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 2dd8_1_L DATA FIRST_RESID 2 DATA SEQUENCE SYELTQPPSV SVAPGKTARI TcGGNNIGSK SVHWYQQKPG QAPVLVVYDD DATA SEQUENCE SDRPSGIPER FSGSNSGNTA TLTISRVEAG DEADYYcQVW DSSDYVFGTG DATA SEQUENCE TKVTVLGQPK ANPTVTLFPP SSEEFQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSNX NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE STVEKTVAPT EC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 Y N 2.506 122.759 120.300 -0.078 0.000 2.309 3 Y HA 0.594 5.144 4.550 0.000 0.000 0.327 3 Y C 0.395 176.269 175.900 -0.044 0.000 1.172 3 Y CA 0.378 58.435 58.100 -0.072 0.000 1.280 3 Y CB 0.856 39.249 38.460 -0.112 0.000 1.234 3 Y HN 0.803 nan 8.280 nan 0.000 0.512 4 E N 5.124 125.107 120.200 -0.361 0.000 2.312 4 E HA 0.508 4.858 4.350 0.000 0.000 0.267 4 E C -1.500 175.001 176.600 -0.164 0.000 0.894 4 E CA -0.920 55.389 56.400 -0.152 0.000 0.773 4 E CB 2.396 32.024 29.700 -0.120 0.000 1.241 4 E HN 0.568 nan 8.360 nan 0.000 0.432 5 L N 1.130 122.359 121.223 0.010 0.000 2.354 5 L HA 0.543 4.883 4.340 0.000 0.000 0.269 5 L C -0.548 176.349 176.870 0.046 0.000 1.005 5 L CA -0.636 54.232 54.840 0.048 0.000 0.819 5 L CB 2.328 44.451 42.059 0.106 0.000 1.311 5 L HN 0.489 nan 8.230 nan 0.000 0.423 6 T N 1.930 116.512 114.554 0.047 0.000 2.812 6 T HA 0.503 4.854 4.350 0.000 0.000 0.282 6 T C -0.785 173.967 174.700 0.088 0.000 0.990 6 T CA -0.646 61.488 62.100 0.056 0.000 0.960 6 T CB 1.622 70.509 68.868 0.032 0.000 0.948 6 T HN 0.471 nan 8.240 nan 0.000 0.438 7 Q N 2.776 122.634 119.800 0.098 0.000 2.397 7 Q HA 0.490 4.830 4.340 0.000 0.000 0.275 7 Q C -2.675 173.380 176.000 0.092 0.000 1.090 7 Q CA -2.401 53.477 55.803 0.126 0.000 0.809 7 Q CB 2.406 31.238 28.738 0.157 0.000 1.362 7 Q HN 0.372 nan 8.270 nan 0.000 0.431 8 P HA 0.097 nan 4.420 nan 0.000 0.275 8 P C -2.163 175.171 177.300 0.058 0.000 1.227 8 P CA -1.273 61.864 63.100 0.063 0.000 0.781 8 P CB 1.137 32.871 31.700 0.056 0.000 0.906 9 P HA -0.062 nan 4.420 nan 0.000 0.219 9 P C 0.258 177.582 177.300 0.040 0.000 1.150 9 P CA 1.034 64.156 63.100 0.037 0.000 0.814 9 P CB 0.418 32.138 31.700 0.034 0.000 0.787 10 S N -1.546 114.179 115.700 0.042 0.000 2.667 10 S HA 0.611 5.081 4.470 0.000 0.000 0.292 10 S C -0.875 173.749 174.600 0.039 0.000 1.126 10 S CA -0.595 57.632 58.200 0.044 0.000 0.881 10 S CB 2.378 65.601 63.200 0.039 0.000 1.132 10 S HN -0.203 nan 8.310 nan 0.000 0.492 11 V N 1.568 121.505 119.914 0.038 0.000 2.809 11 V HA 0.371 4.491 4.120 0.000 0.000 0.290 11 V C -1.028 175.079 176.094 0.022 0.000 1.305 11 V CA -0.611 61.701 62.300 0.020 0.000 0.939 11 V CB 1.903 33.728 31.823 0.003 0.000 1.081 11 V HN 0.828 nan 8.190 nan 0.000 0.439 12 S N 2.887 118.595 115.700 0.014 0.000 2.501 12 S HA 0.888 5.358 4.470 0.000 0.000 0.301 12 S C -0.739 173.862 174.600 0.001 0.000 1.096 12 S CA -0.645 57.566 58.200 0.018 0.000 1.063 12 S CB 2.097 65.311 63.200 0.024 0.000 1.042 12 S HN 0.825 nan 8.310 nan 0.000 0.494 13 V N 1.584 121.500 119.914 0.002 0.000 2.969 13 V HA 0.786 4.907 4.120 0.000 0.000 0.304 13 V C -0.796 175.294 176.094 -0.007 0.000 1.192 13 V CA -0.683 61.608 62.300 -0.015 0.000 0.962 13 V CB 1.827 33.625 31.823 -0.041 0.000 1.045 13 V HN 1.074 nan 8.190 nan 0.000 0.428 14 A N 7.750 130.563 122.820 -0.013 0.000 2.322 14 A HA 0.846 5.166 4.320 0.000 0.000 0.269 14 A C -2.450 175.121 177.584 -0.021 0.000 1.094 14 A CA -1.445 50.586 52.037 -0.009 0.000 0.807 14 A CB 0.306 19.300 19.000 -0.009 0.000 1.047 14 A HN 0.734 nan 8.150 nan 0.000 0.487 15 P HA 0.025 nan 4.420 nan 0.000 0.269 15 P C 1.024 178.302 177.300 -0.037 0.000 1.205 15 P CA 1.599 64.681 63.100 -0.030 0.000 0.780 15 P CB 0.355 32.038 31.700 -0.028 0.000 0.858 16 G N 0.380 109.153 108.800 -0.045 0.000 2.270 16 G HA2 -0.255 3.705 3.960 0.000 0.000 0.268 16 G HA3 -0.255 3.705 3.960 0.000 0.000 0.268 16 G C 0.389 175.254 174.900 -0.059 0.000 0.982 16 G CA 0.568 45.638 45.100 -0.050 0.000 0.628 16 G HN 0.592 nan 8.290 nan 0.000 0.544 17 K N 0.680 121.044 120.400 -0.060 0.000 2.127 17 K HA 0.577 4.898 4.320 0.000 0.000 0.240 17 K C 0.681 177.225 176.600 -0.093 0.000 1.024 17 K CA 0.363 56.611 56.287 -0.065 0.000 0.918 17 K CB 0.507 32.975 32.500 -0.053 0.000 1.108 17 K HN 0.486 nan 8.250 nan 0.000 0.485 18 T N -2.295 112.200 114.554 -0.099 0.000 2.824 18 T HA 0.670 5.020 4.350 0.000 0.000 0.280 18 T C -0.388 174.231 174.700 -0.135 0.000 0.995 18 T CA -0.879 61.140 62.100 -0.135 0.000 1.009 18 T CB 1.343 70.131 68.868 -0.133 0.000 0.955 18 T HN 0.487 nan 8.240 nan 0.000 0.452 19 A N 3.908 126.621 122.820 -0.179 0.000 2.324 19 A HA 0.813 5.134 4.320 0.000 0.000 0.330 19 A C -0.014 177.443 177.584 -0.211 0.000 1.165 19 A CA -1.087 50.846 52.037 -0.174 0.000 0.813 19 A CB 0.869 19.757 19.000 -0.187 0.000 1.197 19 A HN 0.919 nan 8.150 nan 0.000 0.484 20 R N 1.292 121.691 120.500 -0.169 0.000 2.513 20 R HA 0.592 4.932 4.340 0.000 0.000 0.301 20 R C -1.493 174.713 176.300 -0.156 0.000 0.968 20 R CA -0.309 55.684 56.100 -0.178 0.000 0.872 20 R CB 1.913 32.142 30.300 -0.119 0.000 1.177 20 R HN 0.670 nan 8.270 nan 0.000 0.444 21 I N 2.285 122.723 120.570 -0.220 0.000 2.389 21 I HA 0.264 4.434 4.170 0.000 0.000 0.288 21 I C 0.296 176.413 176.117 -0.001 0.000 0.999 21 I CA -0.712 60.514 61.300 -0.125 0.000 1.129 21 I CB 2.156 40.034 38.000 -0.204 0.000 1.288 21 I HN 0.606 nan 8.210 nan 0.000 0.444 22 T N 1.881 116.512 114.554 0.129 0.000 2.902 22 T HA 0.462 4.812 4.350 0.000 0.000 0.283 22 T C -0.589 174.306 174.700 0.324 0.000 1.009 22 T CA -0.702 61.527 62.100 0.215 0.000 1.051 22 T CB 1.676 70.616 68.868 0.119 0.000 0.999 22 T HN 0.638 nan 8.240 nan 0.000 0.474 23 c N 3.233 122.040 118.600 0.346 0.000 2.322 23 c HA 0.831 5.401 4.570 0.000 0.000 0.324 23 c C 0.774 174.946 174.090 0.137 0.000 1.249 23 c CA -0.214 56.247 56.329 0.220 0.000 1.453 23 c CB -0.580 41.984 42.510 0.090 0.000 2.145 23 c HN 1.201 nan 8.230 nan 0.000 0.466 24 G N 3.400 112.259 108.800 0.097 0.000 2.367 24 G HA2 0.727 4.687 3.960 0.000 0.000 0.314 24 G HA3 0.727 4.687 3.960 0.000 0.000 0.314 24 G C -0.197 174.728 174.900 0.043 0.000 1.130 24 G CA 0.031 45.170 45.100 0.066 0.000 0.864 24 G HN 1.436 nan 8.290 nan 0.000 0.486 25 G N 0.750 109.576 108.800 0.043 0.000 2.691 25 G HA2 0.297 4.257 3.960 0.000 0.000 0.298 25 G HA3 0.297 4.257 3.960 0.000 0.000 0.298 25 G C -0.772 174.160 174.900 0.054 0.000 1.471 25 G CA -0.959 44.152 45.100 0.018 0.000 0.912 25 G HN 0.558 nan 8.290 nan 0.000 0.553 26 N N 1.353 120.022 118.700 -0.052 0.000 2.386 26 N HA -0.077 4.663 4.740 0.000 0.000 0.273 26 N C 0.992 176.606 175.510 0.173 0.000 1.331 26 N CA 0.876 53.949 53.050 0.038 0.000 0.891 26 N CB -0.032 38.441 38.487 -0.023 0.000 1.139 26 N HN 0.854 nan 8.380 nan 0.000 0.487 27 N N 2.706 121.470 118.700 0.107 0.000 2.714 27 N HA -0.243 4.497 4.740 0.000 0.000 0.252 27 N C 1.020 176.600 175.510 0.118 0.000 1.014 27 N CA -0.074 53.034 53.050 0.097 0.000 0.735 27 N CB -0.660 37.877 38.487 0.082 0.000 0.924 27 N HN 0.635 nan 8.380 nan 0.000 0.540 28 I N -0.582 120.070 120.570 0.137 0.000 2.700 28 I HA -0.109 4.061 4.170 0.000 0.000 0.261 28 I C 2.074 