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 3lpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIIALRSSL KLAARIAEEL KTEPVMPDER RFPDGELYLR YDEDLTGHNI DATA SEQUENCE FIIGNTHSDA EVMEMILTLS AIQDYRTKSV NIIAPYYGYA RQHQRYKNGE DATA SEQUENCE PISSQILTEI YSSYSNSIAT VDIHDEKTLS YSKVKFSDLH ANDAIVRYYK DATA SEQUENCE NVDVDYVVSP DDGGLARVAD ISAKLGKKHF FIEKKRIDDR TVEMKVPNVD DATA SEQUENCE VNGKKLLIVD DIISTGGTIA KSSGLLREKG ASKIYVSAVH GLFVNGSENK DATA SEQUENCE ILQNADEIHV TDTVESKFSD ISVYQEVCNY IRDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.131 0.000 1.140 1 M CA 0.000 55.446 55.300 0.244 0.000 0.988 1 M CB 0.000 32.745 32.600 0.242 0.000 1.302 2 K N 2.707 123.182 120.400 0.125 0.000 2.397 2 K HA 0.612 4.936 4.320 0.007 0.000 0.253 2 K C -1.352 175.316 176.600 0.114 0.000 0.932 2 K CA -0.531 55.761 56.287 0.008 0.000 0.795 2 K CB 2.440 34.858 32.500 -0.137 0.000 1.159 2 K HN 0.691 nan 8.250 nan 0.000 0.424 3 I N 4.598 125.211 120.570 0.072 0.000 2.312 3 I HA 0.353 4.527 4.170 0.007 0.000 0.290 3 I C 0.465 176.608 176.117 0.044 0.000 1.008 3 I CA -0.686 60.671 61.300 0.095 0.000 1.226 3 I CB 0.615 38.649 38.000 0.057 0.000 1.371 3 I HN 0.433 nan 8.210 nan 0.000 0.468 4 I N 5.361 125.951 120.570 0.034 0.000 2.331 4 I HA 0.381 4.555 4.170 0.007 0.000 0.292 4 I C 0.442 176.594 176.117 0.058 0.000 0.998 4 I CA -0.478 60.827 61.300 0.008 0.000 1.267 4 I CB 1.655 39.582 38.000 -0.122 0.000 1.386 4 I HN 0.621 nan 8.210 nan 0.000 0.476 5 A N 8.309 131.180 122.820 0.085 0.000 2.273 5 A HA 0.635 4.960 4.320 0.007 0.000 0.320 5 A C -0.345 177.298 177.584 0.099 0.000 1.358 5 A CA -0.512 51.574 52.037 0.081 0.000 0.910 5 A CB 0.361 19.400 19.000 0.065 0.000 1.159 5 A HN 0.668 nan 8.150 nan 0.000 0.526 6 L N 1.925 123.202 121.223 0.091 0.000 2.456 6 L HA 0.350 4.694 4.340 0.007 0.000 0.257 6 L C 2.072 178.983 176.870 0.069 0.000 1.162 6 L CA -0.644 54.250 54.840 0.090 0.000 0.808 6 L CB 0.606 42.712 42.059 0.079 0.000 1.136 6 L HN 1.001 nan 8.230 nan 0.000 0.466 7 R N 0.635 121.170 120.500 0.058 0.000 2.113 7 R HA -0.216 4.128 4.340 0.007 0.000 0.244 7 R C 2.180 178.515 176.300 0.058 0.000 1.142 7 R CA 2.268 58.397 56.100 0.048 0.000 0.953 7 R CB -0.228 30.094 30.300 0.037 0.000 0.860 7 R HN 0.869 nan 8.270 nan 0.000 0.438 8 S N -1.171 114.570 115.700 0.069 0.000 2.447 8 S HA -0.014 4.460 4.470 0.007 0.000 0.233 8 S C 1.243 175.896 174.600 0.087 0.000 1.006 8 S CA 1.186 59.437 58.200 0.085 0.000 0.957 8 S CB 0.306 63.569 63.200 0.104 0.000 0.773 8 S HN 0.248 nan 8.310 nan 0.000 0.507 9 S N 0.530 116.278 115.700 0.079 0.000 2.741 9 S HA 0.454 4.928 4.470 0.007 0.000 0.247 9 S C 0.969 175.609 174.600 0.068 0.000 1.050 9 S CA -0.462 57.786 58.200 0.081 0.000 1.025 9 S CB 0.044 63.296 63.200 0.087 0.000 0.897 9 S HN 0.350 nan 8.310 nan 0.000 0.508 10 L N 0.742 122.000 121.223 0.058 0.000 2.042 10 L HA -0.145 4.199 4.340 0.007 0.000 0.210 10 L C 2.532 179.425 176.870 0.039 0.000 1.076 10 L CA 1.280 56.147 54.840 0.046 0.000 0.749 10 L CB -0.327 41.755 42.059 0.037 0.000 0.893 10 L HN 0.233 nan 8.230 nan 0.000 0.432 11 K N 0.473 120.898 120.400 0.042 0.000 1.984 11 K HA -0.192 4.132 4.320 0.007 0.000 0.209 11 K C 1.937 178.560 176.600 0.039 0.000 1.046 11 K CA 1.346 57.654 56.287 0.035 0.000 0.934 11 K CB -0.549 31.975 32.500 0.041 0.000 0.717 11 K HN 0.014 nan 8.250 nan 0.000 0.438 12 L N 0.646 121.907 121.223 0.062 0.000 2.042 12 L HA -0.036 4.308 4.340 0.007 0.000 0.210 12 L C 2.064 178.975 176.870 0.068 0.000 1.076 12 L CA 2.312 57.200 54.840 0.080 0.000 0.749 12 L CB -1.130 40.990 42.059 0.101 0.000 0.893 12 L HN 0.259 nan 8.230 nan 0.000 0.432 13 A N -0.616 122.240 122.820 0.060 0.000 1.933 13 A HA -0.067 4.258 4.320 0.007 0.000 0.218 13 A C 2.446 180.046 177.584 0.027 0.000 1.175 13 A CA 1.771 53.839 52.037 0.052 0.000 0.628 13 A CB -1.097 17.937 19.000 0.058 0.000 0.814 13 A HN 0.588 nan 8.150 nan 0.000 0.444 14 A N -0.131 122.698 122.820 0.015 0.000 1.877 14 A HA -0.152 4.172 4.320 0.007 0.000 0.216 14 A C 2.230 179.786 177.584 -0.046 0.000 1.186 14 A CA 1.497 53.528 52.037 -0.010 0.000 0.620 14 A CB -0.479 18.514 19.000 -0.010 0.000 0.822 14 A HN 0.536 nan 8.150 nan 0.000 0.443 15 R N -0.572 119.890 120.500 -0.062 0.000 2.091 15 R HA -0.095 4.249 4.340 0.007 0.000 0.238 15 R C 1.993 178.189 176.300 -0.172 0.000 1.136 15 R CA 1.680 57.677 56.100 -0.173 0.000 0.959 15 R CB -0.505 29.696 30.300 -0.164 0.000 0.856 15 R HN 0.590 nan 8.270 nan 0.000 0.437 16 I N 0.264 120.822 120.570 -0.020 0.000 2.202 16 I HA -0.252 3.923 4.170 0.007 0.000 0.242 16 I C 2.621 178.736 176.117 -0.004 0.000 1.091 16 I CA 1.222 62.547 61.300 0.042 0.000 1.368 16 I CB -0.429 37.611 38.000 0.067 0.000 1.058 16 I HN 0.200 nan 8.210 nan 0.000 0.410 17 A N 0.648 123.459 122.820 -0.015 0.000 1.883 17 A HA -0.250 4.075 4.320 0.007 0.000 0.217 17 A C 2.179 179.743 177.584 -0.032 0.000 1.186 17 A CA 1.898 53.923 52.037 -0.019 0.000 0.624 17 A CB -0.699 18.295 19.000 -0.010 0.000 0.822 17 A HN 0.464 nan 8.150 nan 0.000 0.444 18 E N -0.767 119.400 120.200 -0.055 0.000 2.058 18 E HA -0.257 4.097 4.350 0.007 0.000 0.194 18 E C 2.042 178.605 176.600 -0.061 0.000 0.997 18 E CA 1.401 57.762 56.400 -0.065 0.000 0.801 18 E CB -0.174 29.468 29.700 -0.097 0.000 0.746 18 E HN 0.728 nan 8.360 nan 0.000 0.450 19 E N 1.179 121.332 120.200 -0.078 0.000 2.160 19 E HA -0.156 4.199 4.350 0.007 0.000 0.195 19 E C 1.626 178.231 176.600 0.007 0.000 0.991 19 E CA 1.023 57.409 56.400 -0.023 0.000 0.810 19 E CB -0.099 29.632 29.700 0.053 0.000 0.742 19 E HN 0.247 nan 8.360 nan 0.000 0.466 20 L N 0.173 121.392 121.223 -0.005 0.000 2.592 20 L HA 0.190 4.534 4.340 0.007 0.000 0.227 20 L C 0.108 176.972 176.870 -0.011 0.000 1.127 20 L CA 0.070 54.904 54.840 -0.011 0.000 0.884 20 L CB -0.270 41.770 42.059 -0.031 0.000 1.065 20 L HN 0.040 nan 8.230 nan 0.000 0.457 21 K N 0.783 121.175 120.400 -0.013 0.000 3.419 21 K HA -0.184 4.140 4.320 0.007 0.000 0.272 21 K C 0.057 176.651 176.600 -0.009 0.000 0.973 21 K CA 0.593 56.873 56.287 -0.011 0.000 0.749 21 K CB -1.609 30.887 32.500 -0.006 0.000 1.403 21 K HN 0.297 nan 8.250 nan 0.000 0.456 22 T N -0.677 113.870 114.554 -0.013 0.000 2.843 22 T HA 0.226 4.581 4.350 0.007 0.000 0.302 22 T C -1.549 173.142 174.700 -0.014 0.000 1.232 22 T CA -0.866 61.227 62.100 -0.012 0.000 1.009 22 T CB 1.862 70.726 68.868 -0.007 0.000 1.254 22 T HN 0.336 nan 8.240 nan 0.000 0.504 23 E N 2.063 122.252 120.200 -0.019 0.000 2.360 23 E HA 0.306 4.660 4.350 0.007 0.000 0.269 23 E C -2.288 174.308 176.600 -0.006 0.000 1.022 23 E CA -1.914 54.477 56.400 -0.015 0.000 0.887 23 E CB 0.768 30.454 29.700 -0.023 0.000 0.990 23 E HN 0.189 nan 8.360 nan 0.000 0.426 24 P HA 0.088 nan 4.420 nan 0.000 0.266 24 P C -0.943 176.375 177.300 0.030 0.000 1.586 24 P CA -0.293 62.818 63.100 0.018 0.000 1.088 24 P CB 0.538 32.247 31.700 0.016 0.000 1.584 25 V N 5.252 125.187 119.914 0.035 0.000 2.421 25 V HA 0.069 4.193 4.120 0.007 0.000 0.271 25 V C 0.785 176.959 176.094 0.134 0.000 1.031 25 V CA 0.579 62.919 62.300 0.067 0.000 1.032 25 V CB -0.567 31.283 31.823 0.046 0.000 1.009 25 V HN 0.451 nan 8.190 nan 0.000 0.477 26 M N 8.251 127.924 119.600 0.121 0.000 2.423 26 M HA 0.490 4.974 4.480 0.007 0.000 0.335 26 M C -2.345 174.005 176.300 0.084 0.000 1.177 26 M CA -1.767 53.606 55.300 0.122 0.000 1.038 26 M CB 1.839 34.471 32.600 0.053 0.000 1.641 26 M HN 0.342 nan 8.290 nan 0.000 0.455 27 P HA 0.151 nan 4.420 nan 0.000 0.276 27 P C -1.258 175.902 177.300 -0.234 0.000 1.244 27 P CA -0.329 62.498 63.100 -0.454 0.000 0.801 27 P CB 0.568 31.853 31.700 -0.693 0.000 1.006 28 D N 1.140 121.398 120.400 -0.237 0.000 2.348 28 D HA 0.172 4.816 4.640 0.007 0.000 0.253 28 D C 0.076 176.309 176.300 -0.112 0.000 1.161 28 D CA 0.703 54.641 54.000 -0.103 0.000 0.876 28 D CB 0.868 41.657 40.800 -0.019 0.000 1.160 28 D HN 0.431 nan 8.370 nan 0.000 0.459 29 E N 2.436 122.604 120.200 -0.053 0.000 2.290 29 E HA 0.475 4.829 4.350 0.007 0.000 0.274 29 E C -1.028 175.560 176.600 -0.020 0.000 0.889 29 E CA -0.855 55.517 56.400 -0.046 0.000 0.760 29 E CB 1.956 31.610 29.700 -0.075 0.000 1.206 29 E HN 0.521 nan 8.360 nan 0.000 0.419 30 R N 2.200 122.689 120.500 -0.019 0.000 2.733 30 R HA 0.545 4.890 4.340 0.007 0.000 0.272 30 R C -1.261 174.955 176.300 -0.140 0.000 1.029 30 R CA -1.124 54.923 56.100 -0.088 0.000 0.888 30 R CB 1.024 31.238 30.300 -0.144 0.000 1.251 30 R HN 0.256 nan 8.270 nan 0.000 0.464 31 R N 1.126 121.550 120.500 -0.127 0.000 2.407 31 R HA 0.371 4.715 4.340 0.007 0.000 0.303 31 R C -0.558 175.661 176.300 -0.135 0.000 0.981 31 R CA -0.682 55.360 56.100 -0.097 0.000 0.905 31 R CB 0.540 30.833 30.300 -0.013 0.000 1.099 31 R HN 0.388 nan 8.270 nan 0.000 0.459 32 F N 2.838 122.798 119.950 0.017 0.000 2.485 32 F HA 0.135 4.666 4.527 0.006 0.000 0.327 32 F C -0.737 175.058 175.800 -0.008 0.000 1.203 32 F CA -1.431 56.563 58.000 -0.009 0.000 1.295 32 F CB -0.150 38.850 39.000 -0.001 0.000 1.191 32 F HN 0.392 nan 8.300 nan 0.000 0.588 33 P HA -0.179 nan 4.420 nan 0.000 0.217 33 P C 0.662 178.015 177.300 0.088 0.000 1.148 33 P CA 1.579 64.741 63.100 0.103 0.000 0.828 33 P CB -0.067 31.678 31.700 0.075 0.000 0.783 34 D N -2.133 118.330 120.400 0.106 0.000 2.349 34 D HA 0.085 4.729 4.640 0.007 0.000 0.224 34 D C 1.418 177.766 176.300 0.080 0.000 1.029 34 D CA 0.644 54.684 54.000 0.068 0.000 0.879 34 D CB -0.844 39.975 40.800 0.033 0.000 0.906 34 D HN 0.242 nan 8.370 nan 0.000 0.528 35 G N -0.177 108.689 108.800 0.110 0.000 2.194 35 G HA2 -0.276 3.689 3.960 0.007 0.000 0.236 35 G HA3 -0.276 3.689 3.960 0.007 0.000 0.236 35 G C 0.004 174.973 174.900 0.115 0.000 0.987 35 G CA -0.027 45.127 45.100 0.089 0.000 0.635 35 G HN 0.452 nan 8.290 nan 0.000 0.520 36 E N -0.005 120.306 120.200 0.184 0.000 2.383 36 E HA 0.434 4.789 4.350 0.007 0.000 0.264 36 E C 0.111 176.862 176.600 0.252 0.000 1.050 36 E CA -0.593 55.941 56.400 0.223 0.000 