 nan 0.000 0.472 349 L N 1.337 122.686 121.223 0.211 0.000 2.291 349 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 349 L C 0.964 178.023 176.870 0.314 0.000 1.120 349 L CA 0.988 55.990 54.840 0.271 0.000 0.799 349 L CB -0.074 42.169 42.059 0.306 0.000 0.925 349 L HN 0.569 nan 8.230 nan 0.000 0.446 350 K N -0.445 120.115 120.400 0.267 0.000 2.636 350 K HA 0.201 4.521 4.320 -0.000 0.000 0.268 350 K C -0.988 175.716 176.600 0.175 0.000 0.958 350 K CA -0.283 56.146 56.287 0.236 0.000 0.875 350 K CB 1.507 34.191 32.500 0.306 0.000 1.382 350 K HN -0.050 nan 8.250 nan 0.000 0.405 351 T N -0.441 114.163 114.554 0.084 0.000 2.742 351 T HA 0.972 5.322 4.350 -0.000 0.000 0.282 351 T C 0.157 174.681 174.700 -0.294 0.000 1.025 351 T CA -0.121 61.942 62.100 -0.061 0.000 1.020 351 T CB 1.952 70.853 68.868 0.056 0.000 1.317 351 T HN 0.971 nan 8.240 nan 0.000 0.538 352 G N -0.112 108.324 108.800 -0.607 0.000 2.317 352 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 352 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 352 G C -2.204 172.296 174.900 -0.666 0.000 1.287 352 G CA -0.652 44.044 45.100 -0.672 0.000 0.850 352 G HN 1.051 nan 8.290 nan 0.000 0.515 353 K N -1.083 119.116 120.400 -0.336 0.000 2.543 353 K HA 0.648 4.968 4.320 -0.000 0.000 0.255 353 K C -1.923 174.789 176.600 0.187 0.000 0.934 353 K CA -1.020 55.247 56.287 -0.033 0.000 0.810 353 K CB 2.580 35.072 32.500 -0.012 0.000 1.315 353 K HN 0.752 nan 8.250 nan 0.000 0.433 354 Y N 1.482 121.911 120.300 0.215 0.000 2.567 354 Y HA 0.771 5.320 4.550 -0.000 0.000 0.333 354 Y C -1.347 174.692 175.900 0.231 0.000 1.106 354 Y CA -0.394 57.834 58.100 0.212 0.000 1.157 354 Y CB 2.271 40.863 38.460 0.220 0.000 1.277 354 Y HN 1.003 nan 8.280 nan 0.000 0.490 355 A N 3.839 126.249 122.820 -0.683 0.000 2.605 355 A HA 0.682 5.002 4.320 -0.000 0.000 0.294 355 A C -1.554 175.648 177.584 -0.636 0.000 1.062 355 A CA -0.894 50.934 52.037 -0.348 0.000 0.682 355 A CB 1.808 20.718 19.000 -0.149 0.000 1.278 355 A HN 0.773 nan 8.150 nan 0.000 0.410 356 R N 0.478 120.834 120.500 -0.239 0.000 2.884 356 R HA 0.818 5.157 4.340 -0.000 0.000 0.199 356 R C 0.625 176.875 176.300 -0.083 0.000 1.508 356 R CA -0.158 55.841 56.100 -0.168 0.000 0.952 356 R CB 0.043 30.323 30.300 -0.034 0.000 2.325 356 R HN 0.787 nan 8.270 nan 0.000 0.514 357 M N -0.547 119.028 119.600 -0.041 0.000 2.330 357 M HA 0.464 4.944 4.480 -0.000 0.000 0.218 357 M C -0.141 176.188 176.300 0.048 0.000 0.801 357 M CA -0.679 54.661 55.300 0.066 0.000 1.764 357 M CB 0.369 33.190 32.600 0.368 0.000 1.138 357 M HN 0.185 nan 8.290 nan 0.000 0.873 358 R N 0.322 120.938 120.500 0.193 0.000 2.265 358 R HA 0.388 4.728 4.340 -0.000 0.000 0.328 358 R C 0.426 176.818 176.300 0.154 0.000 0.969 358 R CA 0.443 56.622 