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 3dol_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKXXXSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGI DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK 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 0.000 177.341 177.300 0.068 0.000 1.155 1 P CA 0.000 63.128 63.100 0.047 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 I N 0.352 120.958 120.570 0.061 0.000 3.211 2 I HA 0.249 4.435 4.170 0.026 0.000 0.297 2 I C 0.031 176.198 176.117 0.082 0.000 1.095 2 I CA 0.129 61.477 61.300 0.080 0.000 1.239 2 I CB 1.058 39.097 38.000 0.064 0.000 1.455 2 I HN -0.044 nan 8.210 nan 0.000 0.630 3 S N 3.224 118.988 115.700 0.106 0.000 2.537 3 S HA 0.355 4.840 4.470 0.026 0.000 0.301 3 S C -2.028 172.650 174.600 0.130 0.000 1.092 3 S CA -0.928 57.350 58.200 0.130 0.000 1.048 3 S CB 1.698 65.004 63.200 0.177 0.000 1.053 3 S HN 0.409 nan 8.310 nan 0.000 0.501 4 P HA 0.184 nan 4.420 nan 0.000 0.245 4 P C -0.291 177.162 177.300 0.256 0.000 1.212 4 P CA 0.182 63.355 63.100 0.121 0.000 0.774 4 P CB -0.196 31.482 31.700 -0.035 0.000 0.999 5 I N 0.173 120.927 120.570 0.308 0.000 2.775 5 I HA -0.040 4.146 4.170 0.026 0.000 0.290 5 I C 1.168 177.367 176.117 0.137 0.000 1.203 5 I CA -0.261 61.179 61.300 0.233 0.000 1.433 5 I CB 0.043 38.117 38.000 0.123 0.000 1.354 5 I HN -0.064 nan 8.210 nan 0.000 0.579 6 E N 4.699 124.960 120.200 0.102 0.000 2.404 6 E HA 0.083 4.449 4.350 0.026 0.000 0.261 6 E C -0.266 176.369 176.600 0.058 0.000 1.074 6 E CA -0.253 56.191 56.400 0.074 0.000 0.917 6 E CB 0.701 30.433 29.700 0.053 0.000 0.965 6 E HN 0.646 nan 8.360 nan 0.000 0.433 7 T N -0.184 114.406 114.554 0.061 0.000 2.918 7 T HA 0.486 4.852 4.350 0.026 0.000 0.283 7 T C -0.187 174.547 174.700 0.057 0.000 1.001 7 T CA -1.010 61.128 62.100 0.063 0.000 1.041 7 T CB 1.162 70.074 68.868 0.075 0.000 1.028 7 T HN 0.184 nan 8.240 nan 0.000 0.511 8 V N 4.435 124.387 119.914 0.063 0.000 2.432 8 V HA 0.356 4.492 4.120 0.026 0.000 0.275 8 V C -1.834 174.310 176.094 0.084 0.000 1.043 8 V CA -1.899 60.442 62.300 0.067 0.000 0.925 8 V CB 0.977 32.843 31.823 0.072 0.000 0.985 8 V HN 0.850 nan 8.190 nan 0.000 0.466 9 P HA 0.164 nan 4.420 nan 0.000 0.270 9 P C -0.706 176.641 177.300 0.079 0.000 1.242 9 P CA 0.222 63.368 63.100 0.078 0.000 0.768 9 P CB 0.973 32.709 31.700 0.060 0.000 0.820 10 V N 5.050 125.008 119.914 0.073 0.000 2.667 10 V HA 0.478 4.614 4.120 0.026 0.000 0.308 10 V C 0.460 176.572 176.094 0.030 0.000 1.048 10 V CA -0.516 61.786 62.300 0.003 0.000 0.928 10 V CB 2.111 33.845 31.823 -0.148 0.000 1.004 10 V HN 0.470 nan 8.190 nan 0.000 0.444 11 K N 2.447 122.845 120.400 -0.004 0.000 2.482 11 K HA 0.668 5.004 4.320 0.026 0.000 0.257 11 K C -1.423 175.243 176.600 0.109 0.000 0.969 11 K CA -0.823 55.531 56.287 0.111 0.000 0.842 11 K CB 2.564 35.090 32.500 0.044 0.000 1.359 11 K HN 0.424 nan 8.250 nan 0.000 0.441 12 L N 1.971 123.280 121.223 0.144 0.000 2.421 12 L HA 0.316 4.672 4.340 0.026 0.000 0.263 12 L C 0.366 177.232 176.870 -0.008 0.000 1.122 12 L CA -0.539 54.331 54.840 0.049 0.000 0.804 12 L CB 0.717 42.707 42.059 -0.115 0.000 1.150 12 L HN 0.430 nan 8.230 nan 0.000 0.457 13 K N 1.699 122.084 120.400 -0.026 0.000 2.494 13 K HA 0.054 4.390 4.320 0.026 0.000 0.273 13 K C -2.219 174.368 176.600 -0.022 0.000 0.970 13 K CA -1.261 55.004 56.287 -0.036 0.000 0.963 13 K CB -0.187 32.294 32.500 -0.032 0.000 0.913 13 K HN 0.285 nan 8.250 nan 0.000 0.502 14 P HA -0.106 nan 4.420 nan 0.000 0.257 14 P C 0.509 177.808 177.300 -0.001 0.000 1.189 14 P CA 1.129 64.224 63.100 -0.008 0.000 0.780 14 P CB 0.270 31.963 31.700 -0.011 0.000 0.772 15 G N 2.981 111.785 108.800 0.007 0.000 2.956 15 G HA2 -0.240 3.736 3.960 0.026 0.000 0.210 15 G HA3 -0.240 3.736 3.960 0.026 0.000 0.210 15 G C 0.307 175.215 174.900 0.014 0.000 1.316 15 G CA 0.112 45.220 45.100 0.012 0.000 0.819 15 G HN 0.594 nan 8.290 nan 0.000 0.544 16 M N 0.998 120.600 119.600 0.003 0.000 2.219 16 M HA 0.638 5.133 4.480 0.026 0.000 0.307 16 M C -0.119 176.171 176.300 -0.017 0.000 1.116 16 M CA 0.422 55.723 55.300 0.001 0.000 1.181 16 M CB 0.356 32.953 32.600 -0.004 0.000 1.410 16 M HN 0.227 nan 8.290 nan 0.000 0.454 17 D N -0.114 120.285 120.400 -0.002 0.000 2.449 17 D HA 0.600 5.256 4.640 0.026 0.000 0.250 17 D C -0.206 176.021 176.300 -0.123 0.000 1.050 17 D CA -0.069 53.926 54.000 -0.007 0.000 1.024 17 D CB 1.715 42.606 40.800 0.152 0.000 1.218 17 D HN 0.825 nan 8.370 nan 0.000 0.566 18 G N 0.512 109.114 108.800 -0.329 0.000 2.647 18 G HA2 0.243 4.219 3.960 0.026 0.000 0.234 18 G HA3 0.243 4.219 3.960 0.026 0.000 0.234 18 G C -2.156 172.724 174.900 -0.032 0.000 1.252 18 G CA -0.638 44.094 45.100 -0.613 0.000 0.846 18 G HN 0.413 nan 8.290 nan 0.000 0.589 19 P HA 0.274 nan 4.420 nan 0.000 0.274 19 P C -0.844 176.629 177.300 0.287 0.000 1.231 19 P CA -0.225 62.980 63.100 0.175 0.000 0.790 19 P CB 1.215 33.012 31.700 0.163 0.000 0.951 20 K N 1.018 121.539 120.400 0.202 0.000 3.301 20 K HA 0.276 4.612 4.320 0.026 0.000 0.170 20 K C -0.540 176.120 176.600 0.100 0.000 1.061 20 K CA -0.448 55.934 56.287 0.158 0.000 0.807 20 K CB 1.257 33.834 32.500 0.128 0.000 0.889 20 K HN 0.222 nan 8.250 nan 0.000 0.564 21 V N 1.228 121.204 119.914 0.102 0.000 2.644 21 V HA 0.374 4.510 4.120 0.026 0.000 0.295 21 V C -0.335 175.791 176.094 0.053 0.000 1.053 21 V CA -0.514 61.830 62.300 0.073 0.000 0.987 21 V CB 0.994 32.871 31.823 0.090 0.000 1.006 21 V HN 0.489 nan 8.190 nan 0.000 0.472 22 K N 4.139 124.554 120.400 0.025 0.000 2.185 22 K HA 0.420 4.756 4.320 0.026 0.000 0.271 22 K C -0.326 176.284 176.600 0.018 0.000 1.013 22 K CA -0.535 55.757 56.287 0.008 0.000 0.943 22 K CB 0.886 33.374 32.500 -0.020 0.000 0.998 22 K HN 0.630 nan 8.250 nan 0.000 0.468 23 Q N 2.793 122.603 119.800 0.017 0.000 2.296 23 Q HA -0.008 4.348 4.340 0.026 0.000 0.263 23 Q C -1.327 174.724 176.000 0.084 0.000 1.026 23 Q CA -0.152 55.668 55.803 0.028 0.000 0.912 23 Q CB 0.388 29.132 28.738 0.011 0.000 1.198 23 Q HN 0.669 nan 8.270 nan 0.000 0.407 24 W N 8.167 129.404 121.300 -0.106 0.000 2.774 24 W HA 0.161 4.837 4.660 0.026 0.000 0.353 24 W C -2.202 174.303 176.519 -0.024 0.000 1.373 24 W CA -2.173 55.156 57.345 -0.027 0.000 1.432 24 W CB -0.215 29.268 29.460 0.038 0.000 1.545 24 W HN 0.620 nan 8.180 nan 0.000 0.531 25 P HA -0.032 nan 4.420 nan 0.000 0.264 25 P C -0.729 176.680 177.300 0.183 0.000 1.179 25 P CA 0.778 63.979 63.100 0.169 0.000 0.763 25 P CB 0.509 32.277 31.700 0.113 0.000 0.806 26 L N 0.652 121.921 121.223 0.076 0.000 2.350 26 L HA 0.538 4.894 4.340 0.026 0.000 0.260 26 L C 0.845 177.710 176.870 -0.007 0.000 1.015 26 L CA -0.893 53.962 54.840 0.025 0.000 0.821 26 L CB 1.666 43.703 42.059 -0.038 0.000 1.370 26 L HN 0.294 nan 8.230 nan 0.000 0.416 27 T N -2.800 111.736 114.554 -0.029 0.000 2.734 27 T HA 0.056 4.422 4.350 0.026 0.000 0.314 27 T C 0.919 175.587 174.700 -0.054 0.000 1.057 27 T CA 0.236 62.319 62.100 -0.028 0.000 1.047 27 T CB 0.562 69.417 68.868 -0.022 0.000 0.991 27 T HN 0.782 nan 8.240 nan 0.000 0.540 28 E N -0.442 119.739 120.200 -0.032 0.000 2.274 28 E HA -0.066 4.300 4.350 0.026 0.000 0.194 28 E C 1.896 178.465 176.600 -0.052 0.000 0.996 28 E CA 1.212 57.592 56.400 -0.033 0.000 0.840 28 E CB -0.283 29.411 29.700 -0.010 0.000 0.772 28 E HN 0.861 nan 8.360 nan 0.000 0.491 29 E N 1.578 121.742 120.200 -0.060 0.000 2.008 29 E HA -0.164 4.202 4.350 0.026 0.000 0.191 29 E C 1.674 178.113 176.600 -0.267 0.000 0.986 29 E CA 1.015 57.375 56.400 -0.066 0.000 0.807 29 E CB 0.008 29.730 29.700 0.036 0.000 0.766 29 E HN 0.188 nan 8.360 nan 0.000 0.450 30 K N 0.271 120.393 120.400 -0.463 0.000 2.218 30 K HA -0.146 4.189 4.320 0.026 0.000 0.205 30 K C 2.140 178.501 176.600 -0.397 0.000 1.046 30 K CA 1.187 57.027 56.287 -0.746 0.000 0.933 30 K CB -0.109 31.997 32.500 -0.657 0.000 0.728 30 K HN 0.295 nan 8.250 nan 0.000 0.454 31 I N 0.633 121.071 120.570 -0.220 0.000 2.193 31 I HA -0.218 3.968 4.170 0.026 0.000 0.240 31 I C 2.300 178.367 176.117 -0.084 0.000 1.084 31 I CA 0.877 62.106 61.300 -0.117 0.000 1.365 31 I CB -0.132 37.827 38.000 -0.069 0.000 1.064 31 I HN -0.022 nan 8.210 nan 0.000 0.410 32 K N 1.497 121.853 120.400 -0.073 0.000 2.152 32 K HA -0.120 4.216 4.320 0.026 0.000 0.206 32 K C 1.959 178.551 176.600 -0.014 0.000 1.048 32 K CA 1.624 57.895 56.287 -0.027 0.000 0.933 32 K CB -0.452 32.044 32.500 -0.007 0.000 0.721 32 K HN 0.339 nan 8.250 nan 0.000 0.447 33 A N -0.093 122.688 122.820 -0.066 0.000 1.968 33 A HA -0.029 4.307 4.320 0.026 0.000 0.217 33 A C 2.129 179.718 177.584 0.008 0.000 1.169 33 A CA 1.053 53.087 52.037 -0.006 0.000 0.638 33 A CB -0.405 18.541 19.000 -0.090 0.000 0.812 33 A HN 0.264 nan 8.150 nan 0.000 0.446 34 L N -0.690 120.510 121.223 -0.038 0.000 2.109 34 L HA -0.109 4.246 4.340 0.026 0.000 0.207 34 L C 2.473 179.382 176.870 0.066 0.000 1.086 34 L CA 0.724 55.574 54.840 0.018 0.000 0.760 34 L CB -0.435 41.628 42.059 0.007 0.000 0.910 34 L HN 0.220 nan 8.230 nan 0.000 0.437 35 V N -0.018 119.928 119.914 0.054 0.000 2.332 35 V HA -0.305 3.831 4.120 0.026 0.000 0.248 35 V C 2.467 178.603 176.094 0.070 0.000 1.055 35 V CA 1.961 64.308 62.300 0.079 0.000 1.038 35 V CB -0.401 31.451 31.823 0.047 0.000 0.651 35 V HN 0.439 nan 8.190 nan 0.000 0.450 36 E N 0.610 120.842 120.200 0.054 0.000 2.021 36 E HA -0.229 4.137 4.350 0.026 0.000 0.200 36 E C 1.980 178.606 176.600 0.044 0.000 1.015 36 E CA 2.160 58.590 56.400 0.051 0.000 0.824 36 E CB -0.397 29.341 29.700 0.063 0.000 0.762 36 E HN 0.550 nan 8.360 nan 0.000 0.454 37 I N 0.038 120.639 120.570 0.051 0.000 2.091 37 I HA -0.392 3.794 4.170 0.026 0.000 0.239 37 I C 2.481 178.593 176.117 -0.008 0.000 1.061 37 I CA 1.355 62.676 61.300 0.036 0.000 1.317 37 I CB -0.512 37.522 38.000 0.056 0.000 1.031 37 I HN 0.306 nan 8.210 nan 0.000 0.401 38 C N 0.320 119.622 119.300 0.003 0.000 2.409 38 C HA -0.127 4.349 4.460 0.026 0.000 0.288 38 C C 2.920 177.818 174.990 -0.154 0.000 1.395 38 C CA 1.252 60.210 59.018 -0.101 0.000 1.792 38 C CB -1.397 26.382 27.740 0.065 0.000 1.847 38 C HN 0.545 nan 8.230 nan 0.000 0.534 39 T N 0.353 114.893 114.554 -0.024 0.000 2.896 39 T HA -0.112 4.254 4.350 0.026 0.000 0.263 39 T C 1.783 176.457 174.700 -0.043 0.000 1.050 39 T CA 1.575 63.670 62.100 -0.007 0.000 1.140 39 T CB -0.155 68.733 68.868 0.034 0.000 0.877 39 T HN 0.646 nan 8.240 nan 0.000 0.457 40 E N 1.518 121.694 120.200 -0.040 0.000 2.107 40 E HA 0.013 4.379 4.350 0.026 0.000 0.191 40 E C 2.014 178.569 176.600 -0.075 0.000 0.982 40 E CA 1.233 57.610 56.400 -0.038 0.000 0.809 40 E CB -0.372 29.320 29.700 -0.013 0.000 0.756 40 E HN 0.427 nan 8.360 nan 0.000 0.459 41 M N 0.108 119.632 119.600 -0.128 0.000 2.296 41 M HA -0.090 4.406 4.480 0.026 0.000 0.265 41 M C 2.221 178.395 176.300 -0.210 0.000 1.064 41 M CA 1.621 56.805 55.300 -0.193 0.000 1.109 41 M CB -0.166 32.260 32.600 -0.290 0.000 1.396 41 M HN 0.216 nan 8.290 nan 0.000 0.430 42 E N 0.653 120.729 120.200 -0.207 0.000 2.152 42 E HA -0.151 4.214 4.350 0.026 0.000 0.192 42 E C 1.962 178.509 176.600 -0.089 0.000 0.983 42 E CA 0.847 57.148 56.400 -0.166 0.000 0.818 42 E CB 0.284 29.909 29.700 -0.125 0.000 0.758 42 E HN 0.240 nan 8.360 nan 0.000 0.467 43 K N 0.799 121.159 120.400 -0.067 0.000 2.002 43 K HA -0.166 4.170 4.320 0.026 0.000 0.209 43 K C 1.916 178.493 176.600 -0.038 0.000 1.048 43 K CA 1.610 57.874 56.287 -0.039 0.000 0.930 43 K CB -0.199 32.285 32.500 -0.026 0.000 0.714 43 K HN 0.275 nan 8.250 nan 0.000 0.438 44 E N -0.507 119.665 120.200 -0.046 0.000 2.463 44 E HA -0.078 4.288 4.350 0.026 0.000 0.201 44 E C 0.790 177.368 176.600 -0.037 0.000 1.045 44 E CA 0.483 56.863 56.400 -0.033 0.000 0.872 44 E CB -0.096 29.586 29.700 -0.031 0.000 0.797 44 E HN 0.545 nan 8.360 nan 0.000 0.538 45 G N 1.425 110.190 108.800 -0.058 0.000 2.147 45 G HA2 -0.348 3.628 3.960 0.026 0.000 0.244 45 G HA3 -0.348 3.628 3.960 0.026 0.000 0.244 45 G C 0.705 175.567 174.900 -0.064 0.000 1.005 45 G CA 0.735 45.806 45.100 -0.050 0.000 0.713 45 G HN 0.278 nan 8.290 nan 0.000 0.515 46 K N -0.564 119.764 120.400 -0.120 0.000 2.137 46 K HA 0.318 4.654 4.320 0.026 0.000 0.202 46 K C 1.502 177.968 176.600 -0.223 0.000 1.052 46 K CA 1.332 57.520 56.287 -0.165 0.000 0.961 46 K CB 0.213 32.545 32.500 -0.280 0.000 0.741 46 K HN 0.775 nan 8.250 nan 0.000 0.452 47 I N -2.871 117.526 120.570 -0.288 0.000 3.002 47 I HA 0.426 4.612 4.170 0.026 0.000 0.310 47 I C -0.957 175.044 176.117 -0.193 0.000 1.087 47 I CA -0.996 60.108 61.300 -0.327 0.000 1.017 47 I CB 2.443 40.117 38.000 -0.543 0.000 1.226 47 I HN -0.322 nan 8.210 nan 0.000 0.443 48 S N 2.132 117.779 115.700 -0.088 0.000 2.605 48 S HA 0.347 4.833 4.470 0.026 0.000 0.308 48 S C -0.593 174.092 174.600 0.142 0.000 1.113 48 S CA -0.693 57.514 58.200 0.012 0.000 1.049 48 S CB 1.524 64.723 63.200 -0.003 0.000 1.001 48 S HN 0.602 nan 8.310 nan 0.000 0.480 49 K N 4.094 124.626 120.400 0.221 0.000 2.416 49 K HA 0.283 4.619 4.320 0.026 0.000 0.283 49 K C -0.044 176.533 176.600 -0.038 0.000 1.037 49 K CA 0.046 56.401 56.287 0.112 0.000 0.995 49 K CB 0.035 32.570 32.500 0.058 0.000 0.938 49 K HN 0.662 nan 8.250 nan 0.000 0.475 50 I N 0.154 120.650 120.570 -0.124 0.000 3.264 50 I HA 0.699 4.885 4.170 0.026 0.000 0.309 50 I C 0.334 176.371 176.117 -0.134 0.000 1.099 50 I CA -1.154 60.082 61.300 -0.106 0.000 0.989 50 I CB 1.945 39.891 38.000 -0.090 0.000 1.250 50 I HN 0.618 nan 8.210 nan 0.000 0.478 51 G N 0.457 109.195 108.800 -0.104 0.000 3.247 51 G HA2 0.519 4.495 3.960 0.026 0.000 0.163 51 G HA3 0.519 4.495 3.960 0.026 0.000 0.163 51 G C -1.984 172.857 174.900 -0.098 0.000 1.206 51 G CA -0.482 44.557 45.100 -0.103 0.000 0.918 51 G HN 0.515 nan 8.290 nan 0.000 0.625 52 P HA -0.051 nan 4.420 nan 0.000 0.211 52 P C 1.656 178.905 177.300 -0.086 0.000 1.179 52 P CA 1.163 64.215 63.100 -0.080 0.000 0.910 52 P CB 0.103 31.763 31.700 -0.067 0.000 0.785 53 E N 0.362 120.515 120.200 -0.078 0.000 2.154 53 E HA -0.259 4.107 4.350 0.026 0.000 0.240 53 E C 0.803 177.334 176.600 -0.115 0.000 1.059 53 E CA 1.203 57.553 56.400 -0.083 0.000 0.954 53 E CB -1.431 28.229 29.700 -0.067 0.000 0.842 53 E HN 0.138 nan 8.360 nan 0.000 0.508 54 N N 1.601 120.237 118.700 -0.106 0.000 2.256 54 N HA -0.113 4.642 4.740 0.026 0.000 0.277 54 N C -1.952 173.434 175.510 -0.208 0.000 1.362 54 N CA -0.228 52.746 53.050 -0.127 0.000 0.861 54 N CB 0.638 39.095 38.487 -0.051 0.000 1.136 54 N HN 0.065 nan 8.380 nan 0.000 0.492 55 P HA 0.055 nan 4.420 nan 0.000 0.235 55 P C -0.528 176.531 177.300 -0.402 0.000 1.177 55 P CA 0.711 63.531 63.100 -0.466 0.000 0.785 55 P CB 0.163 31.484 31.700 -0.633 0.000 0.885 56 Y N -0.100 120.216 120.300 0.027 0.000 2.326 56 Y HA 0.494 5.060 4.550 0.026 0.000 0.324 56 Y C 1.063 176.996 175.900 0.055 0.000 1.291 56 Y CA -0.480 57.657 58.100 0.061 0.000 1.348 56 Y CB 0.400 38.926 38.460 0.111 0.000 1.294 56 Y HN -0.175 nan 8.280 nan 0.000 0.525 57 N N -0.933 117.923 118.700 0.260 0.000 3.049 57 N HA 0.213 4.969 4.740 0.026 0.000 0.244 57 N C -2.057 173.560 175.510 0.178 0.000 1.203 57 N CA -0.312 52.847 53.050 0.182 0.000 0.945 57 N CB 1.908 40.453 38.487 0.097 0.000 1.616 57 N HN 0.677 nan 8.380 nan 0.000 0.505 58 T N 2.796 117.455 114.554 0.175 0.000 2.861 58 T HA 0.532 4.898 4.350 0.026 0.000 0.287 58 T C -2.678 172.032 174.700 0.016 0.000 1.003 58 T CA -0.925 61.229 62.100 0.090 0.000 0.977 58 T CB 2.179 71.064 68.868 0.027 0.000 0.996 58 T HN 0.362 nan 8.240 nan 0.000 0.448 59 P HA 0.218 nan 4.420 nan 0.000 0.268 59 P C -0.823 176.255 177.300 -0.370 0.000 1.205 59 P CA -0.271 62.716 63.100 -0.190 0.000 0.771 59 P CB 0.976 32.581 31.700 -0.159 0.000 0.858 60 V N 4.480 124.132 119.914 -0.437 0.000 2.540 60 V HA 0.557 4.693 4.120 0.026 0.000 0.302 60 V C -1.104 174.653 176.094 -0.561 0.000 1.035 60 V CA -0.660 61.400 62.300 -0.399 0.000 0.873 60 V CB 0.766 32.497 31.823 -0.153 0.000 0.992 60 V HN 0.285 nan 8.190 nan 0.000 0.428 61 F N 4.102 123.993 119.950 -0.098 0.000 2.557 61 F HA 0.903 5.446 4.527 0.026 0.000 0.336 61 F C 0.510 176.248 175.800 -0.103 0.000 1.058 61 F CA -0.382 57.538 58.000 -0.133 0.000 0.988 61 F CB 2.026 40.919 39.000 -0.177 0.000 1.275 61 F HN 0.659 nan 8.300 nan 0.000 0.488 62 A N 2.052 124.939 122.820 0.111 0.000 2.343 62 A HA 0.829 5.165 4.320 0.026 0.000 0.308 62 A C -0.929 176.770 177.584 0.191 0.000 1.092 62 A CA -0.512 51.542 52.037 0.028 0.000 0.751 62 A CB 0.684 19.501 19.000 -0.305 0.000 1.203 62 A HN 0.743 nan 8.150 nan 0.000 0.452 63 I N -0.350 120.434 120.570 0.357 0.000 3.145 63 I HA 0.804 4.989 4.170 0.026 0.000 0.313 63 I C -0.634 175.708 176.117 0.376 0.000 1.122 63 I CA -1.179 60.341 61.300 0.368 0.000 0.987 63 I CB 2.558 40.646 38.000 0.147 0.000 1.236 63 I HN 0.706 nan 8.210 nan 0.000 0.453 69 T N 1.501 115.982 114.554 -0.120 0.000 6.387 69 T HA -0.226 4.140 4.350 0.026 0.000 0.290 69 T C -0.102 174.447 174.700 -0.251 0.000 1.901 69 T CA 2.318 64.314 62.100 -0.174 0.000 3.035 69 T CB -1.889 66.903 68.868 -0.126 0.000 1.917 69 T HN 1.081 nan 8.240 nan 0.000 1.121 70 K N -0.887 119.376 120.400 -0.228 0.000 2.401 70 K HA 0.667 5.003 4.320 0.026 0.000 0.255 70 K C -0.808 175.597 176.600 -0.325 0.000 1.062 70 K CA -1.258 54.878 56.287 -0.251 0.000 0.999 70 K CB 1.038 33.499 32.500 -0.065 0.000 1.415 70 K HN 0.213 nan 8.250 nan 0.000 0.576 71 W N 0.331 121.638 121.300 0.013 0.000 2.496 71 W HA 0.490 5.166 4.660 0.026 0.000 0.327 71 W C -0.279 176.253 176.519 0.022 0.000 1.086 71 W CA -0.816 56.538 57.345 0.016 0.000 1.222 71 W CB 1.702 31.174 29.460 0.021 0.000 1.304 71 W HN 0.323 nan 8.180 nan 0.000 0.547 72 R N 2.175 122.873 120.500 0.331 0.000 2.628 72 R HA 0.334 4.690 4.340 0.026 0.000 0.288 72 R C -0.651 175.753 176.300 0.173 0.000 0.980 72 R CA -1.309 54.909 56.100 0.197 0.000 0.891 72 R CB 2.362 32.741 30.300 0.132 0.000 1.188 72 R HN 0.371 nan 8.270 nan 0.000 0.450 73 K N 2.245 122.723 120.400 0.130 0.000 2.326 73 K HA 0.234 4.569 4.320 0.026 0.000 0.275 73 K C -1.018 175.637 176.600 0.092 0.000 1.018 73 K CA -0.231 56.108 56.287 0.087 0.000 0.962 73 K CB 0.557 33.090 32.500 0.055 0.000 0.953 73 K HN 0.358 nan 8.250 nan 0.000 0.475 74 L N 4.505 125.768 121.223 0.067 0.000 2.516 74 L HA 0.332 4.688 4.340 0.026 0.000 0.267 74 L C -1.756 175.127 176.870 0.023 0.000 0.957 74 L CA -0.533 54.357 54.840 0.084 0.000 0.860 74 L CB 2.046 44.180 42.059 0.125 0.000 1.265 74 L HN 0.359 nan 8.230 nan 0.000 0.403 75 V N 3.385 123.267 119.914 -0.052 0.000 2.417 75 V HA 0.393 4.529 4.120 0.026 0.000 0.291 75 V C -0.638 175.294 176.094 -0.270 0.000 1.024 75 V CA -0.598 61.530 62.300 -0.287 0.000 0.861 75 V CB 1.628 33.125 31.823 -0.544 0.000 0.985 75 V HN 0.697 nan 8.190 nan 0.000 0.436 76 D N 3.525 123.818 120.400 -0.178 0.000 2.422 76 D HA 0.270 4.926 4.640 0.026 0.000 0.227 76 D C 0.328 176.582 176.300 -0.077 0.000 1.190 76 D CA -0.069 53.930 54.000 -0.001 0.000 0.905 76 D CB 0.334 41.266 40.800 0.220 0.000 1.034 76 D HN 0.448 nan 8.370 nan 0.000 0.507 77 F N 2.069 122.115 119.950 0.160 0.000 2.731 77 F HA 0.189 4.731 4.527 0.026 0.000 0.304 77 F C 2.165 178.071 175.800 0.176 0.000 1.133 77 F CA -0.416 57.693 58.000 0.180 0.000 1.380 77 F CB 0.226 39.362 39.000 0.226 0.000 1.079 77 F HN 0.213 nan 8.300 nan 0.000 0.550 78 R N 0.432 121.099 120.500 0.279 0.000 2.134 78 R HA -0.230 4.126 4.340 0.026 0.000 0.248 78 R C 2.023 178.442 176.300 0.199 0.000 1.143 78 R CA 1.823 58.046 56.100 0.206 0.000 0.957 78 R CB -0.336 30.061 30.300 0.160 0.000 0.867 78 R HN 0.250 nan 8.270 nan 0.000 0.441 79 E N 0.653 120.975 120.200 0.203 0.000 2.015 79 E HA -0.172 4.194 4.350 0.026 0.000 0.191 79 E C 2.015 178.735 176.600 0.199 0.000 0.991 79 E CA 0.855 57.361 56.400 0.176 0.000 0.802 79 E CB -0.465 29.330 29.700 0.159 0.000 0.759 79 E HN 0.125 nan 8.360 nan 0.000 0.447 80 L N 2.204 123.595 121.223 0.281 0.000 2.021 80 L HA -0.252 4.103 4.340 0.026 0.000 0.215 80 L C 1.662 178.716 176.870 0.306 0.000 1.074 80 L CA 1.871 56.891 54.840 0.299 0.000 0.760 80 L CB -0.869 41.453 42.059 0.438 0.000 0.889 80 L HN 0.040 nan 8.230 nan 0.000 0.433 81 N N 0.816 119.713 118.700 0.328 0.000 2.037 81 N HA -0.261 4.495 4.740 0.026 0.000 0.196 81 N C 1.584 177.170 175.510 0.127 0.000 1.034 81 N CA 2.110 55.290 53.050 0.216 0.000 0.861 81 N CB -0.538 38.045 38.487 0.160 0.000 1.039 81 N HN 0.651 nan 8.380 nan 0.000 0.427 82 K N 0.506 120.973 120.400 0.113 0.000 2.574 82 K HA 0.033 4.369 4.320 0.026 0.000 0.193 82 K C 1.199 177.833 176.600 0.056 0.000 1.035 82 K CA 0.907 57.235 56.287 0.068 0.000 0.982 82 K CB 0.095 32.633 32.500 0.064 0.000 0.795 82 K HN 0.129 nan 8.250 nan 0.000 0.491 83 R N 0.402 120.949 120.500 0.079 0.000 2.404 83 R HA 0.124 4.480 4.340 0.026 0.000 0.237 83 R C -0.140 176.195 176.300 0.058 0.000 0.907 83 R CA -0.021 56.104 56.100 0.042 0.000 1.063 83 R CB 0.859 31.164 30.300 0.008 0.000 1.134 83 R HN 0.052 nan 8.270 nan 0.000 0.529 84 T N 2.282 116.908 114.554 0.120 0.000 2.909 84 T HA 0.076 4.442 4.350 0.026 0.000 0.289 84 T C 0.152 174.817 174.700 -0.058 0.000 1.005 84 T CA -0.467 61.716 62.100 0.139 0.000 1.084 84 T CB 1.445 70.484 68.868 0.284 0.000 0.975 84 T HN 0.208 nan 8.240 nan 0.000 0.509 85 Q N 1.895 121.585 119.800 -0.183 0.000 2.614 85 Q HA 0.131 4.487 4.340 0.026 0.000 0.244 85 Q C -0.970 174.687 176.000 -0.572 0.000 1.097 85 Q CA -0.211 55.381 55.803 -0.351 0.000 0.986 85 Q CB 0.201 28.687 28.738 -0.420 0.000 1.308 85 Q HN 0.454 nan 8.270 nan 0.000 0.546 86 D N 0.381 120.505 120.400 -0.459 0.000 2.255 86 D HA 0.355 5.011 4.640 0.026 0.000 0.249 86 D C -1.125 174.833 176.300 -0.571 0.000 1.078 86 D CA -0.040 53.729 54.000 -0.385 0.000 0.896 86 D CB 0.550 41.246 40.800 -0.173 0.000 1.194 86 D HN 0.312 nan 8.370 nan 0.000 0.429 87 F N 0.240 120.132 119.950 -0.097 0.000 2.557 87 F HA 0.395 4.938 4.527 0.026 0.000 0.336 87 F C -0.094 175.727 175.800 0.035 0.000 1.058 87 F CA -1.250 56.718 58.000 -0.054 0.000 0.988 87 F CB 0.649 39.570 39.000 -0.131 0.000 1.275 87 F HN 0.312 nan 8.300 nan 0.000 0.488 88 W N 3.436 124.804 121.300 0.114 0.000 2.308 88 W HA 0.222 4.898 4.660 0.026 0.000 0.324 88 W C 0.019 176.549 176.519 0.019 0.000 1.387 88 W CA -1.206 56.158 57.345 0.032 0.000 1.250 88 W CB -0.176 29.293 29.460 0.016 0.000 1.257 88 W HN 0.536 nan 8.180 nan 0.000 0.554 89 E N 3.423 123.387 120.200 -0.394 0.000 2.765 89 E HA 0.120 4.486 4.350 0.026 0.000 0.256 89 E C -0.484 175.680 176.600 -0.727 0.000 0.935 89 E CA -0.113 56.003 56.400 -0.474 0.000 0.954 89 E CB -0.182 29.294 29.700 -0.375 0.000 0.908 89 E HN 0.210 nan 8.360 nan 0.000 0.500 90 V N 3.583 123.230 119.914 -0.445 0.000 2.637 90 V HA -0.018 4.118 4.120 0.026 0.000 0.296 90 V C 0.826 176.680 176.094 -0.401 0.000 1.046 90 V CA -0.607 61.441 62.300 -0.420 0.000 1.066 90 V CB 0.957 32.619 31.823 -0.267 0.000 0.968 90 V HN 0.700 nan 8.190 nan 0.000 0.483 91 Q N 2.745 122.304 119.800 -0.401 0.000 2.349 91 Q HA 0.171 4.527 4.340 0.026 0.000 0.287 91 Q C 0.289 176.174 176.000 -0.193 0.000 1.044 91 Q CA 0.526 56.161 55.803 -0.279 0.000 0.918 91 Q CB 0.723 29.339 28.738 -0.204 0.000 1.242 91 Q HN 0.682 nan 8.270 nan 0.000 0.405 92 L N 1.178 122.321 121.223 -0.134 0.000 2.959 92 L HA 0.318 4.674 4.340 0.026 0.000 0.259 92 L C 0.855 177.711 176.870 -0.024 0.000 1.185 92 L CA -0.265 54.525 54.840 -0.083 0.000 0.998 92 L CB 0.743 42.756 42.059 -0.076 0.000 1.337 92 L HN 0.499 nan 8.230 nan 0.000 0.555 93 G N 1.070 109.863 108.800 -0.012 0.000 2.332 93 G HA2 0.549 4.525 3.960 0.026 0.000 0.310 93 G HA3 0.549 4.525 3.960 0.026 0.000 0.310 93 G C -0.422 174.545 174.900 0.112 0.000 1.123 93 G CA -0.273 44.848 45.100 0.035 0.000 0.873 93 G HN -0.079 nan 8.290 nan 0.000 0.460 94 I N 2.773 123.433 120.570 0.149 0.000 2.354 94 I HA 0.288 4.474 4.170 0.026 0.000 0.292 94 I C -1.934 174.314 176.117 0.219 0.000 0.989 94 I CA -2.887 58.567 61.300 0.258 0.000 1.188 94 I CB 0.877 38.977 38.000 0.165 0.000 1.342 94 I HN 0.260 nan 8.210 nan 0.000 0.457 95 P HA 0.060 nan 4.420 nan 0.000 0.267 95 P C -0.692 176.708 177.300 0.166 0.000 1.201 95 P CA 0.329 63.517 63.100 0.147 0.000 0.775 95 P CB 0.325 32.065 31.700 0.066 0.000 0.854 96 H N 2.911 121.921 119.070 -0.100 0.000 2.481 96 H HA 0.249 4.821 4.556 0.026 0.000 0.333 96 H C -1.457 173.656 175.328 -0.358 0.000 1.066 96 H CA -2.094 53.819 56.048 -0.225 0.000 1.209 96 H CB 1.499 31.113 29.762 -0.246 0.000 1.445 96 H HN 0.264 nan 8.280 nan 0.000 0.488 97 P HA -0.217 nan 4.420 nan 0.000 0.220 97 P C 0.861 177.955 177.300 -0.344 0.000 1.144 97 P CA 1.427 64.125 63.100 -0.670 0.000 0.800 97 P CB 0.120 30.973 31.700 -1.413 0.000 0.772 98 A N 0.071 122.889 122.820 -0.003 0.000 2.066 98 A HA 0.104 4.440 4.320 0.026 0.000 0.218 98 A C 2.239 180.021 177.584 0.331 0.000 1.157 98 A CA 1.424 53.664 52.037 0.338 0.000 0.670 98 A CB -1.253 18.004 19.000 0.429 0.000 0.804 98 A HN 0.337 nan 8.150 nan 0.000 0.453 99 G N -0.818 107.957 108.800 -0.042 0.000 3.502 99 G HA2 0.442 4.418 3.960 0.026 0.000 0.267 99 G HA3 0.442 4.418 3.960 0.026 0.000 0.267 99 G C 0.199 175.155 174.900 0.094 0.000 1.090 99 G CA -0.242 44.716 45.100 -0.237 0.000 0.795 99 G HN 0.358 nan 8.290 nan 0.000 0.535 100 I N 0.592 121.298 120.570 0.226 0.000 2.437 100 I HA 0.299 4.485 4.170 0.026 0.000 0.298 100 I C -0.248 176.039 176.117 0.282 0.000 0.984 100 I CA -0.801 60.632 61.300 0.223 0.000 1.214 100 I CB 1.926 39.969 38.000 0.072 0.000 1.365 100 I HN -0.118 nan 8.210 nan 0.000 0.469 101 K N 4.930 125.453 120.400 0.204 0.000 2.234 101 K HA 0.252 4.588 4.320 0.026 0.000 0.282 101 K C -0.273 176.315 176.600 -0.020 0.000 1.039 101 K CA -0.721 55.655 56.287 0.149 0.000 0.928 101 K CB 1.144 33.722 32.500 0.131 0.000 1.039 101 K HN 0.392 nan 8.250 nan 0.000 0.470 102 K N 2.912 123.315 120.400 0.005 0.000 2.451 102 K HA -0.006 4.330 4.320 0.026 0.000 0.280 102 K C -0.469 176.087 176.600 -0.073 0.000 1.020 102 K CA 0.367 56.608 56.287 -0.077 0.000 1.008 102 K CB 0.484 33.042 32.500 0.096 0.000 0.917 102 K HN 0.287 nan 8.250 nan 0.000 0.478 103 K N 3.549 123.876 120.400 -0.121 0.000 2.375 103 K HA 0.185 4.521 4.320 0.026 0.000 0.249 103 K C 0.352 176.901 176.600 -0.085 0.000 0.942 103 K CA -0.668 55.563 56.287 -0.092 0.000 0.806 103 K CB 1.723 34.152 32.500 -0.118 0.000 1.227 103 K HN 0.519 nan 8.250 nan 0.000 0.430 104 K N 0.526 120.881 120.400 -0.076 0.000 2.057 104 K HA -0.009 4.327 4.320 0.026 0.000 0.207 104 K C 0.305 176.820 176.600 -0.142 0.000 1.049 104 K CA 1.172 57.411 56.287 -0.080 0.000 0.931 104 K CB 0.112 32.573 32.500 -0.065 0.000 0.714 104 K HN 0.343 nan 8.250 nan 0.000 0.440 105 S N -0.010 115.539 115.700 -0.251 0.000 2.536 105 S HA 0.474 4.960 4.470 0.026 0.000 0.287 105 S C -1.084 173.291 174.600 -0.374 0.000 1.101 105 S CA -0.859 57.073 58.200 -0.446 0.000 0.950 105 S CB 2.760 65.343 63.200 -1.029 0.000 1.056 105 S HN -0.121 nan 8.310 nan 0.000 0.481 106 V N 2.325 122.130 119.914 -0.181 0.000 2.733 106 V HA 0.588 4.724 4.120 0.026 0.000 0.306 106 V C -0.755 175.400 176.094 0.102 0.000 1.084 106 V CA -0.520 61.769 62.300 -0.018 0.000 0.905 106 V CB 2.337 34.153 31.823 -0.012 0.000 1.010 106 V HN 0.936 nan 8.190 nan 0.000 0.424 107 T N 3.772 118.397 114.554 0.118 0.000 2.841 107 T HA 0.516 4.882 4.350 0.026 0.000 0.285 107 T C -0.568 174.100 174.700 -0.054 0.000 0.991 107 T CA -0.418 61.733 62.100 0.084 0.000 0.966 107 T CB 1.673 70.631 68.868 0.149 0.000 0.962 107 T HN 0.730 nan 8.240 nan 0.000 0.438 108 V N 4.190 124.011 119.914 -0.156 0.000 2.427 108 V HA 0.812 4.948 4.120 0.026 0.000 0.286 108 V C -1.527 174.514 176.094 -0.089 0.000 1.034 108 V CA -0.714 61.503 62.300 -0.140 0.000 0.893 108 V CB 0.667 32.311 31.823 -0.299 0.000 0.982 108 V HN 0.614 nan 8.190 nan 0.000 0.452 109 L N 6.933 128.099 121.223 -0.095 0.000 2.381 109 L HA 0.591 4.947 4.340 0.026 0.000 0.274 109 L C -0.323 176.498 176.870 -0.083 0.000 0.988 109 L CA -0.384 54.407 54.840 -0.082 0.000 0.824 109 L CB 1.857 43.864 42.059 -0.087 0.000 1.263 109 L HN 0.886 nan 8.230 nan 0.000 0.410 110 D N 2.497 122.873 120.400 -0.040 0.000 2.256 110 D HA 0.268 4.924 4.640 0.026 0.000 0.240 110 D C -0.458 175.838 176.300 -0.006 0.000 1.062 110 D CA -0.572 53.412 54.000 -0.027 0.000 0.832 110 D CB 2.435 43.233 40.800 -0.003 0.000 1.135 110 D HN 0.174 nan 8.370 nan 0.000 0.484 111 V N 3.524 123.444 119.914 0.011 0.000 2.364 111 V HA 0.188 4.324 4.120 0.026 0.000 0.252 111 V C 1.924 178.012 176.094 -0.009 0.000 1.075 111 V CA 0.182 62.514 62.300 0.054 0.000 1.033 111 V CB 0.049 31.996 31.823 0.207 0.000 1.116 111 V HN 0.837 nan 8.190 nan 0.000 0.488 112 G N 5.027 113.830 108.800 0.006 0.000 3.029 112 G HA2 -0.261 3.714 3.960 0.026 0.000 0.206 112 G HA3 -0.261 3.714 3.960 0.026 0.000 0.206 112 G C 0.605 175.449 174.900 -0.093 0.000 1.295 112 G CA 0.894 45.979 45.100 -0.024 0.000 0.767 112 G HN 0.886 nan 8.290 nan 0.000 0.832 113 D N 1.779 122.153 120.400 -0.043 0.000 2.671 113 D HA 0.407 5.063 4.640 0.026 0.000 0.228 113 D C 1.405 177.667 176.300 -0.063 0.000 1.102 113 D CA 0.549 54.507 54.000 -0.070 0.000 1.044 113 D CB 0.336 41.169 40.800 0.055 0.000 1.113 113 D HN 0.332 nan 8.370 nan 0.000 0.480 114 A N 2.188 124.852 122.820 -0.259 0.000 1.908 114 A HA -0.307 4.029 4.320 0.026 0.000 0.211 114 A C 1.468 179.053 177.584 0.001 0.000 1.225 114 A CA 1.204 53.036 52.037 -0.341 0.000 0.689 114 A CB -1.074 17.158 19.000 -1.279 0.000 0.843 114 A HN 0.412 nan 8.150 nan 0.000 0.472 115 Y N -0.820 119.321 120.300 -0.265 0.000 1.938 115 Y HA -0.283 4.283 4.550 0.026 0.000 0.253 115 Y C 2.351 178.382 175.900 0.219 0.000 1.163 115 Y CA 1.226 59.313 58.100 -0.021 0.000 1.086 115 Y CB -1.930 36.422 38.460 -0.180 0.000 0.928 115 Y HN 0.349 nan 8.280 nan 0.000 0.493 116 F N -0.229 119.875 119.950 0.257 0.000 2.257 116 F HA -0.232 4.311 4.527 0.027 0.000 0.302 116 F C 2.668 178.577 175.800 0.181 0.000 1.056 116 F CA 1.472 59.596 58.000 0.205 0.000 1.353 116 F CB -1.520 37.575 39.000 0.159 0.000 1.064 116 F HN 0.074 nan 8.300 nan 0.000 0.520 117 S N -0.694 115.231 115.700 0.374 0.000 2.603 117 S HA 0.123 4.608 4.470 0.026 0.000 0.220 117 S C 0.362 175.113 174.600 0.251 0.000 0.967 117 S CA -0.046 58.319 58.200 0.275 0.000 0.920 117 S CB -0.312 63.036 63.200 0.247 0.000 0.773 117 S HN -0.093 nan 8.310 nan 0.000 0.529 118 V N 4.255 124.340 119.914 0.285 0.000 2.495 118 V HA 0.473 4.608 4.120 0.026 0.000 0.298 118 V C -2.313 173.893 176.094 0.186 0.000 1.031 118 V CA -2.252 60.179 62.300 0.217 0.000 0.871 118 V CB 1.768 33.729 31.823 0.229 0.000 0.988 118 V HN 0.206 nan 8.190 nan 0.000 0.432 119 P HA 0.139 nan 4.420 nan 0.000 0.271 119 P C -0.693 176.675 177.300 0.114 0.000 1.218 119 P CA -0.107 63.066 63.100 0.122 0.000 0.780 119 P CB 1.401 33.162 31.700 0.101 0.000 0.901 120 L N 2.360 123.647 121.223 0.107 0.000 2.357 120 L HA 0.253 4.609 4.340 0.026 0.000 0.273 120 L C 0.587 177.516 176.870 0.097 0.000 1.080 120 L CA -0.481 54.413 54.840 0.090 0.000 0.803 120 L CB 1.179 43.279 42.059 0.069 0.000 1.174 120 L HN 0.395 nan 8.230 nan 0.000 0.443 121 D N 2.419 122.884 120.400 0.109 0.000 2.451 121 D HA -0.094 4.562 4.640 0.026 0.000 0.254 121 D C 1.356 177.739 176.300 0.138 0.000 1.204 121 D CA 0.102 54.177 54.000 0.125 0.000 0.896 121 D CB 0.905 41.791 40.800 0.143 0.000 1.136 121 D HN 0.465 nan 8.370 nan 0.000 0.499 122 E N 3.118 123.376 120.200 0.098 0.000 2.147 122 E HA -0.273 4.093 4.350 0.026 0.000 0.199 122 E C 0.602 177.242 176.600 0.067 0.000 1.005 122 E CA 1.195 57.639 56.400 0.072 0.000 0.810 122 E CB -0.225 29.507 29.700 0.053 0.000 0.736 122 E HN 0.590 nan 8.360 nan 0.000 0.460 123 D N -0.741 119.718 120.400 0.099 0.000 2.363 123 D HA 0.001 4.657 4.640 0.026 0.000 0.226 123 D C 0.788 177.161 176.300 0.121 0.000 1.020 123 D CA 0.293 54.347 54.000 0.089 0.000 0.892 123 D CB -0.148 40.722 40.800 0.117 0.000 0.900 123 D HN 0.174 nan 8.370 nan 0.000 0.531 124 F N 0.571 120.517 119.950 -0.007 0.000 2.727 124 F HA 0.190 4.732 4.527 0.026 0.000 0.302 124 F C 1.944 177.693 175.800 -0.084 0.000 1.107 124 F CA -0.181 57.835 58.000 0.027 0.000 1.277 124 F CB 0.344 39.403 39.000 0.098 0.000 1.079 124 F HN -0.284 nan 8.300 nan 0.000 0.594 125 R N 1.221 121.704 120.500 -0.029 0.000 2.119 125 R HA -0.232 4.124 4.340 0.026 0.000 0.246 125 R C 2.117 178.327 176.300 -0.151 0.000 1.146 125 R CA 2.150 58.218 56.100 -0.054 0.000 0.962 125 R CB -0.657 29.647 30.300 0.006 0.000 0.863 125 R HN 0.377 nan 8.270 nan 0.000 0.442 126 K N -0.239 119.993 120.400 -0.280 0.000 2.281 126 K HA -0.175 4.160 4.320 0.026 0.000 0.203 126 K C 1.156 177.607 176.600 -0.248 0.000 1.046 126 K CA 1.547 57.682 56.287 -0.254 0.000 0.938 126 K CB -0.295 32.027 32.500 -0.296 0.000 0.737 126 K HN 0.226 nan 8.250 nan 0.000 0.458 127 Y N 2.406 122.487 120.300 -0.365 0.000 2.561 127 Y HA -0.032 4.534 4.550 0.026 0.000 0.291 127 Y C 2.071 177.851 175.900 -0.199 0.000 1.141 127 Y CA 1.021 58.820 58.100 -0.501 0.000 1.303 127 Y CB -0.217 37.644 38.460 -0.999 0.000 1.015 127 Y HN 0.317 nan 8.280 nan 0.000 0.547 128 T N -2.793 111.794 114.554 0.054 0.000 3.145 128 T HA 0.542 4.908 4.350 0.026 0.000 0.255 128 T C 0.753 175.747 174.700 0.491 0.000 1.039 128 T CA -0.093 62.195 62.100 0.314 0.000 0.928 128 T CB -0.528 68.490 68.868 0.250 0.000 1.029 128 T HN 0.158 nan 8.240 nan 0.000 0.554 129 A N 1.907 124.909 122.820 0.304 0.000 2.511 129 A HA 0.549 4.885 4.320 0.026 0.000 0.242 129 A C -0.061 177.697 177.584 0.290 0.000 1.069 129 A CA -0.447 51.721 52.037 0.218 0.000 0.763 129 A CB -0.533 18.530 19.000 0.105 0.000 1.001 129 A HN 0.785 nan 8.150 nan 0.000 0.498 130 F N -0.409 119.621 119.950 0.132 0.000 2.629 130 F HA 0.839 5.382 4.527 0.027 0.000 0.316 130 F C -0.309 175.509 175.800 0.030 0.000 1.081 130 F CA -0.833 57.212 58.000 0.074 0.000 0.954 130 F CB 1.552 40.597 39.000 0.075 0.000 1.337 130 F HN 0.305 nan 8.300 nan 0.000 0.474 131 T N 2.739 117.350 114.554 0.095 0.000 2.841 131 T HA 0.495 4.861 4.350 0.026 0.000 0.285 131 T C -0.495 174.236 174.700 0.050 0.000 0.991 131 T CA -0.417 61.657 62.100 -0.044 0.000 0.966 131 T CB 1.231 70.062 68.868 -0.062 0.000 0.962 131 T HN 0.552 nan 8.240 nan 0.000 0.438 132 I N 5.708 126.281 120.570 0.005 0.000 2.322 132 I HA 0.213 4.399 4.170 0.026 0.000 0.292 132 I C -1.801 174.304 176.117 -0.019 0.000 1.060 132 I CA -2.114 59.211 61.300 0.042 0.000 1.309 132 I CB 0.962 39.004 38.000 0.069 0.000 1.415 132 I HN 0.346 nan 8.210 nan 0.000 0.492 133 P HA -0.031 nan 4.420 nan 0.000 0.282 133 P C -0.416 176.868 177.300 -0.027 0.000 1.294 133 P CA -0.069 63.020 63.100 -0.019 0.000 0.852 133 P CB 0.450 32.146 31.700 -0.005 0.000 1.287 134 S N -2.448 113.238 115.700 -0.022 0.000 2.550 134 S HA 0.359 4.845 4.470 0.026 0.000 0.270 134 S C 0.880 175.471 174.600 -0.016 0.000 1.145 134 S CA -0.582 57.604 58.200 -0.024 0.000 0.852 134 S CB 0.084 63.267 63.200 -0.029 0.000 1.119 134 S HN 0.152 nan 8.310 nan 0.000 0.465 135 I N 2.617 123.178 120.570 -0.015 0.000 2.076 135 I HA -0.106 4.080 4.170 0.026 0.000 0.237 135 I C 0.789 176.902 176.117 -0.007 0.000 1.059 135 I CA 1.164 62.458 61.300 -0.010 0.000 1.317 135 I CB -0.707 37.288 38.000 -0.008 0.000 1.037 135 I HN 0.541 nan 8.210 nan 0.000 0.398 136 N N 2.340 121.035 118.700 -0.010 0.000 2.497 136 N HA 0.111 4.867 4.740 0.026 0.000 0.271 136 N C -0.058 175.445 175.510 -0.012 0.000 1.142 136 N CA -0.119 52.925 53.050 -0.009 0.000 0.965 136 N CB 0.008 38.488 38.487 -0.011 0.000 1.077 136 N HN 0.227 nan 8.380 nan 0.000 0.462 137 N N 1.379 120.073 118.700 -0.010 0.000 2.292 137 N HA 0.033 4.789 4.740 0.026 0.000 0.278 137 N C 0.722 176.221 175.510 -0.017 0.000 1.289 137 N CA -0.075 52.967 53.050 -0.012 0.000 0.934 137 N CB 0.211 38.693 38.487 -0.009 0.000 1.069 137 N HN 0.480 nan 8.380 nan 0.000 0.513 138 E N -1.577 118.611 120.200 -0.020 0.000 3.649 138 E HA -0.235 4.131 4.350 0.026 0.000 0.305 138 E C -0.135 176.448 176.600 -0.028 0.000 0.760 138 E CA 1.164 57.550 56.400 -0.023 0.000 1.038 138 E CB -1.593 28.095 29.700 -0.020 0.000 1.531 138 E HN 0.569 nan 8.360 nan 0.000 0.459 139 T N 0.633 115.169 114.554 -0.030 0.000 2.733 139 T HA 0.350 4.716 4.350 0.026 0.000 0.294 139 T C -1.481 173.191 174.700 -0.047 0.000 0.956 139 T CA -1.573 60.505 62.100 -0.037 0.000 0.987 139 T CB 1.424 70.271 68.868 -0.034 0.000 0.920 139 T HN -0.221 nan 8.240 nan 0.000 0.470 140 P HA -0.149 nan 4.420 nan 0.000 0.224 140 P C 0.707 177.958 177.300 -0.081 0.000 1.031 140 P CA 2.232 65.291 63.100 -0.069 0.000 1.031 140 P CB -0.464 31.190 31.700 -0.077 0.000 0.742 141 G N -2.984 105.761 108.800 -0.091 0.000 2.629 141 G HA2 -0.047 3.929 3.960 0.026 0.000 0.686 141 G HA3 -0.047 3.929 3.960 0.026 0.000 0.686 141 