0.896 36 E CB 1.397 31.247 29.700 0.251 0.000 0.982 36 E HN 0.264 nan 8.360 nan 0.000 0.424 37 L N 3.605 124.928 121.223 0.167 0.000 2.349 37 L HA 0.209 4.553 4.340 0.007 0.000 0.275 37 L C -1.207 175.733 176.870 0.117 0.000 1.115 37 L CA -0.071 54.822 54.840 0.088 0.000 0.820 37 L CB 0.274 42.360 42.059 0.046 0.000 1.135 37 L HN 0.441 nan 8.230 nan 0.000 0.445 38 Y N 5.356 125.549 120.300 -0.178 0.000 2.409 38 Y HA 0.724 5.277 4.550 0.006 0.000 0.343 38 Y C -1.507 174.292 175.900 -0.170 0.000 0.973 38 Y CA -0.863 57.109 58.100 -0.213 0.000 1.064 38 Y CB 1.281 39.367 38.460 -0.623 0.000 1.207 38 Y HN 0.579 nan 8.280 nan 0.000 0.452 39 L N 6.373 127.096 121.223 -0.834 0.000 2.393 39 L HA 0.685 5.029 4.340 0.007 0.000 0.260 39 L C -1.059 175.271 176.870 -0.900 0.000 1.002 39 L CA -1.135 53.295 54.840 -0.683 0.000 0.818 39 L CB 2.691 44.526 42.059 -0.372 0.000 1.369 39 L HN 0.656 nan 8.230 nan 0.000 0.412 40 R N 1.204 121.300 120.500 -0.675 0.000 2.535 40 R HA 0.414 4.758 4.340 0.007 0.000 0.274 40 R C -2.126 173.877 176.300 -0.494 0.000 1.090 40 R CA -0.605 55.231 56.100 -0.441 0.000 0.930 40 R CB 1.708 31.896 30.300 -0.186 0.000 1.223 40 R HN 0.483 nan 8.270 nan 0.000 0.441 41 Y N 3.375 123.685 120.300 0.017 0.000 2.575 41 Y HA 0.148 4.701 4.550 0.006 0.000 0.326 41 Y C 0.427 176.407 175.900 0.134 0.000 0.979 41 Y CA -0.816 57.325 58.100 0.068 0.000 1.286 41 Y CB 1.329 39.842 38.460 0.089 0.000 1.093 41 Y HN 0.696 nan 8.280 nan 0.000 0.501 42 D N -0.821 119.686 120.400 0.177 0.000 2.347 42 D HA -0.050 4.594 4.640 0.007 0.000 0.213 42 D C -0.175 176.207 176.300 0.138 0.000 0.985 42 D CA 0.283 54.384 54.000 0.168 0.000 0.879 42 D CB 0.037 40.897 40.800 0.100 0.000 0.919 42 D HN 0.352 nan 8.370 nan 0.000 0.526 43 E N 0.888 121.134 120.200 0.077 0.000 2.384 43 E HA 0.146 4.501 4.350 0.007 0.000 0.266 43 E C -0.342 176.119 176.600 -0.232 0.000 1.012 43 E CA -0.213 56.163 56.400 -0.041 0.000 0.901 43 E CB 0.473 30.138 29.700 -0.060 0.000 0.967 43 E HN 0.017 nan 8.360 nan 0.000 0.435 44 D N 3.090 123.351 120.400 -0.231 0.000 2.344 44 D HA 0.005 4.649 4.640 0.007 0.000 0.253 44 D C -0.000 175.999 176.300 -0.502 0.000 1.255 44 D CA 0.087 53.842 54.000 -0.408 0.000 0.894 44 D CB 0.431 41.184 40.800 -0.079 0.000 1.067 44 D HN 0.428 nan 8.370 nan 0.000 0.492 45 L N 2.734 123.386 121.223 -0.953 0.000 2.611 45 L HA 0.113 4.457 4.340 0.007 0.000 0.229 45 L C 0.922 177.753 176.870 -0.065 0.000 1.137 45 L CA -0.108 54.463 54.840 -0.447 0.000 0.901 45 L CB -0.321 41.474 42.059 -0.440 0.000 1.098 45 L HN 0.221 nan 8.230 nan 0.000 0.456 46 T N 1.107 115.642 114.554 -0.031 0.000 2.908 46 T HA 0.216 4.570 4.350 0.007 0.000 0.301 46 T C 1.295 176.037 174.700 0.070 0.000 1.019 46 T CA 1.049 63.209 62.100 0.100 0.000 1.152 46 T CB 0.827 69.764 68.868 0.114 0.000 0.966 46 T HN 0.622 nan 8.240 nan 0.000 0.540 47 G N 2.531 111.334 108.800 0.006 0.000 2.162 47 G HA2 -0.226 3.739 3.960 0.007 0.000 0.260 47 G HA3 -0.226 3.739 3.960 0.007 0.000 0.260 47 G C -0.103 174.660 174.900 -0.228 0.000 0.976 47 G CA 0.192 45.223 45.100 -0.114 0.000 0.655 47 G HN 0.864 nan 8.290 nan 0.000 0.533 48 H N 0.184 119.233 119.070 -0.035 0.000 2.499 48 H HA 0.513 5.074 4.556 0.007 0.000 0.340 48 H C 0.276 175.573 175.328 -0.050 0.000 1.148 48 H CA -0.778 55.250 56.048 -0.032 0.000 1.215 48 H CB 0.726 30.463 29.762 -0.041 0.000 1.529 48 H HN 0.113 nan 8.280 nan 0.000 0.510 49 N N 2.670 121.421 118.700 0.085 0.000 2.442 49 N HA 0.055 4.799 4.740 0.007 0.000 0.265 49 N C -0.526 174.918 175.510 -0.110 0.000 1.138 49 N CA 0.084 53.103 53.050 -0.051 0.000 0.956 49 N CB 0.700 39.189 38.487 0.004 0.000 1.067 49 N HN 0.362 nan 8.380 nan 0.000 0.474 50 I N 2.902 123.300 120.570 -0.286 0.000 2.392 50 I HA 0.368 4.542 4.170 0.007 0.000 0.295 50 I C -0.154 175.666 176.117 -0.495 0.000 0.985 50 I CA -0.565 60.596 61.300 -0.232 0.000 1.221 50 I CB 0.274 38.180 38.000 -0.157 0.000 1.366 50 I HN 0.225 nan 8.210 nan 0.000 0.467 51 F N 5.867 125.808 119.950 -0.015 0.000 2.434 51 F HA 0.486 5.017 4.527 0.006 0.000 0.355 51 F C 0.373 176.164 175.800 -0.014 0.000 1.115 51 F CA -0.497 57.508 58.000 0.008 0.000 1.010 51 F CB 1.125 40.149 39.000 0.039 0.000 1.234 51 F HN 0.189 nan 8.300 nan 0.000 0.439 52 I N 5.115 125.730 120.570 0.075 0.000 2.352 52 I HA 0.299 4.473 4.170 0.007 0.000 0.290 52 I C -0.286 175.868 176.117 0.062 0.000 1.036 52 I CA -0.225 61.089 61.300 0.024 0.000 1.336 52 I CB 0.769 38.742 38.000 -0.044 0.000 1.407 52 I HN 0.443 nan 8.210 nan 0.000 0.497 53 I N 6.105 126.716 120.570 0.069 0.000 2.354 53 I HA 0.650 4.824 4.170 0.007 0.000 0.286 53 I C 0.328 176.482 176.117 0.061 0.000 1.007 53 I CA -0.215 61.131 61.300 0.076 0.000 1.167 53 I CB 1.517 39.572 38.000 0.091 0.000 1.320 53 I HN 0.724 nan 8.210 nan 0.000 0.458 54 G N 4.469 113.298 108.800 0.048 0.000 2.655 54 G HA2 0.261 4.225 3.960 0.007 0.000 0.296 54 G HA3 0.261 4.225 3.960 0.007 0.000 0.296 54 G C -1.359 173.569 174.900 0.046 0.000 1.485 54 G CA -0.741 44.389 45.100 0.050 0.000 0.869 54 G HN 0.376 nan 8.290 nan 0.000 0.540 55 N N 0.162 118.911 118.700 0.082 0.000 2.444 55 N HA 0.406 5.150 4.740 0.007 0.000 0.255 55 N C 0.886 176.422 175.510 0.044 0.000 1.255 55 N CA 0.468 53.576 53.050 0.098 0.000 0.933 55 N CB 1.146 39.747 38.487 0.190 0.000 1.143 55 N HN 0.656 nan 8.380 nan 0.000 0.453 56 T N -3.390 111.163 114.554 -0.002 0.000 3.448 56 T HA 0.172 4.526 4.350 0.007 0.000 0.271 56 T C 0.380 175.117 174.700 0.062 0.000 1.002 56 T CA -0.349 61.733 62.100 -0.029 0.000 0.995 56 T CB -0.311 68.437 68.868 -0.200 0.000 1.153 56 T HN 0.646 nan 8.240 nan 0.000 0.510 57 H N 1.360 120.434 119.070 0.007 0.000 2.393 57 H HA 0.407 4.966 4.556 0.004 0.000 0.301 57 H C 1.005 176.383 175.328 0.083 0.000 1.019 57 H CA 0.978 57.033 56.048 0.012 0.000 1.311 57 H CB 0.195 30.000 29.762 0.071 0.000 1.475 57 H HN 0.412 nan 8.280 nan 0.000 0.572 58 S N 0.142 115.698 115.700 -0.240 0.000 2.617 58 S HA 0.088 4.563 4.470 0.007 0.000 0.269 58 S C 0.563 175.143 174.600 -0.033 0.000 1.292 58 S CA -0.231 57.829 58.200 -0.233 0.000 1.010 58 S CB 1.290 64.406 63.200 -0.140 0.000 0.944 58 S HN 0.360 nan 8.310 nan 0.000 0.536 59 D N 1.838 122.229 120.400 -0.015 0.000 2.116 59 D HA -0.121 4.523 4.640 0.007 0.000 0.193 59 D C 2.199 178.511 176.300 0.021 0.000 0.998 59 D CA 2.104 56.116 54.000 0.020 0.000 0.836 59 D CB -0.946 39.862 40.800 0.014 0.000 0.951 59 D HN 0.729 nan 8.370 nan 0.000 0.449 60 A N 0.742 123.571 122.820 0.014 0.000 1.902 60 A HA -0.216 4.109 4.320 0.007 0.000 0.217 60 A C 2.095 179.697 177.584 0.031 0.000 1.181 60 A CA 1.650 53.700 52.037 0.022 0.000 0.623 60 A CB -0.576 18.436 19.000 0.020 0.000 0.818 60 A HN 0.225 nan 8.150 nan 0.000 0.443 61 E N -0.434 119.788 120.200 0.037 0.000 2.077 61 E HA -0.120 4.234 4.350 0.007 0.000 0.193 61 E C 1.974 178.606 176.600 0.053 0.000 0.989 61 E CA 1.284 57.715 56.400 0.050 0.000 0.800 61 E CB -0.231 29.512 29.700 0.071 0.000 0.746 61 E HN 0.416 nan 8.360 nan 0.000 0.452 62 V N 1.090 121.045 119.914 0.068 0.000 2.295 62 V HA -0.275 3.849 4.120 0.007 0.000 0.246 62 V C 2.270 178.412 176.094 0.080 0.000 1.049 62 V CA 1.349 63.709 62.300 0.102 0.000 1.024 62 V CB -0.350 31.521 31.823 0.080 0.000 0.648 62 V HN 0.338 nan 8.190 nan 0.000 0.447 63 M N -0.340 119.288 119.600 0.046 0.000 2.117 63 M HA -0.168 4.316 4.480 0.007 0.000 0.262 63 M C 2.148 178.467 176.300 0.031 0.000 1.065 63 M CA 1.607 56.926 55.300 0.033 0.000 1.114 63 M CB -1.243 31.372 32.600 0.026 0.000 1.361 63 M HN 0.444 nan 8.290 nan 0.000 0.408 64 E N -0.284 119.936 120.200 0.033 0.000 2.077 64 E HA -0.225 4.129 4.350 0.007 0.000 0.193 64 E C 1.924 178.546 176.600 0.038 0.000 0.989 64 E CA 1.420 57.839 56.400 0.032 0.000 0.800 64 E CB -0.209 29.512 29.700 0.035 0.000 0.746 64 E HN 0.300 nan 8.360 nan 0.000 0.452 65 M N 0.565 120.182 119.600 0.029 0.000 2.099 65 M HA -0.085 4.399 4.480 0.007 0.000 0.262 65 M C 1.868 178.184 176.300 0.026 0.000 1.067 65 M CA 1.492 56.791 55.300 -0.002 0.000 1.124 65 M CB -0.053 32.491 32.600 -0.092 0.000 1.353 65 M HN 0.040 nan 8.290 nan 0.000 0.410 66 I N -0.401 120.210 120.570 0.068 0.000 2.179 66 I HA -0.327 3.847 4.170 0.007 0.000 0.242 66 I C 2.153 178.237 176.117 -0.054 0.000 1.088 66 I CA 1.297 62.607 61.300 0.017 0.000 1.357 66 I CB -0.547 37.460 38.000 0.011 0.000 1.051 66 I HN 0.316 nan 8.210 nan 0.000 0.409 67 L N -0.192 121.018 121.223 -0.021 0.000 2.201 67 L HA -0.157 4.187 4.340 0.007 0.000 0.212 67 L C 2.557 179.432 176.870 0.007 0.000 1.105 67 L CA 1.224 56.048 54.840 -0.026 0.000 0.775 67 L CB -0.890 41.158 42.059 -0.018 0.000 0.913 67 L HN 0.279 nan 8.230 nan 0.000 0.440 68 T N 0.432 115.017 114.554 0.051 0.000 2.746 68 T HA -0.133 4.221 4.350 0.007 0.000 0.267 68 T C 1.994 176.697 174.700 0.005 0.000 1.039 68 T CA 1.089 63.257 62.100 0.114 0.000 1.142 68 T CB -0.167 68.761 68.868 0.100 0.000 0.866 68 T HN 0.207 nan 8.240 nan 0.000 0.444 69 L N 0.785 121.984 121.223 -0.040 0.000 2.191 69 L HA -0.089 4.255 4.340 0.007 0.000 0.212 69 L C 2.782 179.594 176.870 -0.096 0.000 1.103 69 L CA 0.957 55.756 54.840 -0.067 0.000 0.769 69 L CB -0.459 41.548 42.059 -0.087 0.000 0.908 69 L HN 0.281 nan 8.230 nan 0.000 0.438 70 S N -0.392 115.234 115.700 -0.123 0.000 2.362 70 S HA -0.063 4.412 4.470 0.007 0.000 0.221 70 S C 2.181 176.760 174.600 -0.036 0.000 1.032 70 S CA 0.923 59.062 58.200 -0.102 0.000 0.973 70 S CB -0.008 63.123 63.200 -0.115 0.000 0.849 70 S HN 0.396 nan 8.310 nan 0.000 0.465 71 A N 2.403 125.226 122.820 0.006 0.000 1.908 71 A HA -0.049 4.276 4.320 0.007 0.000 0.218 71 A C 2.126 179.744 177.584 0.057 0.000 1.181 71 A CA 1.696 53.767 52.037 0.057 0.000 0.627 71 A CB -1.075 18.046 19.000 0.202 0.000 0.818 71 A HN 0.847 nan 8.150 nan 0.000 0.445 72 I N -3.040 117.562 120.570 0.052 0.000 2.830 72 I HA -0.177 3.997 4.170 0.007 0.000 0.263 72 I C 1.781 177.947 176.117 0.083 0.000 1.230 72 I CA 