56.100 0.132 0.000 0.832 358 R CB 0.535 30.899 30.300 0.107 0.000 1.139 358 R HN 0.788 nan 8.270 nan 0.000 0.457 359 G N 3.488 112.308 108.800 0.034 0.000 2.679 359 G HA2 -0.535 3.425 3.960 -0.000 0.000 0.373 359 G HA3 -0.535 3.425 3.960 -0.000 0.000 0.373 359 G C 1.120 176.064 174.900 0.074 0.000 1.114 359 G CA 1.758 46.871 45.100 0.023 0.000 0.898 359 G HN 1.149 nan 8.290 nan 0.000 0.648 360 A N -0.828 122.070 122.820 0.131 0.000 1.858 360 A HA -0.417 3.903 4.320 -0.000 0.000 0.282 360 A C 1.930 179.636 177.584 0.203 0.000 2.983 360 A CA 3.991 56.125 52.037 0.161 0.000 0.810 360 A CB -1.453 17.639 19.000 0.152 0.000 0.802 360 A HN 2.189 nan 8.150 nan 0.000 0.593 361 H N -3.427 115.648 119.070 0.009 0.000 2.827 361 H HA 0.392 4.948 4.556 -0.000 0.000 0.269 361 H C -0.030 175.293 175.328 -0.008 0.000 1.031 361 H CA 0.896 56.950 56.048 0.009 0.000 1.202 361 H CB -0.504 29.272 29.762 0.024 0.000 1.511 361 H HN 0.326 nan 8.280 nan 0.000 0.517 362 T N 1.988 116.350 114.554 -0.320 0.000 2.909 362 T HA 0.327 4.677 4.350 -0.000 0.000 0.299 362 T C -0.155 174.451 174.700 -0.157 0.000 1.073 362 T CA -0.909 61.029 62.100 -0.270 0.000 0.999 362 T CB 2.724 71.377 68.868 -0.357 0.000 1.098 362 T HN 0.610 nan 8.240 nan 0.000 0.477 363 N N 0.722 119.332 118.700 -0.150 0.000 2.815 363 N HA 0.383 5.123 4.740 -0.000 0.000 0.315 363 N C -0.293 175.211 175.510 -0.011 0.000 1.320 363 N CA -0.799 52.202 53.050 -0.082 0.000 0.846 363 N CB 1.389 39.810 38.487 -0.110 0.000 1.344 363 N HN 0.213 nan 8.380 nan 0.000 0.593 364 D N 0.455 120.900 120.400 0.076 0.000 2.077 364 D HA -0.101 4.539 4.640 -0.000 0.000 0.193 364 D C 2.023 178.381 176.300 0.097 0.000 0.989 364 D CA 1.205 55.357 54.000 0.253 0.000 0.831 364 D CB -0.660 40.310 40.800 0.283 0.000 0.979 364 D HN 0.320 nan 8.370 nan 0.000 0.449 365 V N 1.030 120.966 119.914 0.037 0.000 2.527 365 V HA -0.267 3.853 4.120 -0.000 0.000 0.255 365 V C 2.361 178.380 176.094 -0.125 0.000 1.081 365 V CA 1.640 63.959 62.300 0.031 0.000 1.092 365 V CB -0.435 31.425 31.823 0.061 0.000 0.673 365 V HN 0.198 nan 8.190 nan 0.000 0.470 366 K N -0.607 119.544 120.400 -0.415 0.000 2.044 366 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 366 K C 2.311 178.682 176.600 -0.381 0.000 1.049 366 K CA 1.164 56.981 56.287 -0.784 0.000 0.945 366 K CB -0.071 31.740 32.500 -1.149 0.000 0.724 366 K HN 0.516 nan 8.250 nan 0.000 0.440 367 Q N 0.632 120.278 119.800 -0.257 0.000 1.998 367 Q HA -0.243 4.097 4.340 -0.000 0.000 0.209 367 Q C 2.132 177.796 176.000 -0.560 0.000 1.002 367 Q CA 1.905 57.578 55.803 -0.216 0.000 0.858 367 Q CB -0.331 28.438 28.738 0.051 0.000 0.932 367 Q HN 0.197 nan 8.270 nan 0.000 0.416 368 L N 0.584 121.330 121.223 -0.795 0.000 1.997 368 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 