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 3ith_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 RWGLTTPDXX XXXXXXXXXX GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC 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 0.000 177.419 177.300 0.199 0.000 1.155 1 P CA 0.000 63.200 63.100 0.166 0.000 0.800 1 P CB 0.000 31.757 31.700 0.094 0.000 0.726 2 I N 0.460 121.110 120.570 0.134 0.000 2.692 2 I HA 0.309 4.478 4.170 -0.000 0.000 0.285 2 I C 0.135 176.321 176.117 0.116 0.000 1.191 2 I CA -0.326 61.057 61.300 0.139 0.000 1.128 2 I CB 1.036 39.100 38.000 0.106 0.000 1.585 2 I HN 0.138 nan 8.210 nan 0.000 0.558 3 S N 4.804 120.581 115.700 0.128 0.000 2.575 3 S HA 0.105 4.575 4.470 -0.000 0.000 0.295 3 S C -2.039 172.614 174.600 0.088 0.000 1.267 3 S CA -0.730 57.532 58.200 0.103 0.000 1.074 3 S CB 0.187 63.455 63.200 0.113 0.000 0.829 3 S HN 0.250 nan 8.310 nan 0.000 0.497 4 P HA 0.157 nan 4.420 nan 0.000 0.248 4 P C -0.870 176.463 177.300 0.056 0.000 1.254 4 P CA 0.577 63.711 63.100 0.057 0.000 1.252 4 P CB -0.391 31.335 31.700 0.045 0.000 1.465 5 I N 1.613 122.221 120.570 0.064 0.000 2.689 5 I HA 0.247 4.416 4.170 -0.000 0.000 0.299 5 I C 0.476 176.627 176.117 0.056 0.000 1.059 5 I CA -1.372 59.964 61.300 0.059 0.000 1.055 5 I CB 2.023 40.067 38.000 0.073 0.000 1.243 5 I HN 0.006 nan 8.210 nan 0.000 0.425 6 E N 3.106 123.333 120.200 0.045 0.000 2.417 6 E HA 0.060 4.410 4.350 -0.000 0.000 0.261 6 E C 0.057 176.689 176.600 0.052 0.000 1.000 6 E CA -0.101 56.324 56.400 0.042 0.000 0.919 6 E CB 0.183 29.901 29.700 0.030 0.000 0.955 6 E HN 0.644 nan 8.360 nan 0.000 0.455 7 T N -0.918 113.671 114.554 0.058 0.000 2.793 7 T HA 0.101 4.451 4.350 -0.000 0.000 0.289 7 T C 0.521 175.256 174.700 0.059 0.000 0.956 7 T CA -0.744 61.397 62.100 0.068 0.000 1.177 7 T CB 0.007 68.919 68.868 0.074 0.000 0.897 7 T HN 0.164 nan 8.240 nan 0.000 0.533 8 V N 8.322 128.272 119.914 0.061 0.000 2.425 8 V HA 0.166 4.286 4.120 -0.000 0.000 0.276 8 V C -1.240 174.887 176.094 0.056 0.000 1.017 8 V CA -1.355 60.974 62.300 0.049 0.000 1.062 8 V CB -0.467 31.383 31.823 0.046 0.000 0.997 8 V HN 0.852 nan 8.190 nan 0.000 0.476 9 P HA 0.250 nan 4.420 nan 0.000 0.269 9 P C -0.644 176.689 177.300 0.056 0.000 1.209 9 P CA 0.204 63.340 63.100 0.060 0.000 0.776 9 P CB 1.604 33.338 31.700 0.056 0.000 0.876 10 V N 1.181 121.122 119.914 0.045 0.000 2.932 10 V HA 0.605 4.725 4.120 -0.000 0.000 0.307 10 V C -1.503 174.645 176.094 0.090 0.000 1.147 10 V CA -0.831 61.486 62.300 0.028 0.000 0.951 10 V CB 2.433 34.185 31.823 -0.119 0.000 1.031 10 V HN 0.467 nan 8.190 nan 0.000 0.426 11 K N 5.823 126.281 120.400 0.097 0.000 2.541 11 K HA 0.593 4.913 4.320 -0.000 0.000 0.250 11 K C -0.682 175.959 176.600 0.068 0.000 0.950 11 K CA -0.728 55.629 56.287 0.117 0.000 0.805 11 K CB 2.064 34.559 32.500 -0.008 0.000 1.166 11 K HN 0.796 nan 8.250 nan 0.000 0.430 12 L N 2.033 123.443 121.223 0.312 0.000 2.484 12 L HA -0.062 4.277 4.340 -0.000 0.000 0.297 12 L C 0.688 177.641 176.870 0.138 0.000 1.292 12 L CA 0.326 55.384 54.840 0.363 0.000 0.827 12 L CB -0.168 41.933 42.059 0.070 0.000 1.077 12 L HN 0.440 nan 8.230 nan 0.000 0.560 13 K N 1.361 121.948 120.400 0.311 0.000 2.440 13 K HA 0.079 4.399 4.320 -0.000 0.000 0.270 13 K C -2.124 174.490 176.600 0.024 0.000 0.980 13 K CA -1.023 55.336 56.287 0.120 0.000 0.953 13 K CB -0.156 32.454 32.500 0.183 0.000 0.925 13 K HN 0.393 nan 8.250 nan 0.000 0.497 14 P HA 0.031 nan 4.420 nan 0.000 0.279 14 P C 0.451 177.756 177.300 0.008 0.000 1.239 14 P CA 0.113 63.205 63.100 -0.014 0.000 0.789 14 P CB 1.165 32.845 31.700 -0.034 0.000 0.933 15 G N 1.617 110.427 108.800 0.016 0.000 2.253 15 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 15 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 15 G C 0.111 175.030 174.900 0.033 0.000 0.998 15 G CA 0.082 45.196 45.100 0.024 0.000 0.621 15 G HN 0.505 nan 8.290 nan 0.000 0.524 16 M N 0.860 120.479 119.600 0.031 0.000 2.363 16 M HA 0.534 5.014 4.480 -0.000 0.000 0.343 16 M C -0.407 175.903 176.300 0.016 0.000 1.165 16 M CA -0.671 54.648 55.300 0.030 0.000 1.046 16 M CB 1.414 34.034 32.600 0.033 0.000 1.648 16 M HN 0.149 nan 8.290 nan 0.000 0.452 17 D N 1.104 121.527 120.400 0.038 0.000 2.277 17 D HA 0.508 5.148 4.640 -0.000 0.000 0.250 17 D C -0.025 176.255 176.300 -0.033 0.000 1.032 17 D CA 0.009 54.053 54.000 0.074 0.000 0.947 17 D CB 1.456 42.372 40.800 0.194 0.000 1.159 17 D HN 0.672 nan 8.370 nan 0.000 0.460 18 G N 0.797 109.497 108.800 -0.166 0.000 2.684 18 G HA2 0.309 4.269 3.960 -0.000 0.000 0.255 18 G HA3 0.309 4.269 3.960 -0.000 0.000 0.255 18 G C -2.207 172.747 174.900 0.090 0.000 1.219 18 G CA -0.796 44.077 45.100 -0.379 0.000 0.901 18 G HN 0.417 nan 8.290 nan 0.000 0.548 19 P HA 0.213 nan 4.420 nan 0.000 0.272 19 P C -0.747 176.717 177.300 0.273 0.000 1.223 19 P CA 0.034 63.241 63.100 0.178 0.000 0.784 19 P CB 0.979 32.775 31.700 0.159 0.000 0.923 20 K N 0.798 121.310 120.400 0.185 0.000 3.413 20 K HA 0.230 4.550 4.320 -0.000 0.000 0.180 20 K C -0.841 175.819 176.600 0.099 0.000 1.038 20 K CA -0.334 56.038 56.287 0.142 0.000 0.864 20 K CB 0.944 33.513 32.500 0.115 0.000 0.739 20 K HN 0.171 nan 8.250 nan 0.000 0.477 21 V N 1.901 121.875 119.914 0.100 0.000 2.455 21 V HA 0.134 4.254 4.120 -0.000 0.000 0.273 21 V C 0.681 176.809 176.094 0.058 0.000 1.045 21 V CA -0.395 61.961 62.300 0.093 0.000 0.976 21 V CB 0.728 32.614 31.823 0.106 0.000 0.993 21 V HN 0.267 nan 8.190 nan 0.000 0.475 22 K N 2.844 123.288 120.400 0.074 0.000 2.380 22 K HA 0.114 4.434 4.320 -0.000 0.000 0.267 22 K C 0.129 176.732 176.600 0.006 0.000 0.990 22 K CA -0.095 56.221 56.287 0.048 0.000 0.946 22 K CB 0.386 32.934 32.500 0.079 0.000 0.937 22 K HN 0.697 nan 8.250 nan 0.000 0.491 23 Q N 3.120 122.888 119.800 -0.053 0.000 2.274 23 Q HA 0.115 4.455 4.340 -0.000 0.000 0.256 23 Q C -1.179 174.780 176.000 -0.069 0.000 0.927 23 Q CA -0.555 55.134 55.803 -0.189 0.000 0.939 23 Q CB 0.625 29.263 28.738 -0.168 0.000 1.201 23 Q HN 0.325 nan 8.270 nan 0.000 0.426 24 W N 4.425 125.722 121.300 -0.004 0.000 2.170 24 W HA 0.356 5.016 4.660 -0.000 0.000 0.336 24 W C -2.168 174.308 176.519 -0.072 0.000 1.283 24 W CA -2.491 54.826 57.345 -0.046 0.000 1.224 24 W CB -0.757 28.652 29.460 -0.085 0.000 1.132 24 W HN 0.539 nan 8.180 nan 0.000 0.571 25 P HA 0.284 nan 4.420 nan 0.000 0.271 25 P C -0.469 176.838 177.300 0.011 0.000 1.218 25 P CA 0.111 63.228 63.100 0.028 0.000 0.780 25 P CB 1.213 32.906 31.700 -0.012 0.000 0.901 26 L N 1.258 122.465 121.223 -0.027 0.000 2.319 26 L HA 0.496 4.835 4.340 -0.000 0.000 0.267 26 L C 1.293 178.110 176.870 -0.090 0.000 1.011 26 L CA -0.930 53.879 54.840 -0.052 0.000 0.818 26 L CB 1.730 43.761 42.059 -0.048 0.000 1.316 26 L HN 0.363 nan 8.230 nan 0.000 0.432 27 T N -3.425 111.061 114.554 -0.114 0.000 2.813 27 T HA 0.058 4.408 4.350 -0.000 0.000 0.297 27 T C 0.834 175.463 174.700 -0.118 0.000 1.036 27 T CA -0.247 61.789 62.100 -0.108 0.000 1.044 27 T CB 1.330 70.141 68.868 -0.095 0.000 0.993 27 T HN 0.815 nan 8.240 nan 0.000 0.535 28 E N 0.194 120.340 120.200 -0.091 0.000 2.072 28 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 28 E C 2.008 178.530 176.600 -0.130 0.000 0.985 28 E CA 1.261 57.606 56.400 -0.091 0.000 0.801 28 E CB -0.141 29.524 29.700 -0.057 0.000 0.750 28 E HN 0.897 nan 8.360 nan 0.000 0.452 29 E N 0.386 120.516 120.200 -0.118 0.000 2.147 29 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 29 E C 1.862 178.190 176.600 -0.454 0.000 1.005 29 E CA 1.615 57.920 56.400 -0.157 0.000 0.810 29 E CB 0.121 29.824 29.700 0.004 0.000 0.736 29 E HN 0.176 nan 8.360 nan 0.000 0.460 30 K N -0.060 120.045 120.400 -0.493 0.000 2.076 30 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 30 K C 2.224 178.584 176.600 -0.399 0.000 1.051 30 K CA 1.047 56.937 56.287 -0.663 0.000 0.949 30 K CB -0.029 32.191 32.500 -0.467 0.000 0.726 30 K HN 0.191 nan 8.250 nan 0.000 0.443 31 I N 1.524 121.951 120.570 -0.240 0.000 2.264 31 I HA -0.318 3.852 4.170 -0.000 0.000 0.248 31 I C 2.090 178.121 176.117 -0.142 0.000 1.111 31 I CA 1.418 62.627 61.300 -0.152 0.000 1.382 31 I CB -0.271 37.667 38.000 -0.104 0.000 1.060 31 I HN 0.166 nan 8.210 nan 0.000 0.418 32 K N 0.973 121.275 120.400 -0.164 0.000 2.026 32 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 32 K C 2.323 178.841 176.600 -0.136 0.000 1.048 32 K CA 1.564 57.779 56.287 -0.121 0.000 0.929 32 K CB -0.289 32.153 32.500 -0.096 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.439 33 A N 1.268 123.933 122.820 -0.259 0.000 1.883 33 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 33 A C 2.035 179.547 177.584 -0.120 0.000 1.186 33 A CA 1.455 53.358 52.037 -0.222 0.000 0.624 33 A CB -0.729 17.962 19.000 -0.515 0.000 0.822 33 A HN 0.213 nan 8.150 nan 0.000 0.444 34 L N -0.700 120.441 121.223 -0.137 0.000 2.465 34 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 34 L C 2.189 179.057 176.870 -0.002 0.000 1.145 34 L CA 0.310 55.116 54.840 -0.056 0.000 0.834 34 L CB -0.201 41.834 42.059 -0.040 0.000 0.944 34 L HN 0.265 nan 8.230 nan 0.000 0.451 35 V N -0.445 119.459 119.914 -0.017 0.000 2.500 35 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 35 V C 2.322 178.421 176.094 0.008 0.000 1.039 35 V CA 1.262 63.572 62.300 0.017 0.000 1.053 35 V CB 0.257 32.079 31.823 -0.002 0.000 0.695 35 V HN 0.420 nan 8.190 nan 0.000 0.463 36 E N 0.594 120.787 120.200 -0.010 0.000 2.005 36 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 36 E C 2.185 178.773 176.600 -0.020 0.000 1.010 36 E CA 2.309 58.703 56.400 -0.009 0.000 0.825 36 E CB -0.275 29.425 29.700 -0.000 0.000 0.769 36 E HN 0.501 nan 8.360 nan 0.000 0.456 37 I N 0.764 121.323 120.570 -0.019 0.000 2.091 37 I HA -0.463 3.707 4.170 -0.000 0.000 0.240 37 I C 2.689 178.759 176.117 -0.079 0.000 1.046 37 I CA 1.585 62.865 61.300 -0.033 0.000 1.306 37 I CB -0.491 37.496 38.000 -0.021 0.000 1.018 37 I HN 0.440 nan 8.210 nan 0.000 0.404 38 C N -0.120 119.124 119.300 -0.094 0.000 2.422 38 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 38 C C 2.977 177.809 174.990 -0.262 0.000 1.305 38 C CA 1.289 60.156 59.018 -0.251 0.000 1.757 38 C CB -1.233 26.325 27.740 -0.303 0.000 1.962 38 C HN 0.541 nan 8.230 nan 0.000 0.499 39 T N 0.926 115.421 114.554 -0.099 0.000 2.720 39 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 39 T C 1.770 176.424 174.700 -0.078 0.000 1.037 39 T CA 1.496 63.566 62.100 -0.050 0.000 1.144 39 T CB -0.232 68.634 68.868 -0.003 0.000 0.864 39 T HN 0.556 nan 8.240 nan 0.000 0.444 40 E N 1.081 121.233 120.200 -0.079 0.000 2.051 40 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 40 E C 2.189 178.719 176.600 -0.118 0.000 0.991 40 E CA 1.021 57.371 56.400 -0.082 0.000 0.799 40 E CB -0.533 29.127 29.700 -0.068 0.000 0.748 40 E HN 0.530 nan 8.360 nan 0.000 0.449 41 M N 0.574 120.083 119.600 -0.151 0.000 2.202 41 M HA -0.175 4.305 4.480 -0.000 0.000 0.262 41 M C 2.298 178.487 176.300 -0.185 0.000 1.063 41 M CA 1.406 56.598 55.300 -0.179 0.000 1.097 41 M CB -0.176 32.302 32.600 -0.203 0.000 1.382 41 M HN 0.103 nan 8.290 nan 0.000 0.413 42 E N 0.563 120.641 120.200 -0.204 0.000 2.158 42 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 42 E C 1.964 178.521 176.600 -0.071 0.000 0.982 42 E CA 0.791 57.109 56.400 -0.137 0.000 0.823 42 E CB 0.104 29.758 29.700 -0.076 0.000 0.766 42 E HN 0.362 nan 8.360 nan 0.000 0.468 43 K N 0.658 121.016 120.400 -0.070 0.000 2.044 43 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 43 K C 1.327 177.890 176.600 -0.062 0.000 1.049 43 K CA 1.732 57.987 56.287 -0.053 0.000 0.927 43 K CB -0.004 32.464 32.500 -0.054 0.000 0.713 43 K HN 0.204 nan 8.250 nan 0.000 0.443 44 E N -0.939 119.206 120.200 -0.091 0.000 2.445 44 E HA 0.053 4.403 4.350 -0.000 0.000 0.189 44 E C 0.762 177.310 176.600 -0.087 0.000 1.069 44 E CA 0.309 56.645 56.400 -0.107 0.000 0.871 44 E CB 0.285 29.880 29.700 -0.175 0.000 0.991 44 E HN 0.570 nan 8.360 nan 0.000 0.481 45 G N 2.085 110.849 108.800 -0.060 0.000 2.189 45 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.267 45 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.267 45 G C 1.040 175.931 174.900 -0.014 0.000 0.975 45 G CA 0.850 45.933 45.100 -0.028 0.000 0.644 45 G HN 0.305 nan 8.290 nan 0.000 0.537 46 K N -0.044 120.330 120.400 -0.044 0.000 2.103 46 K HA 0.096 4.415 4.320 -0.000 0.000 0.207 46 K C 1.604 178.188 176.600 -0.026 0.000 1.048 46 K CA 1.587 57.874 56.287 0.000 0.000 0.930 46 K CB -0.054 32.429 32.500 -0.029 0.000 0.716 46 K HN 0.844 nan 8.250 nan 0.000 0.444 47 I N -3.685 116.816 120.570 -0.115 0.000 3.174 47 I HA 0.410 4.580 4.170 -0.000 0.000 0.313 47 I C -1.083 175.015 176.117 -0.031 0.000 1.155 47 I CA -0.969 60.247 61.300 -0.139 0.000 0.977 47 I CB 2.554 40.359 38.000 -0.324 0.000 1.248 47 I HN -0.309 nan 8.210 nan 0.000 0.453 48 S N 1.222 116.958 115.700 0.060 0.000 2.569 48 S HA 0.466 4.936 4.470 -0.000 0.000 0.280 48 S C -0.880 173.810 174.600 0.150 0.000 1.111 48 S CA -0.897 57.365 58.200 0.104 0.000 0.887 48 S CB 2.114 65.341 63.200 0.043 0.000 1.095 48 S HN 0.502 nan 8.310 nan 0.000 0.476 49 K N 2.345 122.787 120.400 0.071 0.000 2.350 49 K HA 0.414 4.733 4.320 -0.000 0.000 0.279 49 K C -0.044 176.484 176.600 -0.121 0.000 1.027 49 K CA -0.059 56.143 56.287 -0.141 0.000 0.969 49 K CB 0.337 32.723 32.500 -0.191 0.000 0.954 49 K HN 0.589 nan 8.250 nan 0.000 0.474 50 I N -1.764 118.701 120.570 -0.175 0.000 3.002 50 I HA 0.624 4.793 4.170 -0.000 0.000 0.310 50 I C -0.016 176.015 176.117 -0.143 0.000 1.087 50 I CA -0.878 60.347 61.300 -0.125 0.000 1.017 50 I CB 2.013 39.955 38.000 -0.097 0.000 1.226 50 I HN 0.607 nan 8.210 nan 0.000 0.443 51 G N 1.809 110.545 108.800 -0.107 0.000 2.568 51 G HA2 0.571 4.531 3.960 -0.000 0.000 0.293 51 G HA3 0.571 4.531 3.960 -0.000 0.000 0.293 51 G C -2.114 172.728 174.900 -0.097 0.000 1.347 51 G CA -1.157 43.881 45.100 -0.103 0.000 1.039 51 G HN 0.638 nan 8.290 nan 0.000 0.523 52 P HA 0.115 nan 4.420 nan 0.000 0.257 52 P C 0.142 177.392 177.300 -0.083 0.000 1.325 52 P CA 0.358 63.405 63.100 -0.087 0.000 0.850 52 P CB 0.376 32.028 31.700 -0.081 0.000 1.324 53 E N -0.425 119.730 120.200 -0.075 0.000 2.478 53 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 53 E C 0.842 177.390 176.600 -0.087 0.000 1.046 53 E CA 0.308 56.665 56.400 -0.072 0.000 0.870 53 E CB -0.624 29.043 29.700 -0.055 0.000 0.818 53 