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 2hoy_1_A DATA FIRST_RESID 7 DATA SEQUENCE FKTIKSDEIF AAAQKLMPGG VSSPVRAFKS VGGQPIVFDR VKDAYAWDVD DATA SEQUENCE GNRYIDYVGT WGPAICGHAH PEVIEALKVA MEKGTSFGAP CALENVLAEM DATA SEQUENCE VNDAVPSIEM VRFVNSGTEA CMAVLRIMRA YTGRDKIIKF EGCYHGHADM DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXANTLT 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 0.000 175.812 175.800 0.020 0.000 0.967 7 F CA 0.000 58.000 58.000 0.001 0.000 1.383 7 F CB 0.000 39.006 39.000 0.011 0.000 1.145 8 K N 1.614 121.823 120.400 -0.317 0.000 2.172 8 K HA 0.723 5.049 4.320 0.011 0.000 0.276 8 K C -0.029 176.318 176.600 -0.420 0.000 1.013 8 K CA -0.086 56.038 56.287 -0.273 0.000 0.913 8 K CB 1.603 34.018 32.500 -0.141 0.000 1.055 8 K HN 0.459 nan 8.250 nan 0.000 0.461 9 T N 0.286 114.680 114.554 -0.267 0.000 3.516 9 T HA 0.188 4.544 4.350 0.011 0.000 0.300 9 T C 0.988 175.640 174.700 -0.079 0.000 0.995 9 T CA -0.562 61.417 62.100 -0.203 0.000 0.982 9 T CB -0.222 68.546 68.868 -0.165 0.000 1.199 9 T HN 0.488 nan 8.240 nan 0.000 0.481 10 I N 1.487 122.018 120.570 -0.065 0.000 2.142 10 I HA -0.050 4.127 4.170 0.011 0.000 0.240 10 I C 2.384 178.497 176.117 -0.006 0.000 1.078 10 I CA 1.195 62.481 61.300 -0.023 0.000 1.343 10 I CB -0.900 37.087 38.000 -0.022 0.000 1.046 10 I HN 0.263 nan 8.210 nan 0.000 0.405 11 K N 0.893 121.285 120.400 -0.013 0.000 2.063 11 K HA -0.077 4.249 4.320 0.011 0.000 0.208 11 K C 2.302 178.917 176.600 0.024 0.000 1.048 11 K CA 1.227 57.517 56.287 0.005 0.000 0.928 11 K CB -0.865 31.636 32.500 0.001 0.000 0.713 11 K HN 0.225 nan 8.250 nan 0.000 0.442 12 S N 1.680 117.389 115.700 0.015 0.000 2.368 12 S HA -0.132 4.344 4.470 0.011 0.000 0.225 12 S C 1.400 176.044 174.600 0.073 0.000 1.030 12 S CA 1.468 59.686 58.200 0.029 0.000 0.999 12 S CB -0.224 62.969 63.200 -0.012 0.000 0.844 12 S HN 0.290 nan 8.310 nan 0.000 0.459 13 D N 1.178 121.616 120.400 0.064 0.000 2.117 13 D HA -0.079 4.568 4.640 0.011 0.000 0.197 13 D C 1.974 178.343 176.300 0.115 0.000 0.987 13 D CA 0.936 55.005 54.000 0.115 0.000 0.829 13 D CB -0.335 40.511 40.800 0.077 0.000 0.961 13 D HN 0.507 nan 8.370 nan 0.000 0.460 14 E N 0.318 120.558 120.200 0.068 0.000 2.031 14 E HA -0.116 4.241 4.350 0.011 0.000 0.193 14 E C 2.383 179.016 176.600 0.054 0.000 0.994 14 E CA 0.593 57.021 56.400 0.047 0.000 0.800 14 E CB -0.049 29.669 29.700 0.028 0.000 0.752 14 E HN 0.281 nan 8.360 nan 0.000 0.447 15 I N 0.353 120.966 120.570 0.072 0.000 2.226 15 I HA -0.243 3.933 4.170 0.011 0.000 0.245 15 I C 2.315 178.502 176.117 0.118 0.000 1.100 15 I CA 0.798 62.145 61.300 0.078 0.000 1.374 15 I CB -0.223 37.825 38.000 0.081 0.000 1.057 15 I HN 0.091 nan 8.210 nan 0.000 0.413 16 F N 1.994 121.937 119.950 -0.012 0.000 2.134 16 F HA -0.186 4.347 4.527 0.010 0.000 0.299 16 F C 2.477 178.273 175.800 -0.006 0.000 1.097 16 F CA 1.164 59.155 58.000 -0.016 0.000 1.264 16 F CB -0.547 38.434 39.000 -0.031 0.000 1.001 16 F HN 0.000 nan 8.300 nan 0.000 0.479 17 A N 0.419 123.200 122.820 -0.066 0.000 1.883 17 A HA -0.109 4.217 4.320 0.011 0.000 0.217 17 A C 2.460 179.947 177.584 -0.162 0.000 1.186 17 A CA 2.133 54.074 52.037 -0.160 0.000 0.624 17 A CB -1.595 17.382 19.000 -0.038 0.000 0.822 17 A HN 0.491 nan 8.150 nan 0.000 0.444 18 A N -0.303 122.467 122.820 -0.084 0.000 1.898 18 A HA 0.197 4.523 4.320 0.011 0.000 0.216 18 A C 2.502 180.034 177.584 -0.087 0.000 1.181 18 A CA 1.981 53.979 52.037 -0.065 0.000 0.620 18 A CB -1.014 17.971 19.000 -0.024 0.000 0.819 18 A HN 1.111 nan 8.150 nan 0.000 0.442 19 A N -0.689 122.072 122.820 -0.098 0.000 1.940 19 A HA -0.251 4.075 4.320 0.011 0.000 0.219 19 A C 2.059 179.552 177.584 -0.152 0.000 1.176 19 A CA 1.763 53.746 52.037 -0.089 0.000 0.631 19 A CB -0.591 18.395 19.000 -0.024 0.000 0.814 19 A HN 0.643 nan 8.150 nan 0.000 0.446 20 Q N -0.693 118.934 119.800 -0.288 0.000 2.291 20 Q HA -0.131 4.215 4.340 0.011 0.000 0.206 20 Q C 1.434 177.350 176.000 -0.141 0.000 0.976 20 Q CA 1.479 57.124 55.803 -0.264 0.000 0.875 20 Q CB -0.071 28.441 28.738 -0.376 0.000 0.927 20 Q HN 0.678 nan 8.270 nan 0.000 0.450 21 K N -0.663 119.671 120.400 -0.111 0.000 2.393 21 K HA 0.099 4.426 4.320 0.011 0.000 0.193 21 K C 1.217 177.789 176.600 -0.048 0.000 1.026 21 K CA 0.231 56.477 56.287 -0.069 0.000 1.064 21 K CB 0.622 33.087 32.500 -0.058 0.000 0.833 21 K HN 0.125 nan 8.250 nan 0.000 0.521 22 L N -0.568 120.627 121.223 -0.048 0.000 2.577 22 L HA 0.299 4.645 4.340 0.011 0.000 0.225 22 L C 0.590 177.448 176.870 -0.021 0.000 1.053 22 L CA 0.076 54.899 54.840 -0.028 0.000 0.866 22 L CB 0.276 42.323 42.059 -0.021 0.000 1.132 22 L HN 0.045 nan 8.230 nan 0.000 0.486 23 M N -0.451 119.133 119.600 -0.027 0.000 2.572 23 M HA 0.433 4.920 4.480 0.011 0.000 0.299 23 M C -2.606 173.683 176.300 -0.019 0.000 1.205 23 M CA -1.826 53.466 55.300 -0.013 0.000 0.876 23 M CB 2.007 34.609 32.600 0.003 0.000 1.728 23 M HN -0.386 nan 8.290 nan 0.000 0.458 24 P HA 0.086 nan 4.420 nan 0.000 0.261 24 P C 0.762 178.067 177.300 0.008 0.000 1.203 24 P CA 1.105 64.202 63.100 -0.005 0.000 0.767 24 P CB 0.154 31.853 31.700 -0.002 0.000 0.785 25 G N 3.627 112.425 108.800 -0.004 0.000 2.196 25 G HA2 -0.215 3.751 3.960 0.011 0.000 0.268 25 G HA3 -0.215 3.751 3.960 0.011 0.000 0.268 25 G C 0.871 175.786 174.900 0.025 0.000 0.975 25 G CA 0.468 45.583 45.100 0.026 0.000 0.648 25 G HN 1.014 nan 8.290 nan 0.000 0.538 26 G N -2.365 106.416 108.800 -0.032 0.000 2.176 26 G HA2 0.171 4.138 3.960 0.011 0.000 0.252 26 G HA3 0.171 4.138 3.960 0.011 0.000 0.252 26 G C 0.788 175.780 174.900 0.154 0.000 1.024 26 G CA 1.471 46.550 45.100 -0.034 0.000 0.755 26 G HN 2.444 nan 8.290 nan 0.000 0.507 27 V N -5.225 114.765 119.914 0.126 0.000 3.206 27 V HA 0.905 5.031 4.120 0.011 0.000 0.305 27 V C 0.720 176.851 176.094 0.062 0.000 1.257 27 V CA 0.316 62.689 62.300 0.122 0.000 1.057 27 V CB 1.394 33.305 31.823 0.147 0.000 1.075 27 V HN 0.297 nan 8.190 nan 0.000 0.443 28 S N 0.214 115.944 115.700 0.050 0.000 2.517 28 S HA 0.321 4.797 4.470 0.011 0.000 0.214 28 S C 0.654 175.255 174.600 0.003 0.000 0.991 28 S CA 0.787 59.002 58.200 0.025 0.000 0.906 28 S CB 0.178 63.396 63.200 0.031 0.000 0.789 28 S HN 0.989 nan 8.310 nan 0.000 0.513 29 S N 0.595 116.299 115.700 0.007 0.000 2.619 29 S HA 0.424 4.901 4.470 0.011 0.000 0.280 29 S C -2.385 172.205 174.600 -0.017 0.000 1.150 29 S CA -1.518 56.662 58.200 -0.034 0.000 0.978 29 S CB 1.382 64.542 63.200 -0.067 0.000 1.041 29 S HN -0.169 nan 8.310 nan 0.000 0.485 30 P HA -0.175 nan 4.420 nan 0.000 0.219 30 P C 1.533 178.840 177.300 0.011 0.000 1.158 30 P CA 0.977 64.070 63.100 -0.012 0.000 0.895 30 P CB 0.101 31.772 31.700 -0.049 0.000 0.792 31 V N -0.220 119.668 119.914 -0.044 0.000 2.392 31 V HA -0.299 3.828 4.120 0.011 0.000 0.249 31 V C 2.288 178.467 176.094 0.140 0.000 1.059 31 V CA 1.876 64.174 62.300 -0.004 0.000 1.051 31 V CB -0.776 30.966 31.823 -0.136 0.000 0.658 31 V HN 0.076 nan 8.190 nan 0.000 0.455 32 R N 0.136 120.729 120.500 0.156 0.000 2.200 32 R HA -0.093 4.254 4.340 0.011 0.000 0.234 32 R C 2.159 178.592 176.300 0.222 0.000 1.127 32 R CA 1.215 57.456 56.100 0.235 0.000 0.989 32 R CB -0.550 29.836 30.300 0.145 0.000 0.869 32 R HN 0.582 nan 8.270 nan 0.000 0.459 33 A N 0.260 123.191 122.820 0.187 0.000 2.248 33 A HA -0.092 4.235 4.320 0.011 0.000 0.210 33 A C 0.500 178.219 177.584 0.224 0.000 1.174 33 A CA 0.482 52.620 52.037 0.167 0.000 0.750 33 A CB -0.477 18.661 19.000 0.230 0.000 0.780 33 A HN 0.412 nan 8.150 nan 0.000 0.478 34 F N -1.909 118.022 119.950 -0.031 0.000 2.945 34 F HA -0.345 4.188 4.527 0.010 0.000 0.334 34 F C 1.444 177.245 175.800 0.001 0.000 0.683 34 F CA 1.424 59.402 58.000 -0.037 0.000 1.044 34 F CB -1.672 37.282 39.000 -0.077 0.000 1.478 34 F HN 0.324 nan 8.300 nan 0.000 0.324 35 K N 0.049 120.565 120.400 0.193 0.000 2.366 35 K HA -0.171 4.155 4.320 0.011 0.000 0.202 35 K C 1.609 178.268 176.600 0.097 0.000 1.045 35 K CA 1.589 57.961 56.287 0.141 0.000 0.934 35 K CB -0.315 32.263 32.500 0.130 0.000 0.746 35 K HN 0.512 nan 8.250 nan 0.000 0.470 36 S N -0.892 114.847 115.700 0.066 0.000 2.540 36 S HA 0.097 4.574 4.470 0.011 0.000 0.218 36 S C 0.865 175.486 174.600 0.034 0.000 0.977 36 S CA -0.341 57.895 58.200 0.059 0.000 0.918 36 S CB 1.217 64.457 63.200 0.066 0.000 0.806 36 S HN 0.075 nan 8.310 nan 0.000 0.496 37 V N -0.018 119.878 119.914 -0.030 0.000 3.486 37 V HA 0.585 4.711 4.120 0.011 0.000 0.335 37 V C 0.610 176.688 176.094 -0.027 0.000 1.506 37 V CA 0.561 62.808 62.300 -0.090 0.000 1.206 37 V CB 0.361 31.938 31.823 -0.410 0.000 1.049 37 V HN 0.599 nan 8.190 nan 0.000 0.502 38 G N 0.115 108.960 108.800 0.075 0.000 3.400 38 G HA2 0.377 4.344 3.960 0.011 0.000 0.111 38 G HA3 0.377 4.344 3.960 0.011 0.000 0.111 38 G C 0.996 175.998 174.900 0.171 0.000 2.370 38 G CA 0.800 45.986 45.100 0.144 0.000 1.153 38 G HN 1.445 nan 8.290 nan 0.000 0.329 39 G N -1.293 107.646 108.800 0.232 0.000 2.672 39 G HA2 0.016 3.982 3.960 0.011 0.000 0.197 39 G HA3 0.016 3.982 3.960 0.011 0.000 0.197 39 G C -0.008 174.969 174.900 0.129 0.000 0.995 39 G CA 0.711 45.927 45.100 0.195 0.000 0.754 39 G HN 0.791 nan 8.290 nan 0.000 0.505 40 Q N 1.803 121.661 119.800 0.096 0.000 2.508 40 Q HA 0.376 4.723 4.340 0.011 0.000 0.247 40 Q C -2.490 173.248 176.000 -0.436 0.000 1.047 40 Q CA -1.599 54.138 55.803 -0.111 0.000 0.783 40 Q CB 2.596 31.357 28.738 0.039 0.000 1.172 40 Q HN 0.420 nan 8.270 nan 0.000 0.515 41 P HA 0.267 nan 4.420 nan 0.000 0.274 41 P C -0.096 176.686 177.300 -0.863 0.000 1.256 41 P CA -0.465 61.552 63.100 -1.805 0.000 0.795 41 P CB 1.156 32.011 31.700 -1.408 0.000 1.038 42 I N -1.366 118.847 120.570 -0.596 0.000 2.404 42 I HA 0.398 4.575 4.170 0.011 0.000 0.293 42 I C -0.754 175.352 176.117 -0.018 0.000 0.992 42 I CA -1.270 59.950 61.300 -0.132 0.000 1.149 42 I CB 1.886 39.952 38.000 0.109 0.000 1.315 42 I HN -0.091 nan 8.210 nan 0.000 0.446 43 V N 7.379 127.316 119.914 0.039 0.000 2.455 43 V HA 0.260 4.386 4.120 0.011 0.000 0.273 43 V C 0.204 176.458 176.094 0.266 0.000 1.045 43 V CA 0.011 62.371 62.300 0.100 0.000 0.976 43 V CB 0.376 32.245 31.823 0.076 0.000 0.993 43 V HN 0.573 nan 8.190 nan 0.000 0.475 44 F N 2.700 122.621 119.950 -0.049 0.000 2.410 44 F HA 0.162 4.696 4.527 0.011 0.000 0.334 44 F C 1.209 177.013 175.800 0.006 0.000 1.134 44 F CA -0.121 57.855 58.000 -0.041 0.000 1.227 44 F CB 1.374 40.322 39.000 -0.088 0.000 1.194 44 F HN 0.602 nan 8.300 nan 0.000 0.571 45 D N 0.118 120.614 120.400 0.162 0.000 2.597 45 D HA 0.113 4.759 4.640 0.011 0.000 0.261 45 D C -0.206 176.144 176.300 0.084 0.000 1.023 45 D CA 0.148 54.209 54.000 0.101 0.000 0.927 45 D CB 0.574 41.411 40.800 0.061 0.000 1.168 45 D HN 0.554 nan 8.370 nan 0.000 0.491 46 R N -0.576 119.984 120.500 0.099 0.000 2.716 46 R HA 0.591 4.937 4.340 0.011 0.000 0.271 46 R C -1.667 174.745 176.300 0.187 0.000 1.028 46 R CA -1.008 55.153 56.100 0.101 0.000 0.883 46 R CB 1.515 31.820 30.300 0.008 0.000 1.250 46 R HN -0.048 nan 8.270 nan 0.000 0.465 47 V N -1.808 118.186 119.914 0.133 0.000 2.925 47 V HA 0.821 4.948 4.120 0.011 0.000 0.311 47 V C -0.977 175.259 176.094 0.238 0.000 1.104 47 V CA -0.841 61.486 62.300 0.046 0.000 0.954 47 V CB 2.016 33.504 31.823 -0.558 0.000 1.022 47 V HN 0.987 nan 8.190 nan 0.000 0.427 48 K N 2.342 122.979 120.400 0.394 0.000 2.561 48 K HA 0.437 4.763 4.320 0.011 0.000 0.254 48 K C -0.614 176.133 176.600 0.245 0.000 0.942 48 K CA -0.156 56.350 56.287 0.366 0.000 0.818 48 K CB 1.812 34.562 32.500 0.415 0.000 1.306 48 K HN 1.023 nan 8.250 nan 0.000 0.435 49 D N 1.263 121.731 120.400 0.114 0.000 3.845 49 D HA -0.296 4.351 4.640 0.011 0.000 0.144 49 D C 0.416 176.560 176.300 -0.260 0.000 0.889 49 D CA 2.099 56.046 54.000 -0.088 0.000 1.096 49 D CB -0.985 39.740 40.800 -0.125 0.000 0.515 49 D HN 0.644 nan 8.370 nan 0.000 0.525 50 A N 0.312 122.700 122.820 -0.720 0.000 2.379 50 A HA 0.353 4.679 4.320 0.011 0.000 0.236 50 A C -0.118 176.899 177.584 -0.944 0.000 1.272 50 A CA 0.171 51.591 52.037 -1.028 0.000 0.886 50 A CB -0.182 17.835 19.000 -1.638 0.000 0.962 50 A HN 0.346 nan 8.150 nan 0.000 0.504 51 Y N -1.689 118.461 120.300 -0.249 0.000 2.587 51 Y HA 0.714 5.271 4.550 0.011 0.000 0.337 51 Y C 0.355 175.929 175.900 -0.543 0.000 1.065 51 Y CA -0.892 56.903 58.100 -0.508 0.000 1.126 51 Y CB 1.698 39.621 38.460 -0.896 0.000 1.279 51 Y HN 0.114 nan 8.280 nan 0.000 0.489 52 A N 0.989 123.449 122.820 -0.600 0.000 2.498 52 A HA 0.734 5.060 4.320 0.011 0.000 0.298 52 A C -2.035 175.137 177.584 -0.686 0.000 1.075 52 A CA -0.674 50.984 52.037 -0.630 0.000 0.714 52 A CB 1.431 19.857 19.000 -0.957 0.000 1.299 52 A HN 0.741 nan 8.150 nan 0.000 0.407 53 W N 1.217 122.298 121.300 -0.365 0.000 2.739 53 W HA 0.298 4.964 4.660 0.010 0.000 0.331 53 W C -0.945 175.454 176.519 -0.201 0.000 1.049 53 W CA -0.569 56.653 57.345 -0.204 0.000 1.234 53 W CB 1.927 31.299 29.460 -0.146 0.000 1.404 53 W HN 0.742 nan 8.180 nan 0.000 0.477 54 D N 0.540 121.022 120.400 0.138 0.000 2.363 54 D HA 0.019 4.665 4.640 0.011 0.000 0.240 54 D C 1.350 177.707 176.300 0.095 0.000 1.236 54 D CA 0.228 54.306 54.000 0.129 0.000 0.927 54 D CB 1.563 42.451 40.800 0.146 0.000 1.150 54 D HN 0.172 nan 8.370 nan 0.000 0.458 55 V N -1.629 118.330 119.914 0.075 0.000 3.461 55 V HA 0.025 4.152 4.120 0.011 0.000 0.267 55 V C 0.873 176.977 176.094 0.017 0.000 1.186 55 V CA 0.954 63.282 62.300 0.047 0.000 1.154 55 V CB -0.123 31.729 31.823 0.048 0.000 0.802 55 V HN 0.320 nan 8.190 nan 0.000 0.474 56 D N 0.719 121.123 120.400 0.006 0.000 2.369 56 D HA 0.272 4.919 4.640 0.011 0.000 0.211 56 D C 1.830 178.112 176.300 -0.029 0.000 1.077 56 D CA 1.036 55.016 54.000 -0.033 0.000 0.842 56 D CB 1.103 41.849 40.800 -0.090 0.000 0.947 56 D HN 0.666 nan 8.370 nan 0.000 0.509 57 G N 1.552 110.360 108.800 0.014 0.000 2.195 57 G HA2 -0.262 3.704 