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 4gsa_1_A DATA FIRST_RESID 7 DATA SEQUENCE FKTIKSDEIF AAAQKLMPGG VSSPVRAFKS VGGQPIVFDR VKDAYAWDVD DATA SEQUENCE GNRYIDYVGT WGPAICGHAH PEVIEALKVA MEKGTSFGAP CALENVLAEM DATA SEQUENCE VNDAVPSIEM VRFVNSGTEA CMAVLRLMRA YTGRDKIIKF EGCYHGHADM DATA SEQUENCE FLVKAGSGVA TLGLPSSPGV PKKTTANTLT TPYNDLEAVK ALFAENPGEI DATA SEQUENCE AGVILEPIVG NSGFIVPDAG FLEGLREITL EHDALLVFDE VMTGFRIAYG DATA SEQUENCE GVQEKFGVTP DLTTLGKIIG GGLPVGAYGG KREIMQLVAP AGPMYQAGTL DATA SEQUENCE SGNPLAMTAG IKTLELLRQP GTYEYLDQIT KRLSDGLLAI AQETGHAACG DATA SEQUENCE GQVSGMFGFF FTEGPVHNYE DAKKSDLQKF SRFHRGMLEQ GIYLAPSQFE DATA SEQUENCE AGFTSLAHTE EDIDATLAAA RTVMSAL 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.807 175.800 0.012 0.000 0.967 7 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 7 F CB 0.000 39.004 39.000 0.006 0.000 1.145 8 K N 2.426 122.598 120.400 -0.380 0.000 2.159 8 K HA 0.796 5.122 4.320 0.010 0.000 0.266 8 K C -0.539 175.815 176.600 -0.411 0.000 0.975 8 K CA -0.174 55.940 56.287 -0.288 0.000 0.865 8 K CB 1.864 34.271 32.500 -0.154 0.000 1.087 8 K HN 0.585 nan 8.250 nan 0.000 0.446 9 T N 0.133 114.562 114.554 -0.210 0.000 3.672 9 T HA 0.248 4.604 4.350 0.010 0.000 0.296 9 T C 0.941 175.611 174.700 -0.050 0.000 0.979 9 T CA -0.521 61.495 62.100 -0.139 0.000 1.013 9 T CB -0.668 68.161 68.868 -0.065 0.000 1.184 9 T HN 0.628 nan 8.240 nan 0.000 0.477 10 I N 0.648 121.189 120.570 -0.048 0.000 2.226 10 I HA -0.080 4.096 4.170 0.010 0.000 0.245 10 I C 2.496 178.614 176.117 0.001 0.000 1.100 10 I CA 1.123 62.415 61.300 -0.014 0.000 1.374 10 I CB -0.089 37.901 38.000 -0.018 0.000 1.057 10 I HN 0.171 nan 8.210 nan 0.000 0.413 11 K N 0.636 121.032 120.400 -0.007 0.000 2.025 11 K HA -0.059 4.267 4.320 0.010 0.000 0.207 11 K C 2.278 178.896 176.600 0.031 0.000 1.049 11 K CA 1.238 57.531 56.287 0.010 0.000 0.933 11 K CB -0.421 32.082 32.500 0.004 0.000 0.714 11 K HN 0.078 nan 8.250 nan 0.000 0.438 12 S N 1.305 117.020 115.700 0.025 0.000 2.359 12 S HA -0.169 4.308 4.470 0.010 0.000 0.224 12 S C 1.312 175.954 174.600 0.070 0.000 1.035 12 S CA 1.720 59.944 58.200 0.039 0.000 1.018 12 S CB -0.423 62.782 63.200 0.009 0.000 0.876 12 S HN 0.309 nan 8.310 nan 0.000 0.448 13 D N 0.965 121.401 120.400 0.060 0.000 2.178 13 D HA -0.073 4.573 4.640 0.010 0.000 0.201 13 D C 1.978 178.346 176.300 0.114 0.000 0.980 13 D CA 0.866 54.928 54.000 0.103 0.000 0.842 13 D CB -0.243 40.601 40.800 0.073 0.000 0.948 13 D HN 0.540 nan 8.370 nan 0.000 0.472 14 E N 0.162 120.407 120.200 0.074 0.000 2.028 14 E HA -0.061 4.295 4.350 0.010 0.000 0.190 14 E C 2.390 179.028 176.600 0.064 0.000 0.984 14 E CA 0.404 56.837 56.400 0.056 0.000 0.800 14 E CB 0.026 29.747 29.700 0.035 0.000 0.758 14 E HN 0.280 nan 8.360 nan 0.000 0.448 15 I N 0.558 121.176 120.570 0.079 0.000 2.226 15 I HA -0.249 3.927 4.170 0.010 0.000 0.245 15 I C 2.338 178.527 176.117 0.120 0.000 1.100 15 I CA 0.895 62.245 61.300 0.083 0.000 1.374 15 I CB -0.226 37.825 38.000 0.085 0.000 1.057 15 I HN 0.077 nan 8.210 nan 0.000 0.413 16 F N 1.955 121.903 119.950 -0.004 0.000 2.146 16 F HA -0.127 4.406 4.527 0.010 0.000 0.298 16 F C 2.513 178.313 175.800 0.001 0.000 1.096 16 F CA 1.193 59.188 58.000 -0.008 0.000 1.275 16 F CB -0.429 38.558 39.000 -0.022 0.000 1.008 16 F HN -0.018 nan 8.300 nan 0.000 0.480 17 A N 0.225 123.032 122.820 -0.023 0.000 1.978 17 A HA -0.088 4.238 4.320 0.010 0.000 0.220 17 A C 2.368 179.870 177.584 -0.137 0.000 1.170 17 A CA 1.876 53.846 52.037 -0.112 0.000 0.636 17 A CB -1.459 17.540 19.000 -0.001 0.000 0.810 17 A HN 0.492 nan 8.150 nan 0.000 0.448 18 A N -0.445 122.326 122.820 -0.082 0.000 1.898 18 A HA 0.332 4.658 4.320 0.010 0.000 0.214 18 A C 2.452 179.977 177.584 -0.097 0.000 1.183 18 A CA 1.515 53.513 52.037 -0.066 0.000 0.622 18 A CB -0.906 18.080 19.000 -0.024 0.000 0.824 18 A HN 1.029 nan 8.150 nan 0.000 0.444 19 A N -0.342 122.405 122.820 -0.121 0.000 2.024 19 A HA -0.213 4.113 4.320 0.010 0.000 0.220 19 A C 2.002 179.472 177.584 -0.191 0.000 1.164 19 A CA 1.593 53.557 52.037 -0.122 0.000 0.643 19 A CB -0.536 18.421 19.000 -0.072 0.000 0.806 19 A HN 0.664 nan 8.150 nan 0.000 0.451 20 Q N -0.595 119.015 119.800 -0.316 0.000 2.436 20 Q HA -0.043 4.303 4.340 0.010 0.000 0.209 20 Q C 1.361 177.271 176.000 -0.150 0.000 0.965 20 Q CA 0.968 56.600 55.803 -0.285 0.000 0.910 20 Q CB -0.022 28.485 28.738 -0.384 0.000 0.980 20 Q HN 0.636 nan 8.270 nan 0.000 0.491 21 K N -0.137 120.193 120.400 -0.117 0.000 2.379 21 K HA 0.098 4.424 4.320 0.010 0.000 0.194 21 K C 1.470 178.039 176.600 -0.051 0.000 1.031 21 K CA 0.364 56.609 56.287 -0.071 0.000 1.037 21 K CB 0.564 33.030 32.500 -0.057 0.000 0.824 21 K HN 0.173 nan 8.250 nan 0.000 0.516 22 L N -0.404 120.786 121.223 -0.055 0.000 2.500 22 L HA 0.256 4.602 4.340 0.010 0.000 0.219 22 L C 0.806 177.659 176.870 -0.029 0.000 1.057 22 L CA 0.184 55.003 54.840 -0.035 0.000 0.854 22 L CB 0.198 42.240 42.059 -0.028 0.000 1.078 22 L HN 0.019 nan 8.230 nan 0.000 0.480 23 M N -0.509 119.068 119.600 -0.039 0.000 2.572 23 M HA 0.430 4.916 4.480 0.010 0.000 0.299 23 M C -2.615 173.666 176.300 -0.032 0.000 1.205 23 M CA -1.837 53.448 55.300 -0.025 0.000 0.876 23 M CB 1.991 34.584 32.600 -0.012 0.000 1.728 23 M HN -0.384 nan 8.290 nan 0.000 0.458 24 P HA 0.106 nan 4.420 nan 0.000 0.260 24 P C 0.717 178.016 177.300 -0.002 0.000 1.207 24 P CA 0.999 64.092 63.100 -0.011 0.000 0.780 24 P CB 0.077 31.775 31.700 -0.004 0.000 0.789 25 G N 3.629 112.421 108.800 -0.013 0.000 2.153 25 G HA2 -0.195 3.771 3.960 0.010 0.000 0.252 25 G HA3 -0.195 3.771 3.960 0.010 0.000 0.252 25 G C 0.940 175.842 174.900 0.003 0.000 0.994 25 G CA 0.434 45.546 45.100 0.019 0.000 0.698 25 G HN 0.965 nan 8.290 nan 0.000 0.521 26 G N -2.513 106.231 108.800 -0.093 0.000 2.212 26 G HA2 0.067 4.033 3.960 0.010 0.000 0.267 26 G HA3 0.067 4.033 3.960 0.010 0.000 0.267 26 G C 0.822 175.781 174.900 0.098 0.000 1.002 26 G CA 1.723 46.748 45.100 -0.125 0.000 0.729 26 G HN 2.360 nan 8.290 nan 0.000 0.517 27 V N -4.643 115.336 119.914 0.109 0.000 3.102 27 V HA 0.889 5.015 4.120 0.010 0.000 0.312 27 V C 0.830 176.954 176.094 0.049 0.000 1.135 27 V CA 0.184 62.553 62.300 0.115 0.000 1.022 27 V CB 1.589 33.499 31.823 0.145 0.000 1.056 27 V HN 0.131 nan 8.190 nan 0.000 0.436 28 S N 0.507 116.227 115.700 0.033 0.000 2.524 28 S HA 0.280 4.756 4.470 0.010 0.000 0.216 28 S C 0.660 175.245 174.600 -0.026 0.000 0.987 28 S CA 0.833 59.036 58.200 0.006 0.000 0.909 28 S CB 0.018 63.225 63.200 0.011 0.000 0.781 28 S HN 0.970 nan 8.310 nan 0.000 0.521 29 S N 0.198 115.876 115.700 -0.037 0.000 2.566 29 S HA 0.417 4.893 4.470 0.010 0.000 0.273 29 S C -2.571 171.980 174.600 -0.081 0.000 1.157 29 S CA -1.277 56.865 58.200 -0.096 0.000 0.938 29 S CB 1.452 64.555 63.200 -0.162 0.000 1.087 29 S HN -0.178 nan 8.310 nan 0.000 0.474 30 P HA -0.120 nan 4.420 nan 0.000 0.218 30 P C 1.506 178.771 177.300 -0.058 0.000 1.146 30 P CA 1.241 64.307 63.100 -0.056 0.000 0.813 30 P CB -0.079 31.575 31.700 -0.077 0.000 0.778 31 V N -2.417 117.396 119.914 -0.169 0.000 2.809 31 V HA -0.084 4.043 4.120 0.010 0.000 0.256 31 V C 1.862 177.980 176.094 0.039 0.000 1.080 31 V CA 1.264 63.451 62.300 -0.188 0.000 1.102 31 V CB -1.220 30.229 31.823 -0.623 0.000 0.705 31 V HN 0.014 nan 8.190 nan 0.000 0.475 32 R N 1.264 121.807 120.500 0.072 0.000 2.323 32 R HA 0.408 4.754 4.340 0.010 0.000 0.198 32 R C 1.015 177.487 176.300 0.286 0.000 0.988 32 R CA 0.565 56.812 56.100 0.243 0.000 1.041 32 R CB -0.152 30.238 30.300 0.151 0.000 0.926 32 R HN 0.616 nan 8.270 nan 0.000 0.476 33 A N 0.576 123.537 122.820 0.235 0.000 2.366 33 A HA 0.242 4.568 4.320 0.010 0.000 0.272 33 A C -0.227 177.586 177.584 0.383 0.000 1.135 33 A CA -0.352 51.840 52.037 0.260 0.000 0.804 33 A CB 0.127 19.244 19.000 0.195 0.000 1.064 33 A HN 0.156 nan 8.150 nan 0.000 0.499 34 F N 1.642 121.594 119.950 0.004 0.000 2.696 34 F HA 0.150 4.683 4.527 0.010 0.000 0.296 34 F C 1.689 177.516 175.800 0.044 0.000 1.181 34 F CA -0.259 57.750 58.000 0.016 0.000 1.411 34 F CB -0.042 38.954 39.000 -0.007 0.000 1.014 34 F HN 0.608 nan 8.300 nan 0.000 0.512 35 K N -0.163 120.360 120.400 0.205 0.000 2.152 35 K HA -0.134 4.192 4.320 0.010 0.000 0.206 35 K C 2.032 178.701 176.600 0.115 0.000 1.048 35 K CA 1.617 57.996 56.287 0.153 0.000 0.933 35 K CB -0.256 32.324 32.500 0.133 0.000 0.721 35 K HN 0.383 nan 8.250 nan 0.000 0.447 36 S N -0.668 115.083 115.700 0.086 0.000 2.497 36 S HA 0.032 4.508 4.470 0.010 0.000 0.218 36 S C 1.679 176.315 174.600 0.060 0.000 1.023 36 S CA -0.094 58.150 58.200 0.073 0.000 0.913 36 S CB 0.346 63.587 63.200 0.069 0.000 0.800 36 S HN 0.009 nan 8.310 nan 0.000 0.505 37 V N 2.031 121.946 119.914 0.002 0.000 3.649 37 V HA 0.446 4.573 4.120 0.010 0.000 0.275 37 V C 0.857 176.977 176.094 0.043 0.000 1.281 37 V CA 0.750 63.027 62.300 -0.039 0.000 1.143 37 V CB -0.697 30.917 31.823 -0.348 0.000 0.892 37 V HN 0.866 nan 8.190 nan 0.000 0.441 38 G N -0.208 108.652 108.800 0.100 0.000 3.129 38 G HA2 0.388 4.355 3.960 0.010 0.000 0.686 38 G HA3 0.388 4.355 3.960 0.010 0.000 0.686 38 G C 0.420 175.443 174.900 0.205 0.000 0.989 38 G CA -0.186 44.995 45.100 0.136 0.000 0.810 38 G HN 1.859 nan 8.290 nan 0.000 0.539 39 G N 1.329 110.246 108.800 0.194 0.000 2.548 39 G HA2 0.312 4.278 3.960 0.010 0.000 0.208 39 G HA3 0.312 4.278 3.960 0.010 0.000 0.208 39 G C -0.290 174.718 174.900 0.180 0.000 1.308 39 G CA 0.472 45.691 45.100 0.198 0.000 0.924 39 G HN 1.476 nan 8.290 nan 0.000 0.540 40 Q N 0.312 120.143 119.800 0.052 0.000 2.297 40 Q HA 0.630 4.976 4.340 0.010 0.000 0.269 40 Q C -2.399 173.195 176.000 -0.677 0.000 1.051 40 Q CA -1.620 54.019 55.803 -0.274 0.000 0.869 40 Q CB 1.920 30.530 28.738 -0.212 0.000 1.346 40 Q HN 0.462 nan 8.270 nan 0.000 0.457 41 P HA 0.088 nan 4.420 nan 0.000 0.274 41 P C -0.946 175.887 177.300 -0.780 0.000 1.246 41 P CA -0.228 61.919 63.100 -1.587 0.000 0.795 41 P CB 0.569 31.618 31.700 -1.084 0.000 1.006 42 I N 1.722 121.988 120.570 -0.506 0.000 2.315 42 I HA 0.126 4.302 4.170 0.010 0.000 0.291 42 I C -0.098 176.041 176.117 0.035 0.000 1.006 42 I CA -0.593 60.671 61.300 -0.059 0.000 1.265 42 I CB 0.934 39.048 38.000 0.190 0.000 1.387 42 I HN 0.020 nan 8.210 nan 0.000 0.475 43 V N 7.379 127.338 119.914 0.074 0.000 2.427 43 V HA 0.164 4.291 4.120 0.010 0.000 0.268 43 V C 0.398 176.668 176.094 0.294 0.000 1.046 43 V CA -0.347 62.029 62.300 0.126 0.000 0.970 43 V CB 0.117 31.996 31.823 0.092 0.000 1.001 43 V HN 0.292 nan 8.190 nan 0.000 0.476 44 F N 3.210 123.149 119.950 -0.017 0.000 2.440 44 F HA 0.232 4.765 4.527 0.010 0.000 0.323 44 F C 1.139 176.956 175.800 0.029 0.000 1.192 44 F CA -0.605 57.391 58.000 -0.008 0.000 1.252 44 F CB 0.714 39.686 39.000 -0.047 0.000 1.214 44 F HN 0.606 nan 8.300 nan 0.000 0.578 45 D N -0.922 119.595 120.400 0.195 0.000 2.766 45 D HA 0.164 4.810 4.640 0.010 0.000 0.284 45 D C -0.297 176.064 176.300 0.101 0.000 1.050 45 D CA 0.265 54.336 54.000 0.119 0.000 0.945 45 D CB 0.731 41.574 40.800 0.072 0.000 1.272 45 D HN 0.540 nan 8.370 nan 0.000 0.482 46 R N -0.684 119.889 120.500 0.120 0.000 2.712 46 R HA 0.583 4.929 4.340 0.010 0.000 0.272 46 R C -1.690 174.732 176.300 0.203 0.000 1.032 46 R CA -0.996 55.172 56.100 0.113 0.000 0.874 46 R CB 1.362 31.664 30.300 0.004 0.000 1.256 46 R HN -0.058 nan 8.270 nan 0.000 0.468 47 V N -1.892 118.111 119.914 0.148 0.000 2.925 47 V HA 0.838 4.964 4.120 0.010 0.000 0.311 47 V C -1.024 175.201 176.094 0.218 0.000 1.104 47 V CA -0.847 61.481 62.300 0.047 0.000 0.954 47 V CB 2.064 33.563 31.823 -0.539 0.000 1.022 47 V HN 0.995 nan 8.190 nan 0.000 0.427 48 K N 2.221 122.835 120.400 0.356 0.000 2.561 48 K HA 0.460 4.786 4.320 0.010 0.000 0.254 48 K C -0.640 176.115 176.600 0.257 0.000 0.942 48 K CA -0.159 56.339 56.287 0.352 0.000 0.818 48 K CB 1.770 34.516 32.500 0.409 0.000 1.306 48 K HN 1.000 nan 8.250 nan 0.000 0.435 49 D N 1.369 121.861 120.400 0.153 0.000 3.771 49 D HA -0.303 4.343 4.640 0.010 0.000 0.145 49 D C 0.521 176.703 176.300 -0.197 0.000 0.892 49 D CA 2.131 56.111 54.000 -0.034 0.000 1.080 49 D CB -1.044 39.709 40.800 -0.078 0.000 0.498 49 D HN 0.655 nan 8.370 nan 0.000 0.499 50 A N 0.006 122.427 122.820 -0.666 0.000 2.337 50 A HA 0.315 4.641 4.320 0.010 0.000 0.227 50 A C -0.239 176.789 177.584 -0.928 0.000 1.259 50 A CA 0.404 51.854 52.037 -0.979 0.000 0.870 50 A CB -0.258 17.845 19.000 -1.495 0.000 0.927 50 A HN 0.336 nan 8.150 nan 0.000 0.497 51 Y N -1.747 118.421 120.300 -0.220 0.000 2.630 51 Y HA 0.737 5.293 4.550 0.010 0.000 0.337 51 Y C 0.278 175.848 175.900 -0.551 0.000 1.051 51 Y CA -1.425 56.384 58.100 -0.485 0.000 1.121 51 Y CB 1.458 39.408 38.460 -0.850 0.000 1.299 51 Y HN 0.118 nan 8.280 nan 0.000 0.498 52 A N 0.728 123.186 122.820 -0.603 0.000 2.515 52 A HA 0.732 5.058 4.320 0.010 0.000 0.298 52 A C -2.078 175.080 177.584 -0.709 0.000 1.059 52 A CA -0.697 50.950 52.037 -0.650 0.000 0.698 52 A CB 1.339 19.805 19.000 -0.890 0.000 1.289 52 A HN 0.699 nan 8.150 nan 0.000 0.404 53 W N 2.264 123.340 121.300 -0.373 0.000 2.600 53 W HA 0.359 5.025 4.660 0.010 0.000 0.325 53 W C -0.774 175.595 176.519 -0.251 0.000 1.034 53 W CA -0.596 56.609 57.345 -0.233 0.000 1.226 53 W CB 2.114 31.476 29.460 -0.164 0.000 1.379 53 W HN 1.011 nan 8.180 nan 0.000 0.466 54 D N -0.108 120.337 120.400 0.075 0.000 2.433 54 D HA 0.035 4.681 4.640 0.010 0.000 0.255 54 D C 0.672 177.027 176.300 0.091 0.000 1.226 54 D CA -0.636 53.423 54.000 0.099 0.000 1.015 54 D CB 0.764 41.691 40.800 0.212 0.000 1.091 54 D HN 0.090 nan 8.370 nan 0.000 0.527 55 V N -0.231 119.735 119.914 0.087 0.000 3.305 55 V HA -0.092 4.034 4.120 0.010 0.000 0.269 55 V C 0.564 176.667 176.094 0.014 0.000 1.157 55 V CA 1.415 63.746 62.300 0.052 0.000 1.157 55 V CB -0.574 31.285 31.823 0.061 0.000 0.772 55 V HN 0.456 nan 8.190 nan 0.000 0.498 56 D N -0.797 119.599 120.400 -0.006 0.000 2.398 56 D HA 0.248 4.895 4.640 0.010 0.000 0.210 56 D C 1.585 177.848 176.300 -0.062 0.000 1.094 56 D CA 0.897 54.866 54.000 -0.052 0.000 0.839 56 D CB 1.159 41.895 40.800 -0.107 0.000 0.963 56 D HN 0.527 nan 8.370 nan 0.000 0.506 57 G N 1.632 110.418 108.800 -0.024 0.000 2.234 57 G HA2 -0.259 3.707 3.960 0.010 0.000 0.235 57 G HA3 -0.259 3.707 3.960 0.010 0.000 0.235 57 G C 0.238 175.126 174.900 -0.020 0.000 0.997 57 G CA -0.369 44.726 45.100 -0.008 0.000 0.623 57 G HN 0.302 nan 8.290 nan 0.000 0.514 58 N N 1.076 119.701 118.700 -0.126 0.000 2.458 58 N HA 0.396 5.142 4.740 0.010 0.000 0.258 58 N C 0.450 175.698 175.510 -0.437 0.000 1.219 58 N CA 0.122 52.994 53.050 -0.297 0.000 0.902 58 N CB 0.501 38.743 38.487 -0.409 0.000 1.076 58 N HN 0.371 nan 8.380 nan 0.000 0.455 59 R N 2.346 122.532 120.500 -0.524 0.000 2.598 59 R HA 0.408 4.754 4.340 0.010 0.000 0.279 59 R C -1.449 174.391 176.300 -0.766 0.000 