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 3klf_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKDSTKW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETPG IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF KKQNPDIVIY QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPDKKH QKEPPFLWMG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDICKLV GKLNWASQIY PGIKVRQLSK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQLEK EPIVGAETFY VDGAANRETK DATA SEQUENCE LGKAGYVTNK GRQKVVPLTN TTNQKTELQA IYLALQDSGL EVNIVTDSQY DATA SEQUENCE ALGIIQAQPD KSESELVNQI IEQLIKKEKV YLAWVPAHKG IGGNEQVDKL DATA SEQUENCE VSA 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.151 176.117 0.057 0.000 1.063 2 I CA 0.000 61.333 61.300 0.055 0.000 1.566 2 I CB 0.000 38.026 38.000 0.044 0.000 1.214 3 S N 7.311 123.059 115.700 0.081 0.000 2.549 3 S HA 0.225 4.685 4.470 -0.018 0.000 0.279 3 S C -1.194 173.459 174.600 0.089 0.000 1.321 3 S CA -0.749 57.508 58.200 0.095 0.000 1.054 3 S CB 0.984 64.262 63.200 0.129 0.000 0.899 3 S HN 0.533 nan 8.310 nan 0.000 0.497 4 P HA 0.042 nan 4.420 nan 0.000 0.227 4 P C 0.540 177.936 177.300 0.161 0.000 1.161 4 P CA 0.079 63.220 63.100 0.068 0.000 0.788 4 P CB -0.236 31.439 31.700 -0.042 0.000 0.822 5 I N 1.495 122.219 120.570 0.256 0.000 2.906 5 I HA -0.088 4.072 4.170 -0.018 0.000 0.301 5 I C 0.138 176.344 176.117 0.148 0.000 1.221 5 I CA -0.434 61.026 61.300 0.267 0.000 1.435 5 I CB -0.468 37.644 38.000 0.187 0.000 1.345 5 I HN -0.092 nan 8.210 nan 0.000 0.558 6 E N 5.618 125.897 120.200 0.130 0.000 2.414 6 E HA 0.108 4.447 4.350 -0.018 0.000 0.263 6 E C 0.368 177.005 176.600 0.061 0.000 1.000 6 E CA 0.362 56.813 56.400 0.085 0.000 0.914 6 E CB 0.200 29.945 29.700 0.075 0.000 0.948 6 E HN 0.800 nan 8.360 nan 0.000 0.444 7 T N -0.990 113.600 114.554 0.060 0.000 2.828 7 T HA 0.232 4.572 4.350 -0.018 0.000 0.290 7 T C 0.113 174.843 174.700 0.049 0.000 1.019 7 T CA -0.916 61.217 62.100 0.055 0.000 1.031 7 T CB 0.860 69.764 68.868 0.061 0.000 1.001 7 T HN 0.123 nan 8.240 nan 0.000 0.531 8 V N 4.659 124.606 119.914 0.054 0.000 2.328 8 V HA 0.362 4.471 4.120 -0.018 0.000 0.278 8 V C -1.836 174.300 176.094 0.070 0.000 1.021 8 V CA -1.947 60.387 62.300 0.057 0.000 0.838 8 V CB 0.990 32.851 31.823 0.063 0.000 0.999 8 V HN 0.903 nan 8.190 nan 0.000 0.447 9 P HA 0.016 nan 4.420 nan 0.000 0.260 9 P C -0.811 176.522 177.300 0.056 0.000 1.172 9 P CA 0.507 63.644 63.100 0.060 0.000 0.760 9 P CB 0.822 32.548 31.700 0.043 0.000 0.773 10 V N 4.299 124.262 119.914 0.082 0.000 2.841 10 V HA 0.476 4.585 4.120 -0.018 0.000 0.310 10 V C 0.276 176.492 176.094 0.203 0.000 1.090 10 V CA -0.678 61.656 62.300 0.057 0.000 0.930 10 V CB 2.444 34.236 31.823 -0.052 0.000 1.014 10 V HN 0.500 nan 8.190 nan 0.000 0.425 11 K N 2.677 123.177 120.400 0.167 0.000 2.378 11 K HA 0.793 5.102 4.320 -0.018 0.000 0.244 11 K C -1.346 175.415 176.600 0.268 0.000 1.039 11 K CA -0.911 55.522 56.287 0.244 0.000 0.863 11 K CB 2.556 35.120 32.500 0.107 0.000 1.326 11 K HN 0.367 nan 8.250 nan 0.000 0.460 12 L N 0.836 122.163 121.223 0.173 0.000 2.397 12 L HA 0.446 4.775 4.340 -0.018 0.000 0.266 12 L C -0.020 176.862 176.870 0.021 0.000 1.040 12 L CA -0.949 53.936 54.840 0.075 0.000 0.800 12 L CB 0.516 42.496 42.059 -0.130 0.000 1.324 12 L HN 0.310 nan 8.230 nan 0.000 0.469 13 K N 0.737 121.135 120.400 -0.003 0.000 2.249 13 K HA 0.277 4.586 4.320 -0.018 0.000 0.280 13 K C -2.345 174.248 176.600 -0.012 0.000 1.033 13 K CA -1.595 54.687 56.287 -0.008 0.000 0.946 13 K CB 0.326 32.823 32.500 -0.006 0.000 1.005 13 K HN 0.201 nan 8.250 nan 0.000 0.469 14 P HA -0.137 nan 4.420 nan 0.000 0.259 14 P C 0.519 177.817 177.300 -0.003 0.000 1.163 14 P CA 1.197 64.296 63.100 -0.002 0.000 0.760 14 P CB 0.353 32.053 31.700 0.001 0.000 0.762 15 G N 2.043 110.842 108.800 -0.001 0.000 2.157 15 G HA2 -0.250 3.700 3.960 -0.018 0.000 0.248 15 G HA3 -0.250 3.700 3.960 -0.018 0.000 0.248 15 G C 0.002 174.898 174.900 -0.005 0.000 0.979 15 G CA -0.249 44.852 45.100 0.002 0.000 0.650 15 G HN 0.471 nan 8.290 nan 0.000 0.529 16 M N 0.565 120.151 119.600 -0.024 0.000 2.383 16 M HA 0.476 4.945 4.480 -0.018 0.000 0.325 16 M C -0.370 175.878 176.300 -0.088 0.000 1.092 16 M CA -0.836 54.437 55.300 -0.044 0.000 0.961 16 M CB 1.821 34.390 32.600 -0.050 0.000 1.672 16 M HN 0.125 nan 8.290 nan 0.000 0.438 17 D N 1.254 121.613 120.400 -0.068 0.000 2.529 17 D HA 0.553 5.182 4.640 -0.018 0.000 0.273 17 D C 0.073 176.227 176.300 -0.244 0.000 1.197 17 D CA -0.047 53.906 54.000 -0.078 0.000 1.070 17 D CB 1.348 42.191 40.800 0.073 0.000 1.134 17 D HN 0.691 nan 8.370 nan 0.000 0.590 18 G N -0.461 108.135 108.800 -0.340 0.000 2.616 18 G HA2 0.368 4.317 3.960 -0.018 0.000 0.268 18 G HA3 0.368 4.317 3.960 -0.018 0.000 0.268 18 G C -2.250 172.577 174.900 -0.122 0.000 1.213 18 G CA -0.818 43.919 45.100 -0.605 0.000 0.926 18 G HN 0.430 nan 8.290 nan 0.000 0.523 19 P HA 0.257 nan 4.420 nan 0.000 0.276 19 P C -0.856 176.587 177.300 0.239 0.000 1.235 19 P CA -0.078 63.094 63.100 0.120 0.000 0.772 19 P CB 1.302 33.091 31.700 0.148 0.000 0.871 20 K N 2.091 122.601 120.400 0.183 0.000 3.202 20 K HA 0.235 4.545 4.320 -0.018 0.000 0.206 20 K C -0.088 176.570 176.600 0.098 0.000 1.142 20 K CA -0.419 55.964 56.287 0.160 0.000 0.979 20 K CB 0.874 33.457 32.500 0.138 0.000 0.863 20 K HN 0.326 nan 8.250 nan 0.000 0.479 21 V N -1.203 118.762 119.914 0.085 0.000 2.439 21 V HA 0.366 4.475 4.120 -0.018 0.000 0.282 21 V C 0.189 176.290 176.094 0.011 0.000 1.039 21 V CA -1.084 61.246 62.300 0.050 0.000 0.913 21 V CB 1.323 33.173 31.823 0.045 0.000 0.983 21 V HN 0.223 nan 8.190 nan 0.000 0.460 22 K N 3.110 123.516 120.400 0.010 0.000 2.295 22 K HA 0.157 4.466 4.320 -0.018 0.000 0.270 22 K C 0.116 176.665 176.600 -0.084 0.000 1.011 22 K CA -0.447 55.833 56.287 -0.013 0.000 0.953 22 K CB 0.677 33.188 32.500 0.018 0.000 0.956 22 K HN 0.831 nan 8.250 nan 0.000 0.477 23 Q N 3.463 123.197 119.800 -0.111 0.000 2.313 23 Q HA 0.025 4.354 4.340 -0.018 0.000 0.266 23 Q C -0.997 174.933 176.000 -0.116 0.000 0.989 23 Q CA 0.102 55.764 55.803 -0.236 0.000 0.890 23 Q CB 0.399 29.054 28.738 -0.138 0.000 1.200 23 Q HN 0.469 nan 8.270 nan 0.000 0.396 24 W N 4.423 125.747 121.300 0.039 0.000 2.303 24 W HA 0.569 5.219 4.660 -0.016 0.000 0.334 24 W C -2.295 174.239 176.519 0.025 0.000 1.197 24 W CA -2.882 54.475 57.345 0.020 0.000 1.262 24 W CB -0.900 28.559 29.460 -0.001 0.000 1.153 24 W HN 0.403 nan 8.180 nan 0.000 0.596 25 P HA 0.166 nan 4.420 nan 0.000 0.269 25 P C -0.678 176.780 177.300 0.265 0.000 1.209 25 P CA 0.122 63.353 63.100 0.219 0.000 0.776 25 P CB 1.439 33.217 31.700 0.130 0.000 0.876 26 L N 0.699 122.033 121.223 0.185 0.000 2.293 26 L HA 0.510 4.840 4.340 -0.018 0.000 0.264 26 L C 0.976 177.893 176.870 0.079 0.000 1.029 26 L CA -0.821 54.114 54.840 0.158 0.000 0.897 26 L CB 1.044 43.196 42.059 0.156 0.000 1.497 26 L HN 0.269 nan 8.230 nan 0.000 0.495 27 T N -1.049 113.537 114.554 0.053 0.000 2.918 27 T HA 0.062 4.401 4.350 -0.018 0.000 0.283 27 T C 0.868 175.565 174.700 -0.005 0.000 1.001 27 T CA -0.410 61.706 62.100 0.026 0.000 1.041 27 T CB 1.667 70.556 68.868 0.035 0.000 1.028 27 T HN 0.660 nan 8.240 nan 0.000 0.511 28 E N 1.474 121.672 120.200 -0.002 0.000 2.065 28 E HA -0.294 4.046 4.350 -0.018 0.000 0.201 28 E C 1.914 178.485 176.600 -0.048 0.000 1.016 28 E CA 2.240 58.631 56.400 -0.015 0.000 0.818 28 E CB 0.014 29.714 29.700 -0.000 0.000 0.749 28 E HN 0.845 nan 8.360 nan 0.000 0.453 29 E N 0.557 120.726 120.200 -0.051 0.000 2.077 29 E HA -0.218 4.121 4.350 -0.018 0.000 0.193 29 E C 2.114 178.541 176.600 -0.287 0.000 0.989 29 E CA 1.108 57.447 56.400 -0.102 0.000 0.800 29 E CB -0.227 29.472 29.700 -0.002 0.000 0.746 29 E HN 0.175 nan 8.360 nan 0.000 0.452 30 K N 0.734 120.942 120.400 -0.320 0.000 1.978 30 K HA -0.127 4.183 4.320 -0.018 0.000 0.214 30 K C 2.279 178.712 176.600 -0.278 0.000 1.049 30 K CA 1.821 57.839 56.287 -0.449 0.000 0.939 30 K CB -0.290 32.078 32.500 -0.221 0.000 0.721 30 K HN 0.182 nan 8.250 nan 0.000 0.441 31 I N 1.635 122.127 120.570 -0.131 0.000 2.315 31 I HA -0.285 3.874 4.170 -0.018 0.000 0.251 31 I C 2.298 178.357 176.117 -0.096 0.000 1.125 31 I CA 1.446 62.702 61.300 -0.073 0.000 1.392 31 I CB -0.863 37.118 38.000 -0.030 0.000 1.065 31 I HN 0.186 nan 8.210 nan 0.000 0.424 32 K N 1.636 121.959 120.400 -0.130 0.000 1.984 32 K HA -0.033 4.276 4.320 -0.018 0.000 0.209 32 K C 2.247 178.760 176.600 -0.145 0.000 1.046 32 K CA 1.731 57.950 56.287 -0.113 0.000 0.934 32 K CB -0.348 32.093 32.500 -0.099 0.000 0.717 32 K HN 0.220 nan 8.250 nan 0.000 0.438 33 A N 0.364 123.023 122.820 -0.268 0.000 1.898 33 A HA -0.081 4.229 4.320 -0.018 0.000 0.216 33 A C 2.101 179.569 177.584 -0.194 0.000 1.181 33 A CA 1.320 53.189 52.037 -0.279 0.000 0.620 33 A CB -0.711 17.904 19.000 -0.642 0.000 0.819 33 A HN 0.327 nan 8.150 nan 0.000 0.442 34 L N 0.491 121.591 121.223 -0.206 0.000 2.042 34 L HA -0.181 4.148 4.340 -0.018 0.000 0.210 34 L C 2.585 179.423 176.870 -0.055 0.000 1.076 34 L CA 2.360 57.136 54.840 -0.105 0.000 0.749 34 L CB -0.439 41.579 42.059 -0.068 0.000 0.893 34 L HN 0.375 nan 8.230 nan 0.000 0.432 35 V N -3.899 115.988 119.914 -0.044 0.000 2.667 35 V HA -0.160 3.949 4.120 -0.018 0.000 0.252 35 V C 2.092 178.169 176.094 -0.028 0.000 1.065 35 V CA 1.466 63.759 62.300 -0.011 0.000 1.083 35 V CB -1.047 30.775 31.823 -0.003 0.000 0.692 35 V HN 0.501 nan 8.190 nan 0.000 0.468 36 E N 0.607 120.780 120.200 -0.045 0.000 2.150 36 E HA -0.096 4.243 4.350 -0.018 0.000 0.193 36 E C 2.201 178.768 176.600 -0.055 0.000 0.985 36 E CA 1.286 57.662 56.400 -0.039 0.000 0.814 36 E CB -0.117 29.564 29.700 -0.032 0.000 0.752 36 E HN 0.525 nan 8.360 nan 0.000 0.466 37 I N 0.932 121.458 120.570 -0.074 0.000 2.162 37 I HA -0.215 3.944 4.170 -0.018 0.000 0.238 37 I C 2.510 178.531 176.117 -0.161 0.000 1.076 37 I CA 0.783 62.016 61.300 -0.111 0.000 1.353 37 I CB -1.431 36.502 38.000 -0.110 0.000 1.063 37 I HN 0.221 nan 8.210 nan 0.000 0.408 38 C N 0.858 120.058 119.300 -0.167 0.000 2.403 38 C HA -0.165 4.285 4.460 -0.018 0.000 0.279 38 C C 2.977 177.833 174.990 -0.225 0.000 1.269 38 C CA 1.335 60.175 59.018 -0.296 0.000 1.774 38 C CB -1.484 26.060 27.740 -0.327 0.000 1.993 38 C HN 0.551 nan 8.230 nan 0.000 0.496 39 T N 0.191 114.691 114.554 -0.090 0.000 2.737 39 T HA -0.192 4.147 4.350 -0.018 0.000 0.265 39 T C 1.751 176.414 174.700 -0.061 0.000 1.038 39 T CA 1.571 63.651 62.100 -0.033 0.000 1.144 39 T CB -0.263 68.598 68.868 -0.011 0.000 0.866 39 T HN 0.665 nan 8.240 nan 0.000 0.434 40 E N 0.339 120.489 120.200 -0.084 0.000 2.106 40 E HA -0.049 4.290 4.350 -0.018 0.000 0.192 40 E C 2.202 178.735 176.600 -0.112 0.000 0.984 40 E CA 0.814 57.164 56.400 -0.083 0.000 0.806 40 E CB -0.061 29.589 29.700 -0.083 0.000 0.750 40 E HN 0.453 nan 8.360 nan 0.000 0.458 41 M N 0.115 119.608 119.600 -0.178 0.000 2.200 41 M HA -0.122 4.347 4.480 -0.018 0.000 0.265 41 M C 2.237 178.446 176.300 -0.151 0.000 1.066 41 M CA 1.039 56.211 55.300 -0.213 0.000 1.127 41 M CB -0.249 32.146 32.600 -0.342 0.000 1.379 41 M HN 0.003 nan 8.290 nan 0.000 0.420 42 E N 2.082 122.197 120.200 -0.143 0.000 2.033 42 E HA -0.237 4.102 4.350 -0.018 0.000 0.199 42 E C 1.734 178.323 176.600 -0.018 0.000 1.011 42 E CA 2.471 58.843 56.400 -0.047 0.000 0.815 42 E CB -0.305 29.418 29.700 0.039 0.000 0.755 42 E HN 0.561 nan 8.360 nan 0.000 0.451 43 K N 0.186 120.573 120.400 -0.021 0.000 2.026 43 K HA -0.166 4.143 4.320 -0.018 0.000 0.208 43 K C 2.214 178.807 176.600 -0.012 0.000 1.048 43 K CA 1.707 57.988 56.287 -0.011 0.000 0.929 43 K CB -0.489 32.004 32.500 -0.012 0.000 0.713 43 K HN 0.162 nan 8.250 nan 0.000 0.439 44 E N 0.273 120.458 120.200 -0.024 0.000 2.265 44 E HA -0.106 4.234 4.350 -0.018 0.000 0.196 44 E C 0.858 177.459 176.600 0.001 0.000 0.996 44 E CA 0.777 57.169 56.400 -0.012 0.000 0.832 44 E CB -0.123 29.564 29.700 -0.023 0.000 0.756 44 E HN 0.727 nan 8.360 nan 0.000 0.491 45 G N 0.706 109.502 108.800 -0.006 0.000 2.159 45 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.227 45 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.227 45 G C 0.821 175.731 174.900 0.016 0.000 0.986 45 G CA 0.509 45.615 45.100 0.011 0.000 0.651 45 G HN 0.098 nan 8.290 nan 0.000 0.523 46 K N 0.244 120.637 120.400 -0.012 0.000 2.001 46 K HA 0.239 4.548 4.320 -0.018 0.000 0.208 46 K C 1.813 178.393 176.600 -0.032 0.000 1.048 46 K CA 1.799 58.088 56.287 0.003 0.000 0.932 46 K CB -0.156 32.308 32.500 -0.060 0.000 0.715 46 K HN 0.884 nan 8.250 nan 0.000 0.437 47 I N -3.941 116.560 120.570 -0.116 0.000 3.449 47 I HA 0.503 4.662 4.170 -0.018 0.000 0.294 47 I C -0.492 175.633 176.117 0.014 0.000 1.163 47 I CA -0.988 60.248 61.300 -0.108 0.000 1.010 47 I CB 2.293 40.124 38.000 -0.281 0.000 1.307 47 I HN -0.275 nan 8.210 nan 0.000 0.518 48 S N 0.114 115.885 115.700 0.118 0.000 2.556 48 S HA 0.419 4.878 4.470 -0.018 0.000 0.271 48 S C -1.090 173.650 174.600 0.233 0.000 1.135 48 S CA -0.934 57.358 58.200 0.153 0.000 0.858 48 S CB 1.978 65.229 63.200 0.084 0.000 1.114 48 S HN 0.462 nan 8.310 nan 0.000 0.468 49 K N 2.295 122.750 120.400 0.091 0.000 2.276 49 K HA 0.472 4.781 4.320 -0.018 0.000 0.283 49 K C -0.201 176.330 176.600 -0.116 0.000 1.044 49 K CA -0.157 56.036 56.287 -0.157 0.000 0.944 49 K CB 0.385 32.769 32.500 -0.193 0.000 1.012 49 K HN 0.586 nan 8.250 nan 0.000 0.472 50 I N -1.354 119.115 120.570 -0.168 0.000 2.693 50 I HA 0.512 4.672 4.170 -0.018 0.000 0.303 50 I C 0.503 176.551 176.117 -0.114 0.000 1.025 50 I CA -1.108 60.132 61.300 -0.101 0.000 1.086 50 I CB 1.657 39.622 38.000 -0.059 0.000 1.268 50 I HN 0.526 nan 8.210 nan 0.000 0.440 51 G N 2.892 111.643 108.800 -0.081 0.000 2.611 51 G HA2 0.391 4.340 3.960 -0.018 0.000 0.273 51 G HA3 0.391 4.340 3.960 -0.018 0.000 0.273 51 G C -2.066 172.785 174.900 -0.082 0.000 1.305 51 G CA -0.962 44.091 45.100 -0.079 0.000 1.010 51 G HN 0.614 nan 8.290 nan 0.000 0.509 52 P HA 0.104 nan 4.420 nan 0.000 0.251 52 P C 1.164 178.416 177.300 -0.079 0.000 1.223 52 P CA 0.552 63.606 63.100 -0.078 0.000 0.796 52 P CB 0.379 32.037 31.700 -0.069 0.000 1.068 53 E N -0.593 119.564 120.200 -0.072 0.000 2.333 53 E HA -0.152 4.187 4.350 -0.018 0.000 0.198 53 E C 0.869 177.406 176.600 -0.105 0.000 1.007 53 E CA 0.718 57.072 56.400 -0.076 0.000 0.845 53 E CB -1.217 28.449 29.700 -0.057 0.000 0.766 53 E HN 0.050 nan 8.360 nan 0.000 0.507 54 N N 1.809 120.447 118.700 -0.103 0.000 2.401 54 N HA 0.047 4.776 4.740 -0.018 0.000 0.255 54 N C -1.602 173.774 175.510 -0.224 0.000 1.110 54 N CA -1.564 51.406 53.050 -0.133 0.000 0.949 54 N CB 1.065 39.529 38.487 -0.039 0.000 1.110 54 N HN 0.047 nan 8.380 nan 0.000 0.490 55 P HA -0.010 nan 4.420 nan 0.000 0.241 55 P C -0.443 176.597 177.300 -0.433 0.000 1.191 55 P CA 0.550 63.366 63.100 -0.473 0.000 0.771 55 P CB 0.149 31.510 31.700 -0.566 0.000 0.929 56 Y N 0.411 120.739 120.300 0.047 0.000 2.392 56 Y HA 0.597 5.137 4.550 -0.016 0.000 0.323 56 Y C 1.180 177.124 175.900 0.074 0.000 1.291 56 Y CA -0.789 57.358 58.100 0.078 0.000 1.345 56 Y CB 0.420 38.955 38.460 0.126 0.000 1.320 56 Y HN -0.101 nan 8.280 nan 0.000 0.518 57 N N -1.171 117.697 118.700 0.280 0.000 3.452 57 N HA 0.207 4.937 4.740 -0.018 0.000 0.231 57 N C -2.114 173.484 175.510 0.145 0.000 1.264 57 N CA -0.319 52.840 53.050 0.183 0.000 0.928 57 N CB 1.795 40.337 38.487 0.092 0.000 1.547 57 N HN 0.665 nan 8.380 nan 0.000 0.509 58 T N 2.735 117.345 114.554 0.094 0.000 2.971 58 T HA 0.476 4.816 4.350 -0.018 0.000 0.304 58 T C -2.841 171.763 174.700 -0.159 0.000 1.038 58 T CA -0.686 61.390 62.100 -0.040 0.000 1.007 58 T CB 2.293 71.096 68.868 -0.108 0.000 1.055 58 T HN 0.342 nan 8.240 nan 0.000 0.451 59 P HA 0.218 nan 4.420 nan 0.000 0.266 59 P C -0.361 176.714 177.300 -0.375 0.000 1.195 59 P CA -0.210 62.554 63.100 -0.561 0.000 0.768 59 P CB 0.647 31.598 31.700 -1.247 0.000 0.838 60 V N 1.321 121.111 119.914 -0.207 0.000 3.046 60 V HA 0.922 5.031 4.120 -0.018 0.000 0.316 60 V C -0.679 175.615 176.094 0.334 0.000 1.104 60 V CA -0.847 61.468 62.300 0.024 0.000 1.006 60 V CB 1.736 33.547 31.823 -0.020 0.000 1.058 60 V HN 0.621 nan 8.190 nan 0.000 0.440 61 F N -0.574 119.422 119.950 0.076 0.000 2.926 61 F HA 1.003 5.519 4.527 -0.018 0.000 0.321 61 F C -0.639 175.252 175.800 0.152 0.000 1.168 61 F CA -0.823 57.280 58.000 0.173 0.000 0.890 61 F CB 0.636 39.835 39.000 0.332 0.000 1.357 61 F HN 1.048 nan 8.300 nan 0.000 0.468 62 A N 1.044 124.029 122.820 0.275 0.000 2.469 62 A HA 0.922 5.232 4.320 -0.018 0.000 0.299 62 A C -1.719 176.178 177.584 0.521 0.000 1.098 62 A CA -0.882 51.315 52.037 0.267 0.000 0.737 62 A CB 1.829 20.943 19.000 0.190 0.000 1.312 62 A HN 1.392 nan 8.150 nan 0.000 0.414 63 I N 0.073 120.939 120.570 0.494 0.000 2.775 63 I HA 0.365 4.524 4.170 -0.018 0.000 0.295 63 I C -0.872 175.244 176.117 -0.002 0.000 1.287 63 I CA -0.615 60.850 61.300 0.275 0.000 1.029 63 I CB 1.925 40.029 38.000 0.173 0.000 1.282 63 I HN 0.741 nan 8.210 nan 0.000 0.426 64 K N 5.541 125.742 120.400 -0.331 0.000 2.258 64 K HA 0.288 4.597 4.320 -0.018 0.000 0.264 64 K C -0.283 176.168 176.600 -0.249 0.000 1.007 64 K CA -0.284 55.683 56.287 -0.533 0.000 0.941 64 K CB 1.055 33.180 32.500 -0.626 0.000 0.966 64 K HN 0.503 nan 8.250 nan 0.000 0.480 65 K N 1.194 121.461 120.400 -0.222 0.000 2.762 65 K HA 0.198 4.507 4.320 -0.018 0.000 0.292 65 K C 1.196 177.730 176.600 -0.111 0.000 1.008 65 K CA -0.832 55.380 56.287 -0.123 0.000 1.142 65 K CB 0.259 32.708 32.500 -0.085 0.000 1.490 65 K HN 0.207 nan 8.250 nan 0.000 0.581 66 K N 1.118 121.472 120.400 -0.077 0.000 2.057 66 K HA -0.099 4.211 4.320 -0.018 0.000 0.206 66 K C 1.102 177.666 176.600 -0.060 0.000 1.050 66 K CA 1.773 58.024 56.287 -0.061 0.000 0.935 66 K CB -0.136 32.340 32.500 -0.040 0.000 0.715 66 K HN 0.424 nan 8.250 nan 0.000 0.439 67 D N -0.644 119.720 120.400 -0.060 0.000 2.379 67 D HA 0.089 4.718 4.640 -0.018 0.000 0.208 67 D C -0.147 176.108 176.300 -0.076 0.000 1.065 67 D CA 0.117 54.086 54.000 -0.053 0.000 0.848 67 D CB 0.493 41.273 40.800 -0.033 0.000 0.949 67 D HN -0.098 nan 8.370 nan 0.000 0.509 68 S N -1.445 114.185 115.700 -0.117 0.000 3.228 68 S HA -0.218 4.241 4.470 -0.018 0.000 0.282 68 S C 1.580 176.089 174.600 -0.151 0.000 1.286 68 S CA 0.986 59.079 58.200 -0.179 0.000 1.066 68 S CB -1.703 61.402 63.200 -0.157 0.000 1.277 68 S HN 0.326 nan 8.310 nan 0.000 0.661 69 T N 1.315 115.815 114.554 -0.090 0.000 2.595 69 T HA -0.077 4.263 4.350 -0.018 0.000 0.264 69 T C 1.094 175.775 174.700 -0.032 0.000 1.058 69 T CA 1.341 63.416 62.100 -0.041 0.000 1.166 69 T CB 0.022 68.882 68.868 -0.013 0.000 0.863 69 T HN 0.554 nan 8.240 nan 0.000 0.415 70 K N -1.188 119.185 120.400 -0.046 0.000 2.307 70 K HA 0.511 4.820 4.320 -0.018 0.000 0.239 70 K C -1.322 175.241 176.600 -0.060 0.000 1.083 70 K CA -0.892 55.430 56.287 0.058 0.000 0.913 70 K CB 1.081 33.636 32.500 0.092 0.000 1.322 70 K HN 0.109 nan 8.250 nan 0.000 0.514 71 W N 0.432 121.734 121.300 0.002 0.000 2.736 71 W HA 0.478 5.129 4.660 -0.016 0.000 0.355 71 W C -0.409 176.110 176.519 -0.000 0.000 1.102 71 W CA -0.564 56.784 57.345 0.005 0.000 1.164 71 W CB 1.109 