3.960 0.011 0.000 0.246 57 G HA3 -0.262 3.704 3.960 0.011 0.000 0.246 57 G C 0.171 175.104 174.900 0.055 0.000 0.984 57 G CA -0.329 44.794 45.100 0.039 0.000 0.633 57 G HN 0.315 nan 8.290 nan 0.000 0.525 58 N N 0.819 119.502 118.700 -0.030 0.000 2.492 58 N HA 0.414 5.161 4.740 0.011 0.000 0.262 58 N C 0.362 175.691 175.510 -0.302 0.000 1.202 58 N CA -0.022 52.919 53.050 -0.182 0.000 0.926 58 N CB 0.507 38.841 38.487 -0.255 0.000 1.078 58 N HN 0.289 nan 8.380 nan 0.000 0.454 59 R N 2.567 122.788 120.500 -0.466 0.000 2.460 59 R HA 0.351 4.697 4.340 0.011 0.000 0.303 59 R C -1.526 174.324 176.300 -0.750 0.000 0.968 59 R CA -0.324 55.349 56.100 -0.711 0.000 0.889 59 R CB 0.578 30.519 30.300 -0.598 0.000 1.123 59 R HN 0.565 nan 8.270 nan 0.000 0.455 60 Y N 2.536 122.553 120.300 -0.472 0.000 2.536 60 Y HA 0.466 5.022 4.550 0.011 0.000 0.347 60 Y C 0.316 176.115 175.900 -0.168 0.000 1.000 60 Y CA -0.924 57.040 58.100 -0.226 0.000 1.051 60 Y CB 1.868 40.258 38.460 -0.118 0.000 1.259 60 Y HN 0.344 nan 8.280 nan 0.000 0.468 61 I N 2.521 123.162 120.570 0.118 0.000 2.301 61 I HA 0.113 4.289 4.170 0.011 0.000 0.292 61 I C -0.468 175.594 176.117 -0.091 0.000 1.046 61 I CA -0.283 61.018 61.300 0.002 0.000 1.282 61 I CB 0.502 38.530 38.000 0.046 0.000 1.409 61 I HN 0.545 nan 8.210 nan 0.000 0.484 62 D N 6.001 126.288 120.400 -0.187 0.000 2.312 62 D HA 0.101 4.747 4.640 0.011 0.000 0.252 62 D C -0.449 175.772 176.300 -0.131 0.000 1.150 62 D CA 0.177 54.168 54.000 -0.015 0.000 0.870 62 D CB 0.774 41.645 40.800 0.119 0.000 1.153 62 D HN 0.311 nan 8.370 nan 0.000 0.457 63 Y N 2.263 122.740 120.300 0.295 0.000 2.706 63 Y HA 0.179 4.735 4.550 0.011 0.000 0.255 63 Y C 1.296 177.289 175.900 0.155 0.000 1.163 63 Y CA -0.242 57.995 58.100 0.228 0.000 1.174 63 Y CB 0.797 39.380 38.460 0.204 0.000 1.200 63 Y HN 0.264 nan 8.280 nan 0.000 0.544 64 V N -1.566 118.490 119.914 0.236 0.000 3.307 64 V HA 0.219 4.345 4.120 0.011 0.000 0.244 64 V C 1.618 177.745 176.094 0.056 0.000 1.196 64 V CA 0.717 63.039 62.300 0.037 0.000 1.132 64 V CB -0.058 31.650 31.823 -0.193 0.000 0.875 64 V HN 0.456 nan 8.190 nan 0.000 0.468 65 G N 1.596 110.468 108.800 0.120 0.000 2.412 65 G HA2 -0.373 3.593 3.960 0.011 0.000 0.297 65 G HA3 -0.373 3.593 3.960 0.011 0.000 0.297 65 G C 0.601 175.525 174.900 0.041 0.000 0.965 65 G CA 1.359 46.467 45.100 0.013 0.000 1.134 65 G HN 0.817 nan 8.290 nan 0.000 0.511 66 T N -1.770 112.847 114.554 0.105 0.000 3.799 66 T HA -0.309 4.048 4.350 0.011 0.000 0.358 66 T C 1.102 175.872 174.700 0.117 0.000 0.759 66 T CA 2.273 64.418 62.100 0.074 0.000 1.869 66 T CB -1.730 67.276 68.868 0.229 0.000 1.837 66 T HN 2.068 nan 8.240 nan 0.000 0.762 67 W N -2.934 118.439 121.300 0.121 0.000 3.653 67 W HA -0.136 4.530 4.660 0.011 0.000 0.339 67 W C 1.286 177.597 176.519 -0.345 0.000 1.296 67 W CA 0.621 57.985 57.345 0.032 0.000 0.693 67 W CB -1.961 27.561 29.460 0.103 0.000 2.388 67 W HN 1.258 nan 8.180 nan 0.000 1.300 68 G N -4.066 104.450 108.800 -0.473 0.000 2.436 68 G HA2 -0.259 3.708 3.960 0.011 0.000 0.204 68 G HA3 -0.259 3.708 3.960 0.011 0.000 0.204 68 G C -0.574 174.197 174.900 -0.215 0.000 1.026 68 G CA 0.021 44.766 45.100 -0.591 0.000 0.658 68 G HN 0.205 nan 8.290 nan 0.000 0.499 69 P HA 0.153 nan 4.420 nan 0.000 0.216 69 P C 1.573 178.854 177.300 -0.031 0.000 1.153 69 P CA 2.119 65.209 63.100 -0.016 0.000 0.848 69 P CB -0.097 31.626 31.700 0.038 0.000 0.787 70 A N -0.659 122.125 122.820 -0.060 0.000 2.478 70 A HA 0.021 4.348 4.320 0.011 0.000 0.239 70 A C 1.542 179.061 177.584 -0.110 0.000 1.480 70 A CA 0.000 51.968 52.037 -0.116 0.000 1.308 70 A CB -2.030 16.765 19.000 -0.342 0.000 0.899 70 A HN 0.208 nan 8.150 nan 0.000 0.600 71 I N -1.568 118.973 120.570 -0.050 0.000 2.614 71 I HA -0.182 3.995 4.170 0.011 0.000 0.258 71 I C 1.246 177.364 176.117 0.002 0.000 1.189 71 I CA 1.233 62.526 61.300 -0.012 0.000 1.462 71 I CB 0.130 38.142 38.000 0.020 0.000 1.092 71 I HN 0.468 nan 8.210 nan 0.000 0.442 72 C N 1.875 121.178 119.300 0.005 0.000 2.754 72 C HA 0.538 5.005 4.460 0.011 0.000 0.276 72 C C 0.982 176.035 174.990 0.106 0.000 1.264 72 C CA 0.281 59.333 59.018 0.056 0.000 1.700 72 C CB -1.663 26.088 27.740 0.018 0.000 1.885 72 C HN 0.761 nan 8.230 nan 0.000 0.607 73 G N -0.054 108.749 108.800 0.006 0.000 2.629 73 G HA2 -0.065 3.901 3.960 0.011 0.000 0.686 73 G HA3 -0.065 3.901 3.960 0.011 0.000 0.686 73 G C -0.971 173.901 174.900 -0.045 0.000 1.232 73 G CA -0.931 44.134 45.100 -0.058 0.000 0.803 73 G HN 0.555 nan 8.290 nan 0.000 0.638 74 H N 0.284 119.365 119.070 0.019 0.000 2.732 74 H HA 0.454 5.016 4.556 0.010 0.000 0.351 74 H C 1.321 176.685 175.328 0.061 0.000 1.090 74 H CA 1.160 57.237 56.048 0.048 0.000 1.431 74 H CB 1.148 30.939 29.762 0.050 0.000 1.447 74 H HN 2.105 nan 8.280 nan 0.000 0.582 75 A N 2.255 125.203 122.820 0.214 0.000 2.560 75 A HA -0.259 4.067 4.320 0.011 0.000 0.299 75 A C 0.316 177.968 177.584 0.113 0.000 1.484 75 A CA 0.587 52.708 52.037 0.140 0.000 0.749 75 A CB -2.220 16.848 19.000 0.114 0.000 1.072 75 A HN 0.829 nan 8.150 nan 0.000 0.426 76 H N 0.381 119.476 119.070 0.042 0.000 3.070 76 H HA 0.110 4.673 4.556 0.011 0.000 0.313 76 H C -1.111 174.226 175.328 0.014 0.000 0.997 76 H CA -0.419 55.640 56.048 0.018 0.000 1.438 76 H CB 0.686 30.449 29.762 0.001 0.000 1.455 76 H HN 0.233 nan 8.280 nan 0.000 0.575 77 P HA -0.175 nan 4.420 nan 0.000 0.216 77 P C 1.018 178.413 177.300 0.157 0.000 1.154 77 P CA 1.628 64.752 63.100 0.040 0.000 0.865 77 P CB 0.291 31.957 31.700 -0.057 0.000 0.789 78 E N -0.946 119.475 120.200 0.369 0.000 2.152 78 E HA -0.076 4.280 4.350 0.011 0.000 0.192 78 E C 1.934 178.590 176.600 0.094 0.000 0.983 78 E CA 0.759 57.274 56.400 0.192 0.000 0.818 78 E CB -0.388 29.398 29.700 0.142 0.000 0.758 78 E HN 0.074 nan 8.360 nan 0.000 0.467 79 V N 1.435 121.415 119.914 0.110 0.000 2.379 79 V HA -0.218 3.908 4.120 0.011 0.000 0.245 79 V C 2.204 178.324 176.094 0.044 0.000 1.044 79 V CA 1.302 63.623 62.300 0.035 0.000 1.036 79 V CB -0.276 31.567 31.823 0.033 0.000 0.664 79 V HN 0.264 nan 8.190 nan 0.000 0.453 80 I N -0.442 120.169 120.570 0.070 0.000 2.252 80 I HA -0.167 4.010 4.170 0.011 0.000 0.245 80 I C 2.717 178.852 176.117 0.031 0.000 1.102 80 I CA 1.261 62.588 61.300 0.046 0.000 1.385 80 I CB -0.356 37.673 38.000 0.048 0.000 1.064 80 I HN 0.307 nan 8.210 nan 0.000 0.414 81 E N 1.099 121.321 120.200 0.037 0.000 2.110 81 E HA -0.204 4.152 4.350 0.011 0.000 0.193 81 E C 2.252 178.862 176.600 0.017 0.000 0.988 81 E CA 1.486 57.901 56.400 0.025 0.000 0.804 81 E CB -0.061 29.657 29.700 0.029 0.000 0.745 81 E HN 0.464 nan 8.360 nan 0.000 0.458 82 A N 0.777 123.606 122.820 0.015 0.000 1.902 82 A HA -0.132 4.194 4.320 0.011 0.000 0.217 82 A C 2.405 179.987 177.584 -0.002 0.000 1.181 82 A CA 1.025 53.063 52.037 0.003 0.000 0.623 82 A CB -0.614 18.382 19.000 -0.007 0.000 0.818 82 A HN 0.233 nan 8.150 nan 0.000 0.443 83 L N -0.810 120.412 121.223 -0.002 0.000 2.056 83 L HA -0.176 4.170 4.340 0.011 0.000 0.207 83 L C 2.590 179.457 176.870 -0.005 0.000 1.078 83 L CA 1.475 56.310 54.840 -0.009 0.000 0.749 83 L CB -0.389 41.667 42.059 -0.005 0.000 0.901 83 L HN 0.360 nan 8.230 nan 0.000 0.433 84 K N -0.357 120.045 120.400 0.003 0.000 2.032 84 K HA -0.174 4.152 4.320 0.011 0.000 0.209 84 K C 2.016 178.619 176.600 0.005 0.000 1.048 84 K CA 1.490 57.779 56.287 0.004 0.000 0.927 84 K CB -0.317 32.187 32.500 0.006 0.000 0.712 84 K HN 0.112 nan 8.250 nan 0.000 0.441 85 V N 1.263 121.181 119.914 0.007 0.000 2.295 85 V HA -0.249 3.878 4.120 0.011 0.000 0.246 85 V C 2.368 178.471 176.094 0.014 0.000 1.049 85 V CA 2.033 64.340 62.300 0.011 0.000 1.024 85 V CB -0.706 31.123 31.823 0.011 0.000 0.648 85 V HN 0.372 nan 8.190 nan 0.000 0.447 86 A N 1.027 123.851 122.820 0.008 0.000 1.933 86 A HA -0.249 4.077 4.320 0.011 0.000 0.218 86 A C 2.263 179.850 177.584 0.005 0.000 1.175 86 A CA 2.293 54.336 52.037 0.009 0.000 0.628 86 A CB -0.559 18.434 19.000 -0.013 0.000 0.814 86 A HN 0.693 nan 8.150 nan 0.000 0.444 87 M N -1.799 117.797 119.600 -0.008 0.000 2.460 87 M HA 0.005 4.492 4.480 0.011 0.000 0.263 87 M C 1.016 177.322 176.300 0.010 0.000 1.071 87 M CA 1.570 56.862 55.300 -0.013 0.000 1.096 87 M CB -0.417 32.172 32.600 -0.018 0.000 1.408 87 M HN 0.132 nan 8.290 nan 0.000 0.463 88 E N 2.167 122.379 120.200 0.021 0.000 2.268 88 E HA -0.062 4.295 4.350 0.011 0.000 0.195 88 E C 1.323 177.954 176.600 0.051 0.000 0.995 88 E CA 0.960 57.378 56.400 0.029 0.000 0.836 88 E CB -0.151 29.564 29.700 0.024 0.000 0.763 88 E HN 0.697 nan 8.360 nan 0.000 0.491 89 K N -0.043 120.401 120.400 0.075 0.000 2.444 89 K HA 0.189 4.515 4.320 0.011 0.000 0.193 89 K C 0.503 177.231 176.600 0.214 0.000 1.024 89 K CA 0.435 56.806 56.287 0.140 0.000 1.077 89 K CB 0.743 33.355 32.500 0.187 0.000 0.833 89 K HN 0.091 nan 8.250 nan 0.000 0.517 90 G N 0.711 109.576 108.800 0.108 0.000 2.640 90 G HA2 -0.199 3.767 3.960 0.011 0.000 0.686 90 G HA3 -0.199 3.767 3.960 0.011 0.000 0.686 90 G C 0.405 175.249 174.900 -0.093 0.000 1.229 90 G CA -0.301 44.845 45.100 0.075 0.000 0.796 90 G HN 0.046 nan 8.290 nan 0.000 0.654 91 T N -2.397 112.092 114.554 -0.109 0.000 3.043 91 T HA 0.542 4.898 4.350 0.011 0.000 0.263 91 T C 1.122 175.653 174.700 -0.283 0.000 1.094 91 T CA 1.488 63.486 62.100 -0.169 0.000 1.127 91 T CB 0.304 69.118 68.868 -0.090 0.000 0.905 91 T HN 1.883 nan 8.240 nan 0.000 0.490 92 S N -0.956 114.564 115.700 -0.300 0.000 2.535 92 S HA 0.601 5.077 4.470 0.011 0.000 0.272 92 S C -0.994 173.508 174.600 -0.164 0.000 1.149 92 S CA -0.810 57.204 58.200 -0.310 0.000 0.888 92 S CB 0.850 63.978 63.200 -0.120 0.000 1.110 92 S HN 0.065 nan 8.310 nan 0.000 0.463 93 F N 2.152 122.101 119.950 -0.001 0.000 2.514 93 F HA 0.425 4.958 4.527 0.010 0.000 0.281 93 F C 2.205 178.009 175.800 0.007 0.000 1.060 93 F CA 0.449 58.451 58.000 0.002 0.000 1.397 93 F CB -0.677 38.323 39.000 -0.000 0.000 1.129 93 F HN 0.939 nan 8.300 nan 0.000 0.620 94 G N 0.687 109.599 108.800 0.188 0.000 2.143 94 G HA2 0.045 4.011 3.960 0.011 0.000 0.248 94 G HA3 0.045 4.011 3.960 0.011 0.000 0.248 94 G C 0.135 175.105 174.900 0.117 0.000 0.991 94 G CA 0.287 45.457 45.100 0.117 0.000 0.689 94 G HN 0.819 nan 8.290 nan 0.000 0.522 95 A N -1.075 121.840 122.820 0.159 0.000 2.593 95 A HA 0.928 5.255 4.320 0.011 0.000 0.290 95 A C -2.767 174.893 177.584 0.126 0.000 1.126 95 A CA -1.008 51.092 52.037 0.106 0.000 0.695 95 A CB 0.898 19.933 19.000 0.059 0.000 1.290 95 A HN 0.139 nan 8.150 nan 0.000 0.414 96 P HA 0.470 nan 4.420 nan 0.000 0.272 96 P C -0.545 176.803 177.300 0.080 0.000 1.223 96 P CA -0.079 63.069 63.100 0.080 0.000 0.784 96 P CB 0.324 32.053 31.700 0.047 0.000 0.923 97 C N -0.964 118.402 119.300 0.110 0.000 3.086 97 C HA 0.793 5.259 4.460 0.011 0.000 0.311 97 C C 1.524 176.563 174.990 0.081 0.000 1.260 97 C CA -0.164 58.918 59.018 0.107 0.000 1.426 97 C CB 0.989 28.915 27.740 0.309 0.000 1.826 97 C HN 0.642 nan 8.230 nan 0.000 0.474 98 A N 1.074 123.927 122.820 0.055 0.000 1.940 98 A HA -0.042 4.284 4.320 0.011 0.000 0.219 98 A C 1.929 179.541 177.584 0.048 0.000 1.176 98 A CA 1.989 54.052 52.037 0.044 0.000 0.631 98 A CB -0.748 18.270 19.000 0.029 0.000 0.814 98 A HN 0.980 nan 8.150 nan 0.000 0.446 99 L N -0.737 120.517 121.223 0.051 0.000 2.081 99 L HA -0.278 4.069 4.340 0.011 0.000 0.212 99 L C 2.525 179.391 176.870 -0.007 0.000 1.080 99 L CA 1.866 56.714 54.840 0.014 0.000 0.754 99 L CB -0.657 41.401 42.059 -0.001 0.000 0.893 99 L HN 0.492 nan 8.230 nan 0.000 0.433 100 E N -0.120 120.092 120.200 0.020 0.000 2.110 100 E HA -0.197 4.160 4.350 0.011 0.000 0.193 100 E C 1.899 178.596 176.600 0.161 0.000 0.988 100 E CA 1.214 57.651 56.400 0.061 0.000 0.804 100 E CB -0.068 29.701 29.700 0.115 0.000 0.745 100 E HN 0.479 nan 8.360 nan 0.000 0.458 101 N N 0.014 118.777 118.700 0.104 0.000 2.142 101 N HA -0.123 4.624 4.740 0.011 0.000 0.186 101 N C 1.778 177.344 175.510 0.093 0.000 1.023 101 N CA 0.790 53.897 53.050 0.094 0.000 0.852 101 N CB -0.233 38.290 38.487 0.059 0.000 0.998 101 N HN -0.042 nan 8.380 nan 0.000 0.424 102 V N 1.127 121.083 119.914 0.069 0.000 2.261 102 V HA -0.161 3.965 4.120 0.011 0.000 0.246 102 V C 2.309 178.451 176.094 0.080 0.000 1.047 102 V CA 1.241 63.576 62.300 0.059 0.000 1.015 102 V CB -0.567 31.275 31.823 0.032 0.000 0.642 102 V HN 0.345 nan 8.190 nan 0.000 0.446 103 L N -0.180 121.089 121.223 0.077 0.000 2.083 103 L HA -0.179 4.168 4.340 0.011 0.000 0.209 103 L C 2.597 179.647 176.870 0.300 0.000 1.083 103 L CA 1.869 56.777 54.840 0.114 0.000 0.752 103 L CB -0.592 41.429 42.059 -0.063 0.000 0.899 103 L HN 0.410 nan 8.230 nan 0.000 0.433 104 A N -0.511 122.533 122.820 0.375 0.000 1.902 104 A HA -0.283 4.043 4.320 0.011 0.000 0.217 104 A C 2.155 179.799 177.584 0.101 0.000 1.181 104 A CA 1.850 54.019 52.037 0.220 0.000 0.623 104 A CB -0.507 18.573 19.000 0.133 0.000 0.818 104 A HN 0.533 nan 8.150 nan 0.000 0.443 105 E N -0.723 119.537 120.200 0.100 0.000 2.072 105 E HA -0.162 4.194 4.350 0.011 0.000 0.191 105 E C 2.069 178.725 176.600 0.093 0.000 0.985 105 E CA 1.256 57.700 56.400 0.073 0.000 0.801 105 E CB -0.179 29.560 29.700 0.065 0.000 0.750 105 E HN 0.660 nan 8.360 nan 0.000 0.452 106 M N -0.181 119.487 119.600 0.114 0.000 2.117 106 M HA -0.160 4.326 4.480 0.011 0.000 0.262 106 M C 2.293 178.691 176.300 0.163 0.000 1.065 106 M CA 1.007 56.393 55.300 0.143 0.000 1.114 106 M CB -0.008 32.666 32.600 0.123 0.000 1.361 106 M HN 0.077 nan 8.290 nan 0.000 0.408 107 V N 0.984 120.989 119.914 0.153 0.000 2.295 107 V HA -0.260 3.866 4.120 0.011 0.000 0.246 107 V C 1.985 178.137 176.094 0.096 0.000 1.049 107 V CA 1.711 64.119 62.300 0.180 0.000 1.024 107 V CB -0.892 31.025 31.823 0.156 0.000 0.648 107 V HN 0.468 nan 8.190 nan 0.000 0.447 108 N N 0.515 119.245 118.700 0.051 0.000 2.104 108 N HA -0.167 4.579 4.740 0.011 0.000 