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 2cld_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVX XXDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKSDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.243 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 T N 3.767 118.247 114.554 -0.123 0.000 2.761 2 T HA 0.172 4.522 4.350 0.001 0.000 0.287 2 T C -0.434 174.060 174.700 -0.344 0.000 0.931 2 T CA 0.186 62.138 62.100 -0.246 0.000 1.164 2 T CB -0.182 68.530 68.868 -0.259 0.000 0.876 2 T HN 0.488 nan 8.240 nan 0.000 0.534 3 E N 2.404 122.387 120.200 -0.360 0.000 2.231 3 E HA 0.319 4.669 4.350 0.001 0.000 0.277 3 E C -1.031 175.281 176.600 -0.481 0.000 0.999 3 E CA -0.638 55.587 56.400 -0.293 0.000 0.827 3 E CB 1.361 30.975 29.700 -0.142 0.000 1.101 3 E HN 0.609 nan 8.360 nan 0.000 0.393 4 Y N 1.250 121.541 120.300 -0.015 0.000 2.338 4 Y HA 0.231 4.782 4.550 0.001 0.000 0.328 4 Y C -0.137 175.754 175.900 -0.015 0.000 0.965 4 Y CA -0.926 57.166 58.100 -0.013 0.000 1.208 4 Y CB 1.365 39.819 38.460 -0.010 0.000 1.132 4 Y HN 0.142 nan 8.280 nan 0.000 0.469 5 K N 5.679 126.138 120.400 0.098 0.000 2.273 5 K HA 0.424 4.744 4.320 0.001 0.000 0.287 5 K C -0.919 175.664 176.600 -0.028 0.000 1.089 5 K CA -0.072 56.230 56.287 0.025 0.000 0.909 5 K CB 0.574 33.071 32.500 -0.006 0.000 1.123 5 K HN 0.546 nan 8.250 nan 0.000 0.473 6 L N 2.586 123.798 121.223 -0.020 0.000 2.334 6 L HA 0.632 4.972 4.340 0.001 0.000 0.273 6 L C -0.376 176.413 176.870 -0.134 0.000 1.013 6 L CA -1.418 53.379 54.840 -0.072 0.000 0.816 6 L CB 1.754 43.869 42.059 0.093 0.000 1.278 6 L HN 0.196 nan 8.230 nan 0.000 0.431 7 V N 2.114 121.854 119.914 -0.289 0.000 2.638 7 V HA 0.393 4.513 4.120 0.001 0.000 0.306 7 V C -0.315 175.736 176.094 -0.072 0.000 1.052 7 V CA -0.676 61.497 62.300 -0.212 0.000 0.885 7 V CB 2.418 33.983 31.823 -0.431 0.000 0.999 7 V HN 0.435 nan 8.190 nan 0.000 0.424 8 V N 5.427 125.353 119.914 0.020 0.000 2.347 8 V HA 0.604 4.725 4.120 0.001 0.000 0.280 8 V C -0.001 176.100 176.094 0.012 0.000 1.021 8 V CA -0.441 61.865 62.300 0.011 0.000 0.847 8 V CB 1.455 33.299 31.823 0.036 0.000 0.990 8 V HN 0.771 nan 8.190 nan 0.000 0.444 9 V N 2.268 122.168 119.914 -0.022 0.000 2.960 9 V HA 1.162 5.283 4.120 0.001 0.000 0.315 9 V C 0.089 175.939 176.094 -0.408 0.000 1.087 9 V CA 0.014 62.230 62.300 -0.138 0.000 0.982 9 V CB 1.590 33.399 31.823 -0.023 0.000 1.039 9 V HN 1.403 nan 8.190 nan 0.000 0.437 10 G N 0.633 108.932 108.800 -0.835 0.000 2.361 10 G HA2 0.603 4.564 3.960 0.001 0.000 0.305 10 G HA3 0.603 4.564 3.960 0.001 0.000 0.305 10 G C -0.389 174.283 174.900 -0.381 0.000 1.367 10 G CA -0.176 44.383 45.100 -0.902 0.000 0.951 10 G HN 2.010 nan 8.290 nan 0.000 0.615 11 A N -0.470 122.348 122.820 -0.004 0.000 2.507 11 A HA 0.635 4.955 4.320 0.001 0.000 0.235 11 A C 1.388 179.036 177.584 0.108 0.000 1.070 11 A CA 1.030 53.190 52.037 0.205 0.000 0.768 11 A CB 0.008 19.146 19.000 0.231 0.000 1.011 11 A HN 2.392 nan 8.150 nan 0.000 0.502 12 G N -0.456 108.415 108.800 0.118 0.000 2.353 12 G HA2 0.504 4.465 3.960 0.001 0.000 0.239 12 G HA3 0.504 4.465 3.960 0.001 0.000 0.239 12 G C 1.210 176.152 174.900 0.070 0.000 1.295 12 G CA 0.447 45.594 45.100 0.079 0.000 0.884 12 G HN 2.351 nan 8.290 nan 0.000 0.537 13 G N -0.118 108.713 108.800 0.052 0.000 2.175 13 G HA2 -0.213 3.748 3.960 0.001 0.000 0.244 13 G HA3 -0.213 3.748 3.960 0.001 0.000 0.244 13 G C 1.212 176.141 174.900 0.049 0.000 0.982 13 G CA 0.785 45.915 45.100 0.050 0.000 0.641 13 G HN 1.973 nan 8.290 nan 0.000 0.527 14 V N -2.047 117.893 119.914 0.042 0.000 3.306 14 V HA 0.562 4.683 4.120 0.001 0.000 0.264 14 V C 1.852 177.949 176.094 0.005 0.000 1.149 14 V CA 1.606 63.925 62.300 0.030 0.000 1.143 14 V CB -0.051 31.792 31.823 0.034 0.000 0.767 14 V HN 2.247 nan 8.190 nan 0.000 0.476 15 G N 0.317 109.125 108.800 0.013 0.000 2.141 15 G HA2 -0.201 3.759 3.960 0.001 0.000 0.164 15 G HA3 -0.201 3.759 3.960 0.001 0.000 0.164 15 G C 0.540 175.442 174.900 0.002 0.000 1.009 15 G CA 0.259 45.371 45.100 0.020 0.000 0.677 15 G HN 0.467 nan 8.290 nan 0.000 0.508 16 K N 0.484 120.879 120.400 -0.009 0.000 2.032 16 K HA -0.074 4.247 4.320 0.001 0.000 0.209 16 K C 2.573 179.175 176.600 0.003 0.000 1.048 16 K CA 1.816 58.098 56.287 -0.008 0.000 0.927 16 K CB -0.230 32.263 32.500 -0.012 0.000 0.712 16 K HN 0.323 nan 8.250 nan 0.000 0.441 17 S N 0.782 116.477 115.700 -0.010 0.000 2.371 17 S HA -0.080 4.390 4.470 0.001 0.000 0.224 17 S C 2.167 176.716 174.600 -0.084 0.000 1.029 17 S CA 1.026 59.201 58.200 -0.041 0.000 0.978 17 S CB -0.184 63.002 63.200 -0.023 0.000 0.833 17 S HN 0.430 nan 8.310 nan 0.000 0.466 18 A N 1.613 124.403 122.820 -0.051 0.000 1.908 18 A HA -0.040 4.281 4.320 0.001 0.000 0.218 18 A C 2.111 179.702 177.584 0.010 0.000 1.181 18 A CA 1.190 53.206 52.037 -0.035 0.000 0.627 18 A CB -0.778 18.276 19.000 0.090 0.000 0.818 18 A HN 0.442 nan 8.150 nan 0.000 0.445 19 L N -0.844 120.403 121.223 0.040 0.000 2.017 19 L HA -0.175 4.165 4.340 0.001 0.000 0.208 19 L C 2.842 179.783 176.870 0.118 0.000 1.073 19 L CA 1.857 56.759 54.840 0.103 0.000 0.745 19 L CB -0.861 41.261 42.059 0.104 0.000 0.894 19 L HN 0.366 nan 8.230 nan 0.000 0.432 20 T N 0.010 114.584 114.554 0.033 0.000 2.737 20 T HA -0.127 4.224 4.350 0.001 0.000 0.265 20 T C 1.897 176.353 174.700 -0.406 0.000 1.038 20 T CA 1.319 63.311 62.100 -0.180 0.000 1.144 20 T CB -0.192 68.534 68.868 -0.236 0.000 0.866 20 T HN 0.184 nan 8.240 nan 0.000 0.434 21 I N 0.909 121.242 120.570 -0.395 0.000 2.315 21 I HA -0.166 4.004 4.170 0.001 0.000 0.248 