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_M 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 0.056 0.000 1.063 2 I CA 0.000 61.330 61.300 0.050 0.000 1.566 2 I CB 0.000 38.024 38.000 0.040 0.000 1.214 3 S N 9.507 125.257 115.700 0.084 0.000 2.626 3 S HA 0.112 4.581 4.470 -0.001 0.000 0.303 3 S C -1.285 173.378 174.600 0.106 0.000 1.256 3 S CA -0.376 57.889 58.200 0.109 0.000 1.069 3 S CB 0.430 63.714 63.200 0.140 0.000 0.807 3 S HN 0.586 nan 8.310 nan 0.000 0.500 4 P HA 0.080 nan 4.420 nan 0.000 0.235 4 P C 0.504 177.930 177.300 0.210 0.000 1.177 4 P CA -0.028 63.132 63.100 0.100 0.000 0.785 4 P CB -0.081 31.605 31.700 -0.022 0.000 0.885 5 I N 1.668 122.420 120.570 0.304 0.000 2.821 5 I HA -0.070 4.099 4.170 -0.001 0.000 0.294 5 I C 0.162 176.367 176.117 0.147 0.000 1.210 5 I CA -0.495 60.966 61.300 0.268 0.000 1.430 5 I CB -0.459 37.633 38.000 0.155 0.000 1.356 5 I HN -0.100 nan 8.210 nan 0.000 0.563 6 E N 5.676 125.948 120.200 0.121 0.000 2.415 6 E HA 0.115 4.464 4.350 -0.001 0.000 0.263 6 E C 0.319 176.953 176.600 0.057 0.000 0.995 6 E CA 0.254 56.702 56.400 0.081 0.000 0.915 6 E CB 0.200 29.941 29.700 0.067 0.000 0.951 6 E HN 0.786 nan 8.360 nan 0.000 0.449 7 T N -0.958 113.631 114.554 0.059 0.000 2.813 7 T HA 0.214 4.564 4.350 -0.001 0.000 0.297 7 T C 0.160 174.889 174.700 0.048 0.000 1.036 7 T CA -0.917 61.216 62.100 0.055 0.000 1.044 7 T CB 0.837 69.743 68.868 0.064 0.000 0.993 7 T HN 0.119 nan 8.240 nan 0.000 0.535 8 V N 4.593 124.539 119.914 0.053 0.000 2.328 8 V HA 0.354 4.473 4.120 -0.001 0.000 0.278 8 V C -1.831 174.302 176.094 0.064 0.000 1.021 8 V CA -1.926 60.406 62.300 0.053 0.000 0.838 8 V CB 0.892 32.750 31.823 0.058 0.000 0.999 8 V HN 0.893 nan 8.190 nan 0.000 0.447 9 P HA 0.046 nan 4.420 nan 0.000 0.260 9 P C -0.809 176.513 177.300 0.036 0.000 1.172 9 P CA 0.455 63.585 63.100 0.051 0.000 0.760 9 P CB 0.883 32.605 31.700 0.036 0.000 0.773 10 V N 4.378 124.325 119.914 0.056 0.000 2.789 10 V HA 0.468 4.587 4.120 -0.001 0.000 0.311 10 V C 0.270 176.456 176.094 0.154 0.000 1.073 10 V CA -0.667 61.635 62.300 0.003 0.000 0.921 10 V CB 2.393 34.139 31.823 -0.129 0.000 1.009 10 V HN 0.497 nan 8.190 nan 0.000 0.426 11 K N 2.927 123.399 120.400 0.119 0.000 2.378 11 K HA 0.781 5.101 4.320 -0.001 0.000 0.244 11 K C -1.267 175.477 176.600 0.240 0.000 1.039 11 K CA -0.917 55.503 56.287 0.221 0.000 0.863 11 K CB 2.565 35.121 32.500 0.094 0.000 1.326 11 K HN 0.361 nan 8.250 nan 0.000 0.460 12 L N 0.907 122.228 121.223 0.162 0.000 2.440 12 L HA 0.426 4.766 4.340 -0.001 0.000 0.262 12 L C 0.032 176.910 176.870 0.013 0.000 1.072 12 L CA -0.936 53.941 54.840 0.062 0.000 0.798 12 L CB 0.558 42.533 42.059 -0.139 0.000 1.307 12 L HN 0.326 nan 8.230 nan 0.000 0.475 13 K N 0.720 121.115 120.400 -0.008 0.000 2.249 13 K HA 0.291 4.611 4.320 -0.001 0.000 0.280 13 K C -2.352 174.241 176.600 -0.012 0.000 1.033 13 K CA -1.651 54.630 56.287 -0.011 0.000 0.946 13 K CB 0.434 32.930 32.500 -0.006 0.000 1.005 13 K HN 0.195 nan 8.250 nan 0.000 0.469 14 P HA -0.135 nan 4.420 nan 0.000 0.259 14 P C 0.526 177.827 177.300 0.000 0.000 1.163 14 P CA 1.180 64.280 63.100 -0.000 0.000 0.760 14 P CB 0.325 32.026 31.700 0.001 0.000 0.762 15 G N 2.061 110.863 108.800 0.004 0.000 2.157 15 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.248 15 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.248 15 G C 0.007 174.908 174.900 0.003 0.000 0.979 15 G CA -0.249 44.855 45.100 0.007 0.000 0.650 15 G HN 0.473 nan 8.290 nan 0.000 0.529 16 M N 0.523 120.114 119.600 -0.015 0.000 2.383 16 M HA 0.461 4.941 4.480 -0.001 0.000 0.325 16 M C -0.385 175.874 176.300 -0.068 0.000 1.092 16 M CA -0.832 54.449 55.300 -0.032 0.000 0.961 16 M CB 1.803 34.378 32.600 -0.041 0.000 1.672 16 M HN 0.111 nan 8.290 nan 0.000 0.438 17 D N 1.240 121.616 120.400 -0.040 0.000 2.511 17 D HA 0.545 5.185 4.640 -0.001 0.000 0.276 17 D C 0.098 176.288 176.300 -0.184 0.000 1.220 17 D CA -0.001 53.983 54.000 -0.027 0.000 1.077 17 D CB 1.304 42.178 40.800 0.124 0.000 1.126 17 D HN 0.700 nan 8.370 nan 0.000 0.583 18 G N -0.470 108.206 108.800 -0.207 0.000 2.616 18 G HA2 0.369 4.329 3.960 -0.001 0.000 0.268 18 G HA3 0.369 4.329 3.960 -0.001 0.000 0.268 18 G C -2.269 172.602 174.900 -0.049 0.000 1.213 18 G CA -0.810 43.979 45.100 -0.519 0.000 0.926 18 G HN 0.411 nan 8.290 nan 0.000 0.523 19 P HA 0.253 nan 4.420 nan 0.000 0.276 19 P C -0.797 176.656 177.300 0.254 0.000 1.235 19 P CA -0.078 63.109 63.100 0.144 0.000 0.772 19 P CB 1.317 33.117 31.700 0.167 0.000 0.871 20 K N 2.109 122.625 120.400 0.193 0.000 3.045 20 K HA 0.231 4.550 4.320 -0.001 0.000 0.211 20 K C -0.068 176.595 176.600 0.105 0.000 1.141 20 K CA -0.409 55.976 56.287 0.164 0.000 1.036 20 K CB 0.807 33.391 32.500 0.139 0.000 0.851 20 K HN 0.335 nan 8.250 nan 0.000 0.462 21 V N -1.142 118.829 119.914 0.096 0.000 2.439 21 V HA 0.360 4.479 4.120 -0.001 0.000 0.282 21 V C 0.162 176.272 176.094 0.027 0.000 1.039 21 V CA -1.109 61.229 62.300 0.064 0.000 0.913 21 V CB 1.312 33.173 31.823 0.065 0.000 0.983 21 V HN 0.211 nan 8.190 nan 0.000 0.460 22 K N 3.142 123.558 120.400 0.027 0.000 2.326 22 K HA 0.145 4.464 4.320 -0.001 0.000 0.275 22 K C 0.127 176.693 176.600 -0.056 0.000 1.018 22 K CA -0.409 55.881 56.287 0.005 0.000 0.962 22 K CB 0.646 33.167 32.500 0.034 0.000 0.953 22 K HN 0.827 nan 8.250 nan 0.000 0.475 23 Q N 3.671 123.417 119.800 -0.090 0.000 2.313 23 Q HA 0.030 4.369 4.340 -0.001 0.000 0.266 23 Q C -1.023 174.929 176.000 -0.080 0.000 0.989 23 Q CA 0.063 55.739 55.803 -0.211 0.000 0.890 23 Q CB 0.402 29.061 28.738 -0.131 0.000 1.200 23 Q HN 0.479 nan 8.270 nan 0.000 0.396 24 W N 4.510 125.840 121.300 0.049 0.000 2.303 24 W HA 0.562 5.221 4.660 -0.001 0.000 0.334 24 W C -2.277 174.261 176.519 0.031 0.000 1.197 24 W CA -2.817 54.545 57.345 0.028 0.000 1.262 24 W CB -0.865 28.599 29.460 0.007 0.000 1.153 24 W HN 0.407 nan 8.180 nan 0.000 0.596 25 P HA 0.151 nan 4.420 nan 0.000 0.269 25 P C -0.627 176.835 177.300 0.269 0.000 1.215 25 P CA 0.134 63.366 63.100 0.219 0.000 0.780 25 P CB 1.380 33.158 31.700 0.131 0.000 0.898 26 L N 0.613 121.949 121.223 0.189 0.000 2.293 26 L HA 0.520 4.859 4.340 -0.001 0.000 0.264 26 L C 0.962 177.884 176.870 0.086 0.000 1.029 26 L CA -0.832 54.109 54.840 0.167 0.000 0.897 26 L CB 0.968 43.128 42.059 0.168 0.000 1.497 26 L HN 0.260 nan 8.230 nan 0.000 0.495 27 T N -1.135 113.456 114.554 0.063 0.000 2.918 27 T HA 0.070 4.419 4.350 -0.001 0.000 0.283 27 T C 0.848 175.548 174.700 0.000 0.000 1.001 27 T CA -0.428 61.692 62.100 0.033 0.000 1.041 27 T CB 1.722 70.617 68.868 0.045 0.000 1.028 27 T HN 0.651 nan 8.240 nan 0.000 0.511 28 E N 1.362 121.562 120.200 0.001 0.000 2.065 28 E HA -0.289 4.061 4.350 -0.001 0.000 0.201 28 E C 1.955 178.526 176.600 -0.048 0.000 1.016 28 E CA 2.220 58.612 56.400 -0.014 0.000 0.818 28 E CB 0.006 29.706 29.700 -0.000 0.000 0.749 28 E HN 0.842 nan 8.360 nan 0.000 0.453 29 E N 0.560 120.729 120.200 -0.051 0.000 2.077 29 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 29 E C 2.087 178.511 176.600 -0.293 0.000 0.989 29 E CA 1.153 57.488 56.400 -0.107 0.000 0.800 29 E CB -0.230 29.462 29.700 -0.013 0.000 0.746 29 E HN 0.177 nan 8.360 nan 0.000 0.452 30 K N 0.642 120.854 120.400 -0.313 0.000 1.978 30 K HA -0.132 4.187 4.320 -0.001 0.000 0.214 30 K C 2.269 178.707 176.600 -0.271 0.000 1.049 30 K CA 1.778 57.806 56.287 -0.432 0.000 0.939 30 K CB -0.286 32.102 32.500 -0.187 0.000 0.721 30 K HN 0.179 nan 8.250 nan 0.000 0.441 31 I N 1.737 122.232 120.570 -0.125 0.000 2.315 31 I HA -0.279 3.890 4.170 -0.001 0.000 0.251 31 I C 2.295 178.355 176.117 -0.095 0.000 1.125 31 I CA 1.473 62.731 61.300 -0.069 0.000 1.392 31 I CB -0.902 37.082 38.000 -0.027 0.000 1.065 31 I HN 0.178 nan 8.210 nan 0.000 0.424 32 K N 1.606 121.927 120.400 -0.132 0.000 1.984 32 K HA -0.030 4.290 4.320 -0.001 0.000 0.209 32 K C 2.220 178.728 176.600 -0.154 0.000 1.046 32 K CA 1.772 57.988 56.287 -0.119 0.000 0.934 32 K CB -0.400 32.036 32.500 -0.106 0.000 0.717 32 K HN 0.213 nan 8.250 nan 0.000 0.438 33 A N 0.318 122.969 122.820 -0.280 0.000 1.930 33 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 33 A C 2.096 179.555 177.584 -0.209 0.000 1.175 33 A CA 1.291 53.150 52.037 -0.298 0.000 0.627 33 A CB -0.682 17.919 19.000 -0.664 0.000 0.815 33 A HN 0.324 nan 8.150 nan 0.000 0.443 34 L N 0.497 121.593 121.223 -0.212 0.000 2.042 34 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 34 L C 2.643 179.477 176.870 -0.060 0.000 1.076 34 L CA 2.382 57.156 54.840 -0.109 0.000 0.749 34 L CB -0.486 41.535 42.059 -0.063 0.000 0.893 34 L HN 0.393 nan 8.230 nan 0.000 0.432 35 V N -3.823 116.063 119.914 -0.047 0.000 2.515 35 V HA -0.177 3.942 4.120 -0.001 0.000 0.250 35 V C 2.078 178.152 176.094 -0.034 0.000 1.058 35 V CA 1.560 63.853 62.300 -0.013 0.000 1.064 35 V CB -1.057 30.765 31.823 -0.002 0.000 0.675 35 V HN 0.525 nan 8.190 nan 0.000 0.461 36 E N 0.569 120.738 120.200 -0.053 0.000 2.204 36 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 36 E C 2.208 178.769 176.600 -0.066 0.000 0.989 36 E CA 1.305 57.676 56.400 -0.048 0.000 0.824 36 E CB -0.127 29.548 29.700 -0.042 0.000 0.756 36 E HN 0.539 nan 8.360 nan 0.000 0.477 37 I N 0.870 121.387 120.570 -0.087 0.000 2.206 37 I HA -0.212 3.957 4.170 -0.001 0.000 0.239 37 I C 2.495 178.504 176.117 -0.181 0.000 1.078 37 I CA 0.744 61.966 61.300 -0.130 0.000 1.367 37 I CB -1.382 36.537 38.000 -0.135 0.000 1.078 37 I HN 0.222 nan 8.210 nan 0.000 0.413 38 C N 0.927 120.114 119.300 -0.188 0.000 2.403 38 C HA -0.179 4.280 4.460 -0.001 0.000 0.277 38 C C 3.003 177.847 174.990 -0.242 0.000 1.248 38 C CA 1.474 60.299 59.018 -0.321 0.000 1.762 38 C CB -1.359 26.165 27.740 -0.359 0.000 2.014 38 C HN 0.554 nan 8.230 nan 0.000 0.486 39 T N 0.052 114.542 114.554 -0.107 0.000 2.708 39 T HA -0.202 4.148 4.350 -0.001 0.000 0.266 39 T C 1.743 176.399 174.700 -0.072 0.000 1.037 39 T CA 1.600 63.670 62.100 -0.050 0.000 1.146 39 T CB -0.281 68.573 68.868 -0.022 0.000 0.865 39 T HN 0.664 nan 8.240 nan 0.000 0.435 40 E N 0.309 120.454 120.200 -0.092 0.000 2.106 40 E HA -0.048 4.302 4.350 -0.001 0.000 0.192 40 E C 2.219 178.752 176.600 -0.113 0.000 0.984 40 E CA 0.813 57.161 56.400 -0.087 0.000 0.806 40 E CB -0.072 29.576 29.700 -0.086 0.000 0.750 40 E HN 0.452 nan 8.360 nan 0.000 0.458 41 M N 0.142 119.636 119.600 -0.177 0.000 2.200 41 M HA -0.131 4.348 4.480 -0.001 0.000 0.265 41 M C 2.232 178.443 176.300 -0.149 0.000 1.066 41 M CA 1.053 56.232 55.300 -0.202 0.000 1.127 41 M CB -0.203 32.202 32.600 -0.325 0.000 1.379 41 M HN 0.003 nan 8.290 nan 0.000 0.420 42 E N 2.015 122.125 120.200 -0.150 0.000 2.033 42 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 42 E C 1.716 178.297 176.600 -0.032 0.000 1.011 42 E CA 2.459 58.817 56.400 -0.069 0.000 0.815 42 E CB -0.300 29.397 29.700 -0.005 0.000 0.755 42 E HN 0.560 nan 8.360 nan 0.000 0.451 43 K N 0.163 120.545 120.400 -0.030 0.000 2.026 43 K HA -0.163 4.157 4.320 -0.001 0.000 0.208 43 K C 2.183 178.774 176.600 -0.015 0.000 1.048 43 K CA 1.716 57.993 56.287 -0.017 0.000 0.929 43 K CB -0.458 32.032 32.500 -0.016 0.000 0.713 43 K HN 0.164 nan 8.250 nan 0.000 0.439 44 E N 0.246 120.431 120.200 -0.025 0.000 2.265 44 E HA -0.088 4.262 4.350 -0.001 0.000 0.196 44 E C 0.882 177.483 176.600 0.001 0.000 0.996 44 E CA 0.718 57.112 56.400 -0.011 0.000 0.832 44 E CB -0.087 29.603 29.700 -0.016 0.000 0.756 44 E HN 0.722 nan 8.360 nan 0.000 0.491 45 G N 0.770 109.565 108.800 -0.007 0.000 2.159 45 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.227 45 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.227 45 G C 0.832 175.741 174.900 0.015 0.000 0.986 45 G CA 0.485 45.590 45.100 0.008 0.000 0.651 45 G HN 0.087 nan 8.290 nan 0.000 0.523 46 K N 0.285 120.680 120.400 -0.008 0.000 2.001 46 K HA 0.233 4.553 4.320 -0.001 0.000 0.208 46 K C 1.804 178.384 176.600 -0.032 0.000 1.048 46 K CA 1.827 58.117 56.287 0.006 0.000 0.932 46 K CB -0.169 32.308 32.500 -0.039 0.000 0.715 46 K HN 0.881 nan 8.250 nan 0.000 0.437 47 I N -3.943 116.559 120.570 -0.113 0.000 3.436 47 I HA 0.509 4.678 4.170 -0.001 0.000 0.296 47 I C -0.523 175.587 176.117 -0.011 0.000 1.143 47 I CA -1.012 60.220 61.300 -0.114 0.000 1.009 47 I CB 2.321 40.147 38.000 -0.290 0.000 1.301 47 I HN -0.278 nan 8.210 nan 0.000 0.503 48 S N 0.145 115.891 115.700 0.076 0.000 2.541 48 S HA 0.416 4.885 4.470 -0.001 0.000 0.271 48 S C -1.097 173.629 174.600 0.209 0.000 1.133 48 S CA -0.947 57.324 58.200 0.118 0.000 0.876 48 S CB 1.986 65.227 63.200 0.069 0.000 1.105 48 S HN 0.464 nan 8.310 nan 0.000 0.470 49 K N 2.319 122.795 120.400 0.127 0.000 2.276 49 K HA 0.463 4.783 4.320 -0.001 0.000 0.283 49 K C -0.164 176.394 176.600 -0.071 0.000 1.044 49 K CA -0.142 56.116 56.287 -0.048 0.000 0.944 49 K CB 0.340 32.782 32.500 -0.096 0.000 1.012 49 K HN 0.590 nan 8.250 nan 0.000 0.472 50 I N -1.395 119.095 120.570 -0.133 0.000 2.693 50 I HA 0.513 4.682 4.170 -0.001 0.000 0.303 50 I C 0.503 176.556 176.117 -0.108 0.000 1.025 50 I CA -1.108 60.139 61.300 -0.089 0.000 1.086 50 I CB 1.637 39.604 38.000 -0.056 0.000 1.268 50 I HN 0.522 nan 8.210 nan 0.000 0.440 51 G N 2.901 111.655 108.800 -0.078 0.000 2.611 51 G HA2 0.388 4.348 3.960 -0.001 0.000 0.273 51 G HA3 0.388 4.348 3.960 -0.001 0.000 0.273 51 G C -2.034 172.816 174.900 -0.083 0.000 1.305 51 G CA -1.014 44.039 45.100 -0.077 0.000 1.010 51 G HN 0.608 nan 8.290 nan 0.000 0.509 52 P HA 0.081 nan 4.420 nan 0.000 0.245 52 P C 1.230 178.483 177.300 -0.080 0.000 1.206 52 P CA 0.661 63.714 63.100 -0.079 0.000 0.781 52 P CB 0.340 31.998 31.700 -0.070 0.000 0.994 53 E N -0.660 119.496 120.200 -0.073 0.000 2.333 53 E HA -0.147 4.203 4.350 -0.001 0.000 0.198 53 E C 0.860 177.396 176.600 -0.107 0.000 1.007 53 E CA 0.713 57.067 56.400 -0.078 0.000 0.845 53 E CB -1.208 28.456 29.700 -0.060 0.000 0.766 53 E HN 0.050 nan 8.360 nan 0.000 0.507 54 N N 1.838 120.475 118.700 -0.105 0.000 2.402 54 N HA 0.049 4.788 4.740 -0.001 0.000 0.252 54 N C -1.606 173.782 175.510 -0.203 0.000 1.118 54 N CA -1.474 51.497 53.050 -0.133 0.000 0.945 54 N CB 1.062 39.521 38.487 -0.046 0.000 1.147 54 N HN 0.062 nan 8.380 nan 0.000 0.495 55 P HA -0.016 nan 4.420 nan 0.000 0.241 55 P C -0.405 176.685 177.300 -0.350 0.000 1.191 55 P CA 0.564 63.422 63.100 -0.403 0.000 0.771 55 P CB 0.147 31.556 31.700 -0.483 0.000 0.929 56 Y N 0.431 120.753 120.300 0.037 0.000 2.392 56 Y HA 0.586 5.136 4.550 -0.001 0.000 0.323 56 Y C 1.206 177.145 175.900 0.066 0.000 1.291 56 Y CA -0.690 57.452 58.100 0.070 0.000 1.345 56 Y CB 0.373 38.901 38.460 0.113 0.000 1.320 56 Y HN -0.099 nan 8.280 nan 0.000 0.518 57 N N -1.172 117.695 118.700 0.278 0.000 3.452 57 N HA 0.210 4.949 4.740 -0.001 0.000 0.231 57 N C -2.103 173.496 175.510 0.148 0.000 1.264 57 N CA -0.323 52.835 53.050 0.180 0.000 0.928 57 N CB 1.767 40.308 38.487 0.089 0.000 1.547 57 N HN 0.662 nan 8.380 nan 0.000 0.509 58 T N 2.691 117.304 114.554 0.099 0.000 3.032 58 T HA 0.478 4.827 4.350 -0.001 0.000 0.312 58 T C -2.853 171.752 174.700 -0.157 0.000 1.078 58 T CA -0.696 61.380 62.100 -0.040 0.000 1.028 58 T CB 2.355 71.136 68.868 -0.144 0.000 1.091 58 T HN 0.339 nan 8.240 nan 0.000 0.457 59 P HA 0.226 nan 4.420 nan 0.000 0.265 59 P C -0.365 176.678 177.300 -0.427 0.000 1.193 59 P CA -0.206 62.536 63.100 -0.596 0.000 0.765 59 P CB 0.671 31.596 31.700 -1.292 0.000 0.823 60 V N 1.388 121.149 119.914 -0.256 0.000 3.113 60 V HA 0.919 5.039 4.120 -0.001 0.000 0.316 60 V C -0.617 175.638 176.094 0.268 0.000 1.125 60 V CA -0.871 61.403 62.300 -0.043 0.000 1.026 60 V CB 1.710 33.500 31.823 -0.055 0.000 1.080 60 V HN 0.620 nan 8.190 nan 0.000 0.444 61 F N -0.710 119.277 119.950 0.063 0.000 2.858 61 F HA 1.006 5.532 4.527 -0.001 0.000 0.319 61 F C -0.590 175.304 175.800 0.156 0.000 1.166 61 F CA -0.790 57.314 58.000 0.173 0.000 0.899 61 F CB 0.674 39.879 39.000 0.342 0.000 1.332 61 F HN 1.009 nan 8.300 nan 0.000 0.461 62 A N 1.043 124.070 122.820 0.345 0.000 2.430 62 A HA 0.922 5.241 4.320 -0.001 0.000 0.300 62 A C -1.687 176.248 177.584 0.585 0.000 1.124 62 A CA -0.920 51.320 52.037 0.339 0.000 0.766 62 A CB 1.789 20.956 19.000 0.279 0.000 1.328 62 A HN 1.314 nan 8.150 nan 0.000 0.424 63 I N -0.074 120.805 120.570 0.514 0.000 2.752 63 I HA 0.387 4.556 4.170 -0.001 0.000 0.295 63 I C -0.754 175.346 176.117 -0.029 0.000 1.219 63 I CA -0.665 60.798 61.300 0.272 0.000 1.030 63 I CB 1.986 40.098 38.000 0.188 0.000 1.259 63 I HN 0.740 nan 8.210 nan 0.000 0.423 64 K N 5.071 125.238 120.400 -0.387 0.000 2.219 64 K HA 0.293 4.612 4.320 -0.001 0.000 0.258 64 K C -0.329 176.111 176.600 -0.266 0.000 1.008 64 K CA -0.297 55.640 56.287 -0.583 0.000 0.928 64 K CB 1.028 33.135 32.500 -0.656 0.000 0.983 64 K HN 0.499 nan 8.250 nan 0.000 0.484 65 K N 0.999 121.258 120.400 -0.235 0.000 2.651 65 K HA 0.204 4.524 4.320 -0.001 0.000 0.283 65 K C 1.211 177.744 176.600 -0.113 0.000 1.018 65 K CA -0.826 55.385 56.287 -0.127 0.000 1.127 65 K CB 0.266 32.715 32.500 -0.085 0.000 1.501 65 K HN 0.197 nan 8.250 nan 0.000 0.608 66 K N 1.102 121.456 120.400 -0.078 0.000 2.031 66 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 66 K C 1.210 177.774 176.600 -0.061 0.000 1.049 66 K CA 1.800 58.050 56.287 -0.062 0.000 0.939 66 K CB -0.147 32.327 32.500 -0.042 0.000 0.717 66 K HN 0.425 nan 8.250 nan 0.000 0.438 67 D N -0.618 119.747 120.400 -0.059 0.000 2.367 67 D HA 0.080 4.720 4.640 -0.001 0.000 0.207 67 D C -0.036 176.221 176.300 -0.072 0.000 1.034 67 D CA 0.159 54.129 54.000 -0.051 0.000 0.861 67 D CB 0.486 41.267 40.800 -0.032 0.000 0.943 67 D HN -0.075 nan 8.370 nan 0.000 0.515 68 S N -1.708 113.925 115.700 -0.112 0.000 3.018 68 S HA -0.225 4.245 4.470 -0.001 0.000 0.274 68 S C 1.583 176.100 174.600 -0.138 0.000 1.300 68 S CA 0.999 59.096 58.200 -0.170 0.000 1.179 68 S CB -1.696 61.416 63.200 -0.146 0.000 1.427 68 S HN 0.330 nan 8.310 nan 0.000 0.668 69 T N 1.107 115.615 114.554 -0.077 0.000 2.607 69 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 69 T C 1.023 175.717 174.700 -0.010 0.000 1.049 69 T CA 1.430 63.514 62.100 -0.027 0.000 1.162 69 T CB 0.007 68.873 68.868 -0.004 0.000 0.863 69 T HN 0.501 nan 8.240 nan 0.000 0.424 70 K N -1.250 119.129 120.400 -0.035 0.000 2.261 70 K HA 0.494 4.813 4.320 -0.001 0.000 0.242 70 K C -1.491 175.084 176.600 -0.041 0.000 1.083 70 K CA -0.883 55.451 56.287 0.079 0.000 0.880 70 K CB 1.506 34.066 32.500 0.100 0.000 1.353 70 K HN 0.091 nan 8.250 nan 0.000 0.486 71 W N 0.522 121.826 121.300 0.006 0.000 2.762 71 W HA 0.500 5.160 4.660 -0.001 0.000 0.355 71 W C -0.333 176.190 176.519 0.006 0.000 1.124 71 W CA -0.542 56.809 57.345 0.010 0.000 1.141 71 W CB 0.882 30.351 29.460 0.015 0.000 1.432 71 W HN 0.350 nan 8.180 nan 0.000 0.586 72 R N 2.474 123.131 120.500 0.260 0.000 2.388 72 R HA 0.261 4.601 4.340 -0.001 0.000 0.314 72 R C -0.336 176.040 176.300 0.128 0.000 0.959 72 R CA -0.686 55.507 56.100 0.155 0.000 0.851 72 R CB 0.886 31.231 30.300 0.076 0.000 1.168 72 R HN 0.234 nan 8.270 nan 0.000 0.472 73 K N 6.336 126.801 120.400 0.107 0.000 2.378 73 K HA 0.158 4.477 4.320 -0.001 0.000 0.288 73 K C -0.940 175.640 176.600 -0.034 0.000 1.057 73 K CA 0.110 56.410 56.287 0.021 0.000 