G C -0.764 174.035 174.900 -0.168 0.000 1.232 141 G CA -0.643 44.394 45.100 -0.105 0.000 0.803 141 G HN 0.228 nan 8.290 nan 0.000 0.638 142 I N 1.259 121.704 120.570 -0.209 0.000 2.533 142 I HA 0.313 4.499 4.170 0.026 0.000 0.284 142 I C 0.848 176.652 176.117 -0.522 0.000 1.109 142 I CA -0.102 60.968 61.300 -0.385 0.000 1.412 142 I CB 0.687 38.443 38.000 -0.408 0.000 1.396 142 I HN 0.385 nan 8.210 nan 0.000 0.543 143 R N 6.810 126.946 120.500 -0.607 0.000 2.338 143 R HA 0.584 4.939 4.340 0.026 0.000 0.317 143 R C -1.128 174.733 176.300 -0.733 0.000 0.968 143 R CA -0.614 55.153 56.100 -0.556 0.000 0.849 143 R CB 1.651 31.756 30.300 -0.326 0.000 1.128 143 R HN 0.530 nan 8.270 nan 0.000 0.448 144 Y N 0.406 120.318 120.300 -0.646 0.000 2.609 144 Y HA 0.300 4.866 4.550 0.026 0.000 0.342 144 Y C 0.120 175.729 175.900 -0.484 0.000 1.058 144 Y CA -1.072 56.651 58.100 -0.628 0.000 1.055 144 Y CB 2.635 40.587 38.460 -0.848 0.000 1.292 144 Y HN 0.450 nan 8.280 nan 0.000 0.476 145 Q N -0.024 119.764 119.800 -0.021 0.000 2.416 145 Q HA 0.497 4.853 4.340 0.026 0.000 0.281 145 Q C -2.231 173.809 176.000 0.068 0.000 1.067 145 Q CA -1.119 54.739 55.803 0.091 0.000 0.809 145 Q CB 2.178 30.946 28.738 0.051 0.000 1.418 145 Q HN 0.643 nan 8.270 nan 0.000 0.411 146 Y N 1.503 121.880 120.300 0.129 0.000 2.319 146 Y HA 0.232 4.798 4.550 0.027 0.000 0.328 146 Y C 0.854 176.764 175.900 0.017 0.000 1.133 146 Y CA 0.034 58.175 58.100 0.068 0.000 1.265 146 Y CB 1.075 39.573 38.460 0.064 0.000 1.218 146 Y HN 0.718 nan 8.280 nan 0.000 0.508 147 N N 1.592 120.371 118.700 0.131 0.000 2.254 147 N HA 0.065 4.821 4.740 0.026 0.000 0.190 147 N C -0.495 175.092 175.510 0.128 0.000 1.107 147 N CA 0.437 53.541 53.050 0.090 0.000 0.869 147 N CB 0.895 39.401 38.487 0.032 0.000 0.983 147 N HN 0.384 nan 8.380 nan 0.000 0.487 148 V N -2.381 117.656 119.914 0.205 0.000 3.160 148 V HA 0.475 4.610 4.120 0.026 0.000 0.310 148 V C -0.141 176.096 176.094 0.239 0.000 1.181 148 V CA -1.292 61.143 62.300 0.224 0.000 1.047 148 V CB 1.615 33.589 31.823 0.251 0.000 1.068 148 V HN -0.264 nan 8.190 nan 0.000 0.441 149 L N 3.270 124.630 121.223 0.228 0.000 2.737 149 L HA 0.260 4.616 4.340 0.026 0.000 0.275 149 L C -2.202 174.791 176.870 0.204 0.000 1.179 149 L CA -0.323 54.617 54.840 0.167 0.000 0.970 149 L CB -0.765 41.399 42.059 0.175 0.000 1.268 149 L HN 0.591 nan 8.230 nan 0.000 0.485 150 P HA 0.138 nan 4.420 nan 0.000 0.280 150 P C -0.931 176.400 177.300 0.053 0.000 1.244 150 P CA -0.517 62.468 63.100 -0.192 0.000 0.784 150 P CB 0.521 31.713 31.700 -0.846 0.000 0.913 151 Q N 1.692 121.613 119.800 0.202 0.000 2.281 151 Q HA 0.372 4.728 4.340 0.026 0.000 0.267 151 Q C 1.075 177.202 176.000 0.213 0.000 1.053 151 Q CA 0.705 56.611 55.803 0.171 0.000 0.905 151 Q CB 0.012 28.730 28.738 -0.033 0.000 1.195 151 Q HN 0.863 nan 8.270 nan 0.000 0.398 152 G N 2.664 111.564 108.800 0.166 0.000 2.179 152 G HA2 -0.231 3.745 3.960 0.026 0.000 0.220 152 G HA3 -0.231 3.745 3.960 0.026 0.000 0.220 152 G C -0.658 174.364 174.900 0.204 0.000 0.990 152 G CA -0.415 44.803 45.100 0.197 0.000 0.646 152 G HN 0.640 nan 8.290 nan 0.000 0.517 153 W N 2.167 123.368 121.300 -0.165 0.000 2.316 153 W HA 0.638 5.314 4.660 0.027 0.000 0.321 153 W C 1.333 177.713 176.519 -0.233 0.000 1.203 153 W CA -0.494 56.678 57.345 -0.288 0.000 1.214 153 W CB 1.023 30.159 29.460 -0.541 0.000 1.169 153 W HN 0.079 nan 8.180 nan 0.000 0.561 154 K N 2.653 122.587 120.400 -0.777 0.000 2.107 154 K HA -0.211 4.125 4.320 0.026 0.000 0.211 154 K C 1.767 177.728 176.600 -1.065 0.000 1.049 154 K CA 2.239 58.077 56.287 -0.748 0.000 0.927 154 K CB -0.644 31.545 32.500 -0.519 0.000 0.714 154 K HN 0.778 nan 8.250 nan 0.000 0.452 155 G N -0.593 106.976 108.800 -2.051 0.000 2.551 155 G HA2 -0.110 3.866 3.960 0.026 0.000 0.216 155 G HA3 -0.110 3.866 3.960 0.026 0.000 0.216 155 G C 1.321 175.523 174.900 -1.164 0.000 1.137 155 G CA 0.500 44.299 45.100 -2.168 0.000 0.798 155 G HN 0.290 nan 8.290 nan 0.000 0.536 156 S N 1.943 117.217 115.700 -0.709 0.000 2.368 156 S HA -0.126 4.360 4.470 0.026 0.000 0.226 156 S C 0.168 174.400 174.600 -0.614 0.000 1.044 156 S CA 1.746 59.602 58.200 -0.573 0.000 1.062 156 S CB -0.990 61.709 63.200 -0.836 0.000 0.931 156 S HN 0.299 nan 8.310 nan 0.000 0.440 157 P HA -0.089 nan 4.420 nan 0.000 0.215 157 P C 1.525 178.735 177.300 -0.151 0.000 1.157 157 P CA 1.644 64.585 63.100 -0.265 0.000 0.874 157 P CB -0.141 31.429 31.700 -0.217 0.000 0.790 158 A N -0.876 121.772 122.820 -0.288 0.000 1.898 158 A HA -0.162 4.174 4.320 0.026 0.000 0.216 158 A C 2.209 179.712 177.584 -0.134 0.000 1.181 158 A CA 1.461 53.374 52.037 -0.206 0.000 0.620 158 A CB -1.596 17.234 19.000 -0.283 0.000 0.819 158 A HN 0.108 nan 8.150 nan 0.000 0.442 159 I N -1.883 118.556 120.570 -0.219 0.000 2.315 159 I HA -0.194 3.992 4.170 0.026 0.000 0.248 159 I C 2.340 178.453 176.117 -0.007 0.000 1.117 159 I CA 1.353 62.593 61.300 -0.101 0.000 1.404 159 I CB -0.310 37.629 38.000 -0.103 0.000 1.071 159 I HN 0.459 nan 8.210 nan 0.000 0.419 160 F N 1.694 121.591 119.950 -0.089 0.000 2.084 160 F HA -0.272 4.271 4.527 0.026 0.000 0.296 160 F C 2.721 178.515 175.800 -0.010 0.000 1.111 160 F CA 1.995 59.995 58.000 0.000 0.000 1.224 160 F CB -0.378 38.689 39.000 0.111 0.000 0.991 160 F HN -0.008 nan 8.300 nan 0.000 0.471 161 Q N -0.178 119.709 119.800 0.144 0.000 2.077 161 Q HA -0.261 4.095 4.340 0.026 0.000 0.206 161 Q C 2.433 178.388 176.000 -0.074 0.000 0.989 161 Q CA 2.428 58.254 55.803 0.038 0.000 0.853 161 Q CB -0.562 28.215 28.738 0.065 0.000 0.907 161 Q HN 0.463 nan 8.270 nan 0.000 0.418 162 S N -0.626 115.050 115.700 -0.041 0.000 2.359 162 S HA -0.190 4.295 4.470 0.026 0.000 0.224 162 S C 2.036 176.559 174.600 -0.128 0.000 1.035 162 S CA 1.716 59.892 58.200 -0.041 0.000 1.018 162 S CB -0.459 62.738 63.200 -0.006 0.000 0.876 162 S HN 0.557 nan 8.310 nan 0.000 0.448 163 S N 1.342 116.928 115.700 -0.189 0.000 2.353 163 S HA -0.175 4.311 4.470 0.026 0.000 0.222 163 S C 1.865 176.263 174.600 -0.336 0.000 1.035 163 S CA 1.847 59.892 58.200 -0.257 0.000 1.025 163 S CB -0.600 62.432 63.200 -0.280 0.000 0.902 163 S HN 0.602 nan 8.310 nan 0.000 0.440 164 M N 2.024 121.358 119.600 -0.444 0.000 2.089 164 M HA -0.152 4.344 4.480 0.026 0.000 0.257 164 M C 1.979 178.135 176.300 -0.240 0.000 1.071 164 M CA 1.878 56.942 55.300 -0.395 0.000 1.096 164 M CB -1.558 30.790 32.600 -0.419 0.000 1.330 164 M HN 0.243 nan 8.290 nan 0.000 0.403 165 T N 0.598 115.049 114.554 -0.171 0.000 2.684 165 T HA -0.184 4.182 4.350 0.026 0.000 0.267 165 T C 1.843 176.468 174.700 -0.126 0.000 1.036 165 T CA 1.906 63.944 62.100 -0.104 0.000 1.148 165 T CB -0.250 68.586 68.868 -0.053 0.000 0.863 165 T HN 0.460 nan 8.240 nan 0.000 0.436 166 K N 0.403 120.701 120.400 -0.171 0.000 2.063 166 K HA 0.004 4.340 4.320 0.026 0.000 0.208 166 K C 2.202 178.635 176.600 -0.277 0.000 1.048 166 K CA 1.165 57.332 56.287 -0.200 0.000 0.928 166 K CB -0.312 32.054 32.500 -0.224 0.000 0.713 166 K HN 0.363 nan 8.250 nan 0.000 0.442 167 I N 0.920 121.261 120.570 -0.382 0.000 2.493 167 I HA -0.238 3.948 4.170 0.026 0.000 0.254 167 I C 1.924 177.954 176.117 -0.145 0.000 1.160 167 I CA 0.996 61.995 61.300 -0.503 0.000 1.445 167 I CB -0.075 37.543 38.000 -0.637 0.000 1.086 167 I HN 0.126 nan 8.210 nan 0.000 0.433 168 L N -0.101 121.074 121.223 -0.081 0.000 2.270 168 L HA -0.052 4.304 4.340 0.026 0.000 0.210 168 L C 2.287 179.217 176.870 0.100 0.000 1.104 168 L CA 0.587 55.458 54.840 0.052 0.000 0.804 168 L CB -0.461 41.603 42.059 0.009 0.000 0.937 168 L HN 0.189 nan 8.230 nan 0.000 0.450 169 E N 0.534 120.751 120.200 0.028 0.000 2.136 169 E HA -0.261 4.104 4.350 0.026 0.000 0.202 169 E C -0.581 176.050 176.600 0.051 0.000 1.019 169 E CA 1.788 58.206 56.400 0.029 0.000 0.819 169 E CB -0.910 28.783 29.700 -0.011 0.000 0.739 169 E HN 0.460 nan 8.360 nan 0.000 0.458 170 P HA -0.157 nan 4.420 nan 0.000 0.214 170 P C 1.199 178.524 177.300 0.041 0.000 1.162 170 P CA 0.912 64.040 63.100 0.047 0.000 0.879 170 P CB -0.111 31.628 31.700 0.064 0.000 0.786 171 F N 0.793 120.689 119.950 -0.089 0.000 2.126 171 F HA -0.208 4.335 4.527 0.026 0.000 0.299 171 F C 2.209 177.983 175.800 -0.043 0.000 1.096 171 F CA 1.605 59.545 58.000 -0.100 0.000 1.255 171 F CB -0.301 38.663 39.000 -0.059 0.000 0.997 171 F HN -0.276 nan 8.300 nan 0.000 0.479 172 R N -0.016 120.578 120.500 0.156 0.000 2.081 172 R HA -0.178 4.177 4.340 0.026 0.000 0.235 172 R C 2.188 178.467 176.300 -0.036 0.000 1.131 172 R CA 1.696 57.835 56.100 0.065 0.000 0.960 172 R CB -0.408 29.949 30.300 0.095 0.000 0.856 172 R HN 0.143 nan 8.270 nan 0.000 0.436 173 K N 0.683 121.065 120.400 -0.029 0.000 2.209 173 K HA -0.143 4.193 4.320 0.026 0.000 0.204 173 K C 1.865 178.413 176.600 -0.086 0.000 1.048 173 K CA 1.304 57.565 56.287 -0.043 0.000 0.940 173 K CB 0.226 32.712 32.500 -0.024 0.000 0.729 173 K HN 0.204 nan 8.250 nan 0.000 0.451 174 Q N -0.511 119.200 119.800 -0.149 0.000 2.398 174 Q HA 0.089 4.445 4.340 0.026 0.000 0.204 174 Q C -0.257 175.595 176.000 -0.247 0.000 0.932 174 Q CA 0.470 56.157 55.803 -0.193 0.000 0.916 174 Q CB 0.540 29.138 28.738 -0.233 0.000 1.024 174 Q HN 0.168 nan 8.270 nan 0.000 0.504 175 N N 1.119 119.638 118.700 -0.301 0.000 2.791 175 N HA 0.123 4.878 4.740 0.026 0.000 0.265 175 N C -2.252 173.176 175.510 -0.137 0.000 1.580 175 N CA -0.873 52.014 53.050 -0.272 0.000 0.809 175 N CB 1.328 39.527 38.487 -0.480 0.000 1.178 175 N HN 0.078 nan 8.380 nan 0.000 0.499 176 P HA -0.164 nan 4.420 nan 0.000 0.218 176 P C 0.719 178.012 177.300 -0.011 0.000 1.148 176 P CA 1.396 64.475 63.100 -0.035 0.000 0.822 176 P CB 0.335 32.017 31.700 -0.030 0.000 0.784 177 D N -0.469 119.920 120.400 -0.018 0.000 2.317 177 D HA -0.032 4.624 4.640 0.026 0.000 0.211 177 D C 1.066 177.378 176.300 0.020 0.000 0.966 177 D CA 0.136 54.138 54.000 0.003 0.000 0.876 177 D CB -0.443 40.355 40.800 -0.003 0.000 0.927 177 D HN 0.246 nan 8.370 nan 0.000 0.519 178 I N 1.508 122.088 120.570 0.017 0.000 2.474 178 I HA 0.081 4.267 4.170 0.026 0.000 0.287 178 I C -0.139 176.026 176.117 0.080 0.000 1.048 178 I CA -0.622 60.712 61.300 0.056 0.000 1.383 178 I CB 1.951 39.994 38.000 0.072 0.000 1.412 178 I HN -0.255 nan 8.210 nan 0.000 0.531 179 V N 7.843 127.805 119.914 0.080 0.000 2.398 179 V HA 0.443 4.579 4.120 0.026 0.000 0.286 179 V C -0.015 176.135 176.094 0.093 0.000 1.026 179 V CA -0.431 61.930 62.300 0.101 0.000 0.868 179 V CB 1.655 33.526 31.823 0.079 0.000 0.982 179 V HN 0.452 nan 8.190 nan 0.000 0.443 180 I N 5.136 125.809 120.570 0.172 0.000 2.439 180 I HA 0.414 4.600 4.170 0.026 0.000 0.283 180 I C -0.829 175.471 176.117 0.305 0.000 1.023 180 I CA -0.433 60.962 61.300 0.158 0.000 1.100 180 I CB 1.421 39.490 38.000 0.115 0.000 1.238 180 I HN 0.510 nan 8.210 nan 0.000 0.445 181 Y N 4.920 125.227 120.300 0.011 0.000 2.304 181 Y HA 0.349 4.914 4.550 0.026 0.000 0.328 181 Y C 0.346 176.211 175.900 -0.058 0.000 1.123 181 Y CA -0.790 57.324 58.100 0.024 0.000 1.218 181 Y CB 1.340 39.872 38.460 0.121 0.000 1.207 181 Y HN 0.464 nan 8.280 nan 0.000 0.495 182 Q N 3.199 123.068 119.800 0.116 0.000 2.322 182 Q HA 0.298 4.654 4.340 0.026 0.000 0.265 182 Q C -1.870 174.205 176.000 0.125 0.000 0.985 182 Q CA -0.828 55.001 55.803 0.043 0.000 0.849 182 Q CB 1.950 30.705 28.738 0.029 0.000 1.274 182 Q HN 0.626 nan 8.270 nan 0.000 0.449 183 Y N 4.852 125.129 120.300 -0.039 0.000 2.298 183 Y HA 0.246 4.812 4.550 0.026 0.000 0.322 183 Y C -0.122 175.809 175.900 0.051 0.000 1.138 183 Y CA -0.400 57.742 58.100 0.071 0.000 1.127 183 Y CB 0.575 39.194 38.460 0.265 0.000 1.178 183 Y HN 0.867 nan 8.280 nan 0.000 0.428 184 M N 1.651 121.080 119.600 -0.285 0.000 7.319 184 M HA -0.352 4.144 4.480 0.026 0.000 0.313 184 M C -0.340 175.970 176.300 0.016 0.000 0.480 184 M CA 2.313 57.521 55.300 -0.153 0.000 1.311 184 M CB -0.897 31.637 32.600 -0.111 0.000 0.421 184 M HN 0.840 nan 8.290 nan 0.000 0.852 185 D N 0.639 121.030 120.400 -0.015 0.000 3.133 185 D HA 0.536 5.192 4.640 0.026 0.000 0.288 185 D C -1.265 175.042 176.300 0.011 0.000 1.346 185 D CA -0.238 53.772 54.000 0.017 0.000 0.934 185 D CB 0.132 40.724 40.800 -0.346 0.000 1.042 185 D HN 0.288 nan 8.370 nan 0.000 0.506 186 D N 0.129 120.521 120.400 -0.014 0.000 2.879 186 D HA 0.412 5.068 4.640 0.026 0.000 0.236 186 D C -0.900 175.141 176.300 -0.432 0.000 1.171 186 D CA -0.447 53.438 54.000 -0.192 0.000 0.868 186 D CB 1.868 42.570 40.800 -0.162 0.000 1.598 186 D HN 0.113 nan 8.370 nan 0.000 0.497 187 L N 2.523 123.481 121.223 -0.442 0.000 2.341 187 L HA 0.497 4.853 4.340 0.026 0.000 0.278 187 L C -0.948 175.622 176.870 -0.501 0.000 1.005 187 L CA -0.928 53.665 54.840 -0.410 0.000 0.818 187 L CB 1.201 43.145 42.059 -0.191 0.000 1.259 187 L HN 0.368 nan 8.230 nan 0.000 0.418 188 Y N 2.566 122.805 120.300 -0.101 0.000 2.388 188 Y HA 0.468 5.035 4.550 0.027 0.000 0.328 188 Y C -0.178 175.586 175.900 -0.227 0.000 0.963 188 Y CA -1.143 56.810 58.100 -0.245 0.000 1.240 188 Y CB 1.828 40.069 38.460 -0.365 0.000 1.118 188 Y HN 0.182 nan 8.280 nan 0.000 0.484 189 V N 3.047 122.932 119.914 -0.049 0.000 2.398 189 V HA 0.819 4.955 4.120 0.026 0.000 0.286 189 V C 0.254 176.366 176.094 0.031 0.000 1.026 189 V CA -0.620 61.669 62.300 -0.018 0.000 0.868 189 V CB 1.371 33.193 31.823 -0.002 0.000 0.982 189 V HN 0.908 nan 8.190 nan 0.000 0.443 190 G N 2.665 111.471 108.800 0.010 0.000 2.638 190 G HA2 0.756 4.732 3.960 0.026 0.000 0.302 190 G HA3 0.756 4.732 3.960 0.026 0.000 0.302 190 G C -0.733 174.214 174.900 0.078 0.000 1.365 190 G CA -0.135 44.982 45.100 0.029 0.000 0.987 190 G HN 0.971 nan 8.290 nan 0.000 0.495 191 S N -0.303 115.457 115.700 0.099 0.000 2.685 191 S HA 0.617 5.103 4.470 0.026 0.000 0.282 191 S C -0.990 173.624 174.600 0.022 0.000 1.159 191 S CA -0.760 57.501 58.200 0.100 0.000 0.833 191 S CB 2.479 65.816 63.200 0.229 0.000 1.151 191 S HN 0.278 nan 8.310 nan 0.000 0.485 192 D N 0.531 120.948 120.400 0.028 0.000 2.462 192 D HA 0.371 5.027 4.640 0.026 0.000 0.221 192 D C 0.168 176.478 176.300 0.018 0.000 1.173 192 D CA -0.044 53.958 54.000 0.005 0.000 0.831 192 D CB 0.120 40.922 40.800 0.003 0.000 1.001 192 D HN 0.420 nan 8.370 nan 0.000 0.499 193 L N 0.547 121.800 121.223 0.050 0.000 2.475 193 L HA 0.141 4.497 4.340 0.026 0.000 0.253 193 L C 1.127 178.025 176.870 0.047 0.000 1.198 193 L CA -0.302 54.574 54.840 0.059 0.000 0.814 193 L CB 0.598 42.717 42.059 0.101 0.000 1.134 193 L HN -0.171 nan 8.230 nan 0.000 0.478 194 E N 1.393 121.619 120.200 0.044 0.000 2.338 194 E HA -0.007 4.359 4.350 0.026 0.000 0.272 194 E C 0.934 177.569 176.600 0.057 0.000 1.029 194 E CA 0.085 56.505 56.400 0.034 0.000 0.872 194 E CB 1.122 30.838 29.700 0.027 0.000 1.015 194 E HN 0.587 nan 8.360 nan 0.000 0.417 195 I N 3.665 124.257 120.570 0.036 0.000 2.191 195 I HA -0.363 3.822 4.170 0.026 0.000 0.248 195 I C 1.486 177.661 176.117 0.097 0.000 1.061 195 I CA 2.523 63.855 61.300 0.053 0.000 1.329 195 I CB -0.180 37.832 38.000 0.020 0.000 1.024 195 I HN 0.570 nan 8.210 nan 0.000 0.423 196 G N -0.357 108.483 108.800 0.068 0.000 2.408 196 G HA2 -0.231 3.745 3.960 0.026 0.000 0.217 196 G HA3 -0.231 3.745 3.960 0.026 0.000 0.217 196 G C 1.533 176.474 174.900 0.069 0.000 1.150 196 G CA 0.450 45.587 45.100 0.063 0.000 0.776 196 G HN 0.432 nan 8.290 nan 0.000 0.542 197 Q N 0.177 120.021 119.800 0.072 0.000 2.020 197 Q HA -0.140 4.215 4.340 0.026 0.000 0.202 197 Q C 2.206 178.256 176.000 0.083 0.000 0.982 197 Q CA 1.932 57.773 55.803 0.064 0.000 0.838 197 Q CB -0.624 28.147 28.738 0.056 0.000 0.899 197 Q HN 0.713 nan 8.270 nan 0.000 0.423 198 H N 0.586 119.671 119.070 0.025 0.000 2.289 198 H HA -0.140 4.432 4.556 0.027 0.000 0.294 198 H C 2.080 177.431 175.328 0.039 0.000 1.095 198 H CA 2.540 58.607 56.048 0.032 0.000 1.256 198 H CB -0.038 29.738 29.762 0.024 0.000 1.359 198 H HN 0.050 nan 8.280 nan 0.000 0.487 199 R N -0.249 120.319 120.500 0.113 0.000 2.127 199 R HA -0.121 4.235 4.340 0.026 0.000 0.238 199 R C 1.710 178.006 176.300 -0.006 0.000 1.134 199 R CA 1.863 57.992 56.100 0.048 0.000 0.975 199 R CB -0.416 29.937 30.300 0.088 0.000 0.865 199 R HN 0.462 nan 8.270 nan 0.000 0.447 200 T N 1.068 115.628 114.554 0.010 0.000 2.812 200 T HA -0.021 4.344 4.350 0.026 0.000 0.264 200 T C 1.737 176.442 174.700 0.008 0.000 1.042 200 T CA 0.762 62.870 62.100 0.013 0.000 1.140 200 T CB 0.010 68.891 68.868 0.023 0.000 0.870 200 T HN 0.136 nan 8.240 nan 0.000 0.445 201 K N 0.924 121.319 120.400 -0.008 0.000 2.097 201 K HA 0.041 4.376 4.320 0.026 0.000 0.206 201 K C 2.197 178.821 176.600 0.040 0.000 1.049 201 K CA 0.677 56.986 56.287 0.036 0.000 0.933 201 K CB -0.466 32.044 32.500 0.017 0.000 0.717 201 K HN 0.282 nan 8.250 nan 0.000 0.442 202 I N 1.217 121.724 120.570 -0.104 0.000 2.179 202 I HA -0.236 3.950 4.170 0.026 0.000 0.242 202 I C 2.307 178.391 176.117 -0.055 0.000 1.088 202 I CA 1.331 62.557 61.300 -0.123 0.000 1.357 202 I CB -1.077 36.810 38.000 -0.188 0.000 1.051 202 I HN 0.169 nan 8.210 nan 0.000 0.409 203 E N 1.066 121.251 120.200 -0.025 0.000 2.160 203 E HA -0.247 4.119 4.350 0.026 0.000 0.195 203 E C 2.071 178.686 176.600 0.024 0.000 0.991 203 E CA 1.391 57.790 56.400 -0.001 0.000 0.810 203 E CB -0.162 29.544 29.700 0.010 0.000 0.742 203 E HN 0.489 nan 8.360 nan 0.000 0.466 204 E N -0.040 120.194 120.200 0.057 0.000 2.017 204 E HA -0.189 4.177 4.350 0.026 0.000 0.193 204 E C 2.180 178.838 176.600 0.098 0.000 0.997 204 E CA 1.222 57.692 56.400 0.117 0.000 0.804 204 E CB -0.360 29.462 29.700 0.204 0.000 0.757 204 E HN 0.370 nan 8.360 nan 0.000 0.448 205 L N 0.768 121.987 121.223 -0.007 0.000 2.013 205 L HA -0.267 4.088 4.340 0.026 0.000 0.212 205 L C 2.800 179.588 176.870 -0.137 0.000 1.073 205 L CA 1.669 56.311 54.840 -0.330 0.000 0.753 205 L CB -0.303 41.394 42.059 -0.602 0.000 0.890 205 L HN 0.208 nan 8.230 nan 0.000 0.432 206 R N -0.759 119.691 120.500 -0.085 0.000 2.117 206 R HA -0.247 4.109 4.340 0.026 0.000 0.243 206 R C 2.317 178.616 176.300 -0.002 0.000 1.143 206 R CA 1.962 58.034 56.100 -0.046 0.000 0.968 206 R CB -0.152 30.129 30.300 -0.032 0.000 0.863 206 R HN 0.511 nan 8.270 nan 0.000 0.444 207 Q N -1.230 118.589 119.800 0.031 0.000 2.311 207 Q HA -0.152 4.204 4.340 0.026 0.000 0.203 207 Q C 1.810 177.870 176.000 0.099 0.000 0.954 207 Q CA 0.869 56.705 55.803 