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 1kkr_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIKQALFTAG YSSFYFDDQQ AIKNGAGHDG FIYTGDPVTP GFTSVRQAGE DATA SEQUENCE CVSVQLILEN GAVAVGDCAA VQYSGAGGRD PLFLAEHFIP FLNDHIKPLL DATA SEQUENCE EGRDVDAFLP NARFFDKLRI DGNLLHTAVR YGLSQALLDA TALASGRLKT DATA SEQUENCE EVVcDEWQLP cVPEAIPLFG QSGDDRYIAV DKXILKGVDV LPHALINNVE DATA SEQUENCE EKLGFKGEKL REYVRWLSDR ILSLRSSPRY HPTLHIDVYG TIGLIFDXDP DATA SEQUENCE VRCAEYIASL EKEAQGLPLY IEGPVDAGNK PDQIRXLTAI TKELTRLGSG DATA SEQUENCE VKIVADEWCN TYQDIVDFTD AGSCHXVQIK TPDLGGIHNI VDAVLYCNKH DATA SEQUENCE GXEAYQGGTC NETEISARTC VHVALAARPX RXLIKPGXGF DEGLNIVFNE DATA SEQUENCE XNRTIALLQT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.600 176.600 -0.001 0.000 0.988 2 K CA 0.000 56.287 56.287 0.001 0.000 0.838 2 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 3 I N 2.540 123.112 120.570 0.003 0.000 2.452 3 I HA 0.028 4.198 4.170 -0.000 0.000 0.287 3 I C 1.456 177.569 176.117 -0.006 0.000 1.079 3 I CA 0.234 61.532 61.300 -0.003 0.000 1.387 3 I CB 0.770 38.772 38.000 0.003 0.000 1.404 3 I HN 0.625 nan 8.210 nan 0.000 0.522 4 K N 5.481 125.873 120.400 -0.014 0.000 2.128 4 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 4 K C 0.141 176.731 176.600 -0.016 0.000 1.050 4 K CA 0.972 57.251 56.287 -0.013 0.000 0.966 4 K CB 0.418 32.908 32.500 -0.016 0.000 0.759 4 K HN 0.633 nan 8.250 nan 0.000 0.454 5 Q N -0.552 119.230 119.800 -0.030 0.000 2.377 5 Q HA 0.539 4.879 4.340 -0.000 0.000 0.279 5 Q C -1.907 174.048 176.000 -0.076 0.000 1.049 5 Q CA -0.938 54.841 55.803 -0.039 0.000 0.825 5 Q CB 2.372 31.086 28.738 -0.041 0.000 1.401 5 Q HN 0.243 nan 8.270 nan 0.000 0.404 6 A N 2.270 125.034 122.820 -0.094 0.000 2.318 6 A HA 0.753 5.073 4.320 -0.000 0.000 0.317 6 A C -1.381 176.015 177.584 -0.313 0.000 1.159 6 A CA -0.425 51.483 52.037 -0.215 0.000 0.799 6 A CB 0.477 19.377 19.000 -0.167 0.000 1.194 6 A HN 0.486 nan 8.150 nan 0.000 0.479 7 L N 2.063 123.021 121.223 -0.440 0.000 2.346 7 L HA 0.690 5.030 4.340 -0.000 0.000 0.276 7 L C -1.009 175.472 176.870 -0.648 0.000 1.006 7 L CA -0.004 54.612 54.840 -0.374 0.000 0.817 7 L CB 1.371 43.323 42.059 -0.178 0.000 1.272 7 L HN 0.597 nan 8.230 nan 0.000 0.421 8 F N 0.356 120.321 119.950 0.024 0.000 2.467 8 F HA 0.714 5.241 4.527 -0.000 0.000 0.336 8 F C 0.188 176.003 175.800 0.026 0.000 1.123 8 F CA -0.698 57.324 58.000 0.037 0.000 0.964 8 F CB 2.203 41.247 39.000 0.074 0.000 1.136 8 F HN 0.411 nan 8.300 nan 0.000 0.447 9 T N 0.121 114.770 114.554 0.158 0.000 2.921 9 T HA 0.819 5.169 4.350 -0.000 0.000 0.297 9 T C -0.387 174.345 174.700 0.053 0.000 1.013 9 T CA -0.952 61.196 62.100 0.080 0.000 0.990 9 T CB 1.499 70.384 68.868 0.028 0.000 1.023 9 T HN 0.808 nan 8.240 nan 0.000 0.447 10 A N 2.159 124.988 122.820 0.015 0.000 2.425 10 A HA 0.793 5.113 4.320 -0.000 0.000 0.242 10 A C 0.828 178.355 177.584 -0.095 0.000 1.077 10 A CA 0.201 52.208 52.037 -0.050 0.000 0.781 10 A CB -0.248 18.699 19.000 -0.088 0.000 1.020 10 A HN 1.655 nan 8.150 nan 0.000 0.494 11 G N -0.821 107.889 108.800 -0.151 0.000 2.645 11 G HA2 0.532 4.492 3.960 -0.000 0.000 0.292 11 G HA3 0.532 4.492 3.960 -0.000 0.000 0.292 11 G C -1.808 172.927 174.900 -0.274 0.000 1.415 11 G CA -0.550 44.447 45.100 -0.172 0.000 0.785 11 G HN 0.497 nan 8.290 nan 0.000 0.483 12 Y N 1.033 121.302 120.300 -0.051 0.000 2.330 12 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 12 Y C 1.184 177.021 175.900 -0.104 0.000 1.036 12 Y CA -0.487 57.552 58.100 -0.101 0.000 1.125 12 Y CB 1.964 40.358 38.460 -0.111 0.000 1.194 12 Y HN 0.669 nan 8.280 nan 0.000 0.469 13 S N 0.138 115.843 115.700 0.008 0.000 2.686 13 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 13 S C 0.705 175.263 174.600 -0.071 0.000 1.194 13 S CA -0.635 57.541 58.200 -0.039 0.000 0.990 13 S CB 1.079 64.227 63.200 -0.086 0.000 1.029 13 S HN 0.546 nan 8.310 nan 0.000 0.560 14 S N 0.067 115.744 115.700 -0.039 0.000 2.671 14 S HA 0.344 4.814 4.470 -0.000 0.000 0.220 14 S C -0.574 174.076 174.600 0.084 0.000 0.951 14 S CA -0.153 58.044 58.200 -0.005 0.000 0.932 14 S CB -0.899 62.310 63.200 0.014 0.000 0.777 14 S HN 0.586 nan 8.310 nan 0.000 0.508 15 F N -0.793 118.994 119.950 -0.272 0.000 4.061 15 F HA 0.504 5.030 4.527 -0.000 0.000 0.317 15 F C -1.805 173.539 175.800 -0.761 0.000 1.288 15 F CA -1.534 56.289 58.000 -0.295 0.000 0.922 15 F CB 0.744 39.732 39.000 -0.022 0.000 1.794 15 F HN -0.097 nan 8.300 nan 0.000 0.495 16 Y N 0.280 120.377 120.300 -0.337 0.000 2.524 16 Y HA 0.512 5.062 4.550 -0.000 0.000 0.347 16 Y C -1.104 174.723 175.900 -0.121 0.000 1.005 16 Y CA -1.216 56.677 58.100 -0.345 0.000 1.025 16 Y CB 1.228 39.413 38.460 -0.458 0.000 1.275 16 Y HN 0.035 nan 8.280 nan 0.000 0.460 17 F N 2.496 122.541 119.950 0.159 0.000 2.472 17 F HA 0.251 4.778 4.527 -0.000 0.000 0.364 17 F C 0.095 176.140 175.800 0.408 0.000 1.090 17 F CA -0.696 57.444 58.000 0.235 0.000 1.188 17 F CB 0.267 39.345 39.000 0.130 0.000 1.105 17 F HN 0.339 nan 8.300 nan 0.000 0.536 18 D N 1.552 122.292 120.400 0.566 0.000 2.362 18 D HA 0.090 4.730 4.640 -0.000 0.000 0.247 18 D C -0.750 175.679 176.300 0.215 0.000 1.050 18 D CA -0.460 53.764 54.000 0.374 0.000 0.839 18 D CB 1.755 42.720 40.800 0.275 0.000 1.283 18 D HN 0.336 nan 8.370 nan 0.000 0.477 19 D N 1.709 121.866 120.400 -0.404 0.000 2.435 19 D HA -0.023 4.617 4.640 -0.000 0.000 0.230 19 D C 1.028 177.133 176.300 -0.325 0.000 1.215 19 D CA 0.121 53.650 54.000 -0.786 0.000 0.947 19 D CB 0.614 40.732 40.800 -1.138 0.000 1.048 19 D HN 0.313 nan 8.370 nan 0.000 0.512 20 Q N 2.191 121.900 119.800 -0.152 0.000 2.173 20 Q HA -0.306 4.034 4.340 -0.000 0.000 0.208 20 Q C 1.410 177.265 176.000 -0.242 0.000 0.989 20 Q CA 1.638 57.261 55.803 -0.299 0.000 0.872 20 Q CB 0.264 28.740 28.738 -0.437 0.000 0.909 20 Q HN 0.447 nan 8.270 nan 0.000 0.420 21 Q N -0.295 119.385 119.800 -0.200 0.000 2.046 21 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 21 Q C 1.757 177.667 176.000 -0.150 0.000 0.975 21 Q CA 1.878 57.593 55.803 -0.147 0.000 0.836 21 Q CB -0.427 28.248 28.738 -0.105 0.000 0.896 21 Q HN 0.427 nan 8.270 nan 0.000 0.428 22 A N 0.081 122.786 122.820 -0.192 0.000 1.933 22 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 22 A C 2.122 179.598 177.584 -0.180 0.000 1.175 22 A CA 1.405 53.341 52.037 -0.169 0.000 0.628 22 A CB -0.712 18.175 19.000 -0.188 0.000 0.814 22 A HN 0.478 nan 8.150 nan 0.000 0.444 23 I N -0.597 119.816 120.570 -0.262 0.000 2.252 23 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 23 I C 2.425 178.464 176.117 -0.131 0.000 1.102 23 I CA 1.504 62.630 61.300 -0.288 0.000 1.385 23 I CB -0.242 37.503 38.000 -0.424 0.000 1.064 23 I HN 0.290 nan 8.210 nan 0.000 0.414 24 K N 0.744 121.078 120.400 -0.109 0.000 2.097 24 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 24 K C 1.672 178.249 176.600 -0.039 0.000 1.050 24 K CA 1.369 57.624 56.287 -0.052 0.000 0.938 24 K CB -0.329 32.132 32.500 -0.066 0.000 0.718 24 K HN 0.424 nan 8.250 nan 0.000 0.442 25 N N -0.073 118.595 118.700 -0.053 0.000 2.430 25 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 25 N C 0.730 176.228 175.510 -0.020 0.000 1.032 25 N CA 0.663 53.691 53.050 -0.037 0.000 0.893 25 N CB 0.123 38.583 38.487 -0.046 0.000 0.957 25 N HN 0.384 nan 8.380 nan 0.000 0.442 26 G N 0.050 108.841 108.800 -0.016 0.000 2.145 26 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.145 26 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.145 26 G C 0.075 175.001 174.900 0.043 0.000 1.017 26 G CA -0.204 44.907 45.100 0.017 0.000 0.682 26 G HN 0.473 nan 8.290 nan 0.000 0.504 27 A N 0.185 123.021 122.820 0.025 0.000 2.598 27 A HA 0.527 4.847 4.320 -0.000 0.000 0.239 27 A C 1.400 179.111 177.584 0.212 0.000 1.032 27 A CA 1.447 53.534 52.037 0.084 0.000 0.760 27 A CB 0.218 19.236 19.000 0.031 0.000 0.946 27 A HN 1.883 nan 8.150 nan 0.000 0.512 28 G N 1.022 109.921 108.800 0.165 0.000 2.580 28 G HA2 0.529 4.489 3.960 -0.000 0.000 0.278 28 G HA3 0.529 4.489 3.960 -0.000 0.000 0.278 28 G C -0.232 174.781 174.900 0.189 0.000 1.212 28 G CA 0.006 45.190 45.100 0.140 0.000 0.939 28 G HN 1.271 nan 8.290 nan 0.000 0.513 29 H N -2.381 116.666 119.070 -0.038 0.000 2.771 29 H HA 0.715 5.271 4.556 -0.000 0.000 0.367 29 H C -1.622 173.639 175.328 -0.112 0.000 1.172 29 H CA -1.078 54.863 56.048 -0.178 0.000 1.186 29 H CB 2.700 32.245 29.762 -0.363 0.000 1.790 29 H HN 0.380 nan 8.280 nan 0.000 0.556 30 D N 1.281 121.675 120.400 -0.009 0.000 2.336 30 D HA 0.329 4.969 4.640 -0.000 0.000 0.248 30 D C 0.968 177.279 176.300 0.018 0.000 1.326 30 D CA 0.662 54.652 54.000 -0.018 0.000 0.973 30 D CB 0.628 41.416 40.800 -0.020 0.000 1.255 30 D HN 1.100 nan 8.370 nan 0.000 0.558 31 G N 3.138 111.978 108.800 0.066 0.000 2.596 31 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.304 31 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.304 31 G C 0.765 175.703 174.900 0.063 0.000 1.189 31 G CA 0.440 45.584 45.100 0.073 0.000 0.986 31 G HN 0.551 nan 8.290 nan 0.000 0.548 32 F N 1.461 121.324 119.950 -0.146 0.000 2.754 32 F HA 0.432 4.959 4.527 -0.000 0.000 0.297 32 F C 1.306 176.928 175.800 -0.297 0.000 1.122 32 F CA -0.400 57.454 58.000 -0.242 0.000 1.400 32 F CB 0.223 39.072 39.000 -0.250 0.000 1.117 32 F HN 0.204 nan 8.300 nan 0.000 0.587 33 I N 0.604 121.078 120.570 -0.160 0.000 2.532 33 I HA 0.033 4.203 4.170 -0.000 0.000 0.292 33 I C -0.509 175.445 176.117 -0.272 0.000 1.014 33 I CA -0.583 60.613 61.300 -0.174 0.000 1.340 33 I CB 0.224 38.210 38.000 -0.023 0.000 1.422 33 I HN -0.131 nan 8.210 nan 0.000 0.528 34 Y N 2.756 123.015 120.300 -0.067 0.000 2.323 34 Y HA 0.303 4.853 4.550 -0.000 0.000 0.331 34 Y C 1.112 177.012 175.900 -0.001 0.000 1.092 34 Y CA -0.443 57.642 58.100 -0.024 0.000 1.150 34 Y CB 1.424 39.855 38.460 -0.049 0.000 1.200 34 Y HN 0.597 nan 8.280 nan 0.000 0.472 35 T N -0.207 114.449 114.554 0.171 0.000 2.881 35 T HA 0.802 5.152 4.350 -0.000 0.000 0.278 35 T C 0.469 175.220 174.700 0.085 0.000 0.982 35 T CA -0.037 62.120 62.100 0.096 0.000 0.989 35 T CB 1.322 70.221 68.868 0.053 0.000 1.058 35 T HN 1.284 nan 8.240 nan 0.000 0.529 36 G N 0.812 109.644 108.800 0.053 0.000 2.660 36 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.247 36 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.247 36 G C -1.405 173.515 174.900 0.033 0.000 1.328 36 G CA -0.456 44.665 45.100 0.035 0.000 0.884 36 G HN 0.937 nan 8.290 nan 0.000 0.531 37 D N 1.589 122.001 120.400 0.020 0.000 2.193 37 D HA 0.582 5.222 4.640 -0.000 0.000 0.249 37 D C -1.782 174.516 176.300 -0.003 0.000 1.034 37 D CA -0.683 53.329 54.000 0.019 0.000 0.902 37 D CB 1.347 42.159 40.800 0.020 0.000 1.182 37 D HN 0.339 nan 8.370 nan 0.000 0.436 38 P HA 0.043 nan 4.420 nan 0.000 0.274 38 P C 0.661 177.943 177.300 -0.030 0.000 1.237 38 P CA -0.344 62.728 63.100 -0.046 0.000 0.793 38 P CB 0.992 32.705 31.700 0.021 0.000 0.977 39 V N -2.368 117.504 119.914 -0.069 0.000 3.612 39 V HA 0.172 4.292 4.120 -0.000 0.000 0.268 39 V C 0.647 176.737 176.094 -0.006 0.000 1.365 39 V CA 0.433 62.714 62.300 -0.031 0.000 1.044 39 V CB -0.726 31.071 31.823 -0.043 0.000 0.820 39 V HN 0.374 nan 8.190 nan 0.000 0.444 40 T N 4.153 118.689 114.554 -0.030 0.000 2.907 40 T HA 0.447 4.797 4.350 -0.000 0.000 0.298 40 T C -2.443 172.392 174.700 0.225 0.000 1.017 40 T CA -0.402 61.743 62.100 0.075 0.000 1.118 40 T CB 1.163 70.040 68.868 0.016 0.000 0.948 40 T HN 0.346 nan 8.240 nan 0.000 0.531 41 P HA 0.329 nan 4.420 nan 0.000 0.271 41 P C 1.026 178.419 177.300 0.155 0.000 1.216 41 P CA 0.250 63.436 63.100 0.144 0.000 0.776 41 P CB 0.477 32.229 31.700 0.086 0.000 0.881 42 G N 0.941 109.797 108.800 0.093 0.000 2.241 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 42 G C -0.021 174.872 174.900 -0.011 0.000 0.998 42 G CA -0.485 44.614 45.100 -0.002 0.000 0.621 42 G HN 0.426 nan 8.290 nan 0.000 0.519 43 F N 1.750 121.712 119.950 0.020 0.000 2.427 43 F HA 0.483 5.010 4.527 -0.000 0.000 0.352 43 F C 1.855 177.684 175.800 0.048 0.000 1.100 43 F CA 0.962 58.987 58.000 0.041 0.000 1.191 43 F CB 1.599 40.628 39.000 0.048 0.000 1.128 43 F HN -0.032 nan 8.300 nan 0.000 0.533 44 T N 0.198 114.888 114.554 0.226 0.000 3.051 44 T HA 0.097 4.447 4.350 -0.000 0.000 0.255 44 T C 0.197 175.003 174.700 0.177 0.000 1.085 44 T CA 0.339 62.537 62.100 0.163 0.000 1.109 44 T CB 0.087 69.023 68.868 0.114 0.000 0.921 44 T HN 0.425 nan 8.240 nan 0.000 0.488 45 S N -0.384 115.463 115.700 0.245 0.000 2.651 45 S HA 0.440 4.910 4.470 -0.000 0.000 0.279 45 S C 1.053 175.784 174.600 0.218 0.000 1.148 45 S CA -0.755 57.564 58.200 0.199 0.000 0.837 45 S CB 1.951 65.260 63.200 0.180 0.000 1.138 45 S HN -0.101 nan 8.310 nan 0.000 0.478 46 V N 0.729 120.715 119.914 0.119 0.000 2.407 46 V HA -0.041 4.079 4.120 -0.000 0.000 0.248 46 V C 1.148 177.293 176.094 0.085 0.000 1.055 46 V CA 1.758 64.061 62.300 0.004 0.000 1.049 46 V CB -0.490 31.328 31.823 -0.007 0.000 0.662 46 V HN 0.698 nan 8.190 nan 0.000 0.455 47 R N 0.256 120.882 120.500 0.211 0.000 2.513 47 R HA 0.511 4.851 4.340 -0.000 0.000 0.301 47 R C -0.905 175.566 176.300 0.285 0.000 0.968 47 R CA -0.392 55.856 56.100 0.247 0.000 0.872 47 R CB 1.350 31.733 30.300 0.138 0.000 1.177 47 R HN 0.366 nan 8.270 nan 0.000 0.444 48 Q N 1.984 122.015 119.800 0.384 0.000 2.484 48 Q HA 0.514 4.854 4.340 -0.000 0.000 0.285 48 Q C -0.956 175.245 176.000 0.335 0.000 1.097 48 Q CA -1.196 54.816 55.803 0.349 0.000 0.802 48 Q CB 2.255 31.202 28.738 0.347 0.000 1.444 48 Q HN 0.764 nan 8.270 nan 0.000 0.429 49 A N 0.571 123.532 122.820 0.234 0.000 2.540 49 A HA 0.442 4.762 4.320 -0.000 0.000 0.239 49 A C 0.473 177.879 177.584 -0.296 