0.971 73 K CB 0.281 32.777 32.500 -0.007 0.000 0.975 73 K HN 0.631 nan 8.250 nan 0.000 0.475 74 L N 3.099 124.153 121.223 -0.281 0.000 2.286 74 L HA 0.586 4.926 4.340 -0.001 0.000 0.265 74 L C -0.599 175.944 176.870 -0.545 0.000 1.012 74 L CA -1.349 53.220 54.840 -0.451 0.000 0.818 74 L CB 2.129 43.710 42.059 -0.796 0.000 1.337 74 L HN 0.207 nan 8.230 nan 0.000 0.438 75 V N -0.257 119.398 119.914 -0.431 0.000 2.612 75 V HA 0.141 4.260 4.120 -0.001 0.000 0.301 75 V C -0.902 175.026 176.094 -0.277 0.000 1.059 75 V CA -0.574 61.436 62.300 -0.485 0.000 0.886 75 V CB 1.791 33.102 31.823 -0.854 0.000 1.007 75 V HN 0.661 nan 8.190 nan 0.000 0.426 76 D N 3.490 123.860 120.400 -0.050 0.000 2.671 76 D HA 0.162 4.801 4.640 -0.001 0.000 0.228 76 D C 0.486 176.803 176.300 0.029 0.000 1.102 76 D CA -0.109 53.995 54.000 0.174 0.000 1.044 76 D CB -0.158 40.858 40.800 0.359 0.000 1.113 76 D HN 0.369 nan 8.370 nan 0.000 0.480 77 F N 1.117 121.149 119.950 0.138 0.000 2.716 77 F HA 0.171 4.698 4.527 -0.001 0.000 0.301 77 F C 2.007 177.903 175.800 0.160 0.000 1.210 77 F CA -0.003 58.082 58.000 0.141 0.000 1.422 77 F CB -0.179 38.932 39.000 0.184 0.000 1.073 77 F HN 0.213 nan 8.300 nan 0.000 0.525 78 R N -0.020 120.653 120.500 0.289 0.000 2.103 78 R HA -0.176 4.163 4.340 -0.001 0.000 0.242 78 R C 2.015 178.435 176.300 0.199 0.000 1.142 78 R CA 1.442 57.675 56.100 0.221 0.000 0.960 78 R CB -0.177 30.234 30.300 0.184 0.000 0.858 78 R HN 0.189 nan 8.270 nan 0.000 0.439 79 E N 0.563 120.881 120.200 0.196 0.000 2.150 79 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 79 E C 1.871 178.575 176.600 0.172 0.000 0.985 79 E CA 0.720 57.217 56.400 0.160 0.000 0.814 79 E CB -0.140 29.646 29.700 0.142 0.000 0.752 79 E HN 0.141 nan 8.360 nan 0.000 0.466 80 L N 1.633 123.012 121.223 0.259 0.000 2.217 80 L HA -0.041 4.299 4.340 -0.001 0.000 0.211 80 L C 1.348 178.375 176.870 0.262 0.000 1.107 80 L CA 1.375 56.365 54.840 0.249 0.000 0.783 80 L CB -0.447 41.818 42.059 0.344 0.000 0.919 80 L HN -0.029 nan 8.230 nan 0.000 0.442 81 N N -0.085 118.769 118.700 0.257 0.000 2.270 81 N HA -0.129 4.610 4.740 -0.001 0.000 0.181 81 N C 1.643 177.229 175.510 0.127 0.000 1.016 81 N CA 0.967 54.126 53.050 0.182 0.000 0.870 81 N CB -0.092 38.475 38.487 0.133 0.000 0.979 81 N HN 0.451 nan 8.380 nan 0.000 0.431 82 K N 0.869 121.338 120.400 0.115 0.000 2.057 82 K HA 0.002 4.321 4.320 -0.001 0.000 0.206 82 K C 2.026 178.664 176.600 0.065 0.000 1.050 82 K CA 0.991 57.326 56.287 0.080 0.000 0.935 82 K CB 0.055 32.599 32.500 0.074 0.000 0.715 82 K HN 0.166 nan 8.250 nan 0.000 0.439 83 R N 0.121 120.660 120.500 0.065 0.000 2.112 83 R HA 0.017 4.357 4.340 -0.001 0.000 0.216 83 R C 1.327 177.654 176.300 0.046 0.000 1.080 83 R CA 0.448 56.562 56.100 0.022 0.000 0.996 83 R CB -0.212 30.064 30.300 -0.039 0.000 0.902 83 R HN 0.051 nan 8.270 nan 0.000 0.449 84 T N 1.657 116.294 114.554 0.138 0.000 2.906 84 T HA -0.053 4.297 4.350 -0.001 0.000 0.320 84 T C 0.217 174.993 174.700 0.127 0.000 1.088 84 T CA -0.416 61.840 62.100 0.261 0.000 1.120 84 T CB 0.647 69.830 68.868 0.525 0.000 1.000 84 T HN 0.266 nan 8.240 nan 0.000 0.550 85 Q N 2.581 122.413 119.800 0.052 0.000 2.479 85 Q HA 0.172 4.512 4.340 -0.001 0.000 0.267 85 Q C -0.653 175.190 176.000 -0.261 0.000 1.071 85 Q CA -0.365 55.350 55.803 -0.146 0.000 0.935 85 Q CB 0.167 28.744 28.738 -0.267 0.000 1.295 85 Q HN 0.552 nan 8.270 nan 0.000 0.476 86 D N 0.664 120.923 120.400 -0.236 0.000 2.341 86 D HA 0.306 4.946 4.640 -0.001 0.000 0.245 86 D C -1.150 174.931 176.300 -0.365 0.000 1.106 86 D CA 0.107 54.019 54.000 -0.147 0.000 0.905 86 D CB 0.459 41.235 40.800 -0.039 0.000 1.202 86 D HN 0.312 nan 8.370 nan 0.000 0.426 87 F N 0.799 120.698 119.950 -0.085 0.000 2.522 87 F HA 0.329 4.856 4.527 -0.001 0.000 0.324 87 F C -0.055 175.769 175.800 0.039 0.000 1.077 87 F CA -1.192 56.769 58.000 -0.065 0.000 0.944 87 F CB 1.082 39.971 39.000 -0.186 0.000 1.175 87 F HN 0.256 nan 8.300 nan 0.000 0.468 88 W N 4.294 125.627 121.300 0.056 0.000 2.335 88 W HA 0.255 4.915 4.660 -0.001 0.000 0.306 88 W C -0.530 175.997 176.519 0.014 0.000 1.216 88 W CA -0.562 56.794 57.345 0.017 0.000 1.237 88 W CB 0.948 30.402 29.460 -0.011 0.000 1.243 88 W HN 0.501 nan 8.180 nan 0.000 0.493 89 E N 3.430 123.314 120.200 -0.526 0.000 2.360 89 E HA -0.011 4.339 4.350 -0.001 0.000 0.269 89 E C 1.006 177.385 176.600 -0.368 0.000 1.022 89 E CA 0.045 56.203 56.400 -0.404 0.000 0.887 89 E CB 1.886 31.340 29.700 -0.410 0.000 0.990 89 E HN 0.503 nan 8.360 nan 0.000 0.426 90 V N 0.035 119.851 119.914 -0.163 0.000 2.685 90 V HA 0.018 4.137 4.120 -0.001 0.000 0.244 90 V C 0.900 176.942 176.094 -0.087 0.000 1.054 90 V CA 0.264 62.521 62.300 -0.073 0.000 1.076 90 V CB -0.160 31.649 31.823 -0.024 0.000 0.725 90 V HN 0.350 nan 8.190 nan 0.000 0.467 91 Q N 1.284 121.016 119.800 -0.115 0.000 2.256 91 Q HA 0.214 4.553 4.340 -0.001 0.000 0.281 91 Q C 0.770 176.722 176.000 -0.080 0.000 1.162 91 Q CA 0.533 56.282 55.803 -0.091 0.000 0.943 91 Q CB 1.046 29.706 28.738 -0.129 0.000 1.195 91 Q HN 0.670 nan 8.270 nan 0.000 0.403 92 L N 0.642 121.844 121.223 -0.036 0.000 2.477 92 L HA 0.257 4.597 4.340 -0.001 0.000 0.220 92 L C 1.154 178.020 176.870 -0.006 0.000 1.106 92 L CA 0.370 55.191 54.840 -0.032 0.000 0.851 92 L CB 0.194 42.251 42.059 -0.003 0.000 0.994 92 L HN 0.602 nan 8.230 nan 0.000 0.462 93 G N -0.151 108.667 108.800 0.030 0.000 2.570 93 G HA2 0.569 4.529 3.960 -0.001 0.000 0.310 93 G HA3 0.569 4.529 3.960 -0.001 0.000 0.310 93 G C -1.766 173.205 174.900 0.118 0.000 1.266 93 G CA -0.570 44.560 45.100 0.050 0.000 0.825 93 G HN -0.110 nan 8.290 nan 0.000 0.483 94 I N 1.493 122.112 120.570 0.082 0.000 2.498 94 I HA 0.367 4.536 4.170 -0.001 0.000 0.290 94 I C -2.185 173.928 176.117 -0.007 0.000 1.032 94 I CA -1.763 59.569 61.300 0.052 0.000 1.073 94 I CB 2.424 40.416 38.000 -0.014 0.000 1.251 94 I HN 0.205 nan 8.210 nan 0.000 0.426 95 P HA 0.108 nan 4.420 nan 0.000 0.269 95 P C -0.988 176.205 177.300 -0.178 0.000 1.215 95 P CA 0.043 63.158 63.100 0.024 0.000 0.780 95 P CB 0.375 32.205 31.700 0.216 0.000 0.898 96 H N 3.135 122.052 119.070 -0.255 0.000 2.609 96 H HA 0.178 4.733 4.556 -0.001 0.000 0.344 96 H C -1.874 173.116 175.328 -0.562 0.000 1.040 96 H CA -2.173 53.596 56.048 -0.466 0.000 1.216 96 H CB 2.206 31.703 29.762 -0.440 0.000 1.529 96 H HN 0.223 nan 8.280 nan 0.000 0.519 97 P HA -0.186 nan 4.420 nan 0.000 0.217 97 P C 1.068 177.978 177.300 -0.651 0.000 1.151 97 P CA 1.655 64.200 63.100 -0.925 0.000 0.849 97 P CB 0.091 30.734 31.700 -1.762 0.000 0.787 98 A N -0.043 122.562 122.820 -0.358 0.000 2.125 98 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 98 A C 2.270 180.078 177.584 0.374 0.000 1.156 98 A CA 1.589 53.675 52.037 0.082 0.000 0.671 98 A CB -1.481 17.648 19.000 0.215 0.000 0.794 98 A HN 0.367 nan 8.150 nan 0.000 0.459 99 G N -1.092 107.772 108.800 0.108 0.000 3.337 99 G HA2 0.441 4.400 3.960 -0.001 0.000 0.246 99 G HA3 0.441 4.400 3.960 -0.001 0.000 0.246 99 G C 0.215 175.236 174.900 0.201 0.000 1.131 99 G CA -0.353 44.830 45.100 0.137 0.000 0.773 99 G HN 0.341 nan 8.290 nan 0.000 0.544 100 L N 0.689 122.009 121.223 0.163 0.000 2.334 100 L HA 0.433 4.772 4.340 -0.001 0.000 0.277 100 L C 0.180 177.170 176.870 0.200 0.000 1.075 100 L CA -0.568 54.303 54.840 0.051 0.000 0.804 100 L CB 1.609 43.590 42.059 -0.130 0.000 1.174 100 L HN -0.005 nan 8.230 nan 0.000 0.438 101 K N 2.395 122.835 120.400 0.067 0.000 2.139 101 K HA 0.343 4.663 4.320 -0.001 0.000 0.243 101 K C -0.653 175.856 176.600 -0.151 0.000 0.983 101 K CA -1.042 55.274 56.287 0.048 0.000 0.890 101 K CB 1.149 33.694 32.500 0.075 0.000 1.090 101 K HN 0.337 nan 8.250 nan 0.000 0.445 102 K N 2.112 122.436 120.400 -0.126 0.000 2.270 102 K HA 0.257 4.577 4.320 -0.001 0.000 0.276 102 K C -0.567 175.972 176.600 -0.102 0.000 1.023 102 K CA -0.251 55.929 56.287 -0.179 0.000 0.955 102 K CB 0.672 33.139 32.500 -0.054 0.000 0.975 102 K HN 0.329 nan 8.250 nan 0.000 0.471 103 K N 2.467 122.800 120.400 -0.112 0.000 2.468 103 K HA 0.154 4.474 4.320 -0.001 0.000 0.252 103 K C 0.401 176.949 176.600 -0.087 0.000 0.932 103 K CA -0.909 55.330 56.287 -0.081 0.000 0.794 103 K CB 2.161 34.610 32.500 -0.086 0.000 1.241 103 K HN 0.450 nan 8.250 nan 0.000 0.428 104 K N 1.151 121.510 120.400 -0.069 0.000 2.032 104 K HA -0.115 4.205 4.320 -0.001 0.000 0.218 104 K C 0.681 177.209 176.600 -0.121 0.000 1.054 104 K CA 1.686 57.932 56.287 -0.068 0.000 0.941 104 K CB -0.057 32.415 32.500 -0.047 0.000 0.720 104 K HN 0.453 nan 8.250 nan 0.000 0.449 105 S N -1.346 114.212 115.700 -0.237 0.000 2.566 105 S HA 0.703 5.173 4.470 -0.001 0.000 0.298 105 S C -1.598 172.599 174.600 -0.672 0.000 1.083 105 S CA -0.833 57.096 58.200 -0.452 0.000 0.978 105 S CB 1.464 64.288 63.200 -0.627 0.000 1.073 105 S HN -0.007 nan 8.310 nan 0.000 0.491 106 V N 2.334 121.914 119.914 -0.557 0.000 3.087 106 V HA 0.806 4.925 4.120 -0.001 0.000 0.306 106 V C -0.533 175.303 176.094 -0.430 0.000 1.187 106 V CA -0.683 61.276 62.300 -0.569 0.000 0.999 106 V CB 2.163 33.576 31.823 -0.683 0.000 1.049 106 V HN 1.080 nan 8.190 nan 0.000 0.431 107 T N -0.338 113.929 114.554 -0.479 0.000 2.853 107 T HA 0.760 5.110 4.350 -0.001 0.000 0.311 107 T C -1.165 173.310 174.700 -0.374 0.000 1.307 107 T CA -0.564 61.364 62.100 -0.287 0.000 1.019 107 T CB 1.778 70.692 68.868 0.077 0.000 1.264 107 T HN 1.689 nan 8.240 nan 0.000 0.497 108 V N 0.661 120.520 119.914 -0.092 0.000 2.488 108 V HA 0.837 4.957 4.120 -0.001 0.000 0.293 108 V C -1.563 174.631 176.094 0.166 0.000 1.027 108 V CA -0.724 61.602 62.300 0.044 0.000 0.862 108 V CB 0.660 32.596 31.823 0.188 0.000 1.008 108 V HN 0.911 nan 8.190 nan 0.000 0.428 109 L N 4.036 125.335 121.223 0.128 0.000 2.298 109 L HA 0.864 5.203 4.340 -0.001 0.000 0.268 109 L C -0.204 176.750 176.870 0.141 0.000 1.010 109 L CA 0.070 54.979 54.840 0.115 0.000 0.812 109 L CB 1.647 43.746 42.059 0.068 0.000 1.331 109 L HN 0.996 nan 8.230 nan 0.000 0.450 110 D N -0.549 119.918 120.400 0.112 0.000 2.836 110 D HA 0.188 4.828 4.640 -0.001 0.000 0.215 110 D C -1.774 174.580 176.300 0.089 0.000 1.255 110 D CA -0.300 53.769 54.000 0.114 0.000 0.822 110 D CB 2.012 42.876 40.800 0.106 0.000 1.656 110 D HN 0.159 nan 8.370 nan 0.000 0.511 111 V N 2.887 122.861 119.914 0.100 0.000 2.356 111 V HA 0.424 4.544 4.120 -0.001 0.000 0.258 111 V C 1.522 177.652 176.094 0.059 0.000 1.065 111 V CA -0.233 62.128 62.300 0.101 0.000 0.935 111 V CB 0.662 32.591 31.823 0.177 0.000 1.061 111 V HN 0.626 nan 8.190 nan 0.000 0.484 112 G N 3.607 112.442 108.800 0.059 0.000 2.178 112 G HA2 0.162 4.122 3.960 -0.001 0.000 0.244 112 G HA3 0.162 4.122 3.960 -0.001 0.000 0.244 112 G C 0.122 175.063 174.900 0.068 0.000 1.213 112 G CA -0.055 45.076 45.100 0.052 0.000 0.912 112 G HN 0.900 nan 8.290 nan 0.000 0.474 113 D N 0.402 120.836 120.400 0.058 0.000 2.812 113 D HA -0.182 4.457 4.640 -0.001 0.000 0.237 113 D C 1.319 177.657 176.300 0.063 0.000 1.162 113 D CA 1.074 55.160 54.000 0.144 0.000 0.740 113 D CB -1.187 39.779 40.800 0.278 0.000 1.000 113 D HN 0.696 nan 8.370 nan 0.000 0.416 114 A N 0.030 122.755 122.820 -0.158 0.000 1.874 114 A HA -0.151 4.169 4.320 -0.001 0.000 0.214 114 A C 1.792 179.316 177.584 -0.101 0.000 1.189 114 A CA 0.834 52.764 52.037 -0.178 0.000 0.615 114 A CB -0.354 18.310 19.000 -0.561 0.000 0.830 114 A HN 0.383 nan 8.150 nan 0.000 0.443 115 Y N -0.385 119.585 120.300 -0.550 0.000 2.151 115 Y HA -0.175 4.374 4.550 -0.001 0.000 0.284 115 Y C 1.506 177.284 175.900 -0.203 0.000 1.166 115 Y CA 0.444 58.282 58.100 -0.437 0.000 1.163 115 Y CB -1.262 36.797 38.460 -0.669 0.000 0.974 115 Y HN 0.339 nan 8.280 nan 0.000 0.511 116 F N 0.183 120.259 119.950 0.210 0.000 2.712 116 F HA 0.089 4.615 4.527 -0.001 0.000 0.297 116 F C 1.237 177.119 175.800 0.137 0.000 1.278 116 F CA 0.461 58.556 58.000 0.158 0.000 1.441 116 F CB -0.946 38.113 39.000 0.099 0.000 1.063 116 F HN 0.024 nan 8.300 nan 0.000 0.511 117 S N -2.308 113.559 115.700 0.278 0.000 3.067 117 S HA 0.390 4.859 4.470 -0.001 0.000 0.253 117 S C -0.508 174.224 174.600 0.221 0.000 0.942 117 S CA -0.367 57.972 58.200 0.233 0.000 1.197 117 S CB -0.452 62.882 63.200 0.223 0.000 1.143 117 S HN -0.123 nan 8.310 nan 0.000 0.638 118 V N 2.595 122.641 119.914 0.219 0.000 2.531 118 V HA 0.564 4.684 4.120 -0.001 0.000 0.301 118 V C -2.917 173.261 176.094 0.140 0.000 1.034 118 V CA -2.099 60.306 62.300 0.175 0.000 0.865 118 V CB 1.879 33.819 31.823 0.195 0.000 0.995 118 V HN 0.092 nan 8.190 nan 0.000 0.424 119 P HA 0.227 nan 4.420 nan 0.000 0.276 119 P C -0.580 176.772 177.300 0.086 0.000 1.243 119 P CA -0.230 62.932 63.100 0.104 0.000 0.768 119 P CB 0.758 32.514 31.700 0.093 0.000 0.856 120 L N 3.477 124.748 121.223 0.081 0.000 2.371 120 L HA 0.334 4.674 4.340 -0.001 0.000 0.272 120 L C 0.166 177.073 176.870 0.061 0.000 1.124 120 L CA -0.344 54.524 54.840 0.046 0.000 0.816 120 L CB 0.054 42.111 42.059 -0.003 0.000 1.129 120 L HN 0.232 nan 8.230 nan 0.000 0.448 121 D N 2.508 122.947 120.400 0.065 0.000 2.583 121 D HA -0.101 4.539 4.640 -0.001 0.000 0.232 121 D C 1.077 177.441 176.300 0.107 0.000 1.128 121 D CA 0.964 55.018 54.000 0.091 0.000 0.859 121 D CB 0.713 41.578 40.800 0.107 0.000 1.169 121 D HN 0.779 nan 8.370 nan 0.000 0.481 122 E N 2.182 122.434 120.200 0.086 0.000 2.021 122 E HA -0.266 4.083 4.350 -0.001 0.000 0.200 122 E C 0.984 177.620 176.600 0.060 0.000 1.015 122 E CA 1.506 57.946 56.400 0.067 0.000 0.824 122 E CB 0.110 29.841 29.700 0.052 0.000 0.762 122 E HN 0.580 nan 8.360 nan 0.000 0.454 123 D N -0.545 119.900 120.400 0.075 0.000 2.271 123 D HA -0.177 4.463 4.640 -0.001 0.000 0.207 123 D C 1.505 177.817 176.300 0.020 0.000 0.983 123 D CA 0.757 54.787 54.000 0.051 0.000 0.878 123 D CB -0.197 40.661 40.800 0.096 0.000 0.920 123 D HN 0.210 nan 8.370 nan 0.000 0.479 124 F N 1.163 121.088 119.950 -0.042 0.000 2.473 124 F HA 0.063 4.590 4.527 -0.001 0.000 0.294 124 F C 2.136 177.825 175.800 -0.186 0.000 1.103 124 F CA 0.319 58.298 58.000 -0.034 0.000 1.442 124 F CB 0.201 39.220 39.000 0.031 0.000 1.097 124 F HN -0.220 nan 8.300 nan 0.000 0.547 125 R N 0.641 121.135 120.500 -0.011 0.000 2.133 125 R HA -0.234 4.105 4.340 -0.001 0.000 0.247 125 R C 2.029 178.249 176.300 -0.132 0.000 1.151 125 R CA 1.912 57.991 56.100 -0.036 0.000 0.971 125 R CB -0.582 29.736 30.300 0.030 0.000 0.866 125 R HN 0.311 nan 8.270 nan 0.000 0.447 126 K N 0.102 120.325 120.400 -0.295 0.000 2.059 126 K HA -0.214 4.105 4.320 -0.001 0.000 0.212 126 K C 1.928 178.386 176.600 -0.236 0.000 1.050 126 K CA 1.935 58.065 56.287 -0.263 0.000 0.927 126 K CB -0.411 31.850 32.500 -0.398 0.000 0.714 126 K HN 0.264 nan 8.250 nan 0.000 0.447 127 Y N 1.108 121.188 120.300 -0.367 0.000 2.483 127 Y HA -0.112 4.438 4.550 -0.001 0.000 0.291 127 Y C 2.301 178.094 175.900 -0.178 0.000 1.143 127 Y CA 1.157 58.939 58.100 -0.531 0.000 1.289 127 Y CB -1.049 36.876 38.460 -0.892 0.000 0.983 127 Y HN 0.178 nan 8.280 nan 0.000 0.556 128 T N -2.251 112.325 114.554 0.038 0.000 3.278 128 T HA 0.560 4.910 4.350 -0.001 0.000 0.251 128 T C 0.691 175.725 174.700 0.557 0.000 1.039 128 T CA -0.063 62.213 62.100 0.294 0.000 0.935 128 T CB -0.694 68.232 68.868 0.096 0.000 1.034 128 T HN 0.214 nan 8.240 nan 0.000 0.575 129 A N 1.803 124.873 122.820 0.417 0.000 2.425 129 A HA 0.612 4.932 4.320 -0.001 0.000 0.249 129 A C -0.100 177.768 177.584 0.473 0.000 1.084 129 A CA -0.627 51.657 52.037 0.410 0.000 0.781 129 A CB -0.225 18.929 19.000 0.257 0.000 1.019 129 A HN 0.738 nan 8.150 nan 0.000 0.490 130 F N -0.791 119.259 119.950 0.166 0.000 2.692 130 F HA 0.856 5.382 4.527 -0.001 0.000 0.320 130 F C -0.436 175.411 175.800 0.077 0.000 1.123 130 F CA -1.062 56.990 58.000 0.086 0.000 0.961 130 F CB 1.121 40.161 39.000 0.067 0.000 1.383 130 F HN 0.355 nan 8.300 nan 0.000 0.483 131 T N 2.509 117.088 114.554 0.041 0.000 2.886 131 T HA 0.679 5.028 4.350 -0.001 0.000 0.292 131 T C -0.785 173.933 174.700 0.031 0.000 1.012 131 T CA -0.531 61.521 62.100 -0.080 0.000 0.982 131 T CB 1.552 70.384 68.868 -0.061 0.000 1.018 131 T HN 0.791 nan 8.240 nan 0.000 0.451 132 I N 1.537 122.109 120.570 0.003 0.000 2.389 132 I HA 0.663 4.832 4.170 -0.001 0.000 0.288 132 I C -2.662 173.461 176.117 0.011 0.000 0.999 132 I CA -2.709 58.629 61.300 0.063 0.000 1.129 132 I CB 1.925 40.005 38.000 0.135 0.000 1.288 132 I HN 0.312 nan 8.210 nan 0.000 0.444 133 P HA 0.226 nan 4.420 nan 0.000 0.279 133 P C -0.153 177.148 177.300 0.001 0.000 1.282 133 P CA -0.288 62.815 63.100 0.004 0.000 0.788 133 P CB 0.874 32.587 31.700 0.021 0.000 1.139 134 S N -0.685 115.012 115.700 -0.005 0.000 2.671 134 S HA 0.206 4.676 4.470 -0.001 0.000 0.272 134 S C 1.734 176.334 174.600 0.000 0.000 1.174 134 S CA -0.672 57.524 58.200 -0.006 0.000 1.004 134 S CB -0.343 62.850 63.200 -0.011 0.000 1.077 134 S HN 0.261 nan 8.310 nan 0.000 0.553 135 I N 2.126 122.694 120.570 -0.003 0.000 2.091 135 I HA -0.187 3.982 4.170 -0.001 0.000 0.239 135 I C 1.180 177.300 176.117 0.005 0.000 1.061 135 I CA 2.045 63.344 61.300 -0.002 0.000 1.317 135 I CB -1.936 36.061 38.000 -0.004 0.000 1.031 135 I HN 0.885 nan 8.210 nan 0.000 0.401 136 N N -0.294 118.410 118.700 0.005 0.000 2.416 136 N HA 0.092 4.832 4.740 -0.001 0.000 0.267 136 N C -0.459 175.058 175.510 0.011 0.000 1.294 136 N CA -0.311 52.745 53.050 0.010 0.000 0.891 136 N CB -0.895 37.596 38.487 0.007 0.000 1.238 136 N HN 0.257 nan 8.380 nan 0.000 0.508 137 N N 1.058 119.765 118.700 0.011 0.000 2.688 137 N HA -0.194 4.545 4.740 -0.001 0.000 0.258 137 N C -0.077 175.436 175.510 0.004 0.000 1.016 137 N CA 0.784 53.840 53.050 0.010 0.000 0.747 137 N CB -0.203 38.296 38.487 0.020 0.000 0.895 137 N HN 0.686 nan 8.380 nan 0.000 0.543 138 E N -0.970 119.229 120.200 -0.001 0.000 2.572 138 E HA 0.075 4.424 4.350 -0.001 0.000 0.220 138 E C -0.422 176.172 176.600 -0.010 0.000 0.945 138 E CA 0.401 56.798 56.400 -0.004 0.000 1.070 138 E CB 0.720 30.418 29.700 -0.003 0.000 1.090 138 E HN 0.174 nan 8.360 nan 0.000 0.506 139 T N 3.017 117.563 114.554 -0.014 0.000 2.928 139 T HA 0.471 4.821 4.350 -0.001 0.000 0.296 139 T C -2.797 171.886 174.700 -0.028 0.000 1.000 139 T CA -1.248 60.840 62.100 -0.021 0.000 0.989 139 T CB 2.046 70.900 68.868 -0.023 0.000 1.005 139 T HN -0.110 nan 8.240 nan 0.000 0.442 140 P HA 0.212 nan 4.420 nan 0.000 0.263 140 P C 0.494 177.759 177.300 -0.059 0.000 1.175 140 P CA 0.153 63.226 63.100 -0.045 0.000 0.761 140 P CB 0.394 32.065 31.700 -0.049 0.000 0.794 141 G N 2.261 111.022 108.800 -0.066 0.000 2.535 141 G HA2 0.541 4.501 3.960 -0.001 0.000 0.282 141 G HA3 0.541 4.501 3.960 -0.001 0.000 0.282 141 G C -0.375 174.437 174.900 -0.146 0.000 1.350 141 G CA -0.812 44.236 45.100 -0.087 0.000 1.039 141 G HN 0.578 nan 8.290 nan 0.000 0.509 142 I N -1.307 119.137 120.570 -0.209 0.000 2.378 142 I HA 0.513 4.683 4.170 -0.001 0.000 0.291 142 I C -0.164 175.645 176.117 -0.514 0.000 0.992 142 I CA -1.123 59.950 61.300 -0.380 0.000 1.154 142 I CB 1.776 39.471 38.000 -0.508 0.000 1.315 142 I HN 0.097 nan 8.210 nan 0.000 0.448 143 R N 4.845 125.061 120.500 -0.473 0.000 2.340 143 R HA 0.474 4.814 4.340 -0.001 0.000 0.300 143 R C -1.426 174.529 176.300 -0.576 0.000 1.069 143 R CA -0.373 55.473 56.100 -0.423 0.000 0.984 143 R CB 0.790 30.943 30.300 -0.244 0.000 1.003 143 R HN 0.600 nan 8.270 nan 0.000 0.459 144 Y N 0.115 120.078 120.300 -0.563 0.000 2.581 144 Y HA 0.260 4.810 4.550 -0.001 0.000 0.345 144 Y C 0.026 175.783 175.900 -0.238 0.000 1.036 144 Y CA -0.931 56.843 58.100 -0.542 0.000 1.042 144 Y CB 2.148 40.034 38.460 -0.957 0.000 1.289 144 Y HN 0.469 nan 8.280 nan 0.000 0.471 145 Q N 0.187 120.141 119.800 0.257 0.000 2.379 145 Q HA 0.520 4.860 4.340 -0.001 0.000 0.278 145 Q C -2.120 174.099 176.000 0.365 0.000 1.068 145 Q CA -1.100 54.935 55.803 0.387 0.000 0.816 145 Q CB 2.102 30.968 28.738 0.213 0.000 1.387 145 Q HN 0.594 nan 8.270 nan 0.000 0.413 146 Y N 1.625 122.088 120.300 0.271 0.000 2.346 146 Y HA 0.194 4.744 4.550 -0.001 0.000 0.330 146 Y C 0.818 176.776 175.900 0.098 0.000 1.178 146 Y CA 0.133 58.337 58.100 0.174 0.000 1.331 146 Y CB 0.907 39.443 38.460 0.127 0.000 1.253 146 Y HN 0.730 nan 8.280 nan 0.000 0.529 147 N N 1.140 119.963 118.700 0.205 0.000 2.171 147 N HA 0.103 4.843 4.740 -0.001 0.000 0.212 147 N C -0.737 174.868 175.510 0.158 0.000 1.184 147 N CA 0.311 53.445 53.050 0.140 0.000 0.888 147 N CB 1.455 39.997 38.487 0.092 0.000 1.038 147 N HN 0.360 nan 8.380 nan 0.000 0.517 148 V N 0.640 120.699 119.914 0.242 0.000 3.158 148 V HA 0.391 4.510 4.120 -0.001 0.000 0.311 148 V C -1.035 175.210 176.094 0.253 0.000 1.181 148 V CA -0.896 61.551 62.300 0.245 0.000 1.054 148 V CB 2.358 34.362 31.823 0.301 0.000 1.085 148 V HN -0.178 nan 8.190 nan 0.000 0.446 149 L N 6.090 127.395 121.223 0.137 0.000 2.597 149 L HA 0.301 4.641 4.340 -0.001 0.000 0.271 149 L C -2.032 174.831 176.870 -0.012 0.000 1.157 149 L CA -0.771 54.056 54.840 -0.022 0.000 0.928 149 L CB 0.034 41.976 42.059 -0.195 0.000 1.216 149 L HN 0.515 nan 8.230 nan 0.000 0.481 150 P HA 0.094 nan 4.420 nan 0.000 0.276 150 P C -1.196 176.104 177.300 -0.001 0.000 1.244 150 P CA -0.682 62.246 63.100 -0.286 0.000 0.801 150 P CB 0.707 31.903 31.700 -0.840 0.000 1.006 151 Q N 0.468 120.319 119.800 0.085 0.000 2.421 151 Q HA 0.498 4.837 4.340 -0.001 0.000 0.242 151 Q C 0.697 176.768 176.000 0.118 0.000 1.024 151 Q CA -0.106 55.787 55.803 0.150 0.000 0.891 151 Q CB 0.537 29.310 28.738 0.058 0.000 1.222 151 Q HN 0.881 nan 8.270 nan 0.000 0.483 152 G N 2.242 111.157 108.800 0.191 0.000 2.559 152 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.202 152 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.202 152 G C -1.025 174.096 174.900 0.368 0.000 0.992 152 G CA -0.921 44.317 45.100 0.230 0.000 0.764 152 G HN 0.537 nan 8.290 nan 0.000 0.525 153 W N 3.802 125.130 121.300 0.047 0.000 2.390 153 W HA 0.587 5.247 4.660 -0.001 0.000 0.312 153 W C 1.531 177.933 176.519 -0.196 0.000 1.123 153 W CA -0.859 56.410 57.345 -0.127 0.000 1.202 153 W CB 1.086 30.321 29.460 -0.375 0.000 1.251 153 W HN 0.161 nan 8.180 nan 0.000 0.511 154 K N 2.776 122.871 120.400 -0.509 0.000 2.360 154 K HA -0.082 4.237 4.320 -0.001 0.000 0.201 154 K C 1.496 177.436 176.600 -1.100 0.000 1.046 154 K CA 1.636 57.555 56.287 -0.614 0.000 0.940 154 K CB -0.323 31.922 32.500 -0.424 0.000 0.748 154 K HN 0.620 nan 8.250 nan 0.000 0.465 155 G N 0.560 108.181 108.800 -1.965 0.000 2.683 155 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.213 155 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.213 155 G C 1.158 175.361 174.900 -1.161 0.000 1.142 155 G CA 0.114 43.800 45.100 -2.356 0.000 0.793 155 G HN 0.265 nan 8.290 nan 0.000 0.534 156 S N 1.941 117.232 115.700 -0.681 0.000 2.380 156 S HA -0.093 4.376 4.470 -0.001 0.000 0.217 156 S C 0.330 174.626 174.600 -0.507 0.000 1.036 156 S CA 1.626 59.503 58.200 -0.539 0.000 1.050 156 S CB -0.966 61.830 63.200 -0.673 0.000 1.016 156 S HN 0.333 nan 8.310 nan 0.000 0.419 157 P HA -0.243 nan 4.420 nan 0.000 0.219 157 P C 1.281 178.506 177.300 -0.124 0.000 1.158 157 P CA 2.115 65.159 63.100 -0.093 0.000 0.895 157 P CB -0.225 31.427 31.700 -0.080 0.000 0.792 158 A N 0.024 122.689 122.820 -0.257 0.000 1.858 158 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 158 A C 2.389 179.882 177.584 -0.152 0.000 1.190 158 A CA 1.731 53.642 52.037 -0.211 0.000 0.617 158 A CB -1.337 17.496 19.000 -0.277 0.000 0.827 158 A HN 0.043 nan 8.150 nan 0.000 0.443 159 I N -1.291 119.159 120.570 -0.200 0.000 2.163 159 I HA -0.226 3.943 4.170 -0.001 0.000 0.243 159 I C 2.362 178.435 176.117 -0.074 0.000 1.085 159 I CA 1.502 62.735 61.300 -0.111 0.000 1.347 159 I CB -1.592 36.354 38.000 -0.090 0.000 1.044 159 I HN 0.437 nan 8.210 nan 0.000 0.408 160 F N 2.095 121.933 119.950 -0.185 0.000 2.026 160 F HA -0.290 4.237 4.527 -0.001 0.000 0.296 160 F C 2.794 178.551 175.800 -0.071 0.000 1.133 160 F CA 1.979 59.915 58.000 -0.106 0.000 1.188 160 F CB -0.607 38.364 39.000 -0.048 0.000 0.968 160 F HN 0.114 nan 8.300 nan 0.000 0.476 161 Q N -0.502 119.321 119.800 0.040 0.000 2.156 161 Q HA -0.293 4.046 4.340 -0.001 0.000 0.211 161 Q C 2.413 178.304 176.000 -0.182 0.000 0.995 161 Q CA 2.163 57.924 55.803 -0.070 0.000 0.877 161 Q CB -0.736 27.984 28.738 -0.029 0.000 0.920 161 Q HN 0.494 nan 8.270 nan 0.000 0.416 162 S N -0.104 115.506 115.700 -0.150 0.000 2.368 162 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 162 S C 2.013 176.503 174.600 -0.184 0.000 1.029 162 S CA 1.398 59.518 58.200 -0.132 0.000 0.988 162 S CB -0.078 63.073 63.200 -0.081 0.000 0.838 162 S HN 0.339 nan 8.310 nan 0.000 0.462 163 S N 1.216 116.766 115.700 -0.250 0.000 2.387 163 S HA -0.028 4.442 4.470 -0.001 0.000 0.226 163 S C 1.769 176.147 174.600 -0.369 0.000 1.026 163 S CA 1.363 59.396 58.200 -0.278 0.000 0.972 163 S CB -0.415 62.626 63.200 -0.265 0.000 0.814 163 S HN 0.573 nan 8.310 nan 0.000 0.477 164 M N 2.756 122.061 119.600 -0.492 0.000 2.086 164 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 164 M C 2.256 178.390 176.300 -0.275 0.000 1.067 164 M CA 2.208 57.238 55.300 -0.450 0.000 1.116 164 M CB -1.392 30.895 32.600 -0.522 0.000 1.348 164 M HN 0.413 nan 8.290 nan 0.000 0.407 165 T N -2.306 112.122 114.554 -0.209 0.000 2.881 165 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 165 T C 1.849 176.461 174.700 -0.148 0.000 1.068 165 T CA 1.524 63.543 62.100 -0.136 0.000 1.131 165 T CB -0.527 68.283 68.868 -0.096 0.000 0.871 165 T HN 0.506 nan 8.240 nan 0.000 0.479 166 K N 0.460 120.742 120.400 -0.198 0.000 2.155 166 K HA 0.197 4.517 4.320 -0.001 0.000 0.203 166 K C 2.174 178.585 176.600 -0.315 0.000 1.052 166 K CA 1.068 57.227 56.287 -0.213 0.000 0.948 166 K CB -0.229 32.143 32.500 -0.213 0.000 0.728 166 K HN 0.410 nan 8.250 nan 0.000 0.448 167 I N 0.943 121.258 120.570 -0.425 0.000 2.353 167 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 167 I C 1.836 177.832 176.117 -0.201 0.000 1.119 167 I CA 1.000 61.931 61.300 -0.615 0.000 1.417 167 I CB -0.005 37.581 38.000 -0.691 0.000 1.078 167 I HN 0.103 nan 8.210 nan 0.000 0.421 168 L N 0.113 121.272 121.223 -0.106 0.000 2.418 168 L HA -0.054 4.285 4.340 -0.001 0.000 0.218 168 L C 2.342 179.261 176.870 0.081 0.000 1.125 168 L CA 0.516 55.384 54.840 0.047 0.000 0.835 168 L CB -0.481 41.585 42.059 0.011 0.000 0.953 168 L HN 0.296 nan 8.230 nan 0.000 0.454 169 E N 1.264 121.466 120.200 0.003 0.000 2.085 169 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 169 E C -0.563 176.057 176.600 0.032 0.000 0.994 169 E CA 1.430 57.834 56.400 0.007 0.000 0.801 169 E CB -0.399 29.283 29.700 -0.031 0.000 0.743 169 E HN 0.312 nan 8.360 nan 0.000 0.453 170 P HA -0.127 nan 4.420 nan 0.000 0.214 170 P C 1.086 178.391 177.300 0.008 0.000 1.162 170 P CA 1.021 64.146 63.100 0.042 0.000 0.879 170 P CB -0.198 31.560 31.700 0.097 0.000 0.786 171 F N 0.904 120.768 119.950 -0.143 0.000 2.216 171 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 171 F C 2.062 177.813 175.800 -0.083 0.000 1.085 171 F CA 1.475 59.369 58.000 -0.177 0.000 1.326 171 F CB -0.134 38.742 39.000 -0.207 0.000 1.027 171 F HN -0.242 nan 8.300 nan 0.000 0.497 172 K N 0.371 120.851 120.400 0.134 0.000 2.296 172 K HA -0.145 4.175 4.320 -0.001 0.000 0.200 172 K C 2.172 178.744 176.600 -0.047 0.000 1.048 172 K CA 0.857 57.183 56.287 0.065 0.000 0.966 172 K CB -0.042 32.515 32.500 0.095 0.000 0.754 172 K HN 0.263 nan 8.250 nan 0.000 0.466 173 K N 0.399 120.763 120.400 -0.060 0.000 2.098 173 K HA -0.074 4.246 4.320 -0.001 0.000 0.203 173 K C 1.753 178.290 176.600 -0.106 0.000 1.051 173 K CA 1.014 57.262 56.287 -0.065 0.000 0.957 173 K CB 0.194 32.669 32.500 -0.042 0.000 0.738 173 K HN 0.117 nan 8.250 nan 0.000 0.447 174 Q N 0.071 119.774 119.800 -0.161 0.000 2.435 174 Q HA 0.018 4.357 4.340 -0.001 0.000 0.207 174 Q C -0.222 175.626 176.000 -0.253 0.000 0.956 174 Q CA 0.544 56.232 55.803 -0.191 0.000 0.917 174 Q CB 0.363 28.975 28.738 -0.209 0.000 0.997 174 Q HN 0.207 nan 8.270 nan 0.000 0.497 175 N N 0.540 119.049 118.700 -0.318 0.000 2.757 175 N HA 0.115 4.855 4.740 -0.001 0.000 0.296 175 N C -2.221 173.195 175.510 -0.157 0.000 1.874 175 N CA -0.955 51.912 53.050 -0.305 0.000 0.885 175 N CB 1.055 39.199 38.487 -0.572 0.000 1.242 175 N HN 0.122 nan 8.380 nan 0.000 0.488 176 P HA -0.042 nan 4.420 nan 0.000 0.225 176 P C 0.102 177.384 177.300 -0.030 0.000 1.148 176 P CA 0.959 64.028 63.100 -0.053 0.000 0.779 176 P CB 0.536 32.208 31.700 -0.046 0.000 0.780 177 D N -0.474 119.904 120.400 -0.038 0.000 2.340 177 D HA 0.094 4.734 4.640 -0.001 0.000 0.220 177 D C 0.510 176.816 176.300 0.011 0.000 1.039 177 D CA 0.423 54.416 54.000 -0.012 0.000 0.866 177 D CB -0.112 40.678 40.800 -0.018 0.000 0.913 177 D HN 0.233 nan 8.370 nan 0.000 0.523 178 I N 0.784 121.361 120.570 0.012 0.000 2.377 178 I HA 0.147 4.317 4.170 -0.001 0.000 0.293 178 I C -0.023 176.143 176.117 0.082 0.000 0.987 178 I CA -1.422 59.915 61.300 0.061 0.000 1.185 178 I CB 1.870 39.924 38.000 0.090 0.000 1.341 178 I HN -0.256 nan 8.210 nan 0.000 0.455 179 V N 5.358 125.338 119.914 0.109 0.000 2.435 179 V HA 0.720 4.840 4.120 -0.001 0.000 0.290 179 V C -0.392 175.810 176.094 0.181 0.000 1.030 179 V CA -0.432 61.942 62.300 0.123 0.000 0.881 179 V CB 1.226 33.141 31.823 0.153 0.000 0.983 179 V HN 0.540 nan 8.190 nan 0.000 0.445 180 I N 5.087 125.739 120.570 0.136 0.000 2.498 180 I HA 0.448 4.618 4.170 -0.001 0.000 0.290 180 I C -1.376 174.821 176.117 0.132 0.000 1.032 180 I CA -0.552 60.857 61.300 0.182 0.000 1.073 180 I CB 2.225 40.305 38.000 0.133 0.000 1.251 180 I HN 0.584 nan 8.210 nan 0.000 0.426 181 Y N 4.820 125.208 120.300 0.148 0.000 2.417 181 Y HA 0.308 4.858 4.550 -0.001 0.000 0.336 181 Y C 0.039 176.082 175.900 0.239 0.000 0.961 181 Y CA -0.559 57.625 58.100 0.141 0.000 1.215 181 Y CB 1.441 39.911 38.460 0.017 0.000 1.120 181 Y HN 0.473 nan 8.280 nan 0.000 0.499 182 Q N 2.886 122.855 119.800 0.282 0.000 2.307 182 Q HA 0.442 4.781 4.340 -0.001 0.000 0.262 182 Q C -1.844 174.355 176.000 0.332 0.000 0.961 182 Q CA -1.009 54.960 55.803 0.277 0.000 0.882 182 Q CB 1.933 30.754 28.738 0.139 0.000 1.264 182 Q HN 0.691 nan 8.270 nan 0.000 0.446 183 Y N 6.040 126.479 120.300 0.232 0.000 2.488 183 Y HA 0.319 4.868 4.550 -0.001 0.000 0.330 183 Y C -0.069 175.929 175.900 0.165 0.000 1.013 183 Y CA -0.489 57.714 58.100 0.172 0.000 1.304 183 Y CB 0.699 39.250 38.460 0.151 0.000 1.098 183 Y HN 0.969 nan 8.280 nan 0.000 0.498 184 M N 1.175 120.759 119.600 -0.027 0.000 7.319 184 M HA -0.331 4.148 4.480 -0.001 0.000 0.282 184 M C 0.924 177.471 176.300 0.412 0.000 0.480 184 M CA 2.454 57.839 55.300 0.142 0.000 1.311 184 M CB -1.529 31.054 32.600 -0.028 0.000 0.421 184 M HN 0.737 nan 8.290 nan 0.000 0.429 185 D N -0.229 120.340 120.400 0.282 0.000 2.398 185 D HA 0.168 4.808 4.640 -0.001 0.000 0.210 185 D C 0.126 176.562 176.300 0.227 0.000 1.094 185 D CA 0.327 54.509 54.000 0.303 0.000 0.839 185 D CB -0.291 40.573 40.800 0.106 0.000 0.963 185 D HN 0.511 nan 8.370 nan 0.000 0.506 186 D N 1.053 121.604 120.400 0.252 0.000 2.352 186 D HA 0.219 4.859 4.640 -0.001 0.000 0.245 186 D C -0.446 176.066 176.300 0.355 0.000 1.224 186 D CA -0.234 53.945 54.000 0.298 0.000 0.879 186 D CB 0.368 41.371 40.800 0.339 0.000 1.057 186 D HN 0.089 nan 8.370 nan 0.000 0.491 187 L N 3.665 125.057 121.223 0.281 0.000 2.334 187 L HA 0.426 4.765 4.340 -0.001 0.000 0.275 187 L C -0.882 176.138 176.870 0.251 0.000 1.036 187 L CA -1.239 53.753 54.840 0.253 0.000 0.807 187 L CB 1.319 43.461 42.059 0.139 0.000 1.231 187 L HN 0.438 nan 8.230 nan 0.000 0.438 188 Y N 2.697 123.023 120.300 0.044 0.000 2.327 188 Y HA 0.559 5.108 4.550 -0.001 0.000 0.325 188 Y C -1.336 174.509 175.900 -0.092 0.000 0.999 188 Y CA -0.926 57.079 58.100 -0.158 0.000 1.195 188 Y CB 1.331 39.470 38.460 -0.535 0.000 1.132 188 Y HN 0.171 nan 8.280 nan 0.000 0.455 189 V N 5.762 125.494 119.914 -0.305 0.000 2.398 189 V HA 0.877 4.997 4.120 -0.001 0.000 0.286 189 V C 0.290 176.199 176.094 -0.308 0.000 1.026 189 V CA -0.243 61.961 62.300 -0.161 0.000 0.868 189 V CB 1.256 33.028 31.823 -0.085 0.000 0.982 189 V HN 0.994 nan 8.190 nan 0.000 0.443 190 G N 2.676 111.415 108.800 -0.101 0.000 2.571 190 G HA2 0.793 4.753 3.960 -0.001 0.000 0.304 190 G HA3 0.793 4.753 3.960 -0.001 0.000 0.304 190 G C -0.761 174.197 174.900 0.097 0.000 1.314 190 G CA -0.247 44.806 45.100 -0.078 0.000 0.975 190 G HN 1.036 nan 8.290 nan 0.000 0.485 191 S N -0.299 115.455 115.700 0.090 0.000 2.588 191 S HA 0.485 4.955 4.470 -0.001 0.000 0.269 191 S C -1.214 173.406 174.600 0.034 0.000 1.157 191 S CA -0.850 57.414 58.200 0.106 0.000 0.824 191 S CB 2.300 65.628 63.200 0.214 0.000 1.126 191 S HN 0.345 nan 8.310 nan 0.000 0.464 192 D N 1.167 121.587 120.400 0.034 0.000 2.722 192 D HA 0.336 4.976 4.640 -0.001 0.000 0.239 192 D C -0.047 176.267 176.300 0.023 0.000 1.249 192 D CA 0.053 54.059 54.000 0.010 0.000 0.830 192 D CB 0.103 40.907 40.800 0.006 0.000 1.025 192 D HN 0.401 nan 8.370 nan 0.000 0.486 193 L N 0.590 121.846 121.223 0.055 0.000 2.416 193 L HA 0.203 4.543 4.340 -0.001 0.000 0.262 193 L C 1.047 177.948 176.870 0.052 0.000 1.093 193 L CA -0.910 53.968 54.840 0.064 0.000 0.801 193 L CB 0.913 43.035 42.059 0.104 0.000 1.191 193 L HN -0.174 nan 8.230 nan 0.000 0.459 194 E N 1.226 121.453 120.200 0.046 0.000 2.442 194 E HA -0.027 4.322 4.350 -0.001 0.000 0.262 194 E C 1.213 177.846 176.600 0.055 0.000 1.004 194 E CA -0.097 56.325 56.400 0.037 0.000 0.928 194 E CB 0.702 30.421 29.700 0.033 0.000 0.937 194 E HN 0.374 nan 8.360 nan 0.000 0.446 195 I N 1.716 122.305 120.570 0.031 0.000 2.290 195 I HA -0.262 3.908 4.170 -0.001 0.000 0.253 195 I C 1.830 177.994 176.117 0.079 0.000 1.112 195 I CA 1.961 63.282 61.300 0.035 0.000 1.377 195 I CB -1.513 36.499 38.000 0.019 0.000 1.060 195 I HN 0.573 nan 8.210 nan 0.000 0.428 196 G N -0.355 108.486 108.800 0.069 0.000 2.510 196 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.212 196 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.212 196 G C 1.520 176.467 174.900 0.079 0.000 1.151 196 G CA -0.085 45.057 45.100 0.070 0.000 0.817 196 G HN 0.373 nan 8.290 nan 0.000 0.534 197 Q N -0.250 119.595 119.800 0.075 0.000 2.096 197 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 197 Q C 2.131 178.181 176.000 0.083 0.000 0.982 197 Q CA 1.555 57.397 55.803 0.065 0.000 0.850 197 Q CB -0.269 28.502 28.738 0.054 0.000 0.901 197 Q HN 0.662 nan 8.270 nan 0.000 0.422 198 H N 0.980 120.063 119.070 0.021 0.000 2.280 198 H HA -0.191 4.365 4.556 -0.001 0.000 0.294 198 H C 2.068 177.416 175.328 0.033 0.000 1.064 198 H CA 2.396 58.457 56.048 0.021 0.000 1.208 198 H CB -0.067 29.700 29.762 0.009 0.000 1.365 198 H HN -0.046 nan 8.280 nan 0.000 0.511 199 R N -0.133 120.460 120.500 0.157 0.000 2.267 199 R HA -0.144 4.196 4.340 -0.001 0.000 0.259 199 R C 2.072 178.390 176.300 0.029 0.000 1.192 199 R CA 2.079 58.230 56.100 0.085 0.000 1.013 199 R CB -0.863 29.498 30.300 0.103 0.000 0.877 199 R HN 0.499 nan 8.270 nan 0.000 0.474 200 T N 0.229 114.799 114.554 0.027 0.000 2.851 200 T HA 0.005 4.354 4.350 -0.001 0.000 0.262 200 T C 1.474 176.186 174.700 0.020 0.000 1.043 200 T CA 0.862 62.977 62.100 0.026 0.000 1.140 200 T CB -0.020 68.866 68.868 0.029 0.000 0.872 200 T HN 0.119 nan 8.240 nan 0.000 0.446 201 K N 1.097 121.490 120.400 -0.010 0.000 2.026 201 K HA 0.057 4.376 4.320 -0.001 0.000 0.208 201 K C 2.196 178.814 176.600 0.030 0.000 1.048 201 K CA 0.810 57.115 56.287 0.030 0.000 0.929 201 K CB -0.795 31.687 32.500 -0.031 0.000 0.713 201 K HN 0.216 nan 8.250 nan 0.000 0.439 202 I N 2.227 122.738 120.570 -0.098 0.000 2.315 202 I HA -0.260 3.910 4.170 -0.001 0.000 0.251 202 I C 1.845 177.950 176.117 -0.021 0.000 1.125 202 I CA 1.546 62.792 61.300 -0.090 0.000 1.392 202 I CB -0.106 37.837 38.000 -0.095 0.000 1.065 202 I HN 0.233 nan 8.210 nan 0.000 0.424 203 E N -0.581 119.626 120.200 0.011 0.000 2.060 203 E HA -0.217 4.132 4.350 -0.001 0.000 0.189 203 E C 2.057 178.691 176.600 0.057 0.000 0.974 203 E CA 0.948 57.367 56.400 0.033 0.000 0.808 203 E CB -0.219 29.504 29.700 0.038 0.000 0.768 203 E HN 0.516 nan 8.360 nan 0.000 0.453 204 E N 0.869 121.121 120.200 0.088 0.000 2.160 204 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 204 E C 1.988 178.706 176.600 0.196 0.000 0.991 204 E CA 0.714 57.204 56.400 0.151 0.000 0.810 204 E CB 0.106 29.914 29.700 0.179 0.000 0.742 204 E HN 0.141 nan 8.360 nan 0.000 0.466 205 L N 1.027 122.305 121.223 0.091 0.000 2.071 205 L HA -0.058 4.282 4.340 -0.001 0.000 0.201 205 L C 2.500 179.316 176.870 -0.091 0.000 1.076 205 L CA 1.641 56.343 54.840 -0.230 0.000 0.755 205 L CB -0.935 40.780 42.059 -0.574 0.000 0.915 205 L HN 0.165 nan 8.230 nan 0.000 0.445 206 R N -0.194 120.275 120.500 -0.053 0.000 2.154 206 R HA -0.262 4.077 4.340 -0.001 0.000 0.248 206 R C 1.944 178.263 176.300 0.031 0.000 1.155 206 R CA 1.868 57.961 56.100 -0.010 0.000 0.979 206 R CB -0.024 30.280 30.300 0.007 0.000 0.869 206 R HN 0.413 nan 8.270 nan 0.000 0.452 207 Q N -1.117 118.720 119.800 0.061 0.000 2.425 207 Q HA -0.074 4.266 4.340 -0.001 0.000 0.204 207 Q C 1.214 177.297 176.000 0.139 0.000 0.933 207 Q CA 0.922 56.775 55.803 0.083 0.000 0.939 207 Q CB 0.055 28.841 28.738 0.081 0.000 1.044 207 Q HN 0.464 nan 8.270 nan 0.000 0.513 208 H N -0.995 118.109 119.070 0.056 0.000 2.465 208 H HA 0.118 4.674 4.556 -0.001 0.000 0.289 208 H C 1.271 176.722 175.328 0.206 0.000 1.022 208 H CA 1.125 57.252 56.048 0.132 0.000 1.340 208 H CB 0.159 29.986 29.762 0.107 0.000 1.437 208 H HN 0.230 nan 8.280 nan 0.000 0.539 209 L N -0.307 120.900 121.223 -0.027 0.000 2.044 209 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 209 L C 2.388 179.286 176.870 0.046 0.000 1.075 209 L CA 0.872 55.689 54.840 -0.038 0.000 0.747 209 L CB -0.521 41.529 42.059 -0.014 0.000 0.903 209 L HN 0.225 nan 8.230 nan 0.000 0.435 210 L N -0.252 120.995 121.223 0.039 0.000 2.081 210 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 210 L C 2.799 179.672 176.870 0.004 0.000 1.080 210 L CA 1.441 56.301 54.840 0.034 0.000 0.754 210 L CB -0.514 41.563 42.059 0.031 0.000 0.893 210 L HN 0.194 nan 8.230 nan 0.000 0.433 211 R N -1.487 118.996 120.500 -0.030 0.000 2.189 211 R HA -0.161 4.178 4.340 -0.001 0.000 0.223 211 R C 1.395 177.498 176.300 -0.330 0.000 1.092 211 R CA 1.299 57.298 56.100 -0.168 0.000 0.989 211 R CB -0.202 29.993 30.300 -0.175 0.000 0.876 211 R HN 