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 3lnd_1_C DATA FIRST_RESID 4 DATA SEQUENCE ANQFFLLEEY TGSDYQYVGK LHSDQDRGDG SLKYILSGDG AGDLFIINEN DATA SEQUENCE TGDIQATKRL DREEKPVYIL RAQAVNRRTG RPVEPESEFI IKIHDINDNE DATA SEQUENCE PIFTKDVYTA TVPEMADVGT FVVQVTATDA DDPTYGNSAK VVYSILQGQP DATA SEQUENCE YFSVESETGI IKTALLNXXX XXREQYQVVI QAKDMGGQMG GLSGTTTVNI DATA SEQUENCE TLTD 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.404 177.584 -0.300 0.000 1.274 4 A CA 0.000 51.898 52.037 -0.231 0.000 0.836 4 A CB 0.000 18.752 19.000 -0.414 0.000 0.831 5 N N -0.415 118.077 118.700 -0.347 0.000 2.217 5 N HA 0.289 5.030 4.740 0.002 0.000 0.239 5 N C -0.475 174.917 175.510 -0.198 0.000 1.330 5 N CA 0.338 53.279 53.050 -0.182 0.000 0.838 5 N CB 1.032 39.477 38.487 -0.070 0.000 1.287 5 N HN 0.763 nan 8.380 nan 0.000 0.498 6 Q N 0.180 119.669 119.800 -0.518 0.000 2.430 6 Q HA 0.374 4.715 4.340 0.002 0.000 0.253 6 Q C -1.999 173.573 176.000 -0.712 0.000 0.945 6 Q CA -0.476 55.059 55.803 -0.447 0.000 0.964 6 Q CB 1.066 29.621 28.738 -0.306 0.000 1.460 6 Q HN 0.083 nan 8.270 nan 0.000 0.428 7 F N 2.499 122.352 119.950 -0.162 0.000 2.563 7 F HA 0.631 5.160 4.527 0.004 0.000 0.316 7 F C -0.642 175.003 175.800 -0.258 0.000 1.076 7 F CA -0.637 57.295 58.000 -0.114 0.000 0.921 7 F CB 1.429 40.385 39.000 -0.074 0.000 1.209 7 F HN 0.379 nan 8.300 nan 0.000 0.462 8 F N 2.338 122.395 119.950 0.179 0.000 2.458 8 F HA 0.731 5.259 4.527 0.001 0.000 0.330 8 F C -0.677 175.183 175.800 0.100 0.000 1.082 8 F CA -0.985 57.090 58.000 0.126 0.000 0.995 8 F CB 1.841 40.893 39.000 0.086 0.000 1.170 8 F HN 0.218 nan 8.300 nan 0.000 0.478 9 L N 3.803 125.196 121.223 0.282 0.000 2.528 9 L HA 0.424 4.765 4.340 0.002 0.000 0.267 9 L C -1.306 175.693 176.870 0.214 0.000 0.961 9 L CA -0.481 54.470 54.840 0.185 0.000 0.866 9 L CB 1.098 43.230 42.059 0.122 0.000 1.248 9 L HN 0.364 nan 8.230 nan 0.000 0.404 10 L N 3.485 124.815 121.223 0.179 0.000 2.543 10 L HA 0.043 4.384 4.340 0.002 0.000 0.285 10 L C 0.820 177.800 176.870 0.184 0.000 1.236 10 L CA 0.637 55.593 54.840 0.193 0.000 0.871 10 L CB 0.173 42.324 42.059 0.155 0.000 1.121 10 L HN 0.792 nan 8.230 nan 0.000 0.501 11 E N 1.940 122.249 120.200 0.182 0.000 2.345 11 E HA 0.166 4.517 4.350 0.002 0.000 0.259 11 E C -0.308 176.384 176.600 0.154 0.000 1.117 11 E CA -0.646 55.848 56.400 0.156 0.000 0.913 11 E CB 0.495 30.275 29.700 0.133 0.000 1.057 11 E HN 0.439 nan 8.360 nan 0.000 0.432 12 E N -0.495 119.790 120.200 0.142 0.000 2.271 12 E HA -0.256 4.095 4.350 0.002 0.000 0.223 12 E C -1.544 175.145 176.600 0.147 0.000 1.223 12 E CA 0.453 56.927 56.400 0.123 0.000 0.704 12 E CB -1.803 27.950 29.700 0.088 0.000 1.194 12 E HN 0.509 nan 8.360 nan 0.000 0.375 13 Y N -0.097 120.235 120.300 0.054 0.000 2.526 13 Y HA 0.170 4.721 4.550 0.003 0.000 0.330 13 Y C 1.714 177.639 175.900 0.042 0.000 1.156 13 Y CA 1.014 59.145 58.100 0.051 0.000 1.419 13 Y CB 0.761 39.255 38.460 0.057 0.000 1.250 13 Y HN 0.203 nan 8.280 nan 0.000 0.540 14 T N 1.457 115.684 114.554 -0.546 0.000 3.014 14 T HA 0.317 4.668 4.350 0.002 0.000 0.250 14 T C 1.004 175.372 174.700 -0.553 0.000 1.060 14 T CA 0.241 62.097 62.100 -0.407 0.000 1.040 14 T CB -0.451 68.287 68.868 -0.218 0.000 0.971 14 T HN 0.749 nan 8.240 nan 0.000 0.497 15 G N 1.312 109.421 108.800 -1.152 0.000 2.631 15 G HA2 0.367 4.328 3.960 0.002 0.000 0.271 15 G HA3 0.367 4.328 3.960 0.002 0.000 0.271 15 G C 0.729 175.518 174.900 -0.185 0.000 1.302 15 G CA 0.055 44.786 45.100 -0.616 0.000 1.002 15 G HN 0.530 nan 8.290 nan 0.000 0.519 16 S N -1.417 114.298 115.700 0.025 0.000 2.593 16 S HA 0.249 4.720 4.470 0.002 0.000 0.236 16 S C -0.030 174.629 174.600 0.098 0.000 0.991 16 S CA 0.343 58.580 58.200 0.061 0.000 0.963 16 S CB -0.004 63.200 63.200 0.008 0.000 0.865 16 S HN 0.708 nan 8.310 nan 0.000 0.488 17 D N -0.412 120.115 120.400 0.212 0.000 2.801 17 D HA 0.367 5.008 4.640 0.002 0.000 0.277 17 D C -0.930 175.493 176.300 0.206 0.000 1.125 17 D CA -0.877 53.172 54.000 0.081 0.000 1.102 17 D CB -0.202 40.608 40.800 0.015 0.000 1.400 17 D HN 0.001 nan 8.370 nan 0.000 0.601 18 Y N -0.127 120.184 120.300 0.018 0.000 2.326 18 Y HA 0.332 4.883 4.550 0.002 0.000 0.333 18 Y C 0.494 176.296 175.900 -0.164 0.000 1.240 18 Y CA -0.474 57.589 58.100 -0.061 0.000 1.365 18 Y CB 0.409 38.850 38.460 -0.031 0.000 1.289 18 Y HN 0.194 nan 8.280 nan 0.000 0.548 19 Q N 1.465 121.215 119.800 -0.083 0.000 2.290 19 Q HA 0.223 4.564 4.340 0.002 0.000 0.259 19 Q C -1.379 174.591 176.000 -0.050 0.000 0.941 19 Q CA -0.741 54.920 55.803 -0.236 0.000 0.912 19 Q CB 1.402 29.899 28.738 -0.402 0.000 1.244 19 Q HN 0.611 nan 8.270 nan 0.000 0.441 20 Y N 2.971 123.207 120.300 -0.106 0.000 2.587 20 Y HA 0.021 4.572 4.550 0.002 0.000 0.344 20 Y C 0.520 176.375 175.900 -0.075 0.000 1.061 20 Y CA 0.056 58.111 58.100 -0.075 0.000 1.370 20 Y CB 0.445 38.875 38.460 -0.051 0.000 1.163 20 Y HN 0.548 nan 8.280 nan 0.000 0.527 21 V N 5.266 124.817 119.914 -0.605 0.000 2.599 21 V HA 0.298 4.420 4.120 0.002 0.000 0.245 21 V C 1.157 176.789 176.094 -0.770 0.000 1.046 21 V CA 1.185 63.178 62.300 -0.512 0.000 1.065 21 V CB -0.566 31.003 31.823 -0.424 0.000 0.703 21 V HN 1.063 nan 8.190 nan 0.000 0.464 22 G N -0.227 107.742 108.800 -1.386 0.000 2.356 22 G HA2 0.260 4.221 3.960 0.002 0.000 0.288 22 G HA3 0.260 4.221 3.960 0.002 0.000 0.288 22 G C -1.433 172.944 174.900 -0.872 0.000 1.302 22 G CA -0.476 43.999 45.100 -1.041 0.000 0.887 22 G HN 0.169 nan 8.290 nan 0.000 0.521 23 K N -0.021 120.184 120.400 -0.326 0.000 2.471 23 K HA 0.684 5.005 4.320 0.002 0.000 0.252 23 K C -0.786 175.770 176.600 -0.072 0.000 0.938 23 K CA -0.813 55.368 56.287 -0.176 0.000 0.796 23 K CB 1.391 33.913 32.500 0.036 0.000 1.161 23 K HN 0.454 nan 8.250 nan 0.000 0.425 24 L N 4.096 125.180 121.223 -0.232 0.000 2.276 24 L HA 0.368 4.709 4.340 0.002 0.000 0.286 24 L C -0.366 176.383 176.870 -0.202 0.000 1.061 24 L CA -0.653 54.078 54.840 -0.182 0.000 0.807 24 L CB 0.834 42.705 42.059 -0.313 0.000 1.177 24 L HN 0.652 nan 8.230 nan 0.000 0.429 25 H N 1.620 120.631 119.070 -0.098 0.000 2.679 25 H HA 0.462 5.018 4.556 0.001 0.000 0.360 25 H C -0.553 174.835 175.328 0.100 0.000 1.105 25 H CA -0.614 55.435 56.048 0.002 0.000 1.196 25 H CB 1.695 31.460 29.762 0.005 0.000 1.636 25 H HN 0.611 nan 8.280 nan 0.000 0.531 26 S N 2.524 118.090 115.700 -0.224 0.000 2.578 26 S HA 0.088 4.560 4.470 0.002 0.000 0.283 26 S C 0.638 175.160 174.600 -0.131 0.000 1.195 26 S CA -0.416 57.719 58.200 -0.108 0.000 1.050 26 S CB 1.102 64.254 63.200 -0.079 0.000 1.012 26 S HN 0.794 nan 8.310 nan 0.000 0.511 27 D N 1.200 121.602 120.400 0.003 0.000 2.392 27 D HA -0.136 4.505 4.640 0.002 0.000 0.228 27 D C 0.687 176.994 176.300 0.012 0.000 1.003 27 D CA 0.607 54.633 54.000 0.045 0.000 0.917 27 D CB -0.089 40.736 40.800 