21 I C 2.783 178.684 176.117 -0.361 0.000 1.117 21 I CA 1.027 62.066 61.300 -0.435 0.000 1.404 21 I CB -0.300 37.464 38.000 -0.393 0.000 1.071 21 I HN 0.176 nan 8.210 nan 0.000 0.419 22 Q N 1.090 120.749 119.800 -0.235 0.000 2.084 22 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 22 Q C 2.072 177.973 176.000 -0.166 0.000 0.978 22 Q CA 1.720 57.431 55.803 -0.153 0.000 0.844 22 Q CB -0.365 28.354 28.738 -0.031 0.000 0.898 22 Q HN 0.436 nan 8.270 nan 0.000 0.426 23 L N -0.416 120.679 121.223 -0.214 0.000 2.017 23 L HA -0.117 4.223 4.340 0.001 0.000 0.208 23 L C 1.975 178.691 176.870 -0.256 0.000 1.073 23 L CA 1.626 56.292 54.840 -0.290 0.000 0.745 23 L CB -0.349 41.334 42.059 -0.626 0.000 0.894 23 L HN 0.312 nan 8.230 nan 0.000 0.432 24 I N -1.225 119.172 120.570 -0.288 0.000 2.333 24 I HA -0.170 4.001 4.170 0.001 0.000 0.246 24 I C 1.909 177.952 176.117 -0.124 0.000 1.106 24 I CA 1.210 62.390 61.300 -0.200 0.000 1.411 24 I CB -0.565 37.305 38.000 -0.217 0.000 1.082 24 I HN 0.451 nan 8.210 nan 0.000 0.420 25 Q N -0.079 119.627 119.800 -0.156 0.000 2.246 25 Q HA 0.177 4.517 4.340 0.001 0.000 0.222 25 Q C -0.327 175.654 176.000 -0.031 0.000 0.851 25 Q CA -0.131 55.625 55.803 -0.079 0.000 0.945 25 Q CB 0.764 29.442 28.738 -0.101 0.000 1.122 25 Q HN 0.383 nan 8.270 nan 0.000 0.508 26 N N 1.937 120.586 118.700 -0.085 0.000 2.758 26 N HA -0.160 4.581 4.740 0.001 0.000 0.248 26 N C -0.874 174.678 175.510 0.070 0.000 1.076 26 N CA 1.191 54.230 53.050 -0.019 0.000 0.696 26 N CB -1.621 36.871 38.487 0.009 0.000 0.979 26 N HN 0.599 nan 8.380 nan 0.000 0.550 27 H N -2.242 116.833 119.070 0.008 0.000 3.017 27 H HA 0.462 5.018 4.556 0.001 0.000 0.346 27 H C -1.641 173.741 175.328 0.089 0.000 1.286 27 H CA -0.779 55.296 56.048 0.045 0.000 1.120 27 H CB 1.032 30.808 29.762 0.023 0.000 1.860 27 H HN -0.047 nan 8.280 nan 0.000 0.542 28 F N 3.328 123.362 119.950 0.140 0.000 2.408 28 F HA 0.410 4.937 4.527 0.001 0.000 0.344 28 F C -0.099 175.795 175.800 0.157 0.000 1.112 28 F CA -0.417 57.620 58.000 0.061 0.000 1.096 28 F CB 0.915 39.934 39.000 0.031 0.000 1.129 28 F HN 0.535 nan 8.300 nan 0.000 0.486 34 P HA 0.096 nan 4.420 nan 0.000 0.247 34 P C 0.886 178.193 177.300 0.012 0.000 1.225 34 P CA 0.396 63.503 63.100 0.013 0.000 0.768 34 P CB 0.526 32.236 31.700 0.017 0.000 1.020 35 T N -1.791 112.768 114.554 0.007 0.000 3.000 35 T HA 0.150 4.500 4.350 0.001 0.000 0.248 35 T C 0.677 175.370 174.700 -0.013 0.000 1.034 35 T CA -0.142 61.960 62.100 0.003 0.000 1.060 35 T CB -0.031 68.841 68.868 0.007 0.000 0.983 35 T HN -0.158 nan 8.240 nan 0.000 0.482 36 I N 2.881 123.443 120.570 -0.013 0.000 2.474 36 I HA 0.359 4.529 4.170 0.001 0.000 0.287 36 I C 0.157 176.243 176.117 -0.052 0.000 1.048 36 I CA -0.338 60.944 61.300 -0.029 0.000 1.383 36 I CB 1.219 39.209 38.000 -0.017 0.000 1.412 36 I HN 0.301 nan 8.210 nan 0.000 0.531 37 E N 4.955 125.087 120.200 -0.112 0.000 2.158 37 E HA 0.406 4.757 4.350 0.001 0.000 0.271 37 E C -1.487 175.023 176.600 -0.150 0.000 0.911 37 E CA -0.459 55.832 56.400 -0.183 0.000 0.767 37 E CB 1.346 30.791 29.700 -0.424 0.000 1.120 37 E HN 0.555 nan 8.360 nan 0.000 0.405 38 D N 1.207 121.557 120.400 -0.083 0.000 2.639 38 D HA 0.288 4.928 4.640 0.001 0.000 0.271 38 D C -1.625 174.646 176.300 -0.049 0.000 1.254 38 D CA -0.385 53.564 54.000 -0.084 0.000 0.810 38 D CB 1.756 42.451 40.800 -0.175 0.000 1.351 38 D HN 0.319 nan 8.370 nan 0.000 0.427 39 S N 0.172 115.817 115.700 -0.092 0.000 2.537 39 S HA 0.772 5.243 4.470 0.001 0.000 0.301 39 S C -1.068 173.420 174.600 -0.187 0.000 1.092 39 S CA -0.640 57.545 58.200 -0.025 0.000 1.048 39 S CB 1.048 64.266 63.200 0.030 0.000 1.053 39 S HN 0.377 nan 8.310 nan 0.000 0.501 40 Y N 0.316 120.612 120.300 -0.007 0.000 2.509 40 Y HA 0.712 5.262 4.550 0.001 0.000 0.341 40 Y C 0.608 176.493 175.900 -0.026 0.000 1.038 40 Y CA -1.005 57.081 58.100 -0.023 0.000 1.089 40 Y CB 1.927 40.359 38.460 -0.046 0.000 1.241 40 Y HN 0.634 nan 8.280 nan 0.000 0.468 41 R N 1.284 121.859 120.500 0.125 0.000 2.771 41 R HA 0.670 5.011 4.340 0.001 0.000 0.274 41 R C -1.549 174.778 176.300 0.045 0.000 0.987 41 R CA -1.248 54.889 56.100 0.062 0.000 0.908 41 R CB 2.763 33.082 30.300 0.032 0.000 1.213 41 R HN 0.614 nan 8.270 nan 0.000 0.468 42 K N 1.346 121.760 120.400 0.022 0.000 2.569 42 K HA 0.106 4.427 4.320 0.001 0.000 0.259 42 K C -1.774 174.833 176.600 0.012 0.000 0.932 42 K CA -0.591 55.703 56.287 0.011 0.000 0.833 42 K CB 2.379 34.874 32.500 -0.007 0.000 1.340 42 K HN 0.577 nan 8.250 nan 0.000 0.429 43 Q N 3.469 123.275 119.800 0.011 0.000 2.279 43 Q HA 0.458 4.799 4.340 0.001 0.000 0.256 43 Q C -0.808 175.200 176.000 0.014 0.000 0.937 43 Q CA -0.604 55.205 55.803 0.010 0.000 0.933 43 Q CB 1.085 29.827 28.738 0.006 0.000 1.189 43 Q HN 0.461 nan 8.270 nan 0.000 0.417 44 V N 0.659 120.579 119.914 0.010 0.000 3.160 44 V HA 0.741 4.862 4.120 0.001 0.000 0.310 44 V C -1.007 175.076 176.094 -0.019 0.000 1.181 44 V CA -0.971 61.335 62.300 0.011 0.000 1.047 44 V CB 2.068 33.909 31.823 0.029 0.000 1.068 44 V HN 0.463 nan 8.190 nan 0.000 0.441 45 V N 2.301 122.203 119.914 -0.021 0.000 2.409 45 V HA 0.579 4.700 4.120 0.001 0.000 0.291 45 V C -0.410 175.615 176.094 -0.114 0.000 1.020 45 V CA -0.204 62.071 62.300 -0.042 0.000 0.848 45 V CB 1.192 33.014 31.823 -0.002 0.000 0.990 45 V HN 0.741 nan 8.190 nan 0.000 0.430 46 I N 3.948 124.405 120.570 -0.189 0.000 2.410 46 I HA 0.434 4.604 4.170 0.001 0.000 0.286 46 I C -0.212 175.829 176.117 -0.126 0.000 1.009 46 I CA -0.517 60.601 61.300 -0.304 0.000 1.111 46 I CB 1.663 39.327 