0.408 nan 8.270 nan 0.000 0.457 212 W N -0.616 120.622 121.300 -0.103 0.000 3.239 212 W HA 0.261 4.920 4.660 -0.001 0.000 0.348 212 W C 1.034 177.527 176.519 -0.043 0.000 1.183 212 W CA 0.459 57.750 57.345 -0.090 0.000 1.819 212 W CB 0.851 30.211 29.460 -0.165 0.000 1.091 212 W HN 0.237 nan 8.180 nan 0.000 0.629 213 G N 0.348 109.218 108.800 0.117 0.000 2.175 213 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.244 213 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.244 213 G C 0.029 175.000 174.900 0.118 0.000 0.982 213 G CA -0.349 44.813 45.100 0.104 0.000 0.641 213 G HN 0.111 nan 8.290 nan 0.000 0.527 214 L N 2.715 124.012 121.223 0.123 0.000 2.295 214 L HA 0.348 4.688 4.340 -0.001 0.000 0.288 214 L C 1.015 177.938 176.870 0.089 0.000 1.079 214 L CA -0.483 54.427 54.840 0.117 0.000 0.830 214 L CB 0.736 42.857 42.059 0.103 0.000 1.200 214 L HN 0.087 nan 8.230 nan 0.000 0.438 215 T N 1.646 116.255 114.554 0.093 0.000 2.795 215 T HA 0.135 4.485 4.350 -0.001 0.000 0.314 215 T C 0.498 175.238 174.700 0.068 0.000 1.069 215 T CA 0.135 62.279 62.100 0.074 0.000 1.071 215 T CB 0.519 69.432 68.868 0.075 0.000 0.988 215 T HN 0.615 nan 8.240 nan 0.000 0.543 216 T N 2.637 117.223 114.554 0.055 0.000 3.446 216 T HA 0.308 4.657 4.350 -0.001 0.000 0.289 216 T C -2.687 172.039 174.700 0.045 0.000 1.203 216 T CA -0.996 61.135 62.100 0.051 0.000 1.645 216 T CB 0.627 69.520 68.868 0.042 0.000 0.841 216 T HN 0.303 nan 8.240 nan 0.000 0.617 217 P HA 0.070 nan 4.420 nan 0.000 0.261 217 P C 0.652 177.972 177.300 0.033 0.000 1.173 217 P CA -0.013 63.108 63.100 0.036 0.000 0.760 217 P CB 0.554 32.275 31.700 0.034 0.000 0.783 218 D N 2.061 122.480 120.400 0.031 0.000 2.384 218 D HA -0.114 4.525 4.640 -0.001 0.000 0.222 218 D C 0.147 176.462 176.300 0.024 0.000 0.976 218 D CA 0.966 54.984 54.000 0.031 0.000 0.915 218 D CB 0.034 40.852 40.800 0.030 0.000 0.896 218 D HN 0.450 nan 8.370 nan 0.000 0.523 219 K N 1.731 122.141 120.400 0.016 0.000 2.408 219 K HA 0.042 4.361 4.320 -0.001 0.000 0.231 219 K C 0.033 176.623 176.600 -0.016 0.000 1.261 219 K CA 0.131 56.417 56.287 -0.003 0.000 1.193 219 K CB -0.025 32.474 32.500 -0.002 0.000 1.431 219 K HN 0.113 nan 8.250 nan 0.000 0.243 220 K N -1.300 119.093 120.400 -0.012 0.000 2.469 220 K HA 0.353 4.672 4.320 -0.001 0.000 0.268 220 K C -0.829 175.776 176.600 0.008 0.000 1.027 220 K CA -0.975 55.305 56.287 -0.012 0.000 0.893 220 K CB 0.611 33.148 32.500 0.061 0.000 1.460 220 K HN 0.014 nan 8.250 nan 0.000 0.449 221 H N 1.466 120.654 119.070 0.196 0.000 3.089 221 H HA 0.087 4.642 4.556 -0.001 0.000 0.262 221 H C -0.827 174.682 175.328 0.303 0.000 1.160 221 H CA 0.234 56.457 56.048 0.292 0.000 1.482 221 H CB 0.551 30.630 29.762 0.528 0.000 1.511 221 H HN 0.495 nan 8.280 nan 0.000 0.483 222 Q N 3.784 123.772 119.800 0.313 0.000 2.347 222 Q HA 0.129 4.468 4.340 -0.001 0.000 0.262 222 Q C 0.250 176.375 176.000 0.209 0.000 0.980 222 Q CA -0.775 55.171 55.803 0.238 0.000 0.867 222 Q CB 0.639 29.462 28.738 0.143 0.000 1.242 222 Q HN 0.668 nan 8.270 nan 0.000 0.453 223 K N 3.342 123.893 120.400 0.252 0.000 2.948 223 K HA -0.231 4.088 4.320 -0.001 0.000 0.253 223 K C -1.314 175.294 176.600 0.013 0.000 0.970 223 K CA 1.328 57.713 56.287 0.162 0.000 0.716 223 K CB -0.531 32.029 32.500 0.099 0.000 1.249 223 K HN 0.760 nan 8.250 nan 0.000 0.483 224 E N 0.063 120.190 120.200 -0.122 0.000 2.042 224 E HA 0.114 4.463 4.350 -0.001 0.000 0.260 224 E C -1.896 174.098 176.600 -1.010 0.000 0.975 224 E CA -2.192 53.992 56.400 -0.360 0.000 0.799 224 E CB 1.116 30.756 29.700 -0.100 0.000 1.131 224 E HN 0.115 nan 8.360 nan 0.000 0.423 225 P HA -0.200 nan 4.420 nan 0.000 0.220 225 P C -2.021 175.003 177.300 -0.460 0.000 1.155 225 P CA 1.232 64.033 63.100 -0.498 0.000 0.880 225 P CB -0.589 31.015 31.700 -0.160 0.000 0.790 226 P HA 0.087 nan 4.420 nan 0.000 0.237 226 P C -0.649 176.515 177.300 -0.227 0.000 1.788 226 P CA -0.033 63.045 63.100 -0.037 0.000 1.061 226 P CB -0.986 30.754 31.700 0.065 0.000 1.967 227 F N 1.410 121.294 119.950 -0.109 0.000 2.484 227 F HA 0.151 4.677 4.527 -0.001 0.000 0.360 227 F C 1.128 176.777 175.800 -0.252 0.000 1.101 227 F CA -0.021 57.707 58.000 -0.453 0.000 1.251 227 F CB 0.377 39.255 39.000 -0.203 0.000 1.132 227 F HN 0.037 nan 8.300 nan 0.000 0.570 228 L N 3.960 125.095 121.223 -0.147 0.000 2.335 228 L HA 0.231 4.570 4.340 -0.001 0.000 0.268 228 L C -1.228 175.934 176.870 0.486 0.000 1.037 228 L CA -0.414 54.629 54.840 0.338 0.000 0.895 228 L CB 0.439 42.789 42.059 0.485 0.000 1.266 228 L HN 0.666 nan 8.230 nan 0.000 0.439 229 W N 6.455 127.889 121.300 0.223 0.000 2.600 229 W HA 0.457 5.117 4.660 -0.001 0.000 0.325 229 W C 0.259 176.898 176.519 0.201 0.000 1.034 229 W CA -0.804 56.658 57.345 0.194 0.000 1.226 229 W CB 1.250 30.797 29.460 0.144 0.000 1.379 229 W HN 0.353 nan 8.180 nan 0.000 0.466 230 M N 5.265 124.649 119.600 -0.362 0.000 2.682 230 M HA -0.196 4.284 4.480 -0.001 0.000 0.196 230 M C 0.996 177.154 176.300 -0.238 0.000 0.542 230 M CA 1.747 56.758 55.300 -0.482 0.000 0.593 230 M CB -2.500 29.509 32.600 -0.986 0.000 2.183 230 M HN 1.433 nan 8.290 nan 0.000 0.663 231 G N -0.680 108.049 108.800 -0.118 0.000 2.182 231 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 231 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 231 G C -0.453 174.329 174.900 -0.197 0.000 1.042 231 G CA 0.537 45.543 45.100 -0.157 0.000 0.775 231 G HN 0.619 nan 8.290 nan 0.000 0.501 232 Y N -1.176 119.204 120.300 0.133 0.000 2.638 232 Y HA 0.666 5.216 4.550 -0.001 0.000 0.339 232 Y C 0.358 176.366 175.900 0.181 0.000 1.084 232 Y CA -1.211 56.999 58.100 0.184 0.000 1.068 232 Y CB 1.559 40.116 38.460 0.162 0.000 1.294 232 Y HN 0.062 nan 8.280 nan 0.000 0.480 233 E N 2.005 122.394 120.200 0.316 0.000 2.346 233 E HA 0.373 4.722 4.350 -0.001 0.000 0.239 233 E C -1.498 175.091 176.600 -0.018 0.000 0.943 233 E CA -0.278 56.175 56.400 0.088 0.000 0.751 233 E CB 0.635 30.301 29.700 -0.056 0.000 1.241 233 E HN 0.409 nan 8.360 nan 0.000 0.423 234 L N 3.947 125.289 121.223 0.199 0.000 2.369 234 L HA 0.284 4.624 4.340 -0.001 0.000 0.279 234 L C 0.410 177.457 176.870 0.296 0.000 1.108 234 L CA 0.023 55.067 54.840 0.341 0.000 0.852 234 L CB 0.018 42.349 42.059 0.453 0.000 1.169 234 L HN 0.511 nan 8.230 nan 0.000 0.452 235 H N 3.867 123.183 119.070 0.411 0.000 2.760 235 H HA 0.257 4.812 4.556 -0.001 0.000 0.301 235 H C -1.323 174.212 175.328 0.344 0.000 1.498 235 H CA -1.629 54.586 56.048 0.279 0.000 1.525 235 H CB 0.779 30.652 29.762 0.186 0.000 1.771 235 H HN 0.387 nan 8.280 nan 0.000 0.827 236 P HA -0.137 nan 4.420 nan 0.000 0.217 236 P C 0.210 177.706 177.300 0.327 0.000 1.151 236 P CA 1.690 64.948 63.100 0.264 0.000 0.828 236 P CB 0.377 32.168 31.700 0.151 0.000 0.788 237 D N -1.999 118.640 120.400 0.399 0.000 2.540 237 D HA 0.107 4.747 4.640 -0.001 0.000 0.229 237 D C 0.301 176.860 176.300 0.432 0.000 1.250 237 D CA -0.079 54.191 54.000 0.449 0.000 0.817 237 D CB 0.373 41.323 40.800 0.249 0.000 1.060 237 D HN 0.144 nan 8.370 nan 0.000 0.508 238 K N 0.375 121.027 120.400 0.419 0.000 2.548 238 K HA 0.497 4.816 4.320 -0.001 0.000 0.282 238 K C -0.873 175.778 176.600 0.085 0.000 1.006 238 K CA -0.721 55.617 56.287 0.084 0.000 0.892 238 K CB 1.931 34.579 32.500 0.247 0.000 1.499 238 K HN 0.208 nan 8.250 nan 0.000 0.433 239 W N -0.237 120.932 121.300 -0.218 0.000 3.127 239 W HA 0.602 5.262 4.660 -0.001 0.000 0.330 239 W C -1.225 175.248 176.519 -0.076 0.000 1.187 239 W CA -0.901 56.353 57.345 -0.152 0.000 1.198 239 W CB 1.127 30.447 29.460 -0.234 0.000 1.408 239 W HN 0.699 nan 8.180 nan 0.000 0.529 240 T N -0.576 114.026 114.554 0.080 0.000 2.812 240 T HA 0.643 4.992 4.350 -0.001 0.000 0.294 240 T C -0.342 174.522 174.700 0.272 0.000 1.159 240 T CA -0.616 61.437 62.100 -0.077 0.000 1.008 240 T CB 1.370 70.196 68.868 -0.071 0.000 1.289 240 T HN 1.005 nan 8.240 nan 0.000 0.514 241 V N -0.759 119.233 119.914 0.130 0.000 2.743 241 V HA 0.597 4.716 4.120 -0.001 0.000 0.301 241 V C 0.024 176.210 176.094 0.153 0.000 1.057 241 V CA -0.935 61.464 62.300 0.164 0.000 1.006 241 V CB 0.789 32.615 31.823 0.005 0.000 1.024 241 V HN 1.025 nan 8.190 nan 0.000 0.473 242 Q N 2.275 122.175 119.800 0.168 0.000 2.394 242 Q HA 0.333 4.673 4.340 -0.001 0.000 0.248 242 Q C -2.279 173.816 176.000 0.158 0.000 0.992 242 Q CA -1.393 54.497 55.803 0.145 0.000 0.888 242 Q CB 0.273 29.078 28.738 0.111 0.000 1.257 242 Q HN 0.657 nan 8.270 nan 0.000 0.462 243 P HA -0.186 nan 4.420 nan 0.000 0.252 243 P C -1.079 176.295 177.300 0.123 0.000 1.136 243 P CA 0.819 63.989 63.100 0.115 0.000 0.778 243 P CB 0.124 31.874 31.700 0.083 0.000 0.722 244 I N 5.972 126.631 120.570 0.148 0.000 2.330 244 I HA 0.173 4.343 4.170 -0.001 0.000 0.286 244 I C -0.864 175.306 176.117 0.089 0.000 1.025 244 I CA -0.625 60.765 61.300 0.151 0.000 1.197 244 I CB 0.969 39.112 38.000 0.239 0.000 1.358 244 I HN -0.107 nan 8.210 nan 0.000 0.467 245 V N 8.454 128.407 119.914 0.065 0.000 2.333 245 V HA 0.282 4.402 4.120 -0.001 0.000 0.274 245 V C 0.189 176.312 176.094 0.048 0.000 1.028 245 V CA -0.659 61.668 62.300 0.045 0.000 0.851 245 V CB 1.265 33.108 31.823 0.033 0.000 1.000 245 V HN 0.499 nan 8.190 nan 0.000 0.456 246 L N 8.124 129.376 121.223 0.050 0.000 2.395 246 L HA 0.420 4.760 4.340 -0.001 0.000 0.269 246 L C -1.718 175.210 176.870 0.098 0.000 1.133 246 L CA -1.339 53.543 54.840 0.070 0.000 0.812 246 L CB -0.134 41.961 42.059 0.061 0.000 1.125 246 L HN 0.448 nan 8.230 nan 0.000 0.452 247 P HA 0.084 nan 4.420 nan 0.000 0.271 247 P C -0.862 176.574 177.300 0.227 0.000 1.226 247 P CA -0.251 62.948 63.100 0.164 0.000 0.765 247 P CB 1.085 32.926 31.700 0.235 0.000 0.835 248 E N 4.266 124.501 120.200 0.059 0.000 2.141 248 E HA 0.330 4.680 4.350 -0.001 0.000 0.259 248 E C -0.814 175.659 176.600 -0.212 0.000 0.883 248 E CA -0.659 55.749 56.400 0.012 0.000 0.744 248 E CB 0.583 30.298 29.700 0.024 0.000 1.150 248 E HN 0.440 nan 8.360 nan 0.000 0.420 249 K N 2.873 122.950 120.400 -0.538 0.000 2.536 249 K HA 0.365 4.685 4.320 -0.001 0.000 0.269 249 K C -0.161 175.979 176.600 -0.767 0.000 0.965 249 K CA -0.715 55.166 56.287 -0.675 0.000 0.860 249 K CB 1.232 33.277 32.500 -0.757 0.000 1.423 249 K HN 0.204 nan 8.250 nan 0.000 0.438 250 D N 0.952 121.076 120.400 -0.459 0.000 2.077 250 D HA -0.138 4.502 4.640 -0.001 0.000 0.196 250 D C 0.458 176.550 176.300 -0.346 0.000 0.986 250 D CA 1.126 54.950 54.000 -0.293 0.000 0.829 250 D CB -0.387 40.313 40.800 -0.167 0.000 0.983 250 D HN 0.515 nan 8.370 nan 0.000 0.453 251 S N -0.842 114.642 115.700 -0.361 0.000 2.433 251 S HA 0.465 4.935 4.470 -0.001 0.000 0.310 251 S C -1.041 173.380 174.600 -0.298 0.000 1.097 251 S CA -1.040 57.027 58.200 -0.222 0.000 1.103 251 S CB 0.504 63.640 63.200 -0.106 0.000 0.992 251 S HN 0.260 nan 8.310 nan 0.000 0.469 252 W N 2.144 123.439 121.300 -0.008 0.000 2.433 252 W HA 0.520 5.179 4.660 -0.001 0.000 0.315 252 W C 0.812 177.326 176.519 -0.008 0.000 1.087 252 W CA -0.571 56.769 57.345 -0.008 0.000 1.205 252 W CB 1.551 31.006 29.460 -0.008 0.000 1.288 252 W HN 0.809 nan 8.180 nan 0.000 0.504 253 T N -1.502 113.187 114.554 0.226 0.000 2.944 253 T HA 0.338 4.687 4.350 -0.001 0.000 0.284 253 T C 0.848 175.628 174.700 0.133 0.000 1.010 253 T CA -0.801 61.377 62.100 0.131 0.000 1.025 253 T CB 1.357 70.269 68.868 0.073 0.000 1.079 253 T HN 0.212 nan 8.240 nan 0.000 0.516 254 V N 1.895 121.856 119.914 0.079 0.000 2.220 254 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 254 V C 3.003 179.132 176.094 0.057 0.000 1.056 254 V CA 2.512 64.844 62.300 0.054 0.000 1.016 254 V CB -1.133 30.709 31.823 0.032 0.000 0.639 254 V HN 1.070 nan 8.190 nan 0.000 0.446 255 N N 0.060 118.791 118.700 0.052 0.000 2.091 255 N HA -0.274 4.466 4.740 -0.001 0.000 0.193 255 N C 1.609 177.164 175.510 0.075 0.000 1.021 255 N CA 2.250 55.328 53.050 0.048 0.000 0.862 255 N CB -0.389 38.119 38.487 0.036 0.000 1.018 255 N HN 0.522 nan 8.380 nan 0.000 0.429 256 D N 0.597 121.072 120.400 0.124 0.000 2.149 256 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 256 D C 2.053 178.477 176.300 0.207 0.000 0.990 256 D CA 0.813 54.941 54.000 0.213 0.000 0.839 256 D CB -0.091 40.916 40.800 0.345 0.000 0.948 256 D HN 0.485 nan 8.370 nan 0.000 0.460 257 I N 0.112 120.751 120.570 0.115 0.000 2.406 257 I HA -0.196 3.973 4.170 -0.001 0.000 0.249 257 I C 2.573 178.677 176.117 -0.021 0.000 1.122 257 I CA 0.159 61.442 61.300 -0.027 0.000 1.431 257 I CB -0.139 37.811 38.000 -0.083 0.000 1.087 257 I HN 0.046 nan 8.210 nan 0.000 0.424 258 C N 1.094 120.400 119.300 0.010 0.000 2.388 258 C HA -0.232 4.228 4.460 -0.001 0.000 0.277 258 C C 2.885 177.883 174.990 0.014 0.000 1.210 258 C CA 1.286 60.309 59.018 0.008 0.000 1.743 258 C CB -0.873 26.875 27.740 0.013 0.000 2.047 258 C HN 0.449 nan 8.230 nan 0.000 0.458 259 K N 0.027 120.445 120.400 0.031 0.000 2.077 259 K HA -0.267 4.053 4.320 -0.001 0.000 0.213 259 K C 1.861 178.483 176.600 0.035 0.000 1.051 259 K CA 1.956 58.264 56.287 0.034 0.000 0.929 259 K CB -0.417 32.117 32.500 0.057 0.000 0.715 259 K HN 0.432 nan 8.250 nan 0.000 0.451 260 L N 0.263 121.505 121.223 0.033 0.000 2.056 260 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 260 L C 1.956 178.819 176.870 -0.012 0.000 1.078 260 L CA 1.342 56.186 54.840 0.007 0.000 0.749 260 L CB -0.223 41.788 42.059 -0.082 0.000 0.901 260 L HN -0.019 nan 8.230 nan 0.000 0.433 261 V N 0.070 119.970 119.914 -0.023 0.000 2.407 261 V HA -0.076 4.043 4.120 -0.001 0.000 0.245 261 V C 2.638 178.748 176.094 0.027 0.000 1.041 261 V CA 1.407 63.700 62.300 -0.012 0.000 1.040 261 V CB -1.368 30.439 31.823 -0.026 0.000 0.671 261 V HN 0.619 nan 8.190 nan 0.000 0.455 262 G N 0.257 109.074 108.800 0.028 0.000 2.649 262 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.220 262 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.220 262 G C 1.652 176.606 174.900 0.090 0.000 1.189 262 G CA 1.533 46.661 45.100 0.046 0.000 0.777 262 G HN 0.464 nan 8.290 nan 0.000 0.602 263 K N -0.240 120.209 120.400 0.081 0.000 2.057 263 K HA 0.106 4.425 4.320 -0.001 0.000 0.207 263 K C 2.646 179.357 176.600 0.185 0.000 1.049 263 K CA 0.831 57.202 56.287 0.140 0.000 0.931 263 K CB -0.310 32.248 32.500 0.095 0.000 0.714 263 K HN 0.291 nan 8.250 nan 0.000 0.440 264 L N 1.353 122.639 121.223 0.104 0.000 2.079 264 L HA -0.241 4.098 4.340 -0.001 0.000 0.210 264 L C 2.012 178.944 176.870 0.103 0.000 1.081 264 L CA 0.951 55.837 54.840 0.077 0.000 0.752 264 L CB -0.576 41.495 42.059 0.021 0.000 0.896 264 L HN 0.259 nan 8.230 nan 0.000 0.433 265 N N -0.312 118.460 118.700 0.120 0.000 2.039 265 N HA -0.271 4.469 4.740 -0.001 0.000 0.193 265 N C 1.553 177.178 175.510 0.192 0.000 1.044 265 N CA 1.504 54.635 53.050 0.135 0.000 0.847 265 N CB -0.637 37.928 38.487 0.131 0.000 1.030 265 N HN 0.497 nan 8.380 nan 0.000 0.422 266 W N 2.112 123.439 121.300 0.045 0.000 2.296 266 W HA -0.286 4.374 4.660 -0.001 0.000 0.296 266 W C 1.855 178.432 176.519 0.095 0.000 1.220 266 W CA 1.881 59.255 57.345 0.049 0.000 1.223 266 W CB -0.075 29.393 29.460 0.013 0.000 1.139 266 W HN 0.081 nan 8.180 nan 0.000 0.534 267 A N 0.498 123.386 122.820 0.113 0.000 1.897 267 A HA -0.198 4.122 4.320 -0.001 0.000 0.215 267 A C 2.018 179.649 177.584 0.078 0.000 1.181 267 A CA 2.160 54.268 52.037 0.118 0.000 0.620 267 A CB -1.305 17.813 19.000 0.195 0.000 0.821 267 A HN 0.372 nan 8.150 nan 0.000 0.443 268 S N 0.174 115.906 115.700 0.055 0.000 2.440 268 S HA -0.304 4.165 4.470 -0.001 0.000 0.238 268 S C 1.954 176.535 174.600 -0.031 0.000 1.010 268 S CA 1.426 59.640 58.200 0.022 0.000 0.972 268 S CB -0.636 62.575 63.200 0.018 0.000 0.774 268 S HN 0.750 nan 8.310 nan 0.000 0.501 269 Q N 0.131 119.900 119.800 -0.052 0.000 2.234 269 Q HA -0.152 4.188 4.340 -0.001 0.000 0.206 269 Q C 1.741 177.751 176.000 0.018 0.000 0.980 269 Q CA 1.720 57.512 55.803 -0.020 0.000 0.869 269 Q CB -0.096 28.584 28.738 -0.095 0.000 0.912 269 Q HN 0.657 nan 8.270 nan 0.000 0.436 270 I N -1.670 118.847 120.570 -0.089 0.000 4.578 270 I HA 0.164 4.333 4.170 -0.001 0.000 0.312 270 I C -0.669 175.295 176.117 -0.255 0.000 1.224 270 I CA -0.352 60.832 61.300 -0.193 0.000 1.318 270 I CB 0.518 38.285 38.000 -0.387 0.000 1.388 270 I HN -0.032 nan 8.210 nan 0.000 0.461 271 Y N 5.089 125.329 120.300 -0.099 0.000 2.465 271 Y HA 0.344 4.894 4.550 -0.001 0.000 0.331 271 Y C -1.986 173.871 175.900 -0.071 0.000 1.102 271 Y CA -2.233 55.820 58.100 -0.078 0.000 1.358 271 Y CB -0.328 38.096 38.460 -0.061 0.000 1.213 271 Y HN 0.146 nan 8.280 nan 0.000 0.525 272 P HA 0.196 nan 4.420 nan 0.000 0.279 272 P C 0.507 177.829 177.300 0.036 0.000 1.276 272 P CA 0.147 63.262 63.100 0.025 0.000 0.801 272 P CB 1.177 32.884 31.700 0.011 0.000 1.127 273 G N -0.573 108.233 108.800 0.010 0.000 2.186 273 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.266 273 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.266 273 G C 0.380 175.280 174.900 0.000 0.000 0.982 273 G CA -0.142 44.961 45.100 0.005 0.000 0.670 273 G HN 0.455 nan 8.290 nan 0.000 0.533 274 I N 0.355 120.930 120.570 0.007 0.000 2.692 274 I HA 0.290 4.459 4.170 -0.001 0.000 0.284 274 I C 0.727 176.842 176.117 -0.003 0.000 1.159 274 I CA 0.698 61.999 61.300 0.002 0.000 1.423 274 I CB 0.657 38.668 38.000 0.019 0.000 1.380 274 I HN 0.144 nan 8.210 nan 0.000 0.580 275 K N 4.631 125.023 120.400 -0.014 0.000 2.501 275 K HA 0.501 4.821 4.320 -0.001 0.000 0.252 275 K C -0.177 176.406 176.600 -0.028 0.000 0.934 275 K CA -0.537 55.739 56.287 -0.019 0.000 0.797 275 K CB 2.910 35.393 32.500 -0.029 0.000 1.270 275 K HN 0.436 nan 8.250 nan 0.000 0.431 276 V N -0.544 119.355 119.914 -0.026 0.000 3.261 276 V HA 0.219 4.339 4.120 -0.001 0.000 0.330 276 V C 1.381 177.449 176.094 -0.042 0.000 1.461 276 V CA -0.221 62.056 62.300 -0.038 0.000 1.127 276 V CB 0.369 32.176 31.823 -0.027 0.000 1.044 276 V HN 0.758 nan 8.190 nan 0.000 0.499 277 R N 0.537 121.013 120.500 -0.039 0.000 2.073 277 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 277 R C 2.226 178.498 176.300 -0.047 0.000 1.134 277 R CA 2.273 58.349 56.100 -0.040 0.000 0.952 277 R CB -0.047 30.230 30.300 -0.038 0.000 0.850 277 R HN 0.534 nan 8.270 nan 0.000 0.433 278 Q N 0.018 119.785 119.800 -0.054 0.000 2.245 278 Q HA -0.052 4.287 4.340 -0.001 0.000 0.201 278 Q C 2.136 178.091 176.000 -0.074 0.000 0.955 278 Q CA 0.877 56.644 55.803 -0.059 0.000 0.870 278 Q CB 0.092 28.795 28.738 -0.059 0.000 0.945 278 Q HN 0.391 nan 8.270 nan 0.000 0.461 279 L N 0.635 121.806 121.223 -0.087 0.000 2.072 279 L HA -0.130 4.210 4.340 -0.001 0.000 0.205 279 L C 2.326 179.138 176.870 -0.097 0.000 1.079 279 L CA 1.479 56.248 54.840 -0.118 0.000 0.752 279 L CB -0.245 41.734 42.059 -0.134 0.000 0.906 279 L HN 0.189 nan 8.230 nan 0.000 0.436 280 S N -1.338 114.321 115.700 -0.069 0.000 2.496 280 S HA -0.149 4.321 4.470 -0.001 0.000 0.224 280 S C 1.898 176.472 174.600 -0.043 0.000 0.996 280 S CA 0.375 58.544 58.200 -0.052 0.000 0.927 280 S CB -0.222 62.956 63.200 -0.038 0.000 0.774 280 S HN 0.288 nan 8.310 nan 0.000 0.524 281 K N 1.018 121.391 120.400 -0.045 0.000 2.362 281 K HA 0.160 4.480 4.320 -0.001 0.000 0.200 281 K C 1.614 178.193 176.600 -0.035 0.000 1.046 281 K CA 