178.238 176.117 0.078 0.000 1.219 28 I CA 1.521 62.899 61.300 0.129 0.000 1.463 28 I CB -0.301 37.782 38.000 0.137 0.000 1.092 28 I HN 0.446 nan 8.210 nan 0.000 0.452 29 G N -0.037 108.804 108.800 0.070 0.000 2.509 29 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 29 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 29 G C 1.592 176.519 174.900 0.044 0.000 1.124 29 G CA 0.761 45.895 45.100 0.055 0.000 0.776 29 G HN 0.566 nan 8.290 nan 0.000 0.547 30 S N -0.918 114.807 115.700 0.041 0.000 2.558 30 S HA 0.270 4.740 4.470 0.000 0.000 0.217 30 S C 0.837 175.452 174.600 0.025 0.000 0.975 30 S CA -0.039 58.179 58.200 0.031 0.000 0.912 30 S CB 0.318 63.535 63.200 0.028 0.000 0.776 30 S HN 0.285 nan 8.310 nan 0.000 0.526 31 K N 1.134 121.547 120.400 0.021 0.000 2.166 31 K HA 0.483 4.803 4.320 0.000 0.000 0.245 31 K C -0.735 175.895 176.600 0.049 0.000 0.967 31 K CA -0.481 55.815 56.287 0.016 0.000 0.863 31 K CB 1.589 34.061 32.500 -0.048 0.000 1.107 31 K HN 0.039 nan 8.250 nan 0.000 0.436 32 S N 1.748 117.499 115.700 0.085 0.000 2.415 32 S HA 0.192 4.662 4.470 0.000 0.000 0.313 32 S C -0.417 174.298 174.600 0.191 0.000 1.067 32 S CA -0.751 57.525 58.200 0.127 0.000 1.099 32 S CB 0.055 63.363 63.200 0.180 0.000 0.991 32 S HN 0.306 nan 8.310 nan 0.000 0.491 33 V N 6.357 126.327 119.914 0.093 0.000 2.555 33 V HA 0.280 4.400 4.120 0.000 0.000 0.286 33 V C -0.231 175.850 176.094 -0.022 0.000 1.044 33 V CA -0.174 62.147 62.300 0.034 0.000 1.026 33 V CB 0.471 32.269 31.823 -0.042 0.000 0.981 33 V HN 0.789 nan 8.190 nan 0.000 0.480 34 H N 2.399 121.337 119.070 -0.221 0.000 2.538 34 H HA 0.541 5.097 4.556 0.000 0.000 0.353 34 H C -1.146 173.905 175.328 -0.462 0.000 1.109 34 H CA -0.713 55.196 56.048 -0.233 0.000 1.192 34 H CB 1.127 30.782 29.762 -0.178 0.000 1.555 34 H HN 0.656 nan 8.280 nan 0.000 0.518 35 W N 2.711 123.901 121.300 -0.183 0.000 2.587 35 W HA 0.478 5.139 4.660 0.000 0.000 0.324 35 W C -1.093 175.279 176.519 -0.244 0.000 1.040 35 W CA -0.601 56.702 57.345 -0.072 0.000 1.222 35 W CB 1.085 30.594 29.460 0.082 0.000 1.381 35 W HN 0.469 nan 8.180 nan 0.000 0.483 36 Y N 1.414 122.061 120.300 0.578 0.000 2.446 36 Y HA 0.361 4.911 4.550 0.000 0.000 0.345 36 Y C 0.025 176.128 175.900 0.337 0.000 0.984 36 Y CA -1.378 56.961 58.100 0.397 0.000 1.058 36 Y CB 1.962 40.616 38.460 0.324 0.000 1.220 36 Y HN 0.287 nan 8.280 nan 0.000 0.455 37 Q N 3.182 123.153 119.800 0.284 0.000 2.316 37 Q HA 0.369 4.709 4.340 0.000 0.000 0.264 37 Q C -1.467 174.521 176.000 -0.020 0.000 0.987 37 Q CA -0.820 54.938 55.803 -0.074 0.000 0.852 37 Q CB 1.727 30.429 28.738 -0.061 0.000 1.287 37 Q HN 0.846 nan 8.270 nan 0.000 0.448 38 Q N 4.244 123.994 119.800 -0.083 0.000 2.337 38 Q HA 0.327 4.667 4.340 0.000 0.000 0.260 38 Q C -1.349 174.628 176.000 -0.038 0.000 0.982 38 Q CA -0.477 55.320 55.803 -0.009 0.000 0.734 38 Q CB 1.363 30.144 28.738 0.071 0.000 1.272 38 Q HN 0.520 nan 8.270 nan 0.000 0.461 39 K N 3.166 123.545 120.400 -0.035 0.000 2.120 39 K HA 0.353 4.673 4.320 0.000 0.000 0.245 39 K C -2.387 174.207 176.600 -0.009 0.000 1.024 39 K CA -1.756 54.517 56.287 -0.023 0.000 0.906 39 K CB 0.346 32.836 32.500 -0.018 0.000 1.051 39 K HN 0.442 nan 8.250 nan 0.000 0.491 40 P HA -0.098 nan 4.420 nan 0.000 0.258 40 P C 0.265 177.560 177.300 -0.007 0.000 1.172 40 P CA 1.066 64.166 63.100 -0.000 0.000 0.762 40 P CB 0.154 31.848 31.700 -0.010 0.000 0.764 41 G N 1.960 110.759 108.800 -0.002 0.000 2.187 41 G HA2 -0.291 3.670 3.960 0.000 0.000 0.261 41 G HA3 -0.291 3.670 3.960 0.000 0.000 0.261 41 G C 0.139 175.029 174.900 -0.018 0.000 1.000 41 G CA 0.107 45.201 45.100 -0.009 0.000 0.718 41 G HN 0.576 nan 8.290 nan 0.000 0.519 42 Q N -0.871 118.917 119.800 -0.020 0.000 2.385 42 Q HA 0.768 5.108 4.340 0.000 0.000 0.262 42 Q C 0.343 176.321 176.000 -0.037 0.000 1.050 42 Q CA -0.420 55.367 55.803 -0.025 0.000 0.903 42 Q CB 1.608 30.334 28.738 -0.021 0.000 1.325 42 Q HN 0.603 nan 8.270 nan 0.000 0.485 43 A N 1.015 123.811 122.820 -0.040 0.000 2.279 43 A HA 0.590 4.911 4.320 0.000 0.000 0.303 43 A C -2.330 175.224 177.584 -0.050 0.000 1.108 43 A CA -1.324 50.677 52.037 -0.060 0.000 0.830 43 A CB -0.168 18.797 19.000 -0.057 0.000 1.106 43 A HN 0.366 nan 8.150 nan 0.000 0.493 44 P HA 0.328 nan 4.420 nan 0.000 0.269 44 P C -1.009 176.321 177.300 0.049 0.000 1.215 44 P CA -0.001 63.076 63.100 -0.038 0.000 0.780 44 P CB 0.626 32.211 31.700 -0.193 0.000 0.898 45 V N 2.883 122.891 119.914 0.157 0.000 2.686 45 V HA 0.212 4.332 4.120 0.000 0.000 0.306 45 V C -0.376 175.900 176.094 0.303 0.000 1.065 45 V CA -0.840 61.561 62.300 0.168 0.000 0.894 45 V CB 1.968 33.831 31.823 0.066 0.000 1.004 45 V HN 0.345 nan 8.190 nan 0.000 0.424 46 L N 6.157 127.556 121.223 0.295 0.000 2.385 46 L HA 0.322 4.662 4.340 0.000 0.000 0.281 46 L C 0.914 177.846 176.870 0.103 0.000 1.106 46 L CA 0.661 55.629 54.840 0.213 0.000 0.856 46 L CB 1.282 43.479 42.059 0.230 0.000 1.186 46 L HN 0.650 nan 8.230 nan 0.000 0.453 47 V N 3.460 123.416 119.914 0.070 0.000 3.263 47 V HA 0.371 4.491 4.120 0.000 0.000 0.248 47 V C 0.360 176.480 176.094 0.042 0.000 1.145 47 V CA 0.334 62.620 62.300 -0.024 0.000 1.107 47 V CB 0.439 32.195 31.823 -0.112 0.000 0.797 47 V HN 0.389 nan 8.190 nan 0.000 0.467 48 V N 2.191 122.172 119.914 0.112 0.000 2.711 48 V HA 0.562 4.682 4.120 0.000 0.000 0.304 48 V C -0.970 175.144 176.094 0.034 0.000 1.097 48 V CA -0.727 61.617 62.300 0.073 0.000 0.906 48 V CB 1.711 33.623 31.823 0.148 0.000 1.015 48 V HN 0.610 nan 8.190 nan 0.000 0.427 49 Y N 0.981 121.199 120.300 -0.136 0.000 2.598 49 Y HA 0.799 5.349 4.550 0.000 0.000 0.340 49 Y C 0.296 175.972 175.900 -0.374 0.000 1.038 49 Y CA -1.332 56.501 58.100 -0.445 0.000 1.100 49 Y CB 0.992 39.271 38.460 -0.302 0.000 1.281 49 Y HN 0.643 nan 8.280 nan 0.000 0.488 50 D N 2.039 122.184 120.400 -0.425 0.000 2.697 50 D HA -0.250 4.390 4.640 0.000 0.000 0.235 50 D C 0.140 176.364 176.300 -0.126 0.000 1.167 50 D CA 1.901 55.816 54.000 -0.142 0.000 0.656 50 D CB -0.969 39.864 40.800 0.056 0.000 1.025 50 D HN 0.829 nan 8.370 nan 0.000 0.419 51 D N -1.498 118.849 120.400 -0.089 0.000 3.429 51 D HA -0.243 4.398 4.640 0.000 0.000 0.200 51 D C 0.639 176.942 176.300 0.004 0.000 1.351 51 D CA 2.246 56.251 54.000 0.008 0.000 2.227 51 D CB -1.710 39.098 40.800 0.013 0.000 1.277 51 D HN 0.732 nan 8.370 nan 0.000 0.455 52 S N -0.030 115.611 115.700 -0.098 0.000 2.924 52 S HA 0.321 4.791 4.470 0.000 0.000 0.244 52 S C -1.031 173.449 174.600 -0.199 0.000 0.842 52 S CA -0.722 57.415 58.200 -0.106 0.000 1.086 52 S CB 1.068 64.233 63.200 -0.060 0.000 1.295 52 S HN 0.097 nan 8.310 nan 0.000 0.500 53 D N 1.797 121.959 120.400 -0.397 0.000 2.350 53 D HA 0.411 5.051 4.640 0.000 0.000 0.245 53 D C -0.378 175.590 176.300 -0.554 0.000 1.036 53 D CA -0.482 53.198 54.000 -0.533 0.000 0.848 53 D CB 1.621 41.930 40.800 -0.819 0.000 1.307 53 D HN 0.269 nan 8.370 nan 0.000 0.469 54 R N 1.906 122.258 120.500 -0.247 0.000 2.346 54 R HA 0.393 4.733 4.340 0.000 0.000 0.311 54 R C -2.110 174.253 176.300 0.104 0.000 0.983 54 R CA -1.457 54.607 56.100 -0.061 0.000 0.880 54 R CB 1.424 31.725 30.300 