0.000 1.061 49 A CA 0.567 52.602 52.037 -0.002 0.000 0.758 49 A CB -0.203 18.883 19.000 0.144 0.000 0.991 49 A HN 0.681 nan 8.150 nan 0.000 0.502 50 G N 1.663 110.060 108.800 -0.671 0.000 2.442 50 G HA2 0.488 4.448 3.960 -0.000 0.000 0.249 50 G HA3 0.488 4.448 3.960 -0.000 0.000 0.249 50 G C -0.233 174.367 174.900 -0.499 0.000 1.263 50 G CA -0.346 44.121 45.100 -1.056 0.000 0.846 50 G HN 0.800 nan 8.290 nan 0.000 0.555 51 E N -0.388 119.547 120.200 -0.441 0.000 2.336 51 E HA 0.576 4.926 4.350 -0.000 0.000 0.267 51 E C -0.410 176.245 176.600 0.092 0.000 0.906 51 E CA -0.812 55.537 56.400 -0.084 0.000 0.781 51 E CB 2.198 31.893 29.700 -0.007 0.000 1.261 51 E HN 0.766 nan 8.360 nan 0.000 0.436 52 C N -1.405 117.929 119.300 0.056 0.000 3.236 52 C HA 0.823 5.283 4.460 -0.000 0.000 0.312 52 C C -0.898 174.156 174.990 0.106 0.000 1.374 52 C CA -0.747 58.376 59.018 0.174 0.000 1.455 52 C CB 0.561 28.362 27.740 0.102 0.000 1.834 52 C HN 0.481 nan 8.230 nan 0.000 0.460 53 V N 2.427 122.451 119.914 0.183 0.000 2.443 53 V HA 0.481 4.601 4.120 -0.000 0.000 0.293 53 V C 0.160 176.340 176.094 0.143 0.000 1.021 53 V CA 0.091 62.479 62.300 0.147 0.000 0.848 53 V CB 1.603 33.547 31.823 0.201 0.000 0.998 53 V HN 1.009 nan 8.190 nan 0.000 0.424 54 S N 3.704 119.459 115.700 0.091 0.000 2.548 54 S HA 0.494 4.964 4.470 -0.000 0.000 0.277 54 S C -0.108 174.516 174.600 0.041 0.000 1.315 54 S CA -0.369 57.858 58.200 0.045 0.000 1.050 54 S CB 1.324 64.527 63.200 0.006 0.000 0.918 54 S HN 0.487 nan 8.310 nan 0.000 0.497 55 V N 4.468 124.372 119.914 -0.016 0.000 2.417 55 V HA 0.397 4.517 4.120 -0.000 0.000 0.291 55 V C -0.207 175.783 176.094 -0.174 0.000 1.024 55 V CA -0.624 61.592 62.300 -0.139 0.000 0.861 55 V CB 1.433 33.224 31.823 -0.052 0.000 0.985 55 V HN 0.804 nan 8.190 nan 0.000 0.436 56 Q N 4.819 124.467 119.800 -0.253 0.000 2.340 56 Q HA 0.689 5.029 4.340 -0.000 0.000 0.268 56 Q C -1.417 174.462 176.000 -0.201 0.000 1.031 56 Q CA -0.603 55.091 55.803 -0.181 0.000 0.804 56 Q CB 2.929 31.583 28.738 -0.141 0.000 1.286 56 Q HN 0.621 nan 8.270 nan 0.000 0.448 57 L N 4.073 125.212 121.223 -0.140 0.000 2.342 57 L HA 0.530 4.870 4.340 -0.000 0.000 0.276 57 L C -0.622 176.200 176.870 -0.080 0.000 0.997 57 L CA -0.547 54.224 54.840 -0.115 0.000 0.838 57 L CB 1.178 43.185 42.059 -0.087 0.000 1.224 57 L HN 0.507 nan 8.230 nan 0.000 0.416 58 I N 4.261 124.788 120.570 -0.073 0.000 2.371 58 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 58 I C 0.147 176.241 176.117 -0.038 0.000 1.028 58 I CA -0.211 61.057 61.300 -0.052 0.000 1.345 58 I CB 0.935 38.906 38.000 -0.048 0.000 1.407 58 I HN 0.413 nan 8.210 nan 0.000 0.501 59 L N 4.743 125.948 121.223 -0.031 0.000 2.400 59 L HA 0.365 4.705 4.340 -0.000 0.000 0.264 59 L C 1.748 178.607 176.870 -0.018 0.000 1.061 59 L CA -0.342 54.486 54.840 -0.022 0.000 0.799 59 L CB 0.769 42.816 42.059 -0.020 0.000 1.240 59 L HN 0.746 nan 8.230 nan 0.000 0.461 60 E N 1.001 121.193 120.200 -0.013 0.000 2.153 60 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 60 E C 1.246 177.839 176.600 -0.012 0.000 0.988 60 E CA 1.495 57.889 56.400 -0.011 0.000 0.811 60 E CB -0.903 28.793 29.700 -0.008 0.000 0.746 60 E HN 0.820 nan 8.360 nan 0.000 0.466 61 N N -0.562 118.131 118.700 -0.012 0.000 2.434 61 N HA 0.223 4.963 4.740 -0.000 0.000 0.196 61 N C 1.473 176.974 175.510 -0.015 0.000 1.183 61 N CA 0.995 54.038 53.050 -0.012 0.000 0.849 61 N CB 0.254 38.734 38.487 -0.011 0.000 0.992 61 N HN 0.745 nan 8.380 nan 0.000 0.460 62 G N -1.400 107.390 108.800 -0.017 0.000 2.234 62 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 62 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 62 G C 0.355 175.241 174.900 -0.024 0.000 0.987 62 G CA 0.294 45.382 45.100 -0.020 0.000 0.625 62 G HN 0.848 nan 8.290 nan 0.000 0.532 63 A N -0.543 122.262 122.820 -0.025 0.000 2.406 63 A HA 0.645 4.965 4.320 -0.000 0.000 0.243 63 A C 0.356 177.917 177.584 -0.038 0.000 1.082 63 A CA 0.735 52.754 52.037 -0.031 0.000 0.786 63 A CB 0.911 19.892 19.000 -0.031 0.000 1.029 63 A HN 1.228 nan 8.150 nan 0.000 0.495 64 V N 1.285 121.172 119.914 -0.044 0.000 2.349 64 V HA 0.552 4.672 4.120 -0.000 0.000 0.284 64 V C 0.494 176.551 176.094 -0.062 0.000 1.014 64 V CA -0.218 62.050 62.300 -0.054 0.000 0.826 64 V CB 0.716 32.508 31.823 -0.053 0.000 1.009 64 V HN 1.171 nan 8.190 nan 0.000 0.431 65 A N 4.810 127.590 122.820 -0.067 0.000 2.316 65 A HA 0.904 5.224 4.320 -0.000 0.000 0.284 65 A C -0.152 177.380 177.584 -0.086 0.000 1.115 65 A CA -0.380 51.612 52.037 -0.076 0.000 0.812 65 A CB 1.354 20.314 19.000 -0.068 0.000 1.064 65 A HN 1.536 nan 8.150 nan 0.000 0.489 66 V N -0.855 119.004 119.914 -0.092 0.000 2.876 66 V HA 1.015 5.135 4.120 -0.000 0.000 0.312 66 V C -0.099 175.935 176.094 -0.099 0.000 1.085 66 V CA 0.075 62.320 62.300 -0.091 0.000 0.945 66 V CB 1.519 33.294 31.823 -0.080 0.000 1.017 66 V HN 1.776 nan 8.190 nan 0.000 0.428 67 G N 1.081 109.826 108.800 -0.091 0.000 2.720 67 G HA2 0.623 4.583 3.960 -0.000 0.000 0.295 67 G HA3 0.623 4.583 3.960 -0.000 0.000 0.295 67 G C -2.274 172.579 174.900 -0.077 0.000 1.437 67 G CA -0.543 44.494 45.100 -0.104 0.000 0.886 67 G HN 0.704 nan 8.290 nan 0.000 0.509 68 D N 0.104 120.440 120.400 -0.106 0.000 2.408 68 D HA 0.382 5.022 4.640 -0.000 0.000 0.243 68 D C -0.046 176.225 176.300 -0.049 0.000 1.075 68 D CA -0.069 53.902 54.000 -0.049 0.000 0.832 68 D CB 1.648 42.429 40.800 -0.031 0.000 1.162 68 D HN 0.409 nan 8.370 nan 0.000 0.515 69 C N 2.502 121.818 119.300 0.027 0.000 2.627 69 C HA 0.736 5.196 4.460 -0.000 0.000 0.404 69 C C 0.701 175.702 174.990 0.019 0.000 1.340 69 C CA -0.376 58.639 59.018 -0.005 0.000 1.758 69 C CB -1.222 26.543 27.740 0.041 0.000 2.501 69 C HN 0.616 nan 8.230 nan 0.000 0.588 70 A N 2.675 125.474 122.820 -0.035 0.000 2.594 70 A HA 0.936 5.256 4.320 -0.000 0.000 0.295 70 A C -0.828 176.706 177.584 -0.084 0.000 1.071 70 A CA -0.223 51.829 52.037 0.025 0.000 0.685 70 A CB 1.070 20.161 19.000 0.152 0.000 1.285 70 A HN 1.324 nan 8.150 nan 0.000 0.405 71 A N 0.406 123.238 122.820 0.019 0.000 2.384 71 A HA 0.810 5.130 4.320 -0.000 0.000 0.312 71 A C 0.284 177.948 177.584 0.134 0.000 1.113 71 A CA -0.047 52.009 52.037 0.031 0.000 0.779 71 A CB 0.748 19.777 19.000 0.048 0.000 1.307 71 A HN 2.306 nan 8.150 nan 0.000 0.436 72 V N 0.276 120.227 119.914 0.062 0.000 3.209 72 V HA 0.009 4.129 4.120 -0.000 0.000 0.305 72 V C 1.521 177.711 176.094 0.160 0.000 1.127 72 V CA 0.975 63.316 62.300 0.069 0.000 1.235 72 V CB -0.047 31.799 31.823 0.038 0.000 0.987 72 V HN 1.130 nan 8.190 nan 0.000 0.499 73 Q N 1.777 121.605 119.800 0.046 0.000 2.096 73 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 73 Q C 0.484 176.494 176.000 0.017 0.000 0.993 73 Q CA 2.208 57.999 55.803 -0.019 0.000 0.862 73 Q CB -0.154 28.415 28.738 -0.283 0.000 0.915 73 Q HN 0.877 nan 8.270 nan 0.000 0.416 74 Y N 1.369 121.805 120.300 0.227 0.000 2.830 74 Y HA 0.229 4.779 4.550 -0.000 0.000 0.371 74 Y C -0.016 175.996 175.900 0.188 0.000 1.246 74 Y CA -0.402 57.822 58.100 0.206 0.000 1.890 74 Y CB -0.107 38.427 38.460 0.123 0.000 1.995 74 Y HN -0.004 nan 8.280 nan 0.000 0.430 75 S N 1.533 117.423 115.700 0.316 0.000 2.498 75 S HA 0.437 4.907 4.470 -0.000 0.000 0.281 75 S C 0.901 175.598 174.600 0.161 0.000 1.265 75 S CA 0.424 58.702 58.200 0.130 0.000 1.071 75 S CB -0.054 63.065 63.200 -0.134 0.000 0.894 75 S HN 1.092 nan 8.310 nan 0.000 0.491 76 G N 2.436 111.307 108.800 0.118 0.000 2.683 76 G HA2 0.444 4.404 3.960 -0.000 0.000 0.234 76 G HA3 0.444 4.404 3.960 -0.000 0.000 0.234 76 G C -0.097 174.862 174.900 0.099 0.000 1.135 76 G CA -0.396 44.777 45.100 0.123 0.000 0.975 76 G HN 1.897 nan 8.290 nan 0.000 0.511 77 A N -1.157 121.687 122.820 0.040 0.000 2.601 77 A HA 0.851 5.171 4.320 -0.000 0.000 0.303 77 A C 1.376 178.883 177.584 -0.128 0.000 1.004 77 A CA 1.416 53.445 52.037 -0.013 0.000 0.742 77 A CB 0.162 19.170 19.000 0.013 0.000 1.250 77 A HN 2.428 nan 8.150 nan 0.000 0.406 78 G N 0.025 108.684 108.800 -0.236 0.000 2.155 78 G HA2 0.299 4.259 3.960 -0.000 0.000 0.257 78 G HA3 0.299 4.259 3.960 -0.000 0.000 0.257 78 G C 1.536 176.124 174.900 -0.520 0.000 0.983 78 G CA 1.565 46.278 45.100 -0.645 0.000 0.676 78 G HN 3.097 nan 8.290 nan 0.000 0.528 79 G N -1.667 107.041 108.800 -0.153 0.000 2.179 79 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 79 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 79 G C 0.361 175.232 174.900 -0.049 0.000 0.990 79 G CA 0.681 45.767 45.100 -0.024 0.000 0.646 79 G HN 0.954 nan 8.290 nan 0.000 0.517 80 R N 0.677 121.131 120.500 -0.077 0.000 2.490 80 R HA 0.451 4.791 4.340 -0.000 0.000 0.278 80 R C -0.071 176.191 176.300 -0.062 0.000 1.069 80 R CA -0.652 55.410 56.100 -0.064 0.000 1.080 80 R CB 0.500 30.775 30.300 -0.042 0.000 1.030 80 R HN 0.189 nan 8.270 nan 0.000 0.491 81 D N 1.988 122.319 120.400 -0.116 0.000 2.363 81 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 81 D C -1.893 174.344 176.300 -0.106 0.000 1.236 81 D CA -1.281 52.589 54.000 -0.218 0.000 0.927 81 D CB 0.394 40.853 40.800 -0.568 0.000 1.150 81 D HN 0.198 nan 8.370 nan 0.000 0.458 82 P HA 0.002 nan 4.420 nan 0.000 0.286 82 P C -0.322 177.049 177.300 0.118 0.000 1.278 82 P CA -0.481 62.651 63.100 0.052 0.000 0.785 82 P CB 0.289 32.027 31.700 0.063 0.000 1.269 83 L N 0.571 121.771 121.223 -0.039 0.000 2.407 83 L HA 0.239 4.578 4.340 -0.000 0.000 0.282 83 L C -0.506 176.186 176.870 -0.296 0.000 1.110 83 L CA -0.249 54.384 54.840 -0.344 0.000 0.863 83 L CB -1.782 39.952 42.059 -0.542 0.000 1.207 83 L HN 0.089 nan 8.230 nan 0.000 0.454 84 F N 6.593 126.178 119.950 -0.609 0.000 2.619 84 F HA 0.324 4.851 4.527 -0.000 0.000 0.350 84 F C -0.446 175.179 175.800 -0.292 0.000 1.259 84 F CA -0.516 57.197 58.000 -0.478 0.000 1.204 84 F CB -0.149 38.539 39.000 -0.519 0.000 1.556 84 F HN 0.305 nan 8.300 nan 0.000 0.650 85 L N 5.549 126.453 121.223 -0.532 0.000 2.276 85 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 85 L C 1.202 177.788 176.870 -0.473 0.000 1.061 85 L CA -0.409 54.199 54.840 -0.386 0.000 0.807 85 L CB 1.439 43.353 42.059 -0.243 0.000 1.177 85 L HN 0.616 nan 8.230 nan 0.000 0.429 86 A N 2.431 125.022 122.820 -0.382 0.000 1.935 86 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 86 A C 2.256 179.779 177.584 -0.101 0.000 1.178 86 A CA 1.245 53.076 52.037 -0.344 0.000 0.640 86 A CB -0.380 18.460 19.000 -0.267 0.000 0.825 86 A HN 0.846 nan 8.150 nan 0.000 0.447 87 E N -0.027 120.131 120.200 -0.070 0.000 2.058 87 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 87 E C 1.832 178.474 176.600 0.069 0.000 0.997 87 E CA 1.957 58.355 56.400 -0.004 0.000 0.801 87 E CB -1.409 28.281 29.700 -0.016 0.000 0.746 87 E HN 1.030 nan 8.360 nan 0.000 0.450 88 H N -2.035 116.981 119.070 -0.089 0.000 2.387 88 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 88 H C 1.997 177.227 175.328 -0.164 0.000 1.099 88 H CA 1.583 57.547 56.048 -0.140 0.000 1.315 88 H CB -0.270 29.359 29.762 -0.223 0.000 1.380 88 H HN 0.386 nan 8.280 nan 0.000 0.513 89 F N 0.527 120.694 119.950 0.362 0.000 2.407 89 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 89 F C 2.080 177.955 175.800 0.126 0.000 1.097 89 F CA 0.117 58.285 58.000 0.280 0.000 1.422 89 F CB 0.063 39.024 39.000 -0.066 0.000 1.067 89 F HN 0.240 nan 8.300 nan 0.000 0.539 90 I N 1.021 121.716 120.570 0.209 0.000 2.099 90 I HA -0.204 3.966 4.170 -0.000 0.000 0.239 90 I C -0.255 175.923 176.117 0.102 0.000 1.066 90 I CA 1.709 63.093 61.300 0.141 0.000 1.324 90 I CB -2.780 35.291 38.000 0.118 0.000 1.037 90 I HN 0.030 nan 8.210 nan 0.000 0.401 91 P HA -0.214 nan 4.420 nan 0.000 0.215 91 P C 2.084 179.411 177.300 0.045 0.000 1.157 91 P CA 1.454 64.576 63.100 0.036 0.000 0.868 91 P CB -0.349 31.353 31.700 0.002 0.000 0.788 92 F N 0.615 120.524 119.950 -0.067 0.000 2.091 92 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 92 F C 2.093 177.932 175.800 0.065 0.000 1.103 92 F CA 1.644 59.659 58.000 0.025 0.000 1.228 92 F CB -0.968 38.009 39.000 -0.038 0.000 0.984 92 F HN -0.275 nan 8.300 nan 0.000 0.477 93 L N 0.030 121.347 121.223 0.156 0.000 2.093 93 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 93 L C 2.222 178.914 176.870 -0.297 0.000 1.085 93 L CA 1.039 55.717 54.840 -0.271 0.000 0.755 93 L CB -0.869 40.623 42.059 -0.945 0.000 0.904 93 L HN 0.151 nan 8.230 nan 0.000 0.435 94 N N -0.034 118.599 118.700 -0.111 0.000 2.166 94 N HA -0.207 4.533 4.740 -0.000 0.000 0.186 94 N C 1.528 177.019 175.510 -0.032 0.000 1.019 94 N CA 1.642 54.732 53.050 0.066 0.000 0.856 94 N CB -0.195 38.348 38.487 0.093 0.000 0.993 94 N HN 0.393 nan 8.380 nan 0.000 0.426 95 D N -0.605 119.688 120.400 -0.179 0.000 2.149 95 D HA -0.048 4.592 4.640 -0.000 0.000 0.206 95 D C 1.381 177.453 176.300 -0.380 0.000 0.967 95 D CA 1.303 55.100 54.000 -0.337 0.000 0.848 95 D CB 0.000 40.461 40.800 -0.565 0.000 0.998 95 D HN 0.363 nan 8.370 nan 0.000 0.474 96 H N -1.183 117.735 119.070 -0.252 0.000 2.582 96 H HA 0.260 4.816 4.556 -0.000 0.000 0.269 96 H C 1.290 176.577 175.328 -0.068 0.000 0.962 96 H CA 0.306 56.217 56.048 -0.228 0.000 1.230 96 H CB 0.779 30.234 29.762 -0.511 0.000 1.445 96 H HN 0.142 nan 8.280 nan 0.000 0.528 97 I N 0.228 120.848 120.570 0.083 0.000 3.172 97 I HA -0.022 4.148 4.170 -0.000 0.000 0.278 97 I C 2.167 178.449 176.117 0.275 0.000 1.174 97 I CA 0.503 61.928 61.300 0.208 0.000 1.445 97 I CB -0.526 37.556 38.000 0.138 0.000 1.175 97 I HN 0.086 nan 8.210 nan 0.000 0.447 98 K N 2.382 122.951 120.400 0.283 0.000 2.059 98 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 98 K C -0.849 175.857 176.600 0.176 0.000 1.050 98 K CA 2.182 58.642 56.287 0.288 0.000 0.927 