368 L C 2.220 178.907 176.870 -0.305 0.000 1.074 368 L CA 2.299 56.692 54.840 -0.745 0.000 0.763 368 L CB -1.092 40.705 42.059 -0.436 0.000 0.890 368 L HN 0.251 nan 8.230 nan 0.000 0.434 369 T N -0.634 113.902 114.554 -0.031 0.000 2.720 369 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 369 T C 1.687 176.279 174.700 -0.180 0.000 1.037 369 T CA 1.723 63.894 62.100 0.119 0.000 1.144 369 T CB -0.243 68.713 68.868 0.147 0.000 0.864 369 T HN 0.503 nan 8.240 nan 0.000 0.444 370 E N 1.049 121.060 120.200 -0.315 0.000 2.051 370 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 370 E C 2.664 178.832 176.600 -0.721 0.000 0.991 370 E CA 0.978 57.123 56.400 -0.425 0.000 0.799 370 E CB -0.268 29.256 29.700 -0.292 0.000 0.748 370 E HN 0.481 nan 8.360 nan 0.000 0.449 371 A N 1.244 123.445 122.820 -1.032 0.000 1.865 371 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 371 A C 2.551 179.818 177.584 -0.529 0.000 1.191 371 A CA 1.457 52.877 52.037 -1.029 0.000 0.623 371 A CB -0.975 17.575 19.000 -0.749 0.000 0.826 371 A HN 0.144 nan 8.150 nan 0.000 0.444 372 V N 0.305 119.954 119.914 -0.442 0.000 2.282 372 V HA -0.361 3.759 4.120 -0.000 0.000 0.249 372 V C 2.715 178.700 176.094 -0.182 0.000 1.057 372 V CA 2.521 64.525 62.300 -0.493 0.000 1.032 372 V CB -0.797 30.710 31.823 -0.526 0.000 0.645 372 V HN 0.711 nan 8.190 nan 0.000 0.447 373 Q N -0.553 119.173 119.800 -0.124 0.000 2.224 373 Q HA -0.259 4.080 4.340 -0.000 0.000 0.203 373 Q C 2.209 178.310 176.000 0.168 0.000 0.970 373 Q CA 1.645 57.494 55.803 0.076 0.000 0.865 373 Q CB -0.195 28.359 28.738 -0.306 0.000 0.922 373 Q HN 0.617 nan 8.270 nan 0.000 0.445 374 K N 1.568 121.954 120.400 -0.023 0.000 2.062 374 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 374 K C 1.812 178.406 176.600 -0.011 0.000 1.051 374 K CA 0.984 57.290 56.287 0.032 0.000 0.941 374 K CB -0.055 32.404 32.500 -0.067 0.000 0.719 374 K HN 0.128 nan 8.250 nan 0.000 0.440 375 I N 0.655 121.149 120.570 -0.127 0.000 2.252 375 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 375 I C 1.842 177.993 176.117 0.057 0.000 1.102 375 I CA 1.385 62.573 61.300 -0.185 0.000 1.385 375 I CB -0.857 36.998 38.000 -0.242 0.000 1.064 375 I HN 0.214 nan 8.210 nan 0.000 0.414 376 T N 0.335 115.013 114.554 0.207 0.000 2.708 376 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 376 T C 1.980 176.627 174.700 -0.089 0.000 1.037 376 T CA 2.112 64.248 62.100 0.060 0.000 1.146 376 T CB -0.491 68.333 68.868 -0.074 0.000 0.865 376 T HN 0.328 nan 8.240 nan 0.000 0.435 377 T N 2.153 116.773 114.554 0.110 0.000 2.720 377 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 377 T C 1.963 176.702 174.700 0.065 0.000 1.037 377 T CA 1.319 63.496 62.100 0.128 0.000 1.144 377 T CB -0.335 68.684 