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 2f9o_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV RYWMHFcGGS LIHPQWVLTA AHcVDLATLR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY IIQTGADIAL LELEEPVNIS DATA SEQUENCE SRVHTVMLPP ASETFPPGMP cWVTGWGDVD NDXEPLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI IRDDMLcAGN SQRDScKGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.117 176.117 0.001 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 4.081 123.997 119.914 0.003 0.000 2.407 17 V HA 0.688 4.808 4.120 0.001 0.000 0.278 17 V C 1.157 177.258 176.094 0.012 0.000 1.037 17 V CA 0.421 62.727 62.300 0.009 0.000 0.900 17 V CB 1.195 33.023 31.823 0.007 0.000 0.983 17 V HN 1.144 nan 8.190 nan 0.000 0.459 18 G N 3.463 112.273 108.800 0.017 0.000 2.176 18 G HA2 -0.113 3.848 3.960 0.001 0.000 0.252 18 G HA3 -0.113 3.848 3.960 0.001 0.000 0.252 18 G C 0.391 175.307 174.900 0.026 0.000 1.024 18 G CA 0.242 45.354 45.100 0.020 0.000 0.755 18 G HN 1.319 nan 8.290 nan 0.000 0.507 19 G N -1.098 107.720 108.800 0.029 0.000 2.990 19 G HA2 0.862 4.822 3.960 0.001 0.000 0.208 19 G HA3 0.862 4.822 3.960 0.001 0.000 0.208 19 G C -0.204 174.727 174.900 0.051 0.000 1.334 19 G CA 0.232 45.361 45.100 0.047 0.000 1.024 19 G HN 1.160 nan 8.290 nan 0.000 0.574 20 Q N -1.210 118.629 119.800 0.063 0.000 2.544 20 Q HA 0.512 4.852 4.340 0.001 0.000 0.291 20 Q C -1.023 174.997 176.000 0.033 0.000 1.068 20 Q CA -0.819 55.015 55.803 0.052 0.000 0.785 20 Q CB 2.030 30.810 28.738 0.070 0.000 1.481 20 Q HN 0.520 nan 8.270 nan 0.000 0.430 21 E N 0.547 120.757 120.200 0.016 0.000 2.384 21 E HA 0.346 4.697 4.350 0.001 0.000 0.266 21 E C -0.833 175.761 176.600 -0.008 0.000 1.012 21 E CA -0.080 56.312 56.400 -0.013 0.000 0.901 21 E CB 0.787 30.481 29.700 -0.010 0.000 0.967 21 E HN 0.595 nan 8.360 nan 0.000 0.435 22 A N 5.515 128.319 122.820 -0.026 0.000 2.388 22 A HA 0.360 4.680 4.320 0.001 0.000 0.257 22 A C -2.288 175.244 177.584 -0.086 0.000 1.095 22 A CA -1.353 50.691 52.037 0.012 0.000 0.791 22 A CB 0.240 19.314 19.000 0.123 0.000 1.029 22 A HN 0.558 nan 8.150 nan 0.000 0.489 23 P HA 0.177 nan 4.420 nan 0.000 0.271 23 P C 0.532 177.706 177.300 -0.210 0.000 1.218 23 P CA -0.270 62.729 63.100 -0.168 0.000 0.780 23 P CB 0.551 32.129 31.700 -0.203 0.000 0.901 24 R N 1.253 121.659 120.500 -0.157 0.000 2.133 24 R HA -0.166 4.175 4.340 0.001 0.000 0.247 24 R C 1.822 177.997 176.300 -0.207 0.000 1.151 24 R CA 2.242 58.252 56.100 -0.150 0.000 0.971 24 R CB -0.840 29.404 30.300 -0.094 0.000 0.866 24 R HN 0.584 nan 8.270 nan 0.000 0.447 25 S N 0.051 115.609 115.700 -0.237 0.000 2.603 25 S HA 0.086 4.556 4.470 0.001 0.000 0.220 25 S C 0.352 174.674 174.600 -0.462 0.000 0.967 25 S CA -0.002 58.032 58.200 -0.277 0.000 0.920 25 S CB 0.182 63.258 63.200 -0.207 0.000 0.773 25 S HN 0.043 nan 8.310 nan 0.000 0.529 26 K N 0.876 120.886 120.400 -0.651 0.000 2.123 26 K HA 0.241 4.562 4.320 0.001 0.000 0.259 26 K C -0.811 175.075 176.600 -1.190 0.000 0.960 26 K CA -0.657 54.902 56.287 -1.213 0.000 0.872 26 K CB 0.685 32.170 32.500 -1.692 0.000 1.079 26 K HN 0.536 nan 8.250 nan 0.000 0.440 27 W N 1.217 121.890 121.300 -1.044 0.000 5.432 27 W HA -0.114 4.546 4.660 0.000 0.000 0.413 27 W C -1.596 174.118 176.519 -1.342 0.000 1.618 27 W CA -0.621 55.798 57.345 -1.543 0.000 0.942 27 W CB -1.745 27.163 29.460 -0.920 0.000 2.830 27 W HN 0.541 nan 8.180 nan 0.000 1.362 28 P HA -0.166 nan 4.420 nan 0.000 0.230 28 P C 1.144 178.185 177.300 -0.431 0.000 1.158 28 P CA 2.135 64.819 63.100 -0.693 0.000 0.769 28 P CB -0.183 31.030 31.700 -0.812 0.000 0.807 29 W N -0.503 120.715 121.300 -0.136 0.000 3.197 29 W HA 0.368 5.028 4.660 0.000 0.000 0.274 29 W C 0.699 177.222 176.519 0.006 0.000 1.297 29 W CA -0.571 56.748 57.345 -0.043 0.000 1.662 29 W CB -1.520 27.936 29.460 -0.007 0.000 1.106 29 W HN -0.157 nan 8.180 nan 0.000 0.663 30 Q N 2.913 122.696 119.800 -0.029 0.000 2.330 30 Q HA 0.303 4.643 4.340 0.001 0.000 0.279 30 Q C -0.193 175.909 176.000 0.170 0.000 1.024 30 Q CA 0.130 55.983 55.803 0.084 0.000 0.900 30 Q CB 1.043 29.716 28.738 -0.107 0.000 1.221 30 Q HN 0.272 nan 8.270 nan 0.000 0.396 31 V N 0.418 120.466 119.914 0.224 0.000 3.040 31 V HA 0.852 4.972 4.120 0.001 0.000 0.312 31 V C -0.849 175.416 176.094 0.286 0.000 1.115 31 V CA -0.630 61.799 62.300 0.216 0.000 0.998 31 V CB 2.093 33.983 31.823 0.112 0.000 1.042 31 V HN 0.731 nan 8.190 nan 0.000 0.433 32 S N 2.845 118.626 115.700 0.135 0.000 2.473 32 S HA 0.746 5.217 4.470 0.001 0.000 0.307 32 S C -0.764 173.768 174.600 -0.113 0.000 1.094 32 S CA -0.740 57.489 58.200 0.048 0.000 1.070 32 S CB 0.821 63.842 63.200 -0.298 0.000 1.019 32 S HN 0.816 nan 8.310 nan 0.000 0.480 33 L N 5.313 126.343 121.223 -0.321 0.000 2.289 33 L HA 0.634 4.974 4.340 0.001 0.000 0.285 33 L C 0.197 176.820 176.870 -0.413 0.000 1.049 33 L CA -0.904 53.659 54.840 -0.461 0.000 0.804 33 L CB 0.996 42.540 42.059 -0.859 0.000 1.195 33 L HN 0.532 nan 8.230 nan 0.000 0.428 34 R N 2.591 123.116 120.500 0.042 0.000 2.637 34 R HA 0.601 4.942 4.340 0.001 0.000 0.291 34 R C -0.928 175.748 176.300 0.627 0.000 0.963 34 R CA -0.791 55.519 56.100 0.349 0.000 0.901 34 R CB 2.614 33.112 30.300 0.330 0.000 1.160 34 R HN 0.356 nan 8.270 nan 0.000 0.457 35 V N 2.760 122.968 119.914 0.491 0.000 2.555 35 V HA 0.383 4.503 4.120 0.001 0.000 0.302 35 V C 0.154 176.217 176.094 -0.052 0.000 1.038 35 V CA -1.098 61.303 62.300 0.168 0.000 0.887 35 V CB 1.689 33.348 31.823 -0.272 0.000 0.991 35 V HN 0.722 nan 8.190 nan 0.000 0.434 36 R N 6.079 126.427 120.500 -0.253 0.000 2.446 36 R HA 0.118 4.458 4.340 0.001 0.000 0.314 36 R C -0.190 175.798 176.300 -0.519 0.000 1.003 36 R CA -0.118 55.498 56.100 -0.808 0.000 1.018 36 R CB -0.000 29.850 30.300 -0.749 0.000 0.945 36 R HN 0.859 nan 8.270 nan 0.000 0.419 37 Y N 2.624 122.764 120.300 -0.268 0.000 3.037 37 Y HA -0.234 4.316 4.550 0.001 0.000 0.353 37 Y C -0.567 175.148 175.900 -0.308 0.000 1.263 37 Y CA -0.536 57.399 58.100 -0.274 0.000 1.427 37 Y CB -0.216 38.107 38.460 -0.228 0.000 1.282 37 Y HN 0.539 nan 8.280 nan 0.000 0.666 38 W N 2.742 124.008 121.300 -0.056 0.000 2.290 38 W HA 0.308 4.968 4.660 0.000 0.000 0.408 38 W C 0.274 176.726 176.519 -0.111 0.000 0.966 38 W CA -0.481 56.818 57.345 -0.076 0.000 1.579 38 W CB 0.111 29.601 29.460 0.049 0.000 1.662 38 W HN 0.423 nan 8.180 nan 0.000 0.341 39 M N 2.968 122.381 119.600 -0.312 0.000 2.217 39 M HA 0.121 4.601 4.480 0.001 0.000 0.354 39 M C 0.357 176.771 176.300 0.191 0.000 1.225 39 M CA -0.474 54.662 55.300 -0.273 0.000 1.137 39 M CB 0.495 32.700 32.600 -0.659 0.000 1.576 39 M HN 0.360 nan 8.290 nan 0.000 0.461 40 H N 4.534 123.727 119.070 0.204 0.000 2.848 40 H HA 0.166 4.722 4.556 0.001 0.000 0.341 40 H C -0.343 175.072 175.328 0.144 0.000 1.060 40 H CA 0.753 56.831 56.048 0.051 0.000 1.444 40 H CB 0.397 30.067 29.762 -0.152 0.000 1.446 40 H HN 0.614 nan 8.280 nan 0.000 0.583 41 F N 0.605 120.214 119.950 -0.569 0.000 2.925 41 F HA 0.429 4.956 4.527 0.001 0.000 0.359 41 F C -0.635 174.914 175.800 -0.418 0.000 1.038 41 F CA -0.716 57.076 58.000 -0.347 0.000 1.130 41 F CB 0.005 38.900 39.000 -0.175 0.000 1.093 41 F HN 0.485 nan 8.300 nan 0.000 0.561 42 c N 0.603 118.455 118.600 -1.247 0.000 3.312 42 c HA 0.756 5.326 4.570 0.001 0.000 0.332 42 c C 0.575 174.367 174.090 -0.498 0.000 1.340 42 c CA -0.524 55.369 56.329 -0.728 0.000 1.265 