98 K CB -0.964 31.704 32.500 0.280 0.000 0.714 98 K HN 0.131 nan 8.250 nan 0.000 0.447 99 P HA -0.076 nan 4.420 nan 0.000 0.226 99 P C 0.482 177.857 177.300 0.126 0.000 1.153 99 P CA 0.964 64.124 63.100 0.101 0.000 0.777 99 P CB 0.120 31.860 31.700 0.068 0.000 0.794 100 L N -2.259 119.087 121.223 0.205 0.000 2.558 100 L HA 0.087 4.427 4.340 -0.000 0.000 0.225 100 L C 1.839 178.891 176.870 0.303 0.000 1.128 100 L CA 0.479 55.475 54.840 0.260 0.000 0.868 100 L CB -0.282 42.042 42.059 0.440 0.000 1.006 100 L HN 0.023 nan 8.230 nan 0.000 0.454 101 L N -1.140 120.228 121.223 0.242 0.000 2.445 101 L HA 0.139 4.479 4.340 -0.000 0.000 0.207 101 L C 0.735 177.660 176.870 0.092 0.000 1.053 101 L CA 0.066 55.014 54.840 0.179 0.000 0.841 101 L CB 0.290 42.419 42.059 0.117 0.000 1.074 101 L HN 0.118 nan 8.230 nan 0.000 0.479 102 E N 0.543 120.787 120.200 0.074 0.000 2.376 102 E HA 0.188 4.538 4.350 -0.000 0.000 0.266 102 E C 0.863 177.480 176.600 0.028 0.000 1.009 102 E CA 0.666 57.089 56.400 0.038 0.000 0.902 102 E CB 0.527 30.247 29.700 0.033 0.000 0.972 102 E HN 0.367 nan 8.360 nan 0.000 0.439 103 G N 3.343 112.151 108.800 0.014 0.000 2.205 103 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 103 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 103 G C 0.435 175.334 174.900 -0.003 0.000 0.980 103 G CA 0.414 45.516 45.100 0.003 0.000 0.632 103 G HN 0.542 nan 8.290 nan 0.000 0.533 104 R N 1.265 121.769 120.500 0.008 0.000 2.438 104 R HA 0.369 4.709 4.340 -0.000 0.000 0.287 104 R C -0.468 175.834 176.300 0.004 0.000 1.077 104 R CA -0.301 55.798 56.100 -0.002 0.000 1.034 104 R CB 0.361 30.680 30.300 0.032 0.000 0.993 104 R HN 0.232 nan 8.270 nan 0.000 0.459 105 D N 3.223 123.617 120.400 -0.010 0.000 2.350 105 D HA 0.073 4.713 4.640 -0.000 0.000 0.249 105 D C 0.375 176.685 176.300 0.018 0.000 1.119 105 D CA -0.042 53.957 54.000 -0.002 0.000 0.886 105 D CB 1.347 42.139 40.800 -0.013 0.000 1.195 105 D HN 0.448 nan 8.370 nan 0.000 0.437 106 V N 0.496 120.427 119.914 0.028 0.000 3.159 106 V HA 0.157 4.277 4.120 -0.000 0.000 0.333 106 V C 0.893 177.018 176.094 0.053 0.000 1.424 106 V CA -0.420 61.912 62.300 0.053 0.000 1.125 106 V CB 0.582 32.439 31.823 0.057 0.000 1.075 106 V HN 0.285 nan 8.190 nan 0.000 0.482 107 D N 2.743 123.164 120.400 0.034 0.000 2.182 107 D HA 0.044 4.684 4.640 -0.000 0.000 0.201 107 D C 1.104 177.436 176.300 0.053 0.000 0.986 107 D CA 1.945 55.965 54.000 0.034 0.000 0.847 107 D CB 0.254 41.065 40.800 0.019 0.000 0.942 107 D HN 0.750 nan 8.370 nan 0.000 0.467 108 A N -1.174 121.683 122.820 0.061 0.000 2.346 108 A HA 0.492 4.812 4.320 -0.000 0.000 0.313 108 A C 0.011 177.692 177.584 0.162 0.000 1.140 108 A CA -0.639 51.453 52.037 0.091 0.000 0.826 108 A CB 1.137 20.159 19.000 0.038 0.000 1.332 108 A HN 0.016 nan 8.150 nan 0.000 0.457 109 F N 0.350 120.315 119.950 0.026 0.000 2.419 109 F HA 0.160 4.687 4.527 -0.000 0.000 0.283 109 F C 1.312 177.123 175.800 0.019 0.000 1.044 109 F CA 0.916 58.946 58.000 0.049 0.000 1.376 109 F CB -0.175 38.891 39.000 0.109 0.000 1.131 109 F HN 0.411 nan 8.300 nan 0.000 0.585 110 L N 1.694 122.722 121.223 -0.324 0.000 2.027 110 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 110 L C -0.757 175.867 176.870 -0.410 0.000 1.074 110 L CA 2.063 56.570 54.840 -0.555 0.000 0.745 110 L CB -1.997 39.802 42.059 -0.433 0.000 0.898 110 L HN 0.004 nan 8.230 nan 0.000 0.433 111 P HA -0.113 nan 4.420 nan 0.000 0.215 111 P C 1.189 178.410 177.300 -0.131 0.000 1.153 111 P CA 1.294 64.299 63.100 -0.159 0.000 0.853 111 P CB -0.119 31.516 31.700 -0.109 0.000 0.788 112 N N -0.294 118.339 118.700 -0.112 0.000 2.120 112 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 112 N C 1.762 177.306 175.510 0.058 0.000 1.024 112 N CA 1.649 54.712 53.050 0.022 0.000 0.852 112 N CB -1.028 37.538 38.487 0.131 0.000 1.003 112 N HN 0.073 nan 8.380 nan 0.000 0.424 113 A N 1.458 124.114 122.820 -0.272 0.000 1.933 113 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 113 A C 2.278 179.654 177.584 -0.347 0.000 1.175 113 A CA 1.072 52.864 52.037 -0.408 0.000 0.628 113 A CB -0.343 17.993 19.000 -1.106 0.000 0.814 113 A HN 0.221 nan 8.150 nan 0.000 0.444 114 R N -2.008 118.276 120.500 -0.360 0.000 2.075 114 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 114 R C 2.016 178.289 176.300 -0.046 0.000 1.126 114 R CA 1.462 57.460 56.100 -0.169 0.000 0.963 114 R CB -0.531 29.689 30.300 -0.132 0.000 0.858 114 R HN 0.584 nan 8.270 nan 0.000 0.435 115 F N 0.929 120.760 119.950 -0.198 0.000 2.043 115 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 115 F C 1.715 177.342 175.800 -0.289 0.000 1.121 115 F CA 1.652 59.480 58.000 -0.286 0.000 1.199 115 F CB -0.324 38.407 39.000 -0.449 0.000 0.968 115 F HN -0.131 nan 8.300 nan 0.000 0.478 116 F N 0.349 120.346 119.950 0.078 0.000 2.293 116 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 116 F C 2.193 177.993 175.800 -0.000 0.000 1.086 116 F CA 1.461 59.479 58.000 0.030 0.000 1.375 116 F CB -0.963 38.141 39.000 0.175 0.000 1.045 116 F HN 0.023 nan 8.300 nan 0.000 0.516 117 D N -0.168 120.322 120.400 0.151 0.000 2.224 117 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 117 D C 1.778 178.112 176.300 0.058 0.000 0.965 117 D CA 0.997 55.092 54.000 0.158 0.000 0.852 117 D CB 0.112 41.067 40.800 0.258 0.000 0.947 117 D HN -0.024 nan 8.370 nan 0.000 0.494 118 K N -0.523 119.849 120.400 -0.047 0.000 2.361 118 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 118 K C -0.001 176.507 176.600 -0.153 0.000 1.032 118 K CA -0.291 55.943 56.287 -0.089 0.000 1.048 118 K CB 0.190 32.619 32.500 -0.118 0.000 0.842 118 K HN 0.063 nan 8.250 nan 0.000 0.526 119 L N 2.434 123.511 121.223 -0.243 0.000 2.559 119 L HA 0.017 4.357 4.340 -0.000 0.000 0.274 119 L C -0.484 176.337 176.870 -0.082 0.000 1.205 119 L CA 0.715 55.398 54.840 -0.262 0.000 0.907 119 L CB 0.254 42.119 42.059 -0.323 0.000 1.153 119 L HN 0.097 nan 8.230 nan 0.000 0.490 120 R N 6.398 126.853 120.500 -0.075 0.000 2.445 120 R HA 0.572 4.912 4.340 -0.000 0.000 0.308 120 R C -1.078 175.215 176.300 -0.012 0.000 0.961 120 R CA -0.926 55.164 56.100 -0.016 0.000 0.862 120 R CB 1.627 31.917 30.300 -0.017 0.000 1.144 120 R HN 0.474 nan 8.270 nan 0.000 0.447 121 I N 3.193 123.774 120.570 0.019 0.000 2.355 121 I HA 0.114 4.284 4.170 -0.000 0.000 0.288 121 I C -0.170 175.940 176.117 -0.013 0.000 0.999 121 I CA -0.374 60.902 61.300 -0.041 0.000 1.163 121 I CB 1.326 39.255 38.000 -0.117 0.000 1.316 121 I HN 0.723 nan 8.210 nan 0.000 0.454 122 D N 5.522 125.906 120.400 -0.027 0.000 2.708 122 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 122 D C 1.251 177.556 176.300 0.009 0.000 1.146 122 D CA 1.350 55.349 54.000 -0.002 0.000 0.662 122 D CB -0.861 39.944 40.800 0.008 0.000 1.059 122 D HN 1.139 nan 8.370 nan 0.000 0.428 123 G N -0.570 108.234 108.800 0.005 0.000 2.205 123 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 123 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 123 G C 0.126 175.034 174.900 0.013 0.000 0.980 123 G CA 0.253 45.358 45.100 0.007 0.000 0.632 123 G HN 0.431 nan 8.290 nan 0.000 0.533 124 N N 0.687 119.403 118.700 0.027 0.000 2.424 124 N HA 0.503 5.243 4.740 -0.000 0.000 0.271 124 N C 0.594 176.137 175.510 0.055 0.000 0.985 124 N CA -0.473 52.600 53.050 0.038 0.000 0.921 124 N CB 1.494 40.010 38.487 0.047 0.000 1.149 124 N HN 0.300 nan 8.380 nan 0.000 0.492 125 L N 1.769 123.016 121.223 0.040 0.000 2.529 125 L HA 0.006 4.346 4.340 -0.000 0.000 0.287 125 L C 0.774 177.704 176.870 0.101 0.000 1.241 125 L CA 0.003 54.875 54.840 0.053 0.000 0.857 125 L CB 0.419 42.497 42.059 0.032 0.000 1.113 125 L HN 0.303 nan 8.230 nan 0.000 0.504 126 L N 3.304 124.613 121.223 0.142 0.000 2.485 126 L HA -0.009 4.331 4.340 -0.000 0.000 0.275 126 L C 0.840 177.825 176.870 0.192 0.000 1.207 126 L CA -0.099 54.878 54.840 0.227 0.000 0.855 126 L CB 0.031 42.245 42.059 0.259 0.000 1.114 126 L HN 0.538 nan 8.230 nan 0.000 0.485 127 H N 2.184 121.337 119.070 0.138 0.000 3.092 127 H HA -0.095 4.461 4.556 -0.000 0.000 0.332 127 H C 1.157 176.455 175.328 -0.050 0.000 1.029 127 H CA 0.792 56.866 56.048 0.042 0.000 1.376 127 H CB 1.112 30.900 29.762 0.043 0.000 1.329 127 H HN 0.818 nan 8.280 nan 0.000 0.598 128 T N 1.482 116.055 114.554 0.032 0.000 2.803 128 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 128 T C 2.050 176.783 174.700 0.054 0.000 1.052 128 T CA 1.108 63.233 62.100 0.041 0.000 1.136 128 T CB -0.323 68.509 68.868 -0.060 0.000 0.864 128 T HN 0.554 nan 8.240 nan 0.000 0.467 129 A N 0.791 123.626 122.820 0.025 0.000 1.969 129 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 129 A C 2.581 179.994 177.584 -0.284 0.000 1.169 129 A CA 1.172 52.986 52.037 -0.372 0.000 0.635 129 A CB -0.834 17.413 19.000 -1.256 0.000 0.810 129 A HN 0.428 nan 8.150 nan 0.000 0.445 130 V N -0.019 119.756 119.914 -0.232 0.000 2.358 130 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 130 V C 2.598 178.734 176.094 0.071 0.000 1.047 130 V CA 2.079 64.348 62.300 -0.052 0.000 1.035 130 V CB -0.749 31.103 31.823 0.048 0.000 0.658 130 V HN 0.527 nan 8.190 nan 0.000 0.452 131 R N -1.245 119.326 120.500 0.120 0.000 2.105 131 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 131 R C 2.314 178.744 176.300 0.216 0.000 1.135 131 R CA 2.047 58.256 56.100 0.181 0.000 0.967 131 R CB -0.530 29.883 30.300 0.187 0.000 0.861 131 R HN 0.581 nan 8.270 nan 0.000 0.442 132 Y N 0.784 121.104 120.300 0.034 0.000 2.089 132 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 132 Y C 2.353 178.273 175.900 0.034 0.000 1.139 132 Y CA 1.659 59.776 58.100 0.029 0.000 1.123 132 Y CB -0.872 37.568 38.460 -0.034 0.000 0.980 132 Y HN 0.028 nan 8.280 nan 0.000 0.493 133 G N -0.068 108.733 108.800 0.001 0.000 2.402 133 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 133 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 133 G C 1.784 176.673 174.900 -0.018 0.000 1.162 133 G CA 0.951 46.005 45.100 -0.077 0.000 0.777 133 G HN 0.437 nan 8.290 nan 0.000 0.539 134 L N 1.537 122.780 121.223 0.034 0.000 2.079 134 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 134 L C 3.354 180.252 176.870 0.048 0.000 1.081 134 L CA 1.628 56.468 54.840 0.000 0.000 0.752 134 L CB -0.428 41.576 42.059 -0.092 0.000 0.896 134 L HN 0.469 nan 8.230 nan 0.000 0.433 135 S N -0.775 115.002 115.700 0.129 0.000 2.383 135 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 135 S C 1.851 176.588 174.600 0.228 0.000 1.026 135 S CA 0.933 59.305 58.200 0.286 0.000 0.981 135 S CB -0.347 63.073 63.200 0.366 0.000 0.818 135 S HN 0.464 nan 8.310 nan 0.000 0.472 136 Q N 1.425 121.241 119.800 0.027 0.000 2.061 136 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 136 Q C 2.664 178.615 176.000 -0.082 0.000 0.984 136 Q CA 1.649 57.396 55.803 -0.093 0.000 0.846 136 Q CB -0.633 27.980 28.738 -0.209 0.000 0.902 136 Q HN 0.776 nan 8.270 nan 0.000 0.421 137 A N 0.760 123.550 122.820 -0.050 0.000 1.902 137 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 137 A C 2.091 179.667 177.584 -0.013 0.000 1.181 137 A CA 1.184 53.190 52.037 -0.053 0.000 0.623 137 A CB -0.688 18.276 19.000 -0.059 0.000 0.818 137 A HN 0.288 nan 8.150 nan 0.000 0.443 138 L N -1.082 120.187 121.223 0.076 0.000 2.083 138 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 138 L C 2.515 179.485 176.870 0.167 0.000 1.083 138 L CA 1.073 56.029 54.840 0.194 0.000 0.752 138 L CB -0.533 41.734 42.059 0.348 0.000 0.899 138 L HN 0.459 nan 8.230 nan 0.000 0.433 139 L N 0.102 121.275 121.223 -0.083 0.000 2.046 139 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 139 L C 2.030 178.733 176.870 -0.279 0.000 1.077 139 L CA 1.950 56.439 54.840 -0.585 0.000 0.747 139 L CB -0.637 40.877 42.059 -0.909 0.000 0.896 139 L HN 0.197 nan 8.230 nan 0.000 0.432 140 D N -0.738 119.543 120.400 -0.199 0.000 2.144 140 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 140 D C 2.126 178.364 176.300 -0.102 0.000 0.978 140 D CA 1.237 55.136 54.000 -0.168 0.000 0.833 140 D CB 0.063 40.770 40.800 -0.155 0.000 0.961 140 D HN 0.450 nan 8.370 nan 0.000 0.470 141 A N -0.626 122.159 122.820 -0.058 0.000 1.877 141 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 141 A C 2.365 179.946 177.584 -0.005 0.000 1.186 141 A CA 2.166 54.190 52.037 -0.022 0.000 0.620 141 A CB -1.031 17.974 19.000 0.008 0.000 0.822 141 A HN 0.286 nan 8.150 nan 0.000 0.443 142 T N 0.317 114.879 114.554 0.015 0.000 2.746 142 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 142 T C 2.226 176.924 174.700 -0.003 0.000 1.039 142 T CA 1.625 63.745 62.100 0.033 0.000 1.142 142 T CB -0.485 68.437 68.868 0.090 0.000 0.866 142 T HN 0.606 nan 8.240 nan 0.000 0.444 143 A N 1.390 124.182 122.820 -0.047 0.000 1.851 143 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 143 A C 2.295 179.856 177.584 -0.039 0.000 1.195 143 A CA 1.400 53.404 52.037 -0.054 0.000 0.622 143 A CB -0.996 17.940 19.000 -0.106 0.000 0.831 143 A HN 0.475 nan 8.150 nan 0.000 0.444 144 L N -0.814 120.381 121.223 -0.048 0.000 2.131 144 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 144 L C 2.874 179.731 176.870 -0.022 0.000 1.092 144 L CA 0.931 55.748 54.840 -0.038 0.000 0.759 144 L CB -0.373 41.659 42.059 -0.045 0.000 0.903 144 L HN 0.452 nan 8.230 nan 0.000 0.435 145 A N -0.843 121.969 122.820 -0.013 0.000 2.119 145 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 145 A C 2.072 179.656 177.584 -0.000 0.000 1.152 145 A CA 1.357 53.391 52.037 -0.004 0.000 0.708 145 A CB -0.197 18.805 19.000 0.004 0.000 0.805 145 A HN 0.476 nan 8.150 nan 0.000 0.460 146 S N -3.318 112.382 115.700 0.000 0.000 2.780 146 S HA 0.433 4.903 4.470 -0.000 0.000 0.248 146 S C 1.094 