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 1suq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.329 177.300 0.049 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 I N 1.560 122.164 120.570 0.056 0.000 2.668 2 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 2 I C 1.676 177.833 176.117 0.066 0.000 1.168 2 I CA 0.889 62.226 61.300 0.062 0.000 1.424 2 I CB 0.673 38.715 38.000 0.070 0.000 1.377 2 I HN 0.545 nan 8.210 nan 0.000 0.560 3 S N 7.239 122.977 115.700 0.064 0.000 2.457 3 S HA -0.244 4.226 4.470 -0.000 0.000 0.269 3 S C -0.511 174.136 174.600 0.077 0.000 1.139 3 S CA 2.421 60.661 58.200 0.067 0.000 1.176 3 S CB -1.687 61.554 63.200 0.069 0.000 1.088 3 S HN 0.841 nan 8.310 nan 0.000 0.443 4 P HA 0.229 nan 4.420 nan 0.000 0.216 4 P C 0.970 178.330 177.300 0.100 0.000 1.156 4 P CA 0.981 64.145 63.100 0.107 0.000 0.855 4 P CB -0.011 31.768 31.700 0.133 0.000 0.786 5 I N -4.465 116.164 120.570 0.097 0.000 3.916 5 I HA 0.705 4.875 4.170 -0.000 0.000 0.277 5 I C -1.783 174.381 176.117 0.079 0.000 1.112 5 I CA -1.011 60.342 61.300 0.088 0.000 1.349 5 I CB 1.411 39.475 38.000 0.106 0.000 1.205 5 I HN -0.342 nan 8.210 nan 0.000 0.400 6 E N 1.364 121.612 120.200 0.081 0.000 2.397 6 E HA 0.318 4.668 4.350 -0.000 0.000 0.293 6 E C -1.145 175.508 176.600 0.088 0.000 0.930 6 E CA -0.159 56.286 56.400 0.076 0.000 0.793 6 E CB 1.441 31.177 29.700 0.061 0.000 1.259 6 E HN 0.859 nan 8.360 nan 0.000 0.406 7 T N 0.029 114.641 114.554 0.098 0.000 2.872 7 T HA 0.045 4.395 4.350 -0.000 0.000 0.292 7 T C 0.340 175.111 174.700 0.119 0.000 1.036 7 T CA -0.322 61.847 62.100 0.116 0.000 1.136 7 T CB 0.115 69.053 68.868 0.116 0.000 1.052 7 T HN 0.189 nan 8.240 nan 0.000 0.512 8 V N 7.216 127.219 119.914 0.149 0.000 2.318 8 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 8 V C -1.885 174.342 176.094 0.221 0.000 1.030 8 V CA -1.914 60.488 62.300 0.170 0.000 0.844 8 V CB 0.723 32.670 31.823 0.207 0.000 1.015 8 V HN 0.853 nan 8.190 nan 0.000 0.460 9 P HA -0.012 nan 4.420 nan 0.000 0.255 9 P C -0.599 176.884 177.300 0.305 0.000 1.161 9 P CA 0.580 63.793 63.100 0.188 0.000 0.768 9 P CB 0.243 32.023 31.700 0.133 0.000 0.746 10 V N 4.816 124.848 119.914 0.197 0.000 2.513 10 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 10 V C 0.188 176.312 176.094 0.050 0.000 1.035 10 V CA -0.390 61.956 62.300 0.076 0.000 0.889 10 V CB 1.929 33.323 31.823 -0.715 0.000 0.988 10 V HN 0.407 nan 8.190 nan 0.000 0.440 11 K N 4.217 124.701 120.400 0.140 0.000 2.565 11 K HA 0.542 4.862 4.320 -0.000 0.000 0.249 11 K C -1.503 175.134 176.600 0.062 0.000 0.958 11 K CA -0.720 55.631 56.287 0.108 0.000 0.806 11 K CB 1.608 34.206 32.500 0.163 0.000 1.194 11 K HN 0.489 nan 8.250 nan 0.000 0.434 12 L N 2.339 123.522 121.223 -0.067 0.000 2.464 12 L HA 0.346 4.686 4.340 -0.000 0.000 0.264 12 L C 0.674 177.476 176.870 -0.114 0.000 1.199 12 L CA -0.228 54.534 54.840 -0.129 0.000 0.818 12 L CB -0.118 41.795 42.059 -0.244 0.000 1.102 12 L HN 0.591 nan 8.230 nan 0.000 0.473 13 K N 2.645 122.897 120.400 -0.247 0.000 2.550 13 K HA 0.019 4.339 4.320 -0.000 0.000 0.280 13 K C -2.164 174.321 176.600 -0.191 0.000 0.987 13 K CA -0.900 55.151 56.287 -0.394 0.000 1.048 13 K CB 0.193 32.291 32.500 -0.671 0.000 0.879 13 K HN 0.536 nan 8.250 nan 0.000 0.491 14 P HA -0.004 nan 4.420 nan 0.000 0.269 14 P C 0.312 177.581 177.300 -0.051 0.000 1.209 14 P CA 0.770 63.844 63.100 -0.045 0.000 0.776 14 P CB 0.615 32.312 31.700 -0.004 0.000 0.876 15 G N 0.672 109.459 108.800 -0.020 0.000 2.148 15 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 15 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 15 G C -0.094 174.792 174.900 -0.023 0.000 0.981 15 G CA 0.265 45.358 45.100 -0.013 0.000 0.670 15 G HN 0.547 nan 8.290 nan 0.000 0.528 16 M N 0.968 120.544 119.600 -0.039 0.000 2.227 16 M HA 0.634 5.114 4.480 -0.000 0.000 0.335 16 M C -0.945 175.346 176.300 -0.015 0.000 1.053 16 M CA -0.983 54.287 55.300 -0.050 0.000 0.973 16 M CB 1.794 34.325 32.600 -0.115 0.000 1.623 16 M HN 0.122 nan 8.290 nan 0.000 0.434 17 D N 2.585 123.003 120.400 0.031 0.000 2.362 17 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 17 D C 0.196 176.589 176.300 0.155 0.000 1.050 17 D CA 0.004 54.084 54.000 0.133 0.000 0.839 17 D CB 1.567 42.475 40.800 0.180 0.000 1.283 17 D HN 0.776 nan 8.370 nan 0.000 0.477 18 G N 3.334 112.268 108.800 0.222 0.000 3.185 18 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.230 18 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.230 18 G C -2.096 172.951 174.900 0.245 0.000 1.240 18 G CA -0.688 44.461 45.100 0.081 0.000 0.859 18 G HN 0.474 nan 8.290 nan 0.000 0.589 19 P HA 0.272 nan 4.420 nan 0.000 0.274 19 P C -0.677 176.759 177.300 0.228 0.000 1.231 19 P CA -0.130 63.065 63.100 0.158 0.000 0.790 19 P CB 1.026 32.791 31.700 0.108 0.000 0.951 20 K N 0.953 121.427 120.400 0.123 0.000 3.262 20 K HA 0.276 4.596 4.320 -0.000 0.000 0.166 20 K C -0.930 175.680 176.600 0.016 0.000 1.091 20 K CA -0.320 56.006 56.287 0.066 0.000 0.798 20 K CB 0.909 33.430 32.500 0.035 0.000 0.953 20 K HN 0.170 nan 8.250 nan 0.000 0.588 21 V N 1.323 121.246 119.914 0.016 0.000 2.567 21 V HA 0.255 4.375 4.120 -0.000 0.000 0.289 21 V C 0.543 176.600 176.094 -0.062 0.000 1.049 21 V CA -0.762 61.523 62.300 -0.026 0.000 0.969 21 V CB 1.412 33.236 31.823 0.002 0.000 0.995 21 V HN 0.364 nan 8.190 nan 0.000 0.471 22 K N 2.455 122.778 120.400 -0.127 0.000 2.219 22 K HA 0.210 4.530 4.320 -0.000 0.000 0.258 22 K C -0.092 176.417 176.600 -0.151 0.000 1.008 22 K CA -0.437 55.764 56.287 -0.144 0.000 0.928 22 K CB 0.615 33.005 32.500 -0.183 0.000 0.983 22 K HN 0.725 nan 8.250 nan 0.000 0.484 23 Q N 3.660 123.408 119.800 -0.086 0.000 2.360 23 Q HA 0.110 4.450 4.340 -0.000 0.000 0.254 23 Q C -1.104 174.929 176.000 0.056 0.000 0.975 23 Q CA -0.400 55.401 55.803 -0.003 0.000 0.912 23 Q CB 0.508 29.239 28.738 -0.012 0.000 1.212 23 Q HN 0.428 nan 8.270 nan 0.000 0.452 24 W N 5.375 126.627 121.300 -0.080 0.000 2.253 24 W HA 0.085 4.745 4.660 -0.000 0.000 0.348 24 W C -1.867 174.609 176.519 -0.072 0.000 1.267 24 W CA -0.871 56.464 57.345 -0.017 0.000 1.298 24 W CB 0.187 29.703 29.460 0.095 0.000 1.181 24 W HN 0.551 nan 8.180 nan 0.000 0.585 25 P HA 0.459 nan 4.420 nan 0.000 0.281 25 P C -0.770 176.546 177.300 0.027 0.000 1.264 25 P CA -0.113 63.022 63.100 0.058 0.000 0.824 25 P CB 1.750 33.464 31.700 0.025 0.000 1.092 26 L N -0.968 120.231 121.223 -0.040 0.000 2.251 26 L HA 0.530 4.870 4.340 -0.000 0.000 0.244 26 L C 0.512 177.315 176.870 -0.112 0.000 1.095 26 L CA -0.898 53.887 54.840 -0.092 0.000 0.910 26 L CB 1.107 43.092 42.059 -0.124 0.000 1.516 26 L HN 0.199 nan 8.230 nan 0.000 0.429 27 T N -0.854 113.612 114.554 -0.147 0.000 2.904 27 T HA 0.039 4.389 4.350 -0.000 0.000 0.290 27 T C 0.911 175.534 174.700 -0.128 0.000 1.018 27 T CA -0.259 61.764 62.100 -0.129 0.000 1.075 27 T CB 1.578 70.366 68.868 -0.134 0.000 0.986 27 T HN 0.700 nan 8.240 nan 0.000 0.523 28 E N 1.199 121.344 120.200 -0.091 0.000 2.085 28 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 28 E C 1.936 178.474 176.600 -0.103 0.000 0.994 28 E CA 1.500 57.852 56.400 -0.080 0.000 0.801 28 E CB 0.053 29.724 29.700 -0.048 0.000 0.743 28 E HN 0.802 nan 8.360 nan 0.000 0.453 29 E N 0.418 120.560 120.200 -0.097 0.000 2.033 29 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 29 E C 1.989 178.410 176.600 -0.298 0.000 1.011 29 E CA 1.683 58.023 56.400 -0.099 0.000 0.815 29 E CB 0.068 29.759 29.700 -0.014 0.000 0.755 29 E HN 0.097 nan 8.360 nan 0.000 0.451 30 K N 0.084 120.232 120.400 -0.420 0.000 2.057 30 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 30 K C 2.315 178.672 176.600 -0.406 0.000 1.049 30 K CA 1.196 57.111 56.287 -0.619 0.000 0.931 30 K CB -0.456 31.757 32.500 -0.479 0.000 0.714 30 K HN 0.256 nan 8.250 nan 0.000 0.440 31 I N 1.858 122.281 120.570 -0.245 0.000 2.099 31 I HA -0.312 3.858 4.170 -0.000 0.000 0.239 31 I C 2.348 178.373 176.117 -0.153 0.000 1.066 31 I CA 1.625 62.828 61.300 -0.163 0.000 1.324 31 I CB -0.309 37.629 38.000 -0.103 0.000 1.037 31 I HN 0.108 nan 8.210 nan 0.000 0.401 32 K N 0.613 120.930 120.400 -0.138 0.000 2.127 32 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 32 K C 2.191 178.727 176.600 -0.107 0.000 1.047 32 K CA 1.621 57.854 56.287 -0.091 0.000 0.927 32 K CB -0.493 31.974 32.500 -0.055 0.000 0.716 32 K HN 0.412 nan 8.250 nan 0.000 0.450 33 A N 1.919 124.594 122.820 -0.241 0.000 1.837 33 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 33 A C 2.180 179.683 177.584 -0.135 0.000 1.210 33 A CA 1.598 53.483 52.037 -0.253 0.000 0.632 33 A CB -1.007 17.485 19.000 -0.847 0.000 0.843 33 A HN 0.185 nan 8.150 nan 0.000 0.448 34 L N -0.212 120.897 121.223 -0.189 0.000 2.021 34 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 34 L C 2.545 179.392 176.870 -0.039 0.000 1.074 34 L CA 1.780 56.556 54.840 -0.108 0.000 0.760 34 L CB -1.115 40.876 42.059 -0.112 0.000 0.889 34 L HN 0.310 nan 8.230 nan 0.000 0.433 35 V N -0.289 119.611 119.914 -0.024 0.000 2.380 35 V HA -0.308 3.812 4.120 -0.000 0.000 0.251 35 V C 2.370 178.479 176.094 0.026 0.000 1.063 35 V CA 2.066 64.385 62.300 0.031 0.000 1.055 35 V CB -0.635 31.198 31.823 0.015 0.000 0.657 35 V HN 0.488 nan 8.190 nan 0.000 0.455 36 E N -0.192 120.012 120.200 0.006 0.000 2.033 36 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 36 E C 2.265 178.867 176.600 0.003 0.000 0.979 36 E CA 1.156 57.565 56.400 0.016 0.000 0.802 36 E CB -0.175 29.545 29.700 0.034 0.000 0.763 36 E HN 0.527 nan 8.360 nan 0.000 0.449 37 I N 1.000 121.570 120.570 -0.001 0.000 2.194 37 I HA -0.368 3.801 4.170 -0.000 0.000 0.246 37 I C 2.372 178.446 176.117 -0.072 0.000 1.093 37 I CA 0.903 62.196 61.300 -0.011 0.000 1.355 37 I CB -0.309 37.688 38.000 -0.007 0.000 1.046 37 I HN 0.276 nan 8.210 nan 0.000 0.413 38 C N -0.012 119.213 119.300 -0.124 0.000 2.467 38 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 38 C C 2.872 177.693 174.990 -0.281 0.000 1.347 38 C CA 1.098 59.929 59.018 -0.311 0.000 1.748 38 C CB -1.005 26.457 27.740 -0.464 0.000 1.977 38 C HN 0.493 nan 8.230 nan 0.000 0.501 39 T N 0.665 115.169 114.554 -0.083 0.000 2.977 39 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 39 T C 1.669 176.351 174.700 -0.030 0.000 1.105 39 T CA 1.163 63.259 62.100 -0.007 0.000 1.116 39 T CB -0.173 68.718 68.868 0.037 0.000 0.878 39 T HN 0.530 nan 8.240 nan 0.000 0.509 40 E N 1.186 121.356 120.200 -0.050 0.000 2.024 40 E HA 0.107 4.457 4.350 -0.000 0.000 0.190 40 E C 2.292 178.860 176.600 -0.054 0.000 0.974 40 E CA 0.716 57.098 56.400 -0.029 0.000 0.810 40 E CB -0.431 29.264 29.700 -0.008 0.000 0.775 40 E HN 0.484 nan 8.360 nan 0.000 0.453 41 M N 0.671 120.210 119.600 -0.100 0.000 2.113 41 M HA -0.280 4.200 4.480 -0.000 0.000 0.255 41 M C 2.309 178.531 176.300 -0.130 0.000 1.073 41 M CA 2.154 57.371 55.300 -0.138 0.000 1.091 41 M CB -0.608 31.864 32.600 -0.213 0.000 1.309 41 M HN 0.046 nan 8.290 nan 0.000 0.407 42 E N 0.975 121.076 120.200 -0.166 0.000 2.086 42 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 42 E C 1.777 178.366 176.600 -0.018 0.000 1.027 42 E CA 2.083 58.438 56.400 -0.075 0.000 0.830 42 E CB -0.110 29.581 29.700 -0.014 0.000 0.751 42 E HN 0.394 nan 8.360 nan 0.000 0.456 43 K N -0.062 120.329 120.400 -0.014 0.000 2.002 43 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 43 K C 2.141 178.742 176.600 0.003 0.000 1.048 43 K CA 1.642 57.931 56.287 0.003 0.000 0.930 43 K CB -0.182 32.322 32.500 0.006 0.000 0.714 43 K HN 0.278 nan 8.250 nan 0.000 0.438 44 E N -0.407 119.790 120.200 -0.004 0.000 2.510 44 E HA -0.101 4.249 4.350 -0.000 0.000 0.202 44 E C 1.016 177.618 176.600 0.003 0.000 1.072 44 E CA 0.417 56.821 56.400 0.006 0.000 0.883 44 E CB -0.078 29.628 29.700 0.011 0.000 0.818 44 E HN 0.578 nan 8.360 nan 0.000 0.548 45 G N 1.452 110.248 108.800 -0.006 0.000 2.284 45 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.261 45 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.261 45 G C 0.975 175.866 174.900 -0.015 0.000 0.997 45 G CA 0.743 45.843 45.100 0.001 0.000 0.621 45 G HN 0.309 nan 8.290 nan 0.000 0.534 46 K N 0.124 120.492 120.400 -0.054 0.000 2.144 46 K HA -0.056 4.264 4.320 -0.000 0.000 0.209 46 K C 1.509 178.071 176.600 -0.063 0.000 1.047 46 K CA 1.758 57.980 56.287 -0.108 0.000 0.927 46 K CB -0.215 32.122 32.500 -0.272 0.000 0.716 46 K HN 0.919 nan 8.250 nan 0.000 0.454 47 I N -4.138 116.373 120.570 -0.098 0.000 2.994 47 I HA 0.356 4.526 4.170 -0.000 0.000 0.306 47 I C -0.950 175.150 176.117 -0.029 0.000 1.195 47 I CA -0.925 60.307 61.300 -0.113 0.000 1.001 47 I CB 2.594 40.428 38.000 -0.277 0.000 1.244 47 I HN -0.276 nan 8.210 nan 0.000 0.437 48 S N 1.728 117.440 115.700 0.019 0.000 2.745 48 S HA 0.568 5.038 4.470 -0.000 0.000 0.306 48 S C -0.902 173.755 174.600 0.095 0.000 1.137 48 S CA -1.048 57.194 58.200 0.069 0.000 0.900 48 S CB 1.827 65.032 63.200 0.008 0.000 1.176 48 S HN 0.512 nan 8.310 nan 0.000 0.520 49 K N 1.683 122.079 120.400 -0.007 0.000 2.130 49 K HA 0.532 4.851 4.320 -0.000 0.000 0.268 49 K C -0.366 176.137 176.600 -0.161 0.000 0.983 49 K CA -0.320 55.861 56.287 -0.177 0.000 0.893 49 K CB 0.908 33.277 32.500 -0.218 0.000 1.066 49 K HN 0.598 nan 8.250 nan 0.000 0.450 50 I N -1.906 118.536 120.570 -0.213 0.000 2.863 50 I HA 0.580 4.750 4.170 -0.000 0.000 0.311 50 I C 0.462 176.481 176.117 -0.164 0.000 1.026 50 I CA -0.964 60.233 61.300 -0.171 0.000 1.077 50 I CB 1.717 39.609 38.000 -0.180 0.000 1.262 50 I HN 0.543 nan 8.210 nan 0.000 0.461 51 G N 1.784 110.504 108.800 -0.133 0.000 2.641 51 G HA2 0.517 4.476 3.960 -0.000 0.000 0.239 51 G HA3 0.517 4.476 3.960 -0.000 0.000 0.239 51 G C -2.180 172.645 174.900 -0.124 0.000 1.402 51 G CA -0.971 44.056 45.100 -0.121 0.000 1.046 51 G HN 0.526 nan 8.290 nan 0.000 0.565 52 P HA 0.063 nan 4.420 nan 0.000 0.230 52 P C 1.510 178.737 177.300 -0.122 0.000 1.168 52 P CA 0.664 63.697 63.100 -0.113 0.000 0.793 52 P CB 0.267 31.909 31.700 -0.096 0.000 0.851 53 E N -0.530 119.603 120.200 -0.113 0.000 2.515 53 E HA -0.133 4.217 4.350 -0.000 0.000 0.201 53 E C 0.171 176.684 176.600 -0.146 0.000 1.071 53 E CA 0.698 57.027 56.400 -0.118 0.000 0.880 53 E CB -0.881 28.764 29.700 -0.092 0.000 0.828 53 E HN 0.155 nan 8.360 nan 0.000 0.540 54 N N 2.238 120.849 118.700 -0.149 0.000 2.817 54 N HA 0.105 4.845 4.740 -0.000 0.000 0.234 54 N C -1.785 173.595 175.510 -0.217 0.000 1.066 54 N CA -1.854 51.104 53.050 -0.154 0.000 0.926 54 N CB 1.248 39.667 38.487 -0.112 0.000 1.176 54 N HN -0.027 nan 8.380 nan 0.000 0.506 55 P HA -0.050 nan 4.420 nan 0.000 0.237 55 P C -0.184 176.889 177.300 -0.379 0.000 1.178 55 P CA 0.461 63.328 63.100 -0.388 0.000 0.766 55 P CB 0.079 31.495 31.700 -0.473 0.000 0.876 56 Y N 1.287 121.518 120.300 -0.114 0.000 2.314 56 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 56 