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 3hit_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIIYELNLQG TTKAQYSTFL KQLRDDIKDP NLHYGGTNLP VIKRPVGPPK DATA SEQUENCE FLRVNLKAST GTVSLAVQRS NLYVAAYLAK NNNKQFRAYY FKGFQITTNQ DATA SEQUENCE LNNLFPEATG VSNQQELGYG ESYPQIQNAA GVTRQQAGLG IKKLAESMTK DATA SEQUENCE VNGVARVEKD EALFLLIVVQ MVGEAARFKY IENLVLNNFD TAKEVEPVPD DATA SEQUENCE RVIILENNWG LLSRAAKTAN NGVFQTPLVL TSYAVPGVEW RVTTVAEVEI DATA SEQUENCE GIFLNVD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.067 176.094 -0.045 0.000 1.182 1 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 1 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 2 I N 4.779 125.324 120.570 -0.042 0.000 2.385 2 I HA 0.581 4.751 4.170 0.000 0.000 0.294 2 I C -0.092 175.908 176.117 -0.195 0.000 0.988 2 I CA -0.495 60.725 61.300 -0.134 0.000 1.265 2 I CB 1.467 39.401 38.000 -0.110 0.000 1.388 2 I HN 0.501 nan 8.210 nan 0.000 0.480 3 I N 6.347 126.703 120.570 -0.356 0.000 2.474 3 I HA 0.393 4.564 4.170 0.000 0.000 0.294 3 I C -1.023 174.806 176.117 -0.480 0.000 1.005 3 I CA -0.590 60.569 61.300 -0.235 0.000 1.113 3 I CB 1.756 39.700 38.000 -0.093 0.000 1.289 3 I HN 0.335 nan 8.210 nan 0.000 0.436 4 Y N 3.258 123.652 120.300 0.157 0.000 2.536 4 Y HA 0.591 5.142 4.550 0.001 0.000 0.347 4 Y C -0.367 175.736 175.900 0.337 0.000 1.000 4 Y CA -0.894 57.337 58.100 0.220 0.000 1.051 4 Y CB 1.931 40.492 38.460 0.169 0.000 1.259 4 Y HN 0.428 nan 8.280 nan 0.000 0.468 5 E N 2.079 122.591 120.200 0.520 0.000 2.314 5 E HA 0.572 4.923 4.350 0.000 0.000 0.272 5 E C -1.959 174.737 176.600 0.159 0.000 0.884 5 E CA -1.121 55.452 56.400 0.287 0.000 0.753 5 E CB 3.281 33.085 29.700 0.173 0.000 1.213 5 E HN 0.344 nan 8.360 nan 0.000 0.432 6 L N 2.453 123.593 121.223 -0.139 0.000 2.409 6 L HA 0.414 4.754 4.340 0.000 0.000 0.272 6 L C -1.214 175.595 176.870 -0.103 0.000 0.980 6 L CA -0.533 54.142 54.840 -0.275 0.000 0.826 6 L CB 1.641 43.226 42.059 -0.790 0.000 1.268 6 L HN 0.427 nan 8.230 nan 0.000 0.407 7 N N 4.642 123.327 118.700 -0.024 0.000 2.434 7 N HA 0.269 5.009 4.740 0.000 0.000 0.272 7 N C 0.509 176.012 175.510 -0.011 0.000 1.040 7 N CA -0.164 52.885 53.050 -0.001 0.000 0.956 7 N CB 1.252 39.755 38.487 0.027 0.000 1.108 7 N HN 0.798 nan 8.380 nan 0.000 0.481 8 L N 1.678 122.889 121.223 -0.020 0.000 2.558 8 L HA 0.102 4.442 4.340 0.000 0.000 0.225 8 L C 0.631 177.486 176.870 -0.025 0.000 1.128 8 L CA 0.425 55.245 54.840 -0.032 0.000 0.868 8 L CB -0.044 41.994 42.059 -0.036 0.000 1.006 8 L HN 0.396 nan 8.230 nan 0.000 0.454 9 Q N 0.293 120.089 119.800 -0.007 0.000 2.256 9 Q HA 0.330 4.670 4.340 0.000 0.000 0.254 9 Q C 0.826 176.836 176.000 0.017 0.000 0.916 9 Q CA 0.144 55.947 55.803 -0.002 0.000 0.932 9 Q CB 1.457 30.196 28.738 0.001 0.000 1.207 9 Q HN 0.300 nan 8.270 nan 0.000 0.426 10 G N 2.783 111.595 108.800 0.020 0.000 2.341 10 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 10 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 10 G C 0.043 174.992 174.900 0.082 0.000 1.021 10 G CA 0.389 45.516 45.100 0.045 0.000 0.905 10 G HN 0.576 nan 8.290 nan 0.000 0.508 11 T N 1.331 115.943 114.554 0.096 0.000 2.853 11 T HA 0.467 4.817 4.350 0.000 0.000 0.298 11 T C 1.054 175.950 174.700 0.326 0.000 0.978 11 T CA 0.607 62.812 62.100 0.174 0.000 1.152 11 T CB 1.159 70.116 68.868 0.149 0.000 0.914 11 T HN 0.878 nan 8.240 nan 0.000 0.539 12 T N 0.553 115.241 114.554 0.223 0.000 2.944 12 T HA 0.422 4.772 4.350 0.000 0.000 0.284 12 T C 1.292 175.900 174.700 -0.153 0.000 1.010 12 T CA -1.181 60.969 62.100 0.083 0.000 1.025 12 T CB 1.452 70.330 68.868 0.017 0.000 1.079 12 T HN 0.455 nan 8.240 nan 0.000 0.516 13 K N 0.506 120.537 120.400 -0.615 0.000 2.044 13 K HA -0.147 4.173 4.320 0.000 0.000 0.210 13 K C 2.540 179.051 176.600 -0.147 0.000 1.049 13 K CA 1.582 57.504 56.287 -0.607 0.000 0.927 13 K CB -0.663 31.497 32.500 -0.567 0.000 0.713 13 K HN 0.715 nan 8.250 nan 0.000 0.443 14 A N 1.315 124.081 122.820 -0.090 0.000 1.898 14 A HA -0.207 4.113 4.320 0.000 0.000 0.216 14 A C 2.064 179.677 177.584 0.048 0.000 1.181 14 A CA 1.272 53.299 52.037 -0.017 0.000 0.620 14 A CB -0.413 18.577 19.000 -0.017 0.000 0.819 14 A HN 0.304 nan 8.150 nan 0.000 0.442 15 Q N -1.923 117.927 119.800 0.084 0.000 2.096 15 Q HA -0.215 4.126 4.340 0.000 0.000 0.204 15 Q C 2.021 178.165 176.000 0.240 0.000 0.982 15 Q CA 1.880 57.770 55.803 0.145 0.000 0.850 15 Q CB -0.371 28.450 28.738 0.139 0.000 0.901 15 Q HN 0.809 nan 8.270 nan 0.000 0.422 16 Y N 0.864 121.235 120.300 0.118 0.000 2.163 16 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 16 Y C 2.348 178.362 175.900 0.190 0.000 1.136 16 Y CA 1.479 59.690 58.100 0.185 0.000 1.147 16 Y CB -0.381 38.204 38.460 0.210 0.000 0.987 16 Y HN -0.037 nan 8.280 nan 0.000 0.509 17 S N -0.680 115.027 115.700 0.012 0.000 2.382 17 S HA -0.184 4.287 4.470 0.000 0.000 0.228 17 S C 1.948 176.512 174.600 -0.061 0.000 1.027 17 S CA 1.703 59.840 58.200 -0.104 0.000 0.991 17 S CB -0.583 62.582 63.200 -0.059 0.000 0.823 17 S HN 0.574 nan 8.310 nan 0.000 0.469 18 T N 1.865 116.433 114.554 0.024 0.000 2.708 18 T HA -0.064 4.286 4.350 0.000 0.000 0.266 18 T C 1.426 176.152 174.700 0.043 0.000 1.037 18 T CA 1.232 63.353 62.100 0.034 0.000 1.146 18 T CB -0.467 68.447 68.868 0.076 0.000 0.865 18 T HN 0.443 nan 8.240 nan 0.000 0.435 19 F N 1.980 121.918 119.950 -0.020 0.000 2.065 19 F HA -0.133 4.394 4.527 0.000 0.000 0.298 19 F C 1.901 177.634 175.800 -0.113 0.000 1.112 19 F CA 1.337 59.329 58.000 -0.012 0.000 1.212 19 F CB -0.635 38.410 39.000 0.074 0.000 0.975 19 F HN 0.061 nan 8.300 nan 0.000 0.476 20 L N 0.198 121.208 121.223 -0.356 0.000 2.056 20 L HA -0.221 4.120 4.340 0.000 0.000 0.207 20 L C 2.624 179.255 176.870 -0.399 0.000 1.078 20 L CA 1.865 56.416 54.840 -0.481 0.000 0.749 20 L CB -0.829 41.009 42.059 -0.369 0.000 0.901 20 L HN 0.146 nan 8.230 nan 0.000 0.433 21 K N 0.111 120.348 120.400 -0.272 0.000 2.097 21 K HA -0.233 4.087 4.320 0.000 0.000 0.206 21 K C 2.135 178.576 176.600 -0.264 0.000 1.049 21 K CA 1.394 57.553 56.287 -0.212 0.000 0.933 21 K CB 0.006 32.428 32.500 -0.130 0.000 0.717 21 K HN 0.329 nan 8.250 nan 0.000 0.442 22 Q N 0.388 119.991 119.800 -0.327 0.000 2.112 22 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 22 Q C 2.155 177.700 176.000 -0.757 0.000 0.987 22 Q CA 1.768 57.288 55.803 -0.472 0.000 0.858 22 Q CB -0.098 28.381 28.738 -0.432 0.000 0.905 22 Q HN 0.369 nan 8.270 nan 0.000 0.420 23 L N -0.156 120.618 121.223 -0.749 0.000 2.056 23 L HA -0.170 4.170 4.340 0.000 0.000 0.207 23 L C 2.454 179.106 176.870 -0.362 0.000 1.078 23 L CA 1.184 55.649 54.840 -0.625 0.000 0.749 23 L CB -0.437 41.287 42.059 -0.559 0.000 0.901 23 L HN 0.184 nan 8.230 nan 0.000 0.433 24 R N 0.125 120.449 120.500 -0.294 0.000 2.073 24 R HA -0.149 4.191 4.340 0.000 0.000 0.234 24 R C 1.894 178.107 176.300 -0.144 0.000 1.134 24 R CA 1.554 57.546 56.100 -0.180 0.000 0.952 24 R CB -0.461 29.746 30.300 -0.155 0.000 0.850 24 R HN 0.313 nan 8.270 nan 0.000 0.433 25 D N 0.550 120.851 120.400 -0.164 0.000 2.178 25 D HA -0.170 4.470 4.640 0.000 0.000 0.201 25 D C 1.496 177.749 176.300 -0.079 0.000 0.980 25 D CA 1.040 54.976 54.000 -0.106 0.000 0.842 25 D CB -0.362 40.382 40.800 -0.094 0.000 0.948 25 D HN 0.251 nan 8.370 nan 0.000 0.472 26 D N 0.500 120.829 120.400 -0.119 0.000 2.117 26 D HA -0.105 4.535 4.640 0.000 0.000 0.198 26 D C 2.086 178.383 176.300 -0.005 0.000 0.982 26 D CA 0.826 54.812 54.000 -0.023 0.000 0.828 26 D CB 0.308 41.100 40.800 -0.014 0.000 0.967 26 D HN 0.359 nan 8.370 nan 0.000 0.464 27 I N -1.116 119.434 120.570 -0.033 0.000 3.645 27 I HA 0.117 4.288 4.170 0.000 0.000 0.300 27 I C 0.750 176.856 176.117 -0.018 0.000 1.260 27 I CA -0.491 60.803 61.300 -0.010 0.000 1.365 27 I CB -0.084 37.918 38.000 0.004 0.000 1.077 27 I HN -0.215 nan 8.210 nan 0.000 0.439 28 K N 2.712 123.090 120.400 -0.035 0.000 2.355 28 K HA 0.029 4.349 4.320 0.000 0.000 0.270 28 K C -0.155 176.411 176.600 -0.057 0.000 1.003 28 K CA -0.334 55.925 56.287 -0.047 0.000 0.957 28 K CB 0.847 33.314 32.500 -0.055 0.000 0.939 28 K HN 0.118 nan 8.250 nan 0.000 0.482 29 D N 3.067 123.417 120.400 -0.082 0.000 2.425 29 D HA 0.009 4.649 4.640 0.000 0.000 0.247 29 D C -1.231 175.003 176.300 -0.110 0.000 1.147 29 D CA -1.660 52.282 54.000 -0.096 0.000 0.879 29 D CB 1.126 41.850 40.800 -0.126 0.000 1.179 29 D HN 0.423 nan 8.370 nan 0.000 0.456 30 P HA -0.098 nan 4.420 nan 0.000 0.222 30 P C 0.609 177.843 177.300 -0.110 0.000 1.147 30 P CA 1.035 64.090 63.100 -0.074 0.000 0.790 30 P CB 0.456 32.129 31.700 -0.045 0.000 0.780 31 N N -1.949 116.657 118.700 -0.157 0.000 2.360 31 N HA 0.041 4.781 4.740 0.000 0.000 0.211 31 N C 0.157 175.434 175.510 -0.390 0.000 1.147 31 N CA -0.239 52.696 53.050 -0.191 0.000 0.866 31 N CB -0.242 38.189 38.487 -0.094 0.000 1.206 31 N HN -0.139 nan 8.380 nan 0.000 0.478 32 L N 2.515 123.516 121.223 -0.370 0.000 2.462 