38.000 -0.560 0.000 1.262 46 I HN 0.615 nan 8.210 nan 0.000 0.443 47 D N 5.377 125.746 120.400 -0.053 0.000 2.708 47 D HA -0.213 4.428 4.640 0.001 0.000 0.236 47 D C 1.147 177.441 176.300 -0.010 0.000 1.146 47 D CA 1.536 55.527 54.000 -0.015 0.000 0.662 47 D CB -0.947 39.843 40.800 -0.016 0.000 1.059 47 D HN 1.163 nan 8.370 nan 0.000 0.428 48 G N 0.161 108.955 108.800 -0.009 0.000 2.241 48 G HA2 -0.362 3.598 3.960 0.001 0.000 0.244 48 G HA3 -0.362 3.598 3.960 0.001 0.000 0.244 48 G C 0.115 175.013 174.900 -0.004 0.000 0.998 48 G CA 0.431 45.530 45.100 -0.001 0.000 0.621 48 G HN 0.590 nan 8.290 nan 0.000 0.519 49 E N 1.857 122.051 120.200 -0.009 0.000 2.105 49 E HA 0.473 4.823 4.350 0.001 0.000 0.285 49 E C -0.103 176.496 176.600 -0.001 0.000 1.055 49 E CA -0.160 56.243 56.400 0.005 0.000 0.843 49 E CB 0.237 29.956 29.700 0.031 0.000 1.067 49 E HN 0.151 nan 8.360 nan 0.000 0.398 50 T N 4.634 119.189 114.554 0.002 0.000 2.834 50 T HA 0.237 4.588 4.350 0.001 0.000 0.298 50 T C -0.044 174.660 174.700 0.008 0.000 0.966 50 T CA -0.385 61.715 62.100 -0.000 0.000 1.141 50 T CB -0.239 68.628 68.868 -0.001 0.000 0.905 50 T HN 0.636 nan 8.240 nan 0.000 0.535 51 C N 3.083 122.392 119.300 0.015 0.000 3.340 51 C HA 0.815 5.275 4.460 0.001 0.000 0.333 51 C C -1.418 173.587 174.990 0.025 0.000 1.464 51 C CA -1.192 57.843 59.018 0.029 0.000 1.337 51 C CB 0.961 28.787 27.740 0.143 0.000 1.740 51 C HN 0.689 nan 8.230 nan 0.000 0.450 52 L N 2.261 123.495 121.223 0.018 0.000 2.372 52 L HA 0.602 4.943 4.340 0.001 0.000 0.274 52 L C -0.847 176.056 176.870 0.054 0.000 0.988 52 L CA -0.453 54.398 54.840 0.017 0.000 0.833 52 L CB 1.137 43.187 42.059 -0.015 0.000 1.236 52 L HN 0.841 nan 8.230 nan 0.000 0.410 53 L N 4.446 125.709 121.223 0.066 0.000 2.305 53 L HA 0.394 4.734 4.340 0.001 0.000 0.281 53 L C -0.007 176.896 176.870 0.055 0.000 1.085 53 L CA -0.249 54.641 54.840 0.084 0.000 0.813 53 L CB 1.319 43.407 42.059 0.049 0.000 1.157 53 L HN 0.513 nan 8.230 nan 0.000 0.436 54 D N 5.062 125.500 120.400 0.063 0.000 2.462 54 D HA 0.432 5.072 4.640 0.001 0.000 0.245 54 D C -0.868 175.473 176.300 0.067 0.000 1.122 54 D CA -0.305 53.727 54.000 0.053 0.000 0.864 54 D CB 1.249 42.068 40.800 0.032 0.000 1.098 54 D HN 0.323 nan 8.370 nan 0.000 0.541 55 I N 3.824 124.451 120.570 0.095 0.000 2.389 55 I HA 0.252 4.423 4.170 0.001 0.000 0.288 55 I C -0.422 175.787 176.117 0.153 0.000 0.999 55 I CA -1.096 60.276 61.300 0.119 0.000 1.129 55 I CB 2.093 40.155 38.000 0.103 0.000 1.288 55 I HN 0.202 nan 8.210 nan 0.000 0.444 56 L N 6.400 127.689 121.223 0.109 0.000 2.272 56 L HA 0.432 4.772 4.340 0.001 0.000 0.289 56 L C -0.556 176.380 176.870 0.109 0.000 1.032 56 L CA 0.039 54.944 54.840 0.109 0.000 0.810 56 L CB 1.071 43.182 42.059 0.087 0.000 1.205 56 L HN 0.454 nan 8.230 nan 0.000 0.422 57 D N 3.263 123.742 120.400 0.133 0.000 2.396 57 D HA 0.261 4.902 4.640 0.001 0.000 0.225 57 D C -0.207 176.119 176.300 0.043 0.000 1.121 57 D CA -0.159 53.909 54.000 0.113 0.000 0.853 57 D CB 0.867 41.786 40.800 0.199 0.000 1.043 57 D HN 0.658 nan 8.370 nan 0.000 0.500 58 T N 0.832 115.403 114.554 0.028 0.000 2.899 58 T HA 0.754 5.105 4.350 0.001 0.000 0.295 58 T C 0.216 174.914 174.700 -0.003 0.000 1.033 58 T CA -0.342 61.756 62.100 -0.002 0.000 1.084 58 T CB 1.693 70.588 68.868 0.046 0.000 0.979 58 T HN 0.474 nan 8.240 nan 0.000 0.532 59 A N 0.330 123.137 122.820 -0.023 0.000 3.251 59 A HA 0.841 5.162 4.320 0.001 0.000 0.303 59 A C 0.610 178.194 177.584 -0.001 0.000 1.144 59 A CA -0.267 51.769 52.037 -0.001 0.000 0.606 59 A CB -0.135 18.859 19.000 -0.009 0.000 1.494 59 A HN 2.400 nan 8.150 nan 0.000 0.653 60 G N -0.271 108.533 108.800 0.007 0.000 2.289 60 G HA2 0.345 4.305 3.960 0.001 0.000 0.280 60 G HA3 0.345 4.305 3.960 0.001 0.000 0.280 60 G C 0.001 174.920 174.900 0.032 0.000 1.089 60 G CA 1.576 46.681 45.100 0.008 0.000 0.939 60 G HN 2.467 nan 8.290 nan 0.000 0.499 61 Q N -1.297 118.531 119.800 0.048 0.000 3.574 61 Q HA -0.104 4.236 4.340 0.001 0.000 0.118 61 Q C 1.165 177.219 176.000 0.089 0.000 0.965 61 Q CA 1.396 57.235 55.803 0.061 0.000 1.260 61 Q CB -0.961 27.810 28.738 0.055 0.000 1.477 61 Q HN 1.264 nan 8.270 nan 0.000 0.592 62 E N 2.333 122.589 120.200 0.093 0.000 2.103 62 E HA -0.181 4.169 4.350 0.001 0.000 0.229 62 E C 0.452 177.151 176.600 0.165 0.000 1.061 62 E CA 2.109 58.585 56.400 0.126 0.000 0.916 62 E CB -0.109 29.643 29.700 0.085 0.000 0.806 62 E HN 0.765 nan 8.360 nan 0.000 0.489 63 E N -3.572 116.702 120.200 0.122 0.000 2.337 63 E HA 0.132 4.483 4.350 0.001 0.000 0.271 63 E C -1.724 174.978 176.600 0.169 0.000 1.276 63 E CA -0.116 56.365 56.400 0.135 0.000 0.937 63 E CB -0.486 29.268 29.700 0.090 0.000 1.396 63 E HN 0.411 nan 8.360 nan 0.000 0.394 64 Y N -0.317 119.983 120.300 -0.000 0.000 3.661 64 Y HA -0.156 4.394 4.550 0.001 0.000 0.224 64 Y C -0.852 175.054 175.900 0.011 0.000 1.342 64 Y CA 1.163 59.256 58.100 -0.011 0.000 1.723 64 Y CB -1.608 36.825 38.460 -0.045 0.000 1.546 64 Y HN 0.745 nan 8.280 nan 0.000 0.631 65 S N -0.640 115.208 115.700 0.247 0.000 2.593 65 S HA 0.857 5.327 4.470 0.001 0.000 0.297 65 S C 1.234 175.946 174.600 0.185 0.000 1.112 65 S CA -0.431 57.878 58.200 0.182 0.000 1.043 65 S CB 2.014 65.288 63.200 0.124 0.000 1.054 65 S HN 0.852 nan 8.310 nan 0.000 0.516 66 A N 2.058 124.970 122.820 0.154 0.000 1.972 66 A HA -0.083 4.237 4.320 0.001 0.000 0.219 66 A C 2.018 179.673 177.584 0.119 0.000 1.169 66 A CA 1.855 53.965 52.037 0.121 0.000 0.635 66 A CB -0.952 18.103 19.000 0.092 0.000 0.810 66 A HN 0.952 nan 8.150 nan 0.000 0.446 67 M N -0.470 119.209 119.600 0.131 0.000 2.080 67 M HA -0.154 4.327 4.480 0.001 0.000 0.260 67 M C 2.032 178.493 176.300 0.268 0.000 1.068 67 M CA 2.179 57.584 55.300 0.176 0.000 1.109 67 M CB -0.328 32.378 32.600 0.176 0.000 1.342 67 M HN 0.326 nan 8.290 nan 0.000 0.405 68 R N 0.469 121.101 120.500 0.220 0.000 2.081 68 R HA -0.136 4.205 4.340 0.001 0.000 0.235 68 R C 1.547 177.986 176.300 0.230 0.000 1.131 68 R CA 2.188 58.427 56.100 0.231 0.000 0.960 68 R CB -0.957 29.443 30.300 0.167 0.000 0.856 68 R HN 0.443 nan 8.270 nan 0.000 0.436 69 D N 0.024 120.520 120.400 0.160 0.000 2.144 69 D HA -0.155 4.486 4.640 0.001 0.000 0.199 69 D C 1.858 178.230 176.300 0.119 0.000 0.984 69 D CA 1.189 55.260 54.000 0.119 0.000 0.834 69 D CB -0.142 40.698 40.800 0.066 0.000 0.955 69 D HN 0.401 nan 8.370 nan 0.000 0.465 70 Q N -0.863 118.999 119.800 0.103 0.000 2.096 70 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 70 Q C 1.945 177.935 176.000 -0.018 0.000 0.982 70 Q CA 1.203 57.016 55.803 0.015 0.000 0.850 70 Q CB -0.174 28.538 28.738 -0.042 0.000 0.901 70 Q HN 0.441 nan 8.270 nan 0.000 0.422 71 Y N -0.231 120.106 120.300 0.063 0.000 2.163 71 Y HA -0.152 4.398 4.550 0.001 0.000 0.288 71 Y C 2.239 178.193 175.900 0.089 0.000 1.136 71 Y CA 1.194 59.334 58.100 0.066 0.000 1.147 71 Y CB -0.093 38.407 38.460 0.068 0.000 0.987 71 Y HN 0.074 nan 8.280 nan 0.000 0.509 72 M N -0.730 119.044 119.600 0.290 0.000 2.213 72 M HA -0.223 4.258 4.480 0.001 0.000 0.263 72 M C 2.223 178.695 176.300 0.286 0.000 1.062 72 M CA 1.408 56.893 55.300 0.309 0.000 1.105 72 M CB -0.158 32.638 32.600 0.326 0.000 1.385 72 M HN 0.062 nan 8.290 nan 0.000 0.417 73 R N -0.099 120.511 120.500 0.182 0.000 2.152 73 R HA -0.133 4.207 4.340 0.001 0.000 0.232 73 R C 2.083 178.461 176.300 0.129 0.000 1.117 73 R CA 1.919 58.103 56.100 0.141 0.000 0.981 73 R CB -0.273 30.072 30.300 0.076 0.000 0.870 73 R HN 0.515 nan 8.270 nan 0.000 0.451 74 T N -2.939 111.676 114.554 0.101 0.000 3.023 74 T HA 0.094 4.444 4.350 0.001 0.000 0.266 74 T C 1.070 175.800 174.700 0.049 0.000 1.093 74 T CA 0.349 62.486 62.100 0.062 0.000 1.129 74 T CB -0.132 68.758 68.868 0.037 0.000 0.899 74 T HN 0.236 nan 8.240 nan 0.000 0.491 75 G N 0.457 109.285 108.800 0.047 0.000 2.491 75 G HA2 0.278 4.239 3.960 0.001 0.000 0.238 75 G HA3 0.278 4.239 3.960 0.001 0.000 0.238 75 G C 0.286 175.155 174.900 -0.051 0.000 1.277 75 G CA -0.455 44.566 45.100 -0.132 0.000 0.851 75 G HN 0.465 nan 8.290 nan 0.000 0.573 76 E N 0.595 120.736 120.200 -0.098 0.000 2.251 76 E HA 0.183 4.534 4.350 0.001 0.000 0.194 76 E C 1.266 177.875 176.600 0.015 0.000 0.964 76 E CA 0.485 56.895 56.400 0.017 0.000 0.868 76 E CB 0.590 30.321 29.700 0.052 0.000 0.828 76 E HN 0.562 nan 8.360 nan 0.000 0.481 77 G N 0.033 108.728 108.800 -0.174 0.000 2.659 77 G HA2 0.560 4.521 3.960 0.001 0.000 0.296 77 G HA3 0.560 4.521 3.960 0.001 0.000 0.296 77 G C -1.522 173.144 174.900 -0.390 0.000 1.369 77 G CA -0.668 44.380 45.100 -0.086 0.000 0.937 77 G HN -0.035 nan 8.290 nan 0.000 0.485 78 F N 0.043 119.981 119.950 -0.020 0.000 2.529 78 F HA 0.498 5.025 4.527 0.001 0.000 0.320 78 F C -0.263 175.507 175.800 -0.049 0.000 1.118 78 F CA -0.817 57.171 58.000 -0.020 0.000 0.915 78 F CB 2.652 41.641 39.000 -0.017 0.000 1.161 78 F HN 0.302 nan 8.300 nan 0.000 0.445 79 L N 4.179 125.419 121.223 0.028 0.000 2.264 79 L HA 0.482 4.822 4.340 0.001 0.000 0.287 79 L C -0.987 175.868 176.870 -0.025 0.000 1.039 79 L CA -0.161 54.633 54.840 -0.076 0.000 0.829 79 L CB 0.325 42.219 42.059 -0.276 0.000 1.211 79 L HN 0.706 nan 8.230 nan 0.000 0.427 80 C N 5.119 124.432 119.300 0.021 0.000 2.203 80 C HA 0.553 5.014 4.460 0.001 0.000 0.325 80 C C 0.202 175.229 174.990 0.063 0.000 1.156 80 C CA -1.009 58.031 59.018 0.037 0.000 1.597 80 C CB -0.196 27.605 27.740 0.103 0.000 2.148 80 C HN 0.509 nan 8.230 nan 0.000 0.472 81 V N 4.928 124.833 119.914 -0.015 0.000 2.483 81 V HA 0.671 4.792 4.120 0.001 0.000 0.295 81 V C -0.100 176.050 176.094 0.093 0.000 1.035 81 V CA -0.349 61.937 62.300 -0.023 0.000 0.896 81 V CB 1.095 32.855 31.823 -0.104 0.000 0.986 81 V HN 0.764 nan 8.190 nan 0.000 0.447 82 F N 1.957 121.943 119.950 0.060 0.000 2.654 82 F HA 0.996 5.523 4.527 0.001 0.000 0.334 82 F C -0.087 175.756 175.800 0.072 0.000 1.078 82 F CA -1.409 56.648 58.000 0.096 0.000 0.986 82 F CB 1.580 40.707 39.000 0.211 0.000 1.362 82 F HN 0.556 nan 8.300 nan 0.000 0.498 83 A N 1.456 124.345 122.820 0.116 0.000 2.317 83 A HA 0.573 4.894 4.320 0.001 0.000 0.327 83 A C 0.613 178.277 177.584 0.135 0.000 1.178 83 A CA -0.695 51.338 52.037 -0.007 0.000 0.817 83 A CB 0.432 19.459 19.000 0.046 0.000 1.189 83 A HN 1.106 nan 8.150 nan 0.000 0.489 84 I N 0.231 120.802 120.570 0.002 0.000 3.176 84 I HA -0.033 4.138 4.170 0.001 0.000 0.275 84 I C 0.879 177.042 176.117 0.077 0.000 1.298 84 I CA 1.244 62.604 61.300 0.101 0.000 1.445 84 I CB -0.282 37.729 38.000 0.018 0.000 1.075 84 I HN 0.578 nan 8.210 nan 0.000 0.482 85 N N 0.756 119.496 118.700 0.067 0.000 2.204 85 N HA 0.033 4.774 4.740 0.001 0.000 0.219 85 N C -0.256 175.300 175.510 0.077 0.000 1.151 85 N CA -0.161 52.921 53.050 0.053 0.000 0.867 85 N CB -0.245 38.261 38.487 0.031 0.000 1.043 85 N HN 0.308 nan 8.380 nan 0.000 0.516 86 N N 0.256 119.030 118.700 0.124 0.000 2.617 86 N HA 0.218 4.959 4.740 0.001 0.000 0.263 86 N C -0.042 175.575 175.510 0.178 0.000 1.074 86 N CA -0.148 52.984 53.050 0.138 0.000 0.841 86 N CB 1.159 39.733 38.487 0.144 0.000 1.221 86 N HN -0.104 nan 8.380 nan 0.000 0.529 87 T N 1.487 116.123 114.554 0.136 0.000 2.788 87 T HA -0.158 4.193 