30.575 29.460 0.010 0.000 1.422 71 W HN 0.348 nan 8.180 nan 0.000 0.572 72 R N 2.568 123.214 120.500 0.243 0.000 2.320 72 R HA 0.245 4.574 4.340 -0.018 0.000 0.319 72 R C -0.269 176.094 176.300 0.105 0.000 0.969 72 R CA -0.662 55.520 56.100 0.137 0.000 0.857 72 R CB 0.788 31.124 30.300 0.060 0.000 1.160 72 R HN 0.255 nan 8.270 nan 0.000 0.491 73 K N 6.570 127.025 120.400 0.091 0.000 2.363 73 K HA 0.109 4.419 4.320 -0.018 0.000 0.289 73 K C -0.875 175.693 176.600 -0.054 0.000 1.063 73 K CA 0.159 56.452 56.287 0.010 0.000 0.967 73 K CB 0.157 32.662 32.500 0.008 0.000 0.987 73 K HN 0.603 nan 8.250 nan 0.000 0.473 74 L N 3.095 124.138 121.223 -0.300 0.000 2.304 74 L HA 0.595 4.925 4.340 -0.018 0.000 0.268 74 L C -0.462 176.090 176.870 -0.530 0.000 1.010 74 L CA -1.338 53.232 54.840 -0.450 0.000 0.813 74 L CB 1.918 43.536 42.059 -0.735 0.000 1.315 74 L HN 0.173 nan 8.230 nan 0.000 0.445 75 V N -0.364 119.321 119.914 -0.382 0.000 2.668 75 V HA 0.142 4.252 4.120 -0.018 0.000 0.304 75 V C -0.885 175.097 176.094 -0.187 0.000 1.071 75 V CA -0.551 61.506 62.300 -0.405 0.000 0.894 75 V CB 1.823 33.169 31.823 -0.794 0.000 1.008 75 V HN 0.669 nan 8.190 nan 0.000 0.425 76 D N 3.513 123.940 120.400 0.045 0.000 2.671 76 D HA 0.134 4.764 4.640 -0.018 0.000 0.228 76 D C 0.506 176.845 176.300 0.066 0.000 1.102 76 D CA -0.158 53.967 54.000 0.208 0.000 1.044 76 D CB -0.177 40.801 40.800 0.297 0.000 1.113 76 D HN 0.370 nan 8.370 nan 0.000 0.480 77 F N 1.034 121.070 119.950 0.143 0.000 2.716 77 F HA 0.165 4.681 4.527 -0.019 0.000 0.301 77 F C 2.025 177.917 175.800 0.152 0.000 1.210 77 F CA -0.020 58.061 58.000 0.136 0.000 1.422 77 F CB -0.163 38.936 39.000 0.165 0.000 1.073 77 F HN 0.179 nan 8.300 nan 0.000 0.525 78 R N -0.019 120.651 120.500 0.283 0.000 2.083 78 R HA -0.172 4.157 4.340 -0.018 0.000 0.237 78 R C 2.026 178.439 176.300 0.189 0.000 1.137 78 R CA 1.443 57.670 56.100 0.212 0.000 0.951 78 R CB -0.181 30.223 30.300 0.174 0.000 0.851 78 R HN 0.192 nan 8.270 nan 0.000 0.434 79 E N 0.567 120.877 120.200 0.184 0.000 2.150 79 E HA -0.158 4.181 4.350 -0.018 0.000 0.193 79 E C 1.871 178.567 176.600 0.160 0.000 0.985 79 E CA 0.722 57.210 56.400 0.147 0.000 0.814 79 E CB -0.126 29.651 29.700 0.127 0.000 0.752 79 E HN 0.138 nan 8.360 nan 0.000 0.466 80 L N 1.683 123.052 121.223 0.242 0.000 2.217 80 L HA -0.043 4.286 4.340 -0.018 0.000 0.211 80 L C 1.328 178.349 176.870 0.250 0.000 1.107 80 L CA 1.344 56.322 54.840 0.230 0.000 0.783 80 L CB -0.449 41.795 42.059 0.307 0.000 0.919 80 L HN -0.027 nan 8.230 nan 0.000 0.442 81 N N -0.131 118.718 118.700 0.249 0.000 2.331 81 N HA -0.128 4.602 4.740 -0.018 0.000 0.180 81 N C 1.630 177.214 175.510 0.124 0.000 1.019 81 N CA 0.911 54.071 53.050 0.184 0.000 0.881 81 N CB -0.104 38.461 38.487 0.131 0.000 0.972 81 N HN 0.442 nan 8.380 nan 0.000 0.435 82 K N 0.865 121.330 120.400 0.109 0.000 2.097 82 K HA 0.006 4.315 4.320 -0.018 0.000 0.205 82 K C 1.914 178.550 176.600 0.060 0.000 1.050 82 K CA 0.974 57.305 56.287 0.074 0.000 0.938 82 K CB 0.067 32.607 32.500 0.067 0.000 0.718 82 K HN 0.182 nan 8.250 nan 0.000 0.442 83 R N -0.103 120.434 120.500 0.061 0.000 2.189 83 R HA 0.039 4.368 4.340 -0.018 0.000 0.203 83 R C 1.239 177.566 176.300 0.045 0.000 1.012 83 R CA 0.332 56.443 56.100 0.018 0.000 1.015 83 R CB 0.005 30.277 30.300 -0.047 0.000 0.938 83 R HN -0.005 nan 8.270 nan 0.000 0.472 84 T N 1.495 116.133 114.554 0.141 0.000 2.860 84 T HA 0.017 4.356 4.350 -0.018 0.000 0.299 84 T C 0.009 174.785 174.700 0.127 0.000 1.045 84 T CA -0.576 61.679 62.100 0.259 0.000 1.071 84 T CB 0.806 69.999 68.868 0.541 0.000 0.985 84 T HN 0.236 nan 8.240 nan 0.000 0.537 85 Q N 2.630 122.463 119.800 0.055 0.000 2.432 85 Q HA 0.205 4.534 4.340 -0.018 0.000 0.264 85 Q C -0.529 175.304 176.000 -0.278 0.000 1.035 85 Q CA -0.455 55.260 55.803 -0.145 0.000 0.908 85 Q CB 0.189 28.775 28.738 -0.254 0.000 1.280 85 Q HN 0.528 nan 8.270 nan 0.000 0.455 86 D N 0.858 121.120 120.400 -0.229 0.000 2.368 86 D HA 0.253 4.882 4.640 -0.018 0.000 0.240 86 D C -0.968 175.077 176.300 -0.424 0.000 1.169 86 D CA 0.418 54.331 54.000 -0.145 0.000 0.906 86 D CB 0.371 41.147 40.800 -0.041 0.000 1.187 86 D HN 0.349 nan 8.370 nan 0.000 0.435 87 F N -0.217 119.675 119.950 -0.096 0.000 2.631 87 F HA 0.405 4.921 4.527 -0.018 0.000 0.328 87 F C -0.488 175.329 175.800 0.028 0.000 1.067 87 F CA -1.250 56.711 58.000 -0.066 0.000 0.969 87 F CB 1.028 39.920 39.000 -0.180 0.000 1.332 87 F HN 0.258 nan 8.300 nan 0.000 0.490 88 W N 2.938 124.290 121.300 0.086 0.000 2.376 88 W HA 0.353 5.002 4.660 -0.018 0.000 0.312 88 W C -0.809 175.720 176.519 0.016 0.000 1.060 88 W CA -0.653 56.707 57.345 0.026 0.000 1.221 88 W CB 1.223 30.682 29.460 -0.001 0.000 1.281 88 W HN 0.485 nan 8.180 nan 0.000 0.456 89 E N 3.260 123.066 120.200 -0.657 0.000 2.384 89 E HA -0.016 4.324 4.350 -0.018 0.000 0.266 89 E C 1.039 177.434 176.600 -0.341 0.000 1.012 89 E CA 0.099 56.234 56.400 -0.440 0.000 0.901 89 E CB 1.924 31.360 29.700 -0.440 0.000 0.967 89 E HN 0.504 nan 8.360 nan 0.000 0.435 90 V N -0.008 119.823 119.914 -0.138 0.000 2.795 90 V HA 0.024 4.133 4.120 -0.018 0.000 0.243 90 V C 0.890 176.951 176.094 -0.055 0.000 1.069 90 V CA 0.230 62.507 62.300 -0.038 0.000 1.089 90 V CB -0.106 31.716 31.823 -0.001 0.000 0.756 90 V HN 0.331 nan 8.190 nan 0.000 0.471 91 Q N 1.260 121.005 119.800 -0.091 0.000 2.256 91 Q HA 0.219 4.549 4.340 -0.018 0.000 0.281 91 Q C 0.743 176.711 176.000 -0.053 0.000 1.162 91 Q CA 0.567 56.329 55.803 -0.068 0.000 0.943 91 Q CB 1.001 29.672 28.738 -0.112 0.000 1.195 91 Q HN 0.668 nan 8.270 nan 0.000 0.403 92 L N 0.699 121.917 121.223 -0.008 0.000 2.477 92 L HA 0.265 4.595 4.340 -0.018 0.000 0.220 92 L C 1.148 178.026 176.870 0.013 0.000 1.106 92 L CA 0.398 55.236 54.840 -0.004 0.000 0.851 92 L CB 0.252 42.325 42.059 0.023 0.000 0.994 92 L HN 0.609 nan 8.230 nan 0.000 0.462 93 G N -0.156 108.671 108.800 0.045 0.000 2.561 93 G HA2 0.559 4.508 3.960 -0.018 0.000 0.310 93 G HA3 0.559 4.508 3.960 -0.018 0.000 0.310 93 G C -1.783 173.187 174.900 0.118 0.000 1.292 93 G CA -0.552 44.583 45.100 0.059 0.000 0.811 93 G HN -0.115 nan 8.290 nan 0.000 0.482 94 I N 1.519 122.132 120.570 0.071 0.000 2.498 94 I HA 0.373 4.532 4.170 -0.018 0.000 0.290 94 I C -2.169 173.920 176.117 -0.046 0.000 1.032 94 I CA -1.771 59.537 61.300 0.013 0.000 1.073 94 I CB 2.461 40.431 38.000 -0.051 0.000 1.251 94 I HN 0.217 nan 8.210 nan 0.000 0.426 95 P HA 0.126 nan 4.420 nan 0.000 0.269 95 P C -1.019 176.152 177.300 -0.216 0.000 1.215 95 P CA 0.039 63.118 63.100 -0.033 0.000 0.780 95 P CB 0.393 32.159 31.700 0.110 0.000 0.898 96 H N 2.807 121.707 119.070 -0.285 0.000 2.667 96 H HA 0.186 4.731 4.556 -0.018 0.000 0.353 96 H C -1.924 173.054 175.328 -0.584 0.000 1.072 96 H CA -2.165 53.588 56.048 -0.491 0.000 1.214 96 H CB 2.317 31.812 29.762 -0.443 0.000 1.600 96 H HN 0.210 nan 8.280 nan 0.000 0.527 97 P HA -0.170 nan 4.420 nan 0.000 0.216 97 P C 1.047 177.943 177.300 -0.673 0.000 1.150 97 P CA 1.662 64.206 63.100 -0.927 0.000 0.843 97 P CB 0.068 30.737 31.700 -1.719 0.000 0.787 98 A N -0.019 122.539 122.820 -0.437 0.000 2.125 98 A HA 0.005 4.314 4.320 -0.018 0.000 0.219 98 A C 2.249 179.998 177.584 0.275 0.000 1.156 98 A CA 1.593 53.621 52.037 -0.014 0.000 0.671 98 A CB -1.496 17.558 19.000 0.091 0.000 0.794 98 A HN 0.372 nan 8.150 nan 0.000 0.459 99 G N -1.113 107.708 108.800 0.035 0.000 3.434 99 G HA2 0.449 4.399 3.960 -0.018 0.000 0.258 99 G HA3 0.449 4.399 3.960 -0.018 0.000 0.258 99 G C 0.176 175.180 174.900 0.173 0.000 1.128 99 G CA -0.349 44.789 45.100 0.063 0.000 0.792 99 G HN 0.334 nan 8.290 nan 0.000 0.539 100 L N 0.685 122.006 121.223 0.163 0.000 2.334 100 L HA 0.445 4.774 4.340 -0.018 0.000 0.277 100 L C 0.181 177.195 176.870 0.240 0.000 1.075 100 L CA -0.605 54.286 54.840 0.085 0.000 0.804 100 L CB 1.691 43.692 42.059 -0.097 0.000 1.174 100 L HN -0.014 nan 8.230 nan 0.000 0.438 101 K N 2.406 122.872 120.400 0.110 0.000 2.123 101 K HA 0.337 4.647 4.320 -0.018 0.000 0.248 101 K C -0.628 175.891 176.600 -0.136 0.000 0.969 101 K CA -1.017 55.316 56.287 0.076 0.000 0.882 101 K CB 1.188 33.751 32.500 0.105 0.000 1.080 101 K HN 0.348 nan 8.250 nan 0.000 0.441 102 K N 2.162 122.486 120.400 -0.127 0.000 2.270 102 K HA 0.264 4.573 4.320 -0.018 0.000 0.276 102 K C -0.552 175.985 176.600 -0.105 0.000 1.023 102 K CA -0.262 55.910 56.287 -0.192 0.000 0.955 102 K CB 0.706 33.158 32.500 -0.079 0.000 0.975 102 K HN 0.334 nan 8.250 nan 0.000 0.471 103 K N 2.361 122.691 120.400 -0.116 0.000 2.498 103 K HA 0.155 4.465 4.320 -0.018 0.000 0.254 103 K C 0.374 176.920 176.600 -0.091 0.000 0.933 103 K CA -0.915 55.323 56.287 -0.083 0.000 0.806 103 K CB 2.133 34.582 32.500 -0.086 0.000 1.301 103 K HN 0.425 nan 8.250 nan 0.000 0.432 104 K N 1.096 121.452 120.400 -0.073 0.000 2.015 104 K HA -0.100 4.210 4.320 -0.018 0.000 0.216 104 K C 0.688 177.214 176.600 -0.124 0.000 1.052 104 K CA 1.664 57.908 56.287 -0.072 0.000 0.937 104 K CB -0.049 32.420 32.500 -0.051 0.000 0.719 104 K HN 0.453 nan 8.250 nan 0.000 0.446 105 S N -1.357 114.203 115.700 -0.234 0.000 2.568 105 S HA 0.705 5.164 4.470 -0.018 0.000 0.293 105 S C -1.626 172.583 174.600 -0.651 0.000 1.089 105 S CA -0.845 57.087 58.200 -0.447 0.000 0.945 105 S CB 1.471 64.295 63.200 -0.627 0.000 1.077 105 S HN -0.022 nan 8.310 nan 0.000 0.485 106 V N 2.410 121.986 119.914 -0.563 0.000 3.012 106 V HA 0.791 4.900 4.120 -0.018 0.000 0.307 106 V C -0.491 175.381 176.094 -0.370 0.000 1.166 106 V CA -0.682 61.300 62.300 -0.530 0.000 0.974 106 V CB 2.148 33.610 31.823 -0.602 0.000 1.040 106 V HN 1.075 nan 8.190 nan 0.000 0.428 107 T N -0.172 114.139 114.554 -0.406 0.000 2.821 107 T HA 0.806 5.146 4.350 -0.018 0.000 0.306 107 T C -1.145 173.335 174.700 -0.367 0.000 1.313 107 T CA -0.594 61.376 62.100 -0.217 0.000 1.012 107 T CB 1.843 70.765 68.868 0.091 0.000 1.298 107 T HN 1.760 nan 8.240 nan 0.000 0.502 108 V N 0.697 120.553 119.914 -0.097 0.000 2.610 108 V HA 0.762 4.872 4.120 -0.018 0.000 0.298 108 V C -1.568 174.613 176.094 0.146 0.000 1.067 108 V CA -0.831 61.484 62.300 0.026 0.000 0.894 108 V CB 0.581 32.478 31.823 0.122 0.000 1.015 108 V HN 0.936 nan 8.190 nan 0.000 0.432 109 L N 3.828 125.121 121.223 0.116 0.000 2.687 109 L HA 0.907 5.236 4.340 -0.018 0.000 0.252 109 L C -0.020 176.929 176.870 0.132 0.000 1.115 109 L CA -0.171 54.733 54.840 0.105 0.000 0.893 109 L CB 0.826 42.925 42.059 0.066 0.000 1.670 109 L HN 0.971 nan 8.230 nan 0.000 0.531 110 D N -1.222 119.239 120.400 0.102 0.000 2.746 110 D HA 0.209 4.839 4.640 -0.018 0.000 0.211 110 D C -1.664 174.686 176.300 0.083 0.000 1.242 110 D CA -0.336 53.727 54.000 0.104 0.000 0.790 110 D CB 1.474 42.330 40.800 0.093 0.000 1.744 110 D HN 0.156 nan 8.370 nan 0.000 0.520 111 V N 2.347 122.320 119.914 0.097 0.000 2.530 111 V HA 0.615 4.724 4.120 -0.018 0.000 0.282 111 V C 1.510 177.643 176.094 0.064 0.000 1.048 111 V CA 0.057 62.417 62.300 0.101 0.000 0.997 111 V CB 1.178 33.104 31.823 0.172 0.000 0.987 111 V HN 0.624 nan 8.190 nan 0.000 0.477 112 G N 2.328 111.167 108.800 0.065 0.000 2.403 112 G HA2 0.408 4.357 3.960 -0.018 0.000 0.259 112 G HA3 0.408 4.357 3.960 -0.018 0.000 0.259 112 G C -0.168 174.778 174.900 0.077 0.000 1.244 112 G CA -0.244 44.889 45.100 0.055 0.000 0.849 112 G HN 0.865 nan 8.290 nan 0.000 0.532 113 D N 0.152 120.597 120.400 0.074 0.000 2.737 113 D HA -0.185 4.445 4.640 -0.018 0.000 0.238 113 D C 1.420 177.786 176.300 0.110 0.000 1.157 113 D CA 1.012 55.116 54.000 0.173 0.000 0.694 113 D CB -1.075 39.889 40.800 0.273 0.000 1.021 113 D HN 0.637 nan 8.370 nan 0.000 0.420 114 A N -0.137 122.623 122.820 -0.100 0.000 1.872 114 A HA -0.172 4.138 4.320 -0.018 0.000 0.214 114 A C 1.798 179.381 177.584 -0.002 0.000 1.187 114 A CA 0.865 52.844 52.037 -0.097 0.000 0.614 114 A CB -0.347 18.363 19.000 -0.484 0.000 0.826 114 A HN 0.392 nan 8.150 nan 0.000 0.442 115 Y N -0.717 119.296 120.300 -0.479 0.000 2.274 115 Y HA -0.115 4.424 4.550 -0.018 0.000 0.290 115 Y C 1.152 176.910 175.900 -0.237 0.000 1.145 115 Y CA 0.190 58.035 58.100 -0.425 0.000 1.203 115 Y CB -0.949 37.102 38.460 -0.683 0.000 0.984 115 Y HN 0.338 nan 8.280 nan 0.000 0.533 116 F N -0.073 120.010 119.950 0.222 0.000 2.811 116 F HA 0.145 4.662 4.527 -0.017 0.000 0.292 116 F C 1.206 177.094 175.800 0.147 0.000 1.240 116 F CA 0.231 58.332 58.000 0.168 0.000 1.422 116 F CB -0.658 38.409 39.000 0.112 0.000 1.045 116 F HN 0.002 nan 8.300 nan 0.000 0.512 117 S N -2.292 113.579 115.700 0.286 0.000 2.998 117 S HA 0.344 4.804 4.470 -0.018 0.000 0.256 117 S C -0.521 174.207 174.600 0.213 0.000 0.970 117 S CA -0.326 58.016 58.200 0.236 0.000 1.238 117 S CB -0.455 62.881 63.200 0.228 0.000 1.170 117 S HN -0.127 nan 8.310 nan 0.000 0.663 118 V N 2.683 122.724 119.914 0.212 0.000 2.487 118 V HA 0.567 4.676 4.120 -0.018 0.000 0.298 118 V C -2.889 173.282 176.094 0.128 0.000 1.028 118 V CA -2.173 60.222 62.300 0.158 0.000 0.860 118 V CB 1.689 33.606 31.823 0.157 0.000 0.991 118 V HN 0.100 nan 8.190 nan 0.000 0.427 119 P HA 0.172 nan 4.420 nan 0.000 0.271 119 P C -0.582 176.764 177.300 0.076 0.000 1.226 119 P CA -0.199 62.959 63.100 0.096 0.000 0.765 119 P CB 0.576 32.328 31.700 0.087 0.000 0.835 120 L N 3.507 124.772 121.223 0.071 0.000 2.371 120 L HA 0.328 4.657 4.340 -0.018 0.000 0.272 120 L C 0.150 177.048 176.870 0.047 0.000 1.124 120 L CA -0.384 54.474 54.840 0.030 0.000 0.816 120 L CB 0.039 42.092 42.059 -0.010 0.000 1.129 120 L HN 0.232 nan 8.230 nan 0.000 0.448 121 D N 2.723 123.151 120.400 0.046 0.000 2.583 121 D HA -0.110 4.519 4.640 -0.018 0.000 0.232 121 D C 1.073 177.431 176.300 0.097 0.000 1.128 121 D CA 0.968 55.014 54.000 0.078 0.000 0.859 121 D CB 0.727 41.584 40.800 0.095 0.000 1.169 121 D HN 0.790 nan 8.370 nan 0.000 0.481 122 E N 2.133 122.381 120.200 0.080 0.000 2.021 122 E HA -0.263 4.077 4.350 -0.018 0.000 0.200 122 E C 1.006 177.639 176.600 0.055 0.000 1.015 122 E CA 1.500 57.938 56.400 0.063 0.000 0.824 122 E CB 0.109 29.838 29.700 0.049 0.000 0.762 122 E HN 0.573 nan 8.360 nan 0.000 0.454 123 D N -0.531 119.910 120.400 0.068 0.000 2.228 123 D HA -0.181 4.449 4.640 -0.018 0.000 0.203 123 D C 1.522 177.819 176.300 -0.004 0.000 0.988 123 D CA 0.790 54.813 54.000 0.039 0.000 0.864 123 D CB -0.198 40.652 40.800 0.084 0.000 0.928 123 D HN 0.214 nan 8.370 nan 0.000 0.469 124 F N 1.118 121.029 119.950 -0.065 0.000 2.569 124 F HA 0.062 4.579 4.527 -0.017 0.000 0.295 124 F C 2.165 177.841 175.800 -0.207 0.000 1.115 124 F CA 0.290 58.247 58.000 -0.072 0.000 1.450 124 F CB 0.215 39.213 39.000 -0.004 0.000 1.107 124 F HN -0.223 nan 8.300 nan 0.000 0.563 125 R N 0.648 121.148 120.500 -0.001 0.000 2.119 125 R HA -0.231 4.098 4.340 -0.018 0.000 0.246 125 R C 2.030 178.273 176.300 -0.096 0.000 1.146 125 R CA 1.912 58.007 56.100 -0.008 0.000 0.962 125 R CB -0.557 29.769 30.300 0.043 0.000 0.863 125 R HN 0.311 nan 8.270 nan 0.000 0.442 126 K N 0.064 120.305 120.400 -0.265 0.000 2.059 126 K HA -0.216 4.094 4.320 -0.018 0.000 0.212 126 K C 1.914 178.398 176.600 -0.194 0.000 1.050 126 K CA 1.936 58.080 56.287 -0.239 0.000 0.927 126 K CB -0.405 31.861 32.500 -0.390 0.000 0.714 126 K HN 0.262 nan 8.250 nan 0.000 0.447 127 Y N 1.065 121.194 120.300 -0.286 0.000 2.574 127 Y HA -0.102 4.438 4.550 -0.017 0.000 0.294 127 Y C 2.243 178.081 175.900 -0.103 0.000 1.142 127 Y CA 1.106 58.951 58.100 -0.425 0.000 1.314 127 Y CB -1.013 36.965 38.460 -0.803 0.000 0.991 127 Y HN 0.172 nan 8.280 nan 0.000 0.555 128 T N -2.298 112.321 114.554 0.109 0.000 3.278 128 T HA 0.578 4.917 4.350 -0.018 0.000 0.251 128 T C 0.675 175.705 174.700 0.550 0.000 1.039 128 T CA -0.069 62.233 62.100 0.337 0.000 0.935 128 T CB -0.665 68.322 68.868 0.199 0.000 1.034 128 T HN 0.204 nan 8.240 nan 0.000 0.575 129 A N 1.780 124.860 122.820 0.433 0.000 2.425 129 A HA 0.642 4.951 4.320 -0.018 0.000 0.249 129 A C -0.123 177.768 177.584 0.512 0.000 1.084 129 A CA -0.672 51.633 52.037 0.445 0.000 0.781 129 A CB -0.116 19.051 19.000 0.277 0.000 1.019 129 A HN 0.722 nan 8.150 nan 0.000 0.490 130 F N -0.999 119.054 119.950 0.172 0.000 2.692 130 F HA 0.850 5.369 4.527 -0.013 0.000 0.320 130 F C -0.458 175.396 175.800 0.090 0.000 1.123 130 F CA -1.110 56.949 58.000 0.099 0.000 0.961 130 F CB 1.084 40.135 39.000 0.085 0.000 1.383 130 F HN 0.356 nan 8.300 nan 0.000 0.483 131 T N 2.480 117.071 114.554 0.062 0.000 2.886 131 T HA 0.671 5.011 4.350 -0.018 0.000 0.292 131 T C -0.753 173.967 174.700 0.034 0.000 1.012 131 T CA -0.517 61.544 62.100 -0.066 0.000 0.982 131 T CB 1.490 70.329 68.868 -0.047 0.000 1.018 131 T HN 0.783 nan 8.240 nan 0.000 0.451 132 I N 1.734 122.308 120.570 0.005 0.000 2.362 132 I HA 0.647 4.807 4.170 -0.018 0.000 0.289 132 I C -2.618 173.506 176.117 0.012 0.000 0.994 132 I CA -2.671 58.665 61.300 0.061 0.000 1.158 132 I CB 1.769 39.843 38.000 0.122 0.000 1.315 132 I HN 0.308 nan 8.210 nan 0.000 0.451 133 P HA 0.233 nan 4.420 nan 0.000 0.279 133 P C -0.152 177.147 177.300 -0.001 0.000 1.282 133 P CA -0.293 62.809 63.100 0.003 0.000 0.788 133 P CB 0.851 32.562 31.700 0.017 0.000 1.139 134 S N -0.672 115.025 115.700 -0.006 0.000 2.646 134 S HA 0.213 4.672 4.470 -0.018 0.000 0.273 134 S C 1.731 176.330 174.600 -0.002 0.000 1.168 134 S CA -0.668 57.527 58.200 -0.008 0.000 1.013 134 S CB -0.378 62.815 63.200 -0.012 0.000 1.098 134 S HN 0.258 nan 8.310 nan 0.000 0.544 135 I N 2.230 122.797 120.570 -0.005 0.000 2.099 135 I HA -0.171 3.988 4.170 -0.018 0.000 0.239 135 I C 1.177 177.296 176.117 0.002 0.000 1.066 135 I CA 1.986 63.284 61.300 -0.004 0.000 1.324 135 I CB -1.907 36.090 38.000 -0.005 0.000 1.037 135 I HN 0.871 nan 8.210 nan 0.000 0.401 136 N N -0.254 118.448 118.700 0.003 0.000 2.416 136 N HA 0.086 4.815 4.740 -0.018 0.000 0.267 136 N C -0.492 175.023 175.510 0.008 0.000 1.294 136 N CA -0.319 52.735 53.050 0.007 0.000 0.891 136 N CB -0.935 37.556 38.487 0.005 0.000 1.238 136 N HN 0.268 nan 8.380 nan 0.000 0.508 137 N N 1.049 119.753 118.700 0.008 0.000 2.688 137 N HA -0.195 4.535 4.740 -0.018 0.000 0.258 137 N C -0.095 175.416 175.510 0.002 0.000 1.016 137 N CA 0.760 53.814 53.050 0.006 0.000 0.747 137 N CB -0.225 38.272 38.487 0.015 0.000 0.895 137 N HN 0.670 nan 8.380 nan 0.000 0.543 138 E N -0.881 119.317 120.200 -0.003 0.000 2.572 138 E HA 0.079 4.418 4.350 -0.018 0.000 0.220 138 E C -0.416 176.178 176.600 -0.011 0.000 0.945 138 E CA 0.423 56.820 56.400 -0.005 0.000 1.070 138 E CB 0.734 30.431 29.700 -0.005 0.000 1.090 138 E HN 0.199 nan 8.360 nan 0.000 0.506 139 T N 2.803 117.348 114.554 -0.014 0.000 2.921 139 T HA 0.466 4.806 4.350 -0.018 0.000 0.297 139 T C -2.817 171.866 174.700 -0.028 0.000 1.013 139 T CA -1.236 60.851 62.100 -0.021 0.000 0.990 139 T CB 2.045 70.899 68.868 -0.023 0.000 1.023 139 T HN -0.126 nan 8.240 nan 0.000 0.447 140 P HA 0.197 nan 4.420 nan 0.000 0.263 140 P C 0.478 177.744 177.300 -0.057 0.000 1.175 140 P CA 0.216 63.290 63.100 -0.044 0.000 0.761 140 P CB 0.370 32.041 31.700 -0.048 0.000 0.794 141 G N 2.313 111.075 108.800 -0.062 0.000 2.535 141 G HA2 0.548 4.497 3.960 -0.018 0.000 0.282 141 G HA3 0.548 4.497 3.960 -0.018 0.000 0.282 141 G C -0.376 174.443 