0.601 56.866 56.287 -0.036 0.000 0.952 281 K CB -0.284 32.194 32.500 -0.037 0.000 0.753 281 K HN 0.445 nan 8.250 nan 0.000 0.466 282 L N 0.578 121.774 121.223 -0.045 0.000 2.291 282 L HA -0.076 4.264 4.340 -0.001 0.000 0.214 282 L C 1.503 178.357 176.870 -0.026 0.000 1.120 282 L CA 0.549 55.366 54.840 -0.039 0.000 0.799 282 L CB -0.074 41.949 42.059 -0.060 0.000 0.925 282 L HN 0.158 nan 8.230 nan 0.000 0.446 283 L N 0.007 121.214 121.223 -0.027 0.000 2.645 283 L HA 0.097 4.436 4.340 -0.001 0.000 0.234 283 L C 0.539 177.402 176.870 -0.012 0.000 1.165 283 L CA -0.024 54.806 54.840 -0.017 0.000 0.944 283 L CB -0.351 41.697 42.059 -0.018 0.000 1.149 283 L HN 0.135 nan 8.230 nan 0.000 0.446 284 R N 0.692 121.184 120.500 -0.013 0.000 2.229 284 R HA 0.456 4.796 4.340 -0.001 0.000 0.328 284 R C 0.639 176.936 176.300 -0.006 0.000 1.009 284 R CA 0.348 56.442 56.100 -0.010 0.000 0.864 284 R CB 1.340 31.632 30.300 -0.012 0.000 1.085 284 R HN 0.245 nan 8.270 nan 0.000 0.453 285 G N 1.397 110.195 108.800 -0.003 0.000 2.155 285 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.130 285 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.130 285 G C 0.094 174.994 174.900 0.001 0.000 1.027 285 G CA -0.252 44.847 45.100 -0.001 0.000 0.705 285 G HN 0.513 nan 8.290 nan 0.000 0.496 286 T N 0.599 115.154 114.554 0.001 0.000 3.626 286 T HA -0.193 4.157 4.350 -0.001 0.000 0.393 286 T C 0.773 175.476 174.700 0.004 0.000 0.765 286 T CA 1.869 63.970 62.100 0.002 0.000 2.006 286 T CB -0.896 67.974 68.868 0.003 0.000 1.739 286 T HN 0.955 nan 8.240 nan 0.000 0.720 287 K N 0.355 120.758 120.400 0.005 0.000 2.098 287 K HA 0.757 5.077 4.320 -0.001 0.000 0.244 287 K C 0.921 177.526 176.600 0.008 0.000 1.014 287 K CA -0.614 55.677 56.287 0.007 0.000 0.917 287 K CB 0.814 33.320 32.500 0.009 0.000 1.072 287 K HN 0.353 nan 8.250 nan 0.000 0.477 288 A N 0.740 123.565 122.820 0.009 0.000 2.296 288 A HA 0.167 4.487 4.320 -0.001 0.000 0.264 288 A C 1.022 178.613 177.584 0.012 0.000 1.097 288 A CA -0.333 51.709 52.037 0.009 0.000 0.811 288 A CB -0.000 19.004 19.000 0.007 0.000 1.072 288 A HN 0.625 nan 8.150 nan 0.000 0.495 289 L N 0.109 121.339 121.223 0.011 0.000 2.141 289 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 289 L C 2.438 179.320 176.870 0.020 0.000 1.094 289 L CA 2.394 57.243 54.840 0.015 0.000 0.763 289 L CB -0.721 41.343 42.059 0.009 0.000 0.908 289 L HN 0.892 nan 8.230 nan 0.000 0.437 290 T N -4.561 110.001 114.554 0.015 0.000 3.023 290 T HA 0.071 4.421 4.350 -0.001 0.000 0.253 290 T C 0.782 175.493 174.700 0.018 0.000 1.038 290 T CA -0.398 61.710 62.100 0.015 0.000 0.962 290 T CB -0.280 68.591 68.868 0.005 0.000 1.018 290 T HN 0.191 nan 8.240 nan 0.000 0.521 291 E N 2.291 122.503 120.200 0.020 0.000 2.603 291 E HA 0.149 4.498 4.350 -0.001 0.000 0.242 291 E C -0.616 176.005 176.600 0.036 0.000 1.083 291 E CA -0.289 56.125 56.400 0.022 0.000 0.950 291 E CB 0.194 29.905 29.700 0.019 0.000 0.952 291 E HN 0.198 nan 8.360 nan 0.000 0.498 292 V N 6.977 126.912 119.914 0.035 0.000 2.521 292 V HA 0.122 4.241 4.120 -0.001 0.000 0.286 292 V C 0.487 176.615 176.094 0.057 0.000 1.034 292 V CA 0.101 62.432 62.300 0.052 0.000 1.045 292 V CB 0.590 32.435 31.823 0.037 0.000 0.974 292 V HN 0.603 nan 8.190 nan 0.000 0.480 293 I N 7.386 128.005 120.570 0.083 0.000 2.465 293 I HA 0.547 4.717 4.170 -0.001 0.000 0.291 293 I C -2.222 173.952 176.117 0.095 0.000 1.014 293 I CA -2.538 58.803 61.300 0.069 0.000 1.093 293 I CB 2.745 40.774 38.000 0.048 0.000 1.267 293 I HN 0.481 nan 8.210 nan 0.000 0.431 294 P HA 0.043 nan 4.420 nan 0.000 0.270 294 P C -0.559 176.781 177.300 0.066 0.000 1.242 294 P CA -0.346 62.801 63.100 0.079 0.000 0.768 294 P CB 0.734 32.463 31.700 0.048 0.000 0.820 295 L N 4.044 125.329 121.223 0.103 0.000 2.584 295 L HA 0.037 4.377 4.340 -0.001 0.000 0.272 295 L C 1.070 177.942 176.870 0.003 0.000 1.195 295 L CA 0.926 55.777 54.840 0.017 0.000 0.920 295 L CB -0.604 41.480 42.059 0.041 0.000 1.173 295 L HN 0.423 nan 8.230 nan 0.000 0.489 296 T N 2.694 117.230 114.554 -0.030 0.000 2.748 296 T HA 0.070 4.420 4.350 -0.001 0.000 0.304 296 T C 1.156 175.842 174.700 -0.023 0.000 1.041 296 T CA -0.118 61.969 62.100 -0.022 0.000 1.033 296 T CB 0.706 69.555 68.868 -0.031 0.000 0.995 296 T HN 0.783 nan 8.240 nan 0.000 0.536 297 E N 1.097 121.287 120.200 -0.016 0.000 2.028 297 E HA -0.010 4.339 4.350 -0.001 0.000 0.190 297 E C 2.202 178.787 176.600 -0.025 0.000 0.984 297 E CA 1.316 57.708 56.400 -0.015 0.000 0.800 297 E CB -0.222 29.472 29.700 -0.010 0.000 0.758 297 E HN 0.671 nan 8.360 nan 0.000 0.448 298 E N 0.420 120.602 120.200 -0.030 0.000 2.118 298 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 298 E C 1.823 178.395 176.600 -0.048 0.000 0.992 298 E CA 1.319 57.697 56.400 -0.036 0.000 0.804 298 E CB -0.265 29.414 29.700 -0.036 0.000 0.741 298 E HN 0.297 nan 8.360 nan 0.000 0.458 299 A N 0.451 123.235 122.820 -0.060 0.000 1.970 299 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 299 A C 2.045 179.575 177.584 -0.091 0.000 1.170 299 A CA 1.305 53.290 52.037 -0.086 0.000 0.645 299 A CB -0.303 18.630 19.000 -0.112 0.000 0.816 299 A HN 0.150 nan 8.150 nan 0.000 0.447 300 E N -0.177 119.983 120.200 -0.067 0.000 2.209 300 E HA -0.158 4.192 4.350 -0.001 0.000 0.196 300 E C 1.775 178.352 176.600 -0.039 0.000 0.993 300 E CA 0.741 57.112 56.400 -0.047 0.000 0.819 300 E CB -0.184 29.506 29.700 -0.015 0.000 0.745 300 E HN 0.431 nan 8.360 nan 0.000 0.477 301 L N 0.692 121.891 121.223 -0.040 0.000 2.005 301 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 301 L C 1.797 178.641 176.870 -0.044 0.000 1.072 301 L CA 1.935 56.754 54.840 -0.035 0.000 0.744 301 L CB -0.840 41.200 42.059 -0.033 0.000 0.895 301 L HN 0.251 nan 8.230 nan 0.000 0.433 302 E N -0.139 120.027 120.200 -0.056 0.000 2.001 302 E HA -0.270 4.080 4.350 -0.001 0.000 0.195 302 E C 2.130 178.687 176.600 -0.072 0.000 1.002 302 E CA 1.144 57.507 56.400 -0.063 0.000 0.819 302 E CB -0.426 29.231 29.700 -0.072 0.000 0.769 302 E HN 0.337 nan 8.360 nan 0.000 0.454 303 L N 0.933 122.097 121.223 -0.099 0.000 2.123 303 L HA -0.303 4.036 4.340 -0.001 0.000 0.217 303 L C 2.122 178.955 176.870 -0.063 0.000 1.081 303 L CA 2.384 57.155 54.840 -0.114 0.000 0.772 303 L CB -0.706 41.247 42.059 -0.176 0.000 0.890 303 L HN 0.131 nan 8.230 nan 0.000 0.437 304 A N -1.069 121.725 122.820 -0.044 0.000 1.878 304 A HA -0.116 4.203 4.320 -0.001 0.000 0.213 304 A C 2.074 179.638 177.584 -0.034 0.000 1.192 304 A CA 0.798 52.820 52.037 -0.025 0.000 0.619 304 A CB -0.502 18.490 19.000 -0.013 0.000 0.837 304 A HN 0.438 nan 8.150 nan 0.000 0.446 305 E N 1.151 121.328 120.200 -0.039 0.000 2.048 305 E HA -0.229 4.121 4.350 -0.001 0.000 0.202 305 E C 1.782 178.353 176.600 -0.049 0.000 1.021 305 E CA 1.669 58.045 56.400 -0.040 0.000 0.825 305 E CB -0.431 29.246 29.700 -0.039 0.000 0.756 305 E HN 0.563 nan 8.360 nan 0.000 0.454 306 N N 0.510 119.176 118.700 -0.057 0.000 2.104 306 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 306 N C 1.999 177.453 175.510 -0.093 0.000 1.024 306 N CA 1.065 54.072 53.050 -0.072 0.000 0.853 306 N CB -0.506 37.941 38.487 -0.068 0.000 1.008 306 N HN 0.190 nan 8.380 nan 0.000 0.424 307 R N 1.082 121.539 120.500 -0.071 0.000 2.159 307 R HA -0.144 4.196 4.340 -0.001 0.000 0.237 307 R C 1.706 177.961 176.300 -0.075 0.000 1.131 307 R CA 1.278 57.338 56.100 -0.066 0.000 0.982 307 R CB 0.032 30.315 30.300 -0.029 0.000 0.868 307 R HN 0.094 nan 8.270 nan 0.000 0.453 308 E N 0.127 120.289 120.200 -0.065 0.000 2.158 308 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 308 E C 1.607 178.160 176.600 -0.077 0.000 0.982 308 E CA 0.831 57.197 56.400 -0.057 0.000 0.823 308 E CB 0.093 29.770 29.700 -0.040 0.000 0.766 308 E HN 0.280 nan 8.360 nan 0.000 0.468 309 I N 0.158 120.666 120.570 -0.103 0.000 2.286 309 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 309 I C 1.697 177.657 176.117 -0.261 0.000 1.104 309 I CA 0.746 61.971 61.300 -0.125 0.000 1.397 309 I CB -0.874 37.060 38.000 -0.110 0.000 1.072 309 I HN 0.188 nan 8.210 nan 0.000 0.417 310 L N 0.694 121.681 121.223 -0.393 0.000 2.465 310 L HA -0.052 4.288 4.340 -0.001 0.000 0.224 310 L C 2.332 179.026 176.870 -0.294 0.000 1.145 310 L CA 1.232 55.690 54.840 -0.637 0.000 0.834 310 L CB -1.005 40.743 42.059 -0.519 0.000 0.944 310 L HN 0.189 nan 8.230 nan 0.000 0.451 311 K N 0.320 120.628 120.400 -0.154 0.000 2.148 311 K HA -0.063 4.257 4.320 -0.001 0.000 0.204 311 K C 0.162 176.749 176.600 -0.022 0.000 1.050 311 K CA 0.900 57.148 56.287 -0.066 0.000 0.942 311 K CB 0.216 32.688 32.500 -0.047 0.000 0.724 311 K HN 0.315 nan 8.250 nan 0.000 0.446 312 E N 2.826 123.020 120.200 -0.010 0.000 2.261 312 E HA 0.159 4.508 4.350 -0.001 0.000 0.239 312 E C -2.407 174.275 176.600 0.137 0.000 0.991 312 E CA -2.029 54.396 56.400 0.042 0.000 0.847 312 E CB 0.949 30.664 29.700 0.024 0.000 1.223 312 E HN 0.257 nan 8.360 nan 0.000 0.446 313 P HA -0.119 nan 4.420 nan 0.000 0.264 313 P C -0.042 177.351 177.300 0.156 0.000 1.173 313 P CA 0.252 63.511 63.100 0.265 0.000 0.761 313 P CB 0.770 32.564 31.700 0.156 0.000 0.794 314 V N 0.379 120.310 119.914 0.028 0.000 3.182 314 V HA 0.836 4.955 4.120 -0.001 0.000 0.311 314 V C -0.501 175.517 176.094 -0.127 0.000 1.221 314 V CA -0.824 61.437 62.300 -0.065 0.000 1.060 314 V CB 1.714 33.403 31.823 -0.223 0.000 1.164 314 V HN 0.955 nan 8.190 nan 0.000 0.466 315 H N -1.379 117.474 119.070 -0.362 0.000 3.016 315 H HA 0.874 5.429 4.556 -0.001 0.000 0.362 315 H C -0.354 174.577 175.328 -0.663 0.000 1.233 315 H CA -0.404 55.357 56.048 -0.477 0.000 1.124 315 H CB 1.672 31.269 29.762 -0.275 0.000 1.850 315 H HN 1.100 nan 8.280 nan 0.000 0.549 316 G N 0.439 108.477 108.800 -1.270 0.000 2.441 316 G HA2 0.506 4.466 3.960 -0.001 0.000 0.334 316 G HA3 0.506 4.466 3.960 -0.001 0.000 0.334 316 G C -1.122 173.218 174.900 -0.933 0.000 1.161 316 G CA -0.550 43.679 45.100 -1.450 0.000 0.935 316 G HN 0.580 nan 8.290 nan 0.000 0.488 317 V N -0.064 119.661 119.914 -0.316 0.000 3.267 317 V HA 0.756 4.875 4.120 -0.001 0.000 0.317 317 V C -0.804 175.323 176.094 0.055 0.000 1.131 317 V CA -0.907 61.324 62.300 -0.115 0.000 1.031 317 V CB 1.679 33.492 31.823 -0.017 0.000 1.159 317 V HN 0.607 nan 8.190 nan 0.000 0.454 318 Y N 0.776 121.268 120.300 0.320 0.000 2.496 318 Y HA 0.495 5.044 4.550 -0.001 0.000 0.325 318 Y C -0.446 175.608 175.900 0.257 0.000 1.271 318 Y CA -0.197 58.080 58.100 0.295 0.000 1.368 318 Y CB 0.796 39.385 38.460 0.215 0.000 1.415 318 Y HN 0.627 nan 8.280 nan 0.000 0.527 319 Y N 1.858 122.349 120.300 0.318 0.000 2.409 319 Y HA 0.474 5.024 4.550 -0.001 0.000 0.339 319 Y C -1.336 174.625 175.900 0.103 0.000 1.033 319 Y CA -1.346 56.836 58.100 0.137 0.000 1.094 319 Y CB 1.152 39.705 38.460 0.156 0.000 1.210 319 Y HN 0.632 nan 8.280 nan 0.000 0.456 320 D N 5.680 125.622 120.400 -0.762 0.000 2.788 320 D HA 0.274 4.913 4.640 -0.001 0.000 0.247 320 D C -2.761 172.974 176.300 -0.942 0.000 1.236 320 D CA -2.323 51.273 54.000 -0.674 0.000 0.898 320 D CB 2.041 42.682 40.800 -0.264 0.000 1.401 320 D HN 0.285 nan 8.370 nan 0.000 0.549 321 P HA -0.148 nan 4.420 nan 0.000 0.224 321 P C 1.161 178.348 177.300 -0.189 0.000 1.142 321 P CA 1.224 64.107 63.100 -0.361 0.000 0.778 321 P CB 0.166 31.797 31.700 -0.114 0.000 0.764 322 S N -2.370 113.213 115.700 -0.195 0.000 2.496 322 S HA 0.057 4.527 4.470 -0.001 0.000 0.224 322 S C 0.701 175.242 174.600 -0.099 0.000 0.996 322 S CA 0.272 58.405 58.200 -0.112 0.000 0.927 322 S CB -0.382 62.763 63.200 -0.092 0.000 0.774 322 S HN 0.140 nan 8.310 nan 0.000 0.524 323 K N 2.278 122.598 120.400 -0.133 0.000 2.324 323 K HA 0.390 4.709 4.320 -0.001 0.000 0.253 323 K C -1.401 175.149 176.600 -0.084 0.000 0.932 323 K CA -0.842 55.388 56.287 -0.096 0.000 0.799 323 K CB 1.243 33.688 32.500 -0.093 0.000 1.154 323 K HN 0.206 nan 8.250 nan 0.000 0.425 324 D N 1.313 121.670 120.400 -0.072 0.000 2.363 324 D HA 0.171 4.811 4.640 -0.001 0.000 0.240 324 D C -0.291 175.926 176.300 -0.138 0.000 1.236 324 D CA -0.385 53.566 54.000 -0.082 0.000 0.927 324 D CB 0.354 41.103 40.800 -0.084 0.000 1.150 324 D HN 0.031 nan 8.370 nan 0.000 0.458 325 L N -0.547 120.554 121.223 -0.203 0.000 2.334 325 L HA 0.524 4.863 4.340 -0.001 0.000 0.272 325 L C -0.375 176.256 176.870 -0.398 0.000 1.020 325 L CA -0.721 53.919 54.840 -0.335 0.000 0.812 325 L CB 1.090 42.881 42.059 -0.447 0.000 1.264 325 L HN 0.374 nan 8.230 nan 0.000 0.439 326 I N 1.273 121.518 120.570 -0.543 0.000 2.582 326 I HA 0.742 4.912 4.170 -0.001 0.000 0.292 326 I C -0.437 175.251 176.117 -0.716 0.000 1.066 326 I CA -0.541 60.369 61.300 -0.650 0.000 1.053 326 I CB 2.136 39.659 38.000 -0.796 0.000 1.241 326 I HN 0.610 nan 8.210 nan 0.000 0.421 327 A N 4.832 127.313 122.820 -0.567 0.000 2.340 327 A HA 0.677 4.996 4.320 -0.001 0.000 0.297 327 A C -0.635 176.889 177.584 -0.099 0.000 1.195 327 A CA -0.519 51.319 52.037 -0.333 0.000 0.769 327 A CB 0.783 19.542 19.000 -0.401 0.000 1.163 327 A HN 0.699 nan 8.150 nan 0.000 0.472 328 E N 2.319 122.529 120.200 0.016 0.000 2.214 328 E HA 0.687 5.037 4.350 -0.001 0.000 0.274 328 E C -1.239 175.485 176.600 0.206 0.000 0.977 328 E CA -0.521 55.955 56.400 0.126 0.000 0.827 328 E CB 1.438 31.242 29.700 0.173 0.000 1.130 328 E HN 0.721 nan 8.360 nan 0.000 0.394 329 I N 1.988 122.680 120.570 0.203 0.000 2.769 329 I HA 0.341 4.510 4.170 -0.001 0.000 0.298 329 I C -1.790 174.453 176.117 0.209 0.000 1.128 329 I CA -0.552 60.899 61.300 0.251 0.000 1.031 329 I CB 1.952 40.120 38.000 0.280 0.000 1.235 329 I HN 0.563 nan 8.210 nan 0.000 0.423 330 Q N 5.145 125.070 119.800 0.208 0.000 2.423 330 Q HA 0.415 4.755 4.340 -0.001 0.000 0.278 330 Q C -1.341 174.697 176.000 0.065 0.000 1.097 330 Q CA -0.789 55.085 55.803 0.118 0.000 0.809 330 Q CB 2.235 31.007 28.738 0.058 0.000 1.391 330 Q HN 0.462 nan 8.270 nan 0.000 0.428 331 K N 1.645 121.969 120.400 -0.127 0.000 2.248 331 K HA 0.188 4.507 4.320 -0.001 0.000 0.281 331 K C -0.214 176.184 176.600 -0.336 0.000 1.054 331 K CA -0.100 55.883 56.287 -0.506 0.000 0.903 331 K CB 0.769 32.790 32.500 -0.798 0.000 1.077 331 K HN 0.572 nan 8.250 nan 0.000 0.474 332 Q N 2.420 122.023 119.800 -0.328 0.000 2.530 332 Q HA 0.226 4.566 4.340 -0.001 0.000 0.198 332 Q C 0.551 176.453 176.000 -0.163 0.000 0.956 332 Q CA 0.854 56.556 55.803 -0.168 0.000 0.870 332 Q CB 0.499 29.182 28.738 -0.091 0.000 1.050 332 Q HN 0.836 nan 8.270 nan 0.000 0.604 333 G N 0.286 108.981 108.800 -0.176 0.000 2.735 333 G HA2 0.352 4.312 3.960 -0.001 0.000 0.301 333 G HA3 0.352 4.312 3.960 -0.001 0.000 0.301 333 G C -0.813 173.970 174.900 -0.194 0.000 1.279 333 G CA -0.461 44.548 45.100 -0.150 0.000 1.019 333 G HN -0.012 nan 8.290 nan 0.000 0.497 334 Q N 0.207 119.926 119.800 -0.134 0.000 2.257 334 Q HA 0.278 4.618 4.340 -0.001 0.000 0.273 334 Q C 1.205 177.168 176.000 -0.062 0.000 1.153 334 Q CA 1.266 57.002 55.803 -0.111 0.000 0.922 334 Q CB 0.591 29.280 28.738 -0.082 0.000 1.242 334 Q HN 1.349 nan 8.270 nan 0.000 0.409 335 G N 2.958 111.746 108.800 -0.020 0.000 2.258 335 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.233 335 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.233 335 G C 0.159 175.177 174.900 0.197 0.000 1.006 335 G CA -0.220 44.962 45.100 0.136 0.000 0.620 335 G HN 0.529 nan 8.290 nan 0.000 0.511 336 Q N -0.741 119.037 119.800 -0.036 0.000 2.230 336 Q HA 0.594 4.934 4.340 -0.001 0.000 0.248 336 Q C -0.906 174.997 176.000 -0.162 0.000 0.915 336 Q CA -0.266 55.548 55.803 0.019 0.000 0.900 336 Q CB 1.116 29.828 28.738 -0.043 0.000 1.229 336 Q HN 0.396 nan 8.270 nan 0.000 0.439 337 W N 0.060 121.402 121.300 0.070 0.000 3.256 337 W HA 0.360 5.020 4.660 -0.001 0.000 0.324 337 W C -0.906 175.699 176.519 0.145 0.000 1.196 337 W CA -0.432 56.986 57.345 0.120 0.000 1.206 337 W CB 1.761 31.331 29.460 0.182 0.000 1.385 337 W HN 0.307 nan 8.180 nan 0.000 0.522 338 T N 2.536 117.279 114.554 0.315 0.000 2.863 338 T HA 0.641 4.991 4.350 -0.001 0.000 0.285 338 T C -1.284 173.574 174.700 0.263 0.000 1.009 338 T CA -0.569 61.650 62.100 0.197 0.000 0.989 338 T CB 1.167 70.080 68.868 0.075 0.000 1.004 338 T HN 0.310 nan 8.240 nan 0.000 0.455 339 Y N 0.130 120.523 120.300 0.154 0.000 2.609 339 Y HA 0.764 5.314 4.550 -0.001 0.000 0.342 339 Y C -1.151 174.817 175.900 0.112 0.000 1.058 339 Y CA -1.422 56.758 58.100 0.135 0.000 1.055 339 Y CB 1.641 40.182 38.460 0.135 0.000 1.292 339 Y HN 0.630 nan 8.280 nan 0.000 0.476 340 Q N 2.107 122.083 119.800 0.294 0.000 2.331 340 Q HA 0.488 4.827 4.340 -0.001 0.000 0.249 340 Q C -2.127 174.001 176.000 0.214 0.000 0.913 340 Q CA -0.785 55.138 55.803 0.199 0.000 0.874 340 Q CB 2.084 30.910 28.738 0.148 0.000 1.384 340 Q HN 0.649 nan 8.270 nan 0.000 0.427 341 I N 3.723 124.400 120.570 0.179 0.000 2.396 341 I HA 0.453 4.623 4.170 -0.001 0.000 0.292 341 I C -0.535 175.583 176.117 0.001 0.000 0.999 341 I CA -0.409 60.877 61.300 -0.023 0.000 1.310 341 I CB 0.289 38.284 38.000 -0.009 0.000 1.404 341 I HN 0.621 nan 8.210 nan 0.000 0.496 342 Y N 2.530 122.760 120.300 -0.118 0.000 2.581 342 Y HA 0.514 5.064 4.550 -0.001 0.000 0.337 342 Y C -0.020 175.793 175.900 -0.146 0.000 1.108 342 Y CA -0.894 57.137 58.100 -0.115 0.000 1.033 342 Y CB 1.115 39.524 38.460 -0.085 0.000 1.318 342 Y HN 0.504 nan 8.280 nan 0.000 0.459 343 Q N 0.759 120.623 119.800 0.107 0.000 2.396 343 Q HA 0.229 4.569 4.340 -0.001 0.000 0.209 343 Q C -0.346 175.724 176.000 0.117 0.000 0.906 343 Q CA 0.478 56.296 55.803 0.024 0.000 0.927 343 Q CB 0.880 29.605 28.738 -0.020 0.000 1.069 343 Q HN 0.757 nan 8.270 nan 0.000 0.523 344 E N -0.680 119.643 120.200 0.206 0.000 2.476 344 E HA 0.178 4.528 4.350 -0.001 0.000 0.246 344 E C -2.132 174.419 176.600 -0.081 0.000 0.872 344 E CA -1.955 54.490 56.400 0.075 0.000 0.867 344 E CB 0.914 30.622 29.700 0.013 0.000 1.533 344 E HN -0.243 nan 8.360 nan 0.000 0.399 345 P HA -0.103 nan 4.420 nan 0.000 0.208 345 P C 0.598 177.315 177.300 -0.971 0.000 1.195 345 P CA 1.619 64.382 63.100 -0.562 0.000 0.927 345 P CB 0.081 31.564 31.700 -0.362 0.000 0.778 346 F N -2.179 117.574 119.950 -0.328 0.000 2.682 346 F HA 0.206 4.733 4.527 -0.001 0.000 0.308 346 F C 0.965 176.619 175.800 -0.244 0.000 1.093 346 F CA -0.038 57.771 58.000 -0.318 0.000 1.244 346 F CB -0.142 38.745 39.000 -0.188 0.000 1.052 346 F HN -0.394 nan 8.300 nan 0.000 0.573 347 K N 2.209 122.567 120.400 -0.071 0.000 2.199 347 K HA 0.045 4.365 4.320 -0.001 0.000 0.226 347 K C -0.321 176.273 176.600 -0.009 0.000 1.237 347 K CA -0.049 56.222 56.287 -0.027 0.000 1.170 347 K CB -0.689 31.818 32.500 0.011 0.000 1.418 347 K HN 0.111 nan 8.250 nan 0.000 0.255 348 N N 1.260 119.933 118.700 -0.045 0.000 2.454 348 N HA -0.011 4.728 4.740 -0.001 0.000 0.254 348 N C 1.119 176.644 175.510 0.024 0.000 1.228 348 N CA 0.166 53.232 53.050 0.026 0.000 0.900 348 N CB 0.638 39.106 38.487 -0.032 0.000 1.089 348 N HN 0.306 nan 8.380 nan 0.000 0.449 349 L N 1.146 122.439 121.223 0.117 0.000 2.500 349 L HA 0.286 4.625 4.340 -0.001 0.000 0.219 349 L C 0.547 177.616 176.870 0.332 0.000 1.057 349 L CA 0.300 55.258 54.840 0.195 0.000 0.854 349 L CB 0.169 42.300 42.059 0.119 0.000 1.078 349 L HN 0.539 nan 8.230 nan 0.000 0.480 350 K N -0.005 120.541 120.400 0.243 0.000 2.636 350 K HA 0.182 4.502 4.320 -0.001 0.000 0.268 350 K C -1.226 175.462 176.600 0.146 0.000 0.958 350 K CA -0.356 56.089 56.287 0.263 0.000 0.875 350 K CB 1.306 33.982 32.500 0.293 0.000 1.382 350 K HN -0.051 nan 8.250 nan 0.000 0.405 351 T N 0.004 114.584 114.554 0.043 0.000 2.945 351 T HA 0.861 5.211 4.350 -0.001 0.000 0.286 351 T C 0.293 174.805 174.700 -0.313 0.000 1.025 351 T CA -0.359 61.661 62.100 -0.132 0.000 1.039 351 T CB 1.770 70.564 68.868 -0.125 0.000 1.068 351 T HN 0.665 nan 8.240 nan 0.000 0.497 352 G N 0.150 108.341 108.800 -1.014 0.000 2.798 352 G HA2 0.676 4.636 3.960 -0.001 0.000 0.286 352 G HA3 0.676 4.636 3.960 -0.001 0.000 0.286 352 G C -1.743 172.698 174.900 -0.765 0.000 1.389 352 G CA -1.115 43.310 45.100 -1.125 0.000 0.894 352 G HN 0.872 nan 8.290 nan 0.000 0.488 353 K N -0.527 119.840 120.400 -0.056 0.000 2.588 353 K HA 0.438 4.757 4.320 -0.001 0.000 0.250 353 K C -2.418 174.390 176.600 0.347 0.000 0.972 353 K CA -0.790 55.581 56.287 0.141 0.000 0.821 353 K CB 2.196 34.733 32.500 0.062 0.000 1.249 353 K HN 0.544 nan 8.250 nan 0.000 0.442 354 Y N 2.750 123.209 120.300 0.266 0.000 2.326 354 Y HA 0.596 5.145 4.550 -0.001 0.000 0.329 354 Y C -0.935 175.090 175.900 0.208 0.000 0.973 354 Y CA -0.276 57.947 58.100 0.204 0.000 1.162 354 Y CB 2.033 40.587 38.460 0.157 0.000 1.147 354 Y HN 0.640 nan 8.280 nan 0.000 0.456 355 A N 6.514 129.101 122.820 -0.388 0.000 2.585 355 A HA 0.392 4.712 4.320 -0.001 0.000 0.281 355 A C -0.260 177.090 177.584 -0.389 0.000 0.945 355 A CA -0.580 51.285 52.037 -0.287 0.000 1.031 355 A CB 0.033 18.992 19.000 -0.067 0.000 1.221 355 A HN 0.710 nan 8.150 nan 0.000 0.496 356 R N 0.834 120.875 120.500 -0.766 0.000 2.210 356 R HA 0.238 4.577 4.340 -0.001 0.000 0.338 356 R C -0.301 175.866 176.300 -0.221 0.000 1.062 356 R CA -0.180 55.694 56.100 -0.376 0.000 0.902 356 R CB 0.652 30.803 30.300 -0.249 0.000 1.050 356 R HN 0.380 nan 8.270 nan 0.000 0.461 357 M N 5.031 124.575 119.600 -0.093 0.000 2.497 357 M HA 0.092 4.572 4.480 -0.001 0.000 0.336 357 M C -0.226 176.073 176.300 -0.002 0.000 1.378 357 M CA -0.247 55.043 55.300 -0.017 0.000 1.375 357 M CB 0.083 32.684 32.600 0.001 0.000 1.337 357 M HN 0.425 nan 8.290 nan 0.000 0.461 358 R N 3.474 123.987 120.500 0.023 0.000 2.316 358 R HA 0.492 4.832 4.340 -0.001 0.000 0.314 358 R C 0.197 176.514 176.300 0.030 0.000 1.069 358 R CA 0.929 57.050 56.100 0.035 0.000 0.959 358 R CB 0.337 30.677 30.300 0.067 0.000 0.987 358 R HN 0.917 nan 8.270 nan 0.000 0.446 359 G N 1.994 110.799 108.800 0.009 0.000 2.746 359 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.685 359 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.685 359 G C 0.291 175.141 174.900 -0.084 0.000 1.350 359 G CA -0.291 44.798 45.100 -0.018 0.000 0.837 359 G HN 0.790 nan 8.290 nan 0.000 0.564 360 A N -0.188 122.503 122.820 -0.216 0.000 1.930 360 A HA 0.343 4.663 4.320 -0.001 0.000 0.215 360 A C 1.002 178.305 177.584 -0.470 0.000 1.176 360 A CA 2.057 53.838 52.037 -0.427 0.000 0.632 360 A CB -0.227 18.352 19.000 -0.701 0.000 0.819 360 A HN 1.187 nan 8.150 nan 0.000 0.445 361 H N -0.661 118.457 119.070 0.080 0.000 2.667 361 H HA 0.568 5.123 4.556 -0.001 0.000 0.353 361 H C -0.519 174.856 175.328 0.078 0.000 1.072 361 H CA 0.132 56.224 56.048 0.073 0.000 1.214 361 H CB 1.254 31.068 29.762 0.087 0.000 1.600 361 H HN 0.334 nan 8.280 nan 0.000 0.527 362 T N 0.229 114.876 114.554 0.156 0.000 2.626 362 T HA 0.468 4.817 4.350 -0.001 0.000 0.299 362 T C -0.502 174.223 174.700 0.041 0.000 1.181 362 T CA -1.109 61.045 62.100 0.090 0.000 1.053 362 T CB 1.907 70.816 68.868 0.068 0.000 1.566 362 T HN 0.684 nan 8.240 nan 0.000 0.486 363 N N -1.506 117.182 118.700 -0.021 0.000 2.610 363 N HA 0.379 5.119 4.740 -0.001 0.000 0.264 363 N C -0.246 175.262 175.510 -0.004 0.000 1.348 363 N CA -0.781 52.243 53.050 -0.042 0.000 0.819 363 N CB 0.528 38.913 38.487 -0.169 0.000 1.521 363 N HN 0.444 nan 8.380 nan 0.000 0.497 364 D N -0.024 120.446 120.400 0.115 0.000 2.116 364 D HA -0.136 4.503 4.640 -0.001 0.000 0.193 364 D C 1.686 178.015 176.300 0.048 0.000 0.998 364 D CA 1.496 55.679 54.000 0.304 0.000 0.836 364 D CB -0.241 40.801 40.800 0.403 0.000 0.951 364 D HN 0.360 nan 8.370 nan 0.000 0.449 365 V N 1.264 121.072 119.914 -0.176 0.000 2.282 365 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 365 V C 2.405 178.308 176.094 -0.318 0.000 1.057 365 V CA 1.882 63.973 62.300 -0.348 0.000 1.032 365 V CB -0.481 30.828 31.823 -0.857 0.000 0.645 365 V HN 0.178 nan 8.190 nan 0.000 0.447 366 K N -0.474 119.725 120.400 -0.336 0.000 2.002 366 K HA -0.189 4.130 4.320 -0.001 0.000 0.209 366 K C 2.352 178.853 176.600 -0.165 0.000 1.048 366 K CA 1.617 57.812 56.287 -0.153 0.000 0.930 366 K CB -0.273 32.176 32.500 -0.085 0.000 0.714 366 K HN 0.504 nan 8.250 nan 0.000 0.438 367 Q N 0.431 120.126 119.800 -0.174 0.000 2.170 367 Q HA -0.175 4.164 4.340 -0.001 0.000 0.203 367 Q C 2.116 177.676 176.000 -0.733 0.000 0.976 367 Q CA 0.957 56.601 55.803 -0.265 0.000 0.858 367 Q CB -0.082 28.630 28.738 -0.043 0.000 0.907 367 Q HN 0.176 nan 8.270 nan 0.000 0.433 368 L N 0.218 120.913 121.223 -0.879 0.000 2.027 368 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 368 L C 2.139 178.606 176.870 -0.672 0.000 1.074 368 L CA 1.954 56.184 54.840 -1.017 0.000 0.745 368 L CB -0.886 40.784 42.059 -0.648 0.000 0.898 368 L HN 0.058 nan 8.230 nan 0.000 0.433 369 T N -0.228 114.045 114.554 -0.468 0.000 2.737 369 T HA -0.213 4.136 4.350 -0.001 0.000 0.269 369 T C 1.651 176.114 174.700 -0.396 0.000 1.040 369 T CA 1.843 63.710 62.100 -0.388 0.000 1.142 369 T CB -0.239 68.570 68.868 -0.099 0.000 0.861 369 T HN 0.505 nan 8.240 nan 0.000 0.456 370 E N 1.007 120.987 120.200 -0.368 0.000 2.072 370 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 370 E C 2.606 178.770 176.600 -0.726 0.000 0.985 370 E CA 0.997 57.160 56.400 -0.394 0.000 0.801 370 E CB -0.231 29.356 29.700 -0.189 0.000 0.750 370 E HN 0.491 nan 8.360 nan 0.000 0.452 371 A N 1.145 123.459 122.820 -0.842 0.000 1.902 371 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 371 A C 2.530 179.740 177.584 -0.622 0.000 1.181 371 A CA 1.092 52.608 52.037 -0.868 0.000 0.623 371 A CB -0.672 18.009 19.000 -0.532 0.000 0.818 371 A HN 0.110 nan 8.150 nan 0.000 0.443 372 V N -0.224 119.310 119.914 -0.633 0.000 2.332 372 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 372 V C 2.667 178.463 176.094 -0.496 0.000 1.055 372 V CA 2.391 64.240 62.300 -0.751 0.000 1.038 372 V CB -0.904 30.260 31.823 -1.099 0.000 0.651 372 V HN 0.649 nan 8.190 nan 0.000 0.450 373 Q N -0.360 119.176 119.800 -0.440 0.000 2.050 373 Q HA -0.238 4.102 4.340 -0.001 0.000 0.202 373 Q C 2.474 178.326 176.000 -0.247 0.000 0.980 373 Q CA 1.899 57.532 55.803 -0.282 0.000 0.840 373 Q CB -0.262 28.332 28.738 -0.240 0.000 0.898 373 Q HN 0.529 nan 8.270 nan 0.000 0.424 374 K N 0.673 120.855 120.400 -0.362 0.000 2.032 374 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 374 K C 1.923 178.379 176.600 -0.240 0.000 1.048 374 K CA 1.326 57.430 56.287 -0.304 0.000 0.927 374 K CB -0.131 32.099 32.500 -0.450 0.000 0.712 374 K HN 0.203 nan 8.250 nan 0.000 0.441 375 I N 0.624 121.005 120.570 -0.314 0.000 2.202 375 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 375 I C 2.232 178.298 176.117 -0.086 0.000 1.091 375 I CA 1.330 62.454 61.300 -0.294 0.000 1.368 375 I CB -0.473 37.313 38.000 -0.356 0.000 1.058 375 I HN 0.212 nan 8.210 nan 0.000 0.410 376 T N 0.225 114.794 114.554 0.026 0.000 2.624 376 T HA -0.235 4.114 4.350 -0.001 0.000 0.268 376 T C 1.895 176.596 174.700 0.002 0.000 1.041 376 T CA 2.326 64.471 62.100 0.076 0.000 1.159 376 T CB -0.485 68.427 68.868 0.073 0.000 0.863 376 T HN 0.376 nan 8.240 nan 0.000 0.434 377 T N 1.171 115.703 114.554 -0.037 0.000 2.643 377 T HA -0.100 4.250 4.350 -0.001 0.000 0.264 377 T C 2.018 176.685 174.700 -0.056 0.000 1.045 377 T CA 1.475 63.552 62.100 -0.038 0.000 1.155 377 T CB -0.394 68.447 68.868 -0.045 0.000 0.863 377 T HN 0.313 nan 8.240 nan 0.000 0.420 378 E N 1.219 121.374 120.200 -0.074 0.000 2.171 378 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 378 E C 2.366 178.872 176.600 -0.156 0.000 0.997 378 E CA 1.467 57.807 56.400 -0.099 0.000 0.810 378 E CB -0.333 29.322 29.700 -0.075 0.000 0.738 378 E HN 0.554 nan 8.360 nan 0.000 0.467 379 S N -0.539 115.114 115.700 -0.078 0.000 2.387 379 S HA -0.081 4.389 4.470 -0.001 0.000 0.226 379 S C 2.114 176.695 174.600 -0.032 0.000 1.026 379 S CA 0.892 59.095 58.200 0.006 0.000 0.972 379 S CB -0.429 62.891 63.200 0.199 0.000 0.814 379 S HN 0.331 nan 8.310 nan 0.000 0.477 380 I N 1.475 122.031 120.570 -0.024 0.000 2.361 380 I HA -0.125 4.045 4.170 -0.001 0.000 0.251 380 I C 2.302 178.369 176.117 -0.084 0.000 1.133 380 I CA 0.916 62.205 61.300 -0.019 0.000 1.413 380 I CB -0.273 37.725 38.000 -0.003 0.000 1.073 380 I HN 0.249 nan 8.210 nan 0.000 0.424 381 V N 0.900 120.731 119.914 -0.139 0.000 2.323 381 V HA -0.245 3.875 4.120 -0.001 0.000 0.244 381 V C 2.200 178.128 176.094 -0.277 0.000 1.041 381 V CA 1.739 63.943 62.300 -0.160 0.000 1.025 381 V CB -0.326 31.411 31.823 -0.143 0.000 0.656 381 V HN 0.307 nan 8.190 nan 0.000 0.451 382 I N -1.487 118.768 120.570 -0.525 0.000 2.233 382 I HA -0.169 4.000 4.170 -0.001 0.000 0.243 382 I C 2.126 177.672 176.117 -0.952 0.000 1.093 382 I CA 1.598 62.345 61.300 -0.922 0.000 1.380 382 I CB -0.229 36.704 38.000 -1.777 0.000 1.067 382 I HN 0.392 nan 8.210 nan 0.000 0.413 383 W N 0.032 121.196 121.300 -0.226 0.000 2.975 383 W HA 0.380 5.040 4.660 -0.001 0.000 0.316 383 W C 1.497 177.926 176.519 -0.149 0.000 1.131 383 W CA 0.612 57.775 57.345 -0.303 0.000 1.624 383 W CB -0.406 28.739 29.460 -0.525 0.000 1.038 383 W HN 0.308 nan 8.180 nan 0.000 0.571 384 G N 2.484 111.303 108.800 0.032 0.000 2.153 384 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.252 384 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.252 384 G C 0.131 175.072 174.900 0.068 0.000 0.994 384 G CA 0.897 46.021 45.100 0.040 0.000 0.698 384 G HN 0.357 nan 8.290 nan 0.000 0.521 385 K N -1.196 119.259 120.400 0.092 0.000 2.542 385 K HA 0.646 4.966 4.320 -0.001 0.000 0.259 385 K C -0.673 175.964 176.600 0.062 0.000 0.932 385 K CA -0.509 55.823 56.287 0.075 0.000 0.820 385 K CB 1.536 34.085 32.500 0.081 0.000 1.345 385 K HN 0.334 nan 8.250 nan 0.000 0.432 386 T N 2.455 117.032 114.554 0.039 0.000 2.869 386 T HA 0.367 4.717 4.350 -0.001 0.000 0.295 386 T C -1.873 172.784 174.700 -0.071 0.000 0.987 386 T CA -1.200 60.907 62.100 0.012 0.000 1.109 386 T CB 0.480 69.387 68.868 0.064 0.000 0.932 386 T HN 0.568 nan 8.240 nan 0.000 0.518 387 P HA 0.375 nan 4.420 nan 0.000 0.279 387 P C -0.826 176.172 177.300 -0.503 0.000 1.276 387 P CA -0.751 62.123 63.100 -0.378 0.000 0.801 387 P CB 0.917 32.317 31.700 -0.500 0.000 1.127 388 K N 0.266 120.400 120.400 -0.442 0.000 2.174 388 K HA 0.422 4.741 4.320 -0.001 0.000 0.275 388 K C -0.385 175.931 176.600 -0.474 0.000 1.015 388 K CA -0.219 55.878 56.287 -0.317 0.000 0.933 388 K CB 0.407 32.796 32.500 -0.185 0.000 1.025 388 K HN 0.335 nan 8.250 nan 0.000 0.463 389 F N 1.306 121.210 119.950 -0.076 0.000 2.470 389 F HA 0.382 4.909 4.527 -0.001 0.000 0.329 389 F C 0.242 176.054 175.800 0.019 0.000 1.072 389 F CA -0.713 57.251 58.000 -0.060 0.000 0.989 389 F CB 1.530 40.476 39.000 -0.090 0.000 1.193 389 F HN 0.133 nan 8.300 nan 0.000 0.481 390 K N 4.016 124.549 120.400 0.222 0.000 2.604 390 K HA 0.546 4.866 4.320 -0.001 0.000 0.247 390 K C -1.578 175.122 176.600 0.167 0.000 0.956 390 K CA -0.385 56.000 56.287 0.163 0.000 0.896 390 K CB 1.610 34.151 32.500 0.069 0.000 1.131 390 K HN 0.465 nan 8.250 nan 0.000 0.440 391 L N 3.343 124.695 121.223 0.216 0.000 2.346 391 L HA 0.518 4.857 4.340 -0.001 0.000 0.274 391 L C -2.000 174.946 176.870 0.126 0.000 1.007 391 L CA -2.293 52.618 54.840 0.118 0.000 0.818 391 L CB 1.613 43.628 42.059 -0.073 0.000 1.284 391 L HN 0.367 nan 8.230 nan 0.000 0.424 392 P HA 0.168 nan 4.420 nan 0.000 0.225 392 P C -0.676 176.762 177.300 0.229 0.000 1.768 392 P CA 0.451 63.599 63.100 0.081 0.000 0.943 392 P CB 0.130 31.874 31.700 0.074 0.000 1.936 393 I N -0.670 120.143 120.570 0.405 0.000 2.680 393 I HA 0.231 4.400 4.170 -0.001 0.000 0.291 393 I C -0.948 175.526 176.117 0.595 0.000 1.244 393 I CA -0.980 60.558 61.300 0.398 0.000 1.042 393 I CB 2.651 40.747 38.000 0.160 0.000 1.277 393 I HN -0.135 nan 8.210 nan 0.000 0.423 394 Q N 5.894 125.883 119.800 0.316 0.000 2.337 394 Q HA 0.133 4.472 4.340 -0.001 0.000 0.270 394 Q C 0.593 176.748 176.000 0.258 0.000 1.002 394 Q CA -0.052 55.746 55.803 -0.008 0.000 0.888 394 Q CB 1.264 29.911 28.738 -0.152 0.000 1.222 394 Q HN 0.572 nan 8.270 nan 0.000 0.400 395 K N 1.695 122.208 120.400 0.188 0.000 2.160 395 K HA -0.263 4.057 4.320 -0.001 0.000 0.206 395 K C 1.530 178.328 176.600 0.330 0.000 1.047 395 K CA 1.475 57.961 56.287 0.332 0.000 0.930 395 K CB 0.136 32.623 32.500 -0.022 0.000 0.720 395 K HN 0.449 nan 8.250 nan 0.000 0.450 396 E N 0.103 120.395 120.200 0.153 0.000 2.230 396 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 396 E C 1.482 178.164 176.600 0.137 0.000 0.987 396 E CA 1.146 57.617 56.400 0.119 0.000 0.841 396 E CB 0.042 29.759 29.700 0.028 0.000 0.783 396 E HN 0.161 nan 8.360 nan 0.000 0.481 397 T N 0.469 115.119 114.554 0.161 0.000 2.643 397 T HA -0.171 4.178 4.350 -0.001 0.000 0.264 397 T C 1.413 176.242 174.700 0.215 0.000 1.045 397 T CA 1.283 63.463 62.100 0.134 0.000 1.155 397 T CB -0.718 68.220 68.868 0.117 0.000 0.863 397 T HN 0.431 nan 8.240 nan 0.000 0.420 398 W N 2.372 123.791 121.300 0.199 0.000 2.317 398 W HA -0.221 4.439 4.660 -0.001 0.000 0.318 398 W C 2.182 178.983 176.519 0.469 0.000 1.227 398 W CA 1.957 59.482 57.345 0.300 0.000 1.269 398 W CB -0.350 29.285 29.460 0.291 0.000 1.155 398 W HN 0.420 nan 8.180 nan 0.000 0.484 399 E N -0.515 119.896 120.200 0.351 0.000 2.209 399 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 399 E C 1.926 178.334 176.600 -0.321 0.000 0.993 399 E CA 1.886 58.334 56.400 0.080 0.000 0.819 399 E CB -0.193 29.649 29.700 0.237 0.000 0.745 399 E HN 0.072 nan 8.360 nan 0.000 0.477 400 T N 0.325 114.805 114.554 -0.124 0.000 2.896 400 T HA -0.116 4.234 4.350 -0.001 0.000 0.263 400 T C 1.069 175.679 174.700 -0.151 0.000 1.050 400 T CA 0.948 62.965 62.100 -0.139 0.000 1.140 400 T CB -0.246 68.599 68.868 -0.039 0.000 0.877 400 T HN 0.443 nan 8.240 nan 0.000 0.457 401 W N 1.428 122.510 121.300 -0.364 0.000 2.452 401 W HA -0.068 4.592 4.660 -0.001 0.000 0.313 401 W C 2.159 178.444 176.519 -0.390 0.000 1.176 401 W CA 0.782 57.892 57.345 -0.393 0.000 1.350 401 W CB -0.491 28.706 29.460 -0.437 0.000 1.148 401 W HN 0.437 nan 8.180 nan 0.000 0.498 402 W N 2.871 123.750 121.300 -0.703 0.000 2.421 402 W HA -0.150 4.510 4.660 -0.001 0.000 0.270 402 W C 1.761 178.053 176.519 -0.379 0.000 1.233 402 W CA 2.049 58.998 57.345 -0.661 0.000 1.226 402 W CB -1.621 27.501 29.460 -0.563 0.000 1.121 402 W HN -0.066 nan 8.180 nan 0.000 0.579 403 T N -1.355 112.704 114.554 -0.824 0.000 2.937 403 T HA -0.102 4.248 4.350 -0.001 0.000 0.260 403 T C 1.534 176.008 174.700 -0.377 0.000 1.051 403 T CA 1.223 62.890 62.100 -0.721 0.000 1.141 403 T CB -0.351 68.025 68.868 -0.820 0.000 0.879 403 T HN -0.019 nan 8.240 nan 0.000 0.459 404 E N 0.312 120.297 120.200 -0.358 0.000 2.122 404 E HA 0.098 4.447 4.350 -0.001 0.000 0.190 404 E C 0.293 176.753 176.600 -0.233 0.000 0.977 404 E CA 0.136 56.397 56.400 -0.233 0.000 0.820 404 E CB -0.359 29.237 29.700 -0.174 0.000 0.770 404 E HN 0.532 nan 8.360 nan 0.000 0.462 405 Y N 1.784 121.645 120.300 -0.731 0.000 2.497 405 Y HA -0.077 4.473 4.550 -0.001 0.000 0.334 405 Y C 0.969 176.542 175.900 -0.544 0.000 1.199 405 Y CA -1.077 56.425 58.100 -0.997 0.000 1.425 405 Y CB 0.266 37.697 38.460 -1.714 0.000 1.291 405 Y HN 0.037 nan 8.280 nan 0.000 0.562 406 W N 1.970 122.996 121.300 -0.458 0.000 2.678 406 W HA 0.165 4.824 4.660 -0.001 0.000 0.256 406 W C -0.103 176.130 176.519 -0.475 0.000 1.280 406 W CA -0.167 56.940 57.345 -0.397 0.000 1.345 406 W CB -0.366 28.923 29.460 -0.285 0.000 1.118 406 W HN 0.276 nan 8.180 nan 0.000 0.629 407 Q N 1.324 120.510 119.800 -1.023 0.000 2.230 407 Q HA 0.468 4.807 4.340 -0.001 0.000 0.248 407 Q C -0.088 175.711 176.000 -0.335 0.000 0.915 407 Q CA -0.210 55.243 55.803 -0.583 0.000 0.900 407 Q CB 1.567 29.860 28.738 -0.742 0.000 1.229 407 Q HN 0.127 nan 8.270 nan 0.000 0.439 408 A N 1.723 124.466 122.820 -0.128 0.000 2.450 408 A HA 0.410 4.730 4.320 -0.001 0.000 0.255 408 A C 0.138 177.744 177.584 0.037 0.000 1.096 408 A CA 0.258 52.281 52.037 -0.024 0.000 0.778 408 A CB 0.433 19.430 19.000 -0.005 0.000 1.031 408 A HN 0.599 nan 8.150 nan 0.000 0.494 409 T N 1.299 115.929 114.554 0.127 0.000 2.868 409 T HA 0.599 4.949 4.350 -0.001 0.000 0.306 409 T C -1.914 173.033 174.700 0.412 0.000 1.224 409 T CA -0.290 61.966 62.100 0.260 0.000 1.012 409 T CB 0.886 69.947 68.868 0.322 0.000 1.221 409 T HN 1.071 nan 8.240 nan 0.000 0.499 410 W N 4.306 125.716 121.300 0.185 0.000 3.275 410 W HA 0.678 5.338 4.660 -0.000 0.000 0.306 410 W C -2.493 173.960 176.519 -0.110 0.000 1.259 410 W CA -0.898 56.500 57.345 0.088 0.000 1.194 410 W CB 1.114 30.548 29.460 -0.042 0.000 1.375 410 W HN 0.532 nan 8.180 nan 0.000 0.564 411 I N 5.023 124.846 120.570 -1.246 0.000 2.533 411 I HA 0.319 4.488 4.170 -0.001 0.000 0.290 411 I C -2.031 172.987 176.117 -1.832 0.000 1.056 411 I CA -2.440 57.977 61.300 -1.473 0.000 1.057 411 I CB 1.405 38.366 38.000 -1.731 0.000 1.240 411 I HN 0.169 nan 8.210 nan 0.000 0.423 412 P HA 0.029 nan 4.420 nan 0.000 0.285 412 P C -0.280 176.906 177.300 -0.191 0.000 1.282 412 P CA -0.415 62.151 63.100 -0.889 0.000 0.778 412 P CB 0.429 31.956 31.700 -0.288 0.000 1.222 413 E N 0.925 121.149 120.200 0.039 0.000 2.752 413 E HA -0.029 4.320 4.350 -0.001 0.000 0.241 413 E C -1.026 175.695 176.600 0.203 0.000 1.016 413 E CA 0.379 56.838 56.400 0.097 0.000 0.952 413 E CB -0.410 29.328 29.700 0.063 0.000 0.921 413 E HN 0.273 nan 8.360 nan 0.000 0.515 414 W N 3.784 125.036 121.300 -0.080 0.000 3.256 414 W HA 0.523 5.183 4.660 -0.001 0.000 0.324 414 W C -1.117 175.391 176.519 -0.019 0.000 1.196 414 W CA -0.863 56.454 57.345 -0.047 0.000 1.206 414 W CB 0.436 29.806 29.460 -0.150 0.000 1.385 414 W HN 0.386 nan 8.180 nan 0.000 0.522 415 E N 1.697 121.911 120.200 0.023 0.000 2.264 415 E HA 0.500 4.850 4.350 -0.001 0.000 0.260 415 E C -1.342 175.343 176.600 0.142 0.000 0.961 415 E CA -1.105 55.246 56.400 -0.082 0.000 0.834 415 E CB 2.534 32.219 29.700 -0.025 0.000 1.230 415 E HN 0.254 nan 8.360 nan 0.000 0.412 416 F N 1.232 121.156 119.950 -0.044 0.000 2.370 416 F HA 0.434 4.961 4.527 -0.001 0.000 0.324 416 F C -0.539 175.311 175.800 0.082 0.000 1.116 416 F CA -0.545 57.502 58.000 0.078 0.000 1.123 416 F CB 1.163 40.182 39.000 0.032 0.000 1.238 416 F HN 0.096 nan 8.300 nan 0.000 0.536 417 V N 6.250 125.573 119.914 -0.985 0.000 2.697 417 V HA 0.306 4.425 4.120 -0.001 0.000 0.300 417 V C -1.623 173.883 176.094 -0.980 0.000 1.115 417 V CA -0.762 61.123 62.300 -0.691 0.000 0.912 417 V CB 1.548 33.219 31.823 -0.254 0.000 1.024 417 V HN 0.870 nan 8.190 nan 0.000 0.431 