Y C 1.108 176.957 175.900 -0.084 0.000 1.266 56 Y CA 0.021 58.069 58.100 -0.086 0.000 1.391 56 Y CB 0.154 38.549 38.460 -0.109 0.000 1.306 56 Y HN -0.034 nan 8.280 nan 0.000 0.558 57 N N -0.595 118.183 118.700 0.131 0.000 3.343 57 N HA 0.224 4.964 4.740 -0.000 0.000 0.225 57 N C -2.032 173.507 175.510 0.048 0.000 1.096 57 N CA -0.326 52.751 53.050 0.045 0.000 1.040 57 N CB 0.794 39.274 38.487 -0.012 0.000 1.611 57 N HN 0.540 nan 8.380 nan 0.000 0.689 58 T N 3.214 117.790 114.554 0.037 0.000 2.859 58 T HA 0.566 4.916 4.350 -0.000 0.000 0.281 58 T C -2.635 172.060 174.700 -0.009 0.000 1.005 58 T CA -1.203 60.892 62.100 -0.008 0.000 1.025 58 T CB 1.705 70.506 68.868 -0.111 0.000 0.977 58 T HN 0.306 nan 8.240 nan 0.000 0.458 59 P HA 0.351 nan 4.420 nan 0.000 0.272 59 P C -0.924 176.280 177.300 -0.160 0.000 1.230 59 P CA -0.505 62.596 63.100 0.001 0.000 0.788 59 P CB 0.493 32.354 31.700 0.268 0.000 0.949 60 V N -1.810 117.884 119.914 -0.367 0.000 3.087 60 V HA 0.730 4.850 4.120 -0.000 0.000 0.306 60 V C -1.177 174.488 176.094 -0.716 0.000 1.187 60 V CA -0.746 61.316 62.300 -0.398 0.000 0.999 60 V CB 1.638 33.297 31.823 -0.272 0.000 1.049 60 V HN 0.338 nan 8.190 nan 0.000 0.431 61 F N 0.761 120.635 119.950 -0.127 0.000 2.849 61 F HA 1.004 5.531 4.527 -0.000 0.000 0.341 61 F C 0.308 175.990 175.800 -0.197 0.000 1.185 61 F CA -0.430 57.444 58.000 -0.209 0.000 1.007 61 F CB 1.797 40.611 39.000 -0.309 0.000 1.454 61 F HN 0.937 nan 8.300 nan 0.000 0.518 62 A N 1.161 123.981 122.820 -0.001 0.000 2.398 62 A HA 0.850 5.170 4.320 -0.000 0.000 0.301 62 A C -1.130 176.492 177.584 0.063 0.000 1.041 62 A CA -0.524 51.470 52.037 -0.071 0.000 0.711 62 A CB 1.029 19.761 19.000 -0.446 0.000 1.240 62 A HN 0.741 nan 8.150 nan 0.000 0.420 63 I N -1.797 118.934 120.570 0.268 0.000 3.239 63 I HA 0.761 4.931 4.170 -0.000 0.000 0.314 63 I C -0.652 175.662 176.117 0.328 0.000 1.126 63 I CA -1.394 60.077 61.300 0.283 0.000 0.973 63 I CB 1.875 39.955 38.000 0.133 0.000 1.252 63 I HN 0.288 nan 8.210 nan 0.000 0.463 64 K N 2.435 122.889 120.400 0.090 0.000 2.292 64 K HA 0.242 4.562 4.320 -0.000 0.000 0.290 64 K C 0.617 177.175 176.600 -0.071 0.000 1.083 64 K CA -0.014 56.195 56.287 -0.129 0.000 0.918 64 K CB 0.826 33.201 32.500 -0.208 0.000 1.089 64 K HN 0.639 nan 8.250 nan 0.000 0.473 65 K N 2.613 122.972 120.400 -0.067 0.000 2.005 65 K HA -0.255 4.065 4.320 -0.000 0.000 0.229 65 K C 0.083 176.647 176.600 -0.060 0.000 1.050 65 K CA 2.017 58.278 56.287 -0.044 0.000 0.994 65 K CB 0.045 32.511 32.500 -0.056 0.000 0.736 65 K HN 0.396 nan 8.250 nan 0.000 0.448 66 K N -0.159 120.192 120.400 -0.082 0.000 3.394 66 K HA -0.008 4.312 4.320 -0.000 0.000 0.166 66 K C -1.423 175.120 176.600 -0.095 0.000 1.063 66 K CA 0.338 56.580 56.287 -0.076 0.000 0.764 66 K CB 0.454 32.919 32.500 -0.059 0.000 0.870 66 K HN 0.330 nan 8.250 nan 0.000 0.556 67 D N 0.341 120.671 120.400 -0.117 0.000 2.708 67 D HA -0.157 4.483 4.640 -0.000 0.000 0.236 67 D C -0.822 175.389 176.300 -0.149 0.000 1.146 67 D CA 1.204 55.123 54.000 -0.136 0.000 0.662 67 D CB -1.049 39.686 40.800 -0.108 0.000 1.059 67 D HN 0.363 nan 8.370 nan 0.000 0.428 68 S N -1.605 113.995 115.700 -0.166 0.000 2.623 68 S HA 0.483 4.953 4.470 -0.000 0.000 0.278 68 S C 1.893 176.375 174.600 -0.197 0.000 1.148 68 S CA -0.048 58.059 58.200 -0.156 0.000 1.028 68 S CB 0.778 63.903 63.200 -0.125 0.000 1.145 68 S HN 0.376 nan 8.310 nan 0.000 0.523 69 T N -0.457 114.000 114.554 -0.161 0.000 2.857 69 T HA 0.132 4.482 4.350 -0.000 0.000 0.266 69 T C 0.596 175.165 174.700 -0.217 0.000 1.048 69 T CA 1.007 63.010 62.100 -0.161 0.000 1.139 69 T CB -0.095 68.712 68.868 -0.101 0.000 0.874 69 T HN 0.203 nan 8.240 nan 0.000 0.455 70 K N -0.903 119.369 120.400 -0.212 0.000 2.263 70 K HA 0.562 4.882 4.320 -0.000 0.000 0.249 70 K C -1.351 175.081 176.600 -0.280 0.000 1.076 70 K CA -1.184 54.961 56.287 -0.238 0.000 0.884 70 K CB 1.005 33.476 32.500 -0.048 0.000 1.394 70 K HN 0.227 nan 8.250 nan 0.000 0.476 71 W N 0.745 122.030 121.300 -0.027 0.000 1.833 71 W HA 0.476 5.136 4.660 -0.000 0.000 0.390 71 W C 0.259 176.766 176.519 -0.019 0.000 1.680 71 W CA -0.190 57.138 57.345 -0.028 0.000 1.828 71 W CB 0.500 29.943 29.460 -0.030 0.000 1.357 71 W HN -0.066 nan 8.180 nan 0.000 0.720 72 R N 1.014 121.715 120.500 0.334 0.000 2.548 72 R HA 0.178 4.518 4.340 -0.000 0.000 0.280 72 R C -1.224 175.167 176.300 0.152 0.000 1.061 72 R CA -1.233 54.976 56.100 0.181 0.000 0.915 72 R CB 2.015 32.394 30.300 0.132 0.000 1.210 72 R HN 0.440 nan 8.270 nan 0.000 0.442 73 K N 3.317 123.777 120.400 0.099 0.000 2.285 73 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 73 K C -0.790 175.858 176.600 0.081 0.000 1.072 73 K CA -0.435 55.874 56.287 0.037 0.000 0.913 73 K CB 0.515 32.993 32.500 -0.037 0.000 1.067 73 K HN 0.328 nan 8.250 nan 0.000 0.479 74 L N 6.316 127.603 121.223 0.107 0.000 2.301 74 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 74 L C -1.304 175.686 176.870 0.199 0.000 1.022 74 L CA -0.556 54.393 54.840 0.181 0.000 0.854 74 L CB 1.349 43.539 42.059 0.219 0.000 1.226 74 L HN 0.380 nan 8.230 nan 0.000 0.429 75 V N 3.767 123.769 119.914 0.147 0.000 2.530 75 V HA 0.175 4.295 4.120 -0.000 0.000 0.282 75 V C 0.219 176.398 176.094 0.142 0.000 1.048 75 V CA -0.377 61.938 62.300 0.026 0.000 0.997 75 V CB 1.342 33.091 31.823 -0.123 0.000 0.987 75 V HN 0.743 nan 8.190 nan 0.000 0.477 76 D N 3.470 123.946 120.400 0.125 0.000 2.896 76 D HA 0.174 4.814 4.640 -0.000 0.000 0.240 76 D C 0.483 176.886 176.300 0.171 0.000 1.193 76 D CA -0.395 53.748 54.000 0.239 0.000 0.983 76 D CB -0.420 40.624 40.800 0.407 0.000 1.074 76 D HN 0.394 nan 8.370 nan 0.000 0.496 77 F N 0.823 120.907 119.950 0.225 0.000 2.678 77 F HA 0.095 4.622 4.527 -0.000 0.000 0.299 77 F C 2.066 177.972 175.800 0.176 0.000 1.337 77 F CA 0.187 58.311 58.000 0.207 0.000 1.454 77 F CB -0.225 38.934 39.000 0.264 0.000 1.097 77 F HN 0.199 nan 8.300 nan 0.000 0.529 78 R N -0.095 120.566 120.500 0.269 0.000 2.081 78 R HA -0.194 4.145 4.340 -0.000 0.000 0.235 78 R C 2.187 178.580 176.300 0.155 0.000 1.131 78 R CA 1.511 57.714 56.100 0.171 0.000 0.960 78 R CB -0.096 30.242 30.300 0.063 0.000 0.856 78 R HN 0.203 nan 8.270 nan 0.000 0.436 79 E N 0.836 121.126 120.200 0.150 0.000 2.015 79 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 79 E C 1.686 178.362 176.600 0.126 0.000 0.991 79 E CA 0.912 57.379 56.400 0.112 0.000 0.802 79 E CB -0.351 29.405 29.700 0.093 0.000 0.759 79 E HN 0.123 nan 8.360 nan 0.000 0.447 80 L N 1.072 122.401 121.223 0.177 0.000 2.351 80 L HA -0.166 4.174 4.340 -0.000 0.000 0.220 80 L C 1.364 178.334 176.870 0.167 0.000 1.127 80 L CA 1.608 56.522 54.840 0.124 0.000 0.786 80 L CB -0.681 41.484 42.059 0.176 0.000 0.914 80 L HN 0.102 nan 8.230 nan 0.000 0.443 81 N N 0.167 119.016 118.700 0.247 0.000 2.124 81 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 81 N C 1.702 177.312 175.510 0.167 0.000 1.045 81 N CA 1.513 54.722 53.050 0.265 0.000 0.846 81 N CB -0.225 38.400 38.487 0.231 0.000 1.020 81 N HN 0.362 nan 8.380 nan 0.000 0.432 82 K N 0.768 121.239 120.400 0.119 0.000 2.107 82 K HA -0.138 4.182 4.320 -0.000 0.000 0.211 82 K C 1.997 178.628 176.600 0.051 0.000 1.049 82 K CA 1.376 57.712 56.287 0.081 0.000 0.927 82 K CB -0.126 32.406 32.500 0.054 0.000 0.714 82 K HN 0.157 nan 8.250 nan 0.000 0.452 83 R N -0.107 120.409 120.500 0.028 0.000 2.189 83 R HA -0.051 4.289 4.340 -0.000 0.000 0.218 83 R C 1.991 178.253 176.300 -0.062 0.000 1.074 83 R CA 1.543 57.617 56.100 -0.043 0.000 0.991 83 R CB 0.052 30.309 30.300 -0.072 0.000 0.883 83 R HN 0.434 nan 8.270 nan 0.000 0.457 84 T N -3.264 111.303 114.554 0.022 0.000 3.409 84 T HA -0.080 4.270 4.350 -0.000 0.000 0.188 84 T C 1.592 176.382 174.700 0.150 0.000 0.929 84 T CA -0.358 61.745 62.100 0.004 0.000 1.184 84 T CB -0.614 68.215 68.868 -0.066 0.000 1.570 84 T HN -0.109 nan 8.240 nan 0.000 0.367 85 Q N 1.782 121.691 119.800 0.183 0.000 2.388 85 Q HA -0.339 4.001 4.340 -0.000 0.000 0.216 85 Q C 1.484 177.663 176.000 0.298 0.000 0.997 85 Q CA 2.603 58.533 55.803 0.212 0.000 0.923 85 Q CB -1.003 27.778 28.738 0.071 0.000 0.922 85 Q HN 0.714 nan 8.270 nan 0.000 0.435 86 D N -1.247 119.329 120.400 0.294 0.000 2.178 86 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 86 D C 0.603 177.204 176.300 0.503 0.000 0.980 86 D CA 0.854 55.056 54.000 0.336 0.000 0.842 86 D CB -0.072 40.921 40.800 0.320 0.000 0.948 86 D HN 0.261 nan 8.370 nan 0.000 0.472 87 F N -1.423 118.668 119.950 0.235 0.000 2.645 87 F HA 0.262 4.789 4.527 -0.000 0.000 0.300 87 F C 0.141 176.139 175.800 0.329 0.000 1.115 87 F CA -0.339 57.806 58.000 0.242 0.000 1.355 87 F CB 0.021 39.157 39.000 0.227 0.000 1.026 87 F HN 0.089 nan 8.300 nan 0.000 0.536 88 W N -0.693 120.685 121.300 0.130 0.000 2.518 88 W HA 0.248 4.908 4.660 -0.000 0.000 0.352 88 W C 1.807 178.324 176.519 -0.003 0.000 0.952 88 W CA -0.536 56.826 57.345 0.028 0.000 1.624 88 W CB -0.254 29.198 29.460 -0.014 0.000 1.135 88 W HN 0.070 nan 8.180 nan 0.000 0.540 89 E N -0.464 119.851 120.200 0.193 0.000 2.472 89 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 89 E C 0.859 177.475 176.600 0.026 0.000 1.033 89 E CA 0.710 57.177 56.400 0.112 0.000 0.886 89 E CB 0.529 30.305 29.700 0.126 0.000 0.944 89 E HN 0.060 nan 8.360 nan 0.000 0.492 90 V N 0.340 120.237 119.914 -0.027 0.000 3.240 90 V HA -0.065 4.055 4.120 -0.000 0.000 0.218 90 V C 2.141 178.132 176.094 -0.172 0.000 1.190 90 V CA 0.360 62.582 62.300 -0.131 0.000 1.280 90 V CB -0.032 31.633 31.823 -0.264 0.000 1.244 90 V HN 0.161 nan 8.190 nan 0.000 0.512 91 Q N -0.062 119.591 119.800 -0.245 0.000 2.308 91 Q HA -0.120 4.220 4.340 -0.000 0.000 0.209 91 Q C 0.933 176.707 176.000 -0.377 0.000 0.985 91 Q CA 1.471 57.056 55.803 -0.364 0.000 0.881 91 Q CB 0.118 28.497 28.738 -0.599 0.000 0.917 91 Q HN 0.573 nan 8.270 nan 0.000 0.443 92 L N -1.066 119.987 121.223 -0.284 0.000 3.556 92 L HA 0.279 4.619 4.340 -0.000 0.000 0.346 92 L C 0.520 177.354 176.870 -0.061 0.000 1.340 92 L CA -0.400 54.325 54.840 -0.193 0.000 0.962 92 L CB 0.575 42.488 42.059 -0.243 0.000 1.384 92 L HN -0.032 nan 8.230 nan 0.000 0.615 93 G N 1.320 110.098 108.800 -0.036 0.000 2.341 93 G HA2 0.073 4.033 3.960 -0.000 0.000 0.231 93 G HA3 0.073 4.033 3.960 -0.000 0.000 0.231 93 G C -0.126 174.806 174.900 0.053 0.000 1.206 93 G CA 0.129 45.243 45.100 0.025 0.000 0.865 93 G HN 0.237 nan 8.290 nan 0.000 0.515 94 I N 4.800 125.439 120.570 0.114 0.000 2.337 94 I HA 0.175 4.345 4.170 -0.000 0.000 0.285 94 I C -1.549 174.694 176.117 0.210 0.000 1.041 94 I CA -1.728 59.673 61.300 0.169 0.000 1.199 94 I CB 1.564 39.702 38.000 0.229 0.000 1.370 94 I HN 0.396 nan 8.210 nan 0.000 0.470 95 P HA -0.097 nan 4.420 nan 0.000 0.261 95 P C -0.744 176.549 177.300 -0.011 0.000 1.183 95 P CA 0.290 63.427 63.100 0.061 0.000 0.761 95 P CB 0.428 32.136 31.700 0.015 0.000 0.785 96 H N 5.291 124.242 119.070 -0.198 0.000 2.685 96 H HA 0.292 4.848 4.556 -0.000 0.000 0.286 96 H C -1.752 173.335 175.328 -0.401 0.000 1.102 96 H CA -2.205 53.529 56.048 -0.523 0.000 1.254 96 H CB 0.169 29.700 29.762 -0.384 0.000 1.397 96 H HN 0.237 nan 8.280 nan 0.000 0.473 97 P HA 0.011 nan 4.420 nan 0.000 0.254 97 P C 0.318 177.201 177.300 -0.695 0.000 1.186 97 P CA 0.054 62.807 63.100 -0.577 0.000 0.868 97 P CB 0.533 32.004 31.700 -0.383 0.000 0.856 98 A N 3.387 125.908 122.820 -0.498 0.000 2.263 98 A HA 0.117 4.437 4.320 -0.000 0.000 0.205 98 A C 1.902 179.332 177.584 -0.258 0.000 1.226 98 A CA 1.114 52.924 52.037 -0.379 0.000 0.810 98 A CB -0.699 18.175 19.000 -0.210 0.000 0.784 98 A HN 0.601 nan 8.150 nan 0.000 0.486 99 G N -1.118 107.539 108.800 -0.240 0.000 2.784 99 G HA2 0.171 4.131 3.960 -0.000 0.000 0.208 99 G HA3 0.171 4.131 3.960 -0.000 0.000 0.208 99 G C 1.192 176.007 174.900 -0.142 0.000 1.120 99 G CA 0.580 45.585 45.100 -0.158 0.000 0.774 99 G HN 0.433 nan 8.290 nan 0.000 0.528 100 L N 2.207 123.334 121.223 -0.160 0.000 2.081 100 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 100 L C 2.736 179.536 176.870 -0.116 0.000 1.080 100 L CA 2.591 57.371 54.840 -0.100 0.000 0.754 100 L CB -0.518 41.500 42.059 -0.068 0.000 0.893 100 L HN 0.423 nan 8.230 nan 0.000 0.433 101 K N -0.853 119.459 120.400 -0.148 0.000 2.280 101 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 101 K C 1.846 178.331 176.600 -0.192 0.000 1.047 101 K CA 1.628 57.809 56.287 -0.177 0.000 0.942 101 K CB -0.394 32.007 32.500 -0.164 0.000 0.739 101 K HN 0.375 nan 8.250 nan 0.000 0.457 102 K N 0.954 121.269 120.400 -0.142 0.000 2.167 102 K HA 0.047 4.367 4.320 -0.000 0.000 0.203 102 K C 0.430 176.968 176.600 -0.104 0.000 1.052 102 K CA 0.253 56.472 56.287 -0.113 0.000 0.956 102 K CB 0.084 32.532 32.500 -0.087 0.000 0.735 102 K HN -0.010 nan 8.250 nan 0.000 0.451 103 K N 1.656 122.001 120.400 -0.092 0.000 2.552 103 K HA -0.120 4.200 4.320 -0.000 0.000 0.276 103 K C 0.955 177.506 176.600 -0.082 0.000 0.960 103 K CA 0.541 56.791 56.287 -0.062 0.000 0.961 103 K CB 0.343 32.825 32.500 -0.029 0.000 0.902 103 K HN 0.003 nan 8.250 nan 0.000 0.515 104 K N 0.443 120.815 120.400 -0.046 0.000 2.296 104 K HA -0.026 4.294 4.320 -0.000 0.000 0.200 104 K C -0.348 176.259 176.600 0.013 0.000 1.048 104 K CA 0.649 56.914 56.287 -0.035 0.000 0.966 104 K CB 0.377 32.862 32.500 -0.025 0.000 0.754 104 K HN 0.450 nan 8.250 nan 0.000 0.466 105 S N -0.253 115.410 115.700 -0.062 0.000 2.563 105 S HA 0.289 4.759 4.470 -0.000 0.000 0.279 105 S C -1.335 173.163 174.600 -0.171 0.000 1.155 105 S CA -0.854 57.248 58.200 -0.162 0.000 0.928 105 S CB 2.449 65.489 63.200 -0.268 0.000 1.107 105 S HN -0.087 nan 8.310 nan 0.000 0.462 106 V N 2.726 122.542 119.914 -0.163 0.000 2.409 106 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 106 V C 0.087 176.229 176.094 0.079 0.000 1.020 106 V CA -0.391 61.923 62.300 0.023 0.000 0.848 106 V CB 1.786 33.640 31.823 0.053 0.000 0.990 106 V HN 0.915 nan 8.190 nan 0.000 0.430 107 T N 4.291 118.967 114.554 0.204 0.000 2.928 107 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 107 T C -0.324 174.413 174.700 0.063 0.000 1.008 107 T CA -0.316 61.902 62.100 0.197 0.000 1.057 107 T CB 1.679 70.732 68.868 0.309 0.000 1.018 107 T HN 0.376 nan 8.240 nan 0.000 0.493 108 V N 4.226 124.135 119.914 -0.009 0.000 2.407 108 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 108 V C -0.308 175.692 176.094 -0.157 0.000 1.018 108 V CA -0.763 61.381 62.300 -0.260 0.000 0.842 108 V CB 1.010 32.543 31.823 -0.483 0.000 0.996 108 V HN 0.674 nan 8.190 nan 0.000 0.426 109 L N 3.088 124.200 121.223 -0.185 0.000 2.352 109 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 109 L C -0.241 176.538 176.870 -0.151 0.000 1.034 109 L CA -0.547 54.221 54.840 -0.121 0.000 0.806 109 L CB 1.705 43.708 42.059 -0.095 0.000 1.244 109 L HN 0.603 nan 8.230 nan 0.000 0.447 110 D N 0.314 120.639 120.400 -0.125 