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 1t60_1_N DATA FIRST_RESID 6 DATA SEQUENCE FLVTRHSQTT DDPQcPPGTK ILYHGYSLLY VQGNERAHGQ DLGTAGScLR DATA SEQUENCE KFSTMPFLFc NINNVcNFAS RNDYSYWLST PEPMPMSMAP ITGENIRPFI DATA SEQUENCE SRcAVcEAPA MVMAVHSQTI QIPQcPTGWS SLWIGYSFVM HTSAGAEGSG DATA SEQUENCE QALASPGScL EEFRSAPFIE cHGRGTcNYY ANAYSFWLAT IERSEMFKKP DATA SEQUENCE TPSTLKAGEL RTHVSRcQVc MRRT 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.810 175.800 0.016 0.000 0.967 6 F CA 0.000 58.008 58.000 0.013 0.000 1.383 6 F CB 0.000 39.003 39.000 0.005 0.000 1.145 7 L N 3.685 125.018 121.223 0.183 0.000 2.316 7 L HA 0.681 5.021 4.340 0.000 0.000 0.280 7 L C -0.725 176.211 176.870 0.110 0.000 1.006 7 L CA -0.984 53.924 54.840 0.114 0.000 0.836 7 L CB 1.684 43.790 42.059 0.078 0.000 1.221 7 L HN 0.527 nan 8.230 nan 0.000 0.418 8 V N 3.223 123.193 119.914 0.095 0.000 2.481 8 V HA 0.555 4.675 4.120 0.000 0.000 0.286 8 V C 0.064 176.211 176.094 0.089 0.000 1.042 8 V CA 0.171 62.535 62.300 0.108 0.000 0.928 8 V CB 2.110 33.997 31.823 0.108 0.000 0.986 8 V HN 0.789 nan 8.190 nan 0.000 0.462 9 T N 7.463 122.091 114.554 0.124 0.000 2.829 9 T HA 0.564 4.914 4.350 0.000 0.000 0.280 9 T C -0.545 174.182 174.700 0.045 0.000 0.999 9 T CA -0.434 61.676 62.100 0.016 0.000 0.983 9 T CB 1.241 70.106 68.868 -0.005 0.000 0.968 9 T HN 0.791 nan 8.240 nan 0.000 0.446 10 R N 1.402 121.794 120.500 -0.180 0.000 2.686 10 R HA 0.431 4.771 4.340 0.000 0.000 0.286 10 R C -1.209 174.807 176.300 -0.474 0.000 0.969 10 R CA -0.706 55.213 56.100 -0.301 0.000 0.898 10 R CB 0.973 31.101 30.300 -0.287 0.000 1.183 10 R HN 0.682 nan 8.270 nan 0.000 0.456 11 H N 1.642 120.642 119.070 -0.117 0.000 2.505 11 H HA 0.127 4.683 4.556 0.000 0.000 0.338 11 H C 0.616 175.893 175.328 -0.085 0.000 1.057 11 H CA -0.247 55.779 56.048 -0.036 0.000 1.202 11 H CB 2.389 32.173 29.762 0.037 0.000 1.466 11 H HN 0.794 nan 8.280 nan 0.000 0.499 12 S N 2.161 117.888 115.700 0.045 0.000 2.406 12 S HA -0.136 4.334 4.470 0.000 0.000 0.228 12 S C 0.763 175.379 174.600 0.025 0.000 1.020 12 S CA 0.602 58.800 58.200 -0.002 0.000 0.965 12 S CB 0.080 63.274 63.200 -0.010 0.000 0.798 12 S HN 0.773 nan 8.310 nan 0.000 0.488 13 Q N 0.924 120.770 119.800 0.076 0.000 2.503 13 Q HA -0.150 4.190 4.340 0.000 0.000 0.267 13 Q C 0.027 176.053 176.000 0.043 0.000 1.030 13 Q CA 0.959 56.804 55.803 0.071 0.000 1.041 13 Q CB -2.465 26.304 28.738 0.051 0.000 1.406 13 Q HN 0.944 nan 8.270 nan 0.000 0.524 14 T N -6.532 108.041 114.554 0.030 0.000 2.731 14 T HA 0.429 4.779 4.350 0.000 0.000 0.300 14 T C 0.882 175.577 174.700 -0.009 0.000 1.283 14 T CA -0.166 61.933 62.100 -0.001 0.000 1.005 14 T CB 1.344 70.200 68.868 -0.020 0.000 1.420 14 T HN 0.087 nan 8.240 nan 0.000 0.503 15 T N -1.645 112.887 114.554 -0.037 0.000 3.118 15 T HA 0.160 4.510 4.350 0.000 0.000 0.260 15 T C 0.053 174.715 174.700 -0.064 0.000 1.139 15 T CA 0.209 62.280 62.100 -0.047 0.000 1.085 15 T CB -0.459 68.371 68.868 -0.064 0.000 0.934 15 T HN 0.586 nan 8.240 nan 0.000 0.518 16 D N 2.467 122.830 120.400 -0.061 0.000 2.255 16 D HA 0.260 4.900 4.640 0.000 0.000 0.249 16 D C -0.511 175.733 176.300 -0.094 0.000 1.078 16 D CA -0.407 53.545 54.000 -0.080 0.000 0.896 16 D CB 1.042 41.803 40.800 -0.066 0.000 1.194 16 D HN 0.180 nan 8.370 nan 0.000 0.429 17 D N 2.491 122.797 120.400 -0.157 0.000 2.417 17 D HA 0.115 4.755 4.640 0.000 0.000 0.250 17 D C -1.815 174.428 176.300 -0.096 0.000 1.166 17 D CA -0.780 53.096 54.000 -0.208 0.000 0.881 17 D CB 0.476 40.923 40.800 -0.589 0.000 1.164 17 D HN 0.104 nan 8.370 nan 0.000 0.467 18 P HA 0.093 nan 4.420 nan 0.000 0.276 18 P C -0.573 176.770 177.300 0.072 0.000 1.252 18 P CA -0.618 62.480 63.100 -0.004 0.000 0.802 18 P CB 0.991 32.663 31.700 -0.047 0.000 1.035 19 Q N -0.044 119.777 119.800 0.035 0.000 2.235 19 Q HA 0.291 4.631 4.340 0.000 0.000 0.256 19 Q C -0.263 175.766 176.000 0.048 0.000 0.951 19 Q CA -0.485 55.360 55.803 0.070 0.000 0.890 19 Q CB 1.258 30.022 28.738 0.044 0.000 1.279 19 Q HN 0.464 nan 8.270 nan 0.000 0.444 20 c N 4.356 122.986 118.600 0.050 0.000 2.657 20 c HA 0.193 4.763 4.570 0.000 0.000 0.420 20 c C -1.370 172.771 174.090 0.085 0.000 1.323 20 c CA -0.597 55.761 56.329 0.048 0.000 1.894 20 c CB -0.561 41.961 42.510 0.020 0.000 2.681 20 c HN 0.610 nan 8.230 nan 0.000 0.613 21 P HA 0.190 nan 4.420 nan 0.000 0.272 21 P C -2.512 174.848 177.300 0.099 0.000 1.240 21 P CA -1.015 62.183 63.100 0.163 0.000 0.791 21 P CB -0.307 31.564 31.700 0.285 0.000 0.978 22 P HA -0.053 nan 4.420 nan 0.000 0.265 22 P C 0.882 178.203 177.300 0.035 0.000 1.187 22 P CA 1.155 64.285 63.100 0.050 0.000 0.766 22 P CB -0.137 31.590 31.700 0.045 0.000 0.820 23 G N 1.403 110.216 108.800 0.022 0.000 2.176 23 G HA2 -0.184 3.776 3.960 0.000 0.000 0.253 23 G HA3 -0.184 3.776 3.960 0.000 0.000 0.253 23 G C 0.192 175.098 174.900 0.010 0.000 0.979 23 G CA 0.409 45.513 45.100 0.006 0.000 0.641 23 G HN 0.965 nan 8.290 nan 0.000 0.530 24 T N -1.870 112.699 114.554 0.025 0.000 2.907 24 T HA 0.729 5.079 4.350 0.000 0.000 0.292 24 T C -0.561 174.154 174.700 0.026 0.000 1.043 24 T CA -0.035 62.082 62.100 0.029 0.000 1.003 24 T CB 2.426 71.320 68.868 0.043 0.000 1.084 24 T HN 0.977 nan 8.240 nan 0.000 0.483 25 K N 1.682 122.095 120.400 0.021 0.000 2.270 25 K HA 0.691 5.011 4.320 0.000 0.000 0.255 25 K C -0.684 175.909 176.600 -0.012 0.000 0.936 25 K CA -1.125 55.169 56.287 0.012 0.000 0.809 25 K CB 1.625 34.137 32.500 0.019 0.000 1.131 25 K HN 0.509 nan 8.250 nan 0.000 0.427 26 I N 3.694 124.246 120.570 -0.031 0.000 2.752 26 I HA -0.052 4.118 4.170 0.000 0.000 0.287 26 I C 0.164 176.240 176.117 -0.069 0.000 1.188 26 I CA -0.171 61.070 61.300 -0.099 0.000 1.427 26 I CB 0.335 38.266 38.000 -0.114 0.000 1.365 26 I HN 0.869 nan 8.210 nan 0.000 0.585 27 L N 6.658 127.813 121.223 -0.114 0.000 2.515 27 L HA 0.257 4.597 4.340 0.000 0.000 0.202 27 L C -0.685 176.248 176.870 0.104 0.000 1.056 27 L CA -0.202 54.644 54.840 0.010 0.000 0.847 27 L CB -0.066 42.020 42.059 0.045 0.000 1.131 27 L HN 0.740 nan 8.230 nan 0.000 0.484 28 Y N -2.806 117.422 120.300 -0.119 0.000 2.702 28 Y HA 0.543 5.093 4.550 0.000 0.000 0.336 28 Y C -1.170 174.605 175.900 -0.209 0.000 1.203 28 Y CA -1.555 56.489 58.100 -0.094 0.000 1.072 28 Y CB 0.624 39.083 38.460 -0.002 0.000 1.327 28 Y HN -0.082 nan 8.280 nan 0.000 0.456 29 H N 0.098 119.269 119.070 0.168 0.000 2.651 29 H HA 0.900 5.456 4.556 0.000 0.000 0.353 29 H C 0.148 175.573 175.328 0.162 0.000 1.178 29 H CA -0.081 55.992 56.048 0.043 0.000 1.224 29 H CB 2.148 31.902 29.762 -0.013 0.000 1.702 29 H HN 1.098 nan 8.280 nan 0.000 0.550 30 G N -0.365 108.544 108.800 0.182 0.000 2.578 30 G HA2 0.250 4.210 3.960 0.000 0.000 0.302 30 G HA3 0.250 4.210 3.960 0.000 0.000 0.302 30 G C -1.953 172.913 174.900 -0.057 0.000 1.243 30 G CA -0.730 44.445 45.100 0.124 0.000 0.843 30 G HN 0.408 nan 8.290 nan 0.000 0.486 31 Y N 0.682 121.199 120.300 0.362 0.000 2.360 31 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 31 Y C 0.709 176.970 175.900 0.603 0.000 1.039 31 Y CA -0.532 57.814 58.100 0.410 0.000 1.109 31 Y CB 2.226 40.894 38.460 0.345 0.000 1.201 31 Y HN 0.262 nan 8.280 nan 0.000 0.458 32 S N 4.197 120.316 115.700 0.699 0.000 2.437 32 S HA 0.127 4.597 4.470 0.000 0.000 0.304 32 S C -0.477 174.464 174.600 0.568 0.000 1.167 32 S CA -0.369 58.194 58.200 0.605 0.000 1.106 32 S CB -0.441 63.024 63.200 0.442 0.000 1.099 32 S HN 0.431 nan 8.310 nan 0.000 0.524 33 L N 5.172 126.574 121.223 0.299 0.000 2.265 33 L HA 0.387 4.727 4.340 0.000 0.000 0.288 33 L C 0.556 177.349 176.870 -0.128 0.000 1.058 33 L CA -0.064 54.640 54.840 -0.225 0.000 0.809 33 L CB 0.852 42.669 42.059 -0.404 