32 L HA 0.208 4.548 4.340 0.000 0.000 0.272 32 L C -0.866 175.645 176.870 -0.598 0.000 1.166 32 L CA 0.484 55.102 54.840 -0.369 0.000 0.880 32 L CB -0.111 41.794 42.059 -0.256 0.000 1.142 32 L HN 0.276 nan 8.230 nan 0.000 0.473 33 H N 4.335 123.359 119.070 -0.076 0.000 2.768 33 H HA 0.374 4.930 4.556 0.001 0.000 0.371 33 H C -1.207 174.135 175.328 0.025 0.000 1.151 33 H CA -0.518 55.500 56.048 -0.050 0.000 1.165 33 H CB 1.407 31.177 29.762 0.013 0.000 1.722 33 H HN 0.367 nan 8.280 nan 0.000 0.543 34 Y N -0.373 119.978 120.300 0.085 0.000 2.342 34 Y HA 0.313 4.863 4.550 0.000 0.000 0.334 34 Y C 1.447 177.294 175.900 -0.087 0.000 1.067 34 Y CA -0.494 57.542 58.100 -0.106 0.000 1.128 34 Y CB 1.341 39.551 38.460 -0.417 0.000 1.200 34 Y HN 0.984 nan 8.280 nan 0.000 0.464 35 G N 1.781 110.621 108.800 0.067 0.000 2.390 35 G HA2 -0.034 3.926 3.960 0.000 0.000 0.299 35 G HA3 -0.034 3.926 3.960 0.000 0.000 0.299 35 G C 1.096 175.995 174.900 -0.001 0.000 1.002 35 G CA 0.982 46.076 45.100 -0.010 0.000 0.979 35 G HN 1.805 nan 8.290 nan 0.000 0.513 36 G N -1.949 106.869 108.800 0.030 0.000 2.155 36 G HA2 0.020 3.980 3.960 0.000 0.000 0.257 36 G HA3 0.020 3.980 3.960 0.000 0.000 0.257 36 G C 0.858 175.751 174.900 -0.011 0.000 0.983 36 G CA 1.563 46.668 45.100 0.007 0.000 0.676 36 G HN 2.469 nan 8.290 nan 0.000 0.528 37 T N -1.950 112.616 114.554 0.019 0.000 2.862 37 T HA 0.545 4.895 4.350 0.000 0.000 0.276 37 T C 1.054 175.685 174.700 -0.114 0.000 0.974 37 T CA 0.180 62.283 62.100 0.005 0.000 0.966 37 T CB 1.449 70.385 68.868 0.114 0.000 1.072 37 T HN 0.527 nan 8.240 nan 0.000 0.538 38 N N 0.128 118.737 118.700 -0.150 0.000 2.235 38 N HA 0.128 4.868 4.740 0.000 0.000 0.209 38 N C -0.206 175.211 175.510 -0.155 0.000 1.122 38 N CA -0.348 52.484 53.050 -0.363 0.000 0.845 38 N CB -0.612 37.736 38.487 -0.231 0.000 1.004 38 N HN 0.600 nan 8.380 nan 0.000 0.499 39 L N 1.338 122.596 121.223 0.059 0.000 2.417 39 L HA 0.407 4.748 4.340 0.000 0.000 0.268 39 L C -1.869 175.153 176.870 0.254 0.000 1.158 39 L CA -1.841 53.071 54.840 0.119 0.000 0.819 39 L CB 0.576 42.676 42.059 0.068 0.000 1.112 39 L HN 0.002 nan 8.230 nan 0.000 0.458 40 P HA 0.183 nan 4.420 nan 0.000 0.274 40 P C -1.152 176.169 177.300 0.034 0.000 1.237 40 P CA -0.267 62.874 63.100 0.068 0.000 0.793 40 P CB 1.403 33.104 31.700 0.002 0.000 0.977 41 V N 2.902 122.774 119.914 -0.070 0.000 2.638 41 V HA 0.289 4.409 4.120 0.000 0.000 0.306 41 V C 0.681 176.713 176.094 -0.103 0.000 1.052 41 V CA -0.940 61.277 62.300 -0.138 0.000 0.885 41 V CB 1.648 33.186 31.823 -0.474 0.000 0.999 41 V HN 0.418 nan 8.190 nan 0.000 0.424 42 I N 3.390 123.942 120.570 -0.031 0.000 2.845 42 I HA 0.026 4.196 4.170 0.000 0.000 0.296 42 I C 0.889 176.982 176.117 -0.041 0.000 1.216 42 I CA 0.358 61.656 61.300 -0.004 0.000 1.438 42 I CB 0.194 38.235 38.000 0.068 0.000 1.342 42 I HN 0.634 nan 8.210 nan 0.000 0.577 43 K N 6.753 127.132 120.400 -0.035 0.000 2.382 43 K HA 0.186 4.507 4.320 0.000 0.000 0.275 43 K C -0.255 176.330 176.600 -0.025 0.000 1.009 43 K CA -0.260 56.003 56.287 -0.040 0.000 0.970 43 K CB 0.604 33.084 32.500 -0.034 0.000 0.934 43 K HN 0.498 nan 8.250 nan 0.000 0.479 44 R N 5.114 125.598 120.500 -0.027 0.000 2.502 44 R HA 0.315 4.655 4.340 0.000 0.000 0.298 44 R C -2.423 173.865 176.300 -0.020 0.000 1.018 44 R CA -1.593 54.495 56.100 -0.019 0.000 0.899 44 R CB 1.401 31.693 30.300 -0.013 0.000 1.181 44 R HN 0.703 nan 8.270 nan 0.000 0.444 45 P HA 0.031 nan 4.420 nan 0.000 0.271 45 P C 0.597 177.884 177.300 -0.021 0.000 1.218 45 P CA -0.386 62.701 63.100 -0.021 0.000 0.780 45 P CB 1.378 33.065 31.700 -0.022 0.000 0.901 46 V N 1.482 121.383 119.914 -0.021 0.000 2.649 46 V HA 0.119 4.240 4.120 0.000 0.000 0.248 46 V C 1.079 177.163 176.094 -0.017 0.000 1.054 46 V CA 2.087 64.377 62.300 -0.016 0.000 1.073 46 V CB -0.337 31.481 31.823 -0.009 0.000 0.699 46 V HN 0.883 nan 8.190 nan 0.000 0.463 47 G N -0.468 108.317 108.800 -0.025 0.000 3.209 47 G HA2 0.608 4.568 3.960 0.000 0.000 0.236 47 G HA3 0.608 4.568 3.960 0.000 0.000 0.236 47 G C -2.577 172.310 174.900 -0.021 0.000 1.329 47 G CA -0.590 44.495 45.100 -0.024 0.000 1.015 47 G HN 0.290 nan 8.290 nan 0.000 0.571 48 P HA 0.361 nan 4.420 nan 0.000 0.273 48 P C -2.295 175.001 177.300 -0.007 0.000 1.250 48 P CA -0.682 62.407 63.100 -0.018 0.000 0.793 48 P CB 0.349 32.041 31.700 -0.013 0.000 1.011 49 P HA 0.241 nan 4.420 nan 0.000 0.279 49 P C 0.491 177.765 177.300 -0.044 0.000 1.276 49 P CA -0.478 62.621 63.100 -0.002 0.000 0.801 49 P CB 1.418 33.135 31.700 0.029 0.000 1.127 50 K N -0.893 119.449 120.400 -0.096 0.000 2.186 50 K HA 0.065 4.386 4.320 0.000 0.000 0.202 50 K C -0.010 176.289 176.600 -0.503 0.000 1.052 50 K CA 0.724 56.806 56.287 -0.342 0.000 0.965 50 K CB -0.003 32.196 32.500 -0.503 0.000 0.746 50 K HN 0.356 nan 8.250 nan 0.000 0.457 51 F N 0.683 120.653 119.950 0.034 0.000 2.598 51 F HA 0.346 4.873 4.527 0.000 0.000 0.327 51 F C -0.385 175.433 175.800 0.029 0.000 1.057 51 F CA -1.585 56.437 58.000 0.036 0.000 0.957 51 F CB 1.256 40.252 39.000 -0.008 0.000 1.278 51 F HN -0.203 nan 8.300 nan 0.000 0.484 52 L N -0.428 120.953 121.223 0.264 0.000 2.279 52 L HA 0.733 5.073 4.340 0.000 0.000 0.262 52 L C -0.660 176.318 176.870 0.179 0.000 1.019 52 L CA -1.261 53.697 54.840 0.196 0.000 0.823 52 L CB 1.374 43.581 42.059 0.247 0.000 1.358 52 L HN 0.640 nan 8.230 nan 0.000 0.432 53 R N 0.569 121.155 120.500 0.143 0.000 2.346 53 R HA 0.779 5.119 4.340 0.000 0.000 0.311 53 R C -1.622 174.834 176.300 0.260 0.000 0.983 53 R CA -0.605 55.597 56.100 0.169 0.000 0.880 53 R CB 1.560 31.923 30.300 0.105 0.000 1.100 53 R HN 0.651 nan 8.270 nan 0.000 0.453 54 V N 4.794 124.898 119.914 0.317 0.000 2.435 54 V HA 0.296 4.417 4.120 0.000 0.000 0.290 54 V C -0.492 175.775 176.094 0.289 0.000 1.030 54 V CA -0.903 61.617 62.300 0.367 0.000 0.881 54 V CB 1.607 33.690 31.823 0.434 0.000 0.983 54 V HN 0.789 nan 8.190 nan 0.000 0.445 55 N N 4.817 123.662 118.700 0.242 0.000 2.421 55 N HA 0.552 5.292 4.740 0.000 0.000 0.285 55 N C -0.933 174.644 175.510 0.112 0.000 1.027 55 N CA -0.331 52.818 53.050 0.165 0.000 0.918 55 N CB 2.048 40.612 38.487 0.128 0.000 1.152 55 N HN 0.516 nan 8.380 nan 0.000 0.485 56 L N 2.418 123.701 121.223 0.100 0.000 2.295 56 L HA 0.400 4.740 4.340 0.000 0.000 0.281 56 L C 0.288 177.185 176.870 0.044 0.000 1.018 56 L CA -0.628 54.241 54.840 0.049 0.000 0.841 56 L CB 0.944 43.060 42.059 0.095 0.000 1.218 56 L HN 0.181 nan 8.230 nan 0.000 0.424 57 K N 2.940 123.354 120.400 0.022 0.000 2.234 57 K HA 0.781 5.101 4.320 0.000 0.000 0.282 57 K C -0.258 176.348 176.600 0.010 0.000 1.039 57 K CA -0.276 56.027 56.287 0.026 0.000 0.928 57 K CB 2.023 34.541 32.500 0.029 0.000 1.039 57 K HN 0.653 nan 8.250 nan 0.000 0.470 58 A N 1.124 123.949 122.820 0.008 0.000 2.524 58 A HA 0.360 4.680 4.320 0.000 0.000 0.286 58 A C 0.843 178.424 177.584 -0.006 0.000 1.203 58 A CA -0.605 51.428 52.037 -0.007 0.000 0.736 58 A CB 1.270 20.257 19.000 -0.022 0.000 1.322 58 A HN 0.577 nan 8.150 nan 0.000 0.424 59 S N -0.920 114.772 115.700 -0.014 0.000 2.356 59 S HA -0.154 4.316 4.470 0.000 0.000 0.223 59 S C 1.891 176.482 174.600 -0.015 0.000 1.032 59 S CA 2.862 61.055 58.200 -0.012 0.000 1.005 59 S CB -0.547 62.643 63.200 -0.016 0.000 0.867 59 S HN 1.190 nan 8.310 nan 0.000 0.449 60 T N -1.979 112.559 114.554 -0.027 0.000 2.985 60 T HA 0.467 4.817 4.350 0.000 0.000 0.266 60 T C 0.901 175.581 174.700 -0.034 0.000 1.076 60 T CA 0.712 62.790 62.100 -0.036 0.000 1.135 60 T CB -0.006 68.831 68.868 -0.052 0.000 0.890 60 T HN 0.600 nan 8.240 nan 0.000 0.480 61 G N -0.373 108.415 108.800 -0.020 0.000 2.328 61 G HA2 0.454 4.414 3.960 0.000 0.000 0.295 61 G HA3 0.454 4.414 3.960 0.000 0.000 0.295 61 G C -1.462 173.459 174.900 0.035 0.000 1.413 61 G CA -0.836 44.266 45.100 0.004 0.000 0.817 61 G HN 0.114 nan 8.290 nan 0.000 0.546 62 T N 0.308 114.919 114.554 0.096 0.000 2.837 62 T HA 0.582 4.932 4.350 0.000 0.000 0.285 62 T C 0.014 174.797 174.700 0.138 0.000 0.984 62 T CA -0.312 61.853 62.100 0.109 0.000 1.049 62 T CB 1.639 70.582 68.868 0.125 0.000 0.947 62 T HN 0.532 nan 8.240 nan 0.000 0.472 63 V N 3.158 123.133 119.914 0.102 0.000 2.483 63 V HA 0.533 4.653 4.120 0.000 0.000 0.295 63 V C 0.117 176.307 176.094 0.159 0.000 1.035 63 V CA -0.594 61.782 62.300 0.126 0.000 0.896 63 V CB 1.826 33.681 31.823 0.053 0.000 0.986 63 V HN 0.971 nan 8.190 nan 0.000 0.447 64 S N 4.902 120.676 115.700 0.123 0.000 2.568 64 S HA 0.811 5.281 4.470 0.000 0.000 0.302 64 S C -0.718 174.028 174.600 0.244 0.000 1.082 64 S CA -0.648 57.648 58.200 0.161 0.000 1.009 64 S CB 1.636 64.911 63.200 0.125 0.000 1.069 64 S HN 0.497 nan 8.310 nan 0.000 0.500 65 L N 1.421 122.867 121.223 0.371 0.000 2.362 65 L HA 0.771 5.111 4.340 0.000 0.000 0.271 65 L C -0.160 176.980 176.870 0.451 0.000 1.002 65 L CA -1.079 54.003 54.840 0.402 0.000 0.818 65 L CB 1.671 43.914 42.059 0.306 0.000 