E HN 0.128 nan 8.360 nan 0.000 0.527 54 N N 1.500 120.148 118.700 -0.087 0.000 2.527 54 N HA 0.092 4.831 4.740 -0.000 0.000 0.236 54 N C -1.917 173.503 175.510 -0.150 0.000 0.999 54 N CA -2.316 50.684 53.050 -0.083 0.000 0.935 54 N CB 1.004 39.478 38.487 -0.022 0.000 1.132 54 N HN -0.155 nan 8.380 nan 0.000 0.511 55 P HA 0.004 nan 4.420 nan 0.000 0.242 55 P C -0.592 176.483 177.300 -0.374 0.000 1.197 55 P CA 0.497 63.360 63.100 -0.395 0.000 0.765 55 P CB -0.023 31.358 31.700 -0.531 0.000 0.936 56 Y N 0.430 120.741 120.300 0.017 0.000 2.334 56 Y HA 0.497 5.047 4.550 -0.000 0.000 0.328 56 Y C 1.060 176.979 175.900 0.031 0.000 1.130 56 Y CA -0.620 57.508 58.100 0.046 0.000 1.163 56 Y CB 0.814 39.328 38.460 0.090 0.000 1.207 56 Y HN -0.122 nan 8.280 nan 0.000 0.471 57 N N -0.194 118.623 118.700 0.194 0.000 2.610 57 N HA 0.524 5.263 4.740 -0.000 0.000 0.264 57 N C -1.884 173.687 175.510 0.102 0.000 1.348 57 N CA -0.455 52.664 53.050 0.114 0.000 0.819 57 N CB 2.411 40.922 38.487 0.039 0.000 1.521 57 N HN 0.641 nan 8.380 nan 0.000 0.497 58 T N 2.013 116.599 114.554 0.053 0.000 3.172 58 T HA 0.393 4.743 4.350 -0.000 0.000 0.320 58 T C -2.874 171.750 174.700 -0.127 0.000 1.085 58 T CA -0.555 61.526 62.100 -0.031 0.000 1.052 58 T CB 2.089 70.884 68.868 -0.122 0.000 1.107 58 T HN 0.337 nan 8.240 nan 0.000 0.458 59 P HA 0.254 nan 4.420 nan 0.000 0.267 59 P C -0.847 176.221 177.300 -0.387 0.000 1.200 59 P CA -0.302 62.498 63.100 -0.500 0.000 0.772 59 P CB 0.504 31.695 31.700 -0.849 0.000 0.855 60 V N 3.364 123.061 119.914 -0.363 0.000 2.864 60 V HA 0.765 4.885 4.120 -0.000 0.000 0.314 60 V C -0.063 176.011 176.094 -0.034 0.000 1.073 60 V CA -0.211 61.988 62.300 -0.168 0.000 0.956 60 V CB 1.307 33.109 31.823 -0.034 0.000 1.023 60 V HN 0.676 nan 8.190 nan 0.000 0.435 61 F N 0.487 120.335 119.950 -0.169 0.000 3.306 61 F HA 0.961 5.487 4.527 -0.000 0.000 0.326 61 F C -0.874 174.921 175.800 -0.008 0.000 1.169 61 F CA -1.146 56.816 58.000 -0.064 0.000 0.883 61 F CB 1.128 40.196 39.000 0.114 0.000 1.505 61 F HN 0.715 nan 8.300 nan 0.000 0.504 62 A N 1.134 123.957 122.820 0.005 0.000 2.422 62 A HA 0.843 5.163 4.320 -0.000 0.000 0.302 62 A C -1.090 176.664 177.584 0.283 0.000 1.041 62 A CA -0.486 51.540 52.037 -0.020 0.000 0.708 62 A CB 1.191 20.104 19.000 -0.146 0.000 1.257 62 A HN 1.336 nan 8.150 nan 0.000 0.414 63 I N -1.569 119.187 120.570 0.311 0.000 3.108 63 I HA 0.703 4.873 4.170 -0.000 0.000 0.312 63 I C -0.225 176.040 176.117 0.248 0.000 1.095 63 I CA -1.048 60.469 61.300 0.361 0.000 1.000 63 I CB 2.432 40.581 38.000 0.249 0.000 1.229 63 I HN 0.584 nan 8.210 nan 0.000 0.454 64 K N 2.268 122.645 120.400 -0.037 0.000 3.010 64 K HA 0.234 4.554 4.320 -0.000 0.000 0.211 64 K C -0.193 176.295 176.600 -0.188 0.000 1.146 64 K CA -0.501 55.590 56.287 -0.327 0.000 1.070 64 K CB 0.080 32.147 32.500 -0.722 0.000 0.908 64 K HN 0.626 nan 8.250 nan 0.000 0.463 65 K N 0.870 121.216 120.400 -0.091 0.000 2.296 65 K HA -0.284 4.036 4.320 -0.000 0.000 0.421 65 K C -0.720 175.830 176.600 -0.084 0.000 1.542 65 K CA 1.206 57.445 56.287 -0.080 0.000 0.981 65 K CB -0.083 32.374 32.500 -0.070 0.000 1.312 65 K HN 0.323 nan 8.250 nan 0.000 0.858 66 K N 1.617 121.974 120.400 -0.071 0.000 2.276 66 K HA 0.072 4.392 4.320 -0.000 0.000 0.283 66 K C -0.886 175.697 176.600 -0.027 0.000 1.044 66 K CA 0.475 56.731 56.287 -0.052 0.000 0.944 66 K CB 0.421 32.898 32.500 -0.039 0.000 1.012 66 K HN 0.554 nan 8.250 nan 0.000 0.472 67 D N 3.255 123.643 120.400 -0.019 0.000 2.927 67 D HA -0.172 4.468 4.640 -0.000 0.000 0.236 67 D C -0.932 175.347 176.300 -0.036 0.000 1.163 67 D CA 0.994 54.988 54.000 -0.009 0.000 0.801 67 D CB -0.684 40.132 40.800 0.026 0.000 0.975 67 D HN 0.814 nan 8.370 nan 0.000 0.413 68 S N -1.526 114.135 115.700 -0.066 0.000 3.667 68 S HA -0.155 4.314 4.470 -0.000 0.000 0.749 68 S C 0.839 175.372 174.600 -0.112 0.000 1.786 68 S CA 1.338 59.477 58.200 -0.101 0.000 1.763 68 S CB 0.053 63.205 63.200 -0.080 0.000 0.356 68 S HN 0.946 nan 8.310 nan 0.000 0.963 69 T N -1.019 113.442 114.554 -0.154 0.000 2.545 69 T HA 0.360 4.710 4.350 -0.000 0.000 0.207 69 T C -1.821 172.762 174.700 -0.195 0.000 2.154 69 T CA -0.590 61.427 62.100 -0.139 0.000 0.917 69 T CB 0.386 69.191 68.868 -0.106 0.000 2.380 69 T HN 0.865 nan 8.240 nan 0.000 0.332 70 K N -0.046 120.237 120.400 -0.196 0.000 2.543 70 K HA 0.421 4.741 4.320 -0.000 0.000 0.255 70 K C -1.401 175.123 176.600 -0.128 0.000 0.934 70 K CA -0.691 55.468 56.287 -0.214 0.000 0.810 70 K CB 2.011 34.464 32.500 -0.078 0.000 1.315 70 K HN 0.517 nan 8.250 nan 0.000 0.433 71 W N 2.373 123.663 121.300 -0.017 0.000 2.691 71 W HA -0.116 4.544 4.660 -0.000 0.000 0.332 71 W C 0.924 177.424 176.519 -0.032 0.000 1.121 71 W CA 0.383 57.714 57.345 -0.023 0.000 1.369 71 W CB 0.240 29.687 29.460 -0.021 0.000 1.180 71 W HN 0.426 nan 8.180 nan 0.000 0.577 72 R N 2.316 122.987 120.500 0.285 0.000 2.626 72 R HA 0.324 4.664 4.340 -0.000 0.000 0.274 72 R C -0.865 175.461 176.300 0.044 0.000 1.031 72 R CA -1.043 55.126 56.100 0.116 0.000 0.898 72 R CB 1.482 31.814 30.300 0.054 0.000 1.222 72 R HN 0.532 nan 8.270 nan 0.000 0.455 73 K N 2.493 122.881 120.400 -0.019 0.000 2.138 73 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 73 K C -1.325 175.167 176.600 -0.180 0.000 1.015 73 K CA -0.452 55.768 56.287 -0.110 0.000 0.917 73 K CB 0.668 33.109 32.500 -0.098 0.000 1.021 73 K HN 0.368 nan 8.250 nan 0.000 0.485 74 L N 3.111 124.134 121.223 -0.334 0.000 2.639 74 L HA 0.298 4.638 4.340 -0.000 0.000 0.264 74 L C -1.938 174.731 176.870 -0.335 0.000 0.948 74 L CA -0.426 54.198 54.840 -0.361 0.000 0.912 74 L CB 1.732 43.424 42.059 -0.611 0.000 1.294 74 L HN 0.380 nan 8.230 nan 0.000 0.412 75 V N 3.449 123.264 119.914 -0.166 0.000 2.370 75 V HA 0.348 4.468 4.120 -0.000 0.000 0.279 75 V C -0.161 175.854 176.094 -0.132 0.000 1.029 75 V CA -0.516 61.620 62.300 -0.272 0.000 0.870 75 V CB 1.417 32.935 31.823 -0.509 0.000 0.984 75 V HN 0.782 nan 8.190 nan 0.000 0.451 76 D N 3.841 124.235 120.400 -0.011 0.000 2.551 76 D HA 0.139 4.779 4.640 -0.000 0.000 0.223 76 D C 0.524 176.867 176.300 0.072 0.000 1.144 76 D CA -0.162 53.960 54.000 0.202 0.000 1.025 76 D CB -0.050 41.018 40.800 0.445 0.000 1.085 76 D HN 0.391 nan 8.370 nan 0.000 0.506 77 F N 1.713 121.764 119.950 0.168 0.000 2.802 77 F HA 0.165 4.692 4.527 -0.000 0.000 0.300 77 F C 2.080 177.957 175.800 0.129 0.000 1.168 77 F CA -0.022 58.064 58.000 0.144 0.000 1.433 77 F CB -0.085 39.013 39.000 0.164 0.000 1.115 77 F HN 0.243 nan 8.300 nan 0.000 0.582 78 R N 0.271 120.916 120.500 0.241 0.000 2.196 78 R HA -0.316 4.024 4.340 -0.000 0.000 0.244 78 R C 2.078 178.456 176.300 0.129 0.000 1.121 78 R CA 2.308 58.487 56.100 0.131 0.000 0.930 78 R CB -0.684 29.626 30.300 0.017 0.000 0.890 78 R HN 0.146 nan 8.270 nan 0.000 0.435 79 E N 0.625 120.905 120.200 0.134 0.000 2.118 79 E HA -0.184 4.165 4.350 -0.000 0.000 0.195 79 E C 1.743 178.430 176.600 0.145 0.000 0.992 79 E CA 1.074 57.546 56.400 0.119 0.000 0.804 79 E CB -0.169 29.601 29.700 0.118 0.000 0.741 79 E HN 0.213 nan 8.360 nan 0.000 0.458 80 L N 0.339 121.702 121.223 0.233 0.000 2.240 80 L HA -0.000 4.340 4.340 -0.000 0.000 0.211 80 L C 1.472 178.490 176.870 0.248 0.000 1.106 80 L CA 1.384 56.367 54.840 0.240 0.000 0.793 80 L CB -0.502 41.760 42.059 0.339 0.000 0.927 80 L HN 0.049 nan 8.230 nan 0.000 0.446 81 N N 1.017 119.853 118.700 0.226 0.000 2.039 81 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 81 N C 1.593 177.107 175.510 0.007 0.000 1.044 81 N CA 1.847 54.956 53.050 0.097 0.000 0.847 81 N CB -0.387 38.143 38.487 0.071 0.000 1.030 81 N HN 0.523 nan 8.380 nan 0.000 0.422 82 K N 0.374 120.790 120.400 0.027 0.000 2.574 82 K HA 0.026 4.346 4.320 -0.000 0.000 0.193 82 K C 1.304 177.914 176.600 0.016 0.000 1.035 82 K CA 0.825 57.112 56.287 -0.000 0.000 0.982 82 K CB 0.203 32.706 32.500 0.004 0.000 0.795 82 K HN -0.125 nan 8.250 nan 0.000 0.491 83 R N -0.501 120.024 120.500 0.042 0.000 2.437 83 R HA 0.118 4.458 4.340 -0.000 0.000 0.257 83 R C 0.659 177.028 176.300 0.115 0.000 0.927 83 R CA 0.519 56.659 56.100 0.066 0.000 1.078 83 R CB 0.504 30.834 30.300 0.051 0.000 1.161 83 R HN 0.219 nan 8.270 nan 0.000 0.529 84 T N -1.479 113.070 114.554 -0.009 0.000 3.252 84 T HA 0.200 4.550 4.350 -0.000 0.000 0.295 84 T C -0.617 173.425 174.700 -1.096 0.000 0.897 84 T CA -0.231 61.693 62.100 -0.293 0.000 0.905 84 T CB 0.081 69.010 68.868 0.102 0.000 1.202 84 T HN -0.080 nan 8.240 nan 0.000 0.592 85 Q N 2.438 121.933 119.800 -0.509 0.000 2.332 85 Q HA 0.236 4.576 4.340 -0.000 0.000 0.263 85 Q C -0.489 175.289 176.000 -0.371 0.000 0.979 85 Q CA 0.594 56.131 55.803 -0.443 0.000 0.885 85 Q CB 0.451 29.064 28.738 -0.208 0.000 1.218 85 Q HN 0.372 nan 8.270 nan 0.000 0.405 86 D N 2.115 122.314 120.400 -0.335 0.000 3.861 86 D HA -0.228 4.412 4.640 -0.000 0.000 0.222 86 D C -1.235 175.110 176.300 0.074 0.000 1.063 86 D CA 0.845 54.762 54.000 -0.138 0.000 1.163 86 D CB -0.368 40.412 40.800 -0.033 0.000 0.765 86 D HN 0.214 nan 8.370 nan 0.000 0.383 87 F N 2.707 122.635 119.950 -0.037 0.000 2.402 87 F HA 0.352 4.879 4.527 -0.000 0.000 0.355 87 F C 1.254 177.142 175.800 0.147 0.000 1.123 87 F CA -1.037 56.971 58.000 0.013 0.000 1.021 87 F CB 0.231 39.234 39.000 0.004 0.000 1.160 87 F HN 0.588 nan 8.300 nan 0.000 0.451 88 W N 1.173 122.559 121.300 0.143 0.000 2.034 88 W HA -0.365 4.294 4.660 -0.000 0.000 0.277 88 W C 0.919 177.464 176.519 0.043 0.000 1.199 88 W CA 1.241 58.621 57.345 0.058 0.000 1.148 88 W CB -0.582 28.898 29.460 0.033 0.000 0.887 88 W HN 0.574 nan 8.180 nan 0.000 0.537 89 E N -0.924 119.606 120.200 0.551 0.000 4.367 89 E HA 0.445 4.794 4.350 -0.000 0.000 0.345 89 E C 0.831 177.514 176.600 0.137 0.000 1.312 89 E CA -0.038 56.507 56.400 0.242 0.000 2.005 89 E CB -0.202 29.543 29.700 0.075 0.000 1.642 89 E HN 0.583 nan 8.360 nan 0.000 0.783 90 V N -2.004 117.944 119.914 0.057 0.000 1.622 90 V HA -0.343 3.777 4.120 -0.000 0.000 0.058 90 V C 0.299 176.405 176.094 0.019 0.000 1.153 90 V CA 1.900 64.212 62.300 0.021 0.000 1.954 90 V CB -2.474 29.351 31.823 0.003 0.000 1.657 90 V HN 0.599 nan 8.190 nan 0.000 0.864 91 Q N -0.116 119.714 119.800 0.049 0.000 2.283 91 Q HA 0.325 4.665 4.340 -0.000 0.000 0.301 91 Q C 0.762 176.793 176.000 0.053 0.000 1.063 91 Q CA 0.283 56.109 55.803 0.038 0.000 0.952 91 Q CB 0.269 29.047 28.738 0.066 0.000 1.166 91 Q HN 0.575 nan 8.270 nan 0.000 0.381 92 L N 3.207 124.458 121.223 0.047 0.000 4.341 92 L HA -0.413 3.927 4.340 -0.000 0.000 0.487 92 L C 1.435 178.394 176.870 0.148 0.000 1.044 92 L CA 0.667 55.576 54.840 0.115 0.000 0.641 92 L CB -1.653 40.511 42.059 0.174 0.000 1.535 92 L HN 1.161 nan 8.230 nan 0.000 0.745 93 G N 1.174 110.035 108.800 0.103 0.000 3.023 93 G HA2 -0.397 3.562 3.960 -0.000 0.000 0.311 93 G HA3 -0.397 3.562 3.960 -0.000 0.000 0.311 93 G C 0.632 175.595 174.900 0.104 0.000 1.098 93 G CA 1.100 46.259 45.100 0.098 0.000 1.027 93 G HN 0.664 nan 8.290 nan 0.000 0.991 94 I N 0.317 120.969 120.570 0.136 0.000 2.577 94 I HA 0.469 4.639 4.170 -0.000 0.000 0.305 94 I C -1.996 174.203 176.117 0.135 0.000 0.986 94 I CA -2.689 58.676 61.300 0.108 0.000 1.189 94 I CB 1.010 39.060 38.000 0.083 0.000 1.355 94 I HN 0.177 nan 8.210 nan 0.000 0.476 95 P HA -0.082 nan 4.420 nan 0.000 0.271 95 P C 0.116 177.486 177.300 0.117 0.000 1.601 95 P CA 0.544 63.712 63.100 0.113 0.000 0.856 95 P CB -0.859 30.891 31.700 0.084 0.000 1.820 96 H N 0.515 119.561 119.070 -0.040 0.000 3.946 96 H HA -0.082 4.474 4.556 -0.000 0.000 0.278 96 H C -2.348 172.815 175.328 -0.274 0.000 0.686 96 H CA -0.448 55.419 56.048 -0.303 0.000 0.799 96 H CB -0.502 29.046 29.762 -0.357 0.000 1.299 96 H HN 0.161 nan 8.280 nan 0.000 0.310 97 P HA 0.084 nan 4.420 nan 0.000 0.263 97 P C 0.595 177.479 177.300 -0.694 0.000 1.276 97 P CA 0.700 63.464 63.100 -0.560 0.000 0.986 97 P CB 0.067 31.511 31.700 -0.427 0.000 1.105 98 A N 3.971 126.556 122.820 -0.391 0.000 2.234 98 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 98 A C 2.181 179.628 177.584 -0.229 0.000 1.167 98 A CA 1.730 53.609 52.037 -0.262 0.000 0.698 98 A CB -0.988 17.938 19.000 -0.124 0.000 0.779 98 A HN 0.518 nan 8.150 nan 0.000 0.475 99 G N -0.121 108.540 108.800 -0.232 0.000 2.417 99 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 99 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 99 G C 1.381 176.179 174.900 -0.171 0.000 1.187 99 G CA 0.754 45.757 45.100 -0.163 0.000 0.804 99 G HN 0.590 nan 8.290 nan 0.000 0.534 100 L N 1.914 123.012 121.223 -0.209 0.000 2.113 100 L HA -0.289 4.051 4.340 -0.000 0.000 0.221 100 L C 2.741 179.519 176.870 -0.154 0.000 1.084 100 L CA 3.090 57.830 54.840 -0.165 0.000 0.787 100 L CB -0.584 41.354 42.059 -0.201 0.000 0.893 100 L HN 0.485 nan 8.230 nan 0.000 0.440 101 K N -1.036 119.258 120.400 -0.176 0.000 2.360 101 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 101 K C 1.815 178.301 176.600 -0.189 0.000 1.046 101 K CA 1.796 57.978 56.287 -0.176 0.000 0.945 101 K CB -0.340 32.063 32.500 -0.160 0.000 0.750 101 K HN 0.403 nan 8.250 nan 0.000 0.464 102 K N 0.611 120.920 120.400 -0.151 0.000 2.323 102 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 102 K C 0.046 176.572 176.600 -0.122 0.000 1.043 102 K CA 0.033 56.245 56.287 -0.125 0.000 0.997 102 K CB 0.352 32.796 32.500 -0.093 0.000 0.807 102 K HN -0.007 nan 8.250 nan 0.000 0.497 103 K N 1.631 121.958 120.400 -0.121 0.000 2.414 103 K HA -0.050 4.269 4.320 -0.000 0.000 0.272 103 K C 0.859 177.385 176.600 -0.123 0.000 0.993 103 K CA 0.354 56.583 56.287 -0.096 0.000 0.964 103 K CB 0.867 33.328 32.500 -0.066 0.000 0.925 103 K HN 0.002 nan 8.250 nan 0.000 0.487 104 K N 1.047 121.391 120.400 -0.093 0.000 2.002 104 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 104 K C 0.238 176.753 176.600 -0.143 0.000 1.048 104 K CA 1.220 57.454 56.287 -0.088 0.000 0.930 104 K CB 0.178 32.649 32.500 -0.049 0.000 0.714 104 K HN 0.627 nan 8.250 nan 0.000 0.438 105 S N -0.283 115.276 115.700 -0.235 0.000 2.600 105 S HA 0.614 5.084 4.470 -0.000 0.000 0.300 105 S C -0.853 173.576 174.600 -0.285 0.000 1.087 105 S CA -1.120 56.812 58.200 -0.447 0.000 0.965 105 S CB 2.522 65.255 63.200 -0.778 0.000 1.089 105 S HN -0.045 nan 8.310 nan 0.000 0.496 106 V N 1.303 121.077 119.914 -0.234 0.000 2.686 106 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 106 V C -0.422 175.710 176.094 0.064 