0.190 108 N C 1.504 177.035 175.510 0.035 0.000 1.024 108 N CA 1.694 54.753 53.050 0.015 0.000 0.853 108 N CB -0.491 37.995 38.487 -0.000 0.000 1.008 108 N HN 0.476 nan 8.380 nan 0.000 0.424 109 D N 0.403 120.848 120.400 0.075 0.000 2.219 109 D HA 0.003 4.649 4.640 0.011 0.000 0.205 109 D C 1.713 178.088 176.300 0.125 0.000 0.970 109 D CA 0.758 54.817 54.000 0.098 0.000 0.851 109 D CB -0.107 40.772 40.800 0.130 0.000 0.943 109 D HN 0.261 nan 8.370 nan 0.000 0.488 110 A N 0.268 123.158 122.820 0.117 0.000 1.878 110 A HA 0.057 4.383 4.320 0.011 0.000 0.213 110 A C 1.134 178.650 177.584 -0.114 0.000 1.192 110 A CA 0.319 52.368 52.037 0.021 0.000 0.619 110 A CB 0.024 18.923 19.000 -0.168 0.000 0.837 110 A HN 0.075 nan 8.150 nan 0.000 0.446 111 V N 1.173 121.016 119.914 -0.118 0.000 2.385 111 V HA 0.182 4.309 4.120 0.011 0.000 0.269 111 V C -1.646 174.397 176.094 -0.085 0.000 1.043 111 V CA -1.122 61.089 62.300 -0.148 0.000 0.906 111 V CB 0.928 32.663 31.823 -0.147 0.000 0.995 111 V HN 0.211 nan 8.190 nan 0.000 0.467 112 P HA -0.236 nan 4.420 nan 0.000 0.217 112 P C 1.841 179.097 177.300 -0.074 0.000 1.162 112 P CA 2.153 65.216 63.100 -0.061 0.000 0.901 112 P CB 0.110 31.774 31.700 -0.060 0.000 0.793 113 S N -1.694 113.947 115.700 -0.099 0.000 2.489 113 S HA -0.009 4.467 4.470 0.011 0.000 0.228 113 S C 0.917 175.459 174.600 -0.097 0.000 0.995 113 S CA 0.270 58.402 58.200 -0.113 0.000 0.934 113 S CB -1.079 62.025 63.200 -0.160 0.000 0.771 113 S HN 0.030 nan 8.310 nan 0.000 0.522 114 I N 2.190 122.710 120.570 -0.083 0.000 2.379 114 I HA 0.212 4.389 4.170 0.011 0.000 0.290 114 I C 0.847 176.923 176.117 -0.070 0.000 1.063 114 I CA -0.030 61.222 61.300 -0.080 0.000 1.351 114 I CB 0.989 38.945 38.000 -0.073 0.000 1.410 114 I HN 0.288 nan 8.210 nan 0.000 0.505 115 E N 5.355 125.508 120.200 -0.078 0.000 2.434 115 E HA 0.251 4.608 4.350 0.011 0.000 0.207 115 E C 0.059 176.613 176.600 -0.077 0.000 0.929 115 E CA 0.136 56.496 56.400 -0.065 0.000 1.001 115 E CB 1.167 30.830 29.700 -0.061 0.000 1.016 115 E HN 0.561 nan 8.360 nan 0.000 0.502 116 M N 1.593 121.129 119.600 -0.106 0.000 2.322 116 M HA 0.307 4.793 4.480 0.011 0.000 0.286 116 M C -1.985 174.191 176.300 -0.206 0.000 1.111 116 M CA -0.728 54.491 55.300 -0.135 0.000 0.941 116 M CB 2.033 34.563 32.600 -0.116 0.000 1.671 116 M HN -0.184 nan 8.290 nan 0.000 0.470 117 V N 1.705 121.448 119.914 -0.284 0.000 3.001 117 V HA 0.842 4.968 4.120 0.011 0.000 0.314 117 V C -1.053 174.689 176.094 -0.587 0.000 1.099 117 V CA -0.874 61.152 62.300 -0.457 0.000 0.989 117 V CB 1.840 33.327 31.823 -0.560 0.000 1.040 117 V HN 0.915 nan 8.190 nan 0.000 0.434 118 R N 1.375 121.408 120.500 -0.777 0.000 2.502 118 R HA 0.585 4.931 4.340 0.011 0.000 0.300 118 R C -1.708 174.231 176.300 -0.602 0.000 0.984 118 R CA -0.740 54.938 56.100 -0.704 0.000 0.882 118 R CB 0.818 30.577 30.300 -0.902 0.000 1.180 118 R HN 0.606 nan 8.270 nan 0.000 0.444 119 F N 4.427 124.284 119.950 -0.155 0.000 2.399 119 F HA 0.471 5.003 4.527 0.009 0.000 0.342 119 F C 0.940 176.730 175.800 -0.018 0.000 1.106 119 F CA -0.013 57.947 58.000 -0.067 0.000 1.196 119 F CB 1.262 40.236 39.000 -0.043 0.000 1.163 119 F HN 0.392 nan 8.300 nan 0.000 0.547 120 V N -0.270 119.784 119.914 0.234 0.000 3.087 120 V HA 0.481 4.608 4.120 0.011 0.000 0.311 120 V C -0.466 175.706 176.094 0.130 0.000 1.333 120 V CA -0.959 61.439 62.300 0.163 0.000 1.054 120 V CB 1.875 33.804 31.823 0.176 0.000 1.123 120 V HN 0.676 nan 8.190 nan 0.000 0.473 121 N N 0.502 119.258 118.700 0.093 0.000 2.205 121 N HA 0.383 5.129 4.740 0.011 0.000 0.201 121 N C -0.041 175.513 175.510 0.073 0.000 1.128 121 N CA 0.613 53.705 53.050 0.070 0.000 0.867 121 N CB 0.557 39.075 38.487 0.052 0.000 0.996 121 N HN 0.953 nan 8.380 nan 0.000 0.503 122 S N -2.899 112.850 115.700 0.083 0.000 2.615 122 S HA 0.442 4.918 4.470 0.011 0.000 0.268 122 S C 0.816 175.465 174.600 0.081 0.000 1.146 122 S CA -0.625 57.624 58.200 0.082 0.000 0.818 122 S CB 0.803 64.050 63.200 0.079 0.000 1.111 122 S HN -0.021 nan 8.310 nan 0.000 0.465 123 G N 0.718 109.568 108.800 0.084 0.000 2.432 123 G HA2 -0.032 3.934 3.960 0.011 0.000 0.219 123 G HA3 -0.032 3.934 3.960 0.011 0.000 0.219 123 G C 1.059 175.975 174.900 0.027 0.000 1.135 123 G CA 1.523 46.668 45.100 0.076 0.000 0.767 123 G HN 0.778 nan 8.290 nan 0.000 0.550 124 T N 0.760 115.322 114.554 0.013 0.000 2.708 124 T HA -0.083 4.273 4.350 0.011 0.000 0.266 124 T C 2.205 176.850 174.700 -0.092 0.000 1.037 124 T CA 1.522 63.581 62.100 -0.069 0.000 1.146 124 T CB -0.166 68.660 68.868 -0.070 0.000 0.865 124 T HN 0.452 nan 8.240 nan 0.000 0.435 125 E N 0.703 120.879 120.200 -0.040 0.000 2.110 125 E HA -0.054 4.302 4.350 0.011 0.000 0.193 125 E C 2.517 179.086 176.600 -0.052 0.000 0.988 125 E CA 0.900 57.276 56.400 -0.040 0.000 0.804 125 E CB -0.164 29.546 29.700 0.016 0.000 0.745 125 E HN 0.465 nan 8.360 nan 0.000 0.458 126 A N 0.697 123.520 122.820 0.005 0.000 1.873 126 A HA -0.173 4.154 4.320 0.011 0.000 0.215 126 A C 2.406 179.916 177.584 -0.124 0.000 1.186 126 A CA 1.104 53.153 52.037 0.020 0.000 0.616 126 A CB -0.731 18.346 19.000 0.127 0.000 0.823 126 A HN 0.345 nan 8.150 nan 0.000 0.442 127 C N -1.256 117.989 119.300 -0.092 0.000 2.435 127 C HA -0.026 4.440 4.460 0.011 0.000 0.279 127 C C 2.739 177.626 174.990 -0.172 0.000 1.321 127 C CA 1.232 60.177 59.018 -0.123 0.000 1.752 127 C CB -1.172 26.521 27.740 -0.078 0.000 1.959 127 C HN 0.741 nan 8.230 nan 0.000 0.500 128 M N 1.301 120.797 119.600 -0.174 0.000 2.086 128 M HA -0.126 4.361 4.480 0.011 0.000 0.261 128 M C 2.325 178.490 176.300 -0.226 0.000 1.067 128 M CA 2.171 57.365 55.300 -0.177 0.000 1.116 128 M CB -0.283 32.221 32.600 -0.160 0.000 1.348 128 M HN 0.341 nan 8.290 nan 0.000 0.407 129 A N -0.885 121.733 122.820 -0.336 0.000 1.930 129 A HA -0.122 4.205 4.320 0.011 0.000 0.217 129 A C 2.094 179.326 177.584 -0.587 0.000 1.175 129 A CA 1.643 53.365 52.037 -0.525 0.000 0.627 129 A CB -1.140 17.317 19.000 -0.905 0.000 0.815 129 A HN 0.431 nan 8.150 nan 0.000 0.443 130 V N -0.152 119.432 119.914 -0.549 0.000 2.667 130 V HA -0.135 3.991 4.120 0.011 0.000 0.252 130 V C 2.320 178.297 176.094 -0.194 0.000 1.065 130 V CA 1.567 63.661 62.300 -0.343 0.000 1.083 130 V CB -0.354 31.341 31.823 -0.213 0.000 0.692 130 V HN 0.596 nan 8.190 nan 0.000 0.468 131 L N -0.747 120.368 121.223 -0.180 0.000 2.093 131 L HA -0.142 4.204 4.340 0.011 0.000 0.208 131 L C 2.693 179.506 176.870 -0.095 0.000 1.085 131 L CA 1.624 56.392 54.840 -0.120 0.000 0.755 131 L CB -0.390 41.602 42.059 -0.111 0.000 0.904 131 L HN 0.230 nan 8.230 nan 0.000 0.435 132 R N -0.075 120.356 120.500 -0.116 0.000 2.090 132 R HA -0.041 4.305 4.340 0.011 0.000 0.228 132 R C 2.218 178.493 176.300 -0.042 0.000 1.110 132 R CA 1.056 57.112 56.100 -0.075 0.000 0.973 132 R CB -0.078 30.174 30.300 -0.080 0.000 0.869 132 R HN 0.295 nan 8.270 nan 0.000 0.440 133 I N 0.027 120.559 120.570 -0.063 0.000 2.315 133 I HA -0.275 3.901 4.170 0.011 0.000 0.248 133 I C 2.256 178.403 176.117 0.049 0.000 1.117 133 I CA 1.138 62.441 61.300 0.005 0.000 1.404 133 I CB -0.307 37.694 38.000 0.001 0.000 1.071 133 I HN 0.199 nan 8.210 nan 0.000 0.419 134 M N 0.443 120.048 119.600 0.009 0.000 2.073 134 M HA -0.237 4.249 4.480 0.011 0.000 0.258 134 M C 2.610 178.949 176.300 0.066 0.000 1.070 134 M CA 2.069 57.394 55.300 0.042 0.000 1.103 134 M CB -0.477 32.120 32.600 -0.004 0.000 1.321 134 M HN 0.165 nan 8.290 nan 0.000 0.405 135 R N -0.286 120.228 120.500 0.024 0.000 2.073 135 R HA -0.024 4.322 4.340 0.011 0.000 0.229 135 R C 2.327 178.646 176.300 0.030 0.000 1.120 135 R CA 1.300 57.410 56.100 0.016 0.000 0.967 135 R CB -0.497 29.799 30.300 -0.008 0.000 0.862 135 R HN 0.381 nan 8.270 nan 0.000 0.436 136 A N 0.632 123.480 122.820 0.046 0.000 1.902 136 A HA -0.220 4.106 4.320 0.011 0.000 0.217 136 A C 1.996 179.630 177.584 0.083 0.000 1.181 136 A CA 1.199 53.270 52.037 0.056 0.000 0.623 136 A CB -0.682 18.357 19.000 0.064 0.000 0.818 136 A HN 0.423 nan 8.150 nan 0.000 0.443 137 Y N 1.498 121.797 120.300 -0.002 0.000 2.220 137 Y HA -0.158 4.398 4.550 0.010 0.000 0.291 137 Y C 2.803 178.705 175.900 0.004 0.000 1.129 137 Y CA 2.336 60.437 58.100 0.002 0.000 1.161 137 Y CB -0.412 38.049 38.460 0.002 0.000 0.997 137 Y HN 0.418 nan 8.280 nan 0.000 0.522 138 T N -3.644 110.891 114.554 -0.032 0.000 3.067 138 T HA 0.225 4.582 4.350 0.011 0.000 0.257 138 T C 1.748 176.394 174.700 -0.090 0.000 1.105 138 T CA 0.662 62.701 62.100 -0.103 0.000 1.104 138 T CB -0.499 68.391 68.868 0.036 0.000 0.925 138 T HN 0.653 nan 8.240 nan 0.000 0.498 139 G N 1.652 110.418 108.800 -0.057 0.000 2.155 139 G HA2 -0.259 3.708 3.960 0.011 0.000 0.257 139 G HA3 -0.259 3.708 3.960 0.011 0.000 0.257 139 G C 0.085 174.969 174.900 -0.027 0.000 0.983 139 G CA 0.147 45.220 45.100 -0.044 0.000 0.676 139 G HN 0.719 nan 8.290 nan 0.000 0.528 140 R N -0.408 120.082 120.500 -0.017 0.000 2.732 140 R HA 0.522 4.868 4.340 0.011 0.000 0.278 140 R C 0.039 176.326 176.300 -0.022 0.000 0.976 140 R CA -0.715 55.375 56.100 -0.017 0.000 0.963 140 R CB 1.113 31.408 30.300 -0.008 0.000 1.150 140 R HN 0.050 nan 8.270 nan 0.000 0.478 141 D N 1.001 121.382 120.400 -0.032 0.000 2.388 141 D HA 0.021 4.668 4.640 0.011 0.000 0.208 141 D C -0.241 176.027 176.300 -0.054 0.000 1.035 141 D CA 0.754 54.732 54.000 -0.037 0.000 0.875 141 D CB 0.688 41.468 40.800 -0.033 0.000 0.984 141 D HN 0.251 nan 8.370 nan 0.000 0.508 142 K N 1.105 121.461 120.400 -0.073 0.000 2.218 142 K HA 0.471 4.798 4.320 0.011 0.000 0.276 142 K C -0.000 176.527 176.600 -0.121 0.000 1.022 142 K CA -0.034 56.192 56.287 -0.101 0.000 0.946 142 K CB 2.051 34.474 32.500 -0.128 0.000 1.000 142 K HN -0.095 nan 8.250 nan 0.000 0.468 143 I N 3.595 124.093 120.570 -0.120 0.000 2.608 143 I HA 0.348 4.524 4.170 0.011 0.000 0.295 143 I C -0.381 175.642 176.117 -0.157 0.000 1.049 143 I CA -0.930 60.296 61.300 -0.124 0.000 1.063 143 I CB 1.860 39.808 38.000 -0.087 0.000 1.248 143 I HN 0.408 nan 8.210 nan 0.000 0.424 144 I N 6.011 126.468 120.570 -0.188 0.000 2.336 144 I HA 0.311 4.488 4.170 0.011 0.000 0.292 144 I C -0.279 175.670 176.117 -0.280 0.000 0.991 144 I CA -0.400 60.748 61.300 -0.254 0.000 1.227 144 I CB 1.305 39.128 38.000 -0.294 0.000 1.366 144 I HN 0.588 nan 8.210 nan 0.000 0.466 145 K N 5.126 125.335 120.400 -0.318 0.000 2.480 145 K HA 0.663 4.990 4.320 0.011 0.000 0.258 145 K C -1.554 174.806 176.600 -0.400 0.000 0.990 145 K CA -0.777 55.367 56.287 -0.240 0.000 0.857 145 K CB 1.745 34.263 32.500 0.030 0.000 1.384 145 K HN 0.158 nan 8.250 nan 0.000 0.446 146 F N 0.854 120.920 119.950 0.192 0.000 2.443 146 F HA 0.283 4.816 4.527 0.010 0.000 0.335 146 F C 0.579 176.439 175.800 0.101 0.000 1.104 146 F CA -0.748 57.364 58.000 0.187 0.000 1.013 146 F CB 1.751 40.957 39.000 0.344 0.000 1.136 146 F HN 0.623 nan 8.300 nan 0.000 0.470 147 E N 1.335 121.680 120.200 0.242 0.000 2.465 147 E HA 0.273 4.629 4.350 0.011 0.000 0.260 147 E C 1.050 177.653 176.600 0.005 0.000 0.980 147 E CA 1.170 57.637 56.400 0.112 0.000 0.927 147 E CB 0.285 30.087 29.700 0.170 0.000 0.934 147 E HN 0.927 nan 8.360 nan 0.000 0.459 148 G N 3.331 111.961 108.800 -0.284 0.000 2.284 148 G HA2 -0.286 3.680 3.960 0.011 0.000 0.230 148 G HA3 -0.286 3.680 3.960 0.011 0.000 0.230 148 G C 0.329 175.037 174.900 -0.319 0.000 1.021 148 G CA -0.018 44.715 45.100 -0.612 0.000 0.619 148 G HN 0.674 nan 8.290 nan 0.000 0.510 149 C N 0.749 119.962 119.300 -0.146 0.000 2.652 149 C HA 0.592 5.059 4.460 0.011 0.000 0.412 149 C C 0.213 175.021 174.990 -0.302 0.000 1.294 149 C CA 0.027 58.942 59.018 -0.172 0.000 2.127 149 C CB -0.064 27.671 27.740 -0.009 0.000 2.691 149 C HN 0.417 nan 8.230 nan 0.000 0.615 150 Y N 1.570 121.557 120.300 -0.521 0.000 2.391 150 Y HA 0.427 4.983 4.550 0.011 0.000 0.341 150 Y C 0.090 175.701 175.900 -0.482 0.000 0.965 150 Y CA -0.593 57.245 58.100 -0.437 0.000 1.067 150 Y CB 0.687 39.017 38.460 -0.217 0.000 1.199 150 Y HN 0.856 nan 8.280 nan 0.000 0.450 151 H N 3.901 122.634 119.070 -0.561 0.000 2.716 151 H HA 0.518 5.081 4.556 0.011 0.000 0.230 151 H C 0.442 175.441 175.328 -0.548 0.000 1.401 151 H CA -0.274 55.534 56.048 -0.400 0.000 1.168 151 H CB 0.486 30.136 29.762 -0.188 0.000 1.935 151 H HN 1.005 nan 8.280 nan 0.000 0.538 152 G N 1.549 109.812 108.800 -0.895 0.000 2.795 152 G HA2 -0.270 3.696 3.960 0.011 0.000 0.664 152 G HA3 -0.270 3.696 3.960 0.011 0.000 0.664 152 G C 0.099 174.744 174.900 -0.424 0.000 1.381 152 G CA -0.330 44.467 45.100 -0.506 0.000 0.853 152 G HN 0.705 nan 8.290 nan 0.000 0.545 153 H N -0.419 118.571 119.070 -0.132 0.000 2.568 153 H HA 0.597 5.160 4.556 0.011 0.000 0.302 153 H C 0.920 176.227 175.328 -0.035 0.000 1.065 153 H CA 0.544 56.578 56.048 -0.023 0.000 1.140 153 H CB -0.706 29.097 29.762 0.068 0.000 1.474 153 H HN 1.307 nan 8.280 nan 0.000 0.545 154 A N 1.303 123.973 122.820 -0.250 0.000 2.492 154 A HA -0.024 4.302 4.320 0.011 0.000 0.254 154 A C 0.809 178.344 177.584 -0.082 0.000 1.091 154 A CA -0.021 51.901 52.037 -0.192 0.000 0.768 154 A CB 0.110 19.005 19.000 -0.175 0.000 1.028 154 A HN 0.365 nan 8.150 nan 0.000 0.498 155 D N 1.617 121.989 120.400 -0.047 0.000 2.600 155 D HA -0.239 4.407 4.640 0.011 0.000 0.194 155 D C 1.099 177.387 176.300 -0.020 0.000 1.040 155 D CA 2.421 56.412 54.000 -0.015 0.000 0.871 155 D CB -0.562 40.229 40.800 -0.014 0.000 0.973 155 D HN 0.683 nan 8.370 nan 0.000 0.470 183 N N 0.966 119.641 118.700 -0.041 0.000 2.270 183 N HA 0.095 4.842 4.740 0.011 0.000 0.198 183 N C -0.428 175.043 175.510 -0.064 0.000 1.117 183 N CA 0.669 53.688 53.050 -0.052 0.000 0.845 183 N CB 0.615 39.074 38.487 -0.046 0.000 0.980 183 N HN 0.372 nan 8.380 nan 0.000 0.486 184 T N 1.943 116.462 114.554 -0.059 0.000 2.770 184 T HA 0.366 4.723 4.350 0.011 0.000 0.297 184 T C -0.212 174.442 174.700 -0.076 0.000 0.997 184 T CA -0.470 61.590 