1.298 65 L HN 0.715 nan 8.230 nan 0.000 0.420 66 A N 2.778 125.830 122.820 0.387 0.000 2.289 66 A HA 0.692 5.012 4.320 0.000 0.000 0.298 66 A C -0.520 177.166 177.584 0.170 0.000 1.208 66 A CA -0.394 51.698 52.037 0.091 0.000 0.845 66 A CB 0.748 19.592 19.000 -0.261 0.000 1.125 66 A HN 0.413 nan 8.150 nan 0.000 0.517 67 V N 3.650 123.729 119.914 0.275 0.000 2.444 67 V HA 0.272 4.392 4.120 0.000 0.000 0.294 67 V C 0.205 176.565 176.094 0.445 0.000 1.022 67 V CA -0.577 61.915 62.300 0.319 0.000 0.850 67 V CB 1.395 33.357 31.823 0.232 0.000 0.992 67 V HN 1.033 nan 8.190 nan 0.000 0.426 68 Q N 3.857 123.950 119.800 0.488 0.000 2.311 68 Q HA 0.201 4.541 4.340 0.000 0.000 0.272 68 Q C 0.989 177.078 176.000 0.149 0.000 1.012 68 Q CA 0.032 55.988 55.803 0.256 0.000 0.891 68 Q CB 0.774 29.714 28.738 0.338 0.000 1.201 68 Q HN 0.614 nan 8.270 nan 0.000 0.391 69 R N 1.201 121.716 120.500 0.025 0.000 2.119 69 R HA -0.066 4.274 4.340 0.000 0.000 0.222 69 R C 2.263 178.605 176.300 0.070 0.000 1.088 69 R CA 1.272 57.402 56.100 0.050 0.000 0.984 69 R CB 0.100 30.410 30.300 0.018 0.000 0.884 69 R HN 0.763 nan 8.270 nan 0.000 0.447 70 S N 1.013 116.744 115.700 0.052 0.000 2.428 70 S HA -0.126 4.344 4.470 0.000 0.000 0.230 70 S C 1.214 175.930 174.600 0.194 0.000 1.014 70 S CA 1.210 59.458 58.200 0.080 0.000 0.957 70 S CB -0.334 62.881 63.200 0.025 0.000 0.784 70 S HN 0.625 nan 8.310 nan 0.000 0.499 71 N N -0.192 118.675 118.700 0.278 0.000 2.142 71 N HA 0.270 5.011 4.740 0.000 0.000 0.233 71 N C 0.063 175.842 175.510 0.449 0.000 1.335 71 N CA -0.066 53.281 53.050 0.495 0.000 0.837 71 N CB 0.220 38.982 38.487 0.458 0.000 1.238 71 N HN 0.212 nan 8.380 nan 0.000 0.501 72 L N 0.287 121.672 121.223 0.270 0.000 4.232 72 L HA -0.265 4.076 4.340 0.000 0.000 0.415 72 L C -0.876 176.080 176.870 0.143 0.000 1.168 72 L CA 0.543 55.455 54.840 0.119 0.000 0.966 72 L CB -1.935 40.061 42.059 -0.104 0.000 2.052 72 L HN 0.387 nan 8.230 nan 0.000 0.887 73 Y N -0.483 119.925 120.300 0.179 0.000 2.402 73 Y HA 0.299 4.849 4.550 0.000 0.000 0.333 73 Y C 0.831 176.856 175.900 0.208 0.000 1.076 73 Y CA -0.315 57.916 58.100 0.218 0.000 1.299 73 Y CB 0.957 39.648 38.460 0.384 0.000 1.197 73 Y HN -0.203 nan 8.280 nan 0.000 0.517 74 V N 5.439 125.471 119.914 0.196 0.000 2.479 74 V HA 0.036 4.156 4.120 0.000 0.000 0.281 74 V C 0.676 176.913 176.094 0.239 0.000 1.031 74 V CA 0.820 63.251 62.300 0.218 0.000 1.038 74 V CB 0.558 32.501 31.823 0.200 0.000 0.981 74 V HN 1.032 nan 8.190 nan 0.000 0.478 75 A N 4.302 127.111 122.820 -0.019 0.000 2.085 75 A HA 0.799 5.119 4.320 0.000 0.000 0.208 75 A C 0.879 178.342 177.584 -0.202 0.000 1.191 75 A CA 0.764 52.495 52.037 -0.510 0.000 0.799 75 A CB 0.312 18.775 19.000 -0.895 0.000 0.877 75 A HN 1.248 nan 8.150 nan 0.000 0.473 76 A N -1.296 121.498 122.820 -0.044 0.000 2.599 76 A HA 0.594 4.914 4.320 0.000 0.000 0.294 76 A C -1.074 176.656 177.584 0.243 0.000 1.055 76 A CA -0.392 51.678 52.037 0.056 0.000 0.683 76 A CB 0.281 19.359 19.000 0.130 0.000 1.278 76 A HN 1.223 nan 8.150 nan 0.000 0.412 77 Y N -0.358 119.974 120.300 0.054 0.000 2.602 77 Y HA 0.881 5.431 4.550 0.001 0.000 0.342 77 Y C -1.281 174.528 175.900 -0.151 0.000 1.029 77 Y CA -2.011 56.116 58.100 0.045 0.000 1.080 77 Y CB 1.496 40.058 38.460 0.169 0.000 1.284 77 Y HN 0.882 nan 8.280 nan 0.000 0.485 78 L N 2.701 123.690 121.223 -0.390 0.000 2.376 78 L HA 0.952 5.292 4.340 0.000 0.000 0.275 78 L C -1.358 175.469 176.870 -0.072 0.000 0.987 78 L CA -0.622 53.874 54.840 -0.573 0.000 0.828 78 L CB 1.345 42.682 42.059 -1.203 0.000 1.249 78 L HN 1.060 nan 8.230 nan 0.000 0.409 79 A N 4.370 127.216 122.820 0.044 0.000 2.520 79 A HA 0.631 4.952 4.320 0.000 0.000 0.298 79 A C -1.065 176.548 177.584 0.050 0.000 1.051 79 A CA -0.840 51.284 52.037 0.145 0.000 0.690 79 A CB 1.203 20.325 19.000 0.204 0.000 1.281 79 A HN 0.629 nan 8.150 nan 0.000 0.402 80 K N 1.685 121.951 120.400 -0.223 0.000 2.382 80 K HA 0.112 4.432 4.320 0.000 0.000 0.275 80 K C 0.510 177.015 176.600 -0.159 0.000 1.009 80 K CA -0.110 55.934 56.287 -0.406 0.000 0.970 80 K CB 0.495 32.638 32.500 -0.596 0.000 0.934 80 K HN 0.855 nan 8.250 nan 0.000 0.479 81 N N 1.130 119.758 118.700 -0.120 0.000 2.443 81 N HA -0.066 4.674 4.740 0.000 0.000 0.294 81 N C 0.622 176.088 175.510 -0.072 0.000 1.289 81 N CA -0.187 52.834 53.050 -0.049 0.000 0.966 81 N CB -0.106 38.378 38.487 -0.005 0.000 1.122 81 N HN 0.528 nan 8.380 nan 0.000 0.569 82 N N -1.145 117.529 118.700 -0.045 0.000 2.244 82 N HA -0.090 4.651 4.740 0.000 0.000 0.183 82 N C 0.268 175.746 175.510 -0.055 0.000 1.016 82 N CA 0.984 54.006 53.050 -0.047 0.000 0.866 82 N CB -0.215 38.254 38.487 -0.030 0.000 0.980 82 N HN 0.432 nan 8.380 nan 0.000 0.430 83 N N 1.015 119.683 118.700 -0.053 0.000 2.449 83 N HA -0.000 4.740 4.740 0.000 0.000 0.191 83 N C -0.347 175.116 175.510 -0.080 0.000 1.161 83 N CA 0.300 53.317 53.050 -0.055 0.000 0.863 83 N CB 0.202 38.665 38.487 -0.041 0.000 0.980 83 N HN 0.127 nan 8.380 nan 0.000 0.458 84 K N -0.152 120.180 120.400 -0.114 0.000 3.160 84 K HA -0.207 4.113 4.320 0.000 0.000 0.280 84 K C -0.515 175.953 176.600 -0.219 0.000 1.154 84 K CA 0.601 56.781 56.287 -0.177 0.000 0.822 84 K CB -2.200 30.215 32.500 -0.142 0.000 1.239 84 K HN 0.525 nan 8.250 nan 0.000 0.489 85 Q N -0.282 119.414 119.800 -0.172 0.000 2.256 85 Q HA 0.414 4.754 4.340 0.000 0.000 0.257 85 Q C -0.081 175.820 176.000 -0.165 0.000 0.936 85 Q CA -0.774 54.949 55.803 -0.133 0.000 0.903 85 Q CB 0.686 29.391 28.738 -0.056 0.000 1.263 85 Q HN -0.014 nan 8.270 nan 0.000 0.440 86 F N 1.898 121.808 119.950 -0.066 0.000 2.538 86 F HA 0.161 4.688 4.527 0.000 0.000 0.371 86 F C 0.696 176.405 175.800 -0.151 0.000 1.087 86 F CA 0.479 58.418 58.000 -0.102 0.000 1.250 86 F CB 0.493 39.435 39.000 -0.097 0.000 1.110 86 F HN 0.334 nan 8.300 nan 0.000 0.570 87 R N 2.200 122.701 120.500 0.002 0.000 2.621 87 R HA 0.785 5.125 4.340 0.000 0.000 0.284 87 R C -1.588 174.420 176.300 -0.486 0.000 0.998 87 R CA -0.754 55.174 56.100 -0.286 0.000 0.895 87 R CB 1.478 31.524 30.300 -0.423 0.000 1.195 87 R HN 0.715 nan 8.270 nan 0.000 0.450 88 A N 3.447 125.953 122.820 -0.524 0.000 2.324 88 A HA 0.638 4.958 4.320 0.000 0.000 0.330 88 A C -1.632 175.605 177.584 -0.579 0.000 1.165 88 A CA -0.440 51.305 52.037 -0.485 0.000 0.813 88 A CB 0.653 19.568 19.000 -0.142 0.000 1.197 88 A HN 0.658 nan 8.150 nan 0.000 0.484 89 Y N 0.825 120.914 120.300 -0.351 0.000 2.373 89 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 89 Y C -0.519 175.282 175.900 -0.166 0.000 0.979 89 Y CA -0.703 57.223 58.100 -0.291 0.000 1.080 89 Y CB 1.498 39.711 38.460 -0.412 0.000 1.190 89 Y HN 0.719 nan 8.280 nan 0.000 0.446 90 Y N -0.387 119.870 120.300 -0.071 0.000 2.485 90 Y HA 0.769 5.319 4.550 0.000 0.000 0.345 90 Y C -0.984 174.851 175.900 -0.108 0.000 0.998 90 Y CA -2.654 55.369 58.100 -0.128 0.000 1.059 90 Y CB 0.687 39.120 38.460 -0.044 0.000 1.234 90 Y HN 0.391 nan 8.280 nan 0.000 0.461 91 F N 1.963 121.987 119.950 0.124 0.000 2.595 91 F HA 0.127 4.655 4.527 0.000 0.000 0.359 91 F C 1.051 176.930 175.800 0.131 0.000 1.147 91 F CA -0.262 57.777 58.000 0.066 0.000 1.341 91 F CB 0.585 39.705 39.000 0.199 0.000 1.104 91 F HN 0.542 nan 8.300 nan 0.000 0.603 92 K N 1.691 122.241 120.400 0.251 0.000 2.453 92 K HA 0.219 4.540 4.320 0.000 0.000 0.280 92 K C 1.085 177.838 176.600 0.255 0.000 1.045 92 K CA 0.959 57.352 56.287 0.176 0.000 1.059 92 K CB -0.195 32.382 32.500 0.130 0.000 0.901 92 K HN 0.913 nan 8.250 nan 0.000 0.475 93 G N 3.944 112.899 108.800 0.258 0.000 2.184 93 G HA2 -0.314 3.646 3.960 0.000 0.000 0.264 93 G HA3 -0.314 3.646 3.960 0.000 0.000 0.264 93 G C 0.005 175.047 174.900 0.237 0.000 0.975 93 G CA 0.111 45.339 45.100 0.213 0.000 0.642 93 G HN 0.638 nan 8.290 nan 0.000 0.536 94 F N 2.232 122.336 119.950 0.256 0.000 2.572 94 F HA 0.412 4.939 4.527 0.000 0.000 0.370 94 F C 1.079 176.993 175.800 0.190 0.000 1.103 94 F CA -0.346 57.801 58.000 0.245 0.000 1.286 94 F CB 0.718 39.934 39.000 0.361 0.000 1.105 94 F HN 0.149 nan 8.300 nan 0.000 0.583 95 Q N 7.708 127.509 119.800 0.002 0.000 2.641 95 Q HA 0.220 4.560 4.340 0.000 0.000 0.225 95 Q C -0.484 175.795 176.000 0.465 0.000 1.309 95 Q CA 0.390 56.284 55.803 0.153 0.000 0.935 95 Q CB 0.028 28.762 28.738 -0.007 0.000 1.557 95 Q HN 0.662 nan 8.270 nan 0.000 0.563 96 I N 0.880 121.668 120.570 0.363 0.000 2.500 96 I HA 0.225 4.396 4.170 0.000 0.000 0.286 96 I C -0.146 175.918 176.117 -0.087 0.000 1.063 96 I CA -0.410 60.994 61.300 0.172 0.000 1.062 96 I CB 1.734 39.684 38.000 -0.083 0.000 1.223 96 I HN 0.377 nan 8.210 nan 0.000 0.435 97 T N 1.368 115.899 114.554 -0.038 0.000 2.816 97 T HA 0.116 4.467 4.350 0.000 0.000 0.282 97 T C 1.125 175.727 174.700 -0.163 0.000 0.993 97 T CA 0.283 62.330 62.100 -0.089 0.000 0.994 97 T CB 1.614 70.470 68.868 -0.020 0.000 1.025 97 T HN 0.658 nan 8.240 nan 0.000 0.529 98 T N 0.551 115.022 114.554 -0.138 