174.900 -0.135 0.000 1.350 141 G CA -0.812 44.240 45.100 -0.080 0.000 1.039 141 G HN 0.577 nan 8.290 nan 0.000 0.509 142 I N -1.277 119.180 120.570 -0.189 0.000 2.378 142 I HA 0.513 4.672 4.170 -0.018 0.000 0.291 142 I C -0.159 175.680 176.117 -0.464 0.000 0.992 142 I CA -1.121 59.970 61.300 -0.348 0.000 1.154 142 I CB 1.779 39.498 38.000 -0.469 0.000 1.315 142 I HN 0.102 nan 8.210 nan 0.000 0.448 143 R N 4.826 125.063 120.500 -0.438 0.000 2.340 143 R HA 0.476 4.806 4.340 -0.018 0.000 0.300 143 R C -1.429 174.546 176.300 -0.542 0.000 1.069 143 R CA -0.356 55.508 56.100 -0.394 0.000 0.984 143 R CB 0.783 30.947 30.300 -0.228 0.000 1.003 143 R HN 0.607 nan 8.270 nan 0.000 0.459 144 Y N 0.050 120.011 120.300 -0.565 0.000 2.609 144 Y HA 0.250 4.793 4.550 -0.013 0.000 0.342 144 Y C 0.023 175.804 175.900 -0.197 0.000 1.058 144 Y CA -0.912 56.871 58.100 -0.528 0.000 1.055 144 Y CB 2.163 40.056 38.460 -0.944 0.000 1.292 144 Y HN 0.473 nan 8.280 nan 0.000 0.476 145 Q N 0.225 120.200 119.800 0.292 0.000 2.379 145 Q HA 0.523 4.853 4.340 -0.018 0.000 0.278 145 Q C -2.108 174.116 176.000 0.375 0.000 1.068 145 Q CA -1.098 54.954 55.803 0.414 0.000 0.816 145 Q CB 2.158 31.037 28.738 0.235 0.000 1.387 145 Q HN 0.612 nan 8.270 nan 0.000 0.413 146 Y N 1.557 122.025 120.300 0.280 0.000 2.346 146 Y HA 0.201 4.741 4.550 -0.017 0.000 0.330 146 Y C 0.837 176.804 175.900 0.112 0.000 1.178 146 Y CA 0.152 58.361 58.100 0.182 0.000 1.331 146 Y CB 0.952 39.491 38.460 0.132 0.000 1.253 146 Y HN 0.726 nan 8.280 nan 0.000 0.529 147 N N 1.169 120.003 118.700 0.224 0.000 2.171 147 N HA 0.106 4.836 4.740 -0.018 0.000 0.212 147 N C -0.777 174.834 175.510 0.169 0.000 1.184 147 N CA 0.321 53.463 53.050 0.154 0.000 0.888 147 N CB 1.519 40.068 38.487 0.103 0.000 1.038 147 N HN 0.355 nan 8.380 nan 0.000 0.517 148 V N 0.656 120.725 119.914 0.258 0.000 3.167 148 V HA 0.383 4.492 4.120 -0.018 0.000 0.310 148 V C -1.069 175.173 176.094 0.245 0.000 1.207 148 V CA -0.880 61.572 62.300 0.253 0.000 1.059 148 V CB 2.369 34.385 31.823 0.321 0.000 1.079 148 V HN -0.180 nan 8.190 nan 0.000 0.446 149 L N 6.096 127.386 121.223 0.112 0.000 2.597 149 L HA 0.294 4.623 4.340 -0.018 0.000 0.271 149 L C -2.014 174.806 176.870 -0.084 0.000 1.157 149 L CA -0.744 54.056 54.840 -0.065 0.000 0.928 149 L CB -0.065 41.859 42.059 -0.225 0.000 1.216 149 L HN 0.516 nan 8.230 nan 0.000 0.481 150 P HA 0.100 nan 4.420 nan 0.000 0.276 150 P C -1.183 176.072 177.300 -0.075 0.000 1.252 150 P CA -0.694 62.183 63.100 -0.371 0.000 0.802 150 P CB 0.747 31.906 31.700 -0.902 0.000 1.035 151 Q N 0.217 120.034 119.800 0.027 0.000 2.390 151 Q HA 0.514 4.843 4.340 -0.018 0.000 0.249 151 Q C 0.659 176.728 176.000 0.115 0.000 0.996 151 Q CA -0.155 55.719 55.803 0.118 0.000 0.899 151 Q CB 0.751 29.528 28.738 0.066 0.000 1.216 151 Q HN 0.874 nan 8.270 nan 0.000 0.465 152 G N 2.219 111.129 108.800 0.184 0.000 2.559 152 G HA2 -0.165 3.784 3.960 -0.018 0.000 0.202 152 G HA3 -0.165 3.784 3.960 -0.018 0.000 0.202 152 G C -1.020 174.098 174.900 0.363 0.000 0.992 152 G CA -0.916 44.330 45.100 0.243 0.000 0.764 152 G HN 0.538 nan 8.290 nan 0.000 0.525 153 W N 3.816 125.127 121.300 0.019 0.000 2.351 153 W HA 0.593 5.244 4.660 -0.015 0.000 0.311 153 W C 1.519 177.914 176.519 -0.207 0.000 1.168 153 W CA -0.847 56.401 57.345 -0.162 0.000 1.200 153 W CB 1.077 30.300 29.460 -0.395 0.000 1.221 153 W HN 0.155 nan 8.180 nan 0.000 0.519 154 K N 2.801 122.906 120.400 -0.492 0.000 2.360 154 K HA -0.042 4.267 4.320 -0.018 0.000 0.201 154 K C 1.479 177.442 176.600 -1.062 0.000 1.046 154 K CA 1.510 57.444 56.287 -0.588 0.000 0.945 154 K CB -0.241 32.017 32.500 -0.403 0.000 0.750 154 K HN 0.616 nan 8.250 nan 0.000 0.464 155 G N 0.573 108.244 108.800 -1.882 0.000 2.683 155 G HA2 -0.077 3.872 3.960 -0.018 0.000 0.213 155 G HA3 -0.077 3.872 3.960 -0.018 0.000 0.213 155 G C 1.174 175.367 174.900 -1.179 0.000 1.142 155 G CA 0.037 43.735 45.100 -2.336 0.000 0.793 155 G HN 0.250 nan 8.290 nan 0.000 0.534 156 S N 1.868 117.160 115.700 -0.681 0.000 2.380 156 S HA -0.086 4.374 4.470 -0.018 0.000 0.217 156 S C 0.341 174.642 174.600 -0.498 0.000 1.036 156 S CA 1.630 59.509 58.200 -0.534 0.000 1.050 156 S CB -0.892 61.929 63.200 -0.632 0.000 1.016 156 S HN 0.329 nan 8.310 nan 0.000 0.419 157 P HA -0.235 nan 4.420 nan 0.000 0.219 157 P C 1.251 178.474 177.300 -0.128 0.000 1.158 157 P CA 2.107 65.153 63.100 -0.090 0.000 0.895 157 P CB -0.217 31.431 31.700 -0.087 0.000 0.792 158 A N -0.034 122.626 122.820 -0.267 0.000 1.855 158 A HA -0.144 4.165 4.320 -0.018 0.000 0.215 158 A C 2.381 179.868 177.584 -0.162 0.000 1.191 158 A CA 1.655 53.559 52.037 -0.222 0.000 0.613 158 A CB -1.319 17.501 19.000 -0.300 0.000 0.829 158 A HN 0.042 nan 8.150 nan 0.000 0.442 159 I N -1.262 119.177 120.570 -0.217 0.000 2.163 159 I HA -0.222 3.938 4.170 -0.018 0.000 0.243 159 I C 2.347 178.415 176.117 -0.081 0.000 1.085 159 I CA 1.424 62.651 61.300 -0.122 0.000 1.347 159 I CB -1.570 36.368 38.000 -0.104 0.000 1.044 159 I HN 0.438 nan 8.210 nan 0.000 0.408 160 F N 2.092 121.930 119.950 -0.188 0.000 2.010 160 F HA -0.296 4.220 4.527 -0.018 0.000 0.296 160 F C 2.791 178.551 175.800 -0.066 0.000 1.146 160 F CA 1.999 59.938 58.000 -0.101 0.000 1.181 160 F CB -0.595 38.394 39.000 -0.019 0.000 0.965 160 F HN 0.105 nan 8.300 nan 0.000 0.480 161 Q N -0.434 119.434 119.800 0.113 0.000 2.118 161 Q HA -0.315 4.015 4.340 -0.018 0.000 0.211 161 Q C 2.412 178.321 176.000 -0.152 0.000 0.998 161 Q CA 2.305 58.098 55.803 -0.016 0.000 0.872 161 Q CB -0.790 27.944 28.738 -0.008 0.000 0.925 161 Q HN 0.505 nan 8.270 nan 0.000 0.414 162 S N -0.137 115.485 115.700 -0.130 0.000 2.368 162 S HA -0.135 4.324 4.470 -0.018 0.000 0.224 162 S C 2.027 176.522 174.600 -0.174 0.000 1.029 162 S CA 1.461 59.590 58.200 -0.119 0.000 0.988 162 S CB -0.104 63.052 63.200 -0.073 0.000 0.838 162 S HN 0.340 nan 8.310 nan 0.000 0.462 163 S N 1.206 116.762 115.700 -0.240 0.000 2.402 163 S HA -0.038 4.421 4.470 -0.018 0.000 0.229 163 S C 1.771 176.151 174.600 -0.366 0.000 1.021 163 S CA 1.403 59.438 58.200 -0.276 0.000 0.974 163 S CB -0.424 62.616 63.200 -0.266 0.000 0.800 163 S HN 0.591 nan 8.310 nan 0.000 0.484 164 M N 2.704 122.014 119.600 -0.483 0.000 2.086 164 M HA -0.124 4.345 4.480 -0.018 0.000 0.261 164 M C 2.252 178.392 176.300 -0.268 0.000 1.067 164 M CA 2.208 57.244 55.300 -0.440 0.000 1.116 164 M CB -1.364 30.942 32.600 -0.489 0.000 1.348 164 M HN 0.404 nan 8.290 nan 0.000 0.407 165 T N -2.315 112.121 114.554 -0.197 0.000 2.881 165 T HA -0.124 4.216 4.350 -0.018 0.000 0.270 165 T C 1.865 176.479 174.700 -0.143 0.000 1.068 165 T CA 1.532 63.556 62.100 -0.127 0.000 1.131 165 T CB -0.503 68.315 68.868 -0.083 0.000 0.871 165 T HN 0.512 nan 8.240 nan 0.000 0.479 166 K N 0.388 120.672 120.400 -0.194 0.000 2.155 166 K HA 0.219 4.528 4.320 -0.018 0.000 0.203 166 K C 2.149 178.560 176.600 -0.315 0.000 1.052 166 K CA 1.014 57.175 56.287 -0.210 0.000 0.948 166 K CB -0.208 32.168 32.500 -0.207 0.000 0.728 166 K HN 0.407 nan 8.250 nan 0.000 0.448 167 I N 0.902 121.215 120.570 -0.428 0.000 2.439 167 I HA -0.209 3.950 4.170 -0.018 0.000 0.251 167 I C 1.734 177.713 176.117 -0.230 0.000 1.139 167 I CA 0.988 61.910 61.300 -0.630 0.000 1.438 167 I CB 0.040 37.611 38.000 -0.716 0.000 1.085 167 I HN 0.105 nan 8.210 nan 0.000 0.427 168 L N 0.039 121.191 121.223 -0.119 0.000 2.509 168 L HA -0.021 4.308 4.340 -0.018 0.000 0.222 168 L C 2.296 179.214 176.870 0.080 0.000 1.123 168 L CA 0.379 55.242 54.840 0.039 0.000 0.856 168 L CB -0.391 41.672 42.059 0.008 0.000 0.985 168 L HN 0.269 nan 8.230 nan 0.000 0.456 169 E N 1.300 121.503 120.200 0.005 0.000 2.085 169 E HA -0.205 4.134 4.350 -0.018 0.000 0.194 169 E C -0.571 176.054 176.600 0.041 0.000 0.994 169 E CA 1.323 57.731 56.400 0.013 0.000 0.801 169 E CB -0.362 29.323 29.700 -0.026 0.000 0.743 169 E HN 0.306 nan 8.360 nan 0.000 0.453 170 P HA -0.126 nan 4.420 nan 0.000 0.214 170 P C 1.066 178.382 177.300 0.026 0.000 1.162 170 P CA 1.014 64.147 63.100 0.054 0.000 0.879 170 P CB -0.184 31.582 31.700 0.109 0.000 0.786 171 F N 0.919 120.800 119.950 -0.116 0.000 2.216 171 F HA -0.140 4.377 4.527 -0.018 0.000 0.300 171 F C 2.049 177.809 175.800 -0.068 0.000 1.085 171 F CA 1.438 59.347 58.000 -0.151 0.000 1.326 171 F CB -0.119 38.787 39.000 -0.157 0.000 1.027 171 F HN -0.245 nan 8.300 nan 0.000 0.497 172 K N 0.391 120.896 120.400 0.176 0.000 2.366 172 K HA -0.140 4.169 4.320 -0.018 0.000 0.198 172 K C 2.121 178.706 176.600 -0.025 0.000 1.044 172 K CA 0.826 57.170 56.287 0.095 0.000 0.973 172 K CB -0.026 32.542 32.500 0.113 0.000 0.767 172 K HN 0.277 nan 8.250 nan 0.000 0.475 173 K N 0.288 120.660 120.400 -0.046 0.000 2.128 173 K HA -0.046 4.264 4.320 -0.018 0.000 0.202 173 K C 1.731 178.272 176.600 -0.097 0.000 1.050 173 K CA 0.799 57.052 56.287 -0.055 0.000 0.966 173 K CB 0.218 32.698 32.500 -0.034 0.000 0.759 173 K HN 0.105 nan 8.250 nan 0.000 0.454 174 Q N 0.115 119.825 119.800 -0.151 0.000 2.369 174 Q HA 0.016 4.346 4.340 -0.018 0.000 0.206 174 Q C -0.232 175.619 176.000 -0.248 0.000 0.963 174 Q CA 0.573 56.265 55.803 -0.186 0.000 0.894 174 Q CB 0.356 28.971 28.738 -0.205 0.000 0.965 174 Q HN 0.201 nan 8.270 nan 0.000 0.475 175 N N 0.454 118.968 118.700 -0.309 0.000 2.757 175 N HA 0.115 4.845 4.740 -0.018 0.000 0.296 175 N C -2.216 173.205 175.510 -0.147 0.000 1.874 175 N CA -0.976 51.897 53.050 -0.296 0.000 0.885 175 N CB 1.062 39.221 38.487 -0.546 0.000 1.242 175 N HN 0.117 nan 8.380 nan 0.000 0.488 176 P HA -0.052 nan 4.420 nan 0.000 0.225 176 P C 0.127 177.412 177.300 -0.025 0.000 1.148 176 P CA 0.975 64.047 63.100 -0.047 0.000 0.779 176 P CB 0.543 32.219 31.700 -0.041 0.000 0.780 177 D N -0.469 119.912 120.400 -0.032 0.000 2.349 177 D HA 0.086 4.715 4.640 -0.018 0.000 0.224 177 D C 0.554 176.864 176.300 0.016 0.000 1.029 177 D CA 0.455 54.450 54.000 -0.008 0.000 0.879 177 D CB -0.137 40.654 40.800 -0.014 0.000 0.906 177 D HN 0.235 nan 8.370 nan 0.000 0.528 178 I N 0.677 121.259 120.570 0.020 0.000 2.412 178 I HA 0.148 4.308 4.170 -0.018 0.000 0.296 178 I C -0.014 176.156 176.117 0.088 0.000 0.987 178 I CA -1.413 59.928 61.300 0.069 0.000 1.180 178 I CB 1.895 39.957 38.000 0.103 0.000 1.340 178 I HN -0.257 nan 8.210 nan 0.000 0.455 179 V N 5.442 125.424 119.914 0.113 0.000 2.435 179 V HA 0.720 4.829 4.120 -0.018 0.000 0.290 179 V C -0.452 175.755 176.094 0.188 0.000 1.030 179 V CA -0.409 61.968 62.300 0.127 0.000 0.881 179 V CB 1.266 33.184 31.823 0.157 0.000 0.983 179 V HN 0.544 nan 8.190 nan 0.000 0.445 180 I N 5.247 125.909 120.570 0.153 0.000 2.498 180 I HA 0.454 4.614 4.170 -0.018 0.000 0.290 180 I C -1.372 174.865 176.117 0.199 0.000 1.032 180 I CA -0.561 60.864 61.300 0.209 0.000 1.073 180 I CB 2.228 40.317 38.000 0.149 0.000 1.251 180 I HN 0.601 nan 8.210 nan 0.000 0.426 181 Y N 4.785 125.202 120.300 0.195 0.000 2.402 181 Y HA 0.297 4.836 4.550 -0.018 0.000 0.332 181 Y C 0.031 176.096 175.900 0.275 0.000 0.960 181 Y CA -0.559 57.656 58.100 0.191 0.000 1.228 181 Y CB 1.493 40.017 38.460 0.108 0.000 1.120 181 Y HN 0.475 nan 8.280 nan 0.000 0.491 182 Q N 2.976 122.978 119.800 0.336 0.000 2.307 182 Q HA 0.435 4.764 4.340 -0.018 0.000 0.262 182 Q C -1.833 174.377 176.000 0.350 0.000 0.961 182 Q CA -1.001 54.984 55.803 0.302 0.000 0.882 182 Q CB 1.963 30.799 28.738 0.163 0.000 1.264 182 Q HN 0.701 nan 8.270 nan 0.000 0.446 183 Y N 6.010 126.439 120.300 0.215 0.000 2.373 183 Y HA 0.319 4.859 4.550 -0.017 0.000 0.327 183 Y C -0.098 175.885 175.900 0.137 0.000 1.036 183 Y CA -0.514 57.673 58.100 0.144 0.000 1.265 183 Y CB 0.738 39.254 38.460 0.095 0.000 1.108 183 Y HN 0.966 nan 8.280 nan 0.000 0.471 184 M N 1.317 120.881 119.600 -0.060 0.000 7.319 184 M HA -0.327 4.142 4.480 -0.018 0.000 0.289 184 M C 0.867 177.386 176.300 0.364 0.000 0.480 184 M CA 2.446 57.800 55.300 0.089 0.000 1.311 184 M CB -1.525 31.017 32.600 -0.097 0.000 0.421 184 M HN 0.757 nan 8.290 nan 0.000 0.505 185 D N -0.172 120.363 120.400 0.224 0.000 2.398 185 D HA 0.186 4.815 4.640 -0.018 0.000 0.210 185 D C 0.087 176.510 176.300 0.205 0.000 1.094 185 D CA 0.318 54.484 54.000 0.275 0.000 0.839 185 D CB -0.307 40.536 40.800 0.073 0.000 0.963 185 D HN 0.532 nan 8.370 nan 0.000 0.506 186 D N 1.058 121.593 120.400 0.226 0.000 2.365 186 D HA 0.218 4.848 4.640 -0.018 0.000 0.237 186 D C -0.442 176.063 176.300 0.343 0.000 1.190 186 D CA -0.287 53.876 54.000 0.272 0.000 0.867 186 D CB 0.400 41.377 40.800 0.295 0.000 1.050 186 D HN 0.074 nan 8.370 nan 0.000 0.491 187 L N 3.675 125.066 121.223 0.280 0.000 2.343 187 L HA 0.420 4.749 4.340 -0.018 0.000 0.275 187 L C -0.885 176.155 176.870 0.283 0.000 1.056 187 L CA -1.210 53.791 54.840 0.267 0.000 0.804 187 L CB 1.242 43.389 42.059 0.147 0.000 1.203 187 L HN 0.463 nan 8.230 nan 0.000 0.440 188 Y N 2.761 123.113 120.300 0.086 0.000 2.322 188 Y HA 0.555 5.094 4.550 -0.018 0.000 0.324 188 Y C -1.351 174.508 175.900 -0.068 0.000 1.027 188 Y CA -0.904 57.124 58.100 -0.120 0.000 1.179 188 Y CB 1.320 39.494 38.460 -0.477 0.000 1.136 188 Y HN 0.168 nan 8.280 nan 0.000 0.449 189 V N 5.720 125.448 119.914 -0.310 0.000 2.417 189 V HA 0.889 4.998 4.120 -0.018 0.000 0.291 189 V C 0.275 176.174 176.094 -0.326 0.000 1.024 189 V CA -0.253 61.945 62.300 -0.170 0.000 0.861 189 V CB 1.268 33.042 31.823 -0.081 0.000 0.985 189 V HN 0.995 nan 8.190 nan 0.000 0.436 190 G N 2.607 111.327 108.800 -0.133 0.000 2.571 190 G HA2 0.803 4.753 3.960 -0.018 0.000 0.304 190 G HA3 0.803 4.753 3.960 -0.018 0.000 0.304 190 G C -0.767 174.180 174.900 0.079 0.000 1.314 190 G CA -0.220 44.811 45.100 -0.115 0.000 0.975 190 G HN 1.054 nan 8.290 nan 0.000 0.485 191 S N -0.417 115.320 115.700 0.062 0.000 2.588 191 S HA 0.492 4.951 4.470 -0.018 0.000 0.269 191 S C -1.252 173.357 174.600 0.016 0.000 1.157 191 S CA -0.837 57.417 58.200 0.091 0.000 0.824 191 S CB 2.280 65.610 63.200 0.217 0.000 1.126 191 S HN 0.340 nan 8.310 nan 0.000 0.464 192 D N 1.121 121.536 120.400 0.025 0.000 2.722 192 D HA 0.343 4.973 4.640 -0.018 0.000 0.239 192 D C -0.056 176.255 176.300 0.017 0.000 1.249 192 D CA 0.041 54.043 54.000 0.003 0.000 0.830 192 D CB 0.113 40.915 40.800 0.003 0.000 1.025 192 D HN 0.397 nan 8.370 nan 0.000 0.486 193 L N 0.608 121.859 121.223 0.047 0.000 2.416 193 L HA 0.198 4.527 4.340 -0.018 0.000 0.262 193 L C 1.054 177.950 176.870 0.044 0.000 1.093 193 L CA -0.885 53.991 54.840 0.060 0.000 0.801 193 L CB 0.924 43.049 42.059 0.109 0.000 1.191 193 L HN -0.172 nan 8.230 nan 0.000 0.459 194 E N 1.278 121.504 120.200 0.043 0.000 2.442 194 E HA -0.027 4.312 4.350 -0.018 0.000 0.262 194 E C 1.216 177.846 176.600 0.050 0.000 1.004 194 E CA -0.083 56.337 56.400 0.033 0.000 0.928 194 E CB 0.728 30.447 29.700 0.031 0.000 0.937 194 E HN 0.378 nan 8.360 nan 0.000 0.446 195 I N 1.679 122.265 120.570 0.027 0.000 2.290 195 I HA -0.259 3.901 4.170 -0.018 0.000 0.253 195 I C 1.824 177.988 176.117 0.078 0.000 1.112 195 I CA 1.932 63.251 61.300 0.031 0.000 1.377 195 I CB -1.464 36.547 38.000 0.017 0.000 1.060 195 I HN 0.564 nan 8.210 nan 0.000 0.428 196 G N -0.319 108.522 108.800 0.069 0.000 2.510 196 G HA2 -0.106 3.844 3.960 -0.018 0.000 0.212 196 G HA3 -0.106 3.844 3.960 -0.018 0.000 0.212 196 G C 1.529 176.477 174.900 0.080 0.000 1.151 196 G CA -0.092 45.051 45.100 0.070 0.000 0.817 196 G HN 0.367 nan 8.290 nan 0.000 0.534 197 Q N -0.257 119.589 119.800 0.076 0.000 2.096 197 Q HA -0.171 4.159 4.340 -0.018 0.000 0.204 197 Q C 2.135 178.189 176.000 0.090 0.000 0.982 197 Q CA 1.550 57.393 55.803 0.067 0.000 0.850 197 Q CB -0.262 28.510 28.738 0.056 0.000 0.901 197 Q HN 0.659 nan 8.270 nan 0.000 0.422 198 H N 0.992 120.074 119.070 0.020 0.000 2.280 198 H HA -0.189 4.356 4.556 -0.018 0.000 0.294 198 H C 2.050 177.398 175.328 0.033 0.000 1.064 198 H CA 2.394 58.455 56.048 0.021 0.000 1.208 198 H CB -0.078 29.690 29.762 0.009 0.000 1.365 198 H HN -0.046 nan 8.280 nan 0.000 0.511 199 R N -0.149 120.446 120.500 0.157 0.000 2.244 199 R HA -0.140 4.189 4.340 -0.018 0.000 0.252 199 R C 2.038 178.354 176.300 0.026 0.000 1.177 199 R CA 2.047 58.196 56.100 0.081 0.000 1.004 199 R CB -0.841 29.521 30.300 0.103 0.000 0.873 199 R HN 0.491 nan 8.270 nan 0.000 0.469 200 T N 0.130 114.699 114.554 0.025 0.000 2.851 200 T HA 0.018 4.357 4.350 -0.018 0.000 0.262 200 T C 1.455 176.166 174.700 0.018 0.000 1.043 200 T CA 0.783 62.897 62.100 0.024 0.000 1.140 200 T CB -0.007 68.879 68.868 0.029 0.000 0.872 200 T HN 0.111 nan 8.240 nan 0.000 0.446 201 K N 1.117 121.509 120.400 -0.013 0.000 2.026 201 K HA 0.062 4.372 4.320 -0.018 0.000 0.208 201 K C 2.188 178.805 176.600 0.028 0.000 1.048 201 K CA 0.797 57.101 56.287 0.029 0.000 0.929 201 K CB -0.772 31.714 32.500 -0.023 0.000 0.713 201 K HN 0.216 nan 8.250 nan 0.000 0.439 202 I N 2.234 122.742 120.570 -0.104 0.000 2.315 202 I HA -0.264 3.895 4.170 -0.018 0.000 0.251 202 I C 1.839 177.943 176.117 -0.021 0.000 1.125 202 I CA 1.554 62.798 61.300 -0.094 0.000 1.392 202 I CB -0.100 37.838 38.000 -0.104 0.000 1.065 202 I HN 0.234 nan 8.210 nan 0.000 0.424 203 E N -0.574 119.632 120.200 0.011 0.000 2.060 203 E HA -0.221 4.119 4.350 -0.018 0.000 0.189 203 E C 2.066 178.702 176.600 0.060 0.000 0.974 203 E CA 0.970 57.390 56.400 0.034 0.000 0.808 203 E CB -0.243 29.480 29.700 0.038 0.000 0.768 203 E HN 0.512 nan 8.360 nan 0.000 0.453 204 E N 0.893 121.146 120.200 0.089 0.000 2.130 204 E HA -0.222 4.118 4.350 -0.018 0.000 0.196 204 E C 1.998 178.719 176.600 0.201 0.000 0.998 204 E CA 0.784 57.274 56.400 0.150 0.000 0.806 204 E CB 0.086 29.889 29.700 0.172 0.000 0.738 204 E HN 0.140 nan 8.360 nan 0.000 0.459 205 L N 1.049 122.340 121.223 0.113 0.000 2.034 205 L HA -0.070 4.259 4.340 -0.018 0.000 0.203 205 L C 2.495 179.325 176.870 -0.068 0.000 1.074 205 L CA 1.682 56.413 54.840 -0.182 0.000 0.748 205 L CB -0.967 40.769 42.059 -0.538 0.000 0.905 205 L HN 0.170 nan 8.230 nan 0.000 0.439 206 R N -0.229 120.247 120.500 -0.041 0.000 2.185 206 R HA -0.263 4.066 4.340 -0.018 0.000 0.247 206 R C 1.956 178.279 176.300 0.039 0.000 1.159 206 R CA 1.855 57.953 56.100 -0.003 0.000 0.988 206 R CB -0.019 30.287 30.300 0.010 0.000 0.871 206 R HN 0.421 nan 8.270 nan 0.000 0.458 207 Q N -1.149 118.693 119.800 0.070 0.000 2.425 207 Q HA -0.074 4.256 4.340 -0.018 0.000 0.204 207 Q C 1.231 177.323 176.000 0.154 0.000 0.933 207 Q CA 0.967 56.825 55.803 0.092 0.000 0.939 207 Q CB 0.026 28.817 28.738 0.087 0.000 1.044 207 Q HN 0.457 nan 8.270 nan 0.000 0.513 208 H N -0.941 118.168 119.070 0.066 0.000 2.448 208 H HA 0.119 4.665 4.556 -0.017 0.000 0.292 208 H C 1.290 176.747 175.328 0.214 0.000 1.035 208 H CA 1.101 57.234 56.048 0.142 0.000 1.349 208 H CB 0.158 29.993 29.762 0.122 0.000 1.425 208 H HN 0.223 nan 8.280 nan 0.000 0.539 209 L N -0.352 120.875 121.223 0.006 0.000 2.044 209 L HA -0.100 4.229 4.340 -0.018 0.000 0.205 209 L C 2.379 179.284 176.870 0.059 0.000 1.075 209 L CA 0.875 55.703 54.840 -0.020 0.000 0.747 209 L CB -0.525 41.529 42.059 -0.007 0.000 0.903 209 L HN 0.222 nan 8.230 nan 0.000 0.435 210 L N -0.259 120.994 121.223 0.051 0.000 2.081 210 L HA -0.238 4.091 4.340 -0.018 0.000 0.212 210 L C 2.796 179.673 176.870 0.011 0.000 