0.984 59 R CA -0.301 55.383 56.100 -0.694 0.000 0.999 59 R CB 0.637 30.619 30.300 -0.531 0.000 1.114 59 R HN 0.590 nan 8.270 nan 0.000 0.493 60 Y N 1.572 121.597 120.300 -0.459 0.000 2.562 60 Y HA 0.434 4.990 4.550 0.010 0.000 0.345 60 Y C 0.005 175.816 175.900 -0.148 0.000 1.045 60 Y CA -0.826 57.145 58.100 -0.215 0.000 1.028 60 Y CB 1.873 40.252 38.460 -0.135 0.000 1.297 60 Y HN 0.353 nan 8.280 nan 0.000 0.463 61 I N 2.560 123.223 120.570 0.155 0.000 2.312 61 I HA 0.128 4.304 4.170 0.010 0.000 0.291 61 I C -0.467 175.639 176.117 -0.018 0.000 1.031 61 I CA -0.222 61.106 61.300 0.046 0.000 1.293 61 I CB 0.549 38.608 38.000 0.097 0.000 1.403 61 I HN 0.537 nan 8.210 nan 0.000 0.484 62 D N 5.880 126.194 120.400 -0.144 0.000 2.277 62 D HA 0.112 4.758 4.640 0.010 0.000 0.249 62 D C -0.338 175.886 176.300 -0.127 0.000 1.134 62 D CA 0.190 54.202 54.000 0.019 0.000 0.863 62 D CB 0.838 41.734 40.800 0.160 0.000 1.143 62 D HN 0.330 nan 8.370 nan 0.000 0.458 63 Y N 2.001 122.482 120.300 0.301 0.000 2.641 63 Y HA 0.147 4.703 4.550 0.010 0.000 0.248 63 Y C 1.518 177.488 175.900 0.116 0.000 1.170 63 Y CA -0.183 58.047 58.100 0.216 0.000 1.201 63 Y CB 0.838 39.419 38.460 0.200 0.000 1.232 63 Y HN 0.269 nan 8.280 nan 0.000 0.537 64 V N -1.253 118.786 119.914 0.208 0.000 3.263 64 V HA 0.175 4.301 4.120 0.010 0.000 0.248 64 V C 1.691 177.860 176.094 0.124 0.000 1.145 64 V CA 0.912 63.221 62.300 0.015 0.000 1.107 64 V CB -0.266 31.415 31.823 -0.236 0.000 0.797 64 V HN 0.489 nan 8.190 nan 0.000 0.467 65 G N 1.272 110.169 108.800 0.163 0.000 2.422 65 G HA2 -0.390 3.576 3.960 0.010 0.000 0.301 65 G HA3 -0.390 3.576 3.960 0.010 0.000 0.301 65 G C 0.638 175.580 174.900 0.071 0.000 0.981 65 G CA 1.404 46.534 45.100 0.049 0.000 0.994 65 G HN 0.832 nan 8.290 nan 0.000 0.514 66 T N -2.334 112.333 114.554 0.189 0.000 4.210 66 T HA -0.301 4.055 4.350 0.010 0.000 0.329 66 T C 1.121 176.041 174.700 0.366 0.000 0.793 66 T CA 2.069 64.329 62.100 0.266 0.000 1.935 66 T CB -1.754 67.293 68.868 0.300 0.000 1.918 66 T HN 2.078 nan 8.240 nan 0.000 0.875 67 W N -3.010 118.369 121.300 0.131 0.000 3.382 67 W HA -0.139 4.527 4.660 0.011 0.000 0.323 67 W C 1.291 177.680 176.519 -0.216 0.000 1.237 67 W CA 0.912 58.325 57.345 0.113 0.000 0.652 67 W CB -1.969 27.567 29.460 0.128 0.000 2.310 67 W HN 1.279 nan 8.180 nan 0.000 1.304 68 G N -4.173 104.403 108.800 -0.372 0.000 3.465 68 G HA2 -0.198 3.768 3.960 0.010 0.000 0.196 68 G HA3 -0.198 3.768 3.960 0.010 0.000 0.196 68 G C -0.710 174.023 174.900 -0.278 0.000 1.170 68 G CA 0.030 44.750 45.100 -0.633 0.000 0.887 68 G HN 0.128 nan 8.290 nan 0.000 0.444 69 P HA 0.137 nan 4.420 nan 0.000 0.218 69 P C 1.465 178.736 177.300 -0.048 0.000 1.148 69 P CA 2.076 65.156 63.100 -0.033 0.000 0.822 69 P CB -0.045 31.674 31.700 0.031 0.000 0.784 70 A N -0.858 121.915 122.820 -0.080 0.000 2.604 70 A HA 0.068 4.394 4.320 0.010 0.000 0.248 70 A C 1.570 179.086 177.584 -0.112 0.000 1.466 70 A CA -0.093 51.867 52.037 -0.128 0.000 1.222 70 A CB -1.914 16.876 19.000 -0.350 0.000 0.945 70 A HN 0.191 nan 8.150 nan 0.000 0.600 71 I N -1.377 119.157 120.570 -0.059 0.000 2.394 71 I HA -0.225 3.951 4.170 0.010 0.000 0.251 71 I C 1.525 177.640 176.117 -0.003 0.000 1.136 71 I CA 1.423 62.715 61.300 -0.013 0.000 1.425 71 I CB 0.130 38.145 38.000 0.026 0.000 1.079 71 I HN 0.485 nan 8.210 nan 0.000 0.425 72 C N 1.857 121.145 119.300 -0.019 0.000 2.618 72 C HA 0.453 4.919 4.460 0.010 0.000 0.264 72 C C 1.056 176.098 174.990 0.086 0.000 1.334 72 C CA 0.400 59.418 59.018 -0.001 0.000 1.731 72 C CB -1.694 25.981 27.740 -0.108 0.000 1.852 72 C HN 0.768 nan 8.230 nan 0.000 0.566 73 G N -0.394 108.415 108.800 0.016 0.000 2.617 73 G HA2 -0.038 3.929 3.960 0.010 0.000 0.686 73 G HA3 -0.038 3.929 3.960 0.010 0.000 0.686 73 G C -0.953 173.954 174.900 0.012 0.000 1.214 73 G CA -0.962 44.129 45.100 -0.015 0.000 0.796 73 G HN 0.555 nan 8.290 nan 0.000 0.654 74 H N 0.397 119.497 119.070 0.050 0.000 2.871 74 H HA 0.428 4.990 4.556 0.010 0.000 0.355 74 H C 1.437 176.814 175.328 0.082 0.000 1.092 74 H CA 1.223 57.315 56.048 0.074 0.000 1.420 74 H CB 1.021 30.830 29.762 0.077 0.000 1.400 74 H HN 2.101 nan 8.280 nan 0.000 0.604 75 A N 1.985 124.944 122.820 0.232 0.000 2.596 75 A HA -0.271 4.056 4.320 0.010 0.000 0.300 75 A C 0.347 177.996 177.584 0.109 0.000 1.495 75 A CA 0.679 52.803 52.037 0.146 0.000 0.769 75 A CB -2.208 16.863 19.000 0.119 0.000 1.047 75 A HN 0.827 nan 8.150 nan 0.000 0.436 76 H N 1.083 120.184 119.070 0.052 0.000 3.107 76 H HA 0.082 4.644 4.556 0.010 0.000 0.301 76 H C -0.673 174.665 175.328 0.018 0.000 0.981 76 H CA -0.165 55.898 56.048 0.024 0.000 1.443 76 H CB 0.917 30.682 29.762 0.006 0.000 1.479 76 H HN 0.358 nan 8.280 nan 0.000 0.564 77 P HA -0.173 nan 4.420 nan 0.000 0.216 77 P C 1.123 178.469 177.300 0.077 0.000 1.150 77 P CA 1.241 64.308 63.100 -0.055 0.000 0.837 77 P CB 0.321 31.944 31.700 -0.129 0.000 0.786 78 E N -0.624 119.725 120.200 0.248 0.000 2.204 78 E HA -0.069 4.287 4.350 0.010 0.000 0.194 78 E C 1.994 178.681 176.600 0.145 0.000 0.989 78 E CA 0.526 57.054 56.400 0.214 0.000 0.824 78 E CB -0.093 29.758 29.700 0.252 0.000 0.756 78 E HN 0.051 nan 8.360 nan 0.000 0.477 79 V N 1.541 121.568 119.914 0.189 0.000 2.331 79 V HA -0.196 3.930 4.120 0.010 0.000 0.242 79 V C 2.328 178.455 176.094 0.056 0.000 1.034 79 V CA 1.539 63.883 62.300 0.074 0.000 1.027 79 V CB -0.407 31.449 31.823 0.056 0.000 0.667 79 V HN 0.405 nan 8.190 nan 0.000 0.457 80 I N 0.552 121.165 120.570 0.071 0.000 2.361 80 I HA -0.219 3.957 4.170 0.010 0.000 0.251 80 I C 2.367 178.500 176.117 0.027 0.000 1.133 80 I CA 2.214 63.539 61.300 0.042 0.000 1.413 80 I CB -0.672 37.352 38.000 0.040 0.000 1.073 80 I HN 0.581 nan 8.210 nan 0.000 0.424 81 E N 2.585 122.804 120.200 0.030 0.000 2.107 81 E HA -0.126 4.231 4.350 0.010 0.000 0.191 81 E C 2.237 178.845 176.600 0.013 0.000 0.982 81 E CA 1.080 57.491 56.400 0.018 0.000 0.809 81 E CB -0.394 29.317 29.700 0.017 0.000 0.756 81 E HN 0.532 nan 8.360 nan 0.000 0.459 82 A N 1.845 124.674 122.820 0.015 0.000 1.933 82 A HA -0.086 4.240 4.320 0.010 0.000 0.218 82 A C 2.298 179.879 177.584 -0.005 0.000 1.175 82 A CA 1.134 53.173 52.037 0.003 0.000 0.628 82 A CB -0.652 18.347 19.000 -0.002 0.000 0.814 82 A HN 0.288 nan 8.150 nan 0.000 0.444 83 L N -1.059 120.162 121.223 -0.003 0.000 2.156 83 L HA -0.143 4.203 4.340 0.010 0.000 0.208 83 L C 2.543 179.409 176.870 -0.007 0.000 1.095 83 L CA 1.279 56.113 54.840 -0.011 0.000 0.770 83 L CB -0.370 41.685 42.059 -0.006 0.000 0.914 83 L HN 0.369 nan 8.230 nan 0.000 0.439 84 K N -0.298 120.102 120.400 0.001 0.000 2.025 84 K HA -0.119 4.207 4.320 0.010 0.000 0.207 84 K C 2.070 178.671 176.600 0.002 0.000 1.049 84 K CA 1.100 57.389 56.287 0.002 0.000 0.933 84 K CB -0.151 32.351 32.500 0.004 0.000 0.714 84 K HN 0.072 nan 8.250 nan 0.000 0.438 85 V N 1.410 121.326 119.914 0.003 0.000 2.343 85 V HA -0.266 3.860 4.120 0.010 0.000 0.247 85 V C 2.327 178.425 176.094 0.006 0.000 1.051 85 V CA 2.029 64.333 62.300 0.006 0.000 1.036 85 V CB -0.626 31.201 31.823 0.006 0.000 0.654 85 V HN 0.363 nan 8.190 nan 0.000 0.451 86 A N 1.179 123.998 122.820 -0.003 0.000 1.845 86 A HA -0.282 4.044 4.320 0.010 0.000 0.215 86 A C 2.286 179.864 177.584 -0.009 0.000 1.195 86 A CA 2.465 54.495 52.037 -0.010 0.000 0.616 86 A CB -0.634 18.346 19.000 -0.034 0.000 0.832 86 A HN 0.660 nan 8.150 nan 0.000 0.443 87 M N -1.388 118.203 119.600 -0.015 0.000 2.426 87 M HA -0.146 4.341 4.480 0.010 0.000 0.261 87 M C 1.430 177.737 176.300 0.011 0.000 1.068 87 M CA 2.350 57.644 55.300 -0.011 0.000 1.066 87 M CB -0.646 31.948 32.600 -0.011 0.000 1.399 87 M HN 0.332 nan 8.290 nan 0.000 0.449 88 E N 1.498 121.708 120.200 0.018 0.000 2.153 88 E HA -0.118 4.239 4.350 0.010 0.000 0.194 88 E C 1.509 178.137 176.600 0.047 0.000 0.988 88 E CA 1.351 57.767 56.400 0.027 0.000 0.811 88 E CB 0.055 29.768 29.700 0.023 0.000 0.746 88 E HN 0.563 nan 8.360 nan 0.000 0.466 89 K N -0.940 119.499 120.400 0.065 0.000 2.487 89 K HA 0.215 4.541 4.320 0.010 0.000 0.192 89 K C -0.167 176.551 176.600 0.197 0.000 1.027 89 K CA 0.424 56.784 56.287 0.123 0.000 1.054 89 K CB 1.062 33.655 32.500 0.155 0.000 0.824 89 K HN 0.197 nan 8.250 nan 0.000 0.510 90 G N -0.266 108.607 108.800 0.121 0.000 2.640 90 G HA2 -0.181 3.785 3.960 0.010 0.000 0.686 90 G HA3 -0.181 3.785 3.960 0.010 0.000 0.686 90 G C 0.371 175.262 174.900 -0.015 0.000 1.229 90 G CA -0.335 44.841 45.100 0.127 0.000 0.796 90 G HN 0.050 nan 8.290 nan 0.000 0.654 91 T N -2.387 112.143 114.554 -0.040 0.000 3.051 91 T HA 0.566 4.923 4.350 0.010 0.000 0.255 91 T C 1.117 175.699 174.700 -0.196 0.000 1.085 91 T CA 1.362 63.393 62.100 -0.115 0.000 1.109 91 T CB 0.439 69.272 68.868 -0.057 0.000 0.921 91 T HN 1.696 nan 8.240 nan 0.000 0.488 92 S N -0.751 114.865 115.700 -0.139 0.000 2.548 92 S HA 0.632 5.109 4.470 0.010 0.000 0.276 92 S C -0.847 173.803 174.600 0.083 0.000 1.129 92 S CA -0.797 57.330 58.200 -0.123 0.000 0.931 92 S CB 0.962 64.147 63.200 -0.026 0.000 1.068 92 S HN 0.075 nan 8.310 nan 0.000 0.480 93 F N 2.273 122.225 119.950 0.004 0.000 2.514 93 F HA 0.391 4.924 4.527 0.010 0.000 0.281 93 F C 2.215 178.021 175.800 0.011 0.000 1.060 93 F CA 0.537 58.541 58.000 0.007 0.000 1.397 93 F CB -0.781 38.222 39.000 0.005 0.000 1.129 93 F HN 0.916 nan 8.300 nan 0.000 0.620 94 G N 0.621 109.551 108.800 0.216 0.000 2.148 94 G HA2 0.049 4.015 3.960 0.010 0.000 0.254 94 G HA3 0.049 4.015 3.960 0.010 0.000 0.254 94 G C 0.142 175.114 174.900 0.120 0.000 0.981 94 G CA 0.291 45.468 45.100 0.129 0.000 0.670 94 G HN 0.805 nan 8.290 nan 0.000 0.528 95 A N -0.968 121.950 122.820 0.164 0.000 2.594 95 A HA 0.902 5.228 4.320 0.010 0.000 0.291 95 A C -2.715 174.963 177.584 0.156 0.000 1.105 95 A CA -0.999 51.108 52.037 0.116 0.000 0.694 95 A CB 0.928 19.964 19.000 0.060 0.000 1.291 95 A HN 0.146 nan 8.150 nan 0.000 0.410 96 P HA 0.382 nan 4.420 nan 0.000 0.267 96 P C -0.421 176.978 177.300 0.164 0.000 1.200 96 P CA 0.026 63.195 63.100 0.115 0.000 0.772 96 P CB 0.196 31.940 31.700 0.073 0.000 0.855 97 C N -0.245 119.159 119.300 0.173 0.000 2.888 97 C HA 0.794 5.261 4.460 0.010 0.000 0.308 97 C C 1.510 176.572 174.990 0.120 0.000 1.213 97 C CA -0.161 58.987 59.018 0.217 0.000 1.461 97 C CB 1.026 28.976 27.740 0.350 0.000 1.934 97 C HN 0.659 nan 8.230 nan 0.000 0.474 98 A N 1.521 124.402 122.820 0.103 0.000 2.024 98 A HA -0.013 4.313 4.320 0.010 0.000 0.220 98 A C 1.906 179.519 177.584 0.048 0.000 1.164 98 A CA 1.691 53.767 52.037 0.066 0.000 0.643 98 A CB -0.605 18.428 19.000 0.056 0.000 0.806 98 A HN 0.964 nan 8.150 nan 0.000 0.451 99 L N -0.915 120.329 121.223 0.035 0.000 2.131 99 L HA -0.224 4.122 4.340 0.010 0.000 0.210 99 L C 2.475 179.326 176.870 -0.032 0.000 1.092 99 L CA 1.626 56.459 54.840 -0.013 0.000 0.759 99 L CB -0.632 41.394 42.059 -0.054 0.000 0.903 99 L HN 0.496 nan 8.230 nan 0.000 0.435 100 E N 0.067 120.265 120.200 -0.004 0.000 2.110 100 E HA -0.200 4.156 4.350 0.010 0.000 0.193 100 E C 1.866 178.550 176.600 0.141 0.000 0.988 100 E CA 1.155 57.580 56.400 0.041 0.000 0.804 100 E CB -0.008 29.757 29.700 0.107 0.000 0.745 100 E HN 0.463 nan 8.360 nan 0.000 0.458 101 N N -0.046 118.711 118.700 0.096 0.000 2.142 101 N HA -0.115 4.631 4.740 0.010 0.000 0.186 101 N C 1.779 177.340 175.510 0.085 0.000 1.023 101 N CA 0.746 53.851 53.050 0.092 0.000 0.852 101 N CB -0.255 38.270 38.487 0.063 0.000 0.998 101 N HN -0.021 nan 8.380 nan 0.000 0.424 102 V N 1.192 121.140 119.914 0.058 0.000 2.261 102 V HA -0.135 3.991 4.120 0.010 0.000 0.246 102 V C 2.330 178.462 176.094 0.063 0.000 1.047 102 V CA 1.167 63.495 62.300 0.047 0.000 1.015 102 V CB -0.521 31.314 31.823 0.020 0.000 0.642 102 V HN 0.320 nan 8.190 nan 0.000 0.446 103 L N -0.165 121.086 121.223 0.046 0.000 2.093 103 L HA -0.152 4.194 4.340 0.010 0.000 0.208 103 L C 2.621 179.654 176.870 0.272 0.000 1.085 103 L CA 1.775 56.657 54.840 0.071 0.000 0.755 103 L CB -0.604 41.373 42.059 -0.137 0.000 0.904 103 L HN 0.406 nan 8.230 nan 0.000 0.435 104 A N -0.499 122.542 122.820 0.369 0.000 1.902 104 A HA -0.284 4.042 4.320 0.010 0.000 0.217 104 A C 2.143 179.807 177.584 0.134 0.000 1.181 104 A CA 1.863 54.069 52.037 0.283 0.000 0.623 104 A CB -0.540 18.568 19.000 0.180 0.000 0.818 104 A HN 0.505 nan 8.150 nan 0.000 0.443 105 E N -0.894 119.374 120.200 0.113 0.000 2.153 105 E HA -0.161 4.195 4.350 0.010 0.000 0.194 105 E C 2.038 178.695 176.600 0.096 0.000 0.988 105 E CA 1.207 57.656 56.400 0.081 0.000 0.811 105 E CB -0.156 29.585 29.700 0.069 0.000 0.746 105 E HN 0.683 nan 8.360 nan 0.000 0.466 106 M N -0.397 119.273 119.600 0.116 0.000 2.156 106 M HA -0.140 4.347 4.480 0.010 0.000 0.264 106 M C 2.231 178.622 176.300 0.152 0.000 1.067 106 M CA 0.852 56.235 55.300 0.137 0.000 1.131 106 M CB 0.143 32.815 32.600 0.120 0.000 1.368 106 M HN 0.045 nan 8.290 nan 0.000 0.416 107 V N 0.965 120.972 119.914 0.156 0.000 2.427 107 V HA -0.249 3.877 4.120 0.010 0.000 0.248 107 V C 1.842 177.985 176.094 0.081 0.000 1.051 107 V CA 1.679 64.077 62.300 0.164 0.000 1.048 107 V CB -0.934 30.998 31.823 0.181 0.000 0.666 107 V HN 0.464 nan 8.190 nan 0.000 0.456 108 N N 0.173 118.905 118.700 0.053 0.000 2.120 108 N HA -0.176 4.570 4.740 0.010 0.000 0.188 108 N C 1.746 177.279 175.510 0.038 0.000 1.024 108 N CA 1.607 54.669 53.050 0.021 0.000 0.852 108 N CB -0.509 37.986 38.487 0.013 0.000 1.003 108 N HN 0.544 nan 8.380 nan 0.000 0.424 109 D N 0.357 120.802 120.400 0.075 0.000 2.097 109 D HA -0.056 4.590 4.640 0.010 0.000 0.197 109 D C 1.618 177.993 176.300 0.125 0.000 0.984 109 D CA 1.116 55.179 54.000 0.104 0.000 0.826 109 D CB 0.223 41.107 40.800 0.140 0.000 0.973 109 D HN 0.205 nan 8.370 nan 0.000 0.460 110 A N 0.748 123.636 122.820 0.114 0.000 1.855 110 A HA -0.017 4.309 4.320 0.010 0.000 0.215 110 A C 1.312 178.844 177.584 -0.088 0.000 1.191 110 A CA 0.743 52.781 52.037 0.001 0.000 0.613 110 A CB -0.408 18.466 19.000 -0.210 0.000 0.829 110 A HN 0.132 nan 8.150 nan 0.000 0.442 111 V N 0.949 120.806 119.914 -0.094 0.000 2.406 111 V HA 0.175 4.301 4.120 0.010 0.000 0.272 111 V C -1.632 174.428 176.094 -0.058 0.000 1.043 111 V CA -1.038 61.191 62.300 -0.118 0.000 0.915 111 V CB 1.013 32.751 31.823 -0.141 0.000 0.988 111 V HN 0.225 nan 8.190 nan 0.000 0.466 112 P HA -0.188 nan 4.420 nan 0.000 0.215 112 P C 1.798 179.071 177.300 -0.046 0.000 1.163 112 P CA 1.944 65.025 63.100 -0.031 0.000 0.894 112 P CB 0.142 31.828 31.700 -0.024 0.000 0.791 113 S N -1.645 114.015 115.700 -0.067 0.000 2.489 113 S HA 0.013 4.490 4.470 0.010 0.000 0.228 113 S C 0.907 175.460 174.600 -0.078 0.000 0.995 113 S CA 0.206 58.355 58.200 -0.085 0.000 0.934 113 S CB -1.037 62.089 63.200 -0.123 0.000 0.771 113 S HN 0.016 nan 8.310 nan 0.000 0.522 114 I N 2.140 122.670 120.570 -0.068 0.000 2.379 114 I HA 0.228 