175.696 174.600 0.004 0.000 1.036 146 S CA 0.875 59.079 58.200 0.006 0.000 1.061 146 S CB -0.095 63.113 63.200 0.014 0.000 1.037 146 S HN 1.803 nan 8.310 nan 0.000 0.584 147 G N 1.657 110.455 108.800 -0.003 0.000 2.198 147 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 147 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 147 G C -0.019 174.882 174.900 0.001 0.000 1.025 147 G CA 0.165 45.263 45.100 -0.002 0.000 0.769 147 G HN 0.617 nan 8.290 nan 0.000 0.507 148 R N -1.165 119.335 120.500 -0.001 0.000 2.787 148 R HA 0.727 5.067 4.340 -0.000 0.000 0.271 148 R C 0.792 177.089 176.300 -0.005 0.000 0.993 148 R CA -0.994 55.109 56.100 0.006 0.000 0.993 148 R CB 1.053 31.362 30.300 0.014 0.000 1.155 148 R HN 0.180 nan 8.270 nan 0.000 0.486 149 L N 1.939 123.171 121.223 0.016 0.000 2.439 149 L HA 0.195 4.535 4.340 -0.000 0.000 0.261 149 L C 1.519 178.386 176.870 -0.005 0.000 1.153 149 L CA -0.197 54.658 54.840 0.025 0.000 0.808 149 L CB 0.598 42.730 42.059 0.123 0.000 1.126 149 L HN 0.578 nan 8.230 nan 0.000 0.460 150 K N 0.441 120.759 120.400 -0.136 0.000 2.074 150 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 150 K C 1.858 178.473 176.600 0.024 0.000 1.048 150 K CA 2.017 58.195 56.287 -0.182 0.000 0.926 150 K CB -0.238 31.976 32.500 -0.477 0.000 0.713 150 K HN 0.716 nan 8.250 nan 0.000 0.444 151 T N 1.372 116.088 114.554 0.271 0.000 2.684 151 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 151 T C 1.610 176.355 174.700 0.075 0.000 1.036 151 T CA 1.665 63.853 62.100 0.147 0.000 1.148 151 T CB -0.244 68.675 68.868 0.084 0.000 0.863 151 T HN 0.374 nan 8.240 nan 0.000 0.436 152 E N 0.412 120.657 120.200 0.075 0.000 2.110 152 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 152 E C 2.358 179.006 176.600 0.080 0.000 0.988 152 E CA 0.840 57.278 56.400 0.064 0.000 0.804 152 E CB -0.290 29.441 29.700 0.050 0.000 0.745 152 E HN 0.249 nan 8.360 nan 0.000 0.458 153 V N 0.920 120.874 119.914 0.066 0.000 2.295 153 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 153 V C 2.316 178.531 176.094 0.203 0.000 1.049 153 V CA 1.390 63.748 62.300 0.098 0.000 1.024 153 V CB -0.366 31.474 31.823 0.030 0.000 0.648 153 V HN 0.140 nan 8.190 nan 0.000 0.447 154 V N -1.040 118.971 119.914 0.163 0.000 2.261 154 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 154 V C 2.567 178.841 176.094 0.300 0.000 1.047 154 V CA 2.283 64.728 62.300 0.243 0.000 1.015 154 V CB -0.826 30.972 31.823 -0.042 0.000 0.642 154 V HN 0.645 nan 8.190 nan 0.000 0.446 155 c N 0.153 118.849 118.600 0.160 0.000 2.385 155 c HA -0.225 4.345 4.570 -0.000 0.000 0.275 155 c C 2.555 176.762 174.090 0.196 0.000 1.207 155 c CA 1.324 57.746 56.329 0.154 0.000 1.760 155 c CB -1.158 41.407 42.510 0.091 0.000 2.051 155 c HN 0.620 nan 8.230 nan 0.000 0.467 156 D N 0.190 120.698 120.400 0.180 0.000 2.097 156 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 156 D C 2.156 178.563 176.300 0.177 0.000 0.984 156 D CA 1.140 55.231 54.000 0.151 0.000 0.826 156 D CB -0.517 40.354 40.800 0.118 0.000 0.973 156 D HN 0.621 nan 8.370 nan 0.000 0.460 157 E N -0.941 119.414 120.200 0.260 0.000 2.358 157 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 157 E C 1.390 178.050 176.600 0.099 0.000 1.010 157 E CA 0.238 56.729 56.400 0.151 0.000 0.856 157 E CB 0.148 29.918 29.700 0.117 0.000 0.795 157 E HN 0.457 nan 8.360 nan 0.000 0.504 158 W N 0.116 121.471 121.300 0.091 0.000 3.008 158 W HA 0.078 4.738 4.660 -0.000 0.000 0.355 158 W C 0.624 177.184 176.519 0.068 0.000 1.095 158 W CA 0.490 57.887 57.345 0.086 0.000 1.738 158 W CB 0.662 30.182 29.460 0.100 0.000 1.091 158 W HN -0.022 nan 8.180 nan 0.000 0.574 159 Q N 1.296 121.241 119.800 0.241 0.000 2.453 159 Q HA -0.202 4.138 4.340 -0.000 0.000 0.350 159 Q C -1.075 175.018 176.000 0.154 0.000 1.447 159 Q CA 1.184 57.080 55.803 0.155 0.000 0.968 159 Q CB -2.680 26.121 28.738 0.106 0.000 1.175 159 Q HN 0.417 nan 8.270 nan 0.000 0.354 160 L N 0.359 121.674 121.223 0.153 0.000 2.333 160 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 160 L C -0.826 176.092 176.870 0.080 0.000 1.010 160 L CA -2.025 52.883 54.840 0.114 0.000 0.818 160 L CB 1.963 44.086 42.059 0.106 0.000 1.306 160 L HN 0.312 nan 8.230 nan 0.000 0.430 161 P HA -0.077 nan 4.420 nan 0.000 0.223 161 P C 0.621 177.942 177.300 0.036 0.000 1.151 161 P CA 0.379 63.506 63.100 0.045 0.000 0.787 161 P CB 0.162 31.884 31.700 0.036 0.000 0.788 162 c N -0.665 117.955 118.600 0.032 0.000 4.454 162 c HA -0.089 4.481 4.570 -0.000 0.000 0.298 162 c C 0.675 174.772 174.090 0.011 0.000 1.384 162 c CA -0.358 55.984 56.329 0.021 0.000 2.002 162 c CB -2.800 39.727 42.510 0.029 0.000 1.249 162 c HN 0.096 nan 8.230 nan 0.000 0.783 163 V N 2.220 122.140 119.914 0.011 0.000 2.521 163 V HA 0.224 4.344 4.120 -0.000 0.000 0.286 163 V C -1.405 174.685 176.094 -0.006 0.000 1.034 163 V CA -0.324 61.979 62.300 0.005 0.000 1.045 163 V CB 0.854 32.682 31.823 0.009 0.000 0.974 163 V HN 0.363 nan 8.190 nan 0.000 0.480 164 P HA 0.394 nan 4.420 nan 0.000 0.277 164 P C -0.562 176.722 177.300 -0.027 0.000 1.354 164 P CA 0.025 63.109 63.100 -0.027 0.000 0.891 164 P CB 0.394 32.077 31.700 -0.030 0.000 1.058 165 E N 2.156 122.339 120.200 -0.029 0.000 2.290 165 E HA 0.582 4.932 4.350 -0.000 0.000 0.274 165 E C -0.732 175.852 176.600 -0.026 0.000 0.889 165 E CA -1.069 55.319 56.400 -0.019 0.000 0.760 165 E CB 1.744 31.441 29.700 -0.004 0.000 1.206 165 E HN 0.364 nan 8.360 nan 0.000 0.419 166 A N 4.254 127.060 122.820 -0.023 0.000 2.547 166 A HA 0.184 4.504 4.320 -0.000 0.000 0.233 166 A C -0.103 177.487 177.584 0.011 0.000 1.067 166 A CA 0.208 52.235 52.037 -0.017 0.000 0.763 166 A CB 0.164 19.170 19.000 0.010 0.000 1.007 166 A HN 0.504 nan 8.150 nan 0.000 0.506 167 I N 2.058 122.641 120.570 0.022 0.000 2.377 167 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 167 I C -2.208 173.955 176.117 0.077 0.000 0.987 167 I CA -2.328 58.999 61.300 0.045 0.000 1.185 167 I CB 1.059 39.085 38.000 0.043 0.000 1.341 167 I HN 0.372 nan 8.210 nan 0.000 0.455 168 P HA 0.205 nan 4.420 nan 0.000 0.264 168 P C -0.669 176.701 177.300 0.116 0.000 1.193 168 P CA 0.051 63.203 63.100 0.088 0.000 0.763 168 P CB 0.446 32.171 31.700 0.042 0.000 0.810 169 L N 3.392 124.708 121.223 0.156 0.000 2.334 169 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 169 L C -0.105 176.907 176.870 0.236 0.000 1.036 169 L CA -0.802 54.156 54.840 0.195 0.000 0.807 169 L CB 0.760 42.948 42.059 0.215 0.000 1.231 169 L HN 0.290 nan 8.230 nan 0.000 0.438 170 F N 1.193 121.168 119.950 0.041 0.000 2.477 170 F HA 0.722 5.249 4.527 -0.000 0.000 0.335 170 F C 0.139 175.963 175.800 0.040 0.000 1.130 170 F CA -1.116 56.869 58.000 -0.025 0.000 0.948 170 F CB 1.558 40.442 39.000 -0.193 0.000 1.154 170 F HN 0.350 nan 8.300 nan 0.000 0.439 171 G N 5.295 114.033 108.800 -0.104 0.000 2.367 171 G HA2 0.508 4.468 3.960 -0.000 0.000 0.314 171 G HA3 0.508 4.468 3.960 -0.000 0.000 0.314 171 G C -1.578 173.020 174.900 -0.504 0.000 1.130 171 G CA -0.702 44.288 45.100 -0.184 0.000 0.864 171 G HN 0.842 nan 8.290 nan 0.000 0.486 172 Q N 0.026 119.588 119.800 -0.396 0.000 2.337 172 Q HA 0.541 4.880 4.340 -0.000 0.000 0.266 172 Q C 0.352 176.209 176.000 -0.239 0.000 1.023 172 Q CA -0.700 54.859 55.803 -0.406 0.000 0.829 172 Q CB 2.033 30.427 28.738 -0.575 0.000 1.306 172 Q HN 0.451 nan 8.270 nan 0.000 0.449 173 S N 2.009 117.607 115.700 -0.169 0.000 2.503 173 S HA 0.345 4.815 4.470 -0.000 0.000 0.215 173 S C 1.182 175.704 174.600 -0.131 0.000 1.003 173 S CA 0.323 58.445 58.200 -0.130 0.000 0.910 173 S CB -0.307 62.841 63.200 -0.086 0.000 0.790 173 S HN 1.268 nan 8.310 nan 0.000 0.514 174 G N 2.333 111.026 108.800 -0.178 0.000 2.574 174 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.282 174 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.282 174 G C 0.067 174.907 174.900 -0.101 0.000 1.257 174 G CA 0.477 45.482 45.100 -0.158 0.000 0.956 174 G HN 0.367 nan 8.290 nan 0.000 0.560 175 D N 0.603 120.957 120.400 -0.077 0.000 2.347 175 D HA 0.036 4.676 4.640 -0.000 0.000 0.213 175 D C 1.190 177.434 176.300 -0.094 0.000 0.985 175 D CA 0.766 54.714 54.000 -0.085 0.000 0.879 175 D CB -0.053 40.716 40.800 -0.053 0.000 0.919 175 D HN 0.341 nan 8.370 nan 0.000 0.526 176 D N 0.924 121.285 120.400 -0.065 0.000 2.982 176 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 176 D C 1.471 177.720 176.300 -0.086 0.000 1.168 176 D CA -0.114 53.864 54.000 -0.036 0.000 0.947 176 D CB -0.260 40.536 40.800 -0.005 0.000 1.147 176 D HN 0.249 nan 8.370 nan 0.000 0.450 177 R N -0.718 119.646 120.500 -0.227 0.000 2.323 177 R HA -0.063 4.277 4.340 -0.000 0.000 0.198 177 R C 0.384 176.465 176.300 -0.365 0.000 0.988 177 R CA 0.764 56.666 56.100 -0.331 0.000 1.041 177 R CB -0.220 29.714 30.300 -0.609 0.000 0.926 177 R HN 0.264 nan 8.270 nan 0.000 0.476 178 Y N -0.068 120.223 120.300 -0.015 0.000 2.472 178 Y HA 0.184 4.734 4.550 -0.000 0.000 0.288 178 Y C 2.173 178.178 175.900 0.174 0.000 1.154 178 Y CA -0.319 57.768 58.100 -0.023 0.000 1.238 178 Y CB -0.036 38.274 38.460 -0.250 0.000 1.287 178 Y HN -0.135 nan 8.280 nan 0.000 0.524 179 I N 0.630 121.342 120.570 0.235 0.000 2.226 179 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 179 I C 2.401 178.581 176.117 0.105 0.000 1.100 179 I CA 1.660 63.059 61.300 0.166 0.000 1.374 179 I CB -1.567 36.501 38.000 0.112 0.000 1.057 179 I HN 0.218 nan 8.210 nan 0.000 0.413 180 A N -0.098 122.752 122.820 0.050 0.000 2.014 180 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 180 A C 2.532 180.057 177.584 -0.098 0.000 1.163 180 A CA 1.055 53.058 52.037 -0.057 0.000 0.652 180 A CB -0.710 18.230 19.000 -0.101 0.000 0.808 180 A HN 0.236 nan 8.150 nan 0.000 0.449 181 V N 0.521 120.470 119.914 0.057 0.000 2.358 181 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 181 V C 2.156 178.281 176.094 0.051 0.000 1.047 181 V CA 2.293 64.650 62.300 0.096 0.000 1.035 181 V CB -0.686 31.332 31.823 0.325 0.000 0.658 181 V HN 0.500 nan 8.190 nan 0.000 0.452 182 D N -0.031 120.431 120.400 0.104 0.000 2.092 182 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 182 D C 1.408 177.710 176.300 0.004 0.000 0.994 182 D CA 0.932 54.967 54.000 0.059 0.000 0.828 182 D CB -0.241 40.616 40.800 0.095 0.000 0.963 182 D HN 0.432 nan 8.370 nan 0.000 0.450 186 L N 1.700 122.860 121.223 -0.105 0.000 2.189 186 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 186 L C 1.357 178.160 176.870 -0.111 0.000 1.097 186 L CA 1.793 56.577 54.840 -0.095 0.000 0.764 186 L CB -0.359 41.681 42.059 -0.032 0.000 0.900 186 L HN 0.237 nan 8.230 nan 0.000 0.436 187 K N -0.610 119.741 120.400 -0.081 0.000 2.440 187 K HA 0.228 4.548 4.320 -0.000 0.000 0.206 187 K C 0.866 177.372 176.600 -0.157 0.000 1.025 187 K CA 0.433 56.665 56.287 -0.090 0.000 1.135 187 K CB 0.801 33.316 32.500 0.026 0.000 0.856 187 K HN 0.247 nan 8.250 nan 0.000 0.502 188 G N 1.375 110.016 108.800 -0.265 0.000 2.198 188 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 188 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 188 G C 0.197 175.108 174.900 0.019 0.000 1.025 188 G CA -0.041 44.873 45.100 -0.310 0.000 0.769 188 G HN 0.167 nan 8.290 nan 0.000 0.507 189 V N 0.733 120.716 119.914 0.116 0.000 2.655 189 V HA 0.106 4.226 4.120 -0.000 0.000 0.300 189 V C 1.570 177.834 176.094 0.284 0.000 1.044 189 V CA 0.565 62.983 62.300 0.197 0.000 1.095 189 V CB 1.103 33.035 31.823 0.181 0.000 0.952 189 V HN 0.377 nan 8.190 nan 0.000 0.485 190 D N 2.654 123.178 120.400 0.206 0.000 2.149 190 D HA -0.014 4.626 4.640 -0.000 0.000 0.201 190 D C 0.292 176.631 176.300 0.066 0.000 0.972 190 D CA 1.233 55.321 54.000 0.147 0.000 0.835 190 D CB 0.337 41.213 40.800 0.126 0.000 0.966 190 D HN 0.369 nan 8.370 nan 0.000 0.476 191 V N 1.294 121.274 119.914 0.111 0.000 2.709 191 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 191 V C -0.124 176.139 176.094 0.283 0.000 1.062 191 V CA -0.913 61.439 62.300 0.087 0.000 0.901 191 V CB 2.463 34.257 31.823 -0.048 0.000 1.003 191 V HN 0.110 nan 8.190 nan 0.000 0.425 192 L N 2.174 123.545 121.223 0.247 0.000 2.775 192 L HA 0.815 5.155 4.340 -0.000 0.000 0.263 192 L C -2.947 174.102 176.870 0.297 0.000 1.017 192 L CA -1.254 53.767 54.840 0.302 0.000 0.891 192 L CB 3.025 45.161 42.059 0.129 0.000 1.482 192 L HN 0.399 nan 8.230 nan 0.000 0.410 193 P HA 0.196 nan 4.420 nan 0.000 0.343 193 P C 0.360 177.802 177.300 0.236 0.000 1.560 193 P CA 0.232 63.462 63.100 0.218 0.000 1.480 193 P CB 0.144 31.935 31.700 0.152 0.000 1.671 194 H N 1.538 120.794 119.070 0.310 0.000 4.884 194 H HA -0.396 4.160 4.556 -0.000 0.000 0.061 194 H C 1.174 176.577 175.328 0.125 0.000 0.590 194 H CA 3.680 59.872 56.048 0.239 0.000 0.961 194 H CB -1.707 28.032 29.762 -0.039 0.000 0.443 194 H HN 0.291 nan 8.280 nan 0.000 0.794 195 A N 0.252 123.185 122.820 0.189 0.000 3.661 195 A HA -0.222 4.098 4.320 -0.000 0.000 0.269 195 A C 1.323 178.873 177.584 -0.057 0.000 1.056 195 A CA 1.698 53.708 52.037 -0.046 0.000 1.159 195 A CB -2.128 16.738 19.000 -0.224 0.000 1.105 195 A HN 1.597 nan 8.150 nan 0.000 0.907 196 L N -1.387 119.955 121.223 0.198 0.000 3.762 196 L HA -0.173 4.167 4.340 -0.000 0.000 0.460 196 L C -0.068 176.784 176.870 -0.031 0.000 1.255 196 L CA 1.049 55.957 54.840 0.113 0.000 0.783 196 L CB -1.122 40.951 42.059 0.023 0.000 1.600 196 L HN 0.593 nan 8.230 nan 0.000 0.862 197 I N 2.277 122.827 120.570 -0.034 0.000 2.213 197 I HA 0.138 4.308 4.170 -0.000 0.000 0.295 197 I C 1.295 177.446 176.117 0.056 0.000 1.172 197 I CA 0.453 61.736 61.300 -0.029 0.000 1.443 197 I CB -0.569 37.417 38.000 -0.023 0.000 1.491 197 I HN 0.665 nan 8.210 nan 0.000 0.652 198 N N 3.174 121.901 118.700 