0.000 2.454 110 D HA 0.248 4.888 4.640 -0.000 0.000 0.225 110 D C 0.529 176.716 176.300 -0.187 0.000 1.081 110 D CA -0.513 53.399 54.000 -0.148 0.000 0.864 110 D CB 1.330 42.054 40.800 -0.128 0.000 1.040 110 D HN 0.289 nan 8.370 nan 0.000 0.517 111 V N 1.913 121.693 119.914 -0.222 0.000 3.649 111 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 111 V C 2.016 177.774 176.094 -0.560 0.000 1.281 111 V CA 0.644 62.764 62.300 -0.301 0.000 1.143 111 V CB -0.150 31.541 31.823 -0.220 0.000 0.892 111 V HN 0.512 nan 8.190 nan 0.000 0.441 112 G N 0.365 108.839 108.800 -0.543 0.000 2.697 112 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.223 112 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.223 112 G C 1.217 175.575 174.900 -0.904 0.000 1.083 112 G CA 1.233 45.889 45.100 -0.740 0.000 0.722 112 G HN 0.561 nan 8.290 nan 0.000 0.604 113 D N 0.210 120.197 120.400 -0.688 0.000 2.234 113 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 113 D C 2.780 178.708 176.300 -0.620 0.000 0.962 113 D CA 0.779 54.388 54.000 -0.652 0.000 0.855 113 D CB 0.042 40.624 40.800 -0.363 0.000 0.951 113 D HN 0.307 nan 8.370 nan 0.000 0.500 114 A N 0.378 122.809 122.820 -0.649 0.000 1.902 114 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 114 A C 1.963 179.233 177.584 -0.522 0.000 1.181 114 A CA 1.048 52.747 52.037 -0.563 0.000 0.623 114 A CB -1.232 17.338 19.000 -0.716 0.000 0.818 114 A HN 0.388 nan 8.150 nan 0.000 0.443 115 Y N -0.865 119.025 120.300 -0.684 0.000 2.096 115 Y HA -0.325 4.225 4.550 -0.000 0.000 0.278 115 Y C 2.033 177.952 175.900 0.031 0.000 1.192 115 Y CA 1.009 58.877 58.100 -0.386 0.000 1.143 115 Y CB -0.758 37.548 38.460 -0.258 0.000 0.963 115 Y HN 0.341 nan 8.280 nan 0.000 0.505 116 F N 0.665 120.646 119.950 0.052 0.000 2.649 116 F HA -0.193 4.334 4.527 -0.000 0.000 0.293 116 F C 2.000 177.840 175.800 0.067 0.000 1.210 116 F CA 0.291 58.332 58.000 0.069 0.000 1.486 116 F CB -0.367 38.665 39.000 0.054 0.000 1.121 116 F HN 0.229 nan 8.300 nan 0.000 0.616 117 S N -1.406 114.438 115.700 0.239 0.000 2.545 117 S HA 0.067 4.537 4.470 -0.000 0.000 0.232 117 S C 0.504 175.216 174.600 0.187 0.000 1.070 117 S CA -0.209 58.102 58.200 0.185 0.000 0.923 117 S CB -0.481 62.819 63.200 0.165 0.000 0.806 117 S HN -0.054 nan 8.310 nan 0.000 0.506 118 V N 5.701 125.739 119.914 0.207 0.000 2.439 118 V HA 0.324 4.444 4.120 -0.000 0.000 0.271 118 V C -2.289 173.913 176.094 0.180 0.000 1.040 118 V CA -1.742 60.679 62.300 0.201 0.000 1.002 118 V CB 0.187 32.148 31.823 0.230 0.000 1.000 118 V HN 0.362 nan 8.190 nan 0.000 0.477 119 P HA 0.219 nan 4.420 nan 0.000 0.280 119 P C -0.559 176.836 177.300 0.158 0.000 1.244 119 P CA -0.548 62.640 63.100 0.146 0.000 0.784 119 P CB 1.567 33.339 31.700 0.120 0.000 0.913 120 L N 3.294 124.621 121.223 0.173 0.000 2.397 120 L HA 0.220 4.559 4.340 -0.000 0.000 0.271 120 L C 0.509 177.487 176.870 0.180 0.000 1.148 120 L CA -0.066 54.895 54.840 0.202 0.000 0.825 120 L CB -0.265 41.937 42.059 0.238 0.000 1.117 120 L HN 0.344 nan 8.230 nan 0.000 0.456 121 D N 2.475 122.987 120.400 0.188 0.000 2.658 121 D HA -0.164 4.476 4.640 -0.000 0.000 0.230 121 D C 1.095 177.492 176.300 0.161 0.000 1.118 121 D CA 0.527 54.627 54.000 0.166 0.000 0.848 121 D CB 0.766 41.668 40.800 0.170 0.000 1.160 121 D HN 0.650 nan 8.370 nan 0.000 0.497 122 E N 2.710 122.982 120.200 0.120 0.000 2.233 122 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 122 E C 0.727 177.375 176.600 0.080 0.000 1.004 122 E CA 1.812 58.266 56.400 0.090 0.000 0.819 122 E CB 0.107 29.849 29.700 0.070 0.000 0.738 122 E HN 0.582 nan 8.360 nan 0.000 0.478 123 D N -1.364 119.102 120.400 0.110 0.000 2.301 123 D HA -0.058 4.582 4.640 -0.000 0.000 0.206 123 D C 1.397 177.776 176.300 0.131 0.000 0.979 123 D CA 0.251 54.310 54.000 0.098 0.000 0.874 123 D CB -0.255 40.614 40.800 0.114 0.000 0.968 123 D HN 0.252 nan 8.370 nan 0.000 0.510 124 F N 2.754 122.723 119.950 0.030 0.000 2.367 124 F HA 0.037 4.564 4.527 -0.000 0.000 0.298 124 F C 2.117 177.920 175.800 0.005 0.000 1.094 124 F CA 0.588 58.628 58.000 0.067 0.000 1.409 124 F CB 0.093 39.053 39.000 -0.068 0.000 1.064 124 F HN -0.264 nan 8.300 nan 0.000 0.528 125 R N 1.284 121.753 120.500 -0.053 0.000 2.179 125 R HA -0.308 4.032 4.340 -0.000 0.000 0.238 125 R C 2.232 178.361 176.300 -0.284 0.000 1.119 125 R CA 2.681 58.708 56.100 -0.121 0.000 0.915 125 R CB -1.061 29.231 30.300 -0.013 0.000 0.870 125 R HN 0.365 nan 8.270 nan 0.000 0.432 126 K N -0.305 119.914 120.400 -0.301 0.000 2.317 126 K HA -0.284 4.036 4.320 -0.000 0.000 0.206 126 K C 1.662 177.937 176.600 -0.542 0.000 1.039 126 K CA 2.418 58.476 56.287 -0.382 0.000 0.935 126 K CB -0.639 31.609 32.500 -0.421 0.000 0.733 126 K HN 0.345 nan 8.250 nan 0.000 0.487 127 Y N 1.910 121.839 120.300 -0.619 0.000 2.365 127 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 127 Y C 2.423 178.076 175.900 -0.412 0.000 1.119 127 Y CA 1.233 58.879 58.100 -0.758 0.000 1.203 127 Y CB -0.202 37.525 38.460 -1.222 0.000 1.026 127 Y HN 0.308 nan 8.280 nan 0.000 0.549 128 T N -1.249 113.201 114.554 -0.172 0.000 3.434 128 T HA 0.465 4.815 4.350 -0.000 0.000 0.249 128 T C 0.525 175.409 174.700 0.307 0.000 1.050 128 T CA -0.089 62.181 62.100 0.284 0.000 0.952 128 T CB -0.980 68.116 68.868 0.380 0.000 1.046 128 T HN 0.192 nan 8.240 nan 0.000 0.590 129 A N 1.587 124.443 122.820 0.061 0.000 2.354 129 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 129 A C -0.152 177.385 177.584 -0.080 0.000 1.109 129 A CA -0.931 51.042 52.037 -0.107 0.000 0.800 129 A CB 0.117 19.032 19.000 -0.142 0.000 1.045 129 A HN 0.717 nan 8.150 nan 0.000 0.489 130 F N -0.925 119.006 119.950 -0.031 0.000 2.664 130 F HA 0.870 5.397 4.527 -0.000 0.000 0.329 130 F C -0.297 175.476 175.800 -0.045 0.000 1.090 130 F CA -0.928 57.036 58.000 -0.059 0.000 0.978 130 F CB 1.518 40.464 39.000 -0.089 0.000 1.378 130 F HN 0.313 nan 8.300 nan 0.000 0.495 131 T N 2.224 116.827 114.554 0.082 0.000 2.949 131 T HA 0.503 4.853 4.350 -0.000 0.000 0.300 131 T C -0.612 174.148 174.700 0.101 0.000 0.988 131 T CA -0.416 61.692 62.100 0.012 0.000 0.993 131 T CB 0.993 69.825 68.868 -0.060 0.000 0.984 131 T HN 0.567 nan 8.240 nan 0.000 0.442 132 I N 6.394 127.041 120.570 0.127 0.000 2.396 132 I HA 0.257 4.427 4.170 -0.000 0.000 0.289 132 I C -1.569 174.549 176.117 0.002 0.000 1.056 132 I CA -1.927 59.419 61.300 0.077 0.000 1.365 132 I CB 0.547 38.610 38.000 0.105 0.000 1.407 132 I HN 0.344 nan 8.210 nan 0.000 0.509 133 P HA 0.151 nan 4.420 nan 0.000 0.282 133 P C -0.673 176.603 177.300 -0.041 0.000 1.286 133 P CA -0.316 62.762 63.100 -0.036 0.000 0.777 133 P CB 0.747 32.426 31.700 -0.035 0.000 1.184 134 S N -1.871 113.804 115.700 -0.042 0.000 2.595 134 S HA 0.627 5.097 4.470 -0.000 0.000 0.281 134 S C -0.027 174.549 174.600 -0.040 0.000 1.117 134 S CA -0.974 57.201 58.200 -0.042 0.000 0.873 134 S CB 0.644 63.819 63.200 -0.042 0.000 1.108 134 S HN 0.291 nan 8.310 nan 0.000 0.477 135 I N 1.861 122.407 120.570 -0.039 0.000 2.519 135 I HA 0.283 4.453 4.170 -0.000 0.000 0.287 135 I C 1.258 177.357 176.117 -0.031 0.000 1.047 135 I CA -0.438 60.840 61.300 -0.036 0.000 1.381 135 I CB 0.152 38.130 38.000 -0.035 0.000 1.417 135 I HN 0.945 nan 8.210 nan 0.000 0.540 136 N N 4.622 123.305 118.700 -0.029 0.000 2.710 136 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 136 N C 0.036 175.529 175.510 -0.028 0.000 1.059 136 N CA 0.668 53.702 53.050 -0.026 0.000 0.720 136 N CB -0.533 37.940 38.487 -0.023 0.000 0.983 136 N HN 0.895 nan 8.380 nan 0.000 0.544 137 N N -0.913 117.769 118.700 -0.031 0.000 2.627 137 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 137 N C 0.522 176.012 175.510 -0.034 0.000 1.173 137 N CA 1.731 54.761 53.050 -0.034 0.000 0.741 137 N CB -1.116 37.352 38.487 -0.033 0.000 1.128 137 N HN 0.723 nan 8.380 nan 0.000 0.562 138 E N -0.381 119.799 120.200 -0.032 0.000 2.204 138 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 138 E C 0.235 176.813 176.600 -0.036 0.000 0.989 138 E CA 1.076 57.457 56.400 -0.031 0.000 0.824 138 E CB 0.072 29.755 29.700 -0.028 0.000 0.756 138 E HN 0.414 nan 8.360 nan 0.000 0.477 139 T N 1.647 116.177 114.554 -0.040 0.000 2.876 139 T HA 0.318 4.668 4.350 -0.000 0.000 0.289 139 T C -2.535 172.133 174.700 -0.054 0.000 1.014 139 T CA -1.750 60.322 62.100 -0.046 0.000 0.986 139 T CB 1.887 70.727 68.868 -0.046 0.000 1.021 139 T HN -0.089 nan 8.240 nan 0.000 0.458 140 P HA 0.211 nan 4.420 nan 0.000 0.268 140 P C 0.661 177.913 177.300 -0.080 0.000 1.205 140 P CA -0.097 62.961 63.100 -0.071 0.000 0.771 140 P CB 0.337 31.992 31.700 -0.076 0.000 0.858 141 G N 2.507 111.257 108.800 -0.083 0.000 2.794 141 G HA2 0.175 4.135 3.960 -0.000 0.000 0.249 141 G HA3 0.175 4.135 3.960 -0.000 0.000 0.249 141 G C 0.030 174.857 174.900 -0.123 0.000 1.236 141 G CA -0.605 44.442 45.100 -0.088 0.000 0.880 141 G HN 0.527 nan 8.290 nan 0.000 0.586 142 I N 0.266 120.757 120.570 -0.132 0.000 2.336 142 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 142 I C 0.260 176.189 176.117 -0.313 0.000 0.991 142 I CA -0.391 60.772 61.300 -0.228 0.000 1.227 142 I CB 1.612 39.498 38.000 -0.190 0.000 1.366 142 I HN 0.307 nan 8.210 nan 0.000 0.466 143 R N 5.933 126.169 120.500 -0.440 0.000 2.337 143 R HA 0.499 4.839 4.340 -0.000 0.000 0.319 143 R C -1.577 174.366 176.300 -0.596 0.000 0.954 143 R CA -0.662 55.164 56.100 -0.456 0.000 0.840 143 R CB 1.444 31.557 30.300 -0.312 0.000 1.164 143 R HN 0.422 nan 8.270 nan 0.000 0.472 144 Y N 1.213 121.113 120.300 -0.667 0.000 2.509 144 Y HA 0.281 4.831 4.550 -0.000 0.000 0.341 144 Y C 0.146 175.458 175.900 -0.981 0.000 1.038 144 Y CA -0.798 56.848 58.100 -0.758 0.000 1.089 144 Y CB 2.230 40.243 38.460 -0.745 0.000 1.241 144 Y HN 0.459 nan 8.280 nan 0.000 0.468 145 Q N 0.093 119.665 119.800 -0.381 0.000 2.389 145 Q HA 0.532 4.872 4.340 -0.000 0.000 0.277 145 Q C -1.900 174.012 176.000 -0.147 0.000 1.082 145 Q CA -1.036 54.613 55.803 -0.256 0.000 0.810 145 Q CB 1.761 30.404 28.738 -0.158 0.000 1.374 145 Q HN 0.553 nan 8.270 nan 0.000 0.422 146 Y N 1.187 121.547 120.300 0.100 0.000 2.296 146 Y HA 0.209 4.759 4.550 -0.000 0.000 0.343 146 Y C 0.829 176.760 175.900 0.051 0.000 1.292 146 Y CA 0.286 58.452 58.100 0.109 0.000 1.490 146 Y CB 0.690 39.254 38.460 0.174 0.000 1.359 146 Y HN 0.806 nan 8.280 nan 0.000 0.599 147 N N -0.583 118.285 118.700 0.281 0.000 2.036 147 N HA 0.134 4.874 4.740 -0.000 0.000 0.228 147 N C -1.513 174.100 175.510 0.172 0.000 1.368 147 N CA 0.321 53.471 53.050 0.167 0.000 0.846 147 N CB 1.136 39.683 38.487 0.100 0.000 1.145 147 N HN 0.302 nan 8.380 nan 0.000 0.502 148 V N -1.699 118.342 119.914 0.212 0.000 3.049 148 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 148 V C -0.132 176.076 176.094 0.190 0.000 1.148 148 V CA -1.201 61.214 62.300 0.192 0.000 0.990 148 V CB 1.962 33.886 31.823 0.169 0.000 1.039 148 V HN -0.061 nan 8.190 nan 0.000 0.430 149 L N 2.832 124.169 121.223 0.190 0.000 2.660 149 L HA 0.267 4.607 4.340 -0.000 0.000 0.272 149 L C -2.123 174.811 176.870 0.106 0.000 1.194 149 L CA -0.788 54.128 54.840 0.127 0.000 0.945 149 L CB -0.434 41.589 42.059 -0.060 0.000 1.212 149 L HN 0.480 nan 8.230 nan 0.000 0.490 150 P HA 0.194 nan 4.420 nan 0.000 0.281 150 P C -1.001 176.333 177.300 0.056 0.000 1.249 150 P CA -0.702 62.263 63.100 -0.225 0.000 0.810 150 P CB 0.680 31.727 31.700 -1.087 0.000 1.008 151 Q N 0.483 120.449 119.800 0.276 0.000 2.332 151 Q HA 0.381 4.721 4.340 -0.000 0.000 0.263 151 Q C 1.081 177.241 176.000 0.266 0.000 0.979 151 Q CA 0.766 56.739 55.803 0.284 0.000 0.885 151 Q CB 0.053 28.916 28.738 0.209 0.000 1.218 151 Q HN 0.894 nan 8.270 nan 0.000 0.405 152 G N 2.049 110.979 108.800 0.218 0.000 2.284 152 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 152 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 152 G C -0.736 174.306 174.900 0.236 0.000 1.009 152 G CA -0.224 45.058 45.100 0.303 0.000 0.625 152 G HN 0.669 nan 8.290 nan 0.000 0.501 153 W N 4.195 125.364 121.300 -0.218 0.000 2.342 153 W HA 0.706 5.366 4.660 -0.000 0.000 0.310 153 W C 0.686 177.051 176.519 -0.258 0.000 1.128 153 W CA -1.552 55.527 57.345 -0.443 0.000 1.322 153 W CB 0.402 29.286 29.460 -0.961 0.000 1.251 153 W HN 0.073 nan 8.180 nan 0.000 0.439 154 K N 4.390 124.465 120.400 -0.541 0.000 3.187 154 K HA 0.024 4.344 4.320 -0.000 0.000 0.274 154 K C 1.235 177.272 176.600 -0.939 0.000 0.790 154 K CA 0.691 56.648 56.287 -0.551 0.000 1.041 154 K CB -0.388 31.981 32.500 -0.219 0.000 0.976 154 K HN 0.750 nan 8.250 nan 0.000 0.438 155 G N -1.038 106.671 108.800 -1.818 0.000 2.663 155 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.200 155 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.200 155 G C 1.216 175.332 174.900 -1.306 0.000 1.114 155 G CA -0.253 43.672 45.100 -1.959 0.000 0.861 155 G HN 0.178 nan 8.290 nan 0.000 0.702 156 S N 2.047 117.028 115.700 -1.198 0.000 2.348 156 S HA -0.036 4.434 4.470 -0.000 0.000 0.221 156 S C 0.217 174.379 174.600 -0.730 0.000 1.033 156 S CA 1.609 59.258 58.200 -0.919 0.000 1.010 156 S CB -0.732 61.702 63.200 -1.277 0.000 0.891 156 S HN 0.358 nan 8.310 nan 0.000 0.442 157 P HA -0.184 nan 4.420 nan 0.000 0.215 157 P C 1.359 178.629 177.300 -0.050 0.000 1.163 157 P CA 1.875 64.891 63.100 -0.142 0.000 0.894 157 P CB -0.189 31.466 31.700 -0.075 0.000 0.791 158 A N -0.344 122.408 122.820 -0.113 0.000 1.940 158 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 158 A C 2.455 180.052 177.584 0.022 0.000 1.176 158 A CA 1.667 53.698 52.037 -0.011 0.000 0.631 158 A CB -1.518 17.513 19.000 0.051 0.000 0.814 158 A HN 0.169 nan 8.150 nan 0.000 0.446 159 I N -2.565 118.010 120.570 0.009 0.000 2.193 159 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 159 I C 2.236 178.413 176.117 0.100 0.000 1.084 159 I CA 1.222 62.569 61.300 0.078 0.000 1.365 159 I CB -0.318 37.737 38.000 0.092 0.000 1.064 159 I HN 0.358 nan 8.210 nan 0.000 0.410 160 F N 1.654 121.564 119.950 -0.067 0.000 2.451 160 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 160 F C 2.501 178.318 175.800 0.028 0.000 1.101 160 F CA 1.186 59.193 58.000 0.012 0.000 1.436 160 F CB -0.417 38.643 39.000 0.100 0.000 1.074 160 F HN 0.091 nan 8.300 nan 0.000 0.553 161 Q N -0.396 119.440 119.800 0.060 0.000 2.062 161 Q HA -0.283 4.057 4.340 -0.000 0.000 0.209 161 Q C 2.441 178.373 176.000 -0.114 0.000 0.996 161 Q CA 2.316 58.119 55.803 0.001 0.000 0.859 161 Q CB -0.488 28.264 28.738 0.023 0.000 0.920 161 Q HN 0.416 nan 8.270 nan 0.000 0.415 162 S N -0.459 115.170 115.700 -0.118 0.000 2.456 162 S HA -0.275 4.195 4.470 -0.000 0.000 0.232 162 S C 1.910 176.361 174.600 -0.248 0.000 1.046 162 S CA 1.826 59.940 58.200 -0.143 0.000 1.175 162 S CB -0.830 62.305 63.200 -0.109 0.000 1.129 162 S HN 0.602 nan 8.310 nan 0.000 0.420 163 S N -0.024 115.442 115.700 -0.389 0.000 2.423 163 