1.346 62.705 61.300 0.098 0.000 1.480 72 I CB -0.560 37.437 38.000 -0.005 0.000 1.095 72 I HN 0.304 nan 8.210 nan 0.000 0.455 73 Q N 1.132 120.940 119.800 0.013 0.000 2.500 73 Q HA -0.187 4.157 4.340 0.007 0.000 0.213 73 Q C 1.254 177.212 176.000 -0.069 0.000 0.974 73 Q CA 1.204 57.009 55.803 0.002 0.000 0.918 73 Q CB -0.251 28.496 28.738 0.014 0.000 0.980 73 Q HN 0.546 nan 8.270 nan 0.000 0.505 74 D N -0.510 119.769 120.400 -0.200 0.000 2.310 74 D HA -0.102 4.542 4.640 0.007 0.000 0.212 74 D C -0.715 175.289 176.300 -0.493 0.000 0.965 74 D CA 0.711 54.466 54.000 -0.408 0.000 0.879 74 D CB 0.263 40.685 40.800 -0.630 0.000 0.921 74 D HN 0.094 nan 8.370 nan 0.000 0.510 75 Y N -0.197 120.114 120.300 0.018 0.000 2.393 75 Y HA 0.444 4.998 4.550 0.007 0.000 0.341 75 Y C 0.426 176.335 175.900 0.014 0.000 0.988 75 Y CA -1.160 56.952 58.100 0.020 0.000 1.078 75 Y CB 1.183 39.657 38.460 0.022 0.000 1.203 75 Y HN -0.399 nan 8.280 nan 0.000 0.453 76 R N 2.757 123.360 120.500 0.171 0.000 2.853 76 R HA 0.086 4.431 4.340 0.007 0.000 0.238 76 R C -0.116 176.237 176.300 0.089 0.000 1.538 76 R CA -0.077 56.081 56.100 0.096 0.000 1.166 76 R CB -0.745 29.595 30.300 0.066 0.000 1.201 76 R HN 0.823 nan 8.270 nan 0.000 0.606 77 T N -1.780 112.822 114.554 0.081 0.000 2.899 77 T HA 0.233 4.588 4.350 0.007 0.000 0.284 77 T C 1.333 176.038 174.700 0.008 0.000 1.004 77 T CA -0.832 61.297 62.100 0.049 0.000 1.043 77 T CB 2.037 70.928 68.868 0.039 0.000 1.013 77 T HN 0.174 nan 8.240 nan 0.000 0.518 78 K N 0.623 121.016 120.400 -0.012 0.000 2.031 78 K HA 0.034 4.358 4.320 0.007 0.000 0.205 78 K C 0.997 177.570 176.600 -0.045 0.000 1.049 78 K CA 1.185 57.453 56.287 -0.031 0.000 0.939 78 K CB -0.218 32.258 32.500 -0.039 0.000 0.717 78 K HN 0.906 nan 8.250 nan 0.000 0.438 79 S N -1.311 114.345 115.700 -0.074 0.000 2.565 79 S HA 0.439 4.914 4.470 0.007 0.000 0.269 79 S C -0.933 173.573 174.600 -0.157 0.000 1.153 79 S CA -1.088 57.048 58.200 -0.107 0.000 0.835 79 S CB 2.243 65.363 63.200 -0.133 0.000 1.122 79 S HN -0.168 nan 8.310 nan 0.000 0.462 80 V N 2.459 122.286 119.914 -0.145 0.000 2.444 80 V HA 0.569 4.693 4.120 0.007 0.000 0.294 80 V C -1.064 174.921 176.094 -0.180 0.000 1.022 80 V CA -0.652 61.552 62.300 -0.161 0.000 0.850 80 V CB 1.501 33.283 31.823 -0.069 0.000 0.992 80 V HN 0.920 nan 8.190 nan 0.000 0.426 81 N N 5.446 123.982 118.700 -0.273 0.000 2.448 81 N HA 0.542 5.287 4.740 0.007 0.000 0.279 81 N C -0.966 174.520 175.510 -0.041 0.000 1.025 81 N CA -0.410 52.534 53.050 -0.177 0.000 0.898 81 N CB 2.861 41.142 38.487 -0.343 0.000 1.303 81 N HN 0.498 nan 8.380 nan 0.000 0.495 82 I N 2.796 123.361 120.570 -0.009 0.000 2.371 82 I HA 0.328 4.503 4.170 0.007 0.000 0.290 82 I C 0.144 176.279 176.117 0.029 0.000 1.028 82 I CA -0.306 60.982 61.300 -0.020 0.000 1.345 82 I CB 0.800 38.736 38.000 -0.106 0.000 1.407 82 I HN 0.300 nan 8.210 nan 0.000 0.501 83 I N 6.596 127.205 120.570 0.065 0.000 2.420 83 I HA 0.402 4.576 4.170 0.007 0.000 0.282 83 I C -0.002 176.144 176.117 0.048 0.000 1.019 83 I CA -0.419 60.918 61.300 0.062 0.000 1.130 83 I CB 1.537 39.616 38.000 0.132 0.000 1.262 83 I HN 0.578 nan 8.210 nan 0.000 0.454 84 A N 8.142 130.998 122.820 0.059 0.000 2.412 84 A HA 0.589 4.914 4.320 0.007 0.000 0.334 84 A C -2.000 175.673 177.584 0.148 0.000 1.419 84 A CA -1.523 50.578 52.037 0.107 0.000 0.930 84 A CB 0.349 19.456 19.000 0.179 0.000 1.149 84 A HN 0.418 nan 8.150 nan 0.000 0.515 85 P HA -0.180 nan 4.420 nan 0.000 0.215 85 P C -0.034 177.437 177.300 0.285 0.000 1.157 85 P CA 1.486 64.701 63.100 0.192 0.000 0.874 85 P CB 0.038 31.848 31.700 0.182 0.000 0.790 86 Y N -0.851 119.485 120.300 0.059 0.000 2.328 86 Y HA 0.421 4.973 4.550 0.002 0.000 0.337 86 Y C -1.042 174.865 175.900 0.011 0.000 0.966 86 Y CA -2.199 55.808 58.100 -0.156 0.000 1.136 86 Y CB 0.212 38.517 38.460 -0.260 0.000 1.170 86 Y HN -0.159 nan 8.280 nan 0.000 0.470 87 Y N 5.708 125.687 120.300 -0.535 0.000 2.425 87 Y HA 0.528 5.084 4.550 0.010 0.000 0.347 87 Y C 0.692 176.240 175.900 -0.586 0.000 0.976 87 Y CA -0.479 57.419 58.100 -0.336 0.000 1.190 87 Y CB 0.648 39.096 38.460 -0.020 0.000 1.136 87 Y HN 0.846 nan 8.280 nan 0.000 0.517 88 G N 3.336 111.803 108.800 -0.556 0.000 2.636 88 G HA2 0.104 4.068 3.960 0.007 0.000 0.246 88 G HA3 0.104 4.068 3.960 0.007 0.000 0.246 88 G C -0.680 174.202 174.900 -0.030 0.000 1.216 88 G CA -0.086 44.827 45.100 -0.311 0.000 0.854 88 G HN 0.944 nan 8.290 nan 0.000 0.572 89 Y N -1.470 118.796 120.300 -0.057 0.000 4.881 89 Y HA -0.335 4.220 4.550 0.009 0.000 0.241 89 Y C 2.324 178.304 175.900 0.133 0.000 0.985 89 Y CA 0.896 59.015 58.100 0.032 0.000 1.976 89 Y CB -1.614 36.849 38.460 0.006 0.000 1.528 89 Y HN 0.702 nan 8.280 nan 0.000 0.581 90 A N 0.010 122.976 122.820 0.243 0.000 2.070 90 A HA -0.175 4.150 4.320 0.007 0.000 0.220 90 A C 2.134 179.976 177.584 0.430 0.000 1.159 90 A CA 1.795 54.050 52.037 0.364 0.000 0.656 90 A CB -0.395 18.802 19.000 0.329 0.000 0.800 90 A HN 0.578 nan 8.150 nan 0.000 0.453 91 R N -1.325 119.329 120.500 0.256 0.000 2.193 91 R HA -0.004 4.340 4.340 0.007 0.000 0.213 91 R C 0.931 177.335 176.300 0.172 0.000 1.055 91 R CA 0.954 57.171 56.100 0.195 0.000 0.995 91 R CB 0.027 30.297 30.300 -0.050 0.000 0.893 91 R HN 0.464 nan 8.270 nan 0.000 0.459 92 Q N 0.425 120.356 119.800 0.218 0.000 2.901 92 Q HA 0.033 4.378 4.340 0.007 0.000 0.265 92 Q C -0.512 175.638 176.000 0.250 0.000 1.263 92 Q CA -0.162 55.785 55.803 0.240 0.000 1.088 92 Q CB 0.250 29.136 28.738 0.246 0.000 1.339 92 Q HN 0.418 nan 8.270 nan 0.000 0.546 93 H N -0.302 118.974 119.070 0.344 0.000 2.549 93 H HA 0.293 4.854 4.556 0.009 0.000 0.279 93 H C -0.105 175.360 175.328 0.229 0.000 1.018 93 H CA -0.025 56.218 56.048 0.325 0.000 1.175 93 H CB 0.243 30.180 29.762 0.292 0.000 1.485 93 H HN 0.457 nan 8.280 nan 0.000 0.543 94 Q N -0.424 119.326 119.800 -0.082 0.000 2.737 94 Q HA 0.402 4.746 4.340 0.007 0.000 0.307 94 Q C -1.239 174.542 176.000 -0.364 0.000 0.905 94 Q CA -1.316 54.373 55.803 -0.190 0.000 0.753 94 Q CB 1.472 30.039 28.738 -0.285 0.000 1.463 94 Q HN 0.179 nan 8.270 nan 0.000 0.455 95 R N 0.707 121.038 120.500 -0.282 0.000 2.234 95 R HA 0.261 4.606 4.340 0.007 0.000 0.324 95 R C -0.453 175.662 176.300 -0.309 0.000 1.054 95 R CA -0.126 55.856 56.100 -0.195 0.000 0.912 95 R CB 0.393 30.645 30.300 -0.080 0.000 1.030 95 R HN 0.607 nan 8.270 nan 0.000 0.455 96 Y N 1.286 121.581 120.300 -0.009 0.000 2.478 96 Y HA 0.170 4.727 4.550 0.011 0.000 0.261 96 Y C 0.253 176.154 175.900 0.001 0.000 1.127 96 Y CA 0.309 58.405 58.100 -0.006 0.000 1.288 96 Y CB 0.605 39.055 38.460 -0.016 0.000 1.084 96 Y HN 0.231 nan 8.280 nan 0.000 0.530 97 K N 0.637 121.110 120.400 0.122 0.000 2.536 97 K HA 0.202 4.526 4.320 0.007 0.000 0.269 97 K C -1.043 175.579 176.600 0.038 0.000 0.965 97 K CA -1.171 55.158 56.287 0.070 0.000 0.860 97 K CB 1.391 33.933 32.500 0.069 0.000 1.423 97 K HN -0.071 nan 8.250 nan 0.000 0.438 98 N N 0.297 119.011 118.700 0.024 0.000 2.407 98 N HA -0.014 4.730 4.740 0.007 0.000 0.250 98 N C 0.681 176.199 175.510 0.014 0.000 1.236 98 N CA 1.243 54.300 53.050 0.012 0.000 0.879 98 N CB 0.688 39.181 38.487 0.009 0.000 1.088 98 N HN 0.834 nan 8.380 nan 0.000 0.450 99 G N 0.456 109.260 108.800 0.006 0.000 2.148 99 G HA2 -0.286 3.678 3.960 0.007 0.000 0.254 99 G HA3 -0.286 3.678 3.960 0.007 0.000 0.254 99 G C -0.214 174.693 174.900 0.011 0.000 0.981 99 G CA 0.356 45.459 45.100 0.005 0.000 0.670 99 G HN 0.762 nan 8.290 nan 0.000 0.528 100 E N 1.288 121.499 120.200 0.018 0.000 2.319 100 E HA 0.401 4.755 4.350 0.007 0.000 0.268 100 E C -2.005 174.603 176.600 0.012 0.000 1.050 100 E CA -1.661 54.758 56.400 0.031 0.000 0.878 100 E CB 1.291 31.031 29.700 0.067 0.000 1.066 100 E HN 0.223 nan 8.360 nan 0.000 0.406 101 P HA 0.131 nan 4.420 nan 0.000 0.278 101 P C -0.399 176.898 177.300 -0.004 0.000 1.238 101 P CA 0.050 63.144 63.100 -0.011 0.000 0.794 101 P CB 0.662 32.356 31.700 -0.011 0.000 0.955 102 I N 2.097 122.637 120.570 -0.050 0.000 2.206 102 I HA 0.015 4.189 4.170 0.007 0.000 0.292 102 I C 1.518 177.601 176.117 -0.056 0.000 1.156 102 I CA -0.025 61.243 61.300 -0.054 0.000 1.356 102 I CB -0.366 37.545 38.000 -0.148 0.000 1.494 102 I HN 0.271 nan 8.210 nan 0.000 0.601 103 S N 2.363 118.076 115.700 0.021 0.000 2.374 103 S HA -0.216 4.258 4.470 0.007 0.000 0.227 103 S C 2.212 176.805 174.600 -0.013 0.000 1.037 103 S CA 2.042 60.226 58.200 -0.027 0.000 1.024 103 S CB -0.164 63.088 63.200 0.087 0.000 0.861 103 S HN 0.821 nan 8.310 nan 0.000 0.456 104 S N 1.191 116.985 115.700 0.156 0.000 2.447 104 S HA -0.137 4.338 4.470 0.007 0.000 0.233 104 S C 1.855 176.587 174.600 0.220 0.000 1.006 104 S CA 1.048 59.418 58.200 0.282 0.000 0.957 104 S CB -0.359 63.130 63.200 0.482 0.000 0.773 104 S HN 0.605 nan 8.310 nan 0.000 0.507 105 Q N 0.800 120.544 119.800 -0.094 0.000 1.994 105 Q HA 0.031 4.375 4.340 0.007 0.000 0.198 105 Q C 2.209 178.090 176.000 -0.197 0.000 0.976 105 Q CA 1.411 56.942 55.803 -0.453 0.000 0.828 105 Q CB -0.263 27.888 28.738 -0.978 0.000 0.894 105 Q HN 0.683 nan 8.270 nan 0.000 0.432 106 I N 0.444 120.900 120.570 -0.191 0.000 2.286 106 I HA -0.276 3.898 4.170 0.007 0.000 0.248 106 I C 1.956 177.958 176.117 -0.192 0.000 1.115 106 I CA 0.877 62.076 61.300 -0.167 0.000 1.392 106 I CB 0.061 37.964 38.000 -0.163 0.000 1.065 106 I HN 0.302 nan 8.210 nan 0.000 0.418 107 L N -0.043 121.040 121.223 -0.232 0.000 2.056 107 L HA -0.205 4.140 4.340 0.007 0.000 0.207 107 L C 2.501 179.125 176.870 -0.410 0.000 1.078 107 L CA 1.798 56.383 54.840 -0.425 0.000 0.749 107 L CB -0.972 40.846 42.059 -0.401 0.000 0.901 107 L HN 0.213 nan 8.230 nan 0.000 0.433 108 T N -0.835 113.726 114.554 0.012 0.000 2.746 108 T HA -0.181 4.173 4.350 0.007 0.000 0.267 108 T C 1.715 176.477 174.700 0.103 0.000 1.039 108 T CA 1.276 63.520 62.100 0.240 0.000 1.142 108 T CB -0.166 68.988 68.868 0.477 0.000 