0.041 0.000 0.890 27 D HN 0.748 nan 8.370 nan 0.000 0.532 28 Q N 0.010 119.786 119.800 -0.040 0.000 2.189 28 Q HA 0.042 4.383 4.340 0.002 0.000 0.223 28 Q C -0.308 175.654 176.000 -0.063 0.000 0.828 28 Q CA -0.373 55.405 55.803 -0.041 0.000 0.967 28 Q CB 0.879 29.589 28.738 -0.048 0.000 1.139 28 Q HN 0.063 nan 8.270 nan 0.000 0.497 29 D N 1.362 121.694 120.400 -0.113 0.000 2.344 29 D HA 0.048 4.689 4.640 0.002 0.000 0.253 29 D C 0.791 177.112 176.300 0.035 0.000 1.255 29 D CA 0.198 54.145 54.000 -0.089 0.000 0.894 29 D CB 0.609 41.270 40.800 -0.231 0.000 1.067 29 D HN 0.042 nan 8.370 nan 0.000 0.492 30 R N 2.307 122.823 120.500 0.026 0.000 2.189 30 R HA 0.050 4.391 4.340 0.002 0.000 0.223 30 R C 1.419 177.759 176.300 0.067 0.000 1.092 30 R CA 0.748 56.874 56.100 0.043 0.000 0.989 30 R CB 0.198 30.510 30.300 0.020 0.000 0.876 30 R HN 0.654 nan 8.270 nan 0.000 0.457 31 G N 1.388 110.238 108.800 0.083 0.000 2.184 31 G HA2 -0.203 3.759 3.960 0.002 0.000 0.206 31 G HA3 -0.203 3.759 3.960 0.002 0.000 0.206 31 G C -0.282 174.655 174.900 0.061 0.000 0.995 31 G CA 0.260 45.413 45.100 0.089 0.000 0.651 31 G HN 0.471 nan 8.290 nan 0.000 0.511 32 D N -0.342 120.085 120.400 0.045 0.000 2.589 32 D HA 0.596 5.237 4.640 0.002 0.000 0.268 32 D C 1.539 177.860 176.300 0.034 0.000 1.182 32 D CA 0.072 54.091 54.000 0.033 0.000 1.087 32 D CB -0.117 40.695 40.800 0.019 0.000 1.186 32 D HN 0.469 nan 8.370 nan 0.000 0.620 33 G N -1.045 107.768 108.800 0.022 0.000 3.233 33 G HA2 0.034 3.996 3.960 0.002 0.000 0.227 33 G HA3 0.034 3.996 3.960 0.002 0.000 0.227 33 G C 1.080 175.978 174.900 -0.005 0.000 1.175 33 G CA 0.071 45.181 45.100 0.018 0.000 0.781 33 G HN 0.306 nan 8.290 nan 0.000 0.542 34 S N 0.124 115.816 115.700 -0.013 0.000 2.393 34 S HA -0.159 4.313 4.470 0.002 0.000 0.235 34 S C 1.017 175.579 174.600 -0.064 0.000 1.061 34 S CA 1.553 59.732 58.200 -0.034 0.000 1.129 34 S CB -0.339 62.840 63.200 -0.035 0.000 1.011 34 S HN 0.509 nan 8.310 nan 0.000 0.436 35 L N -0.227 120.934 121.223 -0.103 0.000 2.304 35 L HA 0.861 5.203 4.340 0.002 0.000 0.268 35 L C -0.759 175.974 176.870 -0.227 0.000 1.010 35 L CA -1.206 53.522 54.840 -0.187 0.000 0.813 35 L CB 0.958 42.852 42.059 -0.275 0.000 1.315 35 L HN 0.045 nan 8.230 nan 0.000 0.445 36 K N -0.929 119.303 120.400 -0.280 0.000 2.443 36 K HA 0.669 4.991 4.320 0.002 0.000 0.251 36 K C -1.826 174.585 176.600 -0.314 0.000 0.972 36 K CA -0.606 55.558 56.287 -0.204 0.000 0.833 36 K CB 1.245 33.714 32.500 -0.053 0.000 1.317 36 K HN 0.497 nan 8.250 nan 0.000 0.441 37 Y N 1.414 121.708 120.300 -0.010 0.000 2.331 37 Y HA 0.464 5.015 4.550 0.001 0.000 0.338 37 Y C -0.231 175.670 175.900 0.003 0.000 0.992 37 Y CA -1.107 56.987 58.100 -0.011 0.000 1.121 37 Y CB 1.292 39.739 38.460 -0.020 0.000 1.184 37 Y HN 0.332 nan 8.280 nan 0.000 0.469 38 I N 4.732 125.381 120.570 0.132 0.000 2.460 38 I HA 0.329 4.501 4.170 0.002 0.000 0.298 38 I C -0.826 175.361 176.117 0.117 0.000 0.989 38 I CA -0.932 60.426 61.300 0.095 0.000 1.173 38 I CB 1.728 39.759 38.000 0.052 0.000 1.338 38 I HN 0.453 nan 8.210 nan 0.000 0.456 39 L N 6.067 127.351 121.223 0.101 0.000 2.362 39 L HA 0.597 4.939 4.340 0.002 0.000 0.275 39 L C -0.079 176.838 176.870 0.079 0.000 0.998 39 L CA 0.164 55.072 54.840 0.113 0.000 0.820 39 L CB 1.611 43.738 42.059 0.112 0.000 1.270 39 L HN 0.786 nan 8.230 nan 0.000 0.415 40 S N 2.580 118.323 115.700 0.072 0.000 2.667 40 S HA 1.054 5.525 4.470 0.002 0.000 0.292 40 S C -0.137 174.476 174.600 0.020 0.000 1.126 40 S CA -0.172 58.054 58.200 0.043 0.000 0.881 40 S CB 1.658 64.879 63.200 0.036 0.000 1.132 40 S HN 1.728 nan 8.310 nan 0.000 0.492 41 G N 0.510 109.320 108.800 0.017 0.000 2.396 41 G HA2 0.011 3.973 3.960 0.002 0.000 0.254 41 G HA3 0.011 3.973 3.960 0.002 0.000 0.254 41 G C -1.375 173.550 174.900 0.041 0.000 1.248 41 G CA -0.519 44.582 45.100 0.002 0.000 1.033 41 G HN 0.893 nan 8.290 nan 0.000 0.502 42 D N 1.726 122.160 120.400 0.056 0.000 2.662 42 D HA 0.361 5.002 4.640 0.002 0.000 0.237 42 D C 1.627 178.081 176.300 0.257 0.000 1.154 42 D CA 2.344 56.443 54.000 0.166 0.000 0.861 42 D CB -0.087 40.861 40.800 0.247 0.000 1.146 42 D HN 1.976 nan 8.370 nan 0.000 0.518 43 G N 2.910 111.816 108.800 0.176 0.000 2.321 43 G HA2 -0.235 3.726 3.960 0.002 0.000 0.287 43 G HA3 -0.235 3.726 3.960 0.002 0.000 0.287 43 G C 0.466 175.433 174.900 0.113 0.000 1.018 43 G CA 0.442 45.593 45.100 0.084 0.000 0.855 43 G HN 0.777 nan 8.290 nan 0.000 0.507 44 A N -0.825 122.068 122.820 0.121 0.000 2.347 44 A HA 0.760 5.082 4.320 0.002 0.000 0.287 44 A C 1.587 179.196 177.584 0.041 0.000 1.199 44 A CA 1.269 53.367 52.037 0.102 0.000 0.851 44 A CB 0.474 19.520 19.000 0.077 0.000 1.118 44 A HN 2.235 nan 8.150 nan 0.000 0.525 45 G N 2.463 111.274 108.800 0.018 0.000 2.697 45 G HA2 -0.244 3.718 3.960 0.002 0.000 0.200 45 G HA3 -0.244 3.718 3.960 0.002 0.000 0.200 45 G C 0.613 175.483 174.900 -0.050 0.000 1.106 45 G CA 1.006 46.100 45.100 -0.009 0.000 0.748 45 G HN 0.875 nan 8.290 nan 0.000 0.503 46 D N 0.444 120.794 120.400 -0.083 0.000 2.856 46 D HA 0.269 4.910 4.640 0.002 0.000 0.283 46 D C 2.403 178.554 176.300 -0.248 0.000 1.051 46 D CA 0.699 54.621 54.000 -0.129 0.000 0.965 46 D CB -0.546 40.199 40.800 -0.091 0.000 1.201 46 D HN 0.428 nan 8.370 nan 0.000 0.474 47 L N -0.901 120.120 121.223 -0.336 0.000 2.005 47 L HA 0.117 4.458 4.340 0.002 0.000 0.207 47 L C 0.146 176.491 176.870 -0.876 0.000 1.072 47 L CA 1.038 55.478 54.840 -0.667 0.000 0.744 47 L CB -0.004 41.522 42.059 -0.888 0.000 0.895 47 L HN -0.122 nan 8.230 nan 0.000 0.433 48 F N -0.512 119.298 119.950 -0.233 0.000 2.482 48 F HA 0.438 4.967 4.527 0.003 0.000 0.331 48 F C -0.081 175.609 175.800 -0.184 0.000 1.115 48 F CA -0.574 57.285 58.000 -0.235 0.000 0.955 48 F CB 1.480 40.353 39.000 -0.210 0.000 1.136 48 F HN -0.245 nan 8.300 nan 0.000 0.452 49 I N 4.371 124.918 120.570 -0.038 0.000 2.406 49 I HA 0.408 4.579 4.170 0.002 0.000 0.290 49 I C -0.619 175.481 176.117 -0.027 0.000 0.999 49 I CA -0.726 60.543 61.300 -0.052 0.000 1.124 49 I CB 1.966 39.895 38.000 -0.119 0.000 1.289 49 I HN 0.614 nan 8.210 nan 0.000 0.441 50 I N 6.063 126.633 120.570 -0.000 0.000 2.664 50 I HA 0.284 4.455 4.170 0.002 0.000 0.308 50 I C -0.101 176.024 176.117 0.013 0.000 0.984 50 I CA -0.439 60.857 61.300 -0.007 0.000 1.213 50 I CB 1.360 39.374 38.000 0.022 0.000 1.379 50 I HN 0.604 nan 8.210 nan 0.000 0.501 51 N N 3.350 122.054 118.700 0.006 0.000 2.469 51 N HA 0.092 4.833 4.740 0.002 0.000 0.253 51 N C 0.879 176.434 175.510 0.075 0.000 0.970 51 N CA -0.441 52.631 53.050 0.036 0.000 0.940 51 N CB 0.841 39.346 38.487 0.030 0.000 1.128 51 N HN 0.694 nan 8.380 nan 0.000 0.503 52 E N 2.890 123.147 120.200 0.096 0.000 2.171 52 E HA -0.273 4.078 4.350 0.002 0.000 0.197 52 E C 0.330 177.053 176.600 0.205 0.000 0.997 52 E CA 