0.001 0.000 1.100 54 R HN 0.232 nan 8.270 nan 0.000 0.453 55 P HA -0.005 nan 4.420 nan 0.000 0.274 55 P C -0.503 176.875 177.300 0.131 0.000 1.231 55 P CA -0.417 62.857 63.100 0.290 0.000 0.790 55 P CB 0.885 32.720 31.700 0.227 0.000 0.951 56 S N 0.378 116.140 115.700 0.103 0.000 2.596 56 S HA 0.316 4.786 4.470 0.000 0.000 0.298 56 S C 1.241 175.866 174.600 0.043 0.000 1.255 56 S CA 0.411 58.648 58.200 0.061 0.000 1.083 56 S CB -0.819 62.410 63.200 0.047 0.000 0.837 56 S HN 1.006 nan 8.310 nan 0.000 0.499 57 G N 2.411 111.232 108.800 0.034 0.000 2.255 57 G HA2 -0.155 3.806 3.960 0.000 0.000 0.196 57 G HA3 -0.155 3.806 3.960 0.000 0.000 0.196 57 G C -0.101 174.806 174.900 0.012 0.000 0.998 57 G CA -0.197 44.916 45.100 0.022 0.000 0.656 57 G HN 0.673 nan 8.290 nan 0.000 0.490 58 I N 2.373 122.948 120.570 0.009 0.000 2.331 58 I HA 0.378 4.549 4.170 0.000 0.000 0.292 58 I C -1.873 174.280 176.117 0.060 0.000 0.998 58 I CA -2.999 58.285 61.300 -0.027 0.000 1.267 58 I CB 0.619 38.563 38.000 -0.094 0.000 1.386 58 I HN -0.143 nan 8.210 nan 0.000 0.476 59 P HA 0.002 nan 4.420 nan 0.000 0.266 59 P C 0.586 178.017 177.300 0.218 0.000 1.186 59 P CA 0.103 63.324 63.100 0.202 0.000 0.767 59 P CB 0.572 32.454 31.700 0.304 0.000 0.820 60 E N 1.516 121.785 120.200 0.115 0.000 2.472 60 E HA -0.144 4.206 4.350 0.000 0.000 0.200 60 E C 1.475 178.102 176.600 0.045 0.000 1.046 60 E CA 0.445 56.887 56.400 0.070 0.000 0.871 60 E CB -0.111 29.606 29.700 0.028 0.000 0.806 60 E HN 0.387 nan 8.360 nan 0.000 0.533 61 R N 0.148 120.674 120.500 0.043 0.000 2.189 61 R HA -0.035 4.305 4.340 0.000 0.000 0.223 61 R C 0.160 176.293 176.300 -0.278 0.000 1.092 61 R CA 0.569 56.587 56.100 -0.137 0.000 0.989 61 R CB -0.018 30.148 30.300 -0.223 0.000 0.876 61 R HN 0.027 nan 8.270 nan 0.000 0.457 62 F N 0.680 120.588 119.950 -0.071 0.000 2.411 62 F HA 0.192 4.719 4.527 0.000 0.000 0.350 62 F C 0.466 176.198 175.800 -0.114 0.000 1.114 62 F CA -0.409 57.529 58.000 -0.104 0.000 1.135 62 F CB 1.542 40.507 39.000 -0.058 0.000 1.120 62 F HN -0.146 nan 8.300 nan 0.000 0.495 63 S N 1.458 117.138 115.700 -0.032 0.000 2.537 63 S HA 0.899 5.369 4.470 0.000 0.000 0.270 63 S C -0.746 173.778 174.600 -0.127 0.000 1.142 63 S CA -0.769 57.392 58.200 -0.065 0.000 0.870 63 S CB 1.589 64.744 63.200 -0.074 0.000 1.112 63 S HN 0.920 nan 8.310 nan 0.000 0.466 64 G N 0.439 109.189 108.800 -0.084 0.000 2.630 64 G HA2 0.828 4.788 3.960 0.000 0.000 0.296 64 G HA3 0.828 4.788 3.960 0.000 0.000 0.296 64 G C -0.810 174.093 174.900 0.004 0.000 1.285 64 G CA -0.546 44.519 45.100 -0.058 0.000 0.958 64 G HN 1.781 nan 8.290 nan 0.000 0.479 65 S N -0.702 115.036 115.700 0.064 0.000 2.550 65 S HA 0.707 5.178 4.470 0.000 0.000 0.270 65 S C -1.463 173.204 174.600 0.111 0.000 1.145 65 S CA -0.989 57.246 58.200 0.058 0.000 0.852 65 S CB 2.336 65.550 63.200 0.023 0.000 1.119 65 S HN 0.840 nan 8.310 nan 0.000 0.465 66 N N 0.269 119.019 118.700 0.084 0.000 2.369 66 N HA 0.727 5.467 4.740 0.000 0.000 0.287 66 N C -1.858 173.690 175.510 0.063 0.000 1.067 66 N CA 0.094 53.199 53.050 0.092 0.000 0.888 66 N CB 2.226 40.769 38.487 0.094 0.000 1.616 66 N HN 1.235 nan 8.380 nan 0.000 0.482 67 S N 1.283 117.021 115.700 0.063 0.000 2.604 67 S HA 0.632 5.103 4.470 0.000 0.000 0.296 67 S C 0.444 175.074 174.600 0.050 0.000 1.097 67 S CA -0.125 58.104 58.200 0.048 0.000 0.883 67 S CB 0.654 63.876 63.200 0.037 0.000 1.081 67 S HN 1.405 nan 8.310 nan 0.000 0.448 68 G N 3.289 112.116 108.800 0.045 0.000 2.557 68 G HA2 -0.280 3.681 3.960 0.000 0.000 0.292 68 G HA3 -0.280 3.681 3.960 0.000 0.000 0.292 68 G C -0.020 174.913 174.900 0.055 0.000 1.162 68 G CA 0.395 45.521 45.100 0.044 0.000 0.964 68 G HN 1.164 nan 8.290 nan 0.000 0.541 69 N N 1.566 120.298 118.700 0.054 0.000 2.365 69 N HA 0.364 5.105 4.740 0.000 0.000 0.257 69 N C -0.626 174.926 175.510 0.069 0.000 1.287 69 N CA 0.672 53.759 53.050 0.061 0.000 0.882 69 N CB 1.339 39.852 38.487 0.042 0.000 1.250 69 N HN 0.532 nan 8.380 nan 0.000 0.507 70 T N 0.327 114.928 114.554 0.078 0.000 3.237 70 T HA 0.558 4.909 4.350 0.000 0.000 0.319 70 T C -0.843 173.931 174.700 0.123 0.000 1.037 70 T CA -0.540 61.618 62.100 0.097 0.000 1.048 70 T CB 2.075 70.990 68.868 0.078 0.000 1.081 70 T HN 0.150 nan 8.240 nan 0.000 0.455 71 A N 2.683 125.611 122.820 0.179 0.000 2.325 71 A HA 0.929 5.249 4.320 0.000 0.000 0.333 71 A C -0.119 177.684 177.584 0.365 0.000 1.155 71 A CA -0.651 51.540 52.037 0.256 0.000 0.814 71 A CB 1.037 20.197 19.000 0.267 0.000 1.206 71 A HN 0.679 nan 8.150 nan 0.000 0.482 72 T N 1.544 116.277 114.554 0.298 0.000 2.916 72 T HA 0.485 4.836 4.350 0.000 0.000 0.298 72 T C -1.196 173.396 174.700 -0.179 0.000 1.031 72 T CA -0.312 61.856 62.100 0.113 0.000 0.993 72 T CB 1.272 70.148 68.868 0.014 0.000 1.045 72 T HN 0.612 nan 8.240 nan 0.000 0.454 73 L N 3.009 123.838 121.223 -0.656 0.000 2.282 73 L HA 0.699 5.039 4.340 0.000 0.000 0.288 73 L C -0.445 176.096 176.870 -0.548 0.000 1.033 73 L CA 0.251 54.508 54.840 -0.970 0.000 0.807 73 L CB 1.266 42.258 42.059 -1.779 0.000 1.209 73 L HN 0.658 nan 8.230 nan 0.000 0.423 74 T N 6.645 120.959 114.554 -0.399 0.000 2.812 74 T HA 0.598 4.948 4.350 0.000 0.000 0.282 74 T C -0.285 174.197 174.700 -0.364 0.000 0.990 74 T CA -0.102 61.808 62.100 -0.316 0.000 0.960 74 T CB 0.821 69.561 68.868 -0.213 0.000 0.948 74 T HN 0.421 nan 8.240 nan 0.000 0.438 75 I N 2.834 123.157 120.570 -0.412 0.000 2.437 75 I HA 0.286 4.456 4.170 0.000 0.000 0.279 75 I C 0.381 176.269 176.117 -0.382 0.000 1.028 75 I CA -0.593 60.378 61.300 -0.549 0.000 1.142 75 I CB 1.309 38.894 38.000 -0.692 0.000 1.266 75 I HN 0.498 nan 8.210 nan 0.000 0.461 76 S N 4.640 120.148 115.700 -0.320 0.000 2.592 76 S HA 0.339 4.809 4.470 0.000 0.000 0.271 76 S C 0.485 174.966 174.600 -0.198 0.000 1.326 76 S CA -0.548 57.525 58.200 -0.212 0.000 1.024 76 S CB 0.579 63.684 63.200 -0.158 0.000 0.921 76 S HN 0.631 nan 8.310 nan 0.000 0.527 77 R N 0.001 120.419 120.500 -0.138 0.000 3.158 77 R HA -0.138 4.203 4.340 0.000 0.000 0.244 77 R C -0.489 175.741 176.300 -0.117 0.000 0.900 77 R CA -0.119 55.917 56.100 -0.106 0.000 0.618 77 R CB -2.115 28.135 30.300 -0.083 0.000 1.061 77 R HN 0.365 nan 8.270 nan 0.000 0.471 78 V N 0.880 120.717 119.914 -0.128 0.000 2.928 78 V HA -0.089 4.031 4.120 0.000 0.000 0.307 78 V C 1.217 177.274 176.094 -0.061 0.000 1.105 78 V CA 0.770 63.001 62.300 -0.115 0.000 1.223 78 V CB 0.678 32.440 31.823 -0.102 0.000 0.930 78 V HN 0.350 nan 8.190 nan 0.000 0.499 79 E N 1.603 121.783 120.200 -0.033 0.000 2.320 79 E HA 0.601 4.951 4.350 0.000 0.000 0.264 79 E C 0.846 177.449 176.600 0.006 0.000 0.923 79 E CA -0.367 56.027 56.400 -0.010 0.000 0.796 79 E CB 1.880 31.586 29.700 0.009 0.000 1.262 79 E HN 0.622 nan 8.360 nan 0.000 0.428 80 A N 1.331 124.146 122.820 -0.009 0.000 1.978 80 A HA -0.120 4.200 4.320 0.000 0.000 0.220 80 A C 1.933 179.529 177.584 0.019 0.000 1.170 80 A CA 1.914 53.945 52.037 -0.011 0.000 0.636 80 A CB -0.965 17.999 19.000 -0.060 0.000 0.810 80 A HN 0.729 nan 8.150 nan 0.000 0.448 81 G N -0.546 108.270 108.800 0.026 0.000 2.535 81 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 