0.000 2.788 98 T HA -0.145 4.206 4.350 0.000 0.000 0.268 98 T C 1.811 176.457 174.700 -0.090 0.000 1.044 98 T CA 1.691 63.718 62.100 -0.122 0.000 1.139 98 T CB -0.804 68.020 68.868 -0.073 0.000 0.867 98 T HN 0.600 nan 8.240 nan 0.000 0.454 99 N N 1.078 119.740 118.700 -0.062 0.000 2.069 99 N HA -0.069 4.671 4.740 0.000 0.000 0.191 99 N C 2.093 177.566 175.510 -0.063 0.000 1.031 99 N CA 1.421 54.443 53.050 -0.047 0.000 0.852 99 N CB -0.460 38.013 38.487 -0.024 0.000 1.018 99 N HN 0.613 nan 8.380 nan 0.000 0.423 100 Q N 0.074 119.835 119.800 -0.065 0.000 2.084 100 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 100 Q C 2.148 178.019 176.000 -0.215 0.000 0.978 100 Q CA 0.883 56.636 55.803 -0.083 0.000 0.844 100 Q CB -0.116 28.625 28.738 0.005 0.000 0.898 100 Q HN 0.346 nan 8.270 nan 0.000 0.426 101 L N 0.579 121.661 121.223 -0.234 0.000 2.093 101 L HA -0.192 4.148 4.340 0.000 0.000 0.208 101 L C 1.899 178.672 176.870 -0.162 0.000 1.085 101 L CA 0.688 55.377 54.840 -0.250 0.000 0.755 101 L CB -0.382 41.580 42.059 -0.161 0.000 0.904 101 L HN 0.249 nan 8.230 nan 0.000 0.435 102 N N -0.057 118.580 118.700 -0.106 0.000 2.120 102 N HA -0.223 4.517 4.740 0.000 0.000 0.188 102 N C 1.586 177.046 175.510 -0.084 0.000 1.024 102 N CA 1.329 54.339 53.050 -0.067 0.000 0.852 102 N CB -0.539 37.918 38.487 -0.050 0.000 1.003 102 N HN 0.404 nan 8.380 nan 0.000 0.424 103 N N 0.655 119.290 118.700 -0.110 0.000 2.106 103 N HA -0.052 4.688 4.740 0.000 0.000 0.188 103 N C 1.712 177.122 175.510 -0.166 0.000 1.029 103 N CA 0.663 53.650 53.050 -0.106 0.000 0.848 103 N CB 0.026 38.466 38.487 -0.079 0.000 1.007 103 N HN 0.114 nan 8.380 nan 0.000 0.423 104 L N -0.330 120.702 121.223 -0.318 0.000 2.056 104 L HA -0.064 4.277 4.340 0.000 0.000 0.207 104 L C 0.184 176.777 176.870 -0.461 0.000 1.078 104 L CA 0.874 55.382 54.840 -0.553 0.000 0.749 104 L CB -0.122 41.290 42.059 -1.078 0.000 0.901 104 L HN 0.105 nan 8.230 nan 0.000 0.433 105 F N -1.104 118.776 119.950 -0.117 0.000 2.449 105 F HA 0.341 4.869 4.527 0.000 0.000 0.344 105 F C -1.833 173.872 175.800 -0.159 0.000 1.180 105 F CA -2.981 54.923 58.000 -0.160 0.000 1.209 105 F CB -0.066 38.832 39.000 -0.170 0.000 1.440 105 F HN -0.197 nan 8.300 nan 0.000 0.526 106 P HA -0.128 nan 4.420 nan 0.000 0.222 106 P C 1.055 178.324 177.300 -0.052 0.000 1.147 106 P CA 1.226 64.309 63.100 -0.029 0.000 0.790 106 P CB 0.317 31.995 31.700 -0.037 0.000 0.780 107 E N -0.134 119.988 120.200 -0.130 0.000 2.204 107 E HA -0.056 4.294 4.350 0.000 0.000 0.195 107 E C 1.104 177.665 176.600 -0.065 0.000 0.990 107 E CA 1.154 57.437 56.400 -0.195 0.000 0.821 107 E CB -0.504 28.763 29.700 -0.722 0.000 0.750 107 E HN 0.167 nan 8.360 nan 0.000 0.477 108 A N 0.914 123.706 122.820 -0.046 0.000 3.248 108 A HA 0.280 4.600 4.320 0.000 0.000 0.315 108 A C -0.327 177.257 177.584 0.000 0.000 0.974 108 A CA -0.601 51.430 52.037 -0.009 0.000 0.939 108 A CB 0.056 19.032 19.000 -0.041 0.000 1.061 108 A HN -0.039 nan 8.150 nan 0.000 0.481 109 T N 0.826 115.378 114.554 -0.004 0.000 2.884 109 T HA 0.551 4.901 4.350 0.000 0.000 0.298 109 T C 0.750 175.443 174.700 -0.011 0.000 0.998 109 T CA 1.053 63.147 62.100 -0.009 0.000 1.124 109 T CB 1.026 69.887 68.868 -0.011 0.000 0.931 109 T HN 1.939 nan 8.240 nan 0.000 0.531 110 G N 0.843 109.634 108.800 -0.015 0.000 2.758 110 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 110 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 110 G C 0.797 175.691 174.900 -0.010 0.000 1.389 110 G CA -0.334 44.759 45.100 -0.013 0.000 0.845 110 G HN 1.348 nan 8.290 nan 0.000 0.572 111 V N -1.695 118.217 119.914 -0.002 0.000 2.759 111 V HA -0.024 4.096 4.120 0.000 0.000 0.256 111 V C 2.526 178.621 176.094 0.003 0.000 1.080 111 V CA 2.685 64.991 62.300 0.011 0.000 1.101 111 V CB -0.609 31.228 31.823 0.023 0.000 0.698 111 V HN 1.212 nan 8.190 nan 0.000 0.477 112 S N 1.671 117.367 115.700 -0.007 0.000 2.419 112 S HA -0.090 4.380 4.470 0.000 0.000 0.233 112 S C 1.512 176.091 174.600 -0.036 0.000 1.016 112 S CA 1.643 59.834 58.200 -0.015 0.000 0.974 112 S CB -0.504 62.689 63.200 -0.011 0.000 0.786 112 S HN 0.771 nan 8.310 nan 0.000 0.492 113 N N 0.991 119.666 118.700 -0.043 0.000 2.214 113 N HA 0.181 4.922 4.740 0.000 0.000 0.214 113 N C -0.474 174.960 175.510 -0.127 0.000 1.132 113 N CA 0.128 53.132 53.050 -0.076 0.000 0.856 113 N CB 0.595 39.056 38.487 -0.044 0.000 1.020 113 N HN 0.499 nan 8.380 nan 0.000 0.509 114 Q N 0.496 120.245 119.800 -0.084 0.000 2.321 114 Q HA 0.366 4.706 4.340 0.000 0.000 0.270 114 Q C -1.036 174.953 176.000 -0.019 0.000 1.032 114 Q CA -0.384 55.393 55.803 -0.043 0.000 0.784 114 Q CB 2.769 31.548 28.738 0.068 0.000 1.264 114 Q HN 0.025 nan 8.270 nan 0.000 0.448 115 Q N 1.936 121.655 119.800 -0.135 0.000 2.304 115 Q HA 0.240 4.580 4.340 0.000 0.000 0.270 115 Q C -1.360 174.396 176.000 -0.407 0.000 1.035 115 Q CA -0.441 55.254 55.803 -0.181 0.000 0.781 115 Q CB 1.871 30.499 28.738 -0.183 0.000 1.261 115 Q HN 0.617 nan 8.270 nan 0.000 0.444 116 E N 4.248 124.116 120.200 -0.553 0.000 2.290 116 E HA 0.177 4.528 4.350 0.000 0.000 0.277 116 E C -0.615 175.761 176.600 -0.373 0.000 1.035 116 E CA -0.258 55.617 56.400 -0.875 0.000 0.873 116 E CB 0.644 30.023 29.700 -0.535 0.000 1.029 116 E HN 0.575 nan 8.360 nan 0.000 0.419 117 L N 3.050 124.054 121.223 -0.365 0.000 2.473 117 L HA 0.124 4.465 4.340 0.000 0.000 0.268 117 L C 1.654 178.447 176.870 -0.129 0.000 1.215 117 L CA 0.110 54.799 54.840 -0.252 0.000 0.823 117 L CB 0.463 42.196 42.059 -0.542 0.000 1.099 117 L HN 0.796 nan 8.230 nan 0.000 0.483 118 G N 0.792 109.607 108.800 0.025 0.000 2.848 118 G HA2 -0.006 3.954 3.960 0.000 0.000 0.208 118 G HA3 -0.006 3.954 3.960 0.000 0.000 0.208 118 G C -0.101 174.950 174.900 0.252 0.000 1.152 118 G CA 0.269 45.456 45.100 0.144 0.000 0.789 118 G HN 0.614 nan 8.290 nan 0.000 0.531 119 Y N -2.607 117.784 120.300 0.152 0.000 2.553 119 Y HA 0.761 5.311 4.550 0.000 0.000 0.347 119 Y C 0.430 176.514 175.900 0.308 0.000 1.019 119 Y CA -1.995 56.219 58.100 0.191 0.000 1.032 119 Y CB 0.678 39.244 38.460 0.177 0.000 1.284 119 Y HN 0.066 nan 8.280 nan 0.000 0.466 120 G N 0.573 109.569 108.800 0.327 0.000 2.543 120 G HA2 0.308 4.268 3.960 0.000 0.000 0.290 120 G HA3 0.308 4.268 3.960 0.000 0.000 0.290 120 G C 0.304 175.163 174.900 -0.068 0.000 1.310 120 G CA -0.336 44.894 45.100 0.216 0.000 1.025 120 G HN 0.868 nan 8.290 nan 0.000 0.502 121 E N -0.661 119.316 120.200 -0.372 0.000 2.482 121 E HA -0.035 4.315 4.350 0.000 0.000 0.196 121 E C 1.155 177.499 176.600 -0.427 0.000 1.047 121 E CA 0.469 56.246 56.400 -1.038 0.000 0.869 121 E CB -0.357 29.135 29.700 -0.347 0.000 0.836 121 E HN 0.298 nan 8.360 nan 0.000 0.520 122 S N -0.194 115.424 115.700 -0.137 0.000 2.592 122 S HA 0.104 4.574 4.470 0.000 0.000 0.271 122 S C 0.793 175.389 174.600 -0.008 0.000 1.326 122 S CA -0.688 57.483 58.200 -0.049 0.000 1.024 122 S CB 0.376 63.605 63.200 0.048 0.000 0.921 122 S HN 0.032 nan 8.310 nan 0.000 0.527 123 Y N 2.218 122.578 120.300 0.101 0.000 2.081 123 Y HA -0.002 4.548 4.550 0.001 0.000 0.280 123 Y C -0.597 175.370 175.900 0.111 0.000 1.163 123 Y CA 1.473 59.636 58.100 0.105 0.000 1.135 123 Y CB -2.417 36.124 38.460 0.136 0.000 0.970 123 Y HN 0.564 nan 8.280 nan 0.000 0.498 124 P HA -0.162 nan 4.420 nan 0.000 0.216 124 P C 1.591 178.970 177.300 0.131 0.000 1.150 124 P CA 1.708 64.916 63.100 0.180 0.000 0.837 124 P CB -0.032 31.733 31.700 0.109 0.000 0.786 125 Q N -0.576 119.307 119.800 0.138 0.000 2.050 125 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 125 Q C 2.287 178.376 176.000 0.150 0.000 0.980 125 Q CA 1.411 57.311 55.803 0.161 0.000 0.840 125 Q CB -0.865 28.000 28.738 0.212 0.000 0.898 125 Q HN 0.355 nan 8.270 nan 0.000 0.424 126 I N 0.656 121.344 120.570 0.197 0.000 2.252 126 I HA -0.280 3.890 4.170 0.000 0.000 0.245 126 I C 2.469 178.602 176.117 0.028 0.000 1.102 126 I CA 1.043 62.444 61.300 0.168 0.000 1.385 126 I CB -0.257 37.914 38.000 0.285 0.000 1.064 126 I HN 0.220 nan 8.210 nan 0.000 0.414 127 Q N 0.383 120.233 119.800 0.083 0.000 2.124 127 Q HA -0.241 4.100 4.340 0.000 0.000 0.202 127 Q C 1.953 177.947 176.000 -0.009 0.000 0.977 127 Q CA 1.884 57.712 55.803 0.041 0.000 0.850 127 Q CB -0.270 28.511 28.738 0.070 0.000 0.901 127 Q HN 0.465 nan 8.270 nan 0.000 0.429 128 N N 0.494 119.187 118.700 -0.010 0.000 2.106 128 N HA -0.147 4.594 4.740 0.000 0.000 0.188 128 N C 1.609 177.055 175.510 -0.107 0.000 1.029 128 N CA 1.482 54.511 53.050 -0.035 0.000 0.848 128 N CB -0.164 38.319 38.487 -0.007 0.000 1.007 128 N HN 0.219 nan 8.380 nan 0.000 0.423 129 A N 0.145 122.823 122.820 -0.236 0.000 1.940 129 A HA 0.020 4.340 4.320 0.000 0.000 0.219 129 A C 2.279 179.717 177.584 -0.243 0.000 1.176 129 A CA 1.930 53.724 52.037 -0.405 0.000 0.631 129 A CB -1.183 17.121 19.000 -1.159 0.000 0.814 129 A HN 0.476 nan 8.150 nan 0.000 0.446 130 A N -2.169 120.550 122.820 -0.167 0.000 2.016 