68.868 0.251 0.000 0.864 377 T HN 0.538 nan 8.240 nan 0.000 0.444 378 E N 0.660 120.923 120.200 0.105 0.000 2.058 378 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 378 E C 2.508 179.146 176.600 0.063 0.000 0.997 378 E CA 1.274 57.756 56.400 0.137 0.000 0.801 378 E CB -0.252 29.432 29.700 -0.026 0.000 0.746 378 E HN 0.334 nan 8.360 nan 0.000 0.450 379 S N 0.479 116.216 115.700 0.061 0.000 2.368 379 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 379 S C 2.019 176.626 174.600 0.013 0.000 1.030 379 S CA 0.752 59.073 58.200 0.202 0.000 0.999 379 S CB -0.206 63.068 63.200 0.124 0.000 0.844 379 S HN 0.169 nan 8.310 nan 0.000 0.459 380 I N 1.099 121.523 120.570 -0.244 0.000 2.076 380 I HA -0.172 3.998 4.170 -0.000 0.000 0.237 380 I C 2.274 178.181 176.117 -0.350 0.000 1.059 380 I CA 1.361 62.363 61.300 -0.496 0.000 1.317 380 I CB -0.985 36.549 38.000 -0.777 0.000 1.037 380 I HN 0.181 nan 8.210 nan 0.000 0.398 381 V N 1.200 120.930 119.914 -0.306 0.000 2.439 381 V HA -0.293 3.827 4.120 -0.000 0.000 0.253 381 V C 2.198 178.234 176.094 -0.096 0.000 1.074 381 V CA 1.984 64.176 62.300 -0.180 0.000 1.076 381 V CB -0.461 31.326 31.823 -0.060 0.000 0.664 381 V HN 0.374 nan 8.190 nan 0.000 0.461 382 I N -2.531 117.899 120.570 -0.234 0.000 2.731 382 I HA -0.043 4.127 4.170 -0.000 0.000 0.260 382 I C 1.773 177.525 176.117 -0.608 0.000 1.138 382 I CA 0.924 61.898 61.300 -0.544 0.000 1.461 382 I CB 0.021 37.303 38.000 -1.197 0.000 1.128 382 I HN 0.374 nan 8.210 nan 0.000 0.438 383 W N 0.132 121.265 121.300 -0.278 0.000 2.534 383 W HA 0.364 5.024 4.660 -0.000 0.000 0.339 383 W C 1.370 177.382 176.519 -0.845 0.000 0.961 383 W CA 0.520 57.561 57.345 -0.507 0.000 1.545 383 W CB 0.250 29.399 29.460 -0.519 0.000 1.104 383 W HN 0.273 nan 8.180 nan 0.000 0.538 384 G N 2.420 110.681 108.800 -0.898 0.000 2.184 384 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 384 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 384 G C 0.205 175.003 174.900 -0.171 0.000 0.975 384 G CA 1.074 45.765 45.100 -0.682 0.000 0.642 384 G HN 0.344 nan 8.290 nan 0.000 0.536 385 K N -0.736 119.567 120.400 -0.162 0.000 2.512 385 K HA 0.725 5.045 4.320 -0.000 0.000 0.263 385 K C -0.191 176.301 176.600 -0.181 0.000 0.966 385 K CA -0.299 55.933 56.287 -0.091 0.000 0.851 385 K CB 1.420 33.933 32.500 0.021 0.000 1.395 385 K HN 0.444 nan 8.250 nan 0.000 0.440 386 T N -0.497 113.950 114.554 -0.179 0.000 2.909 386 T HA 0.542 4.892 4.350 -0.000 0.000 0.286 386 T C -2.258 172.356 174.700 -0.143 0.000 1.002 386 T CA -1.486 60.494 62.100 -0.201 0.000 1.074 386 T CB 1.141 69.896 68.868 -0.188 0.000 0.984 386 T HN 0.538 nan 8.240 nan 0.000 0.495 387 P HA 0.403 nan 4.420 nan 0.000 0.292 387 P C -1.154 175.981 177.300 -0.275 0.000 1.300 387 P CA -0.947 61.963 63.100 -0.317 0.000 0.900 387 P CB 1.368 32.743 31.700 -0.542 0.000 1.139 388 K N 2.368 122.620 120.400 -0.247 0.000 2.378 388 K HA 0.217 4.537 4.320 -0.000 0.000 0.288 388 K C -1.083 175.388 176.600 -0.216 0.000 1.057 388 K CA 0.156 56.359 56.287 -0.141 0.000 0.971 388 K CB -0.658 31.762 32.500 -0.134 0.000 0.975 388 K HN 0.169 nan 8.250 nan 0.000 0.475 389 F N 3.469 123.356 119.950 -0.106 0.000 2.385 389 F HA 0.280 4.807 4.527 -0.000 0.000 0.336 389 F C 0.785 176.475 175.800 -0.183 0.000 1.100 389 F CA -0.295 57.619 58.000 -0.142 0.000 1.116 389 F CB 1.452 40.374 39.000 -0.129 0.000 1.166 389 F HN 0.375 nan 8.300 nan 0.000 0.511 390 K N 4.839 125.232 120.400 -0.012 0.000 2.403 390 K HA 0.308 4.628 4.320 -0.000 0.000 0.235 390 K C -0.792 175.776 176.600 -0.054 0.000 1.142 390 K CA -0.234 56.020 56.287 -0.055 0.000 1.114 390 K CB 0.177 32.654 32.500 -0.038 0.000 1.777 390 K HN 0.507 nan 8.250 nan 0.000 0.424 391 L N 4.166 125.277 121.223 -0.186 0.000 2.534 391 L HA 0.045 4.385 4.340 -0.000 0.000 0.271 391 L C -1.666 175.205 176.870 0.002 0.000 1.178 391 L CA -1.189 53.516 54.840 -0.225 0.000 0.907 391 L CB -0.040 41.627 42.059 -0.654 0.000 1.164 391 L HN 0.196 nan 8.230 nan 0.000 0.482 392 P HA 0.285 nan 4.420 nan 0.000 0.225 392 P C -0.535 176.878 177.300 0.188 0.000 1.830 392 P CA 0.136 63.326 63.100 0.149 0.000 1.051 392 P CB 0.522 32.324 31.700 0.171 0.000 1.929 393 I N -0.027 120.669 120.570 0.209 0.000 2.741 393 I HA 0.113 4.283 4.170 -0.000 0.000 0.288 393 I C -0.673 175.511 176.117 0.111 0.000 1.482 393 I CA -0.755 60.663 61.300 0.197 0.000 1.050 393 I CB 2.501 40.655 38.000 0.257 0.000 1.388 393 I HN -0.018 nan 8.210 nan 0.000 0.428 394 Q N 6.930 126.760 119.800 0.049 0.000 2.478 394 Q HA -0.127 4.213 4.340 -0.000 0.000 0.323 394 Q C 1.071 176.891 176.000 -0.299 0.000 1.087 394 Q CA 1.007 56.775 55.803 -0.057 0.000 1.056 394 Q CB 0.829 29.574 28.738 0.011 0.000 1.018 394 Q HN 0.733 nan 8.270 nan 0.000 0.387 395 K N 4.080 124.098 120.400 -0.637 0.000 2.030 395 K HA -0.333 3.987 4.320 -0.000 0.000 0.222 395 K C 1.098 177.404 176.600 -0.489 0.000 1.056 395 K CA 2.544 58.066 56.287 -1.274 0.000 0.957 395 K CB -0.013 32.091 32.500 -0.661 0.000 0.727 395 K HN 0.707 nan 8.250 nan 0.000 0.452 396 E N -0.089 120.008 120.200 -0.171 0.000 2.130 396 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 396 E C 2.021 178.652 176.600 0.051 0.000 0.998 396 E CA 2.161 58.558 56.400 -0.004 0.000 0.806 396 E CB -0.312 29.409 29.700 0.035 0.000 0.738 396 E HN 0.479 nan 8.360 nan 0.000 0.459 397 T N 0.416 115.018 114.554 0.080 0.000 2.674 397 T HA -0.203 4.147 4.350 -0.000 0.000 0.265 397 T C 1.303 176.162 174.700 0.265 0.000 1.039 397 T CA 1.215 63.450 62.100 0.225 0.000 1.150 397 T CB -0.528 