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 2a69_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N -0.875 120.352 121.223 0.008 0.000 2.588 2 L HA 0.306 4.646 4.340 0.000 0.000 0.194 2 L C 0.983 177.860 176.870 0.011 0.000 1.070 2 L CA 0.412 55.257 54.840 0.009 0.000 0.852 2 L CB 0.097 42.160 42.059 0.007 0.000 1.199 2 L HN 0.931 nan 8.230 nan 0.000 0.486 3 D N -0.145 120.262 120.400 0.011 0.000 2.296 3 D HA -0.064 4.576 4.640 0.000 0.000 0.248 3 D C 2.001 178.310 176.300 0.016 0.000 1.162 3 D CA 1.431 55.438 54.000 0.012 0.000 0.956 3 D CB 0.219 41.025 40.800 0.011 0.000 1.011 3 D HN -0.065 nan 8.370 nan 0.000 0.404 4 S N -0.717 114.993 115.700 0.016 0.000 2.395 4 S HA 0.002 4.472 4.470 0.000 0.000 0.225 4 S C 1.799 176.412 174.600 0.021 0.000 1.027 4 S CA 0.670 58.883 58.200 0.020 0.000 0.965 4 S CB -0.066 63.147 63.200 0.021 0.000 0.812 4 S HN 0.089 nan 8.310 nan 0.000 0.482 5 K N 1.277 121.687 120.400 0.017 0.000 2.137 5 K HA 0.234 4.554 4.320 0.000 0.000 0.202 5 K C 1.859 178.469 176.600 0.017 0.000 1.052 5 K CA 0.277 56.573 56.287 0.015 0.000 0.961 5 K CB -0.460 32.046 32.500 0.010 0.000 0.741 5 K HN 0.151 nan 8.250 nan 0.000 0.452 6 L N 1.469 122.701 121.223 0.016 0.000 2.083 6 L HA -0.062 4.278 4.340 0.000 0.000 0.209 6 L C 0.686 177.569 176.870 0.022 0.000 1.083 6 L CA 1.533 56.383 54.840 0.017 0.000 0.752 6 L CB -0.273 41.794 42.059 0.014 0.000 0.899 6 L HN -0.052 nan 8.230 nan 0.000 0.433 7 K N 0.948 121.362 120.400 0.024 0.000 2.054 7 K HA 0.320 4.640 4.320 0.000 0.000 0.242 7 K C -0.787 175.834 176.600 0.035 0.000 1.157 7 K CA 0.304 56.608 56.287 0.029 0.000 1.079 7 K CB -0.466 32.051 32.500 0.028 0.000 1.331 7 K HN 0.343 nan 8.250 nan 0.000 0.317 8 A N 4.329 127.172 122.820 0.038 0.000 2.454 8 A HA 0.506 4.826 4.320 0.000 0.000 0.302 8 A C -2.651 174.968 177.584 0.057 0.000 1.079 8 A CA -1.761 50.302 52.037 0.043 0.000 0.731 8 A CB 1.041 20.061 19.000 0.034 0.000 1.299 8 A HN 0.446 nan 8.150 nan 0.000 0.413 9 P HA 0.082 nan 4.420 nan 0.000 0.250 9 P C -0.486 176.887 177.300 0.121 0.000 1.161 9 P CA 0.459 63.617 63.100 0.097 0.000 0.863 9 P CB 0.049 31.812 31.700 0.106 0.000 0.827 10 V N 6.329 126.304 119.914 0.101 0.000 2.390 10 V HA -0.014 4.106 4.120 0.000 0.000 0.260 10 V C 0.493 176.671 176.094 0.141 0.000 1.043 10 V CA -0.012 62.350 62.300 0.104 0.000 1.047 10 V CB -1.076 30.782 31.823 0.057 0.000 1.066 10 V HN 0.388 nan 8.190 nan 0.000 0.481 11 F N 5.670 125.635 119.950 0.025 0.000 2.434 11 F HA 0.412 4.939 4.527 0.000 0.000 0.358 11 F C 0.694 176.514 175.800 0.032 0.000 1.136 11 F CA 0.143 58.167 58.000 0.040 0.000 1.157 11 F CB 0.713 39.737 39.000 0.040 0.000 1.167 11 F HN 0.494 nan 8.300 nan 0.000 0.539 12 T N 5.283 119.658 114.554 -0.299 0.000 2.855 12 T HA 0.753 5.103 4.350 0.000 0.000 0.281 12 T C -1.213 173.236 174.700 -0.417 0.000 1.007 12 T CA -0.544 61.408 62.100 -0.246 0.000 1.009 12 T CB 1.211 69.994 68.868 -0.142 0.000 0.983 12 T HN 0.334 nan 8.240 nan 0.000 0.455 13 V N 4.667 124.383 119.914 -0.330 0.000 2.962 13 V HA 0.696 4.816 4.120 0.000 0.000 0.313 13 V C -0.574 175.287 176.094 -0.388 0.000 1.099 13 V CA -1.085 60.944 62.300 -0.451 0.000 0.971 13 V CB 2.349 33.945 31.823 -0.378 0.000 1.028 13 V HN 0.918 nan 8.190 nan 0.000 0.430 14 R N 1.518 121.703 120.500 -0.524 0.000 2.507 14 R HA 0.594 4.934 4.340 0.000 0.000 0.298 14 R C -1.037 174.926 176.300 -0.563 0.000 1.087 14 R CA -0.402 55.428 56.100 -0.450 0.000 0.917 14 R CB 1.956 32.006 30.300 -0.416 0.000 1.173 14 R HN 0.697 nan 8.270 nan 0.000 0.472 15 T N 1.542 115.845 114.554 -0.418 0.000 2.879 15 T HA 0.160 4.510 4.350 0.000 0.000 0.290 15 T C -1.132 173.420 174.700 -0.247 0.000 0.993 15 T CA -0.596 61.275 62.100 -0.381 0.000 0.975 15 T CB 1.541 70.232 68.868 -0.295 0.000 0.981 15 T HN 0.488 nan 8.240 nan 0.000 0.439 16 Q N 4.047 123.709 119.800 -0.230 0.000 2.333 16 Q HA 0.553 4.893 4.340 0.000 0.000 0.265 16 Q C 0.547 176.515 176.000 -0.053 0.000 0.989 16 Q CA 0.397 56.127 55.803 -0.123 0.000 0.842 16 Q CB 1.032 29.704 28.738 -0.111 0.000 1.262 16 Q HN 1.254 nan 8.270 nan 0.000 0.451 17 G N 4.348 113.130 108.800 -0.031 0.000 2.601 17 G HA2 -0.330 3.630 3.960 0.000 0.000 0.252 17 G HA3 -0.330 3.630 3.960 0.000 0.000 0.252 17 G C 0.186 175.089 174.900 0.005 0.000 1.294 17 G CA 0.187 45.287 45.100 -0.000 0.000 0.912 17 G HN 0.804 nan 8.290 nan 0.000 0.574 18 R N 0.269 120.785 120.500 0.028 0.000 2.365 18 R HA 0.256 4.596 4.340 0.000 0.000 0.223 18 R C 1.670 178.008 176.300 0.064 0.000 0.899 18 R CA 1.146 57.269 56.100 0.039 0.000 1.059 18 R CB 0.292 30.613 30.300 0.035 0.000 1.086 18 R HN 0.525 nan 8.270 nan 0.000 0.522 19 E N 1.041 121.287 120.200 0.077 0.000 2.045 19 E HA -0.014 4.336 4.350 0.000 0.000 0.190 19 E C 0.151 176.815 176.600 0.107 0.000 0.968 19 E CA 0.744 57.215 56.400 0.119 0.000 0.813 19 E CB -0.142 29.646 29.700 0.147 0.000 0.780 19 E HN 0.280 nan 8.360 nan 0.000 0.455 20 Y N 0.148 120.359 120.300 -0.149 0.000 2.361 20 Y HA 0.555 5.105 4.550 0.000 0.000 0.332 20 Y C -0.363 175.340 175.900 -0.328 0.000 1.101 20 Y CA -0.914 56.945 58.100 -0.402 0.000 1.137 20 Y CB 1.394 39.592 38.460 -0.437 0.000 1.207 20 Y HN 0.079 nan 8.280 nan 0.000 0.463 21 G N 5.830 114.605 108.800 -0.042 0.000 2.618 21 G HA2 0.241 4.202 3.960 0.000 0.000 0.280 21 G HA3 0.241 4.202 3.960 0.000 0.000 0.280 21 G C -1.817 172.767 174.900 -0.527 0.000 1.458 21 G CA -0.686 44.159 45.100 -0.425 0.000 1.224 21 G HN 0.663 nan 8.290 nan 0.000 0.576 22 E N 0.912 120.609 120.200 -0.838 0.000 2.283 22 E HA 0.587 4.937 4.350 0.000 0.000 0.271 22 E C -1.171 174.996 176.600 -0.722 0.000 1.031 22 E CA -0.389 55.720 56.400 -0.484 0.000 0.868 22 E CB 1.854 31.297 29.700 -0.428 0.000 1.094 22 E HN 0.371 nan 8.360 nan 0.000 0.401 23 F N 0.674 120.518 119.950 -0.177 0.000 2.671 23 F HA 0.245 4.772 4.527 0.000 0.000 0.332 23 F C -0.486 175.174 175.800 -0.234 0.000 1.189 23 F CA -0.930 56.904 58.000 -0.276 0.000 0.988 23 F CB 1.303 40.162 39.000 -0.235 0.000 1.258 23 F HN 0.103 nan 8.300 nan 0.000 0.471 24 V N 4.606 124.432 119.914 -0.147 0.000 2.612 24 V HA 0.572 4.692 4.120 0.000 0.000 0.301 24 V C -0.560 175.473 176.094 -0.101 0.000 1.046 24 V CA -0.829 61.422 62.300 -0.081 0.000 0.946 24 V CB 2.229 34.006 31.823 -0.076 0.000 1.003 24 V HN 0.672 nan 8.190 nan 0.000 0.459 25 L N 4.790 126.013 121.223 -0.001 0.000 2.611 25 L HA 0.631 4.971 4.340 0.000 0.000 0.263 25 L C -1.061 175.852 176.870 0.072 0.000 0.969 25 L CA -0.020 54.853 54.840 0.054 0.000 0.894 25 L CB 1.211 43.343 42.059 0.121 0.000 1.229 25 L HN 0.859 nan 8.230 nan 0.000 0.416 26 E N 5.332 125.571 120.200 0.065 0.000 2.430 26 E HA 0.645 4.995 4.350 0.000 0.000 0.279 26 E C -3.152 173.485 176.600 0.062 0.000 1.003 26 E CA -1.981 54.459 56.400 0.066 0.000 0.801 26 E CB 2.506 32.238 29.700 0.053 0.000 1.313 26 E HN 0.244 nan 8.360 nan 0.000 0.459 27 P HA 0.491 nan 4.420 nan 0.000 0.278 27 P C -0.702 176.652 177.300 0.090 0.000 1.258 27 P CA -0.556 62.583 63.100 0.065 0.000 0.811 27 P CB 0.817 32.548 31.700 0.052 0.000 1.063 28 L N 0.595 121.881 121.223 0.104 0.000 2.371 28 L HA 0.341 4.681 4.340 0.000 0.000 0.262 28 L C 1.061 178.015 176.870 0.140 0.000 1.006 28 L CA -0.953 53.987 54.840 0.167 0.000 0.818 28 L CB 2.221 44.401 42.059 0.201 0.000 1.354 28 L HN 0.364 nan 8.230 nan 0.000 0.415 29 E N 1.295 121.626 120.200 0.219 0.000 4.410 29 E HA 0.008 4.358 4.350 0.000 0.000 0.581 29 E C -0.067 176.382 176.600 -0.251 0.000 0.467 29 E CA 0.257 56.657 56.400 -0.000 0.000 3.898 29 E CB 0.262 30.000 29.700 0.063 0.000 2.325 29 E HN 0.386 nan 8.360 nan 0.000 0.307 30 R N -0.960 119.204 120.500 -0.560 0.000 2.255 30 R HA 0.339 4.679 4.340 0.000 0.000 0.326 30 R C 0.037 175.943 176.300 -0.656 0.000 0.986 30 R CA 0.679 56.501 56.100 -0.462 0.000 0.847 30 R CB 