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 2hft_1_A DATA FIRST_RESID 1 DATA SEQUENCE SGTTNTVAAY NLTWKSTNFK TILEWEPKPV NQVYTVQIST KSGDWKSKCF DATA SEQUENCE YTTDTECDLT DEIVKDVKQT YLARVFSYPA GNVESTXXXX EPLYENSPEF DATA SEQUENCE TPYLETNLGQ PTIQSFEQVG TKVNVTVEDE RTLVRRNNTF LSLRDVFGKD DATA SEQUENCE LIYTLYYWKS XXSGKKTAKT NTNEFLIDVD KGENYcFSVQ AVIPSRTVNR DATA SEQUENCE KSTDSPVEcM G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 2 G N 2.927 111.717 108.800 -0.017 0.000 2.970 2 G HA2 0.282 4.243 3.960 0.002 0.000 0.249 2 G HA3 0.282 4.243 3.960 0.002 0.000 0.249 2 G C 0.157 175.051 174.900 -0.009 0.000 1.113 2 G CA 0.199 45.287 45.100 -0.020 0.000 1.119 2 G HN 2.434 nan 8.290 nan 0.000 0.552 3 T N -2.916 111.638 114.554 -0.000 0.000 0.541 3 T HA 0.094 4.445 4.350 0.002 0.000 0.774 3 T C 1.358 176.062 174.700 0.006 0.000 0.992 3 T CA 1.715 63.819 62.100 0.006 0.000 4.077 3 T CB -1.130 67.744 68.868 0.010 0.000 2.303 3 T HN 2.232 nan 8.240 nan 0.000 0.398 4 T N -1.569 112.991 114.554 0.010 0.000 2.990 4 T HA 0.260 4.611 4.350 0.002 0.000 0.249 4 T C 1.573 176.281 174.700 0.013 0.000 1.039 4 T CA 0.545 62.650 62.100 0.009 0.000 1.036 4 T CB 0.090 68.964 68.868 0.009 0.000 0.994 4 T HN 0.665 nan 8.240 nan 0.000 0.489 5 N N 2.004 120.714 118.700 0.017 0.000 2.387 5 N HA 0.081 4.822 4.740 0.002 0.000 0.176 5 N C 0.898 176.420 175.510 0.021 0.000 1.022 5 N CA 1.150 54.212 53.050 0.019 0.000 0.883 5 N CB 0.386 38.887 38.487 0.024 0.000 1.019 5 N HN 0.675 nan 8.380 nan 0.000 0.435 6 T N -0.985 113.582 114.554 0.021 0.000 2.929 6 T HA 0.632 4.983 4.350 0.002 0.000 0.284 6 T C -0.121 174.599 174.700 0.033 0.000 1.014 6 T CA -0.664 61.450 62.100 0.023 0.000 1.051 6 T CB 2.330 71.206 68.868 0.014 0.000 1.028 6 T HN -0.253 nan 8.240 nan 0.000 0.485 7 V N 1.654 121.605 119.914 0.062 0.000 2.487 7 V HA 0.698 4.819 4.120 0.002 0.000 0.298 7 V C 0.611 176.784 176.094 0.131 0.000 1.028 7 V CA -1.245 61.110 62.300 0.092 0.000 0.860 7 V CB 1.296 33.202 31.823 0.138 0.000 0.991 7 V HN 1.333 nan 8.190 nan 0.000 0.427 8 A N 3.717 126.589 122.820 0.086 0.000 2.477 8 A HA 0.699 5.020 4.320 0.002 0.000 0.246 8 A C 0.757 178.451 177.584 0.182 0.000 1.078 8 A CA 0.408 52.487 52.037 0.070 0.000 0.770 8 A CB 0.274 19.259 19.000 -0.025 0.000 1.011 8 A HN 1.460 nan 8.150 nan 0.000 0.494 9 A N 1.621 124.512 122.820 0.117 0.000 2.425 9 A HA 0.583 4.904 4.320 0.002 0.000 0.242 9 A C -0.124 177.553 177.584 0.154 0.000 1.077 9 A CA 0.405 52.496 52.037 0.090 0.000 0.781 9 A CB -0.126 18.706 19.000 -0.280 0.000 1.020 9 A HN 1.740 nan 8.150 nan 0.000 0.494 10 Y N -1.943 118.374 120.300 0.028 0.000 2.689 10 Y HA 0.605 5.156 4.550 0.001 0.000 0.333 10 Y C -0.049 175.869 175.900 0.030 0.000 1.190 10 Y CA -1.752 56.351 58.100 0.006 0.000 1.063 10 Y CB 0.635 39.097 38.460 0.003 0.000 1.294 10 Y HN 0.625 nan 8.280 nan 0.000 0.466 11 N N -0.123 118.643 118.700 0.110 0.000 2.758 11 N HA -0.165 4.576 4.740 0.002 0.000 0.248 11 N C -1.450 174.044 175.510 -0.028 0.000 1.076 11 N CA 0.669 53.735 53.050 0.027 0.000 0.696 11 N CB -1.301 37.170 38.487 -0.026 0.000 0.979 11 N HN 0.699 nan 8.380 nan 0.000 0.550 12 L N 0.513 121.722 121.223 -0.023 0.000 2.534 12 L HA 0.143 4.484 4.340 0.002 0.000 0.271 12 L C 0.873 177.676 176.870 -0.111 0.000 1.178 12 L CA 1.120 55.912 54.840 -0.081 0.000 0.907 12 L CB 0.432 42.406 42.059 -0.142 0.000 1.164 12 L HN 0.081 nan 8.230 nan 0.000 0.482 13 T N 1.923 116.381 114.554 -0.160 0.000 2.921 13 T HA 0.363 4.714 4.350 0.002 0.000 0.297 13 T C -0.984 173.608 174.700 -0.180 0.000 1.013 13 T CA -0.540 61.496 62.100 -0.107 0.000 0.990 13 T CB 0.675 69.519 68.868 -0.040 0.000 1.023 13 T HN 0.295 nan 8.240 nan 0.000 0.447 14 W N 3.146 124.400 121.300 -0.075 0.000 2.338 14 W HA 0.492 5.153 4.660 0.002 0.000 0.307 14 W C 0.388 176.804 176.519 -0.171 0.000 1.167 14 W CA -0.849 56.369 57.345 -0.211 0.000 1.208 14 W CB 0.800 30.015 29.460 -0.408 0.000 1.228 14 W HN 0.066 nan 8.180 nan 0.000 0.499 15 K N 3.101 123.543 120.400 0.070 0.000 2.339 15 K HA 0.494 4.815 4.320 0.002 0.000 0.264 15 K C -0.805 175.807 176.600 0.020 0.000 0.986 15 K CA -0.658 55.650 56.287 0.034 0.000 0.866 15 K CB 1.821 34.322 32.500 0.001 0.000 1.103 15 K HN 0.318 nan 8.250 nan 0.000 0.441 16 S N 1.677 117.397 115.700 0.034 0.000 2.614 16 S HA 0.599 5.070 4.470 0.002 0.000 0.275 16 S C -1.363 173.260 174.600 0.038 0.000 1.161 16 S CA -0.382 57.845 58.200 0.045 0.000 0.969 16 S CB 1.052 64.308 63.200 0.093 0.000 1.059 16 S HN 0.436 nan 8.310 nan 0.000 0.482 17 T N 4.377 118.942 114.554 0.019 0.000 2.991 17 T HA 0.420 4.770 4.350 0.002 0.000 0.303 17 T C -0.538 174.161 174.700 -0.001 0.000 1.015 17 T CA -0.685 61.414 62.100 -0.003 0.000 1.007 17 T CB 1.111 69.988 68.868 0.015 0.000 1.034 17 T HN 0.724 nan 8.240 nan 0.000 0.446 18 N N 1.679 120.353 118.700 -0.044 0.000 2.710 18 N HA -0.205 4.535 4.740 0.002 0.000 0.249 18 N C 0.193 175.809 175.510 0.176 0.000 1.059 18 N CA 0.937 54.016 53.050 0.048 0.000 0.720 18 N CB -1.433 37.128 38.487 0.124 0.000 0.983 18 N HN 0.835 nan 8.380 nan 0.000 0.544 19 F N -3.555 116.457 119.950 0.103 0.000 2.705 19 F HA -0.312 4.216 4.527 0.001 0.000 0.413 19 F C 1.005 176.853 175.800 0.080 0.000 0.588 19 F CA 1.482 59.539 58.000 0.094 0.000 1.187 19 F CB -1.187 37.843 39.000 0.049 0.000 1.737 19 F HN 0.205 nan 8.300 nan 0.000 0.285 20 K N 1.972 122.472 120.400 0.167 0.000 2.349 20 K HA 0.406 4.727 4.320 0.002 0.000 0.289 20 K C -0.376 176.279 176.600 0.092 0.000 1.064 20 K CA 0.441 56.794 56.287 0.111 0.000 0.947 20 K CB 0.590 33.130 32.500 0.067 0.000 1.007 20 K HN 0.092 nan 8.250 nan 0.000 0.478 21 T N 5.545 120.157 114.554 0.096 0.000 2.841 21 T HA 0.468 4.819 4.350 0.002 0.000 0.285 21 T C -0.421 174.328 174.700 0.081 0.000 0.991 21 T CA -0.606 61.540 62.100 0.076 0.000 0.966 21 T CB 0.671 69.589 68.868 0.084 0.000 0.962 21 T HN 0.459 nan 8.240 nan 0.000 0.438 22 I N 3.241 123.847 120.570 0.059 0.000 2.498 22 I HA 0.443 4.614 4.170 0.002 0.000 0.290 22 I C -0.951 175.154 176.117 -0.020 0.000 1.032 22 I CA -1.138 60.178 61.300 0.027 0.000 1.073 22 I CB 2.189 40.185 38.000 -0.007 0.000 1.251 22 I HN 0.383 nan 8.210 nan 0.000 0.426 23 L N 6.713 127.885 121.223 -0.086 0.000 2.289 23 L HA 0.489 4.829 4.340 0.002 0.000 0.285 23 L C -0.515 176.318 176.870 -0.062 0.000 1.049 23 L CA 0.394 55.080 54.840 -0.257 0.000 0.804 23 L CB 0.904 42.693 42.059 -0.450 0.000 1.195 23 L HN 0.546 nan 8.230 nan 0.000 0.428 24 E N 3.865 123.999 120.200 -0.110 0.000 2.277 24 E HA 0.616 4.967 4.350 0.002 0.000 0.266 24 E C -1.761 174.806 176.600 -0.054 0.000 0.901 24 E CA -0.545 55.735 56.400 -0.201 0.000 0.782 24 E CB 1.944 31.505 29.700 -0.231 0.000 1.228 24 E HN 0.671 nan 8.360 nan 0.000 0.424 25 W N 0.099 121.215 121.300 -0.307 0.000 2.959 25 W HA 0.564 5.225 4.660 0.001 0.000 0.358 25 W C -1.332 174.947 176.519 -0.400 0.000 1.228 25 W CA -0.744 56.381 57.345 -0.366 0.000 1.183 25 W CB 