42 c CB 1.167 43.270 42.510 -0.679 0.000 1.563 42 c HN 0.721 nan 8.230 nan 0.000 0.471 43 G N -0.012 108.710 108.800 -0.131 0.000 2.531 43 G HA2 0.824 4.784 3.960 0.001 0.000 0.313 43 G HA3 0.824 4.784 3.960 0.001 0.000 0.313 43 G C -0.257 174.625 174.900 -0.030 0.000 1.238 43 G CA 0.221 45.354 45.100 0.055 0.000 0.994 43 G HN 1.466 nan 8.290 nan 0.000 0.493 44 G N -1.570 107.260 108.800 0.050 0.000 2.506 44 G HA2 0.649 4.609 3.960 0.001 0.000 0.292 44 G HA3 0.649 4.609 3.960 0.001 0.000 0.292 44 G C -0.967 174.003 174.900 0.116 0.000 1.425 44 G CA 0.324 45.452 45.100 0.047 0.000 0.788 44 G HN 1.544 nan 8.290 nan 0.000 0.490 45 S N -1.075 114.702 115.700 0.130 0.000 2.540 45 S HA 0.647 5.117 4.470 0.001 0.000 0.275 45 S C -1.204 173.509 174.600 0.190 0.000 1.123 45 S CA -0.710 57.607 58.200 0.195 0.000 0.907 45 S CB 1.976 65.268 63.200 0.154 0.000 1.081 45 S HN 1.189 nan 8.310 nan 0.000 0.476 46 L N 3.473 124.840 121.223 0.241 0.000 2.325 46 L HA 0.491 4.831 4.340 0.001 0.000 0.284 46 L C 0.582 177.592 176.870 0.232 0.000 1.089 46 L CA -0.233 54.745 54.840 0.230 0.000 0.836 46 L CB 0.115 42.308 42.059 0.224 0.000 1.184 46 L HN 0.839 nan 8.230 nan 0.000 0.444 47 I N 0.958 121.670 120.570 0.237 0.000 4.018 47 I HA 0.403 4.573 4.170 0.001 0.000 0.337 47 I C -0.023 176.273 176.117 0.298 0.000 1.327 47 I CA -0.363 61.065 61.300 0.214 0.000 1.100 47 I CB -0.097 38.006 38.000 0.171 0.000 1.025 47 I HN 0.682 nan 8.210 nan 0.000 0.396 48 H N -0.210 118.990 119.070 0.218 0.000 3.068 48 H HA 0.314 4.870 4.556 0.001 0.000 0.342 48 H C -2.661 172.799 175.328 0.220 0.000 1.284 48 H CA -0.929 55.256 56.048 0.228 0.000 1.181 48 H CB 1.896 31.837 29.762 0.299 0.000 1.898 48 H HN -0.351 nan 8.280 nan 0.000 0.540 49 P HA -0.145 nan 4.420 nan 0.000 0.220 49 P C 0.574 177.996 177.300 0.203 0.000 1.144 49 P CA 1.419 64.561 63.100 0.070 0.000 0.800 49 P CB 0.271 31.934 31.700 -0.062 0.000 0.772 50 Q N -3.243 116.839 119.800 0.470 0.000 2.171 50 Q HA 0.115 4.455 4.340 0.001 0.000 0.218 50 Q C -0.852 175.072 176.000 -0.127 0.000 0.822 50 Q CA -0.194 55.685 55.803 0.126 0.000 0.987 50 Q CB 0.434 29.189 28.738 0.027 0.000 1.144 50 Q HN 0.150 nan 8.270 nan 0.000 0.494 51 W N -0.071 121.334 121.300 0.174 0.000 2.839 51 W HA 0.521 5.181 4.660 0.000 0.000 0.334 51 W C -0.955 175.622 176.519 0.095 0.000 1.064 51 W CA -0.659 56.737 57.345 0.085 0.000 1.236 51 W CB 1.486 30.961 29.460 0.026 0.000 1.405 51 W HN -0.323 nan 8.180 nan 0.000 0.478 52 V N 4.863 124.946 119.914 0.281 0.000 2.435 52 V HA 0.412 4.533 4.120 0.001 0.000 0.290 52 V C -0.610 175.606 176.094 0.203 0.000 1.030 52 V CA -1.009 61.409 62.300 0.197 0.000 0.881 52 V CB 1.414 33.299 31.823 0.103 0.000 0.983 52 V HN 0.371 nan 8.190 nan 0.000 0.445 53 L N 5.081 126.404 121.223 0.166 0.000 2.295 53 L HA 0.825 5.165 4.340 0.001 0.000 0.285 53 L C -0.014 176.905 176.870 0.081 0.000 1.035 53 L CA 1.095 56.020 54.840 0.141 0.000 0.806 53 L CB 1.685 43.822 42.059 0.129 0.000 1.214 53 L HN 0.834 nan 8.230 nan 0.000 0.426 54 T N 2.923 117.505 114.554 0.046 0.000 2.618 54 T HA 0.823 5.173 4.350 0.001 0.000 0.293 54 T C -1.369 173.279 174.700 -0.087 0.000 1.093 54 T CA -0.047 62.036 62.100 -0.029 0.000 1.061 54 T CB 1.087 69.917 68.868 -0.063 0.000 1.498 54 T HN 0.880 nan 8.240 nan 0.000 0.494 55 A N 0.432 123.141 122.820 -0.185 0.000 2.306 55 A HA 0.751 5.071 4.320 0.001 0.000 0.314 55 A C 1.421 178.768 177.584 -0.395 0.000 1.164 55 A CA 0.226 52.093 52.037 -0.282 0.000 0.822 55 A CB 0.498 19.302 19.000 -0.327 0.000 1.130 55 A HN 1.164 nan 8.150 nan 0.000 0.496 56 A N 1.228 123.724 122.820 -0.541 0.000 1.940 56 A HA -0.183 4.137 4.320 0.001 0.000 0.219 56 A C 1.819 179.018 177.584 -0.643 0.000 1.176 56 A CA 1.886 53.512 52.037 -0.684 0.000 0.631 56 A CB -1.093 17.188 19.000 -1.198 0.000 0.814 56 A HN 1.124 nan 8.150 nan 0.000 0.446 57 H N -1.606 117.059 119.070 -0.674 0.000 2.518 57 H HA -0.099 4.457 4.556 0.000 0.000 0.289 57 H C 1.753 177.071 175.328 -0.016 0.000 1.051 57 H CA 1.448 57.412 56.048 -0.141 0.000 1.280 57 H CB -0.737 29.066 29.762 0.067 0.000 1.380 57 H HN 0.427 nan 8.280 nan 0.000 0.566 58 c N 1.458 119.774 118.600 -0.472 0.000 2.468 58 c HA 0.148 4.718 4.570 0.001 0.000 0.277 58 c C 1.415 175.556 174.090 0.086 0.000 1.400 58 c CA 0.330 56.563 56.329 -0.159 0.000 1.770 58 c CB -0.556 41.832 42.510 -0.203 0.000 1.905 58 c HN 0.539 nan 8.230 nan 0.000 0.519 59 V N -2.188 117.725 119.914 -0.001 0.000 3.074 59 V HA 0.502 4.622 4.120 0.001 0.000 0.314 59 V C -0.602 175.519 176.094 0.045 0.000 1.117 59 V CA -0.962 61.364 62.300 0.042 0.000 1.014 59 V CB 0.962 32.814 31.823 0.048 0.000 1.057 59 V HN 0.064 nan 8.190 nan 0.000 0.438 60 D N 1.272 121.674 120.400 0.004 0.000 3.264 60 D HA -0.113 4.527 4.640 0.001 0.000 0.213 60 D C 1.181 177.495 176.300 0.024 0.000 1.112 60 D CA 0.762 54.769 54.000 0.012 0.000 0.777 60 D CB 0.492 41.296 40.800 0.007 0.000 1.156 60 D HN 0.650 nan 8.370 nan 0.000 0.556 61 L N 3.595 124.834 121.223 0.026 0.000 2.261 61 L HA -0.196 4.145 4.340 0.001 0.000 0.216 61 L C 2.435 179.339 176.870 0.056 0.000 1.114 61 L CA 1.137 55.996 54.840 0.033 0.000 0.777 61 L CB -0.565 41.502 42.059 0.014 0.000 0.910 61 L HN 0.501 nan 8.230 nan 0.000 0.440 62 A N 0.295 123.151 122.820 0.060 0.000 2.019 62 A HA -0.180 4.140 4.320 0.001 0.000 0.219 62 A C 2.206 179.902 177.584 0.187 0.000 1.164 62 A CA 1.966 54.062 52.037 0.099 0.000 0.644 62 A CB -0.726 18.317 19.000 0.071 0.000 0.805 62 A HN 0.518 nan 8.150 nan 0.000 0.449 63 T N -2.940 111.698 114.554 0.140 0.000 3.219 63 T HA 0.455 4.806 4.350 0.001 0.000 0.249 63 T C 0.026 174.912 174.700 0.311 0.000 1.099 63 T CA 0.031 62.233 62.100 0.171 0.000 0.988 63 T CB -0.434 68.444 68.868 0.017 0.000 0.999 63 T HN 0.221 nan 8.240 nan 0.000 0.550 64 L N 0.802 122.192 121.223 0.278 0.000 2.381 64 L HA 0.784 5.125 4.340 0.001 0.000 0.268 64 L C -1.153 175.735 176.870 0.031 0.000 0.997 64 L CA -0.754 54.227 54.840 0.235 0.000 0.818 64 L CB 1.911 44.062 42.059 0.154 0.000 1.310 64 L HN -0.085 nan 8.230 nan 0.000 0.416 65 R N 2.936 123.405 120.500 -0.051 0.000 2.740 65 R HA 0.690 5.030 4.340 0.001 0.000 0.273 65 R C -1.718 174.490 176.300 -0.153 0.000 0.998 65 R CA -0.799 55.132 56.100 -0.281 0.000 0.900 65 R CB 2.214 32.066 30.300 -0.747 0.000 1.223 65 R HN 0.461 nan 8.270 nan 0.000 0.466 66 V N 2.097 121.914 119.914 -0.162 0.000 2.513 66 V HA 0.322 4.443 4.120 0.001 0.000 0.299 66 V C -0.386 175.636 176.094 -0.119 0.000 1.035 66 V CA -0.658 61.575 62.300 -0.112 0.000 0.889 66 V CB 1.823 33.598 31.823 -0.080 0.000 0.988 66 V HN 0.592 nan 8.190 nan 0.000 0.440 67 Q N 4.250 123.992 119.800 -0.098 0.000 2.333 67 Q HA 0.584 4.924 4.340 0.001 0.000 0.268 67 Q C -1.105 174.873 176.000 -0.037 0.000 1.007 67 Q CA -0.274 55.473 55.803 -0.093 0.000 0.810 67 Q CB 1.489 30.145 28.738 -0.138 0.000 1.264 67 Q HN 0.676 nan 8.270 nan 0.000 0.452 68 L N 1.940 123.155 121.223 -0.014 0.000 2.475 68 L HA 0.415 4.755 4.340 0.001 0.000 0.250 68 L C 0.478 177.385 176.870 0.061 0.000 1.224 68 L CA -0.964 53.895 54.840 0.031 0.000 0.821 68 L CB 0.216 42.288 42.059 0.021 0.000 1.141 68 L HN 0.688 nan 8.230 nan 0.000 0.494 69 R N 1.930 122.475 120.500 0.076 0.000 2.584 69 R HA -0.103 4.238 4.340 0.001 0.000 0.315 69 R C -0.715 175.643 176.300 0.098 0.000 0.863 69 R CA 0.730 56.887 56.100 0.095 0.000 1.139 69 R CB -0.420 29.867 30.300 -0.022 0.000 