0.532 30.645 30.300 -0.310 0.000 1.111 30 R HN 0.595 nan 8.270 nan 0.000 0.452 31 G N 3.908 112.520 108.800 -0.313 0.000 2.295 31 G HA2 -0.283 3.677 3.960 0.000 0.000 0.287 31 G HA3 -0.283 3.677 3.960 0.000 0.000 0.287 31 G C 0.042 174.923 174.900 -0.031 0.000 1.055 31 G CA 0.435 45.445 45.100 -0.149 0.000 0.922 31 G HN 0.728 nan 8.290 nan 0.000 0.503 32 F N -0.836 119.143 119.950 0.048 0.000 2.653 32 F HA 0.201 4.728 4.527 0.000 0.000 0.288 32 F C 2.652 178.468 175.800 0.027 0.000 1.121 32 F CA 0.201 58.220 58.000 0.032 0.000 1.384 32 F CB 0.171 39.184 39.000 0.022 0.000 1.115 32 F HN 0.316 nan 8.300 nan 0.000 0.599 33 G N 0.599 109.544 108.800 0.241 0.000 2.469 33 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 33 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 33 G C 1.602 176.578 174.900 0.127 0.000 1.136 33 G CA 1.304 46.503 45.100 0.164 0.000 0.759 33 G HN 0.183 nan 8.290 nan 0.000 0.562 34 V N 0.831 120.907 119.914 0.270 0.000 2.307 34 V HA -0.161 3.959 4.120 0.000 0.000 0.245 34 V C 3.108 179.292 176.094 0.149 0.000 1.045 34 V CA 2.277 64.797 62.300 0.365 0.000 1.024 34 V CB -1.056 30.955 31.823 0.314 0.000 0.651 34 V HN 0.376 nan 8.190 nan 0.000 0.449 35 T N 0.651 115.304 114.554 0.164 0.000 2.778 35 T HA -0.136 4.214 4.350 0.000 0.000 0.269 35 T C 1.702 176.397 174.700 -0.008 0.000 1.050 35 T CA 1.650 63.823 62.100 0.121 0.000 1.137 35 T CB -0.219 68.789 68.868 0.235 0.000 0.860 35 T HN 0.342 nan 8.240 nan 0.000 0.468 36 L N -0.205 120.971 121.223 -0.077 0.000 2.262 36 L HA 0.289 4.629 4.340 0.000 0.000 0.197 36 L C 3.104 179.777 176.870 -0.329 0.000 1.073 36 L CA 0.783 55.528 54.840 -0.158 0.000 0.800 36 L CB -1.186 40.803 42.059 -0.116 0.000 0.987 36 L HN 0.249 nan 8.230 nan 0.000 0.470 37 G N 0.643 109.041 108.800 -0.670 0.000 2.476 37 G HA2 -0.377 3.583 3.960 0.000 0.000 0.218 37 G HA3 -0.377 3.583 3.960 0.000 0.000 0.218 37 G C 1.301 175.624 174.900 -0.962 0.000 1.164 37 G CA 1.398 45.684 45.100 -1.357 0.000 0.768 37 G HN 0.475 nan 8.290 nan 0.000 0.560 38 N N 0.963 119.325 118.700 -0.563 0.000 2.058 38 N HA -0.084 4.656 4.740 0.000 0.000 0.191 38 N C -0.235 175.271 175.510 -0.007 0.000 1.037 38 N CA 1.316 54.393 53.050 0.045 0.000 0.848 38 N CB -0.305 38.299 38.487 0.195 0.000 1.021 38 N HN 0.188 nan 8.380 nan 0.000 0.422 39 P HA -0.125 nan 4.420 nan 0.000 0.214 39 P C 1.567 178.841 177.300 -0.043 0.000 1.163 39 P CA 1.087 64.166 63.100 -0.035 0.000 0.883 39 P CB -0.107 31.567 31.700 -0.044 0.000 0.788 40 L N -0.808 120.364 121.223 -0.085 0.000 2.051 40 L HA -0.249 4.091 4.340 0.000 0.000 0.214 40 L C 2.792 179.642 176.870 -0.033 0.000 1.076 40 L CA 1.871 56.665 54.840 -0.076 0.000 0.758 40 L CB -0.906 41.079 42.059 -0.123 0.000 0.890 40 L HN 0.009 nan 8.230 nan 0.000 0.433 41 R N 0.796 121.290 120.500 -0.010 0.000 2.080 41 R HA -0.181 4.159 4.340 0.000 0.000 0.236 41 R C 2.458 178.792 176.300 0.057 0.000 1.137 41 R CA 1.601 57.740 56.100 0.066 0.000 0.943 41 R CB -0.172 30.222 30.300 0.157 0.000 0.846 41 R HN 0.290 nan 8.270 nan 0.000 0.431 42 R N 0.025 120.552 120.500 0.045 0.000 2.127 42 R HA -0.104 4.236 4.340 0.000 0.000 0.238 42 R C 2.191 178.506 176.300 0.025 0.000 1.134 42 R CA 1.273 57.395 56.100 0.036 0.000 0.975 42 R CB -0.181 30.135 30.300 0.026 0.000 0.865 42 R HN 0.316 nan 8.270 nan 0.000 0.447 43 I N 0.375 120.953 120.570 0.014 0.000 2.235 43 I HA -0.159 4.011 4.170 0.000 0.000 0.241 43 I C 2.229 178.360 176.117 0.024 0.000 1.085 43 I CA 0.926 62.234 61.300 0.014 0.000 1.378 43 I CB -1.104 36.896 38.000 0.000 0.000 1.076 43 I HN 0.090 nan 8.210 nan 0.000 0.415 44 L N 0.145 121.381 121.223 0.021 0.000 2.270 44 L HA -0.199 4.141 4.340 0.000 0.000 0.217 44 L C 2.321 179.223 176.870 0.053 0.000 1.107 44 L CA 1.553 56.412 54.840 0.033 0.000 0.772 44 L CB -0.420 41.662 42.059 0.038 0.000 0.902 44 L HN 0.196 nan 8.230 nan 0.000 0.439 45 L N -2.808 118.447 121.223 0.054 0.000 2.388 45 L HA 0.034 4.374 4.340 0.000 0.000 0.209 45 L C 2.399 179.305 176.870 0.060 0.000 1.061 45 L CA 0.850 55.726 54.840 0.060 0.000 0.834 45 L CB -0.229 41.864 42.059 0.056 0.000 1.029 45 L HN 0.223 nan 8.230 nan 0.000 0.473 46 S N -1.865 113.866 115.700 0.052 0.000 2.404 46 S HA 0.000 4.470 4.470 0.000 0.000 0.223 46 S C 1.955 176.591 174.600 0.060 0.000 1.040 46 S CA 0.715 58.948 58.200 0.056 0.000 0.957 46 S CB -0.173 63.053 63.200 0.043 0.000 0.826 46 S HN 0.222 nan 8.310 nan 0.000 0.491 47 S N 1.958 117.688 115.700 0.050 0.000 2.362 47 S HA 0.295 4.765 4.470 0.000 0.000 0.221 47 S C 0.845 175.468 174.600 0.038 0.000 1.032 47 S CA 0.132 58.361 58.200 0.048 0.000 0.973 47 S CB -0.578 62.650 63.200 0.048 0.000 0.849 47 S HN 0.446 nan 8.310 nan 0.000 0.465 48 I N 4.804 125.395 120.570 0.034 0.000 2.741 48 I HA 0.042 4.212 4.170 0.000 0.000 0.288 48 I C -2.053 174.077 176.117 0.023 0.000 1.192 48 I CA -1.363 59.951 61.300 0.024 0.000 1.426 48 I CB 0.359 38.376 38.000 0.028 0.000 1.367 48 I HN 0.130 nan 8.210 nan 0.000 0.563 49 P HA 0.357 nan 4.420 nan 0.000 0.279 49 P C -0.243 177.029 177.300 -0.047 0.000 1.252 49 P CA -0.075 62.989 63.100 -0.060 0.000 0.811 49 P CB 2.034 33.678 31.700 -0.093 0.000 1.035 50 G N 0.253 109.009 108.800 -0.074 0.000 2.726 50 G HA2 0.612 4.572 3.960 0.000 0.000 0.198 50 G HA3 0.612 4.572 3.960 0.000 0.000 0.198 50 G C -1.206 173.723 174.900 0.049 0.000 1.195 50 G CA -0.219 44.875 45.100 -0.010 0.000 0.951 50 G HN 0.736 nan 8.290 nan 0.000 0.532 51 T N -2.793 111.862 114.554 0.169 0.000 2.903 51 T HA 0.900 5.250 4.350 0.000 0.000 0.299 51 T C -0.626 174.226 174.700 0.253 0.000 1.093 51 T CA 0.214 62.453 62.100 0.232 0.000 1.002 51 T CB 1.853 70.657 68.868 -0.107 0.000 1.127 51 T HN 2.303 nan 8.240 nan 0.000 0.488 52 A N 1.468 124.411 122.820 0.206 0.000 2.594 52 A HA 0.611 4.931 4.320 0.000 0.000 0.296 52 A C -0.752 176.815 177.584 -0.028 0.000 1.056 52 A CA -0.864 51.151 52.037 -0.036 0.000 0.693 52 A CB 1.142 19.953 19.000 -0.315 0.000 1.278 52 A HN 1.153 nan 8.150 nan 0.000 0.408 53 V N 2.183 122.075 119.914 -0.038 0.000 2.434 53 V HA 0.145 4.265 4.120 0.000 0.000 0.281 53 V C 1.215 177.302 176.094 -0.011 0.000 1.005 53 V CA 1.336 63.632 62.300 -0.008 0.000 1.089 53 V CB 0.387 32.207 31.823 -0.005 0.000 0.978 53 V HN 0.984 nan 8.190 nan 0.000 0.474 54 T N 2.766 117.336 114.554 0.027 0.000 3.044 54 T HA 0.148 4.498 4.350 0.000 0.000 0.250 54 T C 0.606 175.293 174.700 -0.021 0.000 1.081 54 T CA 0.707 62.837 62.100 0.050 0.000 1.040 54 T CB 0.201 69.112 68.868 0.070 0.000 0.962 54 T HN 0.621 nan 8.240 nan 0.000 0.506 55 S N -0.259 115.437 115.700 -0.006 0.000 2.578 55 S HA 0.637 5.107 4.470 0.000 0.000 0.272 55 S C -1.892 172.728 174.600 0.034 0.000 1.145 55 S CA -0.588 57.604 58.200 -0.013 0.000 0.835 55 S CB 1.575 64.743 63.200 -0.054 0.000 1.104 55 S HN -0.051 nan 8.310 nan 0.000 0.458 56 V N 3.015 122.956 119.914 0.045 0.000 2.971 56 V HA 0.583 4.703 4.120 0.000 0.000 0.309 56 V C -1.749 174.415 176.094 0.116 0.000 1.130 56 V CA -0.635 61.711 62.300 0.076 0.000 0.964 56 V CB 2.055 33.902 31.823 0.040 0.000 1.029 56 V HN 0.873 nan 8.190 nan 0.000 0.427 57 Y N 4.741 125.035 120.300 -0.010 0.000 2.445 57 Y HA 0.605 5.155 4.550 0.000 0.000 0.332 57 Y C -0.626 175.257 175.900 -0.028 0.000 1.037 57 Y CA -0.816 57.271 58.100 -0.022 0.000 1.296 57 Y CB 0.815 39.265 38.460 -0.017 0.000 1.099 57 Y HN 0.465 nan 8.280 nan 0.000 0.496 58 I N 5.007 125.346 120.570 -0.385 0.000 2.519 58 I HA 0.126 4.296 4.170 0.000 0.000 0.287 58 I C 1.260 176.978 176.117 -0.665 0.000 1.047 58 I CA 0.083 61.175 61.300 -0.347 0.000 1.381 58 I CB 1.426 39.277 38.000 -0.247 0.000 1.417 58 I HN 0.731 nan 8.210 nan 0.000 0.540 59 E N 2.993 122.973 120.200 -0.367 0.000 2.072 59 E HA -0.179 4.171 4.350 0.000 0.000 0.190 59 E C 0.761 177.202 176.600 -0.265 0.000 0.982 59 E CA 1.468 