130 A HA 0.375 4.695 4.320 0.000 0.000 0.217 130 A C 2.046 179.597 177.584 -0.054 0.000 1.162 130 A CA 1.415 53.401 52.037 -0.085 0.000 0.662 130 A CB -0.866 18.108 19.000 -0.043 0.000 0.812 130 A HN 1.941 nan 8.150 nan 0.000 0.450 131 G N -2.065 106.705 108.800 -0.049 0.000 2.143 131 G HA2 -0.063 3.897 3.960 0.000 0.000 0.249 131 G HA3 -0.063 3.897 3.960 0.000 0.000 0.249 131 G C 0.153 175.040 174.900 -0.022 0.000 0.981 131 G CA 0.566 45.648 45.100 -0.031 0.000 0.665 131 G HN 1.625 nan 8.290 nan 0.000 0.528 132 V N 0.394 120.295 119.914 -0.021 0.000 3.012 132 V HA 0.839 4.959 4.120 0.000 0.000 0.307 132 V C 0.466 176.548 176.094 -0.019 0.000 1.166 132 V CA 0.545 62.832 62.300 -0.020 0.000 0.974 132 V CB 2.236 34.045 31.823 -0.023 0.000 1.040 132 V HN 1.102 nan 8.190 nan 0.000 0.428 133 T N 2.654 117.191 114.554 -0.028 0.000 2.881 133 T HA 0.450 4.800 4.350 0.000 0.000 0.278 133 T C 1.149 175.803 174.700 -0.076 0.000 0.982 133 T CA -0.263 61.810 62.100 -0.044 0.000 0.989 133 T CB 1.062 69.900 68.868 -0.049 0.000 1.058 133 T HN 0.733 nan 8.240 nan 0.000 0.529 134 R N 0.372 120.791 120.500 -0.135 0.000 2.103 134 R HA -0.186 4.155 4.340 0.000 0.000 0.242 134 R C 2.672 178.894 176.300 -0.130 0.000 1.142 134 R CA 2.052 58.045 56.100 -0.178 0.000 0.960 134 R CB -0.494 29.603 30.300 -0.339 0.000 0.858 134 R HN 0.680 nan 8.270 nan 0.000 0.439 135 Q N 0.436 120.162 119.800 -0.122 0.000 2.084 135 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 135 Q C 2.020 177.978 176.000 -0.070 0.000 0.978 135 Q CA 1.653 57.400 55.803 -0.094 0.000 0.844 135 Q CB -0.006 28.680 28.738 -0.088 0.000 0.898 135 Q HN 0.443 nan 8.270 nan 0.000 0.426 136 Q N -0.479 119.284 119.800 -0.061 0.000 2.245 136 Q HA 0.103 4.443 4.340 0.000 0.000 0.201 136 Q C 1.938 177.911 176.000 -0.045 0.000 0.955 136 Q CA 0.987 56.761 55.803 -0.047 0.000 0.870 136 Q CB -0.036 28.678 28.738 -0.039 0.000 0.945 136 Q HN 0.393 nan 8.270 nan 0.000 0.461 137 A N 0.958 123.749 122.820 -0.049 0.000 2.014 137 A HA 0.287 4.607 4.320 0.000 0.000 0.218 137 A C 1.229 178.787 177.584 -0.043 0.000 1.163 137 A CA 0.965 52.977 52.037 -0.041 0.000 0.652 137 A CB -0.790 18.187 19.000 -0.038 0.000 0.808 137 A HN 0.406 nan 8.150 nan 0.000 0.449 138 G N -1.998 106.771 108.800 -0.051 0.000 2.782 138 G HA2 -0.062 3.898 3.960 0.000 0.000 0.228 138 G HA3 -0.062 3.898 3.960 0.000 0.000 0.228 138 G C -0.612 174.259 174.900 -0.048 0.000 1.372 138 G CA -0.087 44.983 45.100 -0.050 0.000 0.862 138 G HN 0.872 nan 8.290 nan 0.000 0.547 139 L N -0.141 121.053 121.223 -0.049 0.000 2.469 139 L HA 0.827 5.168 4.340 0.000 0.000 0.256 139 L C 0.530 177.356 176.870 -0.075 0.000 1.006 139 L CA -0.238 54.574 54.840 -0.048 0.000 0.832 139 L CB 2.416 44.461 42.059 -0.023 0.000 1.421 139 L HN 2.363 nan 8.230 nan 0.000 0.410 140 G N 0.550 109.286 108.800 -0.106 0.000 2.337 140 G HA2 0.144 4.104 3.960 0.000 0.000 0.310 140 G HA3 0.144 4.104 3.960 0.000 0.000 0.310 140 G C -0.054 174.703 174.900 -0.240 0.000 1.534 140 G CA -0.853 44.139 45.100 -0.180 0.000 0.982 140 G HN 0.304 nan 8.290 nan 0.000 0.672 141 I N 0.362 120.708 120.570 -0.374 0.000 2.163 141 I HA -0.135 4.035 4.170 0.000 0.000 0.243 141 I C 2.687 178.657 176.117 -0.245 0.000 1.085 141 I CA 1.748 62.829 61.300 -0.365 0.000 1.347 141 I CB -0.757 36.940 38.000 -0.504 0.000 1.044 141 I HN 0.663 nan 8.210 nan 0.000 0.408 142 K N 0.500 120.749 120.400 -0.252 0.000 2.155 142 K HA -0.114 4.206 4.320 0.000 0.000 0.203 142 K C 2.100 178.631 176.600 -0.114 0.000 1.052 142 K CA 0.805 56.991 56.287 -0.168 0.000 0.948 142 K CB -0.025 32.375 32.500 -0.167 0.000 0.728 142 K HN 0.294 nan 8.250 nan 0.000 0.448 143 K N 0.918 121.250 120.400 -0.113 0.000 2.009 143 K HA -0.178 4.142 4.320 0.000 0.000 0.210 143 K C 2.149 178.724 176.600 -0.042 0.000 1.049 143 K CA 1.151 57.395 56.287 -0.072 0.000 0.929 143 K CB -0.358 32.099 32.500 -0.070 0.000 0.714 143 K HN 0.020 nan 8.250 nan 0.000 0.440 144 L N 1.384 122.576 121.223 -0.051 0.000 1.997 144 L HA -0.245 4.095 4.340 0.000 0.000 0.216 144 L C 2.271 179.168 176.870 0.044 0.000 1.074 144 L CA 2.250 57.092 54.840 0.004 0.000 0.763 144 L CB -0.905 41.135 42.059 -0.032 0.000 0.890 144 L HN 0.190 nan 8.230 nan 0.000 0.434 145 A N -0.784 122.026 122.820 -0.017 0.000 1.883 145 A HA -0.283 4.037 4.320 0.000 0.000 0.217 145 A C 2.243 179.813 177.584 -0.023 0.000 1.186 145 A CA 1.906 53.930 52.037 -0.021 0.000 0.624 145 A CB -0.870 18.098 19.000 -0.054 0.000 0.822 145 A HN 0.643 nan 8.150 nan 0.000 0.444 146 E N 1.003 121.185 120.200 -0.030 0.000 2.051 146 E HA -0.181 4.169 4.350 0.000 0.000 0.192 146 E C 2.116 178.705 176.600 -0.018 0.000 0.991 146 E CA 2.308 58.689 56.400 -0.032 0.000 0.799 146 E CB -0.483 29.195 29.700 -0.036 0.000 0.748 146 E HN 0.639 nan 8.360 nan 0.000 0.449 147 S N -0.405 115.307 115.700 0.019 0.000 2.423 147 S HA -0.172 4.298 4.470 0.000 0.000 0.231 147 S C 2.156 176.770 174.600 0.024 0.000 1.014 147 S CA 1.219 59.453 58.200 0.057 0.000 0.965 147 S CB -0.411 62.865 63.200 0.126 0.000 0.785 147 S HN 0.405 nan 8.310 nan 0.000 0.495 148 M N 2.470 122.067 119.600 -0.006 0.000 2.254 148 M HA -0.085 4.396 4.480 0.000 0.000 0.265 148 M C 2.276 178.415 176.300 -0.268 0.000 1.066 148 M CA 1.733 56.861 55.300 -0.287 0.000 1.123 148 M CB -0.680 31.824 32.600 -0.159 0.000 1.388 148 M HN 0.668 nan 8.290 nan 0.000 0.425 149 T N -1.582 112.888 114.554 -0.139 0.000 2.897 149 T HA -0.129 4.221 4.350 0.000 0.000 0.271 149 T C 1.447 176.074 174.700 -0.122 0.000 1.084 149 T CA 0.969 63.000 62.100 -0.114 0.000 1.123 149 T CB -0.362 68.462 68.868 -0.074 0.000 0.865 149 T HN 0.322 nan 8.240 nan 0.000 0.496 150 K N 1.197 121.516 120.400 -0.135 0.000 2.444 150 K HA 0.231 4.552 4.320 0.000 0.000 0.193 150 K C 1.957 178.467 176.600 -0.151 0.000 1.024 150 K CA 0.674 56.893 56.287 -0.114 0.000 1.077 150 K CB 0.565 33.019 32.500 -0.077 0.000 0.833 150 K HN 0.620 nan 8.250 nan 0.000 0.517 151 V N -2.972 116.798 119.914 -0.240 0.000 3.562 151 V HA 0.258 4.379 4.120 0.000 0.000 0.270 151 V C 0.298 176.299 176.094 -0.155 0.000 1.418 151 V CA -0.381 61.786 62.300 -0.221 0.000 1.033 151 V CB -0.035 31.551 31.823 -0.395 0.000 0.820 151 V HN -0.037 nan 8.190 nan 0.000 0.441 152 N N 2.536 121.127 118.700 -0.181 0.000 2.555 152 N HA 0.422 5.162 4.740 0.000 0.000 0.244 152 N C 1.105 176.547 175.510 -0.114 0.000 1.114 152 N CA 0.952 53.919 53.050 -0.138 0.000 0.963 152 N CB 0.119 38.520 38.487 -0.143 0.000 1.276 152 N HN 0.827 nan 8.380 nan 0.000 0.510 153 G N 1.629 110.357 108.800 -0.120 0.000 2.176 153 G HA2 -0.203 3.757 3.960 0.000 0.000 0.252 153 G HA3 -0.203 3.757 3.960 0.000 0.000 0.252 153 G C -0.080 174.764 174.900 -0.094 0.000 1.024 153 G CA 0.681 45.704 45.100 -0.128 0.000 0.755 153 G HN 0.853 nan 8.290 nan 0.000 0.507 154 V N -3.860 116.008 119.914 -0.078 0.000 3.102 154 V HA 0.973 5.093 4.120 0.000 0.000 0.312 154 V C 0.637 176.707 176.094 -0.040 0.000 1.135 154 V CA -0.876 61.388 62.300 -0.059 0.000 1.022 154 V CB 1.461 33.247 31.823 -0.062 0.000 1.056 154 V HN 1.830 nan 8.190 nan 0.000 0.436 155 A N 1.651 124.453 122.820 -0.030 0.000 2.511 155 A HA 0.400 4.720 4.320 0.000 0.000 0.242 155 A C 0.580 178.156 177.584 -0.013 0.000 1.069 155 A CA -0.044 51.985 52.037 -0.013 0.000 0.763 155 A CB -0.139 18.854 19.000 -0.012 0.000 1.001 155 A HN 1.010 nan 8.150 nan 0.000 0.498 156 R N 1.875 122.378 120.500 0.004 0.000 2.489 156 R HA 0.352 4.692 4.340 0.000 0.000 0.287 156 R C -1.287 175.006 176.300 -0.012 0.000 1.053 156 R CA 0.141 56.232 56.100 -0.015 0.000 1.036 156 R CB 0.194 30.492 30.300 -0.004 0.000 0.966 156 R HN 0.446 nan 8.270 nan 0.000 0.432 157 V N 5.160 125.060 119.914 -0.024 0.000 2.447 157 V HA 0.054 4.174 4.120 0.000 0.000 0.292 157 V C 1.034 177.125 176.094 -0.006 0.000 1.021 157 V CA -0.582 61.711 62.300 -0.012 0.000 0.850 157 V CB 1.359 33.172 31.823 -0.017 0.000 1.005 157 V HN 0.976 nan 8.190 nan 0.000 0.426 158 E N 4.936 125.145 120.200 0.015 0.000 2.070 158 E HA -0.287 4.063 4.350 0.000 0.000 0.197 158 E C 1.939 178.543 176.600 0.007 0.000 1.004 158 E CA 2.385 58.811 56.400 0.043 0.000 0.805 158 E CB 0.175 29.916 29.700 0.068 0.000 0.744 158 E HN 0.811 nan 8.360 nan 0.000 0.451 159 K N -0.229 120.160 120.400 -0.018 0.000 2.155 159 K HA -0.130 4.190 4.320 0.000 0.000 0.203 159 K C 1.484 178.073 176.600 -0.018 0.000 1.052 159 K CA 1.532 57.797 56.287 -0.037 0.000 0.948 159 K CB 0.025 32.504 32.500 -0.036 0.000 0.728 159 K HN 0.039 nan 8.250 nan 0.000 0.448 160 D N 1.632 122.025 120.400 -0.011 0.000 2.097 160 D HA -0.190 4.451 4.640 0.000 0.000 0.197 160 D C 1.910 178.220 176.300 0.016 0.000 0.984 160 D CA 1.263 55.259 54.000 -0.006 0.000 0.826 160 D CB -0.227 40.558 40.800 -0.025 0.000 0.973 160 D HN 0.488 nan 8.370 nan 0.000 0.460 161 E N 0.891 121.093 120.200 0.004 0.000 2.038 161 E HA -0.226 4.124 4.350 0.000 0.000 0.195 161 E C 1.995 178.651 176.600 0.094 0.000 1.000 161 E CA 1.361 57.767 