1.080 210 L CA 1.447 56.312 54.840 0.042 0.000 0.754 210 L CB -0.506 41.575 42.059 0.037 0.000 0.893 210 L HN 0.184 nan 8.230 nan 0.000 0.433 211 R N -1.506 118.984 120.500 -0.017 0.000 2.189 211 R HA -0.162 4.167 4.340 -0.018 0.000 0.223 211 R C 1.362 177.467 176.300 -0.325 0.000 1.092 211 R CA 1.313 57.318 56.100 -0.158 0.000 0.989 211 R CB -0.198 30.001 30.300 -0.168 0.000 0.876 211 R HN 0.406 nan 8.270 nan 0.000 0.457 212 W N -0.679 120.562 121.300 -0.098 0.000 3.239 212 W HA 0.268 4.917 4.660 -0.018 0.000 0.348 212 W C 1.029 177.520 176.519 -0.045 0.000 1.183 212 W CA 0.441 57.731 57.345 -0.091 0.000 1.819 212 W CB 0.862 30.220 29.460 -0.171 0.000 1.091 212 W HN 0.231 nan 8.180 nan 0.000 0.629 213 G N 0.335 109.206 108.800 0.119 0.000 2.175 213 G HA2 -0.287 3.663 3.960 -0.018 0.000 0.244 213 G HA3 -0.287 3.663 3.960 -0.018 0.000 0.244 213 G C 0.036 175.007 174.900 0.118 0.000 0.982 213 G CA -0.351 44.812 45.100 0.105 0.000 0.641 213 G HN 0.111 nan 8.290 nan 0.000 0.527 214 L N 2.702 123.999 121.223 0.122 0.000 2.295 214 L HA 0.345 4.674 4.340 -0.018 0.000 0.288 214 L C 1.007 177.931 176.870 0.090 0.000 1.079 214 L CA -0.452 54.458 54.840 0.115 0.000 0.830 214 L CB 0.721 42.839 42.059 0.098 0.000 1.200 214 L HN 0.085 nan 8.230 nan 0.000 0.438 215 T N 1.702 116.313 114.554 0.095 0.000 2.795 215 T HA 0.143 4.482 4.350 -0.018 0.000 0.314 215 T C 0.498 175.239 174.700 0.069 0.000 1.069 215 T CA 0.154 62.299 62.100 0.075 0.000 1.071 215 T CB 0.525 69.440 68.868 0.077 0.000 0.988 215 T HN 0.622 nan 8.240 nan 0.000 0.543 216 T N 2.656 117.244 114.554 0.055 0.000 3.446 216 T HA 0.312 4.652 4.350 -0.018 0.000 0.289 216 T C -2.683 172.043 174.700 0.043 0.000 1.203 216 T CA -1.020 61.110 62.100 0.050 0.000 1.645 216 T CB 0.648 69.541 68.868 0.042 0.000 0.841 216 T HN 0.303 nan 8.240 nan 0.000 0.617 217 P HA 0.117 nan 4.420 nan 0.000 0.265 217 P C 0.563 177.882 177.300 0.031 0.000 1.187 217 P CA -0.123 62.997 63.100 0.034 0.000 0.766 217 P CB 0.597 32.315 31.700 0.031 0.000 0.820 218 D N 1.464 121.881 120.400 0.028 0.000 2.390 218 D HA -0.078 4.552 4.640 -0.018 0.000 0.235 218 D C 0.075 176.389 176.300 0.022 0.000 1.040 218 D CA 0.848 54.866 54.000 0.029 0.000 0.923 218 D CB -0.001 40.816 40.800 0.029 0.000 0.886 218 D HN 0.385 nan 8.370 nan 0.000 0.532 219 K N 1.529 121.937 120.400 0.013 0.000 2.502 219 K HA 0.101 4.410 4.320 -0.018 0.000 0.244 219 K C -0.251 176.329 176.600 -0.032 0.000 1.249 219 K CA -0.175 56.108 56.287 -0.007 0.000 1.193 219 K CB 0.128 32.625 32.500 -0.006 0.000 1.674 219 K HN 0.016 nan 8.250 nan 0.000 0.302 220 K N -1.284 119.099 120.400 -0.029 0.000 2.551 220 K HA 0.291 4.600 4.320 -0.018 0.000 0.269 220 K C -0.946 175.668 176.600 0.025 0.000 0.949 220 K CA -0.885 55.383 56.287 -0.032 0.000 0.849 220 K CB 0.607 33.132 32.500 0.041 0.000 1.411 220 K HN 0.012 nan 8.250 nan 0.000 0.432 221 H N 1.870 121.062 119.070 0.203 0.000 3.362 221 H HA 0.033 4.578 4.556 -0.018 0.000 0.248 221 H C -0.720 174.806 175.328 0.329 0.000 1.276 221 H CA 0.368 56.600 56.048 0.307 0.000 1.520 221 H CB 0.284 30.384 29.762 0.563 0.000 1.624 221 H HN 0.549 nan 8.280 nan 0.000 0.502 222 Q N 3.679 123.665 119.800 0.310 0.000 2.340 222 Q HA 0.105 4.434 4.340 -0.018 0.000 0.259 222 Q C 0.375 176.502 176.000 0.212 0.000 0.964 222 Q CA -0.729 55.217 55.803 0.237 0.000 0.900 222 Q CB 0.535 29.359 28.738 0.142 0.000 1.228 222 Q HN 0.633 nan 8.270 nan 0.000 0.449 223 K N 3.484 124.037 120.400 0.256 0.000 3.003 223 K HA -0.232 4.077 4.320 -0.018 0.000 0.257 223 K C -1.317 175.295 176.600 0.020 0.000 0.958 223 K CA 1.326 57.714 56.287 0.168 0.000 0.707 223 K CB -0.567 31.995 32.500 0.103 0.000 1.279 223 K HN 0.770 nan 8.250 nan 0.000 0.479 224 E N 0.094 120.230 120.200 -0.107 0.000 2.042 224 E HA 0.111 4.450 4.350 -0.018 0.000 0.260 224 E C -1.899 174.099 176.600 -1.005 0.000 0.975 224 E CA -2.179 54.007 56.400 -0.355 0.000 0.799 224 E CB 1.081 30.719 29.700 -0.104 0.000 1.131 224 E HN 0.129 nan 8.360 nan 0.000 0.423 225 P HA -0.198 nan 4.420 nan 0.000 0.220 225 P C -2.045 174.954 177.300 -0.502 0.000 1.155 225 P CA 1.224 64.011 63.100 -0.521 0.000 0.880 225 P CB -0.585 31.022 31.700 -0.155 0.000 0.790 226 P HA 0.101 nan 4.420 nan 0.000 0.238 226 P C -0.653 176.472 177.300 -0.292 0.000 1.794 226 P CA -0.114 62.925 63.100 -0.101 0.000 1.088 226 P CB -0.922 30.803 31.700 0.043 0.000 1.923 227 F N 1.460 121.315 119.950 -0.159 0.000 2.484 227 F HA 0.146 4.662 4.527 -0.018 0.000 0.360 227 F C 1.131 176.744 175.800 -0.311 0.000 1.101 227 F CA 0.001 57.716 58.000 -0.476 0.000 1.251 227 F CB 0.366 39.241 39.000 -0.208 0.000 1.132 227 F HN 0.047 nan 8.300 nan 0.000 0.570 228 L N 3.985 125.051 121.223 -0.261 0.000 2.335 228 L HA 0.229 4.558 4.340 -0.018 0.000 0.268 228 L C -1.199 175.960 176.870 0.482 0.000 1.037 228 L CA -0.416 54.597 54.840 0.290 0.000 0.895 228 L CB 0.431 42.760 42.059 0.449 0.000 1.266 228 L HN 0.668 nan 8.230 nan 0.000 0.439 229 W N 6.319 127.746 121.300 0.213 0.000 2.532 229 W HA 0.444 5.094 4.660 -0.018 0.000 0.321 229 W C 0.372 177.006 176.519 0.192 0.000 1.037 229 W CA -0.767 56.686 57.345 0.181 0.000 1.220 229 W CB 1.240 30.768 29.460 0.113 0.000 1.361 229 W HN 0.354 nan 8.180 nan 0.000 0.468 230 M N 5.269 124.687 119.600 -0.303 0.000 2.612 230 M HA -0.209 4.261 4.480 -0.018 0.000 0.194 230 M C 0.983 177.237 176.300 -0.077 0.000 0.530 230 M CA 1.784 56.853 55.300 -0.386 0.000 0.548 230 M CB -2.547 29.515 32.600 -0.896 0.000 2.013 230 M HN 1.416 nan 8.290 nan 0.000 0.711 231 G N -0.675 108.119 108.800 -0.011 0.000 2.182 231 G HA2 -0.259 3.690 3.960 -0.018 0.000 0.248 231 G HA3 -0.259 3.690 3.960 -0.018 0.000 0.248 231 G C -0.465 174.358 174.900 -0.128 0.000 1.042 231 G CA 0.463 45.526 45.100 -0.062 0.000 0.775 231 G HN 0.622 nan 8.290 nan 0.000 0.501 232 Y N -1.161 119.233 120.300 0.157 0.000 2.609 232 Y HA 0.664 5.204 4.550 -0.018 0.000 0.342 232 Y C 0.342 176.350 175.900 0.180 0.000 1.058 232 Y CA -1.166 57.050 58.100 0.194 0.000 1.055 232 Y CB 1.604 40.174 38.460 0.183 0.000 1.292 232 Y HN 0.065 nan 8.280 nan 0.000 0.476 233 E N 2.078 122.459 120.200 0.303 0.000 2.183 233 E HA 0.376 4.715 4.350 -0.018 0.000 0.250 233 E C -1.509 175.081 176.600 -0.015 0.000 0.901 233 E CA -0.290 56.152 56.400 0.071 0.000 0.741 233 E CB 0.662 30.314 29.700 -0.080 0.000 1.182 233 E HN 0.408 nan 8.360 nan 0.000 0.425 234 L N 3.934 125.258 121.223 0.170 0.000 2.315 234 L HA 0.295 4.624 4.340 -0.018 0.000 0.283 234 L C 0.398 177.407 176.870 0.232 0.000 1.089 234 L CA -0.032 54.989 54.840 0.303 0.000 0.833 234 L CB 0.038 42.338 42.059 0.402 0.000 1.170 234 L HN 0.521 nan 8.230 nan 0.000 0.442 235 H N 3.888 123.187 119.070 0.381 0.000 2.645 235 H HA 0.259 4.805 4.556 -0.018 0.000 0.308 235 H C -1.315 174.203 175.328 0.316 0.000 1.495 235 H CA -1.452 54.751 56.048 0.257 0.000 1.518 235 H CB 0.663 30.530 29.762 0.174 0.000 1.752 235 H HN 0.388 nan 8.280 nan 0.000 0.797 236 P HA -0.116 nan 4.420 nan 0.000 0.217 236 P C 0.152 177.631 177.300 0.299 0.000 1.151 236 P CA 1.615 64.863 63.100 0.247 0.000 0.828 236 P CB 0.441 32.228 31.700 0.145 0.000 0.788 237 D N -1.768 118.862 120.400 0.385 0.000 2.582 237 D HA 0.106 4.736 4.640 -0.018 0.000 0.246 237 D C 0.243 176.822 176.300 0.465 0.000 1.334 237 D CA -0.093 54.174 54.000 0.445 0.000 0.805 237 D CB 0.399 41.348 40.800 0.247 0.000 1.087 237 D HN 0.131 nan 8.370 nan 0.000 0.499 238 K N 0.346 121.028 120.400 0.471 0.000 2.548 238 K HA 0.486 4.796 4.320 -0.018 0.000 0.282 238 K C -0.895 175.812 176.600 0.179 0.000 1.006 238 K CA -0.709 55.673 56.287 0.157 0.000 0.892 238 K CB 1.803 34.459 32.500 0.261 0.000 1.499 238 K HN 0.203 nan 8.250 nan 0.000 0.433 239 W N -0.238 120.986 121.300 -0.127 0.000 3.127 239 W HA 0.612 5.261 4.660 -0.018 0.000 0.330 239 W C -1.221 175.283 176.519 -0.025 0.000 1.187 239 W CA -0.890 56.406 57.345 -0.082 0.000 1.198 239 W CB 1.079 30.443 29.460 -0.161 0.000 1.408 239 W HN 0.711 nan 8.180 nan 0.000 0.529 240 T N -0.573 114.021 114.554 0.067 0.000 2.812 240 T HA 0.636 4.975 4.350 -0.018 0.000 0.294 240 T C -0.392 174.438 174.700 0.217 0.000 1.159 240 T CA -0.612 61.429 62.100 -0.098 0.000 1.008 240 T CB 1.378 70.210 68.868 -0.062 0.000 1.289 240 T HN 1.039 nan 8.240 nan 0.000 0.514 241 V N -0.583 119.370 119.914 0.064 0.000 2.743 241 V HA 0.584 4.694 4.120 -0.018 0.000 0.301 241 V C -0.009 176.150 176.094 0.108 0.000 1.057 241 V CA -0.892 61.451 62.300 0.073 0.000 1.006 241 V CB 0.780 32.553 31.823 -0.082 0.000 1.024 241 V HN 1.021 nan 8.190 nan 0.000 0.473 242 Q N 3.034 122.914 119.800 0.133 0.000 2.373 242 Q HA 0.327 4.657 4.340 -0.018 0.000 0.255 242 Q C -2.293 173.788 176.000 0.136 0.000 0.980 242 Q CA -1.387 54.492 55.803 0.127 0.000 0.882 242 Q CB 0.356 29.158 28.738 0.108 0.000 1.249 242 Q HN 0.662 nan 8.270 nan 0.000 0.438 243 P HA -0.157 nan 4.420 nan 0.000 0.255 243 P C -0.985 176.380 177.300 0.109 0.000 1.141 243 P CA 0.951 64.112 63.100 0.101 0.000 0.767 243 P CB -0.163 31.581 31.700 0.073 0.000 0.726 244 I N 0.970 121.617 120.570 0.127 0.000 2.330 244 I HA 0.426 4.586 4.170 -0.018 0.000 0.286 244 I C -0.700 175.464 176.117 0.078 0.000 1.025 244 I CA -1.031 60.349 61.300 0.134 0.000 1.197 244 I CB 1.435 39.560 38.000 0.207 0.000 1.358 244 I HN -0.140 nan 8.210 nan 0.000 0.467 245 V N 7.246 127.195 119.914 0.059 0.000 2.333 245 V HA 0.343 4.452 4.120 -0.018 0.000 0.274 245 V C 0.286 176.406 176.094 0.044 0.000 1.028 245 V CA -0.476 61.848 62.300 0.040 0.000 0.851 245 V CB 1.130 32.971 31.823 0.030 0.000 1.000 245 V HN 0.567 nan 8.190 nan 0.000 0.456 246 L N 8.102 129.352 121.223 0.045 0.000 2.417 246 L HA 0.410 4.740 4.340 -0.018 0.000 0.268 246 L C -1.724 175.203 176.870 0.095 0.000 1.158 246 L CA -1.298 53.581 54.840 0.066 0.000 0.819 246 L CB -0.159 41.933 42.059 0.055 0.000 1.112 246 L HN 0.447 nan 8.230 nan 0.000 0.458 247 P HA 0.085 nan 4.420 nan 0.000 0.271 247 P C -0.859 176.584 177.300 0.239 0.000 1.226 247 P CA -0.261 62.939 63.100 0.167 0.000 0.765 247 P CB 1.113 32.953 31.700 0.234 0.000 0.835 248 E N 4.355 124.596 120.200 0.068 0.000 2.141 248 E HA 0.323 4.662 4.350 -0.018 0.000 0.259 248 E C -0.814 175.668 176.600 -0.197 0.000 0.883 248 E CA -0.666 55.752 56.400 0.029 0.000 0.744 248 E CB 0.568 30.288 29.700 0.032 0.000 1.150 248 E HN 0.440 nan 8.360 nan 0.000 0.420 249 K N 2.837 122.934 120.400 -0.505 0.000 2.536 249 K HA 0.374 4.683 4.320 -0.018 0.000 0.269 249 K C -0.139 176.029 176.600 -0.719 0.000 0.965 249 K CA -0.719 55.167 56.287 -0.669 0.000 0.860 249 K CB 1.244 33.258 32.500 -0.810 0.000 1.423 249 K HN 0.199 nan 8.250 nan 0.000 0.438 250 D N 0.909 121.047 120.400 -0.438 0.000 2.085 250 D HA -0.136 4.493 4.640 -0.018 0.000 0.199 250 D C 0.455 176.565 176.300 -0.318 0.000 0.981 250 D CA 1.093 54.931 54.000 -0.269 0.000 0.834 250 D CB -0.376 40.329 40.800 -0.158 0.000 0.992 250 D HN 0.508 nan 8.370 nan 0.000 0.457 251 S N -0.827 114.661 115.700 -0.353 0.000 2.433 251 S HA 0.469 4.928 4.470 -0.018 0.000 0.310 251 S C -1.048 173.367 174.600 -0.308 0.000 1.097 251 S CA -1.040 57.027 58.200 -0.221 0.000 1.103 251 S CB 0.476 63.612 63.200 -0.106 0.000 0.992 251 S HN 0.255 nan 8.310 nan 0.000 0.469 252 W N 2.170 123.464 121.300 -0.010 0.000 2.433 252 W HA 0.525 5.174 4.660 -0.018 0.000 0.315 252 W C 0.839 177.352 176.519 -0.010 0.000 1.087 252 W CA -0.562 56.777 57.345 -0.010 0.000 1.205 252 W CB 1.504 30.958 29.460 -0.010 0.000 1.288 252 W HN 0.808 nan 8.180 nan 0.000 0.504 253 T N -1.544 113.144 114.554 0.223 0.000 2.936 253 T HA 0.349 4.688 4.350 -0.018 0.000 0.282 253 T C 0.828 175.607 174.700 0.132 0.000 1.003 253 T CA -0.798 61.379 62.100 0.128 0.000 1.005 253 T CB 1.342 70.253 68.868 0.070 0.000 1.097 253 T HN 0.211 nan 8.240 nan 0.000 0.532 254 V N 1.881 121.842 119.914 0.078 0.000 2.215 254 V HA -0.267 3.843 4.120 -0.018 0.000 0.249 254 V C 3.003 179.132 176.094 0.058 0.000 1.054 254 V CA 2.487 64.819 62.300 0.054 0.000 1.012 254 V CB -1.122 30.719 31.823 0.031 0.000 0.639 254 V HN 1.073 nan 8.190 nan 0.000 0.448 255 N N 0.066 118.797 118.700 0.051 0.000 2.096 255 N HA -0.283 4.447 4.740 -0.018 0.000 0.195 255 N C 1.591 177.146 175.510 0.075 0.000 1.017 255 N CA 2.275 55.353 53.050 0.047 0.000 0.870 255 N CB -0.383 38.124 38.487 0.034 0.000 1.024 255 N HN 0.523 nan 8.380 nan 0.000 0.434 256 D N 0.592 121.068 120.400 0.126 0.000 2.149 256 D HA -0.119 4.511 4.640 -0.018 0.000 0.198 256 D C 2.079 178.508 176.300 0.216 0.000 0.990 256 D CA 0.835 54.968 54.000 0.221 0.000 0.839 256 D CB -0.118 40.898 40.800 0.360 0.000 0.948 256 D HN 0.486 nan 8.370 nan 0.000 0.460 257 I N 0.245 120.887 120.570 0.119 0.000 2.333 257 I HA -0.216 3.943 4.170 -0.018 0.000 0.246 257 I C 2.579 178.681 176.117 -0.025 0.000 1.106 257 I CA 0.248 61.531 61.300 -0.028 0.000 1.411 257 I CB -0.256 37.696 38.000 -0.081 0.000 1.082 257 I HN 0.048 nan 8.210 nan 0.000 0.420 258 C N 1.116 120.418 119.300 0.004 0.000 2.349 258 C HA -0.273 4.177 4.460 -0.018 0.000 0.274 258 C C 2.824 177.819 174.990 0.009 0.000 1.178 258 C CA 1.405 60.425 59.018 0.003 0.000 1.769 258 C CB -1.033 26.712 27.740 0.009 0.000 2.047 258 C HN 0.462 nan 8.230 nan 0.000 0.448 259 K N 0.086 120.503 120.400 0.029 0.000 2.442 259 K HA -0.147 4.163 4.320 -0.018 0.000 0.198 259 K C 1.741 178.363 176.600 0.037 0.000 1.044 259 K CA 0.910 57.215 56.287 0.031 0.000 0.948 259 K CB -0.157 32.371 32.500 0.047 0.000 0.762 259 K HN 0.502 nan 8.250 nan 0.000 0.472 260 L N -0.415 120.823 121.223 0.026 0.000 2.221 260 L HA 0.005 4.334 4.340 -0.018 0.000 0.202 260 L C 1.754 178.612 176.870 -0.020 0.000 1.074 260 L CA 0.828 55.667 54.840 -0.001 0.000 0.795 260 L CB 0.024 42.030 42.059 -0.088 0.000 0.960 260 L HN -0.130 nan 8.230 nan 0.000 0.458 261 V N 0.320 120.215 119.914 -0.031 0.000 2.407 261 V HA -0.064 4.045 4.120 -0.018 0.000 0.245 261 V C 2.629 178.733 176.094 0.017 0.000 1.041 261 V CA 1.510 63.798 62.300 -0.020 0.000 1.040 261 V CB -1.405 30.399 31.823 -0.032 0.000 0.671 261 V HN 0.598 nan 8.190 nan 0.000 0.455 262 G N 0.191 109.002 108.800 0.018 0.000 2.649 262 G HA2 -0.364 3.586 3.960 -0.018 0.000 0.220 262 G HA3 -0.364 3.586 3.960 -0.018 0.000 0.220 262 G C 1.663 176.605 174.900 0.070 0.000 1.189 262 G CA 1.485 46.603 45.100 0.031 0.000 0.777 262 G HN 0.460 nan 8.290 nan 0.000 0.602 263 K N -0.226 120.212 120.400 0.063 0.000 2.057 263 K HA 0.112 4.421 4.320 -0.018 0.000 0.206 263 K C 2.599 179.299 176.600 0.167 0.000 1.050 263 K CA 0.797 57.155 56.287 0.119 0.000 0.935 263 K CB -0.302 32.246 32.500 0.080 0.000 0.715 263 K HN 0.288 nan 8.250 nan 0.000 0.439 264 L N 1.327 122.604 121.223 0.091 0.000 2.265 264 L HA -0.204 4.125 4.340 -0.018 0.000 0.215 264 L C 1.892 178.824 176.870 0.103 0.000 1.117 264 L CA 0.695 55.580 54.840 0.073 0.000 0.782 264 L CB -0.462 41.608 42.059 0.017 0.000 0.914 264 L HN 0.238 nan 8.230 nan 0.000 0.441 265 N N -0.445 118.330 118.700 0.126 0.000 2.173 265 N HA -0.213 4.516 4.740 -0.018 0.000 0.184 265 N C 1.567 177.198 175.510 0.202 0.000 1.025 265 N CA 1.099 54.230 53.050 0.135 0.000 0.852 265 N CB -0.364 38.198 38.487 0.125 0.000 0.998 265 N HN 0.489 nan 8.380 nan 0.000 0.427 266 W N 2.257 123.579 121.300 0.036 0.000 2.341 266 W HA -0.194 4.456 4.660 -0.017 0.000 0.283 266 W C 1.637 178.206 176.519 0.084 0.000 1.215 266 W CA 1.525 58.893 57.345 0.039 0.000 1.211 266 W CB 0.040 29.502 29.460 0.002 0.000 1.131 266 W HN 0.029 nan 8.180 nan 0.000 0.552 267 A N 0.695 123.599 122.820 0.140 0.000 1.898 267 A HA -0.191 4.118 4.320 -0.018 0.000 0.214 267 A C 2.037 179.679 177.584 0.096 0.000 1.183 267 A CA 1.995 54.109 52.037 0.129 0.000 0.622 267 A CB -1.289 17.831 19.000 0.201 0.000 0.824 267 A HN 0.355 nan 8.150 nan 0.000 0.444 268 S N 0.196 115.940 115.700 0.074 0.000 2.440 268 S HA -0.326 4.134 4.470 -0.018 0.000 0.240 268 S C 1.951 176.539 174.600 -0.020 0.000 1.014 268 S CA 1.521 59.742 58.200 0.036 0.000 0.980 268 S CB -0.663 62.553 63.200 0.028 0.000 0.775 268 S HN 0.742 nan 8.310 nan 0.000 0.499 269 Q N 0.124 119.903 119.800 -0.035 0.000 2.197 269 Q HA -0.160 4.170 4.340 -0.018 0.000 0.207 269 Q C 1.774 177.788 176.000 0.023 0.000 0.984 269 Q CA 1.792 57.590 55.803 -0.008 0.000 0.869 269 Q CB -0.098 28.599 28.738 -0.068 0.000 0.906 269 Q HN 0.676 nan 8.270 nan 0.000 0.426 270 I N -1.740 118.784 120.570 -0.077 0.000 4.578 270 I HA 0.164 4.323 4.170 -0.018 0.000 0.312 270 I C -0.692 175.270 176.117 -0.258 0.000 1.224 270 I CA -0.331 60.860 61.300 -0.181 0.000 1.318 270 I CB 0.526 38.303 38.000 -0.373 0.000 1.388 270 I HN -0.035 nan 8.210 nan 0.000 0.461 271 Y N 5.091 125.338 120.300 -0.087 0.000 2.465 271 Y HA 0.356 4.895 4.550 -0.018 0.000 0.331 271 Y C -1.991 173.875 175.900 -0.057 0.000 1.102 271 Y CA -2.169 55.891 58.100 -0.067 0.000 1.358 271 Y CB -0.269 38.159 38.460 -0.053 0.000 1.213 271 Y HN 0.150 nan 8.280 nan 0.000 0.525 272 P HA 0.196 nan 4.420 nan 0.000 0.282 272 P C 0.509 177.842 177.300 0.056 0.000 1.287 272 P CA 0.172 63.297 63.100 0.042 0.000 0.792 272 P CB 1.172 32.891 31.700 0.031 0.000 1.163 273 G N -0.687 108.132 108.800 0.033 0.000 2.205 273 G HA2 -0.227 3.722 3.960 -0.018 0.000 0.269 273 G HA3 -0.227 3.722 3.960 -0.018 0.000 0.269 273 G C 0.425 175.335 174.900 0.016 0.000 0.977 273 G CA -0.084 45.031 45.100 0.026 0.000 0.652 273 G HN 0.459 nan 8.290 nan 0.000 0.539 274 I N 0.358 120.942 120.570 0.023 0.000 2.752 274 I HA 0.269 4.428 4.170 -0.018 0.000 0.287 274 I C 0.740 176.859 176.117 0.004 0.000 1.188 274 I CA 0.800 62.107 61.300 0.012 0.000 1.427 274 I CB 0.507 38.524 38.000 0.029 0.000 1.365 274 I HN 0.162 nan 8.210 nan 0.000 0.585 275 K N 4.528 124.921 120.400 -0.011 0.000 2.501 275 K HA 0.497 4.806 4.320 -0.018 0.000 0.252 275 K C -0.165 176.416 176.600 -0.031 0.000 0.934 275 K CA -0.544 55.731 56.287 -0.019 0.000 0.797 275 K CB 2.898 35.380 32.500 -0.031 0.000 1.270 275 K HN 0.433 nan 8.250 nan 0.000 0.431 276 V N -0.637 119.258 119.914 -0.031 0.000 3.261 276 V HA 0.221 4.331 4.120 -0.018 0.000 0.330 276 V C 1.400 177.465 176.094 -0.049 0.000 1.461 276 V CA -0.205 62.069 62.300 -0.043 0.000 1.127 276 V CB 0.371 32.175 31.823 -0.032 0.000 1.044 276 V HN 0.755 nan 8.190 nan 0.000 0.499 277 R N 0.447 120.918 120.500 -0.048 0.000 2.081 277 R HA -0.102 4.227 4.340 -0.018 0.000 0.235 277 R C 2.307 178.574 176.300 -0.055 0.000 1.131 277 R CA 2.293 58.362 56.100 -0.051 0.000 0.960 277 R CB -0.050 30.218 30.300 -0.052 0.000 0.856 277 R HN 0.565 nan 8.270 nan 0.000 0.436 278 Q N 0.322 120.086 119.800 -0.061 0.000 2.020 278 Q HA -0.119 4.211 4.340 -0.018 0.000 0.198 278 Q C 2.327 178.281 176.000 -0.077 0.000 0.974 278 Q CA 1.242 57.007 55.803 -0.064 0.000 0.829 278 Q CB -0.331 28.369 28.738 -0.064 0.000 0.894 278 Q HN 0.359 nan 8.270 nan 0.000 0.433 279 L N 1.192 122.360 121.223 -0.092 0.000 2.051 279 L HA -0.265 4.065 4.340 -0.018 0.000 0.214 279 L C 2.554 179.364 176.870 -0.099 0.000 1.076 279 L CA 1.918 56.686 54.840 -0.120 0.000 0.758 279 L CB -0.530 41.449 42.059 -0.135 0.000 0.890 279 L HN 0.275 nan 8.230 nan 0.000 0.433 280 S N -1.350 114.306 115.700 -0.073 0.000 2.436 280 S HA -0.176 4.283 4.470 -0.018 0.000 0.228 280 S C 1.974 176.546 174.600 -0.047 0.000 1.014 