0.000 1.065 106 V CA -0.421 61.888 62.300 0.015 0.000 0.894 106 V CB 2.157 34.033 31.823 0.088 0.000 1.004 106 V HN 1.065 nan 8.190 nan 0.000 0.424 107 T N 3.295 117.954 114.554 0.175 0.000 2.912 107 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 107 T C -0.667 174.067 174.700 0.057 0.000 1.030 107 T CA -0.473 61.703 62.100 0.126 0.000 1.020 107 T CB 2.016 70.987 68.868 0.172 0.000 1.056 107 T HN 0.380 nan 8.240 nan 0.000 0.480 108 V N 3.452 123.366 119.914 -0.000 0.000 2.459 108 V HA 0.588 4.708 4.120 -0.000 0.000 0.295 108 V C -0.449 175.579 176.094 -0.109 0.000 1.029 108 V CA -0.773 61.444 62.300 -0.137 0.000 0.874 108 V CB 1.295 33.022 31.823 -0.159 0.000 0.985 108 V HN 0.660 nan 8.190 nan 0.000 0.438 109 L N 2.693 123.827 121.223 -0.147 0.000 2.323 109 L HA 0.642 4.981 4.340 -0.000 0.000 0.265 109 L C -0.404 176.392 176.870 -0.123 0.000 1.012 109 L CA -0.622 54.150 54.840 -0.114 0.000 0.820 109 L CB 2.030 44.022 42.059 -0.110 0.000 1.334 109 L HN 0.489 nan 8.230 nan 0.000 0.427 110 D N 1.004 121.339 120.400 -0.107 0.000 2.540 110 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 110 D C 0.632 176.838 176.300 -0.155 0.000 1.159 110 D CA -0.268 53.665 54.000 -0.110 0.000 0.974 110 D CB 1.198 41.947 40.800 -0.084 0.000 0.996 110 D HN 0.326 nan 8.370 nan 0.000 0.512 111 V N 1.292 121.089 119.914 -0.196 0.000 3.623 111 V HA 0.205 4.325 4.120 -0.000 0.000 0.274 111 V C 1.948 177.737 176.094 -0.508 0.000 1.244 111 V CA 0.722 62.843 62.300 -0.297 0.000 1.182 111 V CB -0.450 31.206 31.823 -0.278 0.000 0.925 111 V HN 0.342 nan 8.190 nan 0.000 0.462 112 G N 0.478 109.040 108.800 -0.397 0.000 2.485 112 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.221 112 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.221 112 G C 1.078 175.678 174.900 -0.500 0.000 1.115 112 G CA 0.977 45.804 45.100 -0.454 0.000 0.751 112 G HN 0.527 nan 8.290 nan 0.000 0.567 113 D N 1.036 121.196 120.400 -0.400 0.000 2.190 113 D HA 0.008 4.647 4.640 -0.000 0.000 0.200 113 D C 2.267 177.996 176.300 -0.951 0.000 0.992 113 D CA 0.885 54.614 54.000 -0.451 0.000 0.854 113 D CB -0.367 40.276 40.800 -0.262 0.000 0.936 113 D HN 0.398 nan 8.370 nan 0.000 0.462 114 A N -0.640 121.639 122.820 -0.903 0.000 2.199 114 A HA 0.001 4.320 4.320 -0.000 0.000 0.300 114 A C 0.577 177.638 177.584 -0.871 0.000 1.308 114 A CA 0.736 52.155 52.037 -1.029 0.000 0.886 114 A CB -0.331 17.846 19.000 -1.373 0.000 1.139 114 A HN 0.326 nan 8.150 nan 0.000 0.513 115 Y N -3.627 116.267 120.300 -0.675 0.000 2.884 115 Y HA -0.363 4.187 4.550 -0.000 0.000 0.483 115 Y C 1.534 177.404 175.900 -0.051 0.000 1.209 115 Y CA 1.958 59.872 58.100 -0.309 0.000 2.681 115 Y CB -2.666 35.657 38.460 -0.229 0.000 0.894 115 Y HN 0.793 nan 8.280 nan 0.000 0.529 116 F N 1.283 121.297 119.950 0.107 0.000 2.699 116 F HA 0.119 4.645 4.527 -0.000 0.000 0.298 116 F C 1.873 177.734 175.800 0.101 0.000 1.154 116 F CA 0.720 58.787 58.000 0.111 0.000 1.457 116 F CB -0.324 38.726 39.000 0.084 0.000 1.106 116 F HN 0.148 nan 8.300 nan 0.000 0.585 117 S N 0.848 116.771 115.700 0.371 0.000 2.325 117 S HA 0.019 4.489 4.470 -0.000 0.000 0.214 117 S C 0.798 175.552 174.600 0.257 0.000 1.031 117 S CA 0.321 58.718 58.200 0.327 0.000 0.972 117 S CB -1.106 62.225 63.200 0.219 0.000 0.908 117 S HN 0.100 nan 8.310 nan 0.000 0.453 118 V N 5.900 125.962 119.914 0.246 0.000 2.540 118 V HA 0.191 4.310 4.120 -0.000 0.000 0.297 118 V C -1.799 174.410 176.094 0.191 0.000 1.024 118 V CA -1.388 61.044 62.300 0.220 0.000 1.105 118 V CB -0.244 31.731 31.823 0.254 0.000 0.938 118 V HN 0.418 nan 8.190 nan 0.000 0.482 119 P HA 0.210 nan 4.420 nan 0.000 0.273 119 P C -0.730 176.653 177.300 0.138 0.000 1.250 119 P CA -0.457 62.727 63.100 0.141 0.000 0.793 119 P CB 1.104 32.871 31.700 0.112 0.000 1.011 120 L N 1.131 122.432 121.223 0.130 0.000 2.334 120 L HA 0.412 4.752 4.340 -0.000 0.000 0.276 120 L C -0.086 176.852 176.870 0.113 0.000 1.014 120 L CA -0.717 54.195 54.840 0.120 0.000 0.815 120 L CB 0.926 43.049 42.059 0.107 0.000 1.268 120 L HN 0.239 nan 8.230 nan 0.000 0.428 121 D N 2.481 122.949 120.400 0.114 0.000 2.531 121 D HA -0.104 4.536 4.640 -0.000 0.000 0.239 121 D C 1.060 177.436 176.300 0.126 0.000 1.144 121 D CA 0.497 54.566 54.000 0.115 0.000 0.869 121 D CB 0.996 41.866 40.800 0.116 0.000 1.160 121 D HN 0.676 nan 8.370 nan 0.000 0.484 122 E N 2.686 122.941 120.200 0.092 0.000 2.095 122 E HA -0.255 4.095 4.350 -0.000 0.000 0.212 122 E C 0.855 177.489 176.600 0.057 0.000 1.044 122 E CA 2.095 58.535 56.400 0.067 0.000 0.857 122 E CB 0.006 29.737 29.700 0.052 0.000 0.764 122 E HN 0.618 nan 8.360 nan 0.000 0.462 123 D N -1.454 118.994 120.400 0.081 0.000 2.363 123 D HA -0.084 4.556 4.640 -0.000 0.000 0.226 123 D C 1.200 177.524 176.300 0.041 0.000 1.020 123 D CA 0.303 54.333 54.000 0.050 0.000 0.892 123 D CB -0.031 40.821 40.800 0.088 0.000 0.900 123 D HN 0.226 nan 8.370 nan 0.000 0.531 124 F N 1.262 121.175 119.950 -0.062 0.000 2.622 124 F HA 0.176 4.703 4.527 -0.000 0.000 0.288 124 F C 2.149 177.855 175.800 -0.156 0.000 1.120 124 F CA -0.087 57.885 58.000 -0.047 0.000 1.423 124 F CB 0.274 39.295 39.000 0.034 0.000 1.127 124 F HN -0.316 nan 8.300 nan 0.000 0.588 125 R N 1.157 121.637 120.500 -0.034 0.000 2.134 125 R HA -0.265 4.075 4.340 -0.000 0.000 0.248 125 R C 2.177 178.386 176.300 -0.152 0.000 1.143 125 R CA 2.403 58.472 56.100 -0.051 0.000 0.957 125 R CB -0.603 29.711 30.300 0.022 0.000 0.867 125 R HN 0.378 nan 8.270 nan 0.000 0.441 126 K N -0.451 119.795 120.400 -0.256 0.000 2.152 126 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 126 K C 1.211 177.641 176.600 -0.282 0.000 1.048 126 K CA 1.671 57.819 56.287 -0.232 0.000 0.933 126 K CB -0.373 31.972 32.500 -0.258 0.000 0.721 126 K HN 0.214 nan 8.250 nan 0.000 0.447 127 Y N 2.402 122.422 120.300 -0.466 0.000 2.632 127 Y HA -0.024 4.526 4.550 -0.000 0.000 0.301 127 Y C 1.678 177.367 175.900 -0.351 0.000 1.172 127 Y CA 0.916 58.623 58.100 -0.654 0.000 1.328 127 Y CB -0.370 37.440 38.460 -1.084 0.000 1.016 127 Y HN 0.318 nan 8.280 nan 0.000 0.529 128 T N -2.850 111.669 114.554 -0.058 0.000 3.214 128 T HA 0.599 4.949 4.350 -0.000 0.000 0.264 128 T C 0.696 175.641 174.700 0.409 0.000 1.012 128 T CA -0.154 62.077 62.100 0.219 0.000 0.901 128 T CB -0.517 68.470 68.868 0.197 0.000 1.070 128 T HN 0.169 nan 8.240 nan 0.000 0.561 129 A N 1.892 124.870 122.820 0.264 0.000 2.445 129 A HA 0.608 4.928 4.320 -0.000 0.000 0.242 129 A C -0.175 177.579 177.584 0.284 0.000 1.075 129 A CA -0.505 51.663 52.037 0.218 0.000 0.777 129 A CB -0.326 18.753 19.000 0.131 0.000 1.013 129 A HN 0.935 nan 8.150 nan 0.000 0.493 130 F N -1.094 118.884 119.950 0.047 0.000 2.665 130 F HA 0.699 5.226 4.527 -0.000 0.000 0.308 130 F C -0.741 175.045 175.800 -0.022 0.000 1.112 130 F CA -0.616 57.377 58.000 -0.012 0.000 0.972 130 F CB 1.371 40.358 39.000 -0.023 0.000 1.295 130 F HN 0.327 nan 8.300 nan 0.000 0.440 131 T N 4.978 119.513 114.554 -0.032 0.000 2.906 131 T HA 0.484 4.834 4.350 -0.000 0.000 0.302 131 T C -0.280 174.387 174.700 -0.056 0.000 1.002 131 T CA -0.452 61.560 62.100 -0.146 0.000 0.988 131 T CB 0.796 69.587 68.868 -0.129 0.000 0.972 131 T HN 0.616 nan 8.240 nan 0.000 0.447 132 I N 6.254 126.796 120.570 -0.048 0.000 2.533 132 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 132 I C -1.597 174.485 176.117 -0.057 0.000 1.109 132 I CA -1.761 59.535 61.300 -0.007 0.000 1.412 132 I CB 0.347 38.368 38.000 0.035 0.000 1.396 132 I HN 0.300 nan 8.210 nan 0.000 0.543 133 P HA 0.162 nan 4.420 nan 0.000 0.289 133 P C -0.890 176.373 177.300 -0.061 0.000 1.299 133 P CA -0.447 62.614 63.100 -0.064 0.000 0.766 133 P CB 0.798 32.463 31.700 -0.059 0.000 1.226 134 S N -1.024 114.641 115.700 -0.058 0.000 2.502 134 S HA 0.503 4.972 4.470 -0.000 0.000 0.304 134 S C 0.271 174.842 174.600 -0.048 0.000 1.097 134 S CA -0.976 57.192 58.200 -0.054 0.000 1.045 134 S CB 0.439 63.606 63.200 -0.055 0.000 1.019 134 S HN 0.261 nan 8.310 nan 0.000 0.481 135 I N 2.848 123.389 120.570 -0.048 0.000 2.668 135 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 135 I C 1.189 177.283 176.117 -0.038 0.000 1.168 135 I CA 0.267 61.541 61.300 -0.044 0.000 1.424 135 I CB -0.287 37.688 38.000 -0.043 0.000 1.377 135 I HN 1.002 nan 8.210 nan 0.000 0.560 136 N N 5.271 123.950 118.700 -0.035 0.000 2.681 136 N HA -0.288 4.452 4.740 -0.000 0.000 0.250 136 N C 0.168 175.659 175.510 -0.031 0.000 1.133 136 N CA 1.249 54.281 53.050 -0.031 0.000 0.732 136 N CB -0.773 37.697 38.487 -0.027 0.000 1.107 136 N HN 0.831 nan 8.380 nan 0.000 0.559 137 N N -1.783 116.896 118.700 -0.035 0.000 2.741 137 N HA -0.258 4.482 4.740 -0.000 0.000 0.250 137 N C 0.928 176.416 175.510 -0.037 0.000 1.115 137 N CA 1.379 54.407 53.050 -0.037 0.000 0.724 137 N CB -1.420 37.047 38.487 -0.033 0.000 1.090 137 N HN 0.904 nan 8.380 nan 0.000 0.558 138 E N -0.552 119.625 120.200 -0.037 0.000 2.007 138 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 138 E C 0.778 177.354 176.600 -0.039 0.000 0.999 138 E CA 1.034 57.413 56.400 -0.035 0.000 0.811 138 E CB -0.279 29.401 29.700 -0.033 0.000 0.762 138 E HN 0.201 nan 8.360 nan 0.000 0.450 139 T N 1.815 116.342 114.554 -0.045 0.000 2.899 139 T HA 0.302 4.651 4.350 -0.000 0.000 0.284 139 T C -2.427 172.237 174.700 -0.060 0.000 1.004 139 T CA -2.090 59.979 62.100 -0.052 0.000 1.043 139 T CB 1.273 70.108 68.868 -0.055 0.000 1.013 139 T HN -0.006 nan 8.240 nan 0.000 0.518 140 P HA 0.271 nan 4.420 nan 0.000 0.273 140 P C -0.167 177.077 177.300 -0.093 0.000 1.250 140 P CA -0.353 62.701 63.100 -0.078 0.000 0.793 140 P CB 0.129 31.779 31.700 -0.084 0.000 1.011 141 G N 0.310 109.049 108.800 -0.101 0.000 2.491 141 G HA2 0.286 4.246 3.960 -0.000 0.000 0.238 141 G HA3 0.286 4.246 3.960 -0.000 0.000 0.238 141 G C -0.318 174.479 174.900 -0.171 0.000 1.277 141 G CA -0.450 44.577 45.100 -0.122 0.000 0.851 141 G HN 0.370 nan 8.290 nan 0.000 0.573 142 I N 1.959 122.407 120.570 -0.202 0.000 2.291 142 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 142 I C 0.590 176.412 176.117 -0.492 0.000 1.050 142 I CA -0.321 60.781 61.300 -0.331 0.000 1.245 142 I CB 0.703 38.528 38.000 -0.293 0.000 1.405 142 I HN 0.268 nan 8.210 nan 0.000 0.478 143 R N 5.942 126.127 120.500 -0.526 0.000 2.254 143 R HA 0.503 4.843 4.340 -0.000 0.000 0.318 143 R C -1.333 174.506 176.300 -0.769 0.000 1.031 143 R CA -0.578 55.191 56.100 -0.551 0.000 0.905 143 R CB 0.857 30.952 30.300 -0.342 0.000 1.050 143 R HN 0.417 nan 8.270 nan 0.000 0.456 144 Y N 1.017 120.850 120.300 -0.779 0.000 2.468 144 Y HA 0.200 4.750 4.550 -0.000 0.000 0.342 144 Y C 0.488 176.091 175.900 -0.494 0.000 1.021 144 Y CA -0.903 56.804 58.100 -0.656 0.000 1.079 144 Y CB 1.863 39.894 38.460 -0.715 0.000 1.226 144 Y HN 0.496 nan 8.280 nan 0.000 0.460 145 Q N 0.767 120.562 119.800 -0.007 0.000 2.297 145 Q HA 0.503 4.842 4.340 -0.000 0.000 0.269 145 Q C -1.732 174.361 176.000 0.154 0.000 1.051 145 Q CA -0.986 54.897 55.803 0.133 0.000 0.869 145 Q CB 1.686 30.473 28.738 0.083 0.000 1.346 145 Q HN 0.700 nan 8.270 nan 0.000 0.457 146 Y N 0.943 121.364 120.300 0.202 0.000 2.304 146 Y HA 0.174 4.724 4.550 -0.000 0.000 0.327 146 Y C 0.862 176.817 175.900 0.092 0.000 1.209 146 Y CA 0.169 58.366 58.100 0.161 0.000 1.299 146 Y CB 1.166 39.710 38.460 0.140 0.000 1.249 146 Y HN 0.739 nan 8.280 nan 0.000 0.519 147 N N 0.475 119.325 118.700 0.249 0.000 2.332 147 N HA 0.065 4.804 4.740 -0.000 0.000 0.190 147 N C -0.366 175.263 175.510 0.198 0.000 1.117 147 N CA 0.473 53.629 53.050 0.175 0.000 0.883 147 N CB 0.728 39.280 38.487 0.109 0.000 1.089 147 N HN 0.368 nan 8.380 nan 0.000 0.480 148 V N -1.244 118.835 119.914 0.276 0.000 3.234 148 V HA 0.539 4.659 4.120 -0.000 0.000 0.317 148 V C 0.421 176.639 176.094 0.207 0.000 1.147 148 V CA -1.167 61.283 62.300 0.250 0.000 1.037 148 V CB 1.023 33.019 31.823 0.289 0.000 1.148 148 V HN -0.130 nan 8.190 nan 0.000 0.455 149 L N 1.982 123.303 121.223 0.165 0.000 2.499 149 L HA 0.340 4.680 4.340 -0.000 0.000 0.273 149 L C -2.240 174.617 176.870 -0.022 0.000 1.195 149 L CA -1.056 53.825 54.840 0.067 0.000 0.882 149 L CB 0.153 42.238 42.059 0.043 0.000 1.133 149 L HN 0.498 nan 8.230 nan 0.000 0.483 150 P HA 0.211 nan 4.420 nan 0.000 0.284 150 P C -0.221 176.995 177.300 -0.140 0.000 1.258 150 P CA -0.654 62.136 63.100 -0.517 0.000 0.824 150 P CB 1.034 32.121 31.700 -1.023 0.000 1.038 151 Q N 1.175 120.998 119.800 0.038 0.000 2.124 151 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 151 Q C 1.683 177.781 176.000 0.164 0.000 0.977 151 Q CA 2.013 57.930 55.803 0.190 0.000 0.850 151 Q CB -0.563 28.284 28.738 0.182 0.000 0.901 151 Q HN 0.686 nan 8.270 nan 0.000 0.429 152 G N -1.620 107.313 108.800 0.222 0.000 3.502 152 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.267 152 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.267 152 G C 0.170 175.191 174.900 0.202 0.000 1.090 152 G CA -0.498 44.767 45.100 0.276 0.000 0.795 152 G HN 0.342 nan 8.290 nan 0.000 0.535 153 W N 1.277 122.419 121.300 -0.263 0.000 3.047 153 W HA 0.214 4.873 4.660 -0.000 0.000 0.250 153 W C 1.577 177.912 176.519 -0.306 0.000 1.314 153 W CA -0.323 56.751 57.345 -0.452 0.000 1.540 153 W CB 0.134 29.199 29.460 -0.659 0.000 1.127 153 W HN 0.227 nan 8.180 nan 0.000 0.679 154 K N -2.226 117.925 120.400 -0.414 0.000 4.104 154 K HA -0.282 4.038 4.320 -0.000 0.000 0.367 154 K C 1.530 177.636 176.600 -0.823 0.000 0.615 154 K CA 1.821 57.785 56.287 -0.538 0.000 1.598 154 K CB -1.858 30.390 32.500 -0.421 0.000 1.261 154 K HN 0.318 nan 8.250 nan 0.000 0.503 155 G N -0.424 107.433 108.800 -1.571 0.000 2.848 155 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.208 155 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.208 155 G C 1.159 175.426 174.900 -1.055 0.000 1.152 155 G CA 0.972 44.971 45.100 -1.836 0.000 0.789 155 G HN 0.285 nan 8.290 nan 0.000 0.531 156 S N 1.082 116.350 115.700 -0.720 0.000 2.384 156 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 156 S C 0.034 174.309 174.600 -0.541 0.000 1.041 156 S CA 0.729 58.595 58.200 -0.557 0.000 0.948 156 S CB -0.339 62.371 63.200 -0.816 0.000 0.872 156 S HN 0.287 nan 8.310 nan 0.000 0.512 157 P HA -0.045 nan 4.420 nan 0.000 0.219 157 P C 1.175 178.441 177.300 -0.055 0.000 1.146 157 P CA 1.310 64.333 63.100 -0.129 0.000 0.808 157 P CB -0.073 31.564 31.700 -0.105 0.000 0.779 158 A N 0.710 123.422 122.820 -0.181 