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 3gye_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLQVNLLNN TFANPFMNAA GVMCTTTEEL VAMTESASGS LVSKSCTPAL DATA SEQUENCE REGNPTPRYQ ALPLGSINSM GLPNNGFDFY LAYAAEQHDY GKKPLFLSMS DATA SEQUENCE GLSMRENVEM CKRLAAVATE KGVILELNLX XXXXXXXXXX XXDFDAMRQC DATA SEQUENCE LTAVSEVYPH SFGVKMPPYF DFAHFDAAAE ILNEFPKVQF ITCINSIGNG DATA SEQUENCE LVIDAETESV VIKPKQGFGG LGGRYVLPTA LANINAFYRR CPGKLIFGCG DATA SEQUENCE GVYTGEDAFL HVLAGASMVQ VGTALQEEGP SIFERLTSEL LGVMAKKRYQ DATA SEQUENCE TLDEFRGKVR TL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.354 55.300 0.089 0.000 0.988 1 M CB 0.000 32.658 32.600 0.097 0.000 1.302 2 S N 1.192 116.948 115.700 0.095 0.000 2.566 2 S HA 0.637 5.106 4.470 -0.002 0.000 0.273 2 S C -0.595 174.056 174.600 0.083 0.000 1.157 2 S CA -0.693 57.555 58.200 0.080 0.000 0.938 2 S CB 1.354 64.592 63.200 0.063 0.000 1.087 2 S HN 0.819 nan 8.310 nan 0.000 0.474 3 L N 3.128 124.399 121.223 0.080 0.000 2.611 3 L HA 0.312 4.651 4.340 -0.002 0.000 0.229 3 L C 1.308 178.194 176.870 0.027 0.000 1.137 3 L CA 0.012 54.888 54.840 0.060 0.000 0.901 3 L CB -0.168 41.946 42.059 0.093 0.000 1.098 3 L HN 0.697 nan 8.230 nan 0.000 0.456 4 Q N 1.391 121.215 119.800 0.041 0.000 2.349 4 Q HA 0.148 4.486 4.340 -0.002 0.000 0.287 4 Q C -1.019 174.996 176.000 0.026 0.000 1.044 4 Q CA 0.278 56.109 55.803 0.048 0.000 0.918 4 Q CB 1.019 29.788 28.738 0.050 0.000 1.242 4 Q HN 0.026 nan 8.270 nan 0.000 0.405 5 V N 4.639 124.594 119.914 0.068 0.000 2.531 5 V HA 0.381 4.500 4.120 -0.002 0.000 0.301 5 V C -0.743 175.462 176.094 0.185 0.000 1.034 5 V CA -1.013 61.316 62.300 0.048 0.000 0.865 5 V CB 2.021 33.791 31.823 -0.089 0.000 0.995 5 V HN 0.803 nan 8.190 nan 0.000 0.424 6 N N 5.426 124.203 118.700 0.128 0.000 2.443 6 N HA 0.795 5.534 4.740 -0.002 0.000 0.269 6 N C -1.113 174.498 175.510 0.168 0.000 0.985 6 N CA -0.314 52.835 53.050 0.165 0.000 0.921 6 N CB 2.431 40.973 38.487 0.091 0.000 1.195 6 N HN 0.687 nan 8.380 nan 0.000 0.492 7 L N -1.561 119.824 121.223 0.270 0.000 2.710 7 L HA 0.521 4.859 4.340 -0.002 0.000 0.260 7 L C -0.019 177.040 176.870 0.314 0.000 0.993 7 L CA -0.965 54.021 54.840 0.243 0.000 0.877 7 L CB 1.045 43.218 42.059 0.190 0.000 1.461 7 L HN 0.403 nan 8.230 nan 0.000 0.413 8 L N 0.901 122.270 121.223 0.243 0.000 3.678 8 L HA -0.291 4.047 4.340 -0.002 0.000 0.425 8 L C 0.207 177.169 176.870 0.153 0.000 1.240 8 L CA 0.767 55.742 54.840 0.224 0.000 0.876 8 L CB -1.674 40.565 42.059 0.301 0.000 1.766 8 L HN 0.969 nan 8.230 nan 0.000 0.917 9 N N -0.937 117.832 118.700 0.114 0.000 2.741 9 N HA -0.189 4.550 4.740 -0.002 0.000 0.251 9 N C -0.022 175.499 175.510 0.018 0.000 1.112 9 N CA 1.587 54.671 53.050 0.057 0.000 0.750 9 N CB -1.031 37.478 38.487 0.038 0.000 1.119 9 N HN 0.777 nan 8.380 nan 0.000 0.561 10 N N -1.286 117.436 118.700 0.036 0.000 2.321 10 N HA 0.509 5.248 4.740 -0.002 0.000 0.290 10 N C -1.065 174.378 175.510 -0.111 0.000 1.212 10 N CA -0.407 52.570 53.050 -0.122 0.000 0.767 10 N CB 1.440 39.731 38.487 -0.327 0.000 1.494 10 N HN -0.125 nan 8.380 nan 0.000 0.479 11 T N 1.172 115.577 114.554 -0.248 0.000 2.797 11 T HA 0.522 4.871 4.350 -0.002 0.000 0.279 11 T C -1.132 173.380 174.700 -0.313 0.000 0.991 11 T CA -0.287 61.735 62.100 -0.130 0.000 0.979 11 T CB 0.166 68.997 68.868 -0.062 0.000 0.943 11 T HN 0.199 nan 8.240 nan 0.000 0.444 12 F N 0.909 120.856 119.950 -0.005 0.000 2.482 12 F HA 0.555 5.080 4.527 -0.002 0.000 0.331 12 F C 1.234 177.025 175.800 -0.014 0.000 1.115 12 F CA -1.221 56.771 58.000 -0.013 0.000 0.955 12 F CB 1.429 40.404 39.000 -0.042 0.000 1.136 12 F HN 0.685 nan 8.300 nan 0.000 0.452 13 A N 2.859 125.765 122.820 0.143 0.000 1.969 13 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 13 A C 0.371 178.017 177.584 0.104 0.000 1.169 13 A CA 1.771 53.866 52.037 0.097 0.000 0.635 13 A CB -0.809 18.235 19.000 0.073 0.000 0.810 13 A HN 0.902 nan 8.150 nan 0.000 0.445 14 N N -3.833 114.936 118.700 0.115 0.000 2.927 14 N HA 0.384 5.122 4.740 -0.002 0.000 0.248 14 N C -2.896 172.577 175.510 -0.062 0.000 1.443 14 N CA -1.239 51.847 53.050 0.060 0.000 0.870 14 N CB 0.921 39.509 38.487 0.168 0.000 1.444 14 N HN -0.206 nan 8.380 nan 0.000 0.519 15 P HA 0.122 nan 4.420 nan 0.000 0.241 15 P C -0.666 176.340 177.300 -0.491 0.000 1.191 15 P CA 0.455 63.264 63.100 -0.485 0.000 0.771 15 P CB -0.046 31.292 31.700 -0.603 0.000 0.929 16 F N 2.207 122.097 119.950 -0.099 0.000 2.399 16 F HA 0.370 4.896 4.527 -0.002 0.000 0.342 16 F C 1.308 176.986 175.800 -0.202 0.000 1.106 16 F CA -0.134 57.836 58.000 -0.050 0.000 1.196 16 F CB 0.378 39.484 39.000 0.176 0.000 1.163 16 F HN -0.133 nan 8.300 nan 0.000 0.547 17 M N 1.679 121.313 119.600 0.056 0.000 2.721 17 M HA 0.460 4.938 4.480 -0.002 0.000 0.271 17 M C -1.321 175.042 176.300 0.105 0.000 1.259 17 M CA -1.235 53.985 55.300 -0.133 0.000 0.835 17 M CB 2.128 34.644 32.600 -0.141 0.000 1.689 17 M HN 0.506 nan 8.290 nan 0.000 0.470 18 N N 1.194 119.945 118.700 0.084 0.000 2.482 18 N HA 0.443 5.181 4.740 -0.002 0.000 0.260 18 N C -0.634 174.932 175.510 0.093 0.000 1.236 18 N CA -0.210 52.963 53.050 0.206 0.000 0.938 18 N CB 1.035 39.617 38.487 0.159 0.000 1.128 18 N HN 0.831 nan 8.380 nan 0.000 0.448 19 A N 0.583 123.453 122.820 0.083 0.000 2.371 19 A HA 0.522 4.841 4.320 -0.002 0.000 0.257 19 A C 0.583 178.188 177.584 0.035 0.000 1.089 19 A CA -0.392 51.675 52.037 0.050 0.000 0.794 19 A CB -0.254 18.774 19.000 0.047 0.000 1.029 19 A HN 0.971 nan 8.150 nan 0.000 0.488 20 A N 0.933 123.769 122.820 0.027 0.000 2.540 20 A HA 0.468 4.787 4.320 -0.002 0.000 0.239 20 A C 1.647 179.230 177.584 -0.001 0.000 1.061 20 A CA 0.909 52.953 52.037 0.011 0.000 0.758 20 A CB -0.658 18.349 19.000 0.012 0.000 0.991 20 A HN 2.751 nan 8.150 nan 0.000 0.502 21 G N 0.583 109.370 108.800 -0.022 0.000 2.241 21 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.244 21 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.244 21 G C 0.205 175.088 174.900 -0.029 0.000 0.998 21 G CA 0.175 45.259 45.100 -0.027 0.000 0.621 21 G HN 1.565 nan 8.290 nan 0.000 0.519 22 V N 2.649 122.552 119.914 -0.017 0.000 2.350 22 V HA 0.589 4.707 4.120 -0.002 0.000 0.276 22 V C 1.200 177.288 176.094 -0.010 0.000 1.028 22 V CA 0.276 62.558 62.300 -0.031 0.000 0.860 22 V CB 1.085 32.895 31.823 -0.023 0.000 0.990 22 V HN 0.506 nan 8.190 nan 0.000 0.453 23 M N 3.659 123.242 119.600 -0.028 0.000 2.253 23 M HA -0.180 4.299 4.480 -0.002 0.000 0.195 23 M C 0.344 176.653 176.300 0.015 0.000 0.512 23 M CA 0.923 56.221 55.300 -0.004 0.000 0.442 23 M CB -1.626 30.983 32.600 0.016 0.000 1.189 23 M HN 0.992 nan 8.290 nan 0.000 0.923 24 C N -5.075 114.230 119.300 0.008 0.000 3.797 24 C HA 0.349 4.807 4.460 -0.002 0.000 0.321 24 C C 1.322 176.347 174.990 0.060 0.000 2.729 24 C CA -0.007 59.021 59.018 0.017 0.000 1.592 24 C CB -0.543 27.198 27.740 0.002 0.000 3.301 24 C HN 0.549 nan 8.230 nan 0.000 0.365 25 T N 2.012 116.608 114.554 0.071 0.000 3.021 25 T HA 0.148 4.496 4.350 -0.002 0.000 0.245 25 T C 1.128 175.913 174.700 0.143 0.000 1.028 25 T CA 1.923 64.106 62.100 0.138 0.000 1.139 25 T CB 0.155 69.046 68.868 0.039 0.000 0.884 25 T HN 0.840 nan 8.240 nan 0.000 0.457 26 T N -0.206 114.381 114.554 0.056 0.000 2.944 26 T HA 0.321 4.669 4.350 -0.002 0.000 0.284 26 T C 1.342 176.135 174.700 0.154 0.000 1.010 26 T CA -0.475 61.642 62.100 0.028 0.000 1.025 26 T CB 1.229 70.094 68.868 -0.005 0.000 1.079 26 T HN -0.063 nan 8.240 nan 0.000 0.516 27 T N 0.501 115.217 114.554 0.271 0.000 2.665 27 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 27 T C 1.692 176.438 174.700 0.076 0.000 1.035 27 T CA 2.019 64.229 62.100 0.183 0.000 1.151 27 T CB -0.518 68.473 68.868 0.205 0.000 0.862 27 T HN 0.879 nan 8.240 nan 0.000 0.438 28 E N 0.874 121.115 120.200 0.068 0.000 2.085 28 E HA -0.204 4.144 4.350 -0.002 0.000 0.194 28 E C 2.111 178.732 176.600 0.034 0.000 0.994 28 E CA 1.323 57.751 56.400 0.046 0.000 0.801 28 E CB -0.028 29.693 29.700 0.034 0.000 0.743 28 E HN 0.603 nan 8.360 nan 0.000 0.453 29 E N 0.247 120.463 120.200 0.026 0.000 2.047 29 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 29 E C 2.291 178.895 176.600 0.007 0.000 0.987 29 E CA 1.094 57.506 56.400 0.020 0.000 0.799 29 E CB -0.053 29.657 29.700 0.018 0.000 0.752 29 E HN 0.322 nan 8.360 nan 0.000 0.449 30 L N 0.517 121.712 121.223 -0.046 0.000 2.046 30 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 30 L C 2.496 179.370 176.870 0.007 0.000 1.077 30 L CA 0.758 55.514 54.840 -0.141 0.000 0.747 30 L CB -0.485 41.214 42.059 -0.601 0.000 0.896 30 L HN 0.053 nan 8.230 nan 0.000 0.432 31 V N 0.179 120.124 119.914 0.051 0.000 2.287 31 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 31 V C 2.778 178.917 176.094 0.075 0.000 1.053 31 V CA 1.921 64.284 62.300 0.107 0.000 1.027 31 V CB -0.910 30.969 31.823 0.092 0.000 0.646 31 V HN 0.500 nan 8.190 nan 0.000 0.447 32 A N -0.855 121.999 122.820 0.057 0.000 1.933 32 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 32 A C 2.223 179.848 177.584 0.068 0.000 1.175 32 A CA 1.998 54.069 52.037 0.056 0.000 0.628 32 A CB -0.456 18.574 19.000 0.050 0.000 0.814 32 A HN 0.407 nan 8.150 nan 0.000 0.444 33 M N -0.410 119.229 119.600 0.066 0.000 2.132 33 M HA -0.090 4.388 4.480 -0.002 0.000 0.263 33 M C 2.164 178.489 176.300 0.042 0.000 1.065 33 M CA 1.967 57.298 55.300 0.053 0.000 1.122 33 M CB -1.806 30.818 32.600 0.039 0.000 1.365 33 M HN 0.457 nan 8.290 nan 0.000 0.411 34 T N 0.284 114.892 114.554 0.090 0.000 2.788 34 T HA -0.107 4.241 4.350 -0.002 0.000 0.268 34 T C 1.615 176.339 174.700 0.040 0.000 1.044 34 T CA 1.048 63.209 62.100 0.100 0.000 1.139 34 T CB -0.077 68.877 68.868 0.143 0.000 0.867 34 T HN 0.270 nan 8.240 nan 0.000 0.454 35 E N 1.692 121.916 120.200 0.041 0.000 2.358 35 E HA 0.053 4.401 4.350 -0.002 0.000 0.195 35 E C 1.520 178.143 176.600 0.037 0.000 1.010 35 E CA 0.040 56.458 56.400 0.029 0.000 0.856 35 E CB -0.282 29.437 29.700 0.031 0.000 0.795 35 E HN 0.603 nan 8.360 nan 0.000 0.504 36 S N -0.115 115.613 115.700 0.047 0.000 2.617 36 S HA 0.311 4.780 4.470 -0.002 0.000 0.259 36 S C 1.258 175.887 174.600 0.048 0.000 1.301 36 S CA 0.026 58.271 58.200 0.074 0.000 0.984 36 S CB 1.457 64.738 63.200 0.135 0.000 0.954 36 S HN 0.057 nan 8.310 nan 0.000 0.572 37 A N 0.962 123.839 122.820 0.095 0.000 2.235 37 A HA 0.246 4.565 4.320 -0.002 0.000 0.208 37 A C 1.347 178.960 