4.404 4.170 0.010 0.000 0.290 114 I C 0.860 176.942 176.117 -0.059 0.000 1.063 114 I CA -0.022 61.237 61.300 -0.069 0.000 1.351 114 I CB 1.030 38.990 38.000 -0.067 0.000 1.410 114 I HN 0.285 nan 8.210 nan 0.000 0.505 115 E N 5.146 125.305 120.200 -0.068 0.000 2.434 115 E HA 0.240 4.596 4.350 0.010 0.000 0.207 115 E C 0.006 176.566 176.600 -0.067 0.000 0.929 115 E CA 0.129 56.496 56.400 -0.056 0.000 1.001 115 E CB 1.144 30.812 29.700 -0.052 0.000 1.016 115 E HN 0.570 nan 8.360 nan 0.000 0.502 116 M N 1.351 120.894 119.600 -0.095 0.000 2.371 116 M HA 0.327 4.813 4.480 0.010 0.000 0.287 116 M C -1.978 174.206 176.300 -0.193 0.000 1.149 116 M CA -0.723 54.504 55.300 -0.122 0.000 0.929 116 M CB 2.120 34.658 32.600 -0.103 0.000 1.683 116 M HN -0.205 nan 8.290 nan 0.000 0.470 117 V N 1.756 121.507 119.914 -0.272 0.000 3.001 117 V HA 0.860 4.986 4.120 0.010 0.000 0.314 117 V C -1.138 174.594 176.094 -0.602 0.000 1.099 117 V CA -0.865 61.163 62.300 -0.454 0.000 0.989 117 V CB 1.924 33.400 31.823 -0.578 0.000 1.040 117 V HN 0.911 nan 8.190 nan 0.000 0.434 118 R N 1.276 121.294 120.500 -0.804 0.000 2.510 118 R HA 0.593 4.940 4.340 0.010 0.000 0.294 118 R C -1.889 174.001 176.300 -0.684 0.000 1.056 118 R CA -0.503 55.153 56.100 -0.740 0.000 0.918 118 R CB 0.849 30.660 30.300 -0.815 0.000 1.187 118 R HN 0.516 nan 8.270 nan 0.000 0.437 119 F N 3.364 123.218 119.950 -0.160 0.000 2.412 119 F HA 0.547 5.079 4.527 0.008 0.000 0.348 119 F C 0.577 176.363 175.800 -0.024 0.000 1.102 119 F CA -0.248 57.709 58.000 -0.071 0.000 1.196 119 F CB 1.235 40.208 39.000 -0.045 0.000 1.144 119 F HN 0.235 nan 8.300 nan 0.000 0.541 120 V N 2.265 122.314 119.914 0.225 0.000 3.119 120 V HA 0.323 4.450 4.120 0.010 0.000 0.311 120 V C 0.024 176.207 176.094 0.149 0.000 1.259 120 V CA -0.770 61.635 62.300 0.176 0.000 1.067 120 V CB 2.507 34.463 31.823 0.222 0.000 1.123 120 V HN 0.762 nan 8.190 nan 0.000 0.463 121 N N 0.493 119.259 118.700 0.110 0.000 2.299 121 N HA 0.202 4.948 4.740 0.010 0.000 0.187 121 N C -0.296 175.266 175.510 0.087 0.000 1.099 121 N CA 0.542 53.643 53.050 0.085 0.000 0.867 121 N CB 0.484 39.010 38.487 0.065 0.000 0.974 121 N HN 0.696 nan 8.380 nan 0.000 0.477 122 S N -3.000 112.760 115.700 0.100 0.000 2.661 122 S HA 0.485 4.961 4.470 0.010 0.000 0.268 122 S C 0.820 175.479 174.600 0.099 0.000 1.162 122 S CA -0.511 57.747 58.200 0.096 0.000 0.817 122 S CB 0.737 63.993 63.200 0.093 0.000 1.141 122 S HN -0.033 nan 8.310 nan 0.000 0.477 123 G N 0.546 109.402 108.800 0.093 0.000 2.403 123 G HA2 0.022 3.988 3.960 0.010 0.000 0.216 123 G HA3 0.022 3.988 3.960 0.010 0.000 0.216 123 G C 1.089 176.012 174.900 0.039 0.000 1.154 123 G CA 1.384 46.530 45.100 0.076 0.000 0.784 123 G HN 0.781 nan 8.290 nan 0.000 0.538 124 T N 0.759 115.340 114.554 0.044 0.000 2.803 124 T HA -0.072 4.284 4.350 0.010 0.000 0.269 124 T C 2.170 176.858 174.700 -0.019 0.000 1.052 124 T CA 1.501 63.599 62.100 -0.004 0.000 1.136 124 T CB -0.094 68.787 68.868 0.021 0.000 0.864 124 T HN 0.453 nan 8.240 nan 0.000 0.467 125 E N 0.565 120.775 120.200 0.017 0.000 2.076 125 E HA 0.057 4.413 4.350 0.010 0.000 0.190 125 E C 2.586 179.192 176.600 0.011 0.000 0.979 125 E CA 0.742 57.153 56.400 0.017 0.000 0.807 125 E CB -0.128 29.606 29.700 0.057 0.000 0.761 125 E HN 0.451 nan 8.360 nan 0.000 0.454 126 A N 0.813 123.668 122.820 0.058 0.000 1.898 126 A HA -0.180 4.146 4.320 0.010 0.000 0.216 126 A C 2.408 179.943 177.584 -0.083 0.000 1.181 126 A CA 1.121 53.199 52.037 0.069 0.000 0.620 126 A CB -0.818 18.281 19.000 0.166 0.000 0.819 126 A HN 0.340 nan 8.150 nan 0.000 0.442 127 C N -1.234 118.051 119.300 -0.026 0.000 2.440 127 C HA -0.058 4.408 4.460 0.010 0.000 0.278 127 C C 2.754 177.812 174.990 0.114 0.000 1.295 127 C CA 1.309 60.326 59.018 -0.002 0.000 1.738 127 C CB -1.117 26.570 27.740 -0.090 0.000 1.987 127 C HN 0.733 nan 8.230 nan 0.000 0.492 128 M N 1.050 120.680 119.600 0.050 0.000 2.132 128 M HA -0.108 4.379 4.480 0.010 0.000 0.263 128 M C 2.352 178.575 176.300 -0.129 0.000 1.065 128 M CA 2.028 57.324 55.300 -0.007 0.000 1.122 128 M CB -0.301 32.266 32.600 -0.054 0.000 1.365 128 M HN 0.363 nan 8.290 nan 0.000 0.411 129 A N -0.641 122.028 122.820 -0.251 0.000 1.902 129 A HA -0.144 4.182 4.320 0.010 0.000 0.217 129 A C 2.092 179.374 177.584 -0.504 0.000 1.181 129 A CA 1.785 53.552 52.037 -0.451 0.000 0.623 129 A CB -1.205 17.300 19.000 -0.825 0.000 0.818 129 A HN 0.414 nan 8.150 nan 0.000 0.443 130 V N -0.064 119.551 119.914 -0.498 0.000 2.515 130 V HA -0.180 3.947 4.120 0.010 0.000 0.250 130 V C 2.335 178.354 176.094 -0.124 0.000 1.058 130 V CA 1.720 63.848 62.300 -0.287 0.000 1.064 130 V CB -0.316 31.409 31.823 -0.163 0.000 0.675 130 V HN 0.625 nan 8.190 nan 0.000 0.461 131 L N -0.279 120.898 121.223 -0.077 0.000 1.989 131 L HA -0.244 4.102 4.340 0.010 0.000 0.211 131 L C 2.794 179.603 176.870 -0.102 0.000 1.071 131 L CA 2.131 56.928 54.840 -0.072 0.000 0.749 131 L CB -0.371 41.584 42.059 -0.174 0.000 0.890 131 L HN 0.303 nan 8.230 nan 0.000 0.431 132 R N -0.771 119.659 120.500 -0.117 0.000 2.096 132 R HA -0.201 4.145 4.340 0.010 0.000 0.235 132 R C 2.071 178.344 176.300 -0.046 0.000 1.127 132 R CA 1.205 57.255 56.100 -0.084 0.000 0.968 132 R CB -0.376 29.875 30.300 -0.082 0.000 0.861 132 R HN 0.250 nan 8.270 nan 0.000 0.440 133 L N 0.640 121.830 121.223 -0.055 0.000 2.093 133 L HA -0.080 4.266 4.340 0.010 0.000 0.208 133 L C 2.084 178.980 176.870 0.043 0.000 1.085 133 L CA 1.606 56.447 54.840 0.001 0.000 0.755 133 L CB -0.183 41.869 42.059 -0.012 0.000 0.904 133 L HN 0.161 nan 8.230 nan 0.000 0.435 134 M N -1.295 118.314 119.600 0.015 0.000 2.108 134 M HA -0.231 4.255 4.480 0.010 0.000 0.261 134 M C 2.335 178.678 176.300 0.071 0.000 1.066 134 M CA 1.702 57.030 55.300 0.047 0.000 1.107 134 M CB -0.427 32.181 32.600 0.013 0.000 1.356 134 M HN 0.178 nan 8.290 nan 0.000 0.406 135 R N 0.005 120.519 120.500 0.022 0.000 2.090 135 R HA -0.009 4.337 4.340 0.010 0.000 0.228 135 R C 2.353 178.667 176.300 0.022 0.000 1.110 135 R CA 1.380 57.484 56.100 0.007 0.000 0.973 135 R CB -0.475 29.807 30.300 -0.030 0.000 0.869 135 R HN 0.369 nan 8.270 nan 0.000 0.440 136 A N 0.343 123.188 122.820 0.041 0.000 1.930 136 A HA -0.189 4.138 4.320 0.010 0.000 0.217 136 A C 1.942 179.571 177.584 0.074 0.000 1.175 136 A CA 0.958 53.023 52.037 0.048 0.000 0.627 136 A CB -0.543 18.492 19.000 0.059 0.000 0.815 136 A HN 0.397 nan 8.150 nan 0.000 0.443 137 Y N 1.412 121.708 120.300 -0.007 0.000 2.184 137 Y HA -0.149 4.407 4.550 0.009 0.000 0.290 137 Y C 2.843 178.742 175.900 -0.002 0.000 1.129 137 Y CA 2.346 60.445 58.100 -0.002 0.000 1.144 137 Y CB -0.326 38.134 38.460 -0.000 0.000 0.995 137 Y HN 0.410 nan 8.280 nan 0.000 0.513 138 T N -3.739 110.831 114.554 0.027 0.000 3.054 138 T HA 0.219 4.575 4.350 0.010 0.000 0.259 138 T C 1.778 176.438 174.700 -0.067 0.000 1.092 138 T CA 0.751 62.825 62.100 -0.044 0.000 1.121 138 T CB -0.465 68.443 68.868 0.067 0.000 0.912 138 T HN 0.647 nan 8.240 nan 0.000 0.489 139 G N 1.667 110.441 108.800 -0.045 0.000 2.159 139 G HA2 -0.247 3.719 3.960 0.010 0.000 0.256 139 G HA3 -0.247 3.719 3.960 0.010 0.000 0.256 139 G C 0.114 174.995 174.900 -0.032 0.000 0.977 139 G CA 0.085 45.158 45.100 -0.044 0.000 0.652 139 G HN 0.730 nan 8.290 nan 0.000 0.531 140 R N -0.360 120.127 120.500 -0.023 0.000 2.668 140 R HA 0.568 4.914 4.340 0.010 0.000 0.279 140 R C 0.145 176.421 176.300 -0.040 0.000 0.976 140 R CA -0.703 55.380 56.100 -0.029 0.000 0.978 140 R CB 0.949 31.237 30.300 -0.020 0.000 1.133 140 R HN -0.002 nan 8.270 nan 0.000 0.484 141 D N 0.986 121.354 120.400 -0.053 0.000 2.277 141 D HA 0.016 4.662 4.640 0.010 0.000 0.209 141 D C -0.102 176.146 176.300 -0.086 0.000 0.970 141 D CA 1.001 54.961 54.000 -0.066 0.000 0.874 141 D CB 0.408 41.170 40.800 -0.064 0.000 0.982 141 D HN 0.247 nan 8.370 nan 0.000 0.504 142 K N 0.514 120.856 120.400 -0.097 0.000 2.202 142 K HA 0.316 4.642 4.320 0.010 0.000 0.264 142 K C -0.173 176.348 176.600 -0.131 0.000 1.010 142 K CA -0.198 56.015 56.287 -0.123 0.000 0.940 142 K CB 1.606 34.019 32.500 -0.145 0.000 0.983 142 K HN -0.092 nan 8.250 nan 0.000 0.475 143 I N 2.840 123.327 120.570 -0.139 0.000 2.656 143 I HA 0.314 4.490 4.170 0.010 0.000 0.292 143 I C -0.774 175.257 176.117 -0.142 0.000 1.144 143 I CA -0.689 60.537 61.300 -0.124 0.000 1.038 143 I CB 1.965 39.902 38.000 -0.105 0.000 1.244 143 I HN 0.553 nan 8.210 nan 0.000 0.420 144 I N 6.654 127.128 120.570 -0.159 0.000 2.321 144 I HA 0.309 4.485 4.170 0.010 0.000 0.291 144 I C -0.124 175.860 176.117 -0.222 0.000 0.998 144 I CA -0.543 60.625 61.300 -0.220 0.000 1.227 144 I CB 1.217 39.051 38.000 -0.277 0.000 1.368 144 I HN 0.468 nan 8.210 nan 0.000 0.466 145 K N 5.592 125.858 120.400 -0.223 0.000 2.435 145 K HA 0.623 4.949 4.320 0.010 0.000 0.251 145 K C -1.440 175.017 176.600 -0.240 0.000 0.954 145 K CA -0.715 55.498 56.287 -0.123 0.000 0.820 145 K CB 1.791 34.375 32.500 0.141 0.000 1.292 145 K HN 0.145 nan 8.250 nan 0.000 0.436 146 F N 1.074 121.159 119.950 0.225 0.000 2.379 146 F HA 0.217 4.751 4.527 0.010 0.000 0.332 146 F C 0.816 176.698 175.800 0.136 0.000 1.096 146 F CA -0.500 57.630 58.000 0.216 0.000 1.105 146 F CB 1.305 40.514 39.000 0.348 0.000 1.189 146 F HN 0.630 nan 8.300 nan 0.000 0.515 147 E N 1.033 121.423 120.200 0.318 0.000 2.299 147 E HA 0.351 4.707 4.350 0.010 0.000 0.272 147 E C 0.873 177.479 176.600 0.010 0.000 1.043 147 E CA 0.790 57.274 56.400 0.140 0.000 0.895 147 E CB 0.232 30.052 29.700 0.199 0.000 1.011 147 E HN 0.886 nan 8.360 nan 0.000 0.432 148 G N 3.381 111.994 108.800 -0.311 0.000 2.213 148 G HA2 -0.259 3.707 3.960 0.010 0.000 0.226 148 G HA3 -0.259 3.707 3.960 0.010 0.000 0.226 148 G C 0.283 175.005 174.900 -0.297 0.000 0.992 148 G CA -0.041 44.708 45.100 -0.585 0.000 0.632 148 G HN 0.643 nan 8.290 nan 0.000 0.511 149 C N -0.010 119.206 119.300 -0.139 0.000 2.500 149 C HA 0.734 5.201 4.460 0.010 0.000 0.367 149 C C 0.123 174.962 174.990 -0.252 0.000 1.283 149 C CA -0.223 58.690 59.018 -0.174 0.000 2.456 149 C CB 0.684 28.391 27.740 -0.055 0.000 2.457 149 C HN 0.453 nan 8.230 nan 0.000 0.632 150 Y N -0.043 119.903 120.300 -0.590 0.000 2.442 150 Y HA 0.463 5.019 4.550 0.011 0.000 0.344 150 Y C -0.069 175.356 175.900 -0.791 0.000 0.976 150 Y CA -0.603 57.185 58.100 -0.519 0.000 1.040 150 Y CB 0.850 39.149 38.460 -0.268 0.000 1.228 150 Y HN 0.882 nan 8.280 nan 0.000 0.451 151 H N 3.261 121.799 119.070 -0.888 0.000 2.907 151 H HA 0.541 5.103 4.556 0.010 0.000 0.233 151 H C 0.383 175.194 175.328 -0.862 0.000 1.285 151 H CA -0.161 55.359 56.048 -0.879 0.000 0.981 151 H CB 0.628 29.616 29.762 -1.291 0.000 2.255 151 H HN 0.999 nan 8.280 nan 0.000 0.601 152 G N 1.263 109.383 108.800 -1.133 0.000 2.631 152 G HA2 -0.233 3.733 3.960 0.010 0.000 0.504 152 G HA3 -0.233 3.733 3.960 0.010 0.000 0.504 152 G C -0.047 174.692 174.900 -0.268 0.000 1.306 152 G CA -0.321 44.464 45.100 -0.525 0.000 0.897 152 G HN 0.584 nan 8.290 nan 0.000 0.520 153 H N -0.444 118.610 119.070 -0.027 0.000 2.487 153 H HA 0.643 5.205 4.556 0.011 0.000 0.290 153 H C 0.959 176.339 175.328 0.086 0.000 1.081 153 H CA 0.734 56.828 56.048 0.077 0.000 1.116 153 H CB -0.604 29.227 29.762 0.115 0.000 1.560 153 H HN 1.360 nan 8.280 nan 0.000 0.548 154 A N 1.417 124.209 122.820 -0.047 0.000 2.540 154 A HA -0.033 4.293 4.320 0.010 0.000 0.239 154 A C 0.716 178.277 177.584 -0.038 0.000 1.061 154 A CA 0.136 52.127 52.037 -0.076 0.000 0.758 154 A CB 0.216 19.193 19.000 -0.039 0.000 0.991 154 A HN 0.312 nan 8.150 nan 0.000 0.502 155 D N 1.775 122.134 120.400 -0.068 0.000 2.192 155 D HA -0.249 4.398 4.640 0.010 0.000 0.189 155 D C 1.699 177.940 176.300 -0.098 0.000 1.007 155 D CA 2.309 56.276 54.000 -0.056 0.000 0.859 155 D CB -0.234 40.526 40.800 -0.066 0.000 0.936 155 D HN 0.683 nan 8.370 nan 0.000 0.447 156 M N -1.002 118.455 119.600 -0.239 0.000 2.446 156 M HA -0.123 4.363 4.480 0.010 0.000 0.263 156 M C 0.959 177.096 176.300 -0.271 0.000 1.066 156 M CA 0.786 55.895 55.300 -0.318 0.000 1.087 156 M CB -0.015 32.291 32.600 -0.491 0.000 1.406 156 M HN -0.001 nan 8.290 nan 0.000 0.459 157 F N -0.936 118.995 119.950 -0.032 0.000 2.776 157 F HA 0.088 4.621 4.527 0.010 0.000 0.300 157 F C 0.826 176.634 175.800 0.013 0.000 1.116 157 F CA -0.008 57.989 58.000 -0.004 0.000 1.375 157 F CB -0.159 38.832 39.000 -0.016 0.000 1.109 157 F HN -0.092 nan 8.300 nan 0.000 0.585 158 L N 1.346 122.670 121.223 0.168 0.000 2.803 158 L HA 0.162 4.509 4.340 0.010 0.000 0.241 158 L C -0.296 176.623 176.870 0.082 0.000 1.404 158 L CA -0.239 54.677 54.840 0.125 0.000 1.211 158 L CB -1.267 40.853 42.059 0.101 0.000 1.585 158 L HN -0.240 nan 8.230 nan 0.000 0.430 159 V N 0.398 120.365 119.914 0.089 0.000 2.524 159 V HA 0.304 4.431 4.120 0.010 0.000 0.297 159 V C 0.484 176.606 176.094 0.046 0.000 1.035 159 V CA -1.277 61.056 62.300 0.055 0.000 0.867 159 V CB 1.726 33.575 31.823 0.043 0.000 1.004 159 V HN 0.402 nan 8.190 nan 0.000 0.426 160 K N 1.978 122.390 120.400 0.020 0.000 3.077 160 K HA -0.203 4.123 4.320 0.010 0.000 0.264 160 K C 0.381 176.923 176.600 -0.096 0.000 1.008 160 K CA 0.949 57.225 56.287 -0.019 0.000 0.740 160 K CB -1.004 31.508 32.500 0.020 0.000 1.273 160 K HN 1.095 nan 8.250 nan 0.000 0.477 161 A N -0.354 122.427 122.820 -0.066 0.000 2.332 161 A HA 0.696 5.022 4.320 0.010 0.000 0.258 161 A C 1.274 178.723 177.584 -0.225 0.000 1.087 161 A CA 0.145 52.146 52.037 -0.061 0.000 0.802 161 A CB 0.574 19.636 19.000 0.103 0.000 1.042 161 A HN 0.428 nan 8.150 nan 0.000 0.489 162 G N -0.604 108.075 108.800 -0.202 0.000 3.022 162 G HA2 0.460 4.426 3.960 0.010 0.000 0.157 162 G HA3 0.460 4.426 3.960 0.010 0.000 0.157 162 G C 0.781 175.517 174.900 -0.274 0.000 1.468 162 G CA 0.762 45.671 45.100 -0.318 0.000 1.058 162 G HN 1.945 nan 8.290 nan 0.000 0.581 163 S N -1.724 113.813 115.700 -0.272 0.000 3.711 163 S HA -0.249 4.227 4.470 0.010 0.000 0.625 163 S C 1.995 176.434 174.600 -0.269 0.000 2.458 163 S CA 2.285 60.273 58.200 -0.352 0.000 4.059 163 S CB -1.567 61.126 63.200 -0.844 0.000 0.257 163 S HN 1.932 nan 8.310 nan 0.000 0.974 164 G N 0.247 108.843 108.800 -0.341 0.000 2.462 164 G HA2 -0.041 3.925 3.960 0.010 0.000 0.220 164 G HA3 -0.041 3.925 3.960 0.010 0.000 0.220 164 G C 1.512 176.338 174.900 -0.124 0.000 1.121 164 G CA 1.388 46.370 45.100 -0.197 0.000 0.758 164 G HN 0.806 nan 8.290 nan 0.000 0.559 165 V N 1.328 121.156 119.914 -0.143 0.000 2.358 165 V HA -0.108 4.018 4.120 0.010 0.000 0.246 165 V C 3.266 179.309 176.094 -0.085 0.000 1.047 165 V CA 1.883 64.134 62.300 -0.081 0.000 1.035 165 V CB -0.892 30.896 31.823 -0.058 0.000 0.658 165 V HN 0.474 nan 8.190 nan 0.000 0.452 166 A N 0.242 122.965 122.820 -0.161 0.000 1.841 166 A HA -0.257 4.069 4.320 0.010 0.000 0.216 166 A C 2.424 179.949 177.584 -0.099 0.000 1.199 166 A CA 2.753 