57.688 56.400 -0.301 0.000 0.803 59 E CB 0.208 29.914 29.700 0.011 0.000 0.755 59 E HN 0.661 nan 8.360 nan 0.000 0.453 60 D N 0.262 120.547 120.400 -0.192 0.000 2.333 60 D HA -0.007 4.633 4.640 0.000 0.000 0.208 60 D C 0.427 176.620 176.300 -0.179 0.000 0.984 60 D CA 0.166 54.081 54.000 -0.142 0.000 0.873 60 D CB 0.262 41.005 40.800 -0.095 0.000 0.935 60 D HN -0.101 nan 8.370 nan 0.000 0.521 61 V N 1.386 121.150 119.914 -0.251 0.000 2.583 61 V HA 0.094 4.214 4.120 0.000 0.000 0.287 61 V C 0.859 176.793 176.094 -0.267 0.000 1.051 61 V CA -0.217 61.925 62.300 -0.263 0.000 1.010 61 V CB 1.505 33.167 31.823 -0.269 0.000 0.988 61 V HN -0.019 nan 8.190 nan 0.000 0.478 62 L N 3.483 124.572 121.223 -0.223 0.000 2.433 62 L HA 0.267 4.607 4.340 0.000 0.000 0.200 62 L C 1.022 177.856 176.870 -0.060 0.000 1.059 62 L CA 0.729 55.506 54.840 -0.105 0.000 0.835 62 L CB -0.591 41.473 42.059 0.008 0.000 1.076 62 L HN 0.835 nan 8.230 nan 0.000 0.481 63 H N -1.101 117.921 119.070 -0.081 0.000 2.676 63 H HA 0.342 4.898 4.556 0.000 0.000 0.352 63 H C 0.113 175.292 175.328 -0.249 0.000 1.193 63 H CA -0.594 55.375 56.048 -0.132 0.000 1.243 63 H CB 1.585 31.328 29.762 -0.032 0.000 1.751 63 H HN 0.095 nan 8.280 nan 0.000 0.567 64 E N 0.765 120.745 120.200 -0.367 0.000 2.274 64 E HA -0.063 4.287 4.350 0.000 0.000 0.194 64 E C 0.109 176.434 176.600 -0.460 0.000 0.996 64 E CA 0.447 56.526 56.400 -0.534 0.000 0.840 64 E CB -0.011 29.236 29.700 -0.753 0.000 0.772 64 E HN 0.554 nan 8.360 nan 0.000 0.491 65 F N 0.774 120.870 119.950 0.243 0.000 2.701 65 F HA 0.227 4.754 4.527 0.000 0.000 0.295 65 F C 0.469 176.362 175.800 0.155 0.000 1.165 65 F CA -0.667 57.460 58.000 0.212 0.000 1.399 65 F CB 0.431 39.557 39.000 0.210 0.000 0.996 65 F HN -0.199 nan 8.300 nan 0.000 0.513 66 S N -0.269 115.419 115.700 -0.020 0.000 2.713 66 S HA 0.565 5.035 4.470 0.000 0.000 0.283 66 S C 0.259 174.827 174.600 -0.054 0.000 1.161 66 S CA -0.745 57.377 58.200 -0.131 0.000 0.999 66 S CB 1.677 64.615 63.200 -0.436 0.000 1.039 66 S HN 0.272 nan 8.310 nan 0.000 0.548 67 T N -0.477 114.051 114.554 -0.042 0.000 2.848 67 T HA 0.658 5.008 4.350 0.000 0.000 0.285 67 T C -0.804 173.870 174.700 -0.044 0.000 0.995 67 T CA -0.745 61.340 62.100 -0.025 0.000 0.970 67 T CB 0.077 68.949 68.868 0.007 0.000 0.976 67 T HN 0.432 nan 8.240 nan 0.000 0.441 68 I N 5.289 125.832 120.570 -0.045 0.000 2.331 68 I HA 0.359 4.529 4.170 0.000 0.000 0.292 68 I C -2.151 173.947 176.117 -0.031 0.000 0.998 68 I CA -2.667 58.603 61.300 -0.049 0.000 1.267 68 I CB 1.630 39.593 38.000 -0.061 0.000 1.386 68 I HN 0.454 nan 8.210 nan 0.000 0.476 69 P HA 0.031 nan 4.420 nan 0.000 0.268 69 P C 0.919 178.209 177.300 -0.016 0.000 1.208 69 P CA 0.520 63.610 63.100 -0.017 0.000 0.777 69 P CB 0.563 32.253 31.700 -0.017 0.000 0.875 70 G N 0.479 109.273 108.800 -0.009 0.000 2.196 70 G HA2 -0.236 3.724 3.960 0.000 0.000 0.268 70 G HA3 -0.236 3.724 3.960 0.000 0.000 0.268 70 G C -0.018 174.879 174.900 -0.004 0.000 0.975 70 G CA 0.336 45.432 45.100 -0.007 0.000 0.648 70 G HN 0.529 nan 8.290 nan 0.000 0.538 71 V N 1.042 120.952 119.914 -0.007 0.000 2.313 71 V HA 0.415 4.535 4.120 0.000 0.000 0.278 71 V C 1.435 177.534 176.094 0.009 0.000 1.017 71 V CA 0.102 62.400 62.300 -0.003 0.000 0.823 71 V CB 1.316 33.128 31.823 -0.019 0.000 1.010 71 V HN 0.399 nan 8.190 nan 0.000 0.443 72 K N 3.590 124.004 120.400 0.024 0.000 2.015 72 K HA -0.152 4.168 4.320 0.000 0.000 0.216 72 K C 0.939 177.558 176.600 0.032 0.000 1.052 72 K CA 1.565 57.871 56.287 0.031 0.000 0.937 72 K CB 0.194 32.721 32.500 0.045 0.000 0.719 72 K HN 0.805 nan 8.250 nan 0.000 0.446 73 E N 2.122 122.347 120.200 0.042 0.000 2.404 73 E HA -0.007 4.343 4.350 0.000 0.000 0.261 73 E C -0.401 176.210 176.600 0.019 0.000 1.074 73 E CA 0.023 56.447 56.400 0.039 0.000 0.917 73 E CB 0.416 30.145 29.700 0.047 0.000 0.965 73 E HN 0.453 nan 8.360 nan 0.000 0.433 74 D N -1.038 119.376 120.400 0.023 0.000 2.277 74 D HA 0.162 4.802 4.640 0.000 0.000 0.250 74 D C 0.867 177.168 176.300 0.003 0.000 1.032 74 D CA -0.853 53.157 54.000 0.017 0.000 0.947 74 D CB 1.118 41.942 40.800 0.040 0.000 1.159 74 D HN 0.060 nan 8.370 nan 0.000 0.460 75 V N 1.393 121.295 119.914 -0.020 0.000 2.278 75 V HA -0.292 3.828 4.120 0.000 0.000 0.251 75 V C 2.229 178.305 176.094 -0.030 0.000 1.062 75 V CA 1.950 64.220 62.300 -0.050 0.000 1.038 75 V CB -0.564 31.199 31.823 -0.101 0.000 0.646 75 V HN 0.657 nan 8.190 nan 0.000 0.447 76 V N -0.469 119.446 119.914 0.001 0.000 2.490 76 V HA -0.268 3.852 4.120 0.000 0.000 0.250 76 V C 2.328 178.441 176.094 0.032 0.000 1.061 76 V CA 2.185 64.500 62.300 0.024 0.000 1.064 76 V CB -0.684 31.194 31.823 0.091 0.000 0.670 76 V HN 0.651 nan 8.190 nan 0.000 0.461 77 E N 0.283 120.503 120.200 0.034 0.000 2.107 77 E HA -0.137 4.213 4.350 0.000 0.000 0.191 77 E C 2.132 178.751 176.600 0.031 0.000 0.982 77 E CA 1.135 57.558 56.400 0.039 0.000 0.809 77 E CB -0.088 29.639 29.700 0.045 0.000 0.756 77 E HN 0.637 nan 8.360 nan 0.000 0.459 78 I N 0.963 121.543 120.570 0.016 0.000 2.163 78 I HA -0.227 3.943 4.170 0.000 0.000 0.240 78 I C 2.380 178.504 176.117 0.012 0.000 1.081 78 I CA 0.872 62.176 61.300 0.006 0.000 1.353 78 I CB -0.516 37.476 38.000 -0.014 0.000 1.054 78 I HN 0.220 nan 8.210 nan 0.000 0.407 79 I N -0.314 120.258 120.570 0.002 0.000 2.530 79 I HA -0.255 3.915 4.170 0.000 0.000 0.257 79 I C 2.336 178.461 176.117 0.014 0.000 1.179 79 I CA 1.659 62.961 61.300 0.004 0.000 1.440 79 I CB -0.749 37.242 38.000 -0.015 0.000 1.087 79 I HN 0.188 nan 8.210 nan 0.000 0.440 80 L N 0.920 122.156 121.223 0.020 0.000 2.044 80 L HA -0.119 4.221 4.340 0.000 0.000 0.205 80 L C 2.322 179.209 176.870 0.030 0.000 1.075 80 L CA 1.287 56.143 54.840 0.027 0.000 0.747 80 L CB -0.465 41.616 42.059 0.035 0.000 0.903 80 L HN 0.318 nan 8.230 nan 0.000 0.435 81 N N 0.183 118.903 118.700 0.034 0.000 2.205 81 N HA -0.200 4.540 4.740 0.000 0.000 0.186 81 N C 1.822 177.353 175.510 0.036 0.000 1.015 81 N CA 1.290 54.365 53.050 0.040 0.000 0.862 81 N CB -0.399 38.112 38.487 0.041 0.000 0.986 81 N HN 0.387 nan 8.380 nan 0.000 0.429 82 L N 0.859 122.103 121.223 0.033 0.000 2.141 82 L HA -0.054 4.286 4.340 0.000 0.000 0.209 82 L C 2.053 178.929 176.870 0.010 0.000 1.094 82 L CA 0.944 55.804 54.840 0.032 0.000 0.763 82 L CB -0.286 41.799 42.059 0.044 0.000 0.908 82 L HN 0.081 nan 8.230 nan 0.000 0.437 83 K N -0.138 120.266 120.400 0.007 0.000 2.360 83 K HA -0.176 4.144 4.320 0.000 0.000 0.201 83 K C 1.801 178.402 176.600 0.002 0.000 1.046 83 K CA 0.781 57.065 56.287 -0.005 0.000 0.945 83 K CB 0.074 32.574 32.500 -0.000 0.000 0.750 83 K HN 0.079 nan 8.250 nan 0.000 0.464 84 E N 0.585 120.793 120.200 0.013 0.000 2.299 84 E HA -0.021 4.329 4.350 0.000 0.000 0.193 84 E C -0.189 176.417 176.600 0.011 0.000 0.998 84 E CA 0.097 56.508 56.400 0.018 0.000 0.851 84 E CB 0.089 29.807 29.700 0.030 0.000 0.795 84 E HN 0.044 nan 8.360 nan 0.000 0.492 85 L N 0.873 122.096 121.223 0.000 0.000 2.462 85 L HA 0.132 4.472 4.340 0.000 0.000 0.272 85 L C -0.525 176.327 176.870 -0.030 0.000 1.166 85 L CA 0.003 54.830 54.840 -0.022 0.000 0.880 85 L CB 0.955 42.982 42.059 -0.054 0.000 1.142 85 L HN -0.165 nan 8.230 nan 0.000 0.473 86 V N 7.541 127.438 119.914 -0.029 0.000 2.378 86 V HA 0.639 4.759 4.120 0.000 0.000 0.288 86 V C -0.369 175.692 176.094 -0.054 0.000 1.016 86 V CA -0.172 62.109 62.300 -0.031 0.000 0.840 86 V CB 1.607 33.425 31.823 -0.008 0.000 0.994 86 V HN 0.768 nan 8.190 nan 0.000 0.431 87 V N 4.733 124.600 119.914 -0.078 0.000 3.096 87 V HA 0.830 4.950 4.120 0.000 0.000 0.319 87 V C -0.374 175.617 176.094 -0.170 0.000 1.103 87 V CA -0.985 61.259 62.300 -0.094 0.000 1.016 87 V CB 1.923 33.708 31.823 -0.062 0.000 1.090 87 V HN 0.984 nan 8.190 nan 0.000 0.449 88 R N 1.885 122.289 120.500 -0.160 0.000 2.531 88 R HA 0.408 4.748 4.340 0.000 0.000 0.293 88 R C -2.026 174.198 176.300 -0.127 0.000 1.124 88 R CA -0.369 55.589 56.100 -0.237 0.000 0.945 88 R CB 1.358 31.591 30.300 -0.111 0.000 1.195 88 R HN 0.819 nan 8.270 nan 0.000 0.433 89 F N 2.705 122.659 119.950 0.006 0.000 2.403 89 F HA 0.458 4.985 4.527 0.000 0.000 0.326 89 F C 1.076 176.878 175.800 0.003 0.000 1.081 89 F CA -1.195 56.807 58.000 0.003 0.000 1.041 89 F CB 0.718 39.719 39.000 0.000 0.000 1.234 89 F HN 0.278 nan 8.300 nan 0.000 0.503 90 L N 0.382 121.742 121.223 0.228 0.000 2.477 90 L HA 0.230 4.570 4.340 0.000 0.000 0.220 90 L C -0.030 176.911 176.870 0.119 0.000 1.106 90 L CA 0.738 55.654 54.840 0.126 0.000 0.851 90 L CB -0.409 41.699 42.059 0.082 0.000 0.994 90 L HN 0.670 nan 8.230 nan 0.000 0.462 91 N N -2.598 116.188 118.700 0.144 0.000 2.484 91 N HA 0.257 4.997 4.740 0.000 0.000 0.269 91 N C -2.184 173.374 175.510 0.080 0.000 1.237 91 N CA -1.361 51.744 53.050 0.091 0.000 0.838 91 N CB 2.007 40.522 38.487 0.046 0.000 1.593 91 N HN -0.433 nan 8.380 nan 0.000 0.485 92 P HA -0.215 nan 4.420 nan 0.000 0.219 92 P C 1.119 178.403 177.300 -0.026 0.000 1.153 92 P CA 1.446 64.560 63.100 0.024 0.000 0.865 92 P CB 0.263 31.970 31.700 0.012 0.000 0.788 93 S N -1.467 114.214 115.700 -0.032 0.000 2.441 93 S HA -0.148 4.322 4.470 0.000 0.000 0.242 93 S C 0.679 175.205 174.600 -0.122 0.000 1.018 93 S CA 0.847 59.011 58.200 -0.060 0.000 0.988 93 S CB -0.892 62.282 63.200 -0.043 0.000 0.778 93 S HN -0.006 nan 8.310 nan 0.000 0.498 94 L N 1.926 123.038 121.223 -0.185 0.000 2.314 94 L HA 0.382 4.722 4.340 0.000 0.000 0.275 94 L C 0.951 177.484 176.870 -0.562 0.000 1.068 94 L CA -0.217 54.368 54.840 -0.425 0.000 0.894 94 L CB 1.102 42.803 42.059 -0.597 0.000 1.275 94 L HN 0.102 nan 8.230 nan 0.000 0.432 95 Q N 0.782 120.372 119.800 -0.350 0.000 2.287 95 Q HA 0.104 4.444 4.340 0.000 0.000 0.201 95 Q C 0.300 176.168 176.000 -0.220 0.000 0.946 95 Q CA 0.794 56.465 55.803 -0.219 0.000 0.868 95 Q CB 0.612 29.288 28.738 -0.104 0.000 0.967 95 Q HN 0.688 nan 8.270 nan 0.000 0.516 96 T N -1.286 113.143 114.554 -0.209 0.000 2.930 96 T HA 0.588 4.938 4.350 0.000 0.000 0.313 96 T C -0.697 173.911 174.700 -0.154 0.000 1.019 96 T CA -0.667 61.358 62.100 -0.126 0.000 1.004 96 T CB 1.244 70.082 68.868 -0.050 0.000 0.987 96 T HN -0.159 nan 8.240 nan 0.000 0.456 97 V N 3.911 123.730 119.914 -0.157 0.000 2.398 97 V HA 0.480 4.600 4.120 0.000 0.000 0.286 97 V C 0.433 176.517 176.094 -0.016 0.000 1.026 97 V CA -0.580 61.654 62.300 -0.109 0.000 0.868 97 V CB 1.779 33.521 31.823 -0.135 0.000 0.982 97 V HN 1.037 nan 8.190 nan 0.000 0.443 98 T N 6.835 121.387 114.554 -0.004 0.000 2.762 98 T HA 0.494 4.844 4.350 0.000 0.000 0.303 98 T C -0.266 174.479 174.700 0.076 0.000 0.977 98 T CA -0.252 61.869 62.100 0.034 0.000 0.961 98 T CB 0.486 69.366 68.868 0.020 0.000 0.944 98 T HN 0.226 nan 8.240 nan 0.000 0.481 99 L N 4.186 125.479 121.223 0.116 0.000 2.350 99 L HA 0.505 4.845 4.340 0.000 0.000 0.275 99 L C -0.445 176.662 176.870 0.395 0.000 1.099 99 L CA -0.151 54.823 54.840 0.224 0.000 0.808 99 L CB 0.737 42.819 42.059 0.038 0.000 1.149 99 L HN 0.499 nan 8.230 nan 0.000 0.442 100 L N 4.629 126.067 121.223 0.358 0.000 2.346 100 L HA 0.691 5.031 4.340 0.000 0.000 0.274 100 L C -0.794 176.058 176.870 -0.030 0.000 1.007 100 L CA -0.213 54.725 54.840 0.164 0.000 0.818 100 L CB 1.770 43.877 42.059 0.081 0.000 1.284 100 L HN 0.402 nan 8.230 nan 0.000 0.424 101 L N 3.028 124.092 121.223 -0.265 0.000 2.565 101 L HA 0.528 4.868 4.340 0.000 0.000 0.261 101 L C -1.505 175.200 176.870 -0.275 0.000 0.932 101 L CA -0.513 54.056 54.840 -0.451 0.000 0.878 101 L CB 2.042 43.405 42.059 -1.160 0.000 1.333 101 L HN 0.683 nan 8.230 nan 0.000 0.409 102 K N 4.095 124.382 120.400 -0.188 0.000 2.565 102 K HA 0.818 5.138 4.320 0.000 0.000 0.249 102 K C -2.004 174.534 176.600 -0.104 0.000 0.958 102 K CA -0.270 55.944 56.287 -0.121 0.000 0.806 102 K CB 2.171 34.629 32.500 -0.071 0.000 1.194 102 K HN 0.675 nan 8.250 nan 0.000 0.434 103 A N 3.432 126.194 122.820 -0.096 0.000 2.475 103 A HA 0.572 4.892 4.320 0.000 0.000 0.301 103 A C -1.411 176.141 177.584 -0.053 0.000 1.059 103 A CA -0.679 51.315 52.037 -0.072 0.000 0.710 103 A CB 1.752 20.703 19.000 -0.081 0.000 1.288 103 A HN 0.813 nan 8.150 nan 0.000 0.408 104 E N 0.721 120.899 120.200 -0.037 0.000 2.359 104 E HA 0.593 4.943 4.350 0.000 0.000 0.266 104 E C 0.500 177.088 176.600 -0.020 0.000 0.920 104 E CA 0.082 56.465 56.400 -0.029 0.000 0.788 104 E CB 2.002 31.687 29.700 -0.024 0.000 1.279 104 E HN 2.032 nan 8.360 nan 0.000 0.438 105 G N 2.159 110.950 108.800 -0.016 0.000 2.641 105 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 105 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 105 G C -2.076 172.821 174.900 -0.006 0.000 1.315 105 G CA -0.296 44.798 45.100 -0.010 0.000 0.907 105 G HN 0.541 nan 8.290 nan 0.000 0.572 106 P HA 0.115 nan 4.420 nan 0.000 0.314 106 P C 0.190 177.495 177.300 0.008 0.000 1.521 106 P CA 1.386 64.489 63.100 0.005 0.000 0.754 106 P CB -0.728 30.975 31.700 0.004 0.000 1.692 107 K N -1.510 118.894 120.400 0.006 0.000 2.267 107 K HA 0.466 4.786 4.320 0.000 0.000 0.246 107 K C -0.429 176.183 176.600 0.021 0.000 0.954 107 K CA -0.984 55.309 56.287 0.011 0.000 0.824 107 K CB 1.970 34.471 32.500 0.001 0.000 1.167 107 K HN -0.157 nan 8.250 nan 0.000 0.431 108 E N 1.482 121.705 120.200 0.039 0.000 2.259 108 E HA 0.138 4.488 4.350 0.000 0.000 0.281 108 E C -0.896 175.720 176.600 0.027 0.000 1.027 108 E CA -0.724 55.720 56.400 0.074 0.000 0.838 108 E CB 1.699 31.473 29.700 0.124 0.000 1.066 108 E HN 0.321 nan 8.360 nan 0.000 0.401 109 V N 5.634 125.530 119.914 -0.031 0.000 2.334 109 V HA 0.171 4.291 4.120 0.000 0.000 0.267 109 V C 0.278 176.322 176.094 -0.084 0.000 1.040 109 V CA -0.260 61.995 62.300 -0.076 0.000 0.866 109 V CB 0.497 32.247 31.823 -0.122 0.000 1.019 109 V HN 0.522 nan 8.190 nan 0.000 0.468 110 K N 2.851 123.249 120.400 -0.004 0.000 2.245 110 K HA 0.690 5.010 4.320 0.000 0.000 0.234 110 K C 1.274 177.939 176.600 0.108 0.000 1.021 110 K CA -0.320 55.993 56.287 0.044 0.000 0.898 110 K CB 1.540 34.087 32.500 0.078 0.000 1.163 110 K HN 0.482 nan 8.250 nan 0.000 0.459 111 A N 1.169 124.084 122.820 0.157 0.000 2.067 111 A HA -0.138 4.182 4.320 0.000 0.000 0.219 111 A C 1.811 179.564 177.584 0.282 0.000 1.158 111 A CA 1.023 53.226 52.037 0.277 0.000 0.661 111 A CB -0.458 18.627 19.000 0.142 0.000 0.801 111 A HN 0.687 nan 8.150 nan 0.000 0.452 112 R N -0.005 120.593 120.500 0.163 0.000 2.237 112 R HA -0.091 4.249 4.340 0.000 0.000 0.219 112 R C 0.068 176.452 176.300 0.141 0.000 1.080 112 R CA 1.464 57.644 56.100 0.133 0.000 0.995 112 R CB -0.847 29.503 30.300 0.085 0.000 0.875 112 R HN 0.320 nan 8.270 nan 0.000 0.462 113 D N 0.569 121.044 120.400 0.126 0.000 2.348 113 D HA 0.026 4.666 4.640 0.000 0.000 0.216 113 D C -0.185 176.129 176.300 0.022 0.000 0.970 113 D CA 0.430 54.453 54.000 0.039 0.000 0.889 113 D CB -0.186 40.590 40.800 -0.039 0.000 0.912 113 D HN 0.061 nan 8.370 nan 0.000 0.524 114 F N 1.000 120.956 119.950 0.011 0.000 2.529 114 F HA 0.092 4.619 4.527 0.000 0.000 0.365 114 F C 0.656 176.467 175.800 0.017 0.000 1.102 114 F CA -1.159 56.850 58.000 0.015 0.000 1.271 114 F CB 0.353 39.366 39.000 0.021 0.000 1.120 114 F HN -0.153 nan 8.300 nan 0.000 0.579 115 L N 4.663 125.990 121.223 0.174 0.000 2.462 115 L HA 0.386 4.726 4.340 0.000 0.000 0.272 115 L C -2.614 174.335 176.870 0.133 0.000 1.166 115 L CA -1.803 53.106 54.840 0.115 0.000 0.880 115 L CB -0.881 41.220 42.059 0.070 0.000 1.142 115 L HN 0.271 nan 8.230 nan 0.000 0.473 116 P HA 0.142 nan 4.420 nan 0.000 0.265 116 P C -0.817 176.523 177.300 0.067 0.000 1.187 116 P CA -0.039 63.110 63.100 0.081 0.000 0.766 116 P CB 0.797 32.534 