177.584 0.047 0.000 1.172 37 A CA 0.468 52.558 52.037 0.088 0.000 0.786 37 A CB -1.432 17.643 19.000 0.125 0.000 0.804 37 A HN 1.238 nan 8.150 nan 0.000 0.479 38 S N -1.022 114.593 115.700 -0.141 0.000 2.573 38 S HA 0.328 4.797 4.470 -0.002 0.000 0.277 38 S C 1.266 175.802 174.600 -0.108 0.000 1.346 38 S CA -0.003 57.965 58.200 -0.387 0.000 1.034 38 S CB 1.179 63.723 63.200 -1.093 0.000 0.879 38 S HN 0.534 nan 8.310 nan 0.000 0.528 39 G N 0.478 109.269 108.800 -0.014 0.000 2.511 39 G HA2 0.285 4.244 3.960 -0.002 0.000 0.217 39 G HA3 0.285 4.244 3.960 -0.002 0.000 0.217 39 G C 0.511 175.536 174.900 0.208 0.000 1.133 39 G CA 0.547 45.715 45.100 0.113 0.000 0.792 39 G HN 0.912 nan 8.290 nan 0.000 0.539 40 S N -1.723 114.041 115.700 0.107 0.000 2.757 40 S HA 0.714 5.183 4.470 -0.002 0.000 0.285 40 S C -1.770 172.863 174.600 0.054 0.000 1.196 40 S CA -0.434 57.890 58.200 0.207 0.000 0.856 40 S CB 0.788 64.295 63.200 0.512 0.000 1.212 40 S HN 0.782 nan 8.310 nan 0.000 0.516 41 L N -0.590 120.723 121.223 0.149 0.000 2.671 41 L HA 1.009 5.348 4.340 -0.002 0.000 0.259 41 L C -1.570 175.410 176.870 0.183 0.000 1.021 41 L CA -0.949 53.939 54.840 0.080 0.000 0.871 41 L CB 1.598 43.682 42.059 0.042 0.000 1.472 41 L HN 0.564 nan 8.230 nan 0.000 0.410 42 V N 1.035 121.020 119.914 0.119 0.000 2.760 42 V HA 0.674 4.793 4.120 -0.002 0.000 0.309 42 V C 0.035 176.167 176.094 0.063 0.000 1.077 42 V CA 0.322 62.714 62.300 0.154 0.000 0.910 42 V CB 2.409 34.309 31.823 0.127 0.000 1.008 42 V HN 1.154 nan 8.190 nan 0.000 0.424 43 S N 4.791 120.518 115.700 0.046 0.000 2.603 43 S HA 0.440 4.909 4.470 -0.002 0.000 0.268 43 S C -0.050 174.439 174.600 -0.184 0.000 1.317 43 S CA -0.441 57.721 58.200 -0.062 0.000 1.012 43 S CB 0.877 64.064 63.200 -0.022 0.000 0.926 43 S HN 1.014 nan 8.310 nan 0.000 0.539 44 K N 1.768 121.986 120.400 -0.303 0.000 2.511 44 K HA 0.060 4.379 4.320 -0.002 0.000 0.280 44 K C -0.228 176.146 176.600 -0.377 0.000 1.008 44 K CA 0.482 56.591 56.287 -0.296 0.000 1.050 44 K CB -0.308 32.051 32.500 -0.235 0.000 0.889 44 K HN 0.584 nan 8.250 nan 0.000 0.484 45 S N 3.656 119.251 115.700 -0.175 0.000 2.596 45 S HA -0.010 4.458 4.470 -0.002 0.000 0.298 45 S C 0.176 174.709 174.600 -0.112 0.000 1.255 45 S CA -0.137 57.995 58.200 -0.114 0.000 1.083 45 S CB -0.994 62.175 63.200 -0.053 0.000 0.837 45 S HN 0.720 nan 8.310 nan 0.000 0.499 46 C N 3.103 122.369 119.300 -0.057 0.000 2.399 46 C HA 0.934 5.392 4.460 -0.002 0.000 0.348 46 C C 0.528 175.576 174.990 0.096 0.000 1.183 46 C CA -0.925 58.133 59.018 0.067 0.000 2.023 46 C CB 0.598 28.487 27.740 0.249 0.000 2.361 46 C HN 0.802 nan 8.230 nan 0.000 0.521 47 T N -1.641 112.992 114.554 0.132 0.000 2.940 47 T HA 0.596 4.945 4.350 -0.002 0.000 0.288 47 T C -2.172 172.616 174.700 0.146 0.000 1.045 47 T CA -1.458 60.696 62.100 0.089 0.000 1.018 47 T CB 1.306 70.210 68.868 0.060 0.000 1.151 47 T HN 0.396 nan 8.240 nan 0.000 0.529 48 P HA 0.045 nan 4.420 nan 0.000 0.216 48 P C 0.192 177.593 177.300 0.168 0.000 1.150 48 P CA 1.276 64.452 63.100 0.126 0.000 0.843 48 P CB -0.039 31.688 31.700 0.046 0.000 0.787 49 A N -1.437 121.454 122.820 0.117 0.000 2.384 49 A HA 0.570 4.889 4.320 -0.002 0.000 0.312 49 A C -0.525 177.113 177.584 0.091 0.000 1.113 49 A CA -0.843 51.254 52.037 0.099 0.000 0.779 49 A CB 0.377 19.415 19.000 0.065 0.000 1.307 49 A HN 0.068 nan 8.150 nan 0.000 0.436 50 L N -0.692 120.572 121.223 0.068 0.000 2.529 50 L HA 0.448 4.787 4.340 -0.002 0.000 0.287 50 L C 0.093 176.984 176.870 0.034 0.000 1.241 50 L CA 0.778 55.642 54.840 0.041 0.000 0.857 50 L CB -0.309 41.749 42.059 -0.002 0.000 1.113 50 L HN 0.647 nan 8.230 nan 0.000 0.504 51 R N 1.576 122.094 120.500 0.029 0.000 2.574 51 R HA 0.210 4.549 4.340 -0.002 0.000 0.288 51 R C 0.444 176.750 176.300 0.010 0.000 1.004 51 R CA -0.584 55.529 56.100 0.022 0.000 0.895 51 R CB 1.754 32.071 30.300 0.028 0.000 1.191 51 R HN 0.916 nan 8.270 nan 0.000 0.444 52 E N 1.814 122.017 120.200 0.006 0.000 2.150 52 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 52 E C 0.619 177.222 176.600 0.005 0.000 0.985 52 E CA 1.090 57.491 56.400 0.001 0.000 0.814 52 E CB 0.162 29.864 29.700 0.002 0.000 0.752 52 E HN 0.874 nan 8.360 nan 0.000 0.466 53 G N 0.421 109.227 108.800 0.010 0.000 2.725 53 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.220 53 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.220 53 G C -0.587 174.322 174.900 0.015 0.000 1.357 53 G CA -0.226 44.882 45.100 0.013 0.000 0.866 53 G HN 0.274 nan 8.290 nan 0.000 0.548 54 N N 1.771 120.483 118.700 0.020 0.000 2.424 54 N HA 0.560 5.299 4.740 -0.002 0.000 0.257 54 N C -1.900 173.623 175.510 0.023 0.000 1.250 54 N CA -0.765 52.298 53.050 0.022 0.000 0.946 54 N CB 0.373 38.877 38.487 0.028 0.000 1.175 54 N HN 0.516 nan 8.380 nan 0.000 0.477 55 P HA 0.068 nan 4.420 nan 0.000 0.272 55 P C -0.289 177.027 177.300 0.027 0.000 1.223 55 P CA -0.134 62.978 63.100 0.021 0.000 0.784 55 P CB 0.198 31.909 31.700 0.018 0.000 0.923 56 T N -1.365 113.204 114.554 0.026 0.000 2.934 56 T HA 0.508 4.857 4.350 -0.002 0.000 0.283 56 T C -2.253 172.463 174.700 0.028 0.000 1.005 56 T CA -2.085 60.034 62.100 0.032 0.000 1.041 56 T CB 0.093 68.980 68.868 0.032 0.000 1.042 56 T HN 0.281 nan 8.240 nan 0.000 0.505 57 P HA 0.262 nan 4.420 nan 0.000 0.271 57 P C 0.024 177.353 177.300 0.049 0.000 1.216 57 P CA -0.518 62.607 63.100 0.042 0.000 0.771 57 P CB 0.799 32.519 31.700 0.032 0.000 0.864 58 R N 1.543 122.089 120.500 0.076 0.000 2.531 58 R HA 0.235 4.573 4.340 -0.002 0.000 0.316 58 R C -0.624 175.763 176.300 0.145 0.000 0.955 58 R CA -0.410 55.741 56.100 0.085 0.000 1.120 58 R CB 0.287 30.632 30.300 0.075 0.000 1.361 58 R HN 0.421 nan 8.270 nan 0.000 0.534 59 Y N 1.259 121.567 120.300 0.014 0.000 2.492 59 Y HA 0.455 5.004 4.550 -0.002 0.000 0.346 59 Y C -1.615 174.296 175.900 0.018 0.000 0.997 59 Y CA -0.973 57.138 58.100 0.017 0.000 1.025 59 Y CB 2.437 40.907 38.460 0.017 0.000 1.263 59 Y HN 0.047 nan 8.280 nan 0.000 0.454 60 Q N 4.406 123.805 119.800 -0.668 0.000 2.263 60 Q HA 0.751 5.090 4.340 -0.002 0.000 0.266 60 Q C -1.653 173.939 176.000 -0.680 0.000 1.002 60 Q CA -0.533 54.984 55.803 -0.476 0.000 0.790 60 Q CB 1.957 30.572 28.738 -0.205 0.000 1.272 60 Q HN 0.909 nan 8.270 nan 0.000 0.435 61 A N 4.327 126.913 122.820 -0.390 0.000 2.407 61 A HA 0.672 4.991 4.320 -0.002 0.000 0.248 61 A C -0.885 176.661 177.584 -0.063 0.000 1.082 61 A CA -0.016 51.939 52.037 -0.136 0.000 0.785 61 A CB 0.216 19.268 19.000 0.086 0.000 1.020 61 A HN 0.742 nan 8.150 nan 0.000 0.489 62 L N 1.913 123.134 121.223 -0.004 0.000 2.376 62 L HA 0.409 4.747 4.340 -0.002 0.000 0.258 62 L C -1.752 175.123 176.870 0.007 0.000 1.013 62 L CA -1.872 52.981 54.840 0.021 0.000 0.822 62 L CB 2.049 44.162 42.059 0.091 0.000 1.388 62 L HN 0.431 nan 8.230 nan 0.000 0.413 63 P HA -0.108 nan 4.420 nan 0.000 0.216 63 P C 1.084 178.293 177.300 -0.152 0.000 1.150 63 P CA 1.374 64.431 63.100 -0.071 0.000 0.843 63 P CB 0.263 31.923 31.700 -0.067 0.000 0.787 64 L N -3.051 118.032 121.223 -0.234 0.000 2.700 64 L HA 0.410 4.749 4.340 -0.002 0.000 0.234 64 L C 1.253 177.886 176.870 -0.394 0.000 1.156 64 L CA 0.072 54.613 54.840 -0.499 0.000 0.946 64 L CB 0.046 41.504 42.059 -1.001 0.000 1.216 64 L HN 0.142 nan 8.230 nan 0.000 0.493 65 G N -0.151 108.634 108.800 -0.024 0.000 2.374 65 G HA2 0.093 4.051 3.960 -0.002 0.000 0.067 65 G HA3 0.093 4.051 3.960 -0.002 0.000 0.067 65 G C -1.010 174.005 174.900 0.192 0.000 1.023 65 G CA 0.251 45.477 45.100 0.210 0.000 1.131 65 G HN 0.185 nan 8.290 nan 0.000 0.436 66 S N -1.115 114.700 115.700 0.192 0.000 2.565 66 S HA 0.762 5.231 4.470 -0.002 0.000 0.269 66 S C -1.365 173.213 174.600 -0.035 0.000 1.153 66 S CA -0.179 58.010 58.200 -0.019 0.000 0.835 66 S CB 1.972 65.156 63.200 -0.027 0.000 1.122 66 S HN 1.728 nan 8.310 nan 0.000 0.462 67 I N 1.884 122.340 120.570 -0.191 0.000 2.582 67 I HA 0.719 4.888 4.170 -0.002 0.000 0.292 67 I C -1.841 174.200 176.117 -0.128 0.000 1.066 67 I CA -0.604 60.623 61.300 -0.122 0.000 1.053 67 I CB 1.916 39.842 38.000 -0.122 0.000 1.241 67 I HN 1.102 nan 8.210 nan 0.000 0.421 68 N N 3.235 121.936 118.700 0.002 0.000 2.396 68 N HA 0.451 5.190 4.740 -0.002 0.000 0.275 68 N C -1.734 173.819 175.510 0.071 0.000 1.218 68 N CA -0.668 52.432 53.050 0.083 0.000 0.812 68 N CB 2.216 40.847 38.487 0.240 0.000 1.592 68 N HN 0.260 nan 8.380 nan 0.000 0.480 69 S N 1.637 117.383 115.700 0.076 0.000 2.317 69 S HA 0.234 4.703 4.470 -0.002 0.000 0.144 69 S C 0.474 175.111 174.600 0.062 0.000 1.660 69 S CA -0.655 57.583 58.200 0.063 0.000 1.273 69 S CB -0.236 62.998 63.200 0.057 0.000 1.330 69 S HN 0.598 nan 8.310 nan 0.000 0.395 70 M N 1.507 121.147 119.600 0.067 0.000 2.117 70 M HA 0.113 4.592 4.480 -0.002 0.000 0.262 70 M C 1.818 178.139 176.300 0.035 0.000 1.065 70 M CA 1.750 57.082 55.300 0.054 0.000 1.114 70 M CB -1.664 30.964 32.600 0.046 0.000 1.361 70 M HN 0.955 nan 8.290 nan 0.000 0.408 71 G N 0.755 109.572 108.800 0.030 0.000 2.204 71 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 71 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 71 G C 0.316 175.225 174.900 0.016 0.000 1.062 71 G CA 0.142 45.254 45.100 0.021 0.000 0.798 71 G HN 0.520 nan 8.290 nan 0.000 0.496 72 L N -1.850 119.382 121.223 0.014 0.000 3.660 72 L HA -0.125 4.214 4.340 -0.002 0.000 0.440 72 L C -1.442 175.437 176.870 0.015 0.000 1.262 72 L CA 0.588 55.434 54.840 0.010 0.000 0.837 72 L CB -0.960 41.104 42.059 0.009 0.000 1.689 72 L HN 0.406 nan 8.230 nan 0.000 0.890 73 P HA 0.185 nan 4.420 nan 0.000 0.276 73 P C -0.704 176.608 177.300 0.020 0.000 1.253 73 P CA 0.258 63.365 63.100 0.012 0.000 0.766 73 P CB 0.934 32.636 31.700 0.004 0.000 0.845 74 N N 1.371 120.096 118.700 0.041 0.000 2.823 74 N HA 0.221 4.960 4.740 -0.002 0.000 0.251 74 N C 0.066 175.631 175.510 0.091 0.000 1.392 74 N CA -0.867 52.247 53.050 0.108 0.000 0.864 74 N CB 0.245 38.816 38.487 0.141 0.000 1.481 74 N HN -0.148 nan 8.380 nan 0.000 0.508 75 N N -0.361 118.391 118.700 0.088 0.000 2.461 75 N HA 0.216 4.955 4.740 -0.002 0.000 0.188 75 N C 0.191 175.678 175.510 -0.038 0.000 1.134 75 N CA 1.254 54.162 53.050 -0.237 0.000 0.878 75 N CB -0.272 37.567 38.487 -1.080 0.000 0.972 75 N HN 0.901 nan 8.380 nan 0.000 0.456 76 G N 0.241 109.177 108.800 0.226 0.000 2.692 76 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.686 76 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.686 