54.648 52.037 -0.237 0.000 0.621 166 A CB -1.319 17.371 19.000 -0.516 0.000 0.835 166 A HN 0.476 nan 8.150 nan 0.000 0.445 167 T N 0.581 115.169 114.554 0.058 0.000 2.653 167 T HA -0.167 4.189 4.350 0.010 0.000 0.268 167 T C 1.571 176.349 174.700 0.131 0.000 1.035 167 T CA 1.752 63.986 62.100 0.223 0.000 1.154 167 T CB -0.434 68.519 68.868 0.141 0.000 0.862 167 T HN 0.346 nan 8.240 nan 0.000 0.441 168 L N 0.452 121.711 121.223 0.061 0.000 2.591 168 L HA 0.262 4.608 4.340 0.010 0.000 0.228 168 L C 1.653 178.553 176.870 0.050 0.000 1.133 168 L CA 0.070 54.943 54.840 0.055 0.000 0.880 168 L CB -0.631 41.448 42.059 0.033 0.000 1.033 168 L HN 0.472 nan 8.230 nan 0.000 0.450 169 G N 1.268 110.096 108.800 0.047 0.000 2.338 169 G HA2 -0.268 3.698 3.960 0.010 0.000 0.296 169 G HA3 -0.268 3.698 3.960 0.010 0.000 0.296 169 G C -0.204 174.714 174.900 0.031 0.000 1.040 169 G CA -0.094 45.032 45.100 0.042 0.000 1.004 169 G HN 0.097 nan 8.290 nan 0.000 0.509 170 L N 1.179 122.413 121.223 0.019 0.000 2.357 170 L HA 0.625 4.971 4.340 0.010 0.000 0.273 170 L C -0.625 176.257 176.870 0.019 0.000 1.080 170 L CA -2.296 52.554 54.840 0.018 0.000 0.803 170 L CB 0.809 42.874 42.059 0.011 0.000 1.174 170 L HN 0.182 nan 8.230 nan 0.000 0.443 171 P HA 0.213 nan 4.420 nan 0.000 0.279 171 P C -0.615 176.700 177.300 0.024 0.000 1.276 171 P CA -0.596 62.519 63.100 0.024 0.000 0.801 171 P CB 0.618 32.332 31.700 0.023 0.000 1.127 172 S N -0.130 115.585 115.700 0.025 0.000 2.560 172 S HA 0.248 4.724 4.470 0.010 0.000 0.284 172 S C 0.694 175.311 174.600 0.029 0.000 1.327 172 S CA 0.482 58.699 58.200 0.028 0.000 1.055 172 S CB -0.431 62.785 63.200 0.026 0.000 0.868 172 S HN 0.665 nan 8.310 nan 0.000 0.506 173 S N 2.372 118.095 115.700 0.038 0.000 4.142 173 S HA -0.158 4.318 4.470 0.010 0.000 0.624 173 S C -2.603 172.018 174.600 0.036 0.000 1.892 173 S CA 0.401 58.624 58.200 0.038 0.000 4.236 173 S CB -2.523 60.692 63.200 0.026 0.000 0.204 173 S HN 0.873 nan 8.310 nan 0.000 0.486 174 P HA 0.233 nan 4.420 nan 0.000 0.277 174 P C 0.028 177.341 177.300 0.022 0.000 1.822 174 P CA 2.280 65.393 63.100 0.021 0.000 1.553 174 P CB -1.197 30.515 31.700 0.021 0.000 0.329 175 G N -0.240 108.569 108.800 0.016 0.000 2.194 175 G HA2 -0.084 3.883 3.960 0.010 0.000 0.236 175 G HA3 -0.084 3.883 3.960 0.010 0.000 0.236 175 G C -0.051 174.856 174.900 0.012 0.000 0.987 175 G CA 0.214 45.324 45.100 0.015 0.000 0.635 175 G HN 1.396 nan 8.290 nan 0.000 0.520 176 V N 0.688 120.608 119.914 0.009 0.000 2.347 176 V HA 0.770 4.897 4.120 0.010 0.000 0.280 176 V C -1.881 174.208 176.094 -0.008 0.000 1.021 176 V CA -2.217 60.082 62.300 -0.002 0.000 0.847 176 V CB 1.183 33.004 31.823 -0.003 0.000 0.990 176 V HN 0.067 nan 8.190 nan 0.000 0.444 177 P HA 0.165 nan 4.420 nan 0.000 0.264 177 P C 0.315 177.602 177.300 -0.021 0.000 1.183 177 P CA -0.035 63.055 63.100 -0.016 0.000 0.763 177 P CB 0.567 32.255 31.700 -0.020 0.000 0.807 178 K N 2.939 123.328 120.400 -0.018 0.000 2.074 178 K HA -0.204 4.122 4.320 0.010 0.000 0.209 178 K C 1.754 178.337 176.600 -0.028 0.000 1.048 178 K CA 1.628 57.903 56.287 -0.020 0.000 0.926 178 K CB -0.382 32.109 32.500 -0.016 0.000 0.713 178 K HN 0.377 nan 8.250 nan 0.000 0.444 179 K N -0.034 120.349 120.400 -0.028 0.000 2.089 179 K HA -0.202 4.124 4.320 0.010 0.000 0.210 179 K C 1.773 178.347 176.600 -0.044 0.000 1.048 179 K CA 2.163 58.430 56.287 -0.033 0.000 0.926 179 K CB -0.207 32.275 32.500 -0.030 0.000 0.714 179 K HN 0.452 nan 8.250 nan 0.000 0.448 180 T N -3.422 111.103 114.554 -0.048 0.000 2.937 180 T HA -0.030 4.326 4.350 0.010 0.000 0.260 180 T C 2.032 176.687 174.700 -0.075 0.000 1.051 180 T CA 1.362 63.422 62.100 -0.066 0.000 1.141 180 T CB -0.423 68.403 68.868 -0.071 0.000 0.879 180 T HN 0.082 nan 8.240 nan 0.000 0.459 181 T N 1.554 116.073 114.554 -0.058 0.000 2.881 181 T HA 0.139 4.495 4.350 0.010 0.000 0.270 181 T C 2.127 176.795 174.700 -0.054 0.000 1.068 181 T CA 1.097 63.165 62.100 -0.052 0.000 1.131 181 T CB -0.768 68.081 68.868 -0.031 0.000 0.871 181 T HN 0.590 nan 8.240 nan 0.000 0.479 182 A N 1.441 124.230 122.820 -0.052 0.000 2.121 182 A HA -0.019 4.307 4.320 0.010 0.000 0.218 182 A C 2.004 179.548 177.584 -0.067 0.000 1.154 182 A CA 1.011 53.016 52.037 -0.052 0.000 0.679 182 A CB -0.265 18.707 19.000 -0.045 0.000 0.795 182 A HN 0.448 nan 8.150 nan 0.000 0.458 183 N N 0.112 118.765 118.700 -0.080 0.000 2.398 183 N HA 0.000 4.746 4.740 0.010 0.000 0.188 183 N C -0.520 174.926 175.510 -0.107 0.000 1.122 183 N CA 0.466 53.459 53.050 -0.095 0.000 0.866 183 N CB 0.255 38.681 38.487 -0.100 0.000 0.970 183 N HN 0.284 nan 8.380 nan 0.000 0.462 184 T N 1.853 116.350 114.554 -0.095 0.000 2.756 184 T HA 0.338 4.695 4.350 0.010 0.000 0.290 184 T C -0.149 174.503 174.700 -0.080 0.000 0.985 184 T CA -0.518 61.529 62.100 -0.088 0.000 0.955 184 T CB 1.456 70.285 68.868 -0.064 0.000 0.930 184 T HN -0.167 nan 8.240 nan 0.000 0.451 185 L N 4.396 125.556 121.223 -0.106 0.000 2.289 185 L HA 0.569 4.915 4.340 0.010 0.000 0.285 185 L C 0.978 177.779 176.870 -0.115 0.000 1.049 185 L CA -0.285 54.486 54.840 -0.114 0.000 0.804 185 L CB 1.189 43.151 42.059 -0.162 0.000 1.195 185 L HN 0.807 nan 8.230 nan 0.000 0.428 186 T N -0.837 113.670 114.554 -0.079 0.000 2.932 186 T HA 0.846 5.202 4.350 0.010 0.000 0.289 186 T C -0.173 174.500 174.700 -0.045 0.000 1.039 186 T CA -0.708 61.353 62.100 -0.064 0.000 1.024 186 T CB 2.148 71.018 68.868 0.003 0.000 1.090 186 T HN 0.593 nan 8.240 nan 0.000 0.496 187 T N 0.997 115.545 114.554 -0.010 0.000 2.885 187 T HA 0.578 4.934 4.350 0.010 0.000 0.322 187 T C -3.185 171.717 174.700 0.338 0.000 1.387 187 T CA -1.335 60.833 62.100 0.114 0.000 1.041 187 T CB 1.534 70.450 68.868 0.080 0.000 1.287 187 T HN 0.480 nan 8.240 nan 0.000 0.491 188 P HA 0.226 nan 4.420 nan 0.000 0.271 188 P C -1.141 176.382 177.300 0.370 0.000 1.216 188 P CA -0.235 63.049 63.100 0.307 0.000 0.776 188 P CB 0.060 31.861 31.700 0.169 0.000 0.881 189 Y N 3.179 123.548 120.300 0.114 0.000 2.550 189 Y HA -0.079 4.477 4.550 0.010 0.000 0.343 189 Y C 1.404 177.039 175.900 -0.441 0.000 1.245 189 Y CA 1.238 59.170 58.100 -0.279 0.000 1.462 189 Y CB -0.267 38.052 38.460 -0.235 0.000 1.340 189 Y HN 0.611 nan 8.280 nan 0.000 0.604 190 N N 0.839 118.617 118.700 -1.537 0.000 2.863 190 N HA -0.273 4.473 4.740 0.010 0.000 0.245 190 N C -1.362 173.727 175.510 -0.700 0.000 1.001 190 N CA 0.991 53.108 53.050 -1.554 0.000 0.901 190 N CB -0.749 37.289 38.487 -0.748 0.000 1.124 190 N HN 0.524 nan 8.380 nan 0.000 0.582 191 D N 0.887 121.125 120.400 -0.270 0.000 2.499 191 D HA 0.220 4.866 4.640 0.010 0.000 0.225 191 D C 0.916 177.358 176.300 0.236 0.000 1.124 191 D CA -0.242 53.772 54.000 0.022 0.000 0.938 191 D CB 0.343 41.192 40.800 0.083 0.000 1.014 191 D HN 0.200 nan 8.370 nan 0.000 0.517 192 L N 2.261 123.638 121.223 0.256 0.000 2.131 192 L HA -0.120 4.226 4.340 0.010 0.000 0.210 192 L C 1.918 178.897 176.870 0.181 0.000 1.092 192 L CA 0.934 55.940 54.840 0.278 0.000 0.759 192 L CB 0.184 42.371 42.059 0.213 0.000 0.903 192 L HN 0.353 nan 8.230 nan 0.000 0.435 193 E N -0.178 120.099 120.200 0.128 0.000 2.106 193 E HA -0.170 4.186 4.350 0.010 0.000 0.192 193 E C 2.167 178.831 176.600 0.106 0.000 0.984 193 E CA 1.203 57.661 56.400 0.097 0.000 0.806 193 E CB -0.100 29.637 29.700 0.062 0.000 0.750 193 E HN 0.486 nan 8.360 nan 0.000 0.458 194 A N 0.938 123.832 122.820 0.124 0.000 2.015 194 A HA -0.088 4.238 4.320 0.010 0.000 0.219 194 A C 2.546 180.206 177.584 0.126 0.000 1.163 194 A CA 0.980 53.085 52.037 0.114 0.000 0.646 194 A CB -0.373 18.702 19.000 0.125 0.000 0.806 194 A HN 0.115 nan 8.150 nan 0.000 0.448 195 V N 0.120 120.146 119.914 0.188 0.000 2.323 195 V HA -0.236 3.891 4.120 0.010 0.000 0.244 195 V C 2.383 178.632 176.094 0.258 0.000 1.041 195 V CA 2.228 64.660 62.300 0.220 0.000 1.025 195 V CB -0.643 31.361 31.823 0.302 0.000 0.656 195 V HN 0.534 nan 8.190 nan 0.000 0.451 196 K N 0.555 121.073 120.400 0.197 0.000 2.097 196 K HA -0.138 4.188 4.320 0.010 0.000 0.206 196 K C 2.304 178.986 176.600 0.138 0.000 1.049 196 K CA 1.488 57.873 56.287 0.163 0.000 0.933 196 K CB -0.453 32.107 32.500 0.100 0.000 0.717 196 K HN 0.465 nan 8.250 nan 0.000 0.442 197 A N 1.487 124.366 122.820 0.099 0.000 1.902 197 A HA -0.144 4.182 4.320 0.010 0.000 0.217 197 A C 2.125 179.729 177.584 0.033 0.000 1.181 197 A CA 1.293 53.365 52.037 0.059 0.000 0.623 197 A CB -0.637 18.390 19.000 0.045 0.000 0.818 197 A HN 0.167 nan 8.150 nan 0.000 0.443 198 L N -2.301 118.935 121.223 0.022 0.000 2.083 198 L HA -0.151 4.195 4.340 0.010 0.000 0.209 198 L C 2.450 179.230 176.870 -0.150 0.000 1.083 198 L CA 1.132 55.926 54.840 -0.078 0.000 0.752 198 L CB -0.447 41.534 42.059 -0.130 0.000 0.899 198 L HN 0.391 nan 8.230 nan 0.000 0.433 199 F N -0.132 119.737 119.950 -0.135 0.000 2.098 199 F HA -0.134 4.399 4.527 0.010 0.000 0.294 199 F C 2.567 178.239 175.800 -0.213 0.000 1.107 199 F CA 1.268 59.119 58.000 -0.248 0.000 1.234 199 F CB -0.555 38.166 39.000 -0.466 0.000 1.002 199 F HN -0.037 nan 8.300 nan 0.000 0.472 200 A N -1.047 121.803 122.820 0.051 0.000 2.178 200 A HA -0.178 4.148 4.320 0.010 0.000 0.218 200 A C 1.947 179.537 177.584 0.010 0.000 1.157 200 A CA 1.676 53.733 52.037 0.032 0.000 0.689 200 A CB -0.687 18.342 19.000 0.048 0.000 0.787 200 A HN 0.504 nan 8.150 nan 0.000 0.465 201 E N -0.629 119.562 120.200 -0.015 0.000 2.473 201 E HA 0.060 4.416 4.350 0.010 0.000 0.204 201 E C -0.430 176.141 176.600 -0.047 0.000 0.994 201 E CA -0.104 56.281 56.400 -0.026 0.000 0.945 201 E CB 0.207 29.890 29.700 -0.029 0.000 0.990 201 E HN 0.556 nan 8.360 nan 0.000 0.493 202 N N 1.947 120.603 118.700 -0.074 0.000 2.703 202 N HA 0.217 4.963 4.740 0.010 0.000 0.283 202 N C -2.832 172.633 175.510 -0.075 0.000 1.851 202 N CA -1.075 51.920 53.050 -0.092 0.000 0.826 202 N CB 1.669 40.066 38.487 -0.151 0.000 1.239 202 N HN 0.024 nan 8.380 nan 0.000 0.495 203 P HA 0.068 nan 4.420 nan 0.000 0.264 203 P C 0.999 178.311 177.300 0.020 0.000 1.193 203 P CA 0.712 63.825 63.100 0.021 0.000 0.763 203 P CB 0.487 32.209 31.700 0.036 0.000 0.810 204 G N 2.570 111.403 108.800 0.055 0.000 2.203 204 G HA2 -0.310 3.656 3.960 0.010 0.000 0.263 204 G HA3 -0.310 3.656 3.960 0.010 0.000 0.263 204 G C 0.644 175.546 174.900 0.003 0.000 1.012 204 G CA 0.339 45.465 45.100 0.042 0.000 0.749 204 G HN 0.612 nan 8.290 nan 0.000 0.512 205 E N -1.171 119.011 120.200 -0.030 0.000 2.485 205 E HA 0.199 4.555 4.350 0.010 0.000 0.213 205 E C 0.721 177.261 176.600 -0.100 0.000 0.923 205 E CA -0.427 55.935 56.400 -0.064 0.000 1.054 205 E CB 0.573 30.224 29.700 -0.082 0.000 1.077 205 E HN 0.443 nan 8.360 nan 0.000 0.509 206 I N 1.603 122.087 120.570 -0.143 0.000 2.352 206 I HA 0.124 4.300 4.170 0.010 0.000 0.290 206 I C 1.222 177.304 176.117 -0.058 0.000 1.036 206 I CA 0.069 61.241 61.300 -0.214 0.000 1.336 206 I CB 0.811 38.445 38.000 -0.610 0.000 1.407 206 I HN -0.005 nan 8.210 nan 0.000 0.497 207 A N 5.308 128.099 122.820 -0.049 0.000 1.897 207 A HA 0.424 4.750 4.320 0.010 0.000 0.215 207 A C 1.113 178.731 177.584 0.057 0.000 1.181 207 A CA 1.241 53.286 52.037 0.013 0.000 0.620 207 A CB -0.170 18.825 19.000 -0.008 0.000 0.821 207 A HN 0.910 nan 8.150 nan 0.000 0.443 208 G N -3.048 105.768 108.800 0.027 0.000 2.321 208 G HA2 0.438 4.404 3.960 0.010 0.000 0.296 208 G HA3 0.438 4.404 3.960 0.010 0.000 0.296 208 G C -1.729 173.201 174.900 0.051 0.000 1.287 208 G CA 0.025 45.176 45.100 0.085 0.000 0.846 208 G HN 0.544 nan 8.290 nan 0.000 0.508 209 V N 0.778 120.750 119.914 0.098 0.000 2.448 209 V HA 0.677 4.803 4.120 0.010 0.000 0.295 209 V C -0.259 175.902 176.094 0.113 0.000 1.025 209 V CA -0.643 61.712 62.300 0.092 0.000 0.859 209 V CB 1.494 33.423 31.823 0.177 0.000 0.988 209 V HN 0.756 nan 8.190 nan 0.000 0.431 210 I N 6.934 127.551 120.570 0.079 0.000 2.406 210 I HA 0.759 4.935 4.170 0.010 0.000 0.290 210 I C -1.004 175.232 176.117 0.199 0.000 0.999 210 I CA -0.616 60.714 61.300 0.051 0.000 1.124 210 I CB 1.368 39.259 38.000 -0.182 0.000 1.289 210 I HN 0.759 nan 8.210 nan 0.000 0.441 211 L N 3.560 124.981 121.223 0.331 0.000 2.568 211 L HA 0.635 4.981 4.340 0.010 0.000 0.257 211 L C -1.429 175.631 176.870 0.317 0.000 1.024 211 L CA -0.908 54.231 54.840 0.498 0.000 0.854 211 L CB 2.011 44.418 42.059 0.579 0.000 1.460 211 L HN 0.451 nan 8.230 nan 0.000 0.409 212 E N 2.540 122.893 120.200 0.255 0.000 2.105 212 E HA 0.223 4.579 4.350 0.010 0.000 0.285 212 E C -1.770 174.824 176.600 -0.011 0.000 1.055 212 E CA -1.719 54.715 56.400 0.056 0.000 0.843 212 E CB 1.258 30.939 29.700 -0.031 0.000 1.067 212 E HN 0.489 nan 8.360 nan 0.000 0.398 213 P HA -0.161 nan 4.420 nan 0.000 0.217 213 P C 0.182 177.409 177.300 -0.122 0.000 1.148 213 P CA 1.353 64.225 63.100 -0.380 0.000 0.828 213 P CB 0.507 31.674 31.700 -0.889 0.000 0.783 214 I N -0.408 120.067 120.570 -0.158 0.000 2.468 214 I HA 0.157 4.333 4.170 0.010 0.000 0.285 214 I C -0.170 175.817 176.117 -0.216 0.000 1.039 214 I CA -1.138 60.053 61.300 -0.182 0.000 1.074 214 I CB 2.932 40.810 38.000 -0.203 0.000 1.228 214 I HN -0.374 nan 8.210 nan 0.000 0.436 215 V N 5.397 125.097 119.914 -0.357 0.000 2.715 215 V HA 0.250 4.376 4.120 0.010 0.000 0.299 215 V C 1.105 177.080 176.094 -0.198 0.000 1.054 215 V CA 0.663 62.757 62.300 -0.343 0.000 1.077 215 V CB 1.255 32.730 31.823 -0.581 0.000 0.972 215 V HN 1.034 nan 8.190 nan 0.000 0.484 216 G N 2.177 110.936 108.800 -0.069 0.000 3.314 216 G HA2 0.027 3.993 3.960 0.010 0.000 0.230 216 G HA3 0.027 3.993 3.960 0.010 0.000 0.230 216 G C 0.629 175.547 174.900 0.029 0.000 1.058 216 G CA -0.183 44.938 45.100 0.035 0.000 0.926 216 G HN 0.592 nan 8.290 nan 0.000 0.564 217 N N 1.100 119.794 118.700 -0.011 0.000 2.280 217 N HA 0.036 4.782 4.740 0.010 0.000 0.192 217 N C 0.735 176.236 175.510 -0.016 0.000 1.109 217 N CA 0.696 53.737 53.050 -0.015 0.000 0.855 217 N CB 0.738 39.204 38.487 -0.035 0.000 0.974 217 N HN 0.332 nan 8.380 nan 0.000 0.482 218 S N -0.921 114.803 115.700 0.039 0.000 2.825 218 S HA 0.537 5.013 4.470 0.010 0.000 0.242 218 S C 0.516 175.335 174.600 0.365 0.000 0.980 218 S CA -0.197 58.114 58.200 0.184 0.000 1.107 218 S CB 0.921 64.171 63.200 0.083 0.000 1.172 218 S HN 0.346 nan 8.310 nan 0.000 0.483 219 G N 1.541 110.483 108.800 0.236 0.000 2.660 219 G HA2 -0.038 3.928 3.960 0.010 0.000 0.247 219 G HA3 -0.038 3.928 3.960 0.010 0.000 0.247 219 G C -0.839 174.156 174.900 0.158 0.000 1.328 219 G CA -0.636 44.544 45.100 0.133 0.000 0.884 219 G HN 0.870 nan 8.290 nan 0.000 0.531 220 F N 1.043 120.984 119.950 -0.015 0.000 2.404 220 F HA 0.767 5.300 4.527 0.010 0.000 0.358 220 F C 0.447 176.316 175.800 0.115 0.000 1.120 220 F CA -1.054 56.942 58.000 -0.008 0.000 1.144 220 F CB 0.390 39.334 39.000 -0.094 0.000 1.133 220 F HN 0.441 nan 8.300 nan 0.000 0.495 221 I N 