68.480 68.868 0.234 0.000 0.864 397 T HN 0.403 nan 8.240 nan 0.000 0.427 398 W N 2.086 123.387 121.300 0.002 0.000 2.315 398 W HA -0.220 4.440 4.660 -0.000 0.000 0.323 398 W C 2.029 178.592 176.519 0.073 0.000 1.233 398 W CA 1.778 59.141 57.345 0.030 0.000 1.267 398 W CB -0.469 28.974 29.460 -0.028 0.000 1.160 398 W HN 0.364 nan 8.180 nan 0.000 0.474 399 E N -0.545 119.749 120.200 0.157 0.000 2.171 399 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 399 E C 2.105 178.677 176.600 -0.046 0.000 0.997 399 E CA 2.730 59.194 56.400 0.106 0.000 0.810 399 E CB -0.315 29.517 29.700 0.220 0.000 0.738 399 E HN 0.171 nan 8.360 nan 0.000 0.467 400 T N -0.995 113.497 114.554 -0.104 0.000 2.777 400 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 400 T C 0.696 174.980 174.700 -0.693 0.000 1.040 400 T CA 1.318 63.167 62.100 -0.417 0.000 1.141 400 T CB -0.181 68.358 68.868 -0.549 0.000 0.868 400 T HN 0.367 nan 8.240 nan 0.000 0.444 401 W N 0.779 121.946 121.300 -0.222 0.000 3.005 401 W HA 0.340 5.000 4.660 -0.000 0.000 0.374 401 W C 1.733 177.941 176.519 -0.518 0.000 1.076 401 W CA -1.664 55.487 57.345 -0.322 0.000 1.794 401 W CB -0.296 29.071 29.460 -0.155 0.000 1.113 401 W HN 0.313 nan 8.180 nan 0.000 0.584 402 W N 0.403 121.272 121.300 -0.720 0.000 2.335 402 W HA -0.233 4.427 4.660 -0.000 0.000 0.311 402 W C 1.679 177.934 176.519 -0.440 0.000 1.213 402 W CA 2.122 58.859 57.345 -1.014 0.000 1.274 402 W CB -1.883 26.567 29.460 -1.684 0.000 1.148 402 W HN -0.062 nan 8.180 nan 0.000 0.498 403 T N 1.252 114.754 114.554 -1.753 0.000 2.897 403 T HA -0.288 4.061 4.350 -0.000 0.000 0.271 403 T C 1.644 175.972 174.700 -0.620 0.000 1.084 403 T CA 2.283 63.518 62.100 -1.441 0.000 1.123 403 T CB -0.396 67.632 68.868 -1.400 0.000 0.865 403 T HN 0.145 nan 8.240 nan 0.000 0.496 404 E N 0.017 119.893 120.200 -0.540 0.000 2.209 404 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 404 E C 0.221 176.353 176.600 -0.781 0.000 0.993 404 E CA 1.296 57.333 56.400 -0.605 0.000 0.819 404 E CB -0.174 29.128 29.700 -0.663 0.000 0.745 404 E HN 0.880 nan 8.360 nan 0.000 0.477 405 Y N -2.299 117.943 120.300 -0.097 0.000 2.768 405 Y HA 0.211 4.761 4.550 -0.000 0.000 0.249 405 Y C -0.255 175.565 175.900 -0.134 0.000 1.146 405 Y CA -0.966 57.074 58.100 -0.101 0.000 1.171 405 Y CB -0.238 38.162 38.460 -0.101 0.000 1.249 405 Y HN 0.004 nan 8.280 nan 0.000 0.567 406 W N 3.212 124.426 121.300 -0.143 0.000 2.287 406 W HA 0.242 4.902 4.660 -0.000 0.000 0.313 406 W C -0.008 176.447 176.519 -0.106 0.000 1.267 406 W CA 0.524 57.803 57.345 -0.108 0.000 1.201 406 W CB 1.232 30.569 29.460 -0.205 0.000 1.196 406 W HN 0.359 nan 8.180 nan 0.000 0.536 407 Q N 3.286 122.614 119.800 -0.787 0.000 2.171 407 Q HA 0.189 4.529 4.340 -0.000 0.000 0.250 407 