0.866 108 T HN 0.377 nan 8.240 nan 0.000 0.444 109 E N 0.565 120.783 120.200 0.030 0.000 2.058 109 E HA -0.111 4.243 4.350 0.007 0.000 0.194 109 E C 2.133 178.714 176.600 -0.032 0.000 0.997 109 E CA 1.075 57.475 56.400 -0.000 0.000 0.801 109 E CB -0.312 29.367 29.700 -0.036 0.000 0.746 109 E HN 0.475 nan 8.360 nan 0.000 0.450 110 I N 0.231 120.737 120.570 -0.106 0.000 2.142 110 I HA -0.293 3.881 4.170 0.007 0.000 0.240 110 I C 2.131 178.318 176.117 0.116 0.000 1.078 110 I CA 1.135 62.405 61.300 -0.049 0.000 1.343 110 I CB -0.317 37.570 38.000 -0.189 0.000 1.046 110 I HN 0.114 nan 8.210 nan 0.000 0.405 111 Y N 0.049 120.417 120.300 0.114 0.000 2.207 111 Y HA -0.254 4.299 4.550 0.005 0.000 0.287 111 Y C 2.973 178.913 175.900 0.066 0.000 1.156 111 Y CA 1.357 59.518 58.100 0.101 0.000 1.182 111 Y CB -1.286 37.208 38.460 0.056 0.000 0.979 111 Y HN 0.149 nan 8.280 nan 0.000 0.521 112 S N -0.939 114.858 115.700 0.162 0.000 2.453 112 S HA -0.115 4.359 4.470 0.007 0.000 0.231 112 S C 2.116 176.714 174.600 -0.004 0.000 1.005 112 S CA 1.123 59.360 58.200 0.062 0.000 0.949 112 S CB -0.356 62.874 63.200 0.050 0.000 0.774 112 S HN 0.416 nan 8.310 nan 0.000 0.510 113 S N -0.025 115.636 115.700 -0.065 0.000 2.453 113 S HA 0.062 4.536 4.470 0.007 0.000 0.231 113 S C 0.464 174.801 174.600 -0.438 0.000 1.005 113 S CA 0.695 58.714 58.200 -0.301 0.000 0.949 113 S CB -0.254 62.660 63.200 -0.477 0.000 0.774 113 S HN 0.735 nan 8.310 nan 0.000 0.510 114 Y N 1.540 121.859 120.300 0.031 0.000 2.660 114 Y HA 0.381 4.935 4.550 0.007 0.000 0.254 114 Y C 0.792 176.698 175.900 0.009 0.000 1.176 114 Y CA -0.635 57.479 58.100 0.023 0.000 1.195 114 Y CB 0.244 38.728 38.460 0.039 0.000 1.190 114 Y HN 0.181 nan 8.280 nan 0.000 0.535 115 S N -1.915 113.839 115.700 0.089 0.000 2.638 115 S HA 0.388 4.863 4.470 0.007 0.000 0.274 115 S C 0.009 174.609 174.600 -0.000 0.000 1.157 115 S CA -0.914 57.308 58.200 0.037 0.000 0.826 115 S CB 1.514 64.732 63.200 0.029 0.000 1.139 115 S HN 0.107 nan 8.310 nan 0.000 0.474 116 N N 0.707 119.394 118.700 -0.022 0.000 2.356 116 N HA 0.190 4.934 4.740 0.007 0.000 0.178 116 N C 0.076 175.581 175.510 -0.007 0.000 1.075 116 N CA 0.804 53.841 53.050 -0.023 0.000 0.889 116 N CB 0.555 39.017 38.487 -0.042 0.000 0.999 116 N HN 0.889 nan 8.380 nan 0.000 0.464 117 S N -0.367 115.330 115.700 -0.005 0.000 2.567 117 S HA 0.636 5.110 4.470 0.007 0.000 0.270 117 S C -1.183 173.416 174.600 -0.001 0.000 1.152 117 S CA -0.904 57.316 58.200 0.034 0.000 0.835 117 S CB 1.494 64.753 63.200 0.099 0.000 1.115 117 S HN -0.004 nan 8.310 nan 0.000 0.459 118 I N 0.977 121.514 120.570 -0.054 0.000 2.730 118 I HA 0.855 5.029 4.170 0.007 0.000 0.298 118 I C -0.185 175.862 176.117 -0.117 0.000 1.089 118 I CA -0.976 60.174 61.300 -0.250 0.000 1.041 118 I CB 2.154 39.676 38.000 -0.796 0.000 1.235 118 I HN 1.067 nan 8.210 nan 0.000 0.423 119 A N 2.840 125.586 122.820 -0.123 0.000 2.572 119 A HA 0.900 5.224 4.320 0.007 0.000 0.295 119 A C -0.853 176.713 177.584 -0.030 0.000 1.072 119 A CA -0.551 51.418 52.037 -0.113 0.000 0.691 119 A CB 2.302 20.886 19.000 -0.693 0.000 1.291 119 A HN 0.620 nan 8.150 nan 0.000 0.404 120 T N -0.530 114.027 114.554 0.004 0.000 2.816 120 T HA 0.566 4.921 4.350 0.007 0.000 0.299 120 T C -1.677 173.007 174.700 -0.027 0.000 1.230 120 T CA -0.257 61.865 62.100 0.037 0.000 1.007 120 T CB 1.447 70.377 68.868 0.104 0.000 1.289 120 T HN 0.983 nan 8.240 nan 0.000 0.508 121 V N 3.775 123.738 119.914 0.081 0.000 2.350 121 V HA 0.364 4.488 4.120 0.007 0.000 0.276 121 V C -0.386 175.818 176.094 0.184 0.000 1.028 121 V CA -0.403 61.939 62.300 0.071 0.000 0.860 121 V CB 1.048 32.941 31.823 0.117 0.000 0.990 121 V HN 1.085 nan 8.190 nan 0.000 0.453 122 D N 3.006 123.430 120.400 0.039 0.000 2.812 122 D HA -0.192 4.452 4.640 0.007 0.000 0.237 122 D C 0.075 176.525 176.300 0.251 0.000 1.162 122 D CA 0.620 54.705 54.000 0.142 0.000 0.740 122 D CB -0.145 40.736 40.800 0.134 0.000 1.000 122 D HN 0.565 nan 8.370 nan 0.000 0.416 123 I N 0.588 121.210 120.570 0.088 0.000 2.872 123 I HA -0.133 4.042 4.170 0.007 0.000 0.291 123 I C 1.057 177.246 176.117 0.119 0.000 1.216 123 I CA 0.079 61.425 61.300 0.078 0.000 1.424 123 I CB 0.464 38.383 38.000 -0.133 0.000 1.351 123 I HN 0.136 nan 8.210 nan 0.000 0.592 124 H N 7.331 126.468 119.070 0.111 0.000 3.089 124 H HA 0.113 4.676 4.556 0.012 0.000 0.262 124 H C -0.594 174.754 175.328 0.034 0.000 1.160 124 H CA 0.322 56.432 56.048 0.104 0.000 1.482 124 H CB -0.156 29.701 29.762 0.158 0.000 1.511 124 H HN 0.568 nan 8.280 nan 0.000 0.483 125 D N 3.879 124.081 120.400 -0.331 0.000 7.496 125 D HA -0.179 4.466 4.640 0.007 0.000 0.252 125 D C 0.273 176.395 176.300 -0.296 0.000 2.088 125 D CA 0.545 54.332 54.000 -0.355 0.000 1.915 125 D CB 0.099 40.590 40.800 -0.514 0.000 0.793 125 D HN 0.866 nan 8.370 nan 0.000 0.499 126 E N 2.211 122.244 120.200 -0.279 0.000 2.516 126 E HA -0.172 4.182 4.350 0.007 0.000 0.199 126 E C 1.686 178.090 176.600 -0.327 0.000 1.069 126 E CA 0.464 56.690 56.400 -0.290 0.000 0.876 126 E CB 0.199 29.762 29.700 -0.228 0.000 0.843 126 E HN 0.289 nan 8.360 nan 0.000 0.530 127 K N 0.880 121.069 120.400 -0.351 0.000 2.127 127 K HA -0.169 4.155 4.320 0.007 0.000 0.208 127 K C 1.797 178.082 176.600 -0.525 0.000 1.047 127 K CA 1.801 57.857 56.287 -0.384 0.000 0.927 127 K CB -0.597 31.688 32.500 -0.358 0.000 0.716 127 K HN -0.061 nan 8.250 nan 0.000 0.450 128 T N 1.401 115.730 114.554 -0.376 0.000 2.881 128 T HA -0.054 4.300 4.350 0.007 0.000 0.270 128 T C 1.544 176.084 174.700 -0.266 0.000 1.068 128 T CA 1.338 63.296 62.100 -0.238 0.000 1.131 128 T CB -0.192 68.751 68.868 0.125 0.000 0.871 128 T HN 0.182 nan 8.240 nan 0.000 0.479 129 L N 1.671 122.623 121.223 -0.452 0.000 2.187 129 L HA -0.107 4.237 4.340 0.007 0.000 0.213 129 L C 2.745 179.538 176.870 -0.128 0.000 1.100 129 L CA 1.382 55.950 54.840 -0.453 0.000 0.765 129 L CB -0.892 40.858 42.059 -0.514 0.000 0.904 129 L HN 0.367 nan 8.230 nan 0.000 0.437 130 S N -1.446 114.105 115.700 -0.248 0.000 2.515 130 S HA -0.121 4.353 4.470 0.007 0.000 0.231 130 S C 1.603 176.190 174.600 -0.023 0.000 0.987 130 S CA 0.371 58.472 58.200 -0.164 0.000 0.936 130 S CB -0.425 62.630 63.200 -0.242 0.000 0.766 130 S HN 0.386 nan 8.310 nan 0.000 0.528 131 Y N 2.084 122.446 120.300 0.104 0.000 2.511 131 Y HA 0.435 4.988 4.550 0.006 0.000 0.279 131 Y C 1.403 177.380 175.900 0.129 0.000 1.157 131 Y CA -0.998 57.169 58.100 0.113 0.000 1.300 131 Y CB -0.642 37.899 38.460 0.135 0.000 1.052 131 Y HN 0.306 nan 8.280 nan 0.000 0.529 132 S N 1.200 117.078 115.700 0.297 0.000 2.525 132 S HA 0.179 4.653 4.470 0.007 0.000 0.278 132 S C 1.322 176.005 174.600 0.137 0.000 1.234 132 S CA -0.781 57.552 58.200 0.221 0.000 1.058 132 S CB 0.750 64.109 63.200 0.265 0.000 0.983 132 S HN 0.474 nan 8.310 nan 0.000 0.495 133 K N 3.096 123.550 120.400 0.089 0.000 2.167 133 K HA 0.023 4.347 4.320 0.007 0.000 0.203 133 K C 0.896 177.525 176.600 0.048 0.000 1.052 133 K CA 0.853 57.173 56.287 0.055 0.000 0.956 133 K CB -0.686 31.828 32.500 0.025 0.000 0.735 133 K HN 0.507 nan 8.250 nan 0.000 0.451 134 V N -0.043 119.900 119.914 0.048 0.000 2.997 134 V HA 0.292 4.416 4.120 0.007 0.000 0.311 134 V C -0.031 176.110 176.094 0.078 0.000 1.066 134 V CA -1.299 61.028 62.300 0.044 0.000 1.039 134 V CB 1.211 33.047 31.823 0.021 0.000 1.081 134 V HN 0.196 nan 8.190 nan 0.000 0.467 135 K N 2.067 122.516 120.400 0.082 0.000 2.453 135 K HA 0.126 4.450 4.320 0.007 0.000 0.280 135 K C -0.954 175.758 176.600 0.187 0.000 1.045 135 K CA 0.081 56.441 56.287 0.122 0.000 1.059 135 K CB 0.003 32.568 32.500 0.108 0.000 0.901 135 K HN 0.796 nan 8.250 nan 0.000 0.475 136 F N 4.056 124.012 119.950 0.010 0.000 2.382 136 F HA 0.225 4.755 4.527 0.005 0.000 0.361 136 F C -0.700 175.062 175.800 -0.063 0.000 1.109 136 F CA -0.944 57.035 58.000 -0.035 0.000 1.031 136 F CB 1.185 40.145 39.000 -0.066 0.000 1.234 136 F HN 0.441 nan 8.300 nan 0.000 0.445 137 S N 4.074 119.977 115.700 0.338 0.000 2.508 137 S HA 0.121 4.596 4.470 0.007 0.000 0.284 137 S C -0.797 173.742 174.600 -0.102 0.000 1.192 137 S CA -0.568 57.676 58.200 0.073 0.000 1.070 137 S CB 1.318 64.586 63.200 0.114 0.000 1.004 137 S HN 0.573 nan 8.310 nan 0.000 0.493 138 D N 3.004 123.278 120.400 -0.211 0.000 2.443 138 D HA 0.342 4.986 4.640 0.007 0.000 0.221 138 D C -0.340 175.660 176.300 -0.500 0.000 1.097 138 D CA -0.291 53.506 54.000 -0.339 0.000 0.865 138 D CB 0.205 40.809 40.800 -0.326 0.000 1.034 138 D HN 0.345 nan 8.370 nan 0.000 0.511 139 L N 3.174 124.135 121.223 -0.437 0.000 2.439 139 L HA 0.400 4.745 4.340 0.007 0.000 0.259 139 L C 0.379 176.914 176.870 -0.559 0.000 1.129 139 L CA -0.695 53.899 54.840 -0.410 0.000 0.803 139 L CB 0.902 42.823 42.059 -0.231 0.000 1.161 139 L HN 0.363 nan 8.230 nan 0.000 0.462 140 H N 0.291 119.343 119.070 -0.029 0.000 2.589 140 H HA 0.288 4.848 4.556 0.007 0.000 0.351 140 H C 0.018 175.325 175.328 -0.034 0.000 1.074 140 H CA -0.641 55.388 56.048 -0.032 0.000 1.203 140 H CB 2.177 31.917 29.762 -0.037 0.000 1.558 140 H HN 0.686 nan 8.280 nan 0.000 0.522 141 A N 2.857 125.726 122.820 0.081 0.000 2.251 141 A HA -0.069 4.255 4.320 0.007 0.000 0.209 141 A C 1.515 179.112 177.584 0.022 0.000 1.187 141 A CA 0.120 52.170 52.037 0.021 0.000 0.823 141 A CB -0.232 18.753 19.000 -0.025 0.000 0.846 141 A HN 0.581 nan 8.150 nan 0.000 0.486 142 N N 1.581 120.301 118.700 0.034 0.000 2.037 142 N HA -0.192 4.552 4.740 0.007 0.000 0.196 142 N C 0.939 176.456 175.510 0.011 0.000 1.034 142 N CA 2.012 55.064 53.050 0.004 0.000 0.861 142 N CB -0.378 38.091 38.487 -0.030 0.000 1.039 142 N HN 0.444 nan 8.380 nan 0.000 0.427 143 D N 0.031 120.436 120.400 0.009 0.000 2.144 143 D HA -0.014 4.631 4.640 0.007 0.000 0.199 143 D C 1.783 178.087 176.300 0.006 0.000 0.984 143 D CA 1.149 55.150 54.000 0.002 0.000 0.834 143 D CB -0.412 40.382 40.800 -0.009 0.000 0.955 143 D HN 0.312 