7.335 127.608 120.570 -0.496 0.000 2.447 221 I HA 0.308 4.484 4.170 0.010 0.000 0.287 221 I C -0.922 174.894 176.117 -0.502 0.000 1.023 221 I CA -1.058 59.993 61.300 -0.414 0.000 1.083 221 I CB 1.811 39.624 38.000 -0.312 0.000 1.245 221 I HN 0.196 nan 8.210 nan 0.000 0.434 222 V N 7.620 127.338 119.914 -0.327 0.000 2.644 222 V HA 0.368 4.494 4.120 0.010 0.000 0.295 222 V C -1.860 174.302 176.094 0.113 0.000 1.053 222 V CA -1.485 60.751 62.300 -0.106 0.000 0.987 222 V CB 1.644 33.473 31.823 0.010 0.000 1.006 222 V HN 0.595 nan 8.190 nan 0.000 0.472 223 P HA 0.170 nan 4.420 nan 0.000 0.275 223 P C -0.838 176.521 177.300 0.100 0.000 1.228 223 P CA -0.417 62.802 63.100 0.199 0.000 0.786 223 P CB 0.744 32.651 31.700 0.346 0.000 0.927 224 D N 0.490 120.879 120.400 -0.018 0.000 2.368 224 D HA 0.209 4.855 4.640 0.010 0.000 0.240 224 D C 0.526 176.842 176.300 0.028 0.000 1.169 224 D CA 0.195 54.186 54.000 -0.016 0.000 0.906 224 D CB 0.401 41.130 40.800 -0.120 0.000 1.187 224 D HN 0.377 nan 8.370 nan 0.000 0.435 225 A N 0.209 123.027 122.820 -0.004 0.000 2.546 225 A HA 0.434 4.760 4.320 0.010 0.000 0.243 225 A C 1.458 179.057 177.584 0.025 0.000 1.063 225 A CA 0.633 52.662 52.037 -0.014 0.000 0.757 225 A CB -0.270 18.711 19.000 -0.032 0.000 0.991 225 A HN 0.804 nan 8.150 nan 0.000 0.503 226 G N 1.266 110.084 108.800 0.031 0.000 2.234 226 G HA2 -0.360 3.606 3.960 0.010 0.000 0.260 226 G HA3 -0.360 3.606 3.960 0.010 0.000 0.260 226 G C 0.881 175.835 174.900 0.089 0.000 0.987 226 G CA 1.066 46.193 45.100 0.045 0.000 0.625 226 G HN 1.378 nan 8.290 nan 0.000 0.532 227 F N 1.339 121.260 119.950 -0.049 0.000 2.095 227 F HA 0.123 4.656 4.527 0.010 0.000 0.298 227 F C 2.503 178.287 175.800 -0.027 0.000 1.104 227 F CA 2.315 60.272 58.000 -0.072 0.000 1.232 227 F CB -0.358 38.549 39.000 -0.155 0.000 0.987 227 F HN 0.225 nan 8.300 nan 0.000 0.475 228 L N -0.360 120.819 121.223 -0.073 0.000 2.072 228 L HA -0.146 4.200 4.340 0.010 0.000 0.205 228 L C 2.274 179.123 176.870 -0.034 0.000 1.079 228 L CA 1.353 56.141 54.840 -0.086 0.000 0.752 228 L CB -0.809 41.336 42.059 0.143 0.000 0.906 228 L HN 0.043 nan 8.230 nan 0.000 0.436 229 E N 0.529 120.732 120.200 0.005 0.000 2.153 229 E HA -0.146 4.210 4.350 0.010 0.000 0.194 229 E C 2.162 178.738 176.600 -0.039 0.000 0.988 229 E CA 1.182 57.581 56.400 -0.001 0.000 0.811 229 E CB -0.444 29.261 29.700 0.008 0.000 0.746 229 E HN 0.464 nan 8.360 nan 0.000 0.466 230 G N 0.363 109.125 108.800 -0.063 0.000 2.394 230 G HA2 -0.181 3.786 3.960 0.010 0.000 0.215 230 G HA3 -0.181 3.786 3.960 0.010 0.000 0.215 230 G C 1.490 176.325 174.900 -0.108 0.000 1.165 230 G CA 0.306 45.364 45.100 -0.070 0.000 0.784 230 G HN 0.156 nan 8.290 nan 0.000 0.535 231 L N -0.261 120.849 121.223 -0.189 0.000 2.131 231 L HA -0.018 4.329 4.340 0.010 0.000 0.210 231 L C 3.058 179.883 176.870 -0.075 0.000 1.092 231 L CA 0.613 55.364 54.840 -0.149 0.000 0.759 231 L CB -0.332 41.590 42.059 -0.228 0.000 0.903 231 L HN 0.106 nan 8.230 nan 0.000 0.435 232 R N 0.601 121.061 120.500 -0.067 0.000 2.066 232 R HA -0.135 4.211 4.340 0.010 0.000 0.232 232 R C 2.010 178.266 176.300 -0.074 0.000 1.131 232 R CA 1.428 57.490 56.100 -0.063 0.000 0.955 232 R CB -0.257 30.014 30.300 -0.049 0.000 0.851 232 R HN 0.430 nan 8.270 nan 0.000 0.432 233 E N 0.592 120.747 120.200 -0.075 0.000 2.012 233 E HA -0.185 4.171 4.350 0.010 0.000 0.197 233 E C 1.865 178.392 176.600 -0.122 0.000 1.007 233 E CA 1.454 57.803 56.400 -0.086 0.000 0.816 233 E CB -0.350 29.308 29.700 -0.070 0.000 0.762 233 E HN 0.283 nan 8.360 nan 0.000 0.451 234 I N 1.272 121.762 120.570 -0.132 0.000 2.567 234 I HA -0.167 4.009 4.170 0.010 0.000 0.257 234 I C 2.031 177.973 176.117 -0.292 0.000 1.184 234 I CA 2.012 63.191 61.300 -0.202 0.000 1.451 234 I CB -1.403 36.480 38.000 -0.195 0.000 1.089 234 I HN 0.098 nan 8.210 nan 0.000 0.441 235 T N -0.590 113.851 114.554 -0.188 0.000 2.937 235 T HA 0.056 4.412 4.350 0.010 0.000 0.260 235 T C 2.171 176.830 174.700 -0.069 0.000 1.051 235 T CA 0.730 62.767 62.100 -0.105 0.000 1.141 235 T CB -0.756 68.125 68.868 0.020 0.000 0.879 235 T HN 0.400 nan 8.240 nan 0.000 0.459 236 L N 0.935 122.105 121.223 -0.090 0.000 2.083 236 L HA -0.037 4.310 4.340 0.010 0.000 0.209 236 L C 3.047 179.844 176.870 -0.122 0.000 1.083 236 L CA 1.738 56.530 54.840 -0.080 0.000 0.752 236 L CB -0.491 41.521 42.059 -0.079 0.000 0.899 236 L HN 0.414 nan 8.230 nan 0.000 0.433 237 E N -0.349 119.720 120.200 -0.218 0.000 2.150 237 E HA -0.209 4.148 4.350 0.010 0.000 0.193 237 E C 0.873 177.173 176.600 -0.500 0.000 0.985 237 E CA 1.073 57.251 56.400 -0.371 0.000 0.814 237 E CB 0.147 29.549 29.700 -0.497 0.000 0.752 237 E HN 0.626 nan 8.360 nan 0.000 0.466 238 H N 0.042 119.033 119.070 -0.131 0.000 2.487 238 H HA 0.146 4.708 4.556 0.010 0.000 0.290 238 H C -0.708 174.644 175.328 0.041 0.000 1.081 238 H CA -0.034 55.993 56.048 -0.035 0.000 1.116 238 H CB 0.521 30.271 29.762 -0.021 0.000 1.560 238 H HN 0.058 nan 8.280 nan 0.000 0.548 239 D N 0.757 121.194 120.400 0.062 0.000 2.686 239 D HA -0.178 4.468 4.640 0.010 0.000 0.235 239 D C 0.003 176.384 176.300 0.135 0.000 1.160 239 D CA 0.993 55.039 54.000 0.076 0.000 0.645 239 D CB -0.969 39.863 40.800 0.053 0.000 1.039 239 D HN 0.592 nan 8.370 nan 0.000 0.423 240 A N -0.133 122.785 122.820 0.163 0.000 2.322 240 A HA 0.689 5.015 4.320 0.010 0.000 0.327 240 A C -0.177 177.491 177.584 0.140 0.000 1.134 240 A CA -0.639 51.522 52.037 0.205 0.000 0.831 240 A CB 1.225 20.455 19.000 0.383 0.000 1.288 240 A HN 0.098 nan 8.150 nan 0.000 0.472 241 L N 0.606 121.904 121.223 0.125 0.000 2.334 241 L HA 0.435 4.781 4.340 0.010 0.000 0.277 241 L C -0.380 176.516 176.870 0.043 0.000 1.075 241 L CA -0.297 54.580 54.840 0.061 0.000 0.804 241 L CB 1.170 43.257 42.059 0.045 0.000 1.174 241 L HN 0.608 nan 8.230 nan 0.000 0.438 242 L N 4.994 126.205 121.223 -0.021 0.000 2.264 242 L HA 0.504 4.851 4.340 0.010 0.000 0.287 242 L C -0.788 176.026 176.870 -0.094 0.000 1.039 242 L CA -0.115 54.697 54.840 -0.046 0.000 0.829 242 L CB 1.018 42.993 42.059 -0.140 0.000 1.211 242 L HN 0.287 nan 8.230 nan 0.000 0.427 243 V N 5.544 125.470 119.914 0.019 0.000 2.384 243 V HA 0.422 4.548 4.120 0.010 0.000 0.287 243 V C -0.387 175.857 176.094 0.249 0.000 1.020 243 V CA -0.584 61.743 62.300 0.045 0.000 0.850 243 V CB 1.144 32.986 31.823 0.031 0.000 0.987 243 V HN 0.401 nan 8.190 nan 0.000 0.436 244 F N 2.840 122.795 119.950 0.007 0.000 2.391 244 F HA 0.369 4.902 4.527 0.010 0.000 0.359 244 F C 0.549 176.360 175.800 0.019 0.000 1.122 244 F CA -1.532 56.482 58.000 0.022 0.000 1.120 244 F CB 1.206 40.206 39.000 0.001 0.000 1.142 244 F HN 0.524 nan 8.300 nan 0.000 0.483 245 D N 3.924 124.445 120.400 0.202 0.000 2.422 245 D HA 0.051 4.698 4.640 0.010 0.000 0.227 245 D C 0.261 176.617 176.300 0.093 0.000 1.190 245 D CA 0.206 54.288 54.000 0.136 0.000 0.905 245 D CB 0.308 41.239 40.800 0.218 0.000 1.034 245 D HN 0.551 nan 8.370 nan 0.000 0.507 246 E N 2.842 123.090 120.200 0.080 0.000 2.411 246 E HA 0.050 4.406 4.350 0.010 0.000 0.204 246 E C 1.460 178.090 176.600 0.050 0.000 1.059 246 E CA -0.168 56.252 56.400 0.033 0.000 1.112 246 E CB 0.979 30.679 29.700 -0.001 0.000 1.168 246 E HN 0.320 nan 8.360 nan 0.000 0.445 247 V N 0.842 120.801 119.914 0.074 0.000 2.407 247 V HA -0.242 3.884 4.120 0.010 0.000 0.248 247 V C 2.116 178.269 176.094 0.097 0.000 1.055 247 V CA 1.756 64.112 62.300 0.093 0.000 1.049 247 V CB -0.207 31.669 31.823 0.088 0.000 0.662 247 V HN 0.404 nan 8.190 nan 0.000 0.455 248 M N -0.344 119.313 119.600 0.096 0.000 2.657 248 M HA -0.051 4.435 4.480 0.010 0.000 0.262 248 M C 2.198 178.567 176.300 0.115 0.000 1.213 248 M CA 1.493 56.862 55.300 0.116 0.000 1.182 248 M CB 0.186 32.896 32.600 0.183 0.000 1.303 248 M HN 0.516 nan 8.290 nan 0.000 0.501 249 T N -1.626 112.975 114.554 0.077 0.000 3.014 249 T HA 0.155 4.511 4.350 0.010 0.000 0.263 249 T C 1.184 175.884 174.700 -0.001 0.000 1.078 249 T CA 0.450 62.576 62.100 0.044 0.000 1.135 249 T CB -1.075 67.771 68.868 -0.036 0.000 0.895 249 T HN 0.401 nan 8.240 nan 0.000 0.480 250 G N 0.359 109.141 108.800 -0.030 0.000 2.353 250 G HA2 0.340 4.306 3.960 0.010 0.000 0.239 250 G HA3 0.340 4.306 3.960 0.010 0.000 0.239 250 G C -0.002 174.878 174.900 -0.034 0.000 1.295 250 G CA -0.403 44.594 45.100 -0.171 0.000 0.884 250 G HN 0.314 nan 8.290 nan 0.000 0.537 251 F N -0.727 119.224 119.950 0.001 0.000 2.778 251 F HA -0.280 4.253 4.527 0.010 0.000 0.399 251 F C 2.032 177.978 175.800 0.242 0.000 0.604 251 F CA 1.719 59.771 58.000 0.087 0.000 1.106 251 F CB -1.041 37.999 39.000 0.066 0.000 1.643 251 F HN 0.592 nan 8.300 nan 0.000 0.290 252 R N 0.485 121.153 120.500 0.280 0.000 2.072 252 R HA 0.153 4.500 4.340 0.010 0.000 0.214 252 R C 2.075 178.541 176.300 0.277 0.000 1.168 252 R CA 0.926 57.214 56.100 0.313 0.000 1.020 252 R CB -0.054 30.380 30.300 0.223 0.000 0.914 252 R HN 0.193 nan 8.270 nan 0.000 0.449 253 I N 1.185 121.816 120.570 0.102 0.000 2.361 253 I HA -0.015 4.161 4.170 0.010 0.000 0.251 253 I C 0.951 176.989 176.117 -0.131 0.000 1.133 253 I CA 1.185 62.495 61.300 0.018 0.000 1.413 253 I CB -0.937 37.013 38.000 -0.085 0.000 1.073 253 I HN 0.345 nan 8.210 nan 0.000 0.424 254 A N -2.072 120.550 122.820 -0.330 0.000 2.515 254 A HA 0.305 4.631 4.320 0.010 0.000 0.292 254 A C 0.137 177.340 177.584 -0.634 0.000 1.065 254 A CA -0.549 51.050 52.037 -0.730 0.000 0.641 254 A CB -0.192 18.600 19.000 -0.346 0.000 1.306 254 A HN 0.016 nan 8.150 nan 0.000 0.441 255 Y N 0.723 120.599 120.300 -0.706 0.000 2.165 255 Y HA 0.020 4.576 4.550 0.010 0.000 0.286 255 Y C 2.016 177.818 175.900 -0.164 0.000 1.155 255 Y CA 3.004 61.046 58.100 -0.097 0.000 1.164 255 Y CB -0.088 38.430 38.460 0.098 0.000 0.978 255 Y HN 0.725 nan 8.280 nan 0.000 0.513 256 G N -0.785 107.894 108.800 -0.201 0.000 3.371 256 G HA2 0.415 4.381 3.960 0.010 0.000 0.248 256 G HA3 0.415 4.381 3.960 0.010 0.000 0.248 256 G C 0.611 175.326 174.900 -0.308 0.000 1.161 256 G CA 0.295 45.216 45.100 -0.297 0.000 0.796 256 G HN 0.798 nan 8.290 nan 0.000 0.539 257 G N -0.704 107.899 108.800 -0.329 0.000 2.750 257 G HA2 -0.209 3.758 3.960 0.010 0.000 0.228 257 G HA3 -0.209 3.758 3.960 0.010 0.000 0.228 257 G C 1.007 175.787 174.900 -0.201 0.000 1.367 257 G CA -0.269 44.676 45.100 -0.258 0.000 0.871 257 G HN 0.627 nan 8.290 nan 0.000 0.560 258 V N 1.241 121.020 119.914 -0.224 0.000 2.282 258 V HA -0.320 3.806 4.120 0.010 0.000 0.249 258 V C 3.135 179.145 176.094 -0.140 0.000 1.057 258 V CA 3.401 65.499 62.300 -0.337 0.000 1.032 258 V CB -1.042 30.511 31.823 -0.450 0.000 0.645 258 V HN 0.971 nan 8.190 nan 0.000 0.447 259 Q N 0.620 120.450 119.800 0.050 0.000 2.217 259 Q HA -0.325 4.021 4.340 0.010 0.000 0.209 259 Q C 2.117 178.177 176.000 0.100 0.000 0.988 259 Q CA 2.468 58.402 55.803 0.219 0.000 0.878 259 Q CB -0.453 28.448 28.738 0.271 0.000 0.909 259 Q HN 0.813 nan 8.270 nan 0.000 0.424 260 E N 0.671 120.882 120.200 0.019 0.000 2.060 260 E HA -0.158 4.198 4.350 0.010 0.000 0.189 260 E C 1.913 178.544 176.600 0.052 0.000 0.974 260 E CA 0.734 57.146 56.400 0.019 0.000 0.808 260 E CB 0.132 29.818 29.700 -0.023 0.000 0.768 260 E HN 0.161 nan 8.360 nan 0.000 0.453 261 K N 0.350 120.760 120.400 0.017 0.000 1.991 261 K HA -0.131 4.196 4.320 0.010 0.000 0.212 261 K C 1.536 178.347 176.600 0.352 0.000 1.049 261 K CA 1.552 57.897 56.287 0.097 0.000 0.932 261 K CB -0.447 32.016 32.500 -0.061 0.000 0.717 261 K HN 0.144 nan 8.250 nan 0.000 0.441 262 F N 0.106 120.081 119.950 0.041 0.000 2.797 262 F HA 0.302 4.835 4.527 0.011 0.000 0.302 262 F C 1.353 177.188 175.800 0.058 0.000 1.130 262 F CA 0.249 58.279 58.000 0.051 0.000 1.387 262 F CB -0.590 38.442 39.000 0.053 0.000 1.107 262 F HN 0.352 nan 8.300 nan 0.000 0.577 263 G N 1.022 109.961 108.800 0.232 0.000 2.225 263 G HA2 -0.245 3.721 3.960 0.010 0.000 0.267 263 G HA3 -0.245 3.721 3.960 0.010 0.000 0.267 263 G C -0.119 174.858 174.900 0.128 0.000 1.024 263 G CA 0.345 45.530 45.100 0.143 0.000 0.784 263 G HN 0.184 nan 8.290 nan 0.000 0.507 264 V N 0.771 120.793 119.914 0.180 0.000 2.409 264 V HA 0.562 4.689 4.120 0.010 0.000 0.291 264 V C 0.449 176.584 176.094 0.068 0.000 1.020 264 V CA -0.268 62.116 62.300 0.141 0.000 0.848 264 V CB 1.883 33.846 31.823 0.234 0.000 0.990 264 V HN 0.283 nan 8.190 nan 0.000 0.430 265 T N 8.429 122.953 114.554 -0.050 0.000 2.733 265 T HA 0.397 4.753 4.350 0.010 0.000 0.294 265 T C -2.160 172.365 174.700 -0.291 0.000 0.956 265 T CA -0.781 61.231 62.100 -0.146 0.000 0.987 265 T CB 1.492 70.306 68.868 -0.089 0.000 0.920 265 T HN 0.528 nan 8.240 nan 0.000 0.470 266 P HA 0.408 nan 4.420 nan 0.000 0.302 266 P C -0.086 177.030 177.300 -0.306 0.000 1.307 266 P CA -0.419 62.339 63.100 -0.569 0.000 0.754 266 P CB 1.394 32.479 31.700 -1.025 0.000 1.298 267 D N -1.392 118.861 120.400 -0.245 0.000 2.324 267 D HA 0.171 4.817 4.640 0.010 0.000 0.212 267 D C 0.151 176.359 176.300 -0.154 0.000 0.984 267 D CA 0.944 54.838 54.000 -0.177 0.000 0.885 267 D CB 0.314 41.020 40.800 -0.156 0.000 0.996 267 D HN 0.054 nan 8.370 nan 0.000 0.505 268 L N 0.223 121.365 121.223 -0.134 0.000 2.482 268 L HA 0.349 4.695 4.340 0.010 0.000 0.263 268 L C -0.600 176.247 176.870 -0.038 0.000 0.957 268 L CA -0.521 54.277 54.840 -0.071 0.000 0.836 268 L CB 2.194 44.224 42.059 -0.047 0.000 1.324 268 L HN -0.156 nan 8.230 nan 0.000 0.406 269 T N -0.310 114.248 114.554 0.007 0.000 2.912 269 T HA 0.805 5.162 4.350 0.010 0.000 0.299 269 T C -0.544 174.205 174.700 0.082 0.000 1.052 269 T CA -0.171 61.963 62.100 0.057 0.000 0.996 269 T CB 1.602 70.504 68.868 0.057 0.000 1.070 269 T HN 0.725 nan 8.240 nan 0.000 0.465 270 T N 2.504 117.115 114.554 0.096 0.000 2.859 270 T HA 0.763 5.119 4.350 0.010 0.000 0.281 270 T C -0.316 174.446 174.700 0.102 0.000 1.005 270 T CA -0.835 61.332 62.100 0.112 0.000 1.025 270 T CB 0.834 69.751 68.868 0.083 0.000 0.977 270 T HN 0.636 nan 8.240 nan 0.000 0.458 271 L N 1.630 122.929 121.223 0.127 0.000 2.341 271 L HA 0.902 5.248 4.340 0.010 0.000 0.267 271 L C 0.680 177.646 176.870 0.161 0.000 1.009 271 L CA -0.779 54.151 54.840 0.149 0.000 0.819 271 L CB 2.241 44.420 42.059 0.200 0.000 1.323 271 L HN 1.076 nan 8.230 nan 0.000 0.425 272 G N -0.435 108.464 108.800 0.164 0.000 2.588 272 G HA2 0.320 4.286 3.960 0.010 0.000 0.281 272 G HA3 0.320 4.286 3.960 0.010 0.000 0.281 272 G C -0.524 174.452 174.900 0.127 0.000 1.223 272 G CA -0.188 44.995 45.100 0.137 0.000 0.871 272 G HN 0.519 nan 8.290 nan 0.000 0.492 273 K N -0.954 119.504 120.400 0.096 0.000 5.240 273 K HA -0.348 3.978 4.320 0.010 0.000 0.296 273 K C 2.098 178.728 176.600 0.050 0.000 0.663 273 K CA 2.532 58.860 56.287 0.068 0.000 1.051 273 K CB -1.166 31.366 32.500 0.053 0.000 0.767 273 K HN 0.355 nan 8.250 nan 0.000 0.850 274 I N 0.863 121.469 120.570 0.059 0.000 2.423 274 