56.400 0.009 0.000 0.803 161 E CB -0.064 29.631 29.700 -0.008 0.000 0.750 161 E HN 0.145 nan 8.360 nan 0.000 0.448 162 A N 1.227 124.107 122.820 0.100 0.000 1.908 162 A HA -0.192 4.129 4.320 0.000 0.000 0.218 162 A C 2.189 179.814 177.584 0.069 0.000 1.181 162 A CA 1.552 53.648 52.037 0.097 0.000 0.627 162 A CB -0.766 18.155 19.000 -0.131 0.000 0.818 162 A HN 0.419 nan 8.150 nan 0.000 0.445 163 L N -1.178 120.071 121.223 0.043 0.000 2.017 163 L HA -0.125 4.215 4.340 0.000 0.000 0.208 163 L C 2.215 179.119 176.870 0.056 0.000 1.073 163 L CA 2.529 57.391 54.840 0.038 0.000 0.745 163 L CB -0.986 41.090 42.059 0.027 0.000 0.894 163 L HN 0.463 nan 8.230 nan 0.000 0.432 164 F N -0.146 119.765 119.950 -0.065 0.000 2.091 164 F HA -0.252 4.275 4.527 0.000 0.000 0.299 164 F C 2.040 177.803 175.800 -0.061 0.000 1.103 164 F CA 2.028 59.974 58.000 -0.090 0.000 1.228 164 F CB -0.572 38.327 39.000 -0.167 0.000 0.984 164 F HN 0.092 nan 8.300 nan 0.000 0.477 165 L N -0.450 120.573 121.223 -0.334 0.000 2.093 165 L HA -0.183 4.157 4.340 0.000 0.000 0.208 165 L C 2.450 179.256 176.870 -0.107 0.000 1.085 165 L CA 0.782 55.428 54.840 -0.322 0.000 0.755 165 L CB -0.789 41.295 42.059 0.042 0.000 0.904 165 L HN 0.302 nan 8.230 nan 0.000 0.435 166 L N 0.200 121.421 121.223 -0.003 0.000 2.017 166 L HA -0.211 4.129 4.340 0.000 0.000 0.208 166 L C 2.286 179.164 176.870 0.014 0.000 1.073 166 L CA 1.854 56.736 54.840 0.070 0.000 0.745 166 L CB -0.318 41.778 42.059 0.062 0.000 0.894 166 L HN 0.089 nan 8.230 nan 0.000 0.432 167 I N -2.220 118.311 120.570 -0.066 0.000 2.233 167 I HA -0.228 3.942 4.170 0.000 0.000 0.243 167 I C 2.473 178.531 176.117 -0.099 0.000 1.093 167 I CA 1.007 62.266 61.300 -0.068 0.000 1.380 167 I CB -0.406 37.558 38.000 -0.059 0.000 1.067 167 I HN 0.094 nan 8.210 nan 0.000 0.413 168 V N 1.270 121.030 119.914 -0.256 0.000 2.343 168 V HA -0.211 3.909 4.120 0.000 0.000 0.247 168 V C 2.596 178.637 176.094 -0.088 0.000 1.051 168 V CA 2.122 64.270 62.300 -0.253 0.000 1.036 168 V CB -0.047 31.415 31.823 -0.602 0.000 0.654 168 V HN 0.437 nan 8.190 nan 0.000 0.451 169 V N -1.682 118.195 119.914 -0.062 0.000 2.568 169 V HA -0.307 3.813 4.120 0.000 0.000 0.253 169 V C 2.078 178.193 176.094 0.034 0.000 1.072 169 V CA 2.329 64.625 62.300 -0.008 0.000 1.084 169 V CB -0.924 30.882 31.823 -0.028 0.000 0.676 169 V HN 0.655 nan 8.190 nan 0.000 0.469 170 Q N -0.893 118.948 119.800 0.069 0.000 2.123 170 Q HA 0.088 4.428 4.340 0.000 0.000 0.196 170 Q C 2.323 178.388 176.000 0.108 0.000 0.958 170 Q CA 1.363 57.221 55.803 0.092 0.000 0.841 170 Q CB -0.183 28.597 28.738 0.071 0.000 0.915 170 Q HN 0.490 nan 8.270 nan 0.000 0.455 171 M N -0.140 119.520 119.600 0.099 0.000 2.296 171 M HA -0.085 4.396 4.480 0.000 0.000 0.265 171 M C 1.850 178.329 176.300 0.298 0.000 1.064 171 M CA 1.124 56.534 55.300 0.183 0.000 1.109 171 M CB -0.220 32.432 32.600 0.086 0.000 1.396 171 M HN 0.083 nan 8.290 nan 0.000 0.430 172 V N -1.533 118.506 119.914 0.207 0.000 2.870 172 V HA 0.181 4.301 4.120 0.000 0.000 0.232 172 V C 2.405 178.562 176.094 0.105 0.000 1.161 172 V CA 1.318 63.773 62.300 0.258 0.000 1.204 172 V CB -0.937 31.053 31.823 0.278 0.000 1.003 172 V HN 0.387 nan 8.190 nan 0.000 0.499 173 G N 0.032 108.850 108.800 0.030 0.000 2.434 173 G HA2 -0.160 3.800 3.960 0.000 0.000 0.214 173 G HA3 -0.160 3.800 3.960 0.000 0.000 0.214 173 G C 1.367 176.189 174.900 -0.129 0.000 1.202 173 G CA 0.736 45.786 45.100 -0.083 0.000 0.788 173 G HN 0.448 nan 8.290 nan 0.000 0.539 174 E N 1.041 121.218 120.200 -0.039 0.000 2.110 174 E HA -0.076 4.274 4.350 0.000 0.000 0.193 174 E C 2.888 179.543 176.600 0.091 0.000 0.988 174 E CA 1.036 57.458 56.400 0.037 0.000 0.804 174 E CB -0.519 29.262 29.700 0.136 0.000 0.745 174 E HN 0.362 nan 8.360 nan 0.000 0.458 175 A N 1.508 124.386 122.820 0.096 0.000 1.969 175 A HA -0.028 4.292 4.320 0.000 0.000 0.218 175 A C 2.408 179.979 177.584 -0.023 0.000 1.169 175 A CA 1.717 53.816 52.037 0.102 0.000 0.635 175 A CB -0.415 18.696 19.000 0.185 0.000 0.810 175 A HN 0.259 nan 8.150 nan 0.000 0.445 176 A N 0.110 122.871 122.820 -0.097 0.000 1.873 176 A HA -0.150 4.170 4.320 0.000 0.000 0.215 176 A C 2.233 179.673 177.584 -0.239 0.000 1.186 176 A CA 1.446 53.372 52.037 -0.185 0.000 0.616 176 A CB -0.456 18.419 19.000 -0.208 0.000 0.823 176 A HN 0.550 nan 8.150 nan 0.000 0.442 177 R N -2.009 118.267 120.500 -0.373 0.000 2.081 177 R HA -0.031 4.310 4.340 0.000 0.000 0.235 177 R C -0.542 175.367 176.300 -0.651 0.000 1.131 177 R CA 0.954 56.627 56.100 -0.712 0.000 0.960 177 R CB -0.185 29.323 30.300 -1.321 0.000 0.856 177 R HN 0.492 nan 8.270 nan 0.000 0.436 178 F N -0.028 119.866 119.950 -0.094 0.000 2.553 178 F HA 0.300 4.828 4.527 0.000 0.000 0.335 178 F C 0.768 176.598 175.800 0.051 0.000 1.148 178 F CA -0.878 57.133 58.000 0.019 0.000 0.963 178 F CB 1.876 40.925 39.000 0.081 0.000 1.217 178 F HN -0.326 nan 8.300 nan 0.000 0.441 179 K N 1.883 122.402 120.400 0.200 0.000 2.280 179 K HA -0.210 4.110 4.320 0.000 0.000 0.202 179 K C 1.506 178.225 176.600 0.198 0.000 1.047 179 K CA 1.202 57.572 56.287 0.138 0.000 0.942 179 K CB -0.075 32.472 32.500 0.079 0.000 0.739 179 K HN 0.666 nan 8.250 nan 0.000 0.457 180 Y N 1.843 122.254 120.300 0.185 0.000 2.102 180 Y HA -0.288 4.263 4.550 0.000 0.000 0.280 180 Y C 1.952 177.922 175.900 0.118 0.000 1.178 180 Y CA 1.691 59.886 58.100 0.159 0.000 1.146 180 Y CB -0.122 38.449 38.460 0.185 0.000 0.968 180 Y HN -0.053 nan 8.280 nan 0.000 0.504 181 I N -0.293 120.467 120.570 0.317 0.000 2.286 181 I HA -0.241 3.930 4.170 0.000 0.000 0.245 181 I C 2.478 178.703 176.117 0.180 0.000 1.104 181 I CA 1.587 63.015 61.300 0.214 0.000 1.397 181 I CB -0.529 37.605 38.000 0.222 0.000 1.072 181 I HN 0.301 nan 8.210 nan 0.000 0.417 182 E N 1.584 121.891 120.200 0.178 0.000 2.049 182 E HA -0.283 4.067 4.350 0.000 0.000 0.198 182 E C 1.895 178.595 176.600 0.167 0.000 1.007 182 E CA 1.825 58.333 56.400 0.179 0.000 0.809 182 E CB -0.003 29.712 29.700 0.025 0.000 0.749 182 E HN 0.416 nan 8.360 nan 0.000 0.450 183 N N 0.861 119.603 118.700 0.071 0.000 2.166 183 N HA -0.161 4.580 4.740 0.000 0.000 0.186 183 N C 1.981 177.493 175.510 0.004 0.000 1.019 183 N CA 0.767 53.828 53.050 0.019 0.000 0.856 183 N CB -0.420 38.042 38.487 -0.042 0.000 0.993 183 N HN 0.261 nan 8.380 nan 0.000 0.426 184 L N 0.660 121.864 121.223 -0.032 0.000 2.042 184 L HA -0.156 4.184 4.340 0.000 0.000 0.210 184 L C 1.897 178.798 176.870 0.051 0.000 1.076 184 L CA 1.009 55.828 54.840 -0.034 0.000 0.749 184 L CB -0.165 41.862 42.059 -0.053 0.000 0.893 184 L HN -0.031 nan 8.230 nan 0.000 0.432 185 V N 0.240 120.230 119.914 0.127 0.000 2.261 185 V HA -0.338 3.782 4.120 0.000 0.000 0.246 185 V C 2.437 178.707 176.094 0.293 0.000 1.047 185 V CA 1.864 64.267 62.300 0.173 0.000 1.015 185 V CB -0.494 31.464 31.823 0.226 0.000 0.642 185 V HN 0.392 nan 8.190 nan 0.000 0.446 186 L N 0.382 121.778 121.223 0.290 0.000 2.042 186 L HA -0.184 4.157 4.340 0.000 0.000 0.210 186 L C 2.219 179.175 176.870 0.144 0.000 1.076 186 L CA 1.577 56.540 54.840 0.205 0.000 0.749 186 L CB -0.740 41.364 42.059 0.076 0.000 0.893 186 L HN 0.417 nan 8.230 nan 0.000 0.432 187 N N -0.087 118.668 118.700 0.092 0.000 2.467 187 N HA -0.050 4.691 4.740 0.000 0.000 0.184 187 N C 0.474 176.023 175.510 0.065 0.000 1.106 187 N CA 0.591 53.672 53.050 0.051 0.000 0.892 187 N CB 0.023 38.510 38.487 0.001 0.000 0.969 187 N HN 0.416 nan 8.380 nan 0.000 0.454 188 N N -0.195 118.563 118.700 0.097 0.000 2.553 188 N HA 0.087 4.827 4.740 0.000 0.000 0.298 188 N C 0.041 175.600 175.510 0.082 0.000 1.596 188 N CA -0.163 52.925 53.050 0.063 0.000 0.910 188 N CB 0.194 38.690 38.487 0.014 0.000 1.336 188 N HN 0.046 nan 8.380 nan 0.000 0.497 189 F N 1.399 121.336 119.950 -0.022 0.000 2.293 189 F HA 0.071 4.598 4.527 0.000 0.000 0.297 189 F C 1.475 177.257 175.800 -0.029 0.000 1.089 189 F CA 1.080 59.064 58.000 -0.027 0.000 1.377 189 F CB 0.573 39.567 39.000 -0.010 0.000 1.051 189 F HN -0.025 nan 8.300 nan 0.000 0.511 190 D N -0.700 119.763 120.400 0.105 0.000 2.369 190 D HA 0.057 4.697 4.640 0.000 0.000 0.211 190 D C 0.716 177.010 176.300 -0.011 0.000 1.077 190 D CA 0.484 54.518 54.000 0.056 0.000 0.842 190 D CB 0.045 40.906 40.800 0.102 0.000 0.947 190 D HN 0.226 nan 8.370 nan 0.000 0.509 191 T N -2.599 111.935 114.554 -0.033 0.000 2.927 191 T HA 0.578 4.928 4.350 0.000 0.000 0.281 191 T C 1.343 176.003 174.700 -0.066 0.000 0.998 191 T CA -0.515 61.562 62.100 -0.039 0.000 1.019 191 T CB 2.279 71.129 68.868 -0.029 0.000 1.061 191 T HN -0.134 nan 8.240 nan 0.000 0.518 192 A N 0.681 123.468 122.820 -0.054 0.000 1.970 192 A HA 0.071 4.392 4.320 0.000 0.000 0.216 192 A C 2.339 179.885 177.584 -0.063 0.000 1.170 192 A CA 0.609 52.610 52.037 -0.061 0.000 0.645 192 A CB -0.609 18.363 19.000 -0.046 0.000 0.816 192 A HN 0.695 nan 8.150 nan 0.000 0.447 193 K N -0.485 119.883 120.400 -0.053 0.000 2.026 193 K