nan 8.370 nan 0.000 0.465 144 A N 0.526 123.346 122.820 0.001 0.000 1.930 144 A HA -0.098 4.227 4.320 0.007 0.000 0.217 144 A C 2.318 179.936 177.584 0.057 0.000 1.175 144 A CA 0.755 52.794 52.037 0.005 0.000 0.627 144 A CB -0.596 18.393 19.000 -0.018 0.000 0.815 144 A HN 0.195 nan 8.150 nan 0.000 0.443 145 I N -0.504 120.110 120.570 0.073 0.000 2.315 145 I HA -0.177 3.998 4.170 0.007 0.000 0.248 145 I C 2.261 178.515 176.117 0.229 0.000 1.117 145 I CA 0.842 62.238 61.300 0.160 0.000 1.404 145 I CB -0.290 37.787 38.000 0.127 0.000 1.071 145 I HN 0.132 nan 8.210 nan 0.000 0.419 146 V N 0.744 120.731 119.914 0.123 0.000 2.343 146 V HA -0.251 3.873 4.120 0.007 0.000 0.247 146 V C 2.609 178.755 176.094 0.087 0.000 1.051 146 V CA 1.710 64.072 62.300 0.102 0.000 1.036 146 V CB -0.736 31.111 31.823 0.040 0.000 0.654 146 V HN 0.357 nan 8.190 nan 0.000 0.451 147 R N -1.236 119.299 120.500 0.058 0.000 2.096 147 R HA -0.236 4.108 4.340 0.007 0.000 0.240 147 R C 2.317 178.618 176.300 0.001 0.000 1.139 147 R CA 2.386 58.498 56.100 0.022 0.000 0.952 147 R CB -0.537 29.771 30.300 0.013 0.000 0.854 147 R HN 0.625 nan 8.270 nan 0.000 0.436 148 Y N -0.204 120.034 120.300 -0.102 0.000 2.114 148 Y HA -0.265 4.290 4.550 0.009 0.000 0.284 148 Y C 1.581 177.275 175.900 -0.343 0.000 1.143 148 Y CA 1.735 59.677 58.100 -0.263 0.000 1.135 148 Y CB -0.262 37.969 38.460 -0.382 0.000 0.980 148 Y HN 0.054 nan 8.280 nan 0.000 0.499 149 Y N 0.183 120.488 120.300 0.008 0.000 2.529 149 Y HA 0.024 4.578 4.550 0.006 0.000 0.290 149 Y C 2.021 177.844 175.900 -0.128 0.000 1.177 149 Y CA 0.454 58.500 58.100 -0.089 0.000 1.305 149 Y CB -0.196 38.250 38.460 -0.023 0.000 1.047 149 Y HN 0.040 nan 8.280 nan 0.000 0.522 150 K N 0.116 120.511 120.400 -0.009 0.000 2.211 150 K HA -0.129 4.195 4.320 0.007 0.000 0.204 150 K C 0.645 177.198 176.600 -0.079 0.000 1.047 150 K CA 1.056 57.324 56.287 -0.032 0.000 0.935 150 K CB -0.037 32.442 32.500 -0.036 0.000 0.728 150 K HN 0.292 nan 8.250 nan 0.000 0.452 151 N N 0.637 119.239 118.700 -0.162 0.000 2.320 151 N HA 0.060 4.804 4.740 0.007 0.000 0.237 151 N C -0.972 174.423 175.510 -0.192 0.000 1.129 151 N CA 0.169 53.114 53.050 -0.176 0.000 0.854 151 N CB 0.977 39.334 38.487 -0.218 0.000 1.083 151 N HN -0.131 nan 8.380 nan 0.000 0.504 152 V N 0.328 120.151 119.914 -0.152 0.000 2.769 152 V HA 0.174 4.299 4.120 0.007 0.000 0.312 152 V C -0.170 175.908 176.094 -0.028 0.000 1.061 152 V CA -1.059 61.164 62.300 -0.128 0.000 0.931 152 V CB 2.637 34.331 31.823 -0.216 0.000 1.010 152 V HN -0.038 nan 8.190 nan 0.000 0.433 153 D N 2.913 123.330 120.400 0.029 0.000 2.344 153 D HA 0.354 4.998 4.640 0.007 0.000 0.253 153 D C -0.725 175.664 176.300 0.150 0.000 1.255 153 D CA 0.443 54.492 54.000 0.082 0.000 0.894 153 D CB 0.797 41.660 40.800 0.104 0.000 1.067 153 D HN 0.243 nan 8.370 nan 0.000 0.492 154 V N 4.646 124.619 119.914 0.099 0.000 2.588 154 V HA 0.233 4.357 4.120 0.007 0.000 0.304 154 V C 0.531 176.654 176.094 0.049 0.000 1.042 154 V CA -0.715 61.658 62.300 0.121 0.000 0.877 154 V CB 2.106 33.969 31.823 0.067 0.000 0.996 154 V HN 0.457 nan 8.190 nan 0.000 0.425 155 D N 1.715 122.150 120.400 0.058 0.000 2.369 155 D HA 0.124 4.768 4.640 0.007 0.000 0.231 155 D C -0.445 175.684 176.300 -0.284 0.000 0.967 155 D CA 1.484 55.423 54.000 -0.101 0.000 0.905 155 D CB 0.512 41.301 40.800 -0.019 0.000 1.044 155 D HN 0.513 nan 8.370 nan 0.000 0.487 156 Y N -0.077 120.294 120.300 0.119 0.000 2.477 156 Y HA 0.386 4.940 4.550 0.007 0.000 0.347 156 Y C -0.200 175.713 175.900 0.022 0.000 0.981 156 Y CA -1.005 57.168 58.100 0.121 0.000 1.033 156 Y CB 2.124 40.747 38.460 0.272 0.000 1.245 156 Y HN -0.393 nan 8.280 nan 0.000 0.455 157 V N 3.821 123.825 119.914 0.149 0.000 2.481 157 V HA 0.591 4.715 4.120 0.007 0.000 0.286 157 V C -0.524 175.502 176.094 -0.113 0.000 1.042 157 V CA -0.741 61.558 62.300 -0.001 0.000 0.928 157 V CB 1.333 33.144 31.823 -0.020 0.000 0.986 157 V HN 0.523 nan 8.190 nan 0.000 0.462 158 V N 3.075 122.849 119.914 -0.233 0.000 2.638 158 V HA 0.466 4.590 4.120 0.007 0.000 0.306 158 V C -0.063 175.908 176.094 -0.206 0.000 1.052 158 V CA -0.438 61.593 62.300 -0.448 0.000 0.885 158 V CB 2.140 33.586 31.823 -0.628 0.000 0.999 158 V HN 0.861 nan 8.190 nan 0.000 0.424 159 S N 4.799 120.432 115.700 -0.110 0.000 2.508 159 S HA 0.500 4.974 4.470 0.007 0.000 0.284 159 S C -1.703 172.916 174.600 0.031 0.000 1.192 159 S CA -1.502 56.690 58.200 -0.013 0.000 1.070 159 S CB 1.702 64.922 63.200 0.034 0.000 1.004 159 S HN 0.612 nan 8.310 nan 0.000 0.493 160 P HA 0.124 nan 4.420 nan 0.000 0.229 160 P C -0.627 176.721 177.300 0.080 0.000 1.160 160 P CA 0.744 63.868 63.100 0.040 0.000 0.777 160 P CB -0.098 31.612 31.700 0.016 0.000 0.814 161 D N -2.452 117.994 120.400 0.076 0.000 2.626 161 D HA 0.131 4.775 4.640 0.007 0.000 0.278 161 D C -0.504 175.772 176.300 -0.039 0.000 1.211 161 D CA -0.774 53.270 54.000 0.073 0.000 0.903 161 D CB -0.325 40.495 40.800 0.032 0.000 1.408 161 D HN -0.263 nan 8.370 nan 0.000 0.454 162 D N -1.462 118.846 120.400 -0.153 0.000 2.400 162 D HA 0.223 4.867 4.640 0.007 0.000 0.243 162 D C 1.090 177.128 176.300 -0.438 0.000 1.184 162 D CA -0.175 53.435 54.000 -0.650 0.000 0.853 162 D CB -0.182 40.302 40.800 -0.527 0.000 0.944 162 D HN 0.536 nan 8.370 nan 0.000 0.501 163 G N -0.766 107.887 108.800 -0.247 0.000 2.727 163 G HA2 0.175 4.139 3.960 0.007 0.000 0.207 163 G HA3 0.175 4.139 3.960 0.007 0.000 0.207 163 G C 1.251 176.067 174.900 -0.140 0.000 1.060 163 G CA -0.174 44.827 45.100 -0.165 0.000 0.814 163 G HN 0.340 nan 8.290 nan 0.000 0.576 164 G N 0.947 109.678 108.800 -0.116 0.000 3.379 164 G HA2 0.284 4.248 3.960 0.007 0.000 0.253 164 G HA3 0.284 4.248 3.960 0.007 0.000 0.253 164 G C 1.296 176.136 174.900 -0.101 0.000 1.262 164 G CA -0.191 44.858 45.100 -0.085 0.000 0.959 164 G HN 0.331 nan 8.290 nan 0.000 0.524 165 L N 0.209 121.350 121.223 -0.137 0.000 2.005 165 L HA -0.072 4.272 4.340 0.007 0.000 0.207 165 L C 3.259 180.063 176.870 -0.110 0.000 1.072 165 L CA 1.301 56.075 54.840 -0.110 0.000 0.744 165 L CB -0.618 41.350 42.059 -0.152 0.000 0.895 165 L HN 0.312 nan 8.230 nan 0.000 0.433 166 A N 0.289 123.038 122.820 -0.119 0.000 1.908 166 A HA -0.268 4.056 4.320 0.007 0.000 0.218 166 A C 2.471 179.959 177.584 -0.160 0.000 1.181 166 A CA 2.006 53.965 52.037 -0.132 0.000 0.627 166 A CB -0.676 18.246 19.000 -0.130 0.000 0.818 166 A HN 0.358 nan 8.150 nan 0.000 0.445 167 R N -0.530 119.880 120.500 -0.150 0.000 2.073 167 R HA -0.100 4.244 4.340 0.007 0.000 0.234 167 R C 1.927 178.138 176.300 -0.148 0.000 1.134 167 R CA 1.839 57.851 56.100 -0.147 0.000 0.952 167 R CB -0.412 29.823 30.300 -0.108 0.000 0.850 167 R HN 0.304 nan 8.270 nan 0.000 0.433 168 V N 0.982 120.807 119.914 -0.149 0.000 2.427 168 V HA -0.179 3.946 4.120 0.007 0.000 0.248 168 V C 2.424 178.330 176.094 -0.314 0.000 1.051 168 V CA 1.773 63.971 62.300 -0.171 0.000 1.048 168 V CB -0.425 31.332 31.823 -0.110 0.000 0.666 168 V HN 0.547 nan 8.190 nan 0.000 0.456 169 A N -0.029 122.545 122.820 -0.410 0.000 1.930 169 A HA -0.273 4.052 4.320 0.007 0.000 0.217 169 A C 2.033 179.439 177.584 -0.296 0.000 1.175 169 A CA 2.124 53.805 52.037 -0.594 0.000 0.627 169 A CB -0.572 18.198 19.000 -0.384 0.000 0.815 169 A HN 0.605 nan 8.150 nan 0.000 0.443 170 D N -0.343 119.936 120.400 -0.201 0.000 2.123 170 D HA -0.073 4.572 4.640 0.007 0.000 0.200 170 D C 1.731 177.966 176.300 -0.108 0.000 0.976 170 D CA 1.186 55.105 54.000 -0.136 0.000 0.831 170 D CB -0.186 40.530 40.800 -0.139 0.000 0.974 170 D HN 0.445 nan 8.370 nan 0.000 0.469 171 I N 0.430 120.931 120.570 -0.114 0.000 2.226 171 I HA -0.256 3.918 4.170 0.007 0.000 0.245 171 I C 2.458 178.537 176.117 -0.064 0.000 1.100 171 I CA 1.317 62.571 61.300 -0.076 0.000 1.374 171 I CB -0.352 37.601 38.000 -0.077 0.000 1.057 171 I HN 0.128 nan 8.210 nan 0.000 0.413 172 S N 1.262 116.909 115.700 -0.087 0.000 2.368 172 S HA -0.131 4.344 4.470 0.007 0.000 0.224 172 S C 2.259 176.854 174.600 -0.008 0.000 1.029 172 S CA 0.814 58.996 58.200 -0.031 0.000 0.988 172 S CB -0.640 62.571 63.200 0.018 0.000 0.838 172 S HN 0.396 nan 8.310 nan 0.000 0.462 173 A N 2.397 125.199 122.820 -0.031 0.000 1.908 173 A HA -0.077 4.247 4.320 0.007 0.000 0.218 173 A C 2.253 179.831 177.584 -0.009 0.000 1.181 173 A CA 1.702 53.734 52.037 -0.008 0.000 0.627 173 A CB -0.626 18.361 19.000 -0.022 0.000 0.818 173 A HN 0.608 nan 8.150 nan 0.000 0.445 174 K N -0.652 119.736 120.400 -0.020 0.000 2.288 174 K HA 0.132 4.457 4.320 0.007 0.000 0.201 174 K C 1.405 178.003 176.600 -0.004 0.000 1.048 174 K CA 0.756 57.035 56.287 -0.012 0.000 0.956 174 K CB -0.168 32.323 32.500 -0.016 0.000 0.746 174 K HN 0.447 nan 8.250 nan 0.000 0.461 175 L N -0.393 120.828 121.223 -0.002 0.000 2.558 175 L HA 0.116 4.460 4.340 0.007 0.000 0.225 175 L C 0.878 177.748 176.870 -0.000 0.000 1.128 175 L CA 0.189 55.031 54.840 0.003 0.000 0.868 175 L CB 0.084 42.146 42.059 0.006 0.000 1.006 175 L HN 0.373 nan 8.230 nan 0.000 0.454 176 G N 0.768 109.570 108.800 0.002 0.000 2.198 176 G HA2 -0.226 3.738 3.960 0.007 0.000 0.257 176 G HA3 -0.226 3.738 3.960 0.007 0.000 0.257 176 G C 0.039 174.938 174.900 -0.001 0.000 1.042 176 G CA 0.085 45.187 45.100 0.002 0.000 0.791 176 G HN 0.184 nan 8.290 nan 0.000 0.502 177 K N -0.263 120.143 120.400 0.010 0.000 2.295 177 K HA 0.522 4.846 4.320 0.007 0.000 0.239 177 K C 0.663 177.296 176.600 0.056 0.000 0.991 177 K CA -0.819 55.465 56.287 -0.004 0.000 0.845 177 K CB 1.588 34.081 32.500 -0.011 0.000 1.197 177 K HN 0.247 nan 8.250 nan 0.000 0.441 178 K N 1.494 121.902 120.400 0.014 0.000 2.120 178 K HA 0.153 4.477 4.320 0.007 0.000 0.245 178 K C 0.237 177.049 176.600 0.353 0.000 1.024 178 K CA -0.306 56.071 56.287 0.150 0.000 0.906 178 K CB 0.431 32.999 32.500 0.114 0.000 1.051 178 K HN 0.717 nan 8.250 nan 0.000 0.491 179 H N -0.837 118.422 119.070 0.315 0.000 3.008 179 H HA 