280 S CA 0.642 58.809 58.200 -0.056 0.000 0.950 280 S CB -0.249 62.925 63.200 -0.043 0.000 0.784 280 S HN 0.315 nan 8.310 nan 0.000 0.504 281 K N 1.320 121.691 120.400 -0.049 0.000 2.113 281 K HA -0.046 4.264 4.320 -0.018 0.000 0.208 281 K C 1.954 178.531 176.600 -0.037 0.000 1.047 281 K CA 1.565 57.828 56.287 -0.040 0.000 0.928 281 K CB -0.550 31.925 32.500 -0.041 0.000 0.716 281 K HN 0.456 nan 8.250 nan 0.000 0.446 282 L N 0.817 122.012 121.223 -0.047 0.000 2.189 282 L HA -0.214 4.115 4.340 -0.018 0.000 0.214 282 L C 2.010 178.863 176.870 -0.028 0.000 1.097 282 L CA 0.941 55.756 54.840 -0.041 0.000 0.764 282 L CB -0.425 41.598 42.059 -0.061 0.000 0.900 282 L HN 0.250 nan 8.230 nan 0.000 0.436 283 L N -1.024 120.181 121.223 -0.030 0.000 2.599 283 L HA 0.012 4.341 4.340 -0.018 0.000 0.230 283 L C 1.414 178.275 176.870 -0.014 0.000 1.141 283 L CA -0.204 54.624 54.840 -0.019 0.000 0.877 283 L CB -0.413 41.634 42.059 -0.021 0.000 1.009 283 L HN 0.209 nan 8.230 nan 0.000 0.447 284 R N 0.961 121.452 120.500 -0.016 0.000 2.971 284 R HA 0.153 4.482 4.340 -0.018 0.000 0.278 284 R C 0.798 177.094 176.300 -0.007 0.000 1.022 284 R CA 0.944 57.037 56.100 -0.012 0.000 1.187 284 R CB -0.415 29.878 30.300 -0.013 0.000 1.126 284 R HN 0.267 nan 8.270 nan 0.000 0.510 285 G N 0.005 108.802 108.800 -0.005 0.000 2.915 285 G HA2 -0.272 3.678 3.960 -0.018 0.000 0.337 285 G HA3 -0.272 3.678 3.960 -0.018 0.000 0.337 285 G C -0.793 174.107 174.900 -0.001 0.000 1.477 285 G CA -0.127 44.972 45.100 -0.002 0.000 0.916 285 G HN 0.536 nan 8.290 nan 0.000 0.550 286 T N 2.383 116.937 114.554 0.001 0.000 2.749 286 T HA 0.601 4.941 4.350 -0.018 0.000 0.287 286 T C 0.306 175.007 174.700 0.003 0.000 0.970 286 T CA -0.191 61.911 62.100 0.002 0.000 0.980 286 T CB 0.921 69.791 68.868 0.003 0.000 0.924 286 T HN 0.636 nan 8.240 nan 0.000 0.456 287 K N 1.326 121.728 120.400 0.004 0.000 2.482 287 K HA 0.774 5.084 4.320 -0.018 0.000 0.257 287 K C -0.554 176.050 176.600 0.006 0.000 0.969 287 K CA -1.054 55.236 56.287 0.006 0.000 0.842 287 K CB 2.350 34.854 32.500 0.007 0.000 1.359 287 K HN 0.578 nan 8.250 nan 0.000 0.441 288 A N 1.113 123.937 122.820 0.007 0.000 2.304 288 A HA 0.258 4.568 4.320 -0.018 0.000 0.271 288 A C 0.955 178.545 177.584 0.010 0.000 1.091 288 A CA -0.295 51.746 52.037 0.007 0.000 0.812 288 A CB 0.037 19.040 19.000 0.005 0.000 1.056 288 A HN 0.662 nan 8.150 nan 0.000 0.489 289 L N 0.740 121.968 121.223 0.008 0.000 2.131 289 L HA -0.134 4.195 4.340 -0.018 0.000 0.210 289 L C 2.478 179.358 176.870 0.018 0.000 1.092 289 L CA 2.496 57.343 54.840 0.012 0.000 0.759 289 L CB -0.827 41.236 42.059 0.007 0.000 0.903 289 L HN 0.899 nan 8.230 nan 0.000 0.435 290 T N -4.611 109.951 114.554 0.012 0.000 3.022 290 T HA 0.056 4.395 4.350 -0.018 0.000 0.250 290 T C 0.813 175.523 174.700 0.016 0.000 1.060 290 T CA -0.399 61.708 62.100 0.012 0.000 1.013 290 T CB -0.293 68.576 68.868 0.002 0.000 0.982 290 T HN 0.202 nan 8.240 nan 0.000 0.508 291 E N 2.204 122.415 120.200 0.017 0.000 2.752 291 E HA 0.122 4.461 4.350 -0.018 0.000 0.241 291 E C -0.667 175.952 176.600 0.033 0.000 1.016 291 E CA -0.273 56.139 56.400 0.020 0.000 0.952 291 E CB 0.204 29.914 29.700 0.017 0.000 0.921 291 E HN 0.190 nan 8.360 nan 0.000 0.515 292 V N 6.952 126.886 119.914 0.033 0.000 2.508 292 V HA 0.154 4.264 4.120 -0.018 0.000 0.281 292 V C 0.455 176.582 176.094 0.055 0.000 1.041 292 V CA 0.021 62.351 62.300 0.050 0.000 1.016 292 V CB 0.692 32.535 31.823 0.035 0.000 0.984 292 V HN 0.594 nan 8.190 nan 0.000 0.478 293 I N 7.367 127.985 120.570 0.080 0.000 2.465 293 I HA 0.544 4.703 4.170 -0.018 0.000 0.291 293 I C -2.231 173.940 176.117 0.090 0.000 1.014 293 I CA -2.494 58.846 61.300 0.066 0.000 1.093 293 I CB 2.700 40.727 38.000 0.046 0.000 1.267 293 I HN 0.484 nan 8.210 nan 0.000 0.431 294 P HA 0.036 nan 4.420 nan 0.000 0.265 294 P C -0.547 176.789 177.300 0.061 0.000 1.222 294 P CA -0.336 62.809 63.100 0.075 0.000 0.767 294 P CB 0.721 32.448 31.700 0.045 0.000 0.801 295 L N 4.023 125.303 121.223 0.094 0.000 2.584 295 L HA 0.036 4.365 4.340 -0.018 0.000 0.272 295 L C 1.084 177.953 176.870 -0.001 0.000 1.195 295 L CA 0.942 55.789 54.840 0.012 0.000 0.920 295 L CB -0.575 41.502 42.059 0.031 0.000 1.173 295 L HN 0.427 nan 8.230 nan 0.000 0.489 296 T N 2.655 117.190 114.554 -0.032 0.000 2.701 296 T HA 0.081 4.421 4.350 -0.018 0.000 0.303 296 T C 1.146 175.831 174.700 -0.025 0.000 1.030 296 T CA -0.118 61.968 62.100 -0.024 0.000 1.010 296 T CB 0.714 69.562 68.868 -0.033 0.000 1.007 296 T HN 0.781 nan 8.240 nan 0.000 0.532 297 E N 0.960 121.148 120.200 -0.019 0.000 2.028 297 E HA -0.004 4.335 4.350 -0.018 0.000 0.190 297 E C 2.202 178.785 176.600 -0.028 0.000 0.984 297 E CA 1.301 57.691 56.400 -0.017 0.000 0.800 297 E CB -0.225 29.468 29.700 -0.012 0.000 0.758 297 E HN 0.668 nan 8.360 nan 0.000 0.448 298 E N 0.424 120.604 120.200 -0.033 0.000 2.153 298 E HA -0.110 4.230 4.350 -0.018 0.000 0.194 298 E C 1.816 178.386 176.600 -0.051 0.000 0.988 298 E CA 1.273 57.650 56.400 -0.039 0.000 0.811 298 E CB -0.245 29.431 29.700 -0.039 0.000 0.746 298 E HN 0.294 nan 8.360 nan 0.000 0.466 299 A N 0.463 123.246 122.820 -0.062 0.000 1.970 299 A HA -0.127 4.183 4.320 -0.018 0.000 0.216 299 A C 2.044 179.572 177.584 -0.093 0.000 1.170 299 A CA 1.293 53.277 52.037 -0.088 0.000 0.645 299 A CB -0.289 18.643 19.000 -0.113 0.000 0.816 299 A HN 0.143 nan 8.150 nan 0.000 0.447 300 E N -0.177 119.981 120.200 -0.069 0.000 2.160 300 E HA -0.154 4.186 4.350 -0.018 0.000 0.195 300 E C 1.793 178.368 176.600 -0.042 0.000 0.991 300 E CA 0.715 57.084 56.400 -0.051 0.000 0.810 300 E CB -0.186 29.502 29.700 -0.020 0.000 0.742 300 E HN 0.431 nan 8.360 nan 0.000 0.466 301 L N 0.751 121.949 121.223 -0.042 0.000 2.005 301 L HA -0.150 4.179 4.340 -0.018 0.000 0.207 301 L C 1.831 178.673 176.870 -0.046 0.000 1.072 301 L CA 1.965 56.783 54.840 -0.037 0.000 0.744 301 L CB -0.866 41.172 42.059 -0.035 0.000 0.895 301 L HN 0.259 nan 8.230 nan 0.000 0.433 302 E N -0.154 120.011 120.200 -0.058 0.000 2.005 302 E HA -0.280 4.059 4.350 -0.018 0.000 0.198 302 E C 2.127 178.683 176.600 -0.073 0.000 1.010 302 E CA 1.234 57.595 56.400 -0.065 0.000 0.825 302 E CB -0.440 29.215 29.700 -0.075 0.000 0.769 302 E HN 0.349 nan 8.360 nan 0.000 0.456 303 L N 0.864 122.027 121.223 -0.101 0.000 2.123 303 L HA -0.295 4.034 4.340 -0.018 0.000 0.217 303 L C 2.107 178.936 176.870 -0.067 0.000 1.081 303 L CA 2.342 57.112 54.840 -0.117 0.000 0.772 303 L CB -0.702 41.248 42.059 -0.181 0.000 0.890 303 L HN 0.128 nan 8.230 nan 0.000 0.437 304 A N -1.041 121.751 122.820 -0.048 0.000 1.878 304 A HA -0.111 4.198 4.320 -0.018 0.000 0.213 304 A C 2.072 179.635 177.584 -0.035 0.000 1.192 304 A CA 0.767 52.788 52.037 -0.028 0.000 0.619 304 A CB -0.500 18.490 19.000 -0.017 0.000 0.837 304 A HN 0.425 nan 8.150 nan 0.000 0.446 305 E N 1.139 121.316 120.200 -0.039 0.000 2.048 305 E HA -0.228 4.112 4.350 -0.018 0.000 0.202 305 E C 1.786 178.357 176.600 -0.047 0.000 1.021 305 E CA 1.653 58.030 56.400 -0.038 0.000 0.825 305 E CB -0.432 29.246 29.700 -0.038 0.000 0.756 305 E HN 0.561 nan 8.360 nan 0.000 0.454 306 N N 0.502 119.168 118.700 -0.055 0.000 2.104 306 N HA -0.198 4.531 4.740 -0.018 0.000 0.190 306 N C 1.993 177.448 175.510 -0.091 0.000 1.024 306 N CA 1.028 54.036 53.050 -0.070 0.000 0.853 306 N CB -0.492 37.955 38.487 -0.067 0.000 1.008 306 N HN 0.184 nan 8.380 nan 0.000 0.424 307 R N 1.045 121.502 120.500 -0.072 0.000 2.159 307 R HA -0.142 4.187 4.340 -0.018 0.000 0.237 307 R C 1.710 177.964 176.300 -0.076 0.000 1.131 307 R CA 1.251 57.310 56.100 -0.068 0.000 0.982 307 R CB 0.042 30.323 30.300 -0.033 0.000 0.868 307 R HN 0.086 nan 8.270 nan 0.000 0.453 308 E N 0.169 120.331 120.200 -0.064 0.000 2.158 308 E HA -0.078 4.262 4.350 -0.018 0.000 0.191 308 E C 1.627 178.183 176.600 -0.074 0.000 0.982 308 E CA 0.874 57.241 56.400 -0.055 0.000 0.823 308 E CB 0.075 29.753 29.700 -0.037 0.000 0.766 308 E HN 0.268 nan 8.360 nan 0.000 0.468 309 I N 0.181 120.693 120.570 -0.097 0.000 2.252 309 I HA -0.184 3.975 4.170 -0.018 0.000 0.245 309 I C 1.751 177.716 176.117 -0.253 0.000 1.102 309 I CA 0.786 62.017 61.300 -0.115 0.000 1.385 309 I CB -0.940 37.001 38.000 -0.099 0.000 1.064 309 I HN 0.180 nan 8.210 nan 0.000 0.414 310 L N 0.670 121.659 121.223 -0.391 0.000 2.465 310 L HA -0.060 4.269 4.340 -0.018 0.000 0.224 310 L C 2.333 179.024 176.870 -0.299 0.000 1.145 310 L CA 1.232 55.690 54.840 -0.636 0.000 0.834 310 L CB -0.988 40.764 42.059 -0.512 0.000 0.944 310 L HN 0.193 nan 8.230 nan 0.000 0.451 311 K N 0.271 120.577 120.400 -0.156 0.000 2.155 311 K HA -0.054 4.255 4.320 -0.018 0.000 0.203 311 K C 0.194 176.779 176.600 -0.025 0.000 1.052 311 K CA 0.866 57.111 56.287 -0.069 0.000 0.948 311 K CB 0.225 32.696 32.500 -0.049 0.000 0.728 311 K HN 0.308 nan 8.250 nan 0.000 0.448 312 E N 2.795 122.989 120.200 -0.011 0.000 2.261 312 E HA 0.155 4.494 4.350 -0.018 0.000 0.239 312 E C -2.418 174.267 176.600 0.141 0.000 0.991 312 E CA -2.003 54.423 56.400 0.042 0.000 0.847 312 E CB 0.995 30.711 29.700 0.026 0.000 1.223 312 E HN 0.264 nan 8.360 nan 0.000 0.446 313 P HA -0.111 nan 4.420 nan 0.000 0.264 313 P C -0.051 177.333 177.300 0.140 0.000 1.173 313 P CA 0.257 63.506 63.100 0.250 0.000 0.761 313 P CB 0.808 32.592 31.700 0.140 0.000 0.794 314 V N 0.570 120.491 119.914 0.012 0.000 3.181 314 V HA 0.834 4.943 4.120 -0.018 0.000 0.314 314 V C -0.483 175.538 176.094 -0.122 0.000 1.173 314 V CA -0.827 61.430 62.300 -0.072 0.000 1.052 314 V CB 1.716 33.391 31.823 -0.246 0.000 1.123 314 V HN 0.958 nan 8.190 nan 0.000 0.454 315 H N -1.289 117.562 119.070 -0.366 0.000 3.016 315 H HA 0.873 5.418 4.556 -0.018 0.000 0.362 315 H C -0.336 174.614 175.328 -0.630 0.000 1.233 315 H CA -0.478 55.282 56.048 -0.480 0.000 1.124 315 H CB 1.712 31.303 29.762 -0.285 0.000 1.850 315 H HN 1.093 nan 8.280 nan 0.000 0.549 316 G N 0.390 108.465 108.800 -1.209 0.000 2.441 316 G HA2 0.500 4.450 3.960 -0.018 0.000 0.334 316 G HA3 0.500 4.450 3.960 -0.018 0.000 0.334 316 G C -1.071 173.386 174.900 -0.738 0.000 1.161 316 G CA -0.506 43.849 45.100 -1.242 0.000 0.935 316 G HN 0.580 nan 8.290 nan 0.000 0.488 317 V N -0.012 119.768 119.914 -0.223 0.000 3.267 317 V HA 0.769 4.878 4.120 -0.018 0.000 0.317 317 V C -0.794 175.313 176.094 0.022 0.000 1.131 317 V CA -0.932 61.313 62.300 -0.093 0.000 1.031 317 V CB 1.650 33.466 31.823 -0.013 0.000 1.159 317 V HN 0.611 nan 8.190 nan 0.000 0.454 318 Y N 0.703 121.179 120.300 0.295 0.000 2.496 318 Y HA 0.502 5.041 4.550 -0.018 0.000 0.325 318 Y C -0.467 175.582 175.900 0.249 0.000 1.271 318 Y CA -0.117 58.150 58.100 0.279 0.000 1.368 318 Y CB 0.820 39.404 38.460 0.207 0.000 1.415 318 Y HN 0.639 nan 8.280 nan 0.000 0.527 319 Y N 1.779 122.269 120.300 0.317 0.000 2.409 319 Y HA 0.477 5.016 4.550 -0.018 0.000 0.339 319 Y C -1.353 174.612 175.900 0.108 0.000 1.033 319 Y CA -1.285 56.900 58.100 0.143 0.000 1.094 319 Y CB 1.168 39.742 38.460 0.191 0.000 1.210 319 Y HN 0.634 nan 8.280 nan 0.000 0.456 320 D N 5.571 125.515 120.400 -0.761 0.000 2.863 320 D HA 0.282 4.912 4.640 -0.018 0.000 0.245 320 D C -2.778 172.970 176.300 -0.920 0.000 1.211 320 D CA -2.396 51.216 54.000 -0.647 0.000 0.888 320 D CB 2.074 42.719 40.800 -0.257 0.000 1.483 320 D HN 0.283 nan 8.370 nan 0.000 0.533 321 P HA -0.121 nan 4.420 nan 0.000 0.226 321 P C 1.129 178.321 177.300 -0.180 0.000 1.146 321 P CA 1.114 64.021 63.100 -0.322 0.000 0.773 321 P CB 0.163 31.822 31.700 -0.069 0.000 0.772 322 S N -2.188 113.400 115.700 -0.187 0.000 2.496 322 S HA 0.057 4.516 4.470 -0.018 0.000 0.224 322 S C 0.720 175.257 174.600 -0.104 0.000 0.996 322 S CA 0.263 58.397 58.200 -0.110 0.000 0.927 322 S CB -0.413 62.734 63.200 -0.088 0.000 0.774 322 S HN 0.143 nan 8.310 nan 0.000 0.524 323 K N 2.323 122.635 120.400 -0.147 0.000 2.270 323 K HA 0.396 4.705 4.320 -0.018 0.000 0.255 323 K C -1.308 175.224 176.600 -0.112 0.000 0.936 323 K CA -0.851 55.367 56.287 -0.114 0.000 0.809 323 K CB 1.143 33.576 32.500 -0.111 0.000 1.131 323 K HN 0.197 nan 8.250 nan 0.000 0.427 324 D N 1.283 121.632 120.400 -0.087 0.000 2.369 324 D HA 0.157 4.786 4.640 -0.018 0.000 0.241 324 D C -0.278 175.936 176.300 -0.143 0.000 1.271 324 D CA -0.370 53.575 54.000 -0.092 0.000 0.942 324 D CB 0.328 41.077 40.800 -0.084 0.000 1.129 324 D HN 0.032 nan 8.370 nan 0.000 0.476 325 L N -0.664 120.441 121.223 -0.197 0.000 2.334 325 L HA 0.522 4.852 4.340 -0.018 0.000 0.272 325 L C -0.397 176.247 176.870 -0.376 0.000 1.020 325 L CA -0.715 53.933 54.840 -0.321 0.000 0.812 325 L CB 1.173 42.980 42.059 -0.420 0.000 1.264 325 L HN 0.369 nan 8.230 nan 0.000 0.439 326 I N 1.305 121.568 120.570 -0.512 0.000 2.582 326 I HA 0.760 4.920 4.170 -0.018 0.000 0.292 326 I C -0.444 175.250 176.117 -0.705 0.000 1.066 326 I CA -0.552 60.378 61.300 -0.616 0.000 1.053 326 I CB 2.160 39.728 38.000 -0.720 0.000 1.241 326 I HN 0.609 nan 8.210 nan 0.000 0.421 327 A N 4.702 127.158 122.820 -0.607 0.000 2.375 327 A HA 0.685 4.994 4.320 -0.018 0.000 0.291 327 A C -0.695 176.763 177.584 -0.211 0.000 1.160 327 A CA -0.521 51.263 52.037 -0.421 0.000 0.747 327 A CB 0.863 19.557 19.000 -0.509 0.000 1.170 327 A HN 0.696 nan 8.150 nan 0.000 0.458 328 E N 2.259 122.420 120.200 -0.065 0.000 2.214 328 E HA 0.696 5.035 4.350 -0.018 0.000 0.274 328 E C -1.228 175.469 176.600 0.162 0.000 0.977 328 E CA -0.532 55.907 56.400 0.065 0.000 0.827 328 E CB 1.484 31.252 29.700 0.113 0.000 1.130 328 E HN 0.727 nan 8.360 nan 0.000 0.394 329 I N 1.771 122.444 120.570 0.172 0.000 2.730 329 I HA 0.367 4.526 4.170 -0.018 0.000 0.298 329 I C -1.776 174.479 176.117 0.230 0.000 1.089 329 I CA -0.494 60.950 61.300 0.240 0.000 1.041 329 I CB 1.947 40.081 38.000 0.223 0.000 1.235 329 I HN 0.554 nan 8.210 nan 0.000 0.423 330 Q N 4.754 124.716 119.800 0.270 0.000 2.421 330 Q HA 0.401 4.730 4.340 -0.018 0.000 0.280 330 Q C -1.445 174.675 176.000 0.201 0.000 1.085 330 Q CA -0.845 55.080 55.803 0.204 0.000 0.807 330 Q CB 2.122 30.928 28.738 0.113 0.000 1.405 330 Q HN 0.487 nan 8.270 nan 0.000 0.419 331 K N 1.688 122.096 120.400 0.013 0.000 2.268 331 K HA 0.188 4.498 4.320 -0.018 0.000 0.276 331 K C -0.119 176.312 176.600 -0.282 0.000 1.080 331 K CA -0.135 55.929 56.287 -0.373 0.000 0.910 331 K CB 0.732 32.862 32.500 -0.616 0.000 1.163 331 K HN 0.545 nan 8.250 nan 0.000 0.465 332 Q N 2.382 122.024 119.800 -0.263 0.000 2.178 332 Q HA 0.167 4.496 4.340 -0.018 0.000 0.195 332 Q C 0.633 176.544 176.000 -0.148 0.000 0.960 332 Q CA 1.126 56.850 55.803 -0.132 0.000 0.843 332 Q CB 0.578 29.280 28.738 -0.059 0.000 0.927 332 Q HN 0.833 nan 8.270 nan 0.000 0.487 333 G N -0.252 108.432 108.800 -0.193 0.000 3.108 333 G HA2 0.324 4.274 3.960 -0.018 0.000 0.268 333 G HA3 0.324 4.274 3.960 -0.018 0.000 0.268 333 G C -0.927 173.830 174.900 -0.238 0.000 1.361 333 G CA -0.513 44.483 45.100 -0.173 0.000 1.047 333 G HN -0.059 nan 8.290 nan 0.000 0.540 334 Q N 0.478 120.175 119.800 -0.171 0.000 2.301 334 Q HA 0.326 4.655 4.340 -0.018 0.000 0.262 334 Q C 1.091 177.007 176.000 -0.140 0.000 1.168 334 Q CA 1.077 56.782 55.803 -0.162 0.000 0.908 334 Q CB 0.471 29.139 28.738 -0.117 0.000 1.348 334 Q HN 1.342 nan 8.270 nan 0.000 0.441 335 G N 2.778 111.476 108.800 -0.171 0.000 2.284 335 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.216 335 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.216 335 G C 0.137 175.009 174.900 -0.046 0.000 1.009 335 G CA -0.379 44.698 45.100 -0.038 0.000 0.625 335 G HN 0.515 nan 8.290 nan 0.000 0.501 336 Q N -0.717 118.960 119.800 -0.205 0.000 2.260 336 Q HA 0.608 4.938 4.340 -0.018 0.000 0.242 336 Q C -0.799 174.994 176.000 -0.345 0.000 0.932 336 Q CA -0.234 55.494 55.803 -0.126 0.000 0.891 336 Q CB 1.131 29.811 28.738 -0.095 0.000 1.222 336 Q HN 0.427 nan 8.270 nan 0.000 0.453 337 W N -0.295 121.057 121.300 0.087 0.000 3.217 337 W HA 0.412 5.061 4.660 -0.018 0.000 0.323 337 W C -0.923 175.688 176.519 0.153 0.000 1.216 337 W CA -0.432 56.996 57.345 0.138 0.000 1.194 337 W CB 1.800 31.390 29.460 0.217 0.000 1.397 337 W HN 0.340 nan 8.180 nan 0.000 0.537 338 T N 1.885 116.658 114.554 0.366 0.000 2.907 338 T HA 0.697 5.037 4.350 -0.018 0.000 0.292 338 T C -1.619 173.260 174.700 0.298 0.000 1.043 338 T CA -0.720 61.517 62.100 0.228 0.000 1.003 338 T CB 1.632 70.566 68.868 0.111 0.000 1.084 338 T HN 0.340 nan 8.240 nan 0.000 0.483 339 Y N -0.034 120.356 120.300 0.150 0.000 2.552 339 Y HA 0.669 5.209 4.550 -0.018 0.000 0.337 339 Y C -1.318 174.639 175.900 0.095 0.000 1.094 339 Y CA -1.263 56.908 58.100 0.119 0.000 1.028 339 Y CB 1.519 40.045 38.460 0.110 0.000 1.321 339 Y HN 0.575 nan 8.280 nan 0.000 0.456 340 Q N 3.605 123.562 119.800 0.263 0.000 2.323 340 Q HA 0.574 4.904 4.340 -0.018 0.000 0.271 340 Q C -1.974 174.131 176.000 0.175 0.000 1.048 340 Q CA -0.908 55.011 55.803 0.193 0.000 0.792 340 Q CB 3.043 31.881 28.738 0.166 0.000 1.280 340 Q HN 0.762 nan 8.270 nan 0.000 0.441 341 I N 3.975 124.632 120.570 0.143 0.000 2.321 341 I HA 0.386 4.545 4.170 -0.018 0.000 0.291 341 I C -0.738 175.361 176.117 -0.030 0.000 0.998 341 I CA -0.528 60.742 61.300 -0.050 0.000 1.227 341 I CB 0.549 38.548 38.000 -0.001 0.000 1.368 341 I HN 0.590 nan 8.210 nan 0.000 0.466 342 Y N 2.842 123.078 120.300 -0.108 0.000 2.588 342 Y HA 0.599 5.139 4.550 -0.018 0.000 0.343 342 Y C 0.161 175.977 175.900 -0.141 0.000 1.065 342 Y CA -0.910 57.127 58.100 -0.105 0.000 1.038 342 Y CB 1.255 39.669 38.460 -0.078 0.000 1.297 342 Y HN 0.472 nan 8.280 nan 0.000 0.467 343 Q N 0.490 120.364 119.800 0.124 0.000 2.352 343 Q HA 0.252 4.582 4.340 -0.018 0.000 0.212 343 Q C -0.418 175.651 176.000 0.116 0.000 0.888 343 Q CA 0.362 56.182 55.803 0.028 0.000 0.934 343 Q CB 0.954 29.668 28.738 -0.040 0.000 1.093 343 Q HN 0.756 nan 8.270 nan 0.000 0.523 344 E N -0.729 119.594 120.200 0.205 0.000 2.449 344 E HA 0.181 4.520 4.350 -0.018 0.000 0.254 344 E C -2.170 174.374 176.600 -0.092 0.000 0.907 344 E CA -2.026 54.418 56.400 0.073 0.000 0.840 344 E CB 1.150 30.860 29.700 0.018 0.000 1.459 344 E HN -0.258 nan 8.360 nan 0.000 0.407 345 P HA -0.152 nan 4.420 nan 0.000 0.208 345 P C 0.580 177.331 177.300 -0.915 0.000 1.180 345 P CA 1.766 64.583 63.100 -0.472 0.000 0.935 345 P CB 0.068 31.635 31.700 -0.222 0.000 0.785 346 F N -2.674 117.056 119.950 -0.368 0.000 2.682 346 F HA 0.198 4.715 4.527 -0.018 0.000 0.308 346 F C 0.877 176.516 175.800 -0.269 0.000 1.093 346 F CA -0.136 57.645 58.000 -0.366 0.000 1.244 346 F CB -0.016 38.862 39.000 -0.203 0.000 1.052 346 F HN -0.411 nan 8.300 nan 0.000 0.573 347 K N 2.407 122.772 120.400 -0.059 0.000 2.165 347 K HA 0.044 4.353 4.320 -0.018 0.000 0.270 347 K C -0.442 176.164 176.600 0.010 0.000 1.091 347 K CA 0.072 56.350 56.287 -0.014 0.000 1.019 347 K CB -0.378 32.135 32.500 0.021 0.000 1.101 347 K HN 0.093 nan 8.250 nan 0.000 0.397 348 N N 1.866 120.548 118.700 -0.029 0.000 2.529 348 N HA 0.127 4.856 4.740 -0.018 0.000 0.278 348 N C 0.879 176.410 175.510 0.035 0.000 1.146 348 N CA -0.132 52.940 53.050 0.037 0.000 0.980 348 N CB 0.923 39.397 38.487 -0.022 0.000 1.124 348 N HN 0.381 nan 8.380 nan 0.000 0.458 349 L N 1.019 122.324 121.223 0.137 0.000 