0.630 29.840 29.460 -0.418 0.000 1.467 25 W HN 0.270 nan 8.180 nan 0.000 0.578 26 E N 1.771 121.767 120.200 -0.340 0.000 2.299 26 E HA 0.587 4.938 4.350 0.002 0.000 0.265 26 E C -2.483 173.914 176.600 -0.338 0.000 0.911 26 E CA -2.018 54.059 56.400 -0.539 0.000 0.789 26 E CB 3.224 32.349 29.700 -0.958 0.000 1.246 26 E HN 0.167 nan 8.360 nan 0.000 0.427 27 P HA 0.202 nan 4.420 nan 0.000 0.290 27 P C -1.334 176.028 177.300 0.104 0.000 1.302 27 P CA -0.834 62.265 63.100 -0.003 0.000 0.893 27 P CB 1.062 32.878 31.700 0.194 0.000 1.272 28 K N 1.807 122.235 120.400 0.048 0.000 2.436 28 K HA 0.120 4.441 4.320 0.002 0.000 0.282 28 K C -1.711 174.976 176.600 0.146 0.000 1.044 28 K CA -1.222 55.106 56.287 0.070 0.000 1.028 28 K CB -0.472 32.041 32.500 0.023 0.000 0.919 28 K HN 0.318 nan 8.250 nan 0.000 0.474 29 P HA -0.022 nan 4.420 nan 0.000 0.268 29 P C -0.902 176.431 177.300 0.055 0.000 1.204 29 P CA -0.187 62.980 63.100 0.111 0.000 0.768 29 P CB 0.921 32.617 31.700 -0.008 0.000 0.842 30 V N 4.899 124.839 119.914 0.043 0.000 2.326 30 V HA 0.159 4.280 4.120 0.002 0.000 0.281 30 V C 0.414 176.517 176.094 0.015 0.000 1.015 30 V CA -0.432 61.887 62.300 0.033 0.000 0.823 30 V CB 0.161 32.009 31.823 0.043 0.000 1.009 30 V HN 0.622 nan 8.190 nan 0.000 0.436 31 N N 3.501 122.206 118.700 0.009 0.000 2.721 31 N HA -0.201 4.540 4.740 0.002 0.000 0.249 31 N C -0.066 175.440 175.510 -0.006 0.000 1.072 31 N CA 1.551 54.604 53.050 0.005 0.000 0.710 31 N CB -0.630 37.863 38.487 0.011 0.000 0.993 31 N HN 1.031 nan 8.380 nan 0.000 0.547 32 Q N -2.867 116.911 119.800 -0.037 0.000 2.534 32 Q HA 0.754 5.095 4.340 0.002 0.000 0.290 32 Q C -0.774 175.135 176.000 -0.151 0.000 0.991 32 Q CA -1.062 54.695 55.803 -0.078 0.000 0.783 32 Q CB 1.994 30.663 28.738 -0.115 0.000 1.470 32 Q HN 0.030 nan 8.270 nan 0.000 0.406 33 V N -2.256 117.586 119.914 -0.121 0.000 3.141 33 V HA 0.721 4.842 4.120 0.002 0.000 0.312 33 V C -1.526 174.496 176.094 -0.120 0.000 1.157 33 V CA -0.848 61.403 62.300 -0.083 0.000 1.041 33 V CB 1.645 33.570 31.823 0.170 0.000 1.071 33 V HN 0.829 nan 8.190 nan 0.000 0.441 34 Y N -0.782 119.687 120.300 0.282 0.000 2.485 34 Y HA 0.793 5.344 4.550 0.002 0.000 0.345 34 Y C 0.329 176.289 175.900 0.100 0.000 0.998 34 Y CA -0.757 57.462 58.100 0.197 0.000 1.059 34 Y CB 2.565 41.130 38.460 0.175 0.000 1.234 34 Y HN 0.721 nan 8.280 nan 0.000 0.461 35 T N 2.709 117.384 114.554 0.203 0.000 2.840 35 T HA 0.531 4.882 4.350 0.002 0.000 0.287 35 T C -1.015 173.636 174.700 -0.082 0.000 0.991 35 T CA -0.603 61.443 62.100 -0.090 0.000 0.964 35 T CB 0.841 69.546 68.868 -0.272 0.000 0.954 35 T HN 0.317 nan 8.240 nan 0.000 0.438 36 V N 4.702 124.494 119.914 -0.204 0.000 2.427 36 V HA 0.471 4.592 4.120 0.002 0.000 0.286 36 V C -0.052 175.956 176.094 -0.143 0.000 1.034 36 V CA -0.745 61.425 62.300 -0.215 0.000 0.893 36 V CB 1.605 33.276 31.823 -0.253 0.000 0.982 36 V HN 0.802 nan 8.190 nan 0.000 0.452 37 Q N 3.371 123.153 119.800 -0.030 0.000 2.399 37 Q HA 0.724 5.065 4.340 0.002 0.000 0.276 37 Q C -1.029 175.176 176.000 0.343 0.000 1.098 37 Q CA -0.748 55.135 55.803 0.134 0.000 0.827 37 Q CB 3.388 32.262 28.738 0.227 0.000 1.386 37 Q HN 0.708 nan 8.270 nan 0.000 0.443 38 I N 0.501 121.310 120.570 0.399 0.000 2.828 38 I HA 0.597 4.768 4.170 0.002 0.000 0.302 38 I C -1.283 174.967 176.117 0.221 0.000 1.101 38 I CA -0.355 61.180 61.300 0.393 0.000 1.031 38 I CB 2.004 40.174 38.000 0.284 0.000 1.231 38 I HN 0.864 nan 8.210 nan 0.000 0.427 39 S N 2.403 118.090 115.700 -0.021 0.000 2.565 39 S HA 0.512 4.983 4.470 0.002 0.000 0.269 39 S C -0.545 173.936 174.600 -0.199 0.000 1.153 39 S CA -0.533 57.469 58.200 -0.330 0.000 0.835 39 S CB 1.321 63.800 63.200 -1.201 0.000 1.122 39 S HN 0.795 nan 8.310 nan 0.000 0.462 40 T N -0.199 114.197 114.554 -0.264 0.000 2.813 40 T HA 0.359 4.710 4.350 0.002 0.000 0.297 40 T C 1.213 175.720 174.700 -0.321 0.000 1.036 40 T CA -0.560 61.308 62.100 -0.387 0.000 1.044 40 T CB 0.550 69.198 68.868 -0.366 0.000 0.993 40 T HN 0.698 nan 8.240 nan 0.000 0.535 41 K N 0.745 120.990 120.400 -0.259 0.000 2.117 41 K HA -0.172 4.149 4.320 0.002 0.000 0.215 41 K C 1.480 177.988 176.600 -0.153 0.000 1.053 41 K CA 2.097 58.290 56.287 -0.157 0.000 0.935 41 K CB -0.799 31.633 32.500 -0.113 0.000 0.719 41 K HN 0.680 nan 8.250 nan 0.000 0.460 42 S N -0.565 115.036 115.700 -0.163 0.000 2.754 42 S HA 0.257 4.728 4.470 0.002 0.000 0.247 42 S C 0.276 174.776 174.600 -0.166 0.000 1.031 42 S CA -0.122 58.000 58.200 -0.130 0.000 1.014 42 S CB 1.170 64.324 63.200 -0.076 0.000 0.918 42 S HN 0.466 nan 8.310 nan 0.000 0.519 43 G N 0.611 109.261 108.800 -0.250 0.000 2.537 43 G HA2 0.413 4.374 3.960 0.002 0.000 0.297 43 G HA3 0.413 4.374 3.960 0.002 0.000 0.297 43 G C -0.798 173.910 174.900 -0.321 0.000 1.310 43 G CA -0.481 44.479 45.100 -0.233 0.000 1.027 43 G HN 0.147 nan 8.290 nan 0.000 0.505 44 D N -0.589 119.687 120.400 -0.207 0.000 2.341 44 D HA 0.142 4.783 4.640 0.002 0.000 0.245 44 D C -0.389 175.785 176.300 -0.209 0.000 1.106 44 D CA 0.387 54.297 54.000 -0.151 0.000 0.905 44 D CB 1.011 41.799 40.800 -0.019 0.000 1.202 44 D HN 0.250 nan 8.370 nan 0.000 0.426 45 W N 1.189 122.514 121.300 0.041 0.000 2.251 45 W HA 0.254 4.915 4.660 0.002 0.000 0.329 45 W C 0.981 177.525 176.519 0.041 0.000 1.234 45 W CA -0.417 56.955 57.345 0.046 0.000 1.228 45 W CB 0.768 30.253 29.460 0.042 0.000 1.135 45 W HN -0.025 nan 8.180 nan 0.000 0.576 46 K N 1.931 122.512 120.400 0.302 0.000 2.507 46 K HA 0.366 4.687 4.320 0.002 0.000 0.252 46 K C -0.733 175.940 176.600 0.120 0.000 0.943 46 K CA -0.485 55.909 56.287 0.179 0.000 0.808 46 K CB 1.176 33.757 32.500 0.135 0.000 1.142 46 K HN 0.400 nan 8.250 nan 0.000 0.426 47 S N 3.365 119.076 115.700 0.018 0.000 2.549 47 S HA 0.161 4.632 4.470 0.002 0.000 0.279 47 S C 0.523 174.984 174.600 -0.232 0.000 1.321 47 S CA -0.496 57.551 58.200 -0.255 0.000 1.054 47 S CB 1.132 63.984 63.200 -0.581 0.000 0.899 47 S HN 0.564 nan 8.310 nan 0.000 0.497 48 K N 0.465 120.689 120.400 -0.293 0.000 2.412 48 K HA 0.197 4.518 4.320 0.002 0.000 0.201 48 K C 0.229 176.771 176.600 -0.096 0.000 1.275 48 K CA 0.268 56.496 56.287 -0.099 0.000 0.910 48 K CB 0.165 32.663 32.500 -0.002 0.000 1.346 48 K HN 0.580 nan 8.250 nan 0.000 0.490 49 C N 2.422 121.602 119.300 -0.199 0.000 2.301 49 C HA 0.642 5.103 4.460 0.002 0.000 0.323 49 C C -0.942 173.912 174.990 -0.227 0.000 1.265 49 C CA -0.904 58.080 59.018 -0.056 0.000 1.503 49 C CB -1.242 26.531 27.740 0.055 0.000 2.195 49 C HN 0.197 nan 8.230 nan 0.000 0.477 50 F N 5.563 125.480 119.950 -0.055 0.000 2.420 50 F HA 0.439 4.967 4.527 0.002 0.000 0.342 50 F C 0.246 175.981 175.800 -0.108 0.000 1.113 50 F CA -0.269 57.591 58.000 -0.233 0.000 1.059 50 F CB 0.590 39.496 39.000 -0.156 0.000 1.128 50 F HN 0.706 nan 8.300 nan 0.000 0.475 51 Y N 0.517 120.961 120.300 0.241 0.000 2.976 51 Y HA -0.277 4.274 4.550 0.002 0.000 0.209 51 Y C 0.581 176.580 