31.700 0.061 0.000 0.820 117 V N 2.667 122.619 119.914 0.063 0.000 2.555 117 V HA 0.380 4.500 4.120 0.000 0.000 0.302 117 V C 1.222 177.341 176.094 0.042 0.000 1.038 117 V CA -0.081 62.248 62.300 0.048 0.000 0.887 117 V CB 1.256 33.107 31.823 0.047 0.000 0.991 117 V HN 0.720 nan 8.190 nan 0.000 0.434 118 A N 3.203 126.041 122.820 0.031 0.000 1.870 118 A HA -0.253 4.067 4.320 0.000 0.000 0.219 118 A C 1.556 179.161 177.584 0.035 0.000 1.286 118 A CA 2.733 54.786 52.037 0.027 0.000 0.682 118 A CB -0.517 18.492 19.000 0.016 0.000 0.844 118 A HN 0.846 nan 8.150 nan 0.000 0.460 119 D N -1.691 118.731 120.400 0.037 0.000 2.340 119 D HA 0.247 4.887 4.640 0.000 0.000 0.220 119 D C -0.030 176.334 176.300 0.106 0.000 1.039 119 D CA 0.170 54.205 54.000 0.058 0.000 0.866 119 D CB 0.319 41.145 40.800 0.042 0.000 0.913 119 D HN 0.133 nan 8.370 nan 0.000 0.523 120 V N 0.634 120.611 119.914 0.104 0.000 2.630 120 V HA 0.405 4.525 4.120 0.000 0.000 0.305 120 V C -0.689 175.458 176.094 0.088 0.000 1.046 120 V CA -0.642 61.747 62.300 0.149 0.000 0.934 120 V CB 2.163 34.089 31.823 0.172 0.000 1.003 120 V HN 0.069 nan 8.190 nan 0.000 0.451 121 E N 5.290 125.532 120.200 0.070 0.000 2.293 121 E HA 0.551 4.901 4.350 0.000 0.000 0.270 121 E C -1.574 175.031 176.600 0.008 0.000 0.879 121 E CA -0.755 55.666 56.400 0.035 0.000 0.756 121 E CB 2.079 31.796 29.700 0.029 0.000 1.208 121 E HN 0.607 nan 8.360 nan 0.000 0.428 122 I N 4.907 125.478 120.570 0.002 0.000 2.328 122 I HA 0.124 4.294 4.170 0.000 0.000 0.287 122 I C 0.870 176.985 176.117 -0.003 0.000 1.012 122 I CA -0.677 60.611 61.300 -0.020 0.000 1.195 122 I CB 1.213 39.196 38.000 -0.030 0.000 1.350 122 I HN 0.721 nan 8.210 nan 0.000 0.464 123 M N 3.515 123.109 119.600 -0.008 0.000 2.492 123 M HA 0.004 4.484 4.480 0.000 0.000 0.262 123 M C 0.803 177.112 176.300 0.014 0.000 1.090 123 M CA 0.897 56.200 55.300 0.005 0.000 1.110 123 M CB -0.703 31.899 32.600 0.003 0.000 1.407 123 M HN 0.447 nan 8.290 nan 0.000 0.470 124 N N 0.844 119.549 118.700 0.008 0.000 3.025 124 N HA 0.170 4.910 4.740 0.000 0.000 0.315 124 N C -2.098 173.432 175.510 0.033 0.000 1.511 124 N CA -1.770 51.292 53.050 0.020 0.000 1.097 124 N CB 0.566 39.058 38.487 0.009 0.000 1.395 124 N HN 0.005 nan 8.380 nan 0.000 0.511 125 P HA -0.046 nan 4.420 nan 0.000 0.213 125 P C 0.798 178.141 177.300 0.071 0.000 1.170 125 P CA 0.979 64.115 63.100 0.060 0.000 0.893 125 P CB 0.371 32.103 31.700 0.053 0.000 0.784 126 D N -1.003 119.435 120.400 0.063 0.000 2.392 126 D HA -0.030 4.610 4.640 0.000 0.000 0.228 126 D C 0.467 176.820 176.300 0.088 0.000 1.003 126 D CA -0.077 53.966 54.000 0.072 0.000 0.917 126 D CB -0.778 40.058 40.800 0.060 0.000 0.890 126 D HN -0.032 nan 8.370 nan 0.000 0.532 127 L N 0.362 121.634 121.223 0.082 0.000 2.529 127 L HA 0.144 4.484 4.340 0.000 0.000 0.287 127 L C -0.253 176.691 176.870 0.123 0.000 1.241 127 L CA 0.048 54.945 54.840 0.095 0.000 0.857 127 L CB 0.407 42.509 42.059 0.071 0.000 1.113 127 L HN -0.037 nan 8.230 nan 0.000 0.504 128 H N 4.008 123.105 119.070 0.046 0.000 2.604 128 H HA 0.376 4.932 4.556 0.000 0.000 0.306 128 H C 0.470 175.828 175.328 0.049 0.000 1.075 128 H CA -0.418 55.655 56.048 0.043 0.000 1.357 128 H CB 0.689 30.470 29.762 0.031 0.000 1.426 128 H HN 0.654 nan 8.280 nan 0.000 0.470 129 I N 3.176 123.441 120.570 -0.509 0.000 2.499 129 I HA 0.320 4.490 4.170 0.000 0.000 0.243 129 I C 0.934 176.748 176.117 -0.504 0.000 1.085 129 I CA 0.889 61.986 61.300 -0.338 0.000 1.422 129 I CB -1.034 36.881 38.000 -0.142 0.000 1.165 129 I HN 0.620 nan 8.210 nan 0.000 0.440 130 A N 0.377 122.791 122.820 -0.678 0.000 2.599 130 A HA 0.616 4.936 4.320 0.000 0.000 0.290 130 A C -0.688 176.862 177.584 -0.056 0.000 1.101 130 A CA -0.249 51.613 52.037 -0.292 0.000 0.674 130 A CB 0.928 19.856 19.000 -0.120 0.000 1.277 130 A HN 0.190 nan 8.150 nan 0.000 0.419 131 T N -0.254 114.380 114.554 0.133 0.000 2.809 131 T HA 0.624 4.974 4.350 0.000 0.000 0.296 131 T C -0.901 173.833 174.700 0.057 0.000 1.015 131 T CA -0.367 61.819 62.100 0.143 0.000 0.954 131 T CB 0.308 69.266 68.868 0.150 0.000 0.950 131 T HN 0.420 nan 8.240 nan 0.000 0.450 132 L N 3.168 124.410 121.223 0.032 0.000 2.295 132 L HA 0.470 4.810 4.340 0.000 0.000 0.285 132 L C 1.373 178.250 176.870 0.012 0.000 1.035 132 L CA -0.168 54.678 54.840 0.010 0.000 0.806 132 L CB 1.327 43.382 42.059 -0.008 0.000 1.214 132 L HN 0.792 nan 8.230 nan 0.000 0.426 133 E N 1.802 122.006 120.200 0.008 0.000 2.013 133 E HA 0.076 4.426 4.350 0.000 0.000 0.196 133 E C -0.159 176.443 176.600 0.002 0.000 0.964 133 E CA 0.585 56.989 56.400 0.007 0.000 0.854 133 E CB 0.502 30.205 29.700 0.006 0.000 0.816 133 E HN 0.505 nan 8.360 nan 0.000 0.489 134 E N -1.867 118.333 120.200 -0.001 0.000 2.366 134 E HA 0.287 4.637 4.350 0.000 0.000 0.278 134 E C -0.719 175.878 176.600 -0.006 0.000 0.923 134 E CA 0.158 56.556 56.400 -0.003 0.000 0.761 134 E CB 1.885 31.584 29.700 -0.001 0.000 1.231 134 E HN 0.555 nan 8.360 nan 0.000 0.443 135 G N 1.988 110.783 108.800 -0.007 0.000 2.296 135 G HA2 -0.265 3.695 3.960 0.000 0.000 0.282 135 G HA3 -0.265 3.695 3.960 0.000 0.000 0.282 135 G C 0.502 175.394 174.900 -0.013 0.000 1.014 135 G CA 0.509 45.603 45.100 -0.010 0.000 0.812 135 G HN 0.518 nan 8.290 nan 0.000 0.508 136 G N -0.019 108.773 108.800 -0.014 0.000 2.391 136 G HA2 0.542 4.502 3.960 0.000 0.000 0.305 136 G HA3 0.542 4.502 3.960 0.000 0.000 0.305 136 G C 0.218 175.102 174.900 -0.027 0.000 1.072 136 G CA -0.690 44.398 45.100 -0.019 0.000 1.016 136 G HN 0.379 nan 8.290 nan 0.000 0.418 137 R N 2.654 123.135 120.500 -0.031 0.000 2.275 137 R HA 0.309 4.649 4.340 0.000 0.000 0.326 137 R C -1.446 174.825 176.300 -0.049 0.000 0.973 137 R CA -0.889 55.189 56.100 -0.037 0.000 0.854 137 R CB 1.904 32.186 30.300 -0.031 0.000 1.156 137 R HN 0.335 nan 8.270 nan 0.000 0.487 138 L N 3.660 124.849 121.223 -0.057 0.000 2.406 138 L HA 0.399 4.739 4.340 0.000 0.000 0.270 138 L C -1.228 175.594 176.870 -0.079 0.000 0.982 138 L CA -0.598 54.199 54.840 -0.073 0.000 0.843 138 L CB 1.438 43.449 42.059 -0.080 0.000 1.225 138 L HN 0.402 nan 8.230 nan 0.000 0.412 139 N N 5.944 124.604 118.700 -0.067 0.000 2.491 139 N HA 0.719 5.459 4.740 0.000 0.000 0.274 139 N C -1.126 174.370 175.510 -0.024 0.000 1.023 139 N CA -0.375 52.646 53.050 -0.048 0.000 0.902 139 N CB 1.011 39.487 38.487 -0.018 0.000 1.267 139 N HN 0.653 nan 8.380 nan 0.000 0.503 140 M N 0.168 119.747 119.600 -0.034 0.000 2.631 140 M HA 0.651 5.131 4.480 0.000 0.000 0.288 140 M C -1.135 175.211 176.300 0.078 0.000 1.260 140 M CA -0.747 54.573 55.300 0.033 0.000 0.842 140 M CB 2.601 35.197 32.600 -0.006 0.000 1.743 140 M HN 0.075 nan 8.290 nan 0.000 0.461 141 E N 1.771 122.070 120.200 0.165 0.000 2.235 141 E HA 0.452 4.802 4.350 0.000 0.000 0.252 141 E C -1.311 175.396 176.600 0.179 0.000 0.886 141 E CA -0.879 55.619 56.400 0.163 0.000 0.767 141 E CB 2.775 32.541 29.700 0.111 0.000 1.205 141 E HN 0.617 nan 8.360 nan 0.000 0.421 142 V N 2.195 122.249 119.914 0.233 0.000 2.328 142 V HA 0.525 4.645 4.120 0.000 0.000 0.278 142 V C -0.122 176.041 176.094 0.115 0.000 1.021 142 V CA -0.798 61.612 62.300 0.185 0.000 0.838 142 V CB 1.091 33.070 31.823 0.260 0.000 0.999 142 V HN 0.569 nan 8.190 nan 0.000 0.447 143 R N 5.245 125.789 120.500 0.073 0.000 2.774 143 R HA 0.661 5.001 4.340 0.000 0.000 0.269 143 R C -1.028 175.309 176.300 0.061 0.000 1.068 143 R CA 0.247 56.376 56.100 0.049 0.000 1.180 143 R CB 1.126 31.439 30.300 0.021 0.000 1.077 143 R HN 0.710 nan 8.270 nan 0.000 0.513 144 V N 2.686 122.652 119.914 0.088 0.000 2.851 144 V HA 0.393 4.513 4.120 0.000 0.000 0.307 144 V C -1.281 174.963 176.094 0.250 0.000 1.129 144 V CA -0.776 61.624 62.300 0.166 0.000 0.932 144 V CB 2.326 34.270 31.823 0.201 0.000 1.024 144 V HN 0.965 nan 