HA -0.071 4.249 4.320 0.000 0.000 0.208 193 K C 0.814 177.376 176.600 -0.063 0.000 1.048 193 K CA 1.284 57.541 56.287 -0.051 0.000 0.929 193 K CB -0.357 32.118 32.500 -0.041 0.000 0.713 193 K HN 0.685 nan 8.250 nan 0.000 0.439 194 E N -1.397 118.761 120.200 -0.070 0.000 3.213 194 E HA -0.261 4.089 4.350 0.000 0.000 0.374 194 E C -0.548 176.019 176.600 -0.055 0.000 1.500 194 E CA 1.602 57.955 56.400 -0.079 0.000 1.497 194 E CB -0.829 28.799 29.700 -0.120 0.000 1.692 194 E HN -0.015 nan 8.360 nan 0.000 0.494 195 V N 1.738 121.618 119.914 -0.056 0.000 2.311 195 V HA 0.461 4.581 4.120 0.000 0.000 0.275 195 V C -0.249 175.818 176.094 -0.045 0.000 1.022 195 V CA 0.077 62.351 62.300 -0.043 0.000 0.830 195 V CB 0.978 32.781 31.823 -0.034 0.000 1.012 195 V HN 0.427 nan 8.190 nan 0.000 0.452 196 E N 6.003 126.177 120.200 -0.043 0.000 2.406 196 E HA 0.444 4.794 4.350 0.000 0.000 0.297 196 E C -2.786 173.790 176.600 -0.040 0.000 0.917 196 E CA -1.125 55.249 56.400 -0.043 0.000 0.795 196 E CB 2.628 32.303 29.700 -0.042 0.000 1.285 196 E HN 0.581 nan 8.360 nan 0.000 0.400 197 P HA 0.182 nan 4.420 nan 0.000 0.276 197 P C -0.318 176.952 177.300 -0.050 0.000 1.244 197 P CA -0.547 62.525 63.100 -0.047 0.000 0.801 197 P CB 0.756 32.428 31.700 -0.047 0.000 1.006 198 V N 3.276 123.156 119.914 -0.056 0.000 2.493 198 V HA 0.035 4.155 4.120 0.000 0.000 0.292 198 V C -1.774 174.285 176.094 -0.059 0.000 1.016 198 V CA -0.764 61.502 62.300 -0.055 0.000 1.097 198 V CB -0.527 31.254 31.823 -0.070 0.000 0.947 198 V HN 0.621 nan 8.190 nan 0.000 0.479 199 P HA 0.082 nan 4.420 nan 0.000 0.268 199 P C 0.482 177.738 177.300 -0.074 0.000 1.208 199 P CA -0.163 62.903 63.100 -0.056 0.000 0.777 199 P CB 0.546 32.223 31.700 -0.038 0.000 0.875 200 D N 1.503 121.848 120.400 -0.093 0.000 2.158 200 D HA -0.163 4.477 4.640 0.000 0.000 0.197 200 D C 1.772 177.999 176.300 -0.122 0.000 0.995 200 D CA 1.468 55.405 54.000 -0.106 0.000 0.846 200 D CB -0.173 40.565 40.800 -0.103 0.000 0.941 200 D HN 0.400 nan 8.370 nan 0.000 0.456 201 R N 0.205 120.603 120.500 -0.170 0.000 2.148 201 R HA -0.039 4.302 4.340 0.000 0.000 0.227 201 R C 2.333 178.534 176.300 -0.165 0.000 1.103 201 R CA 0.330 56.281 56.100 -0.248 0.000 0.983 201 R CB -0.134 29.778 30.300 -0.647 0.000 0.874 201 R HN 0.099 nan 8.270 nan 0.000 0.451 202 V N 1.422 121.294 119.914 -0.070 0.000 2.261 202 V HA -0.256 3.864 4.120 0.000 0.000 0.246 202 V C 2.278 178.289 176.094 -0.138 0.000 1.047 202 V CA 1.534 63.798 62.300 -0.060 0.000 1.015 202 V CB -0.363 31.471 31.823 0.018 0.000 0.642 202 V HN 0.226 nan 8.190 nan 0.000 0.446 203 I N -0.195 120.295 120.570 -0.133 0.000 2.208 203 I HA -0.251 3.919 4.170 0.000 0.000 0.245 203 I C 2.360 178.388 176.117 -0.148 0.000 1.097 203 I CA 1.891 63.089 61.300 -0.170 0.000 1.363 203 I CB -1.068 36.820 38.000 -0.187 0.000 1.051 203 I HN 0.280 nan 8.210 nan 0.000 0.413 204 I N 0.302 120.807 120.570 -0.108 0.000 2.179 204 I HA -0.296 3.874 4.170 0.000 0.000 0.242 204 I C 2.601 178.676 176.117 -0.069 0.000 1.088 204 I CA 1.208 62.477 61.300 -0.051 0.000 1.357 204 I CB -0.285 37.739 38.000 0.040 0.000 1.051 204 I HN 0.150 nan 8.210 nan 0.000 0.409 205 L N 0.344 121.457 121.223 -0.183 0.000 2.046 205 L HA -0.227 4.113 4.340 0.000 0.000 0.208 205 L C 2.479 179.124 176.870 -0.374 0.000 1.077 205 L CA 1.549 56.116 54.840 -0.454 0.000 0.747 205 L CB -0.684 40.790 42.059 -0.974 0.000 0.896 205 L HN 0.277 nan 8.230 nan 0.000 0.432 206 E N 0.234 120.293 120.200 -0.234 0.000 2.160 206 E HA -0.215 4.136 4.350 0.000 0.000 0.195 206 E C 1.142 177.873 176.600 0.220 0.000 0.991 206 E CA 1.318 57.748 56.400 0.052 0.000 0.810 206 E CB -0.206 29.523 29.700 0.047 0.000 0.742 206 E HN 0.581 nan 8.360 nan 0.000 0.466 207 N N 0.258 119.040 118.700 0.136 0.000 2.276 207 N HA 0.071 4.812 4.740 0.000 0.000 0.212 207 N C 0.081 175.718 175.510 0.212 0.000 1.127 207 N CA -0.088 53.079 53.050 0.195 0.000 0.834 207 N CB 0.537 39.088 38.487 0.106 0.000 1.014 207 N HN 0.009 nan 8.380 nan 0.000 0.491 208 N N -0.917 117.937 118.700 0.257 0.000 2.307 208 N HA 0.010 4.750 4.740 0.000 0.000 0.248 208 N C 0.090 175.855 175.510 0.426 0.000 1.322 208 N CA -0.171 53.031 53.050 0.254 0.000 0.861 208 N CB 0.270 38.835 38.487 0.129 0.000 1.303 208 N HN 0.312 nan 8.380 nan 0.000 0.498 209 W N 1.965 123.478 121.300 0.355 0.000 2.379 209 W HA 0.075 4.736 4.660 0.000 0.000 0.307 209 W C 2.018 178.669 176.519 0.221 0.000 1.200 209 W CA 1.911 59.469 57.345 0.355 0.000 1.297 209 W CB -0.619 29.006 29.460 0.275 0.000 1.140 209 W HN 0.066 nan 8.180 nan 0.000 0.507 210 G N 1.488 110.396 108.800 0.180 0.000 2.459 210 G HA2 -0.307 3.654 3.960 0.000 0.000 0.217 210 G HA3 -0.307 3.654 3.960 0.000 0.000 0.217 210 G C 1.509 176.400 174.900 -0.015 0.000 1.183 210 G CA 1.191 46.278 45.100 -0.023 0.000 0.776 210 G HN 0.288 nan 8.290 nan 0.000 0.552 211 L N 0.362 121.615 121.223 0.050 0.000 1.990 211 L HA -0.047 4.293 4.340 0.000 0.000 0.213 211 L C 2.856 179.713 176.870 -0.021 0.000 1.072 211 L CA 1.794 56.635 54.840 0.002 0.000 0.755 211 L CB -0.839 41.228 42.059 0.013 0.000 0.889 211 L HN 0.266 nan 8.230 nan 0.000 0.432 212 L N -0.931 120.335 121.223 0.072 0.000 2.156 212 L HA -0.156 4.184 4.340 0.000 0.000 0.208 212 L C 2.524 179.498 176.870 0.174 0.000 1.095 212 L CA 0.841 55.760 54.840 0.133 0.000 0.770 212 L CB -0.299 41.955 42.059 0.324 0.000 0.914 212 L HN 0.220 nan 8.230 nan 0.000 0.439 213 S N -0.368 115.387 115.700 0.092 0.000 2.355 213 S HA -0.132 4.338 4.470 0.000 0.000 0.222 213 S C 2.045 176.506 174.600 -0.232 0.000 1.031 213 S CA 1.048 59.236 58.200 -0.018 0.000 0.993 213 S CB -0.157 62.974 63.200 -0.115 0.000 0.859 213 S HN 0.357 nan 8.310 nan 0.000 0.453 214 R N 1.175 121.561 120.500 -0.190 0.000 2.081 214 R HA -0.009 4.332 4.340 0.000 0.000 0.235 214 R C 2.581 178.755 176.300 -0.210 0.000 1.131 214 R CA 1.260 57.221 56.100 -0.232 0.000 0.960 214 R CB -0.512 29.693 30.300 -0.158 0.000 0.856 214 R HN 0.403 nan 8.270 nan 0.000 0.436 215 A N 1.132 123.874 122.820 -0.130 0.000 1.933 215 A HA -0.113 4.207 4.320 0.000 0.000 0.218 215 A C 2.332 179.981 177.584 0.108 0.000 1.175 215 A CA 1.697 53.702 52.037 -0.053 0.000 0.628 215 A CB -0.548 18.302 19.000 -0.249 0.000 0.814 215 A HN 0.408 nan 8.150 nan 0.000 0.444 216 A N -0.379 122.450 122.820 0.015 0.000 1.930 216 A HA -0.114 4.206 4.320 0.000 0.000 0.217 216 A C 2.084 179.488 177.584 -0.299 0.000 1.175 216 A CA 1.797 53.756 52.037 -0.131 0.000 0.627 216 A CB -0.428 18.232 19.000 -0.567 0.000 0.815 216 A HN 0.529 nan 8.150 nan 0.000 0.443 217 K N -0.209 119.847 120.400 -0.573 0.000 2.152 217 K HA -0.160 4.161 4.320 0.000 0.000 0.206 217 K C 1.531 177.942 176.600 -0.314 0.000 1.048 217 K CA 1.839 57.701 56.287 -0.709 0.000 0.933 217 K CB -0.169 31.714 32.500 -1.027 0.000 0.721 217 K HN 0.650 nan 8.250 nan 0.000 0.447 218 T N -2.548 111.886 114.554 -0.200 0.000 3.069 218 T HA 0.388 4.738 4.350 0.000 0.000 0.252 218 T C 0.434 175.108 174.700 -0.045 0.000 1.053 218 T CA -0.160 61.878 62.100 -0.103 0.000 0.964 218 T CB 0.425 69.245 68.868 -0.079 0.000 1.005 218 T HN 0.183 nan 8.240 nan 0.000 0.532 219 A N 1.839 124.634 122.820 -0.042 0.000 2.406 219 A HA 0.513 4.834 4.320 0.000 0.000 0.243 219 A C -0.068 177.477 177.584 -0.065 0.000 1.082 219 A CA -0.527 51.476 52.037 -0.056 0.000 0.786 219 A CB -0.165 18.733 19.000 -0.171 0.000 1.029 219 A HN 0.587 nan 8.150 nan 0.000 0.495 220 N N 0.960 119.621 118.700 -0.066 0.000 2.476 220 N HA 0.379 5.119 4.740 0.000 0.000 0.257 220 N C -0.900 174.573 175.510 -0.062 0.000 0.970 220 N CA -0.423 52.596 53.050 -0.051 0.000 0.938 220 N CB 0.696 39.163 38.487 -0.034 0.000 1.144 220 N HN 0.706 nan 8.380 nan 0.000 0.500 221 N N 1.981 120.649 118.700 -0.052 0.000 2.707 221 N HA -0.248 4.492 4.740 0.000 0.000 0.253 221 N C 0.775 176.237 175.510 -0.080 0.000 0.998 221 N CA 0.655 53.674 53.050 -0.052 0.000 0.751 221 N CB -0.792 37.672 38.487 -0.038 0.000 0.920 221 N HN 0.987 nan 8.380 nan 0.000 0.539 222 G N -2.563 106.165 108.800 -0.120 0.000 2.179 222 G HA2 -0.307 3.654 3.960 0.000 0.000 0.260 222 G HA3 -0.307 3.654 3.960 0.000 0.000 0.260 222 G C 0.062 174.769 174.900 -0.322 0.000 0.977 222 G CA 0.218 45.201 45.100 -0.195 0.000 0.641 222 G HN 0.441 nan 8.290 nan 0.000 0.533 223 V N 2.114 121.879 119.914 -0.247 0.000 2.347 223 V HA 0.581 4.702 4.120 0.000 0.000 0.280 223 V C 0.566 176.543 176.094 -0.195 0.000 1.021 223 V CA -1.038 61.130 62.300 -0.218 0.000 0.847 223 V CB 0.658 32.430 31.823 -0.085 0.000 0.990 223 V HN 0.217 nan 8.190 nan 0.000 0.444 224 F N 3.064 123.001 119.950 -0.023 0.000 2.607 224 F HA 0.053 4.580 4.527 0.000 0.000 0.374 224 F C 1.581 177.359 175.800 -0.037 0.000 1.104 224 F CA 0.243 58.220 58.000 -0.039 0.000 1.296 224 F CB 0.333 39.306 39.000 -0.045 0.000 1.085 224 F HN 0.547 nan 8.300 nan 0.000 0.584 225 Q N 1.601 121.490 119.800 0.149 0.000 2.062 225 Q HA -0.160 4.180 4.340 0.000 0.000 0.209 225 