0.517 5.077 4.556 0.007 0.000 0.354 179 H C -1.164 174.360 175.328 0.326 0.000 1.252 179 H CA -1.010 55.196 56.048 0.264 0.000 1.117 179 H CB 1.202 31.025 29.762 0.102 0.000 1.857 179 H HN 0.595 nan 8.280 nan 0.000 0.547 180 F N 0.076 120.104 119.950 0.130 0.000 2.779 180 F HA 0.707 5.239 4.527 0.007 0.000 0.316 180 F C -1.980 173.903 175.800 0.138 0.000 1.164 180 F CA -1.416 56.575 58.000 -0.016 0.000 0.924 180 F CB 1.385 40.255 39.000 -0.216 0.000 1.348 180 F HN 0.519 nan 8.300 nan 0.000 0.467 181 F N 0.076 120.145 119.950 0.198 0.000 2.611 181 F HA 0.871 5.402 4.527 0.007 0.000 0.324 181 F C -1.575 174.341 175.800 0.193 0.000 1.061 181 F CA -1.903 56.143 58.000 0.076 0.000 0.954 181 F CB 1.436 40.470 39.000 0.057 0.000 1.301 181 F HN 0.460 nan 8.300 nan 0.000 0.482 182 I N 1.713 122.496 120.570 0.355 0.000 2.339 182 I HA 0.250 4.424 4.170 0.007 0.000 0.290 182 I C -0.517 175.800 176.117 0.334 0.000 0.994 182 I CA -0.533 60.911 61.300 0.239 0.000 1.191 182 I CB 1.610 39.712 38.000 0.170 0.000 1.343 182 I HN 0.718 nan 8.210 nan 0.000 0.458 183 E N 8.108 128.460 120.200 0.254 0.000 2.115 183 E HA 0.207 4.561 4.350 0.007 0.000 0.282 183 E C -0.853 175.823 176.600 0.126 0.000 0.987 183 E CA -0.605 55.942 56.400 0.245 0.000 0.797 183 E CB 1.056 30.910 29.700 0.258 0.000 1.086 183 E HN 0.435 nan 8.360 nan 0.000 0.397 184 K N 4.499 124.962 120.400 0.105 0.000 2.244 184 K HA 0.318 4.642 4.320 0.007 0.000 0.260 184 K C -1.028 175.604 176.600 0.054 0.000 0.951 184 K CA -0.711 55.615 56.287 0.066 0.000 0.826 184 K CB 0.865 33.398 32.500 0.055 0.000 1.108 184 K HN 0.246 nan 8.250 nan 0.000 0.433 185 K N 3.094 123.519 120.400 0.041 0.000 2.477 185 K HA 0.374 4.698 4.320 0.007 0.000 0.255 185 K C -0.968 175.646 176.600 0.024 0.000 0.952 185 K CA -0.851 55.456 56.287 0.034 0.000 0.826 185 K CB 2.052 34.573 32.500 0.035 0.000 1.331 185 K HN 0.601 nan 8.250 nan 0.000 0.437 186 R N 1.353 121.865 120.500 0.020 0.000 2.294 186 R HA 0.540 4.884 4.340 0.007 0.000 0.319 186 R C -0.373 175.936 176.300 0.014 0.000 0.984 186 R CA -0.381 55.728 56.100 0.015 0.000 0.861 186 R CB 0.735 31.042 30.300 0.013 0.000 1.104 186 R HN 0.491 nan 8.270 nan 0.000 0.451 187 I N 4.192 124.769 120.570 0.012 0.000 2.466 187 I HA 0.148 4.322 4.170 0.007 0.000 0.279 187 I C -0.803 175.319 176.117 0.009 0.000 1.033 187 I CA -0.534 60.773 61.300 0.011 0.000 1.123 187 I CB 1.683 39.690 38.000 0.011 0.000 1.237 187 I HN 0.666 nan 8.210 nan 0.000 0.460 188 D N 5.245 125.650 120.400 0.008 0.000 2.760 188 D HA -0.184 4.461 4.640 0.007 0.000 0.244 188 D C 0.275 176.578 176.300 0.006 0.000 1.123 188 D CA 1.059 55.063 54.000 0.007 0.000 0.719 188 D CB -0.613 40.191 40.800 0.006 0.000 1.045 188 D HN 0.793 nan 8.370 nan 0.000 0.426 189 D N -2.198 118.206 120.400 0.006 0.000 2.332 189 D HA -0.227 4.417 4.640 0.007 0.000 0.166 189 D C 0.523 176.827 176.300 0.005 0.000 1.574 189 D CA 1.765 55.768 54.000 0.005 0.000 1.598 189 D CB -0.689 40.113 40.800 0.004 0.000 1.354 189 D HN 0.555 nan 8.370 nan 0.000 0.481 190 R N 0.848 121.351 120.500 0.006 0.000 2.404 190 R HA 0.607 4.952 4.340 0.007 0.000 0.291 190 R C -0.097 176.208 176.300 0.007 0.000 1.025 190 R CA -0.209 55.894 56.100 0.005 0.000 0.991 190 R CB 0.927 31.229 30.300 0.004 0.000 1.053 190 R HN -0.072 nan 8.270 nan 0.000 0.479 191 T N 1.725 116.283 114.554 0.007 0.000 2.845 191 T HA 0.333 4.687 4.350 0.007 0.000 0.288 191 T C -0.146 174.559 174.700 0.009 0.000 0.980 191 T CA -0.508 61.597 62.100 0.010 0.000 1.071 191 T CB 1.454 70.328 68.868 0.010 0.000 0.941 191 T HN 0.170 nan 8.240 nan 0.000 0.487 192 V N 3.275 123.196 119.914 0.012 0.000 2.604 192 V HA 0.561 4.685 4.120 0.007 0.000 0.305 192 V C -0.838 175.266 176.094 0.017 0.000 1.043 192 V CA -0.915 61.392 62.300 0.011 0.000 0.888 192 V CB 2.063 33.892 31.823 0.010 0.000 0.995 192 V HN 0.880 nan 8.190 nan 0.000 0.429 193 E N 4.627 124.834 120.200 0.011 0.000 2.272 193 E HA 0.702 5.056 4.350 0.007 0.000 0.269 193 E C -1.111 175.487 176.600 -0.002 0.000 0.877 193 E CA -0.587 55.823 56.400 0.016 0.000 0.755 193 E CB 2.037 31.748 29.700 0.019 0.000 1.192 193 E HN 0.395 nan 8.360 nan 0.000 0.422 194 M N 1.656 121.256 119.600 -0.001 0.000 2.393 194 M HA 0.423 4.907 4.480 0.007 0.000 0.316 194 M C -0.599 175.651 176.300 -0.083 0.000 1.087 194 M CA -0.675 54.598 55.300 -0.046 0.000 0.937 194 M CB 1.863 34.439 32.600 -0.040 0.000 1.668 194 M HN 0.341 nan 8.290 nan 0.000 0.438 195 K N 1.795 122.106 120.400 -0.147 0.000 2.201 195 K HA 0.559 4.883 4.320 0.007 0.000 0.278 195 K C -0.701 175.703 176.600 -0.326 0.000 1.027 195 K CA -0.465 55.690 56.287 -0.221 0.000 0.909 195 K CB 1.810 34.085 32.500 -0.375 0.000 1.062 195 K HN 0.552 nan 8.250 nan 0.000 0.465 196 V N 4.469 124.106 119.914 -0.462 0.000 2.482 196 V HA 0.438 4.562 4.120 0.007 0.000 0.295 196 V C -2.558 173.294 176.094 -0.402 0.000 1.026 196 V CA -2.267 59.719 62.300 -0.523 0.000 0.856 196 V CB 1.590 33.020 31.823 -0.654 0.000 1.001 196 V HN 0.619 nan 8.190 nan 0.000 0.424 197 P HA 0.123 nan 4.420 nan 0.000 0.272 197 P C -0.399 176.706 177.300 -0.325 0.000 1.254 197 P CA -0.189 62.774 63.100 -0.229 0.000 0.795 197 P CB 0.573 32.177 31.700 -0.161 0.000 1.022 198 N N 0.249 118.783 118.700 -0.278 0.000 3.178 198 N HA 0.093 4.837 4.740 0.007 0.000 0.300 198 N C -0.617 174.668 175.510 -0.375 0.000 1.242 198 N CA -0.069 52.791 53.050 -0.315 0.000 1.192 198 N CB -1.188 37.174 38.487 -0.208 0.000 1.463 198 N HN 0.027 nan 8.380 nan 0.000 0.539 199 V N 1.320 120.872 119.914 -0.604 0.000 2.655 199 V HA -0.058 4.066 4.120 0.007 0.000 0.300 199 V C 0.660 176.434 176.094 -0.534 0.000 1.044 199 V CA -0.362 61.546 62.300 -0.653 0.000 1.095 199 V CB 0.758 31.851 31.823 -1.217 0.000 0.952 199 V HN 0.457 nan 8.190 nan 0.000 0.485 200 D N 3.615 123.829 120.400 -0.309 0.000 2.338 200 D HA 0.136 4.780 4.640 0.007 0.000 0.255 200 D C 0.719 176.920 176.300 -0.165 0.000 1.237 200 D CA -0.171 53.713 54.000 -0.194 0.000 0.883 200 D CB 1.405 42.151 40.800 -0.089 0.000 1.087 200 D HN 0.354 nan 8.370 nan 0.000 0.485 201 V N 1.783 121.597 119.914 -0.165 0.000 3.647 201 V HA 0.193 4.317 4.120 0.007 0.000 0.279 201 V C 0.803 176.903 176.094 0.010 0.000 1.314 201 V CA -0.624 61.639 62.300 -0.062 0.000 1.125 201 V CB -0.973 30.818 31.823 -0.054 0.000 0.907 201 V HN 0.371 nan 8.190 nan 0.000 0.434 202 N N 2.801 121.496 118.700 -0.009 0.000 2.417 202 N HA 0.261 5.005 4.740 0.007 0.000 0.272 202 N C 1.354 176.882 175.510 0.030 0.000 1.304 202 N CA 1.490 54.544 53.050 0.005 0.000 0.906 202 N CB 0.093 38.576 38.487 -0.007 0.000 1.135 202 N HN 0.792 nan 8.380 nan 0.000 0.483 203 G N 2.123 110.943 108.800 0.034 0.000 2.143 203 G HA2 -0.241 3.724 3.960 0.007 0.000 0.248 203 G HA3 -0.241 3.724 3.960 0.007 0.000 0.248 203 G C -0.086 174.853 174.900 0.066 0.000 0.991 203 G CA 0.144 45.269 45.100 0.041 0.000 0.689 203 G HN 0.559 nan 8.290 nan 0.000 0.522 204 K N 0.173 120.628 120.400 0.093 0.000 2.118 204 K HA 0.545 4.869 4.320 0.007 0.000 0.254 204 K C 0.298 176.983 176.600 0.141 0.000 0.961 204 K CA -0.572 55.804 56.287 0.149 0.000 0.876 204 K CB 1.350 34.005 32.500 0.259 0.000 1.077 204 K HN 0.287 nan 8.250 nan 0.000 0.440 205 K N 2.257 122.754 120.400 0.161 0.000 2.240 205 K HA 0.452 4.776 4.320 0.007 0.000 0.271 205 K C -0.413 176.317 176.600 0.217 0.000 1.018 205 K CA -0.405 55.975 56.287 0.156 0.000 0.874 205 K CB 0.855 33.471 32.500 0.194 0.000 1.098 205 K HN 0.300 nan 8.250 nan 0.000 0.458 206 L N 3.939 125.265 121.223 0.171 0.000 2.362 206 L HA 0.446 4.790 4.340 0.007 0.000 0.275 206 L C -0.911 176.069 176.870 0.183 0.000 0.998 206 L CA -1.257 53.694 54.840 0.184 0.000 0.820 206 L CB 1.342 43.488 42.059 0.144 0.000 1.270 206 L HN 0.393 nan 8.230 nan 0.000 0.415 207 L N 4.984 126.283 121.223 0.127 0.000 2.262 207 L HA 0.540 4.885 4.340 0.007 0.000 0.288 207 L C -0.569 176.265 176.870 -0.059 0.000 1.035 207 L CA 0.129 54.983 54.840 0.023 0.000 0.820 207 L CB 0.724 42.644 42.059 -0.232 0.000 1.204 207 L HN 0.393 nan 8.230 nan 0.000 0.424 208 I N 5.828 126.379 120.570 -0.031 0.000 2.331 208 I HA 0.427 4.601 4.170 0.007 0.000 0.292 208 I C -0.593 175.490 176.117 -0.056 0.000 0.998 208 I CA -0.671 60.594 61.300 -0.059 0.000 1.267 208 I CB 1.527 39.508 38.000 -0.032 0.000 1.386 208 I HN 0.312 nan 8.210 nan 0.000 0.476 209 V N 5.143 125.015 119.914 -0.071 0.000 2.588 209 V HA 0.513 4.637 4.120 0.007 0.000 0.304 209 V C -0.617 175.450 176.094 -0.046 0.000 1.042 209 V CA -0.526 61.739 62.300 -0.060 0.000 0.877 209 V CB 2.082 33.858 31.823 -0.079 0.000 0.996 209 V HN 0.650 nan 8.190 nan 0.000 0.425 210 D N 1.187 121.564 120.400 -0.037 0.000 2.592 210 D HA 0.337 4.981 4.640 0.007 0.000 0.263 210 D C 0.170 176.454 176.300 -0.025 0.000 1.132 210 D CA -0.314 53.671 54.000 -0.024 0.000 0.996 210 D CB 2.587 43.375 40.800 -0.020 0.000 1.442 210 D HN 0.609 nan 8.370 nan 0.000 0.486 211 D N 0.041 120.452 120.400 0.018 0.000 2.149 211 D HA 0.037 4.681 4.640 0.007 0.000 0.206 211 D C 0.682 177.002 176.300 0.033 0.000 0.967 211 D CA 0.922 54.948 54.000 0.043 0.000 0.848 211 D CB 0.422 41.318 40.800 0.160 0.000 0.998 211 D HN 0.364 nan 8.370 nan 0.000 0.474 212 I N 0.208 120.798 120.570 0.033 0.000 2.608 212 I HA 0.355 4.529 4.170 0.007 0.000 0.295 212 I C -0.666 175.361 176.117 -0.150 0.000 1.049 212 I CA -0.965 60.300 61.300 -0.057 0.000 1.063 212 I CB 2.928 40.911 38.000 -0.029 0.000 1.248 212 I HN -0.201 nan 8.210 nan 0.000 0.424 213 I N 4.394 124.791 120.570 -0.287 0.000 2.382 213 I HA 0.255 4.429 4.170 0.007 0.000 0.285 213 I C 0.554 176.456 176.117 -0.359 0.000 1.007 213 I CA 0.209 61.316 61.300 -0.320 0.000 1.142 213 I CB 1.827 39.563 38.000 -0.441 0.000 1.289 213 I HN 0.651 nan 8.210 nan 0.000 0.453 214 S N 3.028 118.606 115.700 -0.203 0.000 2.755 214 S HA -0.027 4.448 4.470 0.007 0.000 0.165 214 S C 1.876 176.436 174.600 -0.067 0.000 0.723 214 S CA 1.092 59.204 58.200 -0.146 0.000 