4.350 0.001 0.000 0.268 87 T C 1.579 176.387 174.700 0.181 0.000 1.044 87 T CA 1.320 63.514 62.100 0.157 0.000 1.139 87 T CB 0.096 69.031 68.868 0.111 0.000 0.867 87 T HN 0.406 nan 8.240 nan 0.000 0.454 88 K N 2.077 122.561 120.400 0.140 0.000 2.063 88 K HA -0.116 4.205 4.320 0.001 0.000 0.208 88 K C 2.430 179.126 176.600 0.160 0.000 1.048 88 K CA 1.992 58.356 56.287 0.127 0.000 0.928 88 K CB -0.668 31.894 32.500 0.103 0.000 0.713 88 K HN 0.421 nan 8.250 nan 0.000 0.442 89 S N -0.669 115.155 115.700 0.206 0.000 2.419 89 S HA -0.155 4.315 4.470 0.001 0.000 0.233 89 S C 2.063 176.837 174.600 0.290 0.000 1.016 89 S CA 0.963 59.320 58.200 0.261 0.000 0.974 89 S CB -0.762 62.611 63.200 0.287 0.000 0.786 89 S HN 0.435 nan 8.310 nan 0.000 0.492 90 F N 2.195 122.161 119.950 0.026 0.000 2.187 90 F HA 0.087 4.615 4.527 0.001 0.000 0.295 90 F C 2.360 178.046 175.800 -0.189 0.000 1.091 90 F CA 1.254 59.071 58.000 -0.304 0.000 1.308 90 F CB -0.089 38.602 39.000 -0.515 0.000 1.030 90 F HN 0.171 nan 8.300 nan 0.000 0.487 91 E N 0.225 120.357 120.200 -0.114 0.000 2.085 91 E HA -0.249 4.101 4.350 0.001 0.000 0.194 91 E C 1.612 178.184 176.600 -0.048 0.000 0.994 91 E CA 1.475 57.801 56.400 -0.123 0.000 0.801 91 E CB -0.256 29.456 29.700 0.021 0.000 0.743 91 E HN 0.425 nan 8.360 nan 0.000 0.453 92 D N 0.606 121.030 120.400 0.039 0.000 2.265 92 D HA -0.147 4.493 4.640 0.001 0.000 0.208 92 D C 1.767 178.169 176.300 0.170 0.000 0.977 92 D CA 0.574 54.642 54.000 0.114 0.000 0.871 92 D CB -0.089 40.873 40.800 0.271 0.000 0.925 92 D HN 0.165 nan 8.370 nan 0.000 0.485 93 I N 0.699 121.306 120.570 0.062 0.000 2.248 93 I HA -0.280 3.890 4.170 0.001 0.000 0.248 93 I C 1.956 178.088 176.117 0.026 0.000 1.107 93 I CA 1.401 62.743 61.300 0.071 0.000 1.373 93 I CB -1.120 36.824 38.000 -0.093 0.000 1.055 93 I HN 0.208 nan 8.210 nan 0.000 0.418 94 H N 0.439 119.522 119.070 0.022 0.000 2.319 94 H HA -0.197 4.360 4.556 0.001 0.000 0.299 94 H C 2.399 177.695 175.328 -0.054 0.000 1.092 94 H CA 1.683 57.736 56.048 0.008 0.000 1.302 94 H CB -0.089 29.660 29.762 -0.021 0.000 1.373 94 H HN 0.414 nan 8.280 nan 0.000 0.497 95 Q N -0.382 119.449 119.800 0.051 0.000 2.050 95 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 95 Q C 1.800 177.708 176.000 -0.153 0.000 0.980 95 Q CA 1.490 57.238 55.803 -0.092 0.000 0.840 95 Q CB -0.127 28.507 28.738 -0.173 0.000 0.898 95 Q HN 0.537 nan 8.270 nan 0.000 0.424 96 Y N 0.539 120.818 120.300 -0.035 0.000 2.165 96 Y HA -0.258 4.292 4.550 0.001 0.000 0.286 96 Y C 2.511 178.330 175.900 -0.134 0.000 1.155 96 Y CA 1.638 59.702 58.100 -0.061 0.000 1.164 96 Y CB -0.261 38.192 38.460 -0.012 0.000 0.978 96 Y HN 0.060 nan 8.280 nan 0.000 0.513 97 R N 0.675 121.170 120.500 -0.009 0.000 2.081 97 R HA -0.196 4.144 4.340 0.001 0.000 0.235 97 R C 1.938 178.123 176.300 -0.192 0.000 1.131 97 R CA 1.996 57.995 56.100 -0.168 0.000 0.960 97 R CB -0.219 29.873 30.300 -0.346 0.000 0.856 97 R HN 0.409 nan 8.270 nan 0.000 0.436 98 E N 0.169 120.278 120.200 -0.152 0.000 2.051 98 E HA -0.245 4.105 4.350 0.001 0.000 0.192 98 E C 2.226 178.712 176.600 -0.191 0.000 0.991 98 E CA 1.638 57.946 56.400 -0.154 0.000 0.799 98 E CB -0.028 29.600 29.700 -0.119 0.000 0.748 98 E HN 0.471 nan 8.360 nan 0.000 0.449 99 Q N 0.259 119.932 119.800 -0.213 0.000 2.124 99 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 99 Q C 2.182 178.037 176.000 -0.241 0.000 0.977 99 Q CA 1.118 56.766 55.803 -0.259 0.000 0.850 99 Q CB -0.045 28.541 28.738 -0.254 0.000 0.901 99 Q HN 0.332 nan 8.270 nan 0.000 0.429 100 I N 0.455 120.858 120.570 -0.278 0.000 2.252 100 I HA -0.283 3.887 4.170 0.001 0.000 0.245 100 I C 2.049 177.956 176.117 -0.350 0.000 1.102 100 I CA 1.181 62.206 61.300 -0.459 0.000 1.385 100 I CB -0.157 37.422 38.000 -0.701 0.000 1.064 100 I HN 0.100 nan 8.210 nan 0.000 0.414 101 K N 0.321 120.566 120.400 -0.258 0.000 2.063 101 K HA -0.218 4.102 4.320 0.001 0.000 0.208 101 K C 2.294 178.811 176.600 -0.139 0.000 1.048 101 K CA 1.357 57.537 56.287 -0.178 0.000 0.928 101 K CB -0.216 32.195 32.500 -0.148 0.000 0.713 101 K HN 0.205 nan 8.250 nan 0.000 0.442 102 R N 1.073 121.484 120.500 -0.149 0.000 2.066 102 R HA -0.126 4.215 4.340 0.001 0.000 0.232 102 R C 2.359 178.601 176.300 -0.098 0.000 1.131 102 R CA 1.607 57.636 56.100 -0.118 0.000 0.955 102 R CB -0.223 29.990 30.300 -0.145 0.000 0.851 102 R HN 0.214 nan 8.270 nan 0.000 0.432 103 V N -0.475 119.369 119.914 -0.116 0.000 2.427 103 V HA -0.092 4.028 4.120 0.001 0.000 0.248 103 V C 1.424 177.497 176.094 -0.035 0.000 1.051 103 V CA 1.506 63.767 62.300 -0.066 0.000 1.048 103 V CB -0.330 31.463 31.823 -0.049 0.000 0.666 103 V HN 0.145 nan 8.190 nan 0.000 0.456 104 K N 0.040 120.404 120.400 -0.059 0.000 2.444 104 K HA 0.068 4.388 4.320 0.001 0.000 0.193 104 K C 0.812 177.403 176.600 -0.014 0.000 1.024 104 K CA 0.686 56.965 56.287 -0.013 0.000 1.077 104 K CB -0.768 31.725 32.500 -0.012 0.000 0.833 104 K HN 0.668 nan 8.250 nan 0.000 0.517 105 D N 1.397 121.778 120.400 -0.032 0.000 2.697 105 D HA -0.168 4.472 4.640 0.001 0.000 0.235 105 D C -1.126 175.164 176.300 -0.017 0.000 1.167 105 D CA 0.699 54.685 54.000 -0.024 0.000 0.656 105 D CB -0.975 39.819 40.800 -0.010 0.000 1.025 105 D HN 0.162 nan 8.370 nan 0.000 0.419 106 S N -0.225 115.458 115.700 -0.028 0.000 2.537 106 S HA 0.369 4.839 4.470 0.001 0.000 0.270 106 S C 0.465 175.048 174.600 -0.029 0.000 1.142 106 S CA -0.044 58.147 58.200 -0.014 0.000 0.870 106 S CB 1.375 64.577 63.200 0.004 0.000 1.112 106 S HN 0.117 nan 8.310 nan 0.000 0.466 107 D N 1.576 121.969 120.400 -0.012 0.000 