1.323 57.807 56.400 0.140 0.000 0.810 52 E CB -0.021 29.730 29.700 0.084 0.000 0.738 52 E HN 0.578 nan 8.360 nan 0.000 0.467 53 N N 0.018 118.811 118.700 0.155 0.000 2.373 53 N HA -0.022 4.720 4.740 0.002 0.000 0.181 53 N C 1.275 176.908 175.510 0.205 0.000 1.082 53 N CA 1.538 54.683 53.050 0.159 0.000 0.885 53 N CB 0.892 39.433 38.487 0.091 0.000 0.977 53 N HN 0.524 nan 8.380 nan 0.000 0.462 54 T N -5.053 109.587 114.554 0.145 0.000 2.980 54 T HA 0.323 4.674 4.350 0.002 0.000 0.252 54 T C 1.354 175.885 174.700 -0.281 0.000 0.962 54 T CA 0.737 62.855 62.100 0.030 0.000 0.932 54 T CB 0.825 69.703 68.868 0.017 0.000 1.188 54 T HN 0.136 nan 8.240 nan 0.000 0.500 55 G N 1.724 110.278 108.800 -0.410 0.000 2.176 55 G HA2 -0.185 3.776 3.960 0.002 0.000 0.253 55 G HA3 -0.185 3.776 3.960 0.002 0.000 0.253 55 G C -0.349 174.332 174.900 -0.365 0.000 0.979 55 G CA 0.026 44.689 45.100 -0.730 0.000 0.641 55 G HN 0.599 nan 8.290 nan 0.000 0.530 56 D N 0.517 120.801 120.400 -0.193 0.000 2.455 56 D HA 0.408 5.049 4.640 0.002 0.000 0.241 56 D C 0.853 177.050 176.300 -0.172 0.000 1.138 56 D CA 0.602 54.529 54.000 -0.121 0.000 0.877 56 D CB 0.873 41.700 40.800 0.044 0.000 1.187 56 D HN 0.397 nan 8.370 nan 0.000 0.451 57 I N 2.025 122.406 120.570 -0.314 0.000 2.474 57 I HA 0.229 4.400 4.170 0.002 0.000 0.294 57 I C 0.182 176.129 176.117 -0.284 0.000 1.005 57 I CA -0.656 60.468 61.300 -0.293 0.000 1.113 57 I CB 1.539 39.293 38.000 -0.410 0.000 1.289 57 I HN 0.009 nan 8.210 nan 0.000 0.436 58 Q N 4.018 123.729 119.800 -0.147 0.000 2.397 58 Q HA 0.757 5.098 4.340 0.002 0.000 0.275 58 Q C -1.103 174.805 176.000 -0.152 0.000 1.090 58 Q CA -0.981 54.751 55.803 -0.119 0.000 0.809 58 Q CB 3.018 31.749 28.738 -0.011 0.000 1.362 58 Q HN 0.764 nan 8.270 nan 0.000 0.431 59 A N 0.457 123.182 122.820 -0.157 0.000 2.312 59 A HA 0.541 4.862 4.320 0.002 0.000 0.328 59 A C 0.530 177.861 177.584 -0.422 0.000 1.158 59 A CA -0.314 51.575 52.037 -0.247 0.000 0.821 59 A CB 0.729 19.653 19.000 -0.127 0.000 1.170 59 A HN 0.803 nan 8.150 nan 0.000 0.490 60 T N -1.517 112.725 114.554 -0.520 0.000 3.132 60 T HA 0.433 4.785 4.350 0.002 0.000 0.274 60 T C 0.107 174.721 174.700 -0.144 0.000 1.011 60 T CA -0.002 61.799 62.100 -0.499 0.000 0.899 60 T CB -0.453 68.011 68.868 -0.673 0.000 1.089 60 T HN 0.569 nan 8.240 nan 0.000 0.543 61 K N 0.788 121.095 120.400 -0.156 0.000 2.551 61 K HA 0.439 4.760 4.320 0.002 0.000 0.269 61 K C -1.087 175.505 176.600 -0.013 0.000 0.949 61 K CA -0.837 55.411 56.287 -0.065 0.000 0.849 61 K CB 2.403 34.830 32.500 -0.123 0.000 1.411 61 K HN 0.083 nan 8.250 nan 0.000 0.432 62 R N 3.699 124.239 120.500 0.067 0.000 2.296 62 R HA 0.226 4.568 4.340 0.002 0.000 0.323 62 R C -0.931 175.411 176.300 0.070 0.000 1.067 62 R CA -0.105 56.064 56.100 0.115 0.000 0.946 62 R CB 0.055 30.431 30.300 0.126 0.000 0.991 62 R HN 0.485 nan 8.270 nan 0.000 0.448 63 L N 3.118 124.390 121.223 0.081 0.000 2.343 63 L HA 0.310 4.651 4.340 0.002 0.000 0.275 63 L C -0.239 176.698 176.870 0.112 0.000 1.056 63 L CA -0.750 54.143 54.840 0.089 0.000 0.804 63 L CB 1.597 43.716 42.059 0.100 0.000 1.203 63 L HN 0.626 nan 8.230 nan 0.000 0.440 64 D N 1.377 121.845 120.400 0.114 0.000 2.453 64 D HA 0.166 4.808 4.640 0.002 0.000 0.238 64 D C 0.851 177.209 176.300 0.097 0.000 1.088 64 D CA -0.454 53.602 54.000 0.094 0.000 0.854 64 D CB 1.156 41.997 40.800 0.069 0.000 1.076 64 D HN 0.373 nan 8.370 nan 0.000 0.533 65 R N 2.643 123.199 120.500 0.095 0.000 2.117 65 R HA -0.213 4.128 4.340 0.002 0.000 0.243 65 R C 0.693 177.018 176.300 0.043 0.000 1.143 65 R CA 1.610 57.756 56.100 0.076 0.000 0.968 65 R CB 0.290 30.629 30.300 0.065 0.000 0.863 65 R HN 0.371 nan 8.270 nan 0.000 0.444 66 E N 0.201 120.424 120.200 0.039 0.000 2.153 66 E HA -0.167 4.185 4.350 0.002 0.000 0.194 66 E C 1.741 178.350 176.600 0.015 0.000 0.988 66 E CA 1.324 57.738 56.400 0.023 0.000 0.811 66 E CB -0.042 29.672 29.700 0.025 0.000 0.746 66 E HN 0.459 nan 8.360 nan 0.000 0.466 67 E N -0.069 120.146 120.200 0.026 0.000 2.046 67 E HA -0.083 4.268 4.350 0.002 0.000 0.190 67 E C 0.209 176.804 176.600 -0.007 0.000 0.982 67 E CA 0.782 57.192 56.400 0.017 0.000 0.800 67 E CB 0.326 30.048 29.700 0.036 0.000 0.756 67 E HN -0.172 nan 8.360 nan 0.000 0.449 68 K N -0.300 120.098 120.400 -0.004 0.000 2.652 68 K HA 0.178 4.499 4.320 0.002 0.000 0.249 68 K C -2.389 174.172 176.600 -0.066 0.000 0.986 68 K CA -1.370 54.859 56.287 -0.098 0.000 0.867 68 K CB 1.989 34.379 32.500 -0.184 0.000 1.201 68 K HN -0.162 nan 8.250 nan 0.000 0.450 69 P HA 0.054 nan 4.420 nan 0.000 0.234 69 P C -0.463 176.812 177.300 -0.043 0.000 1.175 69 P CA 0.209 63.289 63.100 -0.034 0.000 0.801 69 P CB 0.627 32.303 31.700 -0.040 0.000 0.891 70 V N 0.198 120.018 119.914 -0.157 0.000 2.686 70 V HA 0.340 4.461 4.120 0.002 0.000 0.306 70 V C -1.192 174.732 176.094 -0.283 0.000 1.065 70 V CA -0.750 61.468 62.300 -0.137 0.000 0.894 70 V CB 1.830 33.580 31.823 -0.121 0.000 1.004 70 V HN -0.113 nan 8.190 nan 0.000 0.424 71 Y N 4.295 124.551 120.300 -0.074 0.000 2.335 71 Y HA 0.705 5.256 4.550 0.002 0.000 0.338 71 Y C -0.141 175.624 175.900 -0.225 0.000 0.977 71 Y CA -0.752 57.290 58.100 -0.097 0.000 1.114 71 Y CB 1.866 40.302 38.460 -0.041 0.000 1.182 71 Y HN 0.511 nan 8.280 nan 0.000 0.463 72 I N 5.231 125.750 120.570 -0.084 0.000 2.328 72 I HA 0.379 4.551 4.170 0.002 0.000 0.287 72 I C -0.657 175.301 176.117 -0.264 0.000 1.012 72 I CA -0.095 61.090 61.300 -0.193 0.000 1.195 72 I CB 0.489 38.410 38.000 -0.132 0.000 1.350 72 I HN 0.396 nan 8.210 nan 0.000 0.464 73 L N 6.021 126.914 121.223 -0.549 0.000 2.341 73 L HA 0.676 5.017 4.340 0.002 0.000 0.267 73 L C -0.061 176.499 176.870 -0.515 0.000 1.009 73 L CA -0.889 53.589 54.840 -0.604 0.000 0.819 73 L CB 2.150 43.676 42.059 -0.887 0.000 1.323 73 L HN 0.510 nan 8.230 nan 0.000 0.425 74 R N 0.752 121.163 120.500 -0.150 0.000 2.711 74 R HA 0.864 5.206 4.340 0.002 0.000 0.284 74 R C -1.182 175.258 176.300 0.235 0.000 0.968 74 R CA -0.468 55.675 56.100 0.070 0.000 0.924 74 R CB 2.157 32.480 30.300 0.038 0.000 1.162 74 R HN 0.710 nan 8.270 nan 0.000 0.465 75 A N 1.800 124.796 122.820 0.293 0.000 2.515 75 A HA 0.557 4.878 4.320 0.002 0.000 0.298 75 A C -1.589 176.082 177.584 0.145 0.000 1.059 75 A CA -0.573 51.611 52.037 0.244 0.000 0.698 75 A CB 2.169 21.331 19.000 0.268 0.000 1.289 75 A HN 0.589 nan 8.150 nan 0.000 0.404 76 Q N 0.430 120.296 119.800 0.110 0.000 2.309 76 Q HA 0.630 4.972 4.340 0.002 0.000 0.273 76 Q C -1.303 174.698 176.000 0.001 0.000 1.040 76 Q CA -0.663 55.170 55.803 0.051 0.000 0.834 76 Q CB 2.285 31.042 28.738 0.031 0.000 1.345 76 Q HN 1.271 nan 8.270 nan 0.000 0.414 77 A N 2.796 125.573 122.820 -0.071 0.000 2.253 77 A HA 0.620 4.942 4.320 0.002 0.000 0.316 77 A C -0.490 176.986 177.584 -0.179 0.000 1.327 77 A CA -0.456 51.440 