62.100 -0.066 0.000 0.949 184 T CB 1.297 70.136 68.868 -0.048 0.000 0.941 184 T HN -0.163 nan 8.240 nan 0.000 0.457 185 L N 4.183 125.342 121.223 -0.107 0.000 2.309 185 L HA 0.628 4.974 4.340 0.011 0.000 0.282 185 L C 0.982 177.772 176.870 -0.133 0.000 1.036 185 L CA -0.335 54.434 54.840 -0.118 0.000 0.806 185 L CB 1.336 43.300 42.059 -0.158 0.000 1.220 185 L HN 0.776 nan 8.230 nan 0.000 0.429 186 T N -1.209 113.285 114.554 -0.101 0.000 2.930 186 T HA 0.900 5.256 4.350 0.011 0.000 0.290 186 T C -0.185 174.471 174.700 -0.074 0.000 1.052 186 T CA -0.563 61.478 62.100 -0.099 0.000 1.017 186 T CB 2.174 71.022 68.868 -0.033 0.000 1.137 186 T HN 0.706 nan 8.240 nan 0.000 0.511 187 T N -0.193 114.334 114.554 -0.044 0.000 2.802 187 T HA 0.632 4.988 4.350 0.011 0.000 0.311 187 T C -3.276 171.587 174.700 0.271 0.000 1.405 187 T CA -1.481 60.667 62.100 0.079 0.000 1.016 187 T CB 1.358 70.268 68.868 0.071 0.000 1.352 187 T HN 0.490 nan 8.240 nan 0.000 0.498 188 P HA 0.256 nan 4.420 nan 0.000 0.276 188 P C -1.148 176.353 177.300 0.335 0.000 1.230 188 P CA -0.270 62.984 63.100 0.257 0.000 0.776 188 P CB -0.013 31.765 31.700 0.129 0.000 0.888 189 Y N 3.340 123.713 120.300 0.122 0.000 2.550 189 Y HA -0.060 4.497 4.550 0.010 0.000 0.343 189 Y C 1.314 176.920 175.900 -0.490 0.000 1.245 189 Y CA 1.029 58.993 58.100 -0.226 0.000 1.462 189 Y CB -0.258 38.087 38.460 -0.191 0.000 1.340 189 Y HN 0.596 nan 8.280 nan 0.000 0.604 190 N N 1.495 119.093 118.700 -1.837 0.000 2.741 190 N HA -0.263 4.483 4.740 0.011 0.000 0.251 190 N C -1.556 173.426 175.510 -0.880 0.000 1.112 190 N CA 0.913 52.857 53.050 -1.844 0.000 0.750 190 N CB -0.678 37.357 38.487 -0.754 0.000 1.119 190 N HN 0.516 nan 8.380 nan 0.000 0.561 191 D N 0.700 120.834 120.400 -0.444 0.000 2.458 191 D HA 0.239 4.885 4.640 0.011 0.000 0.258 191 D C 1.008 177.434 176.300 0.211 0.000 1.134 191 D CA -0.365 53.613 54.000 -0.037 0.000 0.915 191 D CB 0.453 41.278 40.800 0.042 0.000 1.028 191 D HN 0.158 nan 8.370 nan 0.000 0.508 192 L N 1.804 123.174 121.223 0.244 0.000 2.017 192 L HA -0.137 4.209 4.340 0.011 0.000 0.208 192 L C 2.100 179.072 176.870 0.170 0.000 1.073 192 L CA 0.880 55.880 54.840 0.267 0.000 0.745 192 L CB -0.003 42.176 42.059 0.201 0.000 0.894 192 L HN 0.309 nan 8.230 nan 0.000 0.432 193 E N 0.177 120.444 120.200 0.113 0.000 2.160 193 E HA -0.208 4.149 4.350 0.011 0.000 0.195 193 E C 2.223 178.879 176.600 0.094 0.000 0.991 193 E CA 1.359 57.809 56.400 0.084 0.000 0.810 193 E CB -0.215 29.516 29.700 0.052 0.000 0.742 193 E HN 0.483 nan 8.360 nan 0.000 0.466 194 A N 0.842 123.728 122.820 0.110 0.000 1.969 194 A HA -0.091 4.235 4.320 0.011 0.000 0.218 194 A C 2.582 180.239 177.584 0.123 0.000 1.169 194 A CA 1.105 53.205 52.037 0.104 0.000 0.635 194 A CB -0.408 18.660 19.000 0.114 0.000 0.810 194 A HN 0.133 nan 8.150 nan 0.000 0.445 195 V N 0.191 120.217 119.914 0.186 0.000 2.307 195 V HA -0.247 3.879 4.120 0.011 0.000 0.245 195 V C 2.385 178.615 176.094 0.226 0.000 1.045 195 V CA 2.246 64.674 62.300 0.212 0.000 1.024 195 V CB -0.689 31.314 31.823 0.300 0.000 0.651 195 V HN 0.533 nan 8.190 nan 0.000 0.449 196 K N 0.583 121.082 120.400 0.166 0.000 2.063 196 K HA -0.161 4.165 4.320 0.011 0.000 0.208 196 K C 2.317 178.995 176.600 0.129 0.000 1.048 196 K CA 1.539 57.901 56.287 0.126 0.000 0.928 196 K CB -0.481 32.063 32.500 0.074 0.000 0.713 196 K HN 0.469 nan 8.250 nan 0.000 0.442 197 A N 1.520 124.398 122.820 0.096 0.000 1.908 197 A HA -0.154 4.172 4.320 0.011 0.000 0.218 197 A C 2.135 179.748 177.584 0.048 0.000 1.181 197 A CA 1.336 53.412 52.037 0.066 0.000 0.627 197 A CB -0.673 18.356 19.000 0.048 0.000 0.818 197 A HN 0.170 nan 8.150 nan 0.000 0.445 198 L N -2.321 118.920 121.223 0.031 0.000 2.083 198 L HA -0.160 4.186 4.340 0.011 0.000 0.209 198 L C 2.466 179.270 176.870 -0.111 0.000 1.083 198 L CA 1.237 56.040 54.840 -0.061 0.000 0.752 198 L CB -0.523 41.459 42.059 -0.129 0.000 0.899 198 L HN 0.385 nan 8.230 nan 0.000 0.433 199 F N -0.060 119.821 119.950 -0.115 0.000 2.186 199 F HA -0.184 4.350 4.527 0.010 0.000 0.299 199 F C 2.583 178.332 175.800 -0.085 0.000 1.090 199 F CA 1.235 59.127 58.000 -0.181 0.000 1.307 199 F CB -0.428 38.301 39.000 -0.452 0.000 1.019 199 F HN 0.002 nan 8.300 nan 0.000 0.489 200 A N -0.164 122.741 122.820 0.141 0.000 1.930 200 A HA -0.181 4.145 4.320 0.011 0.000 0.217 200 A C 1.921 179.542 177.584 0.063 0.000 1.175 200 A CA 1.674 53.778 52.037 0.112 0.000 0.627 200 A CB -0.668 18.386 19.000 0.091 0.000 0.815 200 A HN 0.439 nan 8.150 nan 0.000 0.443 201 E N -0.035 120.182 120.200 0.028 0.000 2.482 201 E HA 0.005 4.361 4.350 0.011 0.000 0.196 201 E C -0.317 176.274 176.600 -0.015 0.000 1.047 201 E CA 0.305 56.707 56.400 0.003 0.000 0.869 201 E CB 0.076 29.769 29.700 -0.012 0.000 0.836 201 E HN 0.513 nan 8.360 nan 0.000 0.520 202 N N 1.358 120.042 118.700 -0.025 0.000 2.664 202 N HA 0.115 4.861 4.740 0.011 0.000 0.287 202 N C -2.801 172.705 175.510 -0.008 0.000 1.869 202 N CA -0.867 52.155 53.050 -0.046 0.000 0.832 202 N CB 1.284 39.701 38.487 -0.117 0.000 1.293 202 N HN 0.038 nan 8.380 nan 0.000 0.498 203 P HA 0.014 nan 4.420 nan 0.000 0.263 203 P C 0.911 178.255 177.300 0.072 0.000 1.195 203 P CA 1.000 64.160 63.100 0.099 0.000 0.762 203 P CB 0.499 32.251 31.700 0.086 0.000 0.799 204 G N 3.394 112.259 108.800 0.108 0.000 2.198 204 G HA2 -0.268 3.699 3.960 0.011 0.000 0.260 204 G HA3 -0.268 3.699 3.960 0.011 0.000 0.260 204 G C 0.447 175.363 174.900 0.027 0.000 1.025 204 G CA 0.369 45.511 45.100 0.070 0.000 0.769 204 G HN 0.632 nan 8.290 nan 0.000 0.507 205 E N -1.156 119.045 120.200 0.001 0.000 2.606 205 E HA 0.207 4.564 4.350 0.011 0.000 0.224 205 E C 0.455 177.007 176.600 -0.080 0.000 0.930 205 E CA -0.528 55.849 56.400 -0.039 0.000 1.125 205 E CB 0.830 30.498 29.700 -0.053 0.000 1.123 205 E HN 0.412 nan 8.360 nan 0.000 0.522 206 I N 1.818 122.324 120.570 -0.107 0.000 2.301 206 I HA 0.174 4.350 4.170 0.011 0.000 0.292 206 I C 1.263 177.354 176.117 -0.043 0.000 1.046 206 I CA -0.090 61.095 61.300 -0.192 0.000 1.282 206 I CB 0.535 38.188 38.000 -0.579 0.000 1.409 206 I HN -0.000 nan 8.210 nan 0.000 0.484 207 A N 5.309 128.104 122.820 -0.041 0.000 1.898 207 A HA 0.373 4.699 4.320 0.011 0.000 0.216 207 A C 1.142 178.759 177.584 0.055 0.000 1.181 207 A CA 1.342 53.388 52.037 0.016 0.000 0.620 207 A CB -0.200 18.800 19.000 -0.001 0.000 0.819 207 A HN 0.878 nan 8.150 nan 0.000 0.442 208 G N -3.330 105.483 108.800 0.020 0.000 2.315 208 G HA2 0.433 4.399 3.960 0.011 0.000 0.294 208 G HA3 0.433 4.399 3.960 0.011 0.000 0.294 208 G C -1.688 173.230 174.900 0.031 0.000 1.300 208 G CA -0.022 45.123 45.100 0.075 0.000 0.843 208 G HN 0.547 nan 8.290 nan 0.000 0.527 209 V N 0.842 120.806 119.914 0.083 0.000 2.448 209 V HA 0.691 4.817 4.120 0.011 0.000 0.295 209 V C -0.148 176.002 176.094 0.093 0.000 1.025 209 V CA -0.671 61.671 62.300 0.069 0.000 0.859 209 V CB 1.465 33.386 31.823 0.163 0.000 0.988 209 V HN 0.782 nan 8.190 nan 0.000 0.431 210 I N 6.937 127.536 120.570 0.049 0.000 2.474 210 I HA 0.820 4.996 4.170 0.011 0.000 0.294 210 I C -1.072 175.138 176.117 0.155 0.000 1.005 210 I CA -0.641 60.672 61.300 0.022 0.000 1.113 210 I CB 1.559 39.447 38.000 -0.186 0.000 1.289 210 I HN 0.775 nan 8.210 nan 0.000 0.436 211 L N 3.437 124.782 121.223 0.203 0.000 2.838 211 L HA 0.568 4.915 4.340 0.011 0.000 0.266 211 L C -1.696 175.327 176.870 0.255 0.000 1.040 211 L CA -0.956 54.136 54.840 0.420 0.000 0.906 211 L CB 1.933 44.347 42.059 0.591 0.000 1.501 211 L HN 0.490 nan 8.230 nan 0.000 0.407 212 E N 2.530 122.910 120.200 0.300 0.000 2.089 212 E HA 0.234 4.590 4.350 0.011 0.000 0.284 212 E C -1.832 174.770 176.600 0.002 0.000 1.023 212 E CA -1.721 54.751 56.400 0.119 0.000 0.819 212 E CB 1.200 30.957 29.700 0.094 0.000 1.076 212 E HN 0.476 nan 8.360 nan 0.000 0.396 213 P HA -0.147 nan 4.420 nan 0.000 0.222 213 P C 0.114 177.378 177.300 -0.060 0.000 1.142 213 P CA 1.292 64.152 63.100 -0.400 0.000 0.788 213 P CB 0.558 31.752 31.700 -0.845 0.000 0.767 214 I N -0.527 120.007 120.570 -0.060 0.000 2.571 214 I HA 0.146 4.323 4.170 0.011 0.000 0.286 214 I C -0.307 175.714 176.117 -0.160 0.000 1.134 214 I CA -1.142 60.104 61.300 -0.090 0.000 1.052 214 I CB 3.076 41.031 38.000 -0.075 0.000 1.237 214 I HN -0.399 nan 8.210 nan 0.000 0.435 215 V N 5.074 124.786 119.914 -0.337 0.000 2.686 215 V HA 0.401 4.527 4.120 0.011 0.000 0.295 215 V C 1.056 177.044 176.094 -0.176 0.000 1.055 215 V CA 0.390 62.499 62.300 -0.318 0.000 1.050 215 V CB 1.293 32.777 31.823 -0.565 0.000 0.984 215 V HN 1.035 nan 8.190 nan 0.000 0.482 216 G N 1.666 110.449 108.800 -0.028 0.000 3.102 216 G HA2 0.010 3.976 3.960 0.011 0.000 0.204 216 G HA3 0.010 3.976 3.960 0.011 0.000 0.204 216 G C 0.608 175.550 174.900 0.070 0.000 1.155 216 G CA -0.180 44.968 45.100 0.080 0.000 0.931 216 G HN 0.564 nan 8.290 nan 0.000 0.691 217 N N 1.290 120.008 118.700 0.029 0.000 2.322 217 N HA 0.050 4.796 4.740 0.011 0.000 0.194 217 N C 0.795 176.288 175.510 -0.029 0.000 1.126 217 N CA 0.824 53.874 53.050 0.000 0.000 0.845 217 N CB 0.702 39.188 38.487 -0.001 0.000 0.976 217 N HN 0.363 nan 8.380 nan 0.000 0.475 218 S N -1.344 114.379 115.700 0.038 0.000 2.828 218 S HA 0.505 4.981 4.470 0.011 0.000 0.240 218 S C 0.441 175.267 174.600 0.377 0.000 0.912 218 S CA -0.139 58.169 58.200 0.180 0.000 1.100 218 S CB 0.625 63.814 63.200 -0.019 0.000 1.271 218 S HN 0.327 nan 8.310 nan 0.000 0.476 219 G N 1.464 110.413 108.800 0.248 0.000 2.757 219 G HA2 -0.019 3.947 3.960 0.011 0.000 0.638 219 G HA3 -0.019 3.947 3.960 0.011 0.000 0.638 219 G C -0.816 174.196 174.900 0.185 0.000 1.344 219 G CA -0.672 44.528 45.100 0.168 0.000 0.855 219 G HN 0.894 nan 8.290 nan 0.000 0.537 220 F N 0.797 120.736 119.950 -0.018 0.000 2.424 220 F HA 0.754 5.287 4.527 0.010 0.000 0.356 220 F C 0.594 176.487 175.800 0.156 0.000 1.110 220 F CA -0.887 57.114 58.000 0.001 0.000 1.161 220 F CB 0.392 39.325 39.000 -0.111 0.000 1.115 220 F HN 0.438 nan 8.300 nan 0.000 0.507 221 I N 7.350 127.593 120.570 -0.546 0.000 2.500 221 I HA 0.250 4.426 4.170 0.011 0.000 0.286 221 I C -0.978 174.816 176.117 -0.540 0.000 1.063 221 I CA -0.936 60.100 61.300 -0.440 0.000 1.062 221 I CB 1.777 39.581 38.000 -0.327 0.000 1.223 221 I HN 0.188 nan 8.210 nan 0.000 0.435 222 V N 7.443 127.123 119.914 -0.391 0.000 2.785 222 V HA 0.371 4.497 4.120 0.011 0.000 0.300 222 V C -1.900 174.223 176.094 0.048 0.000 1.062 222 V CA -1.398 60.811 62.300 -0.151 0.000 1.029 222 V CB 1.499 33.306 31.823 -0.026 0.000 1.024 222 V HN 0.575 nan 8.190 nan 0.000 0.477 223 P HA 0.221 nan 4.420 nan 0.000 0.279 223 P C -0.901 176.436 177.300 0.061 0.000 1.239 223 P CA -0.483 62.731 63.100 0.190 0.000 0.789 223 P CB 0.846 32.735 31.700 0.315 0.000 0.933 224 D N 0.743 121.152 120.400 0.015 0.000 2.363 224 D HA 0.177 4.823 4.640 0.011 0.000 0.240 224 D C 0.583 176.897 176.300 0.024 0.000 1.236 224 D CA 0.165 54.178 54.000 0.021 0.000 0.927 224 D CB 0.421 41.238 40.800 0.027 0.000 1.150 224 D HN 0.382 nan 8.370 nan 0.000 0.458 225 A N -0.173 122.644 122.820 -0.005 0.000 2.546 225 A HA 0.422 4.748 4.320 0.011 0.000 0.243 225 A C 1.430 179.026 177.584 0.020 0.000 1.063 225 A CA 0.631 52.654 52.037 -0.024 0.000 0.757 225 A CB -0.297 18.686 19.000 -0.028 0.000 0.991 225 A HN 0.801 nan 8.150 nan 0.000 0.503 226 G N 1.203 110.013 108.800 0.017 0.000 2.205 226 G HA2 -0.352 3.614 3.960 0.011 0.000 0.261 226 G HA3 -0.352 3.614 3.960 0.011 0.000 0.261 226 G C 0.828 175.775 174.900 0.080 0.000 0.980 226 G CA 1.048 46.170 45.100 0.037 0.000 0.632 226 G HN 1.312 nan 8.290 nan 0.000 0.533 227 F N 1.289 121.200 119.950 -0.064 0.000 2.084 227 F HA 0.185 4.718 4.527 0.011 0.000 0.296 227 F C 2.578 178.344 175.800 -0.057 0.000 1.111 227 F CA 2.140 60.083 58.000 -0.094 0.000 1.224 227 F CB -0.565 38.325 39.000 -0.183 0.000 0.991 227 F HN 0.189 nan 8.300 nan 0.000 0.471 228 L N -0.105 121.009 121.223 -0.182 0.000 2.017 228 L HA -0.220 4.127 4.340 0.011 0.000 0.208 228 L C 2.361 179.185 176.870 -0.078 0.000 1.073 228 L CA 1.751 56.487 54.840 -0.174 0.000 0.745 228 L CB -0.905 41.205 42.059 0.085 0.000 0.894 228 L HN 0.098 nan 8.230 nan 0.000 0.432 229 E N 0.442 120.630 120.200 -0.021 0.000 2.085 229 E HA -0.178 4.178 4.350 0.011 0.000 0.194 229 E C 2.186 178.759 176.600 -0.044 0.000 0.994 229 E CA 1.336 57.729 56.400 -0.011 0.000 0.801 229 E CB -0.595 29.106 29.700 0.002 0.000 0.743 229 E HN 0.493 nan 8.360 nan 0.000 0.453 230 G N 0.640 109.400 108.800 -0.068 0.000 2.421 230 G HA2 -0.239 3.727 3.960 0.011 0.000 0.216 230 G HA3 -0.239 3.727 3.960 0.011 0.000 0.216 230 G C 1.514 176.355 174.900 -0.098 0.000 1.171 230 G CA 0.709 45.771 45.100 -0.064 0.000 0.775 230 G HN 0.160 nan 8.290 nan 0.000 0.543 231 L N -0.131 120.977 121.223 -0.192 0.000 2.083 231 L HA -0.061 4.285 4.340 0.011 0.000 0.209 231 L C 2.936 179.772 176.870 -0.057 0.000 1.083 231 L CA 1.029 55.784 54.840 -0.142 0.000 0.752 231 L CB -0.351 41.568 42.059 -0.233 0.000 0.899 231 L HN 0.143 nan 8.230 nan 0.000 0.433 232 R N 0.768 121.238 120.500 -0.049 0.000 2.075 232 R HA -0.145 4.201 4.340 0.011 0.000 0.232 232 R C 1.969 178.242 176.300 -0.045 0.000 1.126 232 R CA 1.530 57.608 56.100 -0.036 0.000 0.963 232 R CB -0.426 29.856 30.300 -0.030 0.000 0.858 232 R HN 0.357 nan 8.270 nan 0.000 0.435 233 E N -0.010 120.161 120.200 -0.048 0.000 2.051 233 E HA -0.153 4.203 4.350 0.011 0.000 0.192 233 E C 1.964 178.526 176.600 -0.063 0.000 0.991 233 E CA 1.655 58.027 56.400 -0.047 0.000 0.799 233 E CB -0.249 29.429 29.700 -0.038 0.000 0.748 233 E HN 0.540 nan 8.360 nan 0.000 0.449 234 I N -0.323 120.192 120.570 -0.093 0.000 2.439 234 I HA -0.169 4.007 4.170 0.011 0.000 0.251 234 I C 2.446 178.415 176.117 -0.246 0.000 1.139 234 I CA 1.673 62.872 61.300 -0.168 0.000 1.438 234 I CB -0.541 37.298 38.000 -0.267 0.000 1.085 234 I HN 0.033 nan 8.210 nan 0.000 