0.000 1.179 33 L HN 0.542 nan 8.230 nan 0.000 0.429 34 L N 6.200 127.326 121.223 -0.162 0.000 2.130 34 L HA 0.295 4.635 4.340 0.000 0.000 0.200 34 L C -0.428 176.464 176.870 0.037 0.000 1.075 34 L CA 1.041 55.841 54.840 -0.066 0.000 0.768 34 L CB -0.135 41.859 42.059 -0.109 0.000 0.933 34 L HN 0.783 nan 8.230 nan 0.000 0.451 35 Y N -2.923 117.235 120.300 -0.236 0.000 2.741 35 Y HA 0.534 5.084 4.550 0.000 0.000 0.339 35 Y C -1.122 174.755 175.900 -0.039 0.000 1.226 35 Y CA -1.585 56.411 58.100 -0.173 0.000 1.072 35 Y CB 0.108 38.477 38.460 -0.152 0.000 1.331 35 Y HN -0.086 nan 8.280 nan 0.000 0.453 36 V N -0.498 119.428 119.914 0.020 0.000 3.126 36 V HA 0.808 4.928 4.120 0.000 0.000 0.314 36 V C -1.224 174.950 176.094 0.135 0.000 1.138 36 V CA -0.947 61.356 62.300 0.006 0.000 1.034 36 V CB 1.907 33.644 31.823 -0.144 0.000 1.075 36 V HN 1.071 nan 8.190 nan 0.000 0.442 37 Q N 0.348 120.286 119.800 0.230 0.000 2.295 37 Q HA 0.669 5.009 4.340 0.000 0.000 0.259 37 Q C -0.661 175.544 176.000 0.341 0.000 0.966 37 Q CA -0.210 55.759 55.803 0.277 0.000 0.763 37 Q CB 1.643 30.571 28.738 0.316 0.000 1.283 37 Q HN 1.366 nan 8.270 nan 0.000 0.445 38 G N 2.718 111.621 108.800 0.171 0.000 2.530 38 G HA2 0.347 4.307 3.960 0.000 0.000 0.316 38 G HA3 0.347 4.307 3.960 0.000 0.000 0.316 38 G C -0.230 174.715 174.900 0.075 0.000 1.298 38 G CA -0.581 44.636 45.100 0.196 0.000 0.948 38 G HN 0.813 nan 8.290 nan 0.000 0.486 39 N N 1.649 120.368 118.700 0.031 0.000 2.716 39 N HA -0.240 4.500 4.740 0.000 0.000 0.250 39 N C 0.797 176.312 175.510 0.009 0.000 1.033 39 N CA 1.504 54.520 53.050 -0.056 0.000 0.727 39 N CB -1.065 37.323 38.487 -0.164 0.000 0.950 39 N HN 0.930 nan 8.380 nan 0.000 0.541 40 E N -3.203 117.049 120.200 0.085 0.000 3.286 40 E HA -0.323 4.027 4.350 0.000 0.000 0.292 40 E C -0.037 176.597 176.600 0.056 0.000 0.928 40 E CA 0.991 57.443 56.400 0.088 0.000 0.982 40 E CB -1.096 28.636 29.700 0.054 0.000 1.500 40 E HN 0.702 nan 8.360 nan 0.000 0.441 41 R N 0.668 121.201 120.500 0.054 0.000 2.437 41 R HA 0.620 4.960 4.340 0.000 0.000 0.310 41 R C -0.595 175.748 176.300 0.072 0.000 0.955 41 R CA 0.137 56.256 56.100 0.032 0.000 0.851 41 R CB 1.313 31.610 30.300 -0.004 0.000 1.161 41 R HN 0.090 nan 8.270 nan 0.000 0.446 42 A N 2.827 125.693 122.820 0.077 0.000 2.340 42 A HA 0.308 4.628 4.320 0.000 0.000 0.268 42 A C -1.066 176.603 177.584 0.141 0.000 1.100 42 A CA -0.218 51.916 52.037 0.160 0.000 0.803 42 A CB 0.599 19.663 19.000 0.107 0.000 1.043 42 A HN 0.840 nan 8.150 nan 0.000 0.488 43 H N 0.276 119.385 119.070 0.066 0.000 3.096 43 H HA 0.546 5.102 4.556 0.000 0.000 0.335 43 H C -0.010 175.338 175.328 0.034 0.000 0.990 43 H CA 0.213 56.253 56.048 -0.013 0.000 1.393 43 H CB 0.860 30.583 29.762 -0.065 0.000 1.742 43 H HN 0.880 nan 8.280 nan 0.000 0.501 44 G N 2.514 111.091 108.800 -0.373 0.000 2.491 44 G HA2 0.460 4.420 3.960 0.000 0.000 0.327 44 G HA3 0.460 4.420 3.960 0.000 0.000 0.327 44 G C -1.087 173.559 174.900 -0.423 0.000 1.189 44 G CA -0.706 44.216 45.100 -0.297 0.000 0.956 44 G HN 0.531 nan 8.290 nan 0.000 0.491 45 Q N 0.784 120.460 119.800 -0.207 0.000 2.327 45 Q HA 0.169 4.509 4.340 0.000 0.000 0.270 45 Q C -0.894 175.086 176.000 -0.032 0.000 1.022 45 Q CA -0.613 55.117 55.803 -0.121 0.000 0.773 45 Q CB 2.183 30.884 28.738 -0.061 0.000 1.251 45 Q HN 0.746 nan 8.270 nan 0.000 0.457 46 D N 3.255 123.649 120.400 -0.009 0.000 2.520 46 D HA -0.060 4.580 4.640 0.000 0.000 0.243 46 D C 0.970 177.339 176.300 0.115 0.000 1.160 46 D CA 0.201 54.223 54.000 0.037 0.000 0.877 46 D CB 0.916 41.742 40.800 0.043 0.000 1.150 46 D HN 0.580 nan 8.370 nan 0.000 0.494 47 L N 3.481 124.792 121.223 0.147 0.000 2.447 47 L HA -0.115 4.225 4.340 0.000 0.000 0.225 47 L C 2.225 179.325 176.870 0.383 0.000 1.148 47 L CA 1.064 56.064 54.840 0.266 0.000 0.808 47 L CB -0.179 42.003 42.059 0.205 0.000 0.928 47 L HN 0.511 nan 8.230 nan 0.000 0.448 48 G N -1.062 107.894 108.800 0.260 0.000 3.042 48 G HA2 0.004 3.964 3.960 0.000 0.000 0.212 48 G HA3 0.004 3.964 3.960 0.000 0.000 0.212 48 G C 0.670 175.679 174.900 0.182 0.000 1.166 48 G CA 0.510 45.755 45.100 0.242 0.000 0.767 48 G HN 0.369 nan 8.290 nan 0.000 0.546 49 T N -3.752 110.902 114.554 0.166 0.000 2.950 49 T HA 0.630 4.980 4.350 0.000 0.000 0.288 49 T C 1.477 176.257 174.700 0.134 0.000 1.035 49 T CA 0.156 62.334 62.100 0.130 0.000 1.028 49 T CB 1.935 70.867 68.868 0.107 0.000 1.109 49 T HN 0.097 nan 8.240 nan 0.000 0.514 50 A N 0.698 123.590 122.820 0.119 0.000 2.070 50 A HA 0.196 4.516 4.320 0.000 0.000 0.220 50 A C 2.296 179.996 177.584 0.194 0.000 1.159 50 A CA 1.532 53.654 52.037 0.141 0.000 0.656 50 A CB -1.501 17.599 19.000 0.168 0.000 0.800 50 A HN 1.136 nan 8.150 nan 0.000 0.453 51 G N -0.031 108.862 108.800 0.155 0.000 2.471 51 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 51 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 51 G C 1.616 176.604 174.900 0.147 0.000 1.125 51 G CA 1.310 46.493 45.100 0.140 0.000 0.775 51 G HN 0.867 nan 8.290 nan 0.000 0.548 52 S N -1.889 113.919 115.700 0.180 0.000 2.593 52 S HA 0.162 4.632 4.470 0.000 0.000 0.217 52 S C 0.590 175.395 174.600 0.342 0.000 0.966 52 S CA -0.200 58.133 58.200 0.221 0.000 0.914 52 S CB -0.287 63.075 63.200 0.270 0.000 0.776 52 S HN 0.173 nan 8.310 nan 0.000 0.523 53 c N 2.412 121.200 118.600 0.313 0.000 2.437 53 c HA 0.688 5.258 4.570 0.000 0.000 0.307 53 c C -0.797 173.566 174.090 0.455 0.000 1.093 53 c CA -1.022 55.523 56.329 0.360 0.000 1.463 53 c CB -1.083 41.537 42.510 0.183 0.000 1.926 53 c HN 0.505 nan 8.230 nan 0.000 0.420 54 L N 5.747 127.269 121.223 0.498 0.000 2.307 54 L HA 0.523 4.863 4.340 0.000 0.000 0.282 54 L C 1.552 178.724 176.870 0.504 0.000 1.051 54 L CA 0.355 55.480 54.840 0.475 0.000 0.804 54 L CB 0.863 43.233 42.059 0.518 0.000 1.197 54 L HN 0.613 nan 8.230 nan 0.000 0.431 55 R N 1.275 121.976 120.500 0.335 0.000 2.120 55 R HA -0.020 4.320 4.340 0.000 0.000 0.234 55 R C -0.164 176.369 176.300 0.388 0.000 1.123 55 R CA 1.172 57.442 56.100 0.282 0.000 0.975 55 R CB 0.060 30.403 30.300 0.072 0.000 0.866 55 R HN 0.491 nan 8.270 nan 0.000 0.446 56 K N 0.036 120.658 120.400 0.370 0.000 2.371 56 K HA 0.231 4.551 4.320 0.000 0.000 0.251 56 K C -1.346 175.380 176.600 0.210 0.000 0.934 56 K CA -0.768 55.700 56.287 0.301 0.000 0.798 56 K CB 2.154 34.749 32.500 0.159 0.000 1.204 56 K HN -0.172 nan 8.250 nan 0.000 0.427 57 F N 1.016 120.771 119.950 -0.324 0.000 2.425 57 F HA 0.566 5.093 4.527 0.000 0.000 0.331 57 F C -0.295 175.299 175.800 -0.344 0.000 1.085 57 F CA -0.018 57.591 58.000 -0.652 0.000 1.028 57 F CB 1.695 39.790 39.000 -1.507 0.000 1.177 57 F HN 0.462 nan 8.300 nan 0.000 0.487 58 S N 1.879 116.699 115.700 -1.466 0.000 2.556 58 S HA 0.206 4.676 4.470 0.000 0.000 0.280 58 S C 0.289 174.314 174.600 -0.958 0.000 1.141 58 S CA -0.072 57.581 58.200 -0.913 0.000 0.883 58 S CB 0.927 63.973 63.200 -0.256 0.000 1.103 58 S HN 0.967 nan 8.310 nan 0.000 0.453 59 T N 0.921 115.128 114.554 -0.579 0.000 3.035 59 T HA 0.120 4.470 4.350 0.000 0.000 0.268 59 T C 0.616 175.217 174.700 -0.165 0.000 1.109 59 T CA 0.871 62.810 62.100 -0.269 0.000 1.119 59 T CB -0.238 68.545 68.868 -0.142 0.000 0.900 59 T HN 0.424 nan 8.240 nan 0.000 0.503 60 M N 2.573 122.058 119.600 -0.193 0.000 1.962 60 M HA 0.386 4.867 4.480 0.000 0.000 0.227 60 M C -2.674 173.580 176.300 -0.077 0.000 0.890 60 M CA -3.079 52.062 55.300 -0.265 0.000 0.843 60 M CB 1.921 34.267 32.600 -0.422 0.000 1.894 60 M HN -0.211 nan 8.290 nan 0.000 0.359 61 P HA 0.157 nan 4.420 nan 0.000 0.255 61 P C -0.677 176.795 177.300 0.288 0.000 1.301 61 P CA 0.388 63.597 63.100 0.182 0.000 0.817 61 P CB -0.483 31.380 31.700 0.271 0.000 