175.900 0.165 0.000 1.200 51 Y CA 0.549 58.748 58.100 0.164 0.000 0.840 51 Y CB -2.065 36.442 38.460 0.079 0.000 1.185 51 Y HN 0.587 nan 8.280 nan 0.000 0.445 52 T N -0.930 113.795 114.554 0.286 0.000 2.950 52 T HA 0.541 4.892 4.350 0.002 0.000 0.288 52 T C 1.138 176.006 174.700 0.279 0.000 1.035 52 T CA -0.009 62.249 62.100 0.264 0.000 1.028 52 T CB 1.315 70.341 68.868 0.264 0.000 1.109 52 T HN 0.410 nan 8.240 nan 0.000 0.514 53 T N -0.458 114.223 114.554 0.212 0.000 3.040 53 T HA 0.241 4.592 4.350 0.002 0.000 0.250 53 T C 0.216 175.039 174.700 0.206 0.000 1.058 53 T CA -0.296 61.918 62.100 0.190 0.000 0.988 53 T CB -0.077 68.853 68.868 0.103 0.000 0.993 53 T HN 0.488 nan 8.240 nan 0.000 0.519 54 D N 3.225 123.729 120.400 0.173 0.000 2.368 54 D HA 0.225 4.866 4.640 0.002 0.000 0.240 54 D C 0.993 177.247 176.300 -0.077 0.000 1.169 54 D CA 0.440 54.460 54.000 0.033 0.000 0.906 54 D CB 1.024 41.834 40.800 0.015 0.000 1.187 54 D HN 0.410 nan 8.370 nan 0.000 0.435 55 T N -2.719 111.531 114.554 -0.506 0.000 3.293 55 T HA 0.323 4.674 4.350 0.002 0.000 0.276 55 T C 0.047 173.635 174.700 -1.853 0.000 1.003 55 T CA -0.700 60.554 62.100 -1.409 0.000 0.916 55 T CB -0.410 67.865 68.868 -0.988 0.000 1.134 55 T HN 0.545 nan 8.240 nan 0.000 0.530 56 E N -0.577 118.920 120.200 -1.171 0.000 2.392 56 E HA 0.596 4.947 4.350 0.002 0.000 0.279 56 E C -1.832 174.725 176.600 -0.071 0.000 0.964 56 E CA -1.298 54.746 56.400 -0.594 0.000 0.777 56 E CB 1.583 31.082 29.700 -0.335 0.000 1.249 56 E HN 0.145 nan 8.360 nan 0.000 0.449 57 C N 2.542 121.914 119.300 0.120 0.000 2.505 57 C HA 0.370 4.831 4.460 0.002 0.000 0.342 57 C C -1.098 173.940 174.990 0.080 0.000 1.121 57 C CA -0.623 58.487 59.018 0.155 0.000 1.306 57 C CB 0.683 28.562 27.740 0.231 0.000 1.897 57 C HN 0.840 nan 8.230 nan 0.000 0.446 58 D N 4.200 124.639 120.400 0.064 0.000 2.346 58 D HA 0.194 4.835 4.640 0.002 0.000 0.260 58 D C 0.458 176.803 176.300 0.076 0.000 1.252 58 D CA 0.286 54.322 54.000 0.060 0.000 0.895 58 D CB 0.774 41.604 40.800 0.049 0.000 1.097 58 D HN 0.740 nan 8.370 nan 0.000 0.489 59 L N 3.324 124.603 121.223 0.093 0.000 2.818 59 L HA 0.056 4.397 4.340 0.002 0.000 0.243 59 L C 2.110 179.027 176.870 0.079 0.000 1.185 59 L CA -0.150 54.753 54.840 0.104 0.000 0.988 59 L CB 0.285 42.448 42.059 0.173 0.000 1.292 59 L HN 0.307 nan 8.230 nan 0.000 0.519 60 T N -0.534 114.067 114.554 0.079 0.000 2.665 60 T HA -0.206 4.145 4.350 0.002 0.000 0.268 60 T C 1.290 176.025 174.700 0.059 0.000 1.035 60 T CA 1.825 63.972 62.100 0.079 0.000 1.151 60 T CB -0.129 68.787 68.868 0.081 0.000 0.862 60 T HN 0.330 nan 8.240 nan 0.000 0.438 61 D N 0.691 121.127 120.400 0.061 0.000 2.221 61 D HA -0.075 4.565 4.640 0.002 0.000 0.204 61 D C 2.270 178.594 176.300 0.040 0.000 0.982 61 D CA 0.823 54.861 54.000 0.062 0.000 0.857 61 D CB -0.129 40.715 40.800 0.073 0.000 0.934 61 D HN 0.388 nan 8.370 nan 0.000 0.475 62 E N 0.249 120.458 120.200 0.016 0.000 2.075 62 E HA -0.021 4.329 4.350 0.002 0.000 0.190 62 E C 2.410 178.925 176.600 -0.142 0.000 0.969 62 E CA 0.158 56.550 56.400 -0.012 0.000 0.815 62 E CB -0.280 29.427 29.700 0.012 0.000 0.776 62 E HN 0.443 nan 8.360 nan 0.000 0.457 63 I N 0.036 120.429 120.570 -0.295 0.000 2.454 63 I HA -0.167 4.004 4.170 0.002 0.000 0.254 63 I C 2.154 178.181 176.117 -0.150 0.000 1.156 63 I CA 1.015 61.970 61.300 -0.576 0.000 1.433 63 I CB -0.775 36.985 38.000 -0.400 0.000 1.082 63 I HN -0.060 nan 8.210 nan 0.000 0.432 64 V N -1.482 118.411 119.914 -0.035 0.000 3.217 64 V HA 0.030 4.151 4.120 0.002 0.000 0.264 64 V C 2.253 178.344 176.094 -0.006 0.000 1.135 64 V CA 0.996 63.285 62.300 -0.018 0.000 1.142 64 V CB -1.347 30.468 31.823 -0.013 0.000 0.754 64 V HN 0.411 nan 8.190 nan 0.000 0.484 65 K N 0.810 121.229 120.400 0.032 0.000 2.152 65 K HA -0.083 4.238 4.320 0.002 0.000 0.206 65 K C 0.549 177.186 176.600 0.062 0.000 1.048 65 K CA 1.579 57.898 56.287 0.053 0.000 0.933 65 K CB -0.019 32.530 32.500 0.081 0.000 0.721 65 K HN 0.578 nan 8.250 nan 0.000 0.447 66 D N -0.732 119.746 120.400 0.130 0.000 2.354 66 D HA -0.002 4.639 4.640 0.002 0.000 0.230 66 D C 0.544 176.939 176.300 0.158 0.000 1.361 66 D CA -0.262 53.793 54.000 0.092 0.000 0.992 66 D CB 1.402 42.239 40.800 0.063 0.000 1.409 66 D HN -0.116 nan 8.370 nan 0.000 0.573 67 V N 2.072 122.022 119.914 0.060 0.000 2.759 67 V HA -0.001 4.120 4.120 0.002 0.000 0.256 67 V C 1.513 177.703 176.094 0.160 0.000 1.080 67 V CA 1.055 63.438 62.300 0.138 0.000 1.101 67 V CB -0.441 31.413 31.823 0.052 0.000 0.698 67 V HN 0.323 nan 8.190 nan 0.000 0.477 68 K N 0.153 120.564 120.400 0.018 0.000 2.404 68 K HA 0.164 4.485 4.320 0.002 0.000 0.194 68 K C 0.969 177.529 176.600 -0.067 0.000 1.023 68 K CA -0.118 56.139 56.287 -0.051 0.000 1.094 68 K CB 0.186 32.570 32.500 -0.192 0.000 0.841 68 K HN 0.555 nan 8.250 nan 0.000 0.523 69 Q N 0.947 120.708 119.800 -0.065 0.000 2.317 69 Q HA 0.099 4.439 4.340 0.002 0.000 0.229 69 Q C -0.788 175.031 176.000 -0.301 0.000 0.984 69 Q CA 0.423 56.085 55.803 -0.235 0.000 0.911 69 Q CB 1.140 29.657 28.738 -0.367 0.000 1.217 69 Q HN -0.133 nan 8.270 nan 0.000 0.501 70 T N 3.221 117.542 114.554 -0.388 0.000 2.794 70 T HA 0.491 4.842 4.350 0.002 0.000 0.280 70 T C -1.154 173.286 174.700 -0.433 0.000 0.987 70 T CA -0.148 61.783 62.100 -0.282 0.000 0.993 70 T CB 0.155 68.927 68.868 -0.161 0.000 0.939 70 T HN 0.379 nan 8.240 nan 0.000 0.449 71 Y N 1.701 121.980 120.300 -0.036 0.000 2.487 71 Y HA 0.715 5.266 4.550 0.001 0.000 0.337 71 Y C -0.026 175.969 175.900 0.159 0.000 1.076 71 Y CA -1.291 56.832 58.100 0.038 0.000 1.115 71 Y CB 1.357 39.868 38.460 0.084 0.000 1.235 71 Y HN 0.369 nan 8.280 nan 0.000 0.468 72 L N 1.966 123.399 121.223 0.349 0.000 2.408 72 L HA 0.844 5.185 4.340 0.002 0.000 0.268 72 L C -0.709 176.515 176.870 0.589 0.000 0.986 72 L CA -0.941 54.171 54.840 0.453 0.000 0.820 72 L CB 2.027 44.266 42.059 0.299 0.000 1.303 72 L HN 0.778 nan 8.230 nan 0.000 0.411 73 A N 3.306 126.488 122.820 0.603 0.000 2.337 73 A HA 0.900 5.220 4.320 0.002 0.000 0.331 73 A C -0.901 176.799 177.584 0.193 0.000 1.137 73 A CA -0.612 51.668 52.037 0.405 0.000 0.807 73 A CB 1.740 20.759 19.000 0.032 0.000 1.250 73 A HN 0.770 nan 8.150 nan 0.000 0.468 74 R N 1.044 121.509 120.500 -0.057 0.000 2.574 74 R HA 0.587 4.928 4.340 0.002 0.000 0.288 74 R C -2.228 173.789 176.300 -0.471 0.000 1.004 74 R CA -0.379 55.474 56.100 -0.413 0.000 0.895 74 R CB 1.864 31.582 30.300 -0.970 0.000 1.191 74 R HN 0.481 nan 8.270 nan 0.000 0.444 75 V N 5.673 125.266 119.914 -0.536 0.000 2.347 75 V HA 0.446 4.567 4.120 0.002 0.000 0.280 75 V C -0.574 175.269 176.094 -0.418 0.000 1.021 75 V CA -0.468 61.484 62.300 -0.580 0.000 0.847 75 V CB 0.825 32.055 31.823 -0.989 0.000 0.990 75 V HN 0.572 nan 8.190 nan 0.000 0.444 76 F N 1.897 121.704 119.950 -0.238 0.000 2.397 76 F HA 0.555 5.083 4.527 0.002 0.000 0.331 76 F C 0.909 176.645 175.800 -0.106 0.000 1.090 76 