81 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 81 G C 0.766 175.732 174.900 0.109 0.000 1.122 81 G CA 0.970 46.100 45.100 0.050 0.000 0.769 81 G HN 0.494 nan 8.290 nan 0.000 0.549 82 D N 0.524 121.005 120.400 0.135 0.000 2.349 82 D HA 0.035 4.675 4.640 0.000 0.000 0.224 82 D C 0.785 177.246 176.300 0.269 0.000 1.029 82 D CA 0.131 54.275 54.000 0.241 0.000 0.879 82 D CB 0.195 41.099 40.800 0.174 0.000 0.906 82 D HN 0.412 nan 8.370 nan 0.000 0.528 83 E N 0.535 120.834 120.200 0.166 0.000 2.376 83 E HA 0.360 4.710 4.350 0.000 0.000 0.266 83 E C -0.067 176.610 176.600 0.129 0.000 1.009 83 E CA -0.011 56.486 56.400 0.161 0.000 0.902 83 E CB 0.863 30.631 29.700 0.113 0.000 0.972 83 E HN 0.125 nan 8.360 nan 0.000 0.439 84 A N 3.729 126.624 122.820 0.125 0.000 2.343 84 A HA 0.215 4.536 4.320 0.000 0.000 0.296 84 A C -1.747 175.798 177.584 -0.066 0.000 1.020 84 A CA -0.942 51.077 52.037 -0.031 0.000 0.579 84 A CB 0.881 19.765 19.000 -0.193 0.000 1.441 84 A HN 0.521 nan 8.150 nan 0.000 0.552 85 D N 0.306 120.620 120.400 -0.142 0.000 2.193 85 D HA 0.573 5.213 4.640 0.000 0.000 0.244 85 D C -1.517 174.631 176.300 -0.253 0.000 1.064 85 D CA 0.681 54.614 54.000 -0.112 0.000 0.845 85 D CB 1.012 41.791 40.800 -0.036 0.000 1.148 85 D HN 0.362 nan 8.370 nan 0.000 0.464 86 Y N 1.435 121.757 120.300 0.037 0.000 2.328 86 Y HA 0.293 4.844 4.550 0.000 0.000 0.337 86 Y C -0.445 175.579 175.900 0.207 0.000 0.966 86 Y CA -0.777 57.462 58.100 0.232 0.000 1.136 86 Y CB 1.030 39.638 38.460 0.247 0.000 1.170 86 Y HN 0.239 nan 8.280 nan 0.000 0.470 87 Y N 2.105 122.730 120.300 0.543 0.000 2.377 87 Y HA 0.525 5.076 4.550 0.000 0.000 0.339 87 Y C 0.213 176.360 175.900 0.411 0.000 1.011 87 Y CA -1.375 57.011 58.100 0.476 0.000 1.093 87 Y CB 1.186 39.911 38.460 0.442 0.000 1.201 87 Y HN 0.671 nan 8.280 nan 0.000 0.455 88 c N 2.346 121.051 118.600 0.175 0.000 2.365 88 c HA 0.829 5.399 4.570 0.000 0.000 0.349 88 c C -0.544 173.510 174.090 -0.061 0.000 1.191 88 c CA -0.663 55.372 56.329 -0.491 0.000 2.114 88 c CB 1.276 43.051 42.510 -1.224 0.000 2.367 88 c HN 0.839 nan 8.230 nan 0.000 0.530 89 Q N 1.103 120.808 119.800 -0.159 0.000 2.391 89 Q HA 0.728 5.068 4.340 0.000 0.000 0.279 89 Q C -1.320 174.607 176.000 -0.121 0.000 1.028 89 Q CA -0.302 55.405 55.803 -0.161 0.000 0.836 89 Q CB 2.475 31.060 28.738 -0.256 0.000 1.414 89 Q HN 1.529 nan 8.270 nan 0.000 0.397 90 V N -0.505 119.329 119.914 -0.133 0.000 3.202 90 V HA 0.810 4.930 4.120 0.000 0.000 0.306 90 V C -1.938 174.115 176.094 -0.070 0.000 1.283 90 V CA -0.944 61.317 62.300 -0.064 0.000 1.065 90 V CB 2.295 34.061 31.823 -0.095 0.000 1.079 90 V HN 0.866 nan 8.190 nan 0.000 0.448 91 W N 1.286 122.422 121.300 -0.273 0.000 2.632 91 W HA 0.788 5.449 4.660 0.000 0.000 0.328 91 W C -1.102 175.193 176.519 -0.373 0.000 1.044 91 W CA -0.006 57.096 57.345 -0.406 0.000 1.225 91 W CB 1.660 30.800 29.460 -0.533 0.000 1.396 91 W HN 1.005 nan 8.180 nan 0.000 0.499 92 D N 1.924 121.635 120.400 -1.149 0.000 2.646 92 D HA 0.222 4.862 4.640 0.000 0.000 0.245 92 D C 0.983 176.334 176.300 -1.582 0.000 1.099 92 D CA -0.242 53.130 54.000 -1.047 0.000 0.849 92 D CB 2.198 42.542 40.800 -0.759 0.000 1.448 92 D HN 0.280 nan 8.370 nan 0.000 0.489 93 S N 1.250 116.270 115.700 -1.133 0.000 2.440 93 S HA -0.141 4.329 4.470 0.000 0.000 0.238 93 S C 1.155 175.458 174.600 -0.495 0.000 1.010 93 S CA 0.787 58.504 58.200 -0.805 0.000 0.972 93 S CB -0.105 62.972 63.200 -0.206 0.000 0.774 93 S HN 0.275 nan 8.310 nan 0.000 0.501 94 S N 1.326 116.771 115.700 -0.426 0.000 2.575 94 S HA 0.338 4.808 4.470 0.000 0.000 0.237 94 S C -0.228 174.229 174.600 -0.238 0.000 0.975 94 S CA -0.604 57.450 58.200 -0.244 0.000 0.960 94 S CB 0.048 63.165 63.200 -0.139 0.000 0.822 94 S HN 0.566 nan 8.310 nan 0.000 0.472 95 D N -0.510 119.533 120.400 -0.596 0.000 4.378 95 D HA 0.159 4.799 4.640 0.000 0.000 0.318 95 D C -1.204 174.720 176.300 -0.626 0.000 1.651 95 D CA -0.487 53.136 54.000 -0.628 0.000 0.976 95 D CB 0.180 40.922 40.800 -0.097 0.000 1.451 95 D HN 0.090 nan 8.370 nan 0.000 0.665 96 Y N 1.180 121.425 120.300 -0.092 0.000 2.404 96 Y HA 0.399 4.949 4.550 0.000 0.000 0.344 96 Y C 0.289 176.094 175.900 -0.158 0.000 0.995 96 Y CA -0.332 57.714 58.100 -0.091 0.000 1.201 96 Y CB 0.987 39.428 38.460 -0.031 0.000 1.151 96 Y HN -0.132 nan 8.280 nan 0.000 0.517 97 V N 5.218 125.079 119.914 -0.089 0.000 2.513 97 V HA 0.392 4.512 4.120 0.000 0.000 0.299 97 V C -0.483 175.531 176.094 -0.134 0.000 1.035 97 V CA -1.136 61.148 62.300 -0.027 0.000 0.889 97 V CB 1.191 33.046 31.823 0.054 0.000 0.988 97 V HN 0.448 nan 8.190 nan 0.000 0.440 98 F N 1.570 121.588 119.950 0.114 0.000 2.492 98 F HA 0.739 5.266 4.527 0.000 0.000 0.327 98 F C 0.997 176.891 175.800 0.158 0.000 1.079 98 F CA -0.324 57.759 58.000 0.138 0.000 0.967 98 F CB 1.709 40.766 39.000 0.095 0.000 1.169 98 F HN 0.609 nan 8.300 nan 0.000 0.472 99 G N -0.229 108.804 108.800 0.387 0.000 2.537 99 G HA2 0.343 4.303 3.960 0.000 0.000 0.273 99 G HA3 0.343 4.303 3.960 0.000 0.000 0.273 99 G C 0.822 175.915 174.900 0.321 0.000 1.189 99 G CA -0.078 45.182 45.100 0.267 0.000 0.881 99 G HN 0.770 nan 8.290 nan 0.000 0.535 100 T N -1.954 112.721 114.554 0.201 0.000 2.946 100 T HA 0.291 4.641 4.350 0.000 0.000 0.271 100 T C 1.343 176.102 174.700 0.097 0.000 1.104 100 T CA 1.015 63.217 62.100 0.170 0.000 1.114 100 T CB -0.627 68.302 68.868 0.103 0.000 0.867 100 T HN 2.311 nan 8.240 nan 0.000 0.513 101 G N -0.219 108.574 108.800 -0.013 0.000 2.719 101 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 101 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 101 G C -0.627 174.171 174.900 -0.170 0.000 1.201 101 G CA -0.595 44.252 45.100 -0.422 0.000 0.768 101 G HN 0.574 nan 8.290 nan 0.000 0.629 102 T N 1.885 116.376 114.554 -0.107 0.000 2.841 102 T HA 0.555 4.905 4.350 0.000 0.000 0.285 102 T C 0.166 174.912 174.700 0.077 0.000 0.991 102 T CA -0.651 61.475 62.100 0.043 0.000 0.966 102 T CB 1.830 70.784 68.868 0.143 0.000 0.962 102 T HN 0.726 nan 8.240 nan 0.000 0.438 103 K N 3.144 123.583 120.400 0.066 0.000 2.248 103 K HA 0.511 4.831 4.320 0.000 0.000 0.281 103 K C -0.928 175.750 176.600 0.130 0.000 1.054 103 K CA -0.494 55.848 56.287 0.092 0.000 0.903 103 K CB 0.600 33.138 32.500 0.063 0.000 1.077 103 K HN 0.338 nan 8.250 nan 0.000 0.474 104 V N 4.323 124.355 119.914 0.196 0.000 2.370 104 V HA 0.229 4.349 4.120 0.000 0.000 0.279 104 V C -0.290 175.886 176.094 0.137 0.000 1.029 104 V CA -0.503 61.897 62.300 0.167 0.000 0.870 104 V CB 1.580 33.542 31.823 0.232 0.000 0.984 104 V HN 0.845 nan 8.190 nan 0.000 0.451 105 T N 4.558 119.170 114.554 0.096 0.000 2.823 105 T HA 0.537 4.887 4.350 0.000 0.000 0.279 105 T C -0.366 174.379 174.700 0.076 0.000 0.998 105 T CA -0.395 61.764 62.100 0.098 0.000 0.994 105 T CB 1.781 70.704 68.868 0.091 0.000 0.960 105 T HN 0.302 nan 8.240 nan 0.000 0.448 106 V N 5.040 125.005 119.914 0.084 0.000 2.370 106 V HA 0.391 4.511 4.120 0.000 0.000 0.279 106 V C 0.186 176.323 176.094 0.072 0.000 1.029 106 V CA -0.710 61.623 62.300 0.055 0.000 0.870 106 V CB 0.726 32.570 31.823 0.035 0.000 