Q C 0.651 176.390 176.000 -0.435 0.000 0.791 407 Q CA -0.209 55.357 55.803 -0.394 0.000 0.950 407 Q CB 1.126 29.694 28.738 -0.282 0.000 1.151 407 Q HN 0.438 nan 8.270 nan 0.000 0.480 408 A N 0.990 123.292 122.820 -0.863 0.000 2.483 408 A HA 0.126 4.446 4.320 -0.000 0.000 0.238 408 A C 1.131 178.551 177.584 -0.274 0.000 1.070 408 A CA 0.525 52.078 52.037 -0.807 0.000 0.770 408 A CB 0.223 18.338 19.000 -1.475 0.000 1.008 408 A HN 0.333 nan 8.150 nan 0.000 0.497 409 T N -0.898 113.390 114.554 -0.444 0.000 3.129 409 T HA 0.147 4.497 4.350 -0.000 0.000 0.251 409 T C 0.360 175.143 174.700 0.139 0.000 1.117 409 T CA 0.203 62.265 62.100 -0.063 0.000 1.034 409 T CB -0.452 68.412 68.868 -0.007 0.000 0.968 409 T HN 0.702 nan 8.240 nan 0.000 0.526 410 W N 0.170 121.754 121.300 0.474 0.000 2.850 410 W HA 0.717 5.377 4.660 -0.000 0.000 0.349 410 W C -1.188 175.546 176.519 0.357 0.000 1.133 410 W CA -1.784 55.802 57.345 0.402 0.000 1.117 410 W CB 0.915 30.615 29.460 0.400 0.000 1.442 410 W HN -0.181 nan 8.180 nan 0.000 0.575 411 I N 3.730 124.638 120.570 0.563 0.000 2.464 411 I HA 0.162 4.332 4.170 -0.000 0.000 0.277 411 I C -1.797 174.406 176.117 0.144 0.000 1.040 411 I CA -1.984 59.442 61.300 0.210 0.000 1.153 411 I CB 1.061 38.943 38.000 -0.198 0.000 1.274 411 I HN -0.105 nan 8.210 nan 0.000 0.469 412 P HA -0.004 nan 4.420 nan 0.000 0.272 412 P C -0.313 176.885 177.300 -0.170 0.000 1.243 412 P CA 0.047 63.261 63.100 0.189 0.000 0.803 412 P CB 1.077 33.035 31.700 0.429 0.000 0.974 413 E N -0.465 119.645 120.200 -0.151 0.000 2.314 413 E HA 0.412 4.762 4.350 -0.000 0.000 0.262 413 E C -0.269 176.186 176.600 -0.241 0.000 1.093 413 E CA 0.259 56.440 56.400 -0.365 0.000 0.908 413 E CB 0.445 30.035 29.700 -0.183 0.000 1.091 413 E HN 0.578 nan 8.360 nan 0.000 0.425 414 W N -0.447 120.768 121.300 -0.141 0.000 3.064 414 W HA 0.431 5.090 4.660 -0.000 0.000 0.328 414 W C -1.398 174.856 176.519 -0.442 0.000 1.210 414 W CA -0.888 56.284 57.345 -0.288 0.000 1.178 414 W CB -0.113 29.078 29.460 -0.449 0.000 1.416 414 W HN 0.538 nan 8.180 nan 0.000 0.568 415 E N 0.387 120.435 120.200 -0.253 0.000 2.445 415 E HA 0.734 5.084 4.350 -0.000 0.000 0.279 415 E C -1.913 174.250 176.600 -0.729 0.000 1.018 415 E CA -1.098 55.052 56.400 -0.416 0.000 0.816 415 E CB 2.440 32.077 29.700 -0.105 0.000 1.356 415 E HN 0.255 nan 8.360 nan 0.000 0.462 416 F N 0.883 120.864 119.950 0.052 0.000 2.427 416 F HA 0.384 4.911 4.527 -0.000 0.000 0.346 416 F C 0.087 175.906 175.800 0.032 0.000 1.120 416 F CA -0.998 57.006 58.000 0.007 0.000 1.033 416 F CB 2.010 41.022 39.000 0.020 0.000 1.126 416 F HN 0.362 nan 8.300 nan 0.000 0.462 417 V N 0.668 120.681 119.914 0.165 0.000 2.472 417 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 417 V C 0.011 176.181 