76 G C 0.321 175.455 174.900 0.390 0.000 1.243 76 G CA -0.318 44.937 45.100 0.259 0.000 0.782 76 G HN 0.097 nan 8.290 nan 0.000 0.625 77 F N 1.084 121.177 119.950 0.237 0.000 2.091 77 F HA -0.090 4.436 4.527 -0.002 0.000 0.299 77 F C 2.275 178.198 175.800 0.204 0.000 1.103 77 F CA 2.719 60.866 58.000 0.245 0.000 1.228 77 F CB -0.101 38.984 39.000 0.142 0.000 0.984 77 F HN 0.511 nan 8.300 nan 0.000 0.477 78 D N 0.025 120.418 120.400 -0.012 0.000 2.133 78 D HA -0.276 4.362 4.640 -0.002 0.000 0.195 78 D C 2.117 178.324 176.300 -0.154 0.000 0.997 78 D CA 1.797 55.711 54.000 -0.144 0.000 0.840 78 D CB -0.952 39.853 40.800 0.009 0.000 0.947 78 D HN 0.429 nan 8.370 nan 0.000 0.452 79 F N 0.377 120.189 119.950 -0.231 0.000 2.075 79 F HA -0.277 4.249 4.527 -0.002 0.000 0.297 79 F C 2.078 177.653 175.800 -0.375 0.000 1.113 79 F CA 1.429 59.224 58.000 -0.342 0.000 1.218 79 F CB -0.377 38.317 39.000 -0.510 0.000 0.984 79 F HN -0.067 nan 8.300 nan 0.000 0.472 80 Y N -0.330 120.027 120.300 0.094 0.000 2.314 80 Y HA -0.122 4.426 4.550 -0.002 0.000 0.293 80 Y C 2.140 177.978 175.900 -0.103 0.000 1.129 80 Y CA 1.068 59.187 58.100 0.032 0.000 1.201 80 Y CB -1.002 37.553 38.460 0.159 0.000 0.999 80 Y HN 0.167 nan 8.280 nan 0.000 0.541 81 L N 0.205 121.294 121.223 -0.224 0.000 2.046 81 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 81 L C 2.390 179.153 176.870 -0.177 0.000 1.077 81 L CA 1.950 56.603 54.840 -0.311 0.000 0.747 81 L CB -0.936 40.687 42.059 -0.726 0.000 0.896 81 L HN 0.146 nan 8.230 nan 0.000 0.432 82 A N -1.603 121.086 122.820 -0.219 0.000 1.930 82 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 82 A C 2.270 179.748 177.584 -0.176 0.000 1.175 82 A CA 1.644 53.569 52.037 -0.187 0.000 0.627 82 A CB -1.131 17.742 19.000 -0.211 0.000 0.815 82 A HN 0.622 nan 8.150 nan 0.000 0.443 83 Y N 0.762 120.860 120.300 -0.337 0.000 2.128 83 Y HA -0.158 4.391 4.550 -0.002 0.000 0.284 83 Y C 2.644 178.500 175.900 -0.073 0.000 1.154 83 Y CA 1.537 59.486 58.100 -0.251 0.000 1.149 83 Y CB -0.573 37.705 38.460 -0.303 0.000 0.976 83 Y HN 0.301 nan 8.280 nan 0.000 0.505 84 A N 0.294 123.098 122.820 -0.028 0.000 1.902 84 A HA -0.111 4.207 4.320 -0.002 0.000 0.217 84 A C 2.376 180.004 177.584 0.074 0.000 1.181 84 A CA 2.047 54.102 52.037 0.031 0.000 0.623 84 A CB -1.448 17.634 19.000 0.136 0.000 0.818 84 A HN 0.625 nan 8.150 nan 0.000 0.443 85 A N -0.902 121.913 122.820 -0.007 0.000 1.898 85 A HA 0.029 4.347 4.320 -0.002 0.000 0.214 85 A C 1.864 179.433 177.584 -0.025 0.000 1.183 85 A CA 1.607 53.640 52.037 -0.007 0.000 0.622 85 A CB -0.183 18.797 19.000 -0.034 0.000 0.824 85 A HN 0.548 nan 8.150 nan 0.000 0.444 86 E N -1.716 118.434 120.200 -0.083 0.000 2.421 86 E HA 0.082 4.430 4.350 -0.002 0.000 0.209 86 E C 1.835 178.358 176.600 -0.129 0.000 0.871 86 E CA 0.314 56.661 56.400 -0.089 0.000 1.064 86 E CB 0.398 30.045 29.700 -0.088 0.000 1.075 86 E HN 0.660 nan 8.360 nan 0.000 0.513 87 Q N -0.709 118.944 119.800 -0.245 0.000 2.477 87 Q HA 0.105 4.444 4.340 -0.002 0.000 0.252 87 Q C 0.216 175.943 176.000 -0.455 0.000 0.869 87 Q CA -0.063 55.555 55.803 -0.307 0.000 0.969 87 Q CB 0.389 28.969 28.738 -0.263 0.000 1.144 87 Q HN 0.160 nan 8.270 nan 0.000 0.577 88 H N 1.764 120.305 119.070 -0.883 0.000 2.928 88 H HA 0.011 4.566 4.556 -0.002 0.000 0.338 88 H C -0.768 174.258 175.328 -0.503 0.000 1.047 88 H CA 0.195 55.711 56.048 -0.887 0.000 1.435 88 H CB 0.564 29.648 29.762 -1.130 0.000 1.428 88 H HN -0.104 nan 8.280 nan 0.000 0.590 89 D N 4.294 124.069 120.400 -1.042 0.000 2.422 89 D HA -0.015 4.623 4.640 -0.002 0.000 0.227 89 D C -0.018 175.834 176.300 -0.748 0.000 1.190 89 D CA -0.059 53.553 54.000 -0.646 0.000 0.905 89 D CB -0.215 40.350 40.800 -0.392 0.000 1.034 89 D HN 0.591 nan 8.370 nan 0.000 0.507 90 Y N 1.520 121.648 120.300 -0.286 0.000 2.571 90 Y HA 0.066 4.614 4.550 -0.002 0.000 0.294 90 Y C 2.421 178.257 175.900 -0.107 0.000 1.141 90 Y CA 0.719 58.766 58.100 -0.088 0.000 1.308 90 Y CB 0.243 38.691 38.460 -0.020 0.000 1.002 90 Y HN 0.516 nan 8.280 nan 0.000 0.551 91 G N -0.126 108.667 108.800 -0.013 0.000 2.443 91 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 91 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 91 G C 1.637 176.503 174.900 -0.056 0.000 1.131 91 G CA 0.603 45.683 45.100 -0.033 0.000 0.775 91 G HN 0.309 nan 8.290 nan 0.000 0.547 92 K N -0.119 120.220 120.400 -0.101 0.000 2.021 92 K HA 0.116 4.435 4.320 -0.002 0.000 0.205 92 K C 0.747 177.323 176.600 -0.040 0.000 1.047 92 K CA 1.090 57.330 56.287 -0.079 0.000 0.943 92 K CB 0.068 32.501 32.500 -0.112 0.000 0.725 92 K HN 0.445 nan 8.250 nan 0.000 0.439 93 K N -0.702 119.688 120.400 -0.016 0.000 2.625 93 K HA 0.309 4.628 4.320 -0.002 0.000 0.284 93 K C -3.301 173.360 176.600 0.101 0.000 0.984 93 K CA -1.836 54.466 56.287 0.024 0.000 0.865 93 K CB 1.644 34.182 32.500 0.063 0.000 1.468 93 K HN -0.310 nan 8.250 nan 0.000 0.407 94 P HA 0.149 nan 4.420 nan 0.000 0.272 94 P C -1.189 176.110 177.300 -0.002 0.000 1.230 94 P CA -0.597 62.491 63.100 -0.021 0.000 0.788 94 P CB 0.418 31.943 31.700 -0.291 0.000 0.949 95 L N 2.349 123.493 121.223 -0.132 0.000 2.362 95 L HA 0.596 4.935 4.340 -0.002 0.000 0.275 95 L C -1.518 175.255 176.870 -0.162 0.000 0.998 95 L CA -0.400 54.309 54.840 -0.220 0.000 0.820 95 L CB 0.709 42.407 42.059 -0.601 0.000 1.270 95 L HN 0.113 nan 8.230 nan 0.000 0.415 96 F N 4.913 124.913 119.950 0.083 0.000 2.450 96 F HA 0.578 5.103 4.527 -0.002 0.000 0.332 96 F C -0.270 175.600 175.800 0.118 0.000 1.093 96 F CA -0.464 57.625 58.000 0.149 0.000 1.003 96 F CB 1.779 40.886 39.000 0.178 0.000 1.151 96 F HN 0.380 nan 8.300 nan 0.000 0.474 97 L N 2.643 124.050 121.223 0.307 0.000 2.305 97 L HA 0.533 4.872 4.340 -0.002 0.000 0.284 97 L C -0.260 176.722 176.870 0.187 0.000 1.013 97 L CA -0.257 54.712 54.840 0.215 0.000 0.819 97 L CB 1.298 43.485 42.059 0.215 0.000 1.227 97 L HN 0.612 nan 8.230 nan 0.000 0.417 98 S N 6.211 121.971 115.700 0.100 0.000 2.499 98 S HA 0.535 5.004 4.470 -0.002 0.000 0.279 98 S C -0.445 174.165 174.600 0.016 0.000 1.219 98 S CA -0.671 57.563 58.200 0.058 0.000 1.062 98 S CB 0.740 63.952 63.200 0.020 0.000 0.978 98 S HN 0.733 nan 8.310 nan 0.000 0.489 99 M N 4.718 124.319 119.600 0.001 0.000 2.253 99 M HA 0.462 4.940 4.480 -0.002 0.000 0.314 99 M C -0.877 175.392 176.300 -0.052 0.000 1.019 99 M CA -0.238 55.045 55.300 -0.027 0.000 0.932 99 M CB 1.754 34.302 32.600 -0.087 0.000 1.606 99 M HN 0.597 nan 8.290 nan 0.000 0.430 100 S N 3.689 119.363 115.700 -0.043 0.000 2.235 100 S HA 0.469 4.938 4.470 -0.002 0.000 0.152 100 S C -0.067 174.507 174.600 -0.043 0.000 1.649 100 S CA -0.508 57.665 58.200 -0.045 0.000 1.277 100 S CB 0.197 63.378 63.200 -0.031 0.000 1.299 100 S HN 0.993 nan 8.310 nan 0.000 0.388 101 G N 1.521 110.279 108.800 -0.069 0.000 2.484 101 G HA2 0.290 4.248 3.960 -0.002 0.000 0.235 101 G HA3 0.290 4.248 3.960 -0.002 0.000 0.235 101 G C 0.737 175.608 174.900 -0.048 0.000 1.282 101 G CA -0.397 44.663 45.100 -0.067 0.000 0.857 101 G HN 0.685 nan 8.290 nan 0.000 0.571 102 L N 0.880 122.082 121.223 -0.035 0.000 2.591 102 L HA 0.175 4.514 4.340 -0.002 0.000 0.228 102 L C 1.249 178.101 176.870 -0.029 0.000 1.133 102 L CA 0.445 55.270 54.840 -0.026 0.000 0.880 102 L CB -0.578 41.472 42.059 -0.015 0.000 1.033 102 L HN 0.631 nan 8.230 nan 0.000 0.450 103 S N -2.604 113.073 115.700 -0.038 0.000 2.625 103 S HA 0.244 4.713 4.470 -0.002 0.000 0.271 103 S C 0.435 175.005 174.600 -0.051 0.000 1.161 103 S CA -0.772 57.406 58.200 -0.037 0.000 0.820 103 S CB 1.585 64.767 63.200 -0.029 0.000 1.137 103 S HN 0.043 nan 8.310 nan 0.000 0.470 104 M N 1.418 120.991 119.600 -0.045 0.000 2.106 104 M HA -0.186 4.292 4.480 -0.002 0.000 0.259 104 M C 2.404 178.667 176.300 -0.061 0.000 1.068 104 M CA 2.365 57.633 55.300 -0.053 0.000 1.100 104 M CB -0.431 32.148 32.600 -0.036 0.000 1.351 104 M HN 0.902 nan 8.290 nan 0.000 0.404 105 R N 0.048 120.520 120.500 -0.048 0.000 2.096 105 R HA -0.164 4.174 4.340 -0.002 0.000 0.235 105 R C 1.509 177.769 176.300 -0.068 0.000 1.127 105 R CA 1.969 58.040 56.100 -0.048 0.000 0.968 105 R CB -0.751 29.529 30.300 -0.032 0.000 0.861 105 R HN 0.544 nan 8.270 nan 0.000 0.440 106 E N 0.677 120.833 120.200 -0.073 0.000 2.047 106 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 106 E C 1.816 178.325 176.600 -0.152 0.000 0.987 106 E CA 1.108 57.451 56.400 -0.095 0.000 0.799 106 E CB -0.115 29.541 29.700 -0.073 0.000 0.752 106 E HN 0.447 nan 8.360 nan 0.000 0.449 107 N N 0.752 119.362 118.700 -0.150 0.000 2.104 107 N HA -0.141 4.597 4.740 -0.002 0.000 0.190 107 N C 2.022 177.405 175.510 -0.212 0.000 1.024 107 N CA 0.897 53.826 53.050 -0.202 0.000 0.853 107 N CB -0.431 37.946 38.487 -0.185 0.000 1.008 107 N HN 0.004 nan 8.380 nan 0.000 0.424 108 V N 2.046 121.870 119.914 -0.149 0.000 2.287 108 V HA -0.179 3.940 4.120 -0.002 0.000 0.248 108 V C 2.260 178.285 176.094 -0.114 0.000 1.053 108 V CA 1.556 63.787 62.300 -0.115 0.000 1.027 108 V CB -0.344 31.438 31.823 -0.070 0.000 0.646 108 V HN 0.238 nan 8.190 nan 0.000 0.447 109 E N -0.491 119.635 120.200 -0.122 0.000 2.072 109 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 109 E C 2.188 178.671 176.600 -0.195 0.000 0.985 109 E CA 1.309 57.642 56.400 -0.111 0.000 0.801 109 E CB -0.315 29.337 29.700 -0.080 0.000 0.750 109 E HN 0.561 nan 8.360 nan 0.000 0.452 110 M N -0.164 119.208 119.600 -0.381 0.000 2.132 110 M HA -0.154 4.325 4.480 -0.002 0.000 0.263 110 M C 2.589 178.599 176.300 -0.483 0.000 1.065 110 M CA 1.042 55.846 55.300 -0.827 0.000 1.122 110 M CB -0.393 31.527 32.600 -1.134 0.000 1.365 110 M HN 0.136 nan 8.290 nan 0.000 0.411 111 C N 0.713 119.835 119.300 -0.298 0.000 2.413 111 C HA -0.138 4.321 4.460 -0.002 0.000 0.276 111 C C 2.626 177.693 174.990 0.128 0.000 1.248 111 C CA 0.929 59.868 59.018 -0.131 0.000 1.742 111 C CB -0.912 26.690 27.740 -0.230 0.000 2.017 111 C HN 0.499 nan 8.230 nan 0.000 0.481 112 K N 0.274 120.706 120.400 0.053 0.000 2.074 112 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 112 K C 2.221 178.902 176.600 0.134 0.000 1.048 112 K CA 1.466 57.807 56.287 0.090 0.000 0.926 112 K CB -0.207 32.317 32.500 0.039 0.000 0.713 112 K HN 0.556 nan 8.250 nan 0.000 0.444 113 R N 0.226 120.818 120.500 0.153 0.000 2.119 113 R HA -0.032 4.307 4.340 -0.002 0.000 0.222 113 R C 2.281 178.781 176.300 0.334 0.000 1.088 113 R CA 0.468 