I HA -0.227 3.949 4.170 0.010 0.000 0.254 274 I C 2.475 178.568 176.117 -0.039 0.000 1.151 274 I CA 1.138 62.455 61.300 0.028 0.000 1.421 274 I CB -0.218 37.841 38.000 0.099 0.000 1.079 274 I HN 0.336 nan 8.210 nan 0.000 0.431 275 I N 0.646 121.218 120.570 0.004 0.000 2.756 275 I HA -0.172 4.004 4.170 0.010 0.000 0.262 275 I C 2.140 178.215 176.117 -0.069 0.000 1.225 275 I CA 1.253 62.506 61.300 -0.079 0.000 1.472 275 I CB -0.159 37.893 38.000 0.086 0.000 1.094 275 I HN 0.203 nan 8.210 nan 0.000 0.454 276 G N -0.433 108.352 108.800 -0.025 0.000 2.683 276 G HA2 0.066 4.033 3.960 0.010 0.000 0.213 276 G HA3 0.066 4.033 3.960 0.010 0.000 0.213 276 G C 1.319 176.194 174.900 -0.041 0.000 1.142 276 G CA 0.498 45.579 45.100 -0.030 0.000 0.793 276 G HN 0.550 nan 8.290 nan 0.000 0.534 277 G N -0.792 107.982 108.800 -0.043 0.000 2.180 277 G HA2 0.162 4.129 3.960 0.010 0.000 0.263 277 G HA3 0.162 4.129 3.960 0.010 0.000 0.263 277 G C 1.166 176.066 174.900 -0.000 0.000 0.989 277 G CA 1.276 46.352 45.100 -0.039 0.000 0.692 277 G HN 1.868 nan 8.290 nan 0.000 0.526 278 G N -2.735 106.077 108.800 0.019 0.000 2.296 278 G HA2 0.096 4.063 3.960 0.010 0.000 0.188 278 G HA3 0.096 4.063 3.960 0.010 0.000 0.188 278 G C 0.071 174.997 174.900 0.043 0.000 1.000 278 G CA 0.302 45.432 45.100 0.050 0.000 0.672 278 G HN 1.069 nan 8.290 nan 0.000 0.483 279 L N 1.067 122.301 121.223 0.019 0.000 2.332 279 L HA 0.704 5.050 4.340 0.010 0.000 0.269 279 L C -2.198 174.683 176.870 0.018 0.000 1.016 279 L CA -2.335 52.512 54.840 0.013 0.000 0.809 279 L CB 1.108 43.159 42.059 -0.014 0.000 1.280 279 L HN -0.174 nan 8.230 nan 0.000 0.447 280 P HA 0.272 nan 4.420 nan 0.000 0.273 280 P C -1.349 175.967 177.300 0.027 0.000 1.319 280 P CA 0.070 63.190 63.100 0.033 0.000 0.885 280 P CB 0.451 32.172 31.700 0.035 0.000 1.015 281 V N 2.878 122.817 119.914 0.041 0.000 2.971 281 V HA 0.881 5.007 4.120 0.010 0.000 0.309 281 V C 0.340 176.494 176.094 0.102 0.000 1.130 281 V CA -0.585 61.747 62.300 0.053 0.000 0.964 281 V CB 2.456 34.284 31.823 0.008 0.000 1.029 281 V HN 0.610 nan 8.190 nan 0.000 0.427 282 G N 0.946 109.836 108.800 0.150 0.000 2.708 282 G HA2 1.026 4.992 3.960 0.010 0.000 0.289 282 G HA3 1.026 4.992 3.960 0.010 0.000 0.289 282 G C -1.275 173.765 174.900 0.232 0.000 1.416 282 G CA -0.180 45.024 45.100 0.173 0.000 0.829 282 G HN 1.518 nan 8.290 nan 0.000 0.480 283 A N -0.978 121.966 122.820 0.207 0.000 2.583 283 A HA 0.814 5.140 4.320 0.010 0.000 0.292 283 A C -1.767 175.907 177.584 0.150 0.000 1.045 283 A CA -0.582 51.528 52.037 0.122 0.000 0.672 283 A CB 1.035 20.092 19.000 0.094 0.000 1.283 283 A HN 2.248 nan 8.150 nan 0.000 0.419 284 Y N -1.257 119.003 120.300 -0.068 0.000 2.544 284 Y HA 0.886 5.442 4.550 0.009 0.000 0.342 284 Y C -0.049 175.786 175.900 -0.109 0.000 1.062 284 Y CA -0.565 57.498 58.100 -0.062 0.000 1.023 284 Y CB 1.061 39.496 38.460 -0.041 0.000 1.308 284 Y HN 1.801 nan 8.280 nan 0.000 0.457 285 G N -0.344 108.442 108.800 -0.024 0.000 2.550 285 G HA2 0.703 4.669 3.960 0.010 0.000 0.293 285 G HA3 0.703 4.669 3.960 0.010 0.000 0.293 285 G C -0.891 173.978 174.900 -0.052 0.000 1.402 285 G CA -0.265 44.767 45.100 -0.113 0.000 0.784 285 G HN 1.680 nan 8.290 nan 0.000 0.482 286 G N -0.921 107.830 108.800 -0.082 0.000 2.441 286 G HA2 0.451 4.418 3.960 0.010 0.000 0.225 286 G HA3 0.451 4.418 3.960 0.010 0.000 0.225 286 G C -1.335 173.504 174.900 -0.102 0.000 1.200 286 G CA -0.789 44.257 45.100 -0.090 0.000 0.947 286 G HN 0.620 nan 8.290 nan 0.000 0.484 287 K N 0.988 121.313 120.400 -0.124 0.000 2.489 287 K HA 0.130 4.456 4.320 0.010 0.000 0.278 287 K C 1.433 177.968 176.600 -0.109 0.000 1.000 287 K CA -0.311 55.905 56.287 -0.119 0.000 1.012 287 K CB 1.332 33.744 32.500 -0.148 0.000 0.903 287 K HN 0.678 nan 8.250 nan 0.000 0.485 288 R N 2.536 122.991 120.500 -0.076 0.000 2.091 288 R HA -0.174 4.172 4.340 0.010 0.000 0.238 288 R C 1.380 177.651 176.300 -0.048 0.000 1.136 288 R CA 1.748 57.814 56.100 -0.057 0.000 0.959 288 R CB 0.196 30.473 30.300 -0.037 0.000 0.856 288 R HN 0.645 nan 8.270 nan 0.000 0.437 289 E N 0.332 120.507 120.200 -0.042 0.000 2.333 289 E HA -0.181 4.176 4.350 0.010 0.000 0.198 289 E C 1.939 178.533 176.600 -0.010 0.000 1.007 289 E CA 1.019 57.423 56.400 0.007 0.000 0.845 289 E CB -0.246 29.490 29.700 0.059 0.000 0.766 289 E HN 0.531 nan 8.360 nan 0.000 0.507 290 I N 0.238 120.697 120.570 -0.184 0.000 2.494 290 I HA -0.100 4.076 4.170 0.010 0.000 0.250 290 I C 2.365 178.428 176.117 -0.089 0.000 1.112 290 I CA 0.424 61.532 61.300 -0.321 0.000 1.438 290 I CB -0.240 37.427 38.000 -0.555 0.000 1.111 290 I HN -0.029 nan 8.210 nan 0.000 0.431 291 M N 0.413 119.969 119.600 -0.073 0.000 2.279 291 M HA -0.153 4.333 4.480 0.010 0.000 0.264 291 M C 2.099 178.396 176.300 -0.004 0.000 1.062 291 M CA 1.353 56.634 55.300 -0.030 0.000 1.099 291 M CB -1.039 31.519 32.600 -0.070 0.000 1.394 291 M HN 0.271 nan 8.290 nan 0.000 0.426 292 Q N -0.069 119.734 119.800 0.005 0.000 2.368 292 Q HA -0.081 4.266 4.340 0.010 0.000 0.210 292 Q C 1.805 177.833 176.000 0.046 0.000 0.982 292 Q CA 0.991 56.808 55.803 0.023 0.000 0.884 292 Q CB -0.334 28.424 28.738 0.032 0.000 0.933 292 Q HN 0.391 nan 8.270 nan 0.000 0.460 293 L N -0.641 120.622 121.223 0.067 0.000 2.492 293 L HA -0.006 4.340 4.340 0.010 0.000 0.223 293 L C 0.478 177.390 176.870 0.069 0.000 1.132 293 L CA 0.473 55.361 54.840 0.080 0.000 0.850 293 L CB 0.039 42.166 42.059 0.115 0.000 0.966 293 L HN -0.165 nan 8.230 nan 0.000 0.454 294 V N 0.393 120.343 119.914 0.059 0.000 2.530 294 V HA 0.455 4.581 4.120 0.010 0.000 0.282 294 V C 0.840 176.955 176.094 0.035 0.000 1.048 294 V CA -0.971 61.363 62.300 0.056 0.000 0.997 294 V CB 0.731 32.591 31.823 0.060 0.000 0.987 294 V HN 0.229 nan 8.190 nan 0.000 0.477 295 A N 7.349 130.191 122.820 0.036 0.000 2.425 295 A HA 0.443 4.769 4.320 0.010 0.000 0.242 295 A C -0.778 176.806 177.584 0.001 0.000 1.077 295 A CA -0.878 51.185 52.037 0.043 0.000 0.781 295 A CB -0.080 18.979 19.000 0.099 0.000 1.020 295 A HN 0.791 nan 8.150 nan 0.000 0.494 296 P HA 0.129 nan 4.420 nan 0.000 0.255 296 P C 0.769 178.092 177.300 0.039 0.000 1.301 296 P CA 0.927 64.056 63.100 0.048 0.000 0.817 296 P CB 0.362 32.090 31.700 0.047 0.000 1.259 297 A N -0.112 122.725 122.820 0.027 0.000 1.935 297 A HA 0.408 4.734 4.320 0.010 0.000 0.214 297 A C 1.423 179.028 177.584 0.035 0.000 1.178 297 A CA 1.208 53.260 52.037 0.025 0.000 0.640 297 A CB -0.746 18.261 19.000 0.012 0.000 0.825 297 A HN 0.361 nan 8.150 nan 0.000 0.447 298 G N -1.894 106.932 108.800 0.044 0.000 3.175 298 G HA2 0.493 4.459 3.960 0.010 0.000 0.255 298 G HA3 0.493 4.459 3.960 0.010 0.000 0.255 298 G C -2.091 172.847 174.900 0.064 0.000 1.352 298 G CA -0.185 44.946 45.100 0.052 0.000 1.037 298 G HN -0.033 nan 8.290 nan 0.000 0.556 299 P HA 0.065 nan 4.420 nan 0.000 0.235 299 P C 0.750 178.105 177.300 0.093 0.000 1.177 299 P CA 0.365 63.507 63.100 0.070 0.000 0.785 299 P CB 0.417 32.146 31.700 0.048 0.000 0.885 300 M N 0.693 120.347 119.600 0.090 0.000 2.143 300 M HA 0.138 4.624 4.480 0.010 0.000 0.348 300 M C -0.920 175.458 176.300 0.130 0.000 1.375 300 M CA -0.720 54.639 55.300 0.098 0.000 1.124 300 M CB 0.075 32.718 32.600 0.072 0.000 1.669 300 M HN -0.177 nan 8.290 nan 0.000 0.469 301 Y N 5.173 125.488 120.300 0.025 0.000 2.359 301 Y HA 0.246 4.799 4.550 0.006 0.000 0.334 301 Y C -0.426 175.495 175.900 0.035 0.000 1.058 301 Y CA 0.451 58.568 58.100 0.029 0.000 1.244 301 Y CB 0.498 38.970 38.460 0.020 0.000 1.187 301 Y HN 0.577 nan 8.280 nan 0.000 0.510 302 Q N 5.400 124.906 119.800 -0.489 0.000 2.334 302 Q HA 0.612 4.958 4.340 0.010 0.000 0.249 302 Q C -2.095 173.640 176.000 -0.442 0.000 0.909 302 Q CA -0.426 55.193 55.803 -0.306 0.000 0.823 302 Q CB 1.499 30.205 28.738 -0.052 0.000 1.353 302 Q HN 0.876 nan 8.270 nan 0.000 0.433 303 A N 1.559 124.145 122.820 -0.390 0.000 2.387 303 A HA 1.065 5.391 4.320 0.010 0.000 0.298 303 A C -0.520 177.028 177.584 -0.060 0.000 1.165 303 A CA -0.209 51.683 52.037 -0.242 0.000 0.814 303 A CB 1.998 20.874 19.000 -0.206 0.000 1.357 303 A HN 0.768 nan 8.150 nan 0.000 0.443 304 G N -1.059 107.734 108.800 -0.012 0.000 2.596 304 G HA2 0.447 4.414 3.960 0.010 0.000 0.300 304 G HA3 0.447 4.414 3.960 0.010 0.000 0.300 304 G C 0.049 174.970 174.900 0.035 0.000 1.370 304 G CA 0.430 45.545 45.100 0.025 0.000 1.170 304 G HN 0.633 nan 8.290 nan 0.000 0.594 305 T N 2.250 116.829 114.554 0.041 0.000 2.708 305 T HA -0.108 4.248 4.350 0.010 0.000 0.266 305 T C 2.190 176.913 174.700 0.038 0.000 1.037 305 T CA 1.271 63.397 62.100 0.043 0.000 1.146 305 T CB -0.073 68.821 68.868 0.044 0.000 0.865 305 T HN 0.246 nan 8.240 nan 0.000 0.435 306 L N 0.998 122.240 121.223 0.031 0.000 2.607 306 L HA 0.233 4.579 4.340 0.010 0.000 0.228 306 L C 0.628 177.506 176.870 0.012 0.000 1.123 306 L CA -0.104 54.746 54.840 0.016 0.000 0.890 306 L CB 0.027 42.092 42.059 0.011 0.000 1.103 306 L HN 0.009 nan 8.230 nan 0.000 0.468 307 S N 0.414 116.136 115.700 0.035 0.000 2.537 307 S HA 0.321 4.797 4.470 0.010 0.000 0.286 307 S C 1.310 175.936 174.600 0.044 0.000 1.299 307 S CA 0.428 58.662 58.200 0.057 0.000 1.067 307 S CB 0.680 63.929 63.200 0.081 0.000 0.864 307 S HN 0.562 nan 8.310 nan 0.000 0.494 308 G N 2.839 111.649 108.800 0.017 0.000 2.148 308 G HA2 -0.314 3.653 3.960 0.010 0.000 0.254 308 G HA3 -0.314 3.653 3.960 0.010 0.000 0.254 308 G C -0.088 174.748 174.900 -0.106 0.000 0.981 308 G CA 0.176 45.249 45.100 -0.043 0.000 0.670 308 G HN 0.992 nan 8.290 nan 0.000 0.528 309 N N 0.213 118.842 118.700 -0.118 0.000 2.441 309 N HA 0.423 5.169 4.740 0.010 0.000 0.251 309 N C -0.979 174.375 175.510 -0.261 0.000 1.242 309 N CA -0.619 52.317 53.050 -0.191 0.000 0.898 309 N CB 0.748 39.145 38.487 -0.150 0.000 1.100 309 N HN 0.083 nan 8.380 nan 0.000 0.443 310 P HA -0.139 nan 4.420 nan 0.000 0.218 310 P C 1.233 178.393 177.300 -0.234 0.000 1.148 310 P CA 0.955 63.840 63.100 -0.358 0.000 0.822 310 P CB 0.194 31.541 31.700 -0.588 0.000 0.784 311 L N -0.801 120.298 121.223 -0.205 0.000 1.976 311 L HA -0.191 4.155 4.340 0.010 0.000 0.209 311 L C 2.450 179.246 176.870 -0.124 0.000 1.071 311 L CA 2.023 56.782 54.840 -0.134 0.000 0.746 311 L CB -1.363 40.635 42.059 -0.102 0.000 0.890 311 L HN -0.017 nan 8.230 nan 0.000 0.432 312 A N -0.303 122.439 122.820 -0.130 0.000 1.917 312 A HA -0.269 4.057 4.320 0.010 0.000 0.219 312 A C 2.246 179.721 177.584 -0.181 0.000 1.182 312 A CA 1.902 53.860 52.037 -0.131 0.000 0.633 312 A CB -0.442 18.484 19.000 -0.123 0.000 0.819 312 A HN 0.352 nan 8.150 nan 0.000 0.448 313 M N -0.559 118.904 119.600 -0.229 0.000 2.117 313 M HA -0.114 4.372 4.480 0.010 0.000 0.262 313 M C 2.230 178.420 176.300 -0.183 0.000 1.065 313 M CA 2.137 57.275 55.300 -0.270 0.000 1.114 313 M CB -2.121 30.316 32.600 -0.272 0.000 1.361 313 M HN 0.452 nan 8.290 nan 0.000 0.408 314 T N 1.352 115.822 114.554 -0.140 0.000 2.708 314 T HA -0.078 4.278 4.350 0.010 0.000 0.266 314 T C 1.951 176.596 174.700 -0.091 0.000 1.037 314 T CA 1.778 63.819 62.100 -0.098 0.000 1.146 314 T CB -0.398 68.423 68.868 -0.078 0.000 0.865 314 T HN 0.492 nan 8.240 nan 0.000 0.435 315 A N 1.394 124.158 122.820 -0.092 0.000 1.883 315 A HA 0.034 4.360 4.320 0.010 0.000 0.217 315 A C 2.625 180.148 177.584 -0.100 0.000 1.186 315 A CA 2.052 54.042 52.037 -0.078 0.000 0.624 315 A CB -1.408 17.553 19.000 -0.064 0.000 0.822 315 A HN 0.525 nan 8.150 nan 0.000 0.444 316 G N -0.253 108.469 108.800 -0.130 0.000 2.402 316 G HA2 -0.140 3.826 3.960 0.010 0.000 0.216 316 G HA3 -0.140 3.826 3.960 0.010 0.000 0.216 316 G C 1.544 176.353 174.900 -0.150 0.000 1.162 316 G CA 1.011 46.016 45.100 -0.158 0.000 0.777 316 G HN 0.471 nan 8.290 nan 0.000 0.539 317 I N 0.215 120.710 120.570 -0.126 0.000 2.127 317 I HA -0.184 3.992 4.170 0.010 0.000 0.241 317 I C 2.761 178.833 176.117 -0.075 0.000 1.075 317 I CA 1.462 62.710 61.300 -0.087 0.000 1.334 317 I CB -0.141 37.817 38.000 -0.070 0.000 1.040 317 I HN 0.065 nan 8.210 nan 0.000 0.405 318 K N 0.688 121.042 120.400 -0.077 0.000 2.057 318 K HA -0.136 4.190 4.320 0.010 0.000 0.207 318 K C 2.037 178.573 176.600 -0.107 0.000 1.049 318 K CA 1.798 58.039 56.287 -0.076 0.000 0.931 318 K CB -0.543 31.919 32.500 -0.064 0.000 0.714 318 K HN 0.246 nan 8.250 nan 0.000 0.440 319 T N 0.896 115.376 114.554 -0.123 0.000 2.708 319 T HA -0.121 4.235 4.350 0.010 0.000 0.266 319 T C 1.525 176.155 174.700 -0.117 0.000 1.037 319 T CA 1.242 63.257 62.100 -0.143 0.000 1.146 319 T CB -0.214 68.569 68.868 -0.142 0.000 0.865 319 T HN 0.012 nan 8.240 nan 0.000 0.435 320 L N 1.069 122.219 121.223 -0.123 0.000 2.191 320 L HA -0.007 4.339 4.340 0.010 0.000 0.212 320 L C 2.440 179.352 176.870 0.071 0.000 1.103 320 L CA 1.514 56.337 54.840 -0.029 0.000 0.769 320 L CB -0.635 41.373 42.059 -0.085 0.000 0.908 320 L HN 0.322 nan 8.230 nan 0.000 0.438 321 E N -0.852 119.345 120.200 -0.004 0.000 2.152 321 E HA -0.162 4.194 4.350 0.010 0.000 0.192 321 E C 2.268 178.841 176.600 -0.044 0.000 0.983 321 E CA 0.778 57.170 56.400 -0.013 0.000 0.818 321 E CB -0.090 29.595 29.700 -0.025 0.000 0.758 321 E HN 0.451 nan 8.360 nan 0.000 0.467 322 L N 0.566 121.740 121.223 -0.081 0.000 2.056 322 L HA -0.164 4.182 4.340 0.010 0.000 0.207 322 L C 2.403 179.221 176.870 -0.087 0.000 1.078 322 L CA 0.800 55.570 54.840 -0.117 0.000 0.749 322 L CB -0.311 41.608 42.059 -0.234 0.000 0.901 322 L HN 0.160 nan 8.230 nan 0.000 0.433 323 L N -0.648 120.554 121.223 -0.034 0.000 2.131 323 L HA -0.184 4.163 4.340 0.010 0.000 0.210 323 L C 2.680 179.530 176.870 -0.033 0.000 1.092 323 L CA 1.003 55.850 54.840 0.012 0.000 0.759 323 L CB -0.479 41.731 42.059 0.252 0.000 0.903 323 L HN 0.207 nan 8.230 nan 0.000 0.435 324 R N -0.175 120.262 120.500 -0.106 0.000 2.241 324 R HA -0.088 4.258 4.340 0.010 0.000 0.224 324 R C 0.531 176.739 176.300 -0.154 0.000 1.101 324 R CA 0.394 56.324 56.100 -0.285 0.000 0.995 324 R CB 0.139 30.313 30.300 -0.209 0.000 0.870 324 R HN 0.326 nan 8.270 nan 0.000 0.463 325 Q N 0.677 120.419 119.800 -0.097 0.000 2.421 325 Q HA 0.134 4.480 4.340 0.010 0.000 0.255 325 Q C -2.226 173.743 176.000 -0.051 0.000 1.013 325 Q CA -1.923 53.840 55.803 -0.067 0.000 0.895 325 Q CB 0.102 28.804 28.738 -0.061 0.000 1.271 325 Q HN 0.033 nan 8.270 nan 0.000 0.460 326 P HA 0.116 nan 4.420 nan 0.000 0.271 326 P C 0.509 177.811 177.300 0.003 0.000 1.216 326 P CA 0.661 63.761 63.100 -0.002 0.000 0.776 326 P CB 0.519 32.221 31.700 0.002 0.000 0.881 327 G N 1.537 110.357 108.800 0.034 0.000 2.199 327 G HA2 -0.304 3.662 3.960 0.010 0.000 0.254 327 G HA3 -0.304 3.662 3.960 0.010 0.000 0.254 327 G C 1.215 176.140 174.900 0.042 0.000 0.982 327 G CA 0.650 45.779 45.100 0.050 0.000 0.632 327 G HN 0.469 nan 8.290 nan 0.000 0.529 328 T N 0.150 114.683 114.554 -0.034 0.000 2.580 328 T HA -0.167 4.189 4.350 