2.749 349 L HA 0.334 4.663 4.340 -0.018 0.000 0.242 349 L C -0.020 177.079 176.870 0.382 0.000 1.103 349 L CA 0.152 55.142 54.840 0.250 0.000 0.906 349 L CB 0.273 42.456 42.059 0.206 0.000 1.228 349 L HN 0.542 nan 8.230 nan 0.000 0.517 350 K N -0.277 120.281 120.400 0.264 0.000 2.738 350 K HA 0.169 4.478 4.320 -0.018 0.000 0.278 350 K C -1.021 175.660 176.600 0.135 0.000 1.069 350 K CA -0.203 56.238 56.287 0.257 0.000 0.942 350 K CB 0.861 33.493 32.500 0.221 0.000 1.381 350 K HN -0.048 nan 8.250 nan 0.000 0.399 351 T N -0.205 114.372 114.554 0.038 0.000 2.927 351 T HA 0.955 5.294 4.350 -0.018 0.000 0.286 351 T C 0.149 174.652 174.700 -0.328 0.000 1.040 351 T CA -0.341 61.694 62.100 -0.109 0.000 1.010 351 T CB 1.909 70.724 68.868 -0.089 0.000 1.177 351 T HN 0.774 nan 8.240 nan 0.000 0.546 352 G N -0.053 108.292 108.800 -0.759 0.000 2.632 352 G HA2 0.538 4.487 3.960 -0.018 0.000 0.292 352 G HA3 0.538 4.487 3.960 -0.018 0.000 0.292 352 G C -1.948 172.515 174.900 -0.727 0.000 1.465 352 G CA -1.003 43.534 45.100 -0.939 0.000 0.824 352 G HN 0.843 nan 8.290 nan 0.000 0.509 353 K N -0.551 119.742 120.400 -0.177 0.000 2.259 353 K HA 0.719 5.028 4.320 -0.018 0.000 0.249 353 K C -1.989 174.808 176.600 0.327 0.000 0.942 353 K CA -1.018 55.324 56.287 0.091 0.000 0.816 353 K CB 2.225 34.762 32.500 0.061 0.000 1.155 353 K HN 0.561 nan 8.250 nan 0.000 0.428 354 Y N 1.836 122.291 120.300 0.260 0.000 2.332 354 Y HA 0.528 5.067 4.550 -0.018 0.000 0.325 354 Y C -1.314 174.741 175.900 0.258 0.000 1.054 354 Y CA -0.364 57.878 58.100 0.238 0.000 1.119 354 Y CB 1.954 40.541 38.460 0.212 0.000 1.168 354 Y HN 0.644 nan 8.280 nan 0.000 0.439 355 A N 6.282 128.851 122.820 -0.418 0.000 2.585 355 A HA 0.412 4.722 4.320 -0.018 0.000 0.281 355 A C -0.304 177.055 177.584 -0.375 0.000 0.945 355 A CA -0.552 51.313 52.037 -0.286 0.000 1.031 355 A CB 0.084 19.035 19.000 -0.081 0.000 1.221 355 A HN 0.664 nan 8.150 nan 0.000 0.496 356 R N 0.789 120.861 120.500 -0.714 0.000 2.210 356 R HA 0.265 4.594 4.340 -0.018 0.000 0.338 356 R C -0.325 175.874 176.300 -0.167 0.000 1.062 356 R CA -0.174 55.728 56.100 -0.329 0.000 0.902 356 R CB 0.713 30.883 30.300 -0.216 0.000 1.050 356 R HN 0.377 nan 8.270 nan 0.000 0.461 357 M N 5.009 124.570 119.600 -0.064 0.000 2.261 357 M HA 0.111 4.580 4.480 -0.018 0.000 0.349 357 M C -0.284 176.025 176.300 0.015 0.000 1.305 357 M CA -0.311 54.994 55.300 0.008 0.000 1.240 357 M CB 0.207 32.811 32.600 0.006 0.000 1.394 357 M HN 0.441 nan 8.290 nan 0.000 0.438 358 R N 3.515 124.043 120.500 0.047 0.000 2.347 358 R HA 0.503 4.832 4.340 -0.018 0.000 0.304 358 R C 0.192 176.516 176.300 0.041 0.000 1.072 358 R CA 0.929 57.059 56.100 0.050 0.000 0.980 358 R CB 0.367 30.718 30.300 0.084 0.000 0.986 358 R HN 0.922 nan 8.270 nan 0.000 0.448 359 G N 1.973 110.782 108.800 0.016 0.000 2.756 359 G HA2 -0.172 3.777 3.960 -0.018 0.000 0.678 359 G HA3 -0.172 3.777 3.960 -0.018 0.000 0.678 359 G C 0.297 175.145 174.900 -0.087 0.000 1.349 359 G CA -0.291 44.801 45.100 -0.012 0.000 0.847 359 G HN 0.794 nan 8.290 nan 0.000 0.548 360 A N -0.216 122.472 122.820 -0.221 0.000 1.897 360 A HA 0.330 4.639 4.320 -0.018 0.000 0.215 360 A C 1.013 178.269 177.584 -0.547 0.000 1.181 360 A CA 2.062 53.819 52.037 -0.466 0.000 0.620 360 A CB -0.241 18.302 19.000 -0.762 0.000 0.821 360 A HN 1.192 nan 8.150 nan 0.000 0.443 361 H N -0.609 118.509 119.070 0.079 0.000 2.689 361 H HA 0.554 5.099 4.556 -0.018 0.000 0.346 361 H C -0.533 174.842 175.328 0.077 0.000 1.037 361 H CA 0.138 56.229 56.048 0.071 0.000 1.234 361 H CB 1.214 31.026 29.762 0.083 0.000 1.572 361 H HN 0.351 nan 8.280 nan 0.000 0.524 362 T N 0.319 114.961 114.554 0.147 0.000 2.618 362 T HA 0.474 4.814 4.350 -0.018 0.000 0.293 362 T C -0.448 174.279 174.700 0.044 0.000 1.093 362 T CA -1.105 61.049 62.100 0.090 0.000 1.061 362 T CB 1.913 70.826 68.868 0.076 0.000 1.498 362 T HN 0.672 nan 8.240 nan 0.000 0.494 363 N N -1.511 117.183 118.700 -0.010 0.000 2.610 363 N HA 0.370 5.100 4.740 -0.018 0.000 0.264 363 N C -0.233 175.286 175.510 0.014 0.000 1.348 363 N CA -0.797 52.234 53.050 -0.032 0.000 0.819 363 N CB 0.548 38.943 38.487 -0.153 0.000 1.521 363 N HN 0.460 nan 8.380 nan 0.000 0.497 364 D N -0.041 120.425 120.400 0.109 0.000 2.133 364 D HA -0.134 4.495 4.640 -0.018 0.000 0.195 364 D C 1.647 178.010 176.300 0.105 0.000 0.997 364 D CA 1.439 55.604 54.000 0.274 0.000 0.840 364 D CB -0.167 40.829 40.800 0.327 0.000 0.947 364 D HN 0.357 nan 8.370 nan 0.000 0.452 365 V N 1.283 121.109 119.914 -0.147 0.000 2.282 365 V HA -0.287 3.822 4.120 -0.018 0.000 0.249 365 V C 2.402 178.320 176.094 -0.293 0.000 1.057 365 V CA 1.799 63.909 62.300 -0.316 0.000 1.032 365 V CB -0.471 30.884 31.823 -0.780 0.000 0.645 365 V HN 0.162 nan 8.190 nan 0.000 0.447 366 K N -0.334 119.878 120.400 -0.313 0.000 2.002 366 K HA -0.191 4.118 4.320 -0.018 0.000 0.209 366 K C 2.329 178.868 176.600 -0.102 0.000 1.048 366 K CA 1.632 57.834 56.287 -0.141 0.000 0.930 366 K CB -0.276 32.172 32.500 -0.088 0.000 0.714 366 K HN 0.514 nan 8.250 nan 0.000 0.438 367 Q N 0.428 120.204 119.800 -0.039 0.000 2.226 367 Q HA -0.165 4.164 4.340 -0.018 0.000 0.204 367 Q C 2.117 177.830 176.000 -0.478 0.000 0.975 367 Q CA 0.893 56.688 55.803 -0.014 0.000 0.866 367 Q CB -0.086 28.862 28.738 0.350 0.000 0.915 367 Q HN 0.185 nan 8.270 nan 0.000 0.440 368 L N 0.263 121.098 121.223 -0.647 0.000 2.027 368 L HA -0.124 4.205 4.340 -0.018 0.000 0.206 368 L C 2.150 178.583 176.870 -0.728 0.000 1.074 368 L CA 1.920 56.145 54.840 -1.024 0.000 0.745 368 L CB -0.832 40.819 42.059 -0.681 0.000 0.898 368 L HN 0.043 nan 8.230 nan 0.000 0.433 369 T N -0.233 114.030 114.554 -0.486 0.000 2.737 369 T HA -0.217 4.122 4.350 -0.018 0.000 0.269 369 T C 1.652 176.100 174.700 -0.419 0.000 1.040 369 T CA 1.866 63.717 62.100 -0.414 0.000 1.142 369 T CB -0.256 68.536 68.868 -0.128 0.000 0.861 369 T HN 0.500 nan 8.240 nan 0.000 0.456 370 E N 1.010 120.986 120.200 -0.373 0.000 2.077 370 E HA -0.064 4.276 4.350 -0.018 0.000 0.193 370 E C 2.605 178.750 176.600 -0.760 0.000 0.989 370 E CA 1.012 57.177 56.400 -0.391 0.000 0.800 370 E CB -0.242 29.363 29.700 -0.158 0.000 0.746 370 E HN 0.496 nan 8.360 nan 0.000 0.452 371 A N 1.147 123.380 122.820 -0.978 0.000 1.902 371 A HA -0.149 4.161 4.320 -0.018 0.000 0.217 371 A C 2.546 179.692 177.584 -0.728 0.000 1.181 371 A CA 1.231 52.627 52.037 -1.068 0.000 0.623 371 A CB -0.727 17.776 19.000 -0.828 0.000 0.818 371 A HN 0.117 nan 8.150 nan 0.000 0.443 372 V N -0.283 119.208 119.914 -0.705 0.000 2.332 372 V HA -0.349 3.761 4.120 -0.018 0.000 0.248 372 V C 2.660 178.447 176.094 -0.512 0.000 1.055 372 V CA 2.382 64.228 62.300 -0.757 0.000 1.038 372 V CB -0.952 30.190 31.823 -1.134 0.000 0.651 372 V HN 0.647 nan 8.190 nan 0.000 0.450 373 Q N -0.255 119.268 119.800 -0.460 0.000 2.050 373 Q HA -0.242 4.087 4.340 -0.018 0.000 0.202 373 Q C 2.474 178.329 176.000 -0.242 0.000 0.980 373 Q CA 1.996 57.623 55.803 -0.292 0.000 0.840 373 Q CB -0.260 28.331 28.738 -0.244 0.000 0.898 373 Q HN 0.557 nan 8.270 nan 0.000 0.424 374 K N 0.557 120.750 120.400 -0.345 0.000 2.063 374 K HA -0.184 4.125 4.320 -0.018 0.000 0.208 374 K C 1.891 178.367 176.600 -0.207 0.000 1.048 374 K CA 1.345 57.474 56.287 -0.264 0.000 0.928 374 K CB -0.120 32.156 32.500 -0.373 0.000 0.713 374 K HN 0.213 nan 8.250 nan 0.000 0.442 375 I N 0.679 121.066 120.570 -0.304 0.000 2.233 375 I HA -0.232 3.927 4.170 -0.018 0.000 0.243 375 I C 2.222 178.285 176.117 -0.091 0.000 1.093 375 I CA 1.270 62.396 61.300 -0.290 0.000 1.380 375 I CB -0.455 37.275 38.000 -0.450 0.000 1.067 375 I HN 0.201 nan 8.210 nan 0.000 0.413 376 T N 0.241 114.795 114.554 -0.000 0.000 2.624 376 T HA -0.237 4.102 4.350 -0.018 0.000 0.268 376 T C 1.900 176.601 174.700 0.002 0.000 1.041 376 T CA 2.330 64.463 62.100 0.055 0.000 1.159 376 T CB -0.500 68.391 68.868 0.038 0.000 0.863 376 T HN 0.369 nan 8.240 nan 0.000 0.434 377 T N 1.336 115.871 114.554 -0.032 0.000 2.643 377 T HA -0.124 4.216 4.350 -0.018 0.000 0.264 377 T C 1.960 176.637 174.700 -0.038 0.000 1.045 377 T CA 1.570 63.654 62.100 -0.027 0.000 1.155 377 T CB -0.386 68.464 68.868 -0.030 0.000 0.863 377 T HN 0.594 nan 8.240 nan 0.000 0.420 378 E N 1.008 121.179 120.200 -0.049 0.000 2.171 378 E HA -0.198 4.142 4.350 -0.018 0.000 0.197 378 E C 2.271 178.793 176.600 -0.129 0.000 0.997 378 E CA 1.623 57.981 56.400 -0.070 0.000 0.810 378 E CB -0.148 29.533 29.700 -0.032 0.000 0.738 378 E HN 0.568 nan 8.360 nan 0.000 0.467 379 S N 0.122 115.791 115.700 -0.052 0.000 2.406 379 S HA -0.067 4.392 4.470 -0.018 0.000 0.228 379 S C 2.074 176.671 174.600 -0.005 0.000 1.020 379 S CA 0.643 58.858 58.200 0.026 0.000 0.965 379 S CB -0.381 62.966 63.200 0.245 0.000 0.798 379 S HN 0.371 nan 8.310 nan 0.000 0.488 380 I N 1.464 122.029 120.570 -0.008 0.000 2.454 380 I HA -0.109 4.050 4.170 -0.018 0.000 0.254 380 I C 2.200 178.276 176.117 -0.069 0.000 1.156 380 I CA 0.855 62.151 61.300 -0.006 0.000 1.433 380 I CB -0.202 37.802 38.000 0.007 0.000 1.082 380 I HN 0.253 nan 8.210 nan 0.000 0.432 381 V N 0.765 120.606 119.914 -0.122 0.000 2.379 381 V HA -0.217 3.892 4.120 -0.018 0.000 0.245 381 V C 2.171 178.110 176.094 -0.258 0.000 1.044 381 V CA 1.598 63.812 62.300 -0.144 0.000 1.036 381 V CB -0.282 31.467 31.823 -0.124 0.000 0.664 381 V HN 0.297 nan 8.190 nan 0.000 0.453 382 I N -1.470 118.809 120.570 -0.485 0.000 2.277 382 I HA -0.149 4.010 4.170 -0.018 0.000 0.243 382 I C 2.116 177.704 176.117 -0.882 0.000 1.094 382 I CA 1.558 62.342 61.300 -0.861 0.000 1.393 382 I CB -0.199 36.798 38.000 -1.672 0.000 1.078 382 I HN 0.380 nan 8.210 nan 0.000 0.417 383 W N 0.033 121.195 121.300 -0.230 0.000 2.975 383 W HA 0.383 5.033 4.660 -0.017 0.000 0.316 383 W C 1.476 177.905 176.519 -0.150 0.000 1.131 383 W CA 0.611 57.768 57.345 -0.314 0.000 1.624 383 W CB -0.381 28.761 29.460 -0.530 0.000 1.038 383 W HN 0.301 nan 8.180 nan 0.000 0.571 384 G N 2.516 111.338 108.800 0.037 0.000 2.160 384 G HA2 -0.306 3.644 3.960 -0.018 0.000 0.251 384 G HA3 -0.306 3.644 3.960 -0.018 0.000 0.251 384 G C 0.120 175.065 174.900 0.075 0.000 1.008 384 G CA 0.875 46.002 45.100 0.044 0.000 0.724 384 G HN 0.355 nan 8.290 nan 0.000 0.514 385 K N -1.188 119.274 120.400 0.103 0.000 2.542 385 K HA 0.648 4.957 4.320 -0.018 0.000 0.259 385 K C -0.661 175.986 176.600 0.078 0.000 0.932 385 K CA -0.507 55.832 56.287 0.086 0.000 0.820 385 K CB 1.545 34.101 32.500 0.094 0.000 1.345 385 K HN 0.349 nan 8.250 nan 0.000 0.432 386 T N 2.357 116.944 114.554 0.055 0.000 2.869 386 T HA 0.382 4.721 4.350 -0.018 0.000 0.295 386 T C -1.902 172.776 174.700 -0.037 0.000 0.987 386 T CA -1.213 60.907 62.100 0.034 0.000 1.109 386 T CB 0.536 69.448 68.868 0.073 0.000 0.932 386 T HN 0.578 nan 8.240 nan 0.000 0.518 387 P HA 0.382 nan 4.420 nan 0.000 0.279 387 P C -0.861 176.191 177.300 -0.413 0.000 1.276 387 P CA -0.781 62.130 63.100 -0.316 0.000 0.801 387 P CB 0.966 32.396 31.700 -0.451 0.000 1.127 388 K N 0.396 120.570 120.400 -0.377 0.000 2.174 388 K HA 0.410 4.720 4.320 -0.018 0.000 0.275 388 K C -0.339 176.008 176.600 -0.422 0.000 1.015 388 K CA -0.159 55.971 56.287 -0.262 0.000 0.933 388 K CB 0.384 32.785 32.500 -0.164 0.000 1.025 388 K HN 0.348 nan 8.250 nan 0.000 0.463 389 F N 1.225 121.121 119.950 -0.090 0.000 2.507 389 F HA 0.380 4.896 4.527 -0.018 0.000 0.327 389 F C 0.245 176.044 175.800 -0.002 0.000 1.068 389 F CA -0.747 57.202 58.000 -0.084 0.000 0.965 389 F CB 1.604 40.530 39.000 -0.123 0.000 1.192 389 F HN 0.132 nan 8.300 nan 0.000 0.476 390 K N 3.989 124.496 120.400 0.179 0.000 2.604 390 K HA 0.553 4.862 4.320 -0.018 0.000 0.247 390 K C -1.591 175.098 176.600 0.147 0.000 0.956 390 K CA -0.393 55.979 56.287 0.141 0.000 0.896 390 K CB 1.623 34.150 32.500 0.046 0.000 1.131 390 K HN 0.462 nan 8.250 nan 0.000 0.440 391 L N 3.302 124.646 121.223 0.203 0.000 2.346 391 L HA 0.525 4.855 4.340 -0.018 0.000 0.274 391 L C -2.021 174.928 176.870 0.132 0.000 1.007 391 L CA -2.294 52.606 54.840 0.099 0.000 0.818 391 L CB 1.672 43.666 42.059 -0.109 0.000 1.284 391 L HN 0.373 nan 8.230 nan 0.000 0.424 392 P HA 0.167 nan 4.420 nan 0.000 0.225 392 P C -0.684 176.761 177.300 0.241 0.000 1.768 392 P CA 0.439 63.599 63.100 0.101 0.000 0.943 392 P CB 0.136 31.899 31.700 0.105 0.000 1.936 393 I N -0.736 120.082 120.570 0.413 0.000 2.680 393 I HA 0.249 4.409 4.170 -0.018 0.000 0.291 393 I C -0.976 175.474 176.117 0.555 0.000 1.244 393 I CA -1.017 60.515 61.300 0.386 0.000 1.042 393 I CB 2.692 40.773 38.000 0.135 0.000 1.277 393 I HN -0.136 nan 8.210 nan 0.000 0.423 394 Q N 5.677 125.642 119.800 0.276 0.000 2.337 394 Q HA 0.152 4.482 4.340 -0.018 0.000 0.270 394 Q C 0.572 176.698 176.000 0.209 0.000 1.002 394 Q CA -0.097 55.666 55.803 -0.066 0.000 0.888 394 Q CB 1.343 29.974 28.738 -0.177 0.000 1.222 394 Q HN 0.571 nan 8.270 nan 0.000 0.400 395 K N 1.580 122.059 120.400 0.132 0.000 2.160 395 K HA -0.258 4.051 4.320 -0.018 0.000 0.206 395 K C 1.530 178.312 176.600 0.303 0.000 1.047 395 K CA 1.434 57.899 56.287 0.297 0.000 0.930 395 K CB 0.142 32.619 32.500 -0.037 0.000 0.720 395 K HN 0.442 nan 8.250 nan 0.000 0.450 396 E N 0.069 120.348 120.200 0.131 0.000 2.216 396 E HA -0.058 4.281 4.350 -0.018 0.000 0.192 396 E C 1.484 178.160 176.600 0.127 0.000 0.988 396 E CA 1.150 57.613 56.400 0.105 0.000 0.834 396 E CB 0.020 29.732 29.700 0.020 0.000 0.772 396 E HN 0.164 nan 8.360 nan 0.000 0.479 397 T N 0.481 115.124 114.554 0.149 0.000 2.614 397 T HA -0.177 4.162 4.350 -0.018 0.000 0.263 397 T C 1.419 176.248 174.700 0.214 0.000 1.055 397 T CA 1.312 63.489 62.100 0.129 0.000 1.162 397 T CB -0.742 68.194 68.868 0.112 0.000 0.863 397 T HN 0.434 nan 8.240 nan 0.000 0.414 398 W N 2.319 123.730 121.300 0.185 0.000 2.302 398 W HA -0.225 4.424 4.660 -0.018 0.000 0.320 398 W C 2.181 178.972 176.519 0.453 0.000 1.241 398 W CA 1.967 59.485 57.345 0.289 0.000 1.264 398 W CB -0.349 29.279 29.460 0.279 0.000 1.154 398 W HN 0.416 nan 8.180 nan 0.000 0.483 399 E N -0.548 119.856 120.200 0.340 0.000 2.267 399 E HA -0.196 4.143 4.350 -0.018 0.000 0.197 399 E C 1.938 178.352 176.600 -0.309 0.000 0.998 399 E CA 1.821 58.253 56.400 0.054 0.000 0.830 399 E CB -0.164 29.661 29.700 0.209 0.000 0.751 399 E HN 0.082 nan 8.360 nan 0.000 0.491 400 T N 0.337 114.825 114.554 -0.111 0.000 2.896 400 T HA -0.119 4.220 4.350 -0.018 0.000 0.263 400 T C 1.080 175.700 174.700 -0.133 0.000 1.050 400 T CA 0.934 62.957 62.100 -0.127 0.000 1.140 400 T CB -0.250 68.599 68.868 -0.031 0.000 0.877 400 T HN 0.443 nan 8.240 nan 0.000 0.457 401 W N 1.479 122.577 121.300 -0.336 0.000 2.413 401 W HA -0.080 4.569 4.660 -0.018 0.000 0.315 401 W C 2.182 178.483 176.519 -0.362 0.000 1.186 401 W CA 0.865 57.992 57.345 -0.363 0.000 1.326 401 W CB -0.484 28.734 29.460 -0.404 0.000 1.153 401 W HN 0.444 nan 8.180 nan 0.000 0.489 402 W N 2.785 123.690 121.300 -0.658 0.000 2.421 402 W HA -0.153 4.497 4.660 -0.018 0.000 0.270 402 W C 1.792 178.079 176.519 -0.386 0.000 1.233 402 W CA 2.059 59.011 57.345 -0.654 0.000 1.226 402 W CB -1.618 27.490 29.460 -0.587 0.000 1.121 402 W HN -0.059 nan 8.180 nan 0.000 0.579 403 T N -1.473 112.600 114.554 -0.800 0.000 2.978 403 T HA -0.095 4.244 4.350 -0.018 0.000 0.262 403 T C 1.525 176.005 174.700 -0.366 0.000 1.063 403 T CA 1.200 62.886 62.100 -0.689 0.000 1.140 403 T CB -0.316 68.076 68.868 -0.794 0.000 0.886 403 T HN -0.021 nan 8.240 nan 0.000 0.470 404 E N 0.293 120.280 120.200 -0.356 0.000 2.170 404 E HA 0.105 4.444 4.350 -0.018 0.000 0.191 404 E C 0.275 176.731 176.600 -0.240 0.000 0.981 404 E CA 0.122 56.380 56.400 -0.236 0.000 0.830 404 E CB -0.344 29.248 29.700 -0.179 0.000 0.775 404 E HN 0.550 nan 8.360 nan 0.000 0.470 405 Y N 1.756 121.608 120.300 -0.746 0.000 2.497 405 Y HA -0.066 4.473 4.550 -0.018 0.000 0.334 405 Y C 0.949 176.527 175.900 -0.537 0.000 1.199 405 Y CA -1.100 56.396 58.100 -1.006 0.000 1.425 405 Y CB 0.276 37.682 38.460 -1.756 0.000 1.291 405 Y HN 0.033 nan 8.280 nan 0.000 0.562 406 W N 2.094 123.090 121.300 -0.506 0.000 2.678 406 W HA 0.171 4.821 4.660 -0.018 0.000 0.256 406 W C -0.129 176.076 176.519 -0.523 0.000 1.280 406 W CA -0.189 56.895 57.345 -0.436 0.000 1.345 406 W CB -0.335 28.941 29.460 -0.306 0.000 1.118 406 W HN 0.278 nan 8.180 nan 0.000 0.629 407 Q N 1.312 120.431 119.800 -1.136 0.000 2.227 407 Q HA 0.476 4.806 4.340 -0.018 0.000 0.245 407 Q C -0.114 175.677 176.000 -0.347 0.000 0.926 407 Q CA -0.267 55.159 55.803 -0.629 0.000 0.895 407 Q CB 1.575 29.853 28.738 -0.767 0.000 1.230 407 Q HN 0.119 nan 8.270 nan 0.000 0.450 408 A N 1.614 124.355 122.820 -0.132 0.000 2.450 408 A HA 0.414 4.723 4.320 -0.018 0.000 0.255 408 A C 0.122 177.730 177.584 0.040 0.000 1.096 408 A CA 0.250 52.271 52.037 -0.026 0.000 0.778 408 A CB 0.425 19.419 19.000 -0.009 0.000 1.031 408 A HN 0.595 nan 8.150 nan 0.000 0.494 409 T N 1.304 115.931 114.554 0.123 0.000 2.868 409 T HA 0.606 4.946 4.350 -0.018 0.000 0.306 409 T C -1.950 172.984 174.700 0.391 0.000 1.224 409 T CA -0.290 61.964 62.100 0.257 0.000 1.012 409 T CB 0.900 69.969 68.868 0.335 0.000 1.221 409 T HN 1.066 nan 8.240 nan 0.000 0.499 410 W N 4.231 125.640 121.300 0.182 0.000 3.275 410 W HA 0.669 5.318 4.660 -0.018 0.000 0.306 410 W C -2.506 173.954 176.519 -0.099 0.000 1.259 410 W CA -0.945 56.452 57.345 0.086 0.000 1.194 410 W CB 1.096 30.527 29.460 -0.048 0.000 1.375 410 W HN 0.529 nan 8.180 nan 0.000 0.564 411 I N 5.282 125.109 120.570 -1.238 0.000 2.533 411 I HA 0.323 4.482 4.170 -0.018 0.000 0.290 411 I C -2.026 173.001 176.117 -1.817 0.000 1.056 411 I CA -2.430 57.985 61.300 -1.476 0.000 1.057 411 I CB 1.409 38.377 38.000 -1.720 0.000 1.240 411 I HN 0.164 nan 8.210 nan 0.000 0.423 412 P HA 0.065 nan 4.420 nan 0.000 0.288 412 P C -0.299 176.869 177.300 -0.220 0.000 1.291 412 P CA -0.467 62.068 63.100 -0.941 0.000 0.766 412 P CB 0.421 31.878 31.700 -0.406 0.000 1.242 413 E N 0.884 121.096 120.200 0.020 0.000 2.868 413 E HA -0.032 4.307 4.350 -0.018 0.000 0.246 413 E C -1.036 175.678 176.600 0.191 0.000 0.962 413 E CA 0.466 56.920 56.400 0.089 0.000 0.955 413 E CB -0.428 29.311 29.700 0.064 0.000 0.903 413 E HN 0.301 nan 8.360 nan 0.000 0.524 414 W N 3.819 125.065 121.300 -0.091 0.000 3.274 414 W HA 0.508 5.158 4.660 -0.018 0.000 0.327 414 W C -1.150 175.352 176.519 -0.029 0.000 1.172 414 W CA -0.817 56.490 57.345 -0.062 0.000 1.217 414 W CB 0.439 29.796 29.460 -0.172 0.000 1.376 414 W HN 0.394 nan 8.180 nan 0.000 0.507 415 E N 1.739 121.948 120.200 0.016 0.000 2.264 415 E HA 0.502 4.841 4.350 -0.018 0.000 0.260 415 E C -1.303 175.387 176.600 0.150 0.000 0.961 415 E CA -1.101 55.246 56.400 -0.089 0.000 0.834 415 E CB 2.469 32.154 29.700 -0.025 0.000 1.230 415 E HN 0.248 nan 8.360 nan 0.000 0.412 416 F N 1.190 121.108 119.950 -0.054 0.000 2.370 416 F HA 0.438 4.954 4.527 -0.018 0.000 0.324 416 F C -0.525 175.321 175.800 0.076 0.000 1.116 416 F CA -0.589 57.454 58.000 0.073 0.000 1.123 416 F CB 1.172 40.189 39.000 0.028 0.000 1.238 416 F HN 0.090 nan 8.300 nan 0.000 0.536 417 V N 6.135 125.490 119.914 -0.930 0.000 2.752 417 V HA 0.308 4.417 4.120 -0.018 0.000 0.302 417 V C -1.650 173.859 176.094 -0.975 0.000 1.133 417 V CA -0.759 