176.094 0.127 0.000 1.037 417 V CA -0.815 61.559 62.300 0.123 0.000 0.908 417 V CB 1.436 33.309 31.823 0.082 0.000 0.985 417 V HN 0.913 nan 8.190 nan 0.000 0.454 418 N N 1.528 120.293 118.700 0.108 0.000 2.671 418 N HA 0.289 5.028 4.740 -0.000 0.000 0.303 418 N C 0.085 175.638 175.510 0.072 0.000 1.351 418 N CA 0.021 53.126 53.050 0.092 0.000 0.991 418 N CB 0.586 39.124 38.487 0.086 0.000 1.307 418 N HN 0.874 nan 8.380 nan 0.000 0.512 419 T N -4.545 110.049 114.554 0.067 0.000 4.440 419 T HA 0.098 4.448 4.350 -0.000 0.000 0.320 419 T C -2.890 171.835 174.700 0.041 0.000 0.880 419 T CA -0.389 61.743 62.100 0.052 0.000 0.813 419 T CB -0.770 68.130 68.868 0.053 0.000 1.037 419 T HN 0.064 nan 8.240 nan 0.000 0.588 420 P HA 0.082 nan 4.420 nan 0.000 0.247 420 P C -1.457 175.841 177.300 -0.002 0.000 1.141 420 P CA -0.267 62.846 63.100 0.021 0.000 0.858 420 P CB 0.378 32.093 31.700 0.024 0.000 0.804 421 P HA -0.086 nan 4.420 nan 0.000 0.196 421 P C 1.093 178.345 177.300 -0.080 0.000 1.105 421 P CA 0.638 63.718 63.100 -0.033 0.000 0.866 421 P CB 0.054 31.748 31.700 -0.009 0.000 0.706 422 L N -1.044 120.081 121.223 -0.163 0.000 2.408 422 L HA 0.064 4.404 4.340 -0.000 0.000 0.215 422 L C 2.272 178.941 176.870 -0.337 0.000 1.081 422 L CA 0.870 55.571 54.840 -0.231 0.000 0.840 422 L CB -0.837 41.050 42.059 -0.287 0.000 1.002 422 L HN -0.258 nan 8.230 nan 0.000 0.468 423 V N 0.814 120.460 119.914 -0.447 0.000 2.252 423 V HA -0.464 3.656 4.120 -0.000 0.000 0.255 423 V C 2.635 178.718 176.094 -0.018 0.000 1.071 423 V CA 2.518 64.603 62.300 -0.359 0.000 1.050 423 V CB -1.052 30.679 31.823 -0.153 0.000 0.654 423 V HN 0.637 nan 8.190 nan 0.000 0.448 424 K N -0.388 119.996 120.400 -0.026 0.000 2.218 424 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 424 K C 2.000 178.606 176.600 0.010 0.000 1.046 424 K CA 1.593 57.885 56.287 0.008 0.000 0.933 424 K CB -0.178 32.304 32.500 -0.030 0.000 0.728 424 K HN 0.472 nan 8.250 nan 0.000 0.454 425 L N -0.025 121.188 121.223 -0.018 0.000 1.971 425 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 425 L C 2.485 179.377 176.870 0.036 0.000 1.083 425 L CA 1.495 56.337 54.840 0.002 0.000 0.753 425 L CB -0.904 41.154 42.059 -0.001 0.000 0.893 425 L HN 0.462 nan 8.230 nan 0.000 0.436 426 W N 0.623 121.816 121.300 -0.177 0.000 2.290 426 W HA -0.296 4.364 4.660 -0.000 0.000 0.318 426 W C 0.899 177.299 176.519 -0.197 0.000 1.248 426 W CA 1.353 58.589 57.345 -0.182 0.000 1.263 426 W CB -0.377 28.911 29.460 -0.286 0.000 1.147 426 W HN -0.006 nan 8.180 nan 0.000 0.494 427 Y N 0.000 120.202 120.300 -0.163 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 57.960 58.100 -0.233 0.000 1.940 427 Y CB 0.000 38.421 38.460 -0.065 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758