0.046 0.000 2.197 198 N HA 0.029 4.769 4.740 -0.000 0.000 0.228 198 N C -0.141 175.468 175.510 0.164 0.000 1.212 198 N CA -0.255 52.879 53.050 0.141 0.000 0.883 198 N CB 0.437 38.859 38.487 -0.107 0.000 1.107 198 N HN 0.394 nan 8.380 nan 0.000 0.519 199 N N 0.283 119.037 118.700 0.091 0.000 2.310 199 N HA 0.192 4.932 4.740 -0.000 0.000 0.292 199 N C 0.229 175.770 175.510 0.052 0.000 1.049 199 N CA -0.352 52.742 53.050 0.073 0.000 0.849 199 N CB 2.514 41.032 38.487 0.053 0.000 1.532 199 N HN -0.222 nan 8.380 nan 0.000 0.479 200 V N 2.858 122.798 119.914 0.043 0.000 2.270 200 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 200 V C 2.220 178.340 176.094 0.044 0.000 1.043 200 V CA 1.392 63.707 62.300 0.026 0.000 1.014 200 V CB -0.330 31.500 31.823 0.011 0.000 0.645 200 V HN 0.664 nan 8.190 nan 0.000 0.447 201 E N 0.018 120.248 120.200 0.050 0.000 2.051 201 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 201 E C 2.212 178.853 176.600 0.068 0.000 0.991 201 E CA 1.168 57.608 56.400 0.067 0.000 0.799 201 E CB -0.125 29.598 29.700 0.038 0.000 0.748 201 E HN 0.542 nan 8.360 nan 0.000 0.449 202 E N -0.122 120.108 120.200 0.050 0.000 2.400 202 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 202 E C 1.415 178.035 176.600 0.033 0.000 1.012 202 E CA 0.447 56.874 56.400 0.045 0.000 0.875 202 E CB 0.394 30.118 29.700 0.040 0.000 0.859 202 E HN 0.207 nan 8.360 nan 0.000 0.498 203 K N -0.591 119.823 120.400 0.024 0.000 2.410 203 K HA 0.155 4.475 4.320 -0.000 0.000 0.204 203 K C 1.787 178.395 176.600 0.014 0.000 1.268 203 K CA -0.105 56.180 56.287 -0.004 0.000 0.896 203 K CB 0.052 32.535 32.500 -0.028 0.000 1.401 203 K HN -0.097 nan 8.250 nan 0.000 0.479 204 L N 1.249 122.487 121.223 0.025 0.000 2.072 204 L HA 0.168 4.508 4.340 -0.000 0.000 0.205 204 L C 0.425 177.302 176.870 0.012 0.000 1.079 204 L CA 2.047 56.905 54.840 0.029 0.000 0.752 204 L CB -0.325 41.733 42.059 -0.001 0.000 0.906 204 L HN 0.372 nan 8.230 nan 0.000 0.436 205 G N -1.717 107.092 108.800 0.015 0.000 2.777 205 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.686 205 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.686 205 G C 0.190 175.055 174.900 -0.058 0.000 1.177 205 G CA -0.075 45.035 45.100 0.017 0.000 0.775 205 G HN 0.736 nan 8.290 nan 0.000 0.613 206 F N 0.405 120.299 119.950 -0.093 0.000 2.250 206 F HA 0.275 4.802 4.527 -0.000 0.000 0.301 206 F C 2.094 177.762 175.800 -0.220 0.000 1.077 206 F CA 2.253 60.169 58.000 -0.140 0.000 1.348 206 F CB -0.427 38.516 39.000 -0.094 0.000 1.040 206 F HN 0.943 nan 8.300 nan 0.000 0.509 207 K N 0.549 120.352 120.400 -0.995 0.000 2.455 207 K HA 0.648 4.968 4.320 -0.000 0.000 0.206 207 K C 1.339 177.641 176.600 -0.497 0.000 1.027 207 K CA 0.273 56.106 56.287 -0.756 0.000 1.113 207 K CB -0.633 31.382 32.500 -0.809 0.000 0.850 207 K HN 0.925 nan 8.250 nan 0.000 0.503 208 G N 0.476 109.017 108.800 -0.431 0.000 2.162 208 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 208 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 208 G C 0.975 175.927 174.900 0.088 0.000 0.976 208 G CA 0.497 45.438 45.100 -0.264 0.000 0.655 208 G HN 0.436 nan 8.290 nan 0.000 0.533 209 E N 0.226 120.418 120.200 -0.013 0.000 2.216 209 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 209 E C 2.464 179.123 176.600 0.097 0.000 0.988 209 E CA 0.874 57.311 56.400 0.061 0.000 0.834 209 E CB -0.145 29.552 29.700 -0.005 0.000 0.772 209 E HN 0.676 nan 8.360 nan 0.000 0.479 210 K N 0.388 120.836 120.400 0.079 0.000 2.057 210 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 210 K C 2.140 178.842 176.600 0.170 0.000 1.050 210 K CA 0.708 57.063 56.287 0.113 0.000 0.935 210 K CB -0.173 32.379 32.500 0.086 0.000 0.715 210 K HN 0.027 nan 8.250 nan 0.000 0.439 211 L N 1.773 123.108 121.223 0.187 0.000 2.093 211 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 211 L C 2.382 179.406 176.870 0.258 0.000 1.085 211 L CA 1.528 56.515 54.840 0.245 0.000 0.755 211 L CB -0.492 41.733 42.059 0.276 0.000 0.904 211 L HN 0.044 nan 8.230 nan 0.000 0.435 212 R N -0.228 120.410 120.500 0.231 0.000 2.083 212 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 212 R C 2.102 178.490 176.300 0.147 0.000 1.137 212 R CA 2.045 58.240 56.100 0.159 0.000 0.951 212 R CB -0.365 30.024 30.300 0.147 0.000 0.851 212 R HN 0.533 nan 8.270 nan 0.000 0.434 213 E N -0.704 119.596 120.200 0.166 0.000 2.153 213 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 213 E C 1.728 178.469 176.600 0.235 0.000 0.988 213 E CA 1.283 57.788 56.400 0.174 0.000 0.811 213 E CB -0.213 29.582 29.700 0.159 0.000 0.746 213 E HN 0.440 nan 8.360 nan 0.000 0.466 214 Y N 1.153 121.544 120.300 0.152 0.000 2.200 214 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 214 Y C 2.119 178.152 175.900 0.221 0.000 1.137 214 Y CA 1.096 59.299 58.100 0.171 0.000 1.163 214 Y CB -0.195 38.308 38.460 0.072 0.000 0.988 214 Y HN -0.200 nan 8.280 nan 0.000 0.518 215 V N 0.669 120.641 119.914 0.096 0.000 2.490 215 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 215 V C 2.394 178.470 176.094 -0.029 0.000 1.061 215 V CA 2.164 64.458 62.300 -0.010 0.000 1.064 215 V CB -0.720 31.133 31.823 0.050 0.000 0.670 215 V HN 0.252 nan 8.190 nan 0.000 0.461 216 R N -0.701 119.823 120.500 0.039 0.000 2.090 216 R HA -0.171 4.169 4.340 -0.000 0.000 0.228 216 R C 1.956 178.285 176.300 0.049 0.000 1.110 216 R CA 1.695 57.817 56.100 0.037 0.000 0.973 216 R CB -0.664 29.678 30.300 0.069 0.000 0.869 216 R HN 0.639 nan 8.270 nan 0.000 0.440 217 W N 0.017 121.256 121.300 -0.102 0.000 2.381 217 W HA -0.137 4.523 4.660 -0.000 0.000 0.301 217 W C 1.558 177.992 176.519 -0.141 0.000 1.205 217 W CA 1.188 58.486 57.345 -0.079 0.000 1.285 217 W CB -0.342 29.108 29.460 -0.018 0.000 1.133 217 W HN 0.211 nan 8.180 nan 0.000 0.521 218 L N 1.552 122.808 121.223 0.055 0.000 1.994 218 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 218 L C 2.766 179.500 176.870 -0.227 0.000 1.071 218 L CA 3.120 57.892 54.840 -0.114 0.000 0.745 218 L CB -1.539 40.386 42.059 -0.225 0.000 0.892 218 L HN 0.147 nan 8.230 nan 0.000 0.431 219 S N -1.243 114.360 115.700 -0.162 0.000 2.359 219 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 219 S C 1.794 176.282 174.600 -0.185 0.000 1.035 219 S CA 1.250 59.361 58.200 -0.147 0.000 1.018 219 S CB -1.052 62.086 63.200 -0.103 0.000 0.876 219 S HN 0.546 nan 8.310 nan 0.000 0.448 220 D N 1.486 121.754 120.400 -0.220 0.000 2.123 220 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 220 D C 2.161 178.261 176.300 -0.334 0.000 0.992 220 D CA 1.201 55.056 54.000 -0.241 0.000 0.833 220 D CB -0.349 40.310 40.800 -0.235 0.000 0.954 220 D HN 0.310 nan 8.370 nan 0.000 0.455 221 R N 0.727 120.893 120.500 -0.557 0.000 2.075 221 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 221 R C 2.331 178.459 176.300 -0.287 0.000 1.126 221 R CA 0.783 56.524 56.100 -0.597 0.000 0.963 221 R CB -0.725 28.928 30.300 -1.078 0.000 0.858 221 R HN 0.195 nan 8.270 nan 0.000 0.435 222 I N 0.107 120.552 120.570 -0.208 0.000 2.127 222 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 222 I C 2.080 178.184 176.117 -0.022 0.000 1.075 222 I CA 1.395 62.662 61.300 -0.056 0.000 1.334 222 I CB -0.331 37.630 38.000 -0.065 0.000 1.040 222 I HN 0.142 nan 8.210 nan 0.000 0.405 223 L N -0.225 120.958 121.223 -0.066 0.000 2.083 223 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 223 L C 2.732 179.581 176.870 -0.035 0.000 1.083 223 L CA 1.491 56.309 54.840 -0.036 0.000 0.752 223 L CB -0.601 41.427 42.059 -0.052 0.000 0.899 223 L HN 0.298 nan 8.230 nan 0.000 0.433 224 S N 0.123 115.777 115.700 -0.075 0.000 2.335 224 S HA -0.098 4.372 4.470 -0.000 0.000 0.217 224 S C 1.868 176.436 174.600 -0.053 0.000 1.032 224 S CA 0.853 59.010 58.200 -0.071 0.000 0.985 224 S CB -0.096 63.039 63.200 -0.109 0.000 0.896 224 S HN 0.193 nan 8.310 nan 0.000 0.445 225 L N 2.503 123.688 121.223 -0.063 0.000 2.291 225 L HA 0.140 4.480 4.340 -0.000 0.000 0.214 225 L C 1.368 178.225 176.870 -0.022 0.000 1.120 225 L CA 0.713 55.527 54.840 -0.044 0.000 0.799 225 L CB -0.791 41.235 42.059 -0.055 0.000 0.925 225 L HN 0.426 nan 8.230 nan 0.000 0.446 226 R N -1.131 119.380 120.500 0.018 0.000 2.679 226 R HA 0.070 4.410 4.340 -0.000 0.000 0.268 226 R C 1.052 177.356 176.300 0.007 0.000 1.044 226 R CA 0.485 56.610 56.100 0.041 0.000 1.105 226 R CB 0.119 30.534 30.300 0.191 0.000 0.989 226 R HN -0.051 nan 8.270 nan 0.000 0.447 227 S N 0.992 116.679 115.700 -0.023 0.000 2.383 227 S HA -0.115 4.355 4.470 -0.000 0.000 0.227 227 S C 0.862 175.467 174.600 0.009 0.000 1.026 227 S CA 1.186 59.376 58.200 -0.017 0.000 0.981 227 S CB -0.169 63.010 63.200 -0.035 0.000 0.818 227 S HN 0.855 nan 8.310 nan 0.000 0.472 228 S N -0.307 115.415 115.700 0.036 0.000 2.607 228 S HA 0.505 4.975 4.470 -0.000 0.000 0.273 228 S C -3.087 171.563 174.600 0.084 0.000 1.148 228 S CA -1.347 56.881 58.200 0.048 0.000 0.833 228 S CB 1.533 64.756 63.200 0.038 0.000 1.130 228 S HN -0.131 nan 8.310 nan 0.000 0.470 229 P HA 0.208 nan 4.420 nan 0.000 0.245 229 P C 1.561 178.900 177.300 0.064 0.000 1.212 229 P CA 0.694 63.829 63.100 0.058 0.000 0.774 229 P CB -0.244 31.469 31.700 0.022 0.000 0.999 230 R N -0.769 119.777 120.500 0.077 0.000 2.148 230 R HA -0.111 4.229 4.340 -0.000 0.000 0.227 230 R C 0.839 177.236 176.300 0.163 0.000 1.103 230 R CA 0.773 56.923 56.100 0.083 0.000 0.983 230 R CB -2.075 28.268 30.300 0.071 0.000 0.874 230 R HN 0.231 nan 8.270 nan 0.000 0.451 231 Y N 2.019 122.346 120.300 0.045 0.000 2.637 231 Y HA 0.214 4.764 4.550 -0.000 0.000 0.350 231 Y C 0.029 175.991 175.900 0.104 0.000 1.069 231 Y CA -0.611 57.522 58.100 0.055 0.000 1.397 231 Y CB -0.384 38.088 38.460 0.020 0.000 1.163 231 Y HN 0.419 nan 8.280 nan 0.000 0.527 232 H N 8.780 127.649 119.070 -0.335 0.000 2.429 232 H HA 0.295 4.851 4.556 -0.000 0.000 0.231 232 H C -2.706 172.413 175.328 -0.348 0.000 1.416 232 H CA -1.889 53.978 56.048 -0.301 0.000 1.443 232 H CB 0.902 30.586 29.762 -0.129 0.000 1.591 232 H HN 0.531 nan 8.280 nan 0.000 0.507 233 P HA 0.166 nan 4.420 nan 0.000 0.276 233 P C -0.061 177.010 177.300 -0.382 0.000 1.261 233 P CA -0.397 62.419 63.100 -0.473 0.000 0.800 233 P CB 1.622 33.002 31.700 -0.533 0.000 1.066 234 T N 0.800 115.219 114.554 -0.226 0.000 2.907 234 T HA 0.437 4.787 4.350 -0.000 0.000 0.284 234 T C 0.113 174.747 174.700 -0.109 0.000 1.004 234 T CA -0.402 61.597 62.100 -0.167 0.000 1.063 234 T CB 0.199 68.976 68.868 -0.152 0.000 0.992 234 T HN 0.168 nan 8.240 nan 0.000 0.483 235 L N 3.174 124.360 121.223 -0.061 0.000 2.295 235 L HA 0.501 4.841 4.340 -0.000 0.000 0.285 235 L C -0.060 176.835 176.870 0.042 0.000 1.035 235 L CA -0.690 54.154 54.840 0.006 0.000 0.806 235 L CB 0.896 42.957 42.059 0.003 0.000 1.214 235 L HN 0.734 nan 8.230 nan 0.000 0.426 236 H N 3.902 122.930 119.070 -0.070 0.000 3.108 236 H HA 0.591 5.147 4.556 -0.000 0.000 0.329 236 H C -1.375 173.970 175.328 0.027 0.000 0.978 236 H CA -0.543 55.392 56.048 -0.188 0.000 1.413 236 H CB 1.392 30.656 29.762 -0.831 0.000 1.670 236 H HN 0.510 nan 8.280 nan 0.000 0.512 237 I N 4.269 124.983 120.570 0.240 0.000 2.499 237 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 237 I C -0.975 175.188 176.117 0.077 0.000 1.048 237 I CA -0.733 60.668 61.300 0.168 0.000 1.062 237 I CB 1.853 39.948 38.000 0.158 0.000 1.238 237 I HN 0.600 nan 8.210 nan 0.000 0.426 238 D N 5.587 125.914 120.400 -0.122 0.000 2.274 238 D HA 0.247 4.887 4.640 -0.000 0.000 0.239 238 D C 0.558 176.853 176.300 -0.009 0.000 1.104 238 D CA -0.239 53.686 54.000 -0.125 0.000 0.840 238 D CB 2.031 42.522 40.800 -0.515 0.000 1.100 238 D HN 0.344 nan 8.370 nan 0.000 0.477 239 V N 2.819 122.795 119.914 0.103 0.000 3.578 239 V HA 0.222 4.342 4.120 -0.000 0.000 0.290 239 V C 1.022 177.255 176.094 0.232 0.000 1.376 239 V CA -0.373 62.013 62.300 0.144 0.000 1.083 239 V CB -1.555 30.352 31.823 0.140 0.000 0.911 239 V HN 0.733 nan 8.190 nan 0.000 0.433 240 Y N 2.001 122.342 120.300 0.068 0.000 3.396 240 Y HA -0.250 4.300 4.550 -0.000 0.000 0.214 240 Y C 1.456 177.393 175.900 0.062 0.000 1.203 240 Y CA 0.641 58.784 58.100 0.071 0.000 1.401 240 Y CB -1.019 37.483 38.460 0.070 0.000 1.409 240 Y HN 0.913 nan 8.280 nan 0.000 0.594 241 G N -1.163 107.676 108.800 0.065 0.000 2.199 241 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.254 241 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.254 241 G C 0.897 175.818 174.900 0.036 0.000 0.982 241 G CA 0.884 45.996 45.100 0.019 0.000 0.632 241 G HN 1.201 nan 8.290 nan 0.000 0.529 242 T N -0.759 113.831 114.554 0.060 0.000 2.929 242 T HA 0.157 4.507 4.350 -0.000 0.000 0.271 242 T C 2.302 177.004 174.700 0.004 0.000 1.085 242 T CA 1.348 63.468 62.100 0.033 0.000 1.125 242 T CB -0.159 68.740 68.868 0.052 0.000 0.874 242 T HN 0.474 nan 8.240 nan 0.000 0.494 243 I N 1.625 122.229 120.570 0.056 0.000 2.252 243 I HA 0.025 4.195 4.170 -0.000 0.000 0.245 243 I C 3.068 179.248 176.117 0.105 0.000 1.102 243 I CA 1.203 62.550 61.300 0.078 0.000 1.385 243 I CB -0.929 37.206 38.000 0.224 0.000 1.064 243 I HN 0.418 nan 8.210 nan 0.000 0.414 244 G N 1.352 110.218 108.800 0.111 0.000 2.469 244 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 244 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 244 G C 1.697 176.621 174.900 0.040 0.000 1.136 244 G CA 0.566 45.728 45.100 0.103 0.000 0.759 244 G HN 0.294 nan 8.290 nan 0.000 0.562 245 L N 0.622 121.840 121.223 -0.008 0.000 2.265 245 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 245 L C 2.579 179.388 176.870 -0.101 0.000 1.117 245 L CA 0.797 55.614 54.840 -0.038 0.000 0.782 245 L CB -0.306 41.732 42.059 -0.035 0.000 0.914 245 L HN 0.474 nan 8.230 nan 0.000 