0.984 106 V HN 0.700 nan 8.190 nan 0.000 0.451 107 L N 3.455 124.711 121.223 0.054 0.000 2.479 107 L HA 0.631 4.971 4.340 0.000 0.000 0.249 107 L C 1.558 178.460 176.870 0.053 0.000 1.178 107 L CA 0.231 55.111 54.840 0.067 0.000 0.811 107 L CB 0.185 42.273 42.059 0.047 0.000 1.187 107 L HN 0.824 nan 8.230 nan 0.000 0.480 108 G N -0.252 108.590 108.800 0.069 0.000 2.203 108 G HA2 -0.272 3.688 3.960 0.000 0.000 0.263 108 G HA3 -0.272 3.688 3.960 0.000 0.000 0.263 108 G C 0.251 175.168 174.900 0.028 0.000 1.012 108 G CA 0.063 45.194 45.100 0.052 0.000 0.749 108 G HN 0.635 nan 8.290 nan 0.000 0.512 109 Q N 0.685 120.492 119.800 0.012 0.000 2.392 109 Q HA 0.349 4.689 4.340 0.000 0.000 0.262 109 Q C -1.599 174.346 176.000 -0.092 0.000 1.003 109 Q CA -1.046 54.661 55.803 -0.160 0.000 0.888 109 Q CB 0.673 29.096 28.738 -0.525 0.000 1.260 109 Q HN 0.371 nan 8.270 nan 0.000 0.435 110 P HA -0.022 nan 4.420 nan 0.000 0.269 110 P C -0.890 176.473 177.300 0.104 0.000 1.209 110 P CA -0.027 63.075 63.100 0.003 0.000 0.776 110 P CB 0.702 32.391 31.700 -0.018 0.000 0.876 111 K N 1.468 121.977 120.400 0.182 0.000 2.326 111 K HA 0.441 4.761 4.320 0.000 0.000 0.275 111 K C -0.728 176.014 176.600 0.235 0.000 1.018 111 K CA -0.402 56.052 56.287 0.279 0.000 0.962 111 K CB 0.197 32.818 32.500 0.201 0.000 0.953 111 K HN 0.587 nan 8.250 nan 0.000 0.475 112 A N 4.264 127.271 122.820 0.311 0.000 2.381 112 A HA 0.342 4.662 4.320 0.000 0.000 0.299 112 A C -1.256 176.444 177.584 0.194 0.000 1.049 112 A CA -1.076 51.089 52.037 0.212 0.000 0.715 112 A CB 0.865 19.981 19.000 0.193 0.000 1.222 112 A HN 0.821 nan 8.150 nan 0.000 0.428 113 N N 3.688 122.465 118.700 0.130 0.000 2.530 113 N HA 0.379 5.120 4.740 0.000 0.000 0.273 113 N C -2.488 173.031 175.510 0.015 0.000 1.173 113 N CA -1.083 52.012 53.050 0.074 0.000 0.967 113 N CB 0.782 39.314 38.487 0.074 0.000 1.109 113 N HN 0.486 nan 8.380 nan 0.000 0.453 114 P HA 0.076 nan 4.420 nan 0.000 0.272 114 P C -0.581 176.701 177.300 -0.030 0.000 1.223 114 P CA -0.031 63.029 63.100 -0.067 0.000 0.784 114 P CB 0.629 32.112 31.700 -0.361 0.000 0.923 115 T N 1.591 116.153 114.554 0.014 0.000 2.770 115 T HA 0.359 4.709 4.350 0.000 0.000 0.283 115 T C -0.238 174.446 174.700 -0.027 0.000 0.988 115 T CA -0.378 61.720 62.100 -0.002 0.000 0.957 115 T CB 0.678 69.561 68.868 0.025 0.000 0.930 115 T HN 0.091 nan 8.240 nan 0.000 0.443 116 V N 3.997 123.873 119.914 -0.063 0.000 2.417 116 V HA 0.567 4.688 4.120 0.000 0.000 0.291 116 V C 0.145 176.181 176.094 -0.097 0.000 1.024 116 V CA -0.699 61.546 62.300 -0.092 0.000 0.861 116 V CB 1.824 33.567 31.823 -0.133 0.000 0.985 116 V HN 0.927 nan 8.190 nan 0.000 0.436 117 T N 6.136 120.633 114.554 -0.095 0.000 2.840 117 T HA 0.592 4.942 4.350 0.000 0.000 0.287 117 T C -0.876 173.721 174.700 -0.171 0.000 0.991 117 T CA -0.269 61.737 62.100 -0.157 0.000 0.964 117 T CB 1.364 70.169 68.868 -0.105 0.000 0.954 117 T HN 0.425 nan 8.240 nan 0.000 0.438 118 L N 4.313 125.383 121.223 -0.255 0.000 2.325 118 L HA 0.712 5.052 4.340 0.000 0.000 0.281 118 L C -1.691 175.041 176.870 -0.230 0.000 1.004 118 L CA -0.585 54.169 54.840 -0.144 0.000 0.823 118 L CB 0.433 42.444 42.059 -0.080 0.000 1.236 118 L HN 0.512 nan 8.230 nan 0.000 0.415 119 F N 6.712 126.672 119.950 0.017 0.000 2.436 119 F HA 0.638 5.165 4.527 0.000 0.000 0.340 119 F C -1.803 173.979 175.800 -0.031 0.000 1.113 119 F CA -1.653 56.347 58.000 0.001 0.000 1.022 119 F CB 1.231 40.220 39.000 -0.018 0.000 1.128 119 F HN 0.433 nan 8.300 nan 0.000 0.466 120 P HA 0.252 nan 4.420 nan 0.000 0.276 120 P C -2.748 174.425 177.300 -0.212 0.000 1.261 120 P CA -1.595 61.454 63.100 -0.086 0.000 0.800 120 P CB 0.203 31.959 31.700 0.094 0.000 1.066 121 P HA 0.077 nan 4.420 nan 0.000 0.270 121 P C -0.005 177.108 177.300 -0.312 0.000 1.223 121 P CA 0.081 62.933 63.100 -0.414 0.000 0.785 121 P CB 0.206 31.575 31.700 -0.551 0.000 0.923 122 S N 0.144 115.654 115.700 -0.316 0.000 2.525 122 S HA 0.196 4.666 4.470 0.000 0.000 0.278 122 S C 1.406 175.591 174.600 -0.692 0.000 1.234 122 S CA -0.026 57.969 58.200 -0.341 0.000 1.058 122 S CB 0.055 63.113 63.200 -0.237 0.000 0.983 122 S HN 0.456 nan 8.310 nan 0.000 0.495 123 S N 3.614 118.868 115.700 -0.745 0.000 2.423 123 S HA -0.099 4.371 4.470 0.000 0.000 0.231 123 S C 1.312 175.506 174.600 -0.677 0.000 1.014 123 S CA 0.986 58.460 58.200 -1.211 0.000 0.965 123 S CB -0.589 62.323 63.200 -0.480 0.000 0.785 123 S HN 0.864 nan 8.310 nan 0.000 0.495 124 E N 1.290 121.273 120.200 -0.362 0.000 2.118 124 E HA -0.215 4.135 4.350 0.000 0.000 0.195 124 E C 2.104 178.610 176.600 -0.156 0.000 0.992 124 E CA 1.339 57.628 56.400 -0.186 0.000 0.804 124 E CB -0.194 29.426 29.700 -0.133 0.000 0.741 124 E HN 0.790 nan 8.360 nan 0.000 0.458 125 E N 0.093 120.159 120.200 -0.224 0.000 2.204 125 E HA -0.176 4.174 4.350 0.000 0.000 0.194 125 E C 1.517 178.166 176.600 0.081 0.000 0.989 125 E CA 0.585 56.931 56.400 -0.091 0.000 0.824 125 E CB 0.010 29.648 29.700 -0.105 0.000 0.756 125 E HN 0.155 nan 8.360 nan 0.000 0.477 126 F N 1.119 121.062 119.950 -0.012 0.000 2.192 126 F HA -0.167 4.360 4.527 0.000 0.000 0.301 126 F C 2.384 178.188 175.800 0.008 0.000 1.079 126 F CA 0.883 58.889 58.000 0.011 0.000 1.303 126 F CB -1.198 37.827 39.000 0.041 0.000 1.024 126 F HN 0.120 nan 8.300 nan 0.000 0.494 127 Q N 0.150 120.056 119.800 0.176 0.000 2.376 127 Q HA -0.075 4.265 4.340 0.000 0.000 0.211 127 Q C 1.722 177.764 176.000 0.069 0.000 0.986 127 Q CA 1.244 57.105 55.803 0.098 0.000 0.886 127 Q CB -0.457 28.309 28.738 0.046 0.000 0.927 127 Q HN 0.336 nan 8.270 nan 0.000 0.457 128 A N -0.998 121.864 122.820 0.070 0.000 2.503 128 A HA 0.262 4.582 4.320 0.000 0.000 0.263 128 A C 0.445 178.058 177.584 0.049 0.000 1.258 128 A CA 0.369 52.431 52.037 0.042 0.000 0.936 128 A CB -0.081 18.932 19.000 0.021 0.000 1.070 128 A HN 0.421 nan 8.150 nan 0.000 0.522 129 N N -0.726 118.020 118.700 0.078 0.000 2.747 129 N HA -0.159 4.581 4.740 0.000 0.000 0.249 129 N C -0.570 174.973 175.510 0.056 0.000 1.107 129 N CA 1.476 54.562 53.050 0.060 0.000 0.707 129 N CB -1.304 37.201 38.487 0.030 0.000 1.054 129 N HN 0.666 nan 8.380 nan 0.000 0.555 130 K N -0.436 120.018 120.400 0.090 0.000 2.385 130 K HA 0.850 5.170 4.320 0.000 0.000 0.248 130 K C -1.111 175.569 176.600 0.133 0.000 0.955 130 K CA -0.448 55.878 56.287 0.065 0.000 0.816 130 K CB 2.057 34.570 32.500 0.022 0.000 1.250 130 K HN 0.149 nan 8.250 nan 0.000 0.434 131 A N 1.396 124.252 122.820 0.060 0.000 2.429 131 A HA 0.508 4.828 4.320 0.000 0.000 0.289 131 A C -1.108 176.405 177.584 -0.119 0.000 1.043 131 A CA -0.618 51.441 52.037 0.038 0.000 0.722 131 A CB 1.360 20.403 19.000 0.072 0.000 1.243 131 A HN 0.508 nan 8.150 nan 0.000 0.415 132 T N 2.870 117.334 114.554 -0.150 0.000 2.807 132 T HA 0.591 4.941 4.350 0.000 0.000 0.279 132 T C -0.679 173.903 174.700 -0.197 0.000 0.993 132 T CA -0.316 61.693 62.100 -0.151 0.000 0.970 132 T CB 0.903 69.744 68.868 -0.044 0.000 0.950 132 T HN 0.371 nan 8.240 nan 0.000 0.441 133 L N 3.258 124.339 121.223 -0.237 0.000 2.309 133 L HA 0.637 4.978 4.340 0.000 0.000 0.282 133 L C -0.326 176.553 176.870 