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 163 S C 1.737 175.971 174.600 -0.610 0.000 1.028 163 S CA 1.781 59.659 58.200 -0.538 0.000 1.000 163 S CB -0.482 62.290 63.200 -0.714 0.000 0.797 163 S HN 0.457 nan 8.310 nan 0.000 0.487 164 M N 2.060 121.278 119.600 -0.636 0.000 2.218 164 M HA -0.083 4.397 4.480 -0.000 0.000 0.262 164 M C 2.388 178.581 176.300 -0.179 0.000 1.081 164 M CA 2.945 58.044 55.300 -0.335 0.000 1.100 164 M CB -1.635 30.904 32.600 -0.102 0.000 1.258 164 M HN 0.492 nan 8.290 nan 0.000 0.438 165 T N -0.962 113.525 114.554 -0.112 0.000 2.693 165 T HA -0.385 3.965 4.350 -0.000 0.000 0.263 165 T C 1.880 176.534 174.700 -0.077 0.000 1.046 165 T CA 2.635 64.700 62.100 -0.060 0.000 1.160 165 T CB -1.084 67.754 68.868 -0.050 0.000 0.853 165 T HN 0.617 nan 8.240 nan 0.000 0.462 166 K N 0.953 121.271 120.400 -0.136 0.000 2.032 166 K HA -0.061 4.259 4.320 -0.000 0.000 0.209 166 K C 2.525 179.015 176.600 -0.184 0.000 1.048 166 K CA 1.836 58.031 56.287 -0.154 0.000 0.927 166 K CB -0.405 31.976 32.500 -0.198 0.000 0.712 166 K HN 0.561 nan 8.250 nan 0.000 0.441 167 I N 1.245 121.673 120.570 -0.237 0.000 2.226 167 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 167 I C 2.357 178.476 176.117 0.003 0.000 1.100 167 I CA 1.036 62.175 61.300 -0.268 0.000 1.374 167 I CB -0.216 37.636 38.000 -0.246 0.000 1.057 167 I HN 0.240 nan 8.210 nan 0.000 0.413 168 L N 0.097 121.337 121.223 0.028 0.000 1.988 168 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 168 L C 2.626 179.589 176.870 0.155 0.000 1.071 168 L CA 1.303 56.215 54.840 0.120 0.000 0.744 168 L CB -0.902 41.188 42.059 0.052 0.000 0.893 168 L HN 0.335 nan 8.230 nan 0.000 0.433 169 E N 0.603 120.851 120.200 0.080 0.000 2.348 169 E HA -0.258 4.092 4.350 -0.000 0.000 0.234 169 E C -1.047 175.606 176.600 0.088 0.000 1.110 169 E CA 2.184 58.625 56.400 0.069 0.000 0.987 169 E CB -1.124 28.589 29.700 0.022 0.000 0.834 169 E HN 0.336 nan 8.360 nan 0.000 0.468 170 P HA 0.027 nan 4.420 nan 0.000 0.249 170 P C 0.106 177.423 177.300 0.027 0.000 1.593 170 P CA 0.352 63.502 63.100 0.084 0.000 0.896 170 P CB -0.488 31.304 31.700 0.152 0.000 1.581 171 F N 0.340 120.208 119.950 -0.137 0.000 2.637 171 F HA 0.274 4.801 4.527 -0.000 0.000 0.342 171 F C 1.528 177.284 175.800 -0.073 0.000 0.822 171 F CA 0.161 58.049 58.000 -0.187 0.000 1.046 171 F CB 0.233 39.058 39.000 -0.291 0.000 0.921 171 F HN -0.354 nan 8.300 nan 0.000 0.649 172 K N 1.130 121.716 120.400 0.311 0.000 2.442 172 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 172 K C 1.694 178.332 176.600 0.063 0.000 1.042 172 K CA 0.748 57.160 56.287 0.209 0.000 0.958 172 K CB 0.120 32.711 32.500 0.152 0.000 0.766 172 K HN 0.307 nan 8.250 nan 0.000 0.474 173 K N 1.568 121.982 120.400 0.023 0.000 2.017 173 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 173 K C 1.869 178.426 176.600 -0.073 0.000 1.035 173 K CA 0.978 57.254 56.287 -0.019 0.000 0.947 173 K CB 0.127 32.621 32.500 -0.010 0.000 0.749 173 K HN 0.008 nan 8.250 nan 0.000 0.443 174 Q N 0.328 120.048 119.800 -0.133 0.000 2.368 174 Q HA -0.064 4.276 4.340 -0.000 0.000 0.210 174 Q C -0.172 175.691 176.000 -0.230 0.000 0.982 174 Q CA 0.724 56.417 55.803 -0.182 0.000 0.884 174 Q CB 0.052 28.645 28.738 -0.242 0.000 0.933 174 Q HN 0.197 nan 8.270 nan 0.000 0.460 175 N N 0.314 118.861 118.700 -0.255 0.000 2.762 175 N HA 0.121 4.861 4.740 -0.000 0.000 0.252 175 N C -2.272 173.202 175.510 -0.060 0.000 1.269 175 N CA -0.910 52.013 53.050 -0.212 0.000 0.799 175 N CB 1.516 39.752 38.487 -0.418 0.000 1.173 175 N HN 0.065 nan 8.380 nan 0.000 0.516 176 P HA 0.081 nan 4.420 nan 0.000 0.240 176 P C 0.278 177.582 177.300 0.006 0.000 1.190 176 P CA 0.690 63.786 63.100 -0.006 0.000 0.781 176 P CB 0.842 32.532 31.700 -0.017 0.000 0.931 177 D N -0.390 120.013 120.400 0.004 0.000 2.327 177 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 177 D C 0.934 177.256 176.300 0.037 0.000 0.989 177 D CA 0.223 54.231 54.000 0.013 0.000 0.873 177 D CB -0.091 40.712 40.800 0.006 0.000 0.955 177 D HN 0.172 nan 8.370 nan 0.000 0.515 178 I N 1.609 122.218 120.570 0.064 0.000 2.496 178 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 178 I C 0.082 176.266 176.117 0.112 0.000 1.080 178 I CA -0.615 60.752 61.300 0.112 0.000 1.404 178 I CB 1.178 39.288 38.000 0.184 0.000 1.403 178 I HN -0.220 nan 8.210 nan 0.000 0.539 179 V N 5.918 125.892 119.914 0.100 0.000 2.427 179 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 179 V C -0.238 175.934 176.094 0.130 0.000 1.034 179 V CA -0.578 61.773 62.300 0.085 0.000 0.893 179 V CB 1.527 33.374 31.823 0.040 0.000 0.982 179 V HN 0.464 nan 8.190 nan 0.000 0.452 180 I N 5.493 126.146 120.570 0.139 0.000 2.411 180 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 180 I C -1.253 175.021 176.117 0.263 0.000 1.012 180 I CA -0.534 60.873 61.300 0.178 0.000 1.119 180 I CB 1.579 39.654 38.000 0.124 0.000 1.261 180 I HN 0.697 nan 8.210 nan 0.000 0.448 181 Y N 6.477 126.871 120.300 0.157 0.000 2.330 181 Y HA 0.365 4.915 4.550 -0.000 0.000 0.336 181 Y C -0.224 175.844 175.900 0.279 0.000 1.036 181 Y CA -1.170 57.037 58.100 0.178 0.000 1.125 181 Y CB 1.511 40.052 38.460 0.135 0.000 1.194 181 Y HN 0.565 nan 8.280 nan 0.000 0.469 182 Q N 5.764 125.694 119.800 0.216 0.000 2.307 182 Q HA 0.308 4.648 4.340 -0.000 0.000 0.262 182 Q C -2.267 173.630 176.000 -0.172 0.000 0.961 182 Q CA -0.704 55.136 55.803 0.062 0.000 0.882 182 Q CB 0.938 29.771 28.738 0.159 0.000 1.264 182 Q HN 0.694 nan 8.270 nan 0.000 0.446 183 Y N 7.457 127.627 120.300 -0.217 0.000 2.609 183 Y HA 0.310 4.860 4.550 -0.000 0.000 0.350 183 Y C -0.166 175.762 175.900 0.047 0.000 1.050 183 Y CA -0.455 57.519 58.100 -0.210 0.000 1.290 183 Y CB 0.022 38.295 38.460 -0.310 0.000 1.094 183 Y HN 1.026 nan 8.280 nan 0.000 0.583 184 M N 0.494 119.997 119.600 -0.160 0.000 7.319 184 M HA -0.377 4.103 4.480 -0.000 0.000 0.290 184 M C 0.172 176.534 176.300 0.104 0.000 0.480 184 M CA 2.031 57.250 55.300 -0.136 0.000 1.311 184 M CB -1.058 31.367 32.600 -0.291 0.000 0.421 184 M HN 0.402 nan 8.290 nan 0.000 0.466 185 D N 1.186 121.641 120.400 0.092 0.000 2.323 185 D HA 0.112 4.752 4.640 -0.000 0.000 0.209 185 D C -0.200 176.071 176.300 -0.048 0.000 0.973 185 D CA 0.986 55.002 54.000 0.027 0.000 0.874 185 D CB 0.050 40.856 40.800 0.011 0.000 0.930 185 D HN 0.338 nan 8.370 nan 0.000 0.521 186 D N -0.049 120.370 120.400 0.031 0.000 2.419 186 D HA 0.317 4.957 4.640 -0.000 0.000 0.234 186 D C -0.554 175.735 176.300 -0.018 0.000 1.014 186 D CA -0.705 53.262 54.000 -0.055 0.000 0.919 186 D CB 2.146 42.848 40.800 -0.164 0.000 1.366 186 D HN -0.172 nan 8.370 nan 0.000 0.490 187 L N 1.047 122.200 121.223 -0.117 0.000 2.317 187 L HA 0.347 4.687 4.340 -0.000 0.000 0.281 187 L C -1.372 175.416 176.870 -0.137 0.000 1.024 187 L CA -0.607 54.223 54.840 -0.017 0.000 0.810 187 L CB 0.760 42.803 42.059 -0.028 0.000 1.240 187 L HN 0.267 nan 8.230 nan 0.000 0.427 188 Y N 3.889 124.233 120.300 0.073 0.000 2.388 188 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 188 Y C -0.262 175.706 175.900 0.112 0.000 0.963 188 Y CA -0.975 57.181 58.100 0.093 0.000 1.240 188 Y CB 1.498 40.035 38.460 0.128 0.000 1.118 188 Y HN 0.227 nan 8.280 nan 0.000 0.484 189 V N 2.389 122.419 119.914 0.195 0.000 2.394 189 V HA 0.807 4.927 4.120 -0.000 0.000 0.282 189 V C 0.518 176.746 176.094 0.223 0.000 1.031 189 V CA -0.802 61.606 62.300 0.180 0.000 0.881 189 V CB 1.180 33.068 31.823 0.108 0.000 0.982 189 V HN 0.871 nan 8.190 nan 0.000 0.451 190 G N 2.826 111.739 108.800 0.190 0.000 2.416 190 G HA2 0.732 4.692 3.960 -0.000 0.000 0.329 190 G HA3 0.732 4.692 3.960 -0.000 0.000 0.329 190 G C -0.468 174.536 174.900 0.173 0.000 1.173 190 G CA -0.221 44.977 45.100 0.163 0.000 0.929 190 G HN 1.118 nan 8.290 nan 0.000 0.475 191 S N -0.128 115.683 115.700 0.184 0.000 2.547 191 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 191 S C -0.845 173.817 174.600 0.104 0.000 1.150 191 S CA -0.847 57.460 58.200 0.179 0.000 0.850 191 S CB 2.338 65.730 63.200 0.320 0.000 1.118 191 S HN 0.405 nan 8.310 nan 0.000 0.461 192 D N 1.268 121.711 120.400 0.072 0.000 2.402 192 D HA 0.248 4.888 4.640 -0.000 0.000 0.216 192 D C 0.347 176.672 176.300 0.041 0.000 1.128 192 D CA 0.037 54.057 54.000 0.034 0.000 0.833 192 D CB 0.237 41.045 40.800 0.014 0.000 0.971 192 D HN 0.471 nan 8.370 nan 0.000 0.503 193 L N 0.990 122.261 121.223 0.080 0.000 2.464 193 L HA 0.123 4.463 4.340 -0.000 0.000 0.264 193 L C 1.173 178.085 176.870 0.069 0.000 1.199 193 L CA -0.383 54.503 54.840 0.077 0.000 0.818 193 L CB 0.537 42.663 42.059 0.110 0.000 1.102 193 L HN -0.047 nan 8.230 nan 0.000 0.473 194 E N 1.483 121.715 120.200 0.053 0.000 2.413 194 E HA -0.071 4.279 4.350 -0.000 0.000 0.263 194 E C 0.905 177.551 176.600 0.078 0.000 1.015 194 E CA -0.057 56.368 56.400 0.041 0.000 0.916 194 E CB 1.037 30.757 29.700 0.033 0.000 0.947 194 E HN 0.628 nan 8.360 nan 0.000 0.440 195 I N 4.802 125.410 120.570 0.063 0.000 2.065 195 I HA -0.355 3.815 4.170 -0.000 0.000 0.236 195 I C 2.027 178.239 176.117 0.158 0.000 1.028 195 I CA 2.588 63.956 61.300 0.113 0.000 1.299 195 I CB -0.767 37.285 38.000 0.086 0.000 1.015 195 I HN 0.844 nan 8.210 nan 0.000 0.396 196 G N -0.604 108.263 108.800 0.111 0.000 2.728 196 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.224 196 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.224 196 G C 1.433 176.395 174.900 0.103 0.000 1.123 196 G CA 1.505 46.666 45.100 0.102 0.000 0.755 196 G HN 0.653 nan 8.290 nan 0.000 0.622 197 Q N -0.881 118.980 119.800 0.102 0.000 1.990 197 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 197 Q C 2.163 178.231 176.000 0.112 0.000 0.980 197 Q CA 1.291 57.146 55.803 0.086 0.000 0.832 197 Q CB -0.389 28.392 28.738 0.073 0.000 0.897 197 Q HN 0.769 nan 8.270 nan 0.000 0.427 198 H N 1.293 120.400 119.070 0.061 0.000 2.517 198 H HA -0.212 4.344 4.556 -0.000 0.000 0.292 198 H C 2.053 177.432 175.328 0.086 0.000 1.062 198 H CA 2.613 58.707 56.048 0.078 0.000 1.117 198 H CB -0.015 29.797 29.762 0.085 0.000 1.415 198 H HN 0.068 nan 8.280 nan 0.000 0.631 199 R N -1.005 119.635 120.500 0.233 0.000 2.227 199 R HA -0.247 4.093 4.340 -0.000 0.000 0.259 199 R C 2.436 178.750 176.300 0.024 0.000 1.139 199 R CA 2.316 58.499 56.100 0.138 0.000 0.969 199 R CB -1.403 29.001 30.300 0.174 0.000 0.903 199 R HN 0.489 nan 8.270 nan 0.000 0.452 200 T N 0.949 115.527 114.554 0.040 0.000 2.737 200 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 200 T C 1.773 176.483 174.700 0.016 0.000 1.038 200 T CA 1.603 63.720 62.100 0.029 0.000 1.144 200 T CB -0.173 68.717 68.868 0.036 0.000 0.866 200 T HN 0.119 nan 8.240 nan 0.000 0.434 201 K N 1.106 121.503 120.400 -0.005 0.000 2.113 201 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 201 K C 1.941 178.579 176.600 0.063 0.000 1.047 201 K CA 1.054 57.356 56.287 0.026 0.000 0.928 201 K CB -0.688 31.811 32.500 -0.002 0.000 0.716 201 K HN 0.223 nan 8.250 nan 0.000 0.446 202 I N 0.693 121.205 120.570 -0.096 0.000 2.113 202 I HA -0.206 3.964 4.170 -0.000 0.000 0.238 202 I C 2.242 178.360 176.117 0.001 0.000 1.070 202 I CA 1.559 62.807 61.300 -0.086 0.000 1.332 202 I CB -1.230 36.677 38.000 -0.155 0.000 1.044 202 I HN 0.336 nan 8.210 nan 0.000 0.402 203 E N 1.077 121.284 120.200 0.011 0.000 2.204 203 E HA -0.263 4.086 4.350 -0.000 0.000 0.195 203 E C 2.124 178.765 176.600 0.069 0.000 0.990 203 E CA 1.337 57.753 56.400 0.026 0.000 0.821 203 E CB -0.158 29.552 29.700 0.017 0.000 0.750 203 E HN 0.449 nan 8.360 nan 0.000 0.477 204 E N -0.520 119.745 120.200 0.109 0.000 2.153 204 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 204 E C 1.843 178.631 176.600 0.314 0.000 0.988 204 E CA 0.972 57.479 56.400 0.178 0.000 0.811 204 E CB -0.027 29.770 29.700 0.162 0.000 0.746 204 E HN 0.344 nan 8.360 nan 0.000 0.466 205 L N 1.045 122.425 121.223 0.261 0.000 2.084 205 L HA -0.029 4.311 4.340 -0.000 0.000 0.202 205 L C 2.191 179.072 176.870 0.019 0.000 1.074 205 L CA 1.395 56.242 54.840 0.012 0.000 0.757 205 L CB -0.482 41.366 42.059 -0.351 0.000 0.918 205 L HN -0.057 nan 8.230 nan 0.000 0.444 206 R N -0.334 120.168 120.500 0.002 0.000 2.140 206 R HA -0.277 4.063 4.340 -0.000 0.000 0.250 206 R C 2.232 178.546 176.300 0.024 0.000 1.150 206 R CA 2.264 58.362 56.100 -0.004 0.000 0.966 206 R CB -0.712 29.583 30.300 -0.009 0.000 0.869 206 R HN 0.531 nan 8.270 nan 0.000 0.445 207 Q N -1.142 118.695 119.800 0.062 0.000 2.245 207 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 207 Q C 1.875 177.933 176.000 0.097 0.000 0.955 207 Q CA 1.172 57.011 55.803 0.060 0.000 0.870 207 Q CB -0.101 28.672 28.738 0.059 0.000 0.945 207 Q HN 0.447 nan 8.270 nan 0.000 0.461 208 H N 0.100 119.218 119.070 0.080 0.000 2.326 208 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 208 H C 1.531 176.968 175.328 0.182 0.000 1.081 208 H CA 1.675 57.811 56.048 0.146 0.000 1.334 208 H CB -0.162 29.728 29.762 0.214 0.000 1.385 208 H HN 0.170 nan 8.280 nan 0.000 0.504 209 L N -0.487 120.683 121.223 -0.089 0.000 1.989 209 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 209 L C 2.574 179.437 176.870 -0.012 0.000 1.071 209 L CA 1.268 56.050 54.840 -0.097 0.000 0.749 209 L CB -0.714 41.314 42.059 -0.052 0.000 0.890 209 L HN 0.306 nan 8.230 nan 0.000 0.431 210 L N 1.173 122.391 121.223 -0.008 0.000 1.990 210 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 210 L C 2.643 179.512 176.870 -0.003 0.000 1.072 210 L CA 1.915 56.754 54.840 -0.002 0.000 0.755 210 L CB -0.651 41.402 42.059 -0.011 0.000 0.889 210 L HN 0.311 nan 8.230 nan 0.000 0.432 211 R N -2.048 118.422 120.500 -0.049 0.000 2.362 211 R HA -0.129 4.211 4.340 -0.000 0.000 0.204 211 R C 0.247 176.423 176.300 -0.207 0.000 1.088 211 R CA 0.788 56.799 56.100 -0.148 0.000 1.121 211 R CB -1.014 29.155 30.300 -0.219 0.000 0.954 211 R HN 0.576 nan 8.270 nan 0.000 0.478 212 W N -0.217 121.027 121.300 -0.094 0.000 1.232 212 W HA 0.293 4.953 4.660 -0.000 0.000 0.294 212 W C 0.575 177.063 176.519 -0.051 0.000 0.854 212 W CA -0.239 57.050 57.345 -0.094 0.000 2.354 212 W CB 1.463 30.799 29.460 -0.207 0.000 1.496 212 W HN 0.411 nan 8.180 nan 0.000 0.511 213 G N 0.687 109.620 108.800 0.221 0.000 3.329 213 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 213 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 213 G C 0.371 175.321 174.900 0.084 0.000 1.358 213 G CA 0.255 45.444 45.100 0.149 0.000 0.856 213 G HN 0.078 nan 8.290 nan 0.000 0.551 214 L N 2.538 123.807 121.223 0.077 0.000 2.525 214 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 214 L C 0.369 177.226 176.870 -0.021 0.000 1.218 214 L CA 0.867 55.714 54.840 0.011 0.000 0.878 214 L CB 0.283 42.350 42.059 0.012 0.000 1.127 214 L HN 0.458 nan 8.230 nan 0.000 0.492 215 T N -0.844 113.673 114.554 -0.061 0.000 2.815 215 T HA 0.447 4.797 4.350 -0.000 0.000 0.289 215 T C 0.004 174.652 174.700 -0.088 0.000 1.000 215 T CA -0.862 61.201 62.100 -0.061 0.000 0.958 215 T CB 1.304 70.141 68.868 -0.052 0.000 0.944 215 T HN 0.644 nan 8.240 nan 0.000 0.442 216 T N 1.079 115.590 114.554 -0.072 0.000 2.749 216 T HA 0.432 4.782 4.350 -0.000 0.000 0.287 216 T C -1.457 173.204 174.700 -0.064 0.000 0.970 216 T CA -1.775 60.278 62.100 -0.079 0.000 0.980 216 T CB 1.513 70.340 68.868 -0.068 0.000 0.924 216 T HN 0.308 nan 8.240 nan 0.000 0.456 217 P HA 0.015 nan 4.420 nan 0.000 0.222 217 P C -0.117 177.156 177.300 -0.045 0.000 1.153 217 P CA 0.384 63.452 63.100 -0.054 0.000 0.798 217 P CB -0.191 31.475 31.700 -0.057 0.000 0.796 218 D N 1.700 122.075 120.400 -0.043 0.000 2.985 218 D HA -0.083 4.557 4.640 -0.000 0.000 0.253 218 D C 0.457 176.739 176.300 -0.030 0.000 1.282 218 D CA 0.949 54.934 54.000 -0.025 0.000 1.560 218 D CB -0.752 40.037 40.800 -0.018 0.000 1.171 218 D HN 0.287 nan 8.370 nan 0.000 0.537 219 K N 1.058 121.434 120.400 -0.040 0.000 2.972 219 K HA 0.096 4.416 4.320 -0.000 0.000 0.209 219 K C 0.993 177.545 176.600 -0.080 0.000 1.128 219 K CA -0.421 55.821 56.287 -0.075 0.000 1.024 219 K CB 0.678 33.136 32.500 -0.071 0.000 0.754 219 K HN 0.025 nan 8.250 nan 0.000 0.454 220 K N 1.045 121.439 120.400 -0.010 0.000 2.303 220 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 220 K C 0.839 177.544 176.600 0.175 0.000 1.035 220 K CA 1.940 58.294 56.287 0.111 0.000 0.934 220 K CB -0.425 32.247 32.500 0.287 0.000 0.759 220 K HN 0.575 nan 8.250 nan 0.000 0.490 221 H N -3.697 115.352 119.070 -0.034 0.000 2.865 221 H HA 0.314 4.870 4.556 -0.000 0.000 0.265 221 H C -1.094 174.217 175.328 -0.028 0.000 1.477 221 H CA -0.922 55.100 56.048 -0.044 0.000 1.157 221 H CB 0.979 30.705 29.762 -0.059 0.000 1.858 221 H HN -0.027 nan 8.280 nan 0.000 0.594 222 Q N -0.409 119.386 119.800 -0.008 0.000 2.991 222 Q HA 0.284 4.624 4.340 -0.000 0.000 0.322 222 Q C 0.532 176.577 176.000 0.076 0.000 0.978 222 Q CA -0.928 54.854 55.803 -0.036 0.000 0.787 222 Q CB 2.038 30.759 28.738 -0.030 0.000 1.492 222 Q HN 0.448 nan 8.270 nan 0.000 0.498 223 K N 0.552 120.975 120.400 0.038 0.000 2.206 223 K HA -0.207 4.113 4.320 -0.000 0.000 0.211 223 K C -0.186 176.445 176.600 0.052 0.000 1.047 223 K CA 1.654 57.970 56.287 0.048 0.000 0.933 223 K CB -0.374 32.139 32.500 0.023 0.000 0.721 223 K HN 0.481 nan 8.250 nan 0.000 0.471 224 E N 1.871 122.095 120.200 0.039 0.000 2.166 224 E HA 0.058 4.408 4.350 -0.000 0.000 0.279 224 E C -2.189 174.413 176.600 0.004 0.000 1.095 224 E CA -1.387 55.023 56.400 0.016 0.000 0.888 224 E CB 0.589 30.290 29.700 0.002 0.000 1.041 224 E HN 0.119 nan 8.360 nan 0.000 0.414 225 P HA 0.169 nan 4.420 nan 0.000 0.238 225 P C -2.452 174.773 177.300 -0.125 0.000 1.758 225 P CA -1.702 61.335 63.100 -0.106 0.000 1.142 225 P CB 0.403 32.049 31.700 -0.090 0.000 1.722 226 P HA 0.044 nan 4.420 nan 0.000 0.225 226 P C 0.396 177.409 177.300 -0.478 0.000 1.768 226 P CA -0.690 62.286 63.100 -0.206 0.000 0.943 226 P CB -1.273 30.265 31.700 -0.269 0.000 1.936 227 F N -2.204 117.538 119.950 -0.345 0.000 2.978 227 F HA -0.238 4.289 4.527 -0.000 0.000 0.248 227 F C -0.890 174.462 175.800 -0.746 0.000 0.994 227 F CA -0.272 57.397 58.000 -0.552 0.000 0.849 227 F CB -2.263 36.517 39.000 -0.366 0.000 0.737 227 F HN 0.110 nan 8.300 nan 0.000 0.800 228 L N 2.306 123.066 121.223 -0.773 0.000 2.262 228 L HA 0.490 4.829 4.340 -0.000 0.000 0.288 228 L C -0.372 176.130 176.870 -0.614 0.000 1.035 228 L CA -1.297 53.142 54.840 -0.669 0.000 0.820 228 L CB 0.348 42.122 42.059 -0.475 0.000 1.204 228 L HN 0.291 nan 8.230 nan 0.000 0.424 229 W N 6.413 127.622 121.300 -0.151 0.000 2.397 229 W HA 0.154 4.814 4.660 -0.000 0.000 0.327 229 W C 0.874 177.329 176.519 -0.106 0.000 1.421 229 W CA -0.725 56.553 57.345 -0.112 0.000 1.288 229 W CB 0.252 29.676 29.460 -0.059 0.000 1.312 229 W HN 0.394 nan 8.180 nan 0.000 0.559 230 M N 2.824 122.567 119.600 0.238 0.000 2.224 230 M HA -0.043 4.437 4.480 -0.000 0.000 0.297 230 M C 1.462 177.880 176.300 0.196 0.000 1.047 230 M CA 0.849 56.296 55.300 0.244 0.000 1.125 230 M CB -0.271 32.508 32.600 0.298 0.000 1.413 230 M HN 0.702 nan 8.290 nan 0.000 0.431 231 G N 0.741 109.658 108.800 0.195 0.000 3.185 231 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.230 231 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.230 231 G C -0.633 174.351 174.900 0.140 0.000 1.240 231 G CA -0.304 44.885 45.100 0.148 0.000 0.859 231 G HN 0.696 nan 8.290 nan 0.000 0.589 232 Y N 0.988 121.326 120.300 0.063 0.000 2.828 232 Y HA 0.118 4.668 4.550 -0.000 0.000 0.359 232 Y C 1.076 176.996 175.900 0.033 0.000 1.258 232 Y CA 0.389 58.519 58.100 0.050 0.000 1.652 232 Y CB -0.109 38.370 38.460 0.032 0.000 1.232 232 Y HN 0.425 nan 8.280 nan 0.000 0.513 233 E N 6.469 126.799 120.200 0.216 0.000 2.489 233 E HA 0.277 4.627 4.350 -0.000 0.000 0.232 233 E C -0.817 175.640 176.600 -0.238 0.000 0.990 233 E CA -0.354 56.043 56.400 -0.006 0.000 0.768 233 E CB 0.759 30.451 29.700 -0.013 0.000 1.270 233 E HN 0.525 nan 8.360 nan 0.000 0.423 234 L N 1.887 123.009 121.223 -0.169 0.000 2.456 234 L HA 0.384 4.724 4.340 -0.000 0.000 0.257 234 L C 0.408 176.817 176.870 -0.768 0.000 1.162 234 L CA -0.683 54.021 54.840 -0.226 0.000 0.808 234 L CB 0.491 42.572 42.059 0.037 0.000 1.136 234 L HN 0.465 nan 8.230 nan 0.000 0.466 235 H N 1.124 119.936 119.070 -0.431 0.000 2.488 235 H HA 0.165 4.721 4.556 -0.000 0.000 0.237 235 H C -1.986 172.785 175.328 -0.929 0.000 1.395 235 H CA -1.506 54.257 56.048 -0.476 0.000 1.491 235 H CB 0.853 30.497 29.762 -0.198 0.000 1.567 235 H HN 0.406 nan 8.280 nan 0.000 0.508 236 P HA -0.116 nan 4.420 nan 0.000 0.228 236 P C 0.432 177.436 177.300 -0.494 0.000 1.151 236 P CA 0.848 63.109 63.100 -1.400 0.000 0.770 236 P CB 0.173 31.239 31.700 -1.057 0.000 0.786 237 D N -0.860 119.380 120.400 -0.266 0.000 2.319 237 D HA -0.003 4.637 4.640 -0.000 0.000 0.230 237 D C 1.063 177.361 176.300 -0.004 0.000 1.094 237 D CA 0.183 54.125 54.000 -0.096 0.000 0.856 237 D CB -0.249 40.505 40.800 -0.077 0.000 0.915 237 D HN 0.186 nan 8.370 nan 0.000 0.517 238 K N -0.725 119.706 120.400 0.050 0.000 2.483 238 K HA 0.122 4.442 4.320 -0.000 0.000 0.206 238 K C -0.099 176.757 176.600 0.426 0.000 1.086 238 K CA -0.427 55.972 56.287 0.188 0.000 1.052 238 K CB 0.429 33.038 32.500 0.182 0.000 0.904 238 K HN 0.185 nan 8.250 nan 0.000 0.557 239 W N 4.279 125.604 121.300 0.042 0.000 1.830 239 W HA -0.000 4.660 4.660 -0.000 0.000 0.461 239 W C 0.616 177.155 176.519 0.033 0.000 0.613 239 W CA -0.257 57.114 57.345 0.043 0.000 2.422 239 W CB -0.081 29.389 29.460 0.018 0.000 1.059 239 W HN 0.049 nan 8.180 nan 0.000 0.479 240 T N -3.053 111.647 114.554 0.243 0.000 2.852 240 T HA 0.375 4.725 4.350 -0.000 0.000 0.281 240 T C 0.465 175.224 174.700 0.099 0.000 0.993 240 T CA -0.843 61.343 62.100 0.143 0.000 0.933 240 T CB 1.074 70.009 68.868 0.113 0.000 1.187 240 T HN -0.206 nan 8.240 nan 0.000 0.559 241 V N 2.539 122.503 119.914 0.084 0.000 2.872 241 V HA 0.227 4.347 4.120 -0.000 0.000 0.307 241 V C 0.723 176.854 176.094 0.061 0.000 1.072 241 V CA -0.416 61.929 62.300 0.074 0.000 1.148 241 V CB 0.014 31.886 31.823 0.081 0.000 0.954 241 V HN 1.064 nan 8.190 nan 0.000 0.490 242 Q N 6.450 126.282 119.800 0.053 0.000 2.249 242 Q HA 0.581 4.921 4.340 -0.000 0.000 0.226 242 Q C -2.440 173.606 176.000 0.077 0.000 0.983 242 Q CA -1.633 54.198 55.803 0.046 0.000 0.930 242 Q CB -0.071 28.674 28.738 0.012 0.000 1.193 242 Q HN 0.572 nan 8.270 nan 0.000 0.508 243 P HA 0.283 nan 4.420 nan 0.000 0.297 243 P C -1.406 175.959 177.300 0.109 0.000 1.331 243 P CA -0.440 62.713 63.100 0.087 0.000 0.803 243 P CB 0.757 32.500 31.700 0.071 0.000 0.929 244 I N 5.132 125.772 120.570 0.117 0.000 2.412 244 I HA 0.164 4.334 4.170 -0.000 0.000 0.279 244 I C -1.045 175.132 176.117 0.100 0.000 1.063 244 I CA -1.062 60.314 61.300 0.127 0.000 1.193 244 I CB 0.696 38.791 38.000 0.159 0.000 1.370 244 I HN -0.003 nan 8.210 nan 0.000 0.479 245 V N 7.853 127.821 119.914 0.090 0.000 2.383 245 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 245 V C 0.482 176.620 176.094 0.074 0.000 1.036 245 V CA -0.685 61.661 62.300 0.077 0.000 0.889 245 V CB 0.929 32.796 31.823 0.073 0.000 0.985 245 V HN 0.500 nan 8.190 nan 0.000 0.459 246 L N 6.338 127.606 121.223 0.075 0.000 2.421 246 L HA 0.567 4.907 4.340 -0.000 0.000 0.263 246 L C -2.251 174.696 176.870 0.130 0.000 1.122 246 L CA -1.632 53.265 54.840 0.096 0.000 0.804 246 L CB 0.932 43.051 42.059 0.100 0.000 1.150 246 L HN 0.434 nan 8.230 nan 0.000 0.457 247 P HA 0.256 nan 4.420 nan 0.000 0.301 247 P C -1.204 176.176 177.300 0.133 0.000 1.337 247 P CA -0.675 62.529 63.100 0.174 0.000 0.889 247 P CB 1.284 33.109 31.700 0.209 0.000 1.050 248 E N 3.065 123.258 120.200 -0.011 0.000 2.105 248 E HA 0.123 4.473 4.350 -0.000 0.000 0.285 248 E C -0.621 175.806 176.600 -0.288 0.000 1.055 248 E CA -0.253 56.056 56.400 -0.152 0.000 0.843 248 E CB 0.392 30.033 29.700 -0.099 0.000 1.067 248 E HN 0.264 nan 8.360 nan 0.000 0.398 249 K N 3.375 123.370 120.400 -0.675 0.000 2.123 249 K HA 0.128 4.448 4.320 -0.000 0.000 0.259 249 K C 0.066 176.376 176.600 -0.484 0.000 0.960 249 K CA -0.519 55.414 56.287 -0.591 0.000 0.872 249 K CB 1.243 33.311 32.500 -0.720 0.000 1.079 249 K HN 0.442 nan 8.250 nan 0.000 0.440 250 D N 0.271 120.520 120.400 -0.252 0.000 2.092 250 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 250 D C 0.211 176.402 176.300 -0.182 0.000 0.994 250 D CA 1.399 55.296 54.000 -0.172 0.000 0.828 250 D CB 0.171 40.918 40.800 -0.089 0.000 0.963 250 D HN 0.459 nan 8.370 nan 0.000 0.450 251 S N -1.574 114.051 115.700 -0.126 0.000 2.526 251 S HA 0.476 4.946 4.470 -0.000 0.000 0.293 251 S C -1.339 173.346 174.600 0.141 0.000 1.092 251 S CA -1.040 57.143 58.200 -0.027 0.000 0.980 251 S CB 1.252 64.469 63.200 0.028 0.000 1.048 251 S HN 0.269 nan 8.310 nan 0.000 0.483 252 W N 1.872 123.171 121.300 -0.001 0.000 2.520 252 W HA 0.538 5.198 4.660 0.000 0.000 0.323 252 W C 0.193 176.711 176.519 -0.001 0.000 1.062 252 W CA -0.786 56.558 57.345 -0.002 0.000 1.215 252 W CB 2.337 31.795 29.460 -0.004 0.000 1.340 252 W HN 0.889 nan 8.180 nan 0.000 0.516 253 T N -1.169 113.511 114.554 0.209 0.000 2.924 253 T HA 0.252 4.602 4.350 -0.000 0.000 0.291 253 T C 0.671 175.358 174.700 -0.022 0.000 1.045 253 T CA -0.814 61.333 62.100 0.077 0.000 1.015 253 T CB 1.480 70.387 68.868 0.065 0.000 1.103 253 T HN 0.198 nan 8.240 nan 0.000 0.496 254 V N 1.603 121.505 119.914 -0.020 0.000 2.277 254 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 254 V C 2.880 178.925 176.094 -0.081 0.000 1.067 254 V CA 2.450 64.720 62.300 -0.051 0.000 1.047 254 V CB -1.160 30.646 31.823 -0.027 0.000 0.649 254 V HN 0.984 nan 8.190 nan 0.000 0.447 255 N N 0.227 118.893 118.700 -0.057 0.000 2.013 255 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 255 N C 1.675 177.117 175.510 -0.114 0.000 1.051 255 N CA 2.109 55.122 53.050 -0.062 0.000 0.851 255 N CB -0.488 37.983 38.487 -0.027 0.000 1.044 255 N HN 0.506 nan 8.380 nan 0.000 0.422 256 D N 1.003 121.328 120.400 -0.125 0.000 2.126 256 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 256 D C 1.950 177.974 176.300 -0.460 0.000 1.001 256 D CA 1.046 54.906 54.000 -0.234 0.000 0.841 256 D CB -0.369 40.334 40.800 -0.163 0.000 0.949 256 D HN 0.432 nan 8.370 nan 0.000 0.446 257 I N 0.429 120.683 120.570 -0.527 0.000 2.493 257 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 257 I C 2.250 178.181 176.117 -0.311 0.000 1.160 257 I CA 0.950 61.914 61.300 -0.561 0.000 1.445 257 I CB 0.034 37.749 38.000 -0.474 0.000 1.086 257 I HN -0.002 nan 8.210 nan 0.000 0.433 258 Q N 1.010 120.682 119.800 -0.213 0.000 1.975 258 Q HA -0.257 4.083 4.340 -0.000 0.000 0.205 258 Q C 2.182 178.105 176.000 -0.128 0.000 0.990 258 Q CA 2.309 58.031 55.803 -0.136 0.000 0.845 258 Q CB -0.078 28.605 28.738 -0.091 0.000 0.913 258 Q HN 0.535 nan 8.270 nan 0.000 0.420 259 K N 0.506 120.832 120.400 -0.123 0.000 2.001 259 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 259 K C 2.131 178.656 176.600 -0.124 0.000 1.050 259 K CA 1.423 57.654 56.287 -0.095 0.000 0.934 259 K CB -0.563 31.892 32.500 -0.076 0.000 0.718 259 K HN 0.084 nan 8.250 nan 0.000 0.443 260 L N 1.676 122.785 121.223 -0.191 0.000 2.064 260 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 260 L C 2.080 178.847 176.870 -0.171 0.000 1.077 260 L CA 1.640 56.357 54.840 -0.205 0.000 0.766 260 L CB -0.428 41.419 42.059 -0.353 0.000 0.890 260 L HN 0.006 nan 8.230 nan 0.000 0.435 261 V N 0.005 119.819 119.914 -0.167 0.000 2.407 261 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 261 V C 2.574 178.600 176.094 -0.113 0.000 1.055 261 V CA 1.704 63.925 62.300 -0.133 0.000 1.049 261 V CB -1.607 30.147 31.823 -0.116 0.000 0.662 261 V HN 0.675 nan 8.190 nan 0.000 0.455 262 G N 0.012 108.758 108.800 -0.091 0.000 2.484 262 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 262 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 262 G C 1.572 176.417 174.900 -0.092 0.000 1.219 262 G CA 0.799 45.868 45.100 -0.053 0.000 0.791 262 G HN 0.374 nan 8.290 nan 0.000 0.550 263 K N 0.494 120.817 120.400 -0.129 0.000 2.013 263 K HA -0.202 4.118 4.320 -0.000 0.000 0.225 263 K C 2.556 178.909 176.600 -0.411 0.000 1.056 263 K CA 1.674 57.804 56.287 -0.262 0.000 0.971 263 K CB -1.189 31.176 32.500 -0.225 0.000 0.731 263 K HN 0.367 nan 8.250 nan 0.000 0.450 264 L N 1.536 122.579 121.223 -0.301 0.000 2.051 264 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 264 L C 2.564 179.264 176.870 -0.284 0.000 1.076 264 L CA 1.467 56.139 54.840 -0.280 0.000 0.758 264 L CB -0.811 41.144 42.059 -0.173 0.000 0.890 264 L HN 0.364 nan 8.230 nan 0.000 0.433 265 N N -0.425 118.147 118.700 -0.214 0.000 2.094 265 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 265 N C 1.775 177.110 175.510 -0.291 0.000 1.023 265 N CA 1.923 54.853 53.050 -0.200 0.000 0.857 265 N CB -0.174 38.253 38.487 -0.100 0.000 1.013 265 N HN 0.412 nan 8.380 nan 0.000 0.426 266 W N 0.917 122.055 121.300 -0.269 0.000 2.812 266 W HA 0.354 5.014 4.660 -0.000 0.000 0.263 266 W C 2.392 178.690 176.519 -0.368 0.000 1.284 266 W CA 0.610 57.837 57.345 -0.196 0.000 1.430 266 W CB -0.166 29.335 29.460 0.068 0.000 1.088 266 W HN 0.114 nan 8.180 nan 0.000 0.623 267 A N 0.440 122.809 122.820 -0.751 0.000 2.042 267 A HA -0.342 3.978 4.320 -0.000 0.000 0.222 267 A C 2.093 179.485 177.584 -0.319 0.000 1.167 267 A CA 2.514 54.113 52.037 -0.731 0.000 0.649 267 A CB -1.393 17.168 19.000 -0.732 0.000 0.809 267 A HN 0.344 nan 8.150 nan 0.000 0.457 268 S N -0.765 114.693 115.700 -0.403 0.000 2.429 268 S HA -0.360 4.110 4.470 -0.000 0.000 0.251 268 S C 1.509 175.869 174.600 -0.401 0.000 1.104 268 S CA 2.070 60.017 58.200 -0.422 0.000 1.130 268 S CB -0.525 62.307 63.200 -0.613 0.000 1.000 268 S HN 0.560 nan 8.310 nan 0.000 0.449 269 Q N 0.373 119.824 