0.000 1.835 158 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 158 A C 2.373 179.916 177.584 -0.068 0.000 1.199 158 A CA 1.627 53.582 52.037 -0.136 0.000 0.615 158 A CB -1.625 17.233 19.000 -0.236 0.000 0.838 158 A HN 0.104 nan 8.150 nan 0.000 0.444 159 I N -2.006 118.511 120.570 -0.088 0.000 2.335 159 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 159 I C 2.212 178.383 176.117 0.089 0.000 1.129 159 I CA 1.473 62.773 61.300 0.001 0.000 1.402 159 I CB -0.182 37.833 38.000 0.025 0.000 1.069 159 I HN 0.446 nan 8.210 nan 0.000 0.424 160 F N 0.837 120.771 119.950 -0.028 0.000 2.743 160 F HA -0.031 4.496 4.527 -0.000 0.000 0.297 160 F C 2.420 178.240 175.800 0.033 0.000 1.131 160 F CA 0.593 58.620 58.000 0.046 0.000 1.426 160 F CB -0.219 38.880 39.000 0.165 0.000 1.116 160 F HN 0.008 nan 8.300 nan 0.000 0.583 161 Q N 0.170 120.017 119.800 0.079 0.000 2.173 161 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 161 Q C 2.077 178.019 176.000 -0.096 0.000 0.989 161 Q CA 2.228 58.035 55.803 0.007 0.000 0.872 161 Q CB -0.112 28.639 28.738 0.023 0.000 0.909 161 Q HN 0.465 nan 8.270 nan 0.000 0.420 162 S N 0.567 116.194 115.700 -0.123 0.000 2.359 162 S HA -0.170 4.300 4.470 -0.000 0.000 0.222 162 S C 2.089 176.556 174.600 -0.221 0.000 1.038 162 S CA 1.636 59.754 58.200 -0.137 0.000 1.051 162 S CB -0.484 62.648 63.200 -0.112 0.000 0.944 162 S HN 0.416 nan 8.310 nan 0.000 0.433 163 S N 1.622 117.085 115.700 -0.394 0.000 2.383 163 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 163 S C 1.879 176.189 174.600 -0.482 0.000 1.030 163 S CA 1.554 59.443 58.200 -0.519 0.000 1.002 163 S CB -0.401 62.272 63.200 -0.878 0.000 0.829 163 S HN 0.417 nan 8.310 nan 0.000 0.467 164 M N 1.966 121.284 119.600 -0.471 0.000 2.229 164 M HA -0.039 4.441 4.480 -0.000 0.000 0.264 164 M C 1.936 178.167 176.300 -0.115 0.000 1.063 164 M CA 1.400 56.614 55.300 -0.142 0.000 1.114 164 M CB -1.022 31.641 32.600 0.105 0.000 1.387 164 M HN 0.145 nan 8.290 nan 0.000 0.420 165 T N 0.928 115.413 114.554 -0.114 0.000 2.746 165 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 165 T C 1.792 176.419 174.700 -0.121 0.000 1.039 165 T CA 1.352 63.400 62.100 -0.086 0.000 1.142 165 T CB -0.131 68.700 68.868 -0.061 0.000 0.866 165 T HN 0.301 nan 8.240 nan 0.000 0.444 166 K N 1.338 121.647 120.400 -0.152 0.000 1.965 166 K HA 0.047 4.367 4.320 -0.000 0.000 0.214 166 K C 2.241 178.651 176.600 -0.316 0.000 1.046 166 K CA 1.144 57.333 56.287 -0.163 0.000 0.944 166 K CB -1.148 31.283 32.500 -0.114 0.000 0.726 166 K HN 0.351 nan 8.250 nan 0.000 0.441 167 I N 1.163 121.474 120.570 -0.432 0.000 2.182 167 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 167 I C 2.311 178.137 176.117 -0.486 0.000 1.073 167 I CA 1.442 62.280 61.300 -0.771 0.000 1.335 167 I CB -0.285 37.470 38.000 -0.408 0.000 1.031 167 I HN 0.088 nan 8.210 nan 0.000 0.420 168 L N -0.520 120.566 121.223 -0.227 0.000 2.307 168 L HA -0.069 4.271 4.340 -0.000 0.000 0.211 168 L C 2.537 179.351 176.870 -0.094 0.000 1.099 168 L CA 0.294 55.074 54.840 -0.100 0.000 0.816 168 L CB -0.487 41.533 42.059 -0.065 0.000 0.952 168 L HN 0.221 nan 8.230 nan 0.000 0.455 169 E N 1.216 121.344 120.200 -0.121 0.000 2.095 169 E HA -0.266 4.084 4.350 -0.000 0.000 0.212 169 E C -0.453 176.102 176.600 -0.075 0.000 1.044 169 E CA 2.275 58.628 56.400 -0.079 0.000 0.857 169 E CB -1.155 28.503 29.700 -0.071 0.000 0.764 169 E HN 0.269 nan 8.360 nan 0.000 0.462 170 P HA -0.152 nan 4.420 nan 0.000 0.216 170 P C 1.429 178.643 177.300 -0.143 0.000 1.153 170 P CA 1.267 64.324 63.100 -0.072 0.000 0.858 170 P CB -0.344 31.360 31.700 0.007 0.000 0.789 171 F N 0.727 120.429 119.950 -0.413 0.000 2.146 171 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 171 F C 1.915 177.590 175.800 -0.207 0.000 1.096 171 F CA 1.562 59.315 58.000 -0.411 0.000 1.275 171 F CB -0.339 38.327 39.000 -0.557 0.000 1.008 171 F HN -0.251 nan 8.300 nan 0.000 0.480 172 K N 0.120 120.558 120.400 0.063 0.000 2.283 172 K HA -0.183 4.136 4.320 -0.000 0.000 0.202 172 K C 2.109 178.669 176.600 -0.066 0.000 1.048 172 K CA 1.004 57.308 56.287 0.029 0.000 0.948 172 K CB -0.091 32.436 32.500 0.045 0.000 0.742 172 K HN 0.267 nan 8.250 nan 0.000 0.458 173 K N 1.082 121.429 120.400 -0.089 0.000 1.991 173 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 173 K C 1.765 178.285 176.600 -0.133 0.000 1.045 173 K CA 1.115 57.349 56.287 -0.088 0.000 0.937 173 K CB 0.173 32.634 32.500 -0.065 0.000 0.720 173 K HN 0.021 nan 8.250 nan 0.000 0.438 174 Q N 0.546 120.229 119.800 -0.196 0.000 2.561 174 Q HA -0.065 4.275 4.340 -0.000 0.000 0.217 174 Q C -0.307 175.521 176.000 -0.287 0.000 0.980 174 Q CA 0.743 56.407 55.803 -0.232 0.000 0.927 174 Q CB -0.059 28.511 28.738 -0.279 0.000 0.980 174 Q HN 0.334 nan 8.270 nan 0.000 0.525 175 N N 0.344 118.873 118.700 -0.285 0.000 2.824 175 N HA 0.096 4.836 4.740 -0.000 0.000 0.224 175 N C -2.430 173.007 175.510 -0.121 0.000 1.418 175 N CA -0.563 52.336 53.050 -0.251 0.000 0.743 175 N CB 1.612 39.826 38.487 -0.455 0.000 1.395 175 N HN 0.018 nan 8.380 nan 0.000 0.548 176 P HA 0.084 nan 4.420 nan 0.000 0.249 176 P C 0.299 177.582 177.300 -0.028 0.000 1.229 176 P CA 0.548 63.622 63.100 -0.044 0.000 0.788 176 P CB 0.827 32.501 31.700 -0.044 0.000 1.072 177 D N 0.642 121.024 120.400 -0.030 0.000 2.091 177 D HA 0.017 4.657 4.640 -0.000 0.000 0.199 177 D C 1.178 177.483 176.300 0.008 0.000 0.980 177 D CA 0.610 54.601 54.000 -0.014 0.000 0.831 177 D CB -0.423 40.368 40.800 -0.016 0.000 0.987 177 D HN 0.195 nan 8.370 nan 0.000 0.460 178 I N 2.088 122.675 120.570 0.027 0.000 2.668 178 I HA -0.058 4.112 4.170 -0.000 0.000 0.285 178 I C -0.076 176.091 176.117 0.083 0.000 1.168 178 I CA -0.121 61.225 61.300 0.078 0.000 1.424 178 I CB 0.726 38.812 38.000 0.142 0.000 1.377 178 I HN -0.268 nan 8.210 nan 0.000 0.560 179 V N 8.104 128.060 119.914 0.071 0.000 2.509 179 V HA 0.402 4.522 4.120 -0.000 0.000 0.284 179 V C 0.185 176.337 176.094 0.097 0.000 1.047 179 V CA -0.466 61.869 62.300 0.059 0.000 0.952 179 V CB 1.559 33.391 31.823 0.016 0.000 0.988 179 V HN 0.451 nan 8.190 nan 0.000 0.469 180 I N 4.856 125.490 120.570 0.106 0.000 2.476 180 I HA 0.340 4.510 4.170 -0.000 0.000 0.281 180 I C -1.504 174.738 176.117 0.208 0.000 1.040 180 I CA -0.521 60.857 61.300 0.129 0.000 1.094 180 I CB 1.611 39.652 38.000 0.069 0.000 1.219 180 I HN 0.640 nan 8.210 nan 0.000 0.450 181 Y N 6.411 126.784 120.300 0.120 0.000 2.328 181 Y HA 0.366 4.916 4.550 -0.000 0.000 0.336 181 Y C -0.209 175.854 175.900 0.272 0.000 0.960 181 Y CA -0.844 57.355 58.100 0.165 0.000 1.134 181 Y CB 1.519 40.062 38.460 0.139 0.000 1.166 181 Y HN 0.534 nan 8.280 nan 0.000 0.464 182 Q N 6.022 125.702 119.800 -0.200 0.000 2.322 182 Q HA 0.265 4.605 4.340 -0.000 0.000 0.256 182 Q C -2.102 173.668 176.000 -0.384 0.000 0.960 182 Q CA -0.595 55.105 55.803 -0.172 0.000 0.934 182 Q CB 0.641 29.365 28.738 -0.023 0.000 1.200 182 Q HN 0.733 nan 8.270 nan 0.000 0.435 183 Y N 7.098 127.246 120.300 -0.252 0.000 2.326 183 Y HA 0.262 4.811 4.550 -0.000 0.000 0.329 183 Y C 0.267 176.219 175.900 0.087 0.000 0.973 183 Y CA -0.493 57.527 58.100 -0.132 0.000 1.162 183 Y CB 0.743 39.182 38.460 -0.036 0.000 1.147 183 Y HN 0.940 nan 8.280 nan 0.000 0.456 184 M N 2.495 121.788 119.600 -0.512 0.000 7.302 184 M HA -0.393 4.087 4.480 -0.000 0.000 0.128 184 M C 0.040 176.336 176.300 -0.006 0.000 0.482 184 M CA 2.540 57.622 55.300 -0.363 0.000 1.308 184 M CB -1.458 30.880 32.600 -0.437 0.000 0.440 184 M HN 0.732 nan 8.290 nan 0.000 0.249 185 D N -0.093 120.360 120.400 0.088 0.000 2.490 185 D HA 0.234 4.874 4.640 -0.000 0.000 0.246 185 D C -0.518 175.795 176.300 0.020 0.000 1.196 185 D CA 0.160 54.233 54.000 0.121 0.000 0.812 185 D CB 0.860 41.737 40.800 0.128 0.000 1.191 185 D HN 0.466 nan 8.370 nan 0.000 0.531 186 D N 0.377 120.804 120.400 0.046 0.000 2.374 186 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 186 D C -0.082 176.169 176.300 -0.081 0.000 0.991 186 D CA -0.517 53.443 54.000 -0.067 0.000 0.960 186 D CB 2.418 43.132 40.800 -0.144 0.000 1.284 186 D HN -0.088 nan 8.370 nan 0.000 0.512 187 L N 1.298 122.438 121.223 -0.139 0.000 2.313 187 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 187 L C -1.014 175.799 176.870 -0.096 0.000 1.013 187 L CA -0.860 53.946 54.840 -0.057 0.000 0.816 187 L CB 0.982 43.004 42.059 -0.061 0.000 1.236 187 L HN 0.255 nan 8.230 nan 0.000 0.419 188 Y N 2.666 123.027 120.300 0.100 0.000 2.326 188 Y HA 0.395 4.945 4.550 -0.000 0.000 0.337 188 Y C 0.044 176.016 175.900 0.121 0.000 1.023 188 Y CA -0.486 57.706 58.100 0.153 0.000 1.143 188 Y CB 1.648 40.263 38.460 0.259 0.000 1.183 188 Y HN 0.143 nan 8.280 nan 0.000 0.485 189 V N 3.411 123.449 119.914 0.208 0.000 2.380 189 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 189 V C 0.078 176.282 176.094 0.183 0.000 1.015 189 V CA -0.791 61.594 62.300 0.141 0.000 0.834 189 V CB 1.452 33.300 31.823 0.041 0.000 1.009 189 V HN 0.916 nan 8.190 nan 0.000 0.428 190 G N 2.923 111.814 108.800 0.151 0.000 2.557 190 G HA2 0.658 4.618 3.960 -0.000 0.000 0.310 190 G HA3 0.658 4.618 3.960 -0.000 0.000 0.310 190 G C -0.194 174.773 174.900 0.111 0.000 1.328 190 G CA -0.161 45.010 45.100 0.119 0.000 0.945 190 G HN 0.781 nan 8.290 nan 0.000 0.494 191 S N 0.800 116.599 115.700 0.165 0.000 2.786 191 S HA 0.565 5.035 4.470 -0.000 0.000 0.307 191 S C -0.151 174.477 174.600 0.047 0.000 1.121 191 S CA -0.796 57.486 58.200 0.137 0.000 0.975 191 S CB 2.560 65.914 63.200 0.256 0.000 1.220 191 S HN 0.368 nan 8.310 nan 0.000 0.550 192 D N -0.157 120.265 120.400 0.037 0.000 2.474 192 D HA 0.279 4.918 4.640 -0.000 0.000 0.213 192 D C 0.480 176.790 176.300 0.015 0.000 1.120 192 D CA 0.091 54.093 54.000 0.004 0.000 0.836 192 D CB 0.267 41.064 40.800 -0.004 0.000 1.019 192 D HN 0.433 nan 8.370 nan 0.000 0.507 193 L N 1.191 122.443 121.223 0.049 0.000 2.456 193 L HA 0.118 4.458 4.340 -0.000 0.000 0.246 193 L C 0.882 177.781 176.870 0.049 0.000 1.238 193 L CA -0.359 54.514 54.840 0.054 0.000 0.826 193 L CB 0.172 42.278 42.059 0.080 0.000 1.150 193 L HN -0.230 nan 8.230 nan 0.000 0.514 194 E N 0.532 120.760 120.200 0.047 0.000 2.366 194 E HA 0.086 4.436 4.350 -0.000 0.000 0.266 194 E C 0.965 177.603 176.600 0.063 0.000 1.051 194 E CA -0.224 56.199 56.400 0.039 0.000 0.884 194 E CB 1.430 31.147 29.700 0.029 0.000 1.006 194 E HN 0.632 nan 8.360 nan 0.000 0.417 195 I N 2.006 122.606 120.570 0.050 0.000 2.093 195 I HA -0.366 3.804 4.170 -0.000 0.000 0.239 195 I C 1.757 177.934 176.117 0.100 0.000 1.026 195 I CA 2.564 63.904 61.300 0.067 0.000 1.295 195 I CB -0.462 37.569 38.000 0.051 0.000 1.007 195 I HN 0.653 nan 8.210 nan 0.000 0.401 196 G N -0.609 108.231 108.800 0.067 0.000 2.469 196 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 196 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 196 G C 1.442 176.379 174.900 0.062 0.000 1.150 196 G CA 1.005 46.140 45.100 0.058 0.000 0.763 196 G HN 0.596 nan 8.290 nan 0.000 0.561 197 Q N -0.951 118.889 119.800 0.067 0.000 1.941 197 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 197 Q C 2.359 178.406 176.000 0.079 0.000 0.982 197 Q CA 1.201 57.040 55.803 0.060 0.000 0.839 197 Q CB -0.483 28.287 28.738 0.053 0.000 0.904 197 Q HN 0.645 nan 8.270 nan 0.000 0.427 198 H N 1.329 120.409 119.070 0.015 0.000 2.325 198 H HA -0.196 4.360 4.556 -0.000 0.000 0.293 198 H C 1.792 177.132 175.328 0.021 0.000 1.106 198 H CA 2.067 58.125 56.048 0.018 0.000 1.247 198 H CB 0.083 29.846 29.762 0.003 0.000 1.359 198 H HN 0.143 nan 8.280 nan 0.000 0.488 199 R N -0.498 120.073 120.500 0.119 0.000 2.237 199 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 199 R C 2.393 178.676 176.300 -0.029 0.000 1.080 199 R CA 1.235 57.358 56.100 0.037 0.000 0.995 199 R CB -0.046 30.318 30.300 0.107 0.000 0.875 199 R HN 0.344 nan 8.270 nan 0.000 0.462 200 T N 0.900 115.448 114.554 -0.010 0.000 2.770 200 T HA -0.046 4.304 4.350 -0.000 0.000 0.258 200 T C 1.457 176.152 174.700 -0.009 0.000 1.039 200 T CA 0.900 62.999 62.100 -0.001 0.000 1.143 200 T CB 0.048 68.925 68.868 0.014 0.000 0.866 200 T HN 0.162 nan 8.240 nan 0.000 0.428 201 K N 0.734 121.120 120.400 -0.023 0.000 2.585 201 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 201 K C 1.525 178.140 176.600 0.025 0.000 1.037 201 K CA 0.363 56.668 56.287 0.030 0.000 0.964 201 K CB -0.039 32.478 32.500 0.029 0.000 0.787 201 K HN 0.287 nan 8.250 nan 0.000 0.488 202 I N 0.103 120.610 120.570 -0.105 0.000 2.429 202 I HA -0.127 4.043 4.170 -0.000 0.000 0.247 202 I C 2.274 178.358 176.117 -0.055 0.000 1.099 202 I CA 1.067 62.288 61.300 -0.132 0.000 1.422 202 I CB -0.599 37.283 38.000 -0.196 0.000 1.112 202 I HN 0.129 nan 8.210 nan 0.000 0.430 203 E N 1.665 121.852 120.200 -0.021 0.000 2.051 203 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 203 E C 1.984 178.612 176.600 0.048 0.000 0.991 203 E CA 1.587 57.991 56.400 0.007 0.000 0.799 203 E CB -0.066 29.643 29.700 0.014 0.000 0.748 203 E HN 0.363 nan 8.360 nan 0.000 0.449 204 E N -0.338 119.916 120.200 0.090 0.000 2.108 204 E HA -0.253 4.097 4.350 -0.000 0.000 0.203 204 E C 2.041 178.778 176.600 0.228 0.000 1.022 204 E CA 1.404 57.910 56.400 0.177 0.000 0.823 204 E CB -0.306 29.526 29.700 0.221 0.000 0.744 204 E HN 0.253 nan 8.360 nan 0.000 0.456 205 L N 1.170 122.462 121.223 0.114 0.000 2.141 205 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 205 L C 2.044 178.875 176.870 -0.066 0.000 1.094 205 L CA 1.567 56.291 54.840 -0.195 0.000 0.763 205 L CB -0.123 41.582 42.059 -0.590 0.000 0.908 205 L HN -0.042 nan 8.230 nan 0.000 0.437 206 R N -1.109 119.375 120.500 -0.026 0.000 2.062 206 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 206 R C 2.163 178.481 176.300 0.031 0.000 1.128 206 R CA 1.289 57.381 56.100 -0.014 0.000 0.960 206 R CB -0.410 29.880 30.300 -0.018 0.000 0.855 206 R HN 0.441 nan 8.270 nan 0.000 0.432 207 Q N -0.036 119.805 119.800 0.068 0.000 2.124 207 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 207 Q C 2.048 178.132 176.000 0.140 0.000 0.977 207 Q CA 1.302 57.158 55.803 0.089 0.000 0.850 207 Q CB -0.533 28.262 28.738 0.095 0.000 0.901 207 Q HN 0.555 nan 8.270 nan 0.000 0.429 208 H N 0.651 119.791 119.070 0.117 0.000 2.387 208 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 208 H C 1.955 177.400 175.328 0.194 0.000 1.090 208 H CA 1.052 57.217 56.048 0.194 0.000 1.332 208 H CB 