56.717 56.100 0.249 0.000 0.984 113 R CB -0.232 30.288 30.300 0.367 0.000 0.884 113 R HN 0.082 nan 8.270 nan 0.000 0.447 114 L N 1.135 122.608 121.223 0.416 0.000 2.141 114 L HA -0.039 4.300 4.340 -0.002 0.000 0.209 114 L C 2.223 179.329 176.870 0.394 0.000 1.094 114 L CA 1.608 56.715 54.840 0.446 0.000 0.763 114 L CB -0.583 41.735 42.059 0.432 0.000 0.908 114 L HN 0.114 nan 8.230 nan 0.000 0.437 115 A N -0.008 123.057 122.820 0.408 0.000 1.896 115 A HA -0.321 3.998 4.320 -0.002 0.000 0.220 115 A C 2.491 180.214 177.584 0.232 0.000 1.206 115 A CA 2.641 54.849 52.037 0.285 0.000 0.647 115 A CB -1.420 17.653 19.000 0.121 0.000 0.828 115 A HN 0.615 nan 8.150 nan 0.000 0.455 116 A N -1.098 121.818 122.820 0.160 0.000 1.933 116 A HA 0.044 4.363 4.320 -0.002 0.000 0.218 116 A C 2.232 179.858 177.584 0.070 0.000 1.175 116 A CA 1.822 53.920 52.037 0.102 0.000 0.628 116 A CB -0.848 18.197 19.000 0.075 0.000 0.814 116 A HN 0.487 nan 8.150 nan 0.000 0.444 117 V N -0.238 119.725 119.914 0.082 0.000 2.453 117 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 117 V C 3.013 179.099 176.094 -0.014 0.000 1.048 117 V CA 1.684 64.006 62.300 0.037 0.000 1.049 117 V CB -1.209 30.651 31.823 0.061 0.000 0.672 117 V HN 0.602 nan 8.190 nan 0.000 0.457 118 A N 0.022 122.837 122.820 -0.008 0.000 1.877 118 A HA -0.238 4.081 4.320 -0.002 0.000 0.216 118 A C 2.416 179.827 177.584 -0.287 0.000 1.186 118 A CA 2.600 54.527 52.037 -0.184 0.000 0.620 118 A CB -1.088 17.716 19.000 -0.325 0.000 0.822 118 A HN 0.479 nan 8.150 nan 0.000 0.443 119 T N 0.045 114.503 114.554 -0.160 0.000 2.635 119 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 119 T C 1.819 176.479 174.700 -0.067 0.000 1.040 119 T CA 1.971 64.062 62.100 -0.015 0.000 1.156 119 T CB -0.305 68.635 68.868 0.120 0.000 0.863 119 T HN 0.681 nan 8.240 nan 0.000 0.430 120 E N 0.048 120.207 120.200 -0.069 0.000 2.072 120 E HA -0.034 4.315 4.350 -0.002 0.000 0.190 120 E C 2.258 178.754 176.600 -0.173 0.000 0.982 120 E CA 0.687 57.033 56.400 -0.091 0.000 0.803 120 E CB 0.147 29.811 29.700 -0.060 0.000 0.755 120 E HN 0.186 nan 8.360 nan 0.000 0.453 121 K N -1.443 118.813 120.400 -0.239 0.000 2.365 121 K HA 0.170 4.489 4.320 -0.002 0.000 0.195 121 K C 1.227 177.406 176.600 -0.701 0.000 1.079 121 K CA 0.850 56.846 56.287 -0.485 0.000 0.979 121 K CB 1.449 33.704 32.500 -0.408 0.000 0.929 121 K HN 0.250 nan 8.250 nan 0.000 0.523 122 G N 1.619 110.186 108.800 -0.387 0.000 2.176 122 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.232 122 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.232 122 G C 0.181 174.998 174.900 -0.138 0.000 0.986 122 G CA 0.220 45.149 45.100 -0.284 0.000 0.643 122 G HN 0.162 nan 8.290 nan 0.000 0.522 123 V N 1.298 121.190 119.914 -0.036 0.000 2.720 123 V HA 0.374 4.493 4.120 -0.002 0.000 0.307 123 V C 0.733 176.842 176.094 0.025 0.000 1.071 123 V CA 0.638 62.993 62.300 0.091 0.000 1.199 123 V CB 0.522 32.446 31.823 0.167 0.000 0.900 123 V HN 0.307 nan 8.190 nan 0.000 0.494 124 I N 6.944 127.504 120.570 -0.018 0.000 2.378 124 I HA 0.324 4.493 4.170 -0.002 0.000 0.291 124 I C -0.328 175.972 176.117 0.306 0.000 0.992 124 I CA -0.766 60.586 61.300 0.085 0.000 1.154 124 I CB 1.628 39.542 38.000 -0.144 0.000 1.315 124 I HN 0.527 nan 8.210 nan 0.000 0.448 125 L N 6.776 128.218 121.223 0.365 0.000 2.410 125 L HA 0.232 4.571 4.340 -0.002 0.000 0.273 125 L C 0.106 177.227 176.870 0.417 0.000 1.144 125 L CA 0.550 55.560 54.840 0.283 0.000 0.863 125 L CB 0.416 42.467 42.059 -0.012 0.000 1.140 125 L HN 0.622 nan 8.230 nan 0.000 0.463 126 E N 4.880 125.300 120.200 0.367 0.000 2.102 126 E HA 0.271 4.619 4.350 -0.002 0.000 0.263 126 E C -1.432 175.216 176.600 0.079 0.000 0.894 126 E CA -0.895 55.666 56.400 0.270 0.000 0.746 126 E CB 1.101 31.012 29.700 0.351 0.000 1.129 126 E HN 0.649 nan 8.360 nan 0.000 0.416 127 L N 5.576 126.803 121.223 0.007 0.000 2.278 127 L HA 0.288 4.626 4.340 -0.002 0.000 0.287 127 L C -0.402 176.439 176.870 -0.048 0.000 1.072 127 L CA -0.281 54.526 54.840 -0.056 0.000 0.819 127 L CB 0.800 42.801 42.059 -0.098 0.000 1.176 127 L HN 0.432 nan 8.230 nan 0.000 0.435 128 N N 5.579 124.252 118.700 -0.047 0.000 2.416 128 N HA 0.166 4.905 4.740 -0.002 0.000 0.265 128 N C -0.548 174.933 175.510 -0.049 0.000 1.195 128 N CA 0.123 53.149 53.050 -0.040 0.000 0.943 128 N CB 0.213 38.681 38.487 -0.031 0.000 1.115 128 N HN 0.674 nan 8.380 nan 0.000 0.481 144 F N 0.994 120.999 119.950 0.091 0.000 2.269 144 F HA -0.037 4.489 4.527 -0.002 0.000 0.301 144 F C 2.109 177.943 175.800 0.058 0.000 1.082 144 F CA 0.761 58.805 58.000 0.073 0.000 1.360 144 F CB -0.010 39.014 39.000 0.041 0.000 1.041 144 F HN 0.351 nan 8.300 nan 0.000 0.512 145 D N -0.073 120.450 120.400 0.205 0.000 2.123 145 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 145 D C 2.409 178.769 176.300 0.099 0.000 0.976 145 D CA 1.361 55.441 54.000 0.133 0.000 0.831 145 D CB -0.328 40.528 40.800 0.094 0.000 0.974 145 D HN 0.247 nan 8.370 nan 0.000 0.469 146 A N 1.383 124.247 122.820 0.073 0.000 1.933 146 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 146 A C 2.188 179.800 177.584 0.046 0.000 1.175 146 A CA 1.494 53.557 52.037 0.044 0.000 0.628 146 A CB -0.606 18.406 19.000 0.020 0.000 0.814 146 A HN 0.221 nan 8.150 nan 0.000 0.444 147 M N -0.815 118.834 119.600 0.081 0.000 2.086 147 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 147 M C 2.350 178.688 176.300 0.063 0.000 1.067 147 M CA 2.215 57.566 55.300 0.085 0.000 1.116 147 M CB -0.221 32.489 32.600 0.182 0.000 1.348 147 M HN 0.459 nan 8.290 nan 0.000 0.407 148 R N -0.077 120.500 120.500 0.129 0.000 2.091 148 R HA -0.260 4.078 4.340 -0.002 0.000 0.238 148 R C 2.255 178.619 176.300 0.106 0.000 1.136 148 R CA 2.453 58.647 56.100 0.158 0.000 0.959 148 R CB -0.423 29.994 30.300 0.194 0.000 0.856 148 R HN 0.599 nan 8.270 nan 0.000 0.437 149 Q N -0.332 119.513 119.800 0.074 0.000 2.046 149 Q HA -0.189 4.150 4.340 -0.002 0.000 0.200 149 Q C 2.255 178.257 176.000 0.003 0.000 0.975 149 Q CA 1.973 57.806 55.803 0.050 0.000 0.836 149 Q CB -0.341 28.421 28.738 0.039 0.000 0.896 149 Q HN 0.484 nan 8.270 nan 0.000 0.428 150 C N -0.107 119.178 119.300 -0.026 0.000 2.413 150 C HA -0.120 4.338 4.460 -0.002 0.000 0.276 150 C C 2.492 177.408 174.990 -0.124 0.000 1.236 150 C CA 0.882 59.859 59.018 -0.068 0.000 1.735 150 C CB -1.124 26.577 27.740 -0.065 0.000 2.031 150 C HN 0.653 nan 8.230 nan 0.000 0.474 151 L N 0.018 121.122 121.223 -0.199 0.000 2.056 151 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 151 L C 2.750 179.398 176.870 -0.370 0.000 1.078 151 L CA 2.085 56.679 54.840 -0.410 0.000 0.749 151 L CB -0.893 40.631 42.059 -0.892 0.000 0.901 151 L HN 0.402 nan 8.230 nan 0.000 0.433 152 T N -0.162 114.312 114.554 -0.134 0.000 2.684 152 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 152 T C 1.960 176.721 174.700 0.102 0.000 1.036 152 T CA 1.372 63.593 62.100 0.201 0.000 1.148 152 T CB -0.276 68.743 68.868 0.251 0.000 0.863 152 T HN 0.460 nan 8.240 nan 0.000 0.436 153 A N 1.035 123.867 122.820 0.020 0.000 1.858 153 A HA -0.043 4.275 4.320 -0.002 0.000 0.216 153 A C 2.623 180.190 177.584 -0.029 0.000 1.190 153 A CA 1.455 53.491 52.037 -0.002 0.000 0.617 153 A CB -1.109 17.874 19.000 -0.029 0.000 0.827 153 A HN 0.334 nan 8.150 nan 0.000 0.443 154 V N 0.049 119.904 119.914 -0.099 0.000 2.287 154 V HA -0.250 3.869 4.120 -0.002 0.000 0.248 154 V C 2.792 178.856 176.094 -0.050 0.000 1.053 154 V CA 2.427 64.614 62.300 -0.189 0.000 1.027 154 V CB -0.904 30.649 31.823 -0.450 0.000 0.646 154 V HN 0.560 nan 8.190 nan 0.000 0.447 155 S N -0.726 115.026 115.700 0.087 0.000 2.399 155 S HA -0.235 4.234 4.470 -0.002 0.000 0.231 155 S C 2.002 176.713 174.600 0.185 0.000 1.022 155 S CA 1.629 59.990 58.200 0.268 0.000 0.983 155 S CB -0.268 63.178 63.200 0.410 0.000 0.803 155 S HN 0.658 nan 8.310 nan 0.000 0.480 156 E N 0.970 121.246 120.200 0.127 0.000 2.106 156 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 156 E C 1.916 178.553 176.600 0.061 0.000 0.984 156 E CA 1.314 57.767 56.400 0.088 0.000 0.806 156 E CB -0.004 29.738 29.700 0.070 0.000 0.750 156 E HN 0.461 nan 8.360 nan 0.000 0.458 157 V N -2.140 117.808 119.914 0.058 0.000 3.565 157 V HA 0.226 4.345 4.120 -0.002 0.000 0.260 157 V C 0.195 176.341 176.094 0.088 0.000 1.231 157 V CA -0.075 62.255 62.300 0.049 0.000 1.100 157 V CB -0.394 31.446 31.823 0.028 0.000 0.807 157 V HN 0.153 nan 8.190 nan 0.000 0.454 158 Y N 4.158 124.428 120.300 -0.049 0.000 2.369 158 Y HA 0.681 5.230 4.550 -0.002 0.000 0.337 158 Y C -2.449 173.440 175.900 -0.018 0.000 0.961 158 Y CA -2.976 55.096 58.100 -0.047 0.000 1.186 158 Y CB 2.274 40.654 38.460 -0.134 0.000 1.139 158 Y HN 0.097 nan 8.280 nan 0.000 0.494 159 P HA 0.152 nan 4.420 nan 0.000 0.236 159 P C -1.040 175.800 177.300 -0.767 0.000 1.709 159 P CA 0.689 63.496 63.100 -0.488 0.000 0.942 159 P CB 0.034 31.441 31.700 -0.489 0.000 1.615 160 H N -1.984 116.890 119.070 -0.326 0.000 2.985 160 H HA 0.301 4.856 4.556 -0.002 0.000 0.360 160 H C -0.030 175.430 175.328 0.220 0.000 1.221 160 H CA -0.656 55.315 56.048 -0.129 0.000 1.121 160 H CB 1.614 31.215 29.762 -0.268 0.000 1.854 160 H HN -0.155 nan 8.280 nan 0.000 0.551 161 S N 1.076 116.995 115.700 0.366 0.000 2.579 161 S HA 0.360 4.829 4.470 -0.002 0.000 0.275 161 S C -0.271 174.642 174.600 0.522 0.000 1.345 161 S CA -0.101 58.293 58.200 0.323 0.000 1.031 161 S CB -0.136 63.188 63.200 0.205 0.000 0.892 161 S HN 0.425 nan 8.310 nan 0.000 0.529 162 F N -1.319 118.737 119.950 0.176 0.000 2.923 162 F HA 0.887 5.413 4.527 -0.002 0.000 0.323 162 F C -0.026 175.562 175.800 -0.354 0.000 1.189 162 F CA -1.168 56.878 58.000 0.078 0.000 0.930 162 F CB 0.853 39.889 39.000 0.059 0.000 1.414 162 F HN 0.649 nan 8.300 nan 0.000 0.496 163 G N -0.256 108.121 108.800 -0.706 0.000 2.630 163 G HA2 0.674 4.632 3.960 -0.002 0.000 0.296 163 G HA3 0.674 4.632 3.960 -0.002 0.000 0.296 163 G C -1.784 172.680 174.900 -0.726 0.000 1.285 163 G CA -0.705 43.340 45.100 -1.760 0.000 0.958 163 G HN 1.417 nan 8.290 nan 0.000 0.479 164 V N -1.807 117.721 119.914 -0.644 0.000 2.656 164 V HA 0.802 4.921 4.120 -0.002 0.000 0.307 164 V C -0.628 175.333 176.094 -0.220 0.000 1.051 164 V CA -1.456 60.675 62.300 -0.282 0.000 0.893 164 V CB 1.584 33.280 31.823 -0.212 0.000 0.999 164 V HN 0.691 nan 8.190 nan 0.000 0.426 165 K N 5.588 125.920 120.400 -0.113 0.000 2.262 165 K HA 