119.800 -0.580 0.000 2.222 269 Q HA 0.578 4.918 4.340 -0.000 0.000 0.206 269 Q C 1.528 177.434 176.000 -0.156 0.000 0.877 269 Q CA 0.668 56.194 55.803 -0.462 0.000 0.958 269 Q CB 0.031 28.288 28.738 -0.802 0.000 1.075 269 Q HN 0.832 nan 8.270 nan 0.000 0.483 270 I N -1.941 118.656 120.570 0.046 0.000 2.947 270 I HA 0.156 4.326 4.170 -0.000 0.000 0.263 270 I C 0.032 176.300 176.117 0.252 0.000 1.130 270 I CA 0.815 62.231 61.300 0.194 0.000 1.448 270 I CB 0.010 38.045 38.000 0.059 0.000 1.222 270 I HN 0.005 nan 8.210 nan 0.000 0.453 271 Y N 1.491 121.862 120.300 0.118 0.000 2.426 271 Y HA 0.530 5.080 4.550 -0.000 0.000 0.325 271 Y C -2.125 173.770 175.900 -0.009 0.000 0.989 271 Y CA -3.937 54.205 58.100 0.070 0.000 1.284 271 Y CB 0.377 38.871 38.460 0.058 0.000 1.104 271 Y HN 0.127 nan 8.280 nan 0.000 0.481 272 P HA -0.026 nan 4.420 nan 0.000 0.236 272 P C 0.889 178.184 177.300 -0.009 0.000 1.172 272 P CA 0.866 63.965 63.100 -0.001 0.000 0.759 272 P CB 0.262 31.959 31.700 -0.006 0.000 0.843 273 G N 0.014 108.835 108.800 0.036 0.000 4.125 273 G HA2 0.388 4.348 3.960 -0.000 0.000 0.301 273 G HA3 0.388 4.348 3.960 -0.000 0.000 0.301 273 G C 0.038 174.944 174.900 0.010 0.000 1.273 273 G CA -0.216 44.889 45.100 0.007 0.000 1.095 273 G HN 0.182 nan 8.290 nan 0.000 0.582 274 I N 0.428 120.996 120.570 -0.004 0.000 2.404 274 I HA 0.372 4.542 4.170 -0.000 0.000 0.293 274 I C -0.394 175.692 176.117 -0.053 0.000 0.992 274 I CA -0.746 60.545 61.300 -0.015 0.000 1.149 274 I CB 2.233 40.224 38.000 -0.014 0.000 1.315 274 I HN -0.092 nan 8.210 nan 0.000 0.446 275 K N 4.962 125.336 120.400 -0.044 0.000 2.323 275 K HA 0.392 4.712 4.320 -0.000 0.000 0.259 275 K C 0.463 177.031 176.600 -0.054 0.000 0.947 275 K CA -0.498 55.758 56.287 -0.052 0.000 0.819 275 K CB 2.676 35.153 32.500 -0.039 0.000 1.109 275 K HN 0.533 nan 8.250 nan 0.000 0.429 276 V N -0.132 119.743 119.914 -0.066 0.000 3.048 276 V HA -0.063 4.057 4.120 -0.000 0.000 0.241 276 V C 1.804 177.865 176.094 -0.054 0.000 1.129 276 V CA -0.067 62.193 62.300 -0.067 0.000 1.128 276 V CB -0.271 31.500 31.823 -0.087 0.000 0.849 276 V HN 0.693 nan 8.190 nan 0.000 0.475 277 R N 1.802 122.270 120.500 -0.052 0.000 2.270 277 R HA -0.381 3.959 4.340 -0.000 0.000 0.260 277 R C 2.050 178.329 176.300 -0.034 0.000 1.127 277 R CA 2.646 58.721 56.100 -0.042 0.000 0.969 277 R CB -1.663 28.614 30.300 -0.038 0.000 0.918 277 R HN 0.642 nan 8.270 nan 0.000 0.455 278 Q N 0.738 120.521 119.800 -0.028 0.000 2.226 278 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 278 Q C 2.105 178.093 176.000 -0.020 0.000 0.975 278 Q CA 1.221 57.012 55.803 -0.019 0.000 0.866 278 Q CB -0.012 28.719 28.738 -0.012 0.000 0.915 278 Q HN 0.552 nan 8.270 nan 0.000 0.440 279 L N -0.825 120.379 121.223 -0.032 0.000 2.189 279 L HA 0.009 4.349 4.340 -0.000 0.000 0.199 279 L C 2.080 178.918 176.870 -0.054 0.000 1.074 279 L CA 0.945 55.759 54.840 -0.044 0.000 0.783 279 L CB -0.401 41.620 42.059 -0.062 0.000 0.955 279 L HN 0.313 nan 8.230 nan 0.000 0.460 280 S N 0.403 116.069 115.700 -0.057 0.000 2.559 280 S HA -0.213 4.257 4.470 -0.000 0.000 0.250 280 S C 1.597 176.172 174.600 -0.041 0.000 0.977 280 S CA 1.315 59.482 58.200 -0.055 0.000 0.958 280 S CB -0.511 62.657 63.200 -0.054 0.000 0.751 280 S HN 0.560 nan 8.310 nan 0.000 0.534 281 K N -0.029 120.350 120.400 -0.034 0.000 2.262 281 K HA 0.250 4.570 4.320 -0.000 0.000 0.200 281 K C 1.793 178.380 176.600 -0.023 0.000 1.049 281 K CA 0.260 56.532 56.287 -0.025 0.000 0.979 281 K CB -0.369 32.119 32.500 -0.019 0.000 0.773 281 K HN 0.294 nan 8.250 nan 0.000 0.474 282 L N 1.367 122.574 121.223 -0.027 0.000 2.552 282 L HA 0.185 4.525 4.340 -0.000 0.000 0.227 282 L C 1.310 178.163 176.870 -0.029 0.000 1.146 282 L CA 1.043 55.870 54.840 -0.022 0.000 0.858 282 L CB 0.001 42.048 42.059 -0.019 0.000 0.969 282 L HN 0.223 nan 8.230 nan 0.000 0.451 283 L N -1.880 119.321 121.223 -0.037 0.000 2.640 283 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 283 L C 2.047 178.900 176.870 -0.028 0.000 1.123 283 L CA -0.183 54.634 54.840 -0.039 0.000 0.900 283 L CB -0.136 41.891 42.059 -0.054 0.000 1.146 283 L HN 0.060 nan 8.230 nan 0.000 0.484 284 R N 1.561 122.047 120.500 -0.024 0.000 2.241 284 R HA -0.006 4.334 4.340 -0.000 0.000 0.224 284 R C 1.024 177.315 176.300 -0.014 0.000 1.101 284 R CA 0.535 56.624 56.100 -0.018 0.000 0.995 284 R CB -0.415 29.875 30.300 -0.017 0.000 0.870 284 R HN 0.264 nan 8.270 nan 0.000 0.463 285 G N -1.365 107.427 108.800 -0.014 0.000 2.507 285 G HA2 0.241 4.201 3.960 -0.000 0.000 0.271 285 G HA3 0.241 4.201 3.960 -0.000 0.000 0.271 285 G C -0.512 174.382 174.900 -0.011 0.000 1.189 285 G CA -0.093 45.001 45.100 -0.010 0.000 0.859 285 G HN 0.298 nan 8.290 nan 0.000 0.542 286 T N -1.275 113.275 114.554 -0.007 0.000 3.315 286 T HA 0.423 4.773 4.350 -0.000 0.000 0.275 286 T C 0.237 174.934 174.700 -0.005 0.000 1.598 286 T CA -0.667 61.429 62.100 -0.006 0.000 1.368 286 T CB -0.235 68.630 68.868 -0.004 0.000 1.079 286 T HN 0.419 nan 8.240 nan 0.000 0.703 287 K N 1.112 121.509 120.400 -0.006 0.000 2.090 287 K HA 0.741 5.061 4.320 -0.000 0.000 0.250 287 K C 0.982 177.581 176.600 -0.003 0.000 1.004 287 K CA -0.971 55.314 56.287 -0.003 0.000 0.919 287 K CB 0.825 33.323 32.500 -0.003 0.000 1.045 287 K HN 0.437 nan 8.250 nan 0.000 0.471 288 A N 1.041 123.861 122.820 0.000 0.000 2.325 288 A HA 0.007 4.327 4.320 -0.000 0.000 0.283 288 A C 0.915 178.499 177.584 -0.001 0.000 1.211 288 A CA 0.537 52.575 52.037 0.002 0.000 0.850 288 A CB -0.139 18.864 19.000 0.005 0.000 1.122 288 A HN 0.742 nan 8.150 nan 0.000 0.515 289 L N -2.338 118.886 121.223 0.001 0.000 2.577 289 L HA 0.023 4.363 4.340 -0.000 0.000 0.225 289 L C 2.238 179.111 176.870 0.005 0.000 1.053 289 L CA 0.950 55.789 54.840 -0.002 0.000 0.866 289 L CB -0.300 41.757 42.059 -0.003 0.000 1.132 289 L HN 0.791 nan 8.230 nan 0.000 0.486 290 T N -0.796 113.764 114.554 0.010 0.000 3.055 290 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 290 T C 0.769 175.483 174.700 0.023 0.000 1.111 290 T CA 0.272 62.382 62.100 0.018 0.000 1.118 290 T CB -0.101 68.777 68.868 0.017 0.000 0.909 290 T HN 0.214 nan 8.240 nan 0.000 0.501 291 E N 1.372 121.584 120.200 0.019 0.000 2.481 291 E HA 0.097 4.447 4.350 -0.000 0.000 0.263 291 E C -0.832 175.789 176.600 0.034 0.000 0.992 291 E CA -0.134 56.279 56.400 0.023 0.000 0.938 291 E CB 0.524 30.233 29.700 0.016 0.000 0.933 291 E HN 0.016 nan 8.360 nan 0.000 0.453 292 V N 5.957 125.897 119.914 0.043 0.000 2.532 292 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 292 V C 0.273 176.405 176.094 0.063 0.000 1.041 292 V CA -0.409 61.931 62.300 0.066 0.000 0.926 292 V CB 1.009 32.872 31.823 0.067 0.000 0.992 292 V HN 0.542 nan 8.190 nan 0.000 0.457 293 I N 2.780 123.402 120.570 0.086 0.000 2.913 293 I HA 0.764 4.934 4.170 -0.000 0.000 0.302 293 I C -2.799 173.390 176.117 0.120 0.000 1.246 293 I CA -1.846 59.499 61.300 0.075 0.000 1.010 293 I CB 2.644 40.670 38.000 0.043 0.000 1.259 293 I HN 0.453 nan 8.210 nan 0.000 0.434 294 P HA 0.382 nan 4.420 nan 0.000 0.348 294 P C -0.174 177.200 177.300 0.122 0.000 1.286 294 P CA -0.629 62.544 63.100 0.121 0.000 0.781 294 P CB 0.730 32.474 31.700 0.072 0.000 1.688 295 L N -1.161 120.123 121.223 0.101 0.000 2.425 295 L HA 0.542 4.882 4.340 -0.000 0.000 0.225 295 L C 0.486 177.386 176.870 0.050 0.000 1.222 295 L CA -0.333 54.558 54.840 0.085 0.000 0.832 295 L CB -0.685 41.414 42.059 0.066 0.000 1.238 295 L HN 0.550 nan 8.230 nan 0.000 0.533 296 T N -4.358 110.219 114.554 0.039 0.000 2.693 296 T HA 0.366 4.716 4.350 -0.000 0.000 0.278 296 T C 0.681 175.392 174.700 0.018 0.000 0.994 296 T CA -0.522 61.591 62.100 0.021 0.000 1.033 296 T CB 1.204 70.079 68.868 0.012 0.000 1.342 296 T HN 0.714 nan 8.240 nan 0.000 0.538 297 E N 1.116 121.322 120.200 0.010 0.000 2.012 297 E HA -0.182 4.168 4.350 -0.000 0.000 0.211 297 E C 1.007 177.612 176.600 0.009 0.000 1.029 297 E CA 1.804 58.209 56.400 0.007 0.000 0.867 297 E CB -0.189 29.513 29.700 0.002 0.000 0.790 297 E HN 0.772 nan 8.360 nan 0.000 0.482 298 E N 0.287 120.491 120.200 0.006 0.000 2.411 298 E HA 0.268 4.618 4.350 -0.000 0.000 0.204 298 E C 0.895 177.503 176.600 0.013 0.000 1.059 298 E CA -0.046 56.359 56.400 0.007 0.000 1.112 298 E CB 0.695 30.395 29.700 0.001 0.000 1.168 298 E HN 0.229 nan 8.360 nan 0.000 0.445 299 A N 1.801 124.634 122.820 0.021 0.000 1.824 299 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 299 A C 2.048 179.661 177.584 0.049 0.000 1.209 299 A CA 1.044 53.102 52.037 0.034 0.000 0.614 299 A CB -0.217 18.812 19.000 0.049 0.000 0.852 299 A HN 0.134 nan 8.150 nan 0.000 0.447 300 E N -0.243 119.990 120.200 0.054 0.000 2.147 300 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 300 E C 2.004 178.626 176.600 0.036 0.000 1.005 300 E CA 1.336 57.767 56.400 0.053 0.000 0.810 300 E CB -0.586 29.135 29.700 0.034 0.000 0.736 300 E HN 0.641 nan 8.360 nan 0.000 0.460 301 L N 1.148 122.386 121.223 0.024 0.000 1.989 301 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 301 L C 2.240 179.119 176.870 0.016 0.000 1.071 301 L CA 1.578 56.427 54.840 0.015 0.000 0.749 301 L CB -0.091 41.973 42.059 0.008 0.000 0.890 301 L HN -0.009 nan 8.230 nan 0.000 0.431 302 E N -0.146 120.064 120.200 0.016 0.000 2.204 302 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 302 E C 2.024 178.637 176.600 0.022 0.000 0.989 302 E CA 0.948 57.355 56.400 0.012 0.000 0.824 302 E CB -0.222 29.479 29.700 0.003 0.000 0.756 302 E HN 0.391 nan 8.360 nan 0.000 0.477 303 L N 0.846 122.095 121.223 0.043 0.000 2.005 303 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 303 L C 2.141 179.042 176.870 0.052 0.000 1.072 303 L CA 2.170 57.050 54.840 0.066 0.000 0.744 303 L CB -0.903 41.229 42.059 0.122 0.000 0.895 303 L HN 0.010 nan 8.230 nan 0.000 0.433 304 A N -0.976 121.868 122.820 0.040 0.000 2.066 304 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 304 A C 2.088 179.683 177.584 0.018 0.000 1.157 304 A CA 1.345 53.398 52.037 0.027 0.000 0.670 304 A CB -0.548 18.463 19.000 0.017 0.000 0.804 304 A HN 0.628 nan 8.150 nan 0.000 0.453 305 E N 1.026 121.235 120.200 0.015 0.000 2.008 305 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 305 E C 1.516 178.121 176.600 0.008 0.000 0.986 305 E CA 2.058 58.462 56.400 0.007 0.000 0.807 305 E CB -0.854 28.848 29.700 0.003 0.000 0.766 305 E HN 0.632 nan 8.360 nan 0.000 0.450 306 N N -0.502 118.206 118.700 0.013 0.000 2.381 306 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 306 N C 1.797 177.327 175.510 0.034 0.000 1.025 306 N CA 0.455 53.518 53.050 0.021 0.000 0.888 306 N CB -0.084 38.410 38.487 0.011 0.000 0.965 306 N HN 0.080 nan 8.380 nan 0.000 0.438 307 R N 0.930 121.449 120.500 0.032 0.000 2.152 307 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 307 R C 2.009 178.326 176.300 0.029 0.000 1.117 307 R CA 1.075 57.198 56.100 0.039 0.000 0.981 307 R CB 0.086 30.409 30.300 0.039 0.000 0.870 307 R HN 0.407 nan 8.270 nan 0.000 0.451 308 E N 0.689 120.897 120.200 0.013 0.000 2.021 308 E HA -0.141 4.208 4.350 -0.000 0.000 0.191 308 E C 1.823 178.402 176.600 -0.035 0.000 0.971 308 E CA 0.608 57.004 56.400 -0.007 0.000 0.825 308 E CB -0.212 29.482 29.700 -0.011 0.000 0.788 308 E HN 0.284 nan 8.360 nan 0.000 0.460 309 I N 1.493 122.035 120.570 -0.046 0.000 2.874 309 I HA -0.229 3.941 4.170 -0.000 0.000 0.271 309 I C 2.073 178.048 176.117 -0.236 0.000 1.263 309 I CA 0.596 61.828 61.300 -0.113 0.000 1.443 309 I CB 0.043 38.004 38.000 -0.065 0.000 1.100 309 I HN 0.337 nan 8.210 nan 0.000 0.480 310 L N 0.308 121.486 121.223 -0.075 0.000 2.168 310 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 310 L C 2.266 179.126 176.870 -0.017 0.000 1.078 310 L CA 1.008 55.875 54.840 0.044 0.000 0.780 310 L CB -0.273 41.900 42.059 0.189 0.000 0.939 310 L HN 0.072 nan 8.230 nan 0.000 0.451 311 K N 0.134 120.525 120.400 -0.015 0.000 2.525 311 K HA 0.021 4.341 4.320 -0.000 0.000 0.192 311 K C -0.284 176.295 176.600 -0.036 0.000 1.029 311 K CA 0.299 56.586 56.287 -0.000 0.000 1.029 311 K CB 0.253 32.760 32.500 0.011 0.000 0.814 311 K HN 0.318 nan 8.250 nan 0.000 0.503 312 E N 2.351 122.487 120.200 -0.106 0.000 2.114 312 E HA 0.180 4.530 4.350 -0.000 0.000 0.266 312 E C -2.371 174.121 176.600 -0.180 0.000 0.896 312 E CA -2.093 54.242 56.400 -0.109 0.000 0.750 312 E CB 1.461 31.097 29.700 -0.107 0.000 1.121 312 E HN 0.170 nan 8.360 nan 0.000 0.413 313 P HA -0.079 nan 4.420 nan 0.000 0.271 313 P C 0.499 177.764 177.300 -0.059 0.000 1.233 313 P CA -0.137 62.931 63.100 -0.053 0.000 0.795 313 P CB 0.759 32.480 31.700 0.034 0.000 0.936 314 V N 1.233 121.168 119.914 0.035 0.000 3.898 314 V HA 0.135 4.255 4.120 -0.000 0.000 0.270 314 V C 0.615 176.769 176.094 0.101 0.000 0.952 314 V CA 0.233 62.597 62.300 0.107 0.000 0.958 314 V CB 0.215 32.159 31.823 0.201 0.000 1.230 314 V HN 0.939 nan 8.190 nan 0.000 0.425 315 H N -1.031 118.036 119.070 -0.005 0.000 2.906 315 H HA 0.440 4.996 4.556 -0.000 0.000 0.337 315 H C 0.641 175.872 175.328 -0.163 0.000 1.257 315 H CA -0.286 55.723 56.048 -0.065 0.000 1.192 315 H CB 1.165 30.900 29.762 -0.045 0.000 1.912 315 H HN 1.331 nan 8.280 nan 0.000 0.573 316 G N 0.153 108.674 108.800 -0.465 0.000 2.309 316 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.286 316 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.286 316 G C 0.392 174.668 174.900 -1.039 0.000 1.002 316 G CA 0.884 45.434 45.100 -0.916 0.000 0.786 316 G HN 0.927 nan 8.290 nan 0.000 0.511 317 V N -1.076 118.467 119.914 -0.617 0.000 2.306 317 V HA 0.605 4.725 4.120 -0.000 0.000 0.286 317 V C 0.142 176.196 176.094 -0.067 0.000 1.404 317 V CA -1.389 60.759 62.300 -0.254 0.000 1.467 317 V CB -1.192 30.595 31.823 -0.061 0.000 1.459 317 V HN 0.472 nan 8.190 nan 0.000 0.518 318 Y N -0.138 120.231 120.300 0.114 0.000 2.457 318 Y HA 0.752 5.302 4.550 -0.000 0.000 0.333 318 Y C -0.398 175.631 175.900 0.215 0.000 1.119 318 Y CA -3.752 54.443 58.100 0.157 0.000 1.143 318 Y CB 0.419 38.942 38.460 0.105 0.000 1.230 318 Y HN 0.313 nan 8.280 nan 0.000 0.469 319 Y N 2.053 122.577 120.300 0.372 0.000 2.377 319 Y HA 0.320 4.870 4.550 -0.000 0.000 0.330 319 Y C -0.476 175.516 175.900 0.153 0.000 1.108 319 Y CA -1.018 57.253 58.100 0.285 0.000 1.308 319 Y CB 0.680 39.409 38.460 0.448 0.000 1.216 319 Y HN 0.745 nan 8.280 nan 0.000 0.518 320 D N 8.497 128.626 120.400 -0.452 0.000 2.454 320 D HA 0.294 4.934 4.640 -0.000 0.000 0.225 320 D C -2.181 173.565 176.300 -0.922 0.000 1.081 320 D CA -2.484 51.196 54.000 -0.533 0.000 0.864 320 D CB 1.730 42.396 40.800 -0.224 0.000 1.040 320 D HN 0.368 nan 8.370 nan 0.000 0.517 321 P HA -0.129 nan 4.420 nan 0.000 0.221 321 P C 1.331 178.478 177.300 -0.255 0.000 1.145 321 P CA 0.903 63.631 63.100 -0.620 0.000 0.795 321 P CB 0.277 31.821 31.700 -0.260 0.000 0.775 322 S N -1.985 113.578 115.700 -0.229 0.000 