F CA -0.106 57.776 58.000 -0.196 0.000 1.065 76 F CB 1.710 40.519 39.000 -0.318 0.000 1.184 76 F HN 0.346 nan 8.300 nan 0.000 0.499 77 S N 1.633 117.332 115.700 -0.001 0.000 2.473 77 S HA 0.594 5.065 4.470 0.002 0.000 0.307 77 S C -1.510 172.968 174.600 -0.205 0.000 1.094 77 S CA -0.553 57.645 58.200 -0.004 0.000 1.070 77 S CB 0.593 63.829 63.200 0.059 0.000 1.019 77 S HN 0.369 nan 8.310 nan 0.000 0.480 78 Y N 2.770 123.115 120.300 0.076 0.000 2.446 78 Y HA 0.455 5.005 4.550 0.002 0.000 0.345 78 Y C -2.253 173.660 175.900 0.022 0.000 0.984 78 Y CA -2.375 55.776 58.100 0.084 0.000 1.058 78 Y CB 1.401 39.959 38.460 0.163 0.000 1.220 78 Y HN 0.420 nan 8.280 nan 0.000 0.455 79 P HA 0.244 nan 4.420 nan 0.000 0.269 79 P C -1.130 176.211 177.300 0.069 0.000 1.209 79 P CA -0.002 63.150 63.100 0.087 0.000 0.776 79 P CB 1.136 32.878 31.700 0.070 0.000 0.876 80 A N 1.695 124.534 122.820 0.032 0.000 2.356 80 A HA 0.787 5.108 4.320 0.002 0.000 0.310 80 A C 0.236 177.822 177.584 0.004 0.000 1.075 80 A CA -0.030 52.016 52.037 0.015 0.000 0.746 80 A CB 1.128 20.138 19.000 0.016 0.000 1.221 80 A HN 0.894 nan 8.150 nan 0.000 0.443 81 G N 1.257 110.052 108.800 -0.007 0.000 2.660 81 G HA2 -0.130 3.831 3.960 0.002 0.000 0.247 81 G HA3 -0.130 3.831 3.960 0.002 0.000 0.247 81 G C -0.288 174.607 174.900 -0.008 0.000 1.328 81 G CA -0.282 44.813 45.100 -0.007 0.000 0.884 81 G HN 1.159 nan 8.290 nan 0.000 0.531 82 N N 0.608 119.304 118.700 -0.006 0.000 2.466 82 N HA 0.405 5.146 4.740 0.002 0.000 0.263 82 N C 0.265 175.774 175.510 -0.001 0.000 1.178 82 N CA 0.721 53.768 53.050 -0.006 0.000 0.983 82 N CB 0.063 38.546 38.487 -0.006 0.000 1.331 82 N HN 1.543 nan 8.380 nan 0.000 0.500 83 V N 0.186 120.100 119.914 -0.000 0.000 3.159 83 V HA 0.567 4.688 4.120 0.002 0.000 0.308 83 V C -0.498 175.600 176.094 0.006 0.000 1.190 83 V CA -0.975 61.328 62.300 0.005 0.000 1.037 83 V CB 2.344 34.173 31.823 0.010 0.000 1.060 83 V HN 0.184 nan 8.190 nan 0.000 0.437 84 E N 2.125 122.330 120.200 0.008 0.000 2.028 84 E HA 0.302 4.653 4.350 0.002 0.000 0.266 84 E C -0.281 176.328 176.600 0.014 0.000 0.962 84 E CA 0.087 56.493 56.400 0.009 0.000 0.784 84 E CB 1.441 31.145 29.700 0.007 0.000 1.114 84 E HN 0.820 nan 8.360 nan 0.000 0.414 85 S N 3.073 118.784 115.700 0.019 0.000 2.414 85 S HA 0.124 4.594 4.470 0.002 0.000 0.290 85 S C 0.493 175.107 174.600 0.024 0.000 1.160 85 S CA -0.409 57.808 58.200 0.027 0.000 1.069 85 S CB -0.190 63.033 63.200 0.039 0.000 1.012 85 S HN 0.436 nan 8.310 nan 0.000 0.510 92 P HA 0.254 nan 4.420 nan 0.000 0.274 92 P C 0.205 177.570 177.300 0.107 0.000 1.246 92 P CA -0.445 62.690 63.100 0.057 0.000 0.795 92 P CB 1.019 32.659 31.700 -0.100 0.000 1.006 93 L N 1.467 122.694 121.223 0.006 0.000 2.452 93 L HA 0.273 4.614 4.340 0.002 0.000 0.267 93 L C 0.255 177.102 176.870 -0.039 0.000 1.188 93 L CA -0.231 54.573 54.840 -0.060 0.000 0.821 93 L CB -0.262 41.755 42.059 -0.069 0.000 1.102 93 L HN 0.577 nan 8.230 nan 0.000 0.470 94 Y N -0.072 120.055 120.300 -0.288 0.000 2.677 94 Y HA 0.708 5.259 4.550 0.001 0.000 0.334 94 Y C -1.286 174.378 175.900 -0.394 0.000 1.196 94 Y CA -1.421 56.371 58.100 -0.512 0.000 1.059 94 Y CB 1.488 39.267 38.460 -1.136 0.000 1.315 94 Y HN 0.468 nan 8.280 nan 0.000 0.455 95 E N 1.332 121.394 120.200 -0.229 0.000 2.290 95 E HA 0.414 4.765 4.350 0.002 0.000 0.274 95 E C -1.926 174.588 176.600 -0.144 0.000 0.889 95 E CA -0.671 55.610 56.400 -0.198 0.000 0.760 95 E CB 1.338 30.939 29.700 -0.164 0.000 1.206 95 E HN 0.676 nan 8.360 nan 0.000 0.419 96 N N 1.723 120.388 118.700 -0.058 0.000 2.524 96 N HA 0.248 4.989 4.740 0.002 0.000 0.283 96 N C -0.321 175.199 175.510 0.017 0.000 1.142 96 N CA -0.216 52.834 53.050 0.001 0.000 0.984 96 N CB 1.463 40.013 38.487 0.105 0.000 1.155 96 N HN 0.617 nan 8.380 nan 0.000 0.467 97 S N 1.195 116.927 115.700 0.054 0.000 2.655 97 S HA 0.527 4.998 4.470 0.002 0.000 0.265 97 S C -2.459 172.285 174.600 0.241 0.000 1.240 97 S CA -0.956 57.281 58.200 0.063 0.000 0.986 97 S CB 0.764 63.941 63.200 -0.038 0.000 0.985 97 S HN 0.253 nan 8.310 nan 0.000 0.562 98 P HA 0.307 nan 4.420 nan 0.000 0.274 98 P C -0.529 177.081 177.300 0.517 0.000 1.246 98 P CA -0.546 62.767 63.100 0.356 0.000 0.795 98 P CB 0.270 32.185 31.700 0.358 0.000 1.006 99 E N 0.023 120.417 120.200 0.324 0.000 2.404 99 E HA 0.270 4.621 4.350 0.002 0.000 0.261 99 E C -0.965 175.736 176.600 0.169 0.000 1.074 99 E CA 0.251 56.797 56.400 0.244 0.000 0.917 99 E CB 0.244 30.017 29.700 0.122 0.000 0.965 99 E HN 0.278 nan 8.360 nan 0.000 0.433 100 F N 1.120 120.953 119.950 -0.195 0.000 2.585 100 F HA 0.247 4.775 4.527 0.002 0.000 0.319 100 F C -1.040 174.638 175.800 -0.203 0.000 1.165 100 F CA -0.504 57.210 58.000 -0.477 0.000 0.949 100 F CB 1.814 39.935 39.000 -1.465 0.000 1.218 100 F HN 0.149 nan 8.300 nan 0.000 0.453 101 T N 8.537 122.635 114.554 -0.760 0.000 2.963 101 T HA 0.242 4.593 4.350 0.002 0.000 0.343 101 T C -2.048 172.196 174.700 -0.761 0.000 1.146 101 T CA -1.221 60.582 62.100 -0.496 0.000 1.016 101 T CB 1.360 70.089 68.868 -0.230 0.000 1.046 101 T HN 0.329 nan 8.240 nan 0.000 0.496 102 P HA -0.202 nan 4.420 nan 0.000 0.216 102 P C 1.098 178.383 177.300 -0.025 0.000 1.157 102 P CA 1.012 63.886 63.100 -0.378 0.000 0.880 102 P CB 0.058 31.876 31.700 0.197 0.000 0.791 103 Y N -0.220 120.125 120.300 0.074 0.000 2.165 103 Y HA -0.157 4.394 4.550 0.001 0.000 0.286 103 Y C 1.990 177.987 175.900 0.161 0.000 1.155 103 Y CA 1.576 59.801 58.100 0.208 0.000 1.164 103 Y CB -0.707 37.833 38.460 0.132 0.000 0.978 103 Y HN -0.162 nan 8.280 nan 0.000 0.513 104 L N -0.992 120.277 121.223 0.077 0.000 2.477 104 L HA 0.042 4.383 4.340 0.002 0.000 0.220 104 L C 1.616 178.424 176.870 -0.104 0.000 1.106 104 L CA 0.616 55.450 54.840 -0.010 0.000 0.851 104 L CB -0.049 42.020 42.059 0.018 0.000 0.994 104 L HN 0.160 nan 8.230 nan 0.000 0.462 105 E N -1.354 118.729 120.200 -0.195 0.000 2.434 105 E HA 0.037 4.388 4.350 0.002 0.000 0.207 105 E C 0.698 177.261 176.600 -0.061 0.000 0.929 105 E CA -0.073 56.236 56.400 -0.152 0.000 1.001 105 E CB 0.602 30.167 29.700 -0.225 0.000 1.016 105 E HN 0.065 nan 8.360 nan 0.000 0.502 106 T N 1.984 116.455 114.554 -0.139 0.000 2.934 106 T HA 0.003 4.354 4.350 0.002 0.000 0.306 106 T C 0.196 174.823 174.700 -0.122 0.000 1.042 106 T CA -0.109 61.926 62.100 -0.108 0.000 1.145 106 T CB 0.126 68.714 68.868 -0.467 0.000 0.982 106 T HN 0.008 nan 8.240 nan 0.000 0.544 107 N N 4.323 122.991 118.700 -0.053 0.000 2.518 107 N HA 0.138 4.878 4.740 0.002 0.000 0.266 107 N C -0.267 175.201 175.510 -0.069 0.000 1.196 107 N CA -0.179 52.840 53.050 -0.051 0.000 0.947 107 N CB 0.752 39.233 38.487 -0.010 0.000 1.098 107 N HN 0.552 nan 8.380 nan 0.000 0.450 108 L N 1.492 122.671 121.223 -0.073 0.000 2.313 108 L HA 0.239 4.580 4.340 0.002 0.000 0.282 108 L C 1.473 178.344 176.870 0.002 0.000 1.092 108 L CA -0.471 54.337 54.840 -0.052 0.000 0.831 108 L CB 0.569 