0.015 0.000 1.036 133 L CA -0.604 54.147 54.840 -0.148 0.000 0.806 133 L CB 1.644 43.594 42.059 -0.182 0.000 1.220 133 L HN 0.410 nan 8.230 nan 0.000 0.429 134 V N 1.543 121.528 119.914 0.118 0.000 2.448 134 V HA 0.389 4.510 4.120 0.000 0.000 0.295 134 V C -0.574 175.600 176.094 0.132 0.000 1.025 134 V CA -0.617 61.697 62.300 0.024 0.000 0.859 134 V CB 1.767 33.587 31.823 -0.005 0.000 0.988 134 V HN 0.868 nan 8.190 nan 0.000 0.431 135 c N 7.424 126.058 118.600 0.057 0.000 2.291 135 c HA 0.665 5.235 4.570 0.000 0.000 0.322 135 c C -0.247 173.805 174.090 -0.064 0.000 1.205 135 c CA -0.557 55.769 56.329 -0.005 0.000 1.495 135 c CB -0.843 41.589 42.510 -0.130 0.000 2.127 135 c HN 0.857 nan 8.230 nan 0.000 0.452 136 L N 7.104 128.321 121.223 -0.011 0.000 2.275 136 L HA 0.600 4.940 4.340 0.000 0.000 0.288 136 L C -0.317 176.558 176.870 0.009 0.000 1.046 136 L CA -0.262 54.589 54.840 0.018 0.000 0.805 136 L CB 1.180 43.293 42.059 0.091 0.000 1.193 136 L HN 0.526 nan 8.230 nan 0.000 0.426 137 I N 2.816 123.409 120.570 0.039 0.000 2.418 137 I HA 0.427 4.597 4.170 0.000 0.000 0.287 137 I C 0.050 176.316 176.117 0.249 0.000 1.008 137 I CA -0.016 61.307 61.300 0.038 0.000 1.104 137 I CB 1.793 39.725 38.000 -0.114 0.000 1.264 137 I HN 0.682 nan 8.210 nan 0.000 0.438 138 S N 2.601 118.450 115.700 0.248 0.000 2.732 138 S HA 0.491 4.961 4.470 0.000 0.000 0.293 138 S C -0.415 174.379 174.600 0.324 0.000 1.159 138 S CA -0.745 57.637 58.200 0.303 0.000 0.847 138 S CB 1.800 65.085 63.200 0.143 0.000 1.169 138 S HN 0.671 nan 8.310 nan 0.000 0.501 139 D N 0.507 120.997 120.400 0.150 0.000 2.686 139 D HA -0.137 4.503 4.640 0.000 0.000 0.235 139 D C -0.458 175.935 176.300 0.154 0.000 1.160 139 D CA 1.410 55.464 54.000 0.090 0.000 0.645 139 D CB -1.663 39.182 40.800 0.075 0.000 1.039 139 D HN 0.544 nan 8.370 nan 0.000 0.423 140 F N -1.275 118.692 119.950 0.028 0.000 2.556 140 F HA 0.771 5.298 4.527 0.000 0.000 0.327 140 F C -0.685 175.211 175.800 0.159 0.000 1.059 140 F CA -1.523 56.434 58.000 -0.072 0.000 0.953 140 F CB 1.472 40.220 39.000 -0.419 0.000 1.227 140 F HN -0.109 nan 8.300 nan 0.000 0.478 141 Y N 2.103 122.518 120.300 0.192 0.000 2.474 141 Y HA 0.468 5.018 4.550 0.001 0.000 0.326 141 Y C -2.938 173.204 175.900 0.403 0.000 1.160 141 Y CA -2.264 55.990 58.100 0.257 0.000 1.056 141 Y CB 2.321 40.883 38.460 0.170 0.000 1.330 141 Y HN 0.556 nan 8.280 nan 0.000 0.447 142 P HA 0.147 nan 4.420 nan 0.000 0.274 142 P C -0.052 176.974 177.300 -0.457 0.000 1.260 142 P CA -0.004 62.460 63.100 -1.059 0.000 0.793 142 P CB 0.764 32.048 31.700 -0.694 0.000 1.048 143 G N -0.431 107.823 108.800 -0.911 0.000 3.101 143 G HA2 0.456 4.416 3.960 0.000 0.000 0.272 143 G HA3 0.456 4.416 3.960 0.000 0.000 0.272 143 G C -0.204 174.513 174.900 -0.305 0.000 0.801 143 G CA -0.051 44.465 45.100 -0.972 0.000 1.978 143 G HN 0.690 nan 8.290 nan 0.000 0.591 144 A N 0.655 123.514 122.820 0.065 0.000 2.491 144 A HA 0.722 5.043 4.320 0.000 0.000 0.293 144 A C -1.377 176.283 177.584 0.125 0.000 1.047 144 A CA -0.549 51.517 52.037 0.049 0.000 0.735 144 A CB 2.022 20.987 19.000 -0.059 0.000 1.281 144 A HN 1.231 nan 8.150 nan 0.000 0.398 145 V N 1.982 121.924 119.914 0.046 0.000 3.077 145 V HA 0.844 4.964 4.120 0.000 0.000 0.299 145 V C -0.524 175.543 176.094 -0.046 0.000 1.276 145 V CA 0.265 62.539 62.300 -0.043 0.000 0.993 145 V CB 2.721 34.391 31.823 -0.255 0.000 1.076 145 V HN 1.595 nan 8.190 nan 0.000 0.434 146 T N 2.510 117.029 114.554 -0.059 0.000 2.855 146 T HA 0.843 5.193 4.350 0.000 0.000 0.281 146 T C -0.894 173.767 174.700 -0.066 0.000 1.007 146 T CA -0.705 61.371 62.100 -0.040 0.000 1.009 146 T CB 1.645 70.495 68.868 -0.030 0.000 0.983 146 T HN 0.702 nan 8.240 nan 0.000 0.455 147 V N 1.639 121.530 119.914 -0.039 0.000 2.540 147 V HA 0.824 4.945 4.120 0.000 0.000 0.302 147 V C 0.070 176.147 176.094 -0.028 0.000 1.035 147 V CA -0.847 61.406 62.300 -0.078 0.000 0.873 147 V CB 1.275 33.060 31.823 -0.063 0.000 0.992 147 V HN 1.353 nan 8.190 nan 0.000 0.428 148 A N 3.918 126.674 122.820 -0.106 0.000 2.413 148 A HA 0.945 5.265 4.320 0.000 0.000 0.307 148 A C -1.837 175.689 177.584 -0.096 0.000 1.087 148 A CA -0.564 51.469 52.037 -0.007 0.000 0.750 148 A CB 1.323 20.318 19.000 -0.009 0.000 1.296 148 A HN 0.774 nan 8.150 nan 0.000 0.423 149 W N 0.904 122.220 121.300 0.026 0.000 2.781 149 W HA 0.674 5.335 4.660 0.001 0.000 0.345 149 W C -0.225 176.316 176.519 0.037 0.000 1.085 149 W CA -0.354 57.021 57.345 0.049 0.000 1.198 149 W CB 2.061 31.570 29.460 0.083 0.000 1.423 149 W HN 0.416 nan 8.180 nan 0.000 0.532 150 K N 1.529 122.100 120.400 0.285 0.000 2.435 150 K HA 0.843 5.163 4.320 0.000 0.000 0.251 150 K C -1.230 175.370 176.600 0.000 0.000 0.954 150 K CA -1.138 55.214 56.287 0.108 0.000 0.820 150 K CB 2.009 34.529 32.500 0.034 0.000 1.292 150 K HN 0.479 nan 8.250 nan 0.000 0.436 151 A N 1.572 124.262 122.820 -0.217 0.000 2.332 151 A HA 0.535 4.855 4.320 0.000 0.000 0.300 151 A C -0.310 177.029 177.584 -0.408 0.000 1.153 151 A CA -0.284 51.333 52.037 -0.699 0.000 0.764 151 A CB 0.387 18.826 19.000 -0.935 0.000 1.174 151 A HN 0.790 nan 8.150 nan 0.000 0.467 152 D N 1.274 121.471 120.400 -0.338 0.000 2.673 152 D HA -0.255 4.386 4.640 0.000 0.000 0.186 152 D C 1.162 177.417 176.300 -0.075 0.000 1.079 152 D CA 3.616 57.541 54.000 -0.124 0.000 1.050 152 D CB -0.966 39.825 40.800 -0.015 0.000 1.118 152 D HN 1.705 nan 8.370 nan 0.000 0.426 153 G N -1.947 106.804 108.800 -0.082 0.000 3.511 153 G HA2 0.027 3.987 3.960 0.000 0.000 0.218 153 G HA3 0.027 3.987 3.960 0.000 0.000 0.218 153 G C 0.080 174.963 174.900 -0.029 0.000 1.001 153 G CA 0.596 45.671 45.100 -0.042 0.000 0.877 153 G HN 0.950 nan 8.290 nan 0.000 0.450 154 S N 1.371 117.053 115.700 -0.031 0.000 2.616 154 S HA 0.722 5.192 4.470 0.000 0.000 0.277 154 S C -2.660 171.941 174.600 0.001 0.000 1.234 154 S CA -1.278 56.916 58.200 -0.009 0.000 1.028 154 S CB 2.014 65.214 63.200 0.001 0.000 0.988 154 S HN 0.090 nan 8.310 nan 0.000 0.522 155 P HA 0.092 nan 4.420 nan 0.000 0.265 155 P C -1.029 176.307 177.300 0.060 0.000 1.187 155 P CA -0.157 62.971 63.100 0.048 0.000 0.766 155 P CB 0.319 32.045 31.700 0.042 0.000 0.820 156 V N 5.058 125.034 119.914 0.104 0.000 2.333 156 V HA 0.128 4.248 4.120 0.000 0.000 0.274 156 V C 1.205 177.355 176.094 0.094 0.000 1.028 156 V CA 0.024 62.389 62.300 0.108 0.000 0.851 156 V CB 0.937 32.862 31.823 0.171 0.000 1.000 156 V HN 0.532 nan 8.190 nan 0.000 0.456 157 K N 3.207 123.647 120.400 0.067 0.000 2.418 157 K HA 0.429 4.749 4.320 0.000 0.000 0.195 157 K C 0.577 177.202 176.600 0.042 0.000 1.035 157 K CA 0.639 56.959 56.287 0.054 0.000 1.003 157 K CB 0.539 33.065 32.500 0.044 0.000 0.793 157 K HN 0.720 nan 8.250 nan 0.000 0.494 158 A N -0.597 122.242 122.820 0.032 0.000 2.569 158 A HA 0.620 4.940 4.320 0.000 0.000 0.290 158 A C 0.351 177.919 177.584 -0.028 0.000 1.136 158 A CA -0.129 51.914 52.037 0.010 0.000 0.710 158 A CB 1.005 20.014 19.000 0.014 0.000 1.303 158 A HN 0.172 nan 8.150 nan 0.000 0.413 159 G N -1.309 107.468 108.800 -0.038 0.000 2.168 159 G HA2 -0.062 3.898 3.960 0.000 0.000 0.257 159 G HA3 -0.062 