8.190 nan 0.000 0.426 145 D N 1.394 122.023 120.400 0.382 0.000 2.592 145 D HA 0.561 5.201 4.640 0.000 0.000 0.263 145 D C -0.758 175.883 176.300 0.568 0.000 1.132 145 D CA -0.793 53.469 54.000 0.437 0.000 0.996 145 D CB 1.589 42.629 40.800 0.399 0.000 1.442 145 D HN 0.536 nan 8.370 nan 0.000 0.486 146 R N 0.620 121.311 120.500 0.319 0.000 2.310 146 R HA 0.737 5.077 4.340 0.000 0.000 0.324 146 R C -0.661 175.333 176.300 -0.510 0.000 0.955 146 R CA -0.377 55.746 56.100 0.037 0.000 0.830 146 R CB 0.596 31.058 30.300 0.270 0.000 1.154 146 R HN 0.586 nan 8.270 nan 0.000 0.458 147 G N 1.665 109.627 108.800 -1.396 0.000 2.815 147 G HA2 0.530 4.490 3.960 0.000 0.000 0.305 147 G HA3 0.530 4.490 3.960 0.000 0.000 0.305 147 G C -1.643 172.631 174.900 -1.043 0.000 1.277 147 G CA -0.423 43.699 45.100 -1.629 0.000 0.795 147 G HN 0.368 nan 8.290 nan 0.000 0.528 148 V N 0.041 119.666 119.914 -0.482 0.000 2.760 148 V HA 0.813 4.933 4.120 0.000 0.000 0.309 148 V C 0.928 177.157 176.094 0.224 0.000 1.077 148 V CA 0.502 62.780 62.300 -0.037 0.000 0.910 148 V CB 0.634 32.442 31.823 -0.025 0.000 1.008 148 V HN 2.397 nan 8.190 nan 0.000 0.424 149 G N 2.981 111.935 108.800 0.256 0.000 2.562 149 G HA2 -0.257 3.704 3.960 0.000 0.000 0.250 149 G HA3 -0.257 3.704 3.960 0.000 0.000 0.250 149 G C -0.908 174.180 174.900 0.313 0.000 1.269 149 G CA 0.603 45.855 45.100 0.253 0.000 0.919 149 G HN 1.589 nan 8.290 nan 0.000 0.574 150 Y N -0.096 120.262 120.300 0.098 0.000 2.335 150 Y HA 0.615 5.165 4.550 0.000 0.000 0.338 150 Y C -0.135 175.764 175.900 -0.002 0.000 0.977 150 Y CA -0.800 57.310 58.100 0.017 0.000 1.114 150 Y CB 1.866 40.323 38.460 -0.005 0.000 1.182 150 Y HN 0.602 nan 8.280 nan 0.000 0.463 151 V N 8.829 128.402 119.914 -0.569 0.000 2.447 151 V HA 0.354 4.474 4.120 0.000 0.000 0.292 151 V C -2.386 173.204 176.094 -0.840 0.000 1.021 151 V CA -2.153 59.842 62.300 -0.509 0.000 0.850 151 V CB 1.413 33.080 31.823 -0.260 0.000 1.005 151 V HN 0.738 nan 8.190 nan 0.000 0.426 152 P HA 0.076 nan 4.420 nan 0.000 0.266 152 P C 0.864 177.883 177.300 -0.468 0.000 1.195 152 P CA 0.195 62.996 63.100 -0.498 0.000 0.768 152 P CB 0.861 32.480 31.700 -0.137 0.000 0.838 153 A N 3.350 125.966 122.820 -0.339 0.000 2.032 153 A HA -0.252 4.068 4.320 0.000 0.000 0.221 153 A C 1.766 179.344 177.584 -0.010 0.000 1.165 153 A CA 1.826 53.758 52.037 -0.174 0.000 0.645 153 A CB -0.958 18.041 19.000 -0.001 0.000 0.807 153 A HN 0.566 nan 8.150 nan 0.000 0.453 154 E N -0.033 120.144 120.200 -0.038 0.000 2.072 154 E HA -0.113 4.237 4.350 0.000 0.000 0.191 154 E C 2.034 178.649 176.600 0.024 0.000 0.985 154 E CA 1.067 57.480 56.400 0.021 0.000 0.801 154 E CB -0.090 29.623 29.700 0.021 0.000 0.750 154 E HN 0.306 nan 8.360 nan 0.000 0.452 155 K N 0.319 120.693 120.400 -0.044 0.000 2.032 155 K HA -0.151 4.169 4.320 0.000 0.000 0.209 155 K C 2.210 178.848 176.600 0.064 0.000 1.048 155 K CA 2.004 58.281 56.287 -0.017 0.000 0.927 155 K CB -0.595 31.862 32.500 -0.071 0.000 0.712 155 K HN 0.629 nan 8.250 nan 0.000 0.441 156 H N -1.959 117.103 119.070 -0.014 0.000 2.370 156 H HA 0.159 4.715 4.556 0.000 0.000 0.304 156 H C 0.726 176.056 175.328 0.003 0.000 1.055 156 H CA 0.287 56.336 56.048 0.002 0.000 1.373 156 H CB -0.233 29.532 29.762 0.006 0.000 1.423 156 H HN 0.154 nan 8.280 nan 0.000 0.533 157 G N 3.198 112.192 108.800 0.323 0.000 2.342 157 G HA2 -0.233 3.727 3.960 0.000 0.000 0.267 157 G HA3 -0.233 3.727 3.960 0.000 0.000 0.267 157 G C -0.262 174.601 174.900 -0.062 0.000 0.922 157 G CA 0.247 45.401 45.100 0.089 0.000 1.342 157 G HN 0.331 nan 8.290 nan 0.000 0.430 158 I N 0.660 121.085 120.570 -0.242 0.000 2.575 158 I HA 0.263 4.433 4.170 0.000 0.000 0.285 158 I C 0.864 176.920 176.117 -0.101 0.000 1.085 158 I CA -0.030 61.138 61.300 -0.220 0.000 1.403 158 I CB 1.319 39.105 38.000 -0.356 0.000 1.409 158 I HN 0.382 nan 8.210 nan 0.000 0.557 159 K N 4.391 124.750 120.400 -0.068 0.000 2.842 159 K HA 0.242 4.562 4.320 0.000 0.000 0.176 159 K C -0.215 176.359 176.600 -0.042 0.000 1.080 159 K CA -0.386 55.879 56.287 -0.038 0.000 0.954 159 K CB 0.921 33.407 32.500 -0.024 0.000 1.203 159 K HN 0.313 nan 8.250 nan 0.000 0.611 160 D N 1.200 121.572 120.400 -0.047 0.000 2.107 160 D HA -0.032 4.608 4.640 0.000 0.000 0.204 160 D C 0.199 176.443 176.300 -0.093 0.000 0.978 160 D CA 1.099 55.058 54.000 -0.069 0.000 0.852 160 D CB 0.307 41.062 40.800 -0.074 0.000 1.008 160 D HN 0.162 nan 8.370 nan 0.000 0.458 161 R N 0.186 120.630 120.500 -0.094 0.000 2.599 161 R HA 0.336 4.676 4.340 0.000 0.000 0.295 161 R C 1.357 177.677 176.300 0.034 0.000 0.963 161 R CA -0.378 55.652 56.100 -0.118 0.000 0.883 161 R CB 1.885 31.913 30.300 -0.455 0.000 1.171 161 R HN 0.028 nan 8.270 nan 0.000 0.450 162 I N 0.623 121.219 120.570 0.043 0.000 2.399 162 I HA -0.228 3.942 4.170 0.000 0.000 0.254 162 I C 0.284 176.468 176.117 0.111 0.000 1.146 162 I CA 1.656 62.996 61.300 0.066 0.000 1.412 162 I CB -0.021 38.009 38.000 0.050 0.000 1.076 162 I HN 0.557 nan 8.210 nan 0.000 0.432 163 N N 1.531 120.355 118.700 0.207 0.000 2.322 163 N HA 0.334 5.074 4.740 0.000 0.000 0.194 163 N C 0.457 176.040 175.510 0.121 0.000 1.126 163 N CA 0.429 53.568 53.050 0.148 0.000 0.845 163 N CB 0.350 38.904 38.487 0.111 0.000 0.976 163 N HN 0.546 nan 8.380 nan 0.000 0.475 164 A N 0.856 123.815 122.820 0.232 0.000 2.346 164 A HA 0.536 4.856 4.320 0.000 0.000 0.252 164 A C -0.006 177.608 177.584 0.050 0.000 1.089 164 A CA -0.285 51.862 52.037 0.184 0.000 0.797 164 A CB 0.113 19.235 19.000 0.204 0.000 1.047 164 A HN 0.300 nan 8.150 nan 0.000 0.494 165 I N -0.961 119.616 120.570 0.012 0.000 2.447 165 I HA 0.461 4.631 4.170 0.000 0.000 0.287 165 I C -2.866 173.243 176.117 -0.014 0.000 1.023 165 I CA -2.433 58.850 61.300 -0.027 0.000 1.083 165 I CB 1.949 39.896 38.000 -0.088 0.000 1.245 165 I HN 0.254 nan 8.210 nan 0.000 0.434 166 P HA 0.290 nan 4.420 nan 0.000 0.272 166 P C -0.672 176.672 177.300 0.072 0.000 1.230 166 P CA -0.268 62.855 63.100 0.039 0.000 0.788 166 P CB 1.060 32.812 31.700 0.088 0.000 0.949 167 V N -1.567 118.421 119.914 0.124 0.000 3.040 167 V HA 0.474 4.594 4.120 0.000 0.000 0.312 167 V C -0.414 175.673 176.094 -0.011 0.000 1.115 167 V CA -1.082 61.245 62.300 0.044 0.000 0.998 167 V CB 1.823 33.652 31.823 0.009 0.000 1.042 167 V HN 0.294 nan 8.190 nan 0.000 0.433 168 D N 1.776 122.110 120.400 -0.110 0.000 2.414 168 D HA 0.461 5.101 4.640 0.000 0.000 0.242 168 D C 0.219 176.310 176.300 -0.348 0.000 1.129 168 D CA 0.365 54.192 54.000 -0.288 0.000 0.885 168 D CB 1.613 42.296 40.800 -0.194 0.000 1.198 168 D HN 1.009 nan 8.370 nan 0.000 0.437 169 A N 2.040 124.507 122.820 -0.587 0.000 2.294 169 A HA 0.373 4.693 4.320 0.000 0.000 0.316 169 A C -0.067 177.189 177.584 -0.547 0.000 1.359 169 A CA -0.674 50.943 52.037 -0.701 0.000 0.956 169 A CB 0.324 18.760 19.000 -0.939 0.000 1.155 169 A HN 0.329 nan 8.150 nan 0.000 0.544 170 V N 4.341 124.038 119.914 -0.361 0.000 2.184 170 V HA 0.125 4.245 4.120 0.000 0.000 0.262 170 V C -0.063 176.010 176.094 -0.035 0.000 1.209 170 V CA 0.006 62.252 62.300 -0.090 0.000 1.070 170 V CB -0.917 30.903 31.823 -0.005 0.000 1.244 170 V HN 0.818 nan 8.190 nan 0.000 0.477 171 F N 0.996 120.975 119.950 0.047 0.000 2.769 171 F HA 0.187 4.714 4.527 0.000 0.000 0.304 171 F C 1.491 177.312 175.800 0.035 0.000 1.158 171 F CA 0.206 58.227 58.000 0.034 0.000 1.398 171 F CB 0.053 39.073 39.000 0.034 0.000 1.094 171 F HN 0.369 nan 8.300 nan 0.000 0.553 172 S N 0.966 116.788 115.700 0.203 0.000 2.429 172 S HA 0.302 4.772 4.470 0.000 0.000 0.302 172 S C -1.550 173.114 174.600 0.106 0.000 1.115 172 S CA -1.480 56.804 58.200 0.140 0.000 1.095 172 S CB 1.060 64.328 63.200 0.113 0.000 0.987 172 S HN -0.110 nan 8.310 nan 0.000 0.474 173 P HA 0.058 nan 4.420 nan 0.000 0.231 173 P C -0.214 177.136 