2.347 107 D HA 0.066 4.706 4.640 0.001 0.000 0.213 107 D C -0.087 176.213 176.300 0.000 0.000 0.985 107 D CA 0.334 54.325 54.000 -0.016 0.000 0.879 107 D CB 0.042 40.840 40.800 -0.003 0.000 0.919 107 D HN 0.417 nan 8.370 nan 0.000 0.526 108 D N 0.769 121.186 120.400 0.029 0.000 2.405 108 D HA 0.224 4.865 4.640 0.001 0.000 0.264 108 D C -1.301 175.039 176.300 0.067 0.000 1.240 108 D CA -0.547 53.504 54.000 0.084 0.000 0.893 108 D CB 1.180 42.071 40.800 0.151 0.000 1.198 108 D HN -0.240 nan 8.370 nan 0.000 0.514 109 V N 3.831 123.731 119.914 -0.025 0.000 2.427 109 V HA 0.455 4.575 4.120 0.001 0.000 0.286 109 V C -1.929 174.064 176.094 -0.168 0.000 1.034 109 V CA -1.788 60.475 62.300 -0.061 0.000 0.893 109 V CB 1.685 33.468 31.823 -0.068 0.000 0.982 109 V HN 0.369 nan 8.190 nan 0.000 0.452 110 P HA 0.250 nan 4.420 nan 0.000 0.263 110 P C -0.580 176.695 177.300 -0.040 0.000 1.195 110 P CA 0.296 63.178 63.100 -0.363 0.000 0.762 110 P CB 0.297 31.836 31.700 -0.269 0.000 0.799 111 M N 2.861 122.447 119.600 -0.023 0.000 2.490 111 M HA 0.435 4.916 4.480 0.001 0.000 0.286 111 M C -2.105 174.235 176.300 0.067 0.000 1.185 111 M CA -0.728 54.609 55.300 0.062 0.000 0.912 111 M CB 1.960 34.590 32.600 0.049 0.000 1.744 111 M HN -0.050 nan 8.290 nan 0.000 0.494 112 V N 3.656 123.612 119.914 0.070 0.000 2.789 112 V HA 0.556 4.676 4.120 0.001 0.000 0.311 112 V C -1.178 174.982 176.094 0.111 0.000 1.073 112 V CA -0.837 61.509 62.300 0.077 0.000 0.921 112 V CB 2.044 33.872 31.823 0.009 0.000 1.009 112 V HN 0.793 nan 8.190 nan 0.000 0.426 113 L N 5.242 126.586 121.223 0.202 0.000 2.292 113 L HA 0.675 5.016 4.340 0.001 0.000 0.284 113 L C -0.519 176.509 176.870 0.262 0.000 1.065 113 L CA 0.299 55.327 54.840 0.313 0.000 0.806 113 L CB 1.465 43.799 42.059 0.459 0.000 1.175 113 L HN 0.467 nan 8.230 nan 0.000 0.431 114 V N 4.694 124.704 119.914 0.161 0.000 2.407 114 V HA 0.561 4.681 4.120 0.001 0.000 0.291 114 V C 0.497 176.410 176.094 -0.300 0.000 1.018 114 V CA -0.508 61.734 62.300 -0.096 0.000 0.842 114 V CB 1.385 33.095 31.823 -0.188 0.000 0.996 114 V HN 0.899 nan 8.190 nan 0.000 0.426 115 G N 3.074 111.609 108.800 -0.442 0.000 2.475 115 G HA2 0.388 4.349 3.960 0.001 0.000 0.322 115 G HA3 0.388 4.349 3.960 0.001 0.000 0.322 115 G C -0.334 174.240 174.900 -0.544 0.000 1.044 115 G CA -0.263 44.273 45.100 -0.939 0.000 1.047 115 G HN 0.621 nan 8.290 nan 0.000 0.436 116 N N 1.222 119.621 118.700 -0.502 0.000 2.476 116 N HA 0.333 5.073 4.740 0.001 0.000 0.276 116 N C 0.553 175.949 175.510 -0.190 0.000 1.204 116 N CA -0.580 52.307 53.050 -0.270 0.000 0.974 116 N CB 0.559 38.929 38.487 -0.195 0.000 1.204 116 N HN 0.496 nan 8.380 nan 0.000 0.543 117 K N -1.069 119.256 120.400 -0.125 0.000 3.218 117 K HA -0.169 4.152 4.320 0.001 0.000 0.276 117 K C 0.516 177.058 176.600 -0.096 0.000 1.173 117 K CA 0.736 56.968 56.287 -0.091 0.000 0.812 117 K CB -2.455 30.014 32.500 -0.051 0.000 1.275 117 K HN 0.627 nan 8.250 nan 0.000 0.504 118 S N 0.557 116.189 115.700 -0.114 0.000 2.442 118 S HA -0.197 4.274 4.470 0.001 0.000 0.236 118 S C 1.558 176.106 174.600 -0.086 0.000 1.007 118 S CA 1.415 59.556 58.200 -0.098 0.000 0.965 118 S CB -0.176 62.957 63.200 -0.111 0.000 0.773 118 S HN 0.515 nan 8.310 nan 0.000 0.504 119 D N 1.337 121.676 120.400 -0.100 0.000 2.219 119 D HA -0.052 4.589 4.640 0.001 0.000 0.205 119 D C 0.735 176.991 176.300 -0.074 0.000 0.970 119 D CA 0.324 54.266 54.000 -0.097 0.000 0.851 119 D CB -0.380 40.339 40.800 -0.135 0.000 0.943 119 D HN 0.421 nan 8.370 nan 0.000 0.488 120 L N 1.020 122.205 121.223 -0.064 0.000 2.349 120 L HA 0.427 4.767 4.340 0.001 0.000 0.275 120 L C 0.924 177.775 176.870 -0.032 0.000 1.115 120 L CA -0.737 54.077 54.840 -0.043 0.000 0.820 120 L CB 1.422 43.462 42.059 -0.031 0.000 1.135 120 L HN 0.004 nan 8.230 nan 0.000 0.445 121 A N 3.161 125.966 122.820 -0.025 0.000 2.388 121 A HA 0.685 5.006 4.320 0.001 0.000 0.280 121 A C 0.887 178.464 177.584 -0.011 0.000 1.377 121 A CA 0.137 52.163 52.037 -0.019 0.000 0.863 121 A CB 0.066 19.056 19.000 -0.017 0.000 1.416 121 A HN 1.211 nan 8.150 nan 0.000 0.517 122 A N -0.462 122.353 122.820 -0.009 0.000 2.560 122 A HA -0.150 4.170 4.320 0.001 0.000 0.299 122 A C 0.628 178.211 177.584 -0.002 0.000 1.484 122 A CA 1.294 53.329 52.037 -0.004 0.000 0.749 122 A CB -1.998 17.002 19.000 -0.001 0.000 1.072 122 A HN 1.358 nan 8.150 nan 0.000 0.426 123 R N -0.508 119.988 120.500 -0.006 0.000 2.679 123 R HA 0.363 4.704 4.340 0.001 0.000 0.268 123 R C 0.883 177.180 176.300 -0.005 0.000 1.044 123 R CA 0.565 56.663 56.100 -0.003 0.000 1.105 123 R CB -0.010 30.285 30.300 -0.007 0.000 0.989 123 R HN 0.899 nan 8.270 nan 0.000 0.447 124 T N -1.780 112.774 114.554 0.000 0.000 3.023 124 T HA 0.183 4.534 4.350 0.001 0.000 0.253 124 T C 0.232 174.908 174.700 -0.040 0.000 1.038 124 T CA -0.369 61.729 62.100 -0.004 0.000 0.962 124 T CB 0.437 69.317 68.868 0.020 0.000 1.018 124 T HN 0.287 nan 8.240 nan 0.000 0.521 125 V N 2.670 122.537 119.914 -0.078 0.000 2.443 125 V HA 0.431 4.551 4.120 0.001 0.000 0.293 125 V C -0.526 175.466 176.094 -0.170 0.000 1.021 125 V CA -1.121 61.043 62.300 -0.226 0.000 0.848 125 V CB 1.726 33.274 31.823 -0.458 0.000 0.998 125 V HN 0.298 nan 8.190 nan 0.000 0.424 126 E N 1.813 121.918 120.200 -0.160 0.000 2.373 126 E HA 0.210 4.560 4.350 0.001 0.000 0.263 126 E C 1.175 177.714 176.600 -0.103 0.000 1.073 126 E CA -0.070 56.274 56.400 -0.093 0.000 0.894 126 E CB 1.503 31.163 29.700 -0.066 0.000 1.008 126 E HN 0.550 nan 8.360 nan 0.000 0.420 127 S N 1.584 117.269 115.700 -0.025 0.000 2.368 127 