2.436 322 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 322 S C 1.059 175.600 174.600 -0.099 0.000 1.014 322 S CA 0.502 58.627 58.200 -0.125 0.000 0.950 322 S CB -0.532 62.602 63.200 -0.109 0.000 0.784 322 S HN 0.068 nan 8.310 nan 0.000 0.504 323 K N 0.896 121.218 120.400 -0.130 0.000 2.318 323 K HA 0.382 4.702 4.320 -0.000 0.000 0.243 323 K C -0.943 175.623 176.600 -0.058 0.000 1.047 323 K CA -0.609 55.630 56.287 -0.079 0.000 0.937 323 K CB 0.142 32.601 32.500 -0.069 0.000 1.225 323 K HN 0.148 nan 8.250 nan 0.000 0.506 324 D N 0.479 120.852 120.400 -0.046 0.000 2.269 324 D HA 0.325 4.965 4.640 -0.000 0.000 0.244 324 D C -0.539 175.704 176.300 -0.096 0.000 0.992 324 D CA -0.460 53.504 54.000 -0.061 0.000 0.894 324 D CB 1.164 41.929 40.800 -0.059 0.000 1.248 324 D HN 0.193 nan 8.370 nan 0.000 0.468 325 L N 1.564 122.680 121.223 -0.179 0.000 2.375 325 L HA 0.481 4.821 4.340 -0.000 0.000 0.271 325 L C -0.016 176.666 176.870 -0.313 0.000 1.107 325 L CA -0.392 54.266 54.840 -0.304 0.000 0.806 325 L CB 0.777 42.541 42.059 -0.492 0.000 1.146 325 L HN 0.178 nan 8.230 nan 0.000 0.447 326 I N 2.064 122.416 120.570 -0.364 0.000 2.499 326 I HA 0.475 4.645 4.170 -0.000 0.000 0.288 326 I C -0.460 175.197 176.117 -0.768 0.000 1.048 326 I CA -0.505 60.510 61.300 -0.476 0.000 1.062 326 I CB 2.084 39.948 38.000 -0.227 0.000 1.238 326 I HN 0.596 nan 8.210 nan 0.000 0.426 327 A N 5.826 128.174 122.820 -0.787 0.000 2.287 327 A HA 0.604 4.924 4.320 -0.000 0.000 0.317 327 A C -0.530 176.742 177.584 -0.519 0.000 1.220 327 A CA -0.461 51.137 52.037 -0.731 0.000 0.835 327 A CB 0.664 19.047 19.000 -1.028 0.000 1.180 327 A HN 0.730 nan 8.150 nan 0.000 0.500 328 E N 1.902 121.829 120.200 -0.454 0.000 2.191 328 E HA 0.579 4.929 4.350 -0.000 0.000 0.278 328 E C -1.032 175.484 176.600 -0.139 0.000 0.972 328 E CA -0.316 55.915 56.400 -0.281 0.000 0.804 328 E CB 1.721 31.241 29.700 -0.300 0.000 1.110 328 E HN 0.644 nan 8.360 nan 0.000 0.394 329 I N 3.080 123.620 120.570 -0.048 0.000 2.569 329 I HA 0.230 4.400 4.170 -0.000 0.000 0.296 329 I C -0.682 175.487 176.117 0.086 0.000 1.028 329 I CA -0.935 60.398 61.300 0.055 0.000 1.082 329 I CB 1.811 39.856 38.000 0.075 0.000 1.264 329 I HN 0.352 nan 8.210 nan 0.000 0.429 330 Q N 5.114 125.004 119.800 0.150 0.000 2.331 330 Q HA 0.419 4.759 4.340 -0.000 0.000 0.272 330 Q C -1.120 174.991 176.000 0.185 0.000 1.062 330 Q CA -1.023 54.860 55.803 0.133 0.000 0.806 330 Q CB 2.481 31.217 28.738 -0.003 0.000 1.312 330 Q HN 0.511 nan 8.270 nan 0.000 0.431 331 K N 1.256 121.676 120.400 0.034 0.000 2.326 331 K HA 0.067 4.387 4.320 -0.000 0.000 0.275 331 K C 0.270 176.639 176.600 -0.385 0.000 1.018 331 K CA 0.113 56.068 56.287 -0.553 0.000 0.962 331 K CB 0.640 32.740 32.500 -0.667 0.000 0.953 331 K HN 0.470 nan 8.250 nan 0.000 0.475 332 Q N 1.727 121.220 119.800 -0.512 0.000 2.316 332 Q HA 0.175 4.515 4.340 -0.000 0.000 0.235 332 Q C 0.219 176.061 176.000 -0.264 0.000 0.863 332 Q CA 0.620 56.267 55.803 -0.260 0.000 0.939 332 Q CB 1.158 29.808 28.738 -0.146 0.000 1.108 332 Q HN 0.992 nan 8.270 nan 0.000 0.522 333 G N 1.736 110.284 108.800 -0.420 0.000 2.716 333 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 333 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 333 G C -0.481 174.315 174.900 -0.173 0.000 1.337 333 G CA -0.147 44.791 45.100 -0.271 0.000 0.829 333 G HN 0.207 nan 8.290 nan 0.000 0.599 334 Q N -1.175 118.563 119.800 -0.104 0.000 2.463 334 Q HA -0.170 4.170 4.340 -0.000 0.000 0.299 334 Q C 1.697 177.685 176.000 -0.020 0.000 1.353 334 Q CA 2.186 57.966 55.803 -0.038 0.000 0.828 334 Q CB -1.706 27.018 28.738 -0.024 0.000 1.157 334 Q HN 2.932 nan 8.270 nan 0.000 0.436 335 G N -0.570 108.222 108.800 -0.013 0.000 2.212 335 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.266 335 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.266 335 G C 0.083 175.065 174.900 0.137 0.000 0.978 335 G CA 0.872 46.030 45.100 0.097 0.000 0.632 335 G HN 0.442 nan 8.290 nan 0.000 0.537 336 Q N -1.053 118.718 119.800 -0.049 0.000 2.245 336 Q HA 0.629 4.969 4.340 -0.000 0.000 0.256 336 Q C -0.666 175.235 176.000 -0.165 0.000 0.942 336 Q CA -0.573 55.245 55.803 0.026 0.000 0.896 336 Q CB 1.177 29.919 28.738 0.007 0.000 1.272 336 Q HN 0.409 nan 8.270 nan 0.000 0.442 337 W N 0.197 121.591 121.300 0.155 0.000 3.029 337 W HA 0.541 5.201 4.660 -0.000 0.000 0.339 337 W C -0.327 176.275 176.519 0.139 0.000 1.198 337 W CA -0.560 56.867 57.345 0.137 0.000 1.148 337 W CB 1.707 31.259 29.460 0.153 0.000 1.451 337 W HN 0.610 nan 8.180 nan 0.000 0.564 338 T N -0.913 113.835 114.554 0.323 0.000 2.883 338 T HA 0.850 5.200 4.350 -0.000 0.000 0.296 338 T C -1.461 173.325 174.700 0.142 0.000 1.117 338 T CA -0.722 61.462 62.100 0.139 0.000 1.006 338 T CB 2.101 70.968 68.868 -0.002 0.000 1.191 338 T HN 0.710 nan 8.240 nan 0.000 0.508 339 Y N -1.023 119.229 120.300 -0.080 0.000 2.609 339 Y HA 0.816 5.366 4.550 -0.000 0.000 0.336 339 Y C -1.624 174.144 175.900 -0.220 0.000 1.129 339 Y CA -1.315 56.689 58.100 -0.160 0.000 1.040 339 Y CB 1.279 39.694 38.460 -0.074 0.000 1.310 339 Y HN 0.686 nan 8.280 nan 0.000 0.460 340 Q N 2.192 121.923 119.800 -0.115 0.000 2.372 340 Q HA 0.673 5.013 4.340 -0.000 0.000 0.273 340 Q C -1.400 174.458 176.000 -0.237 0.000 1.078 340 Q CA -0.644 55.055 55.803 -0.174 0.000 0.806 340 Q CB 3.162 31.742 28.738 -0.263 0.000 1.332 340 Q HN 0.772 nan 8.270 nan 0.000 0.435 341 I N 3.465 123.930 120.570 -0.175 0.000 2.555 341 I HA 0.304 4.474 4.170 -0.000 0.000 0.275 341 I C -1.056 174.902 176.117 -0.265 0.000 1.082 341 I CA -0.924 60.182 61.300 -0.323 0.000 1.167 341 I CB -0.011 37.862 38.000 -0.211 0.000 1.312 341 I HN 0.597 nan 8.210 nan 0.000 0.493 342 Y N 3.302 123.499 120.300 -0.171 0.000 2.565 342 Y HA 0.580 5.130 4.550 -0.000 0.000 0.325 342 Y C 0.688 176.496 175.900 -0.154 0.000 1.221 342 Y CA -1.305 56.715 58.100 -0.134 0.000 1.316 342 Y CB 0.532 38.919 38.460 -0.121 0.000 1.404 342 Y HN 0.325 nan 8.280 nan 0.000 0.527 343 Q N -0.984 118.970 119.800 0.256 0.000 2.404 343 Q HA 0.263 4.603 4.340 -0.000 0.000 0.262 343 Q C -0.628 175.406 176.000 0.058 0.000 0.846 343 Q CA 0.177 56.055 55.803 0.125 0.000 0.978 343 Q CB 1.119 29.898 28.738 0.067 0.000 1.156 343 Q HN 0.662 nan 8.270 nan 0.000 0.548 344 E N 0.413 120.600 120.200 -0.022 0.000 2.416 344 E HA 0.391 4.741 4.350 -0.000 0.000 0.273 344 E C -2.705 173.711 176.600 -0.306 0.000 0.935 344 E CA -2.262 54.064 56.400 -0.123 0.000 0.784 344 E CB 1.443 31.134 29.700 -0.016 0.000 1.301 344 E HN -0.145 nan 8.360 nan 0.000 0.454 345 P HA 0.000 nan 4.420 nan 0.000 0.265 345 P C -0.341 177.007 177.300 0.079 0.000 1.187 345 P CA 0.235 63.141 63.100 -0.324 0.000 0.766 345 P CB -0.027 31.726 31.700 0.088 0.000 0.820 346 F N -0.152 119.722 119.950 -0.126 0.000 3.100 346 F HA -0.271 4.256 4.527 -0.000 0.000 0.283 346 F C 0.601 176.436 175.800 0.058 0.000 0.841 346 F CA 1.063 59.083 58.000 0.033 0.000 1.026 346 F CB -2.184 36.888 39.000 0.119 0.000 1.209 346 F HN 0.364 nan 8.300 nan 0.000 0.487 347 K N 1.046 121.531 120.400 0.142 0.000 2.602 347 K HA 0.203 4.523 4.320 -0.000 0.000 0.201 347 K C -0.158 176.526 176.600 0.141 0.000 1.070 347 K CA -0.492 55.861 56.287 0.109 0.000 1.026 347 K CB 0.326 32.848 32.500 0.037 0.000 1.534 347 K HN 0.052 nan 8.250 nan 0.000 0.560 348 N N 3.303 122.107 118.700 0.173 0.000 2.416 348 N HA 0.011 4.751 4.740 -0.000 0.000 0.265 348 N C 1.171 176.788 175.510 0.177 0.000 1.195 348 N CA 0.175 53.333 53.050 0.180 0.000 0.943 348 N CB 0.950 39.541 38.487 0.174 0.000 1.115 348 N HN 0.340 nan 8.380 nan 0.000 0.481 349 L N 0.956 122.289 121.223 0.185 0.000 2.265 349 L HA -0.026 4.314 4.340 -0.000 0.000 0.215 349 L C 1.121 178.176 176.870 0.308 0.000 1.117 349 L CA 1.183 56.193 54.840 0.283 0.000 0.782 349 L CB -0.136 42.135 42.059 0.354 0.000 0.914 349 L HN 0.538 nan 8.230 nan 0.000 0.441 350 K N -0.620 119.915 120.400 0.225 0.000 2.736 350 K HA 0.252 4.572 4.320 -0.000 0.000 0.290 350 K C -1.331 175.328 176.600 0.098 0.000 1.033 350 K CA -0.205 56.195 56.287 0.189 0.000 0.852 350 K CB 1.915 34.577 32.500 0.270 0.000 1.494 350 K HN -0.047 nan 8.250 nan 0.000 0.378 351 T N -1.160 113.399 114.554 0.010 0.000 2.821 351 T HA 0.842 5.192 4.350 -0.000 0.000 0.306 351 T C -0.236 174.233 174.700 -0.384 0.000 1.313 351 T CA 0.009 62.000 62.100 -0.182 0.000 1.012 351 T CB 1.996 70.837 68.868 -0.044 0.000 1.298 351 T HN 0.811 nan 8.240 nan 0.000 0.502 352 G N 0.238 108.504 108.800 -0.890 0.000 2.677 352 G HA2 0.688 4.648 3.960 -0.000 0.000 0.283 352 G HA3 0.688 4.648 3.960 -0.000 0.000 0.283 352 G C -1.885 172.650 174.900 -0.609 0.000 1.221 352 G CA -0.784 43.871 45.100 -0.743 0.000 0.851 352 G HN 0.874 nan 8.290 nan 0.000 0.504 353 K N -1.106 119.156 120.400 -0.230 0.000 2.572 353 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 353 K C -2.414 174.354 176.600 0.280 0.000 0.932 353 K CA -0.801 55.527 56.287 0.068 0.000 0.838 353 K CB 2.392 34.921 32.500 0.050 0.000 1.366 353 K HN 0.621 nan 8.250 nan 0.000 0.425 354 Y N 1.846 122.304 120.300 0.264 0.000 2.485 354 Y HA 0.754 5.304 4.550 -0.000 0.000 0.345 354 Y C -1.614 174.437 175.900 0.253 0.000 0.998 354 Y CA -0.339 57.901 58.100 0.233 0.000 1.059 354 Y CB 2.350 40.932 38.460 0.203 0.000 1.234 354 Y HN 0.683 nan 8.280 nan 0.000 0.461 355 A N 5.725 128.374 122.820 -0.286 0.000 2.488 355 A HA 0.607 4.927 4.320 -0.000 0.000 0.295 355 A C -0.599 176.801 177.584 -0.308 0.000 1.045 355 A CA -0.837 51.165 52.037 -0.060 0.000 0.703 355 A CB 1.677 20.661 19.000 -0.026 0.000 1.271 355 A HN 0.844 nan 8.150 nan 0.000 0.400 356 R N 2.363 122.861 120.500 -0.004 0.000 2.009 356 R HA 0.573 4.913 4.340 -0.000 0.000 0.213 356 R C 0.714 176.979 176.300 -0.058 0.000 1.297 356 R CA 1.879 57.964 56.100 -0.024 0.000 1.008 356 R CB -0.163 30.215 30.300 0.130 0.000 0.852 356 R HN 0.787 nan 8.270 nan 0.000 0.475 357 M N -2.191 117.374 119.600 -0.057 0.000 2.604 357 M HA 0.307 4.787 4.480 -0.000 0.000 0.537 357 M C -1.110 175.237 176.300 0.079 0.000 2.172 357 M CA -0.792 54.494 55.300 -0.024 0.000 0.641 357 M CB 1.119 33.638 32.600 -0.135 0.000 4.013 357 M HN 0.021 nan 8.290 nan 0.000 0.465 358 R N 0.700 121.411 120.500 0.351 0.000 2.422 358 R HA 0.487 4.827 4.340 -0.000 0.000 0.307 358 R C 0.325 176.880 176.300 0.425 0.000 1.004 358 R CA 0.735 57.038 56.100 0.337 0.000 0.882 358 R CB 1.011 31.429 30.300 0.197 0.000 1.164 358 R HN 0.827 nan 8.270 nan 0.000 0.489 359 G N 3.327 112.275 108.800 0.246 0.000 2.699 359 G HA2 -0.547 3.413 3.960 -0.000 0.000 0.351 359 G HA3 -0.547 3.413 3.960 -0.000 0.000 0.351 359 G C 1.073 176.148 174.900 0.290 0.000 1.191 359 G CA 1.464 46.687 45.100 0.204 0.000 0.953 359 G HN 0.975 nan 8.290 nan 0.000 0.557 360 A N 0.027 122.931 122.820 0.139 0.000 2.120 360 A HA -0.316 4.004 4.320 -0.000 0.000 0.227 360 A C 1.913 179.581 177.584 0.139 0.000 1.268 360 A CA 3.326 55.400 52.037 0.061 0.000 0.700 360 A CB -1.189 17.764 19.000 -0.078 0.000 0.828 360 A HN 1.595 nan 8.150 nan 0.000 0.510 361 H N -5.107 113.988 119.070 0.042 0.000 2.615 361 H HA 0.289 4.845 4.556 -0.000 0.000 0.275 361 H C 0.366 175.729 175.328 0.059 0.000 0.981 361 H CA 0.365 56.445 56.048 0.052 0.000 1.252 361 H CB 0.293 30.093 29.762 0.063 0.000 1.447 361 H HN 0.261 nan 8.280 nan 0.000 0.498 362 T N 1.578 116.192 114.554 0.100 0.000 2.887 362 T HA 0.251 4.601 4.350 -0.000 0.000 0.288 362 T C -0.575 174.140 174.700 0.026 0.000 1.021 362 T CA -0.977 61.122 62.100 -0.002 0.000 1.000 362 T CB 2.222 71.022 68.868 -0.113 0.000 1.034 362 T HN 0.548 nan 8.240 nan 0.000 0.467 363 N N 0.947 119.637 118.700 -0.016 0.000 2.402 363 N HA 0.387 5.127 4.740 -0.000 0.000 0.294 363 N C -0.053 175.452 175.510 -0.009 0.000 1.203 363 N CA -0.912 52.128 53.050 -0.017 0.000 0.838 363 N CB 1.575 40.024 38.487 -0.063 0.000 1.306 363 N HN 0.280 nan 8.380 nan 0.000 0.510 364 D N 0.529 120.973 120.400 0.073 0.000 2.137 364 D HA -0.151 4.489 4.640 -0.000 0.000 0.189 364 D C 1.631 177.939 176.300 0.014 0.000 0.998 364 D CA 1.532 55.660 54.000 0.214 0.000 0.839 364 D CB -0.437 40.523 40.800 0.267 0.000 0.962 364 D HN 0.339 nan 8.370 nan 0.000 0.446 365 V N 1.066 120.932 119.914 -0.080 0.000 3.485 365 V HA -0.167 3.953 4.120 -0.000 0.000 0.273 365 V C 1.949 177.727 176.094 -0.526 0.000 1.243 365 V CA 1.173 63.367 62.300 -0.176 0.000 1.201 365 V CB -0.947 30.812 31.823 -0.108 0.000 0.927 365 V HN 0.195 nan 8.190 nan 0.000 0.540 366 K N -0.377 119.669 120.400 -0.589 0.000 2.362 366 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 366 K C 2.032 178.382 176.600 -0.417 0.000 1.198 366 K CA 0.115 55.918 56.287 -0.806 0.000 0.908 366 K CB 0.170 32.211 32.500 -0.765 0.000 1.236 366 K HN 0.337 nan 8.250 nan 0.000 0.487 367 Q N 0.871 120.491 119.800 -0.299 0.000 2.061 367 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 367 Q C 2.030 177.522 176.000 -0.847 0.000 0.984 367 Q CA 1.727 57.313 55.803 -0.362 0.000 0.846 367 Q CB -0.096 28.673 28.738 0.051 0.000 0.902 367 Q HN 0.206 nan 8.270 nan 0.000 0.421 368 L N 0.077 120.809 121.223 -0.818 0.000 2.056 368 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 368 L C 2.023 178.722 176.870 -0.286 0.000 1.078 368 L CA 1.932 56.338 54.840 -0.723 0.000 0.749 368 L CB -0.675 41.142 42.059 -0.403 0.000 0.901 368 L HN 0.134 nan 8.230 nan 0.000 0.433 369 T N -0.741 113.759 114.554 -0.091 0.000 2.962 369 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 369 T C 1.561 176.192 174.700 -0.115 0.000 1.088 369 T CA 1.432 63.606 62.100 0.123 0.000 1.127 369 T CB -0.096 68.826 68.868 0.090 0.000 0.883 369 T HN 0.502 nan 8.240 nan 0.000 0.493 370 E N 0.982 120.981 120.200 -0.336 0.000 2.099 370 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 370 E C 2.606 178.826 176.600 -0.634 0.000 0.962 370 E CA 0.514 56.685 56.400 -0.381 0.000 0.826 370 E CB -0.160 29.386 29.700 -0.257 0.000 0.788 370 E HN 0.375 nan 8.360 nan 0.000 0.461 371 A N 1.384 123.527 122.820 -1.129 0.000 2.032 371 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 371 A C 2.417 179.692 177.584 -0.516 0.000 1.165 371 A CA 1.177 52.587 52.037 -1.045 0.000 0.645 371 A CB -0.651 17.766 19.000 -0.971 0.000 0.807 371 A HN 0.111 nan 8.150 nan 0.000 0.453 372 V N -0.151 119.496 119.914 -0.445 0.000 2.283 372 V HA -0.266 3.854 4.120 -0.000 0.000 0.243 372 V C 2.563 178.522 176.094 -0.225 0.000 1.039 372 V CA 2.163 64.191 62.300 -0.454 0.000 1.016 372 V CB -0.728 30.861 31.823 -0.391 0.000 0.650 372 V HN 0.702 nan 8.190 nan 0.000 0.449 373 Q N -0.231 119.481 119.800 -0.148 0.000 2.291 373 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 373 Q C 2.052 178.139 176.000 0.144 0.000 0.976 373 Q CA 1.405 57.230 55.803 0.036 0.000 0.875 373 Q CB -0.171 28.399 28.738 -0.279 0.000 0.927 373 Q HN 0.533 nan 8.270 nan 0.000 0.450 374 K N 1.811 122.224 120.400 0.022 0.000 1.973 374 