177.300 0.084 0.000 1.168 173 P CA 0.253 63.394 63.100 0.067 0.000 0.779 173 P CB -0.023 31.701 31.700 0.040 0.000 0.844 174 V N 1.261 121.231 119.914 0.092 0.000 2.530 174 V HA 0.172 4.292 4.120 0.000 0.000 0.282 174 V C 1.704 177.865 176.094 0.112 0.000 1.048 174 V CA -0.026 62.343 62.300 0.116 0.000 0.997 174 V CB 1.185 33.072 31.823 0.108 0.000 0.987 174 V HN 0.002 nan 8.190 nan 0.000 0.477 175 R N 2.967 123.551 120.500 0.140 0.000 2.074 175 R HA 0.245 4.585 4.340 0.000 0.000 0.218 175 R C 0.243 176.572 176.300 0.048 0.000 1.137 175 R CA 0.514 56.665 56.100 0.086 0.000 0.998 175 R CB 0.320 30.672 30.300 0.087 0.000 0.895 175 R HN 0.822 nan 8.270 nan 0.000 0.442 176 R N -0.628 119.933 120.500 0.102 0.000 2.707 176 R HA 0.524 4.864 4.340 0.000 0.000 0.272 176 R C -1.301 175.148 176.300 0.248 0.000 1.011 176 R CA -0.785 55.338 56.100 0.039 0.000 0.893 176 R CB 1.719 31.873 30.300 -0.243 0.000 1.233 176 R HN -0.208 nan 8.270 nan 0.000 0.464 177 V N 0.349 120.380 119.914 0.195 0.000 2.815 177 V HA 0.967 5.087 4.120 0.000 0.000 0.314 177 V C -0.582 175.684 176.094 0.286 0.000 1.064 177 V CA -0.472 62.003 62.300 0.292 0.000 0.952 177 V CB 1.801 33.748 31.823 0.207 0.000 1.020 177 V HN 1.040 nan 8.190 nan 0.000 0.439 178 A N 3.409 126.461 122.820 0.385 0.000 2.540 178 A HA 0.873 5.194 4.320 0.000 0.000 0.297 178 A C -1.410 176.410 177.584 0.393 0.000 1.056 178 A CA -0.449 51.783 52.037 0.325 0.000 0.700 178 A CB 1.545 20.746 19.000 0.336 0.000 1.280 178 A HN 1.488 nan 8.150 nan 0.000 0.398 179 F N 1.225 121.256 119.950 0.134 0.000 2.591 179 F HA 0.807 5.334 4.527 0.000 0.000 0.309 179 F C -0.912 174.943 175.800 0.092 0.000 1.098 179 F CA -0.777 57.292 58.000 0.116 0.000 0.937 179 F CB 1.921 40.980 39.000 0.097 0.000 1.250 179 F HN 0.533 nan 8.300 nan 0.000 0.447 180 Q N 3.676 123.608 119.800 0.220 0.000 2.353 180 Q HA 0.624 4.964 4.340 0.000 0.000 0.268 180 Q C -1.393 174.719 176.000 0.187 0.000 1.045 180 Q CA -1.119 54.731 55.803 0.079 0.000 0.811 180 Q CB 2.582 31.368 28.738 0.079 0.000 1.305 180 Q HN 0.680 nan 8.270 nan 0.000 0.447 181 V N 2.301 122.283 119.914 0.113 0.000 2.276 181 V HA 0.174 4.294 4.120 0.000 0.000 0.268 181 V C 0.042 176.183 176.094 0.079 0.000 1.032 181 V CA -0.555 61.834 62.300 0.148 0.000 0.810 181 V CB 0.635 32.571 31.823 0.188 0.000 1.060 181 V HN 0.780 nan 8.190 nan 0.000 0.446 182 E N 1.998 122.240 120.200 0.070 0.000 2.248 182 E HA 0.424 4.774 4.350 0.000 0.000 0.272 182 E C -0.805 175.819 176.600 0.040 0.000 1.008 182 E CA -0.900 55.527 56.400 0.044 0.000 0.856 182 E CB 1.643 31.365 29.700 0.038 0.000 1.120 182 E HN 0.351 nan 8.360 nan 0.000 0.397 183 D N 1.061 121.477 120.400 0.027 0.000 2.399 183 D HA 0.082 4.722 4.640 0.000 0.000 0.241 183 D C -0.797 175.516 176.300 0.022 0.000 1.133 183 D CA 0.574 54.587 54.000 0.021 0.000 0.890 183 D CB 1.473 42.280 40.800 0.012 0.000 1.201 183 D HN 0.492 nan 8.370 nan 0.000 0.432 184 T N 0.612 115.179 114.554 0.021 0.000 2.893 184 T HA 0.588 4.938 4.350 0.000 0.000 0.293 184 T C -0.885 173.824 174.700 0.015 0.000 1.027 184 T CA -1.042 61.070 62.100 0.020 0.000 0.988 184 T CB 0.919 69.802 68.868 0.025 0.000 1.043 184 T HN 0.425 nan 8.240 nan 0.000 0.461 185 R N 3.458 123.965 120.500 0.012 0.000 2.265 185 R HA 0.722 5.062 4.340 0.000 0.000 0.328 185 R C -1.476 174.831 176.300 0.011 0.000 0.969 185 R CA -0.693 55.413 56.100 0.010 0.000 0.832 185 R CB 0.441 30.745 30.300 0.007 0.000 1.139 185 R HN 0.396 nan 8.270 nan 0.000 0.457 186 L N 4.765 125.995 121.223 0.012 0.000 2.318 186 L HA 0.492 4.832 4.340 0.000 0.000 0.277 186 L C 1.211 178.087 176.870 0.011 0.000 1.008 186 L CA 0.596 55.444 54.840 0.013 0.000 0.846 186 L CB 1.632 43.701 42.059 0.017 0.000 1.220 186 L HN 1.012 nan 8.230 nan 0.000 0.423 187 G N 2.670 111.475 108.800 0.009 0.000 2.740 187 G HA2 -0.468 3.492 3.960 0.000 0.000 0.365 187 G HA3 -0.468 3.492 3.960 0.000 0.000 0.365 187 G C 0.958 175.862 174.900 0.006 0.000 1.135 187 G CA 1.366 46.471 45.100 0.007 0.000 0.948 187 G HN 0.590 nan 8.290 nan 0.000 0.629 188 Q N -0.242 119.562 119.800 0.007 0.000 1.891 188 Q HA 0.092 4.432 4.340 0.000 0.000 0.214 188 Q C 1.691 177.693 176.000 0.004 0.000 0.995 188 Q CA 1.379 57.185 55.803 0.005 0.000 0.866 188 Q CB -0.088 28.654 28.738 0.006 0.000 0.931 188 Q HN 0.374 nan 8.270 nan 0.000 0.422 189 R N 0.460 120.962 120.500 0.004 0.000 2.428 189 R HA 0.227 4.567 4.340 0.000 0.000 0.294 189 R C 0.719 177.020 176.300 0.001 0.000 1.000 189 R CA 0.083 56.183 56.100 0.001 0.000 0.960 189 R CB 1.179 31.478 30.300 -0.001 0.000 1.076 189 R HN 0.304 nan 8.270 nan 0.000 0.475 190 T N 0.640 115.193 114.554 -0.001 0.000 2.976 190 T HA -0.083 4.267 4.350 0.000 0.000 0.257 190 T C 0.295 174.993 174.700 -0.002 0.000 1.051 190 T CA 0.545 62.645 62.100 -0.000 0.000 1.141 190 T CB -0.117 68.750 68.868 -0.001 0.000 0.881 190 T HN 0.655 nan 8.240 nan 0.000 0.461 191 D N 2.730 123.125 120.400 -0.009 0.000 2.426 191 D HA 0.066 4.706 4.640 0.000 0.000 0.261 191 D C -0.426 175.864 176.300 -0.015 0.000 1.245 191 D CA 0.539 54.529 54.000 -0.016 0.000 0.917 191 D CB 0.265 41.049 40.800 -0.027 0.000 1.123 191 D HN 0.309 nan 8.370 nan 0.000 0.508 192 L N 1.884 123.103 121.223 -0.007 0.000 2.505 192 L HA 0.228 4.568 4.340 0.000 0.000 0.259 192 L C -1.121 175.758 176.870 0.015 0.000 0.952 192 L CA -1.057 53.785 54.840 0.003 0.000 0.840 192 L CB 2.365 44.434 42.059 0.016 0.000 1.358 192 L HN 0.219 nan 8.230 nan 0.000 0.409 193 D N 2.107 122.523 120.400 0.026 0.000 2.232 193 D HA 0.322 4.962 4.640 0.000 0.000 0.242 193 D C -0.469 175.878 176.300 0.077 0.000 1.093 193 D CA -0.130 53.904 54.000 0.055 0.000 0.845 193 D CB 1.829 42.669 40.800 0.068 0.000 1.124 193 D HN 0.206 nan 8.370 nan 0.000 0.467 194 K N 3.083 123.532 120.400 0.082 0.000 2.449 194 K HA 0.358 4.678 4.320 0.000 0.000 0.257 194 K C -1.362 175.306 176.600 0.113 0.000 0.989 194 K CA -0.851 55.486 56.287 0.083 0.000 0.916 194 K CB 0.653 33.191 32.500 0.062 0.000 1.136 194 K HN 0.256 nan 8.250 nan 0.000 0.439 195 L N 4.256 125.550 121.223 0.118 0.000 2.264 195 L HA 0.428 4.768 4.340 0.000 0.000 0.289 195 L C -0.831 176.114 176.870 0.125 0.000 1.044 195 L CA 0.426 55.354 54.840 0.147 0.000 0.807 195 L CB 1.439 43.558 42.059 0.099 0.000 1.192 195 L HN 0.654 nan 8.230 nan 0.000 0.425 196 T N 6.741 121.398 114.554 0.172 0.000 2.881 196 T HA 0.613 4.963 4.350 0.000 0.000 0.291 196 T C -0.896 173.942 174.700 0.230 0.000 0.990 196 T CA -0.720 61.470 62.100 0.150 0.000 0.976 196 T CB 0.445 69.375 68.868 0.104 0.000 0.970 196 T HN 0.743 nan 8.240 nan 0.000 0.438 197 L N 3.222 124.584 121.223 0.232 0.000 2.341 197 L HA 0.815 5.155 4.340 0.000 0.000 0.278 197 L C -0.314 176.757 176.870 0.335 0.000 1.005 197 L CA -1.356 53.658 54.840 0.289 0.000 0.818 197 L CB 1.729 43.903 42.059 0.191 0.000 1.259 197 L HN 0.668 nan 8.230 nan 0.000 0.418 198 R N 3.279 123.983 120.500 0.340 0.000 2.294 198 R HA 0.762 5.102 4.340 0.000 0.000 0.319 198 R C -1.322 175.131 176.300 0.255 0.000 0.984 198 R CA -0.644 55.612 56.100 0.261 0.000 0.861 198 R CB 1.430 31.853 30.300 0.205 0.000 1.104 198 R HN 0.534 nan 8.270 nan 0.000 0.451 199 I N 2.151 122.822 120.570 0.169 0.000 2.474 199 I HA 0.384 4.554 4.170 0.000 0.000 0.294 199 I C -0.390 175.794 176.117 0.112 0.000 1.005 199 I CA -0.448 61.018 61.300 0.276 0.000 1.113 199 I CB 1.341 39.502 38.000 0.268 0.000 1.289 199 I HN 0.479 nan 8.210 nan 0.000 0.436 200 W N 4.021 125.387 121.300 0.110 0.000 2.627 200 W HA 0.681 5.341 4.660 0.000 0.000 0.339 200 W C -0.466 176.097 176.519 0.074 0.000 1.058 200 W CA -0.661 56.721 57.345 0.062 0.000 1.223 200 W CB 2.472 31.909 29.460 -0.039 0.000 1.389 200 W HN 0.430 nan 8.180 nan 0.000 0.541 201 T N -2.019 112.702 114.554 0.278 0.000 2.956 201 T HA 0.082 4.432 4.350 0.000 0.000 0.312 201 