52.037 -0.235 0.000 0.917 77 A CB 0.396 19.191 19.000 -0.341 0.000 1.162 77 A HN 0.528 nan 8.150 nan 0.000 0.535 78 V N 1.547 121.356 119.914 -0.175 0.000 2.815 78 V HA 0.545 4.666 4.120 0.002 0.000 0.314 78 V C 0.049 176.067 176.094 -0.128 0.000 1.064 78 V CA -1.270 60.961 62.300 -0.116 0.000 0.952 78 V CB 1.776 33.558 31.823 -0.069 0.000 1.020 78 V HN 0.805 nan 8.190 nan 0.000 0.439 79 N N 2.139 120.784 118.700 -0.092 0.000 2.492 79 N HA 0.167 4.908 4.740 0.002 0.000 0.260 79 N C 0.743 176.217 175.510 -0.060 0.000 1.215 79 N CA 0.278 53.282 53.050 -0.078 0.000 0.923 79 N CB 1.405 39.859 38.487 -0.056 0.000 1.092 79 N HN 0.903 nan 8.380 nan 0.000 0.448 80 R N 2.624 123.092 120.500 -0.053 0.000 2.100 80 R HA 0.029 4.370 4.340 0.002 0.000 0.220 80 R C 2.107 178.393 176.300 -0.023 0.000 1.091 80 R CA 0.712 56.792 56.100 -0.034 0.000 0.986 80 R CB -0.043 30.241 30.300 -0.026 0.000 0.888 80 R HN 0.621 nan 8.270 nan 0.000 0.444 81 R N -0.569 119.917 120.500 -0.023 0.000 2.120 81 R HA -0.111 4.230 4.340 0.002 0.000 0.234 81 R C 1.715 178.005 176.300 -0.016 0.000 1.123 81 R CA 2.101 58.191 56.100 -0.016 0.000 0.975 81 R CB -0.187 30.104 30.300 -0.015 0.000 0.866 81 R HN 0.233 nan 8.270 nan 0.000 0.446 82 T N -3.423 111.119 114.554 -0.021 0.000 3.286 82 T HA 0.338 4.689 4.350 0.002 0.000 0.237 82 T C 1.038 175.726 174.700 -0.019 0.000 0.969 82 T CA 0.895 62.983 62.100 -0.018 0.000 1.298 82 T CB 0.465 69.321 68.868 -0.019 0.000 1.053 82 T HN 0.421 nan 8.240 nan 0.000 0.402 83 G N 1.136 109.921 108.800 -0.026 0.000 2.370 83 G HA2 -0.052 3.909 3.960 0.002 0.000 0.174 83 G HA3 -0.052 3.909 3.960 0.002 0.000 0.174 83 G C 0.055 174.938 174.900 -0.028 0.000 1.002 83 G CA -0.449 44.635 45.100 -0.026 0.000 0.730 83 G HN 0.594 nan 8.290 nan 0.000 0.497 84 R N 1.204 121.686 120.500 -0.030 0.000 2.401 84 R HA 0.358 4.699 4.340 0.002 0.000 0.299 84 R C -2.649 173.628 176.300 -0.039 0.000 1.064 84 R CA -1.355 54.728 56.100 -0.029 0.000 1.000 84 R CB 0.468 30.753 30.300 -0.025 0.000 0.973 84 R HN 0.088 nan 8.270 nan 0.000 0.438 85 P HA -0.034 nan 4.420 nan 0.000 0.266 85 P C 0.681 177.956 177.300 -0.042 0.000 1.215 85 P CA 0.063 63.138 63.100 -0.040 0.000 0.763 85 P CB 0.749 32.434 31.700 -0.025 0.000 0.806 86 V N 3.586 123.464 119.914 -0.060 0.000 2.323 86 V HA -0.122 4.000 4.120 0.002 0.000 0.244 86 V C 1.164 177.233 176.094 -0.041 0.000 1.041 86 V CA 1.711 63.977 62.300 -0.056 0.000 1.025 86 V CB -0.712 31.062 31.823 -0.082 0.000 0.656 86 V HN 0.608 nan 8.190 nan 0.000 0.451 87 E N 0.000 120.177 120.200 -0.039 0.000 2.312 87 E HA 0.466 4.818 4.350 0.002 0.000 0.267 87 E C -2.977 173.617 176.600 -0.010 0.000 0.894 87 E CA -2.558 53.829 56.400 -0.021 0.000 0.773 87 E CB 1.340 31.029 29.700 -0.019 0.000 1.241 87 E HN 0.044 nan 8.360 nan 0.000 0.432 88 P HA -0.095 nan 4.420 nan 0.000 0.267 88 P C -0.635 176.677 177.300 0.020 0.000 1.201 88 P CA 0.128 63.232 63.100 0.008 0.000 0.775 88 P CB 0.370 32.076 31.700 0.010 0.000 0.854 89 E N 1.408 121.623 120.200 0.025 0.000 2.383 89 E HA 0.109 4.460 4.350 0.002 0.000 0.257 89 E C -0.446 176.188 176.600 0.058 0.000 1.079 89 E CA -0.016 56.411 56.400 0.044 0.000 0.934 89 E CB 0.037 29.759 29.700 0.038 0.000 0.978 89 E HN 0.204 nan 8.360 nan 0.000 0.462 90 S N 3.961 119.712 115.700 0.086 0.000 2.508 90 S HA 0.165 4.637 4.470 0.002 0.000 0.284 90 S C -0.500 174.206 174.600 0.176 0.000 1.192 90 S CA -0.731 57.531 58.200 0.104 0.000 1.070 90 S CB 1.170 64.423 63.200 0.090 0.000 1.004 90 S HN 0.655 nan 8.310 nan 0.000 0.493 91 E N 2.793 123.075 120.200 0.137 0.000 2.266 91 E HA 0.585 4.937 4.350 0.002 0.000 0.277 91 E C -0.928 175.797 176.600 0.210 0.000 1.018 91 E CA -0.607 55.866 56.400 0.122 0.000 0.840 91 E CB 0.709 30.424 29.700 0.024 0.000 1.082 91 E HN 0.557 nan 8.360 nan 0.000 0.395 92 F N 2.264 122.201 119.950 -0.022 0.000 2.686 92 F HA 0.544 5.073 4.527 0.002 0.000 0.311 92 F C -1.490 174.280 175.800 -0.051 0.000 1.128 92 F CA -1.357 56.618 58.000 -0.042 0.000 0.946 92 F CB 0.588 39.583 39.000 -0.009 0.000 1.336 92 F HN 0.317 nan 8.300 nan 0.000 0.457 93 I N 0.931 121.473 120.570 -0.046 0.000 2.530 93 I HA 0.635 4.807 4.170 0.002 0.000 0.297 93 I C -1.124 174.958 176.117 -0.059 0.000 1.011 93 I CA -1.046 60.158 61.300 -0.159 0.000 1.107 93 I CB 2.027 39.944 38.000 -0.138 0.000 1.285 93 I HN 0.492 nan 8.210 nan 0.000 0.436 94 I N 4.626 125.114 120.570 -0.136 0.000 2.307 94 I HA 0.325 4.497 4.170 0.002 0.000 0.287 94 I C 0.097 176.192 176.117 -0.037 0.000 1.054 94 I CA -0.256 60.990 61.300 -0.090 0.000 1.218 94 I CB 0.612 38.414 38.000 -0.330 0.000 1.398 94 I HN 0.749 nan 8.210 nan 0.000 0.475 95 K N 6.545 126.866 120.400 -0.132 0.000 2.258 95 K HA 0.351 4.673 4.320 0.002 0.000 0.284 95 K C -0.395 176.232 176.600 0.045 0.000 1.051 95 K CA -0.651 55.563 56.287 -0.122 0.000 0.923 95 K CB 0.944 33.217 32.500 -0.378 0.000 1.046 95 K HN 0.362 nan 8.250 nan 0.000 0.474 96 I N 5.360 125.996 120.570 0.110 0.000 2.308 96 I HA 0.027 4.198 4.170 0.002 0.000 0.293 96 I C 0.522 176.729 176.117 0.149 0.000 1.078 96 I CA -0.167 61.236 61.300 0.170 0.000 1.292 96 I CB -0.028 38.090 38.000 0.197 0.000 1.423 96 I HN 0.582 nan 8.210 nan 0.000 0.493 97 H N 5.082 124.229 119.070 0.129 0.000 2.819 97 H HA 0.052 4.609 4.556 0.002 0.000 0.303 97 H C -0.226 175.145 175.328 0.071 0.000 1.058 97 H CA -0.041 56.064 56.048 0.094 0.000 1.471 97 H CB 0.826 30.646 29.762 0.097 0.000 1.480 97 H HN 0.585 nan 8.280 nan 0.000 0.517 98 D N 4.054 124.405 120.400 -0.081 0.000 2.423 98 D HA 0.166 4.808 4.640 0.002 0.000 0.238 98 D C 0.338 176.738 176.300 0.165 0.000 1.142 98 D CA -0.100 53.926 54.000 0.043 0.000 0.884 98 D CB 0.537 41.337 40.800 -0.000 0.000 1.199 98 D HN 0.556 nan 8.370 nan 0.000 0.438 99 I N -0.602 120.051 120.570 0.139 0.000 3.145 99 I HA 0.487 4.658 4.170 0.002 0.000 0.313 99 I C -0.842 175.332 176.117 0.094 0.000 1.122 99 I CA -1.320 60.063 61.300 0.138 0.000 0.987 99 I CB 1.838 39.913 38.000 0.126 0.000 1.236 99 I HN 0.187 nan 8.210 nan 0.000 0.453 100 N N 2.529 121.277 118.700 0.079 0.000 2.448 100 N HA 0.196 4.938 4.740 0.002 0.000 0.250 100 N C -0.707 174.826 175.510 0.039 0.000 1.136 100 N CA -0.149 52.930 53.050 0.049 0.000 0.953 100 N CB 0.163 38.672 38.487 0.035 0.000 1.251 100 N HN 0.745 nan 8.380 nan 0.000 0.502 101 D N 0.467 120.888 120.400 0.035 0.000 2.594 101 D HA 0.136 4.777 4.640 0.002 0.000 0.256 101 D C -0.964 175.349 176.300 0.021 0.000 1.393 101 D CA -0.353 53.665 54.000 0.030 0.000 0.797 101 D CB -0.804 40.020 40.800 0.039 0.000 1.110 101 D HN 0.242 nan 8.370 nan 0.000 0.495 102 N N 0.425 119.133 118.700 0.013 0.000 2.296 102 N HA 0.324 5.065 4.740 0.002 0.000 0.294 102 N C -1.040 174.465 175.510 -0.009 0.000 1.033 102 N CA -0.581 52.471 53.050 0.005 0.000 0.839 102 N CB 1.946 40.436 38.487 0.005 0.000 1.395 102 N HN -0.044 nan 8.380 nan 0.000 0.479 103 E N 1.542 121.737 120.200 -0.009 0.000 2.383 103 E HA 0.174 4.526 4.350 0.002 0.000 0.264 103 E C -2.240 174.330 176.600 -0.049 0.000 1.050 103 E CA -1.381 55.006 56.400 -0.022 0.000 0.896 103 E CB 0.321 30.019 29.700 -0.004 0.000 0.982 103 E HN 0.320 nan 8.360 nan 0.000 0.424 104 P HA 0.028 nan 4.420 nan 0.000 0.267 104 P C -0.829 176.378 177.300 -0.156 0.000 1.209 104 P CA 0.542 63.543 63.100 -0.166 0.000 0.763 104 P CB 0.344 31.887 31.700 -0.262 0.000 0.816 105 I N 4.112 124.602 120.570 -0.134 0.000 2.389 105 I HA 0.316 4.487 4.170 0.002 0.000 0.288 105 I C 0.257 176.351 176.117 -0.039 0.000 0.999 105 I CA -0.804 60.471 61.300 -0.041 0.000 1.129 105 I CB 0.823 38.831 38.000 0.014 0.000 1.288 105 I HN 0.188 nan 8.210 nan 0.000 0.444 106 F N 3.776 123.789 119.950 0.104 0.000 2.459 106 F HA 0.069 4.598 4.527 0.003 0.000 0.346 106 F C 1.919 177.798 175.800 0.131 0.000 1.128 106 F CA 0.266 58.365 58.000 0.165 0.000 1.268 106 F CB 0.950 40.083 39.000 0.222 0.000 1.161 106 F HN 0.512 nan 8.300 nan 0.000 0.583 107 T N 0.897 115.695 114.554 0.407 0.000 2.759 107 T HA -0.151 4.200 4.350 0.002 0.000 0.269 107 T C 0.408 175.149 174.700 0.067 0.000 1.042 107 T CA 1.382 63.620 62.100 0.230 0.000 1.140 107 T CB -0.173 68.868 68.868 0.289 0.000 0.864 107 T HN 0.360 nan 8.240 nan 0.000 0.455 108 K N 0.206 120.567 120.400 -0.063 0.000 2.426 108 K HA 0.309 4.630 4.320 0.002 0.000 0.251 108 K C -0.326 176.143 176.600 -0.218 0.000 0.941 108 K CA -0.714 55.362 56.287 -0.350 0.000 0.808 108 K CB 1.975 33.928 32.500 -0.911 0.000 1.265 108 K HN -0.244 nan 8.250 nan 0.000 0.432 109 D N 0.251 120.564 120.400 -0.145 0.000 2.194 109 D HA -0.020 4.621 4.640 0.002 0.000 0.204 109 D C 0.083 176.315 176.300 -0.114 0.000 0.964 109 D CA 1.101 55.057 54.000 -0.074 0.000 0.846 109 D CB 0.432 41.210 40.800 -0.037 0.000 0.962 109 D HN 0.090 nan 8.370 nan 0.000 0.490 110 V N 0.903 120.707 119.914 -0.183 0.000 2.577 110 V HA 0.281 4.403 4.120 0.002 0.000 0.303 110 V C -0.980 174.978 176.094 -0.227 0.000 1.042 110 V CA -0.934 61.285 62.300 -0.135 0.000 0.872 110 V CB 1.504 33.277 31.823 -0.084 0.000 0.998 110 V HN -0.071 nan 8.190 nan 0.000 0.423 111 Y N 1.599 121.840 120.300 -0.098 0.000 2.361 111 Y HA 0.620 5.171 4.550 0.002 0.000 0.332 111 Y C 0.842 176.692 175.900 -0.083 0.000 1.101 111 Y CA -0.429 57.620 58.100 -0.085 0.000 1.137 111 Y CB 2.076 40.470 38.460 -0.111 0.000 1.207 111 Y HN 0.570 nan 8.280 nan 0.000 0.463 112 T N 2.583 117.187 114.554 0.084 0.000 2.792 112 T HA 0.829 5.180 4.350 0.002 0.000 0.280 112 T C -0.706 174.012 174.700 0.030 0.000 0.990 112 T CA -0.736 61.382 62.100 0.030 0.000 0.960 112 T CB 1.127 70.001 68.868 0.009 0.000 0.939 112 T HN 0.755 nan 8.240 nan 0.000 0.439 113 A N 2.430 125.247 122.820 -0.005 0.000 2.587 113 A HA 0.938 5.259 4.320 0.002 0.000 0.293 113 A C -0.040 177.540 177.584 -0.007 0.000 1.087 113 A CA -0.954 51.074 52.037 -0.016 0.000 0.692 113 A CB 1.516 20.470 19.000 -0.077 0.000 1.291 113 A HN 0.863 nan 8.150 nan 0.000 0.407 114 T N -2.173 112.389 114.554 0.012 0.000 2.910 114 T HA 0.823 5.175 4.350 0.002 0.000 0.287 114 T C -0.872 173.856 174.700 0.046 0.000 1.050 114 T CA -0.644 61.476 62.100 0.035 0.000 1.011 114 T CB 1.420 70.312 68.868 0.041 0.000 1.195 114 T HN 2.071 nan 8.240 nan 0.000 0.540 115 V N 1.256 121.213 119.914 0.071 0.000 2.882 115 V HA 0.521 4.643 4.120 0.002 0.000 0.295 115 V C -2.985 173.153 176.094 0.074 0.000 1.273 115 V CA -1.936 60.411 62.300 0.079 0.000 0.949 115 V CB 2.296 34.181 31.823 0.105 0.000 1.071 115 V HN 0.872 nan 8.190 nan 0.000 0.432 116 P HA 0.116 nan 4.420 nan 0.000 0.266 116 P C 0.672 177.998 177.300 0.044 0.000 1.193 116 P CA 0.462 63.590 63.100 0.047 0.000 0.770 116 P CB 0.635 32.358 31.700 0.039 0.000 0.836 117 E N 2.038 122.261 120.200 0.039 0.000 2.007 117 E HA -0.162 4.189 4.350 0.002 0.000 0.194 117 E C 0.684 177.297 176.600 0.021 0.000 0.999 117 E CA 1.002 57.424 56.400 0.037 0.000 0.811 117 E CB -0.029 29.689 29.700 0.030 0.000 0.762 117 E HN 0.356 nan 8.360 nan 0.000 0.450 118 M N 1.272 120.881 119.600 0.015 0.000 3.176 118 M HA 0.276 4.757 4.480 0.002 0.000 0.284 118 M C -1.269 175.034 176.300 0.005 0.000 1.392 118 M CA -0.256 55.048 55.300 0.007 0.000 1.520 118 M CB 0.474 33.078 32.600 0.007 0.000 1.100 118 M HN 0.018 nan 8.290 nan 0.000 0.555 119 A N 2.469 125.288 122.820 -0.001 0.000 2.342 119 A HA 0.547 4.868 4.320 0.002 0.000 0.323 119 A C -0.598 176.977 177.584 -0.015 0.000 1.125 119 A CA -0.873 51.163 52.037 -0.001 0.000 0.785 119 A CB 0.852 19.856 19.000 0.008 0.000 1.221 119 A HN 0.633 nan 8.150 nan 0.000 0.463 120 D N 0.905 121.301 120.400 -0.007 0.000 2.364 120 D HA 0.230 4.871 4.640 0.002 0.000 0.236 120 D C 1.087 177.372 176.300 -0.025 0.000 1.221 120 D CA 0.306 54.298 54.000 -0.013 0.000 0.891 120 D CB 0.788 41.586 40.800 -0.003 0.000 1.190 120 D HN 0.593 nan 8.370 nan 0.000 0.449 121 V N -1.587 118.308 119.914 -0.032 0.000 2.963 121 V HA 0.428 4.549 4.120 0.002 0.000 0.306 121 V C 1.237 177.319 176.094 -0.020 0.000 1.077 121 V CA 0.200 62.474 62.300 -0.044 0.000 1.124 121 V CB 0.530 32.327 31.823 -0.044 0.000 0.987 121 V HN 0.869 nan 8.190 nan 0.000 0.487 122 G N 2.661 111.450 108.800 -0.019 0.000 2.176 122 G HA2 -0.212 3.749 3.960 0.002 0.000 0.252 122 G HA3 -0.212 3.749 3.960 0.002 0.000 0.252 122 G C 0.155 175.080 174.900 0.042 0.000 1.024 122 G CA 0.272 45.380 45.100 0.012 0.000 0.755 122 G HN 1.407 nan 8.290 nan 0.000 0.507 123 T N 0.762 115.338 114.554 0.037 0.000 2.743 123 T HA 0.447 4.798 4.350 0.002 0.000 0.293 123 T C 0.260 175.030 174.700 0.117 0.000 0.945 123 T CA -0.381 61.765 62.100 0.077 0.000 1.030 123 T CB 1.126 70.025 68.868 0.051 0.000 0.912 123 T HN 0.478 nan 8.240 nan 0.000 0.483 124 F N 4.236 124.195 119.950 0.015 0.000 2.629 124 F HA 0.117 4.645 4.527 0.002 0.000 0.377 124 F C 0.840 176.657 175.800 0.029 0.000 1.101 124 F CA 0.337 58.346 58.000 0.014 0.000 1.301 124 F CB 0.437 39.438 39.000 0.001 0.000 1.062 124 F HN 0.347 nan 8.300 nan 0.000 0.583 125 V N 5.428 124.918 119.914 -0.706 0.000 2.948 125 V HA 0.289 4.410 4.120 0.002 0.000 0.234 125 V C -0.101 175.490 176.094 -0.839 0.000 1.205 125 V CA 0.612 62.608 62.300 -0.506 0.000 1.234 125 V CB 0.749 32.431 31.823 -0.234 0.000 1.020 125 V HN 0.643 nan 8.190 nan 0.000 0.491 126 V N -0.322 118.876 119.914 -1.194 0.000 3.177 126 V HA 0.389 4.511 4.120 0.002 0.000 0.287 126 V C -1.991 173.752 176.094 -0.584 0.000 1.465 126 V CA -0.550 61.274 62.300 -0.794 0.000 1.020 126 V CB 2.313 33.932 31.823 -0.341 0.000 1.152 126 V HN 0.507 nan 8.190 nan 0.000 0.448 127 Q N 2.643 122.353 119.800 -0.149 0.000 2.325 127 Q HA 0.719 5.060 4.340 0.002 0.000 0.262 127 Q C -0.877 174.940 176.000 -0.304 0.000 0.968 127 Q CA -0.543 55.193 55.803 -0.111 0.000 0.877 127 Q CB 1.888 30.701 