0.055 0.000 0.885 207 Q CB 0.115 28.889 28.738 0.059 0.000 0.963 207 Q HN 0.548 nan 8.270 nan 0.000 0.471 208 H N -0.292 118.795 119.070 0.029 0.000 2.470 208 H HA -0.022 4.550 4.556 0.026 0.000 0.289 208 H C 1.745 177.166 175.328 0.154 0.000 1.033 208 H CA 0.602 56.706 56.048 0.094 0.000 1.331 208 H CB 0.348 30.162 29.762 0.086 0.000 1.414 208 H HN 0.235 nan 8.280 nan 0.000 0.545 209 L N 0.318 121.495 121.223 -0.077 0.000 2.068 209 L HA -0.144 4.212 4.340 0.026 0.000 0.204 209 L C 2.682 179.553 176.870 0.001 0.000 1.076 209 L CA 0.156 54.940 54.840 -0.095 0.000 0.753 209 L CB -0.297 41.712 42.059 -0.083 0.000 0.910 209 L HN 0.274 nan 8.230 nan 0.000 0.439 210 L N 0.671 121.898 121.223 0.008 0.000 2.081 210 L HA -0.266 4.089 4.340 0.026 0.000 0.212 210 L C 2.656 179.525 176.870 -0.001 0.000 1.080 210 L CA 1.795 56.645 54.840 0.017 0.000 0.754 210 L CB -0.939 41.130 42.059 0.017 0.000 0.893 210 L HN 0.327 nan 8.230 nan 0.000 0.433 211 R N -1.245 119.240 120.500 -0.026 0.000 2.091 211 R HA -0.232 4.123 4.340 0.026 0.000 0.238 211 R C 1.571 177.732 176.300 -0.232 0.000 1.136 211 R CA 2.174 58.193 56.100 -0.135 0.000 0.959 211 R CB -0.382 29.831 30.300 -0.144 0.000 0.856 211 R HN 0.409 nan 8.270 nan 0.000 0.437 212 W N -0.391 120.839 121.300 -0.117 0.000 3.400 212 W HA 0.308 4.984 4.660 0.027 0.000 0.347 212 W C 1.123 177.607 176.519 -0.059 0.000 1.218 212 W CA 0.519 57.805 57.345 -0.098 0.000 1.837 212 W CB 0.578 29.943 29.460 -0.158 0.000 1.067 212 W HN 0.477 nan 8.180 nan 0.000 0.701 213 G N -0.056 108.808 108.800 0.108 0.000 2.241 213 G HA2 -0.302 3.674 3.960 0.026 0.000 0.244 213 G HA3 -0.302 3.674 3.960 0.026 0.000 0.244 213 G C 0.167 175.128 174.900 0.101 0.000 0.998 213 G CA -0.244 44.914 45.100 0.096 0.000 0.621 213 G HN 0.118 nan 8.290 nan 0.000 0.519 214 L N 3.058 124.339 121.223 0.097 0.000 2.325 214 L HA 0.445 4.801 4.340 0.026 0.000 0.284 214 L C 1.479 178.391 176.870 0.070 0.000 1.089 214 L CA 0.100 54.996 54.840 0.093 0.000 0.836 214 L CB 0.629 42.724 42.059 0.060 0.000 1.184 214 L HN 0.433 nan 8.230 nan 0.000 0.444 215 T N -0.181 114.421 114.554 0.079 0.000 2.770 215 T HA 0.584 4.950 4.350 0.026 0.000 0.281 215 T C 0.149 174.889 174.700 0.067 0.000 0.981 215 T CA -0.471 61.669 62.100 0.068 0.000 0.955 215 T CB 2.178 71.089 68.868 0.071 0.000 1.060 215 T HN 0.553 nan 8.240 nan 0.000 0.531 216 T N 0.647 115.247 114.554 0.077 0.000 2.700 216 T HA 0.525 4.891 4.350 0.026 0.000 0.307 216 T C -2.989 171.773 174.700 0.103 0.000 1.580 216 T CA -0.932 61.208 62.100 0.068 0.000 0.992 216 T CB 1.380 70.257 68.868 0.015 0.000 1.577 216 T HN 0.563 nan 8.240 nan 0.000 0.496 217 P HA 0.332 nan 4.420 nan 0.000 0.281 217 P C -0.758 176.325 177.300 -0.361 0.000 1.252 217 P CA -0.283 62.650 63.100 -0.280 0.000 0.778 217 P CB 0.494 32.087 31.700 -0.178 0.000 0.895 218 D N 1.979 122.031 120.400 -0.579 0.000 2.360 218 D HA 0.116 4.772 4.640 0.026 0.000 0.289 218 D C 0.847 177.021 176.300 -0.209 0.000 1.183 218 D CA 0.026 53.886 54.000 -0.233 0.000 1.082 218 D CB 0.288 41.045 40.800 -0.072 0.000 1.146 218 D HN -0.061 nan 8.370 nan 0.000 0.545 219 K N -0.671 119.672 120.400 -0.095 0.000 2.062 219 K HA -0.004 4.332 4.320 0.026 0.000 0.205 219 K C 1.972 178.550 176.600 -0.037 0.000 1.051 219 K CA 1.414 57.673 56.287 -0.046 0.000 0.941 219 K CB -0.190 32.308 32.500 -0.003 0.000 0.719 219 K HN 0.376 nan 8.250 nan 0.000 0.440 220 K N 0.655 121.041 120.400 -0.022 0.000 2.078 220 K HA -0.054 4.282 4.320 0.026 0.000 0.203 220 K C 0.782 177.411 176.600 0.048 0.000 1.043 220 K CA 1.074 57.377 56.287 0.027 0.000 0.960 220 K CB -0.713 31.825 32.500 0.063 0.000 0.761 220 K HN 0.420 nan 8.250 nan 0.000 0.448 221 H N 1.273 120.362 119.070 0.030 0.000 3.198 221 H HA 0.305 4.877 4.556 0.026 0.000 0.255 221 H C 0.038 175.386 175.328 0.034 0.000 1.729 221 H CA -0.222 55.843 56.048 0.029 0.000 1.495 221 H CB 0.176 29.951 29.762 0.023 0.000 1.807 221 H HN 0.217 nan 8.280 nan 0.000 0.554 222 Q N 1.423 121.222 119.800 -0.002 0.000 3.023 222 Q HA 0.485 4.841 4.340 0.026 0.000 0.382 222 Q C -0.813 175.223 176.000 0.059 0.000 0.763 222 Q CA -1.239 54.556 55.803 -0.013 0.000 0.873 222 Q CB 1.600 30.314 28.738 -0.040 0.000 1.700 222 Q HN 0.482 nan 8.270 nan 0.000 0.379 223 K N 0.789 121.240 120.400 0.085 0.000 2.501 223 K HA 0.400 4.735 4.320 0.026 0.000 0.252 223 K C -1.447 175.319 176.600 0.277 0.000 0.934 223 K CA -0.493 55.893 56.287 0.164 0.000 0.797 223 K CB 2.035 34.630 32.500 0.158 0.000 1.270 223 K HN 0.263 nan 8.250 nan 0.000 0.431 224 E N 2.368 122.730 120.200 0.271 0.000 2.312 224 E HA 0.400 4.766 4.350 0.026 0.000 0.267 224 E C -2.557 173.972 176.600 -0.118 0.000 0.894 224 E CA -2.042 54.473 56.400 0.192 0.000 0.773 224 E CB 1.848 31.587 29.700 0.066 0.000 1.241 224 E HN 0.378 nan 8.360 nan 0.000 0.432 225 P HA 0.208 nan 4.420 nan 0.000 0.274 225 P C -2.254 174.794 177.300 -0.420 0.000 1.237 225 P CA -0.996 61.469 63.100 -1.059 0.000 0.793 225 P CB -0.338 30.745 31.700 -1.028 0.000 0.977 226 P HA 0.212 nan 4.420 nan 0.000 0.271 226 P C -0.793 176.250 177.300 -0.427 0.000 1.216 226 P CA 0.006 62.789 63.100 -0.528 0.000 0.776 226 P CB 0.223 31.583 31.700 -0.566 0.000 0.881 227 F N 1.737 121.642 119.950 -0.075 0.000 2.410 227 F HA 0.159 4.702 4.527 0.026 0.000 0.348 227 F C 0.906 176.729 175.800 0.038 0.000 1.106 227 F CA -0.656 57.330 58.000 -0.024 0.000 1.163 227 F CB 0.384 39.339 39.000 -0.074 0.000 1.129 227 F HN 0.034 nan 8.300 nan 0.000 0.516 228 L N 3.880 125.254 121.223 0.252 0.000 2.358 228 L HA 0.118 4.474 4.340 0.026 0.000 0.274 228 L C -0.901 176.118 176.870 0.249 0.000 1.136 228 L CA -0.206 54.753 54.840 0.198 0.000 0.970 228 L CB -0.656 41.479 42.059 0.126 0.000 1.314 228 L HN 0.740 nan 8.230 nan 0.000 0.427 229 W N 5.732 127.064 121.300 0.053 0.000 2.587 229 W HA 0.419 5.095 4.660 0.026 0.000 0.324 229 W C 0.490 177.043 176.519 0.057 0.000 1.040 229 W CA -0.861 56.477 57.345 -0.012 0.000 1.222 229 W CB 1.222 30.599 29.460 -0.138 0.000 1.381 229 W HN 0.333 nan 8.180 nan 0.000 0.483 230 M N 6.002 125.241 119.600 -0.602 0.000 2.105 230 M HA -0.235 4.260 4.480 0.026 0.000 0.193 230 M C 1.135 177.291 176.300 -0.241 0.000 0.319 230 M CA 1.880 56.831 55.300 -0.581 0.000 0.376 230 M CB -2.385 29.548 32.600 -1.112 0.000 1.023 230 M HN 1.306 nan 8.290 nan 0.000 0.946 231 G N -1.780 106.928 108.800 -0.154 0.000 2.179 231 G HA2 -0.304 3.672 3.960 0.026 0.000 0.260 231 G HA3 -0.304 3.672 3.960 0.026 0.000 0.260 231 G C -0.225 174.572 174.900 -0.172 0.000 0.977 231 G CA 0.561 45.548 45.100 -0.189 0.000 0.641 231 G HN 0.603 nan 8.290 nan 0.000 0.533 232 Y N -0.053 120.298 120.300 0.084 0.000 2.631 232 Y HA 0.712 5.277 4.550 0.026 0.000 0.328 232 Y C 0.580 176.588 175.900 0.181 0.000 1.118 232 Y CA -1.213 57.000 58.100 0.189 0.000 1.206 232 Y CB 1.213 39.801 38.460 0.212 0.000 1.337 232 Y HN 0.072 nan 8.280 nan 0.000 0.515 233 E N 1.816 122.254 120.200 0.396 0.000 2.220 233 E HA 0.354 4.720 4.350 0.026 0.000 0.256 233 E C -1.633 175.049 176.600 0.138 0.000 0.881 233 E CA -0.644 55.863 56.400 0.179 0.000 0.766 233 E CB 1.295 31.087 29.700 0.154 0.000 1.187 233 E HN 0.252 nan 8.360 nan 0.000 0.419 234 L N 4.316 125.573 121.223 0.058 0.000 2.257 234 L HA 0.384 4.739 4.340 0.026 0.000 0.290 234 L C 0.336 177.130 176.870 -0.125 0.000 1.044 234 L CA -0.256 54.672 54.840 0.146 0.000 0.810 234 L CB -0.045 42.158 42.059 0.240 0.000 1.193 234 L HN 0.523 nan 8.230 nan 0.000 0.425 235 H N 4.604 123.819 119.070 0.242 0.000 2.615 235 H HA 0.362 4.933 4.556 0.026 0.000 0.346 235 H C -1.517 173.939 175.328 0.213 0.000 1.200 235 H CA -1.553 54.570 56.048 0.125 0.000 1.264 235 H CB 1.588 31.405 29.762 0.093 0.000 1.699 235 H HN 0.310 nan 8.280 nan 0.000 0.567 236 P HA -0.095 nan 4.420 nan 0.000 0.225 236 P C 0.527 177.996 177.300 0.283 0.000 1.156 236 P CA 1.178 64.394 63.100 0.194 0.000 0.787 236 P CB 0.381 32.132 31.700 0.084 0.000 0.802 237 D N -0.535 120.030 120.400 0.276 0.000 2.398 237 D HA 0.088 4.744 4.640 0.026 0.000 0.210 237 D C 0.441 176.875 176.300 0.222 0.000 1.094 237 D CA 0.204 54.342 54.000 0.230 0.000 0.839 237 D CB 0.214 41.078 40.800 0.108 0.000 0.963 237 D HN 0.247 nan 8.370 nan 0.000 0.506 238 K N -1.359 119.192 120.400 0.252 0.000 3.238 238 K HA 0.428 4.764 4.320 0.026 0.000 0.324 238 K C -1.583 175.080 176.600 0.105 0.000 1.064 238 K CA -1.028 55.246 56.287 -0.021 0.000 0.782 238 K CB 0.336 32.841 32.500 0.008 0.000 1.465 238 K HN 0.067 nan 8.250 nan 0.000 0.412 239 W N -0.083 121.140 121.300 -0.129 0.000 3.031 239 W HA 0.823 5.499 4.660 0.027 0.000 0.337 239 W C -1.179 175.450 176.519 0.183 0.000 1.187 239 W CA -0.443 56.944 57.345 0.071 0.000 1.166 239 W CB 1.108 30.545 29.460 -0.038 0.000 1.437 239 W HN 1.080 nan 8.180 nan 0.000 0.551 240 T N -1.781 113.052 114.554 0.464 0.000 2.812 240 T HA 0.665 5.031 4.350 0.026 0.000 0.294 240 T C -1.281 173.693 174.700 0.456 0.000 1.159 240 T CA -0.668 61.603 62.100 0.286 0.000 1.008 240 T CB 1.713 70.720 68.868 0.231 0.000 1.289 240 T HN 0.436 nan 8.240 nan 0.000 0.514 241 V N 1.383 121.474 119.914 0.296 0.000 2.547 241 V HA 0.406 4.542 4.120 0.026 0.000 0.299 241 V C 0.259 176.463 176.094 0.184 0.000 1.040 241 V CA -1.020 61.423 62.300 0.239 0.000 0.913 241 V CB 1.460 33.392 31.823 0.182 0.000 0.992 241 V HN 0.935 nan 8.190 nan 0.000 0.449 242 Q N 5.103 124.981 119.800 0.130 0.000 2.274 242 Q HA 0.157 4.513 4.340 0.026 0.000 0.280 242 Q C -2.111 173.956 176.000 0.112 0.000 1.047 242 Q CA -1.165 54.702 55.803 0.106 0.000 0.907 242 Q CB 0.246 29.018 28.738 0.057 0.000 1.171 242 Q HN 0.510 nan 8.270 nan 0.000 0.381 243 P HA -0.052 nan 4.420 nan 0.000 0.264 243 P C -0.687 176.653 177.300 0.068 0.000 1.183 243 P CA 0.690 63.845 63.100 0.092 0.000 0.763 243 P CB 0.528 32.267 31.700 0.066 0.000 0.807 244 I N 2.989 123.599 120.570 0.067 0.000 2.353 244 I HA 0.269 4.455 4.170 0.026 0.000 0.293 244 I C 0.619 176.746 176.117 0.017 0.000 0.992 244 I CA -1.180 60.151 61.300 0.051 0.000 1.268 244 I CB 1.682 39.739 38.000 0.095 0.000 1.387 244 I HN 0.128 nan 8.210 nan 0.000 0.478 245 V N 5.339 125.263 119.914 0.016 0.000 2.417 245 V HA 0.543 4.679 4.120 0.026 0.000 0.291 245 V C -0.431 175.679 176.094 0.028 0.000 1.024 245 V CA -0.745 61.563 62.300 0.013 0.000 0.861 245 V CB 1.400 33.228 31.823 0.009 0.000 0.985 245 V HN 0.534 nan 8.190 nan 0.000 0.436 246 L N 6.182 127.428 121.223 0.038 0.000 2.265 246 L HA 0.513 4.869 4.340 0.026 0.000 0.288 246 L C -1.727 175.209 176.870 0.110 0.000 1.058 246 L CA -1.483 53.407 54.840 0.083 0.000 0.809 246 L CB 1.028 43.133 42.059 0.077 0.000 1.179 246 L HN 0.500 nan 8.230 nan 0.000 0.429 247 P HA -0.028 nan 4.420 nan 0.000 0.273 247 P C -0.720 176.626 177.300 0.077 0.000 1.248 247 P CA -0.054 63.076 63.100 0.051 0.000 0.817 247 P CB 0.438 32.130 31.700 -0.014 0.000 0.995 248 E N 0.217 120.372 120.200 -0.075 0.000 2.432 248 E HA 0.318 4.684 4.350 0.026 0.000 0.272 248 E C -1.380 175.081 176.600 -0.232 0.000 0.937 248 E CA -0.501 55.867 56.400 -0.055 0.000 0.812 248 E CB 0.463 30.166 29.700 0.005 0.000 1.377 248 E HN 0.213 nan 8.360 nan 0.000 0.399 249 K N 2.621 122.745 120.400 -0.460 0.000 2.466 249 K HA 0.432 4.767 4.320 0.026 0.000 0.260 249 K C -0.568 175.813 176.600 -0.365 0.000 1.011 249 K CA -0.886 55.091 56.287 -0.517 0.000 0.871 249 K CB 1.440 33.455 32.500 -0.809 0.000 1.404 249 K HN 0.157 nan 8.250 nan 0.000 0.450 250 D N -0.194 120.067 120.400 -0.232 0.000 2.360 250 D HA 0.002 4.657 4.640 0.026 0.000 0.210 250 D C -0.336 175.933 176.300 -0.051 0.000 1.047 250 D CA 0.533 54.491 54.000 -0.069 0.000 0.854 250 D CB 0.717 41.494 40.800 -0.038 0.000 0.936 250 D HN 0.203 nan 8.370 nan 0.000 0.514 251 S N 0.178 115.762 115.700 -0.194 0.000 2.774 251 S HA 0.401 4.887 4.470 0.026 0.000 0.297 251 S C -1.788 172.714 174.600 -0.163 0.000 1.143 251 S CA -0.787 57.360 58.200 -0.089 0.000 1.090 251 S CB 0.021 63.179 63.200 -0.070 0.000 1.019 251 S HN 0.073 nan 8.310 nan 0.000 0.482 252 W N 3.490 124.786 121.300 -0.006 0.000 2.429 252 W HA 0.467 5.144 4.660 0.028 0.000 0.314 252 W C 0.917 177.433 176.519 -0.005 0.000 1.062 252 W CA -0.630 56.711 57.345 -0.006 0.000 1.211 252 W CB 1.176 30.633 29.460 -0.006 0.000 1.305 252 W HN 0.633 nan 8.180 nan 0.000 0.476 253 T N -1.776 112.899 114.554 0.202 0.000 2.862 253 T HA 0.243 4.609 4.350 0.026 0.000 0.276 253 T C 0.915 175.691 174.700 0.127 0.000 0.974 253 T CA -0.751 61.424 62.100 0.124 0.000 0.966 253 T CB 1.147 70.057 68.868 0.070 0.000 1.072 253 T HN 0.213 nan 8.240 nan 0.000 0.538 254 V N 1.356 121.317 119.914 0.079 0.000 2.392 254 V HA -0.181 3.955 4.120 0.026 0.000 0.249 254 V C 2.744 178.875 176.094 0.062 0.000 1.059 254 V CA 2.180 64.516 62.300 0.059 0.000 1.051 254 V CB -1.251 30.595 31.823 0.038 0.000 0.658 254 V HN 0.915 nan 8.190 nan 0.000 0.455 255 N N -0.284 118.452 118.700 0.061 0.000 2.084 255 N HA -0.190 4.565 4.740 0.026 0.000 0.190 255 N C 1.576 177.136 175.510 0.083 0.000 1.030 255 N CA 1.345 54.428 53.050 0.056 0.000 0.849 255 N CB -0.058 38.454 38.487 0.041 0.000 1.012 255 N HN 0.474 nan 8.380 nan 0.000 0.423 256 D N 0.954 121.429 120.400 0.125 0.000 2.133 256 D HA -0.163 4.493 4.640 0.026 0.000 0.195 256 D C 1.924 178.359 176.300 0.226 0.000 0.997 256 D CA 0.941 55.067 54.000 0.210 0.000 0.840 256 D CB -0.262 40.734 40.800 0.326 0.000 0.947 256 D HN 0.400 nan 8.370 nan 0.000 0.452 257 I N 0.762 121.430 120.570 0.162 0.000 2.315 257 I HA -0.250 3.936 4.170 0.026 0.000 0.248 257 I C 2.428 178.560 176.117 0.026 0.000 1.117 257 I CA 0.987 62.314 61.300 0.044 0.000 1.404 257 I CB -0.209 37.791 38.000 -0.001 0.000 1.071 257 I HN -0.016 nan 8.210 nan 0.000 0.419 258 Q N 0.608 120.433 119.800 0.042 0.000 2.172 258 Q HA -0.154 4.202 4.340 0.026 0.000 0.200 258 Q C 2.127 178.149 176.000 0.036 0.000 0.964 258 Q CA 1.075 56.896 55.803 0.030 0.000 0.855 258 Q CB 0.048 28.804 28.738 0.029 0.000 0.918 258 Q HN 0.499 nan 8.270 nan 0.000 0.444 259 K N 0.376 120.806 120.400 0.051 0.000 2.062 259 K HA -0.103 4.232 4.320 0.026 0.000 0.205 259 K C 2.058 178.691 176.600 0.054 0.000 1.051 259 K CA 0.651 56.966 56.287 0.047 0.000 0.941 259 K CB -0.140 32.391 32.500 0.053 0.000 0.719 259 K HN 0.050 nan 8.250 nan 0.000 0.440 260 L N 1.401 122.668 121.223 0.073 0.000 2.012 260 L HA -0.171 4.185 4.340 0.026 0.000 0.210 260 L C 2.024 178.908 176.870 0.022 0.000 1.073 260 L CA 1.536 56.411 54.840 0.059 0.000 0.748 260 L CB -0.378 41.703 42.059 0.035 0.000 0.891 260 L HN -0.105 nan 8.230 nan 0.000 0.431 261 V N 0.241 120.159 119.914 0.007 0.000 2.343 261 V HA -0.229 3.907 4.120 0.026 0.000 0.247 261 V C 2.606 178.723 176.094 0.038 0.000 1.051 261 V CA 1.797 64.100 62.300 0.006 0.000 1.036 261 V CB -1.599 30.223 31.823 -0.002 0.000 0.654 261 V HN 0.663 nan 8.190 nan 0.000 0.451 262 G N -0.519 108.308 108.800 0.046 0.000 2.433 262 G HA2 -0.254 3.722 3.960 0.026 0.000 0.216 262 G HA3 -0.254 3.722 3.960 0.026 0.000 0.216 262 G C 1.669 176.633 174.900 0.107 0.000 1.186 262 G CA 0.876 46.017 45.100 0.067 0.000 0.779 262 G HN 0.445 nan 8.290 nan 0.000 0.543 263 K N -0.625 119.828 120.400 0.088 0.000 2.063 263 K HA -0.031 4.305 4.320 0.026 0.000 0.208 263 K C 2.443 179.162 176.600 0.197 0.000 1.048 263 K CA 0.744 57.108 56.287 0.129 0.000 0.928 263 K CB -0.239 32.306 32.500 0.075 0.000 0.713 263 K HN 0.138 nan 8.250 nan 0.000 0.442 264 L N 1.811 123.102 121.223 0.112 0.000 2.046 264 L HA -0.175 4.180 4.340 0.026 0.000 0.208 264 L C 2.054 178.981 176.870 0.095 0.000 1.077 264 L CA 1.529 56.417 54.840 0.080 0.000 0.747 264 L CB -1.093 40.979 42.059 0.023 0.000 0.896 264 L HN 0.297 nan 8.230 nan 0.000 0.432 265 N N -0.632 118.133 118.700 0.107 0.000 2.084 265 N HA -0.263 4.493 4.740 0.026 0.000 0.190 265 N C 1.946 177.537 175.510 0.135 0.000 1.030 265 N CA 1.562 54.672 53.050 0.100 0.000 0.849 265 N CB -0.265 38.283 38.487 0.101 0.000 1.012 265 N HN 0.589 nan 8.380 nan 0.000 0.423 266 W N 2.071 123.388 121.300 0.028 0.000 2.355 266 W HA -0.108 4.570 4.660 0.029 0.000 0.309 266 W C 1.780 178.331 176.519 0.054 0.000 1.206 266 W CA 1.775 59.141 57.345 0.035 0.000 1.284 266 W CB -0.767 28.707 29.460 0.023 0.000 1.145 266 W HN 0.080 nan 8.180 nan 0.000 0.502 267 A N 0.924 123.745 122.820 0.002 0.000 2.131 267 A HA -0.172 4.164 4.320 0.026 0.000 0.220 267 A C 2.067 179.625 177.584 -0.043 0.000 1.158 267 A CA 1.963 53.973 52.037 -0.044 0.000 0.665 267 A CB -1.023 18.062 19.000 0.142 0.000 0.795 267 A HN 0.341 nan 8.150 nan 0.000 0.460 268 S N -0.417 115.241 115.700 -0.070 0.000 2.442 268 S HA -0.140 4.346 4.470 0.026 0.000 0.236 268 S C 2.072 176.583 174.600 -0.148 0.000 1.007 268 S CA 1.154 59.315 58.200 -0.064 0.000 0.965 268 S CB -0.211 62.965 63.200 -0.040 0.000 0.773 268 S HN 0.630 nan 8.310 nan 0.000 0.504 269 Q N 0.655 120.295 119.800 -0.266 0.000 2.079 269 Q HA 0.059 4.414 4.340 0.026 0.000 0.200 269 Q C 2.110 177.915 176.000 -0.325 0.000 0.974 269 Q CA 1.144 56.752 55.803 -0.324 0.000 0.840 269 Q CB -0.334 28.148 28.738 -0.426 0.000 0.898 269 Q HN 0.552 nan 8.270 nan 0.000 0.430 270 I N -1.140 119.223 120.570 -0.345 0.000 2.429 270 I HA -0.127 4.059 4.170 0.026 0.000 0.247 270 I C 0.292 176.112 176.117 -0.495 0.000 1.099 270 I CA 0.371 61.422 61.300 -0.414 0.000 1.422 270 I CB 0.068 37.781 38.000 -0.478 0.000 1.112 270 I HN 0.003 nan 8.210 nan 0.000 0.430 271 Y N 0.886 121.098 120.300 -0.147 0.000 2.320 271 Y HA 0.218 4.783 4.550 0.025 0.000 0.324 271 Y C -1.574 174.262 175.900 -0.107 0.000 1.190 271 Y CA -2.113 55.923 58.100 -0.107 0.000 1.215 271 Y CB -0.114 38.300 38.460 -0.078 0.000 1.221 271 Y HN -0.137 nan 8.280 nan 0.000 0.486 272 P HA -0.098 nan 4.420 nan 0.000 0.202 272 P C 1.055 178.354 177.300 -0.002 0.000 1.189 272 P CA 1.530 64.623 63.100 -0.011 0.000 0.921 272 P CB 0.043 31.731 31.700 -0.020 0.000 0.756 273 G N -0.072 108.731 108.800 0.005 0.000 3.340 273 G HA2 0.065 4.041 3.960 0.026 0.000 0.240 273 G HA3 0.065 4.041 3.960 0.026 0.000 0.240 273 G C 0.268 175.162 174.900 -0.010 0.000 1.327 273 G CA -0.134 44.961 45.100 -0.008 0.000 1.170 273 G HN 0.124 nan 8.290 nan 0.000 0.520 274 I N 0.814 121.384 120.570 -0.001 0.000 2.533 274 I HA 0.187 4.373 4.170 0.026 0.000 0.284 274 I C 0.270 176.375 176.117 -0.019 0.000 1.109 274 I CA 0.410 61.703 61.300 -0.012 0.000 1.412 274 I CB 0.615 38.616 38.000 0.002 0.000 1.396 