3.898 3.960 0.000 0.000 0.257 159 G C 0.038 174.862 174.900 -0.127 0.000 0.997 159 G CA 0.389 45.441 45.100 -0.079 0.000 0.708 159 G HN 1.536 nan 8.290 nan 0.000 0.520 160 V N 0.159 120.026 119.914 -0.078 0.000 2.350 160 V HA 0.635 4.755 4.120 0.000 0.000 0.276 160 V C 0.024 176.143 176.094 0.043 0.000 1.028 160 V CA -0.549 61.715 62.300 -0.059 0.000 0.860 160 V CB 1.670 33.513 31.823 0.032 0.000 0.990 160 V HN 0.337 nan 8.190 nan 0.000 0.453 161 E N 2.716 122.969 120.200 0.087 0.000 2.191 161 E HA 0.632 4.982 4.350 0.000 0.000 0.263 161 E C -0.808 175.923 176.600 0.218 0.000 0.881 161 E CA -0.163 56.314 56.400 0.129 0.000 0.757 161 E CB 1.838 31.596 29.700 0.097 0.000 1.147 161 E HN 0.699 nan 8.360 nan 0.000 0.414 162 T N 2.598 117.262 114.554 0.184 0.000 2.861 162 T HA 0.440 4.790 4.350 0.000 0.000 0.287 162 T C -0.338 174.455 174.700 0.155 0.000 1.003 162 T CA -0.867 61.347 62.100 0.190 0.000 0.977 162 T CB 1.302 70.270 68.868 0.166 0.000 0.996 162 T HN 0.554 nan 8.240 nan 0.000 0.448 163 T N 0.889 115.543 114.554 0.167 0.000 2.849 163 T HA 0.492 4.843 4.350 0.000 0.000 0.284 163 T C 0.066 174.843 174.700 0.129 0.000 1.004 163 T CA -0.793 61.393 62.100 0.144 0.000 1.021 163 T CB 0.533 69.499 68.868 0.162 0.000 1.013 163 T HN 0.386 nan 8.240 nan 0.000 0.527 164 K N 2.083 122.554 120.400 0.117 0.000 2.154 164 K HA 0.355 4.676 4.320 0.000 0.000 0.264 164 K C -2.061 174.632 176.600 0.154 0.000 1.008 164 K CA -1.940 54.415 56.287 0.114 0.000 0.937 164 K CB 0.556 33.111 32.500 0.091 0.000 1.002 164 K HN 0.581 nan 8.250 nan 0.000 0.469 165 P HA -0.030 nan 4.420 nan 0.000 0.269 165 P C -0.989 176.483 177.300 0.286 0.000 1.215 165 P CA -0.140 63.118 63.100 0.263 0.000 0.780 165 P CB 0.850 32.680 31.700 0.216 0.000 0.898 166 S N 0.613 116.513 115.700 0.334 0.000 2.540 166 S HA 0.368 4.839 4.470 0.000 0.000 0.275 166 S C -0.441 174.141 174.600 -0.031 0.000 1.123 166 S CA -1.106 57.228 58.200 0.224 0.000 0.907 166 S CB 1.469 64.735 63.200 0.109 0.000 1.081 166 S HN 0.219 nan 8.310 nan 0.000 0.476 167 K N 2.347 122.567 120.400 -0.299 0.000 2.447 167 K HA 0.118 4.438 4.320 0.000 0.000 0.281 167 K C 0.240 176.630 176.600 -0.349 0.000 1.031 167 K CA 0.341 56.229 56.287 -0.665 0.000 1.019 167 K CB 0.330 32.571 32.500 -0.432 0.000 0.918 167 K HN 0.701 nan 8.250 nan 0.000 0.476 168 Q N 0.296 119.880 119.800 -0.361 0.000 2.212 168 Q HA 0.090 4.430 4.340 0.000 0.000 0.238 168 Q C 1.282 177.192 176.000 -0.150 0.000 0.955 168 Q CA -0.358 55.332 55.803 -0.187 0.000 0.906 168 Q CB 1.059 29.708 28.738 -0.148 0.000 1.215 168 Q HN 0.699 nan 8.270 nan 0.000 0.478 169 S N 0.383 116.028 115.700 -0.090 0.000 2.465 169 S HA -0.144 4.326 4.470 0.000 0.000 0.241 169 S C 0.658 175.220 174.600 -0.063 0.000 1.000 169 S CA 0.973 59.134 58.200 -0.065 0.000 0.964 169 S CB -0.464 62.712 63.200 -0.040 0.000 0.763 169 S HN 0.704 nan 8.310 nan 0.000 0.512 173 K N -0.055 120.257 120.400 -0.147 0.000 2.419 173 K HA 0.497 4.817 4.320 0.000 0.000 0.246 173 K C -0.813 175.593 176.600 -0.324 0.000 1.037 173 K CA -0.314 55.933 56.287 -0.067 0.000 0.982 173 K CB 0.882 33.364 32.500 -0.031 0.000 1.283 173 K HN -0.137 nan 8.250 nan 0.000 0.500 174 Y N -0.735 119.291 120.300 -0.457 0.000 2.587 174 Y HA 0.591 5.142 4.550 0.000 0.000 0.337 174 Y C -0.325 175.123 175.900 -0.753 0.000 1.065 174 Y CA -0.818 56.870 58.100 -0.688 0.000 1.126 174 Y CB 2.203 40.077 38.460 -0.976 0.000 1.279 174 Y HN 0.587 nan 8.280 nan 0.000 0.489 175 A N 0.804 123.550 122.820 -0.123 0.000 2.498 175 A HA 0.993 5.313 4.320 0.000 0.000 0.298 175 A C -1.472 176.314 177.584 0.337 0.000 1.075 175 A CA -0.154 52.004 52.037 0.200 0.000 0.714 175 A CB 1.455 20.518 19.000 0.106 0.000 1.299 175 A HN 1.110 nan 8.150 nan 0.000 0.407 176 A N 0.192 123.238 122.820 0.376 0.000 2.586 176 A HA 0.942 5.262 4.320 0.000 0.000 0.290 176 A C -0.523 177.155 177.584 0.157 0.000 1.086 176 A CA 0.144 52.341 52.037 0.265 0.000 0.665 176 A CB 0.986 20.167 19.000 0.302 0.000 1.279 176 A HN 2.425 nan 8.150 nan 0.000 0.423 177 S N -0.534 115.238 115.700 0.121 0.000 2.550 177 S HA 0.842 5.312 4.470 0.000 0.000 0.270 177 S C -0.745 173.887 174.600 0.053 0.000 1.145 177 S CA -0.250 57.972 58.200 0.036 0.000 0.852 177 S CB 1.493 64.693 63.200 -0.001 0.000 1.119 177 S HN 1.888 nan 8.310 nan 0.000 0.465 178 S N 0.413 116.101 115.700 -0.019 0.000 2.536 178 S HA 0.763 5.233 4.470 0.000 0.000 0.287 178 S C -2.039 172.594 174.600 0.056 0.000 1.101 178 S CA -0.516 57.784 58.200 0.166 0.000 0.950 178 S CB 0.677 64.078 63.200 0.336 0.000 1.056 178 S HN 0.607 nan 8.310 nan 0.000 0.481 179 Y N 2.609 123.023 120.300 0.190 0.000 2.393 179 Y HA 0.664 5.214 4.550 0.000 0.000 0.341 179 Y C -0.456 175.297 175.900 -0.244 0.000 0.988 179 Y CA -0.908 57.205 58.100 0.020 0.000 1.078 179 Y CB 1.771 40.222 38.460 -0.015 0.000 1.203 179 Y HN 0.540 nan 8.280 nan 0.000 0.453 180 L N 2.947 123.916 121.223 -0.422 0.000 2.342 180 L HA 0.598 4.939 4.340 0.000 0.000 0.276 180 L C -0.808 175.827 176.870 -0.392 0.000 0.997 180 L CA -0.252 54.171 54.840 -0.695 0.000 0.838 180 L CB 1.108 42.274 42.059 -1.488 0.000 1.224 180 L HN 0.515 nan 8.230 nan 0.000 0.416 181 S N 5.825 121.382 115.700 -0.238 0.000 2.480 181 S HA 0.855 5.326 4.470 0.000 0.000 0.286 181 S C -0.491 174.024 174.600 -0.142 0.000 1.180 181 S CA -0.526 57.579 58.200 -0.158 0.000 1.075 181 S CB 1.099 64.242 63.200 -0.096 0.000 0.996 181 S HN 0.563 nan 8.310 nan 0.000 0.487 182 L N 0.130 121.281 121.223 -0.120 0.000 2.485 182 L HA 0.838 5.178 4.340 0.000 0.000 0.245 182 L C 0.016 176.876 176.870 -0.017 0.000 1.137 182 L CA -1.044 53.760 54.840 -0.062 0.000 0.954 182 L CB 0.405 42.419 42.059 -0.075 0.000 1.560 182 L HN 0.540 nan 8.230 nan 0.000 0.403 183 T N -4.259 110.308 114.554 0.021 0.000 2.934 183 T HA 0.610 4.960 4.350 0.000 0.000 0.283 183 T C -2.183 172.526 174.700 0.015 0.000 1.005 183 T CA -1.795 60.315 62.100 0.017 0.000 1.041 183 T CB 1.541 70.418 68.868 0.015 0.000 1.042 183 T HN 0.532 nan 8.240 nan 0.000 0.505 184 P HA -0.075 nan 4.420 nan 0.000 0.218 184 P C 1.398 178.613 177.300 -0.141 0.000 1.148 184 P CA 0.933 63.873 63.100 -0.268 0.000 0.822 184 P CB 0.166 31.594 31.700 -0.454 0.000 0.784 185 E N -0.118 120.039 120.200 -0.071 0.000 2.047 185 E HA -0.230 4.120 4.350 0.000 0.000 0.191 185 E C 2.020 178.627 176.600 0.013 0.000 0.987 185 E CA 1.122 57.494 56.400 -0.046 0.000 0.799 185 E CB -0.358 29.321 29.700 -0.035 0.000 0.752 185 E HN 0.210 nan 8.360 nan 0.000 0.449 186 Q N 0.096 119.948 119.800 0.086 0.000 2.061 186 Q HA -0.213 4.128 4.340 0.000 0.000 0.204 186 Q C 2.011 178.236 176.000 0.375 0.000 0.984 186 Q CA 1.856 57.787 55.803 0.214 0.000 0.846 186 Q CB -0.553 28.340 28.738 0.258 0.000 0.902 186 Q HN 0.573 nan 8.270 nan 0.000 0.421 187 W N 1.848 123.206 121.300 0.096 0.000 2.335 187 W HA -0.242 4.418 4.660 -0.000 0.000 0.311 187 W C 1.208 177.820 176.519 0.155 0.000 1.213 187 W CA 1.387 58.792 57.345 0.099 0.000 1.274 187 W CB 0.012 29.442 29.460 -0.050 0.000 1.148 187 W HN 0.055 nan 8.180 nan 0.000 0.498 188 K N 0.455 120.725 120.400 -0.217 0.000 2.288 188 K HA -0.112 4.209 4.320 0.000 0.000 0.201 188 