418 N N 3.999 122.327 118.700 -0.621 0.000 2.419 418 N HA 0.525 5.264 4.740 -0.001 0.000 0.264 418 N C -0.902 174.524 175.510 -0.140 0.000 1.031 418 N CA 0.390 53.249 53.050 -0.319 0.000 0.951 418 N CB 1.545 40.005 38.487 -0.045 0.000 1.101 418 N HN 0.901 nan 8.380 nan 0.000 0.488 419 T N 4.146 118.646 114.554 -0.090 0.000 4.096 419 T HA 0.312 4.662 4.350 -0.001 0.000 0.336 419 T C -3.078 171.612 174.700 -0.016 0.000 0.820 419 T CA -0.915 61.161 62.100 -0.039 0.000 0.986 419 T CB 0.799 69.645 68.868 -0.036 0.000 1.077 419 T HN 0.231 nan 8.240 nan 0.000 0.466 420 P HA 0.334 nan 4.420 nan 0.000 0.272 420 P C -2.338 174.954 177.300 -0.013 0.000 1.223 420 P CA -0.923 62.179 63.100 0.004 0.000 0.784 420 P CB 0.133 31.840 31.700 0.012 0.000 0.923 421 P HA 0.171 nan 4.420 nan 0.000 0.274 421 P C -0.988 176.313 177.300 0.002 0.000 1.231 421 P CA 0.086 63.181 63.100 -0.009 0.000 0.790 421 P CB 0.558 32.243 31.700 -0.024 0.000 0.951 422 L N 1.769 123.009 121.223 0.027 0.000 2.344 422 L HA 0.374 4.714 4.340 -0.001 0.000 0.272 422 L C 0.400 177.306 176.870 0.059 0.000 1.035 422 L CA -1.026 53.850 54.840 0.060 0.000 0.807 422 L CB 1.627 43.735 42.059 0.082 0.000 1.237 422 L HN 0.150 nan 8.230 nan 0.000 0.442 423 V N 2.915 122.894 119.914 0.109 0.000 2.546 423 V HA 0.494 4.614 4.120 -0.001 0.000 0.284 423 V C 0.085 176.191 176.094 0.021 0.000 1.050 423 V CA -0.446 61.928 62.300 0.122 0.000 0.981 423 V CB 1.316 33.258 31.823 0.199 0.000 0.990 423 V HN 0.923 nan 8.190 nan 0.000 0.474 424 K N 3.975 124.331 120.400 -0.072 0.000 2.625 424 K HA 0.568 4.888 4.320 -0.001 0.000 0.284 424 K C -1.868 174.562 176.600 -0.284 0.000 0.984 424 K CA -1.072 55.089 56.287 -0.209 0.000 0.865 424 K CB 1.390 33.684 32.500 -0.344 0.000 1.468 424 K HN 0.343 nan 8.250 nan 0.000 0.407 425 L N 1.649 122.725 121.223 -0.246 0.000 2.331 425 L HA 0.264 4.604 4.340 -0.001 0.000 0.278 425 L C 0.035 176.763 176.870 -0.237 0.000 1.106 425 L CA -0.559 54.164 54.840 -0.195 0.000 0.824 425 L CB 0.235 42.187 42.059 -0.178 0.000 1.142 425 L HN 0.658 nan 8.230 nan 0.000 0.443 426 W N 3.344 124.563 121.300 -0.135 0.000 3.180 426 W HA 0.117 4.777 4.660 -0.001 0.000 0.254 426 W C -0.032 176.576 176.519 0.147 0.000 1.318 426 W CA -0.214 57.143 57.345 0.020 0.000 1.608 426 W CB -0.447 29.076 29.460 0.104 0.000 1.124 426 W HN 0.503 nan 8.180 nan 0.000 0.694 427 Y N -3.223 117.171 120.300 0.156 0.000 2.851 427 Y HA 0.458 5.007 4.550 -0.001 0.000 0.359 427 Y C -1.377 174.572 175.900 0.082 0.000 1.231 427 Y CA -2.191 55.972 58.100 0.105 0.000 1.106 427 Y CB 0.340 38.868 38.460 0.114 0.000 1.409 427 Y HN -0.116 nan 8.280 nan 0.000 0.454 428 Q N 2.544 122.501 119.800 0.262 0.000 2.334 428 Q HA 0.471 4.811 4.340 -0.001 0.000 0.249 428 Q C -1.296 174.834 176.000 0.217 0.000 0.909 428 Q CA -0.745 55.145 55.803 0.145 0.000 0.823 428 Q CB 2.624 31.401 28.738 0.066 0.000 1.353 428 Q HN 0.641 nan 8.270 nan 0.000 0.433 429 L N 1.121 122.487 121.223 0.238 0.000 2.492 429 L HA 0.112 4.451 4.340 -0.001 0.000 0.280 429 L C 0.735 177.687 176.870 0.137 0.000 1.240 429 L CA 0.154 55.099 54.840 0.176 0.000 0.831 429 L CB 0.101 42.237 42.059 0.129 0.000 1.100 429 L HN 0.469 nan 8.230 nan 0.000 0.505 430 E N 1.155 121.455 120.200 0.167 0.000 2.313 430 E HA 0.135 4.485 4.350 -0.001 0.000 0.272 430 E C 0.422 177.167 176.600 0.242 0.000 1.038 430 E CA -0.290 56.236 56.400 0.211 0.000 0.863 430 E CB 1.462 31.324 29.700 0.270 0.000 1.060 430 E HN 0.407 nan 8.360 nan 0.000 0.402 431 K N 0.830 121.344 120.400 0.189 0.000 2.116 431 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 431 K C 0.323 177.108 176.600 0.308 0.000 1.052 431 K CA 0.871 57.264 56.287 0.177 0.000 0.952 431 K CB 0.263 32.822 32.500 0.098 0.000 0.729 431 K HN 0.269 nan 8.250 nan 0.000 0.446 432 E N 0.292 120.641 120.200 0.249 0.000 2.227 432 E HA 0.222 4.572 4.350 -0.001 0.000 0.268 432 E C -2.676 173.792 176.600 -0.220 0.000 0.907 432 E CA -2.789 53.678 56.400 0.112 0.000 0.786 432 E CB 1.393 31.109 29.700 0.027 0.000 1.191 432 E HN -0.121 nan 8.360 nan 0.000 0.411 433 P HA 0.023 nan 4.420 nan 0.000 0.265 433 P C -0.242 176.830 177.300 -0.379 0.000 1.193 433 P CA -0.061 62.431 63.100 -1.013 0.000 0.765 433 P CB 0.413 31.630 31.700 -0.806 0.000 0.823 434 I N 3.328 123.744 120.570 -0.256 0.000 2.533 434 I HA 0.033 4.203 4.170 -0.001 0.000 0.284 434 I C 0.824 176.898 176.117 -0.072 0.000 1.109 434 I CA -0.413 60.830 61.300 -0.095 0.000 1.412 434 I CB 0.180 38.166 38.000 -0.023 0.000 1.396 434 I HN 0.089 nan 8.210 nan 0.000 0.543 435 V N 4.930 124.815 119.914 -0.048 0.000 2.583 435 V HA 0.441 4.561 4.120 -0.001 0.000 0.287 435 V C 1.109 177.195 176.094 -0.013 0.000 1.051 435 V CA -0.196 62.085 62.300 -0.032 0.000 1.010 435 V CB 0.674 32.482 31.823 -0.025 0.000 0.988 435 V HN 1.105 nan 8.190 nan 0.000 0.478 436 G N 3.197 111.992 108.800 -0.007 0.000 2.351 436 G HA2 0.188 4.148 3.960 -0.001 0.000 0.297 436 G HA3 0.188 4.148 3.960 -0.001 0.000 0.297 436 G C -0.036 174.872 174.900 0.013 0.000 1.054 436 G CA 0.227 45.328 45.100 0.002 0.000 1.123 436 G HN 1.812 nan 8.290 nan 0.000 0.512 437 A N -0.099 122.733 122.820 0.021 0.000 2.488 437 A HA 0.762 5.081 4.320 -0.001 0.000 0.295 437 A C -0.093 177.532 177.584 0.067 0.000 1.045 437 A CA 0.055 52.120 52.037 0.048 0.000 0.703 437 A CB 1.120 20.150 19.000 0.050 0.000 1.271 437 A HN 0.878 nan 8.150 nan 0.000 0.400 438 E N 1.399 121.652 120.200 0.089 0.000 2.480 438 E HA 0.217 4.567 4.350 -0.001 0.000 0.258 438 E C -0.431 176.257 176.600 0.147 0.000 0.984 438 E CA 0.512 56.948 56.400 0.059 0.000 0.930 438 E CB 0.384 30.105 29.700 0.036 0.000 0.936 438 E HN 0.509 nan 8.360 nan 0.000 0.466 439 T N 5.565 120.169 114.554 0.082 0.000 2.744 439 T HA 0.277 4.627 4.350 -0.001 0.000 0.291 439 T C -0.746 174.079 174.700 0.208 0.000 0.957 439 T CA -0.327 61.896 62.100 0.206 0.000 1.002 439 T CB 0.038 69.041 68.868 0.225 0.000 0.919 439 T HN 0.230 nan 8.240 nan 0.000 0.468 440 F N 2.608 122.643 119.950 0.141 0.000 2.410 440 F HA 0.390 4.917 4.527 -0.001 0.000 0.349 440 F C -0.107 175.815 175.800 0.204 0.000 1.117 440 F CA -1.178 56.927 58.000 0.174 0.000 1.104 440 F CB 0.756 39.761 39.000 0.007 0.000 1.122 440 F HN 0.498 nan 8.300 nan 0.000 0.483 441 Y N 3.440 123.861 120.300 0.201 0.000 2.717 441 Y HA 0.432 4.982 4.550 -0.001 0.000 0.329 441 Y C 0.160 176.158 175.900 0.163 0.000 1.017 441 Y CA -1.224 56.954 58.100 0.130 0.000 1.275 441 Y CB 0.582 39.077 38.460 0.057 0.000 1.109 441 Y HN 0.383 nan 8.280 nan 0.000 0.511 442 V N -0.376 119.676 119.914 0.231 0.000 2.973 442 V HA 0.866 4.986 4.120 -0.001 0.000 0.314 442 V C -0.448 175.719 176.094 0.122 0.000 1.066 442 V CA -0.359 62.065 62.300 0.207 0.000 1.021 442 V CB 2.064 33.988 31.823 0.167 0.000 1.076 442 V HN 0.568 nan 8.190 nan 0.000 0.462 443 D N -0.442 120.027 120.400 0.114 0.000 2.913 443 D HA 0.669 5.308 4.640 -0.001 0.000 0.293 443 D C -0.478 175.866 176.300 0.074 0.000 1.238 443 D CA 0.585 54.628 54.000 0.071 0.000 0.738 443 D CB 1.291 42.111 40.800 0.034 0.000 1.254 443 D HN 1.251 nan 8.370 nan 0.000 0.429 444 G N -0.927 107.910 108.800 0.062 0.000 2.548 444 G HA2 0.936 4.895 3.960 -0.001 0.000 0.301 444 G HA3 0.936 4.895 3.960 -0.001 0.000 0.301 444 G C -1.654 173.283 174.900 0.061 0.000 1.349 444 G CA 0.074 45.212 45.100 0.064 0.000 0.792 444 G HN 1.121 nan 8.290 nan 0.000 0.481 445 A N -1.775 121.083 122.820 0.062 0.000 2.567 445 A HA 1.034 5.354 4.320 -0.001 0.000 0.291 445 A C -0.753 176.867 177.584 0.059 0.000 1.048 445 A CA 0.422 52.499 52.037 0.066 0.000 0.661 445 A CB 0.878 19.916 19.000 0.063 0.000 1.288 445 A HN 2.603 nan 8.150 nan 0.000 0.424 446 A N 0.332 123.187 122.820 0.059 0.000 2.594 446 A HA 0.794 5.113 4.320 -0.001 0.000 0.291 446 A C -0.847 176.764 177.584 0.045 0.000 1.105 446 A CA -0.256 51.810 52.037 0.049 0.000 0.694 446 A CB 1.166 20.196 19.000 0.050 0.000 1.291 446 A HN 1.081 nan 8.150 nan 0.000 0.410 447 N N 0.176 118.898 118.700 0.036 0.000 2.589 447 N HA 0.198 4.937 4.740 -0.001 0.000 0.232 447 N C 0.818 176.345 175.510 0.028 0.000 1.015 447 N CA -0.558 52.510 53.050 0.031 0.000 0.931 447 N CB 0.603 39.105 38.487 0.026 0.000 1.150 447 N HN 0.638 nan 8.380 nan 0.000 0.512 448 R N 2.773 123.290 120.500 0.028 0.000 2.371 448 R HA -0.139 4.200 4.340 -0.001 0.000 0.226 448 R C 0.497 176.809 176.300 0.019 0.000 1.132 448 R CA 1.407 57.521 56.100 0.023 0.000 1.027 448 R CB -0.323 29.989 30.300 0.021 0.000 0.848 448 R HN 0.622 nan 8.270 nan 0.000 0.479 449 E N -0.069 120.142 120.200 0.018 0.000 2.447 449 E HA 0.005 4.354 4.350 -0.001 0.000 0.195 449 E C 0.643 177.252 176.600 0.015 0.000 1.028 449 E CA 1.116 57.525 56.400 0.015 0.000 0.876 449 E CB 0.601 30.309 29.700 0.013 0.000 0.885 449 E HN 0.682 nan 8.360 nan 0.000 0.500 450 T N -2.945 111.619 114.554 0.017 0.000 3.009 450 T HA 0.164 4.513 4.350 -0.001 0.000 0.267 450 T C 0.874 175.585 174.700 0.019 0.000 0.942 450 T CA -0.404 61.706 62.100 0.017 0.000 0.883 450 T CB 0.501 69.379 68.868 0.017 0.000 1.192 450 T HN -0.182 nan 8.240 nan 0.000 0.524 451 K N 0.306 120.719 120.400 0.022 0.000 3.553 451 K HA -0.095 4.225 4.320 -0.001 0.000 0.303 451 K C 0.028 176.644 176.600 0.027 0.000 1.327 451 K CA 0.446 56.748 56.287 0.024 0.000 0.983 451 K CB -2.316 30.197 32.500 0.022 0.000 1.275 451 K HN 0.530 nan 8.250 nan 0.000 0.453 452 L N 0.557 121.795 121.223 0.026 0.000 2.395 452 L HA 0.538 4.878 4.340 -0.001 0.000 0.269 452 L C 1.002 177.891 176.870 0.031 0.000 1.133 452 L CA 0.338 55.194 54.840 0.027 0.000 0.812 452 L CB 1.382 43.454 42.059 0.023 0.000 1.125 452 L HN 0.283 nan 8.230 nan 0.000 0.452 453 G N 1.810 110.631 108.800 0.034 0.000 2.632 453 G HA2 0.462 4.422 3.960 -0.001 0.000 0.292 453 G HA3 0.462 4.422 3.960 -0.001 0.000 0.292 453 G C -1.849 173.075 174.900 0.040 0.000 1.465 453 G CA -0.667 44.456 45.100 0.039 0.000 0.824 453 G HN 0.429 nan 8.290 nan 0.000 0.509 454 K N -0.418 120.007 120.400 0.041 0.000 2.375 454 K HA 0.800 5.120 4.320 -0.001 0.000 0.249 454 K C -0.709 175.921 176.600 0.049 0.000 0.942 454 K CA -0.772 55.538 56.287 0.039 0.000 0.806 454 K CB 2.735 35.251 32.500 0.026 0.000 1.227 454 K HN 0.805 nan 8.250 nan 0.000 0.430 455 A N 1.095 123.948 122.820 0.056 0.000 2.422 455 A HA 0.877 5.196 4.320 -0.001 0.000 0.302 455 A C -0.780 176.851 177.584 0.078 0.000 1.041 455 A CA -0.595 51.488 52.037 0.077 0.000 0.708 455 A CB 1.881 20.940 19.000 0.098 0.000 1.257 455 A HN 0.763 nan 8.150 nan 0.000 0.414 456 G N -0.019 108.839 108.800 0.096 0.000 2.677 456 G HA2 0.675 4.634 3.960 -0.001 0.000 0.291 456 G HA3 0.675 4.634 3.960 -0.001 0.000 0.291 456 G C -1.207 173.800 174.900 0.178 0.000 1.435 456 G CA -0.235 44.900 45.100 0.057 0.000 0.826 456 G HN 1.476 nan 8.290 nan 0.000 0.491 457 Y N -2.013 118.348 120.300 0.102 0.000 2.693 457 Y HA 0.867 5.417 4.550 -0.001 0.000 0.331 457 Y C -0.766 175.184 175.900 0.082 0.000 1.092 457 Y CA -1.802 56.384 58.100 0.144 0.000 1.131 457 Y CB 2.034 40.663 38.460 0.281 0.000 1.318 457 Y HN 0.877 nan 8.280 nan 0.000 0.510 458 V N 1.087 121.146 119.914 0.242 0.000 2.924 458 V HA 0.596 4.716 4.120 -0.001 0.000 0.300 458 V C -0.900 175.215 176.094 0.036 0.000 1.227 458 V CA 0.113 62.448 62.300 0.059 0.000 0.954 458 V CB 1.995 33.784 31.823 -0.058 0.000 1.055 458 V HN 1.285 nan 8.190 nan 0.000 0.429 459 T N 2.370 116.869 114.554 -0.091 0.000 2.945 459 T HA 0.360 4.709 4.350 -0.001 0.000 0.286 459 T C 1.218 175.808 174.700 -0.183 0.000 1.025 459 T CA -0.067 61.900 62.100 -0.221 0.000 1.039 459 T CB 1.391 69.980 68.868 -0.464 0.000 1.068 459 T HN 0.911 nan 8.240 nan 0.000 0.497 460 N N 1.735 120.343 118.700 -0.153 0.000 2.205 460 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 460 N C 1.322 176.768 175.510 -0.107 0.000 1.015 460 N CA 1.074 54.047 53.050 -0.129 0.000 0.862 460 N CB -0.223 38.224 38.487 -0.066 0.000 0.986 460 N HN 0.662 nan 8.380 nan 0.000 0.429 461 K N -0.304 120.029 120.400 -0.112 0.000 2.217 461 K HA 0.012 4.331 4.320 -0.001 0.000 0.202 461 K C 1.027 177.579 176.600 -0.079 0.000 1.051 461 K CA 1.069 57.306 56.287 -0.084 0.000 0.952 461 K CB 0.040 32.491 32.500 -0.082 0.000 0.736 461 K HN 0.540 nan 8.250 nan 0.000 0.453 462 G N 0.452 109.194 108.800 -0.097 0.000 2.551 462 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.186 462 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.186 462 G C -0.253 174.603 174.900 -0.073 0.000 1.002 462 G CA -0.649 44.403 45.100 -0.080 0.000 0.723 462 G HN 0.109 nan 8.290 nan 0.000 0.481 463 R N 1.022 121.480 120.500 -0.070 0.000 2.585 463 R HA 0.418 4.758 4.340 -0.001 0.000 0.275 463 R C 0.155 176.442 176.300 -0.021 0.000 1.018 463 R CA 0.882 56.983 56.100 0.002 0.000 1.072 463 R CB 0.392 30.716 30.300 0.040 0.000 0.953 463 R HN 0.479 nan 8.270 nan 0.000 0.419 464 Q N 2.458 122.190 119.800 -0.113 0.000 2.320 464 Q HA 0.384 4.724 4.340 -0.001 0.000 0.272 464 Q C -1.869 173.855 176.000 -0.461 0.000 1.023 464 Q CA -0.887 54.717 55.803 -0.331 0.000 0.855 464 Q CB 1.850 30.476 28.738 -0.187 0.000 1.367 464 Q HN 0.540 nan 8.270 nan 0.000 0.406 465 K N 1.555 121.530 120.400 -0.707 0.000 2.568 465 K HA 0.691 5.010 4.320 -0.001 0.000 0.273 465 K C -2.098 174.317 176.600 -0.309 0.000 0.951 465 K CA -0.616 55.393 56.287 -0.463 0.000 0.854 465 K CB 2.312 34.550 32.500 -0.438 0.000 1.424 465 K HN 0.474 nan 8.250 nan 0.000 0.427 466 V N 0.051 119.882 119.914 -0.139 0.000 2.777 466 V HA 0.778 4.898 4.120 -0.001 0.000 0.306 466 V C -1.720 174.363 176.094 -0.018 0.000 1.112 466 V CA -0.611 61.650 62.300 -0.065 0.000 0.917 466 V CB 1.779 33.570 31.823 -0.054 0.000 1.018 466 V HN 0.479 nan 8.190 nan 0.000 0.426 467 V N 6.262 126.186 119.914 0.016 0.000 2.604 467 V HA 0.659 4.779 4.120 -0.001 0.000 0.305 467 V C -2.234 173.880 176.094 0.033 0.000 1.043 467 V CA -1.547 60.772 62.300 0.032 0.000 0.888 467 V CB 2.204 34.061 31.823 0.058 0.000 0.995 467 V HN 0.952 nan 8.190 nan 0.000 0.429 468 P HA 0.553 nan 4.420 nan 0.000 0.281 468 P C -1.385 175.937 177.300 0.037 0.000 1.249 468 P CA -0.388 62.729 63.100 0.028 0.000 0.810 468 P CB 1.759 33.472 31.700 0.022 0.000 1.008 469 L N 0.839 122.084 121.223 0.037 0.000 2.409 469 L HA 0.536 4.875 4.340 -0.001 0.000 0.262 469 L C 0.100 176.991 176.870 0.035 0.000 0.992 469 L CA -0.508 54.356 54.840 0.041 0.000 0.817 469 L CB 2.505 44.594 42.059 0.050 0.000 1.350 469 L HN 0.266 nan 8.230 nan 0.000 0.411 470 T N 0.615 115.189 114.554 0.034 0.000 2.856 470 T HA 0.340 4.690 4.350 -0.001 0.000 0.283 470 T C -0.365 174.353 174.700 0.030 0.000 1.008 470 T CA -0.513 61.605 62.100 0.029 0.000 0.997 470 T CB 1.059 69.942 68.868 0.025 0.000 0.992 470 T HN 0.626 nan 8.240 nan 0.000 0.454 471 N N 1.518 120.235 118.700 0.028 0.000 2.641 471 N HA -0.141 4.599 4.740 -0.001 0.000 0.267 471 N C -0.456 175.074 175.510 0.033 0.000 1.087 471 N CA 0.934 54.000 53.050 0.027 0.000 0.731 471 N CB -0.790 37.711 38.487 0.024 0.000 0.886 471 N HN 0.727 nan 8.380 nan 0.000 0.547 472 T N -1.396 113.180 114.554 0.037 0.000 2.812 472 T HA 0.782 5.131 4.350 -0.001 0.000 0.294 472 T C -0.586 174.142 174.700 0.047 0.000 1.159 472 T CA 0.122 62.249 62.100 0.045 0.000 1.008 472 T CB 1.752 70.651 68.868 0.052 0.000 1.289 472 T HN 0.353 nan 8.240 nan 0.000 0.514 473 T N 0.011 114.599 114.554 0.057 0.000 2.906 473 T HA 0.427 4.777 4.350 -0.001 0.000 0.295 473 T C 1.015 175.759 174.700 0.073 0.000 1.075 473 T CA -0.842 61.291 62.100 0.055 0.000 1.005 473 T CB 1.508 70.403 68.868 0.045 0.000 1.136 473 T HN 0.524 nan 8.240 nan 0.000 0.498 474 N N 0.287 119.029 118.700 0.069 0.000 2.242 474 N HA -0.223 4.517 4.740 -0.001 0.000 0.191 474 N C 1.446 177.029 175.510 0.122 0.000 1.005 474 N CA 1.850 54.952 53.050 0.088 0.000 0.877 474 N CB -0.054 38.482 38.487 0.081 0.000 0.983 474 N HN 0.642 nan 8.380 nan 0.000 0.439 475 Q N 0.417 120.294 119.800 0.128 0.000 2.036 475 Q HA 0.086 4.426 4.340 -0.001 0.000 0.195 475 Q C 2.083 178.255 176.000 0.286 0.000 0.971 475 Q CA 0.906 56.852 55.803 0.239 0.000 0.826 475 Q CB -0.078 28.722 28.738 0.103 0.000 0.896 475 Q HN 0.192 nan 8.270 nan 0.000 0.449 476 K N 0.049 120.575 120.400 0.210 0.000 2.059 476 K HA -0.187 4.133 4.320 -0.001 0.000 0.212 476 K C 2.205 178.877 176.600 0.119 0.000 1.050 476 K CA 1.799 58.183 56.287 0.162 0.000 0.927 476 K CB -0.438 32.128 32.500 0.110 0.000 0.714 476 K HN 0.223 nan 8.250 nan 0.000 0.447 477 T N 1.080 115.700 114.554 0.110 0.000 2.565 477 T HA -0.248 4.102 4.350 -0.001 0.000 0.265 477 T C 1.648 176.407 174.700 0.099 0.000 1.082 477 T CA 1.918 64.076 62.100 0.096 0.000 1.173 477 T CB -0.398 68.524 68.868 0.089 0.000 0.864 477 T HN 0.358 nan 8.240 nan 0.000 0.425 478 E N 0.219 120.486 120.200 0.112 0.000 2.136 478 E HA -0.202 4.148 4.350 -0.001 0.000 0.208 478 E C 2.179 178.817 176.600 0.063 0.000 1.035 478 E CA 1.408 57.868 56.400 0.100 0.000 0.838 478 E CB -0.344 29.437 29.700 0.135 0.000 0.748 478 E HN 0.401 nan 8.360 nan 0.000 0.459 479 L N -0.038 121.209 121.223 0.040 0.000 1.976 479 L HA -0.261 4.079 4.340 -0.001 0.000 0.209 479 L C 2.728 179.622 176.870 0.039 0.000 1.071 479 L CA 1.438 56.268 54.840 -0.017 0.000 0.746 479 L CB -0.419 41.603 42.059 -0.062 0.000 0.890 479 L HN 0.185 nan 8.230 nan 0.000 0.432 480 Q N 0.063 119.904 119.800 0.067 0.000 2.156 480 Q HA -0.294 4.045 4.340 -0.001 0.000 0.211 480 Q C 2.045 178.147 176.000 0.170 0.000 0.995 480 Q CA 2.546 58.425 55.803 0.127 0.000 0.877 480 Q CB -0.368 28.438 28.738 0.113 0.000 0.920 480 Q HN 0.504 nan 8.270 nan 0.000 0.416 481 A N 0.045 122.943 122.820 0.129 0.000 1.865 481 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 481 A C 2.151 179.805 177.584 0.117 0.000 1.191 481 A CA 1.714 53.835 52.037 0.141 0.000 0.623 481 A CB -0.870 18.206 19.000 0.128 0.000 0.826 481 A HN 0.509 nan 8.150 nan 0.000 0.444 482 I N -1.678 118.939 120.570 0.077 0.000 2.423 482 I HA -0.267 3.902 4.170 -0.001 0.000 0.254 482 I C 2.441 178.575 176.117 0.029 0.000 1.151 482 I CA 1.484 62.798 61.300 0.023 0.000 1.421 482 I CB -0.386 37.611 38.000 -0.005 0.000 1.079 482 I HN 0.541 nan 8.210 nan 0.000 0.431 483 Y N 1.918 122.177 120.300 -0.069 0.000 2.114 483 Y HA -0.227 4.322 4.550 -0.001 0.000 0.284 483 Y C 2.269 178.111 175.900 -0.096 0.000 1.143 483 Y CA 1.472 59.523 58.100 -0.081 0.000 1.135 483 Y CB -0.613 37.819 38.460 -0.046 0.000 0.980 483 Y HN 0.004 nan 8.280 nan 0.000 0.499 484 L N -0.087 121.072 121.223 -0.107 0.000 1.971 484 L HA -0.276 4.064 4.340 -0.001 0.000 0.215 484 L C 2.747 179.400 176.870 -0.361 0.000 1.072 484 L CA 1.610 56.337 54.840 -0.188 0.000 0.758 484 L CB -1.408 40.718 42.059 0.112 0.000 0.889 484 L HN 0.270 nan 8.230 nan 0.000 0.433 485 A N -0.383 122.196 122.820 -0.402 0.000 2.084 485 A HA -0.159 4.160 4.320 -0.001 0.000 0.221 485 A C 2.274 179.302 177.584 -0.926 0.000 1.161 485 A CA 1.502 53.032 52.037 -0.845 0.000 0.653 485 A CB -0.603 18.085 19.000 -0.521 0.000 0.802 485 A HN 0.422 nan 8.150 nan 0.000 0.457 486 L N -1.642 119.271 121.223 -0.517 0.000 2.202 486 L HA -0.133 4.207 4.340 -0.001 0.000 0.205 486 L C 2.815 179.469 176.870 -0.359 0.000 1.083 486 L CA 0.909 55.509 54.840 -0.400 0.000 0.790 486 L CB -0.393 41.539 42.059 -0.212 0.000 0.942 486 L HN 0.492 nan 8.230 nan 0.000 0.452 487 Q N 0.009 