1.259 62 F N -0.251 119.813 119.950 0.190 0.000 2.685 62 F HA 0.729 5.256 4.527 0.000 0.000 0.315 62 F C -1.454 174.506 175.800 0.267 0.000 1.126 62 F CA -1.880 56.227 58.000 0.178 0.000 0.950 62 F CB 0.496 39.583 39.000 0.144 0.000 1.360 62 F HN -0.271 nan 8.300 nan 0.000 0.469 63 L N 0.241 121.717 121.223 0.422 0.000 2.397 63 L HA 0.919 5.259 4.340 0.000 0.000 0.251 63 L C -1.206 175.895 176.870 0.386 0.000 1.064 63 L CA -1.457 53.563 54.840 0.299 0.000 0.859 63 L CB 1.542 43.704 42.059 0.171 0.000 1.468 63 L HN 0.858 nan 8.230 nan 0.000 0.411 64 F N -1.785 118.288 119.950 0.205 0.000 2.577 64 F HA 0.943 5.470 4.527 0.000 0.000 0.318 64 F C -0.779 175.080 175.800 0.100 0.000 1.065 64 F CA -1.286 56.808 58.000 0.156 0.000 0.929 64 F CB 1.454 40.547 39.000 0.156 0.000 1.237 64 F HN 0.662 nan 8.300 nan 0.000 0.468 65 c N 2.352 121.134 118.600 0.304 0.000 2.634 65 c HA 0.689 5.259 4.570 0.000 0.000 0.313 65 c C -0.450 173.765 174.090 0.209 0.000 1.198 65 c CA -0.709 55.723 56.329 0.171 0.000 1.605 65 c CB 1.291 43.857 42.510 0.094 0.000 2.196 65 c HN 0.990 nan 8.230 nan 0.000 0.486 66 N N 0.640 119.434 118.700 0.156 0.000 2.563 66 N HA 0.484 5.224 4.740 0.000 0.000 0.288 66 N C 0.538 176.093 175.510 0.075 0.000 1.246 66 N CA -1.175 51.952 53.050 0.129 0.000 0.946 66 N CB 0.244 38.814 38.487 0.139 0.000 1.213 66 N HN 0.746 nan 8.380 nan 0.000 0.578 67 I N -3.831 116.774 120.570 0.059 0.000 2.916 67 I HA 0.058 4.228 4.170 0.000 0.000 0.267 67 I C 0.094 176.231 176.117 0.033 0.000 1.263 67 I CA 0.929 62.253 61.300 0.039 0.000 1.471 67 I CB -0.439 37.579 38.000 0.030 0.000 1.089 67 I HN 0.257 nan 8.210 nan 0.000 0.468 68 N N 1.968 120.691 118.700 0.037 0.000 2.314 68 N HA -0.002 4.738 4.740 0.000 0.000 0.200 68 N C -0.056 175.468 175.510 0.024 0.000 1.135 68 N CA 0.150 53.217 53.050 0.028 0.000 0.835 68 N CB -0.362 38.143 38.487 0.029 0.000 0.989 68 N HN 0.391 nan 8.380 nan 0.000 0.478 69 N N 0.014 118.730 118.700 0.027 0.000 2.754 69 N HA -0.149 4.591 4.740 0.000 0.000 0.248 69 N C -1.279 174.239 175.510 0.015 0.000 1.093 69 N CA 0.441 53.503 53.050 0.021 0.000 0.699 69 N CB -1.063 37.432 38.487 0.014 0.000 1.016 69 N HN -0.033 nan 8.380 nan 0.000 0.552 70 V N 0.569 120.495 119.914 0.019 0.000 2.588 70 V HA 0.468 4.588 4.120 0.000 0.000 0.304 70 V C 0.513 176.600 176.094 -0.011 0.000 1.042 70 V CA -0.688 61.613 62.300 0.002 0.000 0.877 70 V CB 2.347 34.173 31.823 0.006 0.000 0.996 70 V HN 0.239 nan 8.190 nan 0.000 0.425 71 c N 3.642 122.210 118.600 -0.053 0.000 2.454 71 c HA 0.612 5.182 4.570 0.000 0.000 0.336 71 c C 0.001 173.952 174.090 -0.232 0.000 1.189 71 c CA -0.909 55.345 56.329 -0.125 0.000 1.877 71 c CB 1.308 43.771 42.510 -0.077 0.000 2.348 71 c HN 0.852 nan 8.230 nan 0.000 0.508 72 N N 0.909 119.291 118.700 -0.531 0.000 2.314 72 N HA 0.503 5.243 4.740 0.000 0.000 0.294 72 N C -1.606 173.630 175.510 -0.457 0.000 1.029 72 N CA -0.284 52.436 53.050 -0.550 0.000 0.845 72 N CB 1.982 39.992 38.487 -0.795 0.000 1.321 72 N HN 0.677 nan 8.380 nan 0.000 0.481 73 F N 2.041 121.794 119.950 -0.329 0.000 2.449 73 F HA 0.492 5.020 4.527 0.000 0.000 0.342 73 F C 0.763 176.452 175.800 -0.185 0.000 1.127 73 F CA -0.714 57.143 58.000 -0.239 0.000 0.975 73 F CB 0.925 39.824 39.000 -0.168 0.000 1.146 73 F HN 0.697 nan 8.300 nan 0.000 0.444 74 A N 3.527 125.798 122.820 -0.915 0.000 2.771 74 A HA -0.266 4.054 4.320 0.000 0.000 0.294 74 A C 1.231 178.556 177.584 -0.432 0.000 1.500 74 A CA 1.423 52.961 52.037 -0.832 0.000 0.829 74 A CB -2.271 15.946 19.000 -1.304 0.000 0.998 74 A HN 0.776 nan 8.150 nan 0.000 0.526 75 S N -1.936 113.609 115.700 -0.259 0.000 2.503 75 S HA 0.157 4.627 4.470 0.000 0.000 0.215 75 S C 1.359 175.925 174.600 -0.056 0.000 1.003 75 S CA 0.738 58.856 58.200 -0.138 0.000 0.910 75 S CB 0.257 63.397 63.200 -0.099 0.000 0.790 75 S HN 0.768 nan 8.310 nan 0.000 0.514 76 R N 1.240 121.742 120.500 0.004 0.000 2.449 76 R HA 0.360 4.700 4.340 0.000 0.000 0.130 76 R C -0.619 175.648 176.300 -0.054 0.000 1.404 76 R CA -0.405 55.715 56.100 0.034 0.000 1.271 76 R CB 0.301 30.703 30.300 0.169 0.000 1.431 76 R HN 0.066 nan 8.270 nan 0.000 0.477 77 N N 1.318 119.986 118.700 -0.053 0.000 2.679 77 N HA 0.186 4.926 4.740 0.000 0.000 0.302 77 N C -1.627 173.771 175.510 -0.186 0.000 1.941 77 N CA -0.059 52.896 53.050 -0.158 0.000 0.875 77 N CB 0.971 39.377 38.487 -0.134 0.000 1.278 77 N HN 0.324 nan 8.380 nan 0.000 0.490 78 D N 0.230 120.551 120.400 -0.132 0.000 2.385 78 D HA 0.408 5.048 4.640 0.000 0.000 0.254 78 D C -0.175 176.064 176.300 -0.102 0.000 1.053 78 D CA 0.117 54.145 54.000 0.046 0.000 0.992 78 D CB 1.105 42.040 40.800 0.225 0.000 1.145 78 D HN 0.084 nan 8.370 nan 0.000 0.523 79 Y N -0.812 119.567 120.300 0.132 0.000 2.634 79 Y HA 0.507 5.057 4.550 0.000 0.000 0.340 79 Y C 0.217 176.088 175.900 -0.048 0.000 1.058 79 Y CA -1.087 56.977 58.100 -0.059 0.000 1.081 79 Y CB 1.642 39.970 38.460 -0.220 0.000 1.295 79 Y HN 0.228 nan 8.280 nan 0.000 0.487 80 S N -0.188 115.437 115.700 -0.124 0.000 2.540 80 S HA 0.768 5.238 4.470 0.000 0.000 0.275 80 S C -1.963 172.363 174.600 -0.457 0.000 1.123 80 S CA -0.856 57.258 58.200 -0.143 0.000 0.907 80 S CB 1.081 64.343 63.200 0.104 0.000 1.081 80 S HN 0.496 nan 8.310 nan 0.000 0.476 81 Y N 0.543 120.562 120.300 -0.469 0.000 2.391 81 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 81 Y C -1.036 174.637 175.900 -0.378 0.000 0.965 81 Y CA -0.582 57.320 58.100 -0.329 0.000 1.067 81 Y CB 1.528 39.574 38.460 -0.690 0.000 1.199 81 Y HN 0.787 nan 8.280 nan 0.000 0.450 82 W N 3.312 124.752 121.300 0.234 0.000 2.844 82 W HA 0.662 5.322 4.660 0.000 0.000 0.340 82 W C -1.138 175.528 176.519 0.245 0.000 1.093 82 W CA -1.017 56.470 57.345 0.236 0.000 1.212 82 W CB 0.985 30.620 29.460 0.292 0.000 1.422 82 W HN 0.235 nan 8.180 nan 0.000 0.515 83 L N 2.996 124.455 121.223 0.394 0.000 2.483 83 L HA 0.210 4.550 4.340 0.000 0.000 0.276 83 L C 0.925 177.980 176.870 0.308 0.000 1.213 83 L CA 0.360 55.373 54.840 0.288 0.000 0.843 83 L CB 0.230 42.369 42.059 0.134 0.000 1.107 83 L HN 0.617 nan 8.230 nan 0.000 0.487 84 S N 0.148 116.006 115.700 0.262 0.000 2.766 84 S HA 0.717 5.187 4.470 0.000 0.000 0.307 84 S C -0.174 174.536 174.600 0.184 0.000 1.121 84 S CA -0.542 57.809 58.200 0.252 0.000 0.980 84 S CB 1.909 65.306 63.200 0.329 0.000 1.159 84 S HN 0.684 nan 8.310 nan 0.000 0.546 85 T N -2.539 112.109 114.554 0.158 0.000 2.893 85 T HA 0.578 4.928 4.350 0.000 0.000 0.279 85 T C -2.347 172.378 174.700 0.041 0.000 0.991 85 T CA -1.771 60.366 62.100 0.062 0.000 0.950 85 T CB 0.106 68.965 68.868 -0.016 0.000 1.223 85 T HN 0.361 nan 8.240 nan 0.000 0.585 86 P HA 0.193 nan 4.420 nan 0.000 0.245 86 P C 0.023 177.275 177.300 -0.080 0.000 1.212 86 P CA 0.121 63.196 63.100 -0.042 0.000 0.774 86 P CB -0.063 31.608 31.700 -0.048 0.000 0.999 87 E N 1.795 121.906 120.200 -0.149 0.000 2.694 87 E HA -0.023 4.327 4.350 0.000 0.000 0.250 87 E C -2.055 174.463 176.600 -0.137 0.000 0.963 87 E CA -1.345 54.874 56.400 -0.301 0.000 0.949 87 E CB -0.485 28.734 29.700 -0.801 0.000 0.911 87 E HN 0.146 nan 8.360 nan 0.000 0.500 88 P HA 0.078 nan 4.420 nan 0.000 0.275 88 P C -0.532 176.884 177.300 0.194 0.000 1.227 88 P CA 0.028 63.137 63.100 0.015 0.000 0.781 88 P CB 0.536 32.224 31.700 -0.018 0.000 0.906 89 M N 2.509 122.235 119.600 0.210 0.000 2.242 89 M HA 0.491 4.971 4.480 0.000 0.000 0.344 89 M C -2.217 174.168 176.300 0.142 0.000 1.140 89 M CA -1.797 53.669 55.300 0.276 0.000 1.160 89 M CB -0.511 32.175 32.600 0.143 0.000 1.491 89 M HN 0.099 nan 8.290 nan 0.000 0.459 90 P HA -0.093 nan 4.420 nan 0.000 0.271 90 P C 0.721 178.041 177.300 0.032 0.000 1.212 90 P CA -0.173 62.971 63.100 0.073 0.000 