28.738 0.124 0.000 1.253 127 Q HN 0.985 nan 8.270 nan 0.000 0.448 128 V N 1.266 120.915 119.914 -0.441 0.000 2.612 128 V HA 0.778 4.900 4.120 0.002 0.000 0.301 128 V C -0.529 175.486 176.094 -0.131 0.000 1.046 128 V CA -0.315 61.681 62.300 -0.507 0.000 0.946 128 V CB 1.804 33.271 31.823 -0.593 0.000 1.003 128 V HN 0.775 nan 8.190 nan 0.000 0.459 129 T N 3.431 118.113 114.554 0.213 0.000 2.928 129 T HA 0.802 5.153 4.350 0.002 0.000 0.296 129 T C -0.309 174.582 174.700 0.317 0.000 1.000 129 T CA 0.002 62.260 62.100 0.262 0.000 0.989 129 T CB 1.476 70.455 68.868 0.185 0.000 1.005 129 T HN 1.381 nan 8.240 nan 0.000 0.442 130 A N 2.669 125.559 122.820 0.118 0.000 2.343 130 A HA 0.831 5.152 4.320 0.002 0.000 0.316 130 A C 0.349 177.856 177.584 -0.128 0.000 1.104 130 A CA -0.864 51.000 52.037 -0.288 0.000 0.768 130 A CB 0.759 19.187 19.000 -0.952 0.000 1.213 130 A HN 0.831 nan 8.150 nan 0.000 0.456 131 T N -0.566 113.933 114.554 -0.092 0.000 2.929 131 T HA 0.643 4.994 4.350 0.002 0.000 0.284 131 T C -0.853 173.804 174.700 -0.072 0.000 1.014 131 T CA -0.622 61.449 62.100 -0.049 0.000 1.051 131 T CB 1.710 70.576 68.868 -0.004 0.000 1.028 131 T HN 0.532 nan 8.240 nan 0.000 0.485 132 D N 0.746 121.115 120.400 -0.052 0.000 2.620 132 D HA 0.429 5.070 4.640 0.002 0.000 0.252 132 D C 0.532 176.819 176.300 -0.022 0.000 1.207 132 D CA -0.706 53.265 54.000 -0.048 0.000 0.884 132 D CB 1.933 42.695 40.800 -0.063 0.000 1.262 132 D HN 0.680 nan 8.370 nan 0.000 0.552 133 A N 3.764 126.576 122.820 -0.013 0.000 2.235 133 A HA 0.015 4.336 4.320 0.002 0.000 0.208 133 A C 0.809 178.396 177.584 0.005 0.000 1.172 133 A CA 0.460 52.496 52.037 -0.001 0.000 0.786 133 A CB 0.095 19.096 19.000 0.003 0.000 0.804 133 A HN 0.512 nan 8.150 nan 0.000 0.479 134 D N 0.024 120.427 120.400 0.005 0.000 2.425 134 D HA 0.115 4.756 4.640 0.002 0.000 0.274 134 D C -0.531 175.780 176.300 0.019 0.000 1.242 134 D CA -0.163 53.847 54.000 0.017 0.000 1.060 134 D CB 0.190 41.003 40.800 0.021 0.000 1.112 134 D HN 0.129 nan 8.370 nan 0.000 0.561 135 D N -0.228 120.192 120.400 0.034 0.000 2.359 135 D HA 0.167 4.808 4.640 0.002 0.000 0.230 135 D C -1.831 174.496 176.300 0.045 0.000 1.118 135 D CA -1.822 52.202 54.000 0.039 0.000 0.844 135 D CB 1.644 42.472 40.800 0.046 0.000 1.059 135 D HN -0.106 nan 8.370 nan 0.000 0.493 136 P HA -0.038 nan 4.420 nan 0.000 0.225 136 P C 1.216 178.536 177.300 0.034 0.000 1.156 136 P CA 0.809 63.922 63.100 0.022 0.000 0.787 136 P CB 0.148 31.856 31.700 0.014 0.000 0.802 137 T N -5.562 109.026 114.554 0.057 0.000 3.088 137 T HA -0.026 4.325 4.350 0.002 0.000 0.259 137 T C 0.143 174.928 174.700 0.143 0.000 1.122 137 T CA 0.273 62.420 62.100 0.078 0.000 1.095 137 T CB -0.645 68.267 68.868 0.074 0.000 0.930 137 T HN -0.048 nan 8.240 nan 0.000 0.508 138 Y N 0.920 121.211 120.300 -0.015 0.000 2.406 138 Y HA 0.528 5.079 4.550 0.002 0.000 0.340 138 Y C 0.796 176.697 175.900 0.002 0.000 0.975 138 Y CA -0.280 57.813 58.100 -0.010 0.000 1.056 138 Y CB 1.413 39.844 38.460 -0.049 0.000 1.210 138 Y HN 0.507 nan 8.280 nan 0.000 0.448 139 G N 4.364 112.804 108.800 -0.600 0.000 2.598 139 G HA2 -0.366 3.595 3.960 0.002 0.000 0.269 139 G HA3 -0.366 3.595 3.960 0.002 0.000 0.269 139 G C -0.449 174.355 174.900 -0.159 0.000 1.289 139 G CA 0.414 45.280 45.100 -0.390 0.000 0.926 139 G HN 1.325 nan 8.290 nan 0.000 0.567 140 N N -1.442 117.199 118.700 -0.099 0.000 2.599 140 N HA 0.474 5.216 4.740 0.002 0.000 0.309 140 N C 0.982 176.470 175.510 -0.037 0.000 1.743 140 N CA 0.624 53.639 53.050 -0.059 0.000 0.918 140 N CB 1.321 39.773 38.487 -0.059 0.000 1.339 140 N HN 0.373 nan 8.380 nan 0.000 0.493 141 S N -0.025 115.666 115.700 -0.015 0.000 2.402 141 S HA -0.035 4.436 4.470 0.002 0.000 0.229 141 S C 1.512 176.103 174.600 -0.016 0.000 1.021 141 S CA 1.074 59.274 58.200 -0.000 0.000 0.974 141 S CB -0.023 63.198 63.200 0.034 0.000 0.800 141 S HN 0.698 nan 8.310 nan 0.000 0.484 142 A N 0.474 123.283 122.820 -0.019 0.000 2.535 142 A HA 0.304 4.626 4.320 0.002 0.000 0.273 142 A C 0.573 178.129 177.584 -0.046 0.000 1.267 142 A CA -0.352 51.667 52.037 -0.031 0.000 0.940 142 A CB 0.009 19.001 19.000 -0.014 0.000 1.101 142 A HN 0.266 nan 8.150 nan 0.000 0.521 143 K N 1.462 121.831 120.400 -0.051 0.000 2.250 143 K HA 0.422 4.744 4.320 0.002 0.000 0.285 143 K C -1.157 175.386 176.600 -0.095 0.000 1.097 143 K CA -0.078 56.175 56.287 -0.058 0.000 0.913 143 K CB 0.323 32.795 32.500 -0.046 0.000 1.179 143 K HN 0.081 nan 8.250 nan 0.000 0.462 144 V N 4.711 124.544 119.914 -0.134 0.000 2.439 144 V HA 0.283 4.404 4.120 0.002 0.000 0.282 144 V C -0.182 175.721 176.094 -0.319 0.000 1.039 144 V CA -0.867 61.277 62.300 -0.259 0.000 0.913 144 V CB 1.415 33.027 31.823 -0.351 0.000 0.983 144 V HN 0.485 nan 8.190 nan 0.000 0.460 145 V N 5.628 125.338 119.914 -0.339 0.000 2.555 145 V HA 0.566 4.687 4.120 0.002 0.000 0.302 145 V C -1.236 174.660 176.094 -0.330 0.000 1.038 145 V CA -0.542 61.616 62.300 -0.237 0.000 0.887 145 V CB 2.004 33.775 31.823 -0.087 0.000 0.991 145 V HN 0.769 nan 8.190 nan 0.000 0.434 146 Y N 3.619 123.937 120.300 0.031 0.000 2.342 146 Y HA 0.660 5.211 4.550 0.002 0.000 0.334 146 Y C 0.518 176.451 175.900 0.055 0.000 1.067 146 Y CA -0.094 58.045 58.100 0.065 0.000 1.128 146 Y CB 2.016 40.524 38.460 0.079 0.000 1.200 146 Y HN 0.563 nan 8.280 nan 0.000 0.464 147 S N 3.634 119.460 115.700 0.211 0.000 2.548 147 S HA 0.592 5.063 4.470 0.002 0.000 0.286 147 S C -1.374 173.298 174.600 0.121 0.000 1.098 147 S CA -0.748 57.528 58.200 0.127 0.000 0.930 147 S CB 0.896 64.145 63.200 0.082 0.000 1.070 147 S HN 0.656 nan 8.310 nan 0.000 0.480 148 I N 5.153 125.772 120.570 0.081 0.000 2.315 148 I HA 0.364 4.535 4.170 0.002 0.000 0.291 148 I C -0.313 175.833 176.117 0.049 0.000 1.006 148 I CA -0.660 60.676 61.300 0.060 0.000 1.265 148 I CB 0.863 38.894 38.000 0.052 0.000 1.387 148 I HN 0.731 nan 8.210 nan 0.000 0.475 149 L N 6.200 127.450 121.223 0.045 0.000 2.408 149 L HA 0.335 4.676 4.340 0.002 0.000 0.215 149 L C 0.372 177.265 176.870 0.038 0.000 1.081 149 L CA 0.937 55.801 54.840 0.040 0.000 0.840 149 L CB -0.326 41.759 42.059 0.042 0.000 1.002 149 L HN 0.660 nan 8.230 nan 0.000 0.468 150 Q N -1.454 118.371 119.800 0.041 0.000 2.268 150 Q HA 0.479 4.820 4.340 0.002 0.000 0.266 150 Q C -0.132 175.922 176.000 0.090 0.000 1.006 150 Q CA 0.245 56.084 55.803 0.059 0.000 0.824 150 Q CB 1.547 30.315 28.738 0.050 0.000 1.306 150 Q HN 0.179 nan 8.270 nan 0.000 0.424 151 G N 2.690 111.576 108.800 0.143 0.000 2.143 151 G HA2 -0.206 3.755 3.960 0.002 0.000 0.175 151 G HA3 -0.206 3.755 3.960 0.002 0.000 0.175 151 G C 0.282 175.304 174.900 0.203 0.000 1.004 151 G CA 0.171 45.433 45.100 0.269 0.000 0.671 151 G HN 0.548 nan 8.290 nan 0.000 0.512 152 Q N 0.205 120.035 119.800 0.050 0.000 2.322 152 Q HA 0.120 4.462 4.340 0.002 