274 I HN 0.097 nan 8.210 nan 0.000 0.543 275 K N 4.818 125.201 120.400 -0.028 0.000 2.371 275 K HA 0.526 4.861 4.320 0.026 0.000 0.251 275 K C 0.224 176.802 176.600 -0.036 0.000 0.934 275 K CA -0.564 55.705 56.287 -0.030 0.000 0.798 275 K CB 2.864 35.344 32.500 -0.033 0.000 1.204 275 K HN 0.423 nan 8.250 nan 0.000 0.427 276 V N -1.059 118.836 119.914 -0.032 0.000 3.337 276 V HA 0.202 4.338 4.120 0.026 0.000 0.307 276 V C 1.609 177.679 176.094 -0.041 0.000 1.505 276 V CA -0.163 62.113 62.300 -0.039 0.000 1.072 276 V CB 0.195 32.003 31.823 -0.025 0.000 0.929 276 V HN 0.756 nan 8.190 nan 0.000 0.455 277 R N 0.836 121.314 120.500 -0.036 0.000 2.122 277 R HA -0.193 4.163 4.340 0.026 0.000 0.236 277 R C 2.341 178.615 176.300 -0.042 0.000 1.129 277 R CA 2.807 58.886 56.100 -0.034 0.000 0.925 277 R CB -0.204 30.076 30.300 -0.032 0.000 0.850 277 R HN 0.565 nan 8.270 nan 0.000 0.431 278 Q N 0.277 120.047 119.800 -0.050 0.000 2.226 278 Q HA -0.050 4.306 4.340 0.026 0.000 0.204 278 Q C 1.169 177.123 176.000 -0.075 0.000 0.975 278 Q CA 0.837 56.606 55.803 -0.057 0.000 0.866 278 Q CB -0.167 28.535 28.738 -0.059 0.000 0.915 278 Q HN 0.387 nan 8.270 nan 0.000 0.440 282 L N 1.751 122.949 121.223 -0.042 0.000 2.275 282 L HA -0.044 4.312 4.340 0.026 0.000 0.215 282 L C 1.772 178.630 176.870 -0.020 0.000 1.119 282 L CA 1.355 56.172 54.840 -0.038 0.000 0.790 282 L CB -0.322 41.699 42.059 -0.064 0.000 0.919 282 L HN 0.144 nan 8.230 nan 0.000 0.443 283 L N -0.768 120.445 121.223 -0.017 0.000 2.552 283 L HA 0.021 4.376 4.340 0.026 0.000 0.227 283 L C 0.988 177.857 176.870 -0.002 0.000 1.146 283 L CA 0.484 55.320 54.840 -0.006 0.000 0.858 283 L CB -1.114 40.943 42.059 -0.003 0.000 0.969 283 L HN 0.218 nan 8.230 nan 0.000 0.451 284 R N 0.524 121.020 120.500 -0.006 0.000 2.504 284 R HA 0.130 4.486 4.340 0.026 0.000 0.291 284 R C 1.309 177.609 176.300 0.000 0.000 0.974 284 R CA 0.723 56.821 56.100 -0.003 0.000 1.077 284 R CB -0.293 30.003 30.300 -0.006 0.000 0.926 284 R HN 0.359 nan 8.270 nan 0.000 0.407 285 G N 2.458 111.259 108.800 0.002 0.000 2.212 285 G HA2 -0.359 3.617 3.960 0.026 0.000 0.267 285 G HA3 -0.359 3.617 3.960 0.026 0.000 0.267 285 G C 0.360 175.264 174.900 0.006 0.000 1.002 285 G CA 0.794 45.896 45.100 0.004 0.000 0.729 285 G HN 0.781 nan 8.290 nan 0.000 0.517 286 T N -1.424 113.134 114.554 0.007 0.000 2.934 286 T HA 0.407 4.772 4.350 0.026 0.000 0.306 286 T C 1.345 176.051 174.700 0.011 0.000 1.042 286 T CA 0.625 62.731 62.100 0.010 0.000 1.145 286 T CB 1.386 70.261 68.868 0.012 0.000 0.982 286 T HN 0.756 nan 8.240 nan 0.000 0.544 287 K N 0.902 121.309 120.400 0.012 0.000 2.353 287 K HA 0.561 4.897 4.320 0.026 0.000 0.195 287 K C 0.369 176.976 176.600 0.012 0.000 1.031 287 K CA -0.302 55.992 56.287 0.011 0.000 1.079 287 K CB 0.553 33.059 32.500 0.010 0.000 0.857 287 K HN 0.758 nan 8.250 nan 0.000 0.535 288 A N 0.778 123.606 122.820 0.014 0.000 2.594 288 A HA 0.298 4.634 4.320 0.026 0.000 0.296 288 A C 0.218 177.813 177.584 0.019 0.000 1.056 288 A CA -0.801 51.245 52.037 0.015 0.000 0.693 288 A CB 0.680 19.688 19.000 0.014 0.000 1.278 288 A HN -0.024 nan 8.150 nan 0.000 0.408 289 L N 1.149 122.382 121.223 0.018 0.000 1.990 289 L HA -0.161 4.195 4.340 0.026 0.000 0.213 289 L C 2.818 179.703 176.870 0.026 0.000 1.072 289 L CA 3.090 57.943 54.840 0.022 0.000 0.755 289 L CB -1.813 40.257 42.059 0.018 0.000 0.889 289 L HN 1.070 nan 8.230 nan 0.000 0.432 290 T N -2.970 111.597 114.554 0.021 0.000 3.113 290 T HA -0.095 4.271 4.350 0.026 0.000 0.263 290 T C 0.831 175.546 174.700 0.025 0.000 1.143 290 T CA -0.146 61.967 62.100 0.021 0.000 1.090 290 T CB -0.375 68.501 68.868 0.013 0.000 0.922 290 T HN 0.352 nan 8.240 nan 0.000 0.521 291 E N 1.065 121.281 120.200 0.027 0.000 2.437 291 E HA 0.169 4.535 4.350 0.026 0.000 0.263 291 E C -0.974 175.651 176.600 0.041 0.000 1.030 291 E CA -0.299 56.118 56.400 0.029 0.000 0.934 291 E CB 0.594 30.309 29.700 0.025 0.000 0.943 291 E HN 0.133 nan 8.360 nan 0.000 0.444 292 V N 5.860 125.799 119.914 0.042 0.000 2.370 292 V HA 0.260 4.396 4.120 0.026 0.000 0.283 292 V C -0.351 175.780 176.094 0.061 0.000 1.023 292 V CA -0.605 61.730 62.300 0.059 0.000 0.857 292 V CB 1.005 32.857 31.823 0.049 0.000 0.985 292 V HN 0.498 nan 8.190 nan 0.000 0.443 293 I N 8.278 128.896 120.570 0.081 0.000 2.355 293 I HA 0.430 4.615 4.170 0.026 0.000 0.288 293 I C -1.925 174.235 176.117 0.073 0.000 0.999 293 I CA -2.350 58.986 61.300 0.059 0.000 1.163 293 I CB 1.770 39.792 38.000 0.037 0.000 1.316 293 I HN 0.457 nan 8.210 nan 0.000 0.454 294 P HA 0.123 nan 4.420 nan 0.000 0.268 294 P C -0.746 176.571 177.300 0.028 0.000 1.205 294 P CA -0.405 62.733 63.100 0.062 0.000 0.771 294 P CB 0.819 32.545 31.700 0.043 0.000 0.858 295 L N 2.944 124.181 121.223 0.025 0.000 2.326 295 L HA 0.261 4.617 4.340 0.026 0.000 0.278 295 L C 1.656 178.510 176.870 -0.026 0.000 1.092 295 L CA 0.331 55.146 54.840 -0.042 0.000 0.810 295 L CB 0.391 42.393 42.059 -0.094 0.000 1.153 295 L HN 0.515 nan 8.230 nan 0.000 0.439 296 T N -1.434 113.095 114.554 -0.043 0.000 2.732 296 T HA 0.152 4.518 4.350 0.026 0.000 0.287 296 T C 0.991 175.672 174.700 -0.031 0.000 0.993 296 T CA -0.277 61.806 62.100 -0.030 0.000 0.966 296 T CB 0.588 69.437 68.868 -0.033 0.000 1.047 296 T HN 0.686 nan 8.240 nan 0.000 0.527 297 E N 0.176 120.363 120.200 -0.023 0.000 2.028 297 E HA -0.162 4.203 4.350 0.026 0.000 0.191 297 E C 1.980 178.561 176.600 -0.031 0.000 0.988 297 E CA 1.177 57.565 56.400 -0.021 0.000 0.799 297 E CB -0.120 29.571 29.700 -0.015 0.000 0.755 297 E HN 0.738 nan 8.360 nan 0.000 0.447 298 E N 0.741 120.921 120.200 -0.033 0.000 2.035 298 E HA -0.248 4.118 4.350 0.026 0.000 0.204 298 E C 1.928 178.495 176.600 -0.055 0.000 1.025 298 E CA 1.618 57.994 56.400 -0.039 0.000 0.835 298 E CB -0.588 29.090 29.700 -0.038 0.000 0.764 298 E HN 0.396 nan 8.360 nan 0.000 0.457 299 A N 0.580 123.358 122.820 -0.070 0.000 1.958 299 A HA -0.318 4.018 4.320 0.026 0.000 0.221 299 A C 2.171 179.686 177.584 -0.115 0.000 1.178 299 A CA 2.128 54.102 52.037 -0.105 0.000 0.642 299 A CB -0.608 18.314 19.000 -0.130 0.000 0.816 299 A HN 0.228 nan 8.150 nan 0.000 0.453 300 E N -0.748 119.403 120.200 -0.083 0.000 2.047 300 E HA -0.118 4.248 4.350 0.026 0.000 0.191 300 E C 1.822 178.393 176.600 -0.048 0.000 0.987 300 E CA 1.051 57.414 56.400 -0.062 0.000 0.799 300 E CB -0.298 29.386 29.700 -0.027 0.000 0.752 300 E HN 0.421 nan 8.360 nan 0.000 0.449 301 L N 1.228 122.426 121.223 -0.042 0.000 2.017 301 L HA -0.112 4.244 4.340 0.026 0.000 0.208 301 L C 2.124 178.968 176.870 -0.043 0.000 1.073 301 L CA 2.138 56.957 54.840 -0.035 0.000 0.745 301 L CB -0.897 41.144 42.059 -0.030 0.000 0.894 301 L HN 0.248 nan 8.230 nan 0.000 0.432 302 E N -0.769 119.398 120.200 -0.055 0.000 2.033 302 E HA -0.303 4.063 4.350 0.026 0.000 0.199 302 E C 2.221 178.781 176.600 -0.067 0.000 1.011 302 E CA 1.944 58.308 56.400 -0.061 0.000 0.815 302 E CB -0.371 29.286 29.700 -0.071 0.000 0.755 302 E HN 0.404 nan 8.360 nan 0.000 0.451 303 L N 0.881 122.051 121.223 -0.088 0.000 2.012 303 L HA -0.161 4.195 4.340 0.026 0.000 0.210 303 L C 2.247 179.086 176.870 -0.051 0.000 1.073 303 L CA 2.429 57.215 54.840 -0.091 0.000 0.748 303 L CB -0.921 41.054 42.059 -0.141 0.000 0.891 303 L HN 0.212 nan 8.230 nan 0.000 0.431 304 A N -0.893 121.905 122.820 -0.037 0.000 1.902 304 A HA -0.233 4.102 4.320 0.026 0.000 0.217 304 A C 2.174 179.742 177.584 -0.027 0.000 1.181 304 A CA 1.868 53.894 52.037 -0.019 0.000 0.623 304 A CB -0.642 18.350 19.000 -0.013 0.000 0.818 304 A HN 0.642 nan 8.150 nan 0.000 0.443 305 E N -0.226 119.953 120.200 -0.035 0.000 2.106 305 E HA -0.143 4.223 4.350 0.026 0.000 0.192 305 E C 1.669 178.242 176.600 -0.046 0.000 0.984 305 E CA 0.940 57.318 56.400 -0.036 0.000 0.806 305 E CB -0.144 29.535 29.700 -0.035 0.000 0.750 305 E HN 0.528 nan 8.360 nan 0.000 0.458 306 N N 0.853 119.520 118.700 -0.054 0.000 2.188 306 N HA -0.091 4.665 4.740 0.026 0.000 0.184 306 N C 1.606 177.064 175.510 -0.087 0.000 1.018 306 N CA 0.783 53.790 53.050 -0.071 0.000 0.858 306 N CB -0.116 38.330 38.487 -0.069 0.000 0.989 306 N HN 0.120 nan 8.380 nan 0.000 0.426 307 R N 0.805 121.268 120.500 -0.061 0.000 2.105 307 R HA -0.062 4.294 4.340 0.026 0.000 0.239 307 R C 1.634 177.895 176.300 -0.066 0.000 1.135 307 R CA 0.893 56.959 56.100 -0.055 0.000 0.967 307 R CB 0.005 30.293 30.300 -0.021 0.000 0.861 307 R HN 0.234 nan 8.270 nan 0.000 0.442 308 E N 0.682 120.849 120.200 -0.056 0.000 2.072 308 E HA -0.110 4.255 4.350 0.026 0.000 0.190 308 E C 2.061 178.622 176.600 -0.065 0.000 0.982 308 E CA 0.894 57.265 56.400 -0.048 0.000 0.803 308 E CB -0.105 29.575 29.700 -0.033 0.000 0.755 308 E HN 0.363 nan 8.360 nan 0.000 0.453 309 I N 0.906 121.425 120.570 -0.084 0.000 2.226 309 I HA -0.260 3.926 4.170 0.026 0.000 0.245 309 I C 2.286 178.259 176.117 -0.240 0.000 1.100 309 I CA 0.845 62.087 61.300 -0.096 0.000 1.374 309 I CB -0.193 37.757 38.000 -0.083 0.000 1.057 309 I HN 0.055 nan 8.210 nan 0.000 0.413 310 L N 0.408 121.413 121.223 -0.363 0.000 2.456 310 L HA -0.156 4.200 4.340 0.026 0.000 0.224 310 L C 1.699 178.407 176.870 -0.271 0.000 1.148 310 L CA 1.011 55.510 54.840 -0.569 0.000 0.825 310 L CB -0.370 41.459 42.059 -0.384 0.000 0.937 310 L HN 0.192 nan 8.230 nan 0.000 0.450 311 K N 0.129 120.455 120.400 -0.123 0.000 2.469 311 K HA 0.116 4.452 4.320 0.026 0.000 0.201 311 K C -0.038 176.574 176.600 0.019 0.000 1.028 311 K CA -0.010 56.256 56.287 -0.035 0.000 1.170 311 K CB 0.191 32.675 32.500 -0.028 0.000 0.874 311 K HN 0.315 nan 8.250 nan 0.000 0.507 312 E N 1.694 121.937 120.200 0.072 0.000 2.249 312 E HA 0.121 4.487 4.350 0.026 0.000 0.280 312 E C -2.459 174.256 176.600 0.192 0.000 1.016 312 E CA -2.165 54.319 56.400 0.140 0.000 0.830 312 E CB 1.046 30.863 29.700 0.195 0.000 1.081 312 E HN -0.120 nan 8.360 nan 0.000 0.395 313 P HA 0.008 nan 4.420 nan 0.000 0.244 313 P C -0.821 176.512 177.300 0.054 0.000 1.769 313 P CA -0.133 63.007 63.100 0.066 0.000 1.102 313 P CB -0.193 31.513 31.700 0.010 0.000 1.937 314 V N 1.646 121.573 119.914 0.022 0.000 2.432 314 V HA 0.475 4.611 4.120 0.026 0.000 0.271 314 V C 0.076 176.103 176.094 -0.111 0.000 1.046 314 V CA -0.317 61.907 62.300 -0.125 0.000 0.945 314 V CB 0.364 31.949 31.823 -0.397 0.000 0.992 314 V HN 0.506 nan 8.190 nan 0.000 0.471 315 H N 3.421 122.309 119.070 -0.303 0.000 2.797 315 H HA 0.869 5.441 4.556 0.026 0.000 0.372 315 H C -0.242 174.656 175.328 -0.716 0.000 1.168 315 H CA -0.457 55.329 56.048 -0.436 0.000 1.163 315 H CB 2.131 31.711 29.762 -0.303 0.000 1.778 315 H HN 0.864 nan 8.280 nan 0.000 0.551 316 G N 0.105 108.044 108.800 -1.435 0.000 2.644 316 G HA2 0.530 4.506 3.960 0.026 0.000 0.307 316 G HA3 0.530 4.506 3.960 0.026 0.000 0.307 316 G C -1.250 172.972 174.900 -1.130 0.000 1.250 316 G CA -0.673 43.347 45.100 -1.798 0.000 0.996 316 G HN 0.500 nan 8.290 nan 0.000 0.489 317 V N -0.320 119.382 119.914 -0.353 0.000 2.914 317 V HA 0.472 4.608 4.120 0.026 0.000 0.314 317 V C -0.964 175.315 176.094 0.307 0.000 1.084 317 V CA -0.787 61.494 62.300 -0.032 0.000 0.963 317 V CB 1.812 33.662 31.823 0.046 0.000 1.025 317 V HN 0.631 nan 8.190 nan 0.000 0.432 318 Y N 0.731 121.301 120.300 0.451 0.000 2.295 318 Y HA 0.355 4.921 4.550 0.027 0.000 0.331 318 Y C -0.033 176.103 175.900 0.392 0.000 1.311 318 Y CA -0.649 57.697 58.100 0.410 0.000 1.430 318 Y CB 0.377 39.010 38.460 0.288 0.000 1.339 318 Y HN 0.600 nan 8.280 nan 0.000 0.552 319 Y N 1.606 122.175 120.300 0.448 0.000 2.359 319 Y HA 0.175 4.741 4.550 0.026 0.000 0.334 319 Y C -0.423 175.610 175.900 0.222 0.000 1.058 319 Y CA -0.660 57.642 58.100 0.337 0.000 1.244 319 Y CB 0.500 39.224 38.460 0.440 0.000 1.187 319 Y HN 0.544 nan 8.280 nan 0.000 0.510 320 D N 9.006 129.207 120.400 -0.331 0.000 2.392 320 D HA 0.228 4.884 4.640 0.026 0.000 0.228 320 D C -2.048 173.784 176.300 -0.780 0.000 1.074 320 D CA -2.726 51.040 54.000 -0.390 0.000 0.838 320 D CB 1.710 42.423 40.800 -0.146 0.000 1.067 320 D HN 0.344 nan 8.370 nan 0.000 0.511 321 P HA -0.047 nan 4.420 nan 0.000 0.239 321 P C 0.799 177.969 177.300 -0.217 0.000 1.184 321 P CA 0.318 63.109 63.100 -0.515 0.000 0.760 321 P CB 0.460 32.035 31.700 -0.208 0.000 0.884 322 S N -1.413 114.172 115.700 -0.192 0.000 2.517 322 S HA 0.122 4.608 4.470 0.026 0.000 0.214 322 S C 0.801 175.350 174.600 -0.085 0.000 0.991 322 S CA -0.134 58.005 58.200 -0.101 0.000 0.906 322 S CB -0.092 63.063 63.200 -0.076 0.000 0.789 322 S HN 0.080 nan 8.310 nan 0.000 0.513 323 K N 1.313 121.649 120.400 -0.107 0.000 2.211 323 K HA 0.398 4.734 4.320 0.026 0.000 0.237 323 K C -1.069 175.492 176.600 -0.066 0.000 1.002 323 K CA -0.942 55.303 56.287 -0.071 0.000 0.885 323 K CB 0.487 32.955 32.500 -0.055 0.000 1.136 323 K HN 0.099 nan 8.250 nan 0.000 0.448 324 D N 1.180 121.541 120.400 -0.065 0.000 2.382 324 D HA 0.085 4.741 4.640 0.026 0.000 0.240 324 D C -0.410 175.808 176.300 -0.138 0.000 1.146 324 D CA 0.148 54.093 54.000 -0.092 0.000 0.897 324 D CB 0.602 41.343 40.800 -0.098 0.000 1.197 324 D HN 0.182 nan 8.370 nan 0.000 0.432 325 L N 2.481 123.579 121.223 -0.209 0.000 2.280 325 L HA 0.439 4.795 4.340 0.026 0.000 0.287 325 L C -0.655 175.948 176.870 -0.446 0.000 1.023 325 L CA -0.466 54.154 54.840 -0.365 0.000 0.819 325 L CB 0.552 42.349 42.059 -0.437 0.000 1.212 325 L HN 0.196 nan 8.230 nan 0.000 0.420 326 I N 3.664 123.892 120.570 -0.569 0.000 2.545 326 I HA 0.609 4.795 4.170 0.026 0.000 0.292 326 I C -0.340 175.302 176.117 -0.792 0.000 1.040 326 I CA -0.503 60.386 61.300 -0.685 0.000 1.068 326 I CB 2.199 39.744 38.000 -0.758 0.000 1.251 326 I HN 0.565 nan 8.210 nan 0.000 0.424 327 A N 4.929 127.352 122.820 -0.663 0.000 2.356 327 A HA 0.714 5.050 4.320 0.026 0.000 0.310 327 A C -0.952 176.501 177.584 -0.218 0.000 1.075 327 A CA -0.482 51.279 52.037 -0.461 0.000 0.746 327 A CB 1.592 20.258 19.000 -0.556 0.000 1.221 327 A HN 0.757 nan 8.150 nan 0.000 0.443 328 E N 2.022 122.212 120.200 -0.017 0.000 2.238 328 E HA 0.699 5.065 4.350 0.026 0.000 0.267 328 E C -1.379 175.318 176.600 0.161 0.000 0.887 328 E CA -0.506 55.953 56.400 0.099 0.000 0.769 328 E CB 1.389 31.195 29.700 0.177 0.000 1.187 328 E HN 0.637 nan 8.360 nan 0.000 0.416 329 I N 2.594 123.256 120.570 0.152 0.000 2.646 329 I HA 0.333 4.519 4.170 0.026 0.000 0.299 329 I C -0.832 175.406 176.117 0.202 0.000 1.036 329 I CA -0.900 60.515 61.300 0.191 0.000 1.074 329 I CB 2.078 40.155 38.000 0.129 0.000 1.258 329 I HN 0.462 nan 8.210 nan 0.000 0.430 330 Q N 3.441 123.395 119.800 0.257 0.000 2.359 330 Q HA 0.396 4.752 4.340 0.026 0.000 0.274 330 Q C -0.998 175.150 176.000 0.248 0.000 1.074 330 Q CA -0.866 55.060 55.803 0.206 0.000 0.810 330 Q CB 2.672 31.471 28.738 0.102 0.000 1.342 330 Q HN 0.348 nan 8.270 nan 0.000 0.427 331 K N 1.624 122.072 120.400 0.080 0.000 2.268 331 K HA 0.127 4.463 4.320 0.026 0.000 0.276 331 K C 0.309 176.774 176.600 -0.225 0.000 1.080 331 K CA 0.049 56.141 56.287 -0.326 0.000 0.910 331 K CB 0.703 32.927 32.500 -0.461 0.000 1.163 331 K HN 0.739 nan 8.250 nan 0.000 0.465 332 Q N 2.677 122.340 119.800 -0.229 0.000 2.269 332 Q HA 0.077 4.433 4.340 0.026 0.000 0.201 332 Q C 0.129 176.032 176.000 -0.161 0.000 0.946 332 Q CA 0.799 56.516 55.803 -0.143 0.000 0.877 332 Q CB 0.383 29.060 28.738 -0.102 0.000 0.963 332 Q HN 0.805 nan 8.270 nan 0.000 0.472 333 G N -0.176 108.472 108.800 -0.253 0.000 2.495 333 G HA2 0.072 4.048 3.960 0.026 0.000 0.294 333 G HA3 0.072 4.048 3.960 0.026 0.000 0.294 333 G C -1.944 172.788 174.900 -0.280 0.000 1.397 333 G CA -0.895 44.085 45.100 -0.200 0.000 0.790 333 G HN 0.157 nan 8.290 nan 0.000 0.486 334 Q N -0.087 119.601 119.800 -0.188 0.000 2.247 334 Q HA 0.380 4.736 4.340 0.026 0.000 0.288 334 Q C 1.421 177.317 176.000 -0.174 0.000 1.079 334 Q CA 1.620 57.319 55.803 -0.173 0.000 0.932 334 Q CB -0.004 28.664 28.738 -0.118 0.000 1.133 334 Q HN 2.114 nan 8.270 nan 0.000 0.377 335 G N 3.400 112.079 108.800 -0.202 0.000 2.189 335 G HA2 -0.310 3.666 3.960 0.026 0.000 0.267 335 G HA3 -0.310 3.666 3.960 0.026 0.000 0.267 335 G C -0.181 174.645 174.900 -0.122 0.000 0.975 335 G CA 0.464 45.531 45.100 -0.055 0.000 0.644 335 G HN 0.626 nan 8.290 nan 0.000 0.537 336 Q N -1.022 118.534 119.800 -0.407 0.000 2.330 336 Q HA 0.587 4.943 4.340 0.026 0.000 0.269 336 Q C -0.954 174.771 176.000 -0.458 0.000 1.022 336 Q CA -0.770 54.888 55.803 -0.242 0.000 0.796 336 Q CB 1.323 29.983 28.738 -0.130 0.000 1.271 336 Q HN 0.381 nan 8.270 nan 0.000 0.450 337 W N 0.947 122.295 121.300 0.081 0.000 2.864 337 W HA 0.555 5.232 4.660 0.028 0.000 0.343 337 W C -0.119 176.402 176.519 0.003 0.000 1.109 337 W CA -0.649 56.737 57.345 0.069 0.000 1.192 337 W CB 1.699 31.243 29.460 0.139 0.000 1.426 337 W HN 0.457 nan 8.180 nan 0.000 0.529 338 T N -0.537 114.144 114.554 0.212 0.000 2.908 338 T HA 0.822 5.188 4.350 0.026 0.000 0.290 338 T C -1.317 173.451 174.700 0.114 0.000 1.034 338 T CA -0.746 61.369 62.100 0.025 0.000 1.010 338 T CB 1.900 70.747 68.868 -0.035 0.000 1.068 338 T HN 0.573 nan 8.240 nan 0.000 0.481 339 Y N -0.619 119.661 120.300 -0.034 0.000 2.581 339 Y HA 0.704 5.269 4.550 0.024 0.000 0.337 339 Y C -1.523 174.376 175.900 -0.002 0.000 1.108 339 Y CA -1.318 56.778 58.100 -0.006 0.000 1.033 339 Y CB 1.567 40.012 38.460 -0.026 0.000 1.318 339 Y HN 0.820 nan 8.280 nan 0.000 0.459 340 Q N 3.683 123.646 119.800 0.271 0.000 2.331 340 Q HA 0.606 4.961 4.340 0.026 0.000 0.272 340 Q C -1.590 174.566 176.000 0.260 0.000 1.062 340 Q CA -0.769 55.171 55.803 0.229 0.000 0.806 340 Q CB 3.034 31.880 28.738 0.181 0.000 1.312 340 Q HN 0.917 nan 8.270 nan 0.000 0.431 341 I N 3.649 124.354 120.570 0.224 0.000 2.362 341 I HA 0.500 4.686 4.170 0.026 0.000 0.289 341 I C -0.940 175.202 176.117 0.042 0.000 0.994 341 I CA -1.024 60.276 61.300 -0.001 0.000 1.158 341 I CB 0.782 38.786 38.000 0.007 0.000 1.315 341 I HN 0.673 nan 8.210 nan 0.000 0.451 342 Y N 3.202 123.447 120.300 -0.091 0.000 2.644 342 Y HA 0.490 5.055 4.550 0.024 0.000 0.338 342 Y C 0.069 175.903 175.900 -0.110 0.000 1.119 342 Y CA -0.966 57.094 58.100 -0.067 0.000 1.060 342 Y CB 1.040 39.479 38.460 -0.035 0.000 1.294 342 Y HN 0.404 nan 8.280 nan 0.000 0.472 343 Q N 0.295 120.198 119.800 0.171 0.000 2.442 343 Q HA 0.151 4.507 4.340 0.026 0.000 0.228 343 Q C -0.731 175.362 176.000 0.154 0.000 0.902 