0.612 4.931 4.320 -0.002 0.000 0.282 165 K C -0.448 176.105 176.600 -0.078 0.000 1.066 165 K CA -0.336 55.911 56.287 -0.068 0.000 0.901 165 K CB 0.887 33.375 32.500 -0.019 0.000 1.089 165 K HN 0.800 nan 8.250 nan 0.000 0.476 166 M N 6.189 125.729 119.600 -0.100 0.000 2.423 166 M HA 0.417 4.895 4.480 -0.002 0.000 0.335 166 M C -2.198 174.033 176.300 -0.115 0.000 1.177 166 M CA -2.596 52.642 55.300 -0.103 0.000 1.038 166 M CB 1.175 33.679 32.600 -0.160 0.000 1.641 166 M HN 0.510 nan 8.290 nan 0.000 0.455 167 P HA 0.334 nan 4.420 nan 0.000 0.276 167 P C -2.764 174.294 177.300 -0.403 0.000 1.252 167 P CA -1.323 61.637 63.100 -0.233 0.000 0.802 167 P CB -0.357 31.191 31.700 -0.254 0.000 1.035 168 P HA 0.174 nan 4.420 nan 0.000 0.275 168 P C -0.999 175.807 177.300 -0.822 0.000 1.228 168 P CA 0.319 63.151 63.100 -0.447 0.000 0.786 168 P CB 0.319 31.787 31.700 -0.386 0.000 0.927 169 Y N 0.469 120.585 120.300 -0.306 0.000 2.567 169 Y HA 0.435 4.984 4.550 -0.002 0.000 0.333 169 Y C 0.900 176.314 175.900 -0.811 0.000 1.106 169 Y CA -0.499 57.367 58.100 -0.390 0.000 1.157 169 Y CB 1.294 39.738 38.460 -0.027 0.000 1.277 169 Y HN 0.209 nan 8.280 nan 0.000 0.490 170 F N -0.270 119.614 119.950 -0.110 0.000 2.825 170 F HA 0.234 4.759 4.527 -0.002 0.000 0.322 170 F C -0.900 174.801 175.800 -0.164 0.000 1.127 170 F CA -0.607 57.335 58.000 -0.098 0.000 1.164 170 F CB 0.651 39.619 39.000 -0.053 0.000 1.101 170 F HN 0.463 nan 8.300 nan 0.000 0.529 171 D N -2.853 117.386 120.400 -0.270 0.000 2.622 171 D HA 0.197 4.836 4.640 -0.002 0.000 0.255 171 D C 0.138 176.307 176.300 -0.219 0.000 1.246 171 D CA -0.705 53.235 54.000 -0.101 0.000 0.795 171 D CB 0.144 40.994 40.800 0.084 0.000 1.369 171 D HN -0.254 nan 8.370 nan 0.000 0.425 172 F N 0.575 120.427 119.950 -0.163 0.000 2.234 172 F HA 0.127 4.653 4.527 -0.002 0.000 0.299 172 F C 2.643 178.429 175.800 -0.024 0.000 1.087 172 F CA 1.227 59.232 58.000 0.009 0.000 1.340 172 F CB -0.981 38.076 39.000 0.094 0.000 1.031 172 F HN 0.633 nan 8.300 nan 0.000 0.500 173 A N -0.500 122.415 122.820 0.157 0.000 1.908 173 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 173 A C 1.926 179.465 177.584 -0.075 0.000 1.181 173 A CA 2.191 54.249 52.037 0.036 0.000 0.627 173 A CB -1.100 17.925 19.000 0.042 0.000 0.818 173 A HN 0.438 nan 8.150 nan 0.000 0.445 174 H N -1.948 117.078 119.070 -0.073 0.000 2.363 174 H HA 0.024 4.579 4.556 -0.002 0.000 0.301 174 H C 1.744 176.913 175.328 -0.266 0.000 1.074 174 H CA 1.764 57.756 56.048 -0.092 0.000 1.354 174 H CB -0.272 29.496 29.762 0.010 0.000 1.397 174 H HN 0.489 nan 8.280 nan 0.000 0.516 175 F N 1.116 120.989 119.950 -0.128 0.000 2.095 175 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 175 F C 2.095 177.627 175.800 -0.447 0.000 1.104 175 F CA 1.207 58.942 58.000 -0.441 0.000 1.232 175 F CB -0.704 37.970 39.000 -0.544 0.000 0.987 175 F HN 0.190 nan 8.300 nan 0.000 0.475 176 D N -0.064 120.266 120.400 -0.117 0.000 2.097 176 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 176 D C 2.381 178.542 176.300 -0.230 0.000 0.989 176 D CA 1.534 55.439 54.000 -0.160 0.000 0.827 176 D CB -0.657 40.083 40.800 -0.100 0.000 0.966 176 D HN 0.221 nan 8.370 nan 0.000 0.456 177 A N 1.055 123.661 122.820 -0.356 0.000 1.877 177 A HA -0.025 4.294 4.320 -0.002 0.000 0.216 177 A C 2.314 179.484 177.584 -0.691 0.000 1.186 177 A CA 2.259 53.926 52.037 -0.618 0.000 0.620 177 A CB -0.731 17.677 19.000 -0.986 0.000 0.822 177 A HN 0.235 nan 8.150 nan 0.000 0.443 178 A N -0.136 122.341 122.820 -0.573 0.000 1.877 178 A HA 0.180 4.498 4.320 -0.002 0.000 0.216 178 A C 2.520 180.173 177.584 0.116 0.000 1.186 178 A CA 2.089 54.059 52.037 -0.113 0.000 0.620 178 A CB -1.068 18.064 19.000 0.220 0.000 0.822 178 A HN 1.065 nan 8.150 nan 0.000 0.443 179 A N -0.261 122.638 122.820 0.131 0.000 1.902 179 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 179 A C 2.017 179.614 177.584 0.021 0.000 1.181 179 A CA 1.918 54.033 52.037 0.130 0.000 0.623 179 A CB -0.605 18.377 19.000 -0.031 0.000 0.818 179 A HN 0.704 nan 8.150 nan 0.000 0.443 180 E N -0.073 120.087 120.200 -0.066 0.000 2.049 180 E HA -0.223 4.125 4.350 -0.002 0.000 0.198 180 E C 1.875 178.454 176.600 -0.034 0.000 1.007 180 E CA 1.694 58.047 56.400 -0.078 0.000 0.809 180 E CB -0.294 29.327 29.700 -0.132 0.000 0.749 180 E HN 0.652 nan 8.360 nan 0.000 0.450 181 I N 0.853 121.413 120.570 -0.017 0.000 2.127 181 I HA -0.329 3.839 4.170 -0.002 0.000 0.241 181 I C 2.541 178.806 176.117 0.247 0.000 1.075 181 I CA 1.139 62.507 61.300 0.113 0.000 1.334 181 I CB -0.306 37.771 38.000 0.127 0.000 1.040 181 I HN 0.227 nan 8.210 nan 0.000 0.405 182 L N 0.387 121.719 121.223 0.182 0.000 2.042 182 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 182 L C 2.136 179.095 176.870 0.149 0.000 1.076 182 L CA 1.202 56.149 54.840 0.179 0.000 0.749 182 L CB -0.820 41.285 42.059 0.076 0.000 0.893 182 L HN 0.336 nan 8.230 nan 0.000 0.432 183 N N 0.248 118.988 118.700 0.066 0.000 2.443 183 N HA -0.158 4.580 4.740 -0.002 0.000 0.184 183 N C 1.454 176.932 175.510 -0.053 0.000 1.037 183 N CA 0.895 53.946 53.050 0.001 0.000 0.896 183 N CB -0.101 38.371 38.487 -0.025 0.000 0.959 183 N HN 0.477 nan 8.380 nan 0.000 0.442 184 E N -0.857 119.282 120.200 -0.102 0.000 2.482 184 E HA 0.012 4.361 4.350 -0.002 0.000 0.196 184 E C -0.532 175.715 176.600 -0.588 0.000 1.047 184 E CA 0.287 56.472 56.400 -0.358 0.000 0.869 184 E CB 0.079 29.483 29.700 -0.493 0.000 0.836 184 E HN 0.244 nan 8.360 nan 0.000 0.520 185 F N 0.115 120.040 119.950 -0.041 0.000 2.434 185 F HA 0.269 4.794 4.527 -0.002 0.000 0.367 185 F C -1.905 173.842 175.800 -0.088 0.000 1.093 185 F CA -2.517 55.455 58.000 -0.047 0.000 1.085 185 F CB 1.609 40.583 39.000 -0.044 0.000 1.322 185 F HN -0.126 nan 8.300 nan 0.000 0.452 186 P HA -0.138 nan 4.420 nan 0.000 0.222 186 P C 1.147 178.441 177.300 -0.010 0.000 1.147 186 P CA 1.298 64.401 63.100 0.007 0.000 0.790 186 P CB 0.220 31.922 31.700 0.004 0.000 0.780 187 K N -0.718 119.690 120.400 0.013 0.000 2.283 187 K HA 0.012 4.330 4.320 -0.002 0.000 0.202 187 K C 0.306 176.657 176.600 -0.414 0.000 1.048 187 K CA 0.492 56.748 56.287 -0.052 0.000 0.948 187 K CB -0.273 32.333 32.500 0.176 0.000 0.742 187 K HN 0.022 nan 8.250 nan 0.000 0.458 188 V N 2.928 122.529 119.914 -0.522 0.000 2.381 188 V HA -0.013 4.106 4.120 -0.002 0.000 0.257 188 V C 0.888 176.768 176.094 -0.358 0.000 1.057 188 V CA 0.387 62.263 62.300 -0.708 0.000 1.013 188 V CB 0.931 32.428 31.823 -0.544 0.000 1.069 188 V HN 0.234 nan 8.190 nan 0.000 0.484 189 Q N 3.667 123.288 119.800 -0.298 0.000 2.352 189 Q HA 0.254 4.593 4.340 -0.002 0.000 0.212 189 Q C 0.036 176.050 176.000 0.024 0.000 0.888 189 Q CA 0.405 56.170 55.803 -0.063 0.000 0.934 189 Q CB 0.991 29.768 28.738 0.065 0.000 1.093 189 Q HN 0.815 nan 8.270 nan 0.000 0.523 190 F N -1.540 118.258 119.950 -0.253 0.000 2.613 190 F HA 0.713 5.239 4.527 -0.002 0.000 0.310 190 F C -1.032 174.534 175.800 -0.390 0.000 1.085 190 F CA -1.525 56.241 58.000 -0.390 0.000 0.945 190 F CB 1.142 39.655 39.000 -0.810 0.000 1.298 190 F HN -0.266 nan 8.300 nan 0.000 0.455 191 I N 1.942 122.387 120.570 -0.209 0.000 2.466 191 I HA 0.366 4.534 4.170 -0.002 0.000 0.289 191 I C -0.840 175.211 176.117 -0.111 0.000 1.026 191 I CA -0.699 60.450 61.300 -0.252 0.000 1.078 191 I CB 2.428 40.272 38.000 -0.259 0.000 1.249 191 I HN 0.674 nan 8.210 nan 0.000 0.429 192 T N 4.810 119.309 114.554 -0.091 0.000 2.743 192 T HA 0.325 4.674 4.350 -0.002 0.000 0.292 192 T C -0.561 174.124 174.700 -0.024 0.000 0.972 192 T CA -0.256 61.864 62.100 0.034 0.000 0.967 192 T CB 0.310 69.240 68.868 0.105 0.000 0.926 192 T HN 0.522 nan 8.240 nan 0.000 0.459 193 C N 5.856 125.161 119.300 0.008 0.000 2.316 193 C HA 0.767 5.226 4.460 -0.002 0.000 0.324 193 C C 0.222 175.232 174.990 0.032 0.000 1.226 193 C CA -1.080 57.934 59.018 -0.006 0.000 1.450 193 C CB -1.542 26.204 27.740 0.012 0.000 2.123 193 C HN 0.934 nan 8.230 nan 0.000 0.454 194 I N 0.616 121.212 120.570 0.042 0.000 3.095 194 I HA 0.608 4.777 4.170 -0.002 0.000 0.310 194 I C -0.478 175.654 176.117 0.024 0.000 1.196 194 I CA -0.565 60.742 61.300 0.011 0.000 0.985 194 I CB 1.192 39.192 38.000 0.001 0.000 1.250 194 I HN 0.365 nan 8.210 nan 0.000 0.446 195 N N 1.373 120.072 118.700 -0.003 0.000 2.294 195 N HA 0.230 4.968 4.740 -0.002 0.000 0.248 195 N C -0.180 175.348 175.510 0.030 0.000 1.300 195 N CA -0.029 53.028 53.050 0.011 0.000 0.925 195 N CB 0.944 39.425 38.487 -0.011 0.000 1.188 195 N HN 0.770 nan 8.380 nan 0.000 0.512 196 S N 0.271 115.997 115.700 0.044 0.000 2.559 196 S HA 0.066 4.534 4.470 -0.002 0.000 0.282 196 S C 0.601 175.245 174.600 0.073 0.000 1.336 196 S CA -0.188 58.051 58.200 0.065 0.000 1.037 196 S CB 0.106 63.342 63.200 0.061 0.000 0.853 196 S HN 0.324 nan 8.310 nan 0.000 0.523 197 I N 2.421 123.053 120.570 0.103 0.000 2.505 197 I HA 0.125 4.293 4.170 -0.002 0.000 0.287 197 I C 1.299 177.463 176.117 0.078 0.000 1.104 197 I CA -0.156 61.229 61.300 0.142 0.000 1.387 197 I CB -0.116 37.987 38.000 0.171 0.000 1.404 197 I HN 0.670 nan 8.210 nan 0.000 0.528 198 G N 4.959 113.805 108.800 0.076 0.000 2.441 198 G HA2 0.013 3.972 3.960 -0.002 0.000 0.243 198 G HA3 0.013 3.972 3.960 -0.002 0.000 0.243 198 G C 0.487 175.412 174.900 0.040 0.000 1.281 198 G CA -0.270 44.857 45.100 0.045 0.000 0.854 198 G HN 0.860 nan 8.290 nan 0.000 0.560 199 N N -0.248 118.490 118.700 0.064 0.000 2.725 199 N HA -0.146 4.592 4.740 -0.002 0.000 0.251 199 N C 0.915 176.510 175.510 0.141 0.000 1.031 199 N CA 1.070 54.208 53.050 0.146 0.000 0.720 199 N CB -0.959 37.608 38.487 0.132 0.000 0.930 199 N HN 0.930 nan 8.380 nan 0.000 0.543 200 G N -0.259 108.545 108.800 0.006 0.000 2.616 200 G HA2 0.511 4.470 3.960 -0.002 0.000 0.268 200 G HA3 0.511 4.470 3.960 -0.002 0.000 0.268 200 G C -0.122 174.651 174.900 -0.212 0.000 1.213 200 G CA -0.406 44.629 45.100 -0.108 0.000 0.926 200 G HN 0.244 nan 8.290 nan 0.000 0.523 201 L N 0.642 121.667 121.223 -0.331 0.000 2.446 201 L HA 0.513 4.852 4.340 -0.002 0.000 0.268 201 L C -0.626 176.057 176.870 -0.313 0.000 0.975 201 L CA -0.531 54.021 54.840 -0.480 0.000 0.848 201 L CB 2.027 43.597 42.059 -0.816 0.000 1.225 201 L HN 0.281 nan 8.230 nan 0.000 0.410 202 V N 6.428 126.194 119.914 -0.247 0.000 2.432 202 V HA 0.480 4.599 4.120 -0.002 0.000 0.275 202 V C 0.188 176.195 176.094 -0.145 0.000 1.043 202 V CA -0.204 61.996 62.300 -0.168 0.000 0.925 