S HA -0.200 4.271 4.470 0.001 0.000 0.225 127 S C 1.786 176.359 174.600 -0.045 0.000 1.030 127 S CA 1.609 59.827 58.200 0.031 0.000 0.999 127 S CB -0.013 63.244 63.200 0.095 0.000 0.844 127 S HN 0.534 nan 8.310 nan 0.000 0.459 128 R N 0.755 121.230 120.500 -0.043 0.000 2.091 128 R HA -0.137 4.203 4.340 0.001 0.000 0.238 128 R C 2.467 178.711 176.300 -0.092 0.000 1.136 128 R CA 2.005 58.075 56.100 -0.049 0.000 0.959 128 R CB -0.447 29.834 30.300 -0.031 0.000 0.856 128 R HN 0.511 nan 8.270 nan 0.000 0.437 129 Q N -0.348 119.386 119.800 -0.110 0.000 2.084 129 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 129 Q C 1.975 177.902 176.000 -0.121 0.000 0.978 129 Q CA 1.711 57.458 55.803 -0.093 0.000 0.844 129 Q CB -0.136 28.554 28.738 -0.079 0.000 0.898 129 Q HN 0.513 nan 8.270 nan 0.000 0.426 130 A N 0.453 123.091 122.820 -0.303 0.000 1.898 130 A HA -0.231 4.090 4.320 0.001 0.000 0.216 130 A C 1.927 179.120 177.584 -0.652 0.000 1.181 130 A CA 1.503 53.264 52.037 -0.459 0.000 0.620 130 A CB -0.532 18.071 19.000 -0.662 0.000 0.819 130 A HN 0.504 nan 8.150 nan 0.000 0.442 131 Q N -0.381 119.088 119.800 -0.552 0.000 2.096 131 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 131 Q C 1.473 177.380 176.000 -0.155 0.000 0.982 131 Q CA 1.586 57.233 55.803 -0.260 0.000 0.850 131 Q CB -0.244 28.466 28.738 -0.047 0.000 0.901 131 Q HN 0.599 nan 8.270 nan 0.000 0.422 132 D N 0.464 120.779 120.400 -0.141 0.000 2.117 132 D HA -0.141 4.499 4.640 0.001 0.000 0.197 132 D C 1.837 178.035 176.300 -0.170 0.000 0.987 132 D CA 0.646 54.580 54.000 -0.109 0.000 0.829 132 D CB -0.192 40.562 40.800 -0.078 0.000 0.961 132 D HN 0.100 nan 8.370 nan 0.000 0.460 133 L N 1.135 122.216 121.223 -0.237 0.000 1.989 133 L HA -0.120 4.220 4.340 0.001 0.000 0.211 133 L C 2.158 178.694 176.870 -0.557 0.000 1.071 133 L CA 1.996 56.559 54.840 -0.462 0.000 0.749 133 L CB -0.910 40.859 42.059 -0.482 0.000 0.890 133 L HN -0.012 nan 8.230 nan 0.000 0.431 134 A N -0.424 122.233 122.820 -0.272 0.000 1.908 134 A HA -0.293 4.028 4.320 0.001 0.000 0.218 134 A C 2.542 180.130 177.584 0.006 0.000 1.181 134 A CA 2.064 54.075 52.037 -0.043 0.000 0.627 134 A CB -0.702 18.357 19.000 0.098 0.000 0.818 134 A HN 0.541 nan 8.150 nan 0.000 0.445 135 R N 0.258 120.739 120.500 -0.032 0.000 2.075 135 R HA -0.125 4.215 4.340 0.001 0.000 0.232 135 R C 2.441 178.744 176.300 0.005 0.000 1.126 135 R CA 1.950 58.054 56.100 0.006 0.000 0.963 135 R CB -0.332 29.964 30.300 -0.006 0.000 0.858 135 R HN 0.638 nan 8.270 nan 0.000 0.435 136 S N -0.739 114.924 115.700 -0.062 0.000 2.447 136 S HA -0.127 4.344 4.470 0.001 0.000 0.233 136 S C 1.436 176.098 174.600 0.103 0.000 1.006 136 S CA 0.647 58.832 58.200 -0.025 0.000 0.957 136 S CB -0.292 62.857 63.200 -0.085 0.000 0.773 136 S HN 0.389 nan 8.310 nan 0.000 0.507 137 Y N 1.840 122.154 120.300 0.023 0.000 2.517 137 Y HA 0.366 4.916 4.550 0.001 0.000 0.281 137 Y C 2.094 178.020 175.900 0.043 0.000 1.125 137 Y CA -0.801 57.316 58.100 0.029 0.000 1.283 137 Y CB -0.943 37.532 38.460 0.025 0.000 1.042 137 Y HN 0.431 nan 8.280 nan 0.000 0.547 138 G N 1.396 110.310 108.800 0.190 0.000 2.198 138 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 138 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 138 G C 0.145 175.138 174.900 0.155 0.000 1.042 138 G CA 0.498 45.682 45.100 0.141 0.000 0.791 138 G HN 0.494 nan 8.290 nan 0.000 0.502 139 I N -3.567 117.110 120.570 0.178 0.000 3.042 139 I HA 0.850 5.020 4.170 0.001 0.000 0.310 139 I C -2.570 173.644 176.117 0.163 0.000 1.117 139 I CA -3.365 58.038 61.300 0.173 0.000 1.003 139 I CB 1.952 40.067 38.000 0.191 0.000 1.228 139 I HN -0.123 nan 8.210 nan 0.000 0.443 140 P HA 0.154 nan 4.420 nan 0.000 0.272 140 P C -1.747 175.682 177.300 0.215 0.000 1.230 140 P CA 0.244 63.431 63.100 0.146 0.000 0.788 140 P CB 0.186 31.943 31.700 0.095 0.000 0.949 141 Y N 2.470 122.805 120.300 0.058 0.000 2.350 141 Y HA 0.515 5.066 4.550 0.001 0.000 0.338 141 Y C -1.272 174.645 175.900 0.028 0.000 0.961 141 Y CA -1.039 57.099 58.100 0.063 0.000 1.100 141 Y CB 0.823 39.328 38.460 0.076 0.000 1.179 141 Y HN 0.144 nan 8.280 nan 0.000 0.454 142 I N 5.706 125.963 120.570 -0.522 0.000 2.465 142 I HA 0.329 4.500 4.170 0.001 0.000 0.291 142 I C -0.439 175.218 176.117 -0.766 0.000 1.014 142 I CA -0.914 60.069 61.300 -0.528 0.000 1.093 142 I CB 1.904 39.743 38.000 -0.267 0.000 1.267 142 I HN 0.672 nan 8.210 nan 0.000 0.431 143 E N 3.771 123.588 120.200 -0.639 0.000 2.266 143 E HA 0.598 4.949 4.350 0.001 0.000 0.277 143 E C -0.345 176.090 176.600 -0.276 0.000 1.018 143 E CA -0.352 55.786 56.400 -0.437 0.000 0.840 143 E CB 1.880 31.407 29.700 -0.288 0.000 1.082 143 E HN 0.726 nan 8.360 nan 0.000 0.395 144 T N -1.257 113.156 114.554 -0.236 0.000 2.821 144 T HA 0.493 4.844 4.350 0.001 0.000 0.306 144 T C -0.855 173.755 174.700 -0.150 0.000 1.313 144 T CA -0.952 61.041 62.100 -0.178 0.000 1.012 144 T CB 1.729 70.492 68.868 -0.176 0.000 1.298 144 T HN 0.233 nan 8.240 nan 0.000 0.502 145 S N -0.143 115.483 115.700 -0.124 0.000 2.707 145 S HA 0.614 5.085 4.470 0.001 0.000 0.303 145 S C 1.295 175.838 174.600 -0.096 0.000 1.132 145 S CA -0.113 58.012 58.200 -0.123 0.000 1.046 145 S CB 0.807 63.919 63.200 -0.147 0.000 1.004 145 S HN 1.274 nan 8.310 nan 0.000 0.483 146 A N 5.062 127.857 122.820 -0.042 0.000 2.024 146 A HA -0.092 4.228 4.320 0.001 0.000 0.220 146 A C 2.011 179.570 177.584 -0.042 0.000 1.164 146 A CA 1.877 53.953 52.037 0.066 0.000 0.643 146 A CB -0.464 18.672 19.000 0.227 0.000 0.806 146 A HN 0.843 nan 8.150 nan 0.000 0.451 147 K N -0.590 