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 374 K C 1.780 178.389 176.600 0.014 0.000 1.045 374 K CA 1.192 57.531 56.287 0.087 0.000 0.937 374 K CB -0.263 32.298 32.500 0.102 0.000 0.721 374 K HN 0.101 nan 8.250 nan 0.000 0.438 375 I N 1.027 121.508 120.570 -0.149 0.000 2.315 375 I HA -0.317 3.853 4.170 -0.000 0.000 0.251 375 I C 1.949 178.100 176.117 0.056 0.000 1.125 375 I CA 1.546 62.728 61.300 -0.197 0.000 1.392 375 I CB -0.723 37.106 38.000 -0.286 0.000 1.065 375 I HN 0.308 nan 8.210 nan 0.000 0.424 376 T N 0.219 114.881 114.554 0.181 0.000 2.643 376 T HA -0.168 4.182 4.350 -0.000 0.000 0.264 376 T C 1.967 176.660 174.700 -0.011 0.000 1.045 376 T CA 2.223 64.375 62.100 0.086 0.000 1.155 376 T CB -0.465 68.362 68.868 -0.069 0.000 0.863 376 T HN 0.373 nan 8.240 nan 0.000 0.420 377 T N 2.434 117.065 114.554 0.127 0.000 2.759 377 T HA -0.116 4.233 4.350 -0.000 0.000 0.269 377 T C 1.932 176.719 174.700 0.146 0.000 1.042 377 T CA 1.246 63.445 62.100 0.165 0.000 1.140 377 T CB -0.350 68.669 68.868 0.252 0.000 0.864 377 T HN 0.557 nan 8.240 nan 0.000 0.455 378 E N 1.033 121.321 120.200 0.147 0.000 2.058 378 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 378 E C 2.491 179.192 176.600 0.169 0.000 0.997 378 E CA 1.280 57.796 56.400 0.193 0.000 0.801 378 E CB -0.300 29.363 29.700 -0.063 0.000 0.746 378 E HN 0.365 nan 8.360 nan 0.000 0.450 379 S N 0.730 116.508 115.700 0.131 0.000 2.359 379 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 379 S C 2.059 176.676 174.600 0.029 0.000 1.035 379 S CA 0.959 59.275 58.200 0.193 0.000 1.018 379 S CB -0.261 62.949 63.200 0.016 0.000 0.876 379 S HN 0.189 nan 8.310 nan 0.000 0.448 380 I N 0.814 121.297 120.570 -0.145 0.000 2.163 380 I HA -0.148 4.022 4.170 -0.000 0.000 0.243 380 I C 2.298 178.227 176.117 -0.314 0.000 1.085 380 I CA 0.998 62.070 61.300 -0.380 0.000 1.347 380 I CB -0.698 37.035 38.000 -0.444 0.000 1.044 380 I HN 0.197 nan 8.210 nan 0.000 0.408 381 V N 1.484 121.295 119.914 -0.172 0.000 2.216 381 V HA -0.285 3.835 4.120 -0.000 0.000 0.243 381 V C 2.372 178.461 176.094 -0.008 0.000 1.044 381 V CA 2.119 64.378 62.300 -0.069 0.000 0.995 381 V CB -0.407 31.440 31.823 0.040 0.000 0.633 381 V HN 0.279 nan 8.190 nan 0.000 0.446 382 I N -1.041 119.473 120.570 -0.093 0.000 2.068 382 I HA -0.318 3.852 4.170 -0.000 0.000 0.238 382 I C 2.058 177.907 176.117 -0.447 0.000 1.046 382 I CA 2.215 63.263 61.300 -0.422 0.000 1.306 382 I CB -0.379 37.043 38.000 -0.963 0.000 1.023 382 I HN 0.441 nan 8.210 nan 0.000 0.399 383 W N 0.406 121.549 121.300 -0.263 0.000 3.123 383 W HA 0.353 5.013 4.660 -0.000 0.000 0.383 383 W C 1.301 177.315 176.519 -0.841 0.000 1.102 383 W CA 0.388 57.450 57.345 -0.471 0.000 1.865 383 W CB -0.167 28.901 29.460 -0.653 0.000 1.111 383 W HN 0.414 nan 8.180 nan 0.000 0.621 384 G N 3.010 111.222 108.800 -0.981 0.000 2.258 384 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.274 384 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.274 384 G C 0.077 174.646 174.900 -0.552 0.000 1.021 384 G CA 1.133 45.639 45.100 -0.990 0.000 0.798 384 G HN 0.421 nan 8.290 nan 0.000 0.507 385 K N -1.355 118.800 120.400 -0.408 0.000 2.580 385 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 385 K C -0.159 176.307 176.600 -0.224 0.000 0.936 385 K CA -0.280 55.842 56.287 -0.274 0.000 0.852 385 K CB 0.681 33.113 32.500 -0.114 0.000 1.329 385 K HN 0.618 nan 8.250 nan 0.000 0.430 386 T N 1.406 115.851 114.554 -0.181 0.000 2.926 386 T HA 0.387 4.737 4.350 -0.000 0.000 0.307 386 T C -1.664 172.929 174.700 -0.178 0.000 1.059 386 T CA -0.645 61.346 62.100 -0.182 0.000 1.122 386 T CB 0.505 69.269 68.868 -0.173 0.000 0.972 386 T HN 0.572 nan 8.240 nan 0.000 0.545 387 P HA 0.395 nan 4.420 nan 0.000 0.310 387 P C -1.150 175.931 177.300 -0.366 0.000 1.309 387 P CA -0.909 61.948 63.100 -0.404 0.000 0.769 387 P CB 0.949 32.255 31.700 -0.657 0.000 1.327 388 K N 0.525 120.671 120.400 -0.424 0.000 2.367 388 K HA 0.361 4.681 4.320 -0.000 0.000 0.263 388 K C -1.035 175.350 176.600 -0.359 0.000 1.000 388 K CA -0.589 55.544 56.287 -0.256 0.000 0.891 388 K CB 0.133 32.529 32.500 -0.173 0.000 1.117 388 K HN 0.211 nan 8.250 nan 0.000 0.443 389 F N 3.488 123.343 119.950 -0.159 0.000 2.445 389 F HA 0.189 4.716 4.527 -0.000 0.000 0.359 389 F C 0.922 176.576 175.800 -0.244 0.000 1.101 389 F CA -0.208 57.673 58.000 -0.197 0.000 1.177 389 F CB 0.836 39.729 39.000 -0.178 0.000 1.110 389 F HN 0.202 nan 8.300 nan 0.000 0.522 390 K N 5.911 126.242 120.400 -0.114 0.000 2.187 390 K HA 0.254 4.574 4.320 -0.000 0.000 0.242 390 K C -0.509 176.009 176.600 -0.138 0.000 1.179 390 K CA -0.184 56.022 56.287 -0.135 0.000 1.097 390 K CB 0.139 32.572 32.500 -0.112 0.000 1.634 390 K HN 0.562 nan 8.250 nan 0.000 0.335 391 L N 4.432 125.499 121.223 -0.260 0.000 2.462 391 L HA 0.084 4.424 4.340 -0.000 0.000 0.272 391 L C -1.541 175.279 176.870 -0.083 0.000 1.166 391 L CA -1.418 53.248 54.840 -0.290 0.000 0.880 391 L CB 0.098 41.742 42.059 -0.692 0.000 1.142 391 L HN 0.234 nan 8.230 nan 0.000 0.473 392 P HA 0.282 nan 4.420 nan 0.000 0.214 392 P C -0.490 176.911 177.300 0.169 0.000 1.826 392 P CA 0.233 63.398 63.100 0.109 0.000 0.977 392 P CB 0.581 32.361 31.700 0.135 0.000 1.930 393 I N -0.259 120.440 120.570 0.215 0.000 2.994 393 I HA 0.271 4.441 4.170 -0.000 0.000 0.306 393 I C -0.459 175.767 176.117 0.182 0.000 1.195 393 I CA -1.416 60.027 61.300 0.238 0.000 1.001 393 I CB 3.475 41.661 38.000 0.309 0.000 1.244 393 I HN -0.100 nan 8.210 nan 0.000 0.437 394 Q N 5.577 125.425 119.800 0.081 0.000 2.324 394 Q HA 0.066 4.406 4.340 -0.000 0.000 0.257 394 Q C 0.992 176.818 176.000 -0.290 0.000 1.080 394 Q CA 0.125 55.892 55.803 -0.060 0.000 0.907 394 Q CB 0.948 29.690 28.738 0.007 0.000 1.274 394 Q HN 0.636 nan 8.270 nan 0.000 0.434 395 K N 3.586 123.500 120.400 -0.810 0.000 2.097 395 K HA -0.364 3.955 4.320 -0.000 0.000 0.223 395 K C 0.895 177.204 176.600 -0.486 0.000 1.049 395 K CA 2.725 58.164 56.287 -1.414 0.000 0.956 395 K CB 0.115 32.076 32.500 -0.898 0.000 0.746 395 K HN 0.720 nan 8.250 nan 0.000 0.461 396 E N -0.505 119.580 120.200 -0.192 0.000 2.072 396 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 396 E C 2.025 178.670 176.600 0.075 0.000 0.985 396 E CA 1.860 58.255 56.400 -0.008 0.000 0.801 396 E CB -0.204 29.500 29.700 0.007 0.000 0.750 396 E HN 0.412 nan 8.360 nan 0.000 0.452 397 T N 0.657 115.272 114.554 0.103 0.000 2.684 397 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 397 T C 1.296 176.186 174.700 0.316 0.000 1.036 397 T CA 1.295 63.545 62.100 0.249 0.000 1.148 397 T CB -0.427 68.589 68.868 0.246 0.000 0.863 397 T HN 0.406 nan 8.240 nan 0.000 0.436 398 W N 2.039 123.396 121.300 0.095 0.000 2.355 398 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 398 W C 2.004 178.653 176.519 0.217 0.000 1.206 398 W CA 1.399 58.827 57.345 0.138 0.000 1.284 398 W CB -0.464 29.064 29.460 0.114 0.000 1.145 398 W HN 0.364 nan 8.180 nan 0.000 0.502 399 E N -0.501 119.913 120.200 0.357 0.000 2.171 399 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 399 E C 2.112 178.832 176.600 0.201 0.000 0.997 399 E CA 2.521 59.191 56.400 0.450 0.000 0.810 399 E CB -0.088 29.907 29.700 0.492 0.000 0.738 399 E HN 0.144 nan 8.360 nan 0.000 0.467 400 T N -1.162 113.390 114.554 -0.003 0.000 2.809 400 T HA -0.098 4.252 4.350 -0.000 0.000 0.260 400 T C 0.856 175.193 174.700 -0.604 0.000 1.039 400 T CA 1.187 63.067 62.100 -0.367 0.000 1.141 400 T CB -0.190 68.316 68.868 -0.602 0.000 0.869 400 T HN 0.364 nan 8.240 nan 0.000 0.437 401 W N 1.105 122.295 121.300 -0.183 0.000 3.177 401 W HA 0.277 4.937 4.660 0.000 0.000 0.309 401 W C 1.986 178.260 176.519 -0.409 0.000 1.224 401 W CA -1.295 55.904 57.345 -0.244 0.000 1.718 401 W CB -0.308 29.118 29.460 -0.056 0.000 1.078 401 W HN 0.344 nan 8.180 nan 0.000 0.618 402 W N 0.893 121.822 121.300 -0.617 0.000 2.305 402 W HA -0.294 4.366 4.660 -0.000 0.000 0.308 402 W C 1.744 178.040 176.519 -0.372 0.000 1.226 402 W CA 2.162 58.966 57.345 -0.902 0.000 1.253 402 W CB -1.883 26.540 29.460 -1.729 0.000 1.146 402 W HN -0.066 nan 8.180 nan 0.000 0.507 403 T N 1.351 115.007 114.554 -1.496 0.000 2.737 403 T HA -0.326 4.024 4.350 -0.000 0.000 0.269 403 T C 1.695 176.146 174.700 -0.416 0.000 1.040 403 T CA 2.581 63.965 62.100 -1.193 0.000 1.142 403 T CB -0.496 67.567 68.868 -1.343 0.000 0.861 403 T HN 0.148 nan 8.240 nan 0.000 0.456 404 E N -0.005 119.993 120.200 -0.337 0.000 2.301 404 E HA -0.162 4.188 4.350 -0.000 0.000 0.202 404 E C 0.422 176.679 176.600 -0.573 0.000 1.017 404 E CA 1.555 57.732 56.400 -0.371 0.000 0.831 404 E CB -0.297 29.212 29.700 -0.319 0.000 0.742 404 E HN 0.900 nan 8.360 nan 0.000 0.491 405 Y N -3.009 117.272 120.300 -0.031 0.000 2.767 405 Y HA 0.207 4.757 4.550 -0.000 0.000 0.254 405 Y C -0.151 175.759 175.900 0.017 0.000 1.133 405 Y CA -1.040 57.051 58.100 -0.016 0.000 1.225 405 Y CB -0.444 37.995 38.460 -0.035 0.000 1.312 405 Y HN 0.021 nan 8.280 nan 0.000 0.560 406 W N 3.852 125.154 121.300 0.003 0.000 2.304 406 W HA 0.194 4.854 4.660 -0.000 0.000 0.313 406 W C 0.092 176.597 176.519 -0.024 0.000 1.323 406 W CA 0.625 57.986 57.345 0.025 0.000 1.223 406 W CB 1.045 30.548 29.460 0.072 0.000 1.237 406 W HN 0.350 nan 8.180 nan 0.000 0.535 407 Q N 3.688 123.197 119.800 -0.485 0.000 2.353 407 Q HA 0.177 4.517 4.340 -0.000 0.000 0.240 407 Q C 0.786 176.556 176.000 -0.384 0.000 0.868 407 Q CA -0.096 55.527 55.803 -0.299 0.000 0.944 407 Q CB 0.866 29.471 28.738 -0.223 0.000 1.104 407 Q HN 0.437 nan 8.270 nan 0.000 0.531 408 A N 1.124 123.449 122.820 -0.824 0.000 2.462 408 A HA 0.144 4.464 4.320 -0.000 0.000 0.243 408 A C 1.250 178.627 177.584 -0.345 0.000 1.076 408 A CA 0.174 51.712 52.037 -0.832 0.000 0.773 408 A CB 0.317 18.272 19.000 -1.743 0.000 1.010 408 A HN 0.348 nan 8.150 nan 0.000 0.493 409 T N -0.170 114.132 114.554 -0.420 0.000 2.995 409 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 409 T C 0.664 175.401 174.700 0.062 0.000 1.091 409 T CA 0.909 62.948 62.100 -0.101 0.000 1.128 409 T CB -0.401 68.423 68.868 -0.074 0.000 0.891 409 T HN 0.732 nan 8.240 nan 0.000 0.492 410 W N 0.586 122.082 121.300 0.327 0.000 2.497 410 W HA 0.756 5.416 4.660 -0.000 0.000 0.359 410 W C -0.983 175.778 176.519 0.402 0.000 1.131 410 W CA -1.729 55.789 57.345 0.288 0.000 1.280 410 W CB 0.695 30.265 29.460 0.183 0.000 1.319 410 W HN -0.086 nan 8.180 nan 0.000 0.626 411 I N 2.833 123.799 120.570 0.660 0.000 2.499 411 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 411 I C -1.760 174.454 176.117 0.162 0.000 1.048 411 I CA -2.206 59.294 61.300 0.333 0.000 1.062 411 I CB 2.317 40.228 38.000 -0.149 0.000 1.238 411 I HN 0.048 nan 8.210 nan 0.000 0.426 412 P HA 0.265 nan 4.420 nan 0.000 0.318 412 P C -0.956 176.142 177.300 -0.336 0.000 1.309 412 P CA -0.279 62.830 63.100 0.016 0.000 0.736 412 P CB 0.844 32.719 31.700 0.293 0.000 1.440 413 E N -0.857 119.209 120.200 -0.224 0.000 2.183 413 E HA 0.414 4.764 4.350 -0.000 0.000 0.271 413 E C -0.794 175.661 176.600 -0.242 0.000 0.919 413 E CA -0.139 56.041 56.400 -0.367 0.000 0.781 413 E CB 1.208 30.797 29.700 -0.185 0.000 1.140 413 E HN 0.464 nan 8.360 nan 0.000 0.402 414 W N 0.958 122.169 121.300 -0.148 0.000 3.075 414 W HA 0.633 5.293 4.660 -0.000 0.000 0.334 414 W C -0.839 175.417 176.519 -0.440 0.000 1.243 414 W CA -1.128 56.023 57.345 -0.322 0.000 1.170 414 W CB 0.297 29.420 29.460 -0.562 0.000 1.452 414 W HN 0.489 nan 8.180 nan 0.000 0.572 415 E N 0.217 120.254 120.200 -0.271 0.000 2.430 415 E HA 0.695 5.045 4.350 -0.000 0.000 0.279 415 E C -1.904 174.300 176.600 -0.660 0.000 1.003 415 E CA -0.996 55.199 56.400 -0.341 0.000 0.801 415 E CB 2.215 31.877 29.700 -0.063 0.000 1.313 415 E HN 0.287 nan 8.360 nan 0.000 0.459 416 F N 0.415 120.362 119.950 -0.004 0.000 2.458 416 F HA 0.537 5.064 4.527 -0.000 0.000 0.330 416 F C -0.082 175.711 175.800 -0.012 0.000 1.082 416 F CA -1.114 56.862 58.000 -0.040 0.000 0.995 416 F CB 2.211 41.189 39.000 -0.037 0.000 1.170 416 F HN 0.361 nan 8.300 nan 0.000 0.478 417 V N -0.450 119.549 119.914 0.142 0.000 2.398 417 V HA 0.319 4.439 4.120 -0.000 0.000 0.282 417 V C -0.262 175.881 176.094 0.081 0.000 1.014 417 V CA -0.985 61.366 62.300 0.085 0.000 0.838 417 V CB 0.937 32.779 31.823 0.031 0.000 1.018 417 V HN 0.903 nan 8.190 nan 0.000 0.432 418 N N 2.101 120.848 118.700 0.079 0.000 2.542 418 N HA 0.069 4.809 4.740 -0.000 0.000 0.234 418 N C 0.380 175.916 175.510 0.044 0.000 1.257 418 N CA 0.331 53.419 53.050 0.063 0.000 0.883 418 N CB 0.144 38.665 38.487 0.057 0.000 1.197 418 N HN 0.784 nan 8.380 nan 0.000 0.488 419 T N -3.962 110.613 114.554 0.036 0.000 3.328 419 T HA 0.144 4.494 4.350 -0.000 0.000 0.297 419 T C -2.496 172.211 174.700 0.012 0.000 0.882 419 T CA -0.336 61.778 62.100 0.022 0.000 0.906 419 T CB -0.499 68.378 68.868 0.016 0.000 1.210 419 T HN 0.096 nan 8.240 nan 0.000 0.631 420 P HA -0.028 nan 4.420 nan 0.000 0.231 420 P C -1.623 175.681 177.300 0.007 0.000 1.048 420 P CA 0.005 63.104 63.100 -0.001 0.000 0.925 420 P CB 0.160 31.863 31.700 0.005 0.000 0.852 421 P HA -0.058 nan 4.420 nan 0.000 0.224 421 P C 1.108 178.433 177.300 0.043 0.000 1.190 421 P CA 0.212 63.320 63.100 0.014 0.000 0.644 421 P CB 0.164 31.861 31.700 -0.005 0.000 0.895 422 L N -0.429 120.829 121.223 0.059 0.000 2.551 422 L HA -0.046 4.293 4.340 -0.000 0.000 0.228 422 L C 2.079 179.072 176.870 0.206 0.000 1.153 422 L CA 1.057 55.970 54.840 0.122 0.000 0.851 422 L CB -0.905 41.233 42.059 0.133 0.000 0.959 422 L HN -0.149 nan 8.230 nan 0.000 0.451 423 V N -0.118 119.889 119.914 0.154 0.000 2.392 423 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 423 V C 2.595 178.838 176.094 0.248 0.000 1.059 423 V CA 2.154 64.565 62.300 0.185 0.000 1.051 423 V CB -1.001 30.828 31.823 0.009 0.000 0.658 423 V HN 0.603 nan 8.190 nan 0.000 0.455 424 K N 0.297 120.787 120.400 0.150 0.000 2.057 424 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 424 K C 2.105 178.817 176.600 0.186 0.000 1.049 424 K CA 1.486 57.852 56.287 0.131 0.000 0.931 424 K CB -0.226 32.312 32.500 0.063 0.000 0.714 424 K HN 0.432 nan 8.250 nan 0.000 0.440 425 L N 0.123 121.460 121.223 0.190 0.000 1.943 425 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 425 L C 2.526 179.555 176.870 0.265 0.000 1.074 425 L CA 1.658 56.607 54.840 0.181 0.000 0.759 425 L CB -1.120 41.031 42.059 0.154 0.000 0.888 425 L HN 0.447 nan 8.230 nan 0.000 0.433 426 W N 1.094 122.439 121.300 0.075 0.000 2.274 426 W HA -0.308 4.352 4.660 -0.000 0.000 0.338 426 W C 1.497 178.003 176.519 -0.022 0.000 1.348 426 W CA 1.305 58.656 57.345 0.010 0.000 1.202 426 W CB -1.266 28.194 29.460 -0.000 0.000 1.116 426 W HN -0.045 nan 8.180 nan 0.000 0.473 427 Y N 0.000 120.514 120.300 0.356 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 58.206 58.100 0.176 0.000 1.940 427 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758