0.788 90 P CB 0.381 32.112 31.700 0.051 0.000 0.865 91 M N 1.817 121.430 119.600 0.022 0.000 2.086 91 M HA -0.183 4.297 4.480 0.000 0.000 0.261 91 M C 1.683 177.985 176.300 0.003 0.000 1.067 91 M CA 2.835 58.141 55.300 0.009 0.000 1.116 91 M CB -0.928 31.677 32.600 0.007 0.000 1.348 91 M HN 0.423 nan 8.290 nan 0.000 0.407 92 S N 0.577 116.280 115.700 0.004 0.000 2.400 92 S HA -0.170 4.300 4.470 0.000 0.000 0.232 92 S C 1.422 176.018 174.600 -0.007 0.000 1.025 92 S CA 1.615 59.815 58.200 0.000 0.000 0.993 92 S CB -0.753 62.448 63.200 0.001 0.000 0.808 92 S HN 0.771 nan 8.310 nan 0.000 0.478 93 M N -0.780 118.813 119.600 -0.013 0.000 2.921 93 M HA -0.164 4.316 4.480 0.000 0.000 0.206 93 M C 0.253 176.525 176.300 -0.047 0.000 0.574 93 M CA 0.433 55.715 55.300 -0.031 0.000 0.746 93 M CB -2.362 30.222 32.600 -0.026 0.000 2.693 93 M HN 0.586 nan 8.290 nan 0.000 0.439 94 A N -0.048 122.751 122.820 -0.035 0.000 2.279 94 A HA 0.787 5.107 4.320 0.000 0.000 0.303 94 A C -2.187 175.362 177.584 -0.058 0.000 1.108 94 A CA -1.226 50.793 52.037 -0.030 0.000 0.830 94 A CB 0.211 19.205 19.000 -0.011 0.000 1.106 94 A HN 0.091 nan 8.150 nan 0.000 0.493 95 P HA 0.088 nan 4.420 nan 0.000 0.266 95 P C -0.629 176.625 177.300 -0.077 0.000 1.193 95 P CA 0.293 63.366 63.100 -0.045 0.000 0.770 95 P CB 0.207 31.935 31.700 0.046 0.000 0.836 96 I N 1.866 122.350 120.570 -0.143 0.000 2.428 96 I HA 0.435 4.605 4.170 0.000 0.000 0.296 96 I C 0.946 177.009 176.117 -0.090 0.000 0.985 96 I CA -0.159 61.048 61.300 -0.155 0.000 1.260 96 I CB 0.938 38.727 38.000 -0.351 0.000 1.389 96 I HN 0.400 nan 8.210 nan 0.000 0.484 97 T N 0.448 114.973 114.554 -0.047 0.000 2.841 97 T HA 0.750 5.100 4.350 0.000 0.000 0.296 97 T C 0.284 174.979 174.700 -0.009 0.000 1.166 97 T CA -0.070 62.016 62.100 -0.023 0.000 1.007 97 T CB 1.699 70.559 68.868 -0.013 0.000 1.253 97 T HN 1.199 nan 8.240 nan 0.000 0.511 98 G N 1.333 110.133 108.800 0.000 0.000 2.582 98 G HA2 -0.282 3.678 3.960 0.000 0.000 0.300 98 G HA3 -0.282 3.678 3.960 0.000 0.000 0.300 98 G C 0.770 175.672 174.900 0.004 0.000 1.300 98 G CA 0.702 45.806 45.100 0.006 0.000 0.959 98 G HN 0.899 nan 8.290 nan 0.000 0.548 99 E N 0.981 121.182 120.200 0.002 0.000 2.219 99 E HA -0.146 4.204 4.350 0.000 0.000 0.198 99 E C 2.357 178.959 176.600 0.003 0.000 0.998 99 E CA 1.308 57.705 56.400 -0.005 0.000 0.818 99 E CB -0.353 29.347 29.700 -0.001 0.000 0.741 99 E HN 0.507 nan 8.360 nan 0.000 0.477 100 N N 0.641 119.356 118.700 0.024 0.000 2.430 100 N HA -0.123 4.617 4.740 0.000 0.000 0.186 100 N C 1.877 177.472 175.510 0.143 0.000 1.032 100 N CA 0.619 53.713 53.050 0.074 0.000 0.893 100 N CB -0.124 38.404 38.487 0.068 0.000 0.957 100 N HN 0.320 nan 8.380 nan 0.000 0.442 101 I N 0.659 121.257 120.570 0.047 0.000 2.500 101 I HA -0.168 4.003 4.170 0.000 0.000 0.252 101 I C 2.536 178.658 176.117 0.008 0.000 1.142 101 I CA 0.356 61.671 61.300 0.026 0.000 1.451 101 I CB -0.111 37.827 38.000 -0.103 0.000 1.093 101 I HN 0.008 nan 8.210 nan 0.000 0.430 102 R N 1.886 122.318 120.500 -0.113 0.000 2.159 102 R HA -0.214 4.126 4.340 0.000 0.000 0.249 102 R C -0.688 175.552 176.300 -0.100 0.000 1.136 102 R CA 2.295 58.291 56.100 -0.173 0.000 0.951 102 R CB -1.511 28.726 30.300 -0.106 0.000 0.876 102 R HN 0.192 nan 8.270 nan 0.000 0.440 103 P HA -0.107 nan 4.420 nan 0.000 0.223 103 P C 0.256 177.363 177.300 -0.322 0.000 1.144 103 P CA 1.210 64.177 63.100 -0.221 0.000 0.783 103 P CB 0.003 31.505 31.700 -0.331 0.000 0.771 104 F N -1.733 118.169 119.950 -0.081 0.000 2.754 104 F HA 0.106 4.633 4.527 0.000 0.000 0.297 104 F C 1.132 176.908 175.800 -0.040 0.000 1.122 104 F CA -0.022 57.957 58.000 -0.035 0.000 1.400 104 F CB -0.097 38.883 39.000 -0.034 0.000 1.117 104 F HN -0.212 nan 8.300 nan 0.000 0.587 105 I N 0.282 120.867 120.570 0.025 0.000 2.342 105 I HA 0.116 4.286 4.170 0.000 0.000 0.291 105 I C 0.739 176.922 176.117 0.111 0.000 1.010 105 I CA -0.575 60.733 61.300 0.013 0.000 1.308 105 I CB 0.786 38.602 38.000 -0.307 0.000 1.400 105 I HN -0.140 nan 8.210 nan 0.000 0.488 106 S N 7.085 122.904 115.700 0.197 0.000 2.585 106 S HA 0.327 4.797 4.470 0.000 0.000 0.273 106 S C 0.229 174.953 174.600 0.206 0.000 1.339 106 S CA -0.397 57.914 58.200 0.185 0.000 1.028 106 S CB 0.610 63.937 63.200 0.212 0.000 0.906 106 S HN 0.453 nan 8.310 nan 0.000 0.528 107 R N 0.972 121.543 120.500 0.119 0.000 2.720 107 R HA 0.654 4.995 4.340 0.000 0.000 0.272 107 R C -0.281 176.092 176.300 0.121 0.000 0.991 107 R CA -0.531 55.600 56.100 0.052 0.000 1.010 107 R CB 0.792 31.056 30.300 -0.061 0.000 1.141 107 R HN 0.903 nan 8.270 nan 0.000 0.494 108 c N -1.817 116.839 118.600 0.094 0.000 3.236 108 c HA 0.976 5.547 4.570 0.000 0.000 0.312 108 c C -0.635 173.451 174.090 -0.007 0.000 1.374 108 c CA -1.203 55.130 56.329 0.006 0.000 1.455 108 c CB 1.518 44.025 42.510 -0.006 0.000 1.834 108 c HN 0.825 nan 8.230 nan 0.000 0.460 109 A N 0.451 123.174 122.820 -0.163 0.000 2.398 109 A HA 0.769 5.089 4.320 0.000 0.000 0.301 109 A C -1.279 176.086 177.584 -0.365 0.000 1.041 109 A CA -0.387 51.468 52.037 -0.303 0.000 0.711 109 A CB 1.305 20.174 19.000 -0.219 0.000 1.240 109 A HN 1.357 nan 8.150 nan 0.000 0.420 110 V N 1.671 121.252 119.914 -0.554 0.000 2.370 110 V HA 0.447 4.567 4.120 0.000 0.000 0.283 110 V C -0.304 175.600 176.094 -0.315 0.000 1.023 110 V CA -0.347 61.672 62.300 -0.468 0.000 0.857 110 V CB 0.697 32.032 31.823 -0.814 0.000 0.985 110 V HN 1.027 nan 8.190 nan 0.000 0.443 111 c N 3.463 121.977 118.600 -0.143 0.000 2.614 111 c HA 0.585 5.155 4.570 0.000 0.000 0.320 111 c C 0.105 174.197 174.090 0.002 0.000 1.200 111 c CA -1.091 55.198 56.329 -0.067 0.000 1.700 111 c CB 1.424 43.918 42.510 -0.026 0.000 2.275 111 c HN 0.911 nan 8.230 nan 0.000 0.492 112 E N 1.201 121.415 120.200 0.023 0.000 2.167 112 E HA 0.574 4.924 4.350 0.000 0.000 0.284 112 E C -0.418 176.231 176.600 0.082 0.000 1.016 112 E CA -0.084 56.356 56.400 0.067 0.000 0.817 112 E CB 0.852 30.588 29.700 0.060 0.000 1.080 112 E HN 0.863 nan 8.360 nan 0.000 0.397 113 A N 5.346 128.243 122.820 0.127 0.000 2.325 113 A HA 0.474 4.794 4.320 0.000 0.000 0.333 113 A C -1.907 175.741 177.584 0.107 0.000 1.155 113 A CA -1.399 50.683 52.037 0.074 0.000 0.814 113 A CB 0.932 19.945 19.000 0.021 0.000 1.206 113 A HN 0.675 nan 8.150 nan 0.000 0.482 114 P HA 0.130 nan 4.420 nan 0.000 0.231 114 P C 0.364 177.507 177.300 -0.262 0.000 1.168 114 P CA 1.434 64.528 63.100 -0.009 0.000 0.779 114 P CB 0.389 32.066 31.700 -0.037 0.000 0.844 115 A N -1.030 121.452 122.820 -0.564 0.000 2.564 115 A HA 0.678 4.998 4.320 0.000 0.000 0.288 115 A C -0.506 176.420 177.584 -1.096 0.000 1.164 115 A CA -0.704 50.749 52.037 -0.974 0.000 0.712 115 A CB 0.549 19.203 19.000 -0.576 0.000 1.303 115 A HN -0.086 nan 8.150 nan 0.000 0.418 116 M N 0.559 119.593 119.600 -0.943 0.000 2.245 116 M HA 0.424 4.904 4.480 0.000 0.000 0.330 116 M C -0.581 175.632 176.300 -0.144 0.000 1.098 116 M CA 0.646 55.699 55.300 -0.413 0.000 1.172 116 M CB 0.585 33.095 32.600 -0.150 0.000 1.467 116 M HN 0.412 nan 8.290 nan 0.000 0.454 117 V N 5.351 125.298 119.914 0.054 0.000 2.735 117 V HA 0.724 4.844 4.120 0.000 0.000 0.310 117 V C -0.315 175.864 176.094 0.142 0.000 1.061 117 V CA -0.835 61.534 62.300 0.115 0.000 0.913 117 V CB 1.747 33.564 31.823 -0.010 0.000 1.005 117 V HN 1.002 nan 8.190 nan 0.000 0.428 118 M N 2.909 122.558 119.600 0.080 0.000 2.716 118 M HA 1.020 5.500 4.480 0.000 0.000 0.278 118 M C -1.245 174.950 176.300 -0.175 0.000 1.281 118 M CA -0.759 54.503 55.300 -0.064 0.000 0.814 118 M CB 2.417 34.901 32.600 -0.192 0.000 1.719 118 M HN 0.660 nan 8.290 nan 0.000 0.457 119 A N 1.243 123.958 122.820 -0.175 0.000 2.365 119 A HA 0.861 