0.867 214 S CB 0.005 63.142 63.200 -0.106 0.000 0.740 214 S HN 0.742 nan 8.310 nan 0.000 0.568 215 T N -1.569 112.962 114.554 -0.038 0.000 3.055 215 T HA 0.291 4.645 4.350 0.007 0.000 0.265 215 T C 1.549 176.255 174.700 0.009 0.000 1.111 215 T CA 1.347 63.446 62.100 -0.002 0.000 1.118 215 T CB -0.371 68.494 68.868 -0.006 0.000 0.909 215 T HN 1.248 nan 8.240 nan 0.000 0.501 216 G N 0.422 109.214 108.800 -0.012 0.000 2.184 216 G HA2 -0.255 3.709 3.960 0.007 0.000 0.264 216 G HA3 -0.255 3.709 3.960 0.007 0.000 0.264 216 G C 1.225 176.124 174.900 -0.002 0.000 0.975 216 G CA 0.222 45.322 45.100 -0.000 0.000 0.642 216 G HN 0.952 nan 8.290 nan 0.000 0.536 217 G N -0.134 108.663 108.800 -0.005 0.000 2.476 217 G HA2 -0.140 3.825 3.960 0.007 0.000 0.218 217 G HA3 -0.140 3.825 3.960 0.007 0.000 0.218 217 G C 1.691 176.590 174.900 -0.002 0.000 1.164 217 G CA 2.387 47.486 45.100 -0.002 0.000 0.768 217 G HN 0.679 nan 8.290 nan 0.000 0.560 218 T N 1.063 115.613 114.554 -0.005 0.000 2.708 218 T HA -0.008 4.346 4.350 0.007 0.000 0.266 218 T C 2.350 177.052 174.700 0.003 0.000 1.037 218 T CA 0.930 63.031 62.100 0.001 0.000 1.146 218 T CB -0.119 68.749 68.868 -0.001 0.000 0.865 218 T HN 0.190 nan 8.240 nan 0.000 0.435 219 I N 0.974 121.542 120.570 -0.004 0.000 2.439 219 I HA -0.080 4.094 4.170 0.007 0.000 0.251 219 I C 2.871 178.987 176.117 -0.002 0.000 1.139 219 I CA 0.770 62.067 61.300 -0.004 0.000 1.438 219 I CB -0.550 37.442 38.000 -0.012 0.000 1.085 219 I HN 0.200 nan 8.210 nan 0.000 0.427 220 A N 0.966 123.785 122.820 -0.002 0.000 1.902 220 A HA -0.263 4.061 4.320 0.007 0.000 0.217 220 A C 2.271 179.856 177.584 0.002 0.000 1.181 220 A CA 1.889 53.925 52.037 -0.002 0.000 0.623 220 A CB -0.394 18.605 19.000 -0.000 0.000 0.818 220 A HN 0.214 nan 8.150 nan 0.000 0.443 221 K N 0.967 121.371 120.400 0.006 0.000 2.002 221 K HA -0.123 4.202 4.320 0.007 0.000 0.209 221 K C 2.307 178.915 176.600 0.015 0.000 1.048 221 K CA 2.210 58.503 56.287 0.010 0.000 0.930 221 K CB -0.562 31.945 32.500 0.012 0.000 0.714 221 K HN 0.547 nan 8.250 nan 0.000 0.438 222 S N -0.596 115.116 115.700 0.019 0.000 2.382 222 S HA -0.108 4.366 4.470 0.007 0.000 0.228 222 S C 2.133 176.749 174.600 0.025 0.000 1.027 222 S CA 1.469 59.687 58.200 0.030 0.000 0.991 222 S CB -0.582 62.639 63.200 0.035 0.000 0.823 222 S HN 0.248 nan 8.310 nan 0.000 0.469 223 S N 1.936 117.643 115.700 0.013 0.000 2.368 223 S HA 0.042 4.517 4.470 0.007 0.000 0.225 223 S C 2.152 176.755 174.600 0.006 0.000 1.030 223 S CA 1.128 59.332 58.200 0.006 0.000 0.999 223 S CB -1.161 62.035 63.200 -0.007 0.000 0.844 223 S HN 0.769 nan 8.310 nan 0.000 0.459 224 G N 1.706 110.508 108.800 0.005 0.000 2.418 224 G HA2 -0.158 3.806 3.960 0.007 0.000 0.217 224 G HA3 -0.158 3.806 3.960 0.007 0.000 0.217 224 G C 1.411 176.314 174.900 0.006 0.000 1.158 224 G CA 0.910 46.011 45.100 0.003 0.000 0.771 224 G HN 0.440 nan 8.290 nan 0.000 0.545 225 L N 0.304 121.534 121.223 0.013 0.000 2.046 225 L HA 0.057 4.402 4.340 0.007 0.000 0.208 225 L C 2.625 179.504 176.870 0.015 0.000 1.077 225 L CA 1.527 56.375 54.840 0.013 0.000 0.747 225 L CB -0.322 41.750 42.059 0.022 0.000 0.896 225 L HN 0.208 nan 8.230 nan 0.000 0.432 226 L N -0.996 120.243 121.223 0.028 0.000 2.072 226 L HA -0.119 4.225 4.340 0.007 0.000 0.205 226 L C 2.751 179.632 176.870 0.019 0.000 1.079 226 L CA 1.008 55.870 54.840 0.037 0.000 0.752 226 L CB -0.519 41.581 42.059 0.069 0.000 0.906 226 L HN 0.241 nan 8.230 nan 0.000 0.436 227 R N 0.887 121.392 120.500 0.009 0.000 2.091 227 R HA -0.238 4.106 4.340 0.007 0.000 0.238 227 R C 2.128 178.428 176.300 -0.001 0.000 1.136 227 R CA 1.768 57.868 56.100 0.000 0.000 0.959 227 R CB -0.378 29.919 30.300 -0.006 0.000 0.856 227 R HN 0.267 nan 8.270 nan 0.000 0.437 228 E N 0.422 120.621 120.200 -0.001 0.000 2.118 228 E HA -0.153 4.201 4.350 0.007 0.000 0.195 228 E C 0.935 177.531 176.600 -0.008 0.000 0.992 228 E CA 1.491 57.889 56.400 -0.004 0.000 0.804 228 E CB 0.041 29.739 29.700 -0.004 0.000 0.741 228 E HN 0.143 nan 8.360 nan 0.000 0.458 229 K N -0.981 119.413 120.400 -0.009 0.000 2.487 229 K HA 0.160 4.484 4.320 0.007 0.000 0.192 229 K C 0.891 177.482 176.600 -0.015 0.000 1.027 229 K CA 0.717 56.992 56.287 -0.019 0.000 1.054 229 K CB 0.619 33.099 32.500 -0.033 0.000 0.824 229 K HN 0.305 nan 8.250 nan 0.000 0.510 230 G N 0.922 109.719 108.800 -0.005 0.000 2.148 230 G HA2 -0.230 3.734 3.960 0.007 0.000 0.203 230 G HA3 -0.230 3.734 3.960 0.007 0.000 0.203 230 G C 0.256 175.162 174.900 0.010 0.000 0.993 230 G CA -0.087 45.013 45.100 0.000 0.000 0.661 230 G HN 0.440 nan 8.290 nan 0.000 0.518 231 A N 0.656 123.485 122.820 0.016 0.000 2.567 231 A HA 0.557 4.881 4.320 0.007 0.000 0.240 231 A C 1.743 179.335 177.584 0.013 0.000 1.053 231 A CA 1.504 53.558 52.037 0.029 0.000 0.755 231 A CB 0.259 19.280 19.000 0.035 0.000 0.978 231 A HN 1.760 nan 8.150 nan 0.000 0.507 232 S N 1.777 117.489 115.700 0.020 0.000 2.439 232 S HA 0.140 4.614 4.470 0.007 0.000 0.224 232 S C 0.668 175.254 174.600 -0.025 0.000 1.029 232 S CA 0.731 58.936 58.200 0.008 0.000 0.946 232 S CB 0.074 63.290 63.200 0.026 0.000 0.797 232 S HN 0.679 nan 8.310 nan 0.000 0.504 233 K N 0.303 120.671 120.400 -0.054 0.000 2.523 233 K HA 0.558 4.883 4.320 0.007 0.000 0.257 233 K C -1.823 174.625 176.600 -0.254 0.000 0.932 233 K CA -0.418 55.760 56.287 -0.183 0.000 0.812 233 K CB 2.288 34.645 32.500 -0.238 0.000 1.326 233 K HN 0.177 nan 8.250 nan 0.000 0.433 234 I N 3.174 123.544 120.570 -0.333 0.000 2.439 234 I HA 0.311 4.485 4.170 0.007 0.000 0.285 234 I C -1.195 174.725 176.117 -0.329 0.000 1.021 234 I CA -0.912 60.240 61.300 -0.247 0.000 1.091 234 I CB 1.052 38.996 38.000 -0.094 0.000 1.242 234 I HN 0.439 nan 8.210 nan 0.000 0.439 235 Y N 5.212 125.569 120.300 0.095 0.000 2.330 235 Y HA 0.532 5.086 4.550 0.007 0.000 0.336 235 Y C 0.078 176.024 175.900 0.077 0.000 1.036 235 Y CA -0.994 57.199 58.100 0.154 0.000 1.125 235 Y CB 1.537 40.178 38.460 0.302 0.000 1.194 235 Y HN 0.158 nan 8.280 nan 0.000 0.469 236 V N 3.123 123.158 119.914 0.202 0.000 2.384 236 V HA 0.507 4.631 4.120 0.007 0.000 0.287 236 V C -0.382 175.788 176.094 0.127 0.000 1.020 236 V CA -0.428 61.929 62.300 0.095 0.000 0.850 236 V CB 1.473 33.303 31.823 0.011 0.000 0.987 236 V HN 0.844 nan 8.190 nan 0.000 0.436 237 S N 2.897 118.654 115.700 0.095 0.000 2.542 237 S HA 0.936 5.411 4.470 0.007 0.000 0.293 237 S C -0.353 174.257 174.600 0.017 0.000 1.089 237 S CA -0.339 57.922 58.200 0.101 0.000 0.961 237 S CB 2.015 65.312 63.200 0.161 0.000 1.062 237 S HN 1.086 nan 8.310 nan 0.000 0.483 238 A N 1.542 124.357 122.820 -0.008 0.000 2.556 238 A HA 0.732 5.056 4.320 0.007 0.000 0.294 238 A C 0.479 177.993 177.584 -0.116 0.000 1.091 238 A CA -0.618 51.374 52.037 -0.075 0.000 0.704 238 A CB 0.505 19.431 19.000 -0.123 0.000 1.300 238 A HN 0.558 nan 8.150 nan 0.000 0.406 239 V N 0.884 120.670 119.914 -0.212 0.000 2.283 239 V HA -0.021 4.103 4.120 0.007 0.000 0.243 239 V C 0.505 176.337 176.094 -0.437 0.000 1.039 239 V CA 1.283 63.357 62.300 -0.376 0.000 1.016 239 V CB -0.673 30.782 31.823 -0.614 0.000 0.650 239 V HN 0.733 nan 8.190 nan 0.000 0.449 240 H N 0.418 119.391 119.070 -0.162 0.000 2.638 240 H HA 0.501 5.061 4.556 0.007 0.000 0.303 240 H C 0.361 175.416 175.328 -0.455 0.000 1.034 240 H CA -0.156 55.691 56.048 -0.335 0.000 1.225 240 H CB 1.042 30.465 29.762 -0.565 0.000 1.394 240 H HN 0.267 nan 8.280 nan 0.000 0.477 241 G N 3.670 112.279 108.800 -0.319 0.000 2.663 241 G HA2 0.296 4.260 3.960 0.007 0.000 0.320 241 G HA3 0.296 4.260 3.960 0.007 0.000 0.320 241 G C 0.892 175.419 174.900 -0.621 0.000 0.937 241 G CA -0.403 44.271 45.100 -0.710 0.000 1.332 241 G HN 0.571 nan 8.290 nan 0.000 0.461 242 L N 2.128 122.957 121.223 -0.657 0.000 2.127 242 L HA 0.199 4.544 4.340 0.007 0.000 0.203 242 L C 0.632 177.443 176.870 -0.097 0.000 1.080 242 L CA -0.002 54.639 54.840 -0.331 0.000 0.768 242 L CB -0.386 41.475 42.059 -0.329 0.000 0.924 242 L HN 0.460 nan 8.230 nan 0.000 0.444 243 F N -0.003 119.931 119.950 -0.026 0.000 2.797 243 F HA -0.139 4.390 4.527 0.003 0.000 0.273 243 F C 0.336 176.149 175.800 0.021 0.000 1.020 243 F CA -0.115 57.889 58.000 0.008 0.000 0.961 243 F CB -2.049 36.989 39.000 0.064 0.000 1.020 243 F HN -0.079 nan 8.300 nan 0.000 0.840 244 V N -0.933 119.058 119.914 0.129 0.000 2.686 244 V HA 0.375 4.499 4.120 0.007 0.000 0.295 244 V C 0.992 177.144 176.094 0.096 0.000 1.055 244 V CA -1.328 61.030 62.300 0.097 0.000 1.050 244 V CB 1.204 33.059 31.823 0.053 0.000 0.984 244 V HN 0.381 nan 8.190 nan 0.000 0.482 245 N N 3.493 122.241 118.700 0.080 0.000 2.217 245 N HA 0.070 4.814 4.740 0.007 0.000 0.268 245 N C 0.430 175.970 175.510 0.050 0.000 1.290 245 N CA 1.272 54.360 53.050 0.063 0.000 0.831 245 N CB 0.923 39.438 38.487 0.046 0.000 1.057 245 N HN 1.148 nan 8.380 nan 0.000 0.481 246 G N 0.227 109.055 108.800 0.048 0.000 4.487 246 G HA2 0.195 4.160 3.960 0.007 0.000 0.339 246 G HA3 0.195 4.160 3.960 0.007 0.000 0.339 246 G C 1.033 175.970 174.900 0.061 0.000 1.482 246 G CA -0.494 44.638 45.100 0.054 0.000 1.069 246 G HN 0.482 nan 8.290 nan 0.000 0.515 247 S N 0.738 116.498 115.700 0.100 0.000 2.368 247 S HA -0.194 4.281 4.470 0.007 0.000 0.225 247 S C 1.873 176.523 174.600 0.085 0.000 1.030 247 S CA 1.481 59.750 58.200 0.115 0.000 0.999 247 S CB -0.241 63.082 63.200 0.205 0.000 0.844 247 S HN 0.644 nan 8.310 nan 0.000 0.459 248 E N 2.166 122.397 120.200 0.052 0.000 2.110 248 E HA -0.161 4.193 4.350 0.007 0.000 0.193 248 E C 1.726 178.292 176.600 -0.058 0.000 0.988 248 E CA 1.171 57.511 56.400 -0.100 0.000 0.804 248 E CB -0.542 29.076 29.700 -0.138 0.000 0.745 248 E HN 0.515 nan 8.360 nan 0.000 0.458 249 N N 1.138 119.833 118.700 -0.007 0.000 2.270 249 N HA -0.063 4.681 4.740 0.007 0.000 0.181 249 N C 1.635 177.142 175.510 -0.006 0.000 1.016 249 N CA 0.768 53.816 53.050 -0.003 0.000 0.870 249 N CB -0.002 38.491 