61.134 62.300 -0.678 0.000 0.919 417 V CB 1.559 33.232 31.823 -0.249 0.000 1.026 417 V HN 0.872 nan 8.190 nan 0.000 0.429 418 N N 3.999 122.312 118.700 -0.644 0.000 2.419 418 N HA 0.560 5.289 4.740 -0.018 0.000 0.264 418 N C -0.913 174.503 175.510 -0.156 0.000 1.031 418 N CA 0.414 53.246 53.050 -0.363 0.000 0.951 418 N CB 1.588 40.011 38.487 -0.107 0.000 1.101 418 N HN 0.925 nan 8.380 nan 0.000 0.488 419 T N 3.976 118.472 114.554 -0.096 0.000 4.328 419 T HA 0.308 4.647 4.350 -0.018 0.000 0.356 419 T C -3.105 171.593 174.700 -0.003 0.000 0.889 419 T CA -0.892 61.188 62.100 -0.034 0.000 0.998 419 T CB 0.833 69.684 68.868 -0.027 0.000 1.122 419 T HN 0.228 nan 8.240 nan 0.000 0.467 420 P HA 0.359 nan 4.420 nan 0.000 0.272 420 P C -2.347 174.961 177.300 0.013 0.000 1.230 420 P CA -0.964 62.150 63.100 0.022 0.000 0.788 420 P CB 0.149 31.864 31.700 0.026 0.000 0.949 421 P HA 0.171 nan 4.420 nan 0.000 0.274 421 P C -0.969 176.356 177.300 0.042 0.000 1.231 421 P CA 0.098 63.213 63.100 0.025 0.000 0.790 421 P CB 0.559 32.267 31.700 0.014 0.000 0.951 422 L N 1.592 122.850 121.223 0.058 0.000 2.344 422 L HA 0.375 4.704 4.340 -0.018 0.000 0.272 422 L C 0.382 177.303 176.870 0.086 0.000 1.035 422 L CA -1.022 53.869 54.840 0.085 0.000 0.807 422 L CB 1.675 43.792 42.059 0.096 0.000 1.237 422 L HN 0.147 nan 8.230 nan 0.000 0.442 423 V N 2.878 122.869 119.914 0.128 0.000 2.546 423 V HA 0.498 4.607 4.120 -0.018 0.000 0.284 423 V C 0.077 176.187 176.094 0.025 0.000 1.050 423 V CA -0.442 61.935 62.300 0.129 0.000 0.981 423 V CB 1.336 33.268 31.823 0.182 0.000 0.990 423 V HN 0.926 nan 8.190 nan 0.000 0.474 424 K N 3.869 124.231 120.400 -0.064 0.000 2.625 424 K HA 0.570 4.879 4.320 -0.018 0.000 0.284 424 K C -1.898 174.540 176.600 -0.271 0.000 0.984 424 K CA -1.085 55.082 56.287 -0.200 0.000 0.865 424 K CB 1.343 33.638 32.500 -0.341 0.000 1.468 424 K HN 0.338 nan 8.250 nan 0.000 0.407 425 L N 1.512 122.594 121.223 -0.236 0.000 2.331 425 L HA 0.285 4.615 4.340 -0.018 0.000 0.278 425 L C 0.015 176.749 176.870 -0.227 0.000 1.106 425 L CA -0.568 54.166 54.840 -0.176 0.000 0.824 425 L CB 0.256 42.219 42.059 -0.159 0.000 1.142 425 L HN 0.652 nan 8.230 nan 0.000 0.443 426 W N 3.239 124.480 121.300 -0.098 0.000 3.256 426 W HA 0.131 4.780 4.660 -0.018 0.000 0.269 426 W C -0.018 176.617 176.519 0.194 0.000 1.310 426 W CA -0.244 57.133 57.345 0.054 0.000 1.673 426 W CB -0.463 29.073 29.460 0.126 0.000 1.115 426 W HN 0.505 nan 8.180 nan 0.000 0.686 427 Y N -3.183 117.214 120.300 0.162 0.000 2.891 427 Y HA 0.480 5.020 4.550 -0.018 0.000 0.361 427 Y C -1.381 174.571 175.900 0.087 0.000 1.255 427 Y CA -2.161 56.005 58.100 0.110 0.000 1.103 427 Y CB 0.379 38.911 38.460 0.119 0.000 1.454 427 Y HN -0.121 nan 8.280 nan 0.000 0.449 428 Q N 2.422 122.398 119.800 0.294 0.000 2.371 428 Q HA 0.464 4.794 4.340 -0.018 0.000 0.244 428 Q C -1.352 174.786 176.000 0.230 0.000 0.882 428 Q CA -0.735 55.161 55.803 0.155 0.000 0.866 428 Q CB 2.644 31.425 28.738 0.071 0.000 1.399 428 Q HN 0.645 nan 8.270 nan 0.000 0.432 429 L N 1.199 122.569 121.223 0.245 0.000 2.492 429 L HA 0.119 4.448 4.340 -0.018 0.000 0.280 429 L C 0.728 177.679 176.870 0.135 0.000 1.240 429 L CA 0.136 55.083 54.840 0.178 0.000 0.831 429 L CB 0.117 42.251 42.059 0.126 0.000 1.100 429 L HN 0.470 nan 8.230 nan 0.000 0.505 430 E N 1.195 121.492 120.200 0.160 0.000 2.313 430 E HA 0.132 4.471 4.350 -0.018 0.000 0.272 430 E C 0.406 177.142 176.600 0.227 0.000 1.038 430 E CA -0.279 56.247 56.400 0.210 0.000 0.863 430 E CB 1.464 31.342 29.700 0.295 0.000 1.060 430 E HN 0.407 nan 8.360 nan 0.000 0.402 431 K N 0.835 121.344 120.400 0.183 0.000 2.116 431 K HA -0.048 4.262 4.320 -0.018 0.000 0.203 431 K C 0.310 177.084 176.600 0.289 0.000 1.052 431 K CA 0.872 57.258 56.287 0.164 0.000 0.952 431 K CB 0.271 32.827 32.500 0.092 0.000 0.729 431 K HN 0.271 nan 8.250 nan 0.000 0.446 432 E N 0.192 120.547 120.200 0.260 0.000 2.227 432 E HA 0.225 4.564 4.350 -0.018 0.000 0.268 432 E C -2.689 173.808 176.600 -0.172 0.000 0.907 432 E CA -2.778 53.714 56.400 0.152 0.000 0.786 432 E CB 1.411 31.137 29.700 0.042 0.000 1.191 432 E HN -0.129 nan 8.360 nan 0.000 0.411 433 P HA 0.005 nan 4.420 nan 0.000 0.265 433 P C -0.252 176.790 177.300 -0.430 0.000 1.193 433 P CA -0.017 62.415 63.100 -1.113 0.000 0.765 433 P CB 0.395 31.621 31.700 -0.791 0.000 0.823 434 I N 3.509 123.891 120.570 -0.314 0.000 2.533 434 I HA 0.030 4.190 4.170 -0.018 0.000 0.284 434 I C 0.803 176.870 176.117 -0.083 0.000 1.109 434 I CA -0.442 60.790 61.300 -0.114 0.000 1.412 434 I CB 0.215 38.197 38.000 -0.031 0.000 1.396 434 I HN 0.091 nan 8.210 nan 0.000 0.543 435 V N 5.033 124.914 119.914 -0.054 0.000 2.614 435 V HA 0.431 4.540 4.120 -0.018 0.000 0.291 435 V C 1.111 177.195 176.094 -0.016 0.000 1.049 435 V CA -0.222 62.056 62.300 -0.036 0.000 1.038 435 V CB 0.568 32.375 31.823 -0.027 0.000 0.980 435 V HN 1.103 nan 8.190 nan 0.000 0.481 436 G N 3.244 112.037 108.800 -0.010 0.000 2.370 436 G HA2 0.202 4.151 3.960 -0.018 0.000 0.295 436 G HA3 0.202 4.151 3.960 -0.018 0.000 0.295 436 G C -0.056 174.851 174.900 0.011 0.000 1.045 436 G CA 0.189 45.288 45.100 0.000 0.000 1.199 436 G HN 1.830 nan 8.290 nan 0.000 0.513 437 A N 0.068 122.899 122.820 0.018 0.000 2.488 437 A HA 0.761 5.071 4.320 -0.018 0.000 0.295 437 A C -0.072 177.549 177.584 0.062 0.000 1.045 437 A CA 0.049 52.112 52.037 0.044 0.000 0.703 437 A CB 1.127 20.156 19.000 0.048 0.000 1.271 437 A HN 0.912 nan 8.150 nan 0.000 0.400 438 E N 1.517 121.764 120.200 0.079 0.000 2.493 438 E HA 0.210 4.550 4.350 -0.018 0.000 0.255 438 E C -0.451 176.225 176.600 0.126 0.000 0.999 438 E CA 0.527 56.955 56.400 0.047 0.000 0.934 438 E CB 0.353 30.068 29.700 0.025 0.000 0.940 438 E HN 0.504 nan 8.360 nan 0.000 0.473 439 T N 5.558 120.153 114.554 0.068 0.000 2.744 439 T HA 0.294 4.633 4.350 -0.018 0.000 0.291 439 T C -0.746 174.072 174.700 0.197 0.000 0.957 439 T CA -0.348 61.873 62.100 0.202 0.000 1.002 439 T CB 0.089 69.094 68.868 0.228 0.000 0.919 439 T HN 0.231 nan 8.240 nan 0.000 0.468 440 F N 2.515 122.563 119.950 0.164 0.000 2.410 440 F HA 0.403 4.919 4.527 -0.018 0.000 0.349 440 F C -0.147 175.794 175.800 0.235 0.000 1.117 440 F CA -1.187 56.932 58.000 0.198 0.000 1.104 440 F CB 0.791 39.806 39.000 0.025 0.000 1.122 440 F HN 0.490 nan 8.300 nan 0.000 0.483 441 Y N 3.384 123.810 120.300 0.210 0.000 2.593 441 Y HA 0.438 4.977 4.550 -0.018 0.000 0.331 441 Y C 0.164 176.165 175.900 0.168 0.000 0.986 441 Y CA -1.266 56.914 58.100 0.134 0.000 1.262 441 Y CB 0.592 39.087 38.460 0.060 0.000 1.098 441 Y HN 0.384 nan 8.280 nan 0.000 0.506 442 V N -0.271 119.775 119.914 0.220 0.000 2.973 442 V HA 0.869 4.979 4.120 -0.018 0.000 0.314 442 V C -0.437 175.726 176.094 0.116 0.000 1.066 442 V CA -0.387 62.032 62.300 0.198 0.000 1.021 442 V CB 2.059 33.972 31.823 0.150 0.000 1.076 442 V HN 0.580 nan 8.190 nan 0.000 0.462 443 D N -0.602 119.865 120.400 0.111 0.000 2.913 443 D HA 0.655 5.284 4.640 -0.018 0.000 0.293 443 D C -0.495 175.850 176.300 0.076 0.000 1.238 443 D CA 0.582 54.624 54.000 0.070 0.000 0.738 443 D CB 1.272 42.091 40.800 0.032 0.000 1.254 443 D HN 1.260 nan 8.370 nan 0.000 0.429 444 G N -0.891 107.948 108.800 0.064 0.000 2.550 444 G HA2 0.938 4.887 3.960 -0.018 0.000 0.293 444 G HA3 0.938 4.887 3.960 -0.018 0.000 0.293 444 G C -1.658 173.281 174.900 0.065 0.000 1.402 444 G CA 0.081 45.221 45.100 0.067 0.000 0.784 444 G HN 1.119 nan 8.290 nan 0.000 0.482 445 A N -1.734 121.126 122.820 0.066 0.000 2.567 445 A HA 1.038 5.347 4.320 -0.018 0.000 0.291 445 A C -0.738 176.883 177.584 0.061 0.000 1.048 445 A CA 0.424 52.502 52.037 0.069 0.000 0.661 445 A CB 0.877 19.917 19.000 0.067 0.000 1.288 445 A HN 2.609 nan 8.150 nan 0.000 0.424 446 A N 0.305 123.161 122.820 0.060 0.000 2.594 446 A HA 0.797 5.106 4.320 -0.018 0.000 0.291 446 A C -0.852 176.759 177.584 0.044 0.000 1.105 446 A CA -0.255 51.811 52.037 0.050 0.000 0.694 446 A CB 1.156 20.186 19.000 0.051 0.000 1.291 446 A HN 1.077 nan 8.150 nan 0.000 0.410 447 N N 0.089 118.811 118.700 0.037 0.000 2.589 447 N HA 0.212 4.941 4.740 -0.018 0.000 0.232 447 N C 0.834 176.360 175.510 0.028 0.000 1.015 447 N CA -0.571 52.498 53.050 0.031 0.000 0.931 447 N CB 0.592 39.095 38.487 0.026 0.000 1.150 447 N HN 0.630 nan 8.380 nan 0.000 0.512 448 R N 2.734 123.251 120.500 0.028 0.000 2.371 448 R HA -0.145 4.184 4.340 -0.018 0.000 0.226 448 R C 0.517 176.829 176.300 0.019 0.000 1.132 448 R CA 1.411 57.525 56.100 0.024 0.000 1.027 448 R CB -0.343 29.970 30.300 0.021 0.000 0.848 448 R HN 0.625 nan 8.270 nan 0.000 0.479 449 E N -0.039 120.172 120.200 0.018 0.000 2.447 449 E HA -0.000 4.339 4.350 -0.018 0.000 0.195 449 E C 0.682 177.291 176.600 0.015 0.000 1.028 449 E CA 1.150 57.559 56.400 0.015 0.000 0.876 449 E CB 0.556 30.264 29.700 0.014 0.000 0.885 449 E HN 0.680 nan 8.360 nan 0.000 0.500 450 T N -2.970 111.595 114.554 0.018 0.000 3.009 450 T HA 0.164 4.503 4.350 -0.018 0.000 0.267 450 T C 0.860 175.571 174.700 0.020 0.000 0.942 450 T CA -0.406 61.704 62.100 0.017 0.000 0.883 450 T CB 0.497 69.376 68.868 0.017 0.000 1.192 450 T HN -0.182 nan 8.240 nan 0.000 0.524 451 K N 0.305 120.719 120.400 0.022 0.000 3.553 451 K HA -0.094 4.215 4.320 -0.018 0.000 0.303 451 K C 0.025 176.642 176.600 0.028 0.000 1.327 451 K CA 0.437 56.739 56.287 0.025 0.000 0.983 451 K CB -2.306 30.208 32.500 0.023 0.000 1.275 451 K HN 0.535 nan 8.250 nan 0.000 0.453 452 L N 0.520 121.759 121.223 0.027 0.000 2.395 452 L HA 0.533 4.863 4.340 -0.018 0.000 0.269 452 L C 1.003 177.893 176.870 0.033 0.000 1.133 452 L CA 0.346 55.203 54.840 0.028 0.000 0.812 452 L CB 1.391 43.464 42.059 0.024 0.000 1.125 452 L HN 0.283 nan 8.230 nan 0.000 0.452 453 G N 1.858 110.680 108.800 0.036 0.000 2.632 453 G HA2 0.457 4.407 3.960 -0.018 0.000 0.292 453 G HA3 0.457 4.407 3.960 -0.018 0.000 0.292 453 G C -1.852 173.073 174.900 0.042 0.000 1.465 453 G CA -0.660 44.465 45.100 0.041 0.000 0.824 453 G HN 0.423 nan 8.290 nan 0.000 0.509 454 K N -0.471 119.956 120.400 0.044 0.000 2.375 454 K HA 0.809 5.118 4.320 -0.018 0.000 0.249 454 K C -0.755 175.878 176.600 0.055 0.000 0.942 454 K CA -0.801 55.512 56.287 0.043 0.000 0.806 454 K CB 2.747 35.266 32.500 0.031 0.000 1.227 454 K HN 0.821 nan 8.250 nan 0.000 0.430 455 A N 1.021 123.878 122.820 0.062 0.000 2.422 455 A HA 0.880 5.190 4.320 -0.018 0.000 0.302 455 A C -0.725 176.913 177.584 0.090 0.000 1.041 455 A CA -0.467 51.620 52.037 0.083 0.000 0.708 455 A CB 1.921 20.981 19.000 0.100 0.000 1.257 455 A HN 0.789 nan 8.150 nan 0.000 0.414 456 G N -0.190 108.677 108.800 0.111 0.000 2.548 456 G HA2 0.706 4.656 3.960 -0.018 0.000 0.301 456 G HA3 0.706 4.656 3.960 -0.018 0.000 0.301 456 G C -1.287 173.746 174.900 0.221 0.000 1.349 456 G CA 0.155 45.324 45.100 0.115 0.000 0.792 456 G HN 1.803 nan 8.290 nan 0.000 0.481 457 Y N -2.929 117.433 120.300 0.105 0.000 2.715 457 Y HA 0.850 5.390 4.550 -0.018 0.000 0.331 457 Y C -1.099 174.856 175.900 0.093 0.000 1.197 457 Y CA -1.691 56.500 58.100 0.151 0.000 1.079 457 Y CB 2.065 40.699 38.460 0.289 0.000 1.298 457 Y HN 1.094 nan 8.280 nan 0.000 0.477 458 V N 1.919 121.970 119.914 0.228 0.000 2.766 458 V HA 0.426 4.535 4.120 -0.018 0.000 0.286 458 V C -0.664 175.442 176.094 0.020 0.000 1.237 458 V CA 0.271 62.580 62.300 0.014 0.000 0.934 458 V CB 1.179 32.968 31.823 -0.056 0.000 1.068 458 V HN 1.330 nan 8.190 nan 0.000 0.451 459 T N 2.781 117.285 114.554 -0.084 0.000 2.847 459 T HA 0.319 4.658 4.350 -0.018 0.000 0.279 459 T C 1.345 175.926 174.700 -0.199 0.000 0.984 459 T CA 0.126 62.089 62.100 -0.228 0.000 0.988 459 T CB 1.127 69.695 68.868 -0.500 0.000 1.040 459 T HN 0.836 nan 8.240 nan 0.000 0.528 460 N N 0.789 119.381 118.700 -0.179 0.000 2.270 460 N HA -0.119 4.610 4.740 -0.018 0.000 0.181 460 N C 1.456 176.894 175.510 -0.121 0.000 1.016 460 N CA 0.826 53.784 53.050 -0.153 0.000 0.870 460 N CB -0.256 38.175 38.487 -0.094 0.000 0.979 460 N HN 0.634 nan 8.380 nan 0.000 0.431 461 K N -0.154 120.173 120.400 -0.122 0.000 2.211 461 K HA -0.006 4.303 4.320 -0.018 0.000 0.203 461 K C 0.976 177.525 176.600 -0.086 0.000 1.050 461 K CA 1.160 57.393 56.287 -0.091 0.000 0.945 461 K CB -0.006 32.443 32.500 -0.086 0.000 0.732 461 K HN 0.544 nan 8.250 nan 0.000 0.451 462 G N 0.297 109.034 108.800 -0.105 0.000 2.624 462 G HA2 -0.176 3.773 3.960 -0.018 0.000 0.190 462 G HA3 -0.176 3.773 3.960 -0.018 0.000 0.190 462 G C -0.150 174.702 174.900 -0.080 0.000 1.008 462 G CA -0.535 44.513 45.100 -0.086 0.000 0.731 462 G HN 0.130 nan 8.290 nan 0.000 0.478 463 R N 0.614 121.071 120.500 -0.070 0.000 2.862 463 R HA 0.397 4.726 4.340 -0.018 0.000 0.267 463 R C 0.330 176.590 176.300 -0.067 0.000 0.995 463 R CA 1.337 57.432 56.100 -0.009 0.000 1.140 463 R CB 0.163 30.515 30.300 0.086 0.000 1.031 463 R HN 0.542 nan 8.270 nan 0.000 0.459 464 Q N 0.645 120.350 119.800 -0.158 0.000 2.646 464 Q HA 0.282 4.611 4.340 -0.018 0.000 0.260 464 Q C -2.063 173.632 176.000 -0.508 0.000 0.975 464 Q CA -0.740 54.825 55.803 -0.396 0.000 0.936 464 Q CB 1.420 30.031 28.738 -0.212 0.000 1.591 464 Q HN 0.571 nan 8.270 nan 0.000 0.412 465 K N 1.382 121.352 120.400 -0.718 0.000 2.625 465 K HA 0.690 4.999 4.320 -0.018 0.000 0.284 465 K C -2.130 174.301 176.600 -0.282 0.000 0.984 465 K CA -0.430 55.599 56.287 -0.431 0.000 0.865 465 K CB 2.222 34.522 32.500 -0.334 0.000 1.468 465 K HN 0.578 nan 8.250 nan 0.000 0.407 466 V N -0.108 119.735 119.914 -0.118 0.000 2.851 466 V HA 0.795 4.904 4.120 -0.018 0.000 0.307 466 V C -1.729 174.362 176.094 -0.004 0.000 1.129 466 V CA -0.590 61.682 62.300 -0.047 0.000 0.932 466 V CB 1.828 33.625 31.823 -0.043 0.000 1.024 466 V HN 0.476 nan 8.190 nan 0.000 0.426 467 V N 5.915 125.846 119.914 0.028 0.000 2.540 467 V HA 0.655 4.764 4.120 -0.018 0.000 0.302 467 V C -2.295 173.823 176.094 0.039 0.000 1.035 467 V CA -1.547 60.777 62.300 0.039 0.000 0.873 467 V CB 2.202 34.063 31.823 0.063 0.000 0.992 467 V HN 0.951 nan 8.190 nan 0.000 0.428 468 P HA 0.540 nan 4.420 nan 0.000 0.281 468 P C -1.361 175.962 177.300 0.039 0.000 1.249 468 P CA -0.354 62.765 63.100 0.032 0.000 0.810 468 P CB 1.738 33.453 31.700 0.024 0.000 1.008 469 L N 1.039 122.286 121.223 0.040 0.000 2.371 469 L HA 0.557 4.886 4.340 -0.018 0.000 0.262 469 L C 0.150 177.042 176.870 0.036 0.000 1.006 469 L CA -0.525 54.341 54.840 0.043 0.000 0.818 469 L CB 2.477 44.566 42.059 0.051 0.000 1.354 469 L HN 0.269 nan 8.230 nan 0.000 0.415 470 T N 0.569 115.143 114.554 0.035 0.000 2.863 470 T HA 0.345 4.684 4.350 -0.018 0.000 0.285 470 T C -0.378 174.340 174.700 0.031 0.000 1.009 470 T CA -0.524 61.593 62.100 0.030 0.000 0.989 470 T CB 1.095 69.979 68.868 0.026 0.000 1.004 470 T HN 0.626 nan 8.240 nan 0.000 0.455 471 N N 1.453 120.171 118.700 0.028 0.000 2.641 471 N HA -0.140 4.590 4.740 -0.018 0.000 0.267 471 N C -0.487 175.044 175.510 0.034 0.000 1.087 471 N CA 0.943 54.010 53.050 0.028 0.000 0.731 471 N CB -0.782 37.720 38.487 0.025 0.000 0.886 471 N HN 0.732 nan 8.380 nan 0.000 0.547 472 T N -1.306 113.271 114.554 0.038 0.000 2.812 472 T HA 0.773 5.113 4.350 -0.018 0.000 0.294 472 T C -0.601 174.128 174.700 0.048 0.000 1.159 472 T CA 0.120 62.248 62.100 0.047 0.000 1.008 472 T CB 1.761 70.660 68.868 0.053 0.000 1.289 472 T HN 0.340 nan 8.240 nan 0.000 0.514 473 T N 0.118 114.708 114.554 0.059 0.000 2.906 473 T HA 0.430 4.770 4.350 -0.018 0.000 0.295 473 T C 1.019 175.763 174.700 0.074 0.000 1.075 473 T CA -0.851 61.283 62.100 0.057 0.000 1.005 473 T CB 1.520 70.417 68.868 0.049 0.000 1.136 473 T HN 0.517 nan 8.240 nan 0.000 0.498 474 N N 0.328 119.070 118.700 0.069 0.000 2.242 474 N HA -0.219 4.510 4.740 -0.018 0.000 0.191 474 N C 1.455 177.037 175.510 0.121 0.000 1.005 474 N CA 1.838 54.940 53.050 0.087 0.000 0.877 474 N CB -0.055 38.479 38.487 0.078 0.000 0.983 474 N HN 0.648 nan 8.380 nan 0.000 0.439 475 Q N 0.407 120.284 119.800 0.128 0.000 2.036 475 Q HA 0.089 4.418 4.340 -0.018 0.000 0.195 475 Q C 2.075 178.250 176.000 0.291 0.000 0.971 475 Q CA 0.855 56.803 55.803 0.242 0.000 0.826 475 Q CB -0.081 28.720 28.738 0.105 0.000 0.896 475 Q HN 0.188 nan 8.270 nan 0.000 0.449 476 K N 0.115 120.644 120.400 0.215 0.000 2.034 476 K HA -0.196 4.114 4.320 -0.018 0.000 0.214 476 K C 2.205 178.875 176.600 0.117 0.000 1.051 476 K CA 1.838 58.222 56.287 0.162 0.000 0.931 476 K CB -0.472 32.095 32.500 0.111 0.000 0.715 476 K HN 0.233 nan 8.250 nan 0.000 0.446 477 T N 1.196 115.816 114.554 0.109 0.000 2.570 477 T HA -0.235 4.104 4.350 -0.018 0.000 0.266 477 T C 1.633 176.392 174.700 0.098 0.000 1.071 477 T CA 1.956 64.114 62.100 0.096 0.000 1.172 477 T CB -0.421 68.501 68.868 0.090 0.000 0.864 477 T HN 0.355 nan 8.240 nan 0.000 0.421 478 E N 0.407 120.674 120.200 0.111 0.000 2.113 478 E HA -0.204 4.136 4.350 -0.018 0.000 0.210 478 E C 2.190 178.827 176.600 0.061 0.000 1.040 478 E CA 1.452 57.912 56.400 0.099 0.000 0.847 478 E CB -0.412 29.370 29.700 0.137 0.000 0.755 478 E HN 0.400 nan 8.360 nan 0.000 0.459 479 L N 0.068 121.312 121.223 0.035 0.000 1.976 479 L HA -0.273 4.057 4.340 -0.018 0.000 0.209 479 L C 2.742 179.633 176.870 0.035 0.000 1.071 479 L CA 1.478 56.305 54.840 -0.022 0.000 0.746 479 L CB -0.436 41.581 42.059 -0.070 0.000 0.890 479 L HN 0.179 nan 8.230 nan 0.000 0.432 480 Q N 0.064 119.902 119.800 0.064 0.000 2.156 480 Q HA -0.292 4.037 4.340 -0.018 0.000 0.211 480 Q C 2.051 178.148 176.000 0.161 0.000 0.995 480 Q CA 2.542 58.419 55.803 0.123 0.000 0.877 480 Q CB -0.373 28.432 28.738 0.111 0.000 0.920 480 Q HN 0.500 nan 8.270 nan 0.000 0.416 481 A N 0.081 122.974 122.820 0.121 0.000 1.865 481 A HA -0.186 4.123 4.320 -0.018 0.000 0.217 481 A C 2.149 179.791 177.584 0.097 0.000 1.191 481 A CA 1.735 53.849 52.037 0.129 0.000 0.623 481 A CB -0.884 18.188 19.000 0.121 0.000 0.826 481 A HN 0.514 nan 8.150 nan 0.000 0.444 482 I N -1.689 118.919 120.570 0.063 0.000 2.423 482 I HA -0.267 3.893 4.170 -0.018 0.000 0.254 482 I C 2.440 178.565 176.117 0.013 0.000 1.151 482 I CA 1.494 62.799 61.300 0.008 0.000 1.421 482 I CB -0.385 37.608 38.000 -0.012 0.000 1.079 482 I HN 0.546 nan 8.210 nan 0.000 0.431 483 Y N 1.877 122.128 120.300 -0.082 0.000 2.133 483 Y HA -0.206 4.333 4.550 -0.018 0.000 0.287 483 Y C 2.260 178.090 175.900 -0.116 0.000 1.134 483 Y CA 1.406 59.449 58.100 -0.095 0.000 1.133 483 Y CB -0.574 37.852 38.460 -0.056 0.000 0.987 483 Y HN -0.003 nan 8.280 nan 0.000 0.502 484 L N -0.051 121.090 121.223 -0.136 0.000 1.971 484 L HA -0.286 4.043 4.340 -0.018 0.000 0.215 484 L C 2.752 179.367 176.870 -0.424 0.000 1.072 484 L CA 1.638 56.336 54.840 -0.235 0.000 0.758 484 L CB -1.414 40.678 42.059 0.055 0.000 0.889 484 L HN 0.277 nan 8.230 nan 0.000 0.433 485 A N -0.349 122.190 122.820 -0.469 0.000 2.084 485 A HA -0.178 4.132 4.320 -0.018 0.000 0.221 485 A C 2.269 179.282 177.584 -0.950 0.000 1.161 485 A CA 1.564 53.053 52.037 -0.913 0.000 0.653 485 A CB -0.631 18.017 19.000 -0.585 0.000 0.802 485 A HN 0.427 nan 8.150 nan 0.000 0.457 486 L N -1.686 119.216 121.223 -0.535 0.000 2.162 486 L HA -0.142 4.187 4.340 -0.018 0.000 0.205 486 L C 2.821 179.471 176.870 -0.366 0.000 1.086 486 L CA 1.011 55.611 54.840 -0.401 0.000 0.778 486 