5.181 4.320 0.000 0.000 0.318 119 A C -0.787 176.614 177.584 -0.305 0.000 1.091 119 A CA -0.670 51.220 52.037 -0.245 0.000 0.763 119 A CB 1.590 20.497 19.000 -0.156 0.000 1.248 119 A HN 1.322 nan 8.150 nan 0.000 0.442 120 V N -0.086 119.586 119.914 -0.403 0.000 2.735 120 V HA 0.704 4.824 4.120 0.000 0.000 0.310 120 V C -0.753 175.058 176.094 -0.471 0.000 1.061 120 V CA -0.750 61.349 62.300 -0.334 0.000 0.913 120 V CB 1.695 33.366 31.823 -0.253 0.000 1.005 120 V HN 0.887 nan 8.190 nan 0.000 0.428 121 H N 2.450 121.501 119.070 -0.031 0.000 2.538 121 H HA 0.459 5.015 4.556 0.000 0.000 0.353 121 H C 0.630 175.954 175.328 -0.006 0.000 1.109 121 H CA 0.134 56.185 56.048 0.005 0.000 1.192 121 H CB 2.462 32.246 29.762 0.037 0.000 1.555 121 H HN 0.888 nan 8.280 nan 0.000 0.518 122 S N 1.470 117.228 115.700 0.096 0.000 2.470 122 S HA -0.076 4.394 4.470 0.000 0.000 0.222 122 S C 0.618 175.252 174.600 0.057 0.000 1.024 122 S CA 0.110 58.338 58.200 0.047 0.000 0.931 122 S CB 0.204 63.412 63.200 0.014 0.000 0.791 122 S HN 0.741 nan 8.310 nan 0.000 0.513 123 Q N 1.178 121.032 119.800 0.090 0.000 2.494 123 Q HA -0.150 4.190 4.340 0.000 0.000 0.272 123 Q C -0.089 175.933 176.000 0.037 0.000 1.145 123 Q CA 0.959 56.804 55.803 0.069 0.000 0.943 123 Q CB -2.581 26.184 28.738 0.046 0.000 1.338 123 Q HN 0.921 nan 8.270 nan 0.000 0.492 124 T N -3.747 110.825 114.554 0.029 0.000 2.787 124 T HA 0.643 4.993 4.350 0.000 0.000 0.297 124 T C 0.759 175.455 174.700 -0.007 0.000 1.221 124 T CA -0.472 61.627 62.100 -0.003 0.000 1.006 124 T CB 0.906 69.767 68.868 -0.011 0.000 1.328 124 T HN 0.325 nan 8.240 nan 0.000 0.509 125 I N -1.776 118.776 120.570 -0.030 0.000 3.444 125 I HA 0.178 4.348 4.170 0.000 0.000 0.287 125 I C 0.296 176.392 176.117 -0.035 0.000 1.302 125 I CA -0.101 61.180 61.300 -0.032 0.000 1.368 125 I CB -0.316 37.656 38.000 -0.046 0.000 1.048 125 I HN 0.327 nan 8.210 nan 0.000 0.487 126 Q N 1.809 121.591 119.800 -0.030 0.000 2.259 126 Q HA 0.387 4.727 4.340 0.000 0.000 0.246 126 Q C -0.072 175.906 176.000 -0.037 0.000 0.920 126 Q CA -0.673 55.111 55.803 -0.031 0.000 0.895 126 Q CB 2.202 30.925 28.738 -0.024 0.000 1.220 126 Q HN 0.207 nan 8.270 nan 0.000 0.439 127 I N 4.514 125.058 120.570 -0.044 0.000 2.496 127 I HA 0.119 4.289 4.170 0.000 0.000 0.285 127 I C -1.795 174.295 176.117 -0.045 0.000 1.080 127 I CA -2.060 59.209 61.300 -0.052 0.000 1.404 127 I CB 0.120 38.091 38.000 -0.048 0.000 1.403 127 I HN 0.274 nan 8.210 nan 0.000 0.539 128 P HA 0.195 nan 4.420 nan 0.000 0.280 128 P C -0.806 176.452 177.300 -0.070 0.000 1.244 128 P CA -0.587 62.478 63.100 -0.059 0.000 0.784 128 P CB 0.889 32.546 31.700 -0.071 0.000 0.913 129 Q N 1.023 120.786 119.800 -0.061 0.000 2.327 129 Q HA 0.192 4.532 4.340 0.000 0.000 0.254 129 Q C 0.003 175.951 176.000 -0.087 0.000 0.952 129 Q CA -0.260 55.508 55.803 -0.058 0.000 0.884 129 Q CB 0.614 29.328 28.738 -0.040 0.000 1.224 129 Q HN 0.521 nan 8.270 nan 0.000 0.422 130 c N 3.912 122.466 118.600 -0.076 0.000 2.703 130 c HA 0.164 4.734 4.570 0.000 0.000 0.411 130 c C -1.691 172.333 174.090 -0.111 0.000 1.290 130 c CA -0.929 55.337 56.329 -0.104 0.000 2.054 130 c CB -0.720 41.781 42.510 -0.014 0.000 2.732 130 c HN 0.656 nan 8.230 nan 0.000 0.650 131 P HA 0.142 nan 4.420 nan 0.000 0.272 131 P C -0.378 176.968 177.300 0.076 0.000 1.223 131 P CA 0.104 63.081 63.100 -0.204 0.000 0.784 131 P CB 0.235 31.584 31.700 -0.585 0.000 0.923 132 T N 1.938 116.550 114.554 0.097 0.000 2.871 132 T HA 0.314 4.664 4.350 0.000 0.000 0.296 132 T C 1.333 176.188 174.700 0.258 0.000 0.998 132 T CA 1.442 63.624 62.100 0.136 0.000 1.162 132 T CB -0.529 68.387 68.868 0.080 0.000 0.947 132 T HN 0.823 nan 8.240 nan 0.000 0.536 133 G N 2.373 111.288 108.800 0.191 0.000 2.179 133 G HA2 -0.175 3.786 3.960 0.000 0.000 0.220 133 G HA3 -0.175 3.786 3.960 0.000 0.000 0.220 133 G C -0.312 174.602 174.900 0.024 0.000 0.990 133 G CA -0.721 44.435 45.100 0.093 0.000 0.646 133 G HN 0.630 nan 8.290 nan 0.000 0.517 134 W N 1.156 122.423 121.300 -0.055 0.000 2.666 134 W HA 0.777 5.437 4.660 0.000 0.000 0.334 134 W C 0.239 176.717 176.519 -0.068 0.000 1.051 134 W CA -0.726 56.576 57.345 -0.071 0.000 1.224 134 W CB 1.775 31.186 29.460 -0.081 0.000 1.405 134 W HN 0.106 nan 8.180 nan 0.000 0.513 135 S N 1.063 116.840 115.700 0.127 0.000 2.525 135 S HA 0.389 4.859 4.470 0.000 0.000 0.290 135 S C -0.171 174.455 174.600 0.043 0.000 1.152 135 S CA -0.721 57.513 58.200 0.056 0.000 1.072 135 S CB 1.556 64.759 63.200 0.005 0.000 1.027 135 S HN 0.376 nan 8.310 nan 0.000 0.500 136 S N 2.180 117.892 115.700 0.020 0.000 2.531 136 S HA 0.290 4.760 4.470 0.000 0.000 0.279 136 S C 0.792 175.390 174.600 -0.004 0.000 1.305 136 S CA -0.539 57.656 58.200 -0.008 0.000 1.058 136 S CB -0.107 63.096 63.200 0.004 0.000 0.899 136 S HN 0.658 nan 8.310 nan 0.000 0.493 137 L N 3.336 124.522 121.223 -0.061 0.000 2.467 137 L HA 0.417 4.757 4.340 0.000 0.000 0.213 137 L C -0.016 176.981 176.870 0.211 0.000 1.053 137 L CA -0.095 54.745 54.840 0.001 0.000 0.847 137 L CB 0.181 42.129 42.059 -0.185 0.000 1.075 137 L HN 0.889 nan 8.230 nan 0.000 0.479 138 W N 0.312 121.629 121.300 0.029 0.000 3.064 138 W HA 0.507 5.167 4.660 0.000 0.000 0.328 138 W C -1.823 174.705 176.519 0.016 0.000 1.210 138 W CA -1.844 55.519 57.345 0.029 0.000 1.178 138 W CB -0.217 29.270 29.460 0.046 0.000 1.416 138 W HN -0.060 nan 8.180 nan 0.000 0.568 139 I N 0.817 121.616 120.570 0.382 0.000 2.910 139 I HA 1.112 5.282 4.170 0.000 0.000 0.310 139 I C 0.258 176.542 176.117 0.277 0.000 1.043 139 I CA -0.712 60.715 61.300 0.212 0.000 1.053 139 I CB 1.896 39.936 38.000 0.066 0.000 1.242 139 I HN 1.123 nan 8.210 nan 0.000 0.452 140 G N 1.597 110.466 108.800 0.114 0.000 2.450 140 G HA2 0.417 4.377 3.960 0.000 0.000 0.273 140 G HA3 0.417 4.377 3.960 0.000 0.000 0.273 140 G C -2.278 172.540 174.900 -0.137 0.000 1.221 140 G CA -0.670 44.492 45.100 0.103 0.000 0.900 140 G HN 0.575 nan 8.290 nan 0.000 0.483 141 Y N 0.604 121.125 120.300 0.368 0.000 2.393 141 Y HA 0.586 5.136 4.550 0.000 0.000 0.341 141 Y C 0.624 176.922 175.900 0.664 0.000 0.988 141 Y CA -0.685 57.685 58.100 0.450 0.000 1.078 141 Y CB 2.420 41.123 38.460 0.404 0.000 1.203 141 Y HN 0.295 nan 8.280 nan 0.000 0.453 142 S N 3.921 120.077 115.700 0.759 0.000 2.519 142 S HA 0.044 4.514 4.470 0.000 0.000 0.320 142 S C -0.760 174.301 174.600 0.768 0.000 1.179 142 S CA -0.075 58.542 58.200 0.695 0.000 1.173 142 S CB -0.862 62.625 63.200 0.478 0.000 1.224 142 S HN 0.402 nan 8.310 nan 0.000 0.542 143 F N 4.793 124.943 119.950 0.334 0.000 2.391 143 F HA 0.401 4.928 4.527 0.000 0.000 0.359 143 F C 0.629 176.361 175.800 -0.114 0.000 1.122 143 F CA -0.951 56.952 58.000 -0.161 0.000 1.120 143 F CB 0.531 39.385 39.000 -0.244 0.000 1.142 143 F HN 0.285 nan 8.300 nan 0.000 0.483 144 V N 5.924 125.613 119.914 -0.376 0.000 2.627 144 V HA 0.138 4.258 4.120 0.000 0.000 0.239 144 V C 0.575 176.325 176.094 -0.573 0.000 1.077 144 V CA 1.348 63.423 62.300 -0.374 0.000 1.103 144 V CB -0.380 31.333 31.823 -0.183 0.000 0.802 144 V HN 0.780 nan 8.190 nan 0.000 0.482 145 M N -0.327 118.904 119.600 -0.615 0.000 3.331 145 M HA 0.612 5.092 4.480 0.000 0.000 0.281 145 M C -1.465 174.639 176.300 -0.327 0.000 1.338 145 M CA -0.791 54.132 55.300 -0.629 0.000 0.827 145 M CB 2.321 34.566 32.600 -0.593 0.000 1.674 145 M HN 0.301 nan 8.290 nan 0.000 0.477 146 H N -1.383 117.551 119.070 -0.226 0.000 3.003 146 H HA 0.762 5.318 4.556 0.000 0.000 0.327 146 H C -2.020 173.292 175.328 -0.027 0.000 1.353 146 H CA -0.328 55.772 56.048 0.087 0.000 1.142 146 H CB 1.695 31.470 29.762 0.021 0.000 1.864 146 H HN 1.007 nan 8.280 nan 0.000 0.529 147 T N -1.686 113.074 114.554 