0.441 246 I N -5.728 114.705 120.570 -0.228 0.000 3.883 246 I HA 0.047 4.217 4.170 -0.000 0.000 0.326 246 I C 0.354 176.139 176.117 -0.554 0.000 1.283 246 I CA 0.352 61.396 61.300 -0.426 0.000 1.161 246 I CB 0.198 37.813 38.000 -0.641 0.000 1.012 246 I HN -0.099 nan 8.210 nan 0.000 0.421 247 F N 2.280 122.207 119.950 -0.039 0.000 2.818 247 F HA 0.406 4.933 4.527 -0.000 0.000 0.369 247 F C 0.064 175.858 175.800 -0.009 0.000 1.327 247 F CA -1.231 56.752 58.000 -0.027 0.000 1.211 247 F CB -0.631 38.352 39.000 -0.028 0.000 1.036 247 F HN 0.008 nan 8.300 nan 0.000 0.510 251 P HA -0.075 nan 4.420 nan 0.000 0.222 251 P C 1.566 178.857 177.300 -0.016 0.000 1.147 251 P CA 0.344 63.451 63.100 0.013 0.000 0.790 251 P CB 0.686 32.390 31.700 0.007 0.000 0.780 252 V N 0.484 120.380 119.914 -0.030 0.000 2.379 252 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 252 V C 2.761 178.792 176.094 -0.105 0.000 1.044 252 V CA 1.691 63.960 62.300 -0.052 0.000 1.036 252 V CB -0.907 30.892 31.823 -0.042 0.000 0.664 252 V HN 0.051 nan 8.190 nan 0.000 0.453 253 R N -1.222 119.196 120.500 -0.137 0.000 2.115 253 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 253 R C 2.323 178.319 176.300 -0.507 0.000 1.100 253 R CA 1.538 57.444 56.100 -0.324 0.000 0.980 253 R CB -0.606 29.521 30.300 -0.288 0.000 0.875 253 R HN 0.469 nan 8.270 nan 0.000 0.445 254 C N 0.088 119.254 119.300 -0.223 0.000 2.432 254 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 254 C C 2.922 177.885 174.990 -0.044 0.000 1.249 254 C CA 0.882 59.863 59.018 -0.062 0.000 1.725 254 C CB -0.928 26.873 27.740 0.102 0.000 2.028 254 C HN 0.597 nan 8.230 nan 0.000 0.477 255 A N 0.221 123.010 122.820 -0.052 0.000 1.908 255 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 255 A C 2.191 179.733 177.584 -0.071 0.000 1.181 255 A CA 2.082 54.096 52.037 -0.038 0.000 0.627 255 A CB -0.749 18.230 19.000 -0.036 0.000 0.818 255 A HN 0.732 nan 8.150 nan 0.000 0.445 256 E N -1.493 118.634 120.200 -0.123 0.000 2.077 256 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 256 E C 1.888 178.427 176.600 -0.101 0.000 0.989 256 E CA 1.679 58.005 56.400 -0.123 0.000 0.800 256 E CB -0.332 29.273 29.700 -0.158 0.000 0.746 256 E HN 0.745 nan 8.360 nan 0.000 0.452 257 Y N 1.172 121.305 120.300 -0.278 0.000 2.163 257 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 257 Y C 2.068 177.949 175.900 -0.032 0.000 1.136 257 Y CA 1.605 59.621 58.100 -0.139 0.000 1.147 257 Y CB -0.384 38.026 38.460 -0.083 0.000 0.987 257 Y HN -0.006 nan 8.280 nan 0.000 0.509 258 I N 0.614 121.111 120.570 -0.121 0.000 2.118 258 I HA -0.415 3.755 4.170 -0.000 0.000 0.241 258 I C 2.689 178.675 176.117 -0.219 0.000 1.070 258 I CA 1.676 62.865 61.300 -0.185 0.000 1.327 258 I CB -0.804 37.186 38.000 -0.016 0.000 1.034 258 I HN 0.385 nan 8.210 nan 0.000 0.405 259 A N 0.200 122.929 122.820 -0.152 0.000 1.972 259 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 259 A C 2.404 179.901 177.584 -0.146 0.000 1.169 259 A CA 2.046 54.006 52.037 -0.130 0.000 0.635 259 A CB -0.785 18.159 19.000 -0.093 0.000 0.810 259 A HN 0.555 nan 8.150 nan 0.000 0.446 260 S N -0.622 114.968 115.700 -0.184 0.000 2.515 260 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 260 S C 1.644 176.133 174.600 -0.185 0.000 0.987 260 S CA 0.881 58.986 58.200 -0.157 0.000 0.936 260 S CB -0.470 62.653 63.200 -0.129 0.000 0.766 260 S HN 0.478 nan 8.310 nan 0.000 0.528 261 L N 0.840 121.910 121.223 -0.255 0.000 2.270 261 L HA 0.098 4.438 4.340 -0.000 0.000 0.210 261 L C 2.791 179.586 176.870 -0.125 0.000 1.104 261 L CA 1.199 55.912 54.840 -0.212 0.000 0.804 261 L CB -0.510 41.392 42.059 -0.261 0.000 0.937 261 L HN 0.467 nan 8.230 nan 0.000 0.450 262 E N 1.489 121.616 120.200 -0.120 0.000 2.114 262 E HA -0.324 4.026 4.350 -0.000 0.000 0.199 262 E C 2.376 178.934 176.600 -0.071 0.000 1.008 262 E CA 2.441 58.784 56.400 -0.094 0.000 0.810 262 E CB 0.079 29.723 29.700 -0.095 0.000 0.739 262 E HN 0.388 nan 8.360 nan 0.000 0.456 263 K N 1.014 121.376 120.400 -0.064 0.000 2.103 263 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 263 K C 1.772 178.349 176.600 -0.040 0.000 1.048 263 K CA 1.772 58.032 56.287 -0.046 0.000 0.930 263 K CB -0.747 31.730 32.500 -0.038 0.000 0.716 263 K HN 0.261 nan 8.250 nan 0.000 0.444 264 E N -0.287 119.888 120.200 -0.042 0.000 2.427 264 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 264 E C 2.084 178.662 176.600 -0.038 0.000 1.028 264 E CA 0.903 57.286 56.400 -0.029 0.000 0.864 264 E CB -0.039 29.651 29.700 -0.016 0.000 0.813 264 E HN 0.616 nan 8.360 nan 0.000 0.514 265 A N 0.651 123.441 122.820 -0.049 0.000 2.123 265 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 265 A C 0.748 178.294 177.584 -0.063 0.000 1.152 265 A CA 0.157 52.157 52.037 -0.061 0.000 0.728 265 A CB -0.169 18.791 19.000 -0.067 0.000 0.814 265 A HN 0.224 nan 8.150 nan 0.000 0.464 266 Q N -2.255 117.517 119.800 -0.047 0.000 2.452 266 Q HA -0.234 4.106 4.340 -0.000 0.000 0.318 266 Q C 0.862 176.852 176.000 -0.017 0.000 1.386 266 Q CA 0.461 56.244 55.803 -0.033 0.000 0.872 266 Q CB -2.309 26.406 28.738 -0.038 0.000 1.151 266 Q HN 1.668 nan 8.270 nan 0.000 0.417 267 G N -0.976 107.818 108.800 -0.010 0.000 2.225 267 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 267 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 267 G C 0.216 175.132 174.900 0.027 0.000 0.988 267 G CA 0.245 45.370 45.100 0.040 0.000 0.625 267 G HN 0.344 nan 8.290 nan 0.000 0.527 268 L N 2.131 123.294 121.223 -0.101 0.000 2.319 268 L HA 0.378 4.718 4.340 -0.000 0.000 0.280 268 L C -1.669 175.106 176.870 -0.159 0.000 1.099 268 L CA -1.967 52.712 54.840 -0.267 0.000 0.828 268 L CB 0.740 42.629 42.059 -0.283 0.000 1.150 268 L HN -0.072 nan 8.230 nan 0.000 0.442 269 P HA 0.078 nan 4.420 nan 0.000 0.268 269 P C -0.929 176.356 177.300 -0.025 0.000 1.208 269 P CA -0.224 62.843 63.100 -0.055 0.000 0.777 269 P CB 0.661 32.366 31.700 0.009 0.000 0.875 270 L N 3.517 124.717 121.223 -0.038 0.000 2.386 270 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 270 L C -1.728 175.093 176.870 -0.080 0.000 0.993 270 L CA -0.614 54.211 54.840 -0.024 0.000 0.819 270 L CB 1.197 43.211 42.059 -0.074 0.000 1.294 270 L HN 0.215 nan 8.230 nan 0.000 0.414 271 Y N 5.201 125.374 120.300 -0.211 0.000 2.442 271 Y HA 0.646 5.196 4.550 -0.000 0.000 0.344 271 Y C -0.580 175.154 175.900 -0.276 0.000 0.976 271 Y CA -0.893 57.022 58.100 -0.307 0.000 1.040 271 Y CB 2.105 40.231 38.460 -0.556 0.000 1.228 271 Y HN 0.305 nan 8.280 nan 0.000 0.451 272 I N 2.990 123.508 120.570 -0.087 0.000 2.410 272 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 272 I C -0.235 175.878 176.117 -0.007 0.000 1.009 272 I CA -0.959 60.327 61.300 -0.024 0.000 1.111 272 I CB 1.554 39.565 38.000 0.018 0.000 1.262 272 I HN 0.689 nan 8.210 nan 0.000 0.443 273 E N 4.419 124.632 120.200 0.022 0.000 2.216 273 E HA 0.513 4.863 4.350 -0.000 0.000 0.279 273 E C 0.695 177.377 176.600 0.137 0.000 0.997 273 E CA -0.346 56.117 56.400 0.105 0.000 0.817 273 E CB 1.188 31.032 29.700 0.240 0.000 1.096 273 E HN 0.826 nan 8.360 nan 0.000 0.393 274 G N 5.645 114.535 108.800 0.149 0.000 2.314 274 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.292 274 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.292 274 G C -1.344 173.638 174.900 0.135 0.000 1.059 274 G CA 0.089 45.279 45.100 0.150 0.000 0.982 274 G HN 0.640 nan 8.290 nan 0.000 0.505 275 P HA -0.035 nan 4.420 nan 0.000 0.216 275 P C 1.094 178.468 177.300 0.123 0.000 1.150 275 P CA 2.184 65.364 63.100 0.133 0.000 0.837 275 P CB 0.017 31.794 31.700 0.128 0.000 0.786 276 V N -4.203 115.781 119.914 0.116 0.000 3.141 276 V HA 0.764 4.884 4.120 -0.000 0.000 0.312 276 V C -1.363 174.796 176.094 0.109 0.000 1.157 276 V CA -1.067 61.292 62.300 0.098 0.000 1.041 276 V CB 2.190 34.067 31.823 0.090 0.000 1.071 276 V HN -0.199 nan 8.190 nan 0.000 0.441 277 D N 0.957 121.413 120.400 0.092 0.000 2.330 277 D HA 0.608 5.248 4.640 -0.000 0.000 0.249 277 D C 0.526 176.882 176.300 0.094 0.000 1.306 277 D CA 0.235 54.323 54.000 0.148 0.000 0.956 277 D CB 1.506 42.373 40.800 0.111 0.000 1.261 277 D HN 0.953 nan 8.370 nan 0.000 0.544 278 A N 1.856 124.703 122.820 0.046 0.000 2.209 278 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 278 A C 1.700 179.212 177.584 -0.120 0.000 1.158 278 A CA 0.942 52.953 52.037 -0.042 0.000 0.742 278 A CB -0.334 18.620 19.000 -0.076 0.000 0.790 278 A HN 1.180 nan 8.150 nan 0.000 0.472 279 G N -0.663 108.061 108.800 -0.126 0.000 2.141 279 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.242 279 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.242 279 G C -0.191 174.318 174.900 -0.652 0.000 0.982 279 G CA 0.681 45.672 45.100 -0.182 0.000 0.662 279 G HN 1.692 nan 8.290 nan 0.000 0.527 280 N N -2.715 115.264 118.700 -1.202 0.000 3.265 280 N HA 0.362 5.102 4.740 -0.000 0.000 0.235 280 N C 0.342 175.227 175.510 -1.041 0.000 1.343 280 N CA -0.173 52.155 53.050 -1.203 0.000 0.904 280 N CB 0.549 38.718 38.487 -0.531 0.000 1.492 280 N HN 0.056 nan 8.380 nan 0.000 0.504 281 K N -0.078 119.948 120.400 -0.625 0.000 1.991 281 K HA 0.009 4.329 4.320 -0.000 0.000 0.212 281 K C -1.017 175.438 176.600 -0.243 0.000 1.049 281 K CA 1.853 58.015 56.287 -0.209 0.000 0.932 281 K CB -0.949 31.570 32.500 0.033 0.000 0.717 281 K HN 0.462 nan 8.250 nan 0.000 0.441 282 P HA -0.151 nan 4.420 nan 0.000 0.216 282 P C 0.386 177.563 177.300 -0.206 0.000 1.150 282 P CA 1.429 64.405 63.100 -0.206 0.000 0.837 282 P CB -0.022 31.582 31.700 -0.160 0.000 0.786 283 D N -1.273 118.999 120.400 -0.214 0.000 2.194 283 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 283 D C 2.036 178.247 176.300 -0.148 0.000 0.964 283 D CA 0.878 54.777 54.000 -0.170 0.000 0.846 283 D CB -0.361 40.340 40.800 -0.166 0.000 0.962 283 D HN 0.107 nan 8.370 nan 0.000 0.490 284 Q N 1.088 120.784 119.800 -0.173 0.000 2.020 284 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 284 Q C 2.183 178.149 176.000 -0.056 0.000 0.982 284 Q CA 1.139 56.920 55.803 -0.036 0.000 0.838 284 Q CB -0.503 28.305 28.738 0.117 0.000 0.899 284 Q HN 0.286 nan 8.270 nan 0.000 0.423 285 I N 0.201 120.608 120.570 -0.271 0.000 2.113 285 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 285 I C 1.459 177.461 176.117 -0.191 0.000 1.064 285 I CA 1.220 62.276 61.300 -0.406 0.000 1.320 285 I CB -0.304 37.358 38.000 -0.564 0.000 1.028 285 I HN 0.164 nan 8.210 nan 0.000 0.406 289 T N 1.168 115.708 114.554 -0.022 0.000 2.635 289 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 289 T C 1.789 176.469 174.700 -0.033 0.000 1.040 289 T CA 2.242 64.318 62.100 -0.041 0.000 1.156 289 T CB -0.249 68.587 68.868 -0.054 0.000 0.863 289 T HN 0.438 nan 8.240 nan 0.000 0.430 290 A N 0.773 123.577 122.820 -0.026 0.000 1.933 290 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 290 A C 2.325 179.901 177.584 -0.012 0.000 1.175 290 A CA 1.281 53.307 52.037 -0.020 0.000 0.628 290 A CB -0.807 18.183 19.000 -0.018 0.000 0.814 290 A HN 0.545 nan 8.150 nan 0.000 0.444 291 I N -0.689 119.880 120.570 -0.002 0.000 2.226 291 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 291 I C 2.614 178.733 176.117 0.004 0.000 1.100 291 I CA 1.742 63.047 61.300 0.007 0.000 1.374 291 I CB -0.490 37.528 38.000 0.030 0.000 1.057 291 I HN 0.266 nan 8.210 nan 0.000 0.413 292 T N 0.550 115.095 114.554 -0.014 0.000 2.708 292 T HA -0.242 4.108 4.350 -0.000 0.000 0.266 292 T C 1.929 176.625 174.700 -0.007 0.000 1.037 292 T CA 1.625 63.706 62.100 -0.031 0.000 1.146 292 T CB -0.215 68.561 68.868 -0.154 0.000 0.865 292 T HN 0.328 nan 8.240 nan 0.000 0.435 293 K N 0.959 121.347 120.400 -0.021 0.000 2.059 293 K HA -0.267 4.053 4.320 -0.000 0.000 0.212 293 K C 2.239 178.835 176.600 -0.007 0.000 1.050 293 K CA 2.107 58.386 56.287 -0.013 0.000 0.927 293 K CB -0.152 32.337 32.500 -0.019 0.000 0.714 293 K HN 0.235 nan 8.250 nan 0.000 0.447 294 E N 0.816 121.010 120.200 -0.010 0.000 2.072 294 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 294 E C 2.081 178.674 176.600 -0.013 0.000 0.985 294 E CA 1.223 57.614 56.400 -0.015 0.000 0.801 294 E CB -0.225 29.461 29.700 -0.023 0.000 0.750 294 E HN 0.411 nan 8.360 nan 0.000 0.452 295 L N 0.141 121.364 121.223 -0.001 0.000 2.013 295 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 295 L C 2.500 179.370 176.870 0.000 0.000 1.073 295 L CA 1.855 56.695 54.840 0.000 0.000 0.753 295 L CB -0.856 41.222 42.059 0.032 0.000 0.890 295 L HN 0.235 nan 8.230 nan 0.000 0.432 296 T N -1.065 113.501 114.554 0.020 0.000 2.674 296 T HA -0.249 4.100 4.350 -0.000 0.000 0.265 296 T C 2.010 176.707 174.700 -0.004 0.000 1.039 296 T CA 1.318 63.427 62.100 0.014 0.000 1.150 296 T CB -0.279 68.603 68.868 0.024 0.000 0.864 296 T HN 0.239 nan 8.240 nan 0.000 0.427 297 R N 0.561 121.057 120.500 -0.007 0.000 2.139 297 R HA -0.046 4.294 4.340 -0.000 0.000 0.243 297 R C 1.955 178.244 176.300 -0.018 0.000 1.145 297 R CA 1.125 57.217 56.100 -0.012 0.000 0.976 297 R CB -0.379 29.912 30.300 -0.014 0.000 0.866 297 R HN 0.407 nan 8.270 nan 0.000 0.449 298 L N -0.599 120.611 121.223 -0.022 0.000 2.591 298 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 298 L C 1.107 177.959 176.870 -0.031 0.000 1.133 298 L CA 0.434 55.256 54.840 -0.029 0.000 0.880 298 L CB 0.098 42.135 42.059 -0.038 0.000 1.033 298 L HN 0.467 nan 8.230 nan 0.000 0.450 299 G N 0.715 109.498 108.800 -0.028 0.000 2.249 299 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 299 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 299 G C 0.332 175.204 174.900 -0.046 0.000 1.036 299 G CA 0.603 45.684 45.100 -0.032 0.000 0.824 299 G HN 0.347 nan 8.290 nan 0.000 0.504 300 S N -0.863 