0.880 69 R HN 0.651 nan 8.270 nan 0.000 0.413 70 E N 2.289 122.605 120.200 0.193 0.000 2.340 70 E HA 0.164 4.514 4.350 0.001 0.000 0.273 70 E C -0.527 176.200 176.600 0.211 0.000 0.891 70 E CA -1.064 55.425 56.400 0.148 0.000 0.757 70 E CB 1.413 31.163 29.700 0.084 0.000 1.231 70 E HN 0.402 nan 8.360 nan 0.000 0.439 71 Q N 0.709 120.567 119.800 0.097 0.000 2.083 71 Q HA 0.016 4.356 4.340 0.001 0.000 0.198 71 Q C -0.419 175.477 176.000 -0.173 0.000 0.969 71 Q CA 1.778 57.540 55.803 -0.069 0.000 0.838 71 Q CB 0.061 28.710 28.738 -0.148 0.000 0.900 71 Q HN 0.635 nan 8.270 nan 0.000 0.436 72 H N -0.930 118.265 119.070 0.208 0.000 2.589 72 H HA 0.381 4.937 4.556 0.000 0.000 0.335 72 H C -0.885 174.497 175.328 0.091 0.000 1.019 72 H CA -0.696 55.475 56.048 0.205 0.000 1.213 72 H CB 1.104 30.939 29.762 0.121 0.000 1.472 72 H HN 0.055 nan 8.280 nan 0.000 0.508 73 L N 3.759 124.951 121.223 -0.051 0.000 2.514 73 L HA -0.180 4.161 4.340 0.001 0.000 0.280 73 L C 0.303 177.007 176.870 -0.276 0.000 1.223 73 L CA 0.555 55.022 54.840 -0.622 0.000 0.864 73 L CB -0.009 41.232 42.059 -1.363 0.000 1.118 73 L HN 0.922 nan 8.230 nan 0.000 0.494 74 Y N 0.154 120.471 120.300 0.028 0.000 3.707 74 Y HA -0.382 4.168 4.550 0.000 0.000 0.395 74 Y C 0.483 176.466 175.900 0.138 0.000 1.233 74 Y CA 1.012 59.173 58.100 0.101 0.000 2.151 74 Y CB -2.353 36.185 38.460 0.130 0.000 0.880 74 Y HN 0.559 nan 8.280 nan 0.000 0.464 80 D N 2.061 122.455 120.400 -0.009 0.000 2.455 80 D HA 0.025 4.665 4.640 0.001 0.000 0.241 80 D C 0.142 176.422 176.300 -0.033 0.000 1.138 80 D CA 0.724 54.719 54.000 -0.007 0.000 0.877 80 D CB 0.703 41.527 40.800 0.041 0.000 1.187 80 D HN 0.202 nan 8.370 nan 0.000 0.451 81 Q N 1.769 121.538 119.800 -0.052 0.000 3.244 81 Q HA 0.265 4.606 4.340 0.001 0.000 0.249 81 Q C -0.516 175.423 176.000 -0.101 0.000 0.951 81 Q CA -0.379 55.386 55.803 -0.064 0.000 0.740 81 Q CB 0.879 29.590 28.738 -0.044 0.000 1.334 81 Q HN 0.302 nan 8.270 nan 0.000 0.448 82 L N 1.929 123.057 121.223 -0.157 0.000 2.485 82 L HA 0.234 4.575 4.340 0.001 0.000 0.275 82 L C -0.121 176.617 176.870 -0.221 0.000 1.207 82 L CA 0.251 54.943 54.840 -0.247 0.000 0.855 82 L CB 0.172 41.952 42.059 -0.464 0.000 1.114 82 L HN 0.347 nan 8.230 nan 0.000 0.485 83 L N 4.679 125.775 121.223 -0.210 0.000 2.341 83 L HA 0.530 4.871 4.340 0.001 0.000 0.278 83 L C -2.226 174.534 176.870 -0.184 0.000 1.005 83 L CA -2.002 52.740 54.840 -0.164 0.000 0.818 83 L CB 2.059 44.050 42.059 -0.114 0.000 1.259 83 L HN 0.387 nan 8.230 nan 0.000 0.418 84 P HA 0.166 nan 4.420 nan 0.000 0.277 84 P C -0.837 176.393 177.300 -0.116 0.000 1.240 84 P CA -0.352 62.664 63.100 -0.139 0.000 0.798 84 P CB 1.806 33.442 31.700 -0.108 0.000 0.979 85 V N 2.029 121.884 119.914 -0.097 0.000 2.394 85 V HA 0.113 4.233 4.120 0.001 0.000 0.282 85 V C 1.805 177.842 176.094 -0.096 0.000 1.031 85 V CA 0.267 62.507 62.300 -0.100 0.000 0.881 85 V CB 0.883 32.665 31.823 -0.068 0.000 0.982 85 V HN 0.706 nan 8.190 nan 0.000 0.451 86 S N 4.371 119.990 115.700 -0.134 0.000 2.395 86 S HA 0.116 4.586 4.470 0.001 0.000 0.225 86 S C 0.853 175.392 174.600 -0.102 0.000 1.027 86 S CA 0.739 58.867 58.200 -0.120 0.000 0.965 86 S CB 0.058 63.164 63.200 -0.157 0.000 0.812 86 S HN 0.754 nan 8.310 nan 0.000 0.482 87 R N -0.303 120.118 120.500 -0.132 0.000 2.604 87 R HA 0.514 4.854 4.340 0.001 0.000 0.270 87 R C -2.101 174.165 176.300 -0.057 0.000 1.052 87 R CA -0.554 55.497 56.100 -0.081 0.000 0.902 87 R CB 1.015 31.270 30.300 -0.074 0.000 1.233 87 R HN 0.258 nan 8.270 nan 0.000 0.455 88 I N 5.454 126.020 120.570 -0.006 0.000 2.389 88 I HA 0.383 4.554 4.170 0.001 0.000 0.288 88 I C -0.404 175.737 176.117 0.040 0.000 0.999 88 I CA -0.805 60.511 61.300 0.028 0.000 1.129 88 I CB 1.870 39.891 38.000 0.035 0.000 1.288 88 I HN 0.471 nan 8.210 nan 0.000 0.444 89 I N 7.104 127.706 120.570 0.055 0.000 2.354 89 I HA 0.357 4.527 4.170 0.001 0.000 0.286 89 I C -0.496 175.734 176.117 0.189 0.000 1.007 89 I CA -0.724 60.588 61.300 0.019 0.000 1.167 89 I CB 1.685 39.510 38.000 -0.291 0.000 1.320 89 I HN 0.178 nan 8.210 nan 0.000 0.458 90 V N 5.206 125.232 119.914 0.188 0.000 2.483 90 V HA 0.232 4.352 4.120 0.001 0.000 0.295 90 V C 0.371 176.583 176.094 0.196 0.000 1.035 90 V CA -0.754 61.648 62.300 0.169 0.000 0.896 90 V CB 1.531 33.423 31.823 0.116 0.000 0.986 90 V HN 0.601 nan 8.190 nan 0.000 0.447 91 H N 8.047 127.032 119.070 -0.142 0.000 3.070 91 H HA 0.046 4.602 4.556 0.001 0.000 0.313 91 H C -1.452 173.861 175.328 -0.024 0.000 0.997 91 H CA -1.069 54.766 56.048 -0.355 0.000 1.438 91 H CB 1.678 30.891 29.762 -0.915 0.000 1.455 91 H HN 0.412 nan 8.280 nan 0.000 0.575 92 P HA -0.138 nan 4.420 nan 0.000 0.222 92 P C 0.899 178.335 177.300 0.226 0.000 1.147 92 P CA 0.864 64.051 63.100 0.144 0.000 0.790 92 P CB 0.474 32.226 31.700 0.087 0.000 0.780 93 Q N -1.294 118.747 119.800 0.401 0.000 2.444 93 Q HA 0.055 4.395 4.340 0.001 0.000 0.206 93 Q C 0.401 176.514 176.000 0.188 0.000 0.948 93 Q CA -0.051 55.908 55.803 0.260 0.000 0.946 93 Q CB -0.495 28.384 28.738 0.235 0.000 1.027 93 Q HN 0.306 nan 8.270 nan 0.000 0.513 94 F N 0.427 120.425 119.950 0.080 0.000 2.438 94 F HA 0.098 4.625 4.527 0.000 0.000 0.356 94 F C 0.556 176.435 175.800 0.132 0.000 1.099 94 F CA -0.320 57.702 58.000 0.036 0.000 1.185 94 F CB 0.443 39.430 39.000 -0.021 0.000 1.115 94 F HN -0.078 nan 8.300 nan 0.000 0.526 95 Y N 6.328 125.972 120.300 -1.094 0.000 2.965 95 Y HA 0.420 4.970 4.550 0.000 0.000 0.242 95 Y C -0.554 174.677 175.900 -1.115 0.000 1.078 95 Y CA 0.211 57.805 58.100 -0.843 0.000 1.288 95 Y CB 0.253 38.492 38.460 -0.368 0.000 1.459 95 Y HN 0.383 nan 8.280 nan 0.000 0.438 96 I N -0.186 119.753 120.570 -1.051 0.000 2.865 96 I HA 0.311 4.482 4.170 0.001 0.000 0.302 96 I C 1.290 177.277 176.117 -0.218 0.000 1.140 96 I CA -0.927 59.989 61.300 -0.640 0.000 1.021 96 I CB 2.311 40.100 38.000 -0.352 0.000 1.233 96 I HN 0.215 nan 8.210 nan 0.000 0.427 97 I N -0.214 120.397 120.570 0.068 0.000 2.208 97 I HA -0.260 3.910 4.170 0.001 0.000 0.245 97 I C 1.775 177.915 176.117 0.039 0.000 1.097 97 I CA 1.724 63.127 61.300 0.172 0.000 1.363 97 I CB -0.702 37.326 38.000 0.046 0.000 1.051 97 I HN 0.761 nan 8.210 nan 0.000 0.413 98 Q N 1.418 121.197 119.800 -0.036 0.000 2.364 98 Q HA -0.091 4.250 4.340 0.001 0.000 0.209 98 Q C 1.818 177.769 176.000 -0.081 0.000 0.977 98 Q CA 1.926 57.678 55.803 -0.086 0.000 0.885 98 Q CB -0.458 28.216 28.738 -0.107 0.000 0.941 98 Q HN 0.807 nan 8.270 nan 0.000 0.464 99 T N -3.518 111.001 114.554 -0.058 0.000 3.145 99 T HA 0.520 4.870 4.350 0.001 0.000 0.255 99 T C 0.894 175.573 174.700 -0.035 0.000 1.039 99 T CA -0.083 61.985 62.100 -0.052 0.000 0.928 99 T CB 0.103 68.946 68.868 -0.042 0.000 1.029 99 T HN 0.370 nan 8.240 nan 0.000 0.554 100 G N 1.242 110.036 108.800 -0.009 0.000 2.693 100 G HA2 0.259 4.220 3.960 0.001 0.000 0.226 100 G HA3 0.259 4.220 3.960 0.001 0.000 0.226 100 G C 0.404 175.330 174.900 0.045 0.000 1.354 100 G CA 0.127 45.224 45.100 -0.006 0.000 0.873 100 G HN 1.636 nan 8.290 nan 0.000 0.562 101 A N -1.517 121.253 122.820 -0.085 0.000 2.832 101 A HA -0.111 4.210 4.320 0.001 0.000 0.280 101 A C 0.711 178.094 177.584 -0.336 0.000 1.464 101 A CA 2.219 54.006 52.037 -0.417 0.000 0.804 101 A CB -1.614 17.166 19.000 -0.366 0.000 1.020 101 A HN 2.318 nan 8.150 nan 0.000 0.563 102 D N 0.116 120.384 120.400 -0.219 0.000 2.558 102 D