0.342 0.000 2.923 147 T HA 0.588 4.938 4.350 0.000 0.000 0.311 147 T C -0.414 174.493 174.700 0.345 0.000 1.183 147 T CA -0.240 61.979 62.100 0.198 0.000 1.020 147 T CB 2.685 71.695 68.868 0.236 0.000 1.165 147 T HN 0.712 nan 8.240 nan 0.000 0.482 148 S N 0.461 116.298 115.700 0.227 0.000 4.019 148 S HA 0.768 5.238 4.470 0.000 0.000 0.199 148 S C 0.121 174.815 174.600 0.157 0.000 1.177 148 S CA 0.106 58.476 58.200 0.283 0.000 1.478 148 S CB -0.133 63.337 63.200 0.451 0.000 1.580 148 S HN 1.477 nan 8.310 nan 0.000 0.766 149 A N 0.495 123.390 122.820 0.125 0.000 2.567 149 A HA 0.447 4.767 4.320 0.000 0.000 0.240 149 A C 1.368 178.930 177.584 -0.037 0.000 1.053 149 A CA 0.854 52.876 52.037 -0.025 0.000 0.755 149 A CB -1.466 17.337 19.000 -0.328 0.000 0.978 149 A HN 2.042 nan 8.150 nan 0.000 0.507 150 G N 1.142 109.948 108.800 0.010 0.000 2.187 150 G HA2 0.074 4.034 3.960 0.000 0.000 0.261 150 G HA3 0.074 4.034 3.960 0.000 0.000 0.261 150 G C 1.144 176.061 174.900 0.029 0.000 1.000 150 G CA 1.252 46.365 45.100 0.023 0.000 0.718 150 G HN 2.719 nan 8.290 nan 0.000 0.519 151 A N -2.362 120.490 122.820 0.053 0.000 2.861 151 A HA -0.188 4.132 4.320 0.000 0.000 0.261 151 A C 0.830 178.421 177.584 0.012 0.000 1.351 151 A CA 2.402 54.481 52.037 0.070 0.000 0.904 151 A CB -1.266 17.776 19.000 0.071 0.000 1.076 151 A HN 0.971 nan 8.150 nan 0.000 0.729 152 E N -0.689 119.504 120.200 -0.011 0.000 2.314 152 E HA 0.640 4.990 4.350 0.000 0.000 0.262 152 E C 0.755 177.269 176.600 -0.144 0.000 1.093 152 E CA 0.796 57.158 56.400 -0.062 0.000 0.908 152 E CB 1.382 31.071 29.700 -0.018 0.000 1.091 152 E HN 1.336 nan 8.360 nan 0.000 0.425 153 G N -0.363 108.239 108.800 -0.331 0.000 2.335 153 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 153 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 153 G C -1.045 173.320 174.900 -0.892 0.000 1.261 153 G CA 0.123 44.737 45.100 -0.809 0.000 0.871 153 G HN 0.666 nan 8.290 nan 0.000 0.491 154 S N -2.208 112.724 115.700 -1.280 0.000 2.790 154 S HA 0.965 5.435 4.470 0.000 0.000 0.292 154 S C -0.041 173.947 174.600 -1.020 0.000 1.197 154 S CA 0.287 57.952 58.200 -0.891 0.000 0.851 154 S CB 1.438 64.270 63.200 -0.613 0.000 1.217 154 S HN 2.435 nan 8.310 nan 0.000 0.526 155 G N -0.572 107.873 108.800 -0.592 0.000 2.721 155 G HA2 0.622 4.582 3.960 0.000 0.000 0.296 155 G HA3 0.622 4.582 3.960 0.000 0.000 0.296 155 G C -2.096 172.616 174.900 -0.314 0.000 1.383 155 G CA -0.710 44.083 45.100 -0.513 0.000 0.788 155 G HN 0.584 nan 8.290 nan 0.000 0.500 156 Q N -0.608 119.017 119.800 -0.292 0.000 2.297 156 Q HA 0.681 5.021 4.340 0.000 0.000 0.268 156 Q C -0.188 175.752 176.000 -0.101 0.000 1.045 156 Q CA -0.896 54.819 55.803 -0.146 0.000 0.861 156 Q CB 2.040 30.723 28.738 -0.091 0.000 1.344 156 Q HN 0.818 nan 8.270 nan 0.000 0.452 157 A N 2.142 124.943 122.820 -0.033 0.000 2.362 157 A HA 0.292 4.612 4.320 0.000 0.000 0.276 157 A C 0.922 178.525 177.584 0.031 0.000 1.153 157 A CA -0.325 51.704 52.037 -0.014 0.000 0.813 157 A CB -0.066 18.940 19.000 0.010 0.000 1.081 157 A HN 0.821 nan 8.150 nan 0.000 0.507 158 L N 2.034 123.267 121.223 0.016 0.000 2.450 158 L HA -0.175 4.165 4.340 0.000 0.000 0.224 158 L C 2.381 179.371 176.870 0.199 0.000 1.149 158 L CA 1.296 56.190 54.840 0.090 0.000 0.816 158 L CB -0.224 41.818 42.059 -0.029 0.000 0.932 158 L HN 0.840 nan 8.230 nan 0.000 0.449 159 A N -1.516 121.360 122.820 0.094 0.000 2.308 159 A HA 0.080 4.400 4.320 0.000 0.000 0.217 159 A C 1.158 178.770 177.584 0.045 0.000 1.216 159 A CA 0.081 52.149 52.037 0.051 0.000 0.864 159 A CB 0.054 19.066 19.000 0.019 0.000 0.902 159 A HN 0.245 nan 8.150 nan 0.000 0.499 160 S N -0.233 115.517 115.700 0.084 0.000 2.541 160 S HA 0.449 4.919 4.470 0.000 0.000 0.283 160 S C -1.952 172.720 174.600 0.121 0.000 1.196 160 S CA -1.447 56.808 58.200 0.092 0.000 1.062 160 S CB 1.178 64.439 63.200 0.102 0.000 1.009 160 S HN 0.044 nan 8.310 nan 0.000 0.502 161 P HA 0.030 nan 4.420 nan 0.000 0.223 161 P C 1.354 178.863 177.300 0.349 0.000 1.144 161 P CA 0.873 64.064 63.100 0.151 0.000 0.783 161 P CB -0.144 31.613 31.700 0.095 0.000 0.771 162 G N 0.061 109.041 108.800 0.300 0.000 2.470 162 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 162 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 162 G C 1.393 176.498 174.900 0.343 0.000 1.121 162 G CA 0.942 46.239 45.100 0.329 0.000 0.766 162 G HN 0.422 nan 8.290 nan 0.000 0.553 163 S N -1.927 113.959 115.700 0.310 0.000 2.631 163 S HA 0.177 4.647 4.470 0.000 0.000 0.217 163 S C 0.563 175.468 174.600 0.507 0.000 0.958 163 S CA -0.198 58.211 58.200 0.349 0.000 0.920 163 S CB -0.266 63.108 63.200 0.290 0.000 0.776 163 S HN 0.169 nan 8.310 nan 0.000 0.517 164 c N 2.537 121.425 118.600 0.481 0.000 2.647 164 c HA 0.542 5.112 4.570 0.000 0.000 0.273 164 c C -0.190 174.243 174.090 0.572 0.000 1.088 164 c CA -1.119 55.515 56.329 0.507 0.000 1.529 164 c CB -1.308 41.414 42.510 0.353 0.000 1.810 164 c HN 0.632 nan 8.230 nan 0.000 0.422 165 L N 4.527 126.068 121.223 0.530 0.000 2.367 165 L HA 0.264 4.604 4.340 0.000 0.000 0.275 165 L C 1.381 178.501 176.870 0.416 0.000 1.129 165 L CA 0.259 55.340 54.840 0.402 0.000 0.839 165 L CB 1.020 43.261 42.059 0.303 0.000 1.133 165 L HN 0.656 nan 8.230 nan 0.000 0.453 166 E N 1.367 121.702 120.200 0.225 0.000 2.274 166 E HA -0.044 4.306 4.350 0.000 0.000 0.194 166 E C -0.224 176.543 176.600 0.278 0.000 0.996 166 E CA 0.705 57.216 56.400 0.185 0.000 0.840 166 E CB 0.336 29.992 29.700 -0.074 0.000 0.772 166 E HN 0.495 nan 8.360 nan 0.000 0.491 167 E N 0.554 120.891 120.200 0.229 0.000 2.216 167 E HA 0.135 4.485 4.350 0.000 0.000 0.260 167 E C -1.204 175.447 176.600 0.086 0.000 0.880 167 E CA -0.600 55.896 56.400 0.160 0.000 0.765 167 E CB 1.263 31.005 29.700 0.070 0.000 1.174 167 E HN -0.008 nan 8.360 nan 0.000 0.417 168 F N 4.185 123.945 119.950 -0.316 0.000 2.484 168 F HA 0.213 4.740 4.527 0.000 0.000 0.360 168 F C -0.104 175.506 175.800 -0.317 0.000 1.101 168 F CA 0.070 57.720 58.000 -0.583 0.000 1.251 168 F CB 0.468 38.666 39.000 -1.336 0.000 1.132 168 F HN 0.166 nan 8.300 nan 0.000 0.570 169 R N 4.360 124.309 120.500 -0.919 0.000 2.533 169 R HA 0.178 4.518 4.340 0.000 0.000 0.288 169 R C 0.419 176.323 176.300 -0.659 0.000 1.039 169 R CA -0.532 55.244 56.100 -0.540 0.000 0.909 169 R CB 1.634 31.814 30.300 -0.198 0.000 1.195 169 R HN 0.740 nan 8.270 nan 0.000 0.438 170 S N 1.203 116.640 115.700 -0.438 0.000 2.399 170 S HA -0.095 4.375 4.470 0.000 0.000 0.231 170 S C 0.955 175.524 174.600 -0.052 0.000 1.022 170 S CA 1.481 59.575 58.200 -0.177 0.000 0.983 170 S CB 0.178 63.367 63.200 -0.018 0.000 0.803 170 S HN 0.688 nan 8.310 nan 0.000 0.480 171 A N 1.821 124.578 122.820 -0.105 0.000 2.978 171 A HA 0.494 4.814 4.320 0.000 0.000 0.341 171 A C -1.859 175.699 177.584 -0.044 0.000 1.105 171 A CA -1.221 50.755 52.037 -0.101 0.000 0.819 171 A CB 0.653 19.586 19.000 -0.112 0.000 1.080 171 A HN 0.149 nan 8.150 nan 0.000 0.476 172 P HA 0.058 nan 4.420 nan 0.000 0.237 172 P C -0.119 177.301 177.300 0.201 0.000 1.178 172 P CA 0.718 63.841 63.100 0.039 0.000 0.766 172 P CB -0.331 31.312 31.700 -0.096 0.000 0.876 173 F N -1.512 118.539 119.950 0.169 0.000 2.629 173 F HA 0.705 5.232 4.527 0.000 0.000 0.316 173 F C -1.063 174.794 175.800 0.096 0.000 1.081 173 F CA -2.107 55.989 58.000 0.160 0.000 0.954 173 F CB 0.964 40.044 39.000 0.134 0.000 1.337 173 F HN -0.330 nan 8.300 nan 0.000 0.474 174 I N 1.190 121.879 120.570 0.198 0.000 2.646 174 I HA 0.387 4.557 4.170 0.000 0.000 0.299 174 I C -1.095 175.125 176.117 0.171 0.000 1.036 174 I CA -0.661 60.518 61.300 -0.202 0.000 1.074 174 I CB 1.989 39.716 38.000 -0.455 0.000 1.258 174 I HN 0.936 nan 