0.010 0.000 0.265 328 T C 1.893 176.470 174.700 -0.206 0.000 1.063 328 T CA 2.142 64.133 62.100 -0.181 0.000 1.170 328 T CB -0.323 68.311 68.868 -0.389 0.000 0.863 328 T HN 0.450 nan 8.240 nan 0.000 0.418 329 Y N 1.408 121.781 120.300 0.122 0.000 2.439 329 Y HA 0.050 4.606 4.550 0.010 0.000 0.292 329 Y C 2.442 178.411 175.900 0.114 0.000 1.130 329 Y CA 0.463 58.638 58.100 0.126 0.000 1.254 329 Y CB -0.358 38.175 38.460 0.122 0.000 1.000 329 Y HN 0.291 nan 8.280 nan 0.000 0.554 330 E N -1.001 119.320 120.200 0.203 0.000 2.072 330 E HA -0.196 4.160 4.350 0.010 0.000 0.190 330 E C 1.767 178.446 176.600 0.132 0.000 0.982 330 E CA 1.166 57.658 56.400 0.154 0.000 0.803 330 E CB -0.559 29.220 29.700 0.132 0.000 0.755 330 E HN 0.519 nan 8.360 nan 0.000 0.453 331 Y N 0.989 121.307 120.300 0.031 0.000 2.145 331 Y HA -0.187 4.369 4.550 0.010 0.000 0.286 331 Y C 1.818 177.733 175.900 0.024 0.000 1.145 331 Y CA 1.448 59.559 58.100 0.018 0.000 1.148 331 Y CB -0.190 38.269 38.460 -0.002 0.000 0.981 331 Y HN -0.022 nan 8.280 nan 0.000 0.507 332 L N -0.176 121.105 121.223 0.097 0.000 2.042 332 L HA -0.248 4.099 4.340 0.010 0.000 0.210 332 L C 2.201 179.068 176.870 -0.006 0.000 1.076 332 L CA 1.822 56.687 54.840 0.042 0.000 0.749 332 L CB -0.590 41.541 42.059 0.120 0.000 0.893 332 L HN 0.224 nan 8.230 nan 0.000 0.432 333 D N -0.631 119.795 120.400 0.043 0.000 2.097 333 D HA -0.235 4.412 4.640 0.010 0.000 0.197 333 D C 2.176 178.449 176.300 -0.046 0.000 0.984 333 D CA 1.161 55.180 54.000 0.032 0.000 0.826 333 D CB 0.063 40.911 40.800 0.080 0.000 0.973 333 D HN 0.222 nan 8.370 nan 0.000 0.460 334 Q N 0.001 119.751 119.800 -0.084 0.000 2.014 334 Q HA -0.186 4.160 4.340 0.010 0.000 0.207 334 Q C 2.482 178.367 176.000 -0.192 0.000 0.993 334 Q CA 2.357 58.083 55.803 -0.127 0.000 0.850 334 Q CB -0.326 28.329 28.738 -0.138 0.000 0.916 334 Q HN 0.584 nan 8.270 nan 0.000 0.417 335 I N -2.177 118.199 120.570 -0.323 0.000 2.493 335 I HA -0.108 4.068 4.170 0.010 0.000 0.254 335 I C 1.658 177.647 176.117 -0.213 0.000 1.160 335 I CA 1.489 62.612 61.300 -0.293 0.000 1.445 335 I CB -0.380 37.376 38.000 -0.405 0.000 1.086 335 I HN 0.022 nan 8.210 nan 0.000 0.433 336 T N 0.666 115.108 114.554 -0.187 0.000 2.942 336 T HA -0.064 4.292 4.350 0.010 0.000 0.265 336 T C 1.782 176.354 174.700 -0.213 0.000 1.062 336 T CA 1.321 63.299 62.100 -0.202 0.000 1.139 336 T CB -0.095 68.712 68.868 -0.101 0.000 0.883 336 T HN 0.385 nan 8.240 nan 0.000 0.468 337 K N 1.399 121.715 120.400 -0.141 0.000 2.002 337 K HA -0.074 4.252 4.320 0.010 0.000 0.209 337 K C 2.482 179.002 176.600 -0.134 0.000 1.048 337 K CA 1.122 57.343 56.287 -0.109 0.000 0.930 337 K CB -0.010 32.453 32.500 -0.062 0.000 0.714 337 K HN 0.185 nan 8.250 nan 0.000 0.438 338 R N 0.618 121.035 120.500 -0.137 0.000 2.091 338 R HA -0.147 4.199 4.340 0.010 0.000 0.238 338 R C 2.454 178.645 176.300 -0.181 0.000 1.136 338 R CA 1.537 57.558 56.100 -0.131 0.000 0.959 338 R CB -0.571 29.660 30.300 -0.115 0.000 0.856 338 R HN 0.290 nan 8.270 nan 0.000 0.437 339 L N 0.246 121.312 121.223 -0.261 0.000 1.994 339 L HA -0.206 4.140 4.340 0.010 0.000 0.208 339 L C 2.488 179.101 176.870 -0.428 0.000 1.071 339 L CA 1.674 56.279 54.840 -0.391 0.000 0.745 339 L CB -0.465 41.248 42.059 -0.578 0.000 0.892 339 L HN 0.237 nan 8.230 nan 0.000 0.431 340 S N -0.270 115.177 115.700 -0.421 0.000 2.351 340 S HA -0.233 4.243 4.470 0.010 0.000 0.220 340 S C 1.576 176.090 174.600 -0.143 0.000 1.035 340 S CA 1.866 59.891 58.200 -0.292 0.000 1.031 340 S CB -0.262 62.821 63.200 -0.195 0.000 0.928 340 S HN 0.476 nan 8.310 nan 0.000 0.433 341 D N 0.653 120.987 120.400 -0.110 0.000 2.106 341 D HA -0.069 4.577 4.640 0.010 0.000 0.191 341 D C 2.126 178.388 176.300 -0.064 0.000 0.997 341 D CA 1.451 55.416 54.000 -0.058 0.000 0.834 341 D CB -1.213 39.556 40.800 -0.052 0.000 0.956 341 D HN 0.532 nan 8.370 nan 0.000 0.448 342 G N 0.784 109.520 108.800 -0.106 0.000 2.476 342 G HA2 -0.248 3.719 3.960 0.010 0.000 0.218 342 G HA3 -0.248 3.719 3.960 0.010 0.000 0.218 342 G C 1.838 176.670 174.900 -0.113 0.000 1.164 342 G CA 0.576 45.614 45.100 -0.103 0.000 0.768 342 G HN 0.268 nan 8.290 nan 0.000 0.560 343 L N -0.214 120.893 121.223 -0.194 0.000 2.046 343 L HA -0.023 4.323 4.340 0.010 0.000 0.208 343 L C 2.948 179.779 176.870 -0.064 0.000 1.077 343 L CA 0.596 55.263 54.840 -0.289 0.000 0.747 343 L CB -0.306 41.393 42.059 -0.600 0.000 0.896 343 L HN 0.212 nan 8.230 nan 0.000 0.432 344 L N -0.823 120.445 121.223 0.075 0.000 2.056 344 L HA -0.175 4.171 4.340 0.010 0.000 0.207 344 L C 2.872 179.811 176.870 0.115 0.000 1.078 344 L CA 1.088 56.045 54.840 0.195 0.000 0.749 344 L CB -0.721 41.419 42.059 0.136 0.000 0.901 344 L HN 0.231 nan 8.230 nan 0.000 0.433 345 A N 0.440 123.289 122.820 0.049 0.000 1.908 345 A HA -0.207 4.120 4.320 0.010 0.000 0.218 345 A C 2.197 179.808 177.584 0.045 0.000 1.181 345 A CA 1.679 53.736 52.037 0.034 0.000 0.627 345 A CB -0.721 18.282 19.000 0.006 0.000 0.818 345 A HN 0.372 nan 8.150 nan 0.000 0.445 346 I N -0.380 120.213 120.570 0.039 0.000 2.315 346 I HA -0.258 3.918 4.170 0.010 0.000 0.248 346 I C 2.932 179.121 176.117 0.119 0.000 1.117 346 I CA 0.906 62.239 61.300 0.054 0.000 1.404 346 I CB -0.319 37.695 38.000 0.024 0.000 1.071 346 I HN 0.369 nan 8.210 nan 0.000 0.419 347 A N 0.159 123.089 122.820 0.183 0.000 1.877 347 A HA -0.256 4.070 4.320 0.010 0.000 0.216 347 A C 2.225 179.920 177.584 0.185 0.000 1.186 347 A CA 1.589 53.799 52.037 0.288 0.000 0.620 347 A CB -0.523 18.728 19.000 0.418 0.000 0.822 347 A HN 0.315 nan 8.150 nan 0.000 0.443 348 Q N -0.504 119.368 119.800 0.121 0.000 2.050 348 Q HA -0.158 4.189 4.340 0.010 0.000 0.202 348 Q C 2.018 178.035 176.000 0.029 0.000 0.980 348 Q CA 1.894 57.734 55.803 0.063 0.000 0.840 348 Q CB -0.323 28.444 28.738 0.048 0.000 0.898 348 Q HN 0.827 nan 8.270 nan 0.000 0.424 349 E N -0.688 119.533 120.200 0.034 0.000 2.153 349 E HA -0.144 4.212 4.350 0.010 0.000 0.194 349 E C 0.870 177.469 176.600 -0.002 0.000 0.988 349 E CA 1.535 57.943 56.400 0.014 0.000 0.811 349 E CB 0.144 29.855 29.700 0.019 0.000 0.746 349 E HN 0.515 nan 8.360 nan 0.000 0.466 350 T N -3.140 111.420 114.554 0.011 0.000 3.086 350 T HA 0.306 4.662 4.350 0.010 0.000 0.250 350 T C 1.026 175.594 174.700 -0.221 0.000 1.074 350 T CA 0.224 62.303 62.100 -0.035 0.000 0.988 350 T CB 0.679 69.592 68.868 0.075 0.000 0.988 350 T HN 0.245 nan 8.240 nan 0.000 0.530 351 G N 1.334 110.026 108.800 -0.180 0.000 2.341 351 G HA2 -0.178 3.788 3.960 0.010 0.000 0.278 351 G HA3 -0.178 3.788 3.960 0.010 0.000 0.278 351 G C -0.462 174.193 174.900 -0.409 0.000 1.111 351 G CA -0.342 44.605 45.100 -0.255 0.000 0.982 351 G HN 0.803 nan 8.290 nan 0.000 0.502 352 H N -0.583 118.499 119.070 0.020 0.000 2.679 352 H HA 0.661 5.223 4.556 0.010 0.000 0.360 352 H C 0.462 175.820 175.328 0.050 0.000 1.105 352 H CA -0.201 55.858 56.048 0.017 0.000 1.196 352 H CB 1.868 31.643 29.762 0.021 0.000 1.636 352 H HN 0.659 nan 8.280 nan 0.000 0.531 353 A N 2.529 125.448 122.820 0.165 0.000 2.454 353 A HA 0.633 4.959 4.320 0.010 0.000 0.260 353 A C -0.230 177.418 177.584 0.107 0.000 1.106 353 A CA 0.450 52.543 52.037 0.093 0.000 0.780 353 A CB -0.366 18.667 19.000 0.054 0.000 1.044 353 A HN 0.786 nan 8.150 nan 0.000 0.498 354 A N 1.400 124.233 122.820 0.021 0.000 2.605 354 A HA 0.700 5.026 4.320 0.010 0.000 0.294 354 A C -0.470 177.026 177.584 -0.146 0.000 1.062 354 A CA 0.026 51.977 52.037 -0.144 0.000 0.682 354 A CB 0.584 19.436 19.000 -0.248 0.000 1.278 354 A HN 2.446 nan 8.150 nan 0.000 0.410 355 C N -0.577 118.591 119.300 -0.220 0.000 3.241 355 C HA 1.095 5.561 4.460 0.010 0.000 0.312 355 C C 0.354 175.336 174.990 -0.013 0.000 1.350 355 C CA 0.117 59.087 59.018 -0.079 0.000 1.415 355 C CB 1.196 28.898 27.740 -0.064 0.000 1.770 355 C HN 2.723 nan 8.230 nan 0.000 0.466 356 G N -0.684 108.177 108.800 0.100 0.000 2.335 356 G HA2 0.904 4.870 3.960 0.010 0.000 0.291 356 G HA3 0.904 4.870 3.960 0.010 0.000 0.291 356 G C -0.574 174.443 174.900 0.194 0.000 1.261 356 G CA 0.247 45.468 45.100 0.201 0.000 0.871 356 G HN 2.679 nan 8.290 nan 0.000 0.491 357 G N -1.502 107.408 108.800 0.182 0.000 2.322 357 G HA2 0.756 4.722 3.960 0.010 0.000 0.295 357 G HA3 0.756 4.722 3.960 0.010 0.000 0.295 357 G C -1.630 173.239 174.900 -0.052 0.000 1.369 357 G CA 0.712 45.900 45.100 0.147 0.000 0.821 357 G HN 1.779 nan 8.290 nan 0.000 0.536 358 Q N -1.872 117.912 119.800 -0.026 0.000 2.482 358 Q HA 0.767 5.114 4.340 0.010 0.000 0.286 358 Q C -1.562 174.478 176.000 0.067 0.000 1.007 358 Q CA -1.072 54.609 55.803 -0.204 0.000 0.801 358 Q CB 2.346 31.012 28.738 -0.120 0.000 1.455 358 Q HN 1.126 nan 8.270 nan 0.000 0.398 359 V N 1.497 121.476 119.914 0.108 0.000 2.577 359 V HA 0.639 4.765 4.120 0.010 0.000 0.294 359 V C 0.189 176.386 176.094 0.171 0.000 1.052 359 V CA 0.241 62.679 62.300 0.231 0.000 0.891 359 V CB 0.649 32.698 31.823 0.376 0.000 1.017 359 V HN 1.081 nan 8.190 nan 0.000 0.436 360 S N 4.422 120.212 115.700 0.151 0.000 3.762 360 S HA -0.207 4.269 4.470 0.010 0.000 0.627 360 S C 1.412 176.100 174.600 0.148 0.000 2.389 360 S CA 1.687 59.992 58.200 0.175 0.000 3.978 360 S CB -1.341 61.999 63.200 0.233 0.000 0.234 360 S HN 2.092 nan 8.310 nan 0.000 0.960 361 G N 1.092 110.010 108.800 0.198 0.000 3.332 361 G HA2 0.442 4.408 3.960 0.010 0.000 0.242 361 G HA3 0.442 4.408 3.960 0.010 0.000 0.242 361 G C 0.021 175.061 174.900 0.233 0.000 1.276 361 G CA 0.459 45.674 45.100 0.192 0.000 0.988 361 G HN 0.584 nan 8.290 nan 0.000 0.517 362 M N 0.702 120.391 119.600 0.149 0.000 2.395 362 M HA 0.672 5.158 4.480 0.010 0.000 0.307 362 M C -1.370 174.708 176.300 -0.371 0.000 1.091 362 M CA -1.134 54.165 55.300 -0.001 0.000 0.919 362 M CB 2.111 34.822 32.600 0.185 0.000 1.662 362 M HN 0.131 nan 8.290 nan 0.000 0.440 363 F N 1.456 120.986 119.950 -0.699 0.000 2.745 363 F HA 1.007 5.541 4.527 0.010 0.000 0.316 363 F C -0.931 174.448 175.800 -0.701 0.000 1.155 363 F CA -0.780 56.671 58.000 -0.914 0.000 0.937 363 F CB 1.258 39.959 39.000 -0.498 0.000 1.361 363 F HN 0.559 nan 8.300 nan 0.000 0.472 364 G N 0.182 108.756 108.800 -0.375 0.000 2.696 364 G HA2 0.612 4.578 3.960 0.010 0.000 0.295 364 G HA3 0.612 4.578 3.960 0.010 0.000 0.295 364 G C -2.780 172.090 174.900 -0.051 0.000 1.398 364 G CA -0.837 44.078 45.100 -0.309 0.000 0.920 364 G HN 0.940 nan 8.290 nan 0.000 0.492 365 F N 1.386 121.058 119.950 -0.465 0.000 2.671 365 F HA 0.705 5.238 4.527 0.010 0.000 0.332 365 F C -1.736 173.705 175.800 -0.598 0.000 1.189 365 F CA -1.501 56.284 58.000 -0.359 0.000 0.988 365 F CB 1.130 39.983 39.000 -0.246 0.000 1.258 365 F HN 0.321 nan 8.300 nan 0.000 0.471 366 F N 5.322 124.795 119.950 -0.795 0.000 2.450 366 F HA 0.451 4.984 4.527 0.010 0.000 0.332 366 F C -0.359 174.945 175.800 -0.828 0.000 1.093 366 F CA -0.721 56.865 58.000 -0.689 0.000 1.003 366 F CB 1.028 39.798 39.000 -0.383 0.000 1.151 366 F HN 0.235 nan 8.300 nan 0.000 0.474 367 F N 1.858 121.679 119.950 -0.215 0.000 2.606 367 F HA 0.356 4.889 4.527 0.010 0.000 0.347 367 F C 0.461 176.189 175.800 -0.120 0.000 1.207 367 F CA -0.311 57.562 58.000 -0.212 0.000 1.306 367 F CB -0.123 38.793 39.000 -0.140 0.000 1.657 367 F HN 0.309 nan 8.300 nan 0.000 0.606 368 T N -0.590 113.979 114.554 0.024 0.000 2.885 368 T HA 0.120 4.476 4.350 0.010 0.000 0.322 368 T C 0.837 175.505 174.700 -0.053 0.000 1.387 368 T CA -0.494 61.595 62.100 -0.018 0.000 1.041 368 T CB 1.465 70.290 68.868 -0.071 0.000 1.287 368 T HN 0.458 nan 8.240 nan 0.000 0.491 369 E N 1.713 121.887 120.200 -0.044 0.000 2.077 369 E HA 0.122 4.478 4.350 0.010 0.000 0.193 369 E C 1.085 177.639 176.600 -0.076 0.000 0.989 369 E CA 1.590 57.964 56.400 -0.044 0.000 0.800 369 E CB -0.503 29.178 29.700 -0.031 0.000 0.746 369 E HN 1.127 nan 8.360 nan 0.000 0.452 370 G N 1.038 109.770 108.800 -0.112 0.000 2.642 370 G HA2 -0.245 3.721 3.960 0.010 0.000 0.231 370 G HA3 -0.245 3.721 3.960 0.010 0.000 0.231 370 G C -2.173 172.657 174.900 -0.116 0.000 1.338 370 G CA -0.116 44.887 45.100 -0.160 0.000 0.883 370 G HN 0.367 nan 8.290 nan 0.000 0.570 371 P HA 0.584 nan 4.420 nan 0.000 0.277 371 P C -0.479 176.569 177.300 -0.420 0.000 1.271 371 P CA -0.443 62.497 63.100 -0.267 0.000 0.795 371 P CB 1.145 32.682 31.700 -0.272 0.000 1.101 372 V N 1.362 120.961 119.914 -0.524 0.000 2.370 372 V HA 0.163 4.289 4.120 0.010 0.000 0.279 372 V C 0.721 176.482 176.094 -0.555 0.000 1.029 372 V CA 0.010 61.984 62.300 -0.542 0.000 0.870 372 V CB 0.385 31.761 31.823 -0.744 0.000 0.984 372 V HN 0.636 nan 8.190 nan 0.000 0.451 373 H N 2.612 121.595 119.070 -0.145 0.000 3.058 373 H HA 0.289 4.851 4.556 0.010 0.000 0.258 373 H C 0.767 176.068 175.328 -0.045 0.000 1.015 373 H CA 0.148 56.139 56.048 -0.095 0.000 1.210 373 H CB 0.679 30.381 29.762 -0.099 0.000 1.481 373 H HN 0.755 nan 8.280 nan 0.000 0.492 374 N N -1.530 117.192 118.700 0.037 0.000 3.243 374 N HA -0.078 4.668 4.740 0.010 0.000 0.280 374 N C -0.004 175.542 175.510 0.059 0.000 1.545 374 N CA -0.605 52.490 53.050 0.075 0.000 0.854 374 N CB 1.118 39.669 38.487 0.106 0.000 1.612 374 N HN -0.092 nan 8.380 nan 0.000 0.577 375 Y N 0.814 121.101 120.300 -0.023 0.000 2.181 375 Y HA -0.059 4.498 4.550 0.011 0.000 0.288 375 Y C 2.122 178.000 175.900 -0.038 0.000 1.146 375 Y CA 1.947 60.021 58.100 -0.042 0.000 1.164 375 Y CB -0.289 38.145 38.460 -0.042 0.000 0.982 375 Y HN 0.501 nan 8.280 nan 0.000 0.515 376 E N 0.314 120.418 120.200 -0.160 0.000 2.077 376 E HA -0.191 4.165 4.350 0.010 0.000 0.193 376 E C 1.836 178.327 176.600 -0.181 0.000 0.989 376 E CA 1.443 57.705 56.400 -0.229 0.000 0.800 376 E CB -0.372 29.267 29.700 -0.102 0.000 0.746 376 E HN 0.567 nan 8.360 nan 0.000 0.452 377 D N 0.644 120.963 120.400 -0.134 0.000 2.084 377 D HA -0.117 4.530 4.640 0.010 0.000 0.194 377 D C 1.877 178.043 176.300 -0.223 0.000 0.990 377 D CA 1.676 55.579 54.000 -0.163 0.000 0.826 377 D CB -0.380 40.316 40.800 -0.173 0.000 0.971 377 D HN 0.161 nan 8.370 nan 0.000 0.453 378 A N 1.032 123.714 122.820 -0.231 0.000 1.940 378 A HA -0.206 4.120 4.320 0.010 0.000 0.219 378 A C 1.920 179.541 177.584 0.061 0.000 1.176 378 A CA 1.353 53.286 52.037 -0.173 0.000 0.631 378 A CB -0.454 18.616 19.000 0.117 0.000 0.814 378 A HN 0.136 nan 8.150 nan 0.000 0.446 379 K N -0.340 120.038 120.400 -0.037 0.000 2.574 379 K HA -0.057 4.269 4.320 0.010 0.000 0.193 379 K C 1.054 177.652 176.600 -0.004 0.000 1.035 379 K CA 0.882 57.165 56.287 -0.006 0.000 0.982 379 K CB -0.065 32.261 32.500 -0.291 0.000 0.795 379 K HN 0.480 nan 8.250 nan 0.000 0.491 380 K N 0.320 120.693 120.400 -0.045 0.000 2.404 380 K HA 0.086 4.412 4.320 0.010 0.000 0.194 380 K C 0.234 176.822 176.600 -0.021 0.000 1.023 380 K CA -0.101 56.160 56.287 -0.043 0.000 1.094 380 K CB 0.594 33.051 32.500 -0.071 0.000 0.841 380 K HN -0.080 nan 8.250 nan 