119.557 120.400 -0.422 0.000 2.007 147 K HA -0.128 4.193 4.320 0.001 0.000 0.206 147 K C 2.074 178.458 176.600 -0.360 0.000 1.047 147 K CA 1.908 57.691 56.287 -0.840 0.000 0.937 147 K CB -0.278 31.687 32.500 -0.891 0.000 0.718 147 K HN 0.569 nan 8.250 nan 0.000 0.438 148 T N -2.486 111.928 114.554 -0.233 0.000 3.081 148 T HA 0.108 4.459 4.350 0.001 0.000 0.255 148 T C 1.006 175.650 174.700 -0.093 0.000 1.113 148 T CA 0.523 62.539 62.100 -0.141 0.000 1.082 148 T CB 0.044 68.839 68.868 -0.121 0.000 0.939 148 T HN 0.469 nan 8.240 nan 0.000 0.506 149 R N -0.071 120.377 120.500 -0.087 0.000 3.840 149 R HA -0.159 4.182 4.340 0.001 0.000 0.464 149 R C -0.492 175.763 176.300 -0.076 0.000 0.986 149 R CA 0.818 56.880 56.100 -0.064 0.000 1.305 149 R CB -1.994 28.277 30.300 -0.049 0.000 1.950 149 R HN 0.626 nan 8.270 nan 0.000 0.526 150 Q N -0.429 119.319 119.800 -0.086 0.000 2.300 150 Q HA 0.246 4.587 4.340 0.001 0.000 0.280 150 Q C 1.299 177.240 176.000 -0.099 0.000 1.033 150 Q CA 1.200 56.950 55.803 -0.088 0.000 0.903 150 Q CB 0.692 29.378 28.738 -0.088 0.000 1.195 150 Q HN 0.475 nan 8.270 nan 0.000 0.386 151 G N 1.380 110.119 108.800 -0.102 0.000 2.205 151 G HA2 -0.318 3.643 3.960 0.001 0.000 0.261 151 G HA3 -0.318 3.643 3.960 0.001 0.000 0.261 151 G C 0.755 175.589 174.900 -0.111 0.000 0.980 151 G CA 0.353 45.383 45.100 -0.117 0.000 0.632 151 G HN 0.506 nan 8.290 nan 0.000 0.533 152 V N 0.501 120.363 119.914 -0.086 0.000 2.379 152 V HA -0.094 4.026 4.120 0.001 0.000 0.245 152 V C 2.561 178.660 176.094 0.008 0.000 1.044 152 V CA 2.708 64.993 62.300 -0.025 0.000 1.036 152 V CB -0.410 31.414 31.823 0.002 0.000 0.664 152 V HN 0.589 nan 8.190 nan 0.000 0.453 153 E N -0.038 120.073 120.200 -0.149 0.000 2.077 153 E HA -0.231 4.120 4.350 0.001 0.000 0.193 153 E C 1.978 178.395 176.600 -0.305 0.000 0.989 153 E CA 1.440 57.603 56.400 -0.395 0.000 0.800 153 E CB -0.200 29.155 29.700 -0.576 0.000 0.746 153 E HN 0.578 nan 8.360 nan 0.000 0.452 154 D N 0.568 120.866 120.400 -0.171 0.000 2.123 154 D HA -0.154 4.487 4.640 0.001 0.000 0.196 154 D C 1.847 178.117 176.300 -0.050 0.000 0.992 154 D CA 1.330 55.279 54.000 -0.085 0.000 0.833 154 D CB -0.272 40.477 40.800 -0.084 0.000 0.954 154 D HN 0.162 nan 8.370 nan 0.000 0.455 155 A N 0.119 122.887 122.820 -0.087 0.000 1.858 155 A HA -0.149 4.172 4.320 0.001 0.000 0.216 155 A C 2.179 179.701 177.584 -0.103 0.000 1.190 155 A CA 1.090 53.042 52.037 -0.143 0.000 0.617 155 A CB -1.092 17.753 19.000 -0.258 0.000 0.827 155 A HN 0.169 nan 8.150 nan 0.000 0.443 156 F N -1.745 118.187 119.950 -0.029 0.000 2.113 156 F HA -0.158 4.370 4.527 0.001 0.000 0.297 156 F C 2.358 178.250 175.800 0.153 0.000 1.103 156 F CA 1.504 59.531 58.000 0.045 0.000 1.248 156 F CB -0.521 38.514 39.000 0.059 0.000 0.999 156 F HN 0.237 nan 8.300 nan 0.000 0.475 157 Y N 0.368 120.735 120.300 0.111 0.000 2.274 157 Y HA -0.188 4.363 4.550 0.001 0.000 0.290 157 Y C 2.675 178.557 175.900 -0.031 0.000 1.145 157 Y CA 1.165 59.272 58.100 0.013 0.000 1.203 157 Y CB -1.780 36.683 38.460 0.005 0.000 0.984 157 Y HN 0.020 nan 8.280 nan 0.000 0.533 158 T N 0.563 115.203 114.554 0.143 0.000 2.746 158 T HA -0.185 4.165 4.350 0.001 0.000 0.267 158 T C 2.072 176.786 174.700 0.024 0.000 1.039 158 T CA 1.306 63.440 62.100 0.056 0.000 1.142 158 T CB -0.660 68.224 68.868 0.027 0.000 0.866 158 T HN 0.165 nan 8.240 nan 0.000 0.444 159 L N 1.411 122.643 121.223 0.016 0.000 2.012 159 L HA -0.056 4.285 4.340 0.001 0.000 0.210 159 L C 2.465 179.301 176.870 -0.056 0.000 1.073 159 L CA 1.504 56.338 54.840 -0.011 0.000 0.748 159 L CB -0.846 41.202 42.059 -0.018 0.000 0.891 159 L HN 0.083 nan 8.230 nan 0.000 0.431 160 V N -0.041 119.800 119.914 -0.121 0.000 2.324 160 V HA -0.341 3.780 4.120 0.001 0.000 0.250 160 V C 2.703 178.631 176.094 -0.278 0.000 1.060 160 V CA 2.239 64.307 62.300 -0.386 0.000 1.042 160 V CB -0.749 30.706 31.823 -0.614 0.000 0.650 160 V HN 0.475 nan 8.190 nan 0.000 0.450 161 R N -0.350 120.071 120.500 -0.132 0.000 2.120 161 R HA -0.127 4.213 4.340 0.001 0.000 0.234 161 R C 2.304 178.618 176.300 0.024 0.000 1.123 161 R CA 1.186 57.256 56.100 -0.050 0.000 0.975 161 R CB -0.263 30.031 30.300 -0.010 0.000 0.866 161 R HN 0.534 nan 8.270 nan 0.000 0.446 162 E N 0.796 121.023 120.200 0.046 0.000 2.106 162 E HA -0.137 4.213 4.350 0.001 0.000 0.192 162 E C 2.073 178.782 176.600 0.181 0.000 0.984 162 E CA 0.962 57.450 56.400 0.146 0.000 0.806 162 E CB -0.094 29.655 29.700 0.083 0.000 0.750 162 E HN 0.391 nan 8.360 nan 0.000 0.458 163 I N 0.844 121.447 120.570 0.055 0.000 2.179 163 I HA -0.282 3.888 4.170 0.001 0.000 0.242 163 I C 2.557 178.775 176.117 0.169 0.000 1.088 163 I CA 1.146 62.505 61.300 0.098 0.000 1.357 163 I CB -0.254 37.810 38.000 0.106 0.000 1.051 163 I HN 0.004 nan 8.210 nan 0.000 0.409 164 R N 0.520 121.090 120.500 0.117 0.000 2.105 164 R HA -0.201 4.140 4.340 0.001 0.000 0.239 164 R C 2.030 178.405 176.300 0.124 0.000 1.135 164 R CA 1.352 57.533 56.100 0.134 0.000 0.967 164 R CB -0.283 30.061 30.300 0.073 0.000 0.861 164 R HN 0.511 nan 8.270 nan 0.000 0.442 165 Q N -0.838 119.043 119.800 0.136 0.000 2.403 165 Q HA 0.031 4.372 4.340 0.001 0.000 0.203 165 Q C -0.185 175.819 176.000 0.006 0.000 0.932 165 Q CA 0.269 56.113 55.803 0.069 0.000 0.945 165 Q CB 0.399 29.157 28.738 0.033 0.000 1.045 165 Q HN 0.420 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.100 119.070 0.049 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.078 56.048 0.049 0.000 1.023 166 H CB 0.000 29.796 29.762 0.057 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496