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 721p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG LEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL 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 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 T N 1.951 116.449 114.554 -0.093 0.000 2.888 2 T HA 0.278 4.635 4.350 0.011 0.000 0.301 2 T C -0.515 174.026 174.700 -0.264 0.000 1.001 2 T CA 0.071 62.042 62.100 -0.215 0.000 1.147 2 T CB 0.097 68.824 68.868 -0.234 0.000 0.931 2 T HN 0.510 nan 8.240 nan 0.000 0.541 3 E N 1.743 121.744 120.200 -0.331 0.000 2.212 3 E HA 0.394 4.750 4.350 0.011 0.000 0.268 3 E C -1.307 175.058 176.600 -0.393 0.000 0.902 3 E CA -0.767 55.493 56.400 -0.234 0.000 0.779 3 E CB 1.653 31.289 29.700 -0.106 0.000 1.172 3 E HN 0.561 nan 8.360 nan 0.000 0.409 4 Y N 1.086 121.382 120.300 -0.006 0.000 2.331 4 Y HA 0.241 4.796 4.550 0.009 0.000 0.334 4 Y C -0.069 175.820 175.900 -0.018 0.000 0.960 4 Y CA -1.040 57.054 58.100 -0.011 0.000 1.130 4 Y CB 1.621 40.081 38.460 -0.002 0.000 1.164 4 Y HN 0.300 nan 8.280 nan 0.000 0.458 5 K N 3.740 124.190 120.400 0.083 0.000 2.266 5 K HA 0.456 4.782 4.320 0.011 0.000 0.274 5 K C -1.772 174.796 176.600 -0.053 0.000 1.090 5 K CA -0.186 56.108 56.287 0.012 0.000 0.925 5 K CB -0.041 32.448 32.500 -0.017 0.000 1.225 5 K HN 0.495 nan 8.250 nan 0.000 0.458 6 L N 4.657 125.866 121.223 -0.024 0.000 2.309 6 L HA 0.492 4.839 4.340 0.011 0.000 0.282 6 L C -0.637 176.167 176.870 -0.110 0.000 1.036 6 L CA -0.712 54.082 54.840 -0.076 0.000 0.806 6 L CB 1.543 43.640 42.059 0.063 0.000 1.220 6 L HN 0.491 nan 8.230 nan 0.000 0.429 7 V N 3.300 123.078 119.914 -0.228 0.000 2.588 7 V HA 0.681 4.807 4.120 0.011 0.000 0.304 7 V C -0.738 175.344 176.094 -0.020 0.000 1.042 7 V CA -0.648 61.589 62.300 -0.105 0.000 0.877 7 V CB 2.160 33.944 31.823 -0.065 0.000 0.996 7 V HN 0.357 nan 8.190 nan 0.000 0.425 8 V N 6.450 126.350 119.914 -0.024 0.000 2.385 8 V HA 0.535 4.661 4.120 0.011 0.000 0.269 8 V C 0.223 176.287 176.094 -0.049 0.000 1.043 8 V CA -0.145 62.131 62.300 -0.039 0.000 0.906 8 V CB 1.075 32.884 31.823 -0.024 0.000 0.995 8 V HN 0.795 nan 8.190 nan 0.000 0.467 9 V N 3.720 123.600 119.914 -0.057 0.000 2.914 9 V HA 1.057 5.183 4.120 0.011 0.000 0.314 9 V C 0.367 176.235 176.094 -0.377 0.000 1.084 9 V CA 0.437 62.645 62.300 -0.153 0.000 0.963 9 V CB 2.091 33.928 31.823 0.023 0.000 1.025 9 V HN 1.206 nan 8.190 nan 0.000 0.432 10 G N 2.013 110.346 108.800 -0.779 0.000 2.347 10 G HA2 0.568 4.535 3.960 0.011 0.000 0.321 10 G HA3 0.568 4.535 3.960 0.011 0.000 0.321 10 G C -0.677 174.029 174.900 -0.324 0.000 1.412 10 G CA -0.172 44.520 45.100 -0.680 0.000 0.990 10 