114.805 115.700 -0.052 0.000 2.564 300 S HA 0.533 5.003 4.470 -0.000 0.000 0.278 300 S C 1.676 176.214 174.600 -0.103 0.000 1.333 300 S CA 0.774 58.929 58.200 -0.076 0.000 1.048 300 S CB 1.013 64.165 63.200 -0.079 0.000 0.900 300 S HN 1.215 nan 8.310 nan 0.000 0.505 301 G N 2.876 111.605 108.800 -0.119 0.000 3.042 301 G HA2 0.185 4.145 3.960 -0.000 0.000 0.212 301 G HA3 0.185 4.145 3.960 -0.000 0.000 0.212 301 G C 0.134 174.892 174.900 -0.237 0.000 1.166 301 G CA -0.069 44.937 45.100 -0.158 0.000 0.767 301 G HN 0.597 nan 8.290 nan 0.000 0.546 302 V N 0.918 120.698 119.914 -0.222 0.000 2.614 302 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 302 V C 0.184 176.051 176.094 -0.378 0.000 1.049 302 V CA -0.143 61.998 62.300 -0.265 0.000 1.038 302 V CB 1.335 33.051 31.823 -0.178 0.000 0.980 302 V HN 0.173 nan 8.190 nan 0.000 0.481 303 K N 4.437 124.504 120.400 -0.555 0.000 2.221 303 K HA 0.742 5.062 4.320 -0.000 0.000 0.243 303 K C -0.648 175.812 176.600 -0.235 0.000 0.968 303 K CA -0.724 55.190 56.287 -0.623 0.000 0.846 303 K CB 2.256 34.079 32.500 -1.128 0.000 1.141 303 K HN 0.716 nan 8.250 nan 0.000 0.434 304 I N -2.042 118.603 120.570 0.125 0.000 2.740 304 I HA 0.590 4.760 4.170 -0.000 0.000 0.303 304 I C -0.917 175.274 176.117 0.124 0.000 1.044 304 I CA -1.155 60.199 61.300 0.089 0.000 1.064 304 I CB 1.979 40.039 38.000 0.101 0.000 1.249 304 I HN 0.115 nan 8.210 nan 0.000 0.433 305 V N 4.181 124.155 119.914 0.100 0.000 2.487 305 V HA 0.685 4.805 4.120 -0.000 0.000 0.298 305 V C 0.618 176.795 176.094 0.139 0.000 1.028 305 V CA -0.578 61.805 62.300 0.138 0.000 0.860 305 V CB 1.294 33.196 31.823 0.131 0.000 0.991 305 V HN 0.985 nan 8.190 nan 0.000 0.427 306 A N 2.755 125.642 122.820 0.113 0.000 2.407 306 A HA 0.576 4.896 4.320 -0.000 0.000 0.248 306 A C 0.384 177.969 177.584 0.003 0.000 1.082 306 A CA 0.405 52.465 52.037 0.038 0.000 0.785 306 A CB 0.666 19.591 19.000 -0.125 0.000 1.020 306 A HN 0.968 nan 8.150 nan 0.000 0.489 307 D N -0.085 120.311 120.400 -0.007 0.000 2.757 307 D HA 0.075 4.715 4.640 -0.000 0.000 0.142 307 D C -0.301 175.947 176.300 -0.086 0.000 1.491 307 D CA 0.154 54.141 54.000 -0.021 0.000 1.531 307 D CB -0.392 40.474 40.800 0.110 0.000 1.709 307 D HN 0.456 nan 8.370 nan 0.000 0.246 308 E N 0.103 120.277 120.200 -0.044 0.000 2.465 308 E HA 0.216 4.566 4.350 -0.000 0.000 0.260 308 E C -0.366 176.173 176.600 -0.103 0.000 0.980 308 E CA 0.815 57.086 56.400 -0.215 0.000 0.927 308 E CB -0.071 29.488 29.700 -0.235 0.000 0.934 308 E HN 0.446 nan 8.360 nan 0.000 0.459 309 W N -0.394 120.926 121.300 0.033 0.000 1.619 309 W HA -0.302 4.358 4.660 -0.000 0.000 0.250 309 W C 0.226 176.803 176.519 0.096 0.000 1.014 309 W CA -0.011 57.400 57.345 0.110 0.000 0.427 309 W CB -1.592 27.997 29.460 0.216 0.000 2.027 309 W HN 0.531 nan 8.180 nan 0.000 1.216 310 C N 2.622 121.883 119.300 -0.066 0.000 2.376 310 C HA 0.375 4.835 4.460 -0.000 0.000 0.341 310 C C 1.251 176.138 174.990 -0.171 0.000 1.106 310 C CA -0.187 58.629 59.018 -0.337 0.000 1.631 310 C CB -1.298 25.888 27.740 -0.924 0.000 1.649 310 C HN 0.276 nan 8.230 nan 0.000 0.456 311 N N 0.938 119.606 118.700 -0.054 0.000 2.591 311 N HA 0.065 4.805 4.740 -0.000 0.000 0.200 311 N C 0.976 176.459 175.510 -0.045 0.000 1.040 311 N CA 0.854 53.866 53.050 -0.063 0.000 0.911 311 N CB -0.232 38.227 38.487 -0.046 0.000 1.259 311 N HN 0.715 nan 8.380 nan 0.000 0.438 312 T N -1.827 112.723 114.554 -0.008 0.000 2.862 312 T HA 0.147 4.497 4.350 -0.000 0.000 0.276 312 T C 1.177 175.887 174.700 0.016 0.000 0.974 312 T CA -0.647 61.463 62.100 0.016 0.000 0.966 312 T CB 1.042 69.932 68.868 0.037 0.000 1.072 312 T HN 0.176 nan 8.240 nan 0.000 0.538 313 Y N 0.885 121.157 120.300 -0.047 0.000 2.114 313 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 313 Y C 2.771 178.625 175.900 -0.076 0.000 1.165 313 Y CA 2.366 60.431 58.100 -0.059 0.000 1.148 313 Y CB -0.520 37.903 38.460 -0.061 0.000 0.972 313 Y HN 0.731 nan 8.280 nan 0.000 0.504 314 Q N 0.613 120.309 119.800 -0.173 0.000 2.119 314 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 314 Q C 1.642 177.534 176.000 -0.180 0.000 0.972 314 Q CA 2.160 57.818 55.803 -0.241 0.000 0.847 314 Q CB -0.384 28.329 28.738 -0.042 0.000 0.903 314 Q HN 0.569 nan 8.270 nan 0.000 0.433 315 D N -0.295 120.071 120.400 -0.056 0.000 2.144 315 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 315 D C 1.810 178.163 176.300 0.088 0.000 0.984 315 D CA 1.089 55.140 54.000 0.084 0.000 0.834 315 D CB -0.112 40.781 40.800 0.155 0.000 0.955 315 D HN 0.357 nan 8.370 nan 0.000 0.465 316 I N 0.570 121.078 120.570 -0.102 0.000 2.252 316 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 316 I C 2.433 178.457 176.117 -0.155 0.000 1.102 316 I CA 0.496 61.731 61.300 -0.108 0.000 1.385 316 I CB -0.042 37.869 38.000 -0.148 0.000 1.064 316 I HN -0.144 nan 8.210 nan 0.000 0.414 317 V N 0.813 120.448 119.914 -0.465 0.000 2.324 317 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 317 V C 2.029 177.997 176.094 -0.209 0.000 1.060 317 V CA 2.131 64.066 62.300 -0.608 0.000 1.042 317 V CB -0.719 30.527 31.823 -0.960 0.000 0.650 317 V HN 0.428 nan 8.190 nan 0.000 0.450 318 D N -0.546 119.792 120.400 -0.104 0.000 2.117 318 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 318 D C 1.985 178.279 176.300 -0.010 0.000 0.982 318 D CA 1.219 55.188 54.000 -0.051 0.000 0.828 318 D CB -0.337 40.429 40.800 -0.058 0.000 0.967 318 D HN 0.434 nan 8.370 nan 0.000 0.464 319 F N 1.161 121.080 119.950 -0.052 0.000 2.234 319 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 319 F C 2.599 178.397 175.800 -0.002 0.000 1.087 319 F CA 0.935 58.926 58.000 -0.014 0.000 1.340 319 F CB -0.690 38.315 39.000 0.009 0.000 1.031 319 F HN -0.097 nan 8.300 nan 0.000 0.500 320 T N -0.735 113.936 114.554 0.196 0.000 2.701 320 T HA -0.159 4.191 4.350 -0.000 0.000 0.263 320 T C 1.464 176.232 174.700 0.112 0.000 1.040 320 T CA 1.601 63.796 62.100 0.160 0.000 1.147 320 T CB -0.358 68.633 68.868 0.206 0.000 0.865 320 T HN 0.089 nan 8.240 nan 0.000 0.426 321 D N 1.509 121.963 120.400 0.090 0.000 2.228 321 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 321 D C 1.989 178.305 176.300 0.026 0.000 0.988 321 D CA 1.059 55.096 54.000 0.063 0.000 0.864 321 D CB -0.295 40.527 40.800 0.037 0.000 0.928 321 D HN 0.434 nan 8.370 nan 0.000 0.469 322 A N -0.321 122.497 122.820 -0.004 0.000 2.208 322 A HA 0.378 4.698 4.320 -0.000 0.000 0.209 322 A C 1.739 179.311 177.584 -0.020 0.000 1.161 322 A CA 0.964 52.980 52.037 -0.035 0.000 0.782 322 A CB -0.247 18.691 19.000 -0.103 0.000 0.816 322 A HN 0.230 nan 8.150 nan 0.000 0.477 323 G N 0.195 109.001 108.800 0.009 0.000 2.246 323 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 323 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 323 G C 0.908 175.790 174.900 -0.030 0.000 1.055 323 G CA 1.077 46.177 45.100 -0.001 0.000 0.851 323 G HN 1.282 nan 8.290 nan 0.000 0.500 324 S N -1.965 113.734 115.700 -0.001 0.000 2.453 324 S HA 0.286 4.756 4.470 -0.000 0.000 0.231 324 S C 1.343 175.930 174.600 -0.022 0.000 1.005 324 S CA 1.322 59.520 58.200 -0.003 0.000 0.949 324 S CB -0.410 62.813 63.200 0.038 0.000 0.774 324 S HN 2.089 nan 8.310 nan 0.000 0.510 325 C N -1.034 118.227 119.300 -0.064 0.000 3.216 325 C HA 0.583 5.043 4.460 -0.000 0.000 0.346 325 C C -0.355 174.508 174.990 -0.211 0.000 1.384 325 C CA -1.403 57.519 59.018 -0.160 0.000 1.208 325 C CB 0.232 27.995 27.740 0.040 0.000 1.483 325 C HN 0.407 nan 8.230 nan 0.000 0.453 329 Q N 3.214 123.057 119.800 0.073 0.000 2.307 329 Q HA 0.582 4.922 4.340 -0.000 0.000 0.259 329 Q C -0.683 175.209 176.000 -0.180 0.000 0.998 329 Q CA -0.531 55.214 55.803 -0.096 0.000 0.923 329 Q CB 1.068 29.736 28.738 -0.117 0.000 1.196 329 Q HN 0.812 nan 8.270 nan 0.000 0.416 330 I N 5.090 125.537 120.570 -0.205 0.000 2.278 330 I HA 0.122 4.292 4.170 -0.000 0.000 0.296 330 I C 0.257 176.254 176.117 -0.200 0.000 1.121 330 I CA -0.091 61.123 61.300 -0.143 0.000 1.267 330 I CB 0.359 38.320 38.000 -0.065 0.000 1.447 330 I HN 0.403 nan 8.210 nan 0.000 0.509 331 K N 5.544 125.835 120.400 -0.182 0.000 2.183 331 K HA 0.092 4.412 4.320 -0.000 0.000 0.272 331 K C 1.500 177.990 176.600 -0.184 0.000 1.113 331 K CA -0.087 56.089 56.287 -0.185 0.000 0.949 331 K CB 0.527 32.940 32.500 -0.146 0.000 1.365 331 K HN 0.745 nan 8.250 nan 0.000 0.420 332 T N 1.181 115.632 114.554 -0.172 0.000 2.653 332 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 332 T C -1.132 173.273 174.700 -0.491 0.000 1.037 332 T CA 1.148 63.141 62.100 -0.178 0.000 1.159 332 T CB -1.104 67.771 68.868 0.011 0.000 0.859 332 T HN 0.442 nan 8.240 nan 0.000 0.449 333 P HA 0.065 nan 4.420 nan 0.000 0.221 333 P C 1.024 178.020 177.300 -0.507 0.000 1.150 333 P CA 1.008 63.431 63.100 -1.128 0.000 0.800 333 P CB -0.161 31.088 31.700 -0.751 0.000 0.787 334 D N -1.169 119.052 120.400 -0.299 0.000 2.363 334 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 334 D C 1.423 177.650 176.300 -0.121 0.000 0.994 334 D CA 0.621 54.517 54.000 -0.172 0.000 0.890 334 D CB -0.119 40.605 40.800 -0.128 0.000 0.906 334 D HN 0.174 nan 8.370 nan 0.000 0.530 335 L N -0.187 120.963 121.223 -0.122 0.000 2.554 335 L HA 0.155 4.495 4.340 -0.000 0.000 0.226 335 L C 1.709 178.575 176.870 -0.007 0.000 1.137 335 L CA 0.566 55.381 54.840 -0.042 0.000 0.863 335 L CB -0.386 41.665 42.059 -0.013 0.000 0.985 335 L HN 0.087 nan 8.230 nan 0.000 0.451 336 G N -0.696 108.098 108.800 -0.010 0.000 2.527 336 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.262 336 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.262 336 G C 0.526 175.555 174.900 0.214 0.000 1.153 336 G CA -0.439 44.712 45.100 0.085 0.000 0.954 336 G HN 0.583 nan 8.290 nan 0.000 0.552 337 G N 0.329 109.281 108.800 0.255 0.000 2.321 337 G HA2 0.494 4.454 3.960 -0.000 0.000 0.237 337 G HA3 0.494 4.454 3.960 -0.000 0.000 0.237 337 G C 1.456 176.584 174.900 0.379 0.000 1.282 337 G CA 0.512 45.853 45.100 0.402 0.000 0.886 337 G HN 1.638 nan 8.290 nan 0.000 0.528 338 I N 0.761 121.609 120.570 0.464 0.000 3.001 338 I HA -0.113 4.057 4.170 -0.000 0.000 0.268 338 I C 2.170 178.504 176.117 0.361 0.000 1.267 338 I CA 0.876 62.390 61.300 0.358 0.000 1.472 338 I CB -0.449 37.719 38.000 0.280 0.000 1.089 338 I HN 0.691 nan 8.210 nan 0.000 0.468 339 H N 1.561 120.864 119.070 0.388 0.000 2.422 339 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 339 H C 1.310 176.806 175.328 0.281 0.000 1.098 339 H CA 1.664 57.986 56.048 0.457 0.000 1.315 339 H CB -1.223 28.814 29.762 0.459 0.000 1.382 339 H HN 0.435 nan 8.280 nan 0.000 0.523 340 N N 1.208 119.694 118.700 -0.357 0.000 2.205 340 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 340 N C 2.244 177.751 175.510 -0.006 0.000 1.015 340 N CA 1.347 54.245 53.050 -0.253 0.000 0.862 340 N CB -0.111 38.234 38.487 -0.236 0.000 0.986 340 N HN 0.445 nan 8.380 nan 0.000 0.429 341 I N 0.569 121.161 120.570 0.035 0.000 2.142 341 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 341 I C 2.211 178.338 176.117 0.016 0.000 1.078 341 I CA 0.785 62.114 61.300 0.048 0.000 1.343 341 I CB -0.421 37.611 38.000 0.054 0.000 1.046 341 I HN -0.117 nan 8.210 nan 0.000 0.405 342 V N 0.912 120.781 119.914 -0.074 0.000 2.255 342 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 342 V C 2.161 178.219 176.094 -0.060 0.000 1.051 342 V CA 2.144 64.289 62.300 -0.258 0.000 1.018 342 V CB -0.760 30.527 31.823 -0.893 0.000 0.641 342 V HN 0.404 nan 8.190 nan 0.000 0.445 343 D N 0.419 120.877 120.400 0.096 0.000 2.133 343 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 343 D C 2.185 178.704 176.300 0.365 0.000 0.997 343 D CA 1.871 55.997 54.000 0.211 0.000 0.840 343 D CB -0.336 40.424 40.800 -0.066 0.000 0.947 343 D HN 0.480 nan 8.370 nan 0.000 0.452 344 A N 0.467 123.507 122.820 0.367 0.000 1.897 344 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 344 A C 2.560 180.300 177.584 0.260 0.000 1.181 344 A CA 1.020 53.289 52.037 0.386 0.000 0.620 344 A CB -0.637 18.528 19.000 0.275 0.000 0.821 344 A HN 0.144 nan 8.150 nan 0.000 0.443 345 V N 0.320 120.336 119.914 0.169 0.000 2.343 345 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 345 V C 2.549 178.742 176.094 0.165 0.000 1.051 345 V CA 1.842 64.222 62.300 0.134 0.000 1.036 345 V CB -0.751 31.113 31.823 0.068 0.000 0.654 345 V HN 0.551 nan 8.190 nan 0.000 0.451 346 L N -1.491 119.841 121.223 0.182 0.000 2.056 346 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 346 L C 2.473 179.504 176.870 0.270 0.000 1.078 346 L CA 2.030 56.988 54.840 0.196 0.000 0.749 346 L CB -0.674 41.512 42.059 0.212 0.000 0.901 346 L HN 0.365 nan 8.230 nan 0.000 0.433 347 Y N 0.126 120.584 120.300 0.263 0.000 2.128 347 Y HA -0.336 4.214 4.550 -0.000 0.000 0.284 347 Y C 2.794 178.887 175.900 0.322 0.000 1.154 347 Y CA 1.871 60.167 58.100 0.327 0.000 1.149 347 Y CB -0.325 38.268 38.460 0.221 0.000 0.976 347 Y HN 0.177 nan 8.280 nan 0.000 0.505 348 C N 0.558 120.076 119.300 0.364 0.000 2.413 348 C HA -0.205 4.255 4.460 -0.000 0.000 0.276 348 C C 2.458 177.557 174.990 0.182 0.000 1.236 348 C CA 1.456 60.627 59.018 0.254 0.000 1.735 348 C CB -1.342 26.519 27.740 0.201 0.000 2.031 348 C HN 0.622 nan 8.230 nan 0.000 0.474 349 N N 0.802 119.594 118.700 0.153 0.000 2.166 349 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 349 N C 1.697 177.233 175.510 0.044 0.000 1.019 349 N CA 1.079 54.187 53.050 0.096 0.000 0.856 349 N CB -0.475 38.063 38.487 0.085 0.000 0.993 349 N HN 0.612 nan 8.380 nan 0.000 0.426 350 K N 0.014 120.424 120.400 0.017 0.000 2.097 350 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 350 K C 0.486 176.893 176.600 -0.322 0.000 1.050 350 K CA 1.212 