Q C 0.170 176.205 176.000 0.058 0.000 0.996 225 Q CA 2.030 57.870 55.803 0.063 0.000 0.859 225 Q CB -0.275 28.480 28.738 0.029 0.000 0.920 225 Q HN 0.693 nan 8.270 nan 0.000 0.415 226 T N 2.106 116.696 114.554 0.060 0.000 2.807 226 T HA 0.522 4.872 4.350 0.000 0.000 0.279 226 T C -2.606 172.118 174.700 0.039 0.000 0.993 226 T CA -1.553 60.566 62.100 0.031 0.000 0.970 226 T CB 1.707 70.571 68.868 -0.006 0.000 0.950 226 T HN 0.050 nan 8.240 nan 0.000 0.441 227 P HA 0.233 nan 4.420 nan 0.000 0.267 227 P C -0.784 176.480 177.300 -0.060 0.000 1.200 227 P CA -0.236 62.883 63.100 0.030 0.000 0.772 227 P CB 0.467 32.186 31.700 0.031 0.000 0.855 228 L N 1.461 122.602 121.223 -0.138 0.000 2.334 228 L HA 0.523 4.863 4.340 0.000 0.000 0.273 228 L C -0.316 176.468 176.870 -0.142 0.000 1.013 228 L CA -1.104 53.609 54.840 -0.211 0.000 0.816 228 L CB 1.845 43.651 42.059 -0.421 0.000 1.278 228 L HN 0.017 nan 8.230 nan 0.000 0.431 229 V N 3.903 123.754 119.914 -0.105 0.000 2.276 229 V HA 0.303 4.423 4.120 0.000 0.000 0.268 229 V C 0.094 176.160 176.094 -0.046 0.000 1.032 229 V CA -0.371 61.898 62.300 -0.051 0.000 0.810 229 V CB 0.962 32.774 31.823 -0.018 0.000 1.060 229 V HN 0.491 nan 8.190 nan 0.000 0.446 230 L N 4.723 125.914 121.223 -0.054 0.000 2.367 230 L HA 0.602 4.942 4.340 0.000 0.000 0.275 230 L C 0.797 177.687 176.870 0.033 0.000 1.129 230 L CA 0.337 55.158 54.840 -0.031 0.000 0.839 230 L CB 1.127 43.147 42.059 -0.066 0.000 1.133 230 L HN 0.739 nan 8.230 nan 0.000 0.453 231 T N -0.703 113.866 114.554 0.025 0.000 2.864 231 T HA 0.666 5.016 4.350 0.000 0.000 0.289 231 T C -0.588 174.123 174.700 0.019 0.000 1.082 231 T CA -0.849 61.269 62.100 0.030 0.000 1.009 231 T CB 2.050 70.937 68.868 0.032 0.000 1.234 231 T HN 0.459 nan 8.240 nan 0.000 0.526 232 S N -0.566 115.128 115.700 -0.010 0.000 2.546 232 S HA 0.373 4.843 4.470 0.000 0.000 0.272 232 S C 0.379 174.929 174.600 -0.083 0.000 1.140 232 S CA -0.701 57.459 58.200 -0.067 0.000 0.920 232 S CB 0.871 63.964 63.200 -0.178 0.000 1.083 232 S HN 0.984 nan 8.310 nan 0.000 0.476 233 Y N 2.737 123.057 120.300 0.034 0.000 2.365 233 Y HA 0.094 4.644 4.550 0.001 0.000 0.287 233 Y C 1.686 177.597 175.900 0.018 0.000 1.162 233 Y CA 1.399 59.516 58.100 0.028 0.000 1.260 233 Y CB -0.561 37.921 38.460 0.037 0.000 0.976 233 Y HN 0.600 nan 8.280 nan 0.000 0.548 234 A N 0.885 123.320 122.820 -0.643 0.000 2.195 234 A HA 0.287 4.607 4.320 0.000 0.000 0.210 234 A C 0.743 178.200 177.584 -0.211 0.000 1.165 234 A CA 0.564 52.322 52.037 -0.465 0.000 0.806 234 A CB -0.458 18.126 19.000 -0.694 0.000 0.847 234 A HN 0.505 nan 8.150 nan 0.000 0.482 235 V N -1.306 118.508 119.914 -0.165 0.000 2.260 235 V HA 0.372 4.492 4.120 0.000 0.000 0.263 235 V C -3.060 173.008 176.094 -0.043 0.000 1.036 235 V CA -2.519 59.727 62.300 -0.090 0.000 0.874 235 V CB 0.415 32.184 31.823 -0.091 0.000 1.116 235 V HN 0.168 nan 8.190 nan 0.000 0.454 236 P HA 0.310 nan 4.420 nan 0.000 0.268 236 P C 1.074 178.375 177.300 0.002 0.000 1.204 236 P CA 1.561 64.666 63.100 0.008 0.000 0.768 236 P CB 1.288 33.001 31.700 0.022 0.000 0.842 237 G N 1.144 109.950 108.800 0.009 0.000 2.157 237 G HA2 -0.170 3.791 3.960 0.000 0.000 0.248 237 G HA3 -0.170 3.791 3.960 0.000 0.000 0.248 237 G C -0.145 174.757 174.900 0.004 0.000 0.979 237 G CA -0.049 45.056 45.100 0.007 0.000 0.650 237 G HN 0.560 nan 8.290 nan 0.000 0.529 238 V N 1.130 121.045 119.914 0.002 0.000 2.715 238 V HA 0.769 4.889 4.120 0.000 0.000 0.310 238 V C 0.155 176.263 176.094 0.024 0.000 1.054 238 V CA -0.163 62.139 62.300 0.002 0.000 0.928 238 V CB 1.849 33.660 31.823 -0.020 0.000 1.007 238 V HN 0.625 nan 8.190 nan 0.000 0.437 239 E N 2.441 122.669 120.200 0.046 0.000 2.416 239 E HA 0.510 4.860 4.350 0.000 0.000 0.273 239 E C -2.001 174.706 176.600 0.178 0.000 0.935 239 E CA -0.934 55.519 56.400 0.089 0.000 0.784 239 E CB 2.613 32.355 29.700 0.070 0.000 1.301 239 E HN 0.494 nan 8.360 nan 0.000 0.454 240 W N 2.370 123.648 121.300 -0.037 0.000 2.587 240 W HA 0.410 5.070 4.660 0.000 0.000 0.324 240 W C -1.164 175.341 176.519 -0.023 0.000 1.008 240 W CA -1.319 56.006 57.345 -0.034 0.000 1.265 240 W CB 1.229 30.653 29.460 -0.061 0.000 1.328 240 W HN 0.520 nan 8.180 nan 0.000 0.432 241 R N 4.901 125.562 120.500 0.270 0.000 2.202 241 R HA 0.466 4.806 4.340 0.000 0.000 0.334 241 R C -0.409 175.863 176.300 -0.048 0.000 1.036 241 R CA -0.482 55.652 56.100 0.056 0.000 0.878 241 R CB 1.248 31.605 30.300 0.095 0.000 1.067 241 R HN 0.338 nan 8.270 nan 0.000 0.457 242 V N -0.233 119.569 119.914 -0.187 0.000 2.769 242 V HA 0.513 4.633 4.120 0.000 0.000 0.312 242 V C 0.680 176.812 176.094 0.063 0.000 1.061 242 V CA -0.653 61.550 62.300 -0.162 0.000 0.931 242 V CB 1.869 33.446 31.823 -0.410 0.000 1.010 242 V HN 0.850 nan 8.190 nan 0.000 0.433 243 T N -1.055 113.595 114.554 0.160 0.000 2.955 243 T HA 0.264 4.615 4.350 0.000 0.000 0.251 243 T C 0.713 175.534 174.700 0.201 0.000 1.002 243 T CA 0.709 62.946 62.100 0.229 0.000 0.970 243 T CB 0.062 68.994 68.868 0.107 0.000 1.091 243 T HN 1.201 nan 8.240 nan 0.000 0.495 244 T N -0.647 113.954 114.554 0.077 0.000 2.887 244 T HA 0.642 4.993 4.350 0.000 0.000 0.288 244 T C 1.125 175.668 174.700 -0.261 0.000 1.021 244 T CA -0.611 61.364 62.100 -0.209 0.000 1.000 244 T CB 1.975 70.798 68.868 -0.075 0.000 1.034 244 T HN -0.174 nan 8.240 nan 0.000 0.467 245 V N 1.944 121.552 119.914 -0.511 0.000 2.332 245 V HA -0.139 3.981 4.120 0.000 0.000 0.248 245 V C 3.082 179.208 176.094 0.053 0.000 1.055 245 V CA 2.524 64.732 62.300 -0.153 0.000 1.038 245 V CB -1.408 30.365 31.823 -0.084 0.000 0.651 245 V HN 1.101 nan 8.190 nan 0.000 0.450 246 A N -0.617 122.214 122.820 0.018 0.000 1.978 246 A HA -0.282 4.039 4.320 0.000 0.000 0.220 246 A C 2.134 179.799 177.584 0.136 0.000 1.170 246 A CA 1.961 54.042 52.037 0.074 0.000 0.636 246 A CB -0.522 18.506 19.000 0.048 0.000 0.810 246 A HN 0.646 nan 8.150 nan 0.000 0.448 247 E N -0.510 119.773 120.200 0.137 0.000 2.160 247 E HA -0.145 4.206 4.350 0.000 0.000 0.195 247 E C 1.695 178.475 176.600 0.300 0.000 0.991 247 E CA 1.591 58.120 56.400 0.216 0.000 0.810 247 E CB -0.200 29.587 29.700 0.144 0.000 0.742 247 E HN 0.689 nan 8.360 nan 0.000 0.466 248 V N -2.148 117.877 119.914 0.185 0.000 3.621 248 V HA 0.101 4.221 4.120 0.000 0.000 0.285 248 V C -0.121 176.190 176.094 0.361 0.000 1.346 248 V CA -0.137 62.257 62.300 0.158 0.000 1.104 248 V CB -0.430 31.389 31.823 -0.007 0.000 0.913 248 V HN 0.129 nan 8.190 nan 0.000 0.432 249 E N 1.540 121.947 120.200 0.344 0.000 2.273 249 E HA -0.189 4.162 4.350 0.000 0.000 0.177 249 E C -0.210 176.559 176.600 0.282 0.000 1.511 249 E CA 0.136 56.721 56.400 0.309 0.000 0.675 249 E CB -1.012 28.918 29.700 0.384 0.000 1.094 249 E HN 0.502 nan 8.360 nan 0.000 0.348 250 I N 0.802 121.455 120.570 0.137 0.000 2.648 250 I HA 0.000 4.170 4.170 0.000 0.000 0.284 250 I C 1.859 177.894 176.117 -0.137 0.000 1.153 250 I CA 0.982 62.240 61.300 -0.071 0.000 1.426 250 I CB 0.708 38.429 38.000 -0.465 0.000 1.381 250 I HN 0.445 nan 8.210 nan 0.000 0.571 251 G N 6.777 115.465 108.800 -0.186 0.000 2.471 251 G HA2 0.159 4.119 3.960 0.000 0.000 0.211 251 G HA3 0.159 4.119 3.960 0.000 0.000 0.211 251 G C 0.389 175.166 174.900 -0.205 0.000 1.194 251 G CA 0.261 45.264 45.100 -0.162 0.000 0.816 251 G HN 0.510 nan 8.290 nan 0.000 0.545 252 I N -0.659 119.776 120.570 -0.225 0.000 2.692 252 I HA 0.509 4.679 4.170 0.000 0.000 0.293 252 I C -1.451 174.694 176.117 0.046 0.000 1.200 252 I CA -1.171 60.061 61.300 -0.114 0.000 1.036 252 I CB 2.184 40.175 38.000 -0.016 0.000 1.258 252 I HN -0.034 nan 8.210 nan 0.000 0.421 253 F N 6.284 126.299 119.950 0.109 0.000 2.389 253 F HA 0.362 4.889 4.527 0.000 0.000 0.337 253 F C 0.150 175.861 175.800 -0.148 0.000 1.112 253 F CA -0.269 57.734 58.000 0.005 0.000 1.192 253 F CB 1.054 40.041 39.000 -0.022 0.000 1.185 253 F HN 0.283 nan 8.300 nan 0.000 0.552 254 L N 2.846 123.765 121.223 -0.507 0.000 2.456 254 L HA 0.129 4.469 4.340 0.000 0.000 0.272 254 L C 0.101 176.872 176.870 -0.164 0.000 1.189 254 L CA 0.072 54.505 54.840 -0.677 0.000 0.846 254 L CB 0.139 41.395 42.059 -1.338 0.000 1.111 254 L HN 0.623 nan 8.230 nan 0.000 0.475 255 N N 2.720 121.370 118.700 -0.083 0.000 2.405 255 N HA 0.230 4.970 4.740 0.000 0.000 0.260 255 N C 0.186 175.708 175.510 0.020 0.000 1.152 255 N CA -0.115 52.950 53.050 0.025 0.000 0.948 255 N CB 0.564 39.050 38.487 -0.001 0.000 1.111 255 N HN 0.534 nan 8.380 nan 0.000 0.485 256 V N -0.486 119.478 119.914 0.084 0.000 2.982 256 V HA 0.354 4.475 4.120 0.000 0.000 0.368 256 V C -0.131 175.938 176.094 -0.042 0.000 1.350 256 V CA -0.588 61.690 62.300 -0.036 0.000 1.251 256 V CB -0.449 31.299 31.823 -0.125 0.000 1.284 256 V HN 0.436 nan 8.190 nan 0.000 0.533 257 D N 0.000 120.408 120.400 0.013 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 257 D CB 0.000 40.820 40.800 0.034 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683