HA 0.536 5.176 4.640 0.001 0.000 0.221 102 D C -0.197 175.854 176.300 -0.414 0.000 1.143 102 D CA 0.449 54.247 54.000 -0.338 0.000 1.010 102 D CB -0.322 40.433 40.800 -0.075 0.000 1.068 102 D HN 0.660 nan 8.370 nan 0.000 0.511 103 I N 1.002 121.245 120.570 -0.545 0.000 2.775 103 I HA 0.662 4.832 4.170 0.001 0.000 0.295 103 I C -1.845 174.086 176.117 -0.309 0.000 1.287 103 I CA -0.580 60.477 61.300 -0.404 0.000 1.029 103 I CB 1.734 39.430 38.000 -0.508 0.000 1.282 103 I HN 0.280 nan 8.210 nan 0.000 0.426 104 A N 6.877 129.661 122.820 -0.060 0.000 2.587 104 A HA 0.863 5.183 4.320 0.001 0.000 0.293 104 A C -2.156 175.571 177.584 0.238 0.000 1.087 104 A CA -0.563 51.548 52.037 0.123 0.000 0.692 104 A CB 1.866 20.858 19.000 -0.013 0.000 1.291 104 A HN 0.598 nan 8.150 nan 0.000 0.407 105 L N 0.571 121.963 121.223 0.281 0.000 2.362 105 L HA 0.632 4.972 4.340 0.001 0.000 0.271 105 L C -1.425 175.596 176.870 0.252 0.000 1.002 105 L CA -0.803 54.200 54.840 0.271 0.000 0.818 105 L CB 1.888 44.072 42.059 0.207 0.000 1.298 105 L HN 0.507 nan 8.230 nan 0.000 0.420 106 L N 2.525 123.888 121.223 0.233 0.000 2.319 106 L HA 0.392 4.732 4.340 0.001 0.000 0.281 106 L C -0.078 176.716 176.870 -0.126 0.000 1.005 106 L CA -0.155 54.720 54.840 0.057 0.000 0.828 106 L CB 1.585 43.656 42.059 0.019 0.000 1.227 106 L HN 0.518 nan 8.230 nan 0.000 0.415 107 E N 3.731 123.652 120.200 -0.465 0.000 2.167 107 E HA 0.418 4.768 4.350 0.001 0.000 0.284 107 E C -0.804 175.482 176.600 -0.522 0.000 1.016 107 E CA -0.509 55.274 56.400 -1.027 0.000 0.817 107 E CB 0.784 29.710 29.700 -1.291 0.000 1.080 107 E HN 0.491 nan 8.360 nan 0.000 0.397 108 L N 3.562 124.522 121.223 -0.438 0.000 2.466 108 L HA 0.151 4.492 4.340 0.001 0.000 0.257 108 L C 1.595 178.327 176.870 -0.230 0.000 1.189 108 L CA -0.120 54.573 54.840 -0.244 0.000 0.813 108 L CB 0.515 42.480 42.059 -0.156 0.000 1.118 108 L HN 0.729 nan 8.230 nan 0.000 0.471 109 E N -0.129 119.979 120.200 -0.153 0.000 2.150 109 E HA -0.080 4.271 4.350 0.001 0.000 0.193 109 E C -0.179 176.363 176.600 -0.097 0.000 0.985 109 E CA 0.898 57.226 56.400 -0.119 0.000 0.814 109 E CB 0.474 30.120 29.700 -0.089 0.000 0.752 109 E HN 0.449 nan 8.360 nan 0.000 0.466 110 E N -0.009 120.140 120.200 -0.086 0.000 2.393 110 E HA 0.289 4.639 4.350 0.001 0.000 0.273 110 E C -2.628 173.950 176.600 -0.037 0.000 0.918 110 E CA -2.231 54.138 56.400 -0.052 0.000 0.773 110 E CB 1.697 31.375 29.700 -0.037 0.000 1.275 110 E HN -0.030 nan 8.360 nan 0.000 0.451 111 P HA 0.045 nan 4.420 nan 0.000 0.276 111 P C 0.283 177.594 177.300 0.018 0.000 1.235 111 P CA -0.298 62.820 63.100 0.030 0.000 0.772 111 P CB 0.935 32.667 31.700 0.053 0.000 0.871 112 V N 2.742 122.672 119.914 0.027 0.000 3.185 112 V HA 0.244 4.364 4.120 0.001 0.000 0.305 112 V C 0.384 176.494 176.094 0.026 0.000 1.090 112 V CA -0.472 61.842 62.300 0.022 0.000 1.107 112 V CB 0.359 32.202 31.823 0.032 0.000 1.061 112 V HN 0.435 nan 8.190 nan 0.000 0.480 113 N N 3.681 122.395 118.700 0.023 0.000 2.411 113 N HA 0.260 5.001 4.740 0.001 0.000 0.259 113 N C -0.501 175.033 175.510 0.040 0.000 1.103 113 N CA -0.311 52.753 53.050 0.024 0.000 0.954 113 N CB 0.338 38.835 38.487 0.017 0.000 1.085 113 N HN 0.598 nan 8.380 nan 0.000 0.485 114 I N 2.055 122.651 120.570 0.044 0.000 2.441 114 I HA 0.123 4.293 4.170 0.001 0.000 0.287 114 I C 1.062 177.219 176.117 0.067 0.000 1.049 114 I CA 0.054 61.397 61.300 0.072 0.000 1.381 114 I CB 0.325 38.361 38.000 0.061 0.000 1.409 114 I HN 0.485 nan 8.210 nan 0.000 0.523 115 S N 2.975 118.737 115.700 0.103 0.000 2.705 115 S HA 0.377 4.847 4.470 0.001 0.000 0.280 115 S C 0.688 175.388 174.600 0.166 0.000 1.174 115 S CA -0.027 58.225 58.200 0.086 0.000 0.823 115 S CB 1.405 64.639 63.200 0.056 0.000 1.162 115 S HN 0.552 nan 8.310 nan 0.000 0.487 116 S N 0.401 116.171 115.700 0.117 0.000 2.428 116 S HA -0.014 4.456 4.470 0.001 0.000 0.230 116 S C 1.533 176.217 174.600 0.140 0.000 1.014 116 S CA 0.558 58.855 58.200 0.162 0.000 0.957 116 S CB -0.492 62.745 63.200 0.062 0.000 0.784 116 S HN 0.673 nan 8.310 nan 0.000 0.499 117 R N 0.357 120.890 120.500 0.056 0.000 2.173 117 R HA 0.354 4.694 4.340 0.001 0.000 0.208 117 R C -0.384 175.876 176.300 -0.066 0.000 1.035 117 R CA 0.396 56.478 56.100 -0.029 0.000 1.004 117 R CB 0.251 30.537 30.300 -0.023 0.000 0.917 117 R HN 0.302 nan 8.270 nan 0.000 0.462 118 V N 2.669 122.588 119.914 0.008 0.000 2.488 118 V HA 0.322 4.442 4.120 0.001 0.000 0.293 118 V C -0.715 175.445 176.094 0.109 0.000 1.027 118 V CA -0.845 61.450 62.300 -0.010 0.000 0.862 118 V CB 1.287 33.121 31.823 0.020 0.000 1.008 118 V HN 0.419 nan 8.190 nan 0.000 0.428 119 H N 1.607 120.729 119.070 0.087 0.000 2.948 119 H HA 0.538 5.095 4.556 0.000 0.000 0.315 119 H C -0.461 175.019 175.328 0.253 0.000 1.360 119 H CA -0.338 55.793 56.048 0.138 0.000 1.125 119 H CB 1.710 31.543 29.762 0.118 0.000 1.844 119 H HN 0.525 nan 8.280 nan 0.000 0.529 120 T N -0.796 114.029 114.554 0.452 0.000 2.860 120 T HA 0.374 4.724 4.350 0.001 0.000 0.299 120 T C 0.214 175.175 174.700 0.436 0.000 1.045 120 T CA -0.597 61.728 62.100 0.375 0.000 1.071 120 T CB 1.376 70.388 68.868 0.240 0.000 0.985 120 T HN 0.418 nan 8.240 nan 0.000 0.537 121 V N 3.253 123.258 119.914 0.151 0.000 2.547 121 V HA 0.476 4.596 4.120 0.001 0.000 0.299 121 V C 0.103 176.131 176.094 -0.111 0.000 1.040 121 V CA -1.262 60.862 62.300 -0.294 0.000 0.913 121 V CB 1.416 32.528 31.823 -1.184 0.000 0.992 121 V HN 0.973 nan 8.190 nan 0.000 0.449 122 M N 5.994 125.549 119.600 -0.075 0.000 2.233 122 M HA 0.356 4.837 4.480 0.001 0.000 0.350 122 M C -0.487 175.828 176.300 0.024 0.000 1.176 122 M CA -0.027 55.290 55.300 0.028 0.000 1.150 122 M CB 1.053 33.697 32.600 0.074 0.000 1.530 122 M HN 0.478 nan 8.290 nan 0.000 0.459 123 L N 4.633 125.905 121.223 0.082 0.000 2.399 123 L HA 0.434 4.774 4.340 0.001 0.000 0.266 123 L C -1.878 175.078 176.870 0.143 0.000 1.114 123 L CA -1.856 53.047 54.840 0.107 0.000 0.804 123 L CB 0.733 42.871 42.059 0.132 0.000 1.146 123 L HN 0.405 nan 8.230 nan 0.000 0.451 124 P HA 0.277 nan 4.420 nan 0.000 0.276 124 P C -2.694 174.688 177.300 0.136 0.000 1.244 124 P CA -1.629 61.596 63.100 0.207 0.000 0.801 124 P CB 0.202 32.140 31.700 0.396 0.000 1.006 125 P HA 0.106 nan 4.420 nan 0.000 0.277 125 P C 0.566 177.889 177.300 0.038 0.000 1.240 125 P CA -0.242 62.891 63.100 0.055 0.000 0.798 125 P CB 0.637 32.347 31.700 0.018 0.000 0.979 126 A N 2.456 125.300 122.820 0.040 0.000 2.032 126 A HA -0.194 4.127 4.320 0.001 0.000 0.221 126 A C 2.112 179.692 177.584 -0.007 0.000 1.165 126 A CA 2.314 54.365 52.037 0.023 0.000 0.645 126 A CB -1.571 17.437 19.000 0.014 0.000 0.807 126 A HN 0.680 nan 8.150 nan 0.000 0.453 127 S N -0.631 115.052 115.700 -0.028 0.000 2.489 127 S HA 0.020 4.491 4.470 0.001 0.000 0.228 127 S C 0.711 175.249 174.600 -0.103 0.000 0.995 127 S CA 0.555 58.724 58.200 -0.051 0.000 0.934 127 S CB -0.210 62.962 63.200 -0.047 0.000 0.771 127 S HN 0.479 nan 8.310 nan 0.000 0.522 128 E N 3.087 123.187 120.200 -0.165 0.000 2.328 128 E HA 0.159 4.509 4.350 0.001 0.000 0.265 128 E C 0.996 177.368 176.600 -0.379 0.000 1.057 128 E CA 0.402 56.573 56.400 -0.382 0.000 0.916 128 E CB 0.847 30.166 29.700 -0.635 0.000 0.993 128 E HN 0.405 nan 8.360 nan 0.000 0.446 129 T N 1.914 116.293 114.554 -0.291 0.000 3.044 129 T HA 0.084 4.435 4.350 0.001 0.000 0.250 129 T C 0.255 174.980 174.700 