L CB -0.420 41.512 42.059 -0.213 0.000 0.928 486 L HN 0.498 nan 8.230 nan 0.000 0.446 487 Q N -0.015 119.543 119.800 -0.404 0.000 1.994 487 Q HA -0.151 4.178 4.340 -0.018 0.000 0.198 487 Q C 0.573 176.422 176.000 -0.252 0.000 0.976 487 Q CA 1.197 56.804 55.803 -0.326 0.000 0.828 487 Q CB -0.014 28.481 28.738 -0.405 0.000 0.894 487 Q HN 0.365 nan 8.270 nan 0.000 0.432 488 D N 1.090 121.318 120.400 -0.287 0.000 2.490 488 D HA 0.009 4.639 4.640 -0.018 0.000 0.255 488 D C -0.161 176.076 176.300 -0.104 0.000 1.248 488 D CA 0.222 54.136 54.000 -0.142 0.000 0.887 488 D CB -0.252 40.513 40.800 -0.057 0.000 0.978 488 D HN 0.126 nan 8.370 nan 0.000 0.491 489 S N -2.108 113.468 115.700 -0.206 0.000 2.709 489 S HA 0.810 5.269 4.470 -0.018 0.000 0.302 489 S C 0.522 175.096 174.600 -0.044 0.000 1.127 489 S CA -0.861 57.266 58.200 -0.122 0.000 0.905 489 S CB 2.169 65.131 63.200 -0.396 0.000 1.151 489 S HN 0.079 nan 8.310 nan 0.000 0.510 490 G N -0.352 108.454 108.800 0.011 0.000 2.695 490 G HA2 0.486 4.436 3.960 -0.018 0.000 0.213 490 G HA3 0.486 4.436 3.960 -0.018 0.000 0.213 490 G C 0.109 175.005 174.900 -0.006 0.000 1.406 490 G CA -0.815 44.291 45.100 0.010 0.000 1.049 490 G HN 0.524 nan 8.290 nan 0.000 0.573 491 L N -0.095 121.132 121.223 0.007 0.000 2.478 491 L HA 0.236 4.565 4.340 -0.018 0.000 0.223 491 L C 1.048 177.926 176.870 0.014 0.000 1.140 491 L CA 1.036 55.880 54.840 0.006 0.000 0.842 491 L CB -0.341 41.726 42.059 0.014 0.000 0.953 491 L HN 0.406 nan 8.230 nan 0.000 0.452 492 E N -1.151 119.063 120.200 0.024 0.000 2.222 492 E HA 0.681 5.020 4.350 -0.018 0.000 0.267 492 E C -1.265 175.366 176.600 0.051 0.000 0.884 492 E CA -0.486 55.936 56.400 0.038 0.000 0.764 492 E CB 2.846 32.570 29.700 0.040 0.000 1.169 492 E HN -0.234 nan 8.360 nan 0.000 0.413 493 V N 1.900 121.850 119.914 0.060 0.000 3.147 493 V HA 0.421 4.530 4.120 -0.018 0.000 0.306 493 V C -1.129 175.044 176.094 0.133 0.000 1.209 493 V CA -1.134 61.219 62.300 0.088 0.000 1.023 493 V CB 2.458 34.268 31.823 -0.022 0.000 1.059 493 V HN 0.586 nan 8.190 nan 0.000 0.435 494 N N 1.938 120.756 118.700 0.195 0.000 2.576 494 N HA 0.654 5.383 4.740 -0.018 0.000 0.269 494 N C -1.186 174.465 175.510 0.234 0.000 1.058 494 N CA -0.192 52.989 53.050 0.218 0.000 0.860 494 N CB 1.287 39.859 38.487 0.142 0.000 1.249 494 N HN 0.633 nan 8.380 nan 0.000 0.525 495 I N 0.936 121.608 120.570 0.170 0.000 2.525 495 I HA 0.595 4.755 4.170 -0.018 0.000 0.301 495 I C 0.023 176.151 176.117 0.018 0.000 0.992 495 I CA -1.369 59.991 61.300 0.100 0.000 1.162 495 I CB 1.741 39.753 38.000 0.019 0.000 1.332 495 I HN 0.099 nan 8.210 nan 0.000 0.458 496 V N 1.557 121.419 119.914 -0.087 0.000 2.709 496 V HA 0.829 4.938 4.120 -0.018 0.000 0.308 496 V C -0.730 175.277 176.094 -0.145 0.000 1.062 496 V CA -0.099 62.089 62.300 -0.187 0.000 0.901 496 V CB 1.790 33.327 31.823 -0.477 0.000 1.003 496 V HN 0.871 nan 8.190 nan 0.000 0.425 497 T N 1.787 116.279 114.554 -0.102 0.000 2.883 497 T HA 0.523 4.862 4.350 -0.018 0.000 0.301 497 T C -0.286 174.320 174.700 -0.158 0.000 1.158 497 T CA 0.340 62.398 62.100 -0.069 0.000 1.007 497 T CB 2.004 70.887 68.868 0.025 0.000 1.186 497 T HN 1.096 nan 8.240 nan 0.000 0.499 498 D N 0.934 121.239 120.400 -0.157 0.000 2.342 498 D HA 0.193 4.822 4.640 -0.018 0.000 0.221 498 D C 0.507 176.890 176.300 0.139 0.000 1.101 498 D CA -0.160 53.670 54.000 -0.284 0.000 0.837 498 D CB 0.235 40.896 40.800 -0.233 0.000 0.938 498 D HN 0.239 nan 8.370 nan 0.000 0.508 499 S N 0.355 116.188 115.700 0.222 0.000 2.473 499 S HA 0.086 4.545 4.470 -0.018 0.000 0.312 499 S C 1.038 175.842 174.600 0.341 0.000 1.087 499 S CA -0.544 57.826 58.200 0.283 0.000 1.077 499 S CB 0.722 64.025 63.200 0.171 0.000 1.065 499 S HN 0.225 nan 8.310 nan 0.000 0.510 500 Q N 3.416 123.437 119.800 0.369 0.000 2.096 500 Q HA -0.172 4.157 4.340 -0.018 0.000 0.204 500 Q C 1.357 177.423 176.000 0.109 0.000 0.982 500 Q CA 1.849 57.705 55.803 0.087 0.000 0.850 500 Q CB -0.231 28.504 28.738 -0.005 0.000 0.901 500 Q HN 0.967 nan 8.270 nan 0.000 0.422 501 Y N 0.419 120.747 120.300 0.047 0.000 2.049 501 Y HA -0.297 4.242 4.550 -0.018 0.000 0.277 501 Y C 2.010 177.935 175.900 0.042 0.000 1.143 501 Y CA 1.704 59.829 58.100 0.041 0.000 1.115 501 Y CB -1.100 37.396 38.460 0.060 0.000 0.975 501 Y HN 0.142 nan 8.280 nan 0.000 0.487 502 A N 0.700 123.374 122.820 -0.243 0.000 1.859 502 A HA -0.249 4.060 4.320 -0.018 0.000 0.217 502 A C 2.308 179.798 177.584 -0.157 0.000 1.198 502 A CA 2.137 53.960 52.037 -0.356 0.000 0.629 502 A CB -1.577 17.318 19.000 -0.174 0.000 0.830 502 A HN 0.608 nan 8.150 nan 0.000 0.446 503 L N 0.273 121.474 121.223 -0.037 0.000 2.137 503 L HA -0.139 4.190 4.340 -0.018 0.000 0.213 503 L C 2.298 179.146 176.870 -0.037 0.000 1.085 503 L CA 2.380 57.210 54.840 -0.017 0.000 0.760 503 L CB -1.097 40.975 42.059 0.021 0.000 0.893 503 L HN 0.351 nan 8.230 nan 0.000 0.434 504 G N 0.107 108.883 108.800 -0.040 0.000 2.511 504 G HA2 -0.243 3.707 3.960 -0.018 0.000 0.216 504 G HA3 -0.243 3.707 3.960 -0.018 0.000 0.216 504 G C 1.506 176.471 174.900 0.109 0.000 1.218 504 G CA 1.189 46.286 45.100 -0.006 0.000 0.788 504 G HN 0.408 nan 8.290 nan 0.000 0.560 505 I N 1.648 122.248 120.570 0.050 0.000 2.053 505 I HA -0.215 3.944 4.170 -0.018 0.000 0.236 505 I C 2.893 179.070 176.117 0.100 0.000 1.038 505 I CA 1.344 62.674 61.300 0.051 0.000 1.304 505 I CB -1.283 36.594 38.000 -0.205 0.000 1.023 505 I HN 0.114 nan 8.210 nan 0.000 0.395 506 I N 1.021 121.607 120.570 0.027 0.000 2.121 506 I HA -0.363 3.797 4.170 -0.018 0.000 0.243 506 I C 2.656 178.905 176.117 0.219 0.000 1.047 506 I CA 1.934 63.293 61.300 0.098 0.000 1.308 506 I CB -1.739 36.280 38.000 0.033 0.000 1.015 506 I HN 0.467 nan 8.210 nan 0.000 0.410 507 Q N 0.416 120.347 119.800 0.220 0.000 2.297 507 Q HA -0.124 4.206 4.340 -0.018 0.000 0.208 507 Q C 2.151 178.404 176.000 0.421 0.000 0.981 507 Q CA 1.545 57.533 55.803 0.308 0.000 0.876 507 Q CB -0.256 28.655 28.738 0.287 0.000 0.921 507 Q HN 0.643 nan 8.270 nan 0.000 0.446 508 A N 0.465 123.556 122.820 0.451 0.000 2.235 508 A HA -0.092 4.217 4.320 -0.018 0.000 0.208 508 A C 0.355 178.052 177.584 0.188 0.000 1.172 508 A CA 0.148 52.368 52.037 0.305 0.000 0.786 508 A CB -0.026 19.196 19.000 0.369 0.000 0.804 508 A HN 0.412 nan 8.150 nan 0.000 0.479 509 Q N -1.246 118.660 119.800 0.177 0.000 2.460 509 Q HA -0.125 4.205 4.340 -0.018 0.000 0.311 509 Q C -2.337 173.669 176.000 0.010 0.000 1.396 509 Q CA 0.438 56.226 55.803 -0.025 0.000 0.838 509 Q CB -1.739 26.873 28.738 -0.210 0.000 1.140 509 Q HN 0.620 nan 8.270 nan 0.000 0.415 510 P HA -0.000 nan 4.420 nan 0.000 0.275 510 P C -0.129 177.243 177.300 0.120 0.000 1.227 510 P CA 0.415 63.581 63.100 0.111 0.000 0.781 510 P CB 0.906 32.690 31.700 0.141 0.000 0.906 511 D N 1.021 121.446 120.400 0.040 0.000 2.469 511 D HA 0.089 4.719 4.640 -0.018 0.000 0.213 511 D C -0.100 176.132 176.300 -0.115 0.000 1.135 511 D CA 0.106 54.073 54.000 -0.056 0.000 0.834 511 D CB 0.189 40.892 40.800 -0.162 0.000 1.009 511 D HN 0.411 nan 8.370 nan 0.000 0.507 512 K N -1.252 119.130 120.400 -0.030 0.000 2.546 512 K HA 0.686 4.995 4.320 -0.018 0.000 0.264 512 K C -1.163 175.470 176.600 0.055 0.000 0.937 512 K CA -0.929 55.343 56.287 -0.024 0.000 0.833 512 K CB 2.336 34.813 32.500 -0.039 0.000 1.378 512 K HN -0.054 nan 8.250 nan 0.000 0.432 513 S N 0.313 116.049 115.700 0.060 0.000 2.643 513 S HA 0.246 4.706 4.470 -0.018 0.000 0.270 513 S C -0.855 173.786 174.600 0.069 0.000 1.166 513 S CA -0.672 57.615 58.200 0.145 0.000 0.815 513 S CB 1.773 65.174 63.200 0.335 0.000 1.139 513 S HN 0.741 nan 8.310 nan 0.000 0.472 514 E N 0.820 121.058 120.200 0.063 0.000 2.465 514 E HA 0.210 4.549 4.350 -0.018 0.000 0.195 514 E C -0.512 176.115 176.600 0.045 0.000 1.028 514 E CA -0.080 56.334 56.400 0.023 0.000 0.899 514 E CB 0.951 30.644 29.700 -0.011 0.000 1.032 514 E HN 0.306 nan 8.360 nan 0.000 0.468 515 S N 0.816 116.570 115.700 0.090 0.000 2.474 515 S HA 0.106 4.565 4.470 -0.018 0.000 0.321 515 S C 0.765 175.368 174.600 0.005 0.000 1.080 515 S CA -0.547 57.696 58.200 0.073 0.000 1.106 515 S CB 1.438 64.729 63.200 0.152 0.000 0.984 515 S HN 0.129 nan 8.310 nan 0.000 0.464 516 E N 4.580 124.768 120.200 -0.020 0.000 2.035 516 E HA -0.209 4.130 4.350 -0.018 0.000 0.204 516 E C 1.683 178.209 176.600 -0.122 0.000 1.025 516 E CA 2.217 58.581 56.400 -0.060 0.000 0.835 516 E CB -0.474 29.197 29.700 -0.049 0.000 0.764 516 E HN 0.794 nan 8.360 nan 0.000 0.457 517 L N -0.239 120.904 121.223 -0.133 0.000 1.990 517 L HA -0.217 4.112 4.340 -0.018 0.000 0.213 517 L C 2.316 179.028 176.870 -0.263 0.000 1.072 517 L CA 1.795 56.491 54.840 -0.240 0.000 0.755 517 L CB -0.273 41.692 42.059 -0.156 0.000 0.889 517 L HN 0.182 nan 8.230 nan 0.000 0.432 518 V N -0.160 119.659 119.914 -0.159 0.000 2.759 518 V HA -0.216 3.893 4.120 -0.018 0.000 0.256 518 V C 2.106 178.116 176.094 -0.141 0.000 1.080 518 V CA 1.449 63.648 62.300 -0.169 0.000 1.101 518 V CB -0.928 30.789 31.823 -0.177 0.000 0.698 518 V HN 0.492 nan 8.190 nan 0.000 0.477 519 N N 0.272 118.900 118.700 -0.120 0.000 2.207 519 N HA -0.112 4.617 4.740 -0.018 0.000 0.182 519 N C 1.992 177.420 175.510 -0.137 0.000 1.020 519 N CA 1.217 54.205 53.050 -0.104 0.000 0.858 519 N CB -0.173 38.264 38.487 -0.083 0.000 0.991 519 N HN 0.574 nan 8.380 nan 0.000 0.427 520 Q N 0.492 120.169 119.800 -0.205 0.000 2.050 520 Q HA -0.027 4.303 4.340 -0.018 0.000 0.202 520 Q C 2.155 178.054 176.000 -0.168 0.000 0.980 520 Q CA 0.958 56.627 55.803 -0.224 0.000 0.840 520 Q CB -0.070 28.395 28.738 -0.455 0.000 0.898 520 Q HN 0.391 nan 8.270 nan 0.000 0.424 521 I N 0.801 121.225 120.570 -0.245 0.000 2.208 521 I HA -0.302 3.857 4.170 -0.018 0.000 0.245 521 I C 2.146 178.201 176.117 -0.103 0.000 1.097 521 I CA 0.868 62.108 61.300 -0.102 0.000 1.363 521 I CB -0.485 37.438 38.000 -0.129 0.000 1.051 521 I HN 0.253 nan 8.210 nan 0.000 0.413 522 I N 0.853 121.352 120.570 -0.118 0.000 2.069 522 I HA -0.345 3.814 4.170 -0.018 0.000 0.237 522 I C 2.597 178.650 176.117 -0.107 0.000 1.053 522 I CA 1.898 63.132 61.300 -0.110 0.000 1.311 522 I CB -1.559 36.405 38.000 -0.060 0.000 1.030 522 I HN 0.421 nan 8.210 nan 0.000 0.398 523 E N 0.892 121.045 120.200 -0.079 0.000 2.108 523 E HA -0.359 3.980 4.350 -0.018 0.000 0.203 523 E C 2.221 178.802 176.600 -0.032 0.000 1.022 523 E CA 2.281 58.650 56.400 -0.052 0.000 0.823 523 E CB -0.132 29.544 29.700 -0.041 0.000 0.744 523 E HN 0.413 nan 8.360 nan 0.000 0.456 524 Q N 0.331 120.120 119.800 -0.019 0.000 2.167 524 Q HA -0.058 4.272 4.340 -0.018 0.000 0.202 524 Q C 2.187 178.136 176.000 -0.086 0.000 0.970 524 Q CA 1.271 57.061 55.803 -0.021 0.000 0.855 524 Q CB -0.135 28.624 28.738 0.034 0.000 0.911 524 Q HN 0.448 nan 8.270 nan 0.000 0.438 525 L N -0.299 120.826 121.223 -0.163 0.000 2.201 525 L HA -0.133 4.197 4.340 -0.018 0.000 0.212 525 L C 1.764 178.508 176.870 -0.210 0.000 1.105 525 L CA 0.408 55.069 54.840 -0.297 0.000 0.775 525 L CB -0.356 41.316 42.059 -0.644 0.000 0.913 525 L HN 0.316 nan 8.230 nan 0.000 0.440 526 I N -0.147 120.372 120.570 -0.084 0.000 2.546 526 I HA -0.208 3.951 4.170 -0.018 0.000 0.255 526 I C 2.210 178.365 176.117 0.063 0.000 1.163 526 I CA 1.342 62.687 61.300 0.076 0.000 1.457 526 I CB -0.830 37.259 38.000 0.148 0.000 1.092 526 I HN 0.277 nan 8.210 nan 0.000 0.434 527 K N 0.620 121.029 120.400 0.016 0.000 2.288 527 K HA -0.045 4.265 4.320 -0.018 0.000 0.201 527 K C 0.703 177.307 176.600 0.006 0.000 1.048 527 K CA 0.464 56.760 56.287 0.016 0.000 0.956 527 K CB 0.181 32.681 32.500 -0.001 0.000 0.746 527 K HN 0.183 nan 8.250 nan 0.000 0.461 528 K N 0.755 121.148 120.400 -0.011 0.000 2.102 528 K HA 0.040 4.350 4.320 -0.018 0.000 0.244 528 K C 0.747 177.361 176.600 0.022 0.000 1.021 528 K CA 0.133 56.415 56.287 -0.009 0.000 0.913 528 K CB 1.022 33.500 32.500 -0.037 0.000 1.062 528 K HN 0.029 nan 8.250 nan 0.000 0.485 529 E N 0.294 120.511 120.200 0.027 0.000 2.465 529 E HA 0.051 4.390 4.350 -0.018 0.000 0.209 529 E C -0.719 175.913 176.600 0.054 0.000 0.951 529 E CA 0.277 56.703 56.400 0.043 0.000 0.997 529 E CB 0.580 30.301 29.700 0.035 0.000 1.025 529 E HN 0.330 nan 8.360 nan 0.000 0.500 530 K N 1.054 121.484 120.400 0.050 0.000 2.695 530 K HA 0.310 4.620 4.320 -0.018 0.000 0.255 530 K C -1.550 175.095 176.600 0.076 0.000 1.016 530 K CA -0.457 55.872 56.287 0.070 0.000 0.928 530 K CB 2.493 35.031 32.500 0.062 0.000 1.235 530 K HN -0.133 nan 8.250 nan 0.000 0.467 531 V N 2.070 122.041 119.914 0.096 0.000 2.815 531 V HA 0.532 4.642 4.120 -0.018 0.000 0.314 531 V C -1.114 175.088 176.094 0.180 0.000 1.064 531 V CA -0.989 61.366 62.300 0.093 0.000 0.952 531 V CB 1.723 33.561 31.823 0.026 0.000 1.020 531 V HN 0.754 nan 8.190 nan 0.000 0.439 532 Y N 3.479 123.794 120.300 0.025 0.000 2.274 532 Y HA 0.657 5.196 4.550 -0.018 0.000 0.323 532 Y C -1.783 174.133 175.900 0.027 0.000 1.171 532 Y CA -0.725 57.397 58.100 0.037 0.000 1.163 532 Y CB 1.132 39.614 38.460 0.038 0.000 1.183 532 Y HN 0.536 nan 8.280 nan 0.000 0.424 533 L N 5.834 126.869 121.223 -0.313 0.000 2.295 533 L HA 0.918 5.247 4.340 -0.018 0.000 0.285 533 L C -0.084 176.586 176.870 -0.334 0.000 1.035 533 L CA -0.438 54.283 54.840 -0.198 0.000 0.806 533 L CB 1.606 43.605 42.059 -0.100 0.000 1.214 533 L HN 0.703 nan 8.230 nan 0.000 0.426 534 A N 1.927 124.677 122.820 -0.117 0.000 2.413 534 A HA 0.743 5.053 4.320 -0.018 0.000 0.307 534 A C -1.922 175.703 177.584 0.068 0.000 1.087 534 A CA -0.527 51.495 52.037 -0.025 0.000 0.750 534 A CB 1.022 20.097 19.000 0.125 0.000 1.296 534 A HN 0.716 nan 8.150 nan 0.000 0.423 535 W N 1.815 123.072 121.300 -0.073 0.000 2.606 535 W HA 0.596 5.246 4.660 -0.018 0.000 0.332 535 W C -0.756 175.741 176.519 -0.037 0.000 1.052 535 W CA -0.335 56.976 57.345 -0.057 0.000 1.223 535 W CB 1.851 31.277 29.460 -0.058 0.000 1.383 535 W HN 0.922 nan 8.180 nan 0.000 0.524 536 V N 3.311 122.643 119.914 -0.969 0.000 3.007 536 V HA 0.698 4.807 4.120 -0.018 0.000 0.311 536 V C -2.720 172.456 176.094 -1.529 0.000 1.120 536 V CA -3.098 58.628 62.300 -0.956 0.000 0.980 536 V CB 1.483 33.041 31.823 -0.443 0.000 1.033 536 V HN 0.495 nan 8.190 nan 0.000 0.429 537 P HA 0.215 nan 4.420 nan 0.000 0.267 537 P C 0.547 177.624 177.300 -0.371 0.000 1.201 537 P CA 0.906 63.646 63.100 -0.600 0.000 0.775 537 P CB 0.836 32.414 31.700 -0.202 0.000 0.854 538 A N 2.527 125.263 122.820 -0.140 0.000 1.850 538 A HA -0.094 4.215 4.320 -0.018 0.000 0.212 538 A C 1.028 178.537 177.584 -0.125 0.000 1.208 538 A CA 1.496 53.490 52.037 -0.072 0.000 0.609 538 A CB -1.121 17.979 19.000 0.167 0.000 0.860 538 A HN 0.645 nan 8.150 nan 0.000 0.448 539 H N -1.035 118.016 119.070 -0.032 0.000 2.512 539 H HA 0.367 4.913 4.556 -0.018 0.000 0.276 539 H C 0.064 175.380 175.328 -0.020 0.000 1.126 539 H CA -0.456 55.582 56.048 -0.017 0.000 1.060 539 H CB 0.191 29.954 29.762 0.002 0.000 1.646 539 H HN 0.209 nan 8.280 nan 0.000 0.571 540 K N -0.159 120.262 120.400 0.034 0.000 2.188 540 K HA 0.175 4.484 4.320 -0.018 0.000 0.246 540 K C 1.574 178.169 176.600 -0.009 0.000 1.026 540 K CA 0.451 56.742 56.287 0.006 0.000 0.871 540 K CB 0.230 32.714 32.500 -0.027 0.000 1.042 540 K HN 0.339 nan 8.250 nan 0.000 0.509 541 G N 0.942 109.739 108.800 -0.005 0.000 3.233 541 G HA2 0.083 4.032 3.960 -0.018 0.000 0.227 541 G HA3 0.083 4.032 3.960 -0.018 0.000 0.227 541 G C 0.123 175.016 174.900 -0.011 0.000 1.175 541 G CA -0.297 44.800 45.100 -0.007 0.000 0.781 541 G HN 0.335 nan 8.290 nan 0.000 0.542 542 I N 1.042 121.600 120.570 -0.020 0.000 3.288 542 I HA -0.150 4.010 4.170 -0.018 0.000 0.319 542 I C 2.041 178.168 176.117 0.017 0.000 1.188 542 I CA 0.727 62.023 61.300 -0.007 0.000 1.443 542 I CB -0.643 37.338 38.000 -0.032 0.000 1.290 542 I HN 0.160 nan 8.210 nan 0.000 0.560 543 G N 3.427 112.254 108.800 0.044 0.000 2.587 543 G HA2 -0.184 3.765 3.960 -0.018 0.000 0.217 543 G HA3 -0.184 3.765 3.960 -0.018 0.000 0.217 543 G C 1.374 176.270 174.900 -0.006 0.000 1.240 543 G CA 0.947 46.064 45.100 0.029 0.000 0.794 543 G HN 0.846 nan 8.290 nan 0.000 0.580 544 G N 0.237 109.078 108.800 0.068 0.000 2.459 544 G HA2 -0.111 3.839 3.960 -0.018 0.000 0.213 544 G HA3 -0.111 3.839 3.960 -0.018 0.000 0.213 544 G C 1.631 176.638 174.900 0.178 0.000 1.155 544 G CA 1.032 46.039 45.100 -0.154 0.000 0.811 544 G HN 0.471 nan 8.290 nan 0.000 0.534 545 N N 1.135 120.016 118.700 0.303 0.000 2.011 545 N HA -0.192 4.537 4.740 -0.018 0.000 0.199 545 N C 1.923 177.449 175.510 0.028 0.000 1.047 545 N CA 2.058 55.181 53.050 0.122 0.000 0.863 545 N CB -0.439 38.049 38.487 0.001 0.000 1.056 545 N HN 0.483 nan 8.380 nan 0.000 0.427 546 E N -0.217 119.981 120.200 -0.005 0.000 2.160 546 E HA -0.423 3.916 4.350 -0.018 0.000 0.237 546 E C 1.913 178.497 176.600 -0.027 0.000 1.069 546 E CA 2.400 58.783 56.400 -0.029 0.000 0.950 546 E CB -0.450 29.235 29.700 -0.024 0.000 0.832 546 E HN 0.378 nan 8.360 nan 0.000 0.496 547 Q N -0.262 119.520 119.800 -0.030 0.000 2.047 547 Q HA -0.229 4.100 4.340 -0.018 0.000 0.211 547 Q C 2.290 178.275 176.000 -0.026 0.000 1.005 547 Q CA 2.640 58.420 55.803 -0.038 0.000 0.866 547 Q CB -0.570 28.129 28.738 -0.064 0.000 0.938 547 Q HN 0.438 nan 8.270 nan 0.000 0.414 548 V N 0.365 120.276 119.914 -0.004 0.000 2.392 548 V HA -0.280 3.829 4.120 -0.018 0.000 0.249 548 V C 1.872 177.965 176.094 -0.001 0.000 1.059 548 V CA 2.001 64.308 62.300 0.011 0.000 1.051 548 V CB -0.908 30.956 31.823 0.070 0.000 0.658 548 V HN 0.358 nan 8.190 nan 0.000 0.455 549 D N 0.690 121.080 120.400 -0.016 0.000 2.108 549 D HA -0.255 4.375 4.640 -0.018 0.000 0.190 549 D C 2.231 178.519 176.300 -0.020 0.000 0.995 549 D CA 2.041 56.018 54.000 -0.038 0.000 0.834 549 D CB -0.285 40.460 40.800 -0.091 0.000 0.967 549 D HN 0.437 nan 8.370 nan 0.000 0.446 550 K N -0.278 120.111 120.400 -0.019 0.000 2.113 550 K HA -0.175 4.135 4.320 -0.018 0.000 0.208 550 K C 2.349 178.944 176.600 -0.008 0.000 1.047 550 K CA 1.049 57.330 56.287 -0.009 0.000 0.928 550 K CB -0.256 32.236 32.500 -0.012 0.000 0.716 550 K HN 0.221 nan 8.250 nan 0.000 0.446 551 L N 0.606 121.821 121.223 -0.014 0.000 1.976 551 L HA -0.181 4.148 4.340 -0.018 0.000 0.209 551 L C 2.409 179.276 176.870 -0.006 0.000 1.071 551 L CA 1.429 56.259 54.840 -0.017 0.000 0.746 551 L CB -0.515 41.526 42.059 -0.031 0.000 0.890 551 L HN 0.179 nan 8.230 nan 0.000 0.432 552 V N -3.384 116.532 119.914 0.003 0.000 2.720 552 V HA -0.091 4.018 4.120 -0.018 0.000 0.256 552 V C 1.060 177.167 176.094 0.022 0.000 1.082 552 V CA 1.168 63.478 62.300 0.016 0.000 1.101 552 V CB -1.001 30.838 31.823 0.027 0.000 0.693 552 V HN 0.484 nan 8.190 nan 0.000 0.479 553 S N 0.661 116.373 115.700 0.020 0.000 2.328 553 S HA 0.838 5.298 4.470 -0.018 0.000 0.204 553 S C 0.239 174.851 174.600 0.021 0.000 1.475 553 S CA -0.104 58.112 58.200 0.028 0.000 1.148 553 S CB 0.689 63.914 63.200 0.042 0.000 1.077 553 S HN 0.919 nan 8.310 nan 0.000 0.479 554 A N 0.000 122.830 122.820 0.016 0.000 2.254 554 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 554 A CA 0.000 52.044 52.037 0.011 0.000 0.836 554 A CB 0.000 19.005 19.000 0.009 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486