119.578 119.800 -0.385 0.000 1.990 487 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 487 Q C 0.591 176.447 176.000 -0.239 0.000 0.980 487 Q CA 1.239 56.855 55.803 -0.313 0.000 0.832 487 Q CB -0.060 28.441 28.738 -0.395 0.000 0.897 487 Q HN 0.376 nan 8.270 nan 0.000 0.427 488 D N 1.113 121.355 120.400 -0.264 0.000 2.490 488 D HA 0.006 4.646 4.640 -0.001 0.000 0.255 488 D C -0.145 176.102 176.300 -0.089 0.000 1.248 488 D CA 0.237 54.161 54.000 -0.126 0.000 0.887 488 D CB -0.248 40.520 40.800 -0.053 0.000 0.978 488 D HN 0.125 nan 8.370 nan 0.000 0.491 489 S N -2.067 113.513 115.700 -0.200 0.000 2.709 489 S HA 0.801 5.271 4.470 -0.001 0.000 0.302 489 S C 0.543 175.112 174.600 -0.052 0.000 1.127 489 S CA -0.883 57.236 58.200 -0.135 0.000 0.905 489 S CB 2.150 65.086 63.200 -0.440 0.000 1.151 489 S HN 0.077 nan 8.310 nan 0.000 0.510 490 G N -0.317 108.485 108.800 0.003 0.000 2.574 490 G HA2 0.477 4.436 3.960 -0.001 0.000 0.248 490 G HA3 0.477 4.436 3.960 -0.001 0.000 0.248 490 G C 0.145 175.038 174.900 -0.013 0.000 1.422 490 G CA -0.804 44.299 45.100 0.005 0.000 1.051 490 G HN 0.523 nan 8.290 nan 0.000 0.560 491 L N -0.134 121.090 121.223 0.002 0.000 2.395 491 L HA 0.231 4.571 4.340 -0.001 0.000 0.218 491 L C 1.105 177.980 176.870 0.009 0.000 1.130 491 L CA 1.030 55.871 54.840 0.002 0.000 0.826 491 L CB -0.341 41.725 42.059 0.011 0.000 0.941 491 L HN 0.403 nan 8.230 nan 0.000 0.451 492 E N -1.004 119.207 120.200 0.018 0.000 2.222 492 E HA 0.680 5.030 4.350 -0.001 0.000 0.267 492 E C -1.242 175.382 176.600 0.041 0.000 0.884 492 E CA -0.477 55.941 56.400 0.031 0.000 0.764 492 E CB 2.820 32.541 29.700 0.035 0.000 1.169 492 E HN -0.226 nan 8.360 nan 0.000 0.413 493 V N 1.884 121.826 119.914 0.047 0.000 3.147 493 V HA 0.410 4.529 4.120 -0.001 0.000 0.306 493 V C -1.116 175.048 176.094 0.117 0.000 1.209 493 V CA -1.144 61.197 62.300 0.069 0.000 1.023 493 V CB 2.456 34.244 31.823 -0.058 0.000 1.059 493 V HN 0.582 nan 8.190 nan 0.000 0.435 494 N N 1.919 120.726 118.700 0.179 0.000 2.576 494 N HA 0.651 5.391 4.740 -0.001 0.000 0.269 494 N C -1.185 174.455 175.510 0.216 0.000 1.058 494 N CA -0.189 52.982 53.050 0.202 0.000 0.860 494 N CB 1.268 39.833 38.487 0.131 0.000 1.249 494 N HN 0.638 nan 8.380 nan 0.000 0.525 495 I N 0.958 121.622 120.570 0.156 0.000 2.460 495 I HA 0.588 4.758 4.170 -0.001 0.000 0.298 495 I C 0.037 176.163 176.117 0.016 0.000 0.989 495 I CA -1.367 59.987 61.300 0.089 0.000 1.173 495 I CB 1.716 39.724 38.000 0.012 0.000 1.338 495 I HN 0.094 nan 8.210 nan 0.000 0.456 496 V N 1.631 121.494 119.914 -0.084 0.000 2.709 496 V HA 0.816 4.936 4.120 -0.001 0.000 0.308 496 V C -0.717 175.300 176.094 -0.127 0.000 1.062 496 V CA -0.101 62.096 62.300 -0.172 0.000 0.901 496 V CB 1.792 33.355 31.823 -0.435 0.000 1.003 496 V HN 0.864 nan 8.190 nan 0.000 0.425 497 T N 1.804 116.304 114.554 -0.089 0.000 2.883 497 T HA 0.536 4.885 4.350 -0.001 0.000 0.301 497 T C -0.227 174.378 174.700 -0.158 0.000 1.158 497 T CA 0.333 62.398 62.100 -0.059 0.000 1.007 497 T CB 2.000 70.886 68.868 0.030 0.000 1.186 497 T HN 1.080 nan 8.240 nan 0.000 0.499 498 D N 0.867 121.176 120.400 -0.152 0.000 2.340 498 D HA 0.186 4.826 4.640 -0.001 0.000 0.217 498 D C 0.549 176.925 176.300 0.127 0.000 1.081 498 D CA -0.148 53.686 54.000 -0.277 0.000 0.842 498 D CB 0.221 40.894 40.800 -0.212 0.000 0.934 498 D HN 0.242 nan 8.370 nan 0.000 0.511 499 S N 0.413 116.237 115.700 0.207 0.000 2.681 499 S HA 0.072 4.542 4.470 -0.001 0.000 0.313 499 S C 1.072 175.877 174.600 0.341 0.000 1.137 499 S CA -0.521 57.843 58.200 0.274 0.000 1.045 499 S CB 0.616 63.913 63.200 0.162 0.000 1.208 499 S HN 0.225 nan 8.310 nan 0.000 0.523 500 Q N 3.368 123.399 119.800 0.384 0.000 2.096 500 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 500 Q C 1.388 177.459 176.000 0.118 0.000 0.982 500 Q CA 1.897 57.767 55.803 0.112 0.000 0.850 500 Q CB -0.237 28.518 28.738 0.027 0.000 0.901 500 Q HN 0.971 nan 8.270 nan 0.000 0.422 501 Y N 0.376 120.711 120.300 0.059 0.000 2.049 501 Y HA -0.289 4.261 4.550 -0.001 0.000 0.277 501 Y C 1.988 177.919 175.900 0.052 0.000 1.143 501 Y CA 1.684 59.815 58.100 0.050 0.000 1.115 501 Y CB -1.089 37.411 38.460 0.066 0.000 0.975 501 Y HN 0.143 nan 8.280 nan 0.000 0.487 502 A N 0.748 123.397 122.820 -0.285 0.000 1.859 502 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 502 A C 2.315 179.795 177.584 -0.173 0.000 1.198 502 A CA 2.123 53.928 52.037 -0.386 0.000 0.629 502 A CB -1.586 17.304 19.000 -0.183 0.000 0.830 502 A HN 0.609 nan 8.150 nan 0.000 0.446 503 L N 0.265 121.462 121.223 -0.043 0.000 2.089 503 L HA -0.149 4.191 4.340 -0.001 0.000 0.213 503 L C 2.301 179.149 176.870 -0.037 0.000 1.079 503 L CA 2.430 57.259 54.840 -0.018 0.000 0.758 503 L CB -1.079 40.993 42.059 0.022 0.000 0.891 503 L HN 0.359 nan 8.230 nan 0.000 0.433 504 G N 0.148 108.925 108.800 -0.038 0.000 2.552 504 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 504 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 504 G C 1.498 176.459 174.900 0.102 0.000 1.240 504 G CA 1.249 46.352 45.100 0.004 0.000 0.796 504 G HN 0.410 nan 8.290 nan 0.000 0.568 505 I N 1.650 122.248 120.570 0.048 0.000 2.053 505 I HA -0.228 3.942 4.170 -0.001 0.000 0.236 505 I C 2.888 179.056 176.117 0.085 0.000 1.038 505 I CA 1.394 62.721 61.300 0.045 0.000 1.304 505 I CB -1.357 36.516 38.000 -0.212 0.000 1.023 505 I HN 0.113 nan 8.210 nan 0.000 0.395 506 I N 0.974 121.551 120.570 0.012 0.000 2.103 506 I HA -0.367 3.803 4.170 -0.001 0.000 0.241 506 I C 2.669 178.908 176.117 0.203 0.000 1.036 506 I CA 1.934 63.281 61.300 0.077 0.000 1.300 506 I CB -1.779 36.231 38.000 0.018 0.000 1.010 506 I HN 0.469 nan 8.210 nan 0.000 0.406 507 Q N 0.313 120.241 119.800 0.213 0.000 2.297 507 Q HA -0.124 4.216 4.340 -0.001 0.000 0.208 507 Q C 2.128 178.397 176.000 0.448 0.000 0.981 507 Q CA 1.531 57.524 55.803 0.317 0.000 0.876 507 Q CB -0.252 28.662 28.738 0.293 0.000 0.921 507 Q HN 0.644 nan 8.270 nan 0.000 0.446 508 A N 0.484 123.584 122.820 0.467 0.000 2.235 508 A HA -0.099 4.221 4.320 -0.001 0.000 0.208 508 A C 0.347 178.048 177.584 0.194 0.000 1.172 508 A CA 0.157 52.396 52.037 0.336 0.000 0.786 508 A CB -0.074 19.165 19.000 0.398 0.000 0.804 508 A HN 0.417 nan 8.150 nan 0.000 0.479 509 Q N -1.177 118.744 119.800 0.200 0.000 2.452 509 Q HA -0.132 4.208 4.340 -0.001 0.000 0.318 509 Q C -2.288 173.744 176.000 0.053 0.000 1.386 509 Q CA 0.446 56.281 55.803 0.053 0.000 0.872 509 Q CB -1.730 26.904 28.738 -0.173 0.000 1.151 509 Q HN 0.627 nan 8.270 nan 0.000 0.417 510 P HA -0.014 nan 4.420 nan 0.000 0.271 510 P C -0.130 177.238 177.300 0.115 0.000 1.218 510 P CA 0.458 63.625 63.100 0.113 0.000 0.780 510 P CB 0.884 32.661 31.700 0.129 0.000 0.901 511 D N 0.774 121.193 120.400 0.032 0.000 2.500 511 D HA 0.100 4.740 4.640 -0.001 0.000 0.217 511 D C -0.181 176.046 176.300 -0.122 0.000 1.159 511 D CA 0.060 54.017 54.000 -0.072 0.000 0.828 511 D CB 0.189 40.867 40.800 -0.204 0.000 1.039 511 D HN 0.398 nan 8.370 nan 0.000 0.512 512 K N -1.055 119.325 120.400 -0.033 0.000 2.542 512 K HA 0.678 4.997 4.320 -0.001 0.000 0.259 512 K C -1.201 175.434 176.600 0.058 0.000 0.932 512 K CA -0.916 55.358 56.287 -0.022 0.000 0.820 512 K CB 2.348 34.831 32.500 -0.028 0.000 1.345 512 K HN -0.054 nan 8.250 nan 0.000 0.432 513 S N 0.409 116.145 115.700 0.061 0.000 2.656 513 S HA 0.254 4.723 4.470 -0.001 0.000 0.273 513 S C -0.844 173.803 174.600 0.079 0.000 1.168 513 S CA -0.669 57.621 58.200 0.150 0.000 0.817 513 S CB 1.733 65.086 63.200 0.255 0.000 1.146 513 S HN 0.727 nan 8.310 nan 0.000 0.475 514 E N 0.805 121.058 120.200 0.088 0.000 2.465 514 E HA 0.209 4.558 4.350 -0.001 0.000 0.195 514 E C -0.525 176.105 176.600 0.051 0.000 1.028 514 E CA -0.080 56.345 56.400 0.041 0.000 0.899 514 E CB 0.961 30.671 29.700 0.016 0.000 1.032 514 E HN 0.286 nan 8.360 nan 0.000 0.468 515 S N 0.880 116.628 115.700 0.080 0.000 2.474 515 S HA 0.102 4.571 4.470 -0.001 0.000 0.321 515 S C 0.772 175.368 174.600 -0.007 0.000 1.080 515 S CA -0.530 57.703 58.200 0.056 0.000 1.106 515 S CB 1.414 64.679 63.200 0.108 0.000 0.984 515 S HN 0.133 nan 8.310 nan 0.000 0.464 516 E N 4.572 124.757 120.200 -0.025 0.000 2.048 516 E HA -0.205 4.144 4.350 -0.001 0.000 0.202 516 E C 1.680 178.206 176.600 -0.124 0.000 1.021 516 E CA 2.159 58.523 56.400 -0.061 0.000 0.825 516 E CB -0.445 29.226 29.700 -0.048 0.000 0.756 516 E HN 0.793 nan 8.360 nan 0.000 0.454 517 L N -0.264 120.878 121.223 -0.135 0.000 1.990 517 L HA -0.212 4.127 4.340 -0.001 0.000 0.213 517 L C 2.320 179.028 176.870 -0.270 0.000 1.072 517 L CA 1.758 56.452 54.840 -0.243 0.000 0.755 517 L CB -0.269 41.696 42.059 -0.157 0.000 0.889 517 L HN 0.178 nan 8.230 nan 0.000 0.432 518 V N -0.142 119.673 119.914 -0.166 0.000 2.759 518 V HA -0.225 3.895 4.120 -0.001 0.000 0.256 518 V C 2.138 178.138 176.094 -0.156 0.000 1.080 518 V CA 1.491 63.685 62.300 -0.176 0.000 1.101 518 V CB -0.932 30.783 31.823 -0.180 0.000 0.698 518 V HN 0.492 nan 8.190 nan 0.000 0.477 519 N N 0.319 118.941 118.700 -0.131 0.000 2.171 519 N HA -0.132 4.607 4.740 -0.001 0.000 0.184 519 N C 1.994 177.421 175.510 -0.138 0.000 1.021 519 N CA 1.316 54.300 53.050 -0.111 0.000 0.854 519 N CB -0.211 38.224 38.487 -0.086 0.000 0.994 519 N HN 0.585 nan 8.380 nan 0.000 0.426 520 Q N 0.430 120.107 119.800 -0.204 0.000 2.050 520 Q HA -0.027 4.313 4.340 -0.001 0.000 0.202 520 Q C 2.168 178.071 176.000 -0.161 0.000 0.980 520 Q CA 0.950 56.623 55.803 -0.217 0.000 0.840 520 Q CB -0.082 28.381 28.738 -0.457 0.000 0.898 520 Q HN 0.393 nan 8.270 nan 0.000 0.424 521 I N 0.858 121.280 120.570 -0.248 0.000 2.208 521 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 521 I C 2.178 178.231 176.117 -0.107 0.000 1.097 521 I CA 0.907 62.145 61.300 -0.104 0.000 1.363 521 I CB -0.453 37.466 38.000 -0.135 0.000 1.051 521 I HN 0.256 nan 8.210 nan 0.000 0.413 522 I N 0.745 121.240 120.570 -0.126 0.000 2.099 522 I HA -0.324 3.846 4.170 -0.001 0.000 0.239 522 I C 2.587 178.637 176.117 -0.112 0.000 1.066 522 I CA 1.825 63.051 61.300 -0.124 0.000 1.324 522 I CB -1.495 36.463 38.000 -0.070 0.000 1.037 522 I HN 0.415 nan 8.210 nan 0.000 0.401 523 E N 1.115 121.268 120.200 -0.079 0.000 2.108 523 E HA -0.363 3.986 4.350 -0.001 0.000 0.203 523 E C 2.219 178.801 176.600 -0.030 0.000 1.022 523 E CA 2.312 58.682 56.400 -0.049 0.000 0.823 523 E CB -0.146 29.532 29.700 -0.037 0.000 0.744 523 E HN 0.409 nan 8.360 nan 0.000 0.456 524 Q N 0.335 120.125 119.800 -0.017 0.000 2.167 524 Q HA -0.060 4.280 4.340 -0.001 0.000 0.202 524 Q C 2.184 178.135 176.000 -0.083 0.000 0.970 524 Q CA 1.248 57.039 55.803 -0.019 0.000 0.855 524 Q CB -0.130 28.629 28.738 0.036 0.000 0.911 524 Q HN 0.455 nan 8.270 nan 0.000 0.438 525 L N -0.350 120.777 121.223 -0.159 0.000 2.141 525 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 525 L C 1.731 178.477 176.870 -0.207 0.000 1.094 525 L CA 0.387 55.051 54.840 -0.293 0.000 0.763 525 L CB -0.342 41.340 42.059 -0.628 0.000 0.908 525 L HN 0.315 nan 8.230 nan 0.000 0.437 526 I N -0.144 120.377 120.570 -0.080 0.000 2.546 526 I HA -0.210 3.960 4.170 -0.001 0.000 0.255 526 I C 2.217 178.375 176.117 0.068 0.000 1.163 526 I CA 1.354 62.705 61.300 0.086 0.000 1.457 526 I CB -0.879 37.217 38.000 0.160 0.000 1.092 526 I HN 0.276 nan 8.210 nan 0.000 0.434 527 K N 0.592 121.003 120.400 0.018 0.000 2.288 527 K HA -0.040 4.279 4.320 -0.001 0.000 0.201 527 K C 0.739 177.343 176.600 0.007 0.000 1.048 527 K CA 0.439 56.736 56.287 0.017 0.000 0.956 527 K CB 0.186 32.686 32.500 -0.000 0.000 0.746 527 K HN 0.182 nan 8.250 nan 0.000 0.461 528 K N 0.827 121.220 120.400 -0.011 0.000 2.102 528 K HA 0.029 4.348 4.320 -0.001 0.000 0.244 528 K C 0.774 177.388 176.600 0.023 0.000 1.021 528 K CA 0.182 56.463 56.287 -0.009 0.000 0.913 528 K CB 0.998 33.475 32.500 -0.038 0.000 1.062 528 K HN 0.045 nan 8.250 nan 0.000 0.485 529 E N 0.342 120.558 120.200 0.026 0.000 2.465 529 E HA 0.045 4.394 4.350 -0.001 0.000 0.209 529 E C -0.721 175.911 176.600 0.052 0.000 0.951 529 E CA 0.293 56.718 56.400 0.042 0.000 0.997 529 E CB 0.561 30.281 29.700 0.033 0.000 1.025 529 E HN 0.331 nan 8.360 nan 0.000 0.500 530 K N 1.031 121.461 120.400 0.049 0.000 2.690 530 K HA 0.295 4.615 4.320 -0.001 0.000 0.264 530 K C -1.543 175.101 176.600 0.072 0.000 1.040 530 K CA -0.443 55.885 56.287 0.068 0.000 0.946 530 K CB 2.439 34.975 32.500 0.059 0.000 1.268 530 K HN -0.132 nan 8.250 nan 0.000 0.473 531 V N 1.945 121.915 119.914 0.093 0.000 2.815 531 V HA 0.535 4.654 4.120 -0.001 0.000 0.314 531 V C -1.062 175.139 176.094 0.179 0.000 1.064 531 V CA -0.983 61.370 62.300 0.089 0.000 0.952 531 V CB 1.690 33.528 31.823 0.024 0.000 1.020 531 V HN 0.754 nan 8.190 nan 0.000 0.439 532 Y N 3.264 123.576 120.300 0.019 0.000 2.274 532 Y HA 0.634 5.183 4.550 -0.001 0.000 0.323 532 Y C -1.664 174.249 175.900 0.021 0.000 1.171 532 Y CA -0.727 57.392 58.100 0.031 0.000 1.163 532 Y CB 1.096 39.575 38.460 0.032 0.000 1.183 532 Y HN 0.543 nan 8.280 nan 0.000 0.424 533 L N 5.868 126.929 121.223 -0.271 0.000 2.292 533 L HA 0.853 5.193 4.340 -0.001 0.000 0.284 533 L C 0.109 176.783 176.870 -0.327 0.000 1.065 533 L CA -0.202 54.527 54.840 -0.185 0.000 0.806 533 L CB 1.400 43.402 42.059 -0.095 0.000 1.175 533 L HN 0.702 nan 8.230 nan 0.000 0.431 534 A N 2.356 125.112 122.820 -0.108 0.000 2.354 534 A HA 0.744 5.063 4.320 -0.001 0.000 0.321 534 A C -1.784 175.845 177.584 0.074 0.000 1.125 534 A CA -0.521 51.506 52.037 -0.017 0.000 0.799 534 A CB 0.965 20.041 19.000 0.127 0.000 1.293 534 A HN 0.727 nan 8.150 nan 0.000 0.452 535 W N 1.482 122.740 121.300 -0.070 0.000 2.689 535 W HA 0.598 5.257 4.660 -0.001 0.000 0.340 535 W C -0.855 175.644 176.519 -0.032 0.000 1.060 535 W CA -0.355 56.958 57.345 -0.054 0.000 1.218 535 W CB 1.899 31.325 29.460 -0.056 0.000 1.410 535 W HN 0.938 nan 8.180 nan 0.000 0.528 536 V N 2.945 122.255 119.914 -1.007 0.000 3.049 536 V HA 0.693 4.813 4.120 -0.001 0.000 0.309 536 V C -2.797 172.400 176.094 -1.494 0.000 1.148 536 V CA -3.005 58.717 62.300 -0.964 0.000 0.990 536 V CB 1.492 33.057 31.823 -0.430 0.000 1.039 536 V HN 0.486 nan 8.190 nan 0.000 0.430 537 P HA 0.299 nan 4.420 nan 0.000 0.268 537 P C 0.463 177.556 177.300 -0.345 0.000 1.208 537 P CA 0.821 63.579 63.100 -0.569 0.000 0.777 537 P CB 1.019 32.608 31.700 -0.185 0.000 0.875 538 A N 2.580 125.320 122.820 -0.134 0.000 1.859 538 A HA -0.062 4.257 4.320 -0.001 0.000 0.212 538 A C 0.932 178.467 177.584 -0.081 0.000 1.238 538 A CA 1.283 53.280 52.037 -0.067 0.000 0.613 538 A CB -1.217 17.866 19.000 0.139 0.000 0.904 538 A HN 0.620 nan 8.150 nan 0.000 0.457 539 H N -0.619 118.437 119.070 -0.024 0.000 2.577 539 H HA 0.426 4.982 4.556 -0.001 0.000 0.306 539 H C 0.062 175.381 175.328 -0.015 0.000 1.109 539 H CA -0.094 55.947 56.048 -0.011 0.000 1.063 539 H CB 0.079 29.845 29.762 0.006 0.000 1.535 539 H HN 0.273 nan 8.280 nan 0.000 0.532 540 K N -0.961 119.453 120.400 0.023 0.000 2.526 540 K HA 0.413 4.733 4.320 -0.001 0.000 0.256 540 K C 1.586 178.181 176.600 -0.009 0.000 1.035 540 K CA -0.145 56.148 56.287 0.009 0.000 1.011 540 K CB 0.449 32.936 32.500 -0.022 0.000 1.343 540 K HN 0.203 nan 8.250 nan 0.000 0.510 541 G N 0.471 109.267 108.800 -0.007 0.000 2.985 541 G HA2 0.097 4.057 3.960 -0.001 0.000 0.209 541 G HA3 0.097 4.057 3.960 -0.001 0.000 0.209 541 G C -0.013 174.880 174.900 -0.012 0.000 1.165 541 G CA -0.211 44.885 45.100 -0.008 0.000 0.776 541 G HN 0.335 nan 8.290 nan 0.000 0.541 542 I N 1.827 122.385 120.570 -0.020 0.000 3.153 542 I HA -0.114 4.055 4.170 -0.001 0.000 0.330 542 I C 1.960 178.085 176.117 0.014 0.000 1.198 542 I CA 0.369 61.666 61.300 -0.004 0.000 1.475 542 I CB -0.655 37.330 38.000 -0.024 0.000 1.295 542 I HN 0.125 nan 8.210 nan 0.000 0.540 543 G N 5.535 114.351 108.800 0.027 0.000 2.587 543 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 543 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 543 G C 1.422 176.296 174.900 -0.044 0.000 1.240 543 G CA 0.956 46.054 45.100 -0.004 0.000 0.794 543 G HN 0.818 nan 8.290 nan 0.000 0.580 544 G N 0.692 109.468 108.800 -0.041 0.000 2.404 544 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.214 544 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.214 544 G C 1.682 176.631 174.900 0.083 0.000 1.189 544 G CA 1.185 46.119 45.100 -0.276 0.000 0.789 544 G HN 0.523 nan 8.290 nan 0.000 0.533 545 N N 0.947 119.830 118.700 0.305 0.000 2.069 545 N HA -0.213 4.527 4.740 -0.001 0.000 0.196 545 N C 1.990 177.515 175.510 0.025 0.000 1.024 545 N CA 2.163 55.297 53.050 0.141 0.000 0.869 545 N CB -0.395 38.109 38.487 0.029 0.000 1.035 545 N HN 0.548 nan 8.380 nan 0.000 0.434 546 E N -0.355 119.844 120.200 -0.003 0.000 2.048 546 E HA -0.348 4.002 4.350 -0.001 0.000 0.202 546 E C 1.935 178.514 176.600 -0.035 0.000 1.021 546 E CA 1.783 58.164 56.400 -0.032 0.000 0.825 546 E CB -0.273 29.409 29.700 -0.030 0.000 0.756 546 E HN 0.386 nan 8.360 nan 0.000 0.454 547 Q N 0.012 119.788 119.800 -0.040 0.000 2.014 547 Q HA -0.182 4.158 4.340 -0.001 0.000 0.207 547 Q C 2.317 178.297 176.000 -0.034 0.000 0.993 547 Q CA 2.300 58.074 55.803 -0.048 0.000 0.850 547 Q CB -0.493 28.199 28.738 -0.077 0.000 0.916 547 Q HN 0.358 nan 8.270 nan 0.000 0.417 548 V N 0.653 120.560 119.914 -0.011 0.000 2.282 548 V HA -0.314 3.806 4.120 -0.001 0.000 0.249 548 V C 1.863 177.952 176.094 -0.009 0.000 1.057 548 V CA 2.067 64.370 62.300 0.005 0.000 1.032 548 V CB -0.959 30.901 31.823 0.063 0.000 0.645 548 V HN 0.354 nan 8.190 nan 0.000 0.447 549 D N 0.584 120.970 120.400 -0.024 0.000 2.182 549 D HA -0.273 4.367 4.640 -0.001 0.000 0.193 549 D C 2.214 178.496 176.300 -0.031 0.000 0.999 549 D CA 2.166 56.136 54.000 -0.049 0.000 0.850 549 D CB -0.371 40.368 40.800 -0.101 0.000 0.994 549 D HN 0.417 nan 8.370 nan 0.000 0.450 550 K N -0.443 119.938 120.400 -0.030 0.000 2.189 550 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 550 K C 2.272 178.862 176.600 -0.016 0.000 1.046 550 K CA 1.127 57.403 56.287 -0.019 0.000 0.928 550 K CB -0.253 32.234 32.500 -0.021 0.000 0.720 550 K HN 0.227 nan 8.250 nan 0.000 0.458 551 L N 0.097 121.307 121.223 -0.022 0.000 1.993 551 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 551 L C 2.366 179.229 176.870 -0.013 0.000 1.074 551 L CA 1.202 56.028 54.840 -0.023 0.000 0.746 551 L CB -0.512 41.525 42.059 -0.037 0.000 0.896 551 L HN 0.145 nan 8.230 nan 0.000 0.435 552 V N -2.935 116.976 119.914 -0.006 0.000 2.688 552 V HA -0.132 3.988 4.120 -0.001 0.000 0.256 552 V C 1.100 177.203 176.094 0.015 0.000 1.084 552 V CA 1.324 63.629 62.300 0.008 0.000 1.103 552 V CB -1.201 30.634 31.823 0.019 0.000 0.688 552 V HN 0.497 nan 8.190 nan 0.000 0.480 553 S N 0.601 116.309 115.700 0.012 0.000 2.457 553 S HA 0.839 5.308 4.470 -0.001 0.000 0.216 553 S C 0.205 174.814 174.600 0.015 0.000 1.392 553 S CA -0.129 58.084 58.200 0.022 0.000 1.102 553 S CB 0.679 63.899 63.200 0.034 0.000 1.114 553 S HN 0.960 nan 8.310 nan 0.000 0.484 554 A N 0.000 122.827 122.820 0.012 0.000 2.254 554 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 554 A CA 0.000 52.041 52.037 0.007 0.000 0.836 554 A CB 0.000 19.003 19.000 0.006 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486