K C 2.318 178.786 176.600 -0.219 0.000 1.048 188 K CA 1.503 57.586 56.287 -0.340 0.000 0.956 188 K CB -0.166 32.210 32.500 -0.207 0.000 0.746 188 K HN 0.124 nan 8.250 nan 0.000 0.461 189 S N 0.070 115.689 115.700 -0.136 0.000 2.371 189 S HA -0.089 4.381 4.470 0.000 0.000 0.224 189 S C 0.770 175.235 174.600 -0.226 0.000 1.029 189 S CA 0.327 58.414 58.200 -0.188 0.000 0.978 189 S CB -0.453 62.603 63.200 -0.240 0.000 0.833 189 S HN 0.257 nan 8.310 nan 0.000 0.466 190 H N 0.734 119.765 119.070 -0.065 0.000 2.671 190 H HA 0.421 4.977 4.556 0.000 0.000 0.372 190 H C 1.537 176.773 175.328 -0.154 0.000 1.227 190 H CA -0.185 55.798 56.048 -0.108 0.000 1.426 190 H CB 0.574 30.241 29.762 -0.158 0.000 1.480 190 H HN 0.128 nan 8.280 nan 0.000 0.611 191 R N 0.357 120.860 120.500 0.006 0.000 2.161 191 R HA 0.068 4.409 4.340 0.000 0.000 0.213 191 R C -0.157 176.119 176.300 -0.039 0.000 1.055 191 R CA 0.913 56.988 56.100 -0.041 0.000 0.996 191 R CB 0.301 30.583 30.300 -0.030 0.000 0.901 191 R HN 0.678 nan 8.270 nan 0.000 0.456 192 S N -1.872 113.805 115.700 -0.037 0.000 2.622 192 S HA 0.332 4.803 4.470 0.000 0.000 0.275 192 S C -1.673 172.906 174.600 -0.034 0.000 1.112 192 S CA -1.073 57.148 58.200 0.035 0.000 0.837 192 S CB 0.805 64.028 63.200 0.038 0.000 1.082 192 S HN 0.079 nan 8.310 nan 0.000 0.456 193 Y N 0.271 120.690 120.300 0.198 0.000 2.499 193 Y HA 0.776 5.326 4.550 0.000 0.000 0.347 193 Y C 0.110 176.152 175.900 0.237 0.000 0.987 193 Y CA -0.318 57.932 58.100 0.250 0.000 1.044 193 Y CB 2.857 41.564 38.460 0.412 0.000 1.245 193 Y HN 0.906 nan 8.280 nan 0.000 0.461 194 S N 1.131 117.042 115.700 0.351 0.000 2.541 194 S HA 0.402 4.872 4.470 0.000 0.000 0.280 194 S C -1.584 172.997 174.600 -0.032 0.000 1.112 194 S CA -0.679 57.609 58.200 0.147 0.000 0.925 194 S CB 1.635 64.860 63.200 0.042 0.000 1.067 194 S HN 0.739 nan 8.310 nan 0.000 0.479 195 c N 3.616 122.005 118.600 -0.351 0.000 2.273 195 c HA 0.564 5.134 4.570 0.000 0.000 0.328 195 c C -0.591 173.213 174.090 -0.477 0.000 1.275 195 c CA -0.264 55.546 56.329 -0.864 0.000 1.704 195 c CB -0.524 41.363 42.510 -1.039 0.000 2.326 195 c HN 0.856 nan 8.230 nan 0.000 0.517 196 Q N 4.775 124.317 119.800 -0.431 0.000 2.341 196 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 196 Q C -1.023 174.828 176.000 -0.249 0.000 1.013 196 Q CA -0.500 55.151 55.803 -0.254 0.000 0.798 196 Q CB 2.146 30.789 28.738 -0.158 0.000 1.253 196 Q HN 0.626 nan 8.270 nan 0.000 0.457 197 V N 2.544 122.327 119.914 -0.217 0.000 2.370 197 V HA 0.350 4.470 4.120 0.000 0.000 0.283 197 V C -0.057 175.951 176.094 -0.142 0.000 1.023 197 V CA -0.399 61.779 62.300 -0.204 0.000 0.857 197 V CB 1.641 33.320 31.823 -0.239 0.000 0.985 197 V HN 0.726 nan 8.190 nan 0.000 0.443 198 T N 4.907 119.392 114.554 -0.115 0.000 2.770 198 T HA 0.408 4.758 4.350 0.000 0.000 0.283 198 T C -0.646 174.035 174.700 -0.032 0.000 0.988 198 T CA -0.232 61.827 62.100 -0.068 0.000 0.957 198 T CB 0.191 69.022 68.868 -0.061 0.000 0.930 198 T HN 0.750 nan 8.240 nan 0.000 0.443 199 H N 3.259 122.253 119.070 -0.127 0.000 2.744 199 H HA 0.165 4.721 4.556 0.000 0.000 0.339 199 H C -0.504 174.790 175.328 -0.058 0.000 1.004 199 H CA -0.429 55.551 56.048 -0.113 0.000 1.257 199 H CB 0.888 30.561 29.762 -0.148 0.000 1.552 199 H HN 0.613 nan 8.280 nan 0.000 0.522 200 E N 3.672 123.593 120.200 -0.465 0.000 2.210 200 E HA -0.205 4.145 4.350 0.000 0.000 0.201 200 E C 0.993 177.505 176.600 -0.147 0.000 1.339 200 E CA 1.143 57.335 56.400 -0.347 0.000 0.699 200 E CB -1.707 27.719 29.700 -0.458 0.000 1.126 200 E HN 1.145 nan 8.360 nan 0.000 0.355 201 G N -0.852 107.885 108.800 -0.104 0.000 2.189 201 G HA2 -0.368 3.592 3.960 0.000 0.000 0.267 201 G HA3 -0.368 3.592 3.960 0.000 0.000 0.267 201 G C 0.356 175.233 174.900 -0.039 0.000 0.975 201 G CA 0.761 45.825 45.100 -0.060 0.000 0.644 201 G HN 0.495 nan 8.290 nan 0.000 0.537 202 S N -0.448 115.234 115.700 -0.029 0.000 2.568 202 S HA 0.807 5.277 4.470 0.000 0.000 0.302 202 S C -0.159 174.431 174.600 -0.016 0.000 1.082 202 S CA -0.106 58.087 58.200 -0.012 0.000 1.009 202 S CB 2.243 65.449 63.200 0.010 0.000 1.069 202 S HN 0.422 nan 8.310 nan 0.000 0.500 203 T N 1.593 116.131 114.554 -0.027 0.000 2.876 203 T HA 0.595 4.946 4.350 0.000 0.000 0.289 203 T C -1.004 173.664 174.700 -0.054 0.000 1.014 203 T CA -0.488 61.584 62.100 -0.047 0.000 0.986 203 T CB 1.421 70.258 68.868 -0.053 0.000 1.021 203 T HN 0.332 nan 8.240 nan 0.000 0.458 204 V N 2.682 122.549 119.914 -0.078 0.000 2.487 204 V HA 0.560 4.680 4.120 0.000 0.000 0.298 204 V C -0.165 175.862 176.094 -0.112 0.000 1.028 204 V CA -0.745 61.504 62.300 -0.084 0.000 0.860 204 V CB 1.702 33.470 31.823 -0.091 0.000 0.991 204 V HN 0.898 nan 8.190 nan 0.000 0.427 205 E N 4.258 124.400 120.200 -0.097 0.000 2.234 205 E HA 0.532 4.882 4.350 0.000 0.000 0.266 205 E C -1.337 175.204 176.600 -0.098 0.000 0.877 205 E CA -0.899 55.433 56.400 -0.113 0.000 0.758 205 E CB 1.633 31.280 29.700 -0.087 0.000 1.170 205 E HN 0.417 nan 8.360 nan 0.000 0.415 206 K N 2.230 122.557 120.400 -0.121 0.000 2.259 206 K HA 0.500 4.820 4.320 0.000 0.000 0.252 206 K C -0.984 175.589 176.600 -0.045 0.000 0.936 206 K CA -0.737 55.498 56.287 -0.087 0.000 0.810 206 K CB 2.142 34.573 32.500 -0.114 0.000 1.143 206 K HN 0.525 nan 8.250 nan 0.000 0.427 207 T N 0.788 115.346 114.554 0.006 0.000 2.876 207 T HA 0.551 4.901 4.350 0.000 0.000 0.289 207 T C -0.627 174.145 174.700 0.121 0.000 1.014 207 T CA -0.773 61.371 62.100 0.074 0.000 0.986 207 T CB 1.581 70.481 68.868 0.053 0.000 1.021 207 T HN 0.376 nan 8.240 nan 0.000 0.458 208 V N -0.426 119.627 119.914 0.232 0.000 2.876 208 V HA 1.054 5.174 4.120 0.000 0.000 0.312 208 V C -0.629 175.699 176.094 0.389 0.000 1.085 208 V CA -1.249 61.233 62.300 0.303 0.000 0.945 208 V CB 1.427 33.470 31.823 0.366 0.000 1.017 208 V HN 1.139 nan 8.190 nan 0.000 0.428 209 A N 3.576 126.581 122.820 0.308 0.000 2.401 209 A HA 0.960 5.281 4.320 0.000 0.000 0.310 209 A C -2.248 175.376 177.584 0.066 0.000 1.075 209 A CA -1.944 50.171 52.037 0.130 0.000 0.746 209 A CB 1.843 20.876 19.000 0.054 0.000 1.277 209 A HN 0.629 nan 8.150 nan 0.000 0.425 210 P HA -0.117 nan 4.420 nan 0.000 0.215 210 P C 1.426 178.719 177.300 -0.011 0.000 1.157 210 P CA 2.232 65.105 63.100 -0.378 0.000 0.868 210 P CB 0.166 31.416 31.700 -0.750 0.000 0.788 211 T N -0.600 113.929 114.554 -0.042 0.000 2.857 211 T HA -0.155 4.195 4.350 0.000 0.000 0.266 211 T C 1.655 176.391 174.700 0.060 0.000 1.048 211 T CA 1.016 63.124 62.100 0.014 0.000 1.139 211 T CB -0.751 68.112 68.868 -0.009 0.000 0.874 211 T HN 0.335 nan 8.240 nan 0.000 0.455 212 E N 0.541 120.786 120.200 0.074 0.000 2.301 212 E HA -0.216 4.134 4.350 0.000 0.000 0.202 212 E C 0.946 177.615 176.600 0.115 0.000 1.017 212 E CA 0.748 57.204 56.400 0.094 0.000 0.831 212 E CB -0.343 29.428 29.700 0.118 0.000 0.742 212 E HN 0.520 nan 8.360 nan 0.000 0.491 213 C N 0.000 119.390 119.300 0.151 0.000 2.653 213 C HA 0.000 4.460 4.460 0.000 0.000 0.325 213 C CA 0.000 59.108 59.018 0.150 0.000 1.963 213 C CB 0.000 27.801 27.740 0.101 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568