0.000 0.203 152 Q C -0.314 175.594 176.000 -0.153 0.000 0.923 152 Q CA 0.501 56.293 55.803 -0.019 0.000 0.949 152 Q CB 0.127 28.862 28.738 -0.005 0.000 1.039 152 Q HN 0.560 nan 8.270 nan 0.000 0.496 153 P HA -0.044 nan 4.420 nan 0.000 0.217 153 P C 0.347 177.380 177.300 -0.445 0.000 1.153 153 P CA 0.943 63.740 63.100 -0.504 0.000 0.843 153 P CB -0.103 31.093 31.700 -0.840 0.000 0.794 154 Y N -2.009 118.212 120.300 -0.132 0.000 2.517 154 Y HA 0.292 4.844 4.550 0.002 0.000 0.281 154 Y C 0.767 176.208 175.900 -0.766 0.000 1.125 154 Y CA -0.269 57.569 58.100 -0.437 0.000 1.283 154 Y CB -0.193 37.935 38.460 -0.554 0.000 1.042 154 Y HN -0.198 nan 8.280 nan 0.000 0.547 155 F N -0.607 119.320 119.950 -0.038 0.000 2.599 155 F HA 0.540 5.068 4.527 0.002 0.000 0.311 155 F C -0.089 175.674 175.800 -0.062 0.000 1.076 155 F CA -1.296 56.662 58.000 -0.069 0.000 0.937 155 F CB 1.949 40.897 39.000 -0.088 0.000 1.282 155 F HN -0.290 nan 8.300 nan 0.000 0.460 156 S N 0.689 116.474 115.700 0.141 0.000 2.667 156 S HA 0.899 5.371 4.470 0.002 0.000 0.292 156 S C -1.700 172.931 174.600 0.051 0.000 1.126 156 S CA -0.834 57.405 58.200 0.066 0.000 0.881 156 S CB 2.001 65.216 63.200 0.026 0.000 1.132 156 S HN 0.719 nan 8.310 nan 0.000 0.492 157 V N 0.665 120.600 119.914 0.035 0.000 2.733 157 V HA 0.464 4.585 4.120 0.002 0.000 0.306 157 V C -0.992 175.123 176.094 0.035 0.000 1.084 157 V CA -0.619 61.690 62.300 0.015 0.000 0.905 157 V CB 1.807 33.641 31.823 0.018 0.000 1.010 157 V HN 1.057 nan 8.190 nan 0.000 0.424 158 E N 3.059 123.269 120.200 0.017 0.000 2.324 158 E HA 0.123 4.475 4.350 0.002 0.000 0.271 158 E C 1.014 177.673 176.600 0.098 0.000 1.028 158 E CA 0.539 56.965 56.400 0.043 0.000 0.890 158 E CB 1.253 30.970 29.700 0.029 0.000 1.004 158 E HN 0.910 nan 8.360 nan 0.000 0.431 159 S N 3.000 118.777 115.700 0.129 0.000 2.428 159 S HA -0.128 4.343 4.470 0.002 0.000 0.230 159 S C 1.161 175.932 174.600 0.285 0.000 1.014 159 S CA 0.749 59.067 58.200 0.196 0.000 0.957 159 S CB 0.064 63.329 63.200 0.109 0.000 0.784 159 S HN 0.520 nan 8.310 nan 0.000 0.499 160 E N 0.685 121.013 120.200 0.213 0.000 2.452 160 E HA 0.061 4.412 4.350 0.002 0.000 0.197 160 E C 1.293 178.054 176.600 0.269 0.000 1.022 160 E CA 1.033 57.557 56.400 0.207 0.000 0.890 160 E CB 0.413 30.176 29.700 0.105 0.000 0.918 160 E HN 0.868 nan 8.360 nan 0.000 0.496 161 T N -4.445 110.210 114.554 0.168 0.000 3.009 161 T HA 0.265 4.616 4.350 0.002 0.000 0.267 161 T C 1.472 175.972 174.700 -0.335 0.000 0.942 161 T CA 0.212 62.311 62.100 -0.001 0.000 0.883 161 T CB 0.906 69.780 68.868 0.011 0.000 1.192 161 T HN 0.139 nan 8.240 nan 0.000 0.524 162 G N 2.222 110.647 108.800 -0.625 0.000 2.179 162 G HA2 -0.219 3.742 3.960 0.002 0.000 0.257 162 G HA3 -0.219 3.742 3.960 0.002 0.000 0.257 162 G C 0.000 174.658 174.900 -0.404 0.000 1.010 162 G CA 0.197 44.725 45.100 -0.953 0.000 0.736 162 G HN 0.712 nan 8.290 nan 0.000 0.513 163 I N 0.729 121.183 120.570 -0.193 0.000 2.396 163 I HA 0.324 4.495 4.170 0.002 0.000 0.289 163 I C 0.843 176.892 176.117 -0.113 0.000 1.056 163 I CA -0.406 60.850 61.300 -0.072 0.000 1.365 163 I CB 0.793 38.846 38.000 0.089 0.000 1.407 163 I HN 0.000 nan 8.210 nan 0.000 0.509 164 I N 7.634 128.067 120.570 -0.227 0.000 2.331 164 I HA 0.268 4.439 4.170 0.002 0.000 0.292 164 I C -0.002 176.015 176.117 -0.167 0.000 0.998 164 I CA -0.257 60.929 61.300 -0.191 0.000 1.267 164 I CB 0.816 38.657 38.000 -0.266 0.000 1.386 164 I HN 0.536 nan 8.210 nan 0.000 0.476 165 K N 3.307 123.702 120.400 -0.009 0.000 2.395 165 K HA 0.456 4.777 4.320 0.002 0.000 0.247 165 K C -0.413 176.240 176.600 0.088 0.000 0.973 165 K CA -0.811 55.495 56.287 0.032 0.000 0.828 165 K CB 1.948 34.472 32.500 0.040 0.000 1.272 165 K HN 0.636 nan 8.250 nan 0.000 0.439 166 T N -1.004 113.556 114.554 0.010 0.000 2.930 166 T HA 0.331 4.682 4.350 0.002 0.000 0.306 166 T C 0.595 175.178 174.700 -0.195 0.000 1.045 166 T CA -0.223 61.745 62.100 -0.219 0.000 1.134 166 T CB 1.389 70.118 68.868 -0.231 0.000 0.961 166 T HN 0.613 nan 8.240 nan 0.000 0.545 167 A N 2.771 125.411 122.820 -0.300 0.000 2.164 167 A HA 0.515 4.836 4.320 0.002 0.000 0.218 167 A C 1.706 179.190 177.584 -0.167 0.000 2.050 167 A CA -0.218 51.713 52.037 -0.177 0.000 0.910 167 A CB -0.412 18.501 19.000 -0.146 0.000 1.391 167 A HN 0.739 nan 8.150 nan 0.000 0.614 168 L N -1.993 119.119 121.223 -0.183 0.000 2.737 168 L HA 0.372 4.713 4.340 0.002 0.000 0.182 168 L C 0.669 177.482 176.870 -0.094 0.000 1.361 168 L CA 0.388 55.168 54.840 -0.100 0.000 0.955 168 L CB -0.145 41.878 42.059 -0.060 0.000 1.267 168 L HN 0.426 nan 8.230 nan 0.000 0.572 169 L N -0.739 120.493 121.223 0.015 0.000 4.800 169 L HA -0.236 4.105 4.340 0.002 0.000 0.412 169 L C -0.724 176.182 176.870 0.059 0.000 1.063 169 L CA -0.281 54.542 54.840 -0.027 0.000 1.114 169 L CB -1.883 40.051 42.059 -0.208 0.000 2.089 169 L HN 0.460 nan 8.230 nan 0.000 0.686 177 E N 1.675 121.748 120.200 -0.212 0.000 2.250 177 E HA 0.024 4.376 4.350 0.002 0.000 0.192 177 E C -0.274 176.231 176.600 -0.157 0.000 0.986 177 E CA 0.569 56.887 56.400 -0.136 0.000 0.849 177 E CB 0.552 30.206 29.700 -0.076 0.000 0.797 177 E HN 0.425 nan 8.360 nan 0.000 0.482 178 Q N -0.219 119.430 119.800 -0.252 0.000 2.333 178 Q HA 0.305 4.647 4.340 0.002 0.000 0.267 178 Q C -1.770 174.031 176.000 -0.331 0.000 1.012 178 Q CA -0.611 55.084 55.803 -0.181 0.000 0.824 178 Q CB 1.319 29.991 28.738 -0.111 0.000 1.290 178 Q HN 0.064 nan 8.270 nan 0.000 0.449 179 Y N 1.144 121.426 120.300 -0.029 0.000 2.393 179 Y HA 0.264 4.815 4.550 0.002 0.000 0.341 179 Y C -0.367 175.489 175.900 -0.073 0.000 0.988 179 Y CA -0.713 57.371 58.100 -0.027 0.000 1.078 179 Y CB 2.057 40.540 38.460 0.038 0.000 1.203 179 Y HN 0.494 nan 8.280 nan 0.000 0.453 180 Q N 2.928 122.792 119.800 0.106 0.000 2.400 180 Q HA 0.592 4.933 4.340 0.002 0.000 0.255 180 Q C -1.890 174.121 176.000 0.019 0.000 1.008 180 Q CA -0.539 55.281 55.803 0.029 0.000 0.841 180 Q CB 0.967 29.715 28.738 0.018 0.000 1.220 180 Q HN 0.585 nan 8.270 nan 0.000 0.474 181 V N 4.778 124.652 119.914 -0.068 0.000 2.398 181 V HA 0.431 4.552 4.120 0.002 0.000 0.286 181 V C -0.361 175.682 176.094 -0.085 0.000 1.026 181 V CA -0.688 61.553 62.300 -0.099 0.000 0.868 181 V CB 1.747 33.410 31.823 -0.268 0.000 0.982 181 V HN 0.584 nan 8.190 nan 0.000 0.443 182 V N 6.587 126.473 119.914 -0.046 0.000 2.435 182 V HA 0.561 4.682 4.120 0.002 0.000 0.290 182 V C -0.285 175.784 176.094 -0.041 0.000 1.030 182 V CA -0.462 61.809 62.300 -0.048 0.000 0.881 182 V CB 1.730 33.546 31.823 -0.011 0.000 0.983 182 V HN 0.678 nan 8.190 nan 0.000 0.445 183 I N 3.652 124.178 120.570 -0.073 0.000 2.465 183 I HA 0.439 4.611 4.170 0.002 0.000 0.291 183 I C -0.193 176.000 176.117 0.126 0.000 1.014 183 I CA -0.271 61.033 61.300 0.006 0.000 1.093 183 I CB 1.992 39.968 