202 V CB 1.419 33.166 31.823 -0.127 0.000 0.985 202 V HN 0.586 nan 8.190 nan 0.000 0.466 203 I N 3.837 124.340 120.570 -0.111 0.000 2.436 203 I HA 0.361 4.530 4.170 -0.002 0.000 0.289 203 I C -0.513 175.571 176.117 -0.055 0.000 1.010 203 I CA -0.573 60.675 61.300 -0.086 0.000 1.098 203 I CB 1.999 39.948 38.000 -0.085 0.000 1.266 203 I HN 0.500 nan 8.210 nan 0.000 0.434 204 D N 5.208 125.581 120.400 -0.045 0.000 2.339 204 D HA 0.288 4.927 4.640 -0.002 0.000 0.241 204 D C 0.826 177.111 176.300 -0.025 0.000 1.183 204 D CA -0.137 53.845 54.000 -0.030 0.000 0.859 204 D CB 1.973 42.757 40.800 -0.027 0.000 1.067 204 D HN 0.676 nan 8.370 nan 0.000 0.484 205 A N 4.833 127.641 122.820 -0.020 0.000 1.972 205 A HA -0.157 4.161 4.320 -0.002 0.000 0.219 205 A C 1.884 179.459 177.584 -0.014 0.000 1.169 205 A CA 1.012 53.038 52.037 -0.017 0.000 0.635 205 A CB -0.173 18.819 19.000 -0.014 0.000 0.810 205 A HN 0.604 nan 8.150 nan 0.000 0.446 206 E N -0.414 119.778 120.200 -0.013 0.000 2.047 206 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 206 E C 2.257 178.851 176.600 -0.011 0.000 0.987 206 E CA 1.910 58.304 56.400 -0.011 0.000 0.799 206 E CB -0.538 29.157 29.700 -0.009 0.000 0.752 206 E HN 0.788 nan 8.360 nan 0.000 0.449 207 T N -2.001 112.546 114.554 -0.013 0.000 3.100 207 T HA 0.055 4.403 4.350 -0.002 0.000 0.253 207 T C 0.415 175.107 174.700 -0.014 0.000 1.118 207 T CA 0.330 62.422 62.100 -0.012 0.000 1.058 207 T CB -0.075 68.785 68.868 -0.012 0.000 0.953 207 T HN 0.160 nan 8.240 nan 0.000 0.515 208 E N 1.099 121.289 120.200 -0.017 0.000 2.440 208 E HA -0.184 4.165 4.350 -0.002 0.000 0.246 208 E C -0.131 176.456 176.600 -0.022 0.000 1.165 208 E CA 0.499 56.888 56.400 -0.019 0.000 0.726 208 E CB -2.092 27.599 29.700 -0.014 0.000 1.271 208 E HN 0.846 nan 8.360 nan 0.000 0.397 209 S N -1.630 114.054 115.700 -0.026 0.000 2.627 209 S HA 0.724 5.193 4.470 -0.002 0.000 0.283 209 S C 0.323 174.897 174.600 -0.044 0.000 1.127 209 S CA -0.597 57.585 58.200 -0.029 0.000 0.863 209 S CB 2.100 65.288 63.200 -0.020 0.000 1.121 209 S HN 0.550 nan 8.310 nan 0.000 0.479 210 V N 0.298 120.182 119.914 -0.051 0.000 3.503 210 V HA 0.523 4.642 4.120 -0.002 0.000 0.300 210 V C 1.272 177.335 176.094 -0.052 0.000 1.099 210 V CA 0.426 62.684 62.300 -0.071 0.000 1.117 210 V CB 0.593 32.368 31.823 -0.079 0.000 1.122 210 V HN 1.631 nan 8.190 nan 0.000 0.476 211 V N -0.176 119.702 119.914 -0.060 0.000 3.556 211 V HA 0.460 4.579 4.120 -0.002 0.000 0.287 211 V C 0.573 176.645 176.094 -0.035 0.000 1.422 211 V CA 0.655 62.927 62.300 -0.046 0.000 1.038 211 V CB -0.745 31.043 31.823 -0.058 0.000 0.850 211 V HN 0.941 nan 8.190 nan 0.000 0.437 212 I N -2.614 117.937 120.570 -0.031 0.000 2.785 212 I HA 0.597 4.765 4.170 -0.002 0.000 0.302 212 I C 0.872 176.994 176.117 0.009 0.000 1.069 212 I CA -0.902 60.394 61.300 -0.007 0.000 1.045 212 I CB 2.360 40.357 38.000 -0.005 0.000 1.236 212 I HN -0.051 nan 8.210 nan 0.000 0.429 213 K N 2.333 122.746 120.400 0.021 0.000 2.067 213 K HA 0.287 4.605 4.320 -0.002 0.000 0.203 213 K C -1.558 175.064 176.600 0.036 0.000 1.048 213 K CA 0.267 56.569 56.287 0.025 0.000 0.954 213 K CB -0.790 31.724 32.500 0.023 0.000 0.737 213 K HN 0.556 nan 8.250 nan 0.000 0.444 214 P HA -0.015 nan 4.420 nan 0.000 0.269 214 P C -1.145 176.196 177.300 0.068 0.000 1.215 214 P CA 0.316 63.443 63.100 0.045 0.000 0.780 214 P CB 0.612 32.338 31.700 0.042 0.000 0.898 215 K N 1.287 121.723 120.400 0.061 0.000 3.071 215 K HA -0.289 4.030 4.320 -0.002 0.000 0.265 215 K C -0.284 176.424 176.600 0.180 0.000 1.060 215 K CA 0.742 57.074 56.287 0.076 0.000 0.767 215 K CB -1.549 30.992 32.500 0.069 0.000 1.241 215 K HN 0.532 nan 8.250 nan 0.000 0.486 216 Q N -2.776 117.113 119.800 0.148 0.000 2.461 216 Q HA -0.287 4.052 4.340 -0.002 0.000 0.264 216 Q C 0.743 176.869 176.000 0.210 0.000 1.085 216 Q CA 1.541 57.460 55.803 0.194 0.000 1.006 216 Q CB -1.635 27.251 28.738 0.247 0.000 1.437 216 Q HN 0.988 nan 8.270 nan 0.000 0.514 217 G N -2.343 106.539 108.800 0.137 0.000 2.176 217 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.232 217 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.232 217 G C -0.133 174.739 174.900 -0.048 0.000 0.986 217 G CA -0.123 44.979 45.100 0.004 0.000 0.643 217 G HN 0.282 nan 8.290 nan 0.000 0.522 218 F N 1.419 121.350 119.950 -0.031 0.000 2.412 218 F HA 0.594 5.120 4.527 -0.002 0.000 0.348 218 F C 1.105 176.885 175.800 -0.032 0.000 1.102 218 F CA 0.747 58.724 58.000 -0.038 0.000 1.196 218 F CB 1.688 40.667 39.000 -0.035 0.000 1.144 218 F HN 0.379 nan 8.300 nan 0.000 0.541 219 G N 0.807 109.671 108.800 0.107 0.000 2.623 219 G HA2 0.496 4.455 3.960 -0.002 0.000 0.290 219 G HA3 0.496 4.455 3.960 -0.002 0.000 0.290 219 G C -0.977 173.942 174.900 0.031 0.000 1.437 219 G CA -0.593 44.544 45.100 0.061 0.000 0.798 219 G HN 0.835 nan 8.290 nan 0.000 0.488 220 G N -0.705 108.117 108.800 0.036 0.000 2.406 220 G HA2 0.507 4.466 3.960 -0.002 0.000 0.251 220 G HA3 0.507 4.466 3.960 -0.002 0.000 0.251 220 G C 0.000 174.913 174.900 0.022 0.000 1.271 220 G CA -0.295 44.825 45.100 0.034 0.000 0.859 220 G HN 0.587 nan 8.290 nan 0.000 0.540 221 L N 1.785 123.016 121.223 0.013 0.000 2.334 221 L HA 0.708 5.047 4.340 -0.002 0.000 0.277 221 L C 0.930 177.862 176.870 0.104 0.000 1.075 221 L CA -0.476 54.372 54.840 0.013 0.000 0.804 221 L CB 1.646 43.651 42.059 -0.090 0.000 1.174 221 L HN 0.658 nan 8.230 nan 0.000 0.438 222 G N 0.083 108.980 108.800 0.161 0.000 2.798 222 G HA2 0.725 4.684 3.960 -0.002 0.000 0.286 222 G HA3 0.725 4.684 3.960 -0.002 0.000 0.286 222 G C -0.340 174.717 174.900 0.262 0.000 1.389 222 G CA -0.209 45.004 45.100 0.187 0.000 0.894 222 G HN 0.965 nan 8.290 nan 0.000 0.488 223 G N -0.412 108.530 108.800 0.237 0.000 2.499 223 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.232 223 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.232 223 G C 1.046 176.167 174.900 0.370 0.000 1.251 223 G CA 0.469 45.780 45.100 0.351 0.000 0.917 223 G HN 0.823 nan 8.290 nan 0.000 0.580 224 R N -0.877 119.791 120.500 0.280 0.000 2.127 224 R HA -0.086 4.253 4.340 -0.002 0.000 0.238 224 R C 2.373 178.702 176.300 0.047 0.000 1.134 224 R CA 2.123 58.255 56.100 0.053 0.000 0.975 224 R CB -0.408 29.762 30.300 -0.217 0.000 0.865 224 R HN 0.557 nan 8.270 nan 0.000 0.447 225 Y N 0.248 120.609 120.300 0.103 0.000 2.241 225 Y HA -0.210 4.339 4.550 -0.002 0.000 0.286 225 Y C 2.297 178.263 175.900 0.110 0.000 1.166 225 Y CA 1.545 59.697 58.100 0.086 0.000 1.203 225 Y CB -0.315 38.188 38.460 0.072 0.000 0.977 225 Y HN 0.006 nan 8.280 nan 0.000 0.529 226 V N -2.976 117.111 119.914 0.288 0.000 3.578 226 V HA 0.116 4.235 4.120 -0.002 0.000 0.290 226 V C 1.704 177.915 176.094 0.196 0.000 1.376 226 V CA 0.143 62.582 62.300 0.232 0.000 1.083 226 V CB -0.313 31.636 31.823 0.209 0.000 0.911 226 V HN 0.233 nan 8.190 nan 0.000 0.433 227 L N 1.860 123.200 121.223 0.195 0.000 1.994 227 L HA 0.127 4.466 4.340 -0.002 0.000 0.208 227 L C -0.088 176.863 176.870 0.136 0.000 1.071 227 L CA 2.592 57.544 54.840 0.187 0.000 0.745 227 L CB -1.658 40.520 42.059 0.198 0.000 0.892 227 L HN 0.262 nan 8.230 nan 0.000 0.431 228 P HA -0.108 nan 4.420 nan 0.000 0.216 228 P C 1.554 178.926 177.300 0.119 0.000 1.150 228 P CA 1.788 64.957 63.100 0.116 0.000 0.837 228 P CB -0.166 31.609 31.700 0.125 0.000 0.786 229 T N -0.771 113.870 114.554 0.145 0.000 2.777 229 T HA -0.089 4.260 4.350 -0.002 0.000 0.266 229 T C 1.896 176.638 174.700 0.070 0.000 1.040 229 T CA 1.528 63.710 62.100 0.136 0.000 1.141 229 T CB -0.886 68.093 68.868 0.186 0.000 0.868 229 T HN 0.037 nan 8.240 nan 0.000 0.444 230 A N 1.514 124.368 122.820 0.057 0.000 1.858 230 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 230 A C 2.304 179.828 177.584 -0.101 0.000 1.190 230 A CA 1.284 53.315 52.037 -0.011 0.000 0.617 230 A CB -0.959 18.046 19.000 0.009 0.000 0.827 230 A HN 0.467 nan 8.150 nan 0.000 0.443 231 L N -0.703 120.457 121.223 -0.104 0.000 2.042 231 L HA -0.252 4.087 4.340 -0.002 0.000 0.210 231 L C 3.124 179.948 176.870 -0.076 0.000 1.076 231 L CA 1.189 55.953 54.840 -0.127 0.000 0.749 231 L CB -0.723 41.304 42.059 -0.052 0.000 0.893 231 L HN 0.459 nan 8.230 nan 0.000 0.432 232 A N 0.256 123.071 122.820 -0.008 0.000 1.883 232 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 232 A C 2.131 179.629 177.584 -0.143 0.000 1.186 232 A CA 2.149 54.186 52.037 -0.000 0.000 0.624 232 A CB -0.706 18.392 19.000 0.164 0.000 0.822 232 A HN 0.501 nan 8.150 nan 0.000 0.444 233 N N -0.331 118.346 118.700 -0.038 0.000 2.106 233 N HA -0.085 4.654 4.740 -0.002 0.000 0.188 233 N C 1.824 177.365 175.510 0.051 0.000 1.029 233 N CA 1.562 54.623 53.050 0.017 0.000 0.848 233 N CB -0.310 38.300 38.487 0.205 0.000 1.007 233 N HN 0.518 nan 8.380 nan 0.000 0.423 234 I N 1.526 122.090 120.570 -0.010 0.000 2.118 234 I HA -0.321 3.848 4.170 -0.002 0.000 0.241 234 I C 2.206 178.315 176.117 -0.013 0.000 1.070 234 I CA 1.350 62.641 61.300 -0.014 0.000 1.327 234 I CB -0.340 37.580 38.000 -0.133 0.000 1.034 234 I HN 0.142 nan 8.210 nan 0.000 0.405 235 N N 0.570 119.209 118.700 -0.102 0.000 2.216 235 N HA -0.103 4.636 4.740 -0.002 0.000 0.183 235 N C 1.773 177.184 175.510 -0.166 0.000 1.017 235 N CA 1.355 54.350 53.050 -0.092 0.000 0.861 235 N CB -0.088 38.333 38.487 -0.109 0.000 0.986 235 N HN 0.333 nan 8.380 nan 0.000 0.428 236 A N -0.349 122.209 122.820 -0.437 0.000 1.883 236 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 236 A C 1.871 179.066 177.584 -0.648 0.000 1.186 236 A CA 1.257 52.795 52.037 -0.831 0.000 0.624 236 A CB -1.049 16.790 19.000 -1.935 0.000 0.822 236 A HN 0.381 nan 8.150 nan 0.000 0.444 237 F N -2.351 117.432 119.950 -0.279 0.000 2.293 237 F HA -0.013 4.512 4.527 -0.002 0.000 0.297 237 F C 2.109 177.866 175.800 -0.073 0.000 1.089 237 F CA 0.998 58.914 58.000 -0.140 0.000 1.377 237 F CB -0.673 38.285 39.000 -0.071 0.000 1.051 237 F HN 0.402 nan 8.300 nan 0.000 0.511 238 Y N 1.398 121.695 120.300 -0.005 0.000 2.165 238 Y HA -0.255 4.294 4.550 -0.002 0.000 0.286 238 Y C 2.426 178.284 175.900 -0.070 0.000 1.155 238 Y CA 1.681 59.760 58.100 -0.035 0.000 1.164 238 Y CB -0.348 38.076 38.460 -0.059 0.000 0.978 238 Y HN -0.105 nan 8.280 nan 0.000 0.513 239 R N -0.438 120.004 120.500 -0.097 0.000 2.073 239 R HA -0.055 4.284 4.340 -0.002 0.000 0.229 239 R C 2.272 178.449 176.300 -0.204 0.000 1.120 239 R CA 1.666 57.658 56.100 -0.180 