42.569 42.059 -0.099 0.000 1.159 108 L HN 0.499 nan 8.230 nan 0.000 0.442 109 G N 2.282 111.103 108.800 0.034 0.000 2.606 109 G HA2 0.092 4.053 3.960 0.002 0.000 0.252 109 G HA3 0.092 4.053 3.960 0.002 0.000 0.252 109 G C -0.419 174.520 174.900 0.066 0.000 1.206 109 G CA -0.430 44.699 45.100 0.047 0.000 0.861 109 G HN 0.649 nan 8.290 nan 0.000 0.561 110 Q N 0.632 120.467 119.800 0.059 0.000 2.274 110 Q HA 0.122 4.463 4.340 0.002 0.000 0.280 110 Q C -1.931 174.121 176.000 0.086 0.000 1.047 110 Q CA -1.050 54.795 55.803 0.071 0.000 0.907 110 Q CB 0.547 29.318 28.738 0.055 0.000 1.171 110 Q HN 0.206 nan 8.270 nan 0.000 0.381 111 P HA 0.174 nan 4.420 nan 0.000 0.273 111 P C -1.236 176.093 177.300 0.049 0.000 1.250 111 P CA -0.270 62.894 63.100 0.106 0.000 0.793 111 P CB 0.877 32.670 31.700 0.155 0.000 1.011 112 T N 0.638 115.192 114.554 0.001 0.000 2.971 112 T HA 0.438 4.789 4.350 0.002 0.000 0.304 112 T C -0.113 174.538 174.700 -0.082 0.000 1.038 112 T CA -0.398 61.687 62.100 -0.025 0.000 1.007 112 T CB 0.496 69.351 68.868 -0.022 0.000 1.055 112 T HN 0.165 nan 8.240 nan 0.000 0.451 113 I N 3.209 123.718 120.570 -0.101 0.000 2.436 113 I HA 0.130 4.301 4.170 0.002 0.000 0.289 113 I C 1.822 177.802 176.117 -0.228 0.000 1.083 113 I CA -0.048 61.140 61.300 -0.188 0.000 1.372 113 I CB 1.188 39.046 38.000 -0.237 0.000 1.408 113 I HN 0.760 nan 8.210 nan 0.000 0.516 114 Q N 4.989 124.664 119.800 -0.210 0.000 2.083 114 Q HA -0.069 4.272 4.340 0.002 0.000 0.198 114 Q C 0.186 176.038 176.000 -0.246 0.000 0.969 114 Q CA 1.111 56.806 55.803 -0.179 0.000 0.838 114 Q CB 0.408 29.069 28.738 -0.128 0.000 0.900 114 Q HN 0.846 nan 8.270 nan 0.000 0.436 115 S N -1.764 113.731 115.700 -0.341 0.000 2.627 115 S HA 0.517 4.988 4.470 0.002 0.000 0.268 115 S C -1.348 172.994 174.600 -0.429 0.000 1.130 115 S CA -1.073 56.886 58.200 -0.403 0.000 0.819 115 S CB 0.547 63.644 63.200 -0.171 0.000 1.100 115 S HN 0.210 nan 8.310 nan 0.000 0.465 116 F N -0.195 119.695 119.950 -0.101 0.000 2.576 116 F HA 0.853 5.381 4.527 0.001 0.000 0.313 116 F C -0.199 175.545 175.800 -0.094 0.000 1.078 116 F CA -1.029 56.878 58.000 -0.154 0.000 0.921 116 F CB 1.666 40.525 39.000 -0.235 0.000 1.232 116 F HN 0.890 nan 8.300 nan 0.000 0.459 117 E N 2.009 122.279 120.200 0.117 0.000 2.316 117 E HA 0.186 4.537 4.350 0.002 0.000 0.254 117 E C -1.518 175.088 176.600 0.010 0.000 0.902 117 E CA -0.615 55.818 56.400 0.055 0.000 0.801 117 E CB 1.557 31.270 29.700 0.022 0.000 1.270 117 E HN 0.845 nan 8.360 nan 0.000 0.414 118 Q N 3.372 123.174 119.800 0.003 0.000 2.293 118 Q HA 0.252 4.593 4.340 0.002 0.000 0.263 118 Q C -0.632 175.361 176.000 -0.012 0.000 1.002 118 Q CA -0.439 55.353 55.803 -0.018 0.000 0.910 118 Q CB 0.958 29.685 28.738 -0.019 0.000 1.185 118 Q HN 0.411 nan 8.270 nan 0.000 0.401 119 V N 3.027 122.930 119.914 -0.019 0.000 2.266 119 V HA 0.742 4.863 4.120 0.002 0.000 0.271 119 V C 0.730 176.816 176.094 -0.014 0.000 1.032 119 V CA 0.136 62.428 62.300 -0.014 0.000 0.806 119 V CB -0.028 31.785 31.823 -0.016 0.000 1.052 119 V HN 1.047 nan 8.190 nan 0.000 0.449 120 G N 4.449 113.244 108.800 -0.008 0.000 2.687 120 G HA2 -0.363 3.598 3.960 0.002 0.000 0.303 120 G HA3 -0.363 3.598 3.960 0.002 0.000 0.303 120 G C 0.858 175.754 174.900 -0.006 0.000 1.209 120 G CA 0.843 45.940 45.100 -0.005 0.000 0.968 120 G HN 1.323 nan 8.290 nan 0.000 0.549 121 T N 1.707 116.256 114.554 -0.009 0.000 3.092 121 T HA 0.435 4.786 4.350 0.002 0.000 0.258 121 T C 0.596 175.280 174.700 -0.028 0.000 1.031 121 T CA 0.989 63.084 62.100 -0.009 0.000 0.925 121 T CB -0.255 68.614 68.868 0.001 0.000 1.036 121 T HN 0.458 nan 8.240 nan 0.000 0.544 122 K N 0.537 120.915 120.400 -0.037 0.000 2.267 122 K HA 0.719 5.040 4.320 0.002 0.000 0.246 122 K C -1.379 175.177 176.600 -0.074 0.000 0.954 122 K CA -0.806 55.445 56.287 -0.061 0.000 0.824 122 K CB 2.708 35.179 32.500 -0.048 0.000 1.167 122 K HN -0.110 nan 8.250 nan 0.000 0.431 123 V N 2.037 121.882 119.914 -0.116 0.000 2.531 123 V HA 0.246 4.367 4.120 0.002 0.000 0.301 123 V C -0.642 175.362 176.094 -0.149 0.000 1.034 123 V CA -0.984 61.237 62.300 -0.132 0.000 0.865 123 V CB 1.656 33.378 31.823 -0.168 0.000 0.995 123 V HN 0.757 nan 8.190 nan 0.000 0.424 124 N N 3.666 122.306 118.700 -0.101 0.000 2.425 124 N HA 0.483 5.224 4.740 0.002 0.000 0.268 124 N C -1.335 174.120 175.510 -0.090 0.000 0.991 124 N CA -0.260 52.743 53.050 -0.078 0.000 0.931 124 N CB 1.880 40.340 38.487 -0.045 0.000 1.130 124 N HN 0.424 nan 8.380 nan 0.000 0.493 125 V N 3.064 122.916 119.914 -0.105 0.000 2.384 125 V HA 0.325 4.446 4.120 0.002 0.000 0.287 125 V C 0.141 176.225 176.094 -0.017 0.000 1.020 125 V CA -0.505 61.716 62.300 -0.131 0.000 0.850 125 V CB 1.380 33.018 31.823 -0.308 0.000 0.987 125 V HN 0.597 nan 8.190 nan 0.000 0.436 126 T N 4.461 118.956 114.554 -0.099 0.000 2.824 126 T HA 0.575 4.926 4.350 0.002 0.000 0.280 126 T C -0.214 174.403 174.700 -0.138 0.000 0.995 126 T CA -0.379 61.663 62.100 -0.096 0.000 1.009 126 T CB 1.755 70.564 68.868 -0.100 0.000 0.955 126 T HN 0.343 nan 8.240 nan 0.000 0.452 127 V N 2.920 122.739 119.914 -0.158 0.000 2.472 127 V HA 0.309 4.430 4.120 0.002 0.000 0.290 127 V C 0.615 176.599 176.094 -0.184 0.000 1.037 127 V CA -0.926 61.227 62.300 -0.245 0.000 0.908 127 V CB 1.492 32.980 31.823 -0.557 0.000 0.985 127 V HN 0.865 nan 8.190 nan 0.000 0.454 128 E N 2.692 122.809 120.200 -0.138 0.000 2.417 128 E HA -0.005 4.346 4.350 0.002 0.000 0.261 128 E C -0.816 175.774 176.600 -0.016 0.000 1.000 128 E CA -0.207 56.154 56.400 -0.066 0.000 0.919 128 E CB 0.524 30.197 29.700 -0.044 0.000 0.955 128 E HN 0.703 nan 8.360 nan 0.000 0.455 129 D N 4.799 125.209 120.400 0.017 0.000 2.443 129 D HA 0.074 4.715 4.640 0.002 0.000 0.221 129 D C -0.806 175.538 176.300 0.073 0.000 1.097 129 D CA -0.287 53.758 54.000 0.075 0.000 0.865 129 D CB 0.486 41.331 40.800 0.074 0.000 1.034 129 D HN 0.332 nan 8.370 nan 0.000 0.511 130 E N 2.469 122.726 120.200 0.095 0.000 2.360 130 E HA 0.114 4.465 4.350 0.002 0.000 0.269 130 E C 0.585 177.233 176.600 0.080 0.000 1.022 130 E CA -0.290 56.158 56.400 0.080 0.000 0.887 130 E CB 1.126 30.881 29.700 0.091 0.000 0.990 130 E HN 0.476 nan 8.360 nan 0.000 0.426 131 R N 0.792 121.321 120.500 0.049 0.000 2.641 131 R HA 0.272 4.613 4.340 0.002 0.000 0.269 131 R C 0.084 176.398 176.300 0.023 0.000 1.074 131 R CA -0.344 55.777 56.100 0.034 0.000 1.133 131 R CB 0.497 30.795 30.300 -0.002 0.000 1.029 131 R HN 0.542 nan 8.270 nan 0.000 0.488 132 T N -1.422 113.143 114.554 0.018 0.000 2.864 132 T HA 0.327 4.678 4.350 0.002 0.000 0.289 132 T C 0.646 175.297 174.700 -0.081 0.000 1.082 132 T CA -1.159 60.953 62.100 0.020 0.000 1.009 132 T CB 1.175 70.102 68.868 0.099 0.000 1.234 132 T HN 0.541 nan 8.240 nan 0.000 0.526 133 L N 0.990 122.177 121.223 -0.060 0.000 2.592 133 L HA 0.297 4.638 4.340 0.002 0.000 0.227 133 L C 0.263 177.244 176.870 0.184 0.000 1.127 133 L CA -0.307 54.494 