0.144 30.040 29.762 0.224 0.000 1.386 208 H HN 0.173 nan 8.280 nan 0.000 0.516 209 L N 0.036 121.278 121.223 0.032 0.000 2.156 209 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 209 L C 2.759 179.641 176.870 0.020 0.000 1.095 209 L CA 0.303 55.135 54.840 -0.013 0.000 0.770 209 L CB -0.262 41.781 42.059 -0.025 0.000 0.914 209 L HN 0.168 nan 8.230 nan 0.000 0.439 210 L N -0.335 120.901 121.223 0.023 0.000 2.017 210 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 210 L C 2.680 179.560 176.870 0.018 0.000 1.073 210 L CA 1.679 56.532 54.840 0.021 0.000 0.745 210 L CB -0.428 41.643 42.059 0.019 0.000 0.894 210 L HN 0.095 nan 8.230 nan 0.000 0.432 211 R N -1.727 118.784 120.500 0.018 0.000 2.241 211 R HA -0.186 4.154 4.340 -0.000 0.000 0.224 211 R C 1.251 177.465 176.300 -0.144 0.000 1.101 211 R CA 0.841 56.910 56.100 -0.051 0.000 0.995 211 R CB -0.191 30.095 30.300 -0.023 0.000 0.870 211 R HN 0.457 nan 8.270 nan 0.000 0.463 212 W N 0.633 121.832 121.300 -0.169 0.000 3.102 212 W HA 0.212 4.871 4.660 -0.000 0.000 0.401 212 W C 0.154 176.633 176.519 -0.066 0.000 1.070 212 W CA 0.219 57.489 57.345 -0.126 0.000 1.921 212 W CB 0.668 30.021 29.460 -0.178 0.000 1.118 212 W HN 0.171 nan 8.180 nan 0.000 0.647 213 G N 2.589 111.435 108.800 0.076 0.000 2.387 213 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.270 213 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.270 213 G C -0.029 174.900 174.900 0.048 0.000 0.957 213 G CA 0.392 45.526 45.100 0.057 0.000 1.352 213 G HN 0.405 nan 8.290 nan 0.000 0.457 214 L N 0.818 122.046 121.223 0.009 0.000 2.688 214 L HA 0.318 4.657 4.340 -0.000 0.000 0.216 214 L C 1.408 178.222 176.870 -0.093 0.000 1.036 214 L CA 1.100 55.898 54.840 -0.070 0.000 0.906 214 L CB 0.191 42.213 42.059 -0.061 0.000 1.501 214 L HN 1.527 nan 8.230 nan 0.000 0.489 215 T N -0.579 113.949 114.554 -0.044 0.000 0.559 215 T HA -0.147 4.202 4.350 -0.000 0.000 0.772 215 T C -0.175 174.490 174.700 -0.058 0.000 0.992 215 T CA 0.456 62.538 62.100 -0.030 0.000 4.066 215 T CB -1.833 67.040 68.868 0.008 0.000 2.296 215 T HN 0.574 nan 8.240 nan 0.000 0.396 216 T N 0.836 115.362 114.554 -0.046 0.000 2.718 216 T HA 0.844 5.193 4.350 -0.000 0.000 0.267 216 T C -1.046 173.633 174.700 -0.035 0.000 0.957 216 T CA -0.791 61.274 62.100 -0.058 0.000 1.025 216 T CB 0.948 69.775 68.868 -0.068 0.000 1.355 216 T HN 0.517 nan 8.240 nan 0.000 0.572 217 P HA -0.070 nan 4.420 nan 0.000 0.213 217 P C 0.310 177.601 177.300 -0.015 0.000 1.170 217 P CA 1.382 64.468 63.100 -0.024 0.000 0.902 217 P CB -0.536 31.148 31.700 -0.028 0.000 0.789 232 Y N -1.164 119.152 120.300 0.027 0.000 2.960 232 Y HA 0.520 5.069 4.550 -0.000 0.000 0.361 232 Y C 0.300 176.238 175.900 0.063 0.000 1.318 232 Y CA -0.008 58.129 58.100 0.061 0.000 1.103 232 Y CB 1.318 39.837 38.460 0.098 0.000 1.650 232 Y HN 0.547 nan 8.280 nan 0.000 0.436 233 E N 0.894 120.790 120.200 -0.507 0.000 2.413 233 E HA 0.318 4.668 4.350 -0.000 0.000 0.203 233 E C -0.610 175.761 176.600 -0.382 0.000 0.957 233 E CA 0.616 56.770 56.400 -0.409 0.000 0.950 233 E CB 0.276 29.697 29.700 -0.465 0.000 0.957 233 E HN 0.463 nan 8.360 nan 0.000 0.497 234 L N 2.270 123.395 121.223 -0.163 0.000 3.157 234 L HA -0.247 4.093 4.340 -0.000 0.000 0.475 234 L C -0.963 175.704 176.870 -0.338 0.000 1.004 234 L CA 1.256 56.110 54.840 0.023 0.000 1.012 234 L CB -0.547 41.600 42.059 0.147 0.000 0.428 234 L HN 0.546 nan 8.230 nan 0.000 0.752 235 H N 4.848 123.861 119.070 -0.096 0.000 2.429 235 H HA 0.168 4.723 4.556 -0.000 0.000 0.231 235 H C -1.585 173.377 175.328 -0.610 0.000 1.416 235 H CA -1.185 54.709 56.048 -0.258 0.000 1.443 235 H CB 1.239 30.919 29.762 -0.138 0.000 1.591 235 H HN 0.381 nan 8.280 nan 0.000 0.507 236 P HA -0.191 nan 4.420 nan 0.000 0.214 236 P C 0.457 177.210 177.300 -0.911 0.000 1.169 236 P CA 1.146 63.335 63.100 -1.519 0.000 0.908 236 P CB 0.083 31.247 31.700 -0.893 0.000 0.791 237 D N 0.937 121.075 120.400 -0.436 0.000 2.533 237 D HA -0.108 4.532 4.640 -0.000 0.000 0.236 237 D C 0.122 176.309 176.300 -0.189 0.000 1.137 237 D CA 0.367 54.234 54.000 -0.222 0.000 0.867 237 D CB 0.319 41.041 40.800 -0.131 0.000 1.170 237 D HN -0.048 nan 8.370 nan 0.000 0.474 238 K N 0.430 120.794 120.400 -0.059 0.000 3.366 238 K HA -0.104 4.216 4.320 -0.000 0.000 0.285 238 K C -1.156 175.569 176.600 0.208 0.000 1.356 238 K CA 0.315 56.628 56.287 0.043 0.000 0.847 238 K CB -1.863 30.646 32.500 0.016 0.000 1.587 238 K HN 0.556 nan 8.250 nan 0.000 0.504 239 W N 2.457 123.804 121.300 0.077 0.000 2.060 239 W HA 0.335 4.995 4.660 -0.000 0.000 0.347 239 W C 0.192 176.758 176.519 0.078 0.000 0.831 239 W CA -0.841 56.560 57.345 0.094 0.000 1.590 239 W CB -0.356 29.154 29.460 0.082 0.000 1.737 239 W HN 0.063 nan 8.180 nan 0.000 0.329 240 T N -0.766 113.951 114.554 0.272 0.000 2.761 240 T HA 0.362 4.712 4.350 -0.000 0.000 0.296 240 T C 0.483 175.275 174.700 0.153 0.000 0.934 240 T CA -0.673 61.534 62.100 0.178 0.000 1.091 240 T CB 1.083 70.034 68.868 0.139 0.000 0.896 240 T HN 0.159 nan 8.240 nan 0.000 0.515 241 V N 1.624 121.617 119.914 0.132 0.000 2.901 241 V HA 0.178 4.298 4.120 -0.000 0.000 0.307 241 V C 0.331 176.485 176.094 0.101 0.000 1.084 241 V CA -0.660 61.702 62.300 0.102 0.000 1.184 241 V CB 0.303 32.190 31.823 0.107 0.000 0.941 241 V HN 1.046 nan 8.190 nan 0.000 0.493 242 Q N 5.390 125.243 119.800 0.087 0.000 2.398 242 Q HA 0.447 4.787 4.340 -0.000 0.000 0.251 242 Q C -2.461 173.657 176.000 0.197 0.000 0.999 242 Q CA -2.068 53.809 55.803 0.123 0.000 0.874 242 Q CB 1.638 30.433 28.738 0.095 0.000 1.215 242 Q HN 0.835 nan 8.270 nan 0.000 0.470 243 P HA 0.131 nan 4.420 nan 0.000 0.276 243 P C -0.243 177.162 177.300 0.176 0.000 1.230 243 P CA -0.086 63.125 63.100 0.186 0.000 0.776 243 P CB 1.052 32.824 31.700 0.121 0.000 0.888 244 I N 2.660 123.335 120.570 0.175 0.000 2.710 244 I HA 0.074 4.244 4.170 -0.000 0.000 0.286 244 I C 0.840 176.957 176.117 -0.000 0.000 1.181 244 I CA 0.300 61.655 61.300 0.091 0.000 1.430 244 I CB 0.677 38.683 38.000 0.010 0.000 1.367 244 I HN 0.147 nan 8.210 nan 0.000 0.577 245 V N 7.663 127.579 119.914 0.004 0.000 2.925 245 V HA 0.521 4.641 4.120 -0.000 0.000 0.311 245 V C -0.492 175.586 176.094 -0.027 0.000 1.104 245 V CA -0.647 61.646 62.300 -0.012 0.000 0.954 245 V CB 2.320 34.156 31.823 0.022 0.000 1.022 245 V HN 0.476 nan 8.190 nan 0.000 0.427 246 L N 6.342 127.556 121.223 -0.015 0.000 2.344 246 L HA 0.623 4.963 4.340 -0.000 0.000 0.272 246 L C -2.032 174.874 176.870 0.059 0.000 1.035 246 L CA -1.857 52.989 54.840 0.010 0.000 0.807 246 L CB 1.301 43.366 42.059 0.010 0.000 1.237 246 L HN 0.491 nan 8.230 nan 0.000 0.442 247 P HA -0.009 nan 4.420 nan 0.000 0.266 247 P C -0.240 177.135 177.300 0.125 0.000 1.193 247 P CA 0.095 63.251 63.100 0.093 0.000 0.770 247 P CB 1.401 33.170 31.700 0.116 0.000 0.836 248 E N 1.080 121.284 120.200 0.008 0.000 2.330 248 E HA 0.015 4.365 4.350 -0.000 0.000 0.200 248 E C -0.023 176.506 176.600 -0.117 0.000 0.922 248 E CA -0.102 56.303 56.400 0.008 0.000 0.935 248 E CB 0.218 29.919 29.700 0.002 0.000 0.917 248 E HN 0.406 nan 8.360 nan 0.000 0.491 249 K N 2.021 122.279 120.400 -0.236 0.000 2.530 249 K HA -0.050 4.270 4.320 -0.000 0.000 0.280 249 K C -0.904 175.342 176.600 -0.591 0.000 1.004 249 K CA 0.498 56.584 56.287 -0.336 0.000 1.071 249 K CB 0.238 32.552 32.500 -0.311 0.000 0.876 249 K HN -0.018 nan 8.250 nan 0.000 0.487 250 D N 1.299 121.464 120.400 -0.391 0.000 2.349 250 D HA 0.233 4.872 4.640 -0.000 0.000 0.232 250 D C -0.548 175.555 176.300 -0.329 0.000 1.071 250 D CA 0.179 53.939 54.000 -0.401 0.000 0.832 250 D CB 1.292 42.032 40.800 -0.100 0.000 1.086 250 D HN 0.376 nan 8.370 nan 0.000 0.504 251 S N 2.505 117.951 115.700 -0.424 0.000 4.664 251 S HA -0.046 4.424 4.470 -0.000 0.000 0.041 251 S C -1.492 172.974 174.600 -0.224 0.000 0.861 251 S CA -0.727 57.342 58.200 -0.219 0.000 0.887 251 S CB -1.228 61.865 63.200 -0.179 0.000 0.413 251 S HN 0.389 nan 8.310 nan 0.000 0.799 252 W N 3.358 124.650 121.300 -0.013 0.000 2.356 252 W HA 0.462 5.122 4.660 -0.000 0.000 0.311 252 W C 1.306 177.817 176.519 -0.014 0.000 1.328 252 W CA 0.179 57.514 57.345 -0.015 0.000 1.251 252 W CB 0.539 29.989 29.460 -0.018 0.000 1.280 252 W HN 0.460 nan 8.180 nan 0.000 0.524 253 T N -1.350 113.316 114.554 0.186 0.000 2.862 253 T HA 0.203 4.553 4.350 -0.000 0.000 0.276 253 T C 0.864 175.635 174.700 0.118 0.000 0.974 253 T CA -0.848 61.320 62.100 0.115 0.000 0.966 253 T CB 1.206 70.112 68.868 0.063 0.000 1.072 253 T HN 0.212 nan 8.240 nan 0.000 0.538 254 V N 1.481 121.436 119.914 0.069 0.000 2.594 254 V HA -0.118 4.001 4.120 -0.000 0.000 0.253 254 V C 2.715 178.838 176.094 0.047 0.000 1.069 254 V CA 1.971 64.299 62.300 0.047 0.000 1.082 254 V CB -1.289 30.550 31.823 0.027 0.000 0.680 254 V HN 0.865 nan 8.190 nan 0.000 0.469 255 N N 0.710 119.443 118.700 0.054 0.000 2.047 255 N HA -0.156 4.584 4.740 -0.000 0.000 0.193 255 N C 1.579 177.135 175.510 0.077 0.000 1.055 255 N CA 1.773 54.853 53.050 0.050 0.000 0.847 255 N CB -0.394 38.117 38.487 0.040 0.000 1.038 255 N HN 0.385 nan 8.380 nan 0.000 0.427 256 D N 0.414 120.890 120.400 0.126 0.000 2.157 256 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 256 D C 2.005 178.443 176.300 0.230 0.000 1.004 256 D CA 1.158 55.295 54.000 0.229 0.000 0.854 256 D CB -0.411 40.590 40.800 0.335 0.000 0.936 256 D HN 0.440 nan 8.370 nan 0.000 0.446 257 I N 0.547 121.209 120.570 0.152 0.000 2.394 257 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 257 I C 2.523 178.622 176.117 -0.030 0.000 1.136 257 I CA 0.945 62.233 61.300 -0.020 0.000 1.425 257 I CB -0.228 37.731 38.000 -0.069 0.000 1.079 257 I HN -0.029 nan 8.210 nan 0.000 0.425 258 Q N 0.492 120.294 119.800 0.004 0.000 2.123 258 Q HA -0.143 4.197 4.340 -0.000 0.000 0.199 258 Q C 2.224 178.216 176.000 -0.012 0.000 0.966 258 Q CA 1.011 56.808 55.803 -0.010 0.000 0.845 258 Q CB 0.128 28.866 28.738 -0.000 0.000 0.907 258 Q HN 0.373 nan 8.270 nan 0.000 0.439 259 K N 0.578 120.981 120.400 0.006 0.000 1.984 259 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 259 K C 2.109 178.696 176.600 -0.021 0.000 1.046 259 K CA 0.625 56.909 56.287 -0.006 0.000 0.934 259 K CB -0.702 31.805 32.500 0.012 0.000 0.717 259 K HN 0.122 nan 8.250 nan 0.000 0.438 260 L N 1.751 122.969 121.223 -0.008 0.000 2.030 260 L HA -0.245 4.095 4.340 -0.000 0.000 0.222 260 L C 2.311 179.135 176.870 -0.077 0.000 1.082 260 L CA 1.647 56.455 54.840 -0.053 0.000 0.785 260 L CB -0.795 41.184 42.059 -0.134 0.000 0.895 260 L HN -0.071 nan 8.230 nan 0.000 0.439 261 V N -0.311 119.555 119.914 -0.080 0.000 2.407 261 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 261 V C 2.571 178.639 176.094 -0.042 0.000 1.055 261 V CA 1.756 64.013 62.300 -0.071 0.000 1.049 261 V CB -1.545 30.237 31.823 -0.068 0.000 0.662 261 V HN 0.664 nan 8.190 nan 0.000 0.455 262 G N -0.414 108.368 108.800 -0.031 0.000 2.402 262 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 262 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 262 G C 1.626 176.534 174.900 0.013 0.000 1.162 262 G CA 1.073 46.164 45.100 -0.014 0.000 0.777 262 G HN 0.507 nan 8.290 nan 0.000 0.539 263 K N 0.035 120.431 120.400 -0.007 0.000 2.001 263 K HA 0.088 4.408 4.320 -0.000 0.000 0.208 263 K C 2.502 179.166 176.600 0.108 0.000 1.048 263 K CA 0.843 57.149 56.287 0.032 0.000 0.932 263 K CB -0.333 32.140 32.500 -0.044 0.000 0.715 263 K HN 0.285 nan 8.250 nan 0.000 0.437 264 L N 1.086 122.312 121.223 0.005 0.000 2.079 264 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 264 L C 2.367 179.215 176.870 -0.037 0.000 1.081 264 L CA 1.574 56.389 54.840 -0.040 0.000 0.752 264 L CB -0.768 41.240 42.059 -0.084 0.000 0.896 264 L HN 0.430 nan 8.230 nan 0.000 0.433 265 N N -0.130 118.564 118.700 -0.010 0.000 2.120 265 N HA -0.272 4.467 4.740 -0.000 0.000 0.188 265 N C 1.790 177.293 175.510 -0.011 0.000 1.024 265 N CA 1.462 54.499 53.050 -0.023 0.000 0.852 265 N CB -0.312 38.167 38.487 -0.013 0.000 1.003 265 N HN 0.394 nan 8.380 nan 0.000 0.424 266 W N 1.037 122.251 121.300 -0.142 0.000 2.378 266 W HA 0.098 4.758 4.660 -0.000 0.000 0.313 266 W C 2.091 178.494 176.519 -0.193 0.000 1.197 266 W CA 1.849 59.094 57.345 -0.168 0.000 1.304 266 W CB -0.749 28.627 29.460 -0.141 0.000 1.148 266 W HN 0.108 nan 8.180 nan 0.000 0.494 267 A N 0.306 122.954 122.820 -0.286 0.000 2.225 267 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 267 A C 1.969 179.322 177.584 -0.386 0.000 1.164 267 A CA 1.852 53.516 52.037 -0.623 0.000 0.710 267 A CB -1.357 17.496 19.000 -0.245 0.000 0.780 267 A HN 0.439 nan 8.150 nan 0.000 0.473 268 S N -1.268 114.250 115.700 -0.302 0.000 2.603 268 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 268 S C 1.519 175.941 174.600 -0.296 0.000 0.967 268 S CA 0.738 58.807 58.200 -0.219 0.000 0.920 268 S CB -0.187 62.916 63.200 -0.161 0.000 0.773 268 S HN 0.674 nan 8.310 nan 0.000 0.529 269 Q N 0.082 119.582 119.800 -0.501 0.000 2.331 269 Q HA 0.283 4.623 4.340 -0.000 0.000 0.203 269 Q C 1.595 177.285 176.000 -0.517 0.000 0.944 269 Q CA 0.910 56.340 55.803 -0.623 0.000 0.892 269 Q CB -0.110 27.954 28.738 -1.123 0.000 0.983 269 Q HN 0.636 nan 8.270 nan 0.000 0.482 270 I N -1.178 119.112 120.570 -0.467 0.000 2.429 270 I HA -0.103 4.066 4.170 -0.000 0.000 0.247 270 I C -0.142 175.747 176.117 -0.381 0.000 1.099 270 I CA 0.531 61.607 61.300 -0.374 0.000 1.422 270 I CB 0.412 38.192 38.000 -0.367 0.000 1.112 270 I HN 0.009 nan 8.210 nan 0.000 0.430 271 Y N 1.849 121.990 120.300 -0.264 0.000 2.464 271 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 271 Y C -1.787 174.010 175.900 -0.171 0.000 0.969 271 Y CA -3.287 54.702 58.100 -0.186 0.000 1.270 271 Y CB -0.046 38.313 38.460 -0.167 0.000 1.103 271 Y HN -0.029 nan 8.280 nan 0.000 0.491 272 P HA -0.027 nan 4.420 nan 0.000 0.242 272 P C 1.162 178.441 177.300 -0.035 0.000 1.197 272 P CA 0.884 63.951 63.100 -0.055 0.000 0.765 272 P CB 0.355 32.018 31.700 -0.062 0.000 0.936 273 G N -0.266 108.529 108.800 -0.009 0.000 3.042 273 G HA2 0.106 4.066 3.960 -0.000 0.000 0.212 273 G HA3 0.106 4.066 3.960 -0.000 0.000 0.212 273 G C 0.679 175.557 174.900 -0.037 0.000 1.166 273 G CA -0.213 44.877 45.100 -0.017 0.000 0.767 273 G HN 0.211 nan 8.290 nan 0.000 0.546 274 I N 1.131 121.671 120.570 -0.051 0.000 2.496 274 I HA 0.203 4.372 4.170 -0.000 0.000 0.285 274 I C 0.074 176.146 176.117 -0.076 0.000 