0.000 0.967 239 R CB -0.214 30.003 30.300 -0.140 0.000 0.862 239 R HN 0.295 nan 8.270 nan 0.000 0.436 240 R N -0.799 119.578 120.500 -0.204 0.000 2.246 240 R HA 0.128 4.466 4.340 -0.002 0.000 0.199 240 R C 0.247 176.485 176.300 -0.103 0.000 0.984 240 R CA 0.270 56.264 56.100 -0.177 0.000 1.015 240 R CB 0.525 30.672 30.300 -0.254 0.000 0.930 240 R HN 0.107 nan 8.270 nan 0.000 0.475 241 C N 1.815 121.071 119.300 -0.073 0.000 3.273 241 C HA 0.276 4.735 4.460 -0.002 0.000 0.227 241 C C -1.446 173.485 174.990 -0.099 0.000 1.409 241 C CA -1.304 57.691 59.018 -0.037 0.000 1.516 241 C CB 0.920 28.692 27.740 0.054 0.000 1.853 241 C HN 0.262 nan 8.230 nan 0.000 0.472 242 P HA -0.036 nan 4.420 nan 0.000 0.226 242 P C 1.400 178.628 177.300 -0.120 0.000 1.153 242 P CA 1.264 64.249 63.100 -0.192 0.000 0.777 242 P CB 0.225 31.819 31.700 -0.177 0.000 0.794 243 G N -0.358 108.396 108.800 -0.077 0.000 2.848 243 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.208 243 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.208 243 G C 0.550 175.433 174.900 -0.028 0.000 1.152 243 G CA 0.056 45.127 45.100 -0.047 0.000 0.789 243 G HN 0.300 nan 8.290 nan 0.000 0.531 244 K N -0.333 120.050 120.400 -0.029 0.000 2.395 244 K HA 0.573 4.891 4.320 -0.002 0.000 0.247 244 K C -0.891 175.733 176.600 0.040 0.000 0.973 244 K CA -0.857 55.430 56.287 -0.001 0.000 0.828 244 K CB 2.372 34.858 32.500 -0.023 0.000 1.272 244 K HN -0.060 nan 8.250 nan 0.000 0.439 245 L N 2.201 123.477 121.223 0.089 0.000 2.375 245 L HA 0.362 4.700 4.340 -0.002 0.000 0.271 245 L C -0.185 176.784 176.870 0.165 0.000 1.107 245 L CA -0.796 54.140 54.840 0.161 0.000 0.806 245 L CB 0.410 42.611 42.059 0.237 0.000 1.146 245 L HN 0.317 nan 8.230 nan 0.000 0.447 246 I N 2.135 122.843 120.570 0.231 0.000 2.404 246 I HA 0.350 4.519 4.170 -0.002 0.000 0.293 246 I C -0.451 175.892 176.117 0.376 0.000 0.992 246 I CA -0.338 61.092 61.300 0.215 0.000 1.149 246 I CB 1.350 39.464 38.000 0.190 0.000 1.315 246 I HN 0.243 nan 8.210 nan 0.000 0.446 247 F N 3.340 123.297 119.950 0.011 0.000 2.420 247 F HA 0.597 5.123 4.527 -0.002 0.000 0.342 247 F C 1.002 176.790 175.800 -0.020 0.000 1.113 247 F CA -1.325 56.635 58.000 -0.067 0.000 1.059 247 F CB 1.552 40.474 39.000 -0.130 0.000 1.128 247 F HN 0.454 nan 8.300 nan 0.000 0.475 248 G N 1.092 109.996 108.800 0.173 0.000 2.420 248 G HA2 0.450 4.409 3.960 -0.002 0.000 0.284 248 G HA3 0.450 4.409 3.960 -0.002 0.000 0.284 248 G C -1.401 173.669 174.900 0.284 0.000 1.177 248 G CA -0.364 44.868 45.100 0.219 0.000 0.841 248 G HN 0.828 nan 8.290 nan 0.000 0.527 249 C N 0.920 120.389 119.300 0.282 0.000 2.752 249 C HA 0.875 5.334 4.460 -0.002 0.000 0.360 249 C C -0.038 175.117 174.990 0.274 0.000 1.081 249 C CA 0.622 59.791 59.018 0.252 0.000 1.272 249 C CB 0.358 28.178 27.740 0.134 0.000 1.754 249 C HN 1.954 nan 8.230 nan 0.000 0.483 250 G N 3.522 112.492 108.800 0.283 0.000 2.693 250 G HA2 0.499 4.457 3.960 -0.002 0.000 0.290 250 G HA3 0.499 4.457 3.960 -0.002 0.000 0.290 250 G C 0.509 175.577 174.900 0.281 0.000 1.378 250 G CA 0.541 45.778 45.100 0.229 0.000 1.120 250 G HN 2.513 nan 8.290 nan 0.000 0.609 251 G N -0.651 108.263 108.800 0.191 0.000 2.143 251 G HA2 0.015 3.973 3.960 -0.002 0.000 0.248 251 G HA3 0.015 3.973 3.960 -0.002 0.000 0.248 251 G C 0.473 175.508 174.900 0.225 0.000 0.991 251 G CA 0.599 45.852 45.100 0.256 0.000 0.689 251 G HN 1.806 nan 8.290 nan 0.000 0.522 252 V N 0.522 120.439 119.914 0.006 0.000 2.389 252 V HA 0.495 4.613 4.120 -0.002 0.000 0.264 252 V C 0.844 176.856 176.094 -0.137 0.000 1.049 252 V CA 0.083 62.354 62.300 -0.049 0.000 0.932 252 V CB 0.706 32.431 31.823 -0.164 0.000 1.011 252 V HN 0.326 nan 8.190 nan 0.000 0.475 253 Y N 2.220 122.502 120.300 -0.030 0.000 2.423 253 Y HA 0.201 4.750 4.550 -0.002 0.000 0.257 253 Y C 1.337 177.194 175.900 -0.072 0.000 1.087 253 Y CA 0.229 58.294 58.100 -0.057 0.000 1.258 253 Y CB 0.921 39.358 38.460 -0.038 0.000 1.237 253 Y HN 0.701 nan 8.280 nan 0.000 0.517 254 T N -3.942 110.683 114.554 0.119 0.000 2.883 254 T HA 0.490 4.839 4.350 -0.002 0.000 0.296 254 T C 1.298 176.049 174.700 0.086 0.000 1.117 254 T CA -0.261 61.877 62.100 0.063 0.000 1.006 254 T CB 1.410 70.319 68.868 0.068 0.000 1.191 254 T HN 0.076 nan 8.240 nan 0.000 0.508 255 G N -0.086 108.762 108.800 0.081 0.000 2.442 255 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 255 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 255 G C 1.101 176.123 174.900 0.203 0.000 1.141 255 G CA 1.206 46.411 45.100 0.175 0.000 0.763 255 G HN 0.945 nan 8.290 nan 0.000 0.554 256 E N 0.410 120.690 120.200 0.134 0.000 2.077 256 E HA -0.153 4.195 4.350 -0.002 0.000 0.193 256 E C 1.902 178.643 176.600 0.234 0.000 0.989 256 E CA 1.249 57.739 56.400 0.149 0.000 0.800 256 E CB -0.057 29.684 29.700 0.069 0.000 0.746 256 E HN 0.303 nan 8.360 nan 0.000 0.452 257 D N 0.426 120.938 120.400 0.186 0.000 2.104 257 D HA -0.198 4.441 4.640 -0.002 0.000 0.194 257 D C 1.857 178.268 176.300 0.186 0.000 0.994 257 D CA 1.526 55.640 54.000 0.190 0.000 0.830 257 D CB -0.445 40.449 40.800 0.157 0.000 0.959 257 D HN 0.331 nan 8.370 nan 0.000 0.452 258 A N 0.510 123.440 122.820 0.182 0.000 1.902 258 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 258 A C 2.127 179.839 177.584 0.213 0.000 1.181 258 A CA 1.101 53.231 52.037 0.156 0.000 0.623 258 A CB -1.055 18.154 19.000 0.348 0.000 0.818 258 A HN 0.249 nan 8.150 nan 0.000 0.443 259 F N 0.838 120.877 119.950 0.147 0.000 2.091 259 F HA -0.214 4.312 4.527 -0.002 0.000 0.299 259 F C 1.901 177.802 175.800 0.169 0.000 1.103 259 F CA 1.917 60.013 58.000 0.161 0.000 1.228 259 F CB -0.284 38.740 39.000 0.040 0.000 0.984 259 F HN 0.161 nan 8.300 nan 0.000 0.477 260 L N -0.648 120.685 121.223 0.184 0.000 2.042 260 L HA -0.287 4.052 4.340 -0.002 0.000 0.210 260 L C 2.645 179.547 176.870 0.053 0.000 1.076 260 L CA 1.704 56.597 54.840 0.089 0.000 0.749 260 L CB -1.229 40.946 42.059 0.194 0.000 0.893 260 L HN 0.271 nan 8.230 nan 0.000 0.432 261 H N -0.739 118.314 119.070 -0.028 0.000 2.319 261 H HA -0.168 4.387 4.556 -0.002 0.000 0.299 261 H C 2.366 177.600 175.328 -0.157 0.000 1.092 261 H CA 1.772 57.781 56.048 -0.065 0.000 1.302 261 H CB 0.153 29.894 29.762 -0.036 0.000 1.373 261 H HN 0.150 nan 8.280 nan 0.000 0.497 262 V N 0.922 120.804 119.914 -0.053 0.000 2.358 262 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 262 V C 2.565 178.468 176.094 -0.318 0.000 1.047 262 V CA 1.129 63.294 62.300 -0.225 0.000 1.035 262 V CB -0.544 31.126 31.823 -0.254 0.000 0.658 262 V HN 0.198 nan 8.190 nan 0.000 0.452 263 L N 0.904 121.959 121.223 -0.280 0.000 2.081 263 L HA -0.153 4.186 4.340 -0.002 0.000 0.212 263 L C 2.424 179.126 176.870 -0.279 0.000 1.080 263 L CA 2.351 57.025 54.840 -0.276 0.000 0.754 263 L CB -0.963 40.886 42.059 -0.350 0.000 0.893 263 L HN 0.284 nan 8.230 nan 0.000 0.433 264 A N -1.858 120.809 122.820 -0.255 0.000 2.066 264 A HA 0.292 4.611 4.320 -0.002 0.000 0.218 264 A C 1.802 179.115 177.584 -0.452 0.000 1.157 264 A CA 1.225 53.105 52.037 -0.262 0.000 0.670 264 A CB -0.533 18.351 19.000 -0.193 0.000 0.804 264 A HN 0.710 nan 8.150 nan 0.000 0.453 265 G N -3.021 105.439 108.800 -0.567 0.000 2.370 265 G HA2 0.276 4.235 3.960 -0.002 0.000 0.174 265 G HA3 0.276 4.235 3.960 -0.002 0.000 0.174 265 G C 0.296 174.960 174.900 -0.393 0.000 1.002 265 G CA -0.007 44.534 45.100 -0.932 0.000 0.730 265 G HN 1.314 nan 8.290 nan 0.000 0.497 266 A N 0.725 123.402 122.820 -0.238 0.000 2.488 266 A HA 0.714 5.033 4.320 -0.002 0.000 0.249 266 A C 1.400 178.888 177.584 -0.160 0.000 1.083 266 A CA 1.276 53.247 52.037 -0.110 0.000 0.768 266 A CB 0.597 19.570 19.000 -0.044 0.000 1.017 266 A HN 0.701 nan 8.150 nan 0.000 0.496 267 S N 1.573 117.212 115.700 -0.102 0.000 2.371 267 S HA 0.128 4.597 4.470 -0.002 0.000 0.219 267 S C 0.853 175.197 174.600 -0.426 0.000 1.040 267 S CA 0.584 58.665 58.200 -0.200 0.000 0.958 267 S CB -0.137 63.026 63.200 -0.061 0.000 0.860 267 S HN 0.736 nan 8.310 nan 0.000 0.487 268 M N 1.486 120.694 119.600 -0.653 0.000 2.598 268 M HA 0.513 4.992 4.480 -0.002 0.000 0.317 268 M C -0.953 175.049 176.300 -0.497 0.000 1.201 268 M CA -0.545 54.242 55.300 -0.855 0.000 0.971 268 M CB 1.418 33.038 32.600 -1.634 0.000 1.657 268 M HN -0.142 nan 8.290 nan 0.000 0.470 269 V N 2.140 121.796 119.914 -0.430 0.000 2.482 269 V HA 0.345 4.464 4.120 -0.002 0.000 0.295 269 V C -0.434 175.616 176.094 -0.073 0.000 1.026 269 V CA -0.810 61.358 62.300 -0.219 0.000 0.856 269 V CB 1.696 33.326 31.823 -0.320 0.000 1.001 269 V HN 0.781 nan 8.190 nan 0.000 0.424 270 Q N 2.948 122.745 119.800 -0.005 0.000 2.222 270 Q HA 0.746 5.084 4.340 -0.002 0.000 0.252 270 Q C -1.113 174.937 176.000 0.084 0.000 0.926 270 Q CA -0.733 55.103 55.803 0.056 0.000 0.899 270 Q CB 2.826 31.587 28.738 0.038 0.000 1.250 270 Q HN 0.558 nan 8.270 nan 0.000 0.441 271 V N 1.507 121.494 119.914 0.123 0.000 2.443 271 V HA 0.433 4.552 4.120 -0.002 0.000 0.293 271 V C 0.327 176.424 176.094 0.006 0.000 1.021 271 V CA -0.330 61.989 62.300 0.032 0.000 0.848 271 V CB 1.184 33.006 31.823 -0.003 0.000 0.998 271 V HN 1.041 nan 8.190 nan 0.000 0.424 272 G N 2.486 111.261 108.800 -0.042 0.000 2.534 272 G HA2 0.064 4.022 3.960 -0.002 0.000 0.224 272 G HA3 0.064 4.022 3.960 -0.002 0.000 0.224 272 G C 1.255 176.115 174.900 -0.067 0.000 1.822 272 G CA 1.055 46.141 45.100 -0.024 0.000 0.805 272 G HN 0.511 nan 8.290 nan 0.000 0.649 273 T N 2.175 116.699 114.554 -0.051 0.000 2.653 273 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 273 T C 2.675 177.292 174.700 -0.138 0.000 1.035 273 T CA 2.272 64.364 62.100 -0.013 0.000 1.154 273 T CB -0.555 68.342 68.868 0.048 0.000 0.862 273 T HN 0.417 nan 8.240 nan 0.000 0.441 274 A N 0.962 123.535 122.820 -0.412 0.000 1.933 274 A HA -0.008 4.311 4.320 -0.002 0.000 0.218 274 A C 2.260 179.699 177.584 -0.243 0.000 1.175 274 A CA 1.473 53.249 52.037 -0.436 0.000 0.628 274 A CB -0.727 17.849 19.000 -0.705 0.000 0.814 274 A HN 0.437 nan 8.150 nan 0.000 0.444 275 L N -0.469 120.605 121.223 -0.248 0.000 2.056 275 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 275 L C 2.409 179.202 176.870 -0.127 0.000 1.078 275 L CA 2.745 57.453 54.840 -0.220 0.000 0.749 275 L CB -0.828 41.125 42.059 -0.177 0.000 0.901 275 L HN 0.441 nan 8.230 nan 0.000 0.433 276 Q N -0.131 119.608 119.800 -0.103 0.000 2.112 276 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 