54.840 -0.064 0.000 0.884 133 L CB 0.264 42.288 42.059 -0.059 0.000 1.065 133 L HN 0.453 nan 8.230 nan 0.000 0.457 134 V N 1.514 121.471 119.914 0.071 0.000 2.521 134 V HA 0.105 4.226 4.120 0.002 0.000 0.286 134 V C 0.661 176.815 176.094 0.100 0.000 1.034 134 V CA -0.137 62.152 62.300 -0.018 0.000 1.045 134 V CB 0.532 32.189 31.823 -0.276 0.000 0.974 134 V HN 0.264 nan 8.190 nan 0.000 0.480 135 R N 4.000 124.529 120.500 0.048 0.000 2.643 135 R HA 0.705 5.046 4.340 0.002 0.000 0.272 135 R C -0.222 176.037 176.300 -0.068 0.000 0.995 135 R CA -0.913 55.168 56.100 -0.031 0.000 1.032 135 R CB 1.965 32.209 30.300 -0.093 0.000 1.126 135 R HN 0.734 nan 8.270 nan 0.000 0.505 136 R N 2.328 122.772 120.500 -0.093 0.000 2.569 136 R HA 0.167 4.508 4.340 0.002 0.000 0.293 136 R C -0.481 175.763 176.300 -0.093 0.000 1.186 136 R CA -0.269 55.783 56.100 -0.079 0.000 0.956 136 R CB 0.281 30.543 30.300 -0.063 0.000 1.196 136 R HN 0.818 nan 8.270 nan 0.000 0.444 137 N N 2.440 121.087 118.700 -0.089 0.000 1.258 137 N HA -0.297 4.444 4.740 0.002 0.000 0.141 137 N C -0.575 174.857 175.510 -0.129 0.000 0.811 137 N CA 1.292 54.289 53.050 -0.089 0.000 0.960 137 N CB -0.946 37.498 38.487 -0.071 0.000 1.205 137 N HN 0.703 nan 8.380 nan 0.000 0.527 138 N N 1.236 119.858 118.700 -0.130 0.000 2.671 138 N HA 0.344 5.085 4.740 0.002 0.000 0.303 138 N C -1.163 174.218 175.510 -0.214 0.000 1.351 138 N CA 0.252 53.197 53.050 -0.175 0.000 0.991 138 N CB 0.490 38.904 38.487 -0.123 0.000 1.307 138 N HN 0.466 nan 8.380 nan 0.000 0.512 139 T N -1.069 113.333 114.554 -0.253 0.000 2.868 139 T HA 0.523 4.874 4.350 0.002 0.000 0.306 139 T C -1.508 173.027 174.700 -0.276 0.000 1.224 139 T CA -0.434 61.530 62.100 -0.226 0.000 1.012 139 T CB 0.411 69.232 68.868 -0.079 0.000 1.221 139 T HN -0.127 nan 8.240 nan 0.000 0.499 140 F N 2.147 122.087 119.950 -0.016 0.000 2.422 140 F HA 0.609 5.137 4.527 0.001 0.000 0.333 140 F C 0.366 176.151 175.800 -0.026 0.000 1.095 140 F CA -0.974 57.013 58.000 -0.022 0.000 1.038 140 F CB 1.092 40.088 39.000 -0.008 0.000 1.156 140 F HN 0.319 nan 8.300 nan 0.000 0.483 141 L N 2.413 123.726 121.223 0.150 0.000 2.350 141 L HA 0.389 4.730 4.340 0.002 0.000 0.275 141 L C 0.498 177.406 176.870 0.064 0.000 1.099 141 L CA -0.631 54.243 54.840 0.057 0.000 0.808 141 L CB 1.266 43.311 42.059 -0.024 0.000 1.149 141 L HN 0.750 nan 8.230 nan 0.000 0.442 142 S N 1.663 117.400 115.700 0.063 0.000 2.655 142 S HA 0.168 4.639 4.470 0.002 0.000 0.265 142 S C 0.827 175.484 174.600 0.095 0.000 1.240 142 S CA -0.692 57.557 58.200 0.082 0.000 0.986 142 S CB 1.134 64.384 63.200 0.084 0.000 0.985 142 S HN 0.544 nan 8.310 nan 0.000 0.562 143 L N 0.629 121.946 121.223 0.156 0.000 2.042 143 L HA -0.007 4.334 4.340 0.002 0.000 0.210 143 L C 2.745 179.773 176.870 0.264 0.000 1.076 143 L CA 1.983 56.971 54.840 0.248 0.000 0.749 143 L CB -0.889 41.351 42.059 0.302 0.000 0.893 143 L HN 0.898 nan 8.230 nan 0.000 0.432 144 R N -0.250 120.376 120.500 0.210 0.000 2.115 144 R HA -0.137 4.203 4.340 0.002 0.000 0.230 144 R C 1.822 178.199 176.300 0.128 0.000 1.111 144 R CA 1.683 57.893 56.100 0.184 0.000 0.976 144 R CB -0.705 29.690 30.300 0.158 0.000 0.870 144 R HN 0.388 nan 8.270 nan 0.000 0.445 145 D N -0.400 120.051 120.400 0.084 0.000 2.117 145 D HA -0.117 4.524 4.640 0.002 0.000 0.197 145 D C 1.852 178.159 176.300 0.010 0.000 0.987 145 D CA 1.568 55.592 54.000 0.040 0.000 0.829 145 D CB -0.091 40.721 40.800 0.020 0.000 0.961 145 D HN 0.140 nan 8.370 nan 0.000 0.460 146 V N 0.362 120.252 119.914 -0.040 0.000 2.270 146 V HA -0.195 3.926 4.120 0.002 0.000 0.245 146 V C 2.077 178.120 176.094 -0.086 0.000 1.043 146 V CA 1.333 63.528 62.300 -0.175 0.000 1.014 146 V CB -0.533 31.018 31.823 -0.452 0.000 0.645 146 V HN 0.053 nan 8.190 nan 0.000 0.447 147 F N 0.375 120.416 119.950 0.152 0.000 2.512 147 F HA 0.407 4.935 4.527 0.002 0.000 0.296 147 F C 1.906 177.778 175.800 0.121 0.000 1.110 147 F CA 0.593 58.680 58.000 0.146 0.000 1.446 147 F CB -0.949 38.051 39.000 0.002 0.000 1.092 147 F HN 0.290 nan 8.300 nan 0.000 0.554 148 G N 0.862 109.802 108.800 0.233 0.000 2.611 148 G HA2 -0.427 3.534 3.960 0.002 0.000 0.301 148 G HA3 -0.427 3.534 3.960 0.002 0.000 0.301 148 G C 1.200 176.170 174.900 0.117 0.000 1.233 148 G CA 0.658 45.843 45.100 0.141 0.000 0.993 148 G HN 0.306 nan 8.290 nan 0.000 0.553 149 K N 0.825 121.278 120.400 0.087 0.000 2.442 149 K HA 0.027 4.348 4.320 0.002 0.000 0.198 149 K C 1.794 178.422 176.600 0.046 0.000 1.042 149 K CA 0.997 57.315 56.287 0.051 0.000 0.958 149 K CB -0.092 32.431 32.500 0.037 0.000 0.766 149 K HN 0.408 nan 8.250 nan 0.000 0.474 150 D N 0.685 121.144 120.400 0.098 0.000 2.219 150 D HA -0.095 4.546 4.640 0.002 0.000 0.205 150 D C 0.220 176.476 176.300 -0.073 0.000 0.970 150 D CA 0.643 54.680 54.000 0.060 0.000 0.851 150 D CB 0.042 40.951 40.800 0.181 0.000 0.943 150 D HN 0.041 nan 8.370 nan 0.000 0.488 151 L N 1.420 122.593 121.223 -0.083 0.000 2.265 151 L HA 0.248 4.589 4.340 0.002 0.000 0.288 151 L C -0.881 175.841 176.870 -0.246 0.000 1.058 151 L CA -0.186 54.504 54.840 -0.250 0.000 0.809 151 L CB 0.627 42.541 42.059 -0.241 0.000 1.179 151 L HN -0.221 nan 8.230 nan 0.000 0.429 152 I N 5.619 126.013 120.570 -0.293 0.000 2.509 152 I HA 0.303 4.474 4.170 0.002 0.000 0.293 152 I C -0.810 175.166 176.117 -0.235 0.000 1.020 152 I CA -0.561 60.623 61.300 -0.194 0.000 1.088 152 I CB 1.429 39.380 38.000 -0.083 0.000 1.267 152 I HN 0.462 nan 8.210 nan 0.000 0.430 153 Y N 2.911 123.246 120.300 0.058 0.000 2.387 153 Y HA 0.488 5.039 4.550 0.001 0.000 0.336 153 Y C 0.666 176.762 175.900 0.327 0.000 1.067 153 Y CA -0.502 57.709 58.100 0.186 0.000 1.114 153 Y CB 1.924 40.538 38.460 0.257 0.000 1.208 153 Y HN 0.407 nan 8.280 nan 0.000 0.458 154 T N 4.689 119.488 114.554 0.408 0.000 2.779 154 T HA 0.431 4.782 4.350 0.002 0.000 0.280 154 T C -1.169 173.496 174.700 -0.059 0.000 0.987 154 T CA -0.546 61.636 62.100 0.136 0.000 0.966 154 T CB 0.799 69.606 68.868 -0.102 0.000 0.933 154 T HN 0.358 nan 8.240 nan 0.000 0.442 155 L N 4.319 125.304 121.223 -0.397 0.000 2.295 155 L HA 0.578 4.919 4.340 0.002 0.000 0.285 155 L C -1.623 175.135 176.870 -0.186 0.000 1.035 155 L CA -0.559 53.962 54.840 -0.532 0.000 0.806 155 L CB 0.427 41.687 42.059 -1.332 0.000 1.214 155 L HN 0.579 nan 8.230 nan 0.000 0.426 156 Y N 5.551 125.986 120.300 0.225 0.000 2.335 156 Y HA 0.582 5.133 4.550 0.001 0.000 0.338 156 Y C -0.722 175.522 175.900 0.572 0.000 0.977 156 Y CA -0.340 57.986 58.100 0.377 0.000 1.114 156 Y CB 1.336 40.021 38.460 0.375 0.000 1.182 156 Y HN 0.585 nan 8.280 nan 0.000 0.463 157 Y N 0.320 120.919 120.300 0.499 0.000 2.562 157 Y HA 0.838 5.389 4.550 0.001 0.000 0.345 157 Y C -1.519 174.631 175.900 0.417 0.000 1.045 157 Y CA -2.433 55.785 58.100 0.196 0.000 1.028 157 Y CB 1.341 39.876 38.460 0.125 0.000 1.297 157 Y HN 0.675 nan 8.280 nan 0.000 0.463 158 W N 1.396 122.771 121.300 0.125 