0.427 235 T N 0.445 114.899 114.554 -0.166 0.000 2.746 235 T HA -0.104 4.252 4.350 0.011 0.000 0.267 235 T C 1.972 176.660 174.700 -0.020 0.000 1.039 235 T CA 1.542 63.597 62.100 -0.076 0.000 1.142 235 T CB -0.985 67.905 68.868 0.036 0.000 0.866 235 T HN 0.442 nan 8.240 nan 0.000 0.444 236 L N 1.045 122.251 121.223 -0.028 0.000 2.046 236 L HA -0.079 4.268 4.340 0.011 0.000 0.208 236 L C 3.096 179.946 176.870 -0.033 0.000 1.077 236 L CA 1.978 56.806 54.840 -0.019 0.000 0.747 236 L CB -0.632 41.409 42.059 -0.030 0.000 0.896 236 L HN 0.428 nan 8.230 nan 0.000 0.432 237 E N -0.218 119.950 120.200 -0.053 0.000 2.130 237 E HA -0.256 4.100 4.350 0.011 0.000 0.196 237 E C 1.087 177.542 176.600 -0.241 0.000 0.998 237 E CA 1.509 57.834 56.400 -0.126 0.000 0.806 237 E CB 0.087 29.720 29.700 -0.112 0.000 0.738 237 E HN 0.599 nan 8.360 nan 0.000 0.459 238 H N -0.048 118.927 119.070 -0.157 0.000 2.505 238 H HA 0.155 4.718 4.556 0.010 0.000 0.286 238 H C -0.601 174.743 175.328 0.027 0.000 1.072 238 H CA 0.263 56.270 56.048 -0.068 0.000 1.141 238 H CB 0.573 30.270 29.762 -0.108 0.000 1.550 238 H HN 0.116 nan 8.280 nan 0.000 0.547 239 D N -0.121 120.329 120.400 0.083 0.000 2.751 239 D HA -0.174 4.472 4.640 0.011 0.000 0.233 239 D C 0.129 176.513 176.300 0.141 0.000 1.149 239 D CA 1.008 55.060 54.000 0.087 0.000 0.682 239 D CB -1.203 39.631 40.800 0.057 0.000 1.068 239 D HN 0.556 nan 8.370 nan 0.000 0.429 240 A N -0.264 122.661 122.820 0.175 0.000 2.294 240 A HA 0.645 4.971 4.320 0.011 0.000 0.330 240 A C -0.012 177.663 177.584 0.151 0.000 1.133 240 A CA -0.555 51.611 52.037 0.216 0.000 0.836 240 A CB 1.077 20.314 19.000 0.395 0.000 1.190 240 A HN 0.083 nan 8.150 nan 0.000 0.492 241 L N 0.751 122.056 121.223 0.136 0.000 2.334 241 L HA 0.456 4.802 4.340 0.011 0.000 0.277 241 L C -0.321 176.588 176.870 0.064 0.000 1.075 241 L CA -0.375 54.513 54.840 0.079 0.000 0.804 241 L CB 1.123 43.220 42.059 0.063 0.000 1.174 241 L HN 0.630 nan 8.230 nan 0.000 0.438 242 L N 4.301 125.532 121.223 0.014 0.000 2.280 242 L HA 0.582 4.929 4.340 0.011 0.000 0.287 242 L C -0.786 176.074 176.870 -0.017 0.000 1.023 242 L CA -0.160 54.692 54.840 0.020 0.000 0.819 242 L CB 1.404 43.437 42.059 -0.044 0.000 1.212 242 L HN 0.276 nan 8.230 nan 0.000 0.420 243 V N 5.862 125.826 119.914 0.085 0.000 2.448 243 V HA 0.450 4.576 4.120 0.011 0.000 0.295 243 V C -0.607 175.674 176.094 0.310 0.000 1.025 243 V CA -0.505 61.847 62.300 0.087 0.000 0.859 243 V CB 1.359 33.193 31.823 0.017 0.000 0.988 243 V HN 0.447 nan 8.190 nan 0.000 0.431 244 F N 2.807 122.749 119.950 -0.015 0.000 2.404 244 F HA 0.390 4.923 4.527 0.010 0.000 0.354 244 F C 0.476 176.276 175.800 -0.000 0.000 1.122 244 F CA -1.597 56.407 58.000 0.007 0.000 1.080 244 F CB 1.302 40.303 39.000 0.002 0.000 1.131 244 F HN 0.500 nan 8.300 nan 0.000 0.471 245 D N 3.892 124.381 120.400 0.148 0.000 2.422 245 D HA 0.066 4.713 4.640 0.011 0.000 0.227 245 D C 0.162 176.538 176.300 0.126 0.000 1.190 245 D CA 0.166 54.230 54.000 0.108 0.000 0.905 245 D CB 0.327 41.205 40.800 0.131 0.000 1.034 245 D HN 0.576 nan 8.370 nan 0.000 0.507 246 E N 2.818 123.091 120.200 0.123 0.000 2.411 246 E HA 0.051 4.408 4.350 0.011 0.000 0.204 246 E C 1.518 178.189 176.600 0.119 0.000 1.059 246 E CA -0.167 56.293 56.400 0.100 0.000 1.112 246 E CB 1.001 30.743 29.700 0.070 0.000 1.168 246 E HN 0.322 nan 8.360 nan 0.000 0.445 247 V N 0.869 120.864 119.914 0.135 0.000 2.392 247 V HA -0.267 3.860 4.120 0.011 0.000 0.249 247 V C 2.156 178.338 176.094 0.147 0.000 1.059 247 V CA 1.843 64.229 62.300 0.143 0.000 1.051 247 V CB -0.244 31.663 31.823 0.140 0.000 0.658 247 V HN 0.399 nan 8.190 nan 0.000 0.455 248 M N -0.245 119.450 119.600 0.159 0.000 2.552 248 M HA -0.056 4.430 4.480 0.011 0.000 0.264 248 M C 2.165 178.573 176.300 0.179 0.000 1.159 248 M CA 1.566 56.971 55.300 0.175 0.000 1.176 248 M CB 0.175 32.928 32.600 0.255 0.000 1.327 248 M HN 0.502 nan 8.290 nan 0.000 0.481 249 T N -1.821 112.827 114.554 0.155 0.000 3.054 249 T HA 0.189 4.545 4.350 0.011 0.000 0.259 249 T C 1.177 175.925 174.700 0.080 0.000 1.092 249 T CA 0.356 62.533 62.100 0.128 0.000 1.121 249 T CB -1.020 67.886 68.868 0.063 0.000 0.912 249 T HN 0.403 nan 8.240 nan 0.000 0.489 250 G N 0.571 109.412 108.800 0.068 0.000 2.265 250 G HA2 0.324 4.290 3.960 0.011 0.000 0.240 250 G HA3 0.324 4.290 3.960 0.011 0.000 0.240 250 G C -0.030 174.945 174.900 0.124 0.000 1.270 250 G CA -0.453 44.637 45.100 -0.017 0.000 0.901 250 G HN 0.400 nan 8.290 nan 0.000 0.507 251 F N -0.694 119.274 119.950 0.030 0.000 2.935 251 F HA -0.277 4.256 4.527 0.010 0.000 0.317 251 F C 1.950 177.922 175.800 0.286 0.000 0.699 251 F CA 1.621 59.687 58.000 0.110 0.000 1.127 251 F CB -0.989 38.046 39.000 0.058 0.000 1.491 251 F HN 0.600 nan 8.300 nan 0.000 0.337 252 R N 0.290 120.987 120.500 0.329 0.000 2.107 252 R HA 0.204 4.551 4.340 0.011 0.000 0.195 252 R C 2.072 178.593 176.300 0.369 0.000 1.214 252 R CA 0.458 56.771 56.100 0.356 0.000 1.129 252 R CB 0.008 30.459 30.300 0.251 0.000 1.045 252 R HN 0.166 nan 8.270 nan 0.000 0.489 253 I N 1.517 122.205 120.570 0.196 0.000 2.264 253 I HA -0.040 4.136 4.170 0.011 0.000 0.248 253 I C 0.916 177.042 176.117 0.014 0.000 1.111 253 I CA 1.325 62.690 61.300 0.108 0.000 1.382 253 I CB -0.864 37.121 38.000 -0.024 0.000 1.060 253 I HN 0.355 nan 8.210 nan 0.000 0.418 254 A N -2.227 120.510 122.820 -0.137 0.000 2.566 254 A HA 0.309 4.635 4.320 0.011 0.000 0.290 254 A C 0.107 177.374 177.584 -0.529 0.000 1.071 254 A CA -0.564 51.138 52.037 -0.559 0.000 0.658 254 A CB -0.127 18.668 19.000 -0.342 0.000 1.285 254 A HN 0.043 nan 8.150 nan 0.000 0.427 255 Y N 0.863 120.674 120.300 -0.815 0.000 2.165 255 Y HA 0.012 4.568 4.550 0.011 0.000 0.286 255 Y C 2.054 177.736 175.900 -0.364 0.000 1.155 255 Y CA 3.076 61.022 58.100 -0.258 0.000 1.164 255 Y CB -0.052 38.366 38.460 -0.070 0.000 0.978 255 Y HN 0.727 nan 8.280 nan 0.000 0.513 256 G N -0.803 107.825 108.800 -0.287 0.000 3.141 256 G HA2 0.390 4.356 3.960 0.011 0.000 0.218 256 G HA3 0.390 4.356 3.960 0.011 0.000 0.218 256 G C 0.724 175.422 174.900 -0.337 0.000 1.170 256 G CA 0.360 45.262 45.100 -0.331 0.000 0.769 256 G HN 0.823 nan 8.290 nan 0.000 0.546 257 G N -0.685 107.901 108.800 -0.357 0.000 2.698 257 G HA2 -0.232 3.735 3.960 0.011 0.000 0.233 257 G HA3 -0.232 3.735 3.960 0.011 0.000 0.233 257 G C 1.012 175.789 174.900 -0.205 0.000 1.352 257 G CA -0.134 44.814 45.100 -0.254 0.000 0.879 257 G HN 0.616 nan 8.290 nan 0.000 0.567 258 V N 1.453 121.255 119.914 -0.187 0.000 2.255 258 V HA -0.284 3.842 4.120 0.011 0.000 0.247 258 V C 3.130 179.149 176.094 -0.124 0.000 1.051 258 V CA 3.340 65.456 62.300 -0.306 0.000 1.018 258 V CB -1.105 30.545 31.823 -0.289 0.000 0.641 258 V HN 0.931 nan 8.190 nan 0.000 0.445 259 Q N 0.982 120.844 119.800 0.104 0.000 2.133 259 Q HA -0.345 4.001 4.340 0.011 0.000 0.208 259 Q C 2.169 178.205 176.000 0.060 0.000 0.991 259 Q CA 2.514 58.432 55.803 0.192 0.000 0.867 259 Q CB -0.619 28.195 28.738 0.127 0.000 0.911 259 Q HN 0.820 nan 8.270 nan 0.000 0.417 260 E N 1.225 121.412 120.200 -0.023 0.000 2.028 260 E HA -0.222 4.134 4.350 0.011 0.000 0.190 260 E C 2.052 178.651 176.600 -0.003 0.000 0.984 260 E CA 1.181 57.565 56.400 -0.027 0.000 0.800 260 E CB 0.005 29.662 29.700 -0.072 0.000 0.758 260 E HN 0.201 nan 8.360 nan 0.000 0.448 261 K N 0.516 120.875 120.400 -0.068 0.000 2.034 261 K HA -0.157 4.169 4.320 0.011 0.000 0.214 261 K C 1.586 178.313 176.600 0.210 0.000 1.051 261 K CA 2.016 58.276 56.287 -0.045 0.000 0.931 261 K CB -0.524 31.803 32.500 -0.288 0.000 0.715 261 K HN 0.296 nan 8.250 nan 0.000 0.446 262 F N -0.448 119.533 119.950 0.052 0.000 2.732 262 F HA 0.205 4.739 4.527 0.011 0.000 0.303 262 F C 1.066 176.900 175.800 0.057 0.000 1.110 262 F CA -0.261 57.775 58.000 0.058 0.000 1.355 262 F CB 0.304 39.346 39.000 0.070 0.000 1.081 262 F HN 0.341 nan 8.300 nan 0.000 0.565 263 G N 1.871 110.800 108.800 0.214 0.000 2.323 263 G HA2 -0.272 3.695 3.960 0.011 0.000 0.292 263 G HA3 -0.272 3.695 3.960 0.011 0.000 0.292 263 G C -0.511 174.456 174.900 0.112 0.000 1.040 263 G CA 0.011 45.187 45.100 0.127 0.000 0.942 263 G HN 0.195 nan 8.290 nan 0.000 0.506 264 V N 0.280 120.281 119.914 0.144 0.000 2.525 264 V HA 0.574 4.701 4.120 0.011 0.000 0.299 264 V C 0.258 176.346 176.094 -0.010 0.000 1.034 264 V CA -0.415 61.950 62.300 0.108 0.000 0.863 264 V CB 2.123 34.086 31.823 0.234 0.000 0.999 264 V HN 0.332 nan 8.190 nan 0.000 0.423 265 T N 7.872 122.357 114.554 -0.116 0.000 2.753 265 T HA 0.425 4.782 4.350 0.011 0.000 0.297 265 T C -2.245 172.236 174.700 -0.366 0.000 0.981 265 T CA -0.906 61.059 62.100 -0.225 0.000 0.956 265 T CB 1.573 70.362 68.868 -0.133 0.000 0.936 265 T HN 0.514 nan 8.240 nan 0.000 0.463 266 P HA 0.363 nan 4.420 nan 0.000 0.282 266 P C -0.054 177.056 177.300 -0.317 0.000 1.287 266 P CA -0.407 62.324 63.100 -0.615 0.000 0.792 266 P CB 1.343 32.419 31.700 -1.040 0.000 1.163 267 D N -1.219 119.046 120.400 -0.226 0.000 2.301 267 D HA 0.144 4.790 4.640 0.011 0.000 0.206 267 D C 0.282 176.493 176.300 -0.148 0.000 0.979 267 D CA 1.047 54.950 54.000 -0.161 0.000 0.874 267 D CB 0.270 40.996 40.800 -0.123 0.000 0.968 267 D HN 0.075 nan 8.370 nan 0.000 0.510 268 L N -0.239 120.905 121.223 -0.132 0.000 2.465 268 L HA 0.374 4.720 4.340 0.011 0.000 0.257 268 L C -0.524 176.318 176.870 -0.047 0.000 0.988 268 L CA -0.558 54.236 54.840 -0.077 0.000 0.827 268 L CB 2.250 44.279 42.059 -0.051 0.000 1.397 268 L HN -0.144 nan 8.230 nan 0.000 0.410 269 T N -1.154 113.399 114.554 -0.003 0.000 2.923 269 T HA 0.756 5.112 4.350 0.011 0.000 0.311 269 T C -0.620 174.123 174.700 0.073 0.000 1.183 269 T CA -0.110 62.020 62.100 0.050 0.000 1.020 269 T CB 1.592 70.492 68.868 0.053 0.000 1.165 269 T HN 0.759 nan 8.240 nan 0.000 0.482 270 T N 2.168 116.775 114.554 0.089 0.000 2.929 270 T HA 0.810 5.166 4.350 0.011 0.000 0.284 270 T C -0.179 174.590 174.700 0.115 0.000 1.014 270 T CA -0.832 61.332 62.100 0.106 0.000 1.051 270 T CB 0.939 69.854 68.868 0.078 0.000 1.028 270 T HN 0.691 nan 8.240 nan 0.000 0.485 271 L N 0.494 121.798 121.223 0.135 0.000 2.303 271 L HA 0.911 5.257 4.340 0.011 0.000 0.256 271 L C 0.528 177.496 176.870 0.164 0.000 1.034 271 L CA -0.994 53.945 54.840 0.164 0.000 0.832 271 L CB 2.304 44.487 42.059 0.208 0.000 1.403 271 L HN 1.105 nan 8.230 nan 0.000 0.419 272 G N -0.961 107.941 108.800 0.170 0.000 2.341 272 G HA2 0.315 4.282 3.960 0.011 0.000 0.299 272 G HA3 0.315 4.282 3.960 0.011 0.000 0.299 272 G C -0.867 174.106 174.900 0.121 0.000 1.274 272 G CA -0.043 45.141 45.100 0.140 0.000 0.853 272 G HN 0.545 nan 8.290 nan 0.000 0.493 273 K N -1.188 119.270 120.400 0.097 0.000 7.614 273 K HA -0.346 3.980 4.320 0.011 0.000 0.367 273 K C 2.059 178.687 176.600 0.047 0.000 0.578 273 K CA 2.236 58.569 56.287 0.075 0.000 1.269 273 K CB -1.393 31.149 32.500 0.071 0.000 0.795 273 K HN 0.369 nan 8.250 nan 0.000 0.991 274 I N 1.764 122.364 120.570 0.050 0.000 2.248 274 I HA -0.260 3.917 4.170 0.011 0.000 0.248 274 I C 2.403 178.478 176.117 -0.070 0.000 1.107 274 I CA 2.063 63.370 61.300 0.012 0.000 1.373 274 I CB -0.531 37.516 38.000 0.078 0.000 1.055 274 I HN 0.410 nan 8.210 nan 0.000 0.418 275 I N -1.896 118.631 120.570 -0.071 0.000 3.334 275 I HA 0.046 4.223 4.170 0.011 0.000 0.282 275 I C 1.759 177.819 176.117 -0.094 0.000 1.313 275 I CA 1.074 62.287 61.300 -0.146 0.000 1.396 275 I CB -0.634 37.332 38.000 -0.057 0.000 1.054 275 I HN 0.074 nan 8.210 nan 0.000 0.495 276 G N 0.432 109.202 108.800 -0.051 0.000 3.062 276 G HA2 0.298 4.264 3.960 0.011 0.000 0.228 276 G HA3 0.298 4.264 3.960 0.011 0.000 0.228 276 G C 1.258 176.133 174.900 -0.042 0.000 1.094 276 G CA 0.183 45.254 45.100 -0.049 0.000 0.782 276 G HN 0.610 nan 8.290 nan 0.000 0.541 277 G N -0.117 108.659 108.800 -0.040 0.000 2.361 277 G HA2 0.174 4.140 3.960 0.011 0.000 0.294 277 G HA3 0.174 4.140 3.960 0.011 0.000 0.294 277 G C 1.274 176.181 174.900 0.010 0.000 1.004 277 G CA 1.412 46.498 45.100 -0.024 0.000 0.870 277 G HN 1.817 nan 8.290 nan 0.000 0.510 278 G N -2.598 106.218 108.800 0.028 0.000 2.339 278 G HA2 -0.038 3.929 3.960 0.011 0.000 0.209 278 G HA3 -0.038 3.929 3.960 0.011 0.000 0.209 278 G C 0.265 175.194 174.900 0.048 0.000 1.015 278 G CA 0.241 45.375 45.100 0.056 0.000 0.635 278 G HN 1.087 nan 8.290 nan 0.000 0.499 279 L N 2.207 123.442 121.223 0.021 0.000 2.399 279 L HA 0.598 4.944 4.340 0.011 0.000 0.265 279 L C -1.988 174.893 176.870 0.018 0.000 1.089 279 L CA -1.978 52.869 54.840 0.012 0.000 0.802 279 L CB 0.421 42.470 42.059 -0.017 0.000 1.180 279 L HN -0.116 nan 8.230 nan 0.000 0.454 280 P HA 0.170 nan 4.420 nan 0.000 0.261 280 P C -1.126 176.189 177.300 0.024 0.000 1.203 280 P CA 0.297 63.418 63.100 0.034 0.000 0.767 280 P CB 0.443 32.163 31.700 0.033 0.000 0.785 281 V N 2.564 122.505 119.914 0.044 0.000 3.216 281 V HA 0.923 5.049 4.120 0.011 0.000 0.302 281 V C 0.189 176.342 176.094 0.099 0.000 1.286 281 V CA -0.584 61.747 62.300 0.053 0.000 1.048 281 V CB 2.373 34.205 31.823 0.016 0.000 1.081 281 V HN 0.692 nan 8.190 nan 0.000 0.442 282 G N -0.121 108.768 108.800 0.149 0.000 2.523 282 G HA2 0.951 4.917 3.960 0.011 0.000 0.291 282 G HA3 0.951 4.917 3.960 0.011 0.000 0.291 282 G C -1.493 173.546 174.900 0.231 0.000 1.450 282 G CA 0.135 45.336 45.100 0.169 0.000 0.790 282 G HN 1.739 nan 8.290 nan 0.000 0.496 283 A N -0.693 122.243 122.820 0.193 0.000 2.599 283 A HA 0.851 5.177 4.320 0.011 0.000 0.294 283 A C -1.662 176.000 177.584 0.131 0.000 1.055 283 A CA -0.493 51.604 52.037 0.100 0.000 0.683 283 A CB 1.102 20.123 19.000 0.035 0.000 1.278 283 A HN 2.309 nan 8.150 nan 0.000 0.412 284 Y N -0.732 119.519 120.300 -0.083 0.000 2.479 284 Y HA 0.874 5.429 4.550 0.009 0.000 0.338 284 Y C -0.009 175.820 175.900 -0.118 0.000 1.055 284 Y CA -0.386 57.668 58.100 -0.077 0.000 1.023 284 Y CB 1.240 39.663 