1.080 274 I CA 0.222 61.475 61.300 -0.078 0.000 1.404 274 I CB 1.124 39.060 38.000 -0.107 0.000 1.403 274 I HN -0.083 nan 8.210 nan 0.000 0.539 275 K N 4.527 124.882 120.400 -0.076 0.000 2.259 275 K HA 0.462 4.781 4.320 -0.000 0.000 0.249 275 K C 0.346 176.897 176.600 -0.081 0.000 0.942 275 K CA -0.538 55.707 56.287 -0.071 0.000 0.816 275 K CB 2.678 35.142 32.500 -0.061 0.000 1.155 275 K HN 0.505 nan 8.250 nan 0.000 0.428 276 V N -0.907 118.961 119.914 -0.075 0.000 3.497 276 V HA 0.008 4.127 4.120 -0.000 0.000 0.272 276 V C 1.750 177.798 176.094 -0.077 0.000 1.474 276 V CA 0.077 62.328 62.300 -0.082 0.000 1.025 276 V CB -0.130 31.648 31.823 -0.075 0.000 0.820 276 V HN 0.798 nan 8.190 nan 0.000 0.437 277 R N 1.012 121.473 120.500 -0.065 0.000 2.127 277 R HA -0.116 4.224 4.340 -0.000 0.000 0.238 277 R C 1.902 178.166 176.300 -0.061 0.000 1.134 277 R CA 1.990 58.055 56.100 -0.057 0.000 0.975 277 R CB -0.707 29.564 30.300 -0.047 0.000 0.865 277 R HN 0.494 nan 8.270 nan 0.000 0.447 278 Q N 0.585 120.343 119.800 -0.069 0.000 2.436 278 Q HA 0.023 4.363 4.340 -0.000 0.000 0.209 278 Q C 1.965 177.912 176.000 -0.089 0.000 0.965 278 Q CA 0.876 56.636 55.803 -0.071 0.000 0.910 278 Q CB 0.176 28.871 28.738 -0.071 0.000 0.980 278 Q HN 0.466 nan 8.270 nan 0.000 0.491 279 L N -1.259 119.901 121.223 -0.103 0.000 2.354 279 L HA -0.019 4.321 4.340 -0.000 0.000 0.212 279 L C 2.231 179.042 176.870 -0.098 0.000 1.091 279 L CA 0.220 54.983 54.840 -0.128 0.000 0.828 279 L CB 0.002 41.962 42.059 -0.165 0.000 0.973 279 L HN 0.146 nan 8.230 nan 0.000 0.461 280 C N -0.230 119.024 119.300 -0.077 0.000 2.446 280 C HA -0.082 4.377 4.460 -0.000 0.000 0.279 280 C C 2.706 177.667 174.990 -0.049 0.000 1.366 280 C CA 0.407 59.390 59.018 -0.058 0.000 1.763 280 C CB -0.538 27.173 27.740 -0.050 0.000 1.929 280 C HN 0.407 nan 8.230 nan 0.000 0.509 281 K N 0.904 121.273 120.400 -0.050 0.000 2.063 281 K HA -0.096 4.223 4.320 -0.000 0.000 0.208 281 K C 1.598 178.174 176.600 -0.040 0.000 1.048 281 K CA 1.234 57.496 56.287 -0.042 0.000 0.928 281 K CB -0.255 32.220 32.500 -0.042 0.000 0.713 281 K HN 0.499 nan 8.250 nan 0.000 0.442 282 L N 0.676 121.868 121.223 -0.051 0.000 2.549 282 L HA -0.117 4.223 4.340 -0.000 0.000 0.229 282 L C 1.567 178.416 176.870 -0.034 0.000 1.158 282 L CA 0.648 55.460 54.840 -0.046 0.000 0.842 282 L CB -0.124 41.895 42.059 -0.066 0.000 0.952 282 L HN 0.182 nan 8.230 nan 0.000 0.452 283 L N -1.360 119.843 121.223 -0.035 0.000 2.858 283 L HA 0.193 4.533 4.340 -0.000 0.000 0.251 283 L C 0.871 177.729 176.870 -0.020 0.000 1.149 283 L CA -0.301 54.523 54.840 -0.025 0.000 0.955 283 L CB 0.233 42.274 42.059 -0.031 0.000 1.289 283 L HN 0.069 nan 8.230 nan 0.000 0.542 284 R N 1.007 121.495 120.500 -0.020 0.000 2.638 284 R HA 0.296 4.636 4.340 -0.000 0.000 0.268 284 R C 0.690 176.983 176.300 -0.012 0.000 1.006 284 R CA 1.078 57.168 56.100 -0.016 0.000 1.088 284 R CB 0.128 30.418 30.300 -0.017 0.000 0.950 284 R HN 0.256 nan 8.270 nan 0.000 0.419 285 G N 1.037 109.832 108.800 -0.010 0.000 2.757 285 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.638 285 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.638 285 G C -0.465 174.431 174.900 -0.005 0.000 1.344 285 G CA -0.553 44.543 45.100 -0.007 0.000 0.855 285 G HN 0.503 nan 8.290 nan 0.000 0.537 286 T N 2.211 116.763 114.554 -0.003 0.000 3.379 286 T HA 0.376 4.726 4.350 -0.000 0.000 0.274 286 T C 0.737 175.437 174.700 -0.000 0.000 1.555 286 T CA -0.089 62.010 62.100 -0.002 0.000 1.297 286 T CB -0.142 68.725 68.868 -0.002 0.000 1.132 286 T HN 0.586 nan 8.240 nan 0.000 0.722 287 K N 1.363 121.763 120.400 0.000 0.000 2.168 287 K HA 0.650 4.970 4.320 -0.000 0.000 0.258 287 K C 0.493 177.096 176.600 0.005 0.000 1.010 287 K CA -0.614 55.675 56.287 0.003 0.000 0.929 287 K CB 0.774 33.277 32.500 0.005 0.000 0.998 287 K HN 0.382 nan 8.250 nan 0.000 0.479 288 A N 2.090 124.914 122.820 0.006 0.000 2.322 288 A HA 0.167 4.487 4.320 -0.000 0.000 0.269 288 A C 1.302 178.892 177.584 0.011 0.000 1.094 288 A CA -0.448 51.593 52.037 0.007 0.000 0.807 288 A CB 0.131 19.135 19.000 0.006 0.000 1.047 288 A HN 0.814 nan 8.150 nan 0.000 0.487 289 L N 0.948 122.177 121.223 0.011 0.000 1.989 289 L HA -0.186 4.154 4.340 -0.000 0.000 0.211 289 L C 2.571 179.452 176.870 0.019 0.000 1.071 289 L CA 2.128 56.977 54.840 0.015 0.000 0.749 289 L CB -0.735 41.332 42.059 0.012 0.000 0.890 289 L HN 0.873 nan 8.230 nan 0.000 0.431 290 T N -1.130 113.433 114.554 0.014 0.000 2.918 290 T HA -0.211 4.139 4.350 -0.000 0.000 0.271 290 T C 0.796 175.506 174.700 0.018 0.000 1.104 290 T CA 0.552 62.661 62.100 0.014 0.000 1.114 290 T CB -0.422 68.451 68.868 0.008 0.000 0.855 290 T HN 0.322 nan 8.240 nan 0.000 0.518 291 E N 2.103 122.315 120.200 0.020 0.000 2.265 291 E HA 0.173 4.522 4.350 -0.000 0.000 0.272 291 E C -0.593 176.027 176.600 0.032 0.000 1.067 291 E CA -0.463 55.950 56.400 0.021 0.000 0.900 291 E CB 0.465 30.176 29.700 0.017 0.000 1.017 291 E HN 0.018 nan 8.360 nan 0.000 0.431 292 V N 6.849 126.782 119.914 0.032 0.000 2.540 292 V HA 0.018 4.137 4.120 -0.000 0.000 0.297 292 V C 0.586 176.712 176.094 0.054 0.000 1.024 292 V CA 0.407 62.735 62.300 0.046 0.000 1.105 292 V CB 0.139 31.981 31.823 0.032 0.000 0.938 292 V HN 0.619 nan 8.190 nan 0.000 0.482 293 I N 7.271 127.890 120.570 0.082 0.000 2.378 293 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 293 I C -2.039 174.131 176.117 0.089 0.000 0.992 293 I CA -1.954 59.388 61.300 0.069 0.000 1.154 293 I CB 2.287 40.319 38.000 0.054 0.000 1.315 293 I HN 0.463 nan 8.210 nan 0.000 0.448 294 P HA 0.041 nan 4.420 nan 0.000 0.265 294 P C -0.527 176.805 177.300 0.052 0.000 1.222 294 P CA -0.473 62.663 63.100 0.060 0.000 0.767 294 P CB 0.919 32.639 31.700 0.034 0.000 0.801 295 L N 5.482 126.755 121.223 0.083 0.000 2.600 295 L HA 0.079 4.419 4.340 -0.000 0.000 0.278 295 L C 1.165 178.041 176.870 0.010 0.000 1.139 295 L CA 0.565 55.426 54.840 0.035 0.000 0.933 295 L CB -0.735 41.378 42.059 0.091 0.000 1.266 295 L HN 0.469 nan 8.230 nan 0.000 0.471 296 T N 0.256 114.800 114.554 -0.016 0.000 2.855 296 T HA 0.068 4.418 4.350 -0.000 0.000 0.314 296 T C 1.129 175.817 174.700 -0.021 0.000 1.077 296 T CA -0.286 61.804 62.100 -0.016 0.000 1.095 296 T CB 0.668 69.521 68.868 -0.024 0.000 0.987 296 T HN 0.672 nan 8.240 nan 0.000 0.546 297 E N 1.122 121.314 120.200 -0.014 0.000 2.013 297 E HA -0.214 4.135 4.350 -0.000 0.000 0.202 297 E C 2.115 178.699 176.600 -0.027 0.000 1.018 297 E CA 1.880 58.272 56.400 -0.014 0.000 0.834 297 E CB -0.205 29.489 29.700 -0.010 0.000 0.770 297 E HN 0.827 nan 8.360 nan 0.000 0.459 298 E N 0.712 120.894 120.200 -0.029 0.000 2.169 298 E HA -0.274 4.076 4.350 -0.000 0.000 0.202 298 E C 1.732 178.300 176.600 -0.053 0.000 1.016 298 E CA 1.515 57.892 56.400 -0.037 0.000 0.817 298 E CB -0.467 29.212 29.700 -0.035 0.000 0.736 298 E HN 0.352 nan 8.360 nan 0.000 0.462 299 A N 0.955 123.736 122.820 -0.065 0.000 1.841 299 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 299 A C 2.049 179.572 177.584 -0.101 0.000 1.195 299 A CA 1.566 53.544 52.037 -0.099 0.000 0.611 299 A CB -0.559 18.367 19.000 -0.124 0.000 0.835 299 A HN 0.233 nan 8.150 nan 0.000 0.443 300 E N -0.878 119.279 120.200 -0.073 0.000 2.331 300 E HA -0.158 4.191 4.350 -0.000 0.000 0.199 300 E C 1.709 178.286 176.600 -0.038 0.000 1.008 300 E CA 0.654 57.026 56.400 -0.047 0.000 0.843 300 E CB -0.152 29.545 29.700 -0.006 0.000 0.761 300 E HN 0.471 nan 8.360 nan 0.000 0.507 301 L N 0.976 122.174 121.223 -0.042 0.000 1.993 301 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 301 L C 2.173 179.013 176.870 -0.050 0.000 1.074 301 L CA 1.829 56.647 54.840 -0.037 0.000 0.746 301 L CB -0.385 41.655 42.059 -0.033 0.000 0.896 301 L HN -0.007 nan 8.230 nan 0.000 0.435 302 E N -0.926 119.236 120.200 -0.064 0.000 2.171 302 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 302 E C 2.171 178.717 176.600 -0.090 0.000 0.997 302 E CA 1.565 57.919 56.400 -0.076 0.000 0.810 302 E CB -0.139 29.508 29.700 -0.088 0.000 0.738 302 E HN 0.384 nan 8.360 nan 0.000 0.467 303 L N -0.143 121.020 121.223 -0.100 0.000 2.095 303 L HA 0.028 4.368 4.340 -0.000 0.000 0.204 303 L C 2.136 178.968 176.870 -0.064 0.000 1.080 303 L CA 1.706 56.481 54.840 -0.108 0.000 0.759 303 L CB -0.323 41.651 42.059 -0.143 0.000 0.914 303 L HN 0.096 nan 8.230 nan 0.000 0.439 304 A N -0.511 122.284 122.820 -0.042 0.000 1.930 304 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 304 A C 2.143 179.707 177.584 -0.035 0.000 1.175 304 A CA 1.549 53.571 52.037 -0.025 0.000 0.627 304 A CB -0.653 18.340 19.000 -0.011 0.000 0.815 304 A HN 0.570 nan 8.150 nan 0.000 0.443 305 E N 1.056 121.231 120.200 -0.042 0.000 2.012 305 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 305 E C 1.634 178.199 176.600 -0.059 0.000 1.007 305 E CA 2.305 58.678 56.400 -0.044 0.000 0.816 305 E CB -0.874 28.799 29.700 -0.044 0.000 0.762 305 E HN 0.709 nan 8.360 nan 0.000 0.451 306 N N -0.345 118.308 118.700 -0.078 0.000 2.061 306 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 306 N C 2.003 177.442 175.510 -0.117 0.000 1.030 306 N CA 1.203 54.190 53.050 -0.106 0.000 0.856 306 N CB -0.247 38.169 38.487 -0.118 0.000 1.023 306 N HN 0.114 nan 8.380 nan 0.000 0.424 307 R N 1.343 121.791 120.500 -0.087 0.000 2.139 307 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 307 R C 1.519 177.774 176.300 -0.075 0.000 1.145 307 R CA 1.391 57.447 56.100 -0.073 0.000 0.976 307 R CB 0.009 30.289 30.300 -0.033 0.000 0.866 307 R HN 0.339 nan 8.270 nan 0.000 0.449 308 E N -0.429 119.733 120.200 -0.063 0.000 2.474 308 E HA -0.008 4.341 4.350 -0.000 0.000 0.195 308 E C 1.137 177.707 176.600 -0.050 0.000 1.039 308 E CA -0.141 56.233 56.400 -0.043 0.000 0.881 308 E CB 0.392 30.078 29.700 -0.023 0.000 0.970 308 E HN 0.262 nan 8.360 nan 0.000 0.486 309 I N 0.600 121.114 120.570 -0.092 0.000 2.585 309 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 309 I C 1.762 177.752 176.117 -0.211 0.000 1.129 309 I CA 0.399 61.640 61.300 -0.098 0.000 1.455 309 I CB -0.724 37.210 38.000 -0.109 0.000 1.111 309 I HN 0.235 nan 8.210 nan 0.000 0.433 310 L N 0.887 121.900 121.223 -0.350 0.000 2.549 310 L HA -0.139 4.201 4.340 -0.000 0.000 0.230 310 L C 2.133 178.898 176.870 -0.175 0.000 1.162 310 L CA 1.307 55.847 54.840 -0.499 0.000 0.834 310 L CB -1.300 40.532 42.059 -0.378 0.000 0.947 310 L HN 0.179 nan 8.230 nan 0.000 0.452 311 K N 0.792 121.146 120.400 -0.076 0.000 2.017 311 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 311 K C 0.711 177.342 176.600 0.050 0.000 1.035 311 K CA 0.329 56.616 56.287 0.001 0.000 0.947 311 K CB -0.389 32.111 32.500 0.001 0.000 0.749 311 K HN 0.462 nan 8.250 nan 0.000 0.443 312 E N 3.664 123.895 120.200 0.051 0.000 2.465 312 E HA 0.028 4.378 4.350 -0.000 0.000 0.260 312 E C -2.076 174.563 176.600 0.066 0.000 0.980 312 E CA -1.474 54.958 56.400 0.053 0.000 0.927 312 E CB -0.203 29.522 29.700 0.042 0.000 0.934 312 E HN 0.057 nan 8.360 nan 0.000 0.459 313 P HA -0.081 nan 4.420 nan 0.000 0.271 313 P C -0.081 177.083 177.300 -0.226 0.000 1.238 313 P CA -0.332 62.756 63.100 -0.020 0.000 0.794 313 P CB 0.403 32.105 31.700 0.003 0.000 0.959 314 V N 0.685 120.435 119.914 -0.272 0.000 3.036 314 V HA 0.249 4.369 4.120 -0.000 0.000 0.308 314 V C 0.573 176.409 176.094 -0.430 0.000 1.070 314 V CA -0.233 61.811 62.300 -0.427 0.000 1.056 314 V CB 0.129 31.704 31.823 -0.413 0.000 1.084 314 V HN 0.572 nan 8.190 nan 0.000 0.471 315 H N 0.499 119.496 119.070 -0.122 0.000 2.679 315 H HA 0.594 5.150 4.556 -0.000 0.000 0.367 315 H C 0.830 176.041 175.328 -0.195 0.000 1.162 315 H CA -0.168 55.813 56.048 -0.111 0.000 1.181 315 H CB 1.681 31.425 29.762 -0.030 0.000 1.693 315 H HN 0.930 nan 8.280 nan 0.000 0.538 316 G N 0.853 109.535 108.800 -0.196 0.000 2.144 316 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 316 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 316 G C -0.144 174.392 174.900 -0.607 0.000 0.988 316 G CA 0.170 45.070 45.100 -0.333 0.000 0.659 316 G HN 0.701 nan 8.290 nan 0.000 0.522 317 V N -1.790 117.639 119.914 -0.810 0.000 2.284 317 V HA 0.810 4.929 4.120 -0.000 0.000 0.274 317 V C -0.592 175.194 176.094 -0.514 0.000 1.023 317 V CA -1.741 60.259 62.300 -0.500 0.000 0.808 317 V CB -0.053 31.636 31.823 -0.223 0.000 1.035 317 V HN 0.312 nan 8.190 nan 0.000 0.445 318 Y N 3.129 123.483 120.300 0.091 0.000 2.376 318 Y HA 0.537 5.087 4.550 -0.000 0.000 0.340 318 Y C -0.076 175.911 175.900 0.145 0.000 0.965 318 Y CA -2.009 56.170 58.100 0.131 0.000 1.078 318 Y CB 1.414 39.932 38.460 0.097 0.000 1.193 318 Y HN 0.717 nan 8.280 nan 0.000 0.452 319 Y N 3.085 123.528 120.300 0.239 0.000 2.810 319 Y HA 0.050 4.600 4.550 -0.000 0.000 0.332 319 Y C -0.002 175.951 175.900 0.087 0.000 1.243 319 Y CA 0.368 58.542 58.100 0.123 0.000 1.537 319 Y CB 0.358 38.962 38.460 0.240 0.000 1.265 319 Y HN 0.627 nan 8.280 nan 0.000 0.572 320 D N 8.151 128.226 120.400 -0.541 0.000 2.414 320 D HA 0.304 4.944 4.640 -0.000 0.000 0.232 320 D C -2.263 173.566 176.300 -0.786 0.000 1.070 320 D CA -2.610 51.133 54.000 -0.429 0.000 0.839 320 D CB 1.981 42.632 40.800 -0.248 0.000 1.079 320 D HN 0.283 nan 8.370 nan 0.000 0.521 321 P HA -0.097 nan 4.420 nan 0.000 0.217 321 P C 1.097 178.285 177.300 -0.186 0.000 1.150 321 P CA 0.992 63.932 63.100 -0.266 0.000 0.832 321 P CB 0.188 31.927 31.700 0.065 0.000 0.787 322 S N -2.381 113.225 115.700 -0.157 0.000 2.603 322 S HA 0.077 4.547 4.470 -0.000 0.000 0.220 322 S C 0.741 175.258 174.600 -0.139 0.000 0.967 322 S CA 0.158 58.292 58.200 -0.110 0.000 0.920 322 S CB -0.646 62.508 63.200 -0.076 0.000 0.773 322 S HN 0.017 nan 8.310 nan 0.000 0.529 323 K N 1.585 121.854 120.400 -0.218 0.000 2.207 323 K HA 0.318 4.638 4.320 -0.000 0.000 0.255 323 K C -1.040 175.418 176.600 -0.235 0.000 0.941 323 K CA -0.768 55.393 56.287 -0.210 0.000 0.825 323 K CB 0.953 33.314 32.500 -0.232 0.000 1.119 323 K HN 0.203 nan 8.250 nan 0.000 0.430 324 D N 2.358 122.643 120.400 -0.193 0.000 2.423 324 D HA 0.034 4.674 4.640 -0.000 0.000 0.238 324 D C -0.107 176.022 176.300 -0.285 0.000 1.142 324 D CA 0.277 54.152 54.000 -0.208 0.000 0.884 324 D CB 0.743 41.438 40.800 -0.176 0.000 1.199 324 D HN 0.210 nan 8.370 nan 0.000 0.438 325 L N 2.594 123.626 121.223 -0.317 0.000 2.305 325 L HA 0.346 4.686 4.340 -0.000 0.000 0.281 325 L C 0.523 177.109 176.870 -0.474 0.000 1.085 