343 Q CA 0.675 56.521 55.803 0.071 0.000 0.933 343 Q CB 1.076 29.848 28.738 0.056 0.000 1.071 343 Q HN 0.830 nan 8.270 nan 0.000 0.562 344 E N 0.698 121.017 120.200 0.198 0.000 2.331 344 E HA 0.396 4.761 4.350 0.026 0.000 0.275 344 E C -2.854 173.664 176.600 -0.136 0.000 0.895 344 E CA -2.562 53.873 56.400 0.058 0.000 0.753 344 E CB 1.702 31.396 29.700 -0.010 0.000 1.216 344 E HN -0.282 nan 8.360 nan 0.000 0.434 345 P HA -0.153 nan 4.420 nan 0.000 0.252 345 P C -0.600 176.262 177.300 -0.729 0.000 1.136 345 P CA 1.213 63.813 63.100 -0.834 0.000 0.778 345 P CB -0.476 30.687 31.700 -0.896 0.000 0.722 346 F N 0.101 119.792 119.950 -0.432 0.000 2.544 346 F HA -0.253 4.288 4.527 0.023 0.000 0.389 346 F C 0.678 176.358 175.800 -0.201 0.000 0.588 346 F CA 0.163 57.997 58.000 -0.276 0.000 1.461 346 F CB -1.156 37.739 39.000 -0.175 0.000 1.995 346 F HN 0.309 nan 8.300 nan 0.000 0.282 347 K N 2.163 122.546 120.400 -0.029 0.000 2.357 347 K HA 0.266 4.602 4.320 0.026 0.000 0.251 347 K C -0.260 176.346 176.600 0.009 0.000 1.069 347 K CA -0.479 55.797 56.287 -0.018 0.000 0.994 347 K CB 0.561 33.075 32.500 0.022 0.000 1.411 347 K HN 0.019 nan 8.250 nan 0.000 0.450 348 N N 2.892 121.560 118.700 -0.053 0.000 2.520 348 N HA 0.082 4.838 4.740 0.026 0.000 0.273 348 N C 1.051 176.625 175.510 0.107 0.000 1.155 348 N CA 0.016 53.094 53.050 0.048 0.000 0.967 348 N CB 1.302 39.779 38.487 -0.017 0.000 1.092 348 N HN 0.369 nan 8.380 nan 0.000 0.457 349 L N 0.983 122.359 121.223 0.255 0.000 2.162 349 L HA 0.105 4.461 4.340 0.026 0.000 0.205 349 L C 0.960 178.170 176.870 0.567 0.000 1.086 349 L CA 0.839 55.942 54.840 0.439 0.000 0.778 349 L CB 0.057 42.392 42.059 0.459 0.000 0.928 349 L HN 0.569 nan 8.230 nan 0.000 0.446 350 K N -0.560 120.083 120.400 0.406 0.000 2.625 350 K HA 0.306 4.642 4.320 0.026 0.000 0.284 350 K C -1.283 175.443 176.600 0.209 0.000 0.984 350 K CA -0.483 56.036 56.287 0.386 0.000 0.865 350 K CB 1.890 34.600 32.500 0.349 0.000 1.468 350 K HN -0.053 nan 8.250 nan 0.000 0.407 351 T N -1.076 113.516 114.554 0.063 0.000 2.887 351 T HA 0.920 5.286 4.350 0.026 0.000 0.292 351 T C -0.089 174.303 174.700 -0.514 0.000 1.087 351 T CA -0.369 61.596 62.100 -0.225 0.000 1.009 351 T CB 1.909 70.643 68.868 -0.223 0.000 1.203 351 T HN 0.889 nan 8.240 nan 0.000 0.518 352 G N -0.154 107.996 108.800 -1.084 0.000 2.506 352 G HA2 0.595 4.571 3.960 0.026 0.000 0.292 352 G HA3 0.595 4.571 3.960 0.026 0.000 0.292 352 G C -2.126 172.226 174.900 -0.914 0.000 1.425 352 G CA -0.986 43.489 45.100 -1.042 0.000 0.788 352 G HN 0.847 nan 8.290 nan 0.000 0.490 353 K N -0.203 119.877 120.400 -0.534 0.000 2.565 353 K HA 0.545 4.881 4.320 0.026 0.000 0.251 353 K C -1.938 174.579 176.600 -0.139 0.000 0.956 353 K CA -0.811 55.294 56.287 -0.303 0.000 0.809 353 K CB 1.755 34.154 32.500 -0.170 0.000 1.267 353 K HN 0.405 nan 8.250 nan 0.000 0.438 354 Y N 2.010 122.426 120.300 0.193 0.000 2.385 354 Y HA 0.419 4.985 4.550 0.026 0.000 0.341 354 Y C 0.686 176.688 175.900 0.171 0.000 0.965 354 Y CA -0.772 57.446 58.100 0.196 0.000 1.180 354 Y CB 1.391 39.996 38.460 0.242 0.000 1.139 354 Y HN 0.711 nan 8.280 nan 0.000 0.502 355 A N 3.170 126.149 122.820 0.266 0.000 2.475 355 A HA 0.251 4.586 4.320 0.026 0.000 0.239 355 A C 0.525 178.204 177.584 0.158 0.000 1.087 355 A CA -0.625 51.508 52.037 0.160 0.000 0.779 355 A CB 0.066 19.137 19.000 0.118 0.000 1.036 355 A HN 0.805 nan 8.150 nan 0.000 0.506 356 R N 0.916 121.471 120.500 0.092 0.000 2.638 356 R HA 0.030 4.386 4.340 0.026 0.000 0.351 356 R C -0.191 176.163 176.300 0.090 0.000 0.871 356 R CA 1.009 57.153 56.100 0.073 0.000 1.091 356 R CB -0.864 29.453 30.300 0.029 0.000 0.900 356 R HN 0.585 nan 8.270 nan 0.000 0.405 357 M N 7.031 126.702 119.600 0.119 0.000 2.435 357 M HA 0.238 4.734 4.480 0.026 0.000 0.344 357 M C -0.154 176.195 176.300 0.081 0.000 1.329 357 M CA -0.470 54.889 55.300 0.098 0.000 1.320 357 M CB 0.076 32.740 32.600 0.107 0.000 1.309 357 M HN 0.656 nan 8.290 nan 0.000 0.451 358 R N 3.232 123.769 120.500 0.061 0.000 2.541 358 R HA 0.984 5.339 4.340 0.026 0.000 0.254 358 R C -0.124 176.209 176.300 0.055 0.000 1.130 358 R CA -0.069 56.064 56.100 0.054 0.000 1.152 358 R CB 0.007 30.332 30.300 0.042 0.000 1.222 358 R HN 0.654 nan 8.270 nan 0.000 0.579 359 G N -2.123 106.713 108.800 0.060 0.000 2.356 359 G HA2 0.362 4.338 3.960 0.026 0.000 0.281 359 G HA3 0.362 4.338 3.960 0.026 0.000 0.281 359 G C -0.277 174.682 174.900 0.097 0.000 1.246 359 G CA -0.056 45.081 45.100 0.063 0.000 0.889 359 G HN 0.604 nan 8.290 nan 0.000 0.486 360 A N -0.866 122.027 122.820 0.123 0.000 1.930 360 A HA 0.494 4.830 4.320 0.026 0.000 0.215 360 A C 0.836 178.692 177.584 0.454 0.000 1.176 360 A CA 2.261 54.467 52.037 0.282 0.000 0.632 360 A CB -0.562 18.659 19.000 0.369 0.000 0.819 360 A HN 1.882 nan 8.150 nan 0.000 0.445 361 H N -2.301 116.830 119.070 0.102 0.000 3.069 361 H HA 0.432 5.003 4.556 0.026 0.000 0.294 361 H C -1.102 174.317 175.328 0.153 0.000 1.144 361 H CA -0.289 55.831 56.048 0.120 0.000 1.579 361 H CB -0.480 29.359 29.762 0.129 0.000 2.174 361 H HN 0.331 nan 8.280 nan 0.000 0.456 362 T N 0.818 115.484 114.554 0.185 0.000 2.645 362 T HA 0.558 4.924 4.350 0.026 0.000 0.300 362 T C -0.771 174.029 174.700 0.166 0.000 1.210 362 T CA -0.923 61.274 62.100 0.161 0.000 1.034 362 T CB 1.818 70.749 68.868 0.104 0.000 1.537 362 T HN 0.814 nan 8.240 nan 0.000 0.492 363 N N -1.119 117.649 118.700 0.114 0.000 2.235 363 N HA 0.436 5.192 4.740 0.026 0.000 0.293 363 N C -0.247 175.274 175.510 0.019 0.000 1.083 363 N CA -0.785 52.316 53.050 0.085 0.000 0.801 363 N CB 1.295 39.822 38.487 0.066 0.000 1.559 363 N HN 0.435 nan 8.380 nan 0.000 0.472 364 D N 0.607 121.076 120.400 0.115 0.000 2.170 364 D HA -0.170 4.486 4.640 0.026 0.000 0.193 364 D C 1.573 177.885 176.300 0.020 0.000 1.004 364 D CA 1.292 55.401 54.000 0.183 0.000 0.860 364 D CB -0.122 40.849 40.800 0.285 0.000 0.931 364 D HN 0.433 nan 8.370 nan 0.000 0.448 365 V N 0.644 120.404 119.914 -0.257 0.000 2.490 365 V HA -0.193 3.943 4.120 0.026 0.000 0.250 365 V C 2.408 178.062 176.094 -0.733 0.000 1.061 365 V CA 1.241 63.198 62.300 -0.571 0.000 1.064 365 V CB -0.318 30.892 31.823 -1.023 0.000 0.670 365 V HN 0.127 nan 8.190 nan 0.000 0.461 366 K N 0.240 120.253 120.400 -0.644 0.000 2.001 366 K HA -0.136 4.200 4.320 0.026 0.000 0.208 366 K C 2.255 178.706 176.600 -0.249 0.000 1.048 366 K CA 1.545 57.583 56.287 -0.416 0.000 0.932 366 K CB -0.409 32.000 32.500 -0.152 0.000 0.715 366 K HN 0.537 nan 8.250 nan 0.000 0.437 367 Q N 0.587 120.316 119.800 -0.118 0.000 2.152 367 Q HA -0.171 4.185 4.340 0.026 0.000 0.206 367 Q C 2.093 177.817 176.000 -0.460 0.000 0.985 367 Q CA 1.077 56.839 55.803 -0.069 0.000 0.863 367 Q CB -0.185 28.745 28.738 0.320 0.000 0.904 367 Q HN 0.280 nan 8.270 nan 0.000 0.422 368 L N 0.628 121.474 121.223 -0.628 0.000 2.012 368 L HA -0.208 4.148 4.340 0.026 0.000 0.210 368 L C 2.049 178.449 176.870 -0.784 0.000 1.073 368 L CA 1.807 55.992 54.840 -1.091 0.000 0.748 368 L CB -0.783 40.831 42.059 -0.742 0.000 0.891 368 L HN 0.280 nan 8.230 nan 0.000 0.431 369 T N 0.164 114.375 114.554 -0.572 0.000 2.665 369 T HA -0.240 4.126 4.350 0.026 0.000 0.268 369 T C 1.627 176.083 174.700 -0.407 0.000 1.035 369 T CA 1.997 63.818 62.100 -0.466 0.000 1.151 369 T CB -0.177 68.547 68.868 -0.239 0.000 0.862 369 T HN 0.494 nan 8.240 nan 0.000 0.438 370 E N 0.941 120.935 120.200 -0.344 0.000 2.106 370 E HA -0.024 4.342 4.350 0.026 0.000 0.192 370 E C 2.523 178.892 176.600 -0.385 0.000 0.984 370 E CA 0.895 57.118 56.400 -0.296 0.000 0.806 370 E CB -0.207 29.363 29.700 -0.216 0.000 0.750 370 E HN 0.486 nan 8.360 nan 0.000 0.458 371 A N 1.083 123.608 122.820 -0.492 0.000 1.898 371 A HA -0.126 4.210 4.320 0.026 0.000 0.216 371 A C 2.511 179.905 177.584 -0.316 0.000 1.181 371 A CA 1.044 52.840 52.037 -0.402 0.000 0.620 371 A CB -0.606 18.068 19.000 -0.543 0.000 0.819 371 A HN 0.118 nan 8.150 nan 0.000 0.442 372 V N 0.946 120.565 119.914 -0.492 0.000 2.407 372 V HA -0.321 3.815 4.120 0.026 0.000 0.248 372 V C 2.818 178.669 176.094 -0.406 0.000 1.055 372 V CA 2.389 64.323 62.300 -0.609 0.000 1.049 372 V CB -0.961 30.271 31.823 -0.984 0.000 0.662 372 V HN 0.915 nan 8.190 nan 0.000 0.455 373 Q N 0.674 120.274 119.800 -0.332 0.000 2.123 373 Q HA -0.135 4.221 4.340 0.026 0.000 0.199 373 Q C 2.011 177.924 176.000 -0.144 0.000 0.966 373 Q CA 1.638 57.319 55.803 -0.204 0.000 0.845 373 Q CB -0.486 28.153 28.738 -0.165 0.000 0.907 373 Q HN 0.464 nan 8.270 nan 0.000 0.439 374 K N 0.472 120.753 120.400 -0.199 0.000 2.057 374 K HA -0.047 4.289 4.320 0.026 0.000 0.207 374 K C 2.128 178.701 176.600 -0.046 0.000 1.049 374 K CA 1.620 57.802 56.287 -0.174 0.000 0.931 374 K CB -0.235 32.002 32.500 -0.438 0.000 0.714 374 K HN 0.301 nan 8.250 nan 0.000 0.440 375 I N 1.009 121.561 120.570 -0.029 0.000 2.286 375 I HA -0.244 3.942 4.170 0.026 0.000 0.248 375 I C 2.130 178.264 176.117 0.028 0.000 1.115 375 I CA 1.196 62.466 61.300 -0.049 0.000 1.392 375 I CB -0.434 37.494 38.000 -0.119 0.000 1.065 375 I HN 0.177 nan 8.210 nan 0.000 0.418 376 T N -0.264 114.329 114.554 0.066 0.000 2.777 376 T HA -0.139 4.226 4.350 0.026 0.000 0.266 376 T C 1.917 176.647 174.700 0.050 0.000 1.040 376 T CA 1.843 63.998 62.100 0.091 0.000 1.141 376 T CB -0.272 68.640 68.868 0.073 0.000 0.868 376 T HN 0.327 nan 8.240 nan 0.000 0.444 377 T N 1.459 116.025 114.554 0.019 0.000 2.821 377 T HA -0.067 4.299 4.350 0.026 0.000 0.267 377 T C 1.912 176.623 174.700 0.018 0.000 1.046 377 T CA 1.105 63.214 62.100 0.016 0.000 1.139 377 T CB -0.146 68.720 68.868 -0.003 0.000 0.871 377 T HN 0.504 nan 8.240 nan 0.000 0.454 378 E N 0.549 120.762 120.200 0.021 0.000 2.072 378 E HA -0.090 4.276 4.350 0.026 0.000 0.191 378 E C 2.279 178.885 176.600 0.011 0.000 0.985 378 E CA 0.967 57.374 56.400 0.011 0.000 0.801 378 E CB 0.035 29.756 29.700 0.034 0.000 0.750 378 E HN 0.326 nan 8.360 nan 0.000 0.452 379 S N 0.428 116.192 115.700 0.107 0.000 2.383 379 S HA -0.081 4.405 4.470 0.026 0.000 0.227 379 S C 1.910 176.629 174.600 0.199 0.000 1.026 379 S CA 0.741 59.114 58.200 0.288 0.000 0.981 379 S CB -0.114 63.215 63.200 0.214 0.000 0.818 379 S HN 0.285 nan 8.310 nan 0.000 0.472 380 I N 1.002 121.629 120.570 0.095 0.000 2.315 380 I HA -0.124 4.062 4.170 0.026 0.000 0.248 380 I C 2.093 178.221 176.117 0.018 0.000 1.117 380 I CA 0.733 62.074 61.300 0.067 0.000 1.404 380 I CB -0.315 37.718 38.000 0.054 0.000 1.071 380 I HN 0.149 nan 8.210 nan 0.000 0.419 381 V N 0.992 120.893 119.914 -0.023 0.000 2.270 381 V HA -0.253 3.883 4.120 0.026 0.000 0.245 381 V C 2.350 178.351 176.094 -0.156 0.000 1.043 381 V CA 1.515 63.775 62.300 -0.066 0.000 1.014 381 V CB -0.363 31.421 31.823 -0.065 0.000 0.645 381 V HN 0.245 nan 8.190 nan 0.000 0.447 382 I N -1.082 119.308 120.570 -0.299 0.000 2.113 382 I HA -0.199 3.987 4.170 0.026 0.000 0.238 382 I C 2.052 177.782 176.117 -0.645 0.000 1.070 382 I CA 1.930 62.839 61.300 -0.652 0.000 1.332 382 I CB -0.961 36.206 38.000 -1.387 0.000 1.044 382 I HN 0.460 nan 8.210 nan 0.000 0.402 383 W N 0.385 121.569 121.300 -0.193 0.000 3.005 383 W HA 0.384 5.060 4.660 0.026 0.000 0.374 383 W C 1.219 177.663 176.519 -0.125 0.000 1.076 383 W CA 0.382 57.567 57.345 -0.267 0.000 1.794 383 W CB -0.371 28.808 29.460 -0.469 0.000 1.113 383 W HN 0.387 nan 8.180 nan 0.000 0.584 384 G N 2.757 111.617 108.800 0.101 0.000 2.341 384 G HA2 -0.333 3.642 3.960 0.026 0.000 0.292 384 G HA3 -0.333 3.642 3.960 0.026 0.000 0.292 384 G C 0.070 175.033 174.900 0.106 0.000 1.021 384 G CA 1.370 46.523 45.100 0.087 0.000 0.905 384 G HN 0.312 nan 8.290 nan 0.000 0.508 385 K N -1.034 119.439 120.400 0.120 0.000 2.587 385 K HA 0.532 4.868 4.320 0.026 0.000 0.276 385 K C -0.860 175.768 176.600 0.046 0.000 0.956 385 K CA -0.579 55.755 56.287 0.078 0.000 0.857 385 K CB 0.954 33.495 32.500 0.069 0.000 1.431 385 K HN 0.024 nan 8.250 nan 0.000 0.420 386 T N 4.198 118.758 114.554 0.010 0.000 2.795 386 T HA 0.408 4.774 4.350 0.026 0.000 0.282 386 T C -2.409 172.205 174.700 -0.143 0.000 0.980 386 T CA -1.171 60.915 62.100 -0.024 0.000 1.012 386 T CB 1.321 70.213 68.868 0.041 0.000 0.936 386 T HN 0.437 nan 8.240 nan 0.000 0.457 387 P HA 0.264 nan 4.420 nan 0.000 0.274 387 P C -0.822 176.153 177.300 -0.541 0.000 1.246 387 P CA -0.703 62.090 63.100 -0.511 0.000 0.795 387 P CB 0.948 32.206 31.700 -0.737 0.000 1.006 388 K N 1.298 121.426 120.400 -0.453 0.000 2.227 388 K HA 0.356 4.692 4.320 0.026 0.000 0.280 388 K C -0.229 176.140 176.600 -0.384 0.000 1.041 388 K CA -0.284 55.835 56.287 -0.280 0.000 0.905 388 K CB 0.324 32.717 32.500 -0.178 0.000 1.068 388 K HN 0.332 nan 8.250 nan 0.000 0.470 389 F N 1.849 121.742 119.950 -0.096 0.000 2.375 389 F HA 0.252 4.793 4.527 0.024 0.000 0.333 389 F C 0.698 176.503 175.800 0.009 0.000 1.104 389 F CA -0.381 57.569 58.000 -0.083 0.000 1.149 389 F CB 0.996 39.920 39.000 -0.128 0.000 1.190 389 F HN 0.172 nan 8.300 nan 0.000 0.533 390 K N 4.352 124.856 120.400 0.174 0.000 2.572 390 K HA 0.485 4.821 4.320 0.026 0.000 0.244 390 K C -1.373 175.309 176.600 0.137 0.000 0.965 390 K CA -0.315 56.056 56.287 0.139 0.000 0.943 390 K CB 1.204 33.737 32.500 0.055 0.000 1.154 390 K HN 0.475 nan 8.250 nan 0.000 0.447 391 L N 3.927 125.262 121.223 0.187 0.000 2.325 391 L HA 0.463 4.819 4.340 0.026 0.000 0.278 391 L C -1.883 175.056 176.870 0.114 0.000 1.023 391 L CA -2.192 52.682 54.840 0.057 0.000 0.811 391 L CB 1.512 43.422 42.059 -0.247 0.000 1.249 391 L HN 0.359 nan 8.230 nan 0.000 0.431 392 P HA 0.189 nan 4.420 nan 0.000 0.218 392 P C -0.613 176.858 177.300 0.285 0.000 1.793 392 P CA 0.413 63.587 63.100 0.123 0.000 0.941 392 P CB 0.234 32.000 31.700 0.111 0.000 1.919 393 I N -0.169 120.695 120.570 0.489 0.000 2.644 393 I HA 0.196 4.382 4.170 0.026 0.000 0.291 393 I C -0.562 175.836 176.117 0.469 0.000 1.180 393 I CA -0.865 60.678 61.300 0.405 0.000 1.040 393 I CB 2.548 40.611 38.000 0.106 0.000 1.255 393 I HN -0.185 nan 8.210 nan 0.000 0.422 394 Q N 5.972 125.806 119.800 0.057 0.000 2.315 394 Q HA 0.061 4.417 4.340 0.026 0.000 0.289 394 Q C 0.715 176.777 176.000 0.104 0.000 1.044 394 Q CA 0.122 55.744 55.803 -0.303 0.000 0.920 394 Q CB 0.969 29.561 28.738 -0.243 0.000 1.214 394 Q HN 0.543 nan 8.270 nan 0.000 0.392 395 K N 2.485 122.921 120.400 0.059 0.000 2.211 395 K HA -0.192 4.144 4.320 0.026 0.000 0.204 395 K C 1.412 178.185 176.600 0.288 0.000 1.047 395 K CA 1.296 57.737 56.287 0.258 0.000 0.935 395 K CB 0.314 32.827 32.500 0.021 0.000 0.728 395 K HN 0.467 nan 8.250 nan 0.000 0.452 396 E N -0.302 119.972 120.200 0.124 0.000 2.107 396 E HA -0.053 4.313 4.350 0.026 0.000 0.191 396 E C 1.934 178.612 176.600 0.130 0.000 0.982 396 E CA 1.070 57.527 56.400 0.095 0.000 0.809 396 E CB -0.243 29.466 29.700 0.017 0.000 0.756 396 E HN 0.160 nan 8.360 nan 0.000 0.459 397 T N 0.490 115.132 114.554 0.146 0.000 2.708 397 T HA -0.180 4.186 4.350 0.026 0.000 0.266 397 T C 1.329 176.199 174.700 0.284 0.000 1.037 397 T CA 1.264 63.457 62.100 0.154 0.000 1.146 397 T CB -0.395 68.538 68.868 0.109 0.000 0.865 397 T HN 0.426 nan 8.240 nan 0.000 0.435 398 W N 1.882 123.308 121.300 0.210 0.000 2.329 398 W HA -0.213 4.461 4.660 0.024 0.000 0.324 398 W C 2.255 179.030 176.519 0.425 0.000 1.222 398 W CA 1.677 59.221 57.345 0.332 0.000 1.270 398 W CB -0.341 29.384 29.460 0.442 0.000 1.167 398 W HN 0.237 nan 8.180 nan 0.000 0.467 399 E N -0.008 120.330 120.200 0.230 0.000 2.171 399 E HA -0.212 4.154 4.350 0.026 0.000 0.197 399 E C 2.007 178.471 176.600 -0.226 0.000 0.997 399 E CA 2.570 58.918 56.400 -0.087 0.000 0.810 399 E CB -0.438 29.278 29.700 0.027 0.000 0.738 399 E HN 0.087 nan 8.360 nan 0.000 0.467 400 T N -0.833 113.691 114.554 -0.050 0.000 2.985 400 T HA -0.055 4.311 4.350 0.026 0.000 0.266 400 T C 0.867 175.549 174.700 -0.030 0.000 1.076 400 T CA 0.872 62.938 62.100 -0.057 0.000 1.135 400 T CB -0.231 68.645 68.868 0.013 0.000 0.890 400 T HN 0.386 nan 8.240 nan 0.000 0.480 401 W N 0.731 121.926 121.300 -0.175 0.000 2.558 401 W HA 0.070 4.748 4.660 0.031 0.000 0.317 401 W C 2.056 178.452 176.519 -0.205 0.000 1.139 401 W CA 0.537 57.786 57.345 -0.160 0.000 1.408 401 W CB -0.881 28.506 29.460 -0.123 0.000 1.184 401 W HN 0.323 nan 8.180 nan 0.000 0.481 402 W N 1.780 122.779 121.300 -0.502 0.000 2.308 402 W HA -0.260 4.414 4.660 0.024 0.000 0.301 402 W C 2.223 178.446 176.519 -0.493 0.000 1.220 402 W CA 3.096 59.990 57.345 -0.752 0.000 1.240 402 W CB -1.438 27.385 29.460 -1.062 0.000 1.142 402 W HN -0.031 nan 8.180 nan 0.000 0.521 403 T N 0.534 114.476 114.554 -1.019 0.000 2.653 403 T HA -0.283 4.082 4.350 0.026 0.000 0.268 403 T C 0.795 175.186 174.700 -0.515 0.000 1.035 403 T CA 2.229 63.732 62.100 -0.995 0.000 1.154 403 T CB -0.257 68.172 68.868 -0.732 0.000 0.862 403 T HN 0.172 nan 8.240 nan 0.000 0.441 404 E N -0.224 119.750 120.200 -0.377 0.000 2.736 404 E HA 0.283 4.649 4.350 0.026 0.000 0.208 404 E C -1.280 175.196 176.600 -0.207 0.000 0.996 404 E CA -0.321 55.937 56.400 -0.237 0.000 1.104 404 E CB 0.254 29.861 29.700 -0.156 0.000 1.111 404 E HN 0.484 nan 8.360 nan 0.000 0.455 405 Y N 0.630 120.627 120.300 -0.506 0.000 2.323 405 Y HA 0.100 4.668 4.550 0.029 0.000 0.331 405 Y C 0.972 176.650 175.900 -0.370 0.000 1.092 405 Y CA -1.360 56.385 58.100 -0.592 0.000 1.150 405 Y CB 0.527 38.247 38.460 -1.233 0.000 1.200 405 Y HN 0.252 nan 8.280 nan 0.000 0.472 406 W N 3.908 124.759 121.300 -0.748 0.000 2.468 406 W HA -0.071 4.604 4.660 0.026 0.000 0.262 406 W C -0.468 175.786 176.519 -0.442 0.000 1.241 406 W CA 0.362 57.400 57.345 -0.513 0.000 1.232 406 W CB -0.359 28.826 29.460 -0.459 0.000 1.124 406 W HN 0.564 nan 8.180 nan 0.000 0.597 407 Q N 1.139 119.988 119.800 -1.585 0.000 2.235 407 Q HA 0.539 4.895 4.340 0.026 0.000 0.256 407 Q C -0.266 175.495 176.000 -0.400 0.000 0.951 407 Q CA -0.501 54.628 55.803 -1.122 0.000 0.890 407 Q CB 1.981 29.838 28.738 -1.468 0.000 1.279 407 Q HN 0.031 nan 8.270 nan 0.000 0.444 408 A N 2.242 124.925 122.820 -0.228 0.000 2.477 408 A HA 0.429 4.765 4.320 0.026 0.000 0.246 408 A C -0.173 177.405 177.584 -0.010 0.000 1.078 408 A CA 0.367 52.358 52.037 -0.077 0.000 0.770 408 A CB 0.707 19.673 19.000 -0.056 0.000 1.011 408 A HN 0.645 nan 8.150 nan 0.000 0.494 409 T N 1.172 115.763 114.554 0.062 0.000 2.889 409 T HA 0.561 4.927 4.350 0.026 