38.460 -0.063 0.000 1.287 284 Y HN 1.683 nan 8.280 nan 0.000 0.447 285 G N 0.106 108.888 108.800 -0.030 0.000 2.548 285 G HA2 0.714 4.680 3.960 0.011 0.000 0.301 285 G HA3 0.714 4.680 3.960 0.011 0.000 0.301 285 G C -0.765 174.096 174.900 -0.065 0.000 1.349 285 G CA -0.310 44.716 45.100 -0.123 0.000 0.792 285 G HN 1.689 nan 8.290 nan 0.000 0.481 286 G N -0.944 107.798 108.800 -0.096 0.000 2.513 286 G HA2 0.379 4.345 3.960 0.011 0.000 0.182 286 G HA3 0.379 4.345 3.960 0.011 0.000 0.182 286 G C -1.157 173.677 174.900 -0.111 0.000 1.190 286 G CA -0.666 44.374 45.100 -0.100 0.000 0.987 286 G HN 0.666 nan 8.290 nan 0.000 0.479 287 K N 1.006 121.329 120.400 -0.128 0.000 2.484 287 K HA 0.230 4.557 4.320 0.011 0.000 0.280 287 K C 1.571 178.097 176.600 -0.123 0.000 1.013 287 K CA 0.071 56.282 56.287 -0.126 0.000 1.029 287 K CB 0.960 33.370 32.500 -0.149 0.000 0.902 287 K HN 0.507 nan 8.250 nan 0.000 0.481 288 R N 2.422 122.868 120.500 -0.090 0.000 2.112 288 R HA -0.227 4.120 4.340 0.011 0.000 0.242 288 R C 1.849 178.107 176.300 -0.069 0.000 1.137 288 R CA 2.163 58.219 56.100 -0.072 0.000 0.944 288 R CB -0.035 30.236 30.300 -0.049 0.000 0.857 288 R HN 0.792 nan 8.270 nan 0.000 0.435 289 E N 0.504 120.666 120.200 -0.063 0.000 2.267 289 E HA -0.206 4.150 4.350 0.011 0.000 0.197 289 E C 1.864 178.414 176.600 -0.083 0.000 0.998 289 E CA 1.333 57.716 56.400 -0.029 0.000 0.830 289 E CB -0.327 29.386 29.700 0.022 0.000 0.751 289 E HN 0.506 nan 8.360 nan 0.000 0.491 290 I N 0.326 120.745 120.570 -0.252 0.000 2.339 290 I HA -0.144 4.032 4.170 0.011 0.000 0.245 290 I C 2.530 178.558 176.117 -0.148 0.000 1.096 290 I CA 0.576 61.626 61.300 -0.416 0.000 1.408 290 I CB -0.268 37.368 38.000 -0.606 0.000 1.092 290 I HN -0.021 nan 8.210 nan 0.000 0.423 291 M N 0.405 119.939 119.600 -0.110 0.000 2.267 291 M HA -0.183 4.303 4.480 0.011 0.000 0.263 291 M C 2.098 178.383 176.300 -0.025 0.000 1.063 291 M CA 1.407 56.674 55.300 -0.055 0.000 1.090 291 M CB -1.077 31.469 32.600 -0.090 0.000 1.392 291 M HN 0.276 nan 8.290 nan 0.000 0.422 292 Q N -0.117 119.672 119.800 -0.019 0.000 2.364 292 Q HA -0.057 4.290 4.340 0.011 0.000 0.209 292 Q C 1.877 177.898 176.000 0.034 0.000 0.977 292 Q CA 0.977 56.784 55.803 0.007 0.000 0.885 292 Q CB -0.564 28.184 28.738 0.015 0.000 0.941 292 Q HN 0.408 nan 8.270 nan 0.000 0.464 293 L N -0.558 120.697 121.223 0.053 0.000 2.554 293 L HA 0.003 4.349 4.340 0.011 0.000 0.226 293 L C 0.423 177.334 176.870 0.069 0.000 1.137 293 L CA 0.381 55.267 54.840 0.077 0.000 0.863 293 L CB 0.088 42.216 42.059 0.116 0.000 0.985 293 L HN -0.153 nan 8.230 nan 0.000 0.451 294 V N 0.591 120.540 119.914 0.057 0.000 2.530 294 V HA 0.437 4.563 4.120 0.011 0.000 0.282 294 V C 0.860 176.977 176.094 0.039 0.000 1.048 294 V CA -0.950 61.386 62.300 0.061 0.000 0.997 294 V CB 0.740 32.603 31.823 0.067 0.000 0.987 294 V HN 0.235 nan 8.190 nan 0.000 0.477 295 A N 7.844 130.691 122.820 0.045 0.000 2.483 295 A HA 0.396 4.722 4.320 0.011 0.000 0.238 295 A C -0.797 176.797 177.584 0.016 0.000 1.070 295 A CA -0.767 51.301 52.037 0.052 0.000 0.770 295 A CB -0.081 18.983 19.000 0.106 0.000 1.008 295 A HN 0.784 nan 8.150 nan 0.000 0.497 296 P HA 0.142 nan 4.420 nan 0.000 0.255 296 P C 0.856 178.181 177.300 0.041 0.000 1.301 296 P CA 0.858 63.990 63.100 0.055 0.000 0.817 296 P CB 0.360 32.093 31.700 0.054 0.000 1.259 297 A N 0.232 123.069 122.820 0.028 0.000 1.874 297 A HA 0.326 4.652 4.320 0.011 0.000 0.214 297 A C 1.451 179.056 177.584 0.035 0.000 1.189 297 A CA 1.372 53.423 52.037 0.023 0.000 0.615 297 A CB -1.005 18.000 19.000 0.009 0.000 0.830 297 A HN 0.360 nan 8.150 nan 0.000 0.443 298 G N -2.287 106.539 108.800 0.044 0.000 3.016 298 G HA2 0.490 4.456 3.960 0.011 0.000 0.270 298 G HA3 0.490 4.456 3.960 0.011 0.000 0.270 298 G C -1.988 172.954 174.900 0.070 0.000 1.352 298 G CA -0.297 44.836 45.100 0.055 0.000 1.060 298 G HN 0.011 nan 8.290 nan 0.000 0.538 299 P HA 0.023 nan 4.420 nan 0.000 0.231 299 P C 0.885 178.248 177.300 0.106 0.000 1.168 299 P CA 0.372 63.520 63.100 0.080 0.000 0.779 299 P CB 0.355 32.090 31.700 0.058 0.000 0.844 300 M N 0.880 120.538 119.600 0.097 0.000 2.350 300 M HA 0.046 4.533 4.480 0.011 0.000 0.338 300 M C -0.844 175.532 176.300 0.126 0.000 1.559 300 M CA -0.415 54.945 55.300 0.100 0.000 1.217 300 M CB -0.305 32.339 32.600 0.072 0.000 1.808 300 M HN -0.145 nan 8.290 nan 0.000 0.458 301 Y N 5.529 125.845 120.300 0.027 0.000 2.436 301 Y HA 0.194 4.748 4.550 0.007 0.000 0.343 301 Y C -0.336 175.584 175.900 0.032 0.000 1.008 301 Y CA 0.413 58.531 58.100 0.030 0.000 1.241 301 Y CB 0.338 38.810 38.460 0.021 0.000 1.153 301 Y HN 0.562 nan 8.280 nan 0.000 0.521 302 Q N 5.626 125.117 119.800 -0.514 0.000 2.263 302 Q HA 0.684 5.030 4.340 0.011 0.000 0.266 302 Q C -2.101 173.604 176.000 -0.491 0.000 1.002 302 Q CA -0.615 54.975 55.803 -0.355 0.000 0.790 302 Q CB 1.763 30.453 28.738 -0.080 0.000 1.272 302 Q HN 0.845 nan 8.270 nan 0.000 0.435 303 A N 1.674 124.244 122.820 -0.417 0.000 2.384 303 A HA 0.989 5.315 4.320 0.011 0.000 0.312 303 A C -0.502 177.039 177.584 -0.072 0.000 1.113 303 A CA -0.184 51.698 52.037 -0.258 0.000 0.779 303 A CB 1.966 20.834 19.000 -0.219 0.000 1.307 303 A HN 0.715 nan 8.150 nan 0.000 0.436 304 G N -0.111 108.675 108.800 -0.022 0.000 2.618 304 G HA2 0.424 4.390 3.960 0.011 0.000 0.289 304 G HA3 0.424 4.390 3.960 0.011 0.000 0.289 304 G C 0.244 175.161 174.900 0.028 0.000 1.493 304 G CA 0.577 45.688 45.100 0.017 0.000 1.133 304 G HN 0.638 nan 8.290 nan 0.000 0.578 305 T N 1.826 116.400 114.554 0.034 0.000 2.699 305 T HA -0.117 4.240 4.350 0.011 0.000 0.268 305 T C 1.951 176.672 174.700 0.034 0.000 1.036 305 T CA 1.240 63.364 62.100 0.039 0.000 1.147 305 T CB -0.168 68.725 68.868 0.042 0.000 0.862 305 T HN 0.340 nan 8.240 nan 0.000 0.446 306 L N 1.049 122.288 121.223 0.026 0.000 2.741 306 L HA 0.288 4.634 4.340 0.011 0.000 0.237 306 L C 0.605 177.479 176.870 0.006 0.000 1.178 306 L CA -0.411 54.435 54.840 0.010 0.000 0.973 306 L CB 0.212 42.273 42.059 0.002 0.000 1.255 306 L HN 0.031 nan 8.230 nan 0.000 0.498 307 S N 0.327 116.043 115.700 0.028 0.000 2.584 307 S HA 0.348 4.824 4.470 0.011 0.000 0.270 307 S C 1.290 175.908 174.600 0.031 0.000 1.346 307 S CA 0.384 58.610 58.200 0.044 0.000 1.018 307 S CB 1.085 64.329 63.200 0.074 0.000 0.899 307 S HN 0.593 nan 8.310 nan 0.000 0.542 308 G N 2.047 110.856 108.800 0.015 0.000 2.198 308 G HA2 -0.286 3.680 3.960 0.011 0.000 0.260 308 G HA3 -0.286 3.680 3.960 0.011 0.000 0.260 308 G C 0.091 174.924 174.900 -0.111 0.000 1.025 308 G CA 0.111 45.174 45.100 -0.062 0.000 0.769 308 G HN 0.824 nan 8.290 nan 0.000 0.507 309 N N 0.822 119.449 118.700 -0.122 0.000 2.294 309 N HA 0.011 4.757 4.740 0.011 0.000 0.263 309 N C -0.006 175.375 175.510 -0.215 0.000 1.281 309 N CA -0.098 52.853 53.050 -0.165 0.000 0.846 309 N CB 1.078 39.485 38.487 -0.133 0.000 1.061 309 N HN 0.192 nan 8.380 nan 0.000 0.478 310 P HA -0.150 nan 4.420 nan 0.000 0.216 310 P C 1.637 178.820 177.300 -0.195 0.000 1.150 310 P CA 1.164 64.101 63.100 -0.272 0.000 0.837 310 P CB 0.286 31.664 31.700 -0.537 0.000 0.786 311 L N -0.639 120.466 121.223 -0.196 0.000 2.072 311 L HA -0.076 4.270 4.340 0.011 0.000 0.205 311 L C 2.831 179.631 176.870 -0.115 0.000 1.079 311 L CA 1.507 56.269 54.840 -0.129 0.000 0.752 311 L CB -1.267 40.727 42.059 -0.109 0.000 0.906 311 L HN -0.055 nan 8.230 nan 0.000 0.436 312 A N -0.108 122.633 122.820 -0.131 0.000 1.933 312 A HA -0.198 4.128 4.320 0.011 0.000 0.218 312 A C 2.330 179.809 177.584 -0.175 0.000 1.175 312 A CA 1.445 53.404 52.037 -0.130 0.000 0.628 312 A CB -0.314 18.610 19.000 -0.128 0.000 0.814 312 A HN 0.259 nan 8.150 nan 0.000 0.444 313 M N -0.464 119.005 119.600 -0.218 0.000 2.099 313 M HA -0.094 4.392 4.480 0.011 0.000 0.262 313 M C 2.226 178.429 176.300 -0.162 0.000 1.067 313 M CA 2.031 57.177 55.300 -0.257 0.000 1.124 313 M CB -2.056 30.390 32.600 -0.255 0.000 1.353 313 M HN 0.426 nan 8.290 nan 0.000 0.410 314 T N 1.563 116.047 114.554 -0.117 0.000 2.652 314 T HA -0.116 4.240 4.350 0.011 0.000 0.267 314 T C 1.945 176.599 174.700 -0.076 0.000 1.039 314 T CA 1.955 64.009 62.100 -0.077 0.000 1.153 314 T CB -0.445 68.388 68.868 -0.057 0.000 0.863 314 T HN 0.496 nan 8.240 nan 0.000 0.428 315 A N 1.295 124.069 122.820 -0.077 0.000 1.933 315 A HA 0.114 4.440 4.320 0.011 0.000 0.218 315 A C 2.631 180.162 177.584 -0.087 0.000 1.175 315 A CA 1.888 53.885 52.037 -0.066 0.000 0.628 315 A CB -1.343 17.627 19.000 -0.050 0.000 0.814 315 A HN 0.526 nan 8.150 nan 0.000 0.444 316 G N -0.038 108.695 108.800 -0.113 0.000 2.402 316 G HA2 -0.158 3.809 3.960 0.011 0.000 0.216 316 G HA3 -0.158 3.809 3.960 0.011 0.000 0.216 316 G C 1.529 176.346 174.900 -0.138 0.000 1.162 316 G CA 1.070 46.086 45.100 -0.140 0.000 0.777 316 G HN 0.474 nan 8.290 nan 0.000 0.539 317 I N 0.388 120.892 120.570 -0.111 0.000 2.142 317 I HA -0.148 4.029 4.170 0.011 0.000 0.240 317 I C 2.684 178.763 176.117 -0.063 0.000 1.078 317 I CA 1.553 62.808 61.300 -0.075 0.000 1.343 317 I CB -0.138 37.830 38.000 -0.054 0.000 1.046 317 I HN 0.109 nan 8.210 nan 0.000 0.405 318 K N 0.938 121.297 120.400 -0.069 0.000 2.063 318 K HA -0.159 4.168 4.320 0.011 0.000 0.208 318 K C 1.981 178.519 176.600 -0.103 0.000 1.048 318 K CA 2.027 58.269 56.287 -0.075 0.000 0.928 318 K CB -0.535 31.922 32.500 -0.072 0.000 0.713 318 K HN 0.192 nan 8.250 nan 0.000 0.442 319 T N 1.025 115.514 114.554 -0.109 0.000 2.708 319 T HA -0.111 4.245 4.350 0.011 0.000 0.266 319 T C 1.547 176.202 174.700 -0.075 0.000 1.037 319 T CA 1.433 63.463 62.100 -0.116 0.000 1.146 319 T CB -0.218 68.587 68.868 -0.106 0.000 0.865 319 T HN 0.037 nan 8.240 nan 0.000 0.435 320 L N 1.110 122.289 121.223 -0.073 0.000 2.083 320 L HA -0.025 4.321 4.340 0.011 0.000 0.209 320 L C 2.480 179.421 176.870 0.118 0.000 1.083 320 L CA 1.587 56.451 54.840 0.040 0.000 0.752 320 L CB -0.722 41.320 42.059 -0.029 0.000 0.899 320 L HN 0.330 nan 8.230 nan 0.000 0.433 321 E N -0.622 119.597 120.200 0.031 0.000 2.077 321 E HA -0.228 4.129 4.350 0.011 0.000 0.193 321 E C 2.321 178.911 176.600 -0.016 0.000 0.989 321 E CA 1.066 57.473 56.400 0.013 0.000 0.800 321 E CB -0.260 29.433 29.700 -0.012 0.000 0.746 321 E HN 0.433 nan 8.360 nan 0.000 0.452 322 L N 0.659 121.849 121.223 -0.056 0.000 2.046 322 L HA -0.196 4.150 4.340 0.011 0.000 0.208 322 L C 2.420 179.264 176.870 -0.044 0.000 1.077 322 L CA 0.900 55.685 54.840 -0.091 0.000 0.747 322 L CB -0.306 41.627 42.059 -0.211 0.000 0.896 322 L HN 0.175 nan 8.230 nan 0.000 0.432 323 L N -0.776 120.456 121.223 0.015 0.000 2.362 323 L HA -0.165 4.181 4.340 0.011 0.000 0.219 323 L C 2.448 179.358 176.870 0.067 0.000 1.134 323 L CA 0.716 55.599 54.840 0.071 0.000 0.807 323 L CB -0.338 41.893 42.059 0.286 0.000 0.927 323 L HN 0.182 nan 8.230 nan 0.000 0.447 324 R N -0.853 119.640 120.500 -0.011 0.000 2.275 324 R HA 0.001 4.348 4.340 0.011 0.000 0.199 324 R C 0.668 176.931 176.300 -0.061 0.000 0.989 324 R CA 0.057 56.083 56.100 -0.123 0.000 1.016 324 R CB 0.253 30.471 30.300 -0.138 0.000 0.918 324 R HN 0.254 nan 8.270 nan 0.000 0.473 325 Q N 0.736 120.516 119.800 -0.033 0.000 2.474 325 Q HA 0.107 4.453 4.340 0.011 0.000 0.256 325 Q C -2.183 173.813 176.000 -0.007 0.000 1.048 325 Q CA -1.669 54.121 55.803 -0.023 0.000 0.922 325 Q CB -0.281 28.442 28.738 -0.025 0.000 1.288 325 Q HN -0.017 nan 8.270 nan 0.000 0.484 326 P HA 0.039 nan 4.420 nan 0.000 0.268 326 P C 0.459 177.776 177.300 0.029 0.000 1.205 326 P CA 0.856 63.967 63.100 0.019 0.000 0.771 326 P CB 0.326 32.034 31.700 0.013 0.000 0.858 327 G N 1.744 110.580 108.800 0.061 0.000 2.186 327 G HA2 -0.337 3.629 3.960 0.011 0.000 0.266 327 G HA3 -0.337 3.629 3.960 0.011 0.000 0.266 327 G C 1.187 176.146 174.900 0.099 0.000 0.982 327 G CA 0.959 46.111 45.100 0.087 0.000 0.670 327 G HN 0.493 nan 8.290 nan 0.000 0.533 328 T N -0.246 114.338 114.554 0.051 0.000 2.555 328 T HA -0.184 4.172 4.350 0.011 0.000 0.264 328 T C 1.921 176.587 174.700 -0.057 0.000 1.083 328 T CA 2.090 64.162 62.100 -0.048 0.000 1.179 328 T CB -0.328 68.428 68.868 -0.187 0.000 0.863 328 T HN 0.473 nan 8.240 nan 0.000 0.412 329 Y N 1.470 121.847 120.300 0.128 0.000 2.352 329 Y HA -0.046 4.510 4.550 0.010 0.000 0.292 329 Y C 2.528 178.494 175.900 0.111 0.000 1.136 329 Y CA 0.787 58.962 58.100 0.125 0.000 1.227 329 Y CB -0.356 38.173 38.460 0.115 0.000 0.991 329 Y HN 0.291 nan 8.280 nan 0.000 0.545 330 E N -0.969 119.364 120.200 0.221 0.000 2.072 330 E HA -0.220 4.137 4.350 0.011 0.000 0.191 330 E C 1.780 178.454 176.600 0.122 0.000 0.985 330 E CA 1.272 57.765 56.400 0.155 0.000 0.801 330 E CB -0.544 29.237 29.700 0.135 0.000 0.750 330 E HN 0.563 nan 8.360 nan 0.000 0.452 331 Y N 0.855 121.177 120.300 0.037 0.000 2.200 331 Y HA -0.155 4.401 4.550 0.010 0.000 0.290 331 Y C 1.760 177.668 175.900 0.013 0.000 1.137 331 Y CA 1.355 59.465 58.100 0.017 0.000 1.163 331 Y CB -0.117 38.343 38.460 0.000 0.000 0.988 331 Y HN -0.021 nan 8.280 nan 0.000 0.518 332 L N -0.180 121.074 121.223 0.050 0.000 2.017 332 L HA -0.242 4.104 4.340 0.011 0.000 0.208 332 L C 2.247 179.079 176.870 -0.063 0.000 1.073 332 L CA 1.930 56.764 54.840 -0.011 0.000 0.745 332 L CB -0.683 41.416 42.059 0.067 0.000 0.894 332 L HN 0.213 nan 8.230 nan 0.000 0.432 333 D N -0.529 119.875 120.400 0.006 0.000 2.097 333 D HA -0.258 4.388 4.640 0.011 0.000 0.195 333 D C 2.186 178.439 176.300 -0.078 0.000 0.989 333 D CA 1.302 55.303 54.000 0.002 0.000 0.827 333 D CB 0.020 40.856 40.800 0.061 0.000 0.966 333 D HN 0.242 nan 8.370 nan 0.000 0.456 334 Q N 0.160 119.889 119.800 -0.119 0.000 1.985 334 Q HA -0.208 4.138 4.340 0.011 0.000 0.207 334 Q C 2.516 178.379 176.000 -0.228 0.000 0.996 334 Q CA 2.477 58.182 55.803 -0.163 0.000 0.851 334 Q CB -0.416 28.206 28.738 -0.192 0.000 0.921 334 Q HN 0.611 nan 8.270 nan 0.000 0.418 335 I N -1.919 118.430 120.570 -0.368 