0.041 0.000 1.081 129 T CA -0.225 61.827 62.100 -0.080 0.000 1.040 129 T CB -0.472 68.385 68.868 -0.018 0.000 0.962 129 T HN 0.455 nan 8.240 nan 0.000 0.506 130 F N 1.834 121.797 119.950 0.022 0.000 2.797 130 F HA -0.103 4.424 4.527 0.001 0.000 0.273 130 F C -1.937 173.869 175.800 0.011 0.000 1.020 130 F CA -0.506 57.504 58.000 0.016 0.000 0.961 130 F CB -1.983 37.023 39.000 0.011 0.000 1.020 130 F HN 0.256 nan 8.300 nan 0.000 0.840 131 P HA 0.184 nan 4.420 nan 0.000 0.274 131 P C -2.354 174.989 177.300 0.072 0.000 1.246 131 P CA -1.243 61.902 63.100 0.075 0.000 0.795 131 P CB 0.441 32.161 31.700 0.033 0.000 1.006 132 P HA 0.025 nan 4.420 nan 0.000 0.264 132 P C 1.071 178.389 177.300 0.030 0.000 1.179 132 P CA 1.604 64.727 63.100 0.038 0.000 0.763 132 P CB -0.277 31.443 31.700 0.033 0.000 0.806 133 G N 1.275 110.087 108.800 0.020 0.000 2.258 133 G HA2 -0.279 3.682 3.960 0.001 0.000 0.233 133 G HA3 -0.279 3.682 3.960 0.001 0.000 0.233 133 G C 0.191 175.104 174.900 0.022 0.000 1.006 133 G CA 0.078 45.187 45.100 0.015 0.000 0.620 133 G HN 0.592 nan 8.290 nan 0.000 0.511 134 M N 3.193 122.819 119.600 0.045 0.000 2.246 134 M HA 0.530 5.011 4.480 0.001 0.000 0.350 134 M C -2.234 174.096 176.300 0.049 0.000 1.406 134 M CA -2.003 53.343 55.300 0.078 0.000 1.089 134 M CB 0.386 33.077 32.600 0.151 0.000 1.782 134 M HN 0.008 nan 8.290 nan 0.000 0.457 135 P HA 0.246 nan 4.420 nan 0.000 0.276 135 P C -1.297 176.072 177.300 0.115 0.000 1.264 135 P CA -0.285 62.825 63.100 0.018 0.000 0.769 135 P CB 0.281 32.076 31.700 0.158 0.000 0.840 136 c N 3.963 122.492 118.600 -0.120 0.000 2.797 136 c HA 0.554 5.125 4.570 0.001 0.000 0.306 136 c C -0.729 173.288 174.090 -0.121 0.000 1.207 136 c CA -0.694 55.689 56.329 0.089 0.000 1.507 136 c CB 1.833 44.319 42.510 -0.040 0.000 2.028 136 c HN 0.569 nan 8.230 nan 0.000 0.475 137 W N 1.129 122.447 121.300 0.029 0.000 2.736 137 W HA 0.672 5.332 4.660 0.000 0.000 0.335 137 W C -0.722 175.621 176.519 -0.292 0.000 1.059 137 W CA -0.546 56.715 57.345 -0.140 0.000 1.226 137 W CB 1.901 31.209 29.460 -0.253 0.000 1.416 137 W HN 0.448 nan 8.180 nan 0.000 0.505 138 V N 3.122 123.000 119.914 -0.062 0.000 2.628 138 V HA 0.712 4.832 4.120 0.001 0.000 0.306 138 V C -0.258 175.708 176.094 -0.214 0.000 1.045 138 V CA -0.135 62.108 62.300 -0.096 0.000 0.905 138 V CB 1.979 33.841 31.823 0.065 0.000 0.997 138 V HN 0.598 nan 8.190 nan 0.000 0.436 139 T N 2.538 116.910 114.554 -0.304 0.000 2.906 139 T HA 0.986 5.337 4.350 0.001 0.000 0.295 139 T C -0.189 174.310 174.700 -0.334 0.000 1.061 139 T CA -0.167 61.675 62.100 -0.430 0.000 1.000 139 T CB 1.716 70.118 68.868 -0.777 0.000 1.103 139 T HN 1.727 nan 8.240 nan 0.000 0.486 140 G N -0.236 108.305 108.800 -0.432 0.000 2.315 140 G HA2 0.367 4.327 3.960 0.001 0.000 0.294 140 G HA3 0.367 4.327 3.960 0.001 0.000 0.294 140 G C -1.411 173.226 174.900 -0.439 0.000 1.300 140 G CA -0.834 44.038 45.100 -0.381 0.000 0.843 140 G HN 0.675 nan 8.290 nan 0.000 0.527 141 W N 1.249 122.464 121.300 -0.142 0.000 2.926 141 W HA 0.417 5.078 4.660 0.001 0.000 0.419 141 W C 1.017 177.475 176.519 -0.101 0.000 0.993 141 W CA -0.183 57.035 57.345 -0.212 0.000 2.025 141 W CB 0.910 30.040 29.460 -0.550 0.000 1.152 141 W HN 0.815 nan 8.180 nan 0.000 0.659 142 G N 0.851 109.743 108.800 0.154 0.000 2.653 142 G HA2 0.067 4.027 3.960 0.001 0.000 0.265 142 G HA3 0.067 4.027 3.960 0.001 0.000 0.265 142 G C -0.198 174.766 174.900 0.108 0.000 1.237 142 G CA -0.339 44.848 45.100 0.144 0.000 0.946 142 G HN -0.155 nan 8.290 nan 0.000 0.522 143 D N -0.798 119.655 120.400 0.088 0.000 2.478 143 D HA 0.048 4.689 4.640 0.001 0.000 0.234 143 D C 1.657 177.988 176.300 0.052 0.000 1.154 143 D CA 0.151 54.195 54.000 0.074 0.000 0.874 143 D CB 1.466 42.294 40.800 0.048 0.000 1.198 143 D HN 0.216 nan 8.370 nan 0.000 0.455 144 V N -1.548 118.400 119.914 0.057 0.000 3.623 144 V HA 0.155 4.275 4.120 0.001 0.000 0.271 144 V C 0.417 176.528 176.094 0.027 0.000 1.248 144 V CA 0.443 62.768 62.300 0.041 0.000 1.156 144 V CB -0.150 31.702 31.823 0.048 0.000 0.870 144 V HN 0.422 nan 8.190 nan 0.000 0.453 145 D N -0.945 119.470 120.400 0.025 0.000 2.755 145 D HA 0.173 4.814 4.640 0.001 0.000 0.277 145 D C -1.192 175.113 176.300 0.009 0.000 1.261 145 D CA -0.657 53.351 54.000 0.014 0.000 0.759 145 D CB 0.912 41.723 40.800 0.018 0.000 1.279 145 D HN 0.057 nan 8.370 nan 0.000 0.420 146 N N 2.608 121.308 118.700 0.000 0.000 2.359 146 N HA 0.046 4.786 4.740 0.001 0.000 0.261 146 N C -0.211 175.304 175.510 0.008 0.000 1.267 146 N CA 0.877 53.924 53.050 -0.006 0.000 0.864 146 N CB 0.104 38.589 38.487 -0.004 0.000 1.063 146 N HN 0.391 nan 8.380 nan 0.000 0.474 150 P HA 0.034 nan 4.420 nan 0.000 0.269 150 P C 0.405 177.806 177.300 0.169 0.000 1.215 150 P CA -0.606 62.577 63.100 0.138 0.000 0.780 150 P CB 0.824 32.620 31.700 0.160 0.000 0.898 151 L N 4.948 126.299 121.223 0.214 0.000 2.264 151 L HA 0.070 4.411 4.340 0.001 0.000 0.187 151 L C -0.968 176.092 176.870 0.317 0.000 1.080 151 L CA -0.102 54.888 54.840 0.250 0.000 0.886 151 L CB -1.822 40.426 42.059 0.315 0.000 1.271 151 L HN 0.373 nan 8.230 nan 0.000 0.552 152 P HA -0.219 nan 4.420 nan 0.000 0.286 152 P C -0.510 176.748 177.300 -0.071 0.000 1.402 152 P CA 0.411 63.288 63.100 -0.372 0.000 0.755 152 P CB -1.203 30.304 31.700 -0.321 0.000 1.377 153 F N -2.918 117.159 119.950 0.212 0.000 2.797 153 F HA -0.148 4.380 4.527 0.001 0.000 0.273 153 F C -1.613 174.382 175.800 0.326 0.000 1.020 153 F CA -0.790 57.345 58.000 0.224 0.000 0.961 153 F CB -2.740 36.315 39.000 0.092 0.000 1.020 153 F HN 0.223 nan 8.300 nan 0.000 0.840 154 P HA 0.285 nan 4.420 nan 0.000 0.274 154 P C 0.001 177.349 177.300 0.081 0.000 1.231 154 P CA -0.504 62.675 63.100 0.132 0.000 0.790 154 P CB 1.714 33.430 31.700 0.028 0.000 0.951 155 L N 3.055 124.195 121.223 -0.138 0.000 2.455 155 L HA 0.159 4.499 4.340 0.001 0.000 0.272 155 L C 0.241 176.860 176.870 -0.418 0.000 1.174 155 L CA 0.811 55.175 54.840 -0.794 0.000 0.869 155 L CB -0.319 41.266 42.059 -0.789 0.000 1.130 155 L HN 0.286 nan 8.230 nan 0.000 0.474 156 K N 4.455 124.608 120.400 -0.411 0.000 2.238 156 K HA 0.553 4.873 4.320 0.001 0.000 0.239 156 K C -1.130 175.350 176.600 -0.201 0.000 0.987 156 K CA -0.836 55.333 56.287 -0.196 0.000 0.857 156 K CB 1.848 34.282 32.500 -0.109 0.000 1.154 156 K HN 0.759 nan 8.250 nan 0.000 0.439 157 Q N -0.706 119.056 119.800 -0.064 0.000 2.416 157 Q HA 0.728 5.068 4.340 0.001 0.000 0.281 157 Q C -1.617 174.447 176.000 0.106 0.000 1.067 157 Q CA -1.065 54.722 55.803 -0.027 0.000 0.809 157 Q CB 2.386 31.194 28.738 0.117 0.000 1.418 157 Q HN 0.295 nan 8.270 nan 0.000 0.411 158 V N 0.784 120.778 119.914 0.134 0.000 2.891 158 V HA 0.410 4.530 4.120 0.001 0.000 0.304 158 V C -1.552 174.497 176.094 -0.075 0.000 1.171 158 V CA -0.713 61.640 62.300 0.088 0.000 0.943 158 V CB 2.300 34.132 31.823 0.014 0.000 1.037 158 V HN 0.835 nan 8.190 nan 0.000 0.427 159 K N 4.583 124.800 120.400 -0.305 0.000 2.297 159 K HA 0.649 4.969 4.320 0.001 0.000 0.286 159 K C -0.756 175.616 176.600 -0.379 0.000 1.053 159 K CA -0.332 55.487 56.287 -0.781 0.000 0.940 159 K CB 1.268 33.233 32.500 -0.891 0.000 1.019 159 K HN 0.737 nan 8.250 nan 0.000 0.475 160 V N 2.481 122.193 119.914 -0.336 0.000 2.540 160 V HA 0.568 4.689 4.120 0.001 0.000 0.302 160 V C -2.467 173.532 176.094 -0.159 0.000 1.035 160 V CA -2.504 59.691 62.300 -0.175 0.000 