38.000 -0.041 0.000 1.267 183 I HN 0.648 nan 8.210 nan 0.000 0.431 184 Q N 4.729 124.656 119.800 0.210 0.000 2.245 184 Q HA 0.797 5.138 4.340 0.002 0.000 0.256 184 Q C -1.225 174.958 176.000 0.306 0.000 0.942 184 Q CA -0.784 55.173 55.803 0.256 0.000 0.896 184 Q CB 1.865 30.683 28.738 0.133 0.000 1.272 184 Q HN 0.771 nan 8.270 nan 0.000 0.442 185 A N 4.286 127.244 122.820 0.229 0.000 2.318 185 A HA 0.558 4.879 4.320 0.002 0.000 0.317 185 A C -1.193 176.297 177.584 -0.156 0.000 1.159 185 A CA -0.627 51.322 52.037 -0.147 0.000 0.799 185 A CB 1.175 19.850 19.000 -0.543 0.000 1.194 185 A HN 0.671 nan 8.150 nan 0.000 0.479 186 K N 2.180 122.467 120.400 -0.188 0.000 2.378 186 K HA 0.304 4.625 4.320 0.002 0.000 0.252 186 K C -1.064 175.453 176.600 -0.139 0.000 0.931 186 K CA -0.700 55.515 56.287 -0.119 0.000 0.794 186 K CB 1.460 33.923 32.500 -0.061 0.000 1.181 186 K HN 0.834 nan 8.250 nan 0.000 0.425 187 D N 2.279 122.618 120.400 -0.102 0.000 2.325 187 D HA -0.030 4.612 4.640 0.002 0.000 0.237 187 D C 1.083 177.344 176.300 -0.066 0.000 1.328 187 D CA 0.767 54.718 54.000 -0.082 0.000 0.918 187 D CB 0.354 41.122 40.800 -0.052 0.000 1.156 187 D HN 0.557 nan 8.370 nan 0.000 0.485 188 M N -0.846 118.723 119.600 -0.053 0.000 2.751 188 M HA -0.186 4.295 4.480 0.002 0.000 0.199 188 M C 0.857 177.131 176.300 -0.043 0.000 0.550 188 M CA 1.147 56.422 55.300 -0.041 0.000 0.640 188 M CB -2.649 29.933 32.600 -0.029 0.000 2.351 188 M HN 0.785 nan 8.290 nan 0.000 0.613 189 G N -0.503 108.265 108.800 -0.053 0.000 2.273 189 G HA2 0.058 4.019 3.960 0.002 0.000 0.280 189 G HA3 0.058 4.019 3.960 0.002 0.000 0.280 189 G C 1.327 176.203 174.900 -0.040 0.000 1.047 189 G CA 1.232 46.304 45.100 -0.047 0.000 0.869 189 G HN 2.068 nan 8.290 nan 0.000 0.502 190 G N -2.197 106.573 108.800 -0.049 0.000 2.184 190 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 190 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 190 G C 0.556 175.443 174.900 -0.022 0.000 0.975 190 G CA 1.104 46.183 45.100 -0.035 0.000 0.642 190 G HN 1.103 nan 8.290 nan 0.000 0.536 191 Q N 0.469 120.256 119.800 -0.022 0.000 2.417 191 Q HA 0.434 4.776 4.340 0.002 0.000 0.241 191 Q C 1.493 177.486 176.000 -0.011 0.000 1.008 191 Q CA -0.014 55.780 55.803 -0.015 0.000 0.901 191 Q CB 0.349 29.077 28.738 -0.016 0.000 1.259 191 Q HN 0.825 nan 8.270 nan 0.000 0.489 192 M N -1.174 118.421 119.600 -0.007 0.000 2.248 192 M HA 0.230 4.711 4.480 0.002 0.000 0.343 192 M C 0.722 177.020 176.300 -0.003 0.000 1.243 192 M CA 1.376 56.673 55.300 -0.003 0.000 1.025 192 M CB -0.065 32.534 32.600 -0.001 0.000 1.759 192 M HN 0.793 nan 8.290 nan 0.000 0.452 193 G N 2.187 110.986 108.800 -0.001 0.000 2.175 193 G HA2 -0.172 3.789 3.960 0.002 0.000 0.244 193 G HA3 -0.172 3.789 3.960 0.002 0.000 0.244 193 G C 0.252 175.151 174.900 -0.002 0.000 0.982 193 G CA -0.118 44.982 45.100 0.000 0.000 0.641 193 G HN 1.350 nan 8.290 nan 0.000 0.527 194 G N -0.170 108.625 108.800 -0.008 0.000 2.483 194 G HA2 0.574 4.535 3.960 0.002 0.000 0.248 194 G HA3 0.574 4.535 3.960 0.002 0.000 0.248 194 G C 0.442 175.334 174.900 -0.013 0.000 1.248 194 G CA -0.396 44.695 45.100 -0.016 0.000 0.838 194 G HN 0.675 nan 8.290 nan 0.000 0.566 195 L N 0.973 122.186 121.223 -0.017 0.000 2.399 195 L HA 0.593 4.935 4.340 0.002 0.000 0.266 195 L C 0.677 177.533 176.870 -0.025 0.000 1.114 195 L CA -0.529 54.303 54.840 -0.013 0.000 0.804 195 L CB 1.434 43.487 42.059 -0.010 0.000 1.146 195 L HN 0.678 nan 8.230 nan 0.000 0.451 196 S N -0.113 115.582 115.700 -0.010 0.000 2.556 196 S HA 0.873 5.344 4.470 0.002 0.000 0.271 196 S C -0.586 174.030 174.600 0.026 0.000 1.135 196 S CA -0.593 57.605 58.200 -0.004 0.000 0.858 196 S CB 2.013 65.222 63.200 0.015 0.000 1.114 196 S HN 0.847 nan 8.310 nan 0.000 0.468 197 G N 0.399 109.231 108.800 0.053 0.000 2.658 197 G HA2 0.806 4.768 3.960 0.002 0.000 0.292 197 G HA3 0.806 4.768 3.960 0.002 0.000 0.292 197 G C -0.819 174.272 174.900 0.317 0.000 1.320 197 G CA -0.611 44.576 45.100 0.145 0.000 0.933 197 G HN 1.202 nan 8.290 nan 0.000 0.476 198 T N -2.638 112.119 114.554 0.339 0.000 2.906 198 T HA 0.764 5.116 4.350 0.002 0.000 0.295 198 T C -0.543 174.214 174.700 0.094 0.000 1.075 198 T CA -0.787 61.483 62.100 0.283 0.000 1.005 198 T CB 2.125 71.065 68.868 0.120 0.000 1.136 198 T HN 0.726 nan 8.240 nan 0.000 0.498 199 T N 0.732 115.103 114.554 -0.306 0.000 2.906 199 T HA 0.743 5.094 4.350 0.002 0.000 0.295 199 T C -0.776 173.797 174.700 -0.212 0.000 1.075 199 T CA -0.449 61.427 62.100 -0.372 0.000 1.005 199 T CB 1.662 70.047 68.868 -0.803 0.000 1.136 199 T HN 1.154 nan 8.240 nan 0.000 0.498 200 T N 0.319 114.807 114.554 -0.111 0.000 2.823 200 T HA 0.738 5.089 4.350 0.002 0.000 0.279 200 T C -0.902 173.772 174.700 -0.042 0.000 0.998 200 T CA -0.616 61.440 62.100 -0.073 0.000 0.994 200 T CB 1.130 69.971 68.868 -0.045 0.000 0.960 200 T HN 0.416 nan 8.240 nan 0.000 0.448 201 V N 3.506 123.377 119.914 -0.072 0.000 2.443 201 V HA 0.407 4.529 4.120 0.002 0.000 0.293 201 V C -0.285 175.752 176.094 -0.096 0.000 1.021 201 V CA -1.113 61.146 62.300 -0.069 0.000 0.848 201 V CB 1.276 33.005 31.823 -0.157 0.000 0.998 201 V HN 1.004 nan 8.190 nan 0.000 0.424 202 N N 4.717 123.383 118.700 -0.056 0.000 2.521 202 N HA 0.471 5.212 4.740 0.002 0.000 0.236 202 N C -0.741 174.738 175.510 -0.053 0.000 1.067 202 N CA -0.489 52.533 53.050 -0.048 0.000 0.939 202 N CB 0.816 39.286 38.487 -0.027 0.000 1.201 202 N HN 0.535 nan 8.380 nan 0.000 0.511 203 I N 1.360 121.884 120.570 -0.076 0.000 2.441 203 I HA 0.113 4.284 4.170 0.002 0.000 0.287 203 I C 0.803 176.970 176.117 0.082 0.000 1.049 203 I CA 0.162 61.435 61.300 -0.045 0.000 1.381 203 I CB 1.332 39.210 38.000 -0.203 0.000 1.409 203 I HN 0.312 nan 8.210 nan 0.000 0.523 204 T N 7.059 121.658 114.554 0.075 0.000 2.881 204 T HA 0.590 4.941 4.350 0.002 0.000 0.290 204 T C -0.680 174.078 174.700 0.096 0.000 1.000 204 T CA -0.741 61.404 62.100 0.076 0.000 0.978 204 T CB 0.516 69.399 68.868 0.025 0.000 0.997 204 T HN 0.346 nan 8.240 nan 0.000 0.443 205 L N 5.498 126.787 121.223 0.110 0.000 2.313 205 L HA 0.399 4.741 4.340 0.002 0.000 0.282 205 L C 1.362 178.267 176.870 0.058 0.000 1.092 205 L CA -0.713 54.191 54.840 0.106 0.000 0.831 205 L CB 0.988 43.123 42.059 0.127 0.000 1.159 205 L HN 0.835 nan 8.230 nan 0.000 0.442 206 T N -1.423 113.163 114.554 0.053 0.000 2.881 206 T HA 0.348 4.699 4.350 0.002 0.000 0.278 206 T C -0.095 174.625 174.700 0.032 0.000 0.982 206 T CA -0.965 61.157 62.100 0.036 0.000 0.989 206 T CB 1.686 70.575 68.868 0.035 0.000 1.058 206 T HN 0.321 nan 8.240 nan 0.000 0.529 207 D N 0.000 120.414 120.400 0.023 0.000 6.856 207 D HA 0.000 4.641 4.640 0.002 0.000 0.175 207 D CA 0.000 54.012 54.000 0.020 0.000 0.868 207 D CB 0.000 40.808 40.800 0.014 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683