8.210 nan 0.000 0.430 175 E N 6.377 126.617 120.200 0.066 0.000 2.197 175 E HA 0.410 4.760 4.350 0.000 0.000 0.281 175 E C -1.657 174.783 176.600 -0.266 0.000 0.995 175 E CA -0.554 55.831 56.400 -0.023 0.000 0.808 175 E CB 1.189 31.076 29.700 0.312 0.000 1.093 175 E HN 0.647 nan 8.360 nan 0.000 0.394 176 c N 3.210 121.553 118.600 -0.428 0.000 2.667 176 c HA 0.586 5.156 4.570 0.000 0.000 0.323 176 c C -0.794 172.913 174.090 -0.638 0.000 1.214 176 c CA -0.700 55.353 56.329 -0.460 0.000 1.721 176 c CB 0.898 43.358 42.510 -0.082 0.000 2.275 176 c HN 0.874 nan 8.230 nan 0.000 0.491 177 H N -0.830 118.169 119.070 -0.119 0.000 2.771 177 H HA 0.467 5.023 4.556 0.000 0.000 0.367 177 H C 1.085 176.273 175.328 -0.234 0.000 1.172 177 H CA -0.090 55.811 56.048 -0.246 0.000 1.186 177 H CB 0.942 30.538 29.762 -0.277 0.000 1.790 177 H HN 0.761 nan 8.280 nan 0.000 0.556 178 G N 0.177 108.872 108.800 -0.175 0.000 2.462 178 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 178 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 178 G C 1.483 176.248 174.900 -0.226 0.000 1.121 178 G CA 0.408 45.346 45.100 -0.270 0.000 0.758 178 G HN 0.546 nan 8.290 nan 0.000 0.559 179 R N -0.265 120.150 120.500 -0.141 0.000 2.159 179 R HA 0.006 4.346 4.340 0.000 0.000 0.237 179 R C 2.039 178.291 176.300 -0.080 0.000 1.131 179 R CA 0.960 56.995 56.100 -0.108 0.000 0.982 179 R CB -0.146 30.110 30.300 -0.074 0.000 0.868 179 R HN 0.485 nan 8.270 nan 0.000 0.453 180 G N -0.148 108.614 108.800 -0.064 0.000 2.192 180 G HA2 -0.234 3.726 3.960 0.000 0.000 0.193 180 G HA3 -0.234 3.726 3.960 0.000 0.000 0.193 180 G C 0.205 175.097 174.900 -0.014 0.000 0.999 180 G CA 0.198 45.269 45.100 -0.047 0.000 0.659 180 G HN 0.435 nan 8.290 nan 0.000 0.503 181 T N -1.405 113.168 114.554 0.033 0.000 2.907 181 T HA 0.690 5.040 4.350 0.000 0.000 0.284 181 T C 0.101 174.787 174.700 -0.025 0.000 1.004 181 T CA -0.148 61.990 62.100 0.063 0.000 1.063 181 T CB 2.558 71.539 68.868 0.189 0.000 0.992 181 T HN 0.765 nan 8.240 nan 0.000 0.483 182 c N 2.387 120.936 118.600 -0.085 0.000 2.994 182 c HA 0.933 5.503 4.570 0.000 0.000 0.305 182 c C -0.225 173.736 174.090 -0.216 0.000 1.251 182 c CA -0.699 55.516 56.329 -0.190 0.000 1.478 182 c CB 1.796 44.186 42.510 -0.200 0.000 1.922 182 c HN 1.132 nan 8.230 nan 0.000 0.472 183 N N -0.814 117.725 118.700 -0.268 0.000 3.355 183 N HA 0.350 5.090 4.740 0.000 0.000 0.238 183 N C -2.293 172.905 175.510 -0.520 0.000 1.466 183 N CA -0.554 52.239 53.050 -0.428 0.000 0.882 183 N CB 0.773 38.940 38.487 -0.534 0.000 1.406 183 N HN 0.650 nan 8.380 nan 0.000 0.500 184 Y N 0.868 120.899 120.300 -0.449 0.000 2.331 184 Y HA 0.481 5.032 4.550 0.000 0.000 0.338 184 Y C -0.497 175.135 175.900 -0.447 0.000 0.992 184 Y CA -0.244 57.681 58.100 -0.292 0.000 1.121 184 Y CB 0.978 39.322 38.460 -0.192 0.000 1.184 184 Y HN 0.313 nan 8.280 nan 0.000 0.469 185 Y N 0.200 120.581 120.300 0.136 0.000 2.468 185 Y HA 0.479 5.029 4.550 0.000 0.000 0.342 185 Y C 1.010 176.927 175.900 0.028 0.000 1.021 185 Y CA -0.889 57.266 58.100 0.091 0.000 1.079 185 Y CB 1.868 40.398 38.460 0.116 0.000 1.226 185 Y HN 0.721 nan 8.280 nan 0.000 0.460 186 A N 1.514 124.426 122.820 0.153 0.000 2.024 186 A HA -0.238 4.082 4.320 0.000 0.000 0.220 186 A C 1.726 179.255 177.584 -0.091 0.000 1.164 186 A CA 2.051 54.103 52.037 0.025 0.000 0.643 186 A CB -0.665 18.358 19.000 0.039 0.000 0.806 186 A HN 0.850 nan 8.150 nan 0.000 0.451 187 N N 0.359 119.034 118.700 -0.042 0.000 2.398 187 N HA 0.225 4.965 4.740 0.000 0.000 0.188 187 N C 0.448 175.772 175.510 -0.311 0.000 1.122 187 N CA 0.682 53.620 53.050 -0.187 0.000 0.866 187 N CB -0.564 37.915 38.487 -0.013 0.000 0.970 187 N HN 0.345 nan 8.380 nan 0.000 0.462 188 A N 0.368 123.097 122.820 -0.151 0.000 2.440 188 A HA 0.417 4.737 4.320 0.000 0.000 0.251 188 A C -1.060 176.411 177.584 -0.188 0.000 1.089 188 A CA -0.147 51.878 52.037 -0.020 0.000 0.779 188 A CB -0.095 18.921 19.000 0.026 0.000 1.022 188 A HN 0.364 nan 8.150 nan 0.000 0.492 189 Y N 0.731 121.177 120.300 0.243 0.000 2.477 189 Y HA 0.476 5.026 4.550 0.000 0.000 0.347 189 Y C 0.511 176.550 175.900 0.231 0.000 0.981 189 Y CA -0.539 57.631 58.100 0.116 0.000 1.033 189 Y CB 2.562 41.016 38.460 -0.009 0.000 1.245 189 Y HN 0.785 nan 8.280 nan 0.000 0.455 190 S N 2.234 118.122 115.700 0.313 0.000 2.473 190 S HA 0.712 5.182 4.470 0.000 0.000 0.307 190 S C -1.270 173.380 174.600 0.083 0.000 1.094 190 S CA -0.675 57.748 58.200 0.371 0.000 1.070 190 S CB 0.737 64.213 63.200 0.461 0.000 1.019 190 S HN 0.425 nan 8.310 nan 0.000 0.480 191 F N 1.763 121.717 119.950 0.007 0.000 2.469 191 F HA 0.694 5.221 4.527 0.000 0.000 0.332 191 F C -0.599 175.098 175.800 -0.171 0.000 1.103 191 F CA -0.580 57.423 58.000 0.006 0.000 0.979 191 F CB 1.408 40.364 39.000 -0.073 0.000 1.137 191 F HN 0.629 nan 8.300 nan 0.000 0.463 192 W N 3.250 124.759 121.300 0.348 0.000 2.950 192 W HA 0.653 5.313 4.660 0.000 0.000 0.340 192 W C -1.212 175.438 176.519 0.218 0.000 1.139 192 W CA -0.960 56.583 57.345 0.329 0.000 1.188 192 W CB 0.829 30.532 29.460 0.404 0.000 1.426 192 W HN 0.170 nan 8.180 nan 0.000 0.531 193 L N 2.846 124.299 121.223 0.383 0.000 2.456 193 L HA 0.414 4.755 4.340 0.000 0.000 0.272 193 L C 0.743 177.764 176.870 0.252 0.000 1.189 193 L CA -0.284 54.685 54.840 0.215 0.000 0.846 193 L CB 0.101 42.219 42.059 0.098 0.000 1.111 193 L HN 0.613 nan 8.230 nan 0.000 0.475 194 A N 1.970 124.898 122.820 0.180 0.000 2.279 194 A HA 0.593 4.913 4.320 0.000 0.000 0.303 194 A C 0.131 177.784 177.584 0.114 0.000 1.108 194 A CA -0.491 51.648 52.037 0.169 0.000 0.830 194 A CB 0.795 19.888 19.000 0.156 0.000 1.106 194 A HN 0.722 nan 8.150 nan 0.000 0.493 195 T N -0.484 114.124 114.554 0.089 0.000 2.907 195 T HA 0.617 4.967 4.350 0.000 0.000 0.298 195 T C -0.212 174.494 174.700 0.010 0.000 1.017 195 T CA -0.000 62.112 62.100 0.021 0.000 1.118 195 T CB 0.000 68.832 68.868 -0.060 0.000 0.948 195 T HN 0.391 nan 8.240 nan 0.000 0.531 196 I N 1.467 122.036 120.570 -0.002 0.000 2.619 196 I HA 0.326 4.496 4.170 0.000 0.000 0.292 196 I C -0.132 175.976 176.117 -0.016 0.000 1.100 196 I CA -0.958 60.336 61.300 -0.009 0.000 1.043 196 I CB 2.574 40.563 38.000 -0.019 0.000 1.239 196 I HN 0.664 nan 8.210 nan 0.000 0.420 197 E N 4.623 124.814 120.200 -0.015 0.000 2.167 197 E HA 0.229 4.579 4.350 0.000 0.000 0.284 197 E C 0.630 177.231 176.600 0.002 0.000 1.016 197 E CA -0.457 55.938 56.400 -0.009 0.000 0.817 197 E CB 1.970 31.665 29.700 -0.008 0.000 1.080 197 E HN 0.459 nan 8.360 nan 0.000 0.397 198 R N 2.388 122.893 120.500 0.009 0.000 2.153 198 R HA -0.238 4.102 4.340 0.000 0.000 0.252 198 R C 1.917 178.246 176.300 0.048 0.000 1.158 198 R CA 2.454 58.570 56.100 0.027 0.000 0.975 198 R CB -0.147 30.171 30.300 0.029 0.000 0.871 198 R HN 0.529 nan 8.270 nan 0.000 0.450 199 S N -0.759 114.964 115.700 0.039 0.000 2.515 199 S HA -0.055 4.415 4.470 0.000 0.000 0.231 199 S C 0.942 175.577 174.600 0.058 0.000 0.987 199 S CA 1.026 59.255 58.200 0.049 0.000 0.936 199 S CB 0.060 63.279 63.200 0.032 0.000 0.766 199 S HN 0.597 nan 8.310 nan 0.000 0.528 200 E N 0.312 120.537 120.200 0.042 0.000 2.526 200 E HA 0.290 4.640 4.350 0.000 0.000 0.208 200 E C 1.347 177.954 176.600 0.012 0.000 0.997 200 E CA -0.220 56.201 56.400 0.036 0.000 0.961 200 E CB -0.125 29.586 29.700 0.019 0.000 1.030 200 E HN 0.463 nan 8.360 nan 0.000 0.483 201 M N 0.253 119.848 119.600 -0.008 0.000 2.113 201 M HA -0.191 4.290 4.480 0.000 0.000 0.255 201 M C 0.873 176.965 176.300 -0.346 0.000 1.073 201 M CA 1.920 57.113 55.300 -0.178 0.000 1.091 201 M CB -0.382 32.099 32.600 -0.199 0.000 1.309 201 M HN 0.103 nan 8.290 nan 0.000 0.407 202 F N 0.541 120.496 