0.873 160 V CB 1.228 32.997 31.823 -0.090 0.000 0.992 160 V HN 0.751 nan 8.190 nan 0.000 0.428 161 P HA 0.335 nan 4.420 nan 0.000 0.276 161 P C -0.365 176.914 177.300 -0.036 0.000 1.235 161 P CA -0.146 62.915 63.100 -0.066 0.000 0.772 161 P CB 1.194 32.871 31.700 -0.037 0.000 0.871 162 I N 4.158 124.710 120.570 -0.031 0.000 2.575 162 I HA 0.246 4.417 4.170 0.001 0.000 0.285 162 I C 0.856 176.988 176.117 0.025 0.000 1.085 162 I CA -0.130 61.166 61.300 -0.006 0.000 1.403 162 I CB 0.624 38.632 38.000 0.014 0.000 1.409 162 I HN 0.427 nan 8.210 nan 0.000 0.557 163 M N 5.570 125.197 119.600 0.046 0.000 2.253 163 M HA 0.247 4.727 4.480 0.001 0.000 0.314 163 M C -0.005 176.336 176.300 0.068 0.000 1.019 163 M CA -0.617 54.718 55.300 0.059 0.000 0.932 163 M CB 1.596 34.241 32.600 0.074 0.000 1.606 163 M HN 0.508 nan 8.290 nan 0.000 0.430 164 E N 3.043 123.285 120.200 0.071 0.000 2.442 164 E HA -0.072 4.278 4.350 0.001 0.000 0.262 164 E C 0.038 176.694 176.600 0.094 0.000 1.004 164 E CA 0.490 56.942 56.400 0.088 0.000 0.928 164 E CB 0.700 30.454 29.700 0.089 0.000 0.937 164 E HN 0.859 nan 8.360 nan 0.000 0.446 165 N N 2.805 121.560 118.700 0.092 0.000 2.049 165 N HA -0.222 4.518 4.740 0.001 0.000 0.198 165 N C 1.386 176.872 175.510 -0.040 0.000 1.030 165 N CA 2.003 55.060 53.050 0.012 0.000 0.870 165 N CB -0.472 37.992 38.487 -0.038 0.000 1.045 165 N HN 0.529 nan 8.380 nan 0.000 0.434 166 H N -0.312 118.767 119.070 0.015 0.000 2.389 166 H HA 0.066 4.623 4.556 0.001 0.000 0.299 166 H C 1.776 177.118 175.328 0.023 0.000 1.081 166 H CA 0.820 56.876 56.048 0.014 0.000 1.345 166 H CB -0.080 29.689 29.762 0.012 0.000 1.393 166 H HN 0.163 nan 8.280 nan 0.000 0.520 167 I N -0.226 120.433 120.570 0.148 0.000 2.226 167 I HA -0.296 3.874 4.170 0.001 0.000 0.245 167 I C 2.699 178.868 176.117 0.087 0.000 1.100 167 I CA 0.898 62.256 61.300 0.097 0.000 1.374 167 I CB -1.199 36.849 38.000 0.079 0.000 1.057 167 I HN 0.421 nan 8.210 nan 0.000 0.413 168 c N 1.144 119.796 118.600 0.086 0.000 2.446 168 c HA -0.211 4.359 4.570 0.001 0.000 0.277 168 c C 2.676 176.844 174.090 0.131 0.000 1.275 168 c CA 1.505 57.903 56.329 0.115 0.000 1.727 168 c CB -1.016 41.545 42.510 0.085 0.000 2.010 168 c HN 0.560 nan 8.230 nan 0.000 0.486 169 D N 0.264 120.682 120.400 0.030 0.000 2.144 169 D HA -0.071 4.569 4.640 0.001 0.000 0.199 169 D C 2.188 178.526 176.300 0.063 0.000 0.984 169 D CA 1.728 55.728 54.000 0.001 0.000 0.834 169 D CB -0.122 40.623 40.800 -0.091 0.000 0.955 169 D HN 0.551 nan 8.370 nan 0.000 0.465 170 A N 0.321 123.179 122.820 0.064 0.000 1.930 170 A HA -0.138 4.182 4.320 0.001 0.000 0.217 170 A C 2.131 179.749 177.584 0.057 0.000 1.175 170 A CA 1.064 53.135 52.037 0.057 0.000 0.627 170 A CB -0.368 18.665 19.000 0.054 0.000 0.815 170 A HN 0.040 nan 8.150 nan 0.000 0.443 171 K N -0.899 119.545 120.400 0.073 0.000 2.032 171 K HA -0.164 4.157 4.320 0.001 0.000 0.209 171 K C 1.751 178.339 176.600 -0.020 0.000 1.048 171 K CA 1.565 57.869 56.287 0.029 0.000 0.927 171 K CB -0.638 31.887 32.500 0.042 0.000 0.712 171 K HN 0.609 nan 8.250 nan 0.000 0.441 172 Y N 1.088 121.355 120.300 -0.055 0.000 2.181 172 Y HA -0.161 4.389 4.550 0.001 0.000 0.253 172 Y C 0.976 176.833 175.900 -0.071 0.000 1.066 172 Y CA 0.813 58.862 58.100 -0.084 0.000 1.060 172 Y CB -0.532 37.852 38.460 -0.127 0.000 1.002 172 Y HN -0.255 nan 8.280 nan 0.000 0.475 173 V N 1.975 121.881 119.914 -0.014 0.000 3.745 173 V HA -0.283 3.838 4.120 0.001 0.000 0.517 173 V C -0.377 175.696 176.094 -0.035 0.000 0.682 173 V CA -0.175 62.111 62.300 -0.023 0.000 2.056 173 V CB -0.544 31.265 31.823 -0.023 0.000 2.462 173 V HN 0.327 nan 8.190 nan 0.000 0.513 174 R N 5.512 125.984 120.500 -0.048 0.000 2.267 174 R HA 0.439 4.779 4.340 0.001 0.000 0.319 174 R C 0.925 177.166 176.300 -0.098 0.000 1.067 174 R CA -0.222 55.834 56.100 -0.074 0.000 0.936 174 R CB 0.679 30.931 30.300 -0.080 0.000 1.006 174 R HN 0.741 nan 8.270 nan 0.000 0.452 175 I N 2.077 122.575 120.570 -0.121 0.000 2.729 175 I HA 0.027 4.197 4.170 0.001 0.000 0.256 175 I C 0.702 176.665 176.117 -0.256 0.000 1.115 175 I CA 0.489 61.684 61.300 -0.176 0.000 1.446 175 I CB 0.212 38.116 38.000 -0.159 0.000 1.176 175 I HN 0.304 nan 8.210 nan 0.000 0.446 176 I N 3.248 123.662 120.570 -0.260 0.000 2.312 176 I HA 0.196 4.366 4.170 0.001 0.000 0.291 176 I C 0.299 176.290 176.117 -0.210 0.000 1.031 176 I CA -0.103 61.034 61.300 -0.272 0.000 1.293 176 I CB 0.318 38.166 38.000 -0.254 0.000 1.403 176 I HN 0.130 nan 8.210 nan 0.000 0.484 177 R N 4.282 124.669 120.500 -0.189 0.000 2.541 177 R HA 0.217 4.557 4.340 0.001 0.000 0.263 177 R C 0.581 176.782 176.300 -0.166 0.000 1.112 177 R CA -0.708 55.291 56.100 -0.168 0.000 1.170 177 R CB 0.562 30.762 30.300 -0.167 0.000 1.167 177 R HN 0.403 nan 8.270 nan 0.000 0.582 178 D N 0.824 121.136 120.400 -0.147 0.000 2.263 178 D HA -0.127 4.514 4.640 0.001 0.000 0.208 178 D C 0.705 176.892 176.300 -0.188 0.000 0.971 178 D CA 1.248 55.194 54.000 -0.091 0.000 0.867 178 D CB -0.018 40.803 40.800 0.034 0.000 0.929 178 D HN 0.513 nan 8.370 nan 0.000 0.492 179 D N -0.721 119.387 120.400 -0.487 0.000 2.336 179 D HA 0.000 4.640 4.640 0.001 0.000 0.228 179 D C 0.483 176.655 176.300 -0.214 0.000 1.120 179 D CA -0.040 53.547 54.000 -0.688 0.000 0.839 179 D CB -0.173 39.880 40.800 -1.245 0.000 0.932 179 D HN 0.141 nan 8.370 nan 0.000 0.509 180 M N 0.224 119.746 119.600 -0.129 0.000 2.716 180 M HA 0.543 5.024 4.480 0.001 0.000 0.307 180 M C -1.034 175.272 176.300 0.010 0.000 1.223 180 M CA -1.112 54.162 55.300 -0.044 0.000 0.871 180 M CB 3.260 35.806 32.600 -0.090 0.000 1.739 180 M HN -0.056 nan 8.290 nan 0.000 0.475 181 L N 0.297 121.562 121.223 0.070 0.000 2.472 181 L HA 0.654 4.995 4.340 0.001 0.000 0.260 181 L C -1.881 175.078 176.870 0.148 0.000 0.963 181 L CA -0.455 54.437 54.840 0.087 0.000 0.829 181 L CB 1.933 44.037 42.059 0.074 0.000 1.348 181 L HN 0.823 nan 8.230 nan 0.000 0.408 182 c N 3.777 122.444 118.600 0.112 0.000 2.382 182 c HA 0.996 5.566 4.570 0.001 0.000 0.327 182 c C 0.204 174.368 174.090 0.123 0.000 1.250 182 c CA -0.346 56.083 56.329 0.167 0.000 1.707 182 c CB 0.627 43.212 42.510 0.125 0.000 2.272 182 c HN 0.905 nan 8.230 nan 0.000 0.506 183 A N 2.206 125.145 122.820 0.198 0.000 2.589 183 A HA 0.972 5.292 4.320 0.001 0.000 0.296 183 A C -0.406 177.289 177.584 0.185 0.000 1.062 183 A CA 0.382 52.469 52.037 0.084 0.000 0.686 183 A CB 1.158 20.054 19.000 -0.175 0.000 1.282 183 A HN 2.475 nan 8.150 nan 0.000 0.404 184 G N 1.038 109.893 108.800 0.092 0.000 2.459 184 G HA2 0.479 4.440 3.960 0.001 0.000 0.685 184 G HA3 0.479 4.440 3.960 0.001 0.000 0.685 184 G C -1.076 173.869 174.900 0.074 0.000 1.303 184 G CA 0.056 45.212 45.100 0.093 0.000 0.907 184 G HN 2.357 nan 8.290 nan 0.000 0.632 185 N N -2.652 116.080 118.700 0.053 0.000 3.418 185 N HA 0.670 5.410 4.740 0.001 0.000 0.316 185 N C 1.235 176.768 175.510 0.038 0.000 1.601 185 N CA 0.414 53.489 53.050 0.042 0.000 0.805 185 N CB 0.409 38.909 38.487 0.021 0.000 1.873 185 N HN 1.265 nan 8.380 nan 0.000 0.615 186 S N -1.819 113.897 115.700 0.026 0.000 2.603 186 S HA -0.024 4.446 4.470 0.001 0.000 0.229 186 S C 0.735 175.346 174.600 0.018 0.000 0.972 186 S CA 0.646 58.859 58.200 0.022 0.000 0.935 186 S CB -0.530 62.679 63.200 0.015 0.000 0.769 186 S HN 0.596 nan 8.310 nan 0.000 0.536 187 Q N 0.113 119.922 119.800 0.016 0.000 2.431 187 Q HA 