325 L CA -0.289 54.295 54.840 -0.428 0.000 0.813 325 L CB 0.788 42.564 42.059 -0.471 0.000 1.157 325 L HN 0.155 nan 8.230 nan 0.000 0.436 326 I N 2.244 122.440 120.570 -0.623 0.000 2.822 326 I HA 0.769 4.939 4.170 -0.000 0.000 0.312 326 I C -0.020 175.650 176.117 -0.746 0.000 1.011 326 I CA -0.743 60.132 61.300 -0.708 0.000 1.105 326 I CB 1.950 39.411 38.000 -0.899 0.000 1.291 326 I HN 0.652 nan 8.210 nan 0.000 0.474 327 A N 3.520 125.969 122.820 -0.618 0.000 2.456 327 A HA 0.560 4.880 4.320 -0.000 0.000 0.288 327 A C -1.107 176.344 177.584 -0.222 0.000 1.042 327 A CA -0.543 51.207 52.037 -0.478 0.000 0.738 327 A CB 1.063 19.571 19.000 -0.819 0.000 1.266 327 A HN 0.723 nan 8.150 nan 0.000 0.407 328 E N 1.470 121.657 120.200 -0.022 0.000 2.202 328 E HA 0.687 5.037 4.350 -0.000 0.000 0.272 328 E C -0.816 175.850 176.600 0.110 0.000 0.951 328 E CA -0.502 55.940 56.400 0.069 0.000 0.813 328 E CB 2.051 31.832 29.700 0.135 0.000 1.151 328 E HN 0.624 nan 8.360 nan 0.000 0.398 329 I N 2.057 122.713 120.570 0.144 0.000 2.569 329 I HA 0.304 4.474 4.170 -0.000 0.000 0.296 329 I C -0.809 175.430 176.117 0.203 0.000 1.028 329 I CA -0.957 60.471 61.300 0.214 0.000 1.082 329 I CB 1.927 40.075 38.000 0.247 0.000 1.264 329 I HN 0.393 nan 8.210 nan 0.000 0.429 330 Q N 3.917 123.847 119.800 0.216 0.000 2.323 330 Q HA 0.356 4.695 4.340 -0.000 0.000 0.271 330 Q C -0.768 175.283 176.000 0.085 0.000 1.048 330 Q CA -0.778 55.114 55.803 0.148 0.000 0.792 330 Q CB 2.813 31.623 28.738 0.120 0.000 1.280 330 Q HN 0.367 nan 8.270 nan 0.000 0.441 331 K N 1.730 122.078 120.400 -0.087 0.000 2.339 331 K HA 0.070 4.390 4.320 -0.000 0.000 0.286 331 K C -0.004 176.330 176.600 -0.444 0.000 1.050 331 K CA 0.131 56.061 56.287 -0.594 0.000 0.956 331 K CB 0.658 32.827 32.500 -0.553 0.000 0.990 331 K HN 0.553 nan 8.250 nan 0.000 0.475 332 Q N 2.535 121.998 119.800 -0.561 0.000 2.281 332 Q HA 0.147 4.487 4.340 -0.000 0.000 0.215 332 Q C 0.834 176.573 176.000 -0.435 0.000 0.867 332 Q CA 0.704 56.251 55.803 -0.427 0.000 0.940 332 Q CB 1.518 30.051 28.738 -0.342 0.000 1.111 332 Q HN 1.087 nan 8.270 nan 0.000 0.513 333 G N 0.913 109.433 108.800 -0.467 0.000 3.626 333 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.241 333 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.241 333 G C 0.174 174.912 174.900 -0.270 0.000 1.824 333 G CA -0.419 44.483 45.100 -0.329 0.000 1.511 333 G HN 0.202 nan 8.290 nan 0.000 0.600 334 Q N 2.549 122.215 119.800 -0.223 0.000 2.516 334 Q HA 0.363 4.703 4.340 -0.000 0.000 0.245 334 Q C 1.548 177.469 176.000 -0.131 0.000 0.958 334 Q CA 1.151 56.865 55.803 -0.148 0.000 0.959 334 Q CB -0.491 28.177 28.738 -0.115 0.000 1.403 334 Q HN 2.008 nan 8.270 nan 0.000 0.405 335 G N 0.885 109.599 108.800 -0.143 0.000 2.153 335 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 335 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 335 G C -0.011 174.859 174.900 -0.050 0.000 0.994 335 G CA 0.181 45.254 45.100 -0.045 0.000 0.698 335 G HN 0.463 nan 8.290 nan 0.000 0.521 336 Q N -1.522 118.130 119.800 -0.247 0.000 2.274 336 Q HA 0.663 5.003 4.340 -0.000 0.000 0.260 336 Q C -0.869 174.892 176.000 -0.399 0.000 0.974 336 Q CA -0.694 55.016 55.803 -0.155 0.000 0.876 336 Q CB 1.310 29.973 28.738 -0.125 0.000 1.297 336 Q HN 0.368 nan 8.270 nan 0.000 0.446 337 W N 0.933 122.270 121.300 0.062 0.000 2.900 337 W HA 0.358 5.018 4.660 -0.000 0.000 0.336 337 W C -0.506 176.117 176.519 0.175 0.000 1.064 337 W CA -0.616 56.805 57.345 0.127 0.000 1.237 337 W CB 1.800 31.381 29.460 0.201 0.000 1.391 337 W HN 0.495 nan 8.180 nan 0.000 0.468 338 T N 0.156 114.880 114.554 0.285 0.000 2.895 338 T HA 0.808 5.158 4.350 -0.000 0.000 0.283 338 T C -0.997 173.811 174.700 0.180 0.000 1.014 338 T CA -0.566 61.636 62.100 0.171 0.000 1.037 338 T CB 1.460 70.364 68.868 0.059 0.000 1.006 338 T HN 0.416 nan 8.240 nan 0.000 0.468 339 Y N -0.267 119.994 120.300 -0.065 0.000 2.562 339 Y HA 0.797 5.346 4.550 -0.000 0.000 0.345 339 Y C -1.284 174.463 175.900 -0.255 0.000 1.045 339 Y CA -1.446 56.586 58.100 -0.114 0.000 1.028 339 Y CB 1.589 40.041 38.460 -0.013 0.000 1.297 339 Y HN 0.608 nan 8.280 nan 0.000 0.463 340 Q N 2.667 122.382 119.800 -0.141 0.000 2.372 340 Q HA 0.659 4.999 4.340 -0.000 0.000 0.273 340 Q C -1.533 174.501 176.000 0.057 0.000 1.078 340 Q CA -0.597 55.108 55.803 -0.163 0.000 0.806 340 Q CB 3.283 31.861 28.738 -0.267 0.000 1.332 340 Q HN 0.763 nan 8.270 nan 0.000 0.435 341 I N 3.266 123.870 120.570 0.057 0.000 2.378 341 I HA 0.600 4.770 4.170 -0.000 0.000 0.291 341 I C -1.057 175.047 176.117 -0.022 0.000 0.992 341 I CA -0.975 60.286 61.300 -0.065 0.000 1.154 341 I CB 0.688 38.637 38.000 -0.086 0.000 1.315 341 I HN 0.673 nan 8.210 nan 0.000 0.448 342 Y N 3.243 123.422 120.300 -0.202 0.000 2.689 342 Y HA 0.468 5.018 4.550 -0.000 0.000 0.333 342 Y C -0.435 175.336 175.900 -0.214 0.000 1.208 342 Y CA -0.881 57.113 58.100 -0.177 0.000 1.055 342 Y CB 1.151 39.540 38.460 -0.117 0.000 1.304 342 Y HN 0.460 nan 8.280 nan 0.000 0.455 343 Q N -0.317 119.486 119.800 0.005 0.000 2.404 343 Q HA 0.275 4.615 4.340 -0.000 0.000 0.262 343 Q C -0.616 175.405 176.000 0.035 0.000 0.846 343 Q CA 0.103 55.837 55.803 -0.116 0.000 0.978 343 Q CB 1.214 29.835 28.738 -0.195 0.000 1.156 343 Q HN 0.572 nan 8.270 nan 0.000 0.548 344 E N 1.316 121.594 120.200 0.130 0.000 2.277 344 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 344 E C -2.615 174.005 176.600 0.033 0.000 0.901 344 E CA -2.377 54.076 56.400 0.088 0.000 0.782 344 E CB 1.591 31.301 29.700 0.016 0.000 1.228 344 E HN -0.071 nan 8.360 nan 0.000 0.424 345 P HA -0.039 nan 4.420 nan 0.000 0.261 345 P C -0.305 176.728 177.300 -0.445 0.000 1.183 345 P CA 0.364 63.113 63.100 -0.585 0.000 0.761 345 P CB 0.039 31.441 31.700 -0.497 0.000 0.785 346 F N 0.484 120.240 119.950 -0.324 0.000 2.582 346 F HA -0.195 4.332 4.527 -0.000 0.000 0.350 346 F C 0.455 176.143 175.800 -0.186 0.000 0.615 346 F CA 0.865 58.730 58.000 -0.225 0.000 1.488 346 F CB -2.327 36.549 39.000 -0.207 0.000 1.958 346 F HN 0.361 nan 8.300 nan 0.000 0.294 347 K N 0.898 121.273 120.400 -0.041 0.000 2.562 347 K HA 0.333 4.653 4.320 -0.000 0.000 0.206 347 K C -0.324 176.285 176.600 0.014 0.000 1.033 347 K CA -0.541 55.729 56.287 -0.029 0.000 1.029 347 K CB 0.536 33.017 32.500 -0.031 0.000 1.393 347 K HN -0.056 nan 8.250 nan 0.000 0.539 348 N N 2.425 121.144 118.700 0.031 0.000 2.430 348 N HA 0.110 4.850 4.740 -0.000 0.000 0.265 348 N C 0.911 176.474 175.510 0.088 0.000 1.100 348 N CA -0.060 53.049 53.050 0.097 0.000 0.961 348 N CB 0.939 39.506 38.487 0.133 0.000 1.075 348 N HN 0.345 nan 8.380 nan 0.000 0.478 349 L N 1.099 122.388 121.223 0.111 0.000 2.179 349 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 349 L C 1.089 178.115 176.870 0.260 0.000 1.096 349 L CA 1.008 55.965 54.840 0.195 0.000 0.779 349 L CB -0.041 42.139 42.059 0.201 0.000 0.922 349 L HN 0.476 nan 8.230 nan 0.000 0.443 350 K N -0.518 120.004 120.400 0.202 0.000 2.555 350 K HA 0.425 4.745 4.320 -0.000 0.000 0.279 350 K C -1.370 175.241 176.600 0.020 0.000 0.986 350 K CA -0.476 55.911 56.287 0.168 0.000 0.880 350 K CB 2.306 34.975 32.500 0.282 0.000 1.474 350 K HN -0.084 nan 8.250 nan 0.000 0.433 351 T N -0.934 113.563 114.554 -0.096 0.000 3.041 351 T HA 0.742 5.092 4.350 -0.000 0.000 0.321 351 T C -0.532 173.893 174.700 -0.459 0.000 1.184 351 T CA -0.512 61.371 62.100 -0.362 0.000 1.050 351 T CB 1.631 70.350 68.868 -0.248 0.000 1.159 351 T HN 0.732 nan 8.240 nan 0.000 0.469 352 G N 1.619 109.825 108.800 -0.989 0.000 2.687 352 G HA2 0.759 4.719 3.960 -0.000 0.000 0.291 352 G HA3 0.759 4.719 3.960 -0.000 0.000 0.291 352 G C -1.504 173.127 174.900 -0.449 0.000 1.420 352 G CA -1.122 43.584 45.100 -0.656 0.000 0.796 352 G HN 1.005 nan 8.290 nan 0.000 0.485 353 K N -1.834 118.589 120.400 0.038 0.000 2.346 353 K HA 0.816 5.136 4.320 -0.000 0.000 0.238 353 K C -1.933 174.947 176.600 0.466 0.000 1.039 353 K CA -1.046 55.383 56.287 0.235 0.000 0.861 353 K CB 2.556 35.158 32.500 0.170 0.000 1.278 353 K HN 0.572 nan 8.250 nan 0.000 0.460 354 Y N -0.185 120.296 120.300 0.301 0.000 2.399 354 Y HA 0.597 5.147 4.550 -0.000 0.000 0.327 354 Y C -1.744 174.308 175.900 0.253 0.000 1.111 354 Y CA -0.330 57.920 58.100 0.250 0.000 1.047 354 Y CB 1.727 40.310 38.460 0.205 0.000 1.259 354 Y HN 1.009 nan 8.280 nan 0.000 0.434 355 A N 4.264 126.855 122.820 -0.381 0.000 2.701 355 A HA 0.922 5.241 4.320 -0.000 0.000 0.290 355 A C -0.344 176.940 177.584 -0.500 0.000 1.267 355 A CA -0.478 51.362 52.037 -0.329 0.000 0.709 355 A CB 1.318 20.256 19.000 -0.103 0.000 1.352 355 A HN 0.974 nan 8.150 nan 0.000 0.519 356 R N -1.595 118.740 120.500 -0.275 0.000 3.005 356 R HA -0.082 4.258 4.340 -0.000 0.000 0.285 356 R C -1.779 174.346 176.300 -0.292 0.000 1.084 356 R CA 0.303 56.270 56.100 -0.221 0.000 0.720 356 R CB -1.755 28.440 30.300 -0.175 0.000 1.505 356 R HN 0.670 nan 8.270 nan 0.000 0.401 357 M N 1.451 120.896 119.600 -0.259 0.000 2.457 357 M HA 0.586 5.066 4.480 -0.000 0.000 0.300 357 M C -0.644 175.577 176.300 -0.132 0.000 1.141 357 M CA -0.247 54.867 55.300 -0.310 0.000 0.901 357 M CB 1.995 34.381 32.600 -0.358 0.000 1.687 357 M HN 0.294 nan 8.290 nan 0.000 0.449 358 R N 1.066 121.522 120.500 -0.073 0.000 2.739 358 R HA 0.671 5.011 4.340 -0.000 0.000 0.266 358 R C 0.151 176.472 176.300 0.033 0.000 1.044 358 R CA -0.363 55.729 56.100 -0.013 0.000 0.885 358 R CB 0.130 30.420 30.300 -0.017 0.000 1.260 358 R HN 0.923 nan 8.270 nan 0.000 0.477 359 G N 1.512 110.329 108.800 0.029 0.000 3.284 359 G HA2 -0.441 3.518 3.960 -0.000 0.000 0.351 359 G HA3 -0.441 3.518 3.960 -0.000 0.000 0.351 359 G C 0.500 175.432 174.900 0.054 0.000 1.232 359 G CA 1.098 46.219 45.100 0.036 0.000 1.001 359 G HN 1.461 nan 8.290 nan 0.000 0.639 360 A N -0.036 122.827 122.820 0.072 0.000 3.215 360 A HA 0.635 4.955 4.320 -0.000 0.000 0.269 360 A C 0.631 178.290 177.584 0.126 0.000 1.517 360 A CA 1.155 53.235 52.037 0.073 0.000 1.221 360 A CB -0.246 18.785 19.000 0.051 0.000 1.160 360 A HN 1.284 nan 8.150 nan 0.000 0.620 361 H N -0.860 118.215 119.070 0.007 0.000 1.910 361 H HA -0.007 4.549 4.556 -0.000 0.000 0.125 361 H C -0.155 175.170 175.328 -0.006 0.000 0.921 361 H CA 0.935 56.986 56.048 0.006 0.000 0.489 361 H CB -0.042 29.728 29.762 0.013 0.000 0.398 361 H HN 0.301 nan 8.280 nan 0.000 0.281 362 T N 3.107 117.775 114.554 0.191 0.000 2.765 362 T HA 0.227 4.576 4.350 -0.000 0.000 0.284 362 T C -0.079 174.667 174.700 0.078 0.000 0.946 362 T CA 0.701 62.875 62.100 0.123 0.000 1.185 362 T CB -0.438 68.466 68.868 0.060 0.000 0.887 362 T HN 0.419 nan 8.240 nan 0.000 0.532 363 N N 3.499 122.251 118.700 0.087 0.000 3.987 363 N HA 0.018 4.758 4.740 -0.000 0.000 0.170 363 N C 0.078 175.606 175.510 0.030 0.000 1.436 363 N CA -0.338 52.710 53.050 -0.003 0.000 0.843 363 N CB 0.407 38.835 38.487 -0.098 0.000 1.734 363 N HN 0.255 nan 8.380 nan 0.000 0.746 364 D N 1.006 121.480 120.400 0.123 0.000 2.303 364 D HA -0.206 4.434 4.640 -0.000 0.000 0.190 364 D C 1.861 178.223 176.300 0.103 0.000 1.011 364 D CA 2.159 56.320 54.000 0.267 0.000 0.860 364 D CB -0.105 40.861 40.800 0.277 0.000 0.961 364 D HN 0.388 nan 8.370 nan 0.000 0.453 365 V N 0.617 120.541 119.914 0.017 0.000 2.282 365 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 365 V C 2.419 178.343 176.094 -0.283 0.000 1.057 365 V CA 2.136 64.415 62.300 -0.035 0.000 1.032 365 V CB -0.551 31.250 31.823 -0.037 0.000 0.645 365 V HN 0.239 nan 8.190 nan 0.000 0.447 366 K N -0.224 119.823 120.400 -0.588 0.000 2.009 366 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 366 K C 2.330 178.769 176.600 -0.269 0.000 1.049 366 K CA 1.942 57.754 56.287 -0.792 0.000 0.929 366 K CB -0.172 31.795 32.500 -0.889 0.000 0.714 366 K HN 0.589 nan 8.250 nan 0.000 0.440 367 Q N 0.309 120.036 119.800 -0.121 0.000 2.124 367 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 367 Q C 2.162 177.873 176.000 -0.481 0.000 0.977 367 Q CA 1.340 57.064 55.803 -0.133 0.000 0.850 367 Q CB -0.161 28.545 28.738 -0.054 0.000 0.901 367 Q HN 0.264 nan 8.270 nan 0.000 0.429 368 L N 0.295 121.156 121.223 -0.604 0.000 2.141 368 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 368 L C 2.073 178.883 176.870 -0.100 0.000 1.094 368 L CA 1.706 56.194 54.840 -0.587 0.000 0.763 368 L CB -0.462 41.403 42.059 -0.324 0.000 0.908 368 L HN 0.057 nan 8.230 nan 0.000 0.437 369 T N -0.474 114.134 114.554 0.089 0.000 2.770 369 T HA -0.137 4.212 4.350 -0.000 0.000 0.263 369 T C 1.644 176.415 174.700 0.118 0.000 1.039 369 T CA 1.680 63.956 62.100 0.293 0.000 1.142 369 T CB -0.092 68.915 68.868 0.230 0.000 0.868 369 T HN 0.464 nan 8.240 nan 0.000 0.435 370 E N 1.213 121.402 120.200 -0.019 0.000 2.051 370 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 370 E C 2.528 178.947 176.600 -0.302 0.000 0.991 370 E CA 1.075 57.410 56.400 -0.108 0.000 0.799 370 E CB -0.243 29.470 29.700 0.023 0.000 0.748 370 E HN 0.440 nan 8.360 nan 0.000 0.449 371 A N 0.983 123.585 122.820 -0.364 0.000 1.940 371 A HA -0.164 4.155 4.320 -0.000 0.000 0.219 371 A C 2.499 179.895 177.584 -0.314 0.000 1.176 371 A CA 1.222 52.953 52.037 -0.511 0.000 0.631 371 A CB -0.727 18.079 19.000 -0.323 0.000 0.814 371 A HN 0.148 nan 8.150 nan 0.000 0.446 372 V N -0.116 119.684 119.914 -0.189 0.000 2.490 372 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 372 V C 2.616 178.701 176.094 -0.014 0.000 1.061 372 V CA 2.298 64.476 62.300 -0.204 0.000 1.064 372 V CB -0.698 30.961 31.823 -0.274 0.000 0.670 372 V HN 0.679 nan 8.190 nan 0.000 0.461 373 Q N -0.486 119.300 119.800 -0.023 0.000 2.062 373 Q HA -0.195 4.144 4.340 -0.000 0.000 0.196 373 Q C 2.316 178.352 176.000 0.059 0.000 0.967 373 Q CA 1.470 57.303 55.803 0.050 0.000 0.832 373 Q CB -0.178 28.379 28.738 -0.300 0.000 0.899 373 Q HN 0.509 nan 8.270 nan 0.000 0.442 374 K N 1.113 121.409 120.400 -0.174 0.000 2.057 374 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 374 K C 1.917 178.357 176.600 -0.265 0.000 1.049 374 K CA 1.055 57.202 56.287 -0.232 0.000 0.931 374 K CB -0.059 32.186 32.500 -0.425 0.000 0.714 374 K HN 0.111 nan 8.250 nan 0.000 0.440 375 I N 0.461 120.843 120.570 -0.313 0.000 2.264 375 I HA -0.284 3.885 4.170 -0.000 0.000 0.248 375 I C 1.955 177.986 176.117 -0.144 0.000 1.111 375 I CA 1.436 62.526 61.300 -0.350 0.000 1.382 375 I CB -0.344 37.446 38.000 -0.350 0.000 1.060 375 I HN 0.247 nan 8.210 