0.000 2.546 335 I HA -0.098 4.079 4.170 0.011 0.000 0.255 335 I C 1.748 177.711 176.117 -0.256 0.000 1.163 335 I CA 1.516 62.623 61.300 -0.322 0.000 1.457 335 I CB -0.430 37.325 38.000 -0.408 0.000 1.092 335 I HN 0.022 nan 8.210 nan 0.000 0.434 336 T N 0.859 115.269 114.554 -0.241 0.000 2.942 336 T HA -0.075 4.281 4.350 0.011 0.000 0.265 336 T C 1.815 176.354 174.700 -0.268 0.000 1.062 336 T CA 1.375 63.308 62.100 -0.277 0.000 1.139 336 T CB -0.115 68.648 68.868 -0.175 0.000 0.883 336 T HN 0.418 nan 8.240 nan 0.000 0.468 337 K N 1.328 121.624 120.400 -0.173 0.000 2.057 337 K HA -0.047 4.279 4.320 0.011 0.000 0.206 337 K C 2.491 179.001 176.600 -0.150 0.000 1.050 337 K CA 1.029 57.239 56.287 -0.129 0.000 0.935 337 K CB -0.044 32.413 32.500 -0.072 0.000 0.715 337 K HN 0.107 nan 8.250 nan 0.000 0.439 338 R N 0.747 121.153 120.500 -0.158 0.000 2.096 338 R HA -0.065 4.282 4.340 0.011 0.000 0.235 338 R C 2.380 178.563 176.300 -0.196 0.000 1.127 338 R CA 1.079 57.092 56.100 -0.146 0.000 0.968 338 R CB -0.242 29.981 30.300 -0.128 0.000 0.861 338 R HN 0.290 nan 8.270 nan 0.000 0.440 339 L N -0.142 120.910 121.223 -0.285 0.000 1.976 339 L HA -0.203 4.144 4.340 0.011 0.000 0.209 339 L C 2.369 178.980 176.870 -0.431 0.000 1.071 339 L CA 2.045 56.641 54.840 -0.408 0.000 0.746 339 L CB -0.613 41.067 42.059 -0.631 0.000 0.890 339 L HN 0.342 nan 8.230 nan 0.000 0.432 340 S N -0.260 115.176 115.700 -0.439 0.000 2.351 340 S HA -0.242 4.234 4.470 0.011 0.000 0.220 340 S C 1.584 176.098 174.600 -0.142 0.000 1.035 340 S CA 1.891 59.918 58.200 -0.289 0.000 1.031 340 S CB -0.323 62.764 63.200 -0.189 0.000 0.928 340 S HN 0.485 nan 8.310 nan 0.000 0.433 341 D N 0.735 121.068 120.400 -0.112 0.000 2.106 341 D HA -0.086 4.560 4.640 0.011 0.000 0.191 341 D C 2.147 178.411 176.300 -0.061 0.000 0.997 341 D CA 1.479 55.445 54.000 -0.057 0.000 0.834 341 D CB -1.260 39.508 40.800 -0.053 0.000 0.956 341 D HN 0.550 nan 8.370 nan 0.000 0.448 342 G N 0.749 109.486 108.800 -0.104 0.000 2.469 342 G HA2 -0.252 3.714 3.960 0.011 0.000 0.219 342 G HA3 -0.252 3.714 3.960 0.011 0.000 0.219 342 G C 1.597 176.431 174.900 -0.110 0.000 1.150 342 G CA 0.504 45.544 45.100 -0.100 0.000 0.763 342 G HN 0.169 nan 8.290 nan 0.000 0.561 343 L N 0.258 121.364 121.223 -0.195 0.000 2.079 343 L HA 0.059 4.406 4.340 0.011 0.000 0.210 343 L C 2.881 179.738 176.870 -0.022 0.000 1.081 343 L CA 1.126 55.779 54.840 -0.313 0.000 0.752 343 L CB -0.644 41.022 42.059 -0.655 0.000 0.896 343 L HN 0.216 nan 8.230 nan 0.000 0.433 344 L N -1.760 119.525 121.223 0.103 0.000 2.109 344 L HA -0.097 4.249 4.340 0.011 0.000 0.207 344 L C 2.550 179.487 176.870 0.111 0.000 1.086 344 L CA 0.890 55.847 54.840 0.195 0.000 0.760 344 L CB -0.677 41.460 42.059 0.130 0.000 0.910 344 L HN 0.229 nan 8.230 nan 0.000 0.437 345 A N 0.362 123.213 122.820 0.052 0.000 1.898 345 A HA -0.133 4.194 4.320 0.011 0.000 0.216 345 A C 2.202 179.816 177.584 0.050 0.000 1.181 345 A CA 1.269 53.329 52.037 0.037 0.000 0.620 345 A CB -0.539 18.467 19.000 0.010 0.000 0.819 345 A HN 0.326 nan 8.150 nan 0.000 0.442 346 I N -0.280 120.317 120.570 0.045 0.000 2.315 346 I HA -0.250 3.927 4.170 0.011 0.000 0.248 346 I C 2.932 179.126 176.117 0.128 0.000 1.117 346 I CA 0.938 62.275 61.300 0.061 0.000 1.404 346 I CB -0.307 37.706 38.000 0.023 0.000 1.071 346 I HN 0.361 nan 8.210 nan 0.000 0.419 347 A N 0.143 123.073 122.820 0.184 0.000 1.933 347 A HA -0.280 4.046 4.320 0.011 0.000 0.218 347 A C 2.222 179.925 177.584 0.198 0.000 1.175 347 A CA 1.839 54.043 52.037 0.278 0.000 0.628 347 A CB -0.576 18.632 19.000 0.346 0.000 0.814 347 A HN 0.409 nan 8.150 nan 0.000 0.444 348 Q N -0.008 119.869 119.800 0.127 0.000 1.967 348 Q HA -0.197 4.150 4.340 0.011 0.000 0.202 348 Q C 1.928 177.963 176.000 0.057 0.000 0.985 348 Q CA 2.194 58.042 55.803 0.075 0.000 0.839 348 Q CB -0.308 28.463 28.738 0.055 0.000 0.906 348 Q HN 0.737 nan 8.270 nan 0.000 0.423 349 E N -0.703 119.531 120.200 0.056 0.000 2.147 349 E HA -0.213 4.144 4.350 0.011 0.000 0.199 349 E C 1.673 178.299 176.600 0.043 0.000 1.005 349 E CA 1.670 58.095 56.400 0.041 0.000 0.810 349 E CB -0.254 29.470 29.700 0.040 0.000 0.736 349 E HN 0.609 nan 8.360 nan 0.000 0.460 350 T N -2.832 111.772 114.554 0.084 0.000 3.129 350 T HA 0.271 4.628 4.350 0.011 0.000 0.251 350 T C 1.353 176.021 174.700 -0.055 0.000 1.117 350 T CA 0.275 62.430 62.100 0.091 0.000 1.034 350 T CB 0.505 69.525 68.868 0.254 0.000 0.968 350 T HN 0.291 nan 8.240 nan 0.000 0.526 351 G N 1.202 109.965 108.800 -0.061 0.000 2.176 351 G HA2 -0.219 3.747 3.960 0.011 0.000 0.252 351 G HA3 -0.219 3.747 3.960 0.011 0.000 0.252 351 G C -0.342 174.385 174.900 -0.289 0.000 1.024 351 G CA -0.038 44.962 45.100 -0.166 0.000 0.755 351 G HN 0.773 nan 8.290 nan 0.000 0.507 352 H N 0.093 119.192 119.070 0.048 0.000 2.481 352 H HA 0.653 5.215 4.556 0.011 0.000 0.333 352 H C 0.713 176.093 175.328 0.086 0.000 1.066 352 H CA 0.064 56.148 56.048 0.059 0.000 1.209 352 H CB 1.617 31.441 29.762 0.102 0.000 1.445 352 H HN 0.586 nan 8.280 nan 0.000 0.488 353 A N 2.784 125.701 122.820 0.163 0.000 2.498 353 A HA 0.576 4.902 4.320 0.011 0.000 0.239 353 A C 0.009 177.661 177.584 0.114 0.000 1.068 353 A CA 0.610 52.708 52.037 0.101 0.000 0.766 353 A CB -0.236 18.801 19.000 0.062 0.000 1.003 353 A HN 0.882 nan 8.150 nan 0.000 0.497 354 A N 0.483 123.304 122.820 0.002 0.000 2.569 354 A HA 0.625 4.951 4.320 0.011 0.000 0.292 354 A C -0.558 176.937 177.584 -0.149 0.000 1.032 354 A CA -0.009 51.923 52.037 -0.174 0.000 0.669 354 A CB 0.297 19.071 19.000 -0.377 0.000 1.290 354 A HN 2.638 nan 8.150 nan 0.000 0.422 355 C N -0.689 118.489 119.300 -0.204 0.000 3.239 355 C HA 1.080 5.547 4.460 0.011 0.000 0.317 355 C C 0.303 175.309 174.990 0.027 0.000 1.310 355 C CA 0.165 59.149 59.018 -0.056 0.000 1.371 355 C CB 1.175 28.894 27.740 -0.036 0.000 1.714 355 C HN 2.680 nan 8.230 nan 0.000 0.473 356 G N -0.403 108.473 108.800 0.126 0.000 2.494 356 G HA2 1.018 4.984 3.960 0.011 0.000 0.308 356 G HA3 1.018 4.984 3.960 0.011 0.000 0.308 356 G C -0.589 174.445 174.900 0.224 0.000 1.263 356 G CA 0.200 45.434 45.100 0.223 0.000 0.840 356 G HN 2.507 nan 8.290 nan 0.000 0.479 357 G N -1.423 107.508 108.800 0.218 0.000 2.338 357 G HA2 0.727 4.693 3.960 0.011 0.000 0.295 357 G HA3 0.727 4.693 3.960 0.011 0.000 0.295 357 G C -1.761 173.146 174.900 0.012 0.000 1.461 357 G CA 0.481 45.705 45.100 0.207 0.000 0.817 357 G HN 1.651 nan 8.290 nan 0.000 0.556 358 Q N -1.648 118.176 119.800 0.040 0.000 2.426 358 Q HA 0.726 5.072 4.340 0.011 0.000 0.278 358 Q C -1.747 174.313 176.000 0.100 0.000 1.007 358 Q CA -1.003 54.711 55.803 -0.149 0.000 0.850 358 Q CB 2.182 30.846 28.738 -0.123 0.000 1.427 358 Q HN 1.055 nan 8.270 nan 0.000 0.391 359 V N 1.852 121.851 119.914 0.141 0.000 2.524 359 V HA 0.715 4.841 4.120 0.011 0.000 0.297 359 V C 0.223 176.423 176.094 0.177 0.000 1.035 359 V CA 0.283 62.731 62.300 0.247 0.000 0.867 359 V CB 0.951 33.015 31.823 0.403 0.000 1.004 359 V HN 1.092 nan 8.190 nan 0.000 0.426 360 S N 4.102 119.893 115.700 0.152 0.000 3.236 360 S HA -0.195 4.281 4.470 0.011 0.000 0.629 360 S C 1.226 175.901 174.600 0.125 0.000 2.873 360 S CA 1.317 59.618 58.200 0.168 0.000 3.603 360 S CB -1.114 62.231 63.200 0.242 0.000 0.287 360 S HN 2.065 nan 8.310 nan 0.000 1.458 361 G N 0.962 109.860 108.800 0.164 0.000 3.530 361 G HA2 0.460 4.426 3.960 0.011 0.000 0.269 361 G HA3 0.460 4.426 3.960 0.011 0.000 0.269 361 G C -0.188 174.848 174.900 0.226 0.000 1.314 361 G CA 0.444 45.635 45.100 0.151 0.000 1.441 361 G HN 0.647 nan 8.290 nan 0.000 0.595 362 M N 0.896 120.583 119.600 0.145 0.000 2.326 362 M HA 0.677 5.164 4.480 0.011 0.000 0.292 362 M C -1.520 174.540 176.300 -0.400 0.000 1.081 362 M CA -1.105 54.208 55.300 0.023 0.000 0.919 362 M CB 1.893 34.627 32.600 0.223 0.000 1.634 362 M HN 0.175 nan 8.290 nan 0.000 0.451 363 F N 1.800 121.274 119.950 -0.792 0.000 2.715 363 F HA 1.033 5.567 4.527 0.011 0.000 0.318 363 F C -0.865 174.466 175.800 -0.782 0.000 1.141 363 F CA -0.743 56.637 58.000 -1.035 0.000 0.950 363 F CB 1.349 40.017 39.000 -0.554 0.000 1.374 363 F HN 0.571 nan 8.300 nan 0.000 0.477 364 G N 0.193 108.725 108.800 -0.447 0.000 2.696 364 G HA2 0.604 4.571 3.960 0.011 0.000 0.295 364 G HA3 0.604 4.571 3.960 0.011 0.000 0.295 364 G C -2.788 172.044 174.900 -0.113 0.000 1.398 364 G CA -0.797 44.094 45.100 -0.348 0.000 0.920 364 G HN 0.873 nan 8.290 nan 0.000 0.492 365 F N 1.652 121.270 119.950 -0.553 0.000 2.745 365 F HA 0.702 5.236 4.527 0.010 0.000 0.343 365 F C -1.704 173.721 175.800 -0.624 0.000 1.196 365 F CA -1.550 56.206 58.000 -0.407 0.000 1.021 365 F CB 1.096 39.937 39.000 -0.266 0.000 1.297 365 F HN 0.324 nan 8.300 nan 0.000 0.486 366 F N 5.102 124.632 119.950 -0.701 0.000 2.492 366 F HA 0.454 4.987 4.527 0.010 0.000 0.327 366 F C -0.343 175.002 175.800 -0.759 0.000 1.079 366 F CA -0.831 56.800 58.000 -0.615 0.000 0.967 366 F CB 1.241 40.033 39.000 -0.345 0.000 1.169 366 F HN 0.271 nan 8.300 nan 0.000 0.472 367 F N 1.740 121.582 119.950 -0.180 0.000 2.573 367 F HA 0.391 4.924 4.527 0.011 0.000 0.349 367 F C 0.394 176.138 175.800 -0.093 0.000 1.213 367 F CA -0.102 57.791 58.000 -0.178 0.000 1.300 367 F CB 0.361 39.306 39.000 -0.092 0.000 1.661 367 F HN 0.444 nan 8.300 nan 0.000 0.616 368 T N -0.120 114.463 114.554 0.049 0.000 2.893 368 T HA 0.081 4.437 4.350 0.011 0.000 0.337 368 T C 0.587 175.267 174.700 -0.033 0.000 1.587 368 T CA -0.591 61.514 62.100 0.007 0.000 1.066 368 T CB 1.150 69.996 68.868 -0.038 0.000 1.414 368 T HN 0.612 nan 8.240 nan 0.000 0.488 369 E N 2.049 122.234 120.200 -0.025 0.000 2.274 369 E HA 0.322 4.679 4.350 0.011 0.000 0.194 369 E C 1.378 177.950 176.600 -0.047 0.000 0.996 369 E CA 0.678 57.061 56.400 -0.028 0.000 0.840 369 E CB -0.480 29.212 29.700 -0.014 0.000 0.772 369 E HN 1.176 nan 8.360 nan 0.000 0.491 370 G N 2.374 111.132 108.800 -0.070 0.000 2.594 370 G HA2 -0.326 3.640 3.960 0.011 0.000 0.297 370 G HA3 -0.326 3.640 3.960 0.011 0.000 0.297 370 G C -1.744 173.137 174.900 -0.032 0.000 1.273 370 G CA 0.442 45.490 45.100 -0.086 0.000 0.974 370 G HN 0.456 nan 8.290 nan 0.000 0.552 371 P HA 0.452 nan 4.420 nan 0.000 0.273 371 P C -0.387 176.856 177.300 -0.095 0.000 1.250 371 P CA -0.255 62.815 63.100 -0.051 0.000 0.793 371 P CB 0.810 32.504 31.700 -0.011 0.000 1.011 372 V N 1.939 121.696 119.914 -0.262 0.000 2.350 372 V HA 0.120 4.247 4.120 0.011 0.000 0.276 372 V C 0.749 176.649 176.094 -0.323 0.000 1.028 372 V CA 0.069 62.160 62.300 -0.348 0.000 0.860 372 V CB 0.212 31.578 31.823 -0.761 0.000 0.990 372 V HN 0.615 nan 8.190 nan 0.000 0.453 373 H N 2.605 121.588 119.070 -0.146 0.000 2.855 373 H HA 0.288 4.850 4.556 0.011 0.000 0.259 373 H C 0.782 176.086 175.328 -0.039 0.000 0.972 373 H CA 0.333 56.326 56.048 -0.092 0.000 1.213 373 H CB 0.565 30.267 29.762 -0.099 0.000 1.451 373 H HN 0.767 nan 8.280 nan 0.000 0.484 374 N N -1.975 116.760 118.700 0.058 0.000 3.039 374 N HA -0.063 4.683 4.740 0.011 0.000 0.257 374 N C -0.057 175.505 175.510 0.088 0.000 1.497 374 N CA -0.618 52.488 53.050 0.092 0.000 0.861 374 N CB 1.130 39.685 38.487 0.113 0.000 1.479 374 N HN -0.121 nan 8.380 nan 0.000 0.547 375 Y N 0.609 120.903 120.300 -0.010 0.000 2.165 375 Y HA -0.186 4.370 4.550 0.011 0.000 0.286 375 Y C 2.459 178.349 175.900 -0.017 0.000 1.155 375 Y CA 2.319 60.410 58.100 -0.016 0.000 1.164 375 Y CB -0.325 38.120 38.460 -0.024 0.000 0.978 375 Y HN 0.810 nan 8.280 nan 0.000 0.513 376 E N -0.247 119.913 120.200 -0.067 0.000 2.070 376 E HA -0.254 4.102 4.350 0.011 0.000 0.197 376 E C 1.681 178.192 176.600 -0.147 0.000 1.004 376 E CA 1.798 58.104 56.400 -0.157 0.000 0.805 376 E CB -0.151 29.511 29.700 -0.063 0.000 0.744 376 E HN 0.499 nan 8.360 nan 0.000 0.451 377 D N 0.508 120.848 120.400 -0.100 0.000 2.087 377 D HA -0.178 4.468 4.640 0.011 0.000 0.192 377 D C 1.954 178.148 176.300 -0.177 0.000 0.993 377 D CA 1.545 55.471 54.000 -0.124 0.000 0.828 377 D CB -0.682 40.049 40.800 -0.116 0.000 0.968 377 D HN 0.332 nan 8.370 nan 0.000 0.448 378 A N 1.188 123.889 122.820 -0.199 0.000 1.940 378 A HA -0.273 4.053 4.320 0.011 0.000 0.221 378 A C 1.983 179.609 177.584 0.069 0.000 1.190 378 A CA 1.898 53.833 52.037 -0.169 0.000 0.647 378 A CB -0.666 18.410 19.000 0.126 0.000 0.821 378 A HN 0.200 nan 8.150 nan 0.000 0.457 379 K N -0.535 119.870 120.400 0.008 0.000 2.574 379 K HA -0.020 4.306 4.320 0.011 0.000 0.193 379 K C 1.314 177.925 176.600 0.018 0.000 1.035 379 K CA 0.754 57.069 56.287 0.047 0.000 0.982 379 K CB -0.034 32.295 32.500 -0.285 0.000 0.795 379 K HN 0.453 nan 8.250 nan 0.000 0.491 380 K N 0.479 120.861 120.400 -0.030 0.000 2.487 380 K HA 0.064 4.390 4.320 0.011 0.000 0.192 380 K C 0.073 176.674 176.600 0.001 0.000 1.027 380 K CA 0.008 56.279 56.287 -0.028 0.000 1.054 380 K CB 0.398 32.865 32.500 -0.055 0.000 0.824 380 K HN -0.034 nan 8.250 nan 0.000 0.510 381 S N 1.872 117.583 115.700 0.018 0.000 2.560 381 S HA -0.053 4.423 4.470 0.011 0.000 0.284 381 S C 0.041 174.682 174.600 0.070 0.000 1.327 381 S CA -0.282 57.943 58.200 0.041 0.000 1.055 381 S CB 0.647 63.845 63.200 -0.002 0.000 0.868 381 S HN 0.155 nan 8.310 nan 0.000 0.506 382 D N 2.291 122.757 120.400 0.110 0.000 2.455 382 D HA 0.104 4.750 4.640 0.011 0.000 0.234 382 D C 0.742 177.122 176.300 0.134 0.000 1.224 382 D CA -0.392 53.661 54.000 0.089 0.000 0.999 382 D CB -0.032 40.791 40.800 0.039 0.000 1.072 382 D HN 0.202 nan 8.370 nan 0.000 0.514 383 L N 2.980 124.273 121.223 0.117 0.000 2.131 383 L HA -0.161 4.185 4.340 0.011 0.000 0.210 383 L C 2.256 179.230 176.870 0.174 0.000 1.092 383 L CA 1.308 56.239 54.840 0.151 0.000 0.759 383 L CB -1.025 41.112 42.059 0.130 0.000 0.903 383 L HN 0.426 nan 8.230 nan 0.000 0.435 384 Q N 0.197 120.061 119.800 0.106 0.000 2.020 384 Q HA -0.235 4.111 4.340 0.011 0.000 0.202 384 Q C 2.355 178.388 176.000 0.056 0.000 