276 Q C 2.039 178.001 176.000 -0.064 0.000 0.987 276 Q CA 2.126 57.863 55.803 -0.110 0.000 0.858 276 Q CB -0.214 28.429 28.738 -0.159 0.000 0.905 276 Q HN 0.569 nan 8.270 nan 0.000 0.420 277 E N -0.293 119.897 120.200 -0.017 0.000 2.158 277 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 277 E C 1.427 178.019 176.600 -0.013 0.000 0.982 277 E CA 1.062 57.475 56.400 0.022 0.000 0.823 277 E CB 0.076 29.821 29.700 0.076 0.000 0.766 277 E HN 0.637 nan 8.360 nan 0.000 0.468 278 E N -0.273 119.894 120.200 -0.056 0.000 2.340 278 E HA 0.185 4.533 4.350 -0.002 0.000 0.198 278 E C 0.454 177.008 176.600 -0.076 0.000 0.961 278 E CA 0.579 56.937 56.400 -0.070 0.000 0.905 278 E CB 0.514 30.148 29.700 -0.110 0.000 0.884 278 E HN 0.157 nan 8.360 nan 0.000 0.491 279 G N 0.869 109.619 108.800 -0.083 0.000 2.795 279 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.664 279 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.664 279 G C -2.119 172.738 174.900 -0.070 0.000 1.381 279 G CA -0.366 44.701 45.100 -0.055 0.000 0.853 279 G HN 0.079 nan 8.290 nan 0.000 0.545 280 P HA -0.039 nan 4.420 nan 0.000 0.228 280 P C 2.037 179.391 177.300 0.090 0.000 1.151 280 P CA 1.886 65.061 63.100 0.126 0.000 0.770 280 P CB -0.056 31.751 31.700 0.178 0.000 0.786 281 S N -0.761 114.940 115.700 0.002 0.000 2.469 281 S HA -0.178 4.290 4.470 -0.002 0.000 0.238 281 S C 1.878 176.421 174.600 -0.095 0.000 0.998 281 S CA 0.580 58.770 58.200 -0.017 0.000 0.957 281 S CB -1.590 61.596 63.200 -0.023 0.000 0.764 281 S HN 0.144 nan 8.310 nan 0.000 0.514 282 I N 0.007 120.437 120.570 -0.232 0.000 2.335 282 I HA -0.167 4.002 4.170 -0.002 0.000 0.251 282 I C 1.572 177.411 176.117 -0.464 0.000 1.129 282 I CA 1.425 62.492 61.300 -0.389 0.000 1.402 282 I CB -0.176 37.490 38.000 -0.557 0.000 1.069 282 I HN 0.231 nan 8.210 nan 0.000 0.424 283 F N 1.012 120.868 119.950 -0.155 0.000 2.234 283 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 283 F C 2.431 178.131 175.800 -0.166 0.000 1.087 283 F CA 1.316 59.194 58.000 -0.203 0.000 1.340 283 F CB -0.604 38.340 39.000 -0.092 0.000 1.031 283 F HN 0.096 nan 8.300 nan 0.000 0.500 284 E N 0.156 120.379 120.200 0.038 0.000 2.072 284 E HA -0.189 4.159 4.350 -0.002 0.000 0.191 284 E C 2.411 178.989 176.600 -0.035 0.000 0.985 284 E CA 0.873 57.283 56.400 0.018 0.000 0.801 284 E CB -0.037 29.677 29.700 0.023 0.000 0.750 284 E HN 0.217 nan 8.360 nan 0.000 0.452 285 R N 0.171 120.618 120.500 -0.088 0.000 2.075 285 R HA -0.109 4.229 4.340 -0.002 0.000 0.232 285 R C 2.235 178.452 176.300 -0.139 0.000 1.126 285 R CA 1.135 57.175 56.100 -0.100 0.000 0.963 285 R CB -0.194 30.037 30.300 -0.114 0.000 0.858 285 R HN 0.203 nan 8.270 nan 0.000 0.435 286 L N 0.401 121.456 121.223 -0.280 0.000 2.056 286 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 286 L C 2.678 179.402 176.870 -0.242 0.000 1.078 286 L CA 1.880 56.451 54.840 -0.449 0.000 0.749 286 L CB -0.727 40.676 42.059 -1.093 0.000 0.901 286 L HN 0.462 nan 8.230 nan 0.000 0.433 287 T N -3.023 111.465 114.554 -0.111 0.000 2.708 287 T HA -0.181 4.168 4.350 -0.002 0.000 0.266 287 T C 2.076 176.854 174.700 0.130 0.000 1.037 287 T CA 1.371 63.572 62.100 0.169 0.000 1.146 287 T CB -0.668 68.311 68.868 0.184 0.000 0.865 287 T HN 0.447 nan 8.240 nan 0.000 0.435 288 S N 1.879 117.614 115.700 0.057 0.000 2.383 288 S HA -0.121 4.347 4.470 -0.002 0.000 0.227 288 S C 2.035 176.665 174.600 0.049 0.000 1.026 288 S CA 1.080 59.309 58.200 0.049 0.000 0.981 288 S CB -0.613 62.601 63.200 0.023 0.000 0.818 288 S HN 0.670 nan 8.310 nan 0.000 0.472 289 E N 0.771 120.991 120.200 0.033 0.000 2.072 289 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 289 E C 2.053 178.703 176.600 0.084 0.000 0.985 289 E CA 1.136 57.559 56.400 0.037 0.000 0.801 289 E CB -0.294 29.414 29.700 0.013 0.000 0.750 289 E HN 0.423 nan 8.360 nan 0.000 0.452 290 L N 0.989 122.310 121.223 0.163 0.000 2.056 290 L HA -0.127 4.211 4.340 -0.002 0.000 0.207 290 L C 2.009 178.986 176.870 0.178 0.000 1.078 290 L CA 1.433 56.413 54.840 0.234 0.000 0.749 290 L CB -0.333 41.964 42.059 0.396 0.000 0.901 290 L HN 0.105 nan 8.230 nan 0.000 0.433 291 L N -0.643 120.674 121.223 0.157 0.000 2.079 291 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 291 L C 2.479 179.393 176.870 0.074 0.000 1.081 291 L CA 1.327 56.240 54.840 0.122 0.000 0.752 291 L CB -1.262 40.862 42.059 0.108 0.000 0.896 291 L HN 0.467 nan 8.230 nan 0.000 0.433 292 G N -0.777 108.052 108.800 0.048 0.000 2.402 292 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.216 292 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.216 292 G C 1.607 176.492 174.900 -0.025 0.000 1.162 292 G CA 0.775 45.881 45.100 0.011 0.000 0.777 292 G HN 0.170 nan 8.290 nan 0.000 0.539 293 V N 1.047 120.936 119.914 -0.041 0.000 2.287 293 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 293 V C 2.924 178.916 176.094 -0.170 0.000 1.053 293 V CA 2.278 64.485 62.300 -0.154 0.000 1.027 293 V CB -0.397 31.301 31.823 -0.208 0.000 0.646 293 V HN 0.383 nan 8.190 nan 0.000 0.447 294 M N -0.564 119.017 119.600 -0.032 0.000 2.159 294 M HA -0.139 4.339 4.480 -0.002 0.000 0.263 294 M C 2.296 178.625 176.300 0.048 0.000 1.063 294 M CA 1.970 57.317 55.300 0.079 0.000 1.110 294 M CB -0.524 32.208 32.600 0.220 0.000 1.374 294 M HN 0.409 nan 8.290 nan 0.000 0.411 295 A N 0.754 123.586 122.820 0.020 0.000 1.877 295 A HA -0.171 4.147 4.320 -0.002 0.000 0.216 295 A C 2.094 179.651 177.584 -0.046 0.000 1.186 295 A CA 1.639 53.675 52.037 -0.001 0.000 0.620 295 A CB -0.525 18.479 19.000 0.006 0.000 0.822 295 A HN 0.429 nan 8.150 nan 0.000 0.443 296 K N -0.289 120.069 120.400 -0.070 0.000 2.209 296 K HA -0.108 4.211 4.320 -0.002 0.000 0.204 296 K C 1.481 178.003 176.600 -0.130 0.000 1.048 296 K CA 1.462 57.693 56.287 -0.094 0.000 0.940 296 K CB -0.125 32.314 32.500 -0.101 0.000 0.729 296 K HN 0.394 nan 8.250 nan 0.000 0.451 297 K N 0.385 120.687 120.400 -0.164 0.000 2.374 297 K HA 0.130 4.449 4.320 -0.002 0.000 0.196 297 K C -0.346 176.028 176.600 -0.377 0.000 1.023 297 K CA -0.082 56.062 56.287 -0.239 0.000 1.103 297 K CB 0.409 32.784 32.500 -0.207 0.000 0.848 297 K HN 0.054 nan 8.250 nan 0.000 0.528 298 R N 0.087 120.446 120.500 -0.235 0.000 3.332 298 R HA -0.193 4.146 4.340 -0.002 0.000 0.263 298 R C -1.229 174.903 176.300 -0.281 0.000 1.053 298 R CA 0.458 56.430 56.100 -0.213 0.000 0.705 298 R CB -2.338 27.844 30.300 -0.197 0.000 1.166 298 R HN 0.116 nan 8.270 nan 0.000 0.427 299 Y N -0.020 120.304 120.300 0.039 0.000 2.387 299 Y HA 0.232 4.781 4.550 -0.002 0.000 0.336 299 Y C 1.664 177.644 175.900 0.133 0.000 1.067 299 Y CA -0.796 57.378 58.100 0.123 0.000 1.114 299 Y CB 1.411 39.985 38.460 0.189 0.000 1.208 299 Y HN 0.027 nan 8.280 nan 0.000 0.458 300 Q N 0.654 120.649 119.800 0.326 0.000 2.423 300 Q HA 0.126 4.464 4.340 -0.002 0.000 0.231 300 Q C -0.011 176.111 176.000 0.203 0.000 0.894 300 Q CA 0.715 56.644 55.803 0.209 0.000 0.938 300 Q CB 0.850 29.674 28.738 0.143 0.000 1.079 300 Q HN 0.799 nan 8.270 nan 0.000 0.552 301 T N -3.560 111.130 114.554 0.227 0.000 2.896 301 T HA 0.434 4.783 4.350 -0.002 0.000 0.297 301 T C 0.769 175.510 174.700 0.068 0.000 1.108 301 T CA -0.733 61.444 62.100 0.129 0.000 1.004 301 T CB 1.168 70.076 68.868 0.067 0.000 1.159 301 T HN -0.024 nan 8.240 nan 0.000 0.499 302 L N 0.305 121.463 121.223 -0.108 0.000 2.093 302 L HA -0.003 4.336 4.340 -0.002 0.000 0.208 302 L C 2.168 178.671 176.870 -0.612 0.000 1.085 302 L CA 1.163 55.702 54.840 -0.502 0.000 0.755 302 L CB -0.582 41.249 42.059 -0.380 0.000 0.904 302 L HN 0.688 nan 8.230 nan 0.000 0.435 303 D N 0.404 120.635 120.400 -0.282 0.000 2.228 303 D HA -0.210 4.428 4.640 -0.002 0.000 0.203 303 D C 2.031 178.233 176.300 -0.162 0.000 0.988 303 D CA 1.111 54.995 54.000 -0.192 0.000 0.864 303 D CB -0.014 40.742 40.800 -0.072 0.000 0.928 303 D HN 0.396 nan 8.370 nan 0.000 0.469 304 E N -1.280 118.859 120.200 -0.102 0.000 2.268 304 E HA -0.114 4.234 4.350 -0.002 0.000 0.195 304 E C 1.064 177.695 176.600 0.051 0.000 0.995 304 E CA 0.625 57.075 56.400 0.085 0.000 0.836 304 E CB 0.062 29.970 29.700 0.346 0.000 0.763 304 E HN 0.519 nan 8.360 nan 0.000 0.491 305 F N -1.892 117.881 119.950 -0.294 0.000 2.915 305 F HA 0.341 4.867 4.527 -0.002 0.000 0.347 305 F C 0.384 175.986 175.800 -0.330 0.000 1.104 305 F CA -0.854 56.915 58.000 -0.385 0.000 1.126 305 F CB -0.107 38.414 39.000 -0.798 0.000 1.145 305 F HN -0.339 nan 8.300 nan 0.000 0.541 306 R N 2.023 122.136 120.500 -0.645 0.000 2.502 306 R HA 0.343 4.682 4.340 -0.002 0.000 0.292 306 R C 1.373 177.445 176.300 -0.379 0.000 0.998 306 R CA 1.404 57.186 56.100 -0.530 0.000 1.056 306 R CB -0.014 30.019 30.300 -0.446 0.000 0.939 306 R HN 0.758 nan 8.270 nan 0.000 0.411 307 G N 3.758 112.237 108.800 -0.534 0.000 2.166 307 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.260 307 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.260 307 G C 0.394 175.170 174.900 -0.207 0.000 0.986 307 G CA 0.707 45.406 45.100 -0.668 0.000 0.683 307 G HN 0.708 nan 8.290 nan 0.000 0.527 308 K N -0.028 120.293 120.400 -0.131 0.000 2.446 308 K HA 0.374 4.693 4.320 -0.002 0.000 0.203 308 K C 1.106 177.706 176.600 0.001 0.000 1.027 308 K CA -0.026 56.252 56.287 -0.016 0.000 1.166 308 K CB 1.094 33.613 32.500 0.033 0.000 0.869 308 K HN 0.343 nan 8.250 nan 0.000 0.504 309 V N 2.276 122.165 119.914 -0.042 0.000 2.644 309 V HA -0.089 4.029 4.120 -0.002 0.000 0.305 309 V C 0.199 176.308 176.094 0.024 0.000 1.053 309 V CA 0.264 62.557 62.300 -0.013 0.000 1.186 309 V CB 0.185 31.986 31.823 -0.037 0.000 0.895 309 V HN 0.317 nan 8.190 nan 0.000 0.490 310 R N 4.718 125.244 120.500 0.044 0.000 2.265 310 R HA 0.436 4.774 4.340 -0.002 0.000 0.314 310 R C 0.197 176.525 176.300 0.048 0.000 1.053 310 R CA 0.050 56.180 56.100 0.051 0.000 0.931 310 R CB 0.867 31.203 30.300 0.060 0.000 1.024 310 R HN 0.973 nan 8.270 nan 0.000 0.457 311 T N 1.806 116.389 114.554 0.047 0.000 2.902 311 T HA 0.423 4.771 4.350 -0.002 0.000 0.280 311 T C 0.549 175.276 174.700 0.045 0.000 0.992 311 T CA -0.887 61.242 62.100 0.049 0.000 1.015 311 T CB 0.939 69.838 68.868 0.052 0.000 1.044 311 T HN 0.396 nan 8.240 nan 0.000 0.520 312 L N 0.000 121.249 121.223 0.044 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 312 L CA 0.000 54.863 54.840 0.038 0.000 0.813 312 L CB 0.000 42.081 42.059 0.036 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502