T C 0.250 175.032 174.700 0.137 0.000 1.151 201 T CA -0.705 61.501 62.100 0.177 0.000 1.024 201 T CB 1.859 70.809 68.868 0.136 0.000 1.140 201 T HN 0.403 nan 8.240 nan 0.000 0.473 202 D N 0.534 120.994 120.400 0.100 0.000 2.384 202 D HA 0.171 4.811 4.640 0.000 0.000 0.222 202 D C 1.689 178.020 176.300 0.052 0.000 0.976 202 D CA 1.274 55.317 54.000 0.072 0.000 0.915 202 D CB -0.551 40.280 40.800 0.052 0.000 0.896 202 D HN 1.347 nan 8.370 nan 0.000 0.523 203 G N -0.471 108.360 108.800 0.051 0.000 2.376 203 G HA2 -0.351 3.609 3.960 0.000 0.000 0.208 203 G HA3 -0.351 3.609 3.960 0.000 0.000 0.208 203 G C 1.175 176.078 174.900 0.005 0.000 1.032 203 G CA 0.677 45.796 45.100 0.031 0.000 0.641 203 G HN 0.428 nan 8.290 nan 0.000 0.503 204 S N 0.057 115.749 115.700 -0.014 0.000 2.377 204 S HA 0.017 4.487 4.470 0.000 0.000 0.224 204 S C 1.617 176.191 174.600 -0.043 0.000 1.042 204 S CA 3.425 61.589 58.200 -0.059 0.000 1.086 204 S CB -0.613 62.541 63.200 -0.076 0.000 0.995 204 S HN 1.976 nan 8.310 nan 0.000 0.428 205 V N -1.207 118.701 119.914 -0.010 0.000 3.234 205 V HA 0.818 4.938 4.120 0.000 0.000 0.317 205 V C 0.132 176.249 176.094 0.037 0.000 1.147 205 V CA -0.108 62.196 62.300 0.006 0.000 1.037 205 V CB 1.108 32.935 31.823 0.007 0.000 1.148 205 V HN 0.435 nan 8.190 nan 0.000 0.455 206 T N -0.955 113.629 114.554 0.051 0.000 2.945 206 T HA 0.616 4.966 4.350 0.000 0.000 0.286 206 T C -1.904 172.869 174.700 0.121 0.000 1.025 206 T CA -1.655 60.492 62.100 0.078 0.000 1.039 206 T CB 1.642 70.553 68.868 0.072 0.000 1.068 206 T HN 0.606 nan 8.240 nan 0.000 0.497 207 P HA -0.066 nan 4.420 nan 0.000 0.215 207 P C 1.693 179.202 177.300 0.348 0.000 1.157 207 P CA 0.576 63.852 63.100 0.293 0.000 0.874 207 P CB -0.024 31.900 31.700 0.374 0.000 0.790 208 L N 0.127 121.626 121.223 0.459 0.000 1.970 208 L HA -0.213 4.127 4.340 0.000 0.000 0.212 208 L C 2.233 179.186 176.870 0.138 0.000 1.071 208 L CA 1.993 57.070 54.840 0.396 0.000 0.751 208 L CB -1.389 40.876 42.059 0.342 0.000 0.889 208 L HN -0.061 nan 8.230 nan 0.000 0.432 209 E N -0.710 119.553 120.200 0.105 0.000 2.048 209 E HA -0.348 4.002 4.350 0.000 0.000 0.202 209 E C 2.110 178.720 176.600 0.016 0.000 1.021 209 E CA 1.549 57.978 56.400 0.047 0.000 0.825 209 E CB -0.407 29.318 29.700 0.041 0.000 0.756 209 E HN 0.673 nan 8.360 nan 0.000 0.454 210 A N 1.505 124.338 122.820 0.022 0.000 1.869 210 A HA -0.241 4.079 4.320 0.000 0.000 0.218 210 A C 2.151 179.706 177.584 -0.048 0.000 1.203 210 A CA 1.607 53.644 52.037 -0.001 0.000 0.638 210 A CB -0.938 18.076 19.000 0.024 0.000 0.831 210 A HN 0.317 nan 8.150 nan 0.000 0.450 211 L N 0.699 121.853 121.223 -0.114 0.000 2.021 211 L HA -0.271 4.069 4.340 0.000 0.000 0.215 211 L C 1.854 178.649 176.870 -0.125 0.000 1.074 211 L CA 2.755 57.469 54.840 -0.209 0.000 0.760 211 L CB -1.939 39.837 42.059 -0.472 0.000 0.889 211 L HN 0.576 nan 8.230 nan 0.000 0.433 212 N N -0.993 117.658 118.700 -0.081 0.000 2.084 212 N HA -0.207 4.533 4.740 0.000 0.000 0.190 212 N C 1.722 177.196 175.510 -0.060 0.000 1.030 212 N CA 1.493 54.503 53.050 -0.067 0.000 0.849 212 N CB -0.138 38.325 38.487 -0.040 0.000 1.012 212 N HN 0.516 nan 8.380 nan 0.000 0.423 213 Q N 0.594 120.368 119.800 -0.044 0.000 2.061 213 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 213 Q C 2.265 178.240 176.000 -0.041 0.000 0.984 213 Q CA 1.442 57.223 55.803 -0.038 0.000 0.846 213 Q CB -0.225 28.499 28.738 -0.023 0.000 0.902 213 Q HN 0.422 nan 8.270 nan 0.000 0.421 214 A N 1.165 123.958 122.820 -0.045 0.000 1.842 214 A HA -0.239 4.081 4.320 0.000 0.000 0.217 214 A C 2.443 179.997 177.584 -0.050 0.000 1.206 214 A CA 2.383 54.395 52.037 -0.042 0.000 0.630 214 A CB -1.502 17.463 19.000 -0.057 0.000 0.839 214 A HN 0.376 nan 8.150 nan 0.000 0.447 215 V N -2.362 117.509 119.914 -0.071 0.000 2.439 215 V HA -0.274 3.846 4.120 0.000 0.000 0.253 215 V C 2.162 178.210 176.094 -0.076 0.000 1.074 215 V CA 2.766 65.020 62.300 -0.076 0.000 1.076 215 V CB -0.940 30.828 31.823 -0.092 0.000 0.664 215 V HN 0.478 nan 8.190 nan 0.000 0.461 216 E N 0.929 121.083 120.200 -0.076 0.000 2.047 216 E HA -0.091 4.259 4.350 0.000 0.000 0.191 216 E C 2.094 178.634 176.600 -0.100 0.000 0.987 216 E CA 2.027 58.374 56.400 -0.087 0.000 0.799 216 E CB -0.442 29.211 29.700 -0.077 0.000 0.752 216 E HN 0.777 nan 8.360 nan 0.000 0.449 217 I N 0.669 121.200 120.570 -0.065 0.000 2.248 217 I HA -0.294 3.876 4.170 0.000 0.000 0.248 217 I C 2.460 178.583 176.117 0.009 0.000 1.107 217 I CA 0.655 61.931 61.300 -0.040 0.000 1.373 217 I CB -0.395 37.633 38.000 0.046 0.000 1.055 217 I HN 0.120 nan 8.210 nan 0.000 0.418 218 L N 1.226 122.448 121.223 -0.002 0.000 1.994 218 L HA -0.195 4.145 4.340 0.000 0.000 0.208 218 L C 2.712 179.534 176.870 -0.079 0.000 1.071 218 L CA 1.795 56.631 54.840 -0.006 0.000 0.745 218 L CB -0.790 41.248 42.059 -0.035 0.000 0.892 218 L HN 0.130 nan 8.230 nan 0.000 0.431 219 R N -0.192 120.240 120.500 -0.114 0.000 2.094 219 R HA -0.241 4.099 4.340 0.000 0.000 0.239 219 R C 2.088 178.237 176.300 -0.253 0.000 1.137 219 R CA 2.273 58.285 56.100 -0.145 0.000 0.943 219 R CB -0.420 29.805 30.300 -0.125 0.000 0.850 219 R HN 0.560 nan 8.270 nan 0.000 0.433 220 E N -0.684 119.317 120.200 -0.332 0.000 2.130 220 E HA -0.238 4.112 4.350 0.000 0.000 0.196 220 E C 2.126 178.056 176.600 -1.118 0.000 0.998 220 E CA 1.444 57.502 56.400 -0.570 0.000 0.806 220 E CB -0.252 29.130 29.700 -0.530 0.000 0.738 220 E HN 0.543 nan 8.360 nan 0.000 0.459 221 H N 0.005 118.594 119.070 -0.801 0.000 2.428 221 H HA 0.004 4.560 4.556 0.000 0.000 0.296 221 H C 2.039 176.936 175.328 -0.718 0.000 1.062 221 H CA 0.735 56.231 56.048 -0.919 0.000 1.350 221 H CB 0.088 29.610 29.762 -0.399 0.000 1.403 221 H HN 0.123 nan 8.280 nan 0.000 0.533 222 L N 1.030 122.059 121.223 -0.324 0.000 2.362 222 L HA -0.086 4.254 4.340 0.000 0.000 0.219 222 L C 1.824 178.610 176.870 -0.140 0.000 1.134 222 L CA 1.248 55.992 54.840 -0.161 0.000 0.807 222 L CB -0.857 41.190 42.059 -0.020 0.000 0.927 222 L HN 0.325 nan 8.230 nan 0.000 0.447 223 T N -3.251 111.141 114.554 -0.270 0.000 3.054 223 T HA -0.079 4.271 4.350 0.000 0.000 0.259 223 T C 1.542 176.245 174.700 0.005 0.000 1.092 223 T CA 0.110 62.144 62.100 -0.111 0.000 1.121 223 T CB -0.246 68.545 68.868 -0.129 0.000 0.912 223 T HN 0.089 nan 8.240 nan 0.000 0.489 224 Y N 0.511 120.680 120.300 -0.218 0.000 2.680 224 Y HA 0.216 4.766 4.550 0.000 0.000 0.303 224 Y C 0.795 176.580 175.900 -0.191 0.000 1.166 224 Y CA -1.335 56.633 58.100 -0.221 0.000 1.344 224 Y CB -1.142 37.164 38.460 -0.258 0.000 1.002 224 Y HN 0.237 nan 8.280 nan 0.000 0.537 225 F N -1.396 118.646 119.950 0.153 0.000 2.663 225 F HA 0.129 4.657 4.527 0.000 0.000 0.299 225 F C 2.063 177.901 175.800 0.062 0.000 1.143 225 F CA -0.365 57.689 58.000 0.089 0.000 1.387 225 F CB -0.420 38.613 39.000 0.055 0.000 1.019 225 F HN -0.048 nan 8.300 nan 0.000 0.523 226 S N 1.344 117.173 115.700 0.215 0.000 2.317 226 S HA -0.119 4.351 4.470 0.000 0.000 0.212 226 S C 0.840 175.502 174.600 0.103 0.000 1.030 226 S CA 0.594 58.875 58.200 0.136 0.000 0.970 226 S CB -0.717 62.543 63.200 0.099 0.000 0.928 226 S HN 0.565 nan 8.310 nan 0.000 0.451 227 N N 2.382 121.133 118.700 0.085 0.000 2.439 227 N HA 0.438 5.178 4.740 0.000 0.000 0.243 227 N C -2.726 172.820 175.510 0.060 0.000 1.088 227 N CA -1.262 51.823 53.050 0.058 0.000 0.940 227 N CB 0.674 39.184 38.487 0.038 0.000 1.180 227 N HN 0.211 nan 8.380 nan 0.000 0.505 228 P HA 0.095 nan 4.420 nan 0.000 0.271 228 P C -0.649 176.672 177.300 0.035 0.000 1.244 228 P CA -0.252 62.877 63.100 0.048 0.000 0.793 228 P CB 0.620 32.341 31.700 0.036 0.000 0.984 229 Q N 0.000 119.819 119.800 0.032 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 229 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481