nan 0.000 0.418 376 T N -0.635 113.933 114.554 0.024 0.000 2.857 376 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 376 T C 1.958 176.520 174.700 -0.231 0.000 1.048 376 T CA 1.887 63.943 62.100 -0.074 0.000 1.139 376 T CB -0.362 68.439 68.868 -0.111 0.000 0.874 376 T HN 0.538 nan 8.240 nan 0.000 0.455 377 T N 0.447 114.977 114.554 -0.040 0.000 3.055 377 T HA 0.071 4.420 4.350 -0.000 0.000 0.265 377 T C 1.647 176.319 174.700 -0.046 0.000 1.111 377 T CA 0.695 62.837 62.100 0.070 0.000 1.118 377 T CB -0.182 68.915 68.868 0.382 0.000 0.909 377 T HN 0.412 nan 8.240 nan 0.000 0.501 378 E N 1.149 121.196 120.200 -0.255 0.000 2.072 378 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 378 E C 2.526 179.004 176.600 -0.204 0.000 0.985 378 E CA 1.429 57.517 56.400 -0.520 0.000 0.801 378 E CB -0.132 29.077 29.700 -0.817 0.000 0.750 378 E HN 0.535 nan 8.360 nan 0.000 0.452 379 S N 0.905 116.545 115.700 -0.100 0.000 2.383 379 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 379 S C 2.067 176.603 174.600 -0.107 0.000 1.026 379 S CA 0.705 58.963 58.200 0.098 0.000 0.981 379 S CB -0.155 63.061 63.200 0.027 0.000 0.818 379 S HN 0.202 nan 8.310 nan 0.000 0.472 380 I N 1.119 121.504 120.570 -0.308 0.000 2.179 380 I HA -0.143 4.027 4.170 -0.000 0.000 0.242 380 I C 2.168 178.066 176.117 -0.366 0.000 1.088 380 I CA 0.984 61.991 61.300 -0.487 0.000 1.357 380 I CB -0.552 37.057 38.000 -0.651 0.000 1.051 380 I HN 0.147 nan 8.210 nan 0.000 0.409 381 V N 1.143 120.896 119.914 -0.270 0.000 2.427 381 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 381 V C 2.176 178.218 176.094 -0.088 0.000 1.051 381 V CA 1.743 63.973 62.300 -0.117 0.000 1.048 381 V CB -0.281 31.606 31.823 0.106 0.000 0.666 381 V HN 0.359 nan 8.190 nan 0.000 0.456 382 I N -2.192 118.186 120.570 -0.318 0.000 2.852 382 I HA -0.059 4.111 4.170 -0.000 0.000 0.264 382 I C 1.722 177.182 176.117 -1.094 0.000 1.179 382 I CA 1.026 61.887 61.300 -0.732 0.000 1.480 382 I CB 0.005 37.236 38.000 -1.280 0.000 1.111 382 I HN 0.420 nan 8.210 nan 0.000 0.441 383 W N -0.077 120.774 121.300 -0.749 0.000 1.857 383 W HA 0.300 4.960 4.660 -0.000 0.000 0.244 383 W C 1.206 177.069 176.519 -1.094 0.000 0.859 383 W CA 0.424 57.166 57.345 -1.005 0.000 1.112 383 W CB 0.042 29.006 29.460 -0.826 0.000 0.967 383 W HN 0.167 nan 8.180 nan 0.000 0.524 384 G N 2.765 111.050 108.800 -0.858 0.000 2.221 384 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 384 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 384 G C -0.136 174.627 174.900 -0.228 0.000 1.041 384 G CA 0.989 45.841 45.100 -0.413 0.000 0.807 384 G HN 0.200 nan 8.290 nan 0.000 0.502 385 K N -0.299 119.950 120.400 -0.251 0.000 2.527 385 K HA 0.614 4.934 4.320 -0.000 0.000 0.260 385 K C 0.310 176.774 176.600 -0.227 0.000 0.937 385 K CA -0.221 55.970 56.287 -0.161 0.000 0.826 385 K CB 1.553 34.037 32.500 -0.026 0.000 1.359 385 K HN 0.276 nan 8.250 nan 0.000 0.434 386 T N 0.230 114.673 114.554 -0.185 0.000 2.909 386 T HA 0.536 4.886 4.350 -0.000 0.000 0.286 386 T C -2.420 172.179 174.700 -0.168 0.000 1.002 386 T CA -1.637 60.352 62.100 -0.185 0.000 1.074 386 T CB 1.271 70.076 68.868 -0.104 0.000 0.984 386 T HN 0.257 nan 8.240 nan 0.000 0.495 387 P HA 0.354 nan 4.420 nan 0.000 0.288 387 P C -0.861 176.240 177.300 -0.332 0.000 1.267 387 P CA -0.840 62.019 63.100 -0.402 0.000 0.815 387 P CB 1.010 32.301 31.700 -0.682 0.000 0.989 388 K N 2.798 123.022 120.400 -0.294 0.000 2.338 388 K HA 0.233 4.553 4.320 -0.000 0.000 0.290 388 K C -0.563 175.908 176.600 -0.216 0.000 1.069 388 K CA -0.261 55.925 56.287 -0.168 0.000 0.941 388 K CB -0.313 32.080 32.500 -0.178 0.000 1.023 388 K HN 0.230 nan 8.250 nan 0.000 0.477 389 F N 3.024 122.903 119.950 -0.118 0.000 2.389 389 F HA 0.214 4.741 4.527 -0.000 0.000 0.337 389 F C 0.754 176.458 175.800 -0.160 0.000 1.112 389 F CA -0.302 57.622 58.000 -0.127 0.000 1.192 389 F CB 0.906 39.845 39.000 -0.102 0.000 1.185 389 F HN 0.179 nan 8.300 nan 0.000 0.552 390 K N 4.641 125.047 120.400 0.011 0.000 2.357 390 K HA 0.363 4.683 4.320 -0.000 0.000 0.251 390 K C -0.802 175.779 176.600 -0.032 0.000 1.069 390 K CA -0.117 56.154 56.287 -0.027 0.000 0.994 390 K CB 0.415 32.914 32.500 -0.002 0.000 1.411 390 K HN 0.534 nan 8.250 nan 0.000 0.450 391 L N 4.774 125.898 121.223 -0.166 0.000 2.290 391 L HA 0.276 4.616 4.340 -0.000 0.000 0.284 391 L C -1.524 175.333 176.870 -0.023 0.000 1.078 391 L CA -1.740 52.978 54.840 -0.204 0.000 0.815 391 L CB 1.026 42.722 42.059 -0.606 0.000 1.162 391 L HN 0.194 nan 8.230 nan 0.000 0.435 392 P HA 0.216 nan 4.420 nan 0.000 0.218 392 P C -0.446 176.932 177.300 0.130 0.000 1.793 392 P CA 0.455 63.621 63.100 0.110 0.000 0.941 392 P CB 0.489 32.281 31.700 0.154 0.000 1.919 393 I N -0.444 120.206 120.570 0.134 0.000 3.352 393 I HA 0.293 4.463 4.170 -0.000 0.000 0.316 393 I C -1.188 174.982 176.117 0.089 0.000 1.214 393 I CA -1.147 60.236 61.300 0.138 0.000 0.934 393 I CB 2.855 40.958 38.000 0.171 0.000 1.310 393 I HN -0.194 nan 8.210 nan 0.000 0.475 394 Q N 2.906 122.707 119.800 0.001 0.000 2.290 394 Q HA 0.244 4.583 4.340 -0.000 0.000 0.259 394 Q C 0.292 176.038 176.000 -0.424 0.000 0.941 394 Q CA -0.418 55.302 55.803 -0.139 0.000 0.912 394 Q CB 2.127 30.831 28.738 -0.056 0.000 1.244 394 Q HN 0.542 nan 8.270 nan 0.000 0.441 395 K N 2.302 122.177 120.400 -0.876 0.000 2.081 395 K HA -0.348 3.971 4.320 -0.000 0.000 0.222 395 K C 1.007 177.279 176.600 -0.547 0.000 1.055 395 K CA 2.487 57.983 56.287 -1.317 0.000 0.954 395 K CB 0.294 32.396 32.500 -0.663 0.000 0.732 395 K HN 0.480 nan 8.250 nan 0.000 0.458 396 E N -0.381 119.656 120.200 -0.273 0.000 2.017 396 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 396 E C 2.039 178.601 176.600 -0.063 0.000 0.997 396 E CA 2.064 58.388 56.400 -0.127 0.000 0.804 396 E CB -0.577 29.078 29.700 -0.076 0.000 0.757 396 E HN 0.399 nan 8.360 nan 0.000 0.448 397 T N 0.916 115.469 114.554 -0.002 0.000 2.565 397 T HA -0.258 4.092 4.350 -0.000 0.000 0.265 397 T C 1.408 176.208 174.700 0.165 0.000 1.082 397 T CA 1.637 63.812 62.100 0.125 0.000 1.173 397 T CB -0.724 68.233 68.868 0.148 0.000 0.864 397 T HN 0.403 nan 8.240 nan 0.000 0.425 398 W N 2.328 123.595 121.300 -0.055 0.000 2.335 398 W HA -0.143 4.516 4.660 -0.000 0.000 0.311 398 W C 1.955 178.504 176.519 0.051 0.000 1.213 398 W CA 1.663 59.002 57.345 -0.010 0.000 1.274 398 W CB -0.273 29.150 29.460 -0.062 0.000 1.148 398 W HN 0.482 nan 8.180 nan 0.000 0.498 399 E N -0.523 119.724 120.200 0.078 0.000 2.268 399 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 399 E C 1.931 178.387 176.600 -0.240 0.000 0.995 399 E CA 1.680 58.083 56.400 0.006 0.000 0.836 399 E CB -0.465 29.233 29.700 -0.002 0.000 0.763 399 E HN 0.158 nan 8.360 nan 0.000 0.491 400 T N -0.437 113.977 114.554 -0.232 0.000 2.951 400 T HA -0.095 4.254 4.350 -0.000 0.000 0.268 400 T C 0.750 175.028 174.700 -0.703 0.000 1.073 400 T CA 0.967 62.797 62.100 -0.451 0.000 1.134 400 T CB -0.084 68.548 68.868 -0.393 0.000 0.884 400 T HN 0.372 nan 8.240 nan 0.000 0.479 401 W N -0.355 120.791 121.300 -0.258 0.000 2.534 401 W HA 0.309 4.969 4.660 -0.000 0.000 0.339 401 W C 1.732 178.083 176.519 -0.280 0.000 0.961 401 W CA -1.427 55.793 57.345 -0.208 0.000 1.545 401 W CB 0.247 29.700 29.460 -0.011 0.000 1.104 401 W HN 0.278 nan 8.180 nan 0.000 0.538 402 W N 0.812 121.816 121.300 -0.494 0.000 2.381 402 W HA -0.110 4.550 4.660 -0.000 0.000 0.301 402 W C 1.518 177.892 176.519 -0.242 0.000 1.205 402 W CA 1.898 58.835 57.345 -0.681 0.000 1.285 402 W CB -1.708 26.798 29.460 -1.590 0.000 1.133 402 W HN -0.097 nan 8.180 nan 0.000 0.521 403 T N -0.993 112.902 114.554 -1.097 0.000 3.155 403 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 403 T C 1.258 175.843 174.700 -0.193 0.000 1.160 403 T CA 1.146 62.762 62.100 -0.805 0.000 1.075 403 T CB -0.337 67.842 68.868 -1.148 0.000 0.921 403 T HN 0.083 nan 8.240 nan 0.000 0.533 404 E N 0.350 120.410 120.200 -0.232 0.000 2.435 404 E HA 0.056 4.406 4.350 -0.000 0.000 0.195 404 E C 0.360 176.619 176.600 -0.568 0.000 1.029 404 E CA 0.656 56.823 56.400 -0.389 0.000 0.865 404 E CB 0.017 29.379 29.700 -0.562 0.000 0.833 404 E HN 0.828 nan 8.360 nan 0.000 0.510 405 Y N -2.387 117.993 120.300 0.134 0.000 2.499 405 Y HA 0.165 4.715 4.550 -0.000 0.000 0.253 405 Y C 0.796 176.813 175.900 0.197 0.000 1.105 405 Y CA -0.941 57.228 58.100 0.116 0.000 1.240 405 Y CB 0.201 38.700 38.460 0.064 0.000 1.289 405 Y HN 0.001 nan 8.280 nan 0.000 0.534 406 W N 3.941 125.369 121.300 0.213 0.000 2.210 406 W HA 0.129 4.789 4.660 -0.000 0.000 0.330 406 W C -0.122 176.473 176.519 0.127 0.000 1.334 406 W CA 0.894 58.386 57.345 0.245 0.000 1.227 406 W CB 0.812 30.553 29.460 0.469 0.000 1.178 406 W HN 0.245 nan 8.180 nan 0.000 0.560 407 Q N 3.436 123.012 119.800 -0.374 0.000 2.057 407 Q HA 0.281 4.621 4.340 -0.000 0.000 0.216 407 Q C -0.271 175.468 176.000 -0.435 0.000 0.788 407 Q CA -0.255 55.387 55.803 -0.267 0.000 1.053 407 Q CB 1.276 29.893 28.738 -0.202 0.000 1.210 407 Q HN 0.336 nan 8.270 nan 0.000 0.455 408 A N 0.126 122.490 122.820 -0.760 0.000 2.380 408 A HA 0.533 4.853 4.320 -0.000 0.000 0.315 408 A C 0.862 178.194 177.584 -0.421 0.000 1.101 408 A CA -0.427 51.102 52.037 -0.847 0.000 0.771 408 A CB 0.971 18.948 19.000 -1.705 0.000 1.287 408 A HN 0.183 nan 8.150 nan 0.000 0.436 409 T N -1.612 112.692 114.554 -0.417 0.000 3.067 409 T HA 0.082 4.432 4.350 -0.000 0.000 0.257 409 T C 0.605 175.384 174.700 0.131 0.000 1.105 409 T CA 0.245 62.304 62.100 -0.068 0.000 1.104 409 T CB -0.352 68.504 68.868 -0.019 0.000 0.925 409 T HN 0.681 nan 8.240 nan 0.000 0.498 410 W N 1.045 122.571 121.300 0.376 0.000 2.367 410 W HA 0.738 5.397 4.660 -0.000 0.000 0.369 410 W C -0.810 176.045 176.519 0.560 0.000 1.276 410 W CA -1.644 55.936 57.345 0.392 0.000 1.415 410 W CB 0.460 30.144 29.460 0.373 0.000 1.306 410 W HN -0.066 nan 8.180 nan 0.000 0.669 411 I N 2.454 123.496 120.570 0.788 0.000 2.571 411 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 411 I C -2.183 174.086 176.117 0.253 0.000 1.134 411 I CA -2.205 59.395 61.300 0.500 0.000 1.052 411 I CB 2.054 40.109 38.000 0.093 0.000 1.237 411 I HN -0.034 nan 8.210 nan 0.000 0.435 412 P HA 0.208 nan 4.420 nan 0.000 0.272 412 P C -0.478 176.687 177.300 -0.225 0.000 1.240 412 P CA -0.134 63.050 63.100 0.139 0.000 0.791 412 P CB 1.151 33.084 31.700 0.388 0.000 0.978 413 E N 0.043 120.134 120.200 -0.182 0.000 2.371 413 E HA 0.365 4.715 4.350 -0.000 0.000 0.257 413 E C -0.780 175.686 176.600 -0.223 0.000 1.134 413 E CA 0.044 56.212 56.400 -0.388 0.000 0.919 413 E CB 0.369 29.940 29.700 -0.215 0.000 1.025 413 E HN 0.458 nan 8.360 nan 0.000 0.438 414 W N -0.178 121.015 121.300 -0.180 0.000 3.146 414 W HA 0.523 5.183 4.660 -0.000 0.000 0.319 414 W C -1.291 174.955 176.519 -0.454 0.000 1.258 414 W CA -0.796 56.355 57.345 -0.323 0.000 1.189 414 W CB 0.434 29.564 29.460 -0.551 0.000 1.412 414 W HN 0.124 nan 8.180 nan 0.000 0.567 415 E N 0.678 120.762 120.200 -0.194 0.000 2.378 415 E HA 0.610 4.959 4.350 -0.000 0.000 0.265 415 E C -1.692 174.576 176.600 -0.553 0.000 0.932 415 E CA -1.111 55.121 56.400 -0.280 0.000 0.795 415 E CB 2.276 31.921 29.700 -0.091 0.000 1.296 415 E HN 0.339 nan 8.360 nan 0.000 0.438 416 F N 0.480 120.435 119.950 0.008 0.000 2.467 416 F HA 0.457 4.984 4.527 -0.000 0.000 0.336 416 F C 0.260 176.058 175.800 -0.004 0.000 1.123 416 F CA -0.897 57.080 58.000 -0.038 0.000 0.964 416 F CB 1.584 40.563 39.000 -0.036 0.000 1.136 416 F HN 0.117 nan 8.300 nan 0.000 0.447 417 V N -0.134 119.873 119.914 0.155 0.000 3.130 417 V HA 0.601 4.721 4.120 -0.000 0.000 0.310 417 V C -0.963 175.190 176.094 0.098 0.000 1.158 417 V CA -1.268 61.096 62.300 0.107 0.000 1.029 417 V CB 2.123 33.990 31.823 0.073 0.000 1.057 417 V HN 0.676 nan 8.190 nan 0.000 0.436 418 N N 1.296 120.044 118.700 0.080 0.000 2.437 418 N HA 0.412 5.152 4.740 -0.000 0.000 0.243 418 N C -0.313 175.236 175.510 0.066 0.000 1.041 418 N CA -0.337 52.754 53.050 0.069 0.000 0.940 418 N CB 0.986 39.507 38.487 0.056 0.000 1.133 418 N HN 0.849 nan 8.380 nan 0.000 0.506 419 T N 3.644 118.239 114.554 0.070 0.000 2.866 419 T HA 0.018 4.368 4.350 -0.000 0.000 0.293 419 T C -1.773 172.961 174.700 0.056 0.000 1.005 419 T CA -0.529 61.613 62.100 0.071 0.000 1.162 419 T CB 0.138 69.049 68.868 0.072 0.000 0.968 419 T HN 0.327 nan 8.240 nan 0.000 0.530 420 P HA 0.227 nan 4.420 nan 0.000 0.275 420 P C -2.363 174.950 177.300 0.022 0.000 1.270 420 P CA -1.507 61.616 63.100 0.039 0.000 0.791 420 P CB -0.311 31.415 31.700 0.043 0.000 1.089 421 P HA 0.075 nan 4.420 nan 0.000 0.235 421 P C -0.140 177.113 177.300 -0.079 0.000 1.720 421 P CA 0.416 63.502 63.100 -0.023 0.000 1.003 421 P CB -0.835 30.850 31.700 -0.025 0.000 1.968 422 L N -2.514 118.670 121.223 -0.065 0.000 3.217 422 L HA 0.267 4.607 4.340 -0.000 0.000 0.288 422 L C 1.500 178.368 176.870 -0.004 0.000 1.202 422 L CA 0.161 54.899 54.840 -0.170 0.000 1.027 422 L CB -0.557 41.406 42.059 -0.160 0.000 1.427 422 L HN -0.103 nan 8.230 nan 0.000 0.600 423 V N 0.534 120.498 119.914 0.084 0.000 2.380 423 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 423 V C 2.585 178.856 176.094 0.295 0.000 1.063 423 V CA 2.285 64.694 62.300 0.181 0.000 1.055 423 V CB -0.278 31.604 31.823 0.099 0.000 0.657 423 V HN 0.643 nan 8.190 nan 0.000 0.455 424 K N -0.617 119.871 120.400 0.146 0.000 2.026 424 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 424 K C 1.925 178.336 176.600 -0.316 0.000 1.048 424 K CA 1.545 57.853 56.287 0.035 0.000 0.929 424 K CB -0.330 32.127 32.500 -0.072 0.000 0.713 424 K HN 0.396 nan 8.250 nan 0.000 0.439 425 L N -0.662 120.284 121.223 -0.462 0.000 2.549 425 L HA -0.137 4.202 4.340 -0.000 0.000 0.230 425 L C 0.245 176.665 176.870 -0.751 0.000 1.162 425 L CA 1.142 55.466 54.840 -0.859 0.000 0.834 425 L CB -1.073 39.894 42.059 -1.819 0.000 0.947 425 L HN 0.225 nan 8.230 nan 0.000 0.452 426 W N 0.711 121.911 121.300 -0.167 0.000 2.416 426 W HA 0.470 5.130 4.660 -0.000 0.000 0.294 426 W C -0.280 176.348 176.519 0.181 0.000 0.966 426 W CA -0.654 56.713 57.345 0.036 0.000 1.686 426 W CB 0.357 29.881 29.460 0.105 0.000 1.612 426 W HN 0.081 nan 8.180 nan 0.000 0.420 427 Y N 0.000 120.413 120.300 0.189 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 58.179 58.100 0.132 0.000 1.940 427 Y CB 0.000 38.515 38.460 0.092 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758