0.317 4.657 4.340 0.001 0.000 0.244 187 Q C 0.157 176.164 176.000 0.011 0.000 0.880 187 Q CA 0.208 56.018 55.803 0.012 0.000 0.954 187 Q CB 0.586 29.329 28.738 0.008 0.000 1.105 187 Q HN 0.400 nan 8.270 nan 0.000 0.558 188 R N 0.700 121.207 120.500 0.010 0.000 2.575 188 R HA 0.495 4.835 4.340 0.001 0.000 0.293 188 R C -1.498 174.815 176.300 0.022 0.000 0.983 188 R CA -0.425 55.679 56.100 0.006 0.000 0.887 188 R CB 1.762 32.051 30.300 -0.018 0.000 1.184 188 R HN -0.071 nan 8.270 nan 0.000 0.445 189 D N 0.294 120.709 120.400 0.026 0.000 2.804 189 D HA 0.101 4.741 4.640 0.001 0.000 0.309 189 D C -1.063 175.254 176.300 0.028 0.000 1.311 189 D CA -0.277 53.753 54.000 0.050 0.000 0.765 189 D CB 1.354 42.185 40.800 0.051 0.000 1.293 189 D HN 0.400 nan 8.370 nan 0.000 0.434 190 S N -0.475 115.239 115.700 0.022 0.000 2.730 190 S HA 0.824 5.294 4.470 0.001 0.000 0.284 190 S C -0.128 174.432 174.600 -0.067 0.000 1.153 190 S CA -0.438 57.750 58.200 -0.020 0.000 0.995 190 S CB 1.499 64.678 63.200 -0.035 0.000 1.058 190 S HN 0.774 nan 8.310 nan 0.000 0.552 191 c N -0.107 118.453 118.600 -0.068 0.000 3.332 191 c HA 0.606 5.177 4.570 0.001 0.000 0.329 191 c C -0.750 173.301 174.090 -0.066 0.000 1.434 191 c CA -0.857 55.417 56.329 -0.091 0.000 1.314 191 c CB 1.102 43.583 42.510 -0.048 0.000 1.664 191 c HN 1.229 nan 8.230 nan 0.000 0.457 192 K N 1.021 121.376 120.400 -0.074 0.000 2.476 192 K HA 0.299 4.619 4.320 0.001 0.000 0.273 192 K C 1.063 177.696 176.600 0.055 0.000 1.056 192 K CA 2.058 58.330 56.287 -0.025 0.000 1.150 192 K CB -0.399 32.090 32.500 -0.017 0.000 0.838 192 K HN 1.677 nan 8.250 nan 0.000 0.486 193 G N 3.575 112.425 108.800 0.083 0.000 2.213 193 G HA2 -0.205 3.755 3.960 0.001 0.000 0.226 193 G HA3 -0.205 3.755 3.960 0.001 0.000 0.226 193 G C 0.489 175.513 174.900 0.207 0.000 0.992 193 G CA 0.231 45.435 45.100 0.173 0.000 0.632 193 G HN 0.738 nan 8.290 nan 0.000 0.511 194 D N 0.969 121.428 120.400 0.099 0.000 2.305 194 D HA 0.185 4.825 4.640 0.001 0.000 0.206 194 D C 1.495 177.808 176.300 0.022 0.000 0.974 194 D CA 0.786 54.824 54.000 0.064 0.000 0.871 194 D CB -0.003 40.798 40.800 0.002 0.000 0.947 194 D HN 0.353 nan 8.370 nan 0.000 0.516 195 S N -0.508 115.200 115.700 0.013 0.000 2.599 195 S HA 0.221 4.691 4.470 0.001 0.000 0.303 195 S C 1.578 176.136 174.600 -0.069 0.000 1.267 195 S CA 0.975 59.186 58.200 0.018 0.000 1.055 195 S CB 0.660 63.955 63.200 0.158 0.000 0.790 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.152 110.903 108.800 -0.082 0.000 2.267 196 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 196 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 196 G C 0.458 175.339 174.900 -0.032 0.000 0.998 196 G CA 0.145 45.179 45.100 -0.109 0.000 0.620 196 G HN 1.149 nan 8.290 nan 0.000 0.529 197 G N 0.807 109.606 108.800 -0.001 0.000 2.616 197 G HA2 0.619 4.580 3.960 0.001 0.000 0.268 197 G HA3 0.619 4.580 3.960 0.001 0.000 0.268 197 G C -2.063 172.869 174.900 0.053 0.000 1.213 197 G CA -0.277 44.842 45.100 0.032 0.000 0.926 197 G HN 0.381 nan 8.290 nan 0.000 0.523 198 P HA 0.293 nan 4.420 nan 0.000 0.286 198 P C -1.083 176.223 177.300 0.009 0.000 1.261 198 P CA -0.559 62.562 63.100 0.034 0.000 0.821 198 P CB 1.997 33.719 31.700 0.037 0.000 1.013 199 L N 5.228 126.438 121.223 -0.022 0.000 2.294 199 L HA 0.402 4.742 4.340 0.001 0.000 0.283 199 L C -0.651 176.125 176.870 -0.158 0.000 1.015 199 L CA -0.746 54.005 54.840 -0.148 0.000 0.831 199 L CB 0.966 42.758 42.059 -0.444 0.000 1.217 199 L HN 0.206 nan 8.230 nan 0.000 0.420 200 V N 2.026 121.904 119.914 -0.059 0.000 2.513 200 V HA 0.752 4.872 4.120 0.001 0.000 0.299 200 V C -0.282 176.045 176.094 0.387 0.000 1.035 200 V CA -0.627 61.724 62.300 0.085 0.000 0.889 200 V CB 1.119 33.014 31.823 0.120 0.000 0.988 200 V HN 0.837 nan 8.190 nan 0.000 0.440 201 c N 3.518 122.359 118.600 0.402 0.000 2.561 201 c HA 0.702 5.272 4.570 0.001 0.000 0.319 201 c C 0.033 174.389 174.090 0.443 0.000 1.198 201 c CA -0.714 55.908 56.329 0.488 0.000 1.665 201 c CB 1.393 44.072 42.510 0.281 0.000 2.258 201 c HN 1.029 nan 8.230 nan 0.000 0.493 202 K N 1.808 122.294 120.400 0.144 0.000 2.250 202 K HA 0.483 4.803 4.320 0.001 0.000 0.285 202 K C -1.003 175.563 176.600 -0.057 0.000 1.097 202 K CA 0.057 56.141 56.287 -0.339 0.000 0.913 202 K CB 0.001 32.137 32.500 -0.607 0.000 1.179 202 K HN 0.531 nan 8.250 nan 0.000 0.462 203 V N 6.009 125.920 119.914 -0.004 0.000 2.311 203 V HA 0.217 4.337 4.120 0.001 0.000 0.275 203 V C -0.022 176.057 176.094 -0.026 0.000 1.022 203 V CA -0.957 61.359 62.300 0.027 0.000 0.830 203 V CB 0.694 32.563 31.823 0.077 0.000 1.012 203 V HN 0.998 nan 8.190 nan 0.000 0.452 204 N N 4.524 123.203 118.700 -0.035 0.000 2.688 204 N HA -0.232 4.508 4.740 0.001 0.000 0.258 204 N C 1.263 176.739 175.510 -0.056 0.000 1.016 204 N CA 1.045 54.072 53.050 -0.038 0.000 0.747 204 N CB -0.584 37.887 38.487 -0.026 0.000 0.895 204 N HN 1.392 nan 8.380 nan 0.000 0.543 205 G N -1.379 107.362 108.800 -0.098 0.000 2.212 205 G HA2 -0.324 3.637 3.960 0.001 0.000 0.266 205 G HA3 -0.324 3.637 3.960 0.001 0.000 0.266 205 G C 0.198 175.010 174.900 -0.147 0.000 0.978 205 G CA 1.009 46.036 45.100 -0.122 0.000 0.632 205 G HN 0.528 nan 8.290 nan 0.000 0.537 206 T N -0.153 114.328 114.554 -0.122 0.000 2.856 206 T HA 0.498 4.848 4.350 0.001 0.000 0.283 206 T C -0.498 174.175 174.700 -0.045 0.000 1.008 206 T CA -0.442 61.625 62.100 -0.056 0.000 0.997 206 T CB 1.291 70.179 68.868 0.033 0.000 0.992 206 T HN 0.298 nan 8.240 nan 0.000 0.454 207 W N 3.244 124.628 121.300 0.139 0.000 2.345 207 W HA 0.555 5.215 4.660 0.001 0.000 0.308 207 W C -0.350 176.187 176.519 0.029 0.000 1.273 207 W CA -0.706 56.724 57.345 0.141 0.000 1.243 207 W CB 0.441 30.041 29.460 0.234 0.000 1.260 207 W HN 0.247 nan 8.180 nan 0.000 0.509 208 L N 2.976 124.399 121.223 0.333 0.000 2.365 208 L HA 0.326 4.667 4.340 0.001 0.000 0.273 208 L C -0.015 176.900 176.870 0.075 0.000 1.000 208 L CA -1.224 53.738 54.840 0.203 0.000 0.819 208 L CB 1.995 44.265 42.059 0.353 0.000 1.284 208 L HN 0.323 nan 8.230 nan 0.000 0.418 209 Q N 1.553 121.324 119.800 -0.049 0.000 2.344 209 Q HA 0.290 4.631 4.340 0.001 0.000 0.253 209 Q C 0.475 176.376 176.000 -0.165 0.000 1.050 209 Q CA -0.042 55.677 55.803 -0.140 0.000 0.912 209 Q CB 1.548 30.189 28.738 -0.161 0.000 1.258 209 Q HN 0.846 nan 8.270 nan 0.000 0.443 210 A N 3.505 126.055 122.820 -0.450 0.000 1.935 210 A HA 0.289 4.609 4.320 0.001 0.000 0.214 210 A C 0.804 178.202 177.584 -0.311 0.000 1.178 210 A CA 1.113 52.666 52.037 -0.807 0.000 0.640 210 A CB 0.194 18.177 19.000 -1.696 0.000 0.825 210 A HN 0.740 nan 8.150 nan 0.000 0.447 211 G N -2.348 106.328 108.800 -0.207 0.000 2.708 211 G HA2 0.507 4.467 3.960 0.001 0.000 0.289 211 G HA3 0.507 4.467 3.960 0.001 0.000 0.289 211 G C -1.704 173.267 174.900 0.119 0.000 1.416 211 G CA -0.287 44.813 45.100 -0.000 0.000 0.829 211 G HN 0.308 nan 8.290 nan 0.000 0.480 212 V N 0.463 120.499 119.914 0.203 0.000 2.487 212 V HA 0.349 4.469 4.120 0.001 0.000 0.298 212 V C 0.233 176.409 176.094 0.137 0.000 1.028 212 V CA -0.728 61.659 62.300 0.145 0.000 0.860 212 V CB 1.691 33.549 31.823 0.058 0.000 0.991 212 V HN 0.614 nan 8.190 nan 0.000 0.427 213 V N 4.224 124.167 119.914 0.049 0.000 2.452 213 V HA 0.026 4.147 4.120 0.001 0.000 0.286 213 V C 1.228 177.269 176.094 -0.088 0.000 0.995 213 V CA 1.253 63.420 62.300 -0.221 0.000 1.116 