0.000 3.173 158 W HA 0.666 5.327 4.660 0.001 0.000 0.313 158 W C -2.224 174.178 176.519 -0.195 0.000 1.228 158 W CA -1.510 55.834 57.345 -0.002 0.000 1.185 158 W CB 0.735 30.155 29.460 -0.066 0.000 1.390 158 W HN 0.751 nan 8.180 nan 0.000 0.568 159 K N 1.061 121.332 120.400 -0.215 0.000 2.280 159 K HA 0.878 5.199 4.320 0.002 0.000 0.234 159 K C -0.466 176.117 176.600 -0.029 0.000 1.028 159 K CA -0.699 55.335 56.287 -0.422 0.000 0.882 159 K CB 1.925 34.010 32.500 -0.692 0.000 1.194 159 K HN 0.456 nan 8.250 nan 0.000 0.458 164 G N 1.520 110.285 108.800 -0.060 0.000 2.659 164 G HA2 0.648 4.609 3.960 0.002 0.000 0.296 164 G HA3 0.648 4.609 3.960 0.002 0.000 0.296 164 G C -1.843 173.036 174.900 -0.034 0.000 1.369 164 G CA -0.615 44.443 45.100 -0.070 0.000 0.937 164 G HN 0.126 nan 8.290 nan 0.000 0.485 165 K N 1.117 121.490 120.400 -0.045 0.000 2.172 165 K HA 0.358 4.678 4.320 0.002 0.000 0.276 165 K C -0.045 176.550 176.600 -0.009 0.000 1.013 165 K CA -0.431 55.891 56.287 0.057 0.000 0.913 165 K CB 1.898 34.462 32.500 0.106 0.000 1.055 165 K HN 0.326 nan 8.250 nan 0.000 0.461 166 K N 1.050 121.326 120.400 -0.206 0.000 2.087 166 K HA 0.273 4.593 4.320 0.002 0.000 0.255 166 K C 0.036 176.425 176.600 -0.353 0.000 0.988 166 K CA -0.553 55.493 56.287 -0.402 0.000 0.915 166 K CB 1.382 33.403 32.500 -0.798 0.000 1.043 166 K HN 0.725 nan 8.250 nan 0.000 0.457 167 T N -2.278 112.196 114.554 -0.133 0.000 2.906 167 T HA 0.801 5.152 4.350 0.002 0.000 0.295 167 T C -1.069 173.706 174.700 0.126 0.000 1.075 167 T CA -0.972 61.109 62.100 -0.031 0.000 1.005 167 T CB 1.933 70.700 68.868 -0.168 0.000 1.136 167 T HN 0.626 nan 8.240 nan 0.000 0.498 168 A N 1.494 124.380 122.820 0.111 0.000 2.587 168 A HA 0.874 5.194 4.320 0.002 0.000 0.293 168 A C -1.118 176.627 177.584 0.269 0.000 1.087 168 A CA -1.049 51.107 52.037 0.199 0.000 0.692 168 A CB 1.646 20.799 19.000 0.255 0.000 1.291 168 A HN 0.889 nan 8.150 nan 0.000 0.407 169 K N -0.205 120.396 120.400 0.334 0.000 2.443 169 K HA 0.822 5.143 4.320 0.002 0.000 0.251 169 K C -1.247 175.463 176.600 0.183 0.000 0.972 169 K CA -0.608 55.881 56.287 0.337 0.000 0.833 169 K CB 2.482 35.069 32.500 0.146 0.000 1.317 169 K HN 0.725 nan 8.250 nan 0.000 0.441 170 T N 0.230 114.802 114.554 0.030 0.000 2.942 170 T HA 0.182 4.533 4.350 0.002 0.000 0.327 170 T C -1.112 173.530 174.700 -0.097 0.000 1.360 170 T CA -0.732 61.266 62.100 -0.169 0.000 1.055 170 T CB 0.765 69.286 68.868 -0.579 0.000 1.261 170 T HN 0.747 nan 8.240 nan 0.000 0.485 171 N N 1.508 120.160 118.700 -0.080 0.000 2.251 171 N HA 0.176 4.917 4.740 0.002 0.000 0.217 171 N C 0.505 175.996 175.510 -0.031 0.000 1.124 171 N CA -0.025 52.996 53.050 -0.048 0.000 0.843 171 N CB 0.223 38.691 38.487 -0.031 0.000 1.024 171 N HN 0.721 nan 8.380 nan 0.000 0.501 172 T N -2.768 111.748 114.554 -0.064 0.000 2.735 172 T HA 0.409 4.760 4.350 0.002 0.000 0.262 172 T C 0.078 174.764 174.700 -0.022 0.000 0.955 172 T CA -0.604 61.469 62.100 -0.045 0.000 1.022 172 T CB 0.546 69.360 68.868 -0.090 0.000 1.455 172 T HN -0.121 nan 8.240 nan 0.000 0.583 173 N N 0.817 119.482 118.700 -0.060 0.000 2.238 173 N HA 0.264 5.005 4.740 0.002 0.000 0.222 173 N C -0.812 174.582 175.510 -0.194 0.000 1.133 173 N CA -0.426 52.568 53.050 -0.094 0.000 0.854 173 N CB 0.338 38.803 38.487 -0.037 0.000 1.041 173 N HN 0.683 nan 8.380 nan 0.000 0.510 174 E N -0.605 119.426 120.200 -0.282 0.000 2.408 174 E HA 0.406 4.757 4.350 0.002 0.000 0.275 174 E C -1.289 175.069 176.600 -0.404 0.000 0.935 174 E CA -0.816 55.443 56.400 -0.234 0.000 0.775 174 E CB 1.490 31.123 29.700 -0.112 0.000 1.277 174 E HN -0.169 nan 8.360 nan 0.000 0.455 175 F N 0.728 120.614 119.950 -0.107 0.000 2.551 175 F HA 0.480 5.008 4.527 0.001 0.000 0.316 175 F C -0.756 174.959 175.800 -0.142 0.000 1.089 175 F CA -1.113 56.820 58.000 -0.112 0.000 0.915 175 F CB 1.911 40.827 39.000 -0.141 0.000 1.186 175 F HN 0.292 nan 8.300 nan 0.000 0.456 176 L N 5.587 126.845 121.223 0.058 0.000 2.342 176 L HA 0.679 5.020 4.340 0.002 0.000 0.276 176 L C -0.687 176.156 176.870 -0.044 0.000 0.997 176 L CA -0.554 54.273 54.840 -0.022 0.000 0.838 176 L CB 0.845 42.889 42.059 -0.026 0.000 1.224 176 L HN 0.557 nan 8.230 nan 0.000 0.416 177 I N -0.331 120.162 120.570 -0.129 0.000 2.910 177 I HA 0.647 4.818 4.170 0.002 0.000 0.310 177 I C -0.884 175.137 176.117 -0.160 0.000 1.043 177 I CA -0.785 60.404 61.300 -0.184 0.000 1.053 177 I CB 2.095 39.824 38.000 -0.451 0.000 1.242 177 I HN 0.322 nan 8.210 nan 0.000 0.452 178 D N 3.102 123.432 120.400 -0.116 0.000 2.198 178 D HA 0.479 5.120 4.640 0.002 0.000 0.245 178 D C -0.495 175.732 176.300 -0.123 0.000 1.079 178 D CA 0.030 53.984 54.000 -0.078 0.000 0.854 178 D CB 2.381 43.174 40.800 -0.011 0.000 1.148 178 D HN 0.530 nan 8.370 nan 0.000 0.456 179 V N -0.223 119.611 119.914 -0.133 0.000 2.815 179 V HA 0.483 4.604 4.120 0.002 0.000 0.314 179 V C -0.084 176.047 176.094 0.062 0.000 1.064 179 V CA -1.044 61.141 62.300 -0.191 0.000 0.952 179 V CB 2.121 33.732 31.823 -0.354 0.000 1.020 179 V HN 0.198 nan 8.190 nan 0.000 0.439 180 D N 2.653 123.221 120.400 0.281 0.000 2.383 180 D HA 0.182 4.823 4.640 0.002 0.000 0.252 180 D C 0.258 176.675 176.300 0.195 0.000 1.166 180 D CA 0.163 54.308 54.000 0.242 0.000 0.879 180 D CB 1.233 42.184 40.800 0.253 0.000 1.164 180 D HN 0.834 nan 8.370 nan 0.000 0.462 181 K N 1.099 121.562 120.400 0.106 0.000 2.489 181 K HA 0.186 4.507 4.320 0.002 0.000 0.278 181 K C 0.707 177.340 176.600 0.055 0.000 1.000 181 K CA 0.262 56.590 56.287 0.069 0.000 1.012 181 K CB 0.206 32.733 32.500 0.044 0.000 0.903 181 K HN 0.551 nan 8.250 nan 0.000 0.485 182 G N 2.852 111.676 108.800 0.041 0.000 2.272 182 G HA2 -0.199 3.762 3.960 0.002 0.000 0.280 182 G HA3 -0.199 3.762 3.960 0.002 0.000 0.280 182 G C -0.868 174.029 174.900 -0.005 0.000 1.067 182 G CA 0.229 45.338 45.100 0.015 0.000 0.902 182 G HN 0.654 nan 8.290 nan 0.000 0.500 183 E N -0.259 119.945 120.200 0.006 0.000 2.290 183 E HA 0.239 4.590 4.350 0.002 0.000 0.274 183 E C -0.487 176.058 176.600 -0.093 0.000 0.889 183 E CA -0.756 55.587 56.400 -0.094 0.000 0.760 183 E CB 1.175 30.770 29.700 -0.175 0.000 1.206 183 E HN 0.414 nan 8.360 nan 0.000 0.419 184 N N 2.109 120.699 118.700 -0.183 0.000 2.426 184 N HA 0.253 4.994 4.740 0.002 0.000 0.257 184 N C -1.008 174.302 175.510 -0.334 0.000 1.002 184 N CA -0.214 52.738 53.050 -0.163 0.000 0.942 184 N CB 0.737 39.140 38.487 -0.140 0.000 1.112 184 N HN 0.222 nan 8.380 nan 0.000 0.499 185 Y N 1.104 121.187 120.300 -0.363 0.000 2.352 185 Y HA 0.370 4.921 4.550 0.001 0.000 0.326 185 Y C 0.393 175.702 175.900 -0.985 0.000 1.166 185 Y CA -0.676 57.022 58.100 -0.670 0.000 1.182 185 Y CB 1.060 39.046 38.460 -0.790 0.000 1.216 185 Y HN 0.375 nan 8.280 nan 0.000 0.474 186 c N 3.199 121.100 118.600 -1.165 0.000 2.435 186 c HA 0.714 5.285 4.570 0.002 0.000 0.333 186 c C -0.834 172.289 174.090 -1.611 0.000 1.202 186 c CA -1.051 54.573 