0.000 0.315 409 T C -2.026 172.828 174.700 0.256 0.000 1.291 409 T CA -0.252 61.958 62.100 0.182 0.000 1.028 409 T CB 0.821 69.877 68.868 0.313 0.000 1.235 409 T HN 1.179 nan 8.240 nan 0.000 0.491 410 W N 3.779 125.114 121.300 0.058 0.000 3.275 410 W HA 0.717 5.395 4.660 0.029 0.000 0.306 410 W C -2.566 173.861 176.519 -0.154 0.000 1.259 410 W CA -0.929 56.405 57.345 -0.019 0.000 1.194 410 W CB 0.991 30.386 29.460 -0.109 0.000 1.375 410 W HN 0.685 nan 8.180 nan 0.000 0.564 411 I N 5.417 125.393 120.570 -0.990 0.000 2.499 411 I HA 0.316 4.502 4.170 0.026 0.000 0.288 411 I C -1.973 173.174 176.117 -1.616 0.000 1.048 411 I CA -2.095 58.445 61.300 -1.267 0.000 1.062 411 I CB 2.028 39.148 38.000 -1.465 0.000 1.238 411 I HN 0.082 nan 8.210 nan 0.000 0.426 412 P HA -0.044 nan 4.420 nan 0.000 0.274 412 P C -0.303 176.790 177.300 -0.344 0.000 1.264 412 P CA -0.412 62.070 63.100 -1.029 0.000 0.795 412 P CB 0.399 31.841 31.700 -0.429 0.000 1.064 413 E N 1.300 121.454 120.200 -0.077 0.000 2.752 413 E HA -0.076 4.290 4.350 0.026 0.000 0.241 413 E C -0.777 175.919 176.600 0.161 0.000 1.016 413 E CA 0.383 56.809 56.400 0.045 0.000 0.952 413 E CB -0.047 29.677 29.700 0.040 0.000 0.921 413 E HN 0.348 nan 8.360 nan 0.000 0.515 414 W N 3.770 125.009 121.300 -0.102 0.000 3.017 414 W HA 0.668 5.340 4.660 0.020 0.000 0.341 414 W C -1.088 175.413 176.519 -0.031 0.000 1.180 414 W CA -1.112 56.198 57.345 -0.059 0.000 1.097 414 W CB 0.556 29.922 29.460 -0.157 0.000 1.468 414 W HN 0.470 nan 8.180 nan 0.000 0.584 415 E N 0.728 121.018 120.200 0.151 0.000 2.383 415 E HA 0.409 4.775 4.350 0.026 0.000 0.275 415 E C -1.966 174.778 176.600 0.240 0.000 0.918 415 E CA -0.733 55.644 56.400 -0.040 0.000 0.764 415 E CB 2.998 32.694 29.700 -0.007 0.000 1.252 415 E HN 0.263 nan 8.360 nan 0.000 0.449 416 F N 3.184 123.131 119.950 -0.004 0.000 2.406 416 F HA 0.509 5.043 4.527 0.013 0.000 0.327 416 F C -0.928 174.945 175.800 0.122 0.000 1.153 416 F CA -0.236 57.864 58.000 0.167 0.000 1.218 416 F CB 1.340 40.394 39.000 0.091 0.000 1.215 416 F HN 0.147 nan 8.300 nan 0.000 0.570 417 V N 6.134 125.414 119.914 -1.057 0.000 2.653 417 V HA 0.220 4.356 4.120 0.026 0.000 0.298 417 V C -0.909 174.504 176.094 -1.135 0.000 1.097 417 V CA -0.852 60.975 62.300 -0.787 0.000 0.908 417 V CB 1.375 33.035 31.823 -0.271 0.000 1.024 417 V HN 0.841 nan 8.190 nan 0.000 0.435 418 N N 4.136 122.307 118.700 -0.881 0.000 3.103 418 N HA 0.131 4.886 4.740 0.026 0.000 0.305 418 N C -0.125 175.302 175.510 -0.138 0.000 1.232 418 N CA 0.113 52.938 53.050 -0.375 0.000 1.190 418 N CB 0.160 38.652 38.487 0.008 0.000 1.461 418 N HN 0.714 nan 8.380 nan 0.000 0.538 419 T N 2.741 117.216 114.554 -0.131 0.000 3.336 419 T HA 0.289 4.655 4.350 0.026 0.000 0.384 419 T C -2.337 172.366 174.700 0.005 0.000 1.704 419 T CA -1.117 60.959 62.100 -0.041 0.000 1.334 419 T CB 1.025 69.874 68.868 -0.032 0.000 1.131 419 T HN 0.257 nan 8.240 nan 0.000 0.684 420 P HA 0.046 nan 4.420 nan 0.000 0.269 420 P C -2.139 175.180 177.300 0.032 0.000 1.200 420 P CA -0.760 62.365 63.100 0.042 0.000 0.779 420 P CB -0.076 31.649 31.700 0.042 0.000 0.841 421 P HA 0.176 nan 4.420 nan 0.000 0.279 421 P C -0.641 176.696 177.300 0.061 0.000 1.239 421 P CA 0.025 63.151 63.100 0.044 0.000 0.789 421 P CB 0.726 32.453 31.700 0.045 0.000 0.933 422 L N 2.071 123.336 121.223 0.070 0.000 2.456 422 L HA 0.354 4.710 4.340 0.026 0.000 0.257 422 L C 0.845 177.756 176.870 0.068 0.000 1.162 422 L CA -1.262 53.643 54.840 0.108 0.000 0.808 422 L CB 0.948 43.103 42.059 0.160 0.000 1.136 422 L HN 0.241 nan 8.230 nan 0.000 0.466 423 V N -0.018 119.958 119.914 0.103 0.000 2.432 423 V HA 0.519 4.655 4.120 0.026 0.000 0.275 423 V C -0.246 175.837 176.094 -0.018 0.000 1.043 423 V CA -0.546 61.801 62.300 0.078 0.000 0.925 423 V CB 0.786 32.706 31.823 0.161 0.000 0.985 423 V HN 0.925 nan 8.190 nan 0.000 0.466 424 K N 4.425 124.736 120.400 -0.149 0.000 2.399 424 K HA 0.774 5.110 4.320 0.026 0.000 0.260 424 K C -1.348 175.087 176.600 -0.275 0.000 1.049 424 K CA -1.214 54.937 56.287 -0.228 0.000 0.890 424 K CB 2.047 34.335 32.500 -0.353 0.000 1.430 424 K HN 0.562 nan 8.250 nan 0.000 0.459 425 L N 1.667 122.764 121.223 -0.210 0.000 2.265 425 L HA 0.285 4.641 4.340 0.026 0.000 0.288 425 L C 0.134 176.898 176.870 -0.177 0.000 1.058 425 L CA -0.697 54.069 54.840 -0.123 0.000 0.809 425 L CB 0.476 42.506 42.059 -0.049 0.000 1.179 425 L HN 0.696 nan 8.230 nan 0.000 0.429 426 W N 2.838 124.149 121.300 0.017 0.000 2.519 426 W HA -0.037 4.638 4.660 0.025 0.000 0.266 426 W C 0.270 176.927 176.519 0.230 0.000 1.253 426 W CA 0.281 57.702 57.345 0.127 0.000 1.274 426 W CB -0.089 29.489 29.460 0.196 0.000 1.114 426 W HN 0.521 nan 8.180 nan 0.000 0.596 427 Y N -3.223 117.214 120.300 0.229 0.000 2.713 427 Y HA 0.594 5.159 4.550 0.024 0.000 0.335 427 Y C -1.245 174.740 175.900 0.140 0.000 1.222 427 Y CA -2.317 55.880 58.100 0.162 0.000 1.061 427 Y CB 0.507 39.066 38.460 0.165 0.000 1.314 427 Y HN -0.178 nan 8.280 nan 0.000 0.453 428 Q N 2.136 122.066 119.800 0.217 0.000 2.275 428 Q HA 0.500 4.856 4.340 0.026 0.000 0.258 428 Q C -1.529 174.601 176.000 0.216 0.000 0.960 428 Q CA -0.713 55.162 55.803 0.120 0.000 0.801 428 Q CB 2.706 31.489 28.738 0.076 0.000 1.302 428 Q HN 0.716 nan 8.270 nan 0.000 0.433 429 L N 2.119 123.477 121.223 0.225 0.000 2.461 429 L HA 0.134 4.489 4.340 0.026 0.000 0.272 429 L C 0.733 177.715 176.870 0.186 0.000 1.197 429 L CA -0.196 54.770 54.840 0.210 0.000 0.836 429 L CB 0.197 42.358 42.059 0.169 0.000 1.105 429 L HN 0.441 nan 8.230 nan 0.000 0.477 430 E N 2.162 122.500 120.200 0.230 0.000 2.404 430 E HA 0.029 4.395 4.350 0.026 0.000 0.261 430 E C 0.315 177.093 176.600 0.297 0.000 1.074 430 E CA 0.029 56.568 56.400 0.232 0.000 0.917 430 E CB 0.715 30.552 29.700 0.228 0.000 0.965 430 E HN 0.407 nan 8.360 nan 0.000 0.433 431 K N 0.892 121.399 120.400 0.178 0.000 2.444 431 K HA 0.068 4.403 4.320 0.026 0.000 0.193 431 K C 0.103 176.784 176.600 0.136 0.000 1.024 431 K CA 0.396 56.786 56.287 0.172 0.000 1.077 431 K CB 0.520 33.069 32.500 0.081 0.000 0.833 431 K HN 0.317 nan 8.250 nan 0.000 0.517 432 E N -0.064 120.107 120.200 -0.048 0.000 2.413 432 E HA 0.311 4.677 4.350 0.026 0.000 0.277 432 E C -2.873 173.168 176.600 -0.931 0.000 0.958 432 E CA -2.428 53.732 56.400 -0.401 0.000 0.779 432 E CB 1.626 31.207 29.700 -0.199 0.000 1.278 432 E HN -0.241 nan 8.360 nan 0.000 0.456 433 P HA 0.166 nan 4.420 nan 0.000 0.269 433 P C -0.325 176.771 177.300 -0.340 0.000 1.215 433 P CA 0.107 62.691 63.100 -0.860 0.000 0.780 433 P CB 0.408 31.834 31.700 -0.457 0.000 0.898 434 I N 1.594 122.073 120.570 -0.151 0.000 2.315 434 I HA 0.138 4.324 4.170 0.026 0.000 0.291 434 I C -0.041 176.054 176.117 -0.036 0.000 1.006 434 I CA -0.906 60.358 61.300 -0.059 0.000 1.265 434 I CB 0.952 38.956 38.000 0.007 0.000 1.387 434 I HN -0.014 nan 8.210 nan 0.000 0.475 435 V N 6.309 126.201 119.914 -0.037 0.000 2.521 435 V HA 0.314 4.450 4.120 0.026 0.000 0.286 435 V C 1.255 177.347 176.094 -0.003 0.000 1.034 435 V CA 0.831 63.118 62.300 -0.021 0.000 1.045 435 V CB 0.308 32.117 31.823 -0.023 0.000 0.974 435 V HN 1.171 nan 8.190 nan 0.000 0.480 436 G N 3.615 112.418 108.800 0.005 0.000 2.217 436 G HA2 -0.106 3.870 3.960 0.026 0.000 0.246 436 G HA3 -0.106 3.870 3.960 0.026 0.000 0.246 436 G C 0.358 175.272 174.900 0.023 0.000 0.990 436 G CA 0.139 45.246 45.100 0.012 0.000 0.627 436 G HN 1.477 nan 8.290 nan 0.000 0.522 437 A N 0.269 123.107 122.820 0.030 0.000 2.306 437 A HA 0.720 5.056 4.320 0.026 0.000 0.314 437 A C 0.366 177.993 177.584 0.071 0.000 1.164 437 A CA 0.456 52.523 52.037 0.050 0.000 0.822 437 A CB 0.692 19.723 19.000 0.051 0.000 1.130 437 A HN 0.629 nan 8.150 nan 0.000 0.496 438 E N 0.625 120.883 120.200 0.097 0.000 2.459 438 E HA 0.150 4.516 4.350 0.026 0.000 0.264 438 E C -0.655 176.051 176.600 0.176 0.000 1.055 438 E CA 0.523 56.992 56.400 0.115 0.000 0.957 438 E CB 0.393 30.183 29.700 0.149 0.000 0.952 438 E HN 0.516 nan 8.360 nan 0.000 0.448 439 T N 4.589 119.219 114.554 0.127 0.000 2.842 439 T HA 0.298 4.664 4.350 0.026 0.000 0.308 439 T C -1.072 173.715 174.700 0.145 0.000 1.041 439 T CA -0.440 61.748 62.100 0.146 0.000 0.964 439 T CB -0.039 68.897 68.868 0.114 0.000 0.972 439 T HN 0.223 nan 8.240 nan 0.000 0.460 440 F N 2.838 122.750 119.950 -0.063 0.000 2.424 440 F HA 0.387 4.931 4.527 0.028 0.000 0.356 440 F C 0.032 175.806 175.800 -0.044 0.000 1.110 440 F CA -1.149 56.830 58.000 -0.036 0.000 1.161 440 F CB 0.505 39.417 39.000 -0.147 0.000 1.115 440 F HN 0.500 nan 8.300 nan 0.000 0.507 441 Y N 3.338 123.729 120.300 0.151 0.000 2.504 441 Y HA 0.445 5.011 4.550 0.027 0.000 0.339 441 Y C 0.086 176.088 175.900 0.170 0.000 0.974 441 Y CA -1.028 57.143 58.100 0.119 0.000 1.232 441 Y CB 0.884 39.378 38.460 0.056 0.000 1.108 441 Y HN 0.375 nan 8.280 nan 0.000 0.509 442 V N 0.246 120.302 119.914 0.238 0.000 2.532 442 V HA 0.768 4.904 4.120 0.026 0.000 0.295 442 V C -0.820 175.362 176.094 0.147 0.000 1.041 442 V CA -0.450 61.987 62.300 0.228 0.000 0.926 442 V CB 2.012 33.960 31.823 0.208 0.000 0.992 442 V HN 0.579 nan 8.190 nan 0.000 0.457 443 D N 1.777 122.252 120.400 0.125 0.000 2.661 443 D HA 0.799 5.455 4.640 0.026 0.000 0.228 443 D C -0.421 175.915 176.300 0.060 0.000 1.210 443 D CA 0.320 54.367 54.000 0.079 0.000 0.826 443 D CB 2.344 43.183 40.800 0.064 0.000 1.542 443 D HN 1.168 nan 8.370 nan 0.000 0.447 444 G N -0.053 108.775 108.800 0.045 0.000 2.719 444 G HA2 0.801 4.776 3.960 0.026 0.000 0.298 444 G HA3 0.801 4.776 3.960 0.026 0.000 0.298 444 G C -1.615 173.298 174.900 0.023 0.000 1.411 444 G CA -0.227 44.892 45.100 0.032 0.000 0.991 444 G HN 0.604 nan 8.290 nan 0.000 0.509 445 A N -0.098 122.731 122.820 0.016 0.000 2.604 445 A HA 1.082 5.418 4.320 0.026 0.000 0.295 445 A C -0.609 176.980 177.584 0.008 0.000 1.067 445 A CA 0.015 52.060 52.037 0.014 0.000 0.683 445 A CB 1.523 20.535 19.000 0.021 0.000 1.281 445 A HN 2.573 nan 8.150 nan 0.000 0.407 446 A N 0.992 123.816 122.820 0.006 0.000 2.599 446 A HA 0.659 4.994 4.320 0.026 0.000 0.294 446 A C -1.076 176.509 177.584 0.003 0.000 1.055 446 A CA -0.621 51.417 52.037 0.002 0.000 0.683 446 A CB 0.895 19.892 19.000 -0.003 0.000 1.278 446 A HN 0.932 nan 8.150 nan 0.000 0.412 447 N N 1.383 120.085 118.700 0.003 0.000 2.406 447 N HA -0.012 4.744 4.740 0.026 0.000 0.274 447 N C 1.256 176.766 175.510 0.001 0.000 1.249 447 N CA -0.263 52.789 53.050 0.003 0.000 0.951 447 N CB 0.649 39.138 38.487 0.003 0.000 1.241 447 N HN 0.693 nan 8.380 nan 0.000 0.485 448 R N 3.100 123.601 120.500 0.002 0.000 2.341 448 R HA -0.078 4.278 4.340 0.026 0.000 0.213 448 R C 0.451 176.751 176.300 -0.000 0.000 1.082 448 R CA 1.025 57.124 56.100 -0.001 0.000 1.017 448 R CB -0.165 30.136 30.300 0.001 0.000 0.860 448 R HN 0.598 nan 8.270 nan 0.000 0.473 449 E N 0.709 120.910 120.200 0.002 0.000 2.132 449 E HA -0.038 4.328 4.350 0.026 0.000 0.193 449 E C 1.588 178.189 176.600 0.000 0.000 0.951 449 E CA 1.344 57.745 56.400 0.002 0.000 0.843 449 E CB 0.162 29.864 29.700 0.003 0.000 0.807 449 E HN 0.541 nan 8.360 nan 0.000 0.467 450 T N -1.106 113.448 114.554 0.000 0.000 3.067 450 T HA 0.038 4.404 4.350 0.026 0.000 0.261 450 T C 0.981 175.680 174.700 -0.002 0.000 1.110 450 T CA 0.540 62.639 62.100 -0.001 0.000 1.113 450 T CB -0.063 68.805 68.868 -0.000 0.000 0.917 450 T HN 0.010 nan 8.240 nan 0.000 0.499 451 K N -0.172 120.226 120.400 -0.003 0.000 3.160 451 K HA -0.129 4.207 4.320 0.026 0.000 0.280 451 K C 0.123 176.720 176.600 -0.006 0.000 1.154 451 K CA 0.451 56.734 56.287 -0.006 0.000 0.822 451 K CB -1.826 30.670 32.500 -0.007 0.000 1.239 451 K HN 0.480 nan 8.250 nan 0.000 0.489 452 L N -1.521 119.700 121.223 -0.004 0.000 2.644 452 L HA 0.607 4.963 4.340 0.026 0.000 0.187 452 L C 1.391 178.259 176.870 -0.004 0.000 1.767 452 L CA 0.398 55.236 54.840 -0.004 0.000 3.065 452 L CB -0.014 42.044 42.059 -0.003 0.000 2.923 452 L HN 0.346 nan 8.230 nan 0.000 0.799 453 G N -0.115 108.683 108.800 -0.002 0.000 2.698 453 G HA2 -0.065 3.911 3.960 0.026 0.000 0.225 453 G HA3 -0.065 3.911 3.960 0.026 0.000 0.225 453 G C -1.325 173.574 174.900 -0.002 0.000 1.345 453 G CA -0.075 45.024 45.100 -0.001 0.000 0.871 453 G HN 0.715 nan 8.290 nan 0.000 0.540 454 K N -1.527 118.872 120.400 -0.001 0.000 2.617 454 K HA 0.856 5.192 4.320 0.026 0.000 0.293 454 K C -0.679 175.923 176.600 0.003 0.000 1.034 454 K CA -0.588 55.698 56.287 -0.002 0.000 0.884 454 K CB 1.500 33.995 32.500 -0.008 0.000 1.541 454 K HN 2.356 nan 8.250 nan 0.000 0.409 455 A N -0.164 122.659 122.820 0.004 0.000 2.574 455 A HA 0.891 5.227 4.320 0.026 0.000 0.297 455 A C -0.812 176.770 177.584 -0.003 0.000 1.062 455 A CA -0.074 51.972 52.037 0.016 0.000 0.686 455 A CB 1.990 21.011 19.000 0.036 0.000 1.285 455 A HN 1.088 nan 8.150 nan 0.000 0.403 456 G N -0.644 108.158 108.800 0.003 0.000 2.561 456 G HA2 0.754 4.729 3.960 0.026 0.000 0.310 456 G HA3 0.754 4.729 3.960 0.026 0.000 0.310 456 G C -1.431 173.492 174.900 0.038 0.000 1.292 456 G CA 0.283 45.334 45.100 -0.081 0.000 0.811 456 G HN 2.045 nan 8.290 nan 0.000 0.482 457 Y N -2.690 117.674 120.300 0.106 0.000 2.689 457 Y HA 0.853 5.419 4.550 0.027 0.000 0.333 457 Y C -1.364 174.577 175.900 0.068 0.000 1.190 457 Y CA -1.997 56.186 58.100 0.139 0.000 1.063 457 Y CB 1.595 40.221 38.460 0.277 0.000 1.294 457 Y HN 1.081 nan 8.280 nan 0.000 0.466 458 V N 1.716 121.881 119.914 0.418 0.000 2.789 458 V HA 0.631 4.767 4.120 0.026 0.000 0.300 458 V C -0.755 175.394 176.094 0.091 0.000 1.184 458 V CA 0.330 62.754 62.300 0.206 0.000 0.930 458 V CB 1.774 33.638 31.823 0.069 0.000 1.041 458 V HN 1.411 nan 8.190 nan 0.000 0.430 459 T N 2.547 117.039 114.554 -0.102 0.000 2.937 459 T HA 0.371 4.737 4.350 0.026 0.000 0.283 459 T C 1.196 175.844 174.700 -0.087 0.000 1.012 459 T CA -0.026 61.955 62.100 -0.199 0.000 0.997 459 T CB 1.416 69.897 68.868 -0.645 0.000 1.136 459 T HN 0.812 nan 8.240 nan 0.000 0.551 460 N N 0.966 119.649 118.700 -0.029 0.000 2.309 460 N HA -0.136 4.620 4.740 0.026 0.000 0.182 460 N C 1.385 176.868 175.510 -0.045 0.000 1.018 460 N CA 0.678 53.719 53.050 -0.015 0.000 0.876 460 N CB -0.344 38.169 38.487 0.043 0.000 0.972 460 N HN 0.638 nan 8.380 nan 0.000 0.434 461 R N -0.306 120.150 120.500 -0.073 0.000 2.323 461 R HA 0.106 4.461 4.340 0.026 0.000 0.198 461 R C 0.991 177.255 176.300 -0.060 0.000 0.988 461 R CA 0.572 56.635 56.100 -0.062 0.000 1.041 461 R CB 0.033 30.292 30.300 -0.068 0.000 0.926 461 R HN 0.516 nan 8.270 nan 0.000 0.476 462 G N 1.444 110.203 108.800 -0.070 0.000 2.254 462 G HA2 -0.327 3.649 3.960 0.026 0.000 0.225 462 G HA3 -0.327 3.649 3.960 0.026 0.000 0.225 462 G C 0.259 175.137 174.900 -0.038 0.000 1.003 462 G CA -0.051 45.020 45.100 -0.048 0.000 0.622 462 G HN 0.372 nan 8.290 nan 0.000 0.507 463 R N 1.686 122.150 120.500 -0.060 0.000 2.570 463 R HA 0.470 4.826 4.340 0.026 0.000 0.277 463 R C 0.617 176.981 176.300 0.106 0.000 1.039 463 R CA 1.100 57.200 56.100 0.000 0.000 1.065 463 R CB 0.120 30.381 30.300 -0.066 0.000 0.964 463 R HN 0.678 nan 8.270 nan 0.000 0.428 464 Q N 2.461 122.352 119.800 0.151 0.000 2.626 464 Q HA 0.548 4.904 4.340 0.026 0.000 0.300 464 Q C -1.574 174.353 176.000 -0.122 0.000 0.988 464 Q CA -1.326 54.517 55.803 0.066 0.000 0.761 464 Q CB 2.202 30.933 28.738 -0.011 0.000 1.494 464 Q HN 0.551 nan 8.270 nan 0.000 0.439 465 K N -0.115 120.048 120.400 -0.395 0.000 2.818 465 K HA 0.531 4.867 4.320 0.026 0.000 0.287 465 K C -2.235 174.149 176.600 -0.361 0.000 1.061 465 K CA -0.593 55.458 56.287 -0.394 0.000 0.858 465 K CB 2.204 34.394 32.500 -0.516 0.000 1.456 465 K HN 0.505 nan 8.250 nan 0.000 0.364 466 V N 1.969 121.761 119.914 -0.202 0.000 2.891 466 V HA 0.497 4.633 4.120 0.026 0.000 0.304 466 V C -1.270 174.777 176.094 -0.079 0.000 1.171 466 V CA -0.825 61.395 62.300 -0.132 0.000 0.943 466 V CB 2.077 33.847 31.823 -0.089 0.000 1.037 466 V HN 0.543 nan 8.190 nan 0.000 0.427 467 V N 2.496 122.379 119.914 -0.052 0.000 2.656 467 V HA 0.618 4.754 4.120 0.026 0.000 0.307 467 V C 0.047 176.134 176.094 -0.012 0.000 1.051 467 V CA -0.626 61.661 62.300 -0.022 0.000 0.893 467 V CB 2.565 34.387 31.823 -0.002 0.000 0.999 467 V HN 1.002 nan 8.190 nan 0.000 0.426 468 T N 3.269 117.818 114.554 -0.008 0.000 2.806 468 T HA 0.749 5.115 4.350 0.026 0.000 0.290 468 T C -0.568 174.131 174.700 -0.001 0.000 0.966 468 T CA -0.496 61.601 62.100 -0.005 0.000 1.060 468 T CB 0.839 69.703 68.868 -0.006 0.000 0.927 468 T HN 0.388 nan 8.240 nan 0.000 0.485 469 L N 3.905 125.128 121.223 -0.001 0.000 2.294 469 L HA 0.415 4.771 4.340 0.026 0.000 0.283 469 L C 0.871 177.739 176.870 -0.004 0.000 1.015 469 L CA -0.980 53.860 54.840 -0.001 0.000 0.831 469 L CB 1.502 43.560 42.059 -0.001 0.000 1.217 469 L HN 0.891 nan 8.230 nan 0.000 0.420 470 T N -1.319 113.233 114.554 -0.003 0.000 2.832 470 T HA 0.236 4.602 4.350 0.026 0.000 0.296 470 T C 0.161 174.857 174.700 -0.006 0.000 0.968 470 T CA -0.409 61.689 62.100 -0.004 0.000 1.107 470 T CB 1.016 69.882 68.868 -0.003 0.000 0.916 470 T HN 0.672 nan 8.240 nan 0.000 0.517 471 D N 0.868 121.264 120.400 -0.007 0.000 3.133 471 D HA -0.160 4.496 4.640 0.026 0.000 0.239 471 D C -0.190 176.102 176.300 -0.013 0.000 1.136 471 D CA 1.608 55.603 54.000 -0.009 0.000 0.898 471 D CB -0.978 39.817 40.800 -0.008 0.000 0.959 471 D HN 0.939 nan 8.370 nan 0.000 0.415 472 T N -0.542 114.003 114.554 -0.015 0.000 2.669 472 T HA 0.863 5.229 4.350 0.026 0.000 0.283 472 T C -0.221 174.465 174.700 -0.024 0.000 1.019 472 T CA 0.404 62.491 62.100 -0.021 0.000 1.039 472 T CB 1.491 70.348 68.868 -0.019 0.000 1.374 472 T HN 0.403 nan 8.240 nan 0.000 0.523 473 T N -1.540 112.994 114.554 -0.034 0.000 2.716 473 T HA 0.436 4.802 4.350 0.026 0.000 0.286 473 T C 0.923 175.596 174.700 -0.045 0.000 1.052 473 T CA -0.581 61.496 62.100 -0.038 0.000 1.024 473 T CB 1.020 69.858 68.868 -0.050 0.000 1.349 473 T HN 0.608 nan 8.240 nan 0.000 0.525 474 N N 0.171 118.842 118.700 -0.049 0.000 2.047 474 N HA -0.204 4.552 4.740 0.026 0.000 0.193 474 N C 2.109 177.567 175.510 -0.087 0.000 1.055 474 N CA 1.590 54.611 53.050 -0.048 0.000 0.847 474 N CB -0.154 38.312 38.487 -0.034 0.000 1.038 474 N HN 0.803 nan 8.380 nan 0.000 0.427 475 Q N 0.818 120.521 119.800 -0.161 0.000 2.181 475 Q HA -0.166 4.190 4.340 0.026 0.000 0.205 475 Q C 1.580 177.454 