0.000 0.523 381 S N 1.911 117.606 115.700 -0.009 0.000 2.568 381 S HA -0.043 4.433 4.470 0.010 0.000 0.282 381 S C -0.012 174.613 174.600 0.041 0.000 1.338 381 S CA -0.307 57.905 58.200 0.020 0.000 1.045 381 S CB 0.588 63.804 63.200 0.025 0.000 0.873 381 S HN 0.146 nan 8.310 nan 0.000 0.516 382 D N 1.931 122.384 120.400 0.088 0.000 2.367 382 D HA 0.076 4.722 4.640 0.010 0.000 0.255 382 D C 0.753 177.121 176.300 0.114 0.000 1.300 382 D CA -0.282 53.762 54.000 0.074 0.000 0.959 382 D CB 0.144 40.964 40.800 0.034 0.000 1.064 382 D HN 0.220 nan 8.370 nan 0.000 0.509 383 L N 3.204 124.472 121.223 0.076 0.000 2.131 383 L HA -0.141 4.205 4.340 0.010 0.000 0.210 383 L C 2.282 179.239 176.870 0.145 0.000 1.092 383 L CA 1.368 56.262 54.840 0.090 0.000 0.759 383 L CB -0.533 41.558 42.059 0.053 0.000 0.903 383 L HN 0.485 nan 8.230 nan 0.000 0.435 384 Q N -0.475 119.381 119.800 0.092 0.000 2.119 384 Q HA -0.218 4.128 4.340 0.010 0.000 0.201 384 Q C 2.295 178.329 176.000 0.055 0.000 0.972 384 Q CA 1.273 57.118 55.803 0.071 0.000 0.847 384 Q CB -0.014 28.745 28.738 0.037 0.000 0.903 384 Q HN 0.491 nan 8.270 nan 0.000 0.433 385 K N -0.406 120.000 120.400 0.010 0.000 2.057 385 K HA -0.144 4.182 4.320 0.010 0.000 0.206 385 K C 2.003 178.619 176.600 0.027 0.000 1.050 385 K CA 0.992 57.195 56.287 -0.140 0.000 0.935 385 K CB -0.271 31.960 32.500 -0.447 0.000 0.715 385 K HN 0.091 nan 8.250 nan 0.000 0.439 386 F N 1.123 121.184 119.950 0.185 0.000 2.134 386 F HA -0.199 4.334 4.527 0.010 0.000 0.299 386 F C 2.485 178.442 175.800 0.262 0.000 1.097 386 F CA 1.726 59.966 58.000 0.400 0.000 1.264 386 F CB -0.566 38.572 39.000 0.231 0.000 1.001 386 F HN 0.050 nan 8.300 nan 0.000 0.479 387 S N 0.337 116.171 115.700 0.224 0.000 2.359 387 S HA -0.229 4.247 4.470 0.010 0.000 0.224 387 S C 2.231 176.841 174.600 0.016 0.000 1.035 387 S CA 1.689 59.949 58.200 0.100 0.000 1.018 387 S CB -0.317 62.952 63.200 0.115 0.000 0.876 387 S HN 0.498 nan 8.310 nan 0.000 0.448 388 R N -0.737 119.779 120.500 0.026 0.000 2.092 388 R HA -0.009 4.337 4.340 0.010 0.000 0.231 388 R C 2.158 178.446 176.300 -0.019 0.000 1.119 388 R CA 1.563 57.661 56.100 -0.004 0.000 0.970 388 R CB -0.576 29.718 30.300 -0.010 0.000 0.864 388 R HN 0.573 nan 8.270 nan 0.000 0.440 389 F N 1.218 121.076 119.950 -0.153 0.000 2.216 389 F HA -0.207 4.326 4.527 0.010 0.000 0.300 389 F C 2.369 178.026 175.800 -0.239 0.000 1.085 389 F CA 1.508 59.420 58.000 -0.146 0.000 1.326 389 F CB -0.263 38.757 39.000 0.035 0.000 1.027 389 F HN 0.090 nan 8.300 nan 0.000 0.497 390 H N -0.059 118.700 119.070 -0.518 0.000 2.333 390 H HA -0.127 4.436 4.556 0.010 0.000 0.302 390 H C 2.365 177.430 175.328 -0.438 0.000 1.075 390 H CA 1.558 57.219 56.048 -0.646 0.000 1.348 390 H CB -0.067 29.293 29.762 -0.670 0.000 1.393 390 H HN 0.139 nan 8.280 nan 0.000 0.509 391 R N 0.679 121.002 120.500 -0.295 0.000 2.091 391 R HA -0.066 4.280 4.340 0.010 0.000 0.238 391 R C 2.636 178.741 176.300 -0.325 0.000 1.136 391 R CA 1.597 57.554 56.100 -0.238 0.000 0.959 391 R CB -1.184 29.069 30.300 -0.080 0.000 0.856 391 R HN 0.445 nan 8.270 nan 0.000 0.437 392 G N -0.037 108.573 108.800 -0.317 0.000 2.421 392 G HA2 -0.238 3.728 3.960 0.010 0.000 0.216 392 G HA3 -0.238 3.728 3.960 0.010 0.000 0.216 392 G C 1.292 175.953 174.900 -0.399 0.000 1.171 392 G CA 0.960 45.874 45.100 -0.310 0.000 0.775 392 G HN 0.198 nan 8.290 nan 0.000 0.543 393 M N -0.171 119.088 119.600 -0.568 0.000 2.159 393 M HA 0.043 4.529 4.480 0.010 0.000 0.263 393 M C 2.514 178.594 176.300 -0.366 0.000 1.063 393 M CA 0.750 55.734 55.300 -0.527 0.000 1.110 393 M CB -1.113 31.044 32.600 -0.739 0.000 1.374 393 M HN 0.226 nan 8.290 nan 0.000 0.411 394 L N 0.745 121.709 121.223 -0.431 0.000 2.017 394 L HA -0.177 4.169 4.340 0.010 0.000 0.208 394 L C 2.130 178.792 176.870 -0.346 0.000 1.073 394 L CA 1.867 56.554 54.840 -0.255 0.000 0.745 394 L CB -0.541 41.347 42.059 -0.284 0.000 0.894 394 L HN 0.347 nan 8.230 nan 0.000 0.432 395 E N -1.498 118.316 120.200 -0.644 0.000 2.409 395 E HA -0.223 4.134 4.350 0.010 0.000 0.198 395 E C 1.670 178.012 176.600 -0.430 0.000 1.024 395 E CA 0.431 56.271 56.400 -0.934 0.000 0.861 395 E CB 0.019 29.288 29.700 -0.718 0.000 0.788 395 E HN 0.407 nan 8.360 nan 0.000 0.521 396 Q N -0.502 119.134 119.800 -0.273 0.000 2.319 396 Q HA 0.121 4.467 4.340 0.010 0.000 0.202 396 Q C 0.646 176.589 176.000 -0.094 0.000 0.896 396 Q CA 0.562 56.270 55.803 -0.158 0.000 0.942 396 Q CB 0.932 29.581 28.738 -0.148 0.000 1.083 396 Q HN 0.314 nan 8.270 nan 0.000 0.510 397 G N 0.202 108.967 108.800 -0.059 0.000 2.142 397 G HA2 -0.166 3.800 3.960 0.010 0.000 0.225 397 G HA3 -0.166 3.800 3.960 0.010 0.000 0.225 397 G C -0.279 174.718 174.900 0.162 0.000 1.015 397 G CA 0.021 45.123 45.100 0.003 0.000 0.716 397 G HN 0.200 nan 8.290 nan 0.000 0.508 398 I N 0.093 120.771 120.570 0.180 0.000 2.436 398 I HA 0.429 4.605 4.170 0.010 0.000 0.289 398 I C -0.527 175.711 176.117 0.202 0.000 1.010 398 I CA -1.677 59.743 61.300 0.201 0.000 1.098 398 I CB 1.557 39.603 38.000 0.076 0.000 1.266 398 I HN 0.118 nan 8.210 nan 0.000 0.434 399 Y N 6.972 127.343 120.300 0.117 0.000 2.342 399 Y HA 0.617 5.173 4.550 0.010 0.000 0.338 399 Y C -0.887 175.087 175.900 0.123 0.000 0.965 399 Y CA -0.376 57.728 58.100 0.008 0.000 1.159 399 Y CB 1.092 39.501 38.460 -0.084 0.000 1.157 399 Y HN 0.420 nan 8.280 nan 0.000 0.486 400 L N 4.806 125.866 121.223 -0.272 0.000 2.319 400 L HA 0.777 5.123 4.340 0.010 0.000 0.267 400 L C 0.008 176.695 176.870 -0.305 0.000 1.011 400 L CA -1.591 53.175 54.840 -0.123 0.000 0.818 400 L CB 1.626 43.696 42.059 0.018 0.000 1.316 400 L HN 0.679 nan 8.230 nan 0.000 0.432 401 A N 2.239 124.885 122.820 -0.290 0.000 2.546 401 A HA 0.248 4.574 4.320 0.010 0.000 0.243 401 A C -1.918 175.481 177.584 -0.308 0.000 1.063 401 A CA -0.775 51.031 52.037 -0.385 0.000 0.757 401 A CB -0.530 18.253 19.000 -0.362 0.000 0.991 401 A HN 0.514 nan 8.150 nan 0.000 0.503 402 P HA 0.087 nan 4.420 nan 0.000 0.238 402 P C -0.333 176.806 177.300 -0.267 0.000 1.714 402 P CA 0.598 63.285 63.100 -0.688 0.000 0.908 402 P CB -0.224 30.954 31.700 -0.868 0.000 1.893 403 S N 0.260 115.875 115.700 -0.142 0.000 2.558 403 S HA 0.192 4.668 4.470 0.010 0.000 0.277 403 S C 0.520 174.644 174.600 -0.795 0.000 1.143 403 S CA -0.405 57.628 58.200 -0.278 0.000 0.865 403 S CB 1.683 64.838 63.200 -0.075 0.000 1.102 403 S HN -0.027 nan 8.310 nan 0.000 0.454 404 Q N 2.062 121.078 119.800 -1.307 0.000 2.378 404 Q HA 0.277 4.623 4.340 0.010 0.000 0.205 404 Q C -0.108 175.265 176.000 -1.046 0.000 0.954 404 Q CA 1.593 56.440 55.803 -1.594 0.000 0.901 404 Q CB -0.183 27.628 28.738 -1.547 0.000 0.981 404 Q HN 0.677 nan 8.270 nan 0.000 0.483 405 F N 1.159 120.921 119.950 -0.315 0.000 2.898 405 F HA 0.394 4.927 4.527 0.010 0.000 0.290 405 F C -0.144 175.572 175.800 -0.140 0.000 1.195 405 F CA -0.314 57.599 58.000 -0.146 0.000 1.387 405 F CB 0.218 39.192 39.000 -0.043 0.000 0.976 405 F HN -0.159 nan 8.300 nan 0.000 0.510 406 E N 0.713 120.838 120.200 -0.126 0.000 2.275 406 E HA 0.570 4.926 4.350 0.010 0.000 0.270 406 E C -0.562 175.859 176.600 -0.298 0.000 0.882 406 E CA -0.627 55.718 56.400 -0.091 0.000 0.758 406 E CB 2.440 32.159 29.700 0.030 0.000 1.195 406 E HN 0.098 nan 8.360 nan 0.000 0.419 407 A N 1.993 124.622 122.820 -0.319 0.000 2.407 407 A HA 0.600 4.926 4.320 0.010 0.000 0.248 407 A C 0.600 177.542 177.584 -1.070 0.000 1.082 407 A CA 0.340 52.029 52.037 -0.580 0.000 0.785 407 A CB 0.433 19.216 19.000 -0.361 0.000 1.020 407 A HN 0.519 nan 8.150 nan 0.000 0.489 408 G N -0.245 107.711 108.800 -1.407 0.000 2.437 408 G HA2 0.601 4.568 3.960 0.010 0.000 0.319 408 G HA3 0.601 4.568 3.960 0.010 0.000 0.319 408 G C -0.858 173.284 174.900 -1.263 0.000 1.158 408 G CA -0.442 43.808 45.100 -1.416 0.000 0.899 408 G HN 0.441 nan 8.290 nan 0.000 0.502 409 F N -0.940 118.940 119.950 -0.117 0.000 2.579 409 F HA 0.682 5.215 4.527 0.011 0.000 0.324 409 F C 0.610 176.500 175.800 0.149 0.000 1.058 409 F CA -0.737 57.287 58.000 0.040 0.000 0.944 409 F CB 2.685 41.690 39.000 0.008 0.000 1.245 409 F HN 0.367 nan 8.300 nan 0.000 0.477 410 T N 0.423 115.133 114.554 0.259 0.000 2.916 410 T HA 0.673 5.029 4.350 0.010 0.000 0.292 410 T C -0.816 173.875 174.700 -0.016 0.000 1.055 410 T CA -0.603 61.455 62.100 -0.072 0.000 1.009 410 T CB 1.645 70.500 68.868 -0.022 0.000 1.118 410 T HN 0.776 nan 8.240 nan 0.000 0.497 411 S N 1.221 116.908 115.700 -0.022 0.000 2.704 411 S HA 0.557 5.033 4.470 0.010 0.000 0.296 411 S C 0.714 175.436 174.600 0.204 0.000 1.138 411 S CA -0.917 57.366 58.200 0.137 0.000 0.875 411 S CB 0.731 64.029 63.200 0.164 0.000 1.151 411 S HN 0.553 nan 8.310 nan 0.000 0.500 412 L N 0.548 121.855 121.223 0.141 0.000 2.552 412 L HA 0.171 4.517 4.340 0.010 0.000 0.227 412 L C 2.421 179.338 176.870 0.078 0.000 1.146 412 L CA 0.935 55.847 54.840 0.120 0.000 0.858 412 L CB -0.683 41.382 42.059 0.011 0.000 0.969 412 L HN 0.906 nan 8.230 nan 0.000 0.451 413 A N -1.808 121.068 122.820 0.093 0.000 2.095 413 A HA 0.006 4.333 4.320 0.010 0.000 0.212 413 A C 0.496 178.065 177.584 -0.024 0.000 1.162 413 A CA 0.005 52.041 52.037 -0.003 0.000 0.753 413 A CB -0.347 18.608 19.000 -0.075 0.000 0.840 413 A HN 0.293 nan 8.150 nan 0.000 0.468 414 H N 1.199 120.259 119.070 -0.017 0.000 2.928 414 H HA 0.330 4.892 4.556 0.010 0.000 0.338 414 H C 0.877 176.280 175.328 0.125 0.000 1.047 414 H CA 1.341 57.379 56.048 -0.018 0.000 1.435 414 H CB 0.653 30.419 29.762 0.006 0.000 1.428 414 H HN 0.390 nan 8.280 nan 0.000 0.590 415 T N -0.568 114.088 114.554 0.171 0.000 2.949 415 T HA 0.220 4.576 4.350 0.010 0.000 0.287 415 T C 1.159 175.957 174.700 0.163 0.000 1.034 415 T CA -1.015 61.209 62.100 0.206 0.000 1.018 415 T CB 1.550 70.496 68.868 0.130 0.000 1.135 415 T HN 0.524 nan 8.240 nan 0.000 0.532 416 E N 0.354 120.639 120.200 0.142 0.000 2.160 416 E HA -0.155 4.201 4.350 0.010 0.000 0.195 416 E C 1.882 178.523 176.600 0.068 0.000 0.991 416 E CA 1.769 58.214 56.400 0.075 0.000 0.810 416 E CB -0.200 29.537 29.700 0.063 0.000 0.742 416 E HN 0.847 nan 8.360 nan 0.000 0.466 417 E N 0.305 120.553 120.200 0.080 0.000 2.072 417 E HA -0.176 4.180 4.350 0.010 0.000 0.191 417 E C 1.583 178.235 176.600 0.087 0.000 0.985 417 E CA 1.265 57.707 56.400 0.070 0.000 0.801 417 E CB -0.111 29.631 29.700 0.069 0.000 0.750 417 E HN 0.245 nan 8.360 nan 0.000 0.452 418 D N 1.017 121.486 120.400 0.115 0.000 2.149 418 D HA -0.145 4.501 4.640 0.010 0.000 0.198 418 D C 1.957 178.366 176.300 0.182 0.000 0.990 418 D CA 0.825 54.913 54.000 0.146 0.000 0.839 418 D CB -0.103 40.754 40.800 0.096 0.000 0.948 418 D HN 0.144 nan 8.370 nan 0.000 0.460 419 I N 1.609 122.270 120.570 0.152 0.000 2.142 419 I HA -0.207 3.970 4.170 0.010 0.000 0.240 419 I C 1.886 178.021 176.117 0.030 0.000 1.078 419 I CA 1.250 62.605 61.300 0.093 0.000 1.343 419 I CB -1.048 36.962 38.000 0.018 0.000 1.046 419 I HN -0.054 nan 8.210 nan 0.000 0.405 420 D N 1.053 121.468 120.400 0.025 0.000 2.149 420 D HA -0.133 4.513 4.640 0.010 0.000 0.198 420 D C 2.225 178.531 176.300 0.010 0.000 0.990 420 D CA 1.631 55.635 54.000 0.006 0.000 0.839 420 D CB -0.010 40.796 40.800 0.010 0.000 0.948 420 D HN 0.333 nan 8.370 nan 0.000 0.460 421 A N 0.201 123.042 122.820 0.035 0.000 1.969 421 A HA -0.124 4.202 4.320 0.010 0.000 0.218 421 A C 2.339 179.939 177.584 0.027 0.000 1.169 421 A CA 1.806 53.861 52.037 0.031 0.000 0.635 421 A CB -0.635 18.393 19.000 0.047 0.000 0.810 421 A HN 0.206 nan 8.150 nan 0.000 0.445 422 T N 0.472 115.055 114.554 0.048 0.000 2.812 422 T HA -0.028 4.329 4.350 0.010 0.000 0.264 422 T C 1.817 176.482 174.700 -0.059 0.000 1.042 422 T CA 1.257 63.366 62.100 0.015 0.000 1.140 422 T CB -0.336 68.540 68.868 0.013 0.000 0.870 422 T HN 0.359 nan 8.240 nan 0.000 0.445 423 L N 0.916 122.099 121.223 -0.067 0.000 2.017 423 L HA -0.108 4.238 4.340 0.010 0.000 0.208 423 L C 3.114 179.956 176.870 -0.047 0.000 1.073 423 L CA 1.325 56.118 54.840 -0.078 0.000 0.745 423 L CB -0.775 41.239 42.059 -0.075 0.000 0.894 423 L HN 0.259 nan 8.230 nan 0.000 0.432 424 A N -0.008 122.793 122.820 -0.031 0.000 1.940 424 A HA -0.187 4.139 4.320 0.010 0.000 0.219 424 A C 2.476 180.043 177.584 -0.027 0.000 1.176 424 A CA 1.869 53.893 52.037 -0.023 0.000 0.631 424 A CB -0.587 18.403 19.000 -0.016 0.000 0.814 424 A HN 0.439 nan 8.150 nan 0.000 0.446 425 A N -0.496 122.302 122.820 -0.037 0.000 1.930 425 A HA 0.320 4.647 4.320 0.010 0.000 0.215 425 A C 2.452 180.002 177.584 -0.056 0.000 1.176 425 A CA 1.595 53.599 52.037 -0.056 0.000 0.632 425 A CB -0.834 18.125 19.000 -0.068 0.000 0.819 425 A HN 0.961 nan 8.150 nan 0.000 0.445 426 A N -0.051 122.744 122.820 -0.042 0.000 1.902 426 A HA -0.156 4.170 4.320 0.010 0.000 0.217 426 A C 2.227 179.848 177.584 0.063 0.000 1.181 426 A CA 1.694 53.745 52.037 0.024 0.000 0.623 426 A CB -0.502 18.487 19.000 -0.018 0.000 0.818 426 A HN 0.526 nan 8.150 nan 0.000 0.443 427 R N -0.809 119.704 120.500 0.022 0.000 2.080 427 R HA -0.138 4.208 4.340 0.010 0.000 0.236 427 R C 2.265 178.586 176.300 0.035 0.000 1.137 427 R CA 2.227 58.346 56.100 0.032 0.000 0.943 427 R CB -0.671 29.635 30.300 0.009 0.000 0.846 427 R HN 0.517 nan 8.270 nan 0.000 0.431 428 T N 0.187 114.747 114.554 0.009 0.000 2.684 428 T HA -0.130 4.227 4.350 0.010 0.000 0.267 428 T C 1.821 176.525 174.700 0.007 0.000 1.036 428 T CA 1.579 63.679 62.100 -0.001 0.000 1.148 428 T CB -0.186 68.667 68.868 -0.026 0.000 0.863 428 T HN 0.049 nan 8.240 nan 0.000 0.436 429 V N 1.347 121.265 119.914 0.006 0.000 2.323 429 V HA -0.074 4.052 4.120 0.010 0.000 0.244 429 V C 2.475 178.630 176.094 0.103 0.000 1.041 429 V CA 1.445 63.754 62.300 0.014 0.000 1.025 429 V CB -0.535 31.252 31.823 -0.060 0.000 0.656 429 V HN 0.480 nan 8.190 nan 0.000 0.451 430 M N -0.376 119.326 119.600 0.170 0.000 2.374 430 M HA -0.104 4.382 4.480 0.010 0.000 0.264 430 M C 2.178 178.596 176.300 0.196 0.000 1.067 430 M CA 1.104 56.526 55.300 0.203 0.000 1.103 430 M CB -0.392 32.353 32.600 0.242 0.000 1.402 430 M HN 0.301 nan 8.290 nan 0.000 0.444 431 S N 0.421 116.190 115.700 0.115 0.000 2.481 431 S HA 0.046 4.522 4.470 0.010 0.000 0.231 431 S C 1.446 176.086 174.600 0.067 0.000 0.996 431 S CA 0.821 59.067 58.200 0.077 0.000 0.942 431 S CB -0.093 63.132 63.200 0.041 0.000 0.768 431 S HN 0.530 nan 8.310 nan 0.000 0.520 432 A N 0.515 123.376 122.820 0.068 0.000 3.334 432 A HA 0.703 5.029 4.320 0.010 0.000 0.201 432 A C 0.405 178.030 177.584 0.069 0.000 2.125 432 A CA -0.257 51.808 52.037 0.046 0.000 1.573 432 A CB -0.563 18.449 19.000 0.020 0.000 1.197 432 A HN 0.279 nan 8.150 nan 0.000 0.371 433 L N 0.000 121.243 121.223 0.034 0.000 2.949 433 L HA 0.000 4.346 4.340 0.010 0.000 0.249 433 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 433 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502