56.329 -1.174 0.000 1.830 186 c CB -0.152 41.733 42.510 -1.041 0.000 2.326 186 c HN 0.614 nan 8.230 nan 0.000 0.507 187 F N 1.184 120.858 119.950 -0.459 0.000 2.599 187 F HA 0.700 5.228 4.527 0.001 0.000 0.311 187 F C 0.296 176.124 175.800 0.047 0.000 1.076 187 F CA -0.363 57.522 58.000 -0.193 0.000 0.937 187 F CB 1.786 40.809 39.000 0.039 0.000 1.282 187 F HN 0.590 nan 8.300 nan 0.000 0.460 188 S N 0.505 116.456 115.700 0.417 0.000 2.537 188 S HA 0.851 5.322 4.470 0.002 0.000 0.270 188 S C -1.346 173.476 174.600 0.369 0.000 1.142 188 S CA -0.821 57.607 58.200 0.380 0.000 0.870 188 S CB 1.416 64.877 63.200 0.436 0.000 1.112 188 S HN 1.116 nan 8.310 nan 0.000 0.466 189 V N -0.507 119.567 119.914 0.266 0.000 2.823 189 V HA 0.829 4.950 4.120 0.002 0.000 0.312 189 V C -0.859 175.422 176.094 0.312 0.000 1.072 189 V CA -0.613 61.839 62.300 0.254 0.000 0.937 189 V CB 1.559 33.460 31.823 0.130 0.000 1.013 189 V HN 1.161 nan 8.190 nan 0.000 0.430 190 Q N 2.024 122.050 119.800 0.377 0.000 2.372 190 Q HA 0.796 5.136 4.340 0.002 0.000 0.273 190 Q C -0.767 175.441 176.000 0.347 0.000 1.078 190 Q CA -0.691 55.314 55.803 0.337 0.000 0.806 190 Q CB 2.333 31.284 28.738 0.354 0.000 1.332 190 Q HN 1.331 nan 8.270 nan 0.000 0.435 191 A N 2.533 125.499 122.820 0.244 0.000 2.310 191 A HA 0.716 5.037 4.320 0.002 0.000 0.299 191 A C -0.987 176.555 177.584 -0.070 0.000 1.147 191 A CA -0.340 51.711 52.037 0.024 0.000 0.818 191 A CB 0.994 19.983 19.000 -0.019 0.000 1.096 191 A HN 0.466 nan 8.150 nan 0.000 0.495 192 V N 2.769 122.579 119.914 -0.173 0.000 2.932 192 V HA 0.379 4.500 4.120 0.002 0.000 0.307 192 V C -0.717 175.240 176.094 -0.229 0.000 1.147 192 V CA -0.167 62.044 62.300 -0.148 0.000 0.951 192 V CB 2.014 33.802 31.823 -0.059 0.000 1.031 192 V HN 0.764 nan 8.190 nan 0.000 0.426 193 I N 6.061 126.490 120.570 -0.235 0.000 2.555 193 I HA 0.286 4.457 4.170 0.002 0.000 0.275 193 I C -1.303 174.728 176.117 -0.144 0.000 1.082 193 I CA -1.656 59.491 61.300 -0.256 0.000 1.167 193 I CB 2.215 39.970 38.000 -0.410 0.000 1.312 193 I HN 0.500 nan 8.210 nan 0.000 0.493 194 P HA -0.218 nan 4.420 nan 0.000 0.217 194 P C 1.391 178.668 177.300 -0.038 0.000 1.148 194 P CA 1.439 64.507 63.100 -0.053 0.000 0.828 194 P CB 0.122 31.801 31.700 -0.035 0.000 0.783 195 S N -1.751 113.929 115.700 -0.034 0.000 2.515 195 S HA -0.025 4.446 4.470 0.002 0.000 0.231 195 S C 1.232 175.826 174.600 -0.009 0.000 0.987 195 S CA -0.069 58.127 58.200 -0.008 0.000 0.936 195 S CB -0.687 62.526 63.200 0.021 0.000 0.766 195 S HN 0.083 nan 8.310 nan 0.000 0.528 196 R N 1.020 121.496 120.500 -0.039 0.000 2.707 196 R HA 0.285 4.626 4.340 0.002 0.000 0.270 196 R C 1.618 177.902 176.300 -0.025 0.000 1.083 196 R CA 0.701 56.778 56.100 -0.038 0.000 1.182 196 R CB 0.392 30.644 30.300 -0.080 0.000 1.084 196 R HN 0.503 nan 8.270 nan 0.000 0.528 197 T N -2.868 111.676 114.554 -0.017 0.000 3.023 197 T HA 0.178 4.529 4.350 0.002 0.000 0.249 197 T C 0.583 175.276 174.700 -0.012 0.000 1.050 197 T CA -0.114 61.980 62.100 -0.010 0.000 1.088 197 T CB 0.425 69.292 68.868 -0.003 0.000 0.946 197 T HN 0.226 nan 8.240 nan 0.000 0.480 198 V N 0.917 120.820 119.914 -0.018 0.000 3.102 198 V HA 0.498 4.619 4.120 0.002 0.000 0.312 198 V C 0.302 176.378 176.094 -0.030 0.000 1.135 198 V CA -1.417 60.874 62.300 -0.015 0.000 1.022 198 V CB 1.207 33.029 31.823 -0.002 0.000 1.056 198 V HN 0.546 nan 8.190 nan 0.000 0.436 199 N N 0.395 119.081 118.700 -0.025 0.000 2.727 199 N HA -0.206 4.535 4.740 0.002 0.000 0.249 199 N C 1.218 176.685 175.510 -0.072 0.000 1.048 199 N CA 0.638 53.665 53.050 -0.039 0.000 0.714 199 N CB -0.171 38.294 38.487 -0.037 0.000 0.959 199 N HN 0.728 nan 8.380 nan 0.000 0.544 200 R N -0.084 120.378 120.500 -0.063 0.000 2.153 200 R HA 0.045 4.386 4.340 0.002 0.000 0.218 200 R C 0.130 176.374 176.300 -0.093 0.000 1.072 200 R CA 0.945 56.994 56.100 -0.085 0.000 0.990 200 R CB 0.115 30.381 30.300 -0.057 0.000 0.889 200 R HN 0.299 nan 8.270 nan 0.000 0.452 201 K N 0.389 120.755 120.400 -0.057 0.000 2.385 201 K HA 0.269 4.590 4.320 0.002 0.000 0.248 201 K C -0.422 176.166 176.600 -0.020 0.000 0.955 201 K CA -0.588 55.679 56.287 -0.034 0.000 0.816 201 K CB 2.273 34.777 32.500 0.006 0.000 1.250 201 K HN -0.059 nan 8.250 nan 0.000 0.434 202 S N -0.297 115.405 115.700 0.002 0.000 2.713 202 S HA 0.321 4.792 4.470 0.002 0.000 0.277 202 S C 0.465 175.093 174.600 0.046 0.000 1.168 202 S CA -0.634 57.581 58.200 0.024 0.000 0.994 202 S CB 0.782 64.014 63.200 0.053 0.000 1.054 202 S HN 0.644 nan 8.310 nan 0.000 0.555 203 T N -0.846 113.736 114.554 0.048 0.000 2.788 203 T HA 0.367 4.718 4.350 0.002 0.000 0.280 203 T C -0.558 174.187 174.700 0.076 0.000 0.984 203 T CA -0.719 61.409 62.100 0.047 0.000 0.972 203 T CB -0.113 68.775 68.868 0.034 0.000 1.039 203 T HN 0.582 nan 8.240 nan 0.000 0.530 204 D N 1.538 121.977 120.400 0.066 0.000 2.341 204 D HA 0.309 4.950 4.640 0.002 0.000 0.245 204 D C 0.703 177.064 176.300 0.101 0.000 1.106 204 D CA -0.110 53.948 54.000 0.098 0.000 0.905 204 D CB 1.142 41.970 40.800 0.046 0.000 1.202 204 D HN 0.750 nan 8.370 nan 0.000 0.426 205 S N 1.376 117.155 115.700 0.130 0.000 2.589 205 S HA 0.343 4.814 4.470 0.002 0.000 0.265 205 S C -2.480 172.184 174.600 0.107 0.000 1.342 205 S CA -1.070 57.194 58.200 0.106 0.000 1.005 205 S CB 0.505 63.766 63.200 0.102 0.000 0.909 205 S HN 0.111 nan 8.310 nan 0.000 0.555 206 P HA 0.234 nan 4.420 nan 0.000 0.272 206 P C -0.791 176.586 177.300 0.128 0.000 1.223 206 P CA -0.541 62.614 63.100 0.091 0.000 0.784 206 P CB 0.349 32.088 31.700 0.065 0.000 0.923 207 V N 3.280 123.289 119.914 0.157 0.000 2.686 207 V HA 0.134 4.255 4.120 0.002 0.000 0.295 207 V C 0.550 176.752 176.094 0.180 0.000 1.055 207 V CA 0.400 62.821 62.300 0.203 0.000 1.050 207 V CB 0.305 32.281 31.823 0.254 0.000 0.984 207 V HN 0.490 nan 8.190 nan 0.000 0.482 208 E N 2.431 122.778 120.200 0.244 0.000 2.248 208 E HA 0.510 4.860 4.350 0.002 0.000 0.267 208 E C -1.308 175.544 176.600 0.420 0.000 0.877 208 E CA -0.326 56.295 56.400 0.369 0.000 0.759 208 E CB 2.028 31.942 29.700 0.356 0.000 1.182 208 E HN 0.680 nan 8.360 nan 0.000 0.418 209 c N 2.219 120.972 118.600 0.256 0.000 2.614 209 c HA 0.544 5.115 4.570 0.002 0.000 0.320 209 c C 0.458 174.444 174.090 -0.173 0.000 1.200 209 c CA -0.822 55.478 56.329 -0.048 0.000 1.700 209 c CB 0.927 43.384 42.510 -0.089 0.000 2.275 209 c HN 0.686 nan 8.230 nan 0.000 0.492 210 M N 2.134 121.544 119.600 -0.316 0.000 2.217 210 M HA 0.546 5.026 4.480 0.002 0.000 0.354 210 M C 0.618 176.840 176.300 -0.130 0.000 1.225 210 M CA 0.904 56.043 55.300 -0.268 0.000 1.137 210 M CB 0.603 33.091 32.600 -0.186 0.000 1.576 210 M HN 1.021 nan 8.290 nan 0.000 0.461 211 G N 0.000 108.756 108.800 -0.073 0.000 5.446 211 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 211 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 211 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925