0.982 384 Q CA 1.981 57.828 55.803 0.073 0.000 0.838 384 Q CB -0.181 28.581 28.738 0.040 0.000 0.899 384 Q HN 0.405 nan 8.270 nan 0.000 0.423 385 K N -1.031 119.369 120.400 0.001 0.000 2.026 385 K HA -0.171 4.155 4.320 0.011 0.000 0.208 385 K C 2.011 178.598 176.600 -0.021 0.000 1.048 385 K CA 1.349 57.550 56.287 -0.144 0.000 0.929 385 K CB -0.456 31.783 32.500 -0.436 0.000 0.713 385 K HN 0.293 nan 8.250 nan 0.000 0.439 386 F N 1.382 121.400 119.950 0.114 0.000 2.120 386 F HA -0.260 4.273 4.527 0.011 0.000 0.300 386 F C 2.521 178.496 175.800 0.292 0.000 1.095 386 F CA 1.933 60.173 58.000 0.400 0.000 1.249 386 F CB -0.709 38.460 39.000 0.281 0.000 0.995 386 F HN 0.069 nan 8.300 nan 0.000 0.480 387 S N 0.218 116.024 115.700 0.177 0.000 2.353 387 S HA -0.221 4.255 4.470 0.011 0.000 0.222 387 S C 2.251 176.849 174.600 -0.002 0.000 1.035 387 S CA 1.608 59.841 58.200 0.056 0.000 1.025 387 S CB -0.320 62.937 63.200 0.095 0.000 0.902 387 S HN 0.488 nan 8.310 nan 0.000 0.440 388 R N -0.671 119.840 120.500 0.018 0.000 2.081 388 R HA -0.065 4.281 4.340 0.011 0.000 0.235 388 R C 2.163 178.456 176.300 -0.011 0.000 1.131 388 R CA 1.634 57.736 56.100 0.002 0.000 0.960 388 R CB -0.665 29.632 30.300 -0.006 0.000 0.856 388 R HN 0.551 nan 8.270 nan 0.000 0.436 389 F N 1.524 121.381 119.950 -0.155 0.000 2.102 389 F HA -0.250 4.283 4.527 0.010 0.000 0.298 389 F C 2.529 178.188 175.800 -0.234 0.000 1.105 389 F CA 1.749 59.659 58.000 -0.149 0.000 1.239 389 F CB -0.560 38.453 39.000 0.022 0.000 0.991 389 F HN 0.088 nan 8.300 nan 0.000 0.474 390 H N 0.167 118.882 119.070 -0.592 0.000 2.352 390 H HA -0.170 4.392 4.556 0.011 0.000 0.299 390 H C 2.340 177.397 175.328 -0.451 0.000 1.097 390 H CA 1.944 57.569 56.048 -0.704 0.000 1.311 390 H CB -0.129 29.206 29.762 -0.712 0.000 1.377 390 H HN 0.150 nan 8.280 nan 0.000 0.504 391 R N 0.478 120.878 120.500 -0.167 0.000 2.092 391 R HA -0.019 4.327 4.340 0.011 0.000 0.231 391 R C 2.707 178.863 176.300 -0.241 0.000 1.119 391 R CA 1.380 57.418 56.100 -0.103 0.000 0.970 391 R CB -1.130 29.178 30.300 0.013 0.000 0.864 391 R HN 0.436 nan 8.270 nan 0.000 0.440 392 G N 0.145 108.790 108.800 -0.258 0.000 2.421 392 G HA2 -0.233 3.733 3.960 0.011 0.000 0.216 392 G HA3 -0.233 3.733 3.960 0.011 0.000 0.216 392 G C 1.294 175.985 174.900 -0.349 0.000 1.171 392 G CA 0.899 45.845 45.100 -0.257 0.000 0.775 392 G HN 0.181 nan 8.290 nan 0.000 0.543 393 M N -0.147 119.153 119.600 -0.499 0.000 2.108 393 M HA 0.004 4.490 4.480 0.011 0.000 0.261 393 M C 2.525 178.615 176.300 -0.350 0.000 1.066 393 M CA 0.810 55.815 55.300 -0.493 0.000 1.107 393 M CB -1.148 31.000 32.600 -0.753 0.000 1.356 393 M HN 0.188 nan 8.290 nan 0.000 0.406 394 L N 0.668 121.663 121.223 -0.381 0.000 2.012 394 L HA -0.184 4.162 4.340 0.011 0.000 0.210 394 L C 2.168 178.753 176.870 -0.476 0.000 1.073 394 L CA 1.884 56.606 54.840 -0.196 0.000 0.748 394 L CB -0.811 41.175 42.059 -0.122 0.000 0.891 394 L HN 0.374 nan 8.230 nan 0.000 0.431 395 E N -1.354 118.397 120.200 -0.747 0.000 2.338 395 E HA -0.173 4.183 4.350 0.011 0.000 0.197 395 E C 1.374 177.714 176.600 -0.433 0.000 1.007 395 E CA 0.422 56.265 56.400 -0.928 0.000 0.849 395 E CB 0.007 29.353 29.700 -0.590 0.000 0.774 395 E HN 0.479 nan 8.360 nan 0.000 0.506 396 Q N -0.488 119.133 119.800 -0.298 0.000 2.246 396 Q HA 0.113 4.460 4.340 0.011 0.000 0.202 396 Q C 0.795 176.712 176.000 -0.140 0.000 0.883 396 Q CA 0.470 56.166 55.803 -0.180 0.000 0.952 396 Q CB 1.162 29.809 28.738 -0.152 0.000 1.078 396 Q HN 0.374 nan 8.270 nan 0.000 0.493 397 G N 1.304 110.010 108.800 -0.157 0.000 2.160 397 G HA2 -0.204 3.762 3.960 0.011 0.000 0.244 397 G HA3 -0.204 3.762 3.960 0.011 0.000 0.244 397 G C -0.033 174.904 174.900 0.062 0.000 1.022 397 G CA -0.127 44.887 45.100 -0.144 0.000 0.741 397 G HN 0.239 nan 8.290 nan 0.000 0.508 398 I N -0.113 120.538 120.570 0.136 0.000 2.436 398 I HA 0.401 4.577 4.170 0.011 0.000 0.289 398 I C -0.464 175.775 176.117 0.204 0.000 1.010 398 I CA -1.800 59.605 61.300 0.174 0.000 1.098 398 I CB 1.586 39.612 38.000 0.044 0.000 1.266 398 I HN 0.132 nan 8.210 nan 0.000 0.434 399 Y N 7.082 127.450 120.300 0.112 0.000 2.417 399 Y HA 0.570 5.126 4.550 0.010 0.000 0.336 399 Y C -0.789 175.144 175.900 0.055 0.000 0.961 399 Y CA -0.341 57.741 58.100 -0.031 0.000 1.215 399 Y CB 0.841 39.226 38.460 -0.126 0.000 1.120 399 Y HN 0.419 nan 8.280 nan 0.000 0.499 400 L N 4.418 125.390 121.223 -0.418 0.000 2.332 400 L HA 0.746 5.092 4.340 0.011 0.000 0.269 400 L C 0.276 177.006 176.870 -0.233 0.000 1.016 400 L CA -1.612 53.111 54.840 -0.195 0.000 0.809 400 L CB 1.206 43.195 42.059 -0.117 0.000 1.280 400 L HN 0.645 nan 8.230 nan 0.000 0.447 401 A N 2.006 124.778 122.820 -0.079 0.000 2.546 401 A HA 0.177 4.503 4.320 0.011 0.000 0.243 401 A C -1.846 175.755 177.584 0.027 0.000 1.063 401 A CA -0.697 51.317 52.037 -0.038 0.000 0.757 401 A CB -0.561 18.462 19.000 0.039 0.000 0.991 401 A HN 0.518 nan 8.150 nan 0.000 0.503 402 P HA 0.075 nan 4.420 nan 0.000 0.261 402 P C -0.272 176.861 177.300 -0.278 0.000 1.650 402 P CA 0.609 63.293 63.100 -0.693 0.000 0.846 402 P CB -0.265 30.859 31.700 -0.960 0.000 1.758 403 S N -0.058 115.637 115.700 -0.009 0.000 2.556 403 S HA 0.176 4.653 4.470 0.011 0.000 0.280 403 S C 0.591 174.856 174.600 -0.559 0.000 1.141 403 S CA -0.448 57.691 58.200 -0.102 0.000 0.883 403 S CB 1.560 64.754 63.200 -0.010 0.000 1.103 403 S HN -0.047 nan 8.310 nan 0.000 0.453 404 Q N 2.419 121.560 119.800 -1.098 0.000 2.297 404 Q HA 0.244 4.591 4.340 0.011 0.000 0.204 404 Q C -0.026 175.339 176.000 -1.058 0.000 0.962 404 Q CA 1.718 56.551 55.803 -1.615 0.000 0.879 404 Q CB -0.227 27.583 28.738 -1.547 0.000 0.947 404 Q HN 0.724 nan 8.270 nan 0.000 0.462 405 F N 1.279 121.076 119.950 -0.256 0.000 2.974 405 F HA 0.392 4.925 4.527 0.011 0.000 0.292 405 F C -0.166 175.573 175.800 -0.101 0.000 1.209 405 F CA -0.364 57.581 58.000 -0.091 0.000 1.366 405 F CB 0.331 39.339 39.000 0.013 0.000 1.033 405 F HN -0.156 nan 8.300 nan 0.000 0.516 406 E N 0.831 120.980 120.200 -0.085 0.000 2.308 406 E HA 0.560 4.916 4.350 0.011 0.000 0.275 406 E C -0.610 175.869 176.600 -0.201 0.000 0.890 406 E CA -0.677 55.712 56.400 -0.018 0.000 0.754 406 E CB 2.323 32.114 29.700 0.151 0.000 1.207 406 E HN 0.129 nan 8.360 nan 0.000 0.426 407 A N 1.746 124.432 122.820 -0.225 0.000 2.366 407 A HA 0.653 4.979 4.320 0.011 0.000 0.249 407 A C 0.573 177.577 177.584 -0.968 0.000 1.084 407 A CA 0.339 52.065 52.037 -0.518 0.000 0.794 407 A CB 0.451 19.256 19.000 -0.326 0.000 1.034 407 A HN 0.509 nan 8.150 nan 0.000 0.491 408 G N -0.765 107.205 108.800 -1.383 0.000 2.434 408 G HA2 0.622 4.589 3.960 0.011 0.000 0.330 408 G HA3 0.622 4.589 3.960 0.011 0.000 0.330 408 G C -0.926 173.223 174.900 -1.250 0.000 1.155 408 G CA -0.519 43.739 45.100 -1.402 0.000 0.917 408 G HN 0.478 nan 8.290 nan 0.000 0.493 409 F N -0.349 119.582 119.950 -0.031 0.000 2.563 409 F HA 0.613 5.147 4.527 0.011 0.000 0.316 409 F C 0.717 176.643 175.800 0.210 0.000 1.076 409 F CA -0.797 57.273 58.000 0.117 0.000 0.921 409 F CB 2.859 41.890 39.000 0.052 0.000 1.209 409 F HN 0.632 nan 8.300 nan 0.000 0.462 410 T N -1.607 113.106 114.554 0.265 0.000 2.940 410 T HA 0.854 5.210 4.350 0.011 0.000 0.288 410 T C -0.454 174.201 174.700 -0.075 0.000 1.045 410 T CA -0.715 61.296 62.100 -0.149 0.000 1.018 410 T CB 1.763 70.547 68.868 -0.139 0.000 1.151 410 T HN 0.785 nan 8.240 nan 0.000 0.529 411 S N -0.273 115.374 115.700 -0.088 0.000 2.651 411 S HA 0.477 4.953 4.470 0.011 0.000 0.279 411 S C 0.716 175.442 174.600 0.211 0.000 1.148 411 S CA -1.135 57.141 58.200 0.127 0.000 0.837 411 S CB 0.783 64.073 63.200 0.150 0.000 1.138 411 S HN 0.649 nan 8.310 nan 0.000 0.478 412 L N 0.620 121.927 121.223 0.140 0.000 2.450 412 L HA 0.039 4.386 4.340 0.011 0.000 0.224 412 L C 2.558 179.464 176.870 0.060 0.000 1.149 412 L CA 1.307 56.215 54.840 0.115 0.000 0.816 412 L CB -0.750 41.317 42.059 0.014 0.000 0.932 412 L HN 0.918 nan 8.230 nan 0.000 0.449 413 A N -1.855 121.009 122.820 0.075 0.000 2.132 413 A HA -0.017 4.309 4.320 0.011 0.000 0.213 413 A C 0.433 177.982 177.584 -0.057 0.000 1.154 413 A CA 0.033 52.049 52.037 -0.036 0.000 0.753 413 A CB -0.430 18.500 19.000 -0.117 0.000 0.826 413 A HN 0.307 nan 8.150 nan 0.000 0.469 414 H N 1.415 120.464 119.070 -0.035 0.000 2.929 414 H HA 0.311 4.874 4.556 0.010 0.000 0.317 414 H C 0.997 176.390 175.328 0.108 0.000 1.031 414 H CA 1.029 57.058 56.048 -0.032 0.000 1.466 414 H CB 0.585 30.346 29.762 -0.002 0.000 1.482 414 H HN 0.374 nan 8.280 nan 0.000 0.561 415 T N -0.344 114.290 114.554 0.134 0.000 2.881 415 T HA 0.132 4.488 4.350 0.011 0.000 0.278 415 T C 1.333 176.131 174.700 0.162 0.000 0.982 415 T CA -0.917 61.285 62.100 0.170 0.000 0.989 415 T CB 1.376 70.302 68.868 0.098 0.000 1.058 415 T HN 0.551 nan 8.240 nan 0.000 0.529 416 E N 0.237 120.526 120.200 0.148 0.000 2.153 416 E HA -0.103 4.253 4.350 0.011 0.000 0.194 416 E C 1.885 178.524 176.600 0.066 0.000 0.988 416 E CA 1.304 57.755 56.400 0.085 0.000 0.811 416 E CB -0.243 29.502 29.700 0.074 0.000 0.746 416 E HN 0.778 nan 8.360 nan 0.000 0.466 417 E N 0.417 120.661 120.200 0.073 0.000 2.072 417 E HA -0.153 4.204 4.350 0.011 0.000 0.191 417 E C 1.600 178.246 176.600 0.075 0.000 0.985 417 E CA 1.314 57.752 56.400 0.062 0.000 0.801 417 E CB -0.142 29.594 29.700 0.061 0.000 0.750 417 E HN 0.288 nan 8.360 nan 0.000 0.452 418 D N 0.150 120.610 120.400 0.100 0.000 2.144 418 D HA -0.124 4.523 4.640 0.011 0.000 0.199 418 D C 1.782 178.173 176.300 0.151 0.000 0.984 418 D CA 0.747 54.821 54.000 0.123 0.000 0.834 418 D CB -0.012 40.832 40.800 0.074 0.000 0.955 418 D HN 0.140 nan 8.370 nan 0.000 0.465 419 I N 1.591 122.235 120.570 0.124 0.000 2.252 419 I HA -0.179 3.997 4.170 0.011 0.000 0.245 419 I C 1.817 177.948 176.117 0.022 0.000 1.102 419 I CA 1.097 62.442 61.300 0.074 0.000 1.385 419 I CB -0.959 37.044 38.000 0.004 0.000 1.064 419 I HN -0.074 nan 8.210 nan 0.000 0.414 420 D N 1.350 121.762 120.400 0.021 0.000 2.097 420 D HA -0.130 4.517 4.640 0.011 0.000 0.195 420 D C 2.274 178.578 176.300 0.008 0.000 0.989 420 D CA 1.674 55.676 54.000 0.004 0.000 0.827 420 D CB -0.074 40.731 40.800 0.009 0.000 0.966 420 D HN 0.300 nan 8.370 nan 0.000 0.456 421 A N 0.362 123.200 122.820 0.030 0.000 1.933 421 A HA -0.146 4.180 4.320 0.011 0.000 0.218 421 A C 2.354 179.954 177.584 0.027 0.000 1.175 421 A CA 1.970 54.023 52.037 0.026 0.000 0.628 421 A CB -0.789 18.235 19.000 0.041 0.000 0.814 421 A HN 0.216 nan 8.150 nan 0.000 0.444 422 T N 0.277 114.864 114.554 0.056 0.000 2.867 422 T HA -0.006 4.350 4.350 0.011 0.000 0.268 422 T C 1.743 176.416 174.700 -0.046 0.000 1.057 422 T CA 1.269 63.395 62.100 0.043 0.000 1.136 422 T CB -0.270 68.664 68.868 0.111 0.000 0.874 422 T HN 0.369 nan 8.240 nan 0.000 0.466 423 L N 0.594 121.783 121.223 -0.057 0.000 2.131 423 L HA 0.067 4.413 4.340 0.011 0.000 0.206 423 L C 3.026 179.869 176.870 -0.044 0.000 1.087 423 L CA 0.881 55.675 54.840 -0.077 0.000 0.767 423 L CB -0.593 41.418 42.059 -0.080 0.000 0.917 423 L HN 0.224 nan 8.230 nan 0.000 0.441 424 A N 0.183 122.986 122.820 -0.028 0.000 1.933 424 A HA -0.147 4.179 4.320 0.011 0.000 0.218 424 A C 2.517 180.088 177.584 -0.022 0.000 1.175 424 A CA 1.666 53.691 52.037 -0.020 0.000 0.628 424 A CB -0.570 18.421 19.000 -0.015 0.000 0.814 424 A HN 0.388 nan 8.150 nan 0.000 0.444 425 A N -0.079 122.722 122.820 -0.032 0.000 1.898 425 A HA 0.194 4.521 4.320 0.011 0.000 0.216 425 A C 2.515 180.075 177.584 -0.040 0.000 1.181 425 A CA 1.962 53.970 52.037 -0.048 0.000 0.620 425 A CB -1.056 17.906 19.000 -0.063 0.000 0.819 425 A HN 1.054 nan 8.150 nan 0.000 0.442 426 A N -0.206 122.597 122.820 -0.028 0.000 1.908 426 A HA -0.213 4.113 4.320 0.011 0.000 0.218 426 A C 2.229 179.858 177.584 0.075 0.000 1.181 426 A CA 2.026 54.090 52.037 0.045 0.000 0.627 426 A CB -0.493 18.495 19.000 -0.019 0.000 0.818 426 A HN 0.563 nan 8.150 nan 0.000 0.445 427 R N -1.008 119.510 120.500 0.029 0.000 2.070 427 R HA -0.107 4.240 4.340 0.011 0.000 0.233 427 R C 2.316 178.643 176.300 0.045 0.000 1.137 427 R CA 2.164 58.288 56.100 0.040 0.000 0.945 427 R CB -0.777 29.533 30.300 0.018 0.000 0.845 427 R HN 0.474 nan 8.270 nan 0.000 0.430 428 T N 0.330 114.896 114.554 0.019 0.000 2.635 428 T HA -0.173 4.184 4.350 0.011 0.000 0.267 428 T C 1.816 176.529 174.700 0.021 0.000 1.040 428 T CA 1.829 63.935 62.100 0.010 0.000 1.156 428 T CB -0.312 68.546 68.868 -0.016 0.000 0.863 428 T HN 0.053 nan 8.240 nan 0.000 0.430 429 V N 1.341 121.267 119.914 0.021 0.000 2.261 429 V HA -0.183 3.943 4.120 0.011 0.000 0.246 429 V C 2.510 178.665 176.094 0.103 0.000 1.047 429 V CA 1.803 64.125 62.300 0.037 0.000 1.015 429 V CB -0.584 31.239 31.823 -0.000 0.000 0.642 429 V HN 0.482 nan 8.190 nan 0.000 0.446 430 M N -0.331 119.360 119.600 0.152 0.000 2.296 430 M HA -0.117 4.370 4.480 0.011 0.000 0.265 430 M C 2.309 178.706 176.300 0.162 0.000 1.064 430 M CA 1.238 56.609 55.300 0.118 0.000 1.109 430 M CB -0.385 32.297 32.600 0.137 0.000 1.396 430 M HN 0.332 nan 8.290 nan 0.000 0.430 431 S N 0.639 116.411 115.700 0.120 0.000 2.442 431 S HA -0.043 4.433 4.470 0.011 0.000 0.236 431 S C 1.469 176.128 174.600 0.098 0.000 1.007 431 S CA 0.996 59.258 58.200 0.103 0.000 0.965 431 S CB -0.240 62.996 63.200 0.060 0.000 0.773 431 S HN 0.537 nan 8.310 nan 0.000 0.504 432 A N 0.562 123.434 122.820 0.087 0.000 3.802 432 A HA 0.661 4.987 4.320 0.011 0.000 0.184 432 A C 0.621 178.263 177.584 0.097 0.000 1.893 432 A CA -0.282 51.795 52.037 0.067 0.000 1.357 432 A CB -0.783 18.238 19.000 0.036 0.000 1.178 432 A HN 0.300 nan 8.150 nan 0.000 0.371 433 L N 0.000 121.255 121.223 0.053 0.000 2.949 433 L HA 0.000 4.346 4.340 0.011 0.000 0.249 433 L CA 0.000 54.858 54.840 0.030 0.000 0.813 433 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 433 L HN 0.000 nan 8.230 nan 0.000 0.502