119.950 0.008 0.000 2.798 202 F HA 0.273 4.800 4.527 0.000 0.000 0.291 202 F C 0.412 176.217 175.800 0.008 0.000 1.174 202 F CA -0.071 57.934 58.000 0.007 0.000 1.392 202 F CB -0.208 38.795 39.000 0.004 0.000 0.966 202 F HN -0.093 nan 8.300 nan 0.000 0.509 203 K N 0.492 120.942 120.400 0.084 0.000 2.208 203 K HA 0.287 4.607 4.320 0.000 0.000 0.247 203 K C -0.052 176.567 176.600 0.031 0.000 0.953 203 K CA -1.219 55.107 56.287 0.065 0.000 0.837 203 K CB 2.010 34.542 32.500 0.053 0.000 1.131 203 K HN -0.079 nan 8.250 nan 0.000 0.431 204 K N 2.847 123.267 120.400 0.033 0.000 2.491 204 K HA 0.029 4.349 4.320 0.000 0.000 0.279 204 K C -2.227 174.383 176.600 0.015 0.000 1.026 204 K CA -0.881 55.419 56.287 0.021 0.000 1.070 204 K CB 0.116 32.630 32.500 0.022 0.000 0.887 204 K HN 0.182 nan 8.250 nan 0.000 0.481 205 P HA 0.010 nan 4.420 nan 0.000 0.268 205 P C -1.107 176.204 177.300 0.019 0.000 1.205 205 P CA -0.040 63.068 63.100 0.012 0.000 0.771 205 P CB 0.743 32.447 31.700 0.008 0.000 0.858 206 T N 4.639 119.210 114.554 0.028 0.000 2.727 206 T HA 0.309 4.659 4.350 0.000 0.000 0.298 206 T C -1.988 172.722 174.700 0.015 0.000 0.942 206 T CA -1.011 61.105 62.100 0.026 0.000 0.997 206 T CB -0.230 68.661 68.868 0.039 0.000 0.917 206 T HN 0.292 nan 8.240 nan 0.000 0.487 207 P HA 0.303 nan 4.420 nan 0.000 0.266 207 P C -0.648 176.630 177.300 -0.038 0.000 1.195 207 P CA -0.144 62.947 63.100 -0.015 0.000 0.768 207 P CB 0.528 32.222 31.700 -0.010 0.000 0.838 208 S N 0.832 116.486 115.700 -0.077 0.000 2.543 208 S HA 0.545 5.015 4.470 0.000 0.000 0.271 208 S C -1.209 173.312 174.600 -0.131 0.000 1.148 208 S CA -0.546 57.576 58.200 -0.130 0.000 0.914 208 S CB 0.972 64.007 63.200 -0.275 0.000 1.096 208 S HN 0.301 nan 8.310 nan 0.000 0.471 209 T N 5.207 119.700 114.554 -0.101 0.000 2.815 209 T HA 0.517 4.867 4.350 0.000 0.000 0.289 209 T C -0.791 173.862 174.700 -0.079 0.000 1.000 209 T CA -0.388 61.668 62.100 -0.074 0.000 0.958 209 T CB 0.427 69.272 68.868 -0.038 0.000 0.944 209 T HN 0.527 nan 8.240 nan 0.000 0.442 210 L N 3.303 124.475 121.223 -0.086 0.000 2.317 210 L HA 0.601 4.941 4.340 0.000 0.000 0.281 210 L C 0.343 177.191 176.870 -0.038 0.000 1.024 210 L CA -1.007 53.790 54.840 -0.071 0.000 0.810 210 L CB 1.477 43.477 42.059 -0.098 0.000 1.240 210 L HN 0.332 nan 8.230 nan 0.000 0.427 211 K N 1.441 121.824 120.400 -0.029 0.000 2.139 211 K HA 0.696 5.016 4.320 0.000 0.000 0.243 211 K C -0.092 176.493 176.600 -0.024 0.000 0.983 211 K CA -0.895 55.381 56.287 -0.019 0.000 0.890 211 K CB 1.594 34.085 32.500 -0.015 0.000 1.090 211 K HN 0.685 nan 8.250 nan 0.000 0.445 212 A N 0.472 123.281 122.820 -0.018 0.000 2.630 212 A HA 0.137 4.457 4.320 0.000 0.000 0.231 212 A C 1.237 178.801 177.584 -0.034 0.000 1.023 212 A CA 1.402 53.425 52.037 -0.023 0.000 0.773 212 A CB -1.137 17.852 19.000 -0.019 0.000 0.923 212 A HN 0.992 nan 8.150 nan 0.000 0.497 213 G N 0.796 109.568 108.800 -0.047 0.000 2.168 213 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 213 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 213 G C 0.466 175.328 174.900 -0.063 0.000 0.977 213 G CA 1.114 46.182 45.100 -0.054 0.000 0.659 213 G HN 1.275 nan 8.290 nan 0.000 0.533 214 E N -1.145 119.013 120.200 -0.070 0.000 2.702 214 E HA 0.242 4.592 4.350 0.000 0.000 0.225 214 E C 1.952 178.501 176.600 -0.085 0.000 0.942 214 E CA -0.264 56.101 56.400 -0.059 0.000 1.210 214 E CB 0.067 29.750 29.700 -0.029 0.000 1.143 214 E HN 0.215 nan 8.360 nan 0.000 0.544 215 L N 1.357 122.491 121.223 -0.148 0.000 1.955 215 L HA -0.114 4.226 4.340 0.000 0.000 0.213 215 L C 2.118 178.767 176.870 -0.368 0.000 1.072 215 L CA 1.856 56.560 54.840 -0.227 0.000 0.755 215 L CB -0.725 41.185 42.059 -0.248 0.000 0.888 215 L HN 0.093 nan 8.230 nan 0.000 0.432 216 R N -1.174 118.975 120.500 -0.584 0.000 2.377 216 R HA -0.106 4.234 4.340 0.000 0.000 0.207 216 R C 1.953 178.133 176.300 -0.199 0.000 1.075 216 R CA 0.860 56.624 56.100 -0.560 0.000 1.035 216 R CB -0.710 29.237 30.300 -0.588 0.000 0.857 216 R HN 0.351 nan 8.270 nan 0.000 0.475 217 T N -0.605 113.888 114.554 -0.101 0.000 2.962 217 T HA -0.116 4.234 4.350 0.000 0.000 0.270 217 T C 0.700 175.368 174.700 -0.053 0.000 1.088 217 T CA 1.243 63.327 62.100 -0.027 0.000 1.127 217 T CB 0.014 68.917 68.868 0.058 0.000 0.883 217 T HN 0.364 nan 8.240 nan 0.000 0.493 218 H N -0.746 118.277 119.070 -0.080 0.000 2.784 218 H HA 0.446 5.002 4.556 0.000 0.000 0.273 218 H C -0.278 175.050 175.328 -0.000 0.000 1.112 218 H CA -0.327 55.703 56.048 -0.029 0.000 1.162 218 H CB 0.652 30.404 29.762 -0.016 0.000 1.586 218 H HN 0.137 nan 8.280 nan 0.000 0.548 219 V N 1.108 121.051 119.914 0.049 0.000 2.407 219 V HA 0.159 4.279 4.120 0.000 0.000 0.278 219 V C 0.631 176.820 176.094 0.158 0.000 1.037 219 V CA -0.695 61.668 62.300 0.105 0.000 0.900 219 V CB 1.569 33.365 31.823 -0.046 0.000 0.983 219 V HN 0.315 nan 8.190 nan 0.000 0.459 220 S N 5.739 121.569 115.700 0.216 0.000 2.572 220 S HA 0.285 4.755 4.470 0.000 0.000 0.279 220 S C 0.159 174.880 174.600 0.202 0.000 1.341 220 S CA -0.484 57.828 58.200 0.187 0.000 1.043 220 S CB 0.233 63.556 63.200 0.205 0.000 0.887 220 S HN 0.624 nan 8.310 nan 0.000 0.516 221 R N 1.612 122.168 120.500 0.095 0.000 2.596 221 R HA 0.654 4.994 4.340 0.000 0.000 0.267 221 R C -0.085 176.250 176.300 0.058 0.000 1.026 221 R CA -0.602 55.495 56.100 -0.005 0.000 1.087 221 R CB 0.347 30.585 30.300 -0.104 0.000 1.132 221 R HN 0.886 nan 8.270 nan 0.000 0.531 222 c N -1.202 117.397 118.600 -0.001 0.000 3.291 222 c HA 0.730 5.300 4.570 0.000 0.000 0.316 222 c C -0.871 173.160 174.090 -0.097 0.000 1.391 222 c CA -0.901 55.374 56.329 -0.090 0.000 1.394 222 c CB 1.934 44.372 42.510 -0.121 0.000 1.744 222 c HN 0.799 nan 8.230 nan 0.000 0.461 223 Q N 0.552 120.246 119.800 -0.177 0.000 2.315 223 Q HA 0.672 5.013 4.340 0.000 0.000 0.273 223 Q C -1.872 173.969 176.000 -0.265 0.000 1.053 223 Q CA -0.416 55.292 55.803 -0.159 0.000 0.817 223 Q CB 2.433 31.096 28.738 -0.125 0.000 1.326 223 Q HN 0.786 nan 8.270 nan 0.000 0.423 224 V N 3.478 123.156 119.914 -0.393 0.000 2.383 224 V HA 0.468 4.588 4.120 0.000 0.000 0.275 224 V C -0.408 175.460 176.094 -0.376 0.000 1.036 224 V CA -0.304 61.667 62.300 -0.548 0.000 0.889 224 V CB 0.893 31.969 31.823 -1.245 0.000 0.985 224 V HN 0.869 nan 8.190 nan 0.000 0.459 225 c N 5.397 123.868 118.600 -0.214 0.000 2.667 225 c HA 0.768 5.338 4.570 0.000 0.000 0.323 225 c C -0.062 174.140 174.090 0.187 0.000 1.214 225 c CA -0.932 55.388 56.329 -0.015 0.000 1.721 225 c CB 1.613 44.141 42.510 0.030 0.000 2.275 225 c HN 0.910 nan 8.230 nan 0.000 0.491 226 M N 1.852 121.574 119.600 0.204 0.000 2.395 226 M HA 0.457 4.937 4.480 0.000 0.000 0.307 226 M C -0.212 175.983 176.300 -0.176 0.000 1.091 226 M CA -0.336 55.002 55.300 0.062 0.000 0.919 226 M CB 1.143 33.694 32.600 -0.082 0.000 1.662 226 M HN 0.649 nan 8.290 nan 0.000 0.440 227 R N 5.174 125.184 120.500 -0.816 0.000 2.878 227 R HA 0.331 4.671 4.340 0.000 0.000 0.239 227 R C -1.320 174.605 176.300 -0.626 0.000 1.515 227 R CA 0.359 55.699 56.100 -1.267 0.000 1.210 227 R CB -0.694 28.495 30.300 -1.852 0.000 1.209 227 R HN 0.809 nan 8.270 nan 0.000 0.610 228 R N 1.063 121.335 120.500 -0.380 0.000 2.634 228 R HA 0.225 4.565 4.340 0.000 0.000 0.263 228 R C -0.832 175.379 176.300 -0.148 0.000 1.060 228 R CA -0.496 55.458 56.100 -0.243 0.000 0.898 228 R CB 1.423 31.600 30.300 -0.206 0.000 1.253 228 R HN 0.297 nan 8.270 nan 0.000 0.461 229 T N 0.000 114.486 114.554 -0.113 0.000 3.816 229 T HA 0.000 4.350 4.350 0.000 0.000 0.228 229 T CA 0.000 62.058 62.100 -0.071 0.000 1.349 229 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 229 T HN 0.000 nan 8.240 nan 0.000 0.658