213 V CB 0.636 32.367 31.823 -0.153 0.000 0.954 213 V HN 1.085 nan 8.190 nan 0.000 0.473 214 S N 5.526 121.153 115.700 -0.122 0.000 2.559 214 S HA 0.084 4.554 4.470 0.001 0.000 0.212 214 S C 0.437 175.046 174.600 0.015 0.000 0.994 214 S CA -0.328 57.902 58.200 0.050 0.000 0.903 214 S CB 0.205 63.425 63.200 0.034 0.000 0.861 214 S HN 0.828 nan 8.310 nan 0.000 0.601 215 W N 2.867 124.046 121.300 -0.202 0.000 2.308 215 W HA 0.519 5.179 4.660 0.000 0.000 0.311 215 W C 0.473 176.896 176.519 -0.160 0.000 1.088 215 W CA -0.337 56.901 57.345 -0.179 0.000 1.309 215 W CB 0.578 29.961 29.460 -0.128 0.000 1.229 215 W HN 0.418 nan 8.180 nan 0.000 0.427 216 G N 3.982 112.431 108.800 -0.586 0.000 2.564 216 G HA2 -0.115 3.846 3.960 0.001 0.000 0.212 216 G HA3 -0.115 3.846 3.960 0.001 0.000 0.212 216 G C 0.510 174.954 174.900 -0.760 0.000 1.199 216 G CA -0.036 44.733 45.100 -0.552 0.000 0.832 216 G HN 0.472 nan 8.290 nan 0.000 0.565 220 c N 0.050 118.594 118.600 -0.093 0.000 4.389 220 c HA -0.058 4.512 4.570 0.001 0.000 0.293 220 c C 0.376 174.469 174.090 0.005 0.000 1.709 220 c CA 1.805 58.106 56.329 -0.048 0.000 2.050 220 c CB -2.077 40.396 42.510 -0.063 0.000 1.899 220 c HN 1.031 nan 8.230 nan 0.000 0.706 221 Q N -1.713 118.122 119.800 0.059 0.000 2.795 221 Q HA 0.359 4.699 4.340 0.001 0.000 0.225 221 Q C -2.959 173.054 176.000 0.022 0.000 0.967 221 Q CA -0.620 55.209 55.803 0.044 0.000 1.105 221 Q CB 1.018 29.797 28.738 0.069 0.000 1.759 221 Q HN 0.077 nan 8.270 nan 0.000 0.514 222 P HA 0.036 nan 4.420 nan 0.000 0.263 222 P C -0.674 176.601 177.300 -0.042 0.000 1.175 222 P CA 0.939 64.032 63.100 -0.011 0.000 0.761 222 P CB 0.219 31.912 31.700 -0.012 0.000 0.794 223 N N 0.333 119.007 118.700 -0.043 0.000 2.713 223 N HA -0.221 4.520 4.740 0.001 0.000 0.251 223 N C -0.444 174.947 175.510 -0.197 0.000 1.117 223 N CA 0.305 53.303 53.050 -0.086 0.000 0.770 223 N CB -0.697 37.734 38.487 -0.093 0.000 1.137 223 N HN 0.405 nan 8.380 nan 0.000 0.566 224 R N -0.767 119.639 120.500 -0.157 0.000 2.687 224 R HA 0.276 4.617 4.340 0.001 0.000 0.264 224 R C -2.854 173.507 176.300 0.102 0.000 1.715 224 R CA -1.301 54.623 56.100 -0.294 0.000 1.633 224 R CB 0.916 31.034 30.300 -0.304 0.000 1.353 224 R HN 0.065 nan 8.270 nan 0.000 0.653 225 P HA -0.002 nan 4.420 nan 0.000 0.268 225 P C 0.663 178.206 177.300 0.405 0.000 1.208 225 P CA 0.143 63.406 63.100 0.272 0.000 0.777 225 P CB 0.693 32.533 31.700 0.234 0.000 0.875 226 G N 2.130 111.152 108.800 0.371 0.000 2.491 226 G HA2 0.318 4.278 3.960 0.001 0.000 0.238 226 G HA3 0.318 4.278 3.960 0.001 0.000 0.238 226 G C -0.521 174.588 174.900 0.347 0.000 1.277 226 G CA -0.222 45.110 45.100 0.387 0.000 0.851 226 G HN 0.348 nan 8.290 nan 0.000 0.573 227 I N 0.963 121.690 120.570 0.263 0.000 2.441 227 I HA 0.411 4.582 4.170 0.001 0.000 0.295 227 I C -0.803 175.278 176.117 -0.059 0.000 0.994 227 I CA -1.230 60.142 61.300 0.119 0.000 1.144 227 I CB 1.276 39.260 38.000 -0.028 0.000 1.314 227 I HN 0.346 nan 8.210 nan 0.000 0.445 228 Y N 2.235 122.563 120.300 0.046 0.000 2.536 228 Y HA 0.403 4.953 4.550 0.001 0.000 0.347 228 Y C 0.698 176.607 175.900 0.015 0.000 1.000 228 Y CA -0.895 57.224 58.100 0.033 0.000 1.051 228 Y CB 1.657 40.121 38.460 0.008 0.000 1.259 228 Y HN 0.402 nan 8.280 nan 0.000 0.468 229 T N 2.897 117.543 114.554 0.153 0.000 2.851 229 T HA 0.176 4.527 4.350 0.001 0.000 0.298 229 T C 0.122 174.916 174.700 0.157 0.000 0.977 229 T CA -0.497 61.671 62.100 0.114 0.000 1.126 229 T CB 0.081 68.986 68.868 0.060 0.000 0.916 229 T HN 0.393 nan 8.240 nan 0.000 0.529 230 R N 3.711 124.300 120.500 0.148 0.000 2.248 230 R HA 0.209 4.549 4.340 0.001 0.000 0.337 230 R C 1.055 177.491 176.300 0.227 0.000 1.085 230 R CA -0.288 55.906 56.100 0.156 0.000 0.934 230 R CB 0.020 30.397 30.300 0.127 0.000 1.034 230 R HN 0.516 nan 8.270 nan 0.000 0.465 231 V N 3.363 123.396 119.914 0.199 0.000 2.332 231 V HA -0.317 3.803 4.120 0.001 0.000 0.248 231 V C 2.397 178.625 176.094 0.223 0.000 1.055 231 V CA 2.493 64.925 62.300 0.220 0.000 1.038 231 V CB -0.722 31.187 31.823 0.144 0.000 0.651 231 V HN 0.975 nan 8.190 nan 0.000 0.450 232 T N -1.964 112.718 114.554 0.213 0.000 2.759 232 T HA -0.347 4.003 4.350 0.001 0.000 0.269 232 T C 1.836 176.593 174.700 0.095 0.000 1.042 232 T CA 2.047 64.241 62.100 0.156 0.000 1.140 232 T CB -0.740 68.219 68.868 0.152 0.000 0.864 232 T HN 0.494 nan 8.240 nan 0.000 0.455 233 Y N 1.403 121.666 120.300 -0.061 0.000 2.256 233 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 233 Y C 1.187 176.819 175.900 -0.446 0.000 1.155 233 Y CA 0.917 58.846 58.100 -0.285 0.000 1.203 233 Y CB -0.270 37.928 38.460 -0.435 0.000 0.980 233 Y HN 0.302 nan 8.280 nan 0.000 0.530 234 Y N -0.964 119.493 120.300 0.262 0.000 2.607 234 Y HA 0.169 4.720 4.550 0.001 0.000 0.266 234 Y C 1.507 177.526 175.900 0.198 0.000 1.178 234 Y CA -0.435 57.821 58.100 0.260 0.000 1.226 234 Y CB -0.279 38.337 38.460 0.259 0.000 1.144 234 Y HN 0.037 nan 8.280 nan 0.000 0.528 235 L N -0.386 120.911 121.223 0.123 0.000 2.012 235 L HA -0.262 4.078 4.340 0.001 0.000 0.210 235 L C 1.691 178.492 176.870 -0.115 0.000 1.073 235 L CA 1.516 56.308 54.840 -0.080 0.000 0.748 235 L CB -0.214 41.818 42.059 -0.045 0.000 0.891 235 L HN 0.191 nan 8.230 nan 0.000 0.431 236 D N -1.065 119.376 120.400 0.068 0.000 2.144 236 D HA -0.229 4.411 4.640 0.001 0.000 0.199 236 D C 1.694 178.095 176.300 0.170 0.000 0.984 236 D CA 1.048 55.120 54.000 0.121 0.000 0.834 236 D CB -0.284 40.574 40.800 0.096 0.000 0.955 236 D HN 0.427 nan 8.370 nan 0.000 0.465 237 W N 1.623 122.987 121.300 0.107 0.000 2.355 237 W HA -0.102 4.558 4.660 0.000 0.000 0.309 237 W C 2.079 178.705 176.519 0.178 0.000 1.206 237 W CA 1.153 58.603 57.345 0.176 0.000 1.284 237 W CB -0.416 29.264 29.460 0.366 0.000 1.145 237 W HN -0.140 nan 8.180 nan 0.000 0.502 238 I N -0.393 120.289 120.570 0.186 0.000 2.127 238 I HA -0.376 3.794 4.170 0.001 0.000 0.241 238 I C 2.047 178.045 176.117 -0.198 0.000 1.075 238 I CA 1.955 63.196 61.300 -0.100 0.000 1.334 238 I CB -0.974 36.993 38.000 -0.055 0.000 1.040 238 I HN 0.036 nan 8.210 nan 0.000 0.405 239 H N -1.711 117.309 119.070 -0.083 0.000 2.567 239 H HA -0.174 4.382 4.556 0.000 0.000 0.276 239 H C 1.795 176.983 175.328 -0.232 0.000 1.016 239 H CA 0.380 56.343 56.048 -0.142 0.000 1.186 239 H CB -0.063 29.666 29.762 -0.056 0.000 1.351 239 H HN 0.382 nan 8.280 nan 0.000 0.605 240 H N -0.890 117.979 119.070 -0.336 0.000 2.512 240 H HA -0.049 4.508 4.556 0.000 0.000 0.279 240 H C 0.749 175.580 175.328 -0.829 0.000 0.999 240 H CA 1.101 56.793 56.048 -0.593 0.000 1.283 240 H CB 0.336 29.602 29.762 -0.826 0.000 1.421 240 H HN 0.335 nan 8.280 nan 0.000 0.554 241 Y N -1.725 118.257 120.300 -0.529 0.000 2.589 241 Y HA 0.273 4.824 4.550 0.000 0.000 0.271 241 Y C 0.406 175.736 175.900 -0.949 0.000 1.107 241 Y CA -0.115 57.556 58.100 -0.715 0.000 1.273 241 Y CB 0.825 38.759 38.460 -0.877 0.000 1.266 241 Y HN -0.130 nan 8.280 nan 0.000 0.504 242 V N 3.557 123.008 119.914 -0.773 0.000 2.383 242 V HA 0.290 4.410 4.120 0.001 0.000 0.275 242 V C -1.962 173.899 176.094 -0.389 0.000 1.036 242 V CA -2.111 59.654 62.300 -0.891 0.000 0.889 242 V CB 0.781 32.186 31.823 -0.697 0.000 0.985 242 V HN -0.015 nan 8.190 nan 0.000 0.459 243 P HA 0.000 nan 4.420 nan 0.000 0.216 243 P CA 0.000 63.044 63.100 -0.093 0.000 0.800 243 P CB 0.000 31.726 31.700 0.043 0.000 0.726