176.000 -0.210 0.000 0.980 475 Q CA 1.482 57.111 55.803 -0.289 0.000 0.862 475 Q CB -0.114 28.265 28.738 -0.598 0.000 0.905 475 Q HN 0.288 nan 8.270 nan 0.000 0.429 476 K N 0.454 120.765 120.400 -0.149 0.000 2.148 476 K HA -0.090 4.246 4.320 0.026 0.000 0.204 476 K C 2.322 178.888 176.600 -0.057 0.000 1.050 476 K CA 1.756 57.982 56.287 -0.102 0.000 0.942 476 K CB -0.110 32.342 32.500 -0.081 0.000 0.724 476 K HN 0.567 nan 8.250 nan 0.000 0.446 477 T N -0.685 113.844 114.554 -0.042 0.000 2.812 477 T HA -0.090 4.276 4.350 0.026 0.000 0.264 477 T C 1.725 176.428 174.700 0.006 0.000 1.042 477 T CA 0.824 62.918 62.100 -0.009 0.000 1.140 477 T CB -0.188 68.677 68.868 -0.005 0.000 0.870 477 T HN 0.223 nan 8.240 nan 0.000 0.445 478 E N 1.423 121.617 120.200 -0.009 0.000 2.023 478 E HA -0.080 4.286 4.350 0.026 0.000 0.196 478 E C 2.274 178.891 176.600 0.028 0.000 1.003 478 E CA 1.454 57.863 56.400 0.016 0.000 0.809 478 E CB -0.475 29.228 29.700 0.005 0.000 0.755 478 E HN 0.460 nan 8.360 nan 0.000 0.449 479 L N 0.606 121.825 121.223 -0.007 0.000 2.042 479 L HA -0.246 4.110 4.340 0.026 0.000 0.210 479 L C 2.751 179.656 176.870 0.059 0.000 1.076 479 L CA 1.170 56.016 54.840 0.010 0.000 0.749 479 L CB -0.389 41.643 42.059 -0.045 0.000 0.893 479 L HN 0.137 nan 8.230 nan 0.000 0.432 480 Q N 0.226 120.056 119.800 0.049 0.000 2.124 480 Q HA -0.159 4.197 4.340 0.026 0.000 0.202 480 Q C 2.182 178.283 176.000 0.169 0.000 0.977 480 Q CA 1.780 57.651 55.803 0.115 0.000 0.850 480 Q CB -0.179 28.599 28.738 0.066 0.000 0.901 480 Q HN 0.445 nan 8.270 nan 0.000 0.429 481 A N 0.472 123.364 122.820 0.120 0.000 1.851 481 A HA -0.207 4.129 4.320 0.026 0.000 0.216 481 A C 2.108 179.788 177.584 0.160 0.000 1.195 481 A CA 1.780 53.902 52.037 0.140 0.000 0.622 481 A CB -0.964 18.103 19.000 0.112 0.000 0.831 481 A HN 0.484 nan 8.150 nan 0.000 0.444 482 I N -1.979 118.663 120.570 0.119 0.000 2.264 482 I HA -0.291 3.895 4.170 0.026 0.000 0.248 482 I C 2.490 178.649 176.117 0.069 0.000 1.111 482 I CA 1.865 63.209 61.300 0.075 0.000 1.382 482 I CB -0.430 37.606 38.000 0.060 0.000 1.060 482 I HN 0.549 nan 8.210 nan 0.000 0.418 483 Y N 1.633 121.930 120.300 -0.006 0.000 2.145 483 Y HA -0.222 4.343 4.550 0.025 0.000 0.286 483 Y C 2.287 178.185 175.900 -0.004 0.000 1.145 483 Y CA 1.523 59.611 58.100 -0.020 0.000 1.148 483 Y CB -0.366 38.088 38.460 -0.011 0.000 0.981 483 Y HN 0.010 nan 8.280 nan 0.000 0.507 484 L N -0.481 120.743 121.223 0.001 0.000 2.012 484 L HA -0.260 4.096 4.340 0.026 0.000 0.210 484 L C 2.811 179.649 176.870 -0.053 0.000 1.073 484 L CA 1.295 56.140 54.840 0.008 0.000 0.748 484 L CB -1.183 41.033 42.059 0.261 0.000 0.891 484 L HN 0.308 nan 8.230 nan 0.000 0.431 485 A N 0.375 123.151 122.820 -0.072 0.000 1.873 485 A HA -0.235 4.101 4.320 0.026 0.000 0.218 485 A C 2.247 179.349 177.584 -0.803 0.000 1.193 485 A CA 1.896 53.557 52.037 -0.625 0.000 0.629 485 A CB -0.953 17.775 19.000 -0.453 0.000 0.826 485 A HN 0.383 nan 8.150 nan 0.000 0.447 486 L N -1.004 119.926 121.223 -0.489 0.000 2.079 486 L HA -0.271 4.085 4.340 0.026 0.000 0.210 486 L C 2.930 179.570 176.870 -0.383 0.000 1.081 486 L CA 1.675 56.270 54.840 -0.408 0.000 0.752 486 L CB -0.583 41.318 42.059 -0.263 0.000 0.896 486 L HN 0.515 nan 8.230 nan 0.000 0.433 487 Q N -0.290 119.253 119.800 -0.429 0.000 2.046 487 Q HA -0.174 4.182 4.340 0.026 0.000 0.200 487 Q C 1.427 177.305 176.000 -0.204 0.000 0.975 487 Q CA 1.395 56.991 55.803 -0.345 0.000 0.836 487 Q CB -0.008 28.469 28.738 -0.435 0.000 0.896 487 Q HN 0.487 nan 8.270 nan 0.000 0.428 488 D N 0.394 120.690 120.400 -0.173 0.000 2.355 488 D HA -0.016 4.640 4.640 0.026 0.000 0.218 488 D C 0.625 176.910 176.300 -0.025 0.000 1.004 488 D CA 0.315 54.293 54.000 -0.037 0.000 0.880 488 D CB 0.109 40.986 40.800 0.129 0.000 0.911 488 D HN 0.132 nan 8.370 nan 0.000 0.528 489 S N -0.661 114.910 115.700 -0.215 0.000 2.693 489 S HA 0.632 5.118 4.470 0.026 0.000 0.276 489 S C 0.866 175.423 174.600 -0.072 0.000 1.192 489 S CA -0.646 57.473 58.200 -0.136 0.000 0.994 489 S CB 1.871 64.755 63.200 -0.527 0.000 1.012 489 S HN 0.062 nan 8.310 nan 0.000 0.550 490 G N -0.433 108.363 108.800 -0.008 0.000 2.489 490 G HA2 0.367 4.343 3.960 0.026 0.000 0.271 490 G HA3 0.367 4.343 3.960 0.026 0.000 0.271 490 G C 0.614 175.499 174.900 -0.026 0.000 1.427 490 G CA -0.877 44.220 45.100 -0.005 0.000 1.057 490 G HN 0.721 nan 8.290 nan 0.000 0.532 491 L N -0.430 120.789 121.223 -0.007 0.000 2.551 491 L HA 0.145 4.501 4.340 0.026 0.000 0.228 491 L C 0.684 177.554 176.870 0.001 0.000 1.153 491 L CA 0.917 55.754 54.840 -0.005 0.000 0.851 491 L CB -0.353 41.711 42.059 0.007 0.000 0.959 491 L HN 0.420 nan 8.230 nan 0.000 0.451 492 E N -0.289 119.914 120.200 0.005 0.000 2.292 492 E HA 0.625 4.991 4.350 0.026 0.000 0.272 492 E C -1.311 175.299 176.600 0.018 0.000 0.881 492 E CA -0.470 55.941 56.400 0.018 0.000 0.754 492 E CB 2.970 32.687 29.700 0.028 0.000 1.201 492 E HN -0.171 nan 8.360 nan 0.000 0.425 493 V N 0.239 120.166 119.914 0.022 0.000 3.147 493 V HA 0.473 4.609 4.120 0.026 0.000 0.299 493 V C -1.011 175.125 176.094 0.069 0.000 1.302 493 V CA -1.271 61.044 62.300 0.025 0.000 1.015 493 V CB 2.228 33.989 31.823 -0.104 0.000 1.086 493 V HN 0.597 nan 8.190 nan 0.000 0.437 494 N N 1.977 120.741 118.700 0.107 0.000 2.342 494 N HA 0.764 5.520 4.740 0.026 0.000 0.293 494 N C -1.317 174.238 175.510 0.074 0.000 1.026 494 N CA -0.321 52.814 53.050 0.141 0.000 0.857 494 N CB 2.724 41.300 38.487 0.149 0.000 1.256 494 N HN 0.707 nan 8.380 nan 0.000 0.484 495 I N 1.560 122.135 120.570 0.010 0.000 2.478 495 I HA 0.283 4.469 4.170 0.026 0.000 0.287 495 I C -0.528 175.529 176.117 -0.100 0.000 1.042 495 I CA -0.973 60.301 61.300 -0.042 0.000 1.067 495 I CB 2.203 40.163 38.000 -0.067 0.000 1.233 495 I HN -0.015 nan 8.210 nan 0.000 0.431 496 V N 4.796 124.606 119.914 -0.173 0.000 2.370 496 V HA 0.506 4.642 4.120 0.026 0.000 0.279 496 V C 0.107 176.141 176.094 -0.101 0.000 1.029 496 V CA -0.180 61.986 62.300 -0.224 0.000 0.870 496 V CB 1.515 33.011 31.823 -0.546 0.000 0.984 496 V HN 0.809 nan 8.190 nan 0.000 0.451 497 T N 1.992 116.512 114.554 -0.058 0.000 2.903 497 T HA 0.351 4.716 4.350 0.026 0.000 0.299 497 T C 0.141 174.825 174.700 -0.026 0.000 1.093 497 T CA -0.442 61.664 62.100 0.010 0.000 1.002 497 T CB 1.774 70.689 68.868 0.078 0.000 1.127 497 T HN 0.849 nan 8.240 nan 0.000 0.488 498 D N 1.444 121.844 120.400 -0.001 0.000 2.369 498 D HA 0.095 4.751 4.640 0.026 0.000 0.211 498 D C 0.693 177.181 176.300 0.313 0.000 1.077 498 D CA -0.164 53.810 54.000 -0.043 0.000 0.842 498 D CB 0.116 40.862 40.800 -0.090 0.000 0.947 498 D HN 0.313 nan 8.370 nan 0.000 0.509 499 S N 0.424 116.302 115.700 0.296 0.000 2.498 499 S HA 0.011 4.496 4.470 0.026 0.000 0.281 499 S C 1.074 175.844 174.600 0.282 0.000 1.265 499 S CA -0.239 58.123 58.200 0.269 0.000 1.071 499 S CB 1.201 64.507 63.200 0.177 0.000 0.894 499 S HN -0.022 nan 8.310 nan 0.000 0.491 500 Q N 3.702 123.614 119.800 0.186 0.000 2.226 500 Q HA -0.036 4.319 4.340 0.026 0.000 0.204 500 Q C 0.896 176.862 176.000 -0.057 0.000 0.975 500 Q CA 1.777 57.552 55.803 -0.046 0.000 0.866 500 Q CB -0.250 28.468 28.738 -0.033 0.000 0.915 500 Q HN 0.922 nan 8.270 nan 0.000 0.440 501 Y N -0.375 119.886 120.300 -0.066 0.000 2.163 501 Y HA -0.181 4.385 4.550 0.026 0.000 0.288 501 Y C 2.225 178.082 175.900 -0.071 0.000 1.136 501 Y CA 1.164 59.219 58.100 -0.075 0.000 1.147 501 Y CB -0.644 37.782 38.460 -0.056 0.000 0.987 501 Y HN 0.158 nan 8.280 nan 0.000 0.509 502 A N -0.393 122.504 122.820 0.129 0.000 1.940 502 A HA -0.220 4.116 4.320 0.026 0.000 0.219 502 A C 2.184 179.771 177.584 0.005 0.000 1.176 502 A CA 1.679 53.761 52.037 0.074 0.000 0.631 502 A CB -1.157 17.906 19.000 0.105 0.000 0.814 502 A HN 0.430 nan 8.150 nan 0.000 0.446 503 L N 0.107 121.293 121.223 -0.061 0.000 2.129 503 L HA -0.117 4.238 4.340 0.026 0.000 0.212 503 L C 2.382 179.144 176.870 -0.179 0.000 1.087 503 L CA 2.099 56.829 54.840 -0.183 0.000 0.757 503 L CB -0.868 40.904 42.059 -0.478 0.000 0.896 503 L HN 0.340 nan 8.230 nan 0.000 0.434 504 G N -0.782 107.907 108.800 -0.184 0.000 2.408 504 G HA2 -0.212 3.764 3.960 0.026 0.000 0.217 504 G HA3 -0.212 3.764 3.960 0.026 0.000 0.217 504 G C 1.612 176.479 174.900 -0.056 0.000 1.150 504 G CA 0.875 45.864 45.100 -0.184 0.000 0.776 504 G HN 0.460 nan 8.290 nan 0.000 0.542 505 I N 0.494 121.059 120.570 -0.010 0.000 2.454 505 I HA -0.094 4.092 4.170 0.026 0.000 0.254 505 I C 2.471 178.654 176.117 0.110 0.000 1.156 505 I CA 0.575 61.924 61.300 0.081 0.000 1.433 505 I CB -0.079 37.970 38.000 0.081 0.000 1.082 505 I HN 0.174 nan 8.210 nan 0.000 0.432 506 I N 0.045 120.641 120.570 0.043 0.000 2.233 506 I HA -0.273 3.913 4.170 0.026 0.000 0.243 506 I C 2.617 178.767 176.117 0.054 0.000 1.093 506 I CA 1.256 62.581 61.300 0.041 0.000 1.380 506 I CB -0.306 37.685 38.000 -0.014 0.000 1.067 506 I HN 0.271 nan 8.210 nan 0.000 0.413 507 Q N 0.689 120.490 119.800 0.002 0.000 2.230 507 Q HA -0.129 4.227 4.340 0.026 0.000 0.202 507 Q C 1.900 178.010 176.000 0.182 0.000 0.963 507 Q CA 1.565 57.367 55.803 -0.002 0.000 0.866 507 Q CB 0.171 28.779 28.738 -0.216 0.000 0.931 507 Q HN 0.553 nan 8.270 nan 0.000 0.452 508 A N -0.695 122.275 122.820 0.249 0.000 2.074 508 A HA 0.100 4.436 4.320 0.026 0.000 0.200 508 A C 0.210 178.048 177.584 0.424 0.000 1.335 508 A CA 0.095 52.425 52.037 0.487 0.000 0.922 508 A CB 0.409 19.723 19.000 0.523 0.000 0.972 508 A HN 0.403 nan 8.150 nan 0.000 0.475 509 Q N 0.041 120.028 119.800 0.311 0.000 2.447 509 Q HA -0.122 4.234 4.340 0.026 0.000 0.348 509 Q C -2.229 173.932 176.000 0.269 0.000 1.421 509 Q CA 0.395 56.363 55.803 0.275 0.000 0.978 509 Q CB -1.562 27.226 28.738 0.084 0.000 1.191 509 Q HN 0.618 nan 8.270 nan 0.000 0.371 510 P HA -0.010 nan 4.420 nan 0.000 0.273 510 P C -0.030 177.473 177.300 0.339 0.000 1.250 510 P CA 0.541 63.835 63.100 0.323 0.000 0.793 510 P CB 0.632 32.541 31.700 0.348 0.000 1.011 511 D N -3.026 117.519 120.400 0.241 0.000 2.516 511 D HA 0.074 4.730 4.640 0.026 0.000 0.241 511 D C 0.096 176.416 176.300 0.034 0.000 1.246 511 D CA -0.141 53.959 54.000 0.168 0.000 0.808 511 D CB 0.077 40.968 40.800 0.151 0.000 1.147 511 D HN 0.488 nan 8.370 nan 0.000 0.527 512 Q N -0.847 119.003 119.800 0.083 0.000 2.377 512 Q HA 0.701 5.057 4.340 0.026 0.000 0.279 512 Q C -1.461 174.597 176.000 0.096 0.000 1.049 512 Q CA -0.918 54.911 55.803 0.044 0.000 0.825 512 Q CB 2.367 31.118 28.738 0.023 0.000 1.401 512 Q HN -0.024 nan 8.270 nan 0.000 0.404 513 S N -0.200 115.539 115.700 0.066 0.000 2.567 513 S HA 0.142 4.627 4.470 0.026 0.000 0.270 513 S C -0.027 174.606 174.600 0.055 0.000 1.152 513 S CA 0.031 58.287 58.200 0.094 0.000 0.835 513 S CB 1.465 64.729 63.200 0.107 0.000 1.115 513 S HN 0.896 nan 8.310 nan 0.000 0.459 514 E N 1.159 121.401 120.200 0.070 0.000 2.028 514 E HA -0.000 4.365 4.350 0.026 0.000 0.191 514 E C 0.800 177.414 176.600 0.022 0.000 0.988 514 E CA 0.994 57.421 56.400 0.045 0.000 0.799 514 E CB -0.390 29.347 29.700 0.061 0.000 0.755 514 E HN 0.376 nan 8.360 nan 0.000 0.447 515 S N 0.909 116.624 115.700 0.026 0.000 2.515 515 S HA -0.052 4.433 4.470 0.026 0.000 0.285 515 S C 0.863 175.443 174.600 -0.034 0.000 1.265 515 S CA -0.083 58.113 58.200 -0.006 0.000 1.079 515 S CB 0.940 64.136 63.200 -0.007 0.000 0.877 515 S HN 0.352 nan 8.310 nan 0.000 0.493 516 E N 4.542 124.711 120.200 -0.052 0.000 2.118 516 E HA -0.120 4.246 4.350 0.026 0.000 0.195 516 E C 1.618 178.143 176.600 -0.125 0.000 0.992 516 E CA 1.513 57.867 56.400 -0.077 0.000 0.804 516 E CB -0.268 29.387 29.700 -0.076 0.000 0.741 516 E HN 0.822 nan 8.360 nan 0.000 0.458 517 L N -0.638 120.503 121.223 -0.137 0.000 1.973 517 L HA -0.179 4.177 4.340 0.026 0.000 0.208 517 L C 2.335 179.104 176.870 -0.169 0.000 1.073 517 L CA 1.332 56.050 54.840 -0.205 0.000 0.746 517 L CB -0.477 41.484 42.059 -0.164 0.000 0.891 517 L HN 0.105 nan 8.230 nan 0.000 0.433 518 V N 0.381 120.240 119.914 -0.091 0.000 2.317 518 V HA -0.381 3.755 4.120 0.026 0.000 0.251 518 V C 2.313 178.380 176.094 -0.046 0.000 1.065 518 V CA 2.073 64.345 62.300 -0.047 0.000 1.049 518 V CB -0.851 30.963 31.823 -0.015 0.000 0.651 518 V HN 0.522 nan 8.190 nan 0.000 0.450 519 N N -0.180 118.486 118.700 -0.057 0.000 2.043 519 N HA -0.224 4.532 4.740 0.026 0.000 0.193 519 N C 1.982 177.451 175.510 -0.069 0.000 1.037 519 N CA 1.908 54.924 53.050 -0.057 0.000 0.851 519 N CB -0.281 38.168 38.487 -0.062 0.000 1.027 519 N HN 0.625 nan 8.380 nan 0.000 0.422 520 Q N 0.378 120.103 119.800 -0.126 0.000 2.096 520 Q HA -0.089 4.267 4.340 0.026 0.000 0.204 520 Q C 2.251 178.279 176.000 0.046 0.000 0.982 520 Q CA 1.144 56.873 55.803 -0.124 0.000 0.850 520 Q CB -0.104 28.325 28.738 -0.516 0.000 0.901 520 Q HN 0.445 nan 8.270 nan 0.000 0.422 521 I N 0.330 120.906 120.570 0.010 0.000 2.179 521 I HA -0.298 3.888 4.170 0.026 0.000 0.242 521 I C 2.214 178.322 176.117 -0.015 0.000 1.088 521 I CA 1.131 62.486 61.300 0.092 0.000 1.357 521 I CB -0.352 37.674 38.000 0.044 0.000 1.051 521 I HN 0.216 nan 8.210 nan 0.000 0.409 522 I N 0.478 121.023 120.570 -0.042 0.000 2.127 522 I HA -0.288 3.897 4.170 0.026 0.000 0.241 522 I C 2.666 178.729 176.117 -0.089 0.000 1.075 522 I CA 1.333 62.582 61.300 -0.085 0.000 1.334 522 I CB -0.492 37.501 38.000 -0.012 0.000 1.040 522 I HN 0.245 nan 8.210 nan 0.000 0.405 523 E N 0.559 120.733 120.200 -0.043 0.000 2.070 523 E HA -0.255 4.110 4.350 0.026 0.000 0.197 523 E C 2.182 178.771 176.600 -0.019 0.000 1.004 523 E CA 1.287 57.671 56.400 -0.027 0.000 0.805 523 E CB -0.392 29.305 29.700 -0.005 0.000 0.744 523 E HN 0.492 nan 8.360 nan 0.000 0.451 524 Q N 0.058 119.857 119.800 -0.002 0.000 2.167 524 Q HA -0.034 4.322 4.340 0.026 0.000 0.202 524 Q C 2.521 178.462 176.000 -0.098 0.000 0.970 524 Q CA 0.616 56.399 55.803 -0.034 0.000 0.855 524 Q CB -0.245 28.483 28.738 -0.018 0.000 0.911 524 Q HN 0.344 nan 8.270 nan 0.000 0.438 525 L N -0.146 120.969 121.223 -0.180 0.000 2.141 525 L HA -0.113 4.243 4.340 0.026 0.000 0.209 525 L C 2.259 178.993 176.870 -0.226 0.000 1.094 525 L CA 0.633 55.286 54.840 -0.313 0.000 0.763 525 L CB -0.269 41.379 42.059 -0.685 0.000 0.908 525 L HN 0.164 nan 8.230 nan 0.000 0.437 526 I N -0.399 120.099 120.570 -0.120 0.000 2.493 526 I HA -0.267 3.918 4.170 0.026 0.000 0.254 526 I C 2.360 178.533 176.117 0.093 0.000 1.160 526 I CA 1.176 62.535 61.300 0.098 0.000 1.445 526 I CB -0.134 37.981 38.000 0.191 0.000 1.086 526 I HN 0.228 nan 8.210 nan 0.000 0.433 527 K N 0.649 121.068 120.400 0.032 0.000 2.025 527 K HA -0.057 4.279 4.320 0.026 0.000 0.207 527 K C 0.683 177.297 176.600 0.022 0.000 1.049 527 K CA 0.647 56.952 56.287 0.029 0.000 0.933 527 K CB -0.015 32.486 32.500 0.002 0.000 0.714 527 K HN 0.075 nan 8.250 nan 0.000 0.438 528 K N 1.684 122.082 120.400 -0.003 0.000 2.494 528 K HA -0.074 4.262 4.320 0.026 0.000 0.273 528 K C 0.958 177.579 176.600 0.035 0.000 0.970 528 K CA 0.675 56.962 56.287 -0.000 0.000 0.963 528 K CB 0.388 32.873 32.500 -0.025 0.000 0.913 528 K HN 0.232 nan 8.250 nan 0.000 0.502 529 E N 1.275 121.495 120.200 0.033 0.000 2.140 529 E HA -0.023 4.343 4.350 0.026 0.000 0.191 529 E C -0.193 176.442 176.600 0.058 0.000 0.973 529 E CA 0.889 57.317 56.400 0.047 0.000 0.829 529 E CB 0.344 30.065 29.700 0.035 0.000 0.781 529 E HN 0.358 nan 8.360 nan 0.000 0.466 530 K N 0.784 121.215 120.400 0.052 0.000 2.513 530 K HA 0.467 4.803 4.320 0.026 0.000 0.251 530 K C -1.447 175.194 176.600 0.068 0.000 0.939 530 K CA -0.414 55.914 56.287 0.068 0.000 0.793 530 K CB 3.197 35.732 32.500 0.058 0.000 1.241 530 K HN -0.205 nan 8.250 nan 0.000 0.431 531 V N 2.921 122.895 119.914 0.099 0.000 2.668 531 V HA 0.299 4.435 4.120 0.026 0.000 0.304 531 V C -1.616 174.576 176.094 0.164 0.000 1.071 531 V CA -0.946 61.408 62.300 0.090 0.000 0.894 531 V CB 1.581 33.426 31.823 0.038 0.000 1.008 531 V HN 0.707 nan 8.190 nan 0.000 0.425 532 Y N 5.734 126.046 120.300 0.019 0.000 2.328 532 Y HA 0.790 5.356 4.550 0.026 0.000 0.336 532 Y C -0.955 174.957 175.900 0.019 0.000 0.960 532 Y CA -1.209 56.908 58.100 0.028 0.000 1.134 532 Y CB 1.798 40.270 38.460 0.019 0.000 1.166 532 Y HN 0.621 nan 8.280 nan 0.000 0.464 533 L N 6.265 127.177 121.223 -0.519 0.000 2.313 533 L HA 0.931 5.287 4.340 0.026 0.000 0.283 533 L C -1.256 175.283 176.870 -0.551 0.000 1.013 533 L CA -0.536 54.080 54.840 -0.373 0.000 0.816 533 L CB 1.072 43.037 42.059 -0.157 0.000 1.236 533 L HN 0.708 nan 8.230 nan 0.000 0.419 534 A N 4.359 126.980 122.820 -0.331 0.000 2.365 534 A HA 0.695 5.031 4.320 0.026 0.000 0.318 534 A C -1.966 175.612 177.584 -0.010 0.000 1.091 534 A CA -0.522 51.401 52.037 -0.189 0.000 0.763 534 A CB 0.808 19.755 19.000 -0.088 0.000 1.248 534 A HN 0.839 nan 8.150 nan 0.000 0.442 535 W N 2.562 123.806 121.300 -0.094 0.000 2.606 535 W HA 0.646 5.322 4.660 0.026 0.000 0.332 535 W C -1.562 174.940 176.519 -0.028 0.000 1.052 535 W CA -0.416 56.895 57.345 -0.056 0.000 1.223 535 W CB 1.654 31.083 29.460 -0.053 0.000 1.383 535 W HN 0.551 nan 8.180 nan 0.000 0.524 536 V N 6.550 125.716 119.914 -1.247 0.000 2.841 536 V HA 0.422 4.558 4.120 0.026 0.000 0.310 536 V C -2.124 173.104 176.094 -1.442 0.000 1.090 536 V CA -2.281 59.357 62.300 -1.103 0.000 0.930 536 V CB 1.918 33.463 31.823 -0.464 0.000 1.014 536 V HN 0.472 nan 8.190 nan 0.000 0.425 537 P HA 0.155 nan 4.420 nan 0.000 0.268 537 P C 0.417 177.504 177.300 -0.356 0.000 1.208 537 P CA 0.370 63.129 63.100 -0.570 0.000 0.777 537 P CB 0.768 32.324 31.700 -0.239 0.000 0.875 538 A N 3.277 125.941 122.820 -0.259 0.000 1.832 538 A HA -0.086 4.250 4.320 0.026 0.000 0.214 538 A C 0.661 178.092 177.584 -0.256 0.000 1.204 538 A CA 1.072 52.921 52.037 -0.315 0.000 0.606 538 A CB -1.273 17.425 19.000 -0.503 0.000 0.849 538 A HN 0.598 nan 8.150 nan 0.000 0.445 539 H N 1.784 120.851 119.070 -0.004 0.000 2.955 539 H HA 0.238 4.810 4.556 0.027 0.000 0.290 539 H C 0.160 175.484 175.328 -0.008 0.000 1.047 539 H CA 0.166 56.213 56.048 -0.000 0.000 1.484 539 H CB -0.122 29.648 29.762 0.013 0.000 1.501 539 H HN 0.453 nan 8.280 nan 0.000 0.521 540 K N 0.000 120.471 120.400 0.118 0.000 2.780 540 K HA 0.000 4.336 4.320 0.026 0.000 0.191 540 K CA 0.000 56.323 56.287 0.060 0.000 0.838 540 K CB 0.000 32.533 32.500 0.054 0.000 1.064 540 K HN 0.000 nan 8.250 nan 0.000 0.543