38.487 0.009 0.000 0.979 249 N HN 0.234 nan 8.380 nan 0.000 0.431 250 K N 0.882 121.283 120.400 0.001 0.000 2.057 250 K HA -0.003 4.321 4.320 0.007 0.000 0.207 250 K C 2.088 178.683 176.600 -0.009 0.000 1.049 250 K CA 0.808 57.096 56.287 0.001 0.000 0.931 250 K CB -0.020 32.486 32.500 0.010 0.000 0.714 250 K HN 0.146 nan 8.250 nan 0.000 0.440 251 I N 1.052 121.610 120.570 -0.019 0.000 2.286 251 I HA -0.236 3.938 4.170 0.007 0.000 0.245 251 I C 1.951 178.039 176.117 -0.049 0.000 1.104 251 I CA 1.103 62.383 61.300 -0.034 0.000 1.397 251 I CB -0.112 37.859 38.000 -0.048 0.000 1.072 251 I HN 0.100 nan 8.210 nan 0.000 0.417 252 L N 0.386 121.572 121.223 -0.061 0.000 2.622 252 L HA -0.109 4.236 4.340 0.007 0.000 0.233 252 L C 2.415 179.269 176.870 -0.028 0.000 1.156 252 L CA 0.250 55.059 54.840 -0.052 0.000 0.866 252 L CB -0.469 41.561 42.059 -0.049 0.000 0.980 252 L HN 0.319 nan 8.230 nan 0.000 0.448 253 Q N 0.217 120.004 119.800 -0.021 0.000 2.124 253 Q HA -0.142 4.202 4.340 0.007 0.000 0.202 253 Q C 1.226 177.217 176.000 -0.015 0.000 0.977 253 Q CA 1.240 57.036 55.803 -0.013 0.000 0.850 253 Q CB 0.041 28.774 28.738 -0.008 0.000 0.901 253 Q HN 0.623 nan 8.270 nan 0.000 0.429 254 N N -1.642 117.046 118.700 -0.020 0.000 2.211 254 N HA 0.153 4.898 4.740 0.007 0.000 0.216 254 N C -0.264 175.227 175.510 -0.032 0.000 1.240 254 N CA 0.224 53.262 53.050 -0.020 0.000 0.895 254 N CB 0.963 39.442 38.487 -0.013 0.000 1.102 254 N HN -0.019 nan 8.380 nan 0.000 0.498 255 A N 0.517 123.313 122.820 -0.039 0.000 2.282 255 A HA 0.387 4.712 4.320 0.007 0.000 0.319 255 A C 0.513 178.062 177.584 -0.058 0.000 1.121 255 A CA -0.310 51.695 52.037 -0.054 0.000 0.836 255 A CB 1.077 20.048 19.000 -0.049 0.000 1.146 255 A HN -0.023 nan 8.150 nan 0.000 0.494 256 D N 0.034 120.387 120.400 -0.079 0.000 2.277 256 D HA 0.068 4.712 4.640 0.007 0.000 0.209 256 D C -0.130 176.170 176.300 0.000 0.000 0.970 256 D CA 1.147 55.116 54.000 -0.052 0.000 0.874 256 D CB 0.543 41.282 40.800 -0.103 0.000 0.982 256 D HN 0.726 nan 8.370 nan 0.000 0.504 257 E N -0.035 120.173 120.200 0.012 0.000 2.390 257 E HA 0.491 4.845 4.350 0.007 0.000 0.277 257 E C -0.944 175.582 176.600 -0.123 0.000 0.939 257 E CA -0.470 55.930 56.400 -0.000 0.000 0.769 257 E CB 3.004 32.842 29.700 0.231 0.000 1.251 257 E HN -0.103 nan 8.360 nan 0.000 0.450 258 I N 2.290 122.648 120.570 -0.354 0.000 2.436 258 I HA 0.368 4.543 4.170 0.007 0.000 0.289 258 I C -0.901 174.932 176.117 -0.473 0.000 1.010 258 I CA -0.762 60.308 61.300 -0.384 0.000 1.098 258 I CB 1.227 38.794 38.000 -0.720 0.000 1.266 258 I HN 0.362 nan 8.210 nan 0.000 0.434 259 H N 5.879 124.997 119.070 0.080 0.000 3.013 259 H HA 0.458 5.019 4.556 0.008 0.000 0.326 259 H C -0.644 174.692 175.328 0.014 0.000 0.973 259 H CA -0.456 55.596 56.048 0.006 0.000 1.369 259 H CB 2.087 31.709 29.762 -0.233 0.000 1.598 259 H HN 0.429 nan 8.280 nan 0.000 0.518 260 V N 0.597 120.608 119.914 0.162 0.000 3.204 260 V HA 0.695 4.819 4.120 0.007 0.000 0.316 260 V C 0.842 176.969 176.094 0.055 0.000 1.160 260 V CA -0.810 61.552 62.300 0.103 0.000 1.044 260 V CB 1.631 33.542 31.823 0.148 0.000 1.136 260 V HN 0.755 nan 8.190 nan 0.000 0.455 261 T N -1.022 113.542 114.554 0.017 0.000 2.814 261 T HA 0.342 4.696 4.350 0.007 0.000 0.284 261 T C 0.383 175.119 174.700 0.059 0.000 0.998 261 T CA 0.379 62.490 62.100 0.019 0.000 0.935 261 T CB 0.915 69.776 68.868 -0.011 0.000 1.167 261 T HN 0.970 nan 8.240 nan 0.000 0.545 262 D N -0.984 119.458 120.400 0.071 0.000 2.342 262 D HA 0.045 4.689 4.640 0.007 0.000 0.221 262 D C 1.785 178.148 176.300 0.105 0.000 1.101 262 D CA 0.379 54.433 54.000 0.090 0.000 0.837 262 D CB -0.805 40.050 40.800 0.092 0.000 0.938 262 D HN 0.700 nan 8.370 nan 0.000 0.508 263 T N -1.800 112.824 114.554 0.117 0.000 2.720 263 T HA -0.084 4.270 4.350 0.007 0.000 0.268 263 T C 0.984 175.783 174.700 0.167 0.000 1.037 263 T CA 0.649 62.857 62.100 0.181 0.000 1.144 263 T CB -0.448 68.611 68.868 0.317 0.000 0.864 263 T HN 0.020 nan 8.240 nan 0.000 0.444 264 V N 2.210 122.194 119.914 0.117 0.000 2.350 264 V HA 0.487 4.611 4.120 0.007 0.000 0.285 264 V C -0.401 175.752 176.094 0.098 0.000 1.014 264 V CA -1.151 61.196 62.300 0.078 0.000 0.831 264 V CB 1.220 33.023 31.823 -0.033 0.000 1.000 264 V HN 0.376 nan 8.190 nan 0.000 0.433 265 E N 4.314 124.574 120.200 0.100 0.000 2.290 265 E HA 0.525 4.879 4.350 0.007 0.000 0.277 265 E C 0.048 176.712 176.600 0.107 0.000 1.035 265 E CA 0.254 56.711 56.400 0.095 0.000 0.873 265 E CB 0.903 30.648 29.700 0.074 0.000 1.029 265 E HN 0.905 nan 8.360 nan 0.000 0.419 266 S N 2.809 118.577 115.700 0.114 0.000 2.688 266 S HA 0.300 4.774 4.470 0.007 0.000 0.275 266 S C 0.531 175.118 174.600 -0.021 0.000 1.175 266 S CA -0.420 57.833 58.200 0.090 0.000 0.818 266 S CB 0.701 64.049 63.200 0.246 0.000 1.157 266 S HN 0.528 nan 8.310 nan 0.000 0.482 267 K N -0.234 120.045 120.400 -0.202 0.000 2.280 267 K HA -0.014 4.310 4.320 0.007 0.000 0.202 267 K C 0.501 176.845 176.600 -0.428 0.000 1.047 267 K CA 1.476 57.531 56.287 -0.386 0.000 0.942 267 K CB -0.665 31.461 32.500 -0.624 0.000 0.739 267 K HN 0.512 nan 8.250 nan 0.000 0.457 268 F N 1.888 121.810 119.950 -0.047 0.000 2.727 268 F HA 0.190 4.719 4.527 0.004 0.000 0.302 268 F C 0.375 176.204 175.800 0.049 0.000 1.097 268 F CA -0.386 57.596 58.000 -0.030 0.000 1.330 268 F CB 0.425 39.369 39.000 -0.093 0.000 1.084 268 F HN -0.191 nan 8.300 nan 0.000 0.578 269 S N 1.316 117.119 115.700 0.171 0.000 3.900 269 S HA 0.005 4.479 4.470 0.007 0.000 0.248 269 S C 0.665 175.314 174.600 0.082 0.000 1.310 269 S CA -0.049 58.227 58.200 0.127 0.000 0.915 269 S CB -0.329 62.933 63.200 0.104 0.000 1.588 269 S HN 0.216 nan 8.310 nan 0.000 0.472 270 D N 1.375 121.812 120.400 0.062 0.000 2.367 270 D HA 0.192 4.836 4.640 0.007 0.000 0.207 270 D C 0.220 176.487 176.300 -0.055 0.000 1.034 270 D CA 0.442 54.452 54.000 0.016 0.000 0.861 270 D CB 0.469 41.275 40.800 0.010 0.000 0.943 270 D HN 0.433 nan 8.370 nan 0.000 0.515 271 I N 0.648 121.177 120.570 -0.069 0.000 2.411 271 I HA 0.116 4.290 4.170 0.007 0.000 0.284 271 I C -0.107 176.027 176.117 0.028 0.000 1.012 271 I CA -0.525 60.743 61.300 -0.052 0.000 1.119 271 I CB 2.055 39.976 38.000 -0.132 0.000 1.261 271 I HN -0.275 nan 8.210 nan 0.000 0.448 272 S N 4.626 120.375 115.700 0.081 0.000 2.554 272 S HA 0.367 4.841 4.470 0.007 0.000 0.278 272 S C 0.650 175.291 174.600 0.068 0.000 1.242 272 S CA -0.672 57.605 58.200 0.129 0.000 1.051 272 S CB 1.462 64.828 63.200 0.275 0.000 0.986 272 S HN 0.496 nan 8.310 nan 0.000 0.502 273 V N 4.614 124.568 119.914 0.066 0.000 3.342 273 V HA 0.247 4.372 4.120 0.007 0.000 0.322 273 V C 1.141 177.232 176.094 -0.005 0.000 1.370 273 V CA 0.316 62.617 62.300 0.001 0.000 1.170 273 V CB -1.908 29.925 31.823 0.016 0.000 1.101 273 V HN 0.950 nan 8.190 nan 0.000 0.442 274 Y N 0.678 120.993 120.300 0.024 0.000 2.207 274 Y HA -0.193 4.361 4.550 0.006 0.000 0.287 274 Y C 2.367 178.277 175.900 0.016 0.000 1.156 274 Y CA 2.137 60.249 58.100 0.020 0.000 1.182 274 Y CB -0.771 37.699 38.460 0.016 0.000 0.979 274 Y HN 0.421 nan 8.280 nan 0.000 0.521 275 Q N 0.936 120.264 119.800 -0.787 0.000 2.084 275 Q HA -0.167 4.177 4.340 0.007 0.000 0.202 275 Q C 1.782 177.675 176.000 -0.178 0.000 0.978 275 Q CA 2.217 57.710 55.803 -0.516 0.000 0.844 275 Q CB -0.260 28.119 28.738 -0.598 0.000 0.898 275 Q HN 0.629 nan 8.270 nan 0.000 0.426 276 E N -0.942 119.175 120.200 -0.139 0.000 2.110 276 E HA -0.107 4.247 4.350 0.007 0.000 0.193 276 E C 1.928 178.533 176.600 0.008 0.000 0.988 276 E CA 1.328 57.701 56.400 -0.046 0.000 0.804 276 E CB -0.190 29.489 29.700 -0.035 0.000 0.745 276 E HN 0.230 nan 8.360 nan 0.000 0.458 277 V N -0.092 119.833 119.914 0.019 0.000 2.379 277 V HA -0.258 3.867 4.120 0.007 0.000 0.245 277 V C 2.273 178.415 176.094 0.080 0.000 1.044 277 V CA 1.426 63.765 62.300 0.066 0.000 1.036 277 V CB -0.509 31.355 31.823 0.069 0.000 0.664 277 V HN 0.401 nan 8.190 nan 0.000 0.453 278 C N 0.594 119.922 119.300 0.047 0.000 2.413 278 C HA -0.144 4.320 4.460 0.007 0.000 0.277 278 C C 2.744 177.734 174.990 0.001 0.000 1.265 278 C CA 1.043 60.072 59.018 0.017 0.000 1.752 278 C CB -1.450 26.326 27.740 0.059 0.000 1.998 278 C HN 0.621 nan 8.230 nan 0.000 0.489 279 N N 0.194 118.907 118.700 0.022 0.000 2.069 279 N HA -0.168 4.576 4.740 0.007 0.000 0.191 279 N C 1.472 177.011 175.510 0.049 0.000 1.031 279 N CA 1.595 54.660 53.050 0.025 0.000 0.852 279 N CB -0.812 37.693 38.487 0.031 0.000 1.018 279 N HN 0.710 nan 8.380 nan 0.000 0.423 280 Y N 1.472 121.753 120.300 -0.032 0.000 2.128 280 Y HA -0.122 4.433 4.550 0.008 0.000 0.284 280 Y C 2.197 178.078 175.900 -0.030 0.000 1.154 280 Y CA 1.460 59.552 58.100 -0.013 0.000 1.149 280 Y CB -0.481 37.980 38.460 0.002 0.000 0.976 280 Y HN 0.005 nan 8.280 nan 0.000 0.505 281 I N -0.087 120.411 120.570 -0.119 0.000 2.179 281 I HA -0.329 3.845 4.170 0.007 0.000 0.242 281 I C 2.527 178.474 176.117 -0.283 0.000 1.088 281 I CA 1.593 62.648 61.300 -0.409 0.000 1.357 281 I CB -0.432 37.198 38.000 -0.617 0.000 1.051 281 I HN 0.124 nan 8.210 nan 0.000 0.409 282 R N 0.715 121.115 120.500 -0.167 0.000 2.103 282 R HA -0.212 4.132 4.340 0.007 0.000 0.242 282 R C 1.667 177.917 176.300 -0.083 0.000 1.142 282 R CA 2.092 58.133 56.100 -0.098 0.000 0.960 282 R CB -0.309 29.958 30.300 -0.055 0.000 0.858 282 R HN 0.392 nan 8.270 nan 0.000 0.439 283 D N -0.634 119.703 120.400 -0.104 0.000 2.249 283 D HA 0.020 4.664 4.640 0.007 0.000 0.205 283 D C 0.554 176.779 176.300 -0.126 0.000 0.962 283 D CA 0.460 54.406 54.000 -0.090 0.000 0.860 283 D CB 0.257 41.020 40.800 -0.062 0.000 0.955 283 D HN -0.015 nan 8.370 nan 0.000 0.505 284 I N 0.000 120.432 120.570 -0.230 0.000 2.984 284 I HA 0.000 4.174 4.170 0.007 0.000 0.288 284 I CA 0.000 61.188 61.300 -0.186 0.000 1.566 284 I CB 0.000 37.795 38.000 -0.342 0.000 1.214 284 I HN 0.000 nan 8.210 nan 0.000 0.494