57.394 56.287 -0.175 0.000 0.938 350 K CB 0.002 32.316 32.500 -0.311 0.000 0.718 350 K HN 0.316 nan 8.250 nan 0.000 0.442 351 H N -0.825 118.162 119.070 -0.137 0.000 2.505 351 H HA 0.297 4.853 4.556 -0.000 0.000 0.289 351 H C 0.261 175.571 175.328 -0.030 0.000 1.052 351 H CA 0.249 56.221 56.048 -0.126 0.000 1.156 351 H CB 0.942 30.551 29.762 -0.255 0.000 1.507 351 H HN 0.473 nan 8.280 nan 0.000 0.548 355 A N 2.673 125.587 122.820 0.158 0.000 2.260 355 A HA 0.489 4.809 4.320 -0.000 0.000 0.308 355 A C -1.360 176.354 177.584 0.217 0.000 1.254 355 A CA -0.377 51.760 52.037 0.166 0.000 0.874 355 A CB 0.295 19.376 19.000 0.136 0.000 1.153 355 A HN 0.517 nan 8.150 nan 0.000 0.527 356 Y N 2.640 122.986 120.300 0.075 0.000 2.402 356 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 356 Y C 0.048 175.995 175.900 0.079 0.000 0.960 356 Y CA -1.119 57.027 58.100 0.077 0.000 1.228 356 Y CB 0.957 39.478 38.460 0.102 0.000 1.120 356 Y HN 0.707 nan 8.280 nan 0.000 0.491 357 Q N 5.380 125.281 119.800 0.168 0.000 2.423 357 Q HA 0.394 4.734 4.340 -0.000 0.000 0.235 357 Q C 0.086 176.021 176.000 -0.108 0.000 1.100 357 Q CA 0.063 55.862 55.803 -0.007 0.000 0.908 357 Q CB 0.333 29.109 28.738 0.063 0.000 1.312 357 Q HN 1.087 nan 8.270 nan 0.000 0.497 358 G N 1.813 110.332 108.800 -0.468 0.000 3.434 358 G HA2 0.773 4.733 3.960 -0.000 0.000 0.192 358 G HA3 0.773 4.733 3.960 -0.000 0.000 0.192 358 G C 0.159 174.962 174.900 -0.162 0.000 1.704 358 G CA 0.199 45.017 45.100 -0.471 0.000 0.936 358 G HN 0.861 nan 8.290 nan 0.000 0.623 359 G N -2.285 106.424 108.800 -0.153 0.000 2.247 359 G HA2 0.445 4.405 3.960 -0.000 0.000 0.229 359 G HA3 0.445 4.405 3.960 -0.000 0.000 0.229 359 G C -0.730 174.130 174.900 -0.067 0.000 1.345 359 G CA 0.645 45.692 45.100 -0.087 0.000 1.100 359 G HN 1.373 nan 8.290 nan 0.000 0.473 360 T N -1.380 113.145 114.554 -0.050 0.000 2.916 360 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 360 T C 1.618 176.278 174.700 -0.067 0.000 1.119 360 T CA 0.769 62.833 62.100 -0.061 0.000 1.008 360 T CB 0.766 69.609 68.868 -0.041 0.000 1.129 360 T HN 1.891 nan 8.240 nan 0.000 0.480 361 C N 2.787 122.012 119.300 -0.126 0.000 2.422 361 C HA 0.120 4.580 4.460 -0.000 0.000 0.286 361 C C 1.764 176.736 174.990 -0.030 0.000 1.412 361 C CA 0.735 59.664 59.018 -0.150 0.000 1.786 361 C CB -1.720 25.796 27.740 -0.375 0.000 1.835 361 C HN 0.816 nan 8.230 nan 0.000 0.533 362 N N 1.757 120.464 118.700 0.012 0.000 2.313 362 N HA 0.089 4.829 4.740 -0.000 0.000 0.207 362 N C 0.664 176.190 175.510 0.027 0.000 1.141 362 N CA -0.058 53.020 53.050 0.047 0.000 0.830 362 N CB -0.094 38.429 38.487 0.059 0.000 1.008 362 N HN 0.888 nan 8.380 nan 0.000 0.481 363 E N -1.792 118.429 120.200 0.036 0.000 3.362 363 E HA 0.387 4.737 4.350 -0.000 0.000 0.253 363 E C -0.169 176.456 176.600 0.043 0.000 0.962 363 E CA -0.735 55.707 56.400 0.070 0.000 1.399 363 E CB 0.188 29.970 29.700 0.136 0.000 1.668 363 E HN 0.080 nan 8.360 nan 0.000 0.563 364 T N -2.934 111.646 114.554 0.045 0.000 2.858 364 T HA 0.151 4.501 4.350 -0.000 0.000 0.285 364 T C 1.016 175.720 174.700 0.006 0.000 1.052 364 T CA -0.328 61.782 62.100 0.017 0.000 1.009 364 T CB 1.529 70.404 68.868 0.011 0.000 1.241 364 T HN 0.646 nan 8.240 nan 0.000 0.542 365 E N 1.005 121.202 120.200 -0.004 0.000 2.058 365 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 365 E C 1.855 178.445 176.600 -0.016 0.000 0.997 365 E CA 1.554 57.949 56.400 -0.010 0.000 0.801 365 E CB -0.752 28.941 29.700 -0.012 0.000 0.746 365 E HN 0.801 nan 8.360 nan 0.000 0.450 366 I N 2.251 122.805 120.570 -0.027 0.000 2.179 366 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 366 I C 2.959 179.033 176.117 -0.072 0.000 1.088 366 I CA 1.726 62.995 61.300 -0.051 0.000 1.357 366 I CB -0.545 37.419 38.000 -0.061 0.000 1.051 366 I HN 0.225 nan 8.210 nan 0.000 0.409 367 S N 1.405 117.057 115.700 -0.080 0.000 2.368 367 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 367 S C 2.241 176.822 174.600 -0.031 0.000 1.030 367 S CA 0.907 59.030 58.200 -0.128 0.000 0.999 367 S CB -0.586 62.550 63.200 -0.107 0.000 0.844 367 S HN 0.403 nan 8.310 nan 0.000 0.459 368 A N 2.396 125.223 122.820 0.012 0.000 1.873 368 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 368 A C 2.358 179.958 177.584 0.027 0.000 1.186 368 A CA 1.494 53.550 52.037 0.031 0.000 0.616 368 A CB -0.813 18.201 19.000 0.023 0.000 0.823 368 A HN 0.591 nan 8.150 nan 0.000 0.442 369 R N -0.780 119.729 120.500 0.015 0.000 2.096 369 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 369 R C 2.079 178.428 176.300 0.082 0.000 1.127 369 R CA 2.013 58.138 56.100 0.042 0.000 0.968 369 R CB -0.528 29.785 30.300 0.022 0.000 0.861 369 R HN 0.506 nan 8.270 nan 0.000 0.440 370 T N -0.073 114.482 114.554 0.002 0.000 2.737 370 T HA -0.161 4.189 4.350 -0.000 0.000 0.265 370 T C 1.968 176.687 174.700 0.032 0.000 1.038 370 T CA 1.397 63.480 62.100 -0.028 0.000 1.144 370 T CB -0.407 68.387 68.868 -0.122 0.000 0.866 370 T HN 0.384 nan 8.240 nan 0.000 0.434 371 C N 1.263 120.582 119.300 0.031 0.000 2.403 371 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 371 C C 2.836 177.856 174.990 0.051 0.000 1.269 371 C CA 0.158 59.209 59.018 0.055 0.000 1.774 371 C CB -1.313 26.475 27.740 0.080 0.000 1.993 371 C HN 0.371 nan 8.230 nan 0.000 0.496 372 V N -0.140 119.807 119.914 0.054 0.000 2.407 372 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 372 V C 2.390 178.444 176.094 -0.067 0.000 1.055 372 V CA 1.943 64.240 62.300 -0.005 0.000 1.049 372 V CB -0.810 30.995 31.823 -0.030 0.000 0.662 372 V HN 0.654 nan 8.190 nan 0.000 0.455 373 H N -0.796 118.243 119.070 -0.052 0.000 2.363 373 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 373 H C 2.425 177.708 175.328 -0.075 0.000 1.074 373 H CA 1.757 57.765 56.048 -0.066 0.000 1.354 373 H CB -0.050 29.662 29.762 -0.083 0.000 1.397 373 H HN 0.313 nan 8.280 nan 0.000 0.516 374 V N 1.233 121.170 119.914 0.039 0.000 2.332 374 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 374 V C 2.773 178.841 176.094 -0.042 0.000 1.055 374 V CA 1.715 63.995 62.300 -0.033 0.000 1.038 374 V CB -0.864 30.947 31.823 -0.019 0.000 0.651 374 V HN 0.465 nan 8.190 nan 0.000 0.450 375 A N -0.553 122.256 122.820 -0.018 0.000 1.874 375 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 375 A C 2.178 179.744 177.584 -0.029 0.000 1.189 375 A CA 1.282 53.312 52.037 -0.012 0.000 0.615 375 A CB -0.489 18.519 19.000 0.012 0.000 0.830 375 A HN 0.466 nan 8.150 nan 0.000 0.443 376 L N -0.546 120.642 121.223 -0.057 0.000 2.127 376 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 376 L C 3.034 179.877 176.870 -0.045 0.000 1.089 376 L CA 1.095 55.895 54.840 -0.068 0.000 0.757 376 L CB -0.484 41.499 42.059 -0.128 0.000 0.899 376 L HN 0.477 nan 8.230 nan 0.000 0.434 377 A N -0.292 122.500 122.820 -0.046 0.000 1.854 377 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 377 A C 2.428 179.985 177.584 -0.045 0.000 1.192 377 A CA 1.540 53.552 52.037 -0.042 0.000 0.611 377 A CB -0.625 18.335 19.000 -0.067 0.000 0.832 377 A HN 0.369 nan 8.150 nan 0.000 0.442 378 A N -2.080 120.699 122.820 -0.068 0.000 2.021 378 A HA 0.232 4.552 4.320 -0.000 0.000 0.216 378 A C 0.858 178.439 177.584 -0.006 0.000 1.163 378 A CA 0.623 52.624 52.037 -0.061 0.000 0.676 378 A CB -0.026 18.914 19.000 -0.100 0.000 0.818 378 A HN 0.417 nan 8.150 nan 0.000 0.453 379 R N -1.812 118.690 120.500 0.003 0.000 3.096 379 R HA -0.092 4.248 4.340 -0.000 0.000 0.261 379 R C -2.756 173.570 176.300 0.044 0.000 0.988 379 R CA 0.711 56.824 56.100 0.023 0.000 0.661 379 R CB -3.135 27.180 30.300 0.025 0.000 1.274 379 R HN 0.482 nan 8.270 nan 0.000 0.416 385 I N 5.522 126.130 120.570 0.063 0.000 2.533 385 I HA 0.386 4.556 4.170 -0.000 0.000 0.284 385 I C 0.084 176.191 176.117 -0.016 0.000 1.109 385 I CA 0.353 61.673 61.300 0.035 0.000 1.412 385 I CB 0.239 38.277 38.000 0.064 0.000 1.396 385 I HN 0.675 nan 8.210 nan 0.000 0.543 386 K N 7.140 127.532 120.400 -0.014 0.000 2.615 386 K HA 0.608 4.928 4.320 -0.000 0.000 0.291 386 K C -3.234 173.353 176.600 -0.022 0.000 1.017 386 K CA -1.465 54.804 56.287 -0.030 0.000 0.882 386 K CB 1.893 34.384 32.500 -0.015 0.000 1.522 386 K HN 0.084 nan 8.250 nan 0.000 0.412 387 P HA 0.436 nan 4.420 nan 0.000 0.317 387 P C -0.003 177.267 177.300 -0.050 0.000 1.307 387 P CA 0.361 63.443 63.100 -0.030 0.000 0.749 387 P CB 0.589 32.286 31.700 -0.005 0.000 1.377 391 F N 1.328 121.233 119.950 -0.076 0.000 2.571 391 F HA -0.402 4.125 4.527 -0.000 0.000 0.671 391 F C 1.341 177.110 175.800 -0.052 0.000 0.488 391 F CA 2.897 60.851 58.000 -0.076 0.000 0.731 391 F CB -1.071 37.885 39.000 -0.073 0.000 1.619 391 F HN 0.189 nan 8.300 nan 0.000 0.262 392 D N 0.905 121.077 120.400 -0.380 0.000 2.104 392 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 392 D C 1.719 177.795 176.300 -0.374 0.000 0.994 392 D CA 2.134 55.843 54.000 -0.486 0.000 0.830 392 D CB -0.403 40.310 40.800 -0.145 0.000 0.959 392 D HN 0.664 nan 8.370 nan 0.000 0.452 393 E N 0.728 120.802 120.200 -0.210 0.000 2.058 393 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 393 E C 2.269 178.776 176.600 -0.154 0.000 0.997 393 E CA 1.243 57.559 56.400 -0.140 0.000 0.801 393 E CB -0.703 28.950 29.700 -0.079 0.000 0.746 393 E HN 0.324 nan 8.360 nan 0.000 0.450 394 G N 0.897 109.591 108.800 -0.177 0.000 2.469 394 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 394 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 394 G C 1.558 176.358 174.900 -0.166 0.000 1.150 394 G CA 1.004 46.017 45.100 -0.145 0.000 0.763 394 G HN 0.201 nan 8.290 nan 0.000 0.561 395 L N 0.960 121.978 121.223 -0.342 0.000 2.044 395 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 395 L C 2.384 179.198 176.870 -0.094 0.000 1.075 395 L CA 2.040 56.715 54.840 -0.275 0.000 0.747 395 L CB -0.649 41.057 42.059 -0.587 0.000 0.903 395 L HN 0.216 nan 8.230 nan 0.000 0.435 396 N N 0.499 119.116 118.700 -0.138 0.000 2.037 396 N HA -0.271 4.469 4.740 -0.000 0.000 0.196 396 N C 1.856 177.367 175.510 0.003 0.000 1.034 396 N CA 2.538 55.562 53.050 -0.043 0.000 0.861 396 N CB -0.361 38.082 38.487 -0.073 0.000 1.039 396 N HN 0.524 nan 8.380 nan 0.000 0.427 397 I N -0.197 120.359 120.570 -0.023 0.000 2.142 397 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 397 I C 2.239 178.364 176.117 0.013 0.000 1.078 397 I CA 0.918 62.213 61.300 -0.008 0.000 1.343 397 I CB -0.193 37.796 38.000 -0.019 0.000 1.046 397 I HN -0.014 nan 8.210 nan 0.000 0.405 398 V N 0.041 119.971 119.914 0.027 0.000 2.302 398 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 398 V C 2.169 178.301 176.094 0.063 0.000 1.036 398 V CA 1.629 63.955 62.300 0.044 0.000 1.020 398 V CB -0.651 31.209 31.823 0.061 0.000 0.657 398 V HN 0.323 nan 8.190 nan 0.000 0.453 399 F N 2.149 122.076 119.950 -0.038 0.000 2.075 399 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 399 F C 2.317 178.099 175.800 -0.031 0.000 1.113 399 F CA 2.157 60.140 58.000 -0.028 0.000 1.218 399 F CB -0.339 38.643 39.000 -0.030 0.000 0.984 399 F HN 0.202 nan 8.300 nan 0.000 0.472 400 N N 0.363 119.094 118.700 0.052 0.000 2.188 400 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 400 N C 0.878 176.328 175.510 -0.099 0.000 1.018 400 N CA 0.867 53.893 53.050 -0.039 0.000 0.858 400 N CB -0.627 37.886 38.487 0.044 0.000 0.989 400 N HN 0.405 nan 8.380 nan 0.000 0.426 404 R N 0.798 121.209 120.500 -0.149 0.000 2.120 404 R HA 0.067 4.407 4.340 -0.000 0.000 0.234 404 R C 1.266 177.516 176.300 -0.084 0.000 1.123 404 R CA 1.862 57.909 56.100 -0.088 0.000 0.975 404 R CB -0.169 30.098 30.300 -0.055 0.000 0.866 404 R HN 0.135 nan 8.270 nan 0.000 0.446 405 T N 0.910 115.390 114.554 -0.123 0.000 2.937 405 T HA 0.056 4.406 4.350 -0.000 0.000 0.260 405 T C 1.867 176.500 174.700 -0.110 0.000 1.051 405 T CA 0.634 62.658 62.100 -0.128 0.000 1.141 405 T CB 0.043 68.740 68.868 -0.284 0.000 0.879 405 T HN 0.114 nan 8.240 nan 0.000 0.459 406 I N 1.458 121.953 120.570 -0.124 0.000 2.179 406 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 406 I C 2.923 179.000 176.117 -0.067 0.000 1.088 406 I CA 1.077 62.319 61.300 -0.096 0.000 1.357 406 I CB -0.441 37.494 38.000 -0.108 0.000 1.051 406 I HN 0.190 nan 8.210 nan 0.000 0.409 407 A N 0.958 123.738 122.820 -0.068 0.000 1.908 407 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 407 A C 2.301 179.866 177.584 -0.032 0.000 1.181 407 A CA 1.483 53.493 52.037 -0.045 0.000 0.627 407 A CB -0.880 18.094 19.000 -0.043 0.000 0.818 407 A HN 0.373 nan 8.150 nan 0.000 0.445 408 L N -0.831 120.373 121.223 -0.031 0.000 2.017 408 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 408 L C 2.579 179.441 176.870 -0.013 0.000 1.073 408 L CA 1.216 56.046 54.840 -0.016 0.000 0.745 408 L CB -0.527 41.529 42.059 -0.006 0.000 0.894 408 L HN 0.375 nan 8.230 nan 0.000 0.432 409 L N -0.780 120.431 121.223 -0.020 0.000 2.127 409 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 409 L C 2.485 179.348 176.870 -0.011 0.000 1.089 409 L CA 1.226 56.058 54.840 -0.014 0.000 0.757 409 L CB -0.371 41.674 42.059 -0.023 0.000 0.899 409 L HN 0.358 nan 8.230 nan 0.000 0.434 410 Q N -1.228 118.562 119.800 -0.016 0.000 2.435 410 Q HA -0.031 4.309 4.340 -0.000 0.000 0.207 410 Q C 0.984 176.979 176.000 -0.008 0.000 0.956 410 Q CA 0.248 56.044 55.803 -0.012 0.000 0.917 410 Q CB 0.117 28.845 28.738 -0.017 0.000 0.997 410 Q HN 0.380 nan 8.270 nan 0.000 0.497 411 T N 0.000 114.550 114.554 -0.007 0.000 3.816 411 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 411 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 411 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 411 T HN 0.000 nan 8.240 nan 0.000 0.658