G HN 1.312 nan 8.290 nan 0.000 0.637 11 A N -0.495 122.309 122.820 -0.026 0.000 2.448 11 A HA 0.683 5.009 4.320 0.011 0.000 0.239 11 A C 1.350 178.987 177.584 0.088 0.000 1.080 11 A CA 0.906 53.031 52.037 0.147 0.000 0.779 11 A CB 0.065 19.181 19.000 0.193 0.000 1.026 11 A HN 2.385 nan 8.150 nan 0.000 0.499 12 G N -0.671 108.189 108.800 0.101 0.000 2.305 12 G HA2 0.504 4.471 3.960 0.011 0.000 0.243 12 G HA3 0.504 4.471 3.960 0.011 0.000 0.243 12 G C 1.207 176.134 174.900 0.045 0.000 1.288 12 G CA 0.493 45.628 45.100 0.058 0.000 0.901 12 G HN 2.333 nan 8.290 nan 0.000 0.516 13 G N 0.162 108.965 108.800 0.007 0.000 2.179 13 G HA2 -0.240 3.726 3.960 0.011 0.000 0.260 13 G HA3 -0.240 3.726 3.960 0.011 0.000 0.260 13 G C 1.285 176.198 174.900 0.022 0.000 0.977 13 G CA 0.857 45.958 45.100 0.001 0.000 0.641 13 G HN 1.969 nan 8.290 nan 0.000 0.533 14 V N -2.081 117.850 119.914 0.029 0.000 3.141 14 V HA 0.473 4.599 4.120 0.011 0.000 0.265 14 V C 2.001 178.098 176.094 0.006 0.000 1.126 14 V CA 1.811 64.132 62.300 0.034 0.000 1.141 14 V CB -0.367 31.485 31.823 0.048 0.000 0.743 14 V HN 2.289 nan 8.190 nan 0.000 0.492 15 G N -0.171 108.626 108.800 -0.005 0.000 2.154 15 G HA2 -0.215 3.752 3.960 0.011 0.000 0.186 15 G HA3 -0.215 3.752 3.960 0.011 0.000 0.186 15 G C 0.617 175.506 174.900 -0.018 0.000 1.000 15 G CA 0.294 45.392 45.100 -0.003 0.000 0.664 15 G HN 0.457 nan 8.290 nan 0.000 0.513 16 K N 0.531 120.914 120.400 -0.029 0.000 2.015 16 K HA -0.130 4.196 4.320 0.011 0.000 0.216 16 K C 2.611 179.207 176.600 -0.008 0.000 1.052 16 K CA 1.977 58.248 56.287 -0.027 0.000 0.937 16 K CB -0.323 32.158 32.500 -0.032 0.000 0.719 16 K HN 0.329 nan 8.250 nan 0.000 0.446 17 S N 0.532 116.219 115.700 -0.021 0.000 2.368 17 S HA -0.105 4.371 4.470 0.011 0.000 0.224 17 S C 2.117 176.673 174.600 -0.072 0.000 1.029 17 S CA 1.129 59.309 58.200 -0.034 0.000 0.988 17 S CB -0.209 62.969 63.200 -0.035 0.000 0.838 17 S HN 0.455 nan 8.310 nan 0.000 0.462 18 A N 1.186 123.961 122.820 -0.074 0.000 1.972 18 A HA -0.031 4.296 4.320 0.011 0.000 0.219 18 A C 1.999 179.576 177.584 -0.011 0.000 1.169 18 A CA 1.036 53.026 52.037 -0.078 0.000 0.635 18 A CB -0.527 18.452 19.000 -0.035 0.000 0.810 18 A HN 0.361 nan 8.150 nan 0.000 0.446 19 L N -0.317 120.919 121.223 0.023 0.000 2.027 19 L HA -0.098 4.249 4.340 0.011 0.000 0.206 19 L C 2.688 179.620 176.870 0.103 0.000 1.074 19 L CA 2.497 57.390 54.840 0.088 0.000 0.745 19 L CB -1.551 40.567 42.059 0.098 0.000 0.898 19 L HN 0.385 nan 8.230 nan 0.000 0.433 20 T N -0.264 114.325 114.554 0.059 0.000 2.720 20 T HA -0.180 4.176 4.350 0.011 0.000 0.268 20 T C 2.019 176.516 174.700 -0.338 0.000 1.037 20 T CA 1.606 63.641 62.100 -0.110 0.000 1.144 20 T CB -0.189 68.599 68.868 -0.133 0.000 0.864 20 T HN 0.215 nan 8.240 nan 0.000 0.444 21 I N 0.610 121.010 120.570 -0.283 0.000 2.439 21 I HA -0.112 4.064 4.170 0.011 0.000 0.251 21 I C 2.746 178.767 176.117 -0.159 0.000 1.139 21 I CA 0.856 61.997 61.300 -0.264 0.000 1.438 21 I CB -0.279 37.582 38.000 -0.232 0.000 1.085 21 I HN 0.192 nan 8.210 nan 0.000 0.427 22 Q N 1.384 121.113 119.800 -0.119 0.000 2.050 22 Q HA -0.192 4.155 4.340 0.011 0.000 0.202 22 Q C 2.207 178.144 176.000 -0.105 0.000 0.980 22 Q CA 1.757 57.524 55.803 -0.059 0.000 0.840 22 Q CB -0.441 28.290 28.738 -0.011 0.000 0.898 22 Q HN 0.412 nan 8.270 nan 0.000 0.424 23 L N -0.337 120.766 121.223 -0.201 0.000 1.989 23 L HA -0.193 4.154 4.340 0.011 0.000 0.211 23 L C 1.895 178.623 176.870 -0.235 0.000 1.071 23 L CA 1.524 56.181 54.840 -0.305 0.000 0.749 23 L CB -0.366 41.293 42.059 -0.667 0.000 0.890 23 L HN 0.362 nan 8.230 nan 0.000 0.431 24 I N -1.135 119.289 120.570 -0.243 0.000 2.703 24 I HA -0.131 4.045 4.170 0.011 0.000 0.259 24 I C 1.779 177.856 176.117 -0.067 0.000 1.151 24 I CA 1.064 62.266 61.300 -0.163 0.000 1.470 24 I CB -0.575 37.289 38.000 -0.228 0.000 1.112 24 I HN 0.400 nan 8.210 nan 0.000 0.437 25 Q N -0.185 119.596 119.800 -0.033 0.000 2.164 25 Q HA 0.128 4.475 4.340 0.011 0.000 0.226 25 Q C -0.269 175.801 176.000 0.117 0.000 0.813 25 Q CA -0.196 55.644 55.803 0.063 0.000 0.978 25 Q CB 0.554 29.383 28.738 0.152 0.000 1.149 25 Q HN 0.345 nan 8.270 nan 0.000 0.489 26 N N 1.741 120.481 118.700 0.067 0.000 2.714 26 N HA -0.225 4.521 4.740 0.011 0.000 0.253 26 N C -1.332 174.284 175.510 0.177 0.000 1.024 26 N CA 1.384 54.477 53.050 0.072 0.000 0.726 26 N CB -1.284 37.221 38.487 0.030 0.000 0.908 26 N HN 0.700 nan 8.380 nan 0.000 0.542 27 H N -2.825 116.251 119.070 0.011 0.000 3.024 27 H HA 0.429 4.992 4.556 0.011 0.000 0.324 27 H C -1.597 173.796 175.328 0.109 0.000 1.347 27 H CA -1.201 54.880 56.048 0.054 0.000 1.182 27 H CB 0.049 29.831 29.762 0.033 0.000 1.889 27 H HN -0.007 nan 8.280 nan 0.000 0.528 28 F N 2.937 122.814 119.950 -0.122 0.000 2.411 28 F HA 0.494 5.028 4.527 0.010 0.000 0.350 28 F C -0.904 174.760 175.800 -0.227 0.000 1.114 28 F CA -0.720 57.169 58.000 -0.184 0.000 1.135 28 F CB 1.166 40.123 39.000 -0.072 0.000 1.120 28 F HN 0.472 nan 8.300 nan 0.000 0.495 29 V N 6.864 126.282 119.914 -0.827 0.000 2.368 29 V HA 0.088 4.215 4.120 0.011 0.000 0.266 29 V C 0.316 175.792 176.094 -1.031 0.000 1.045 29 V CA -0.259 61.630 62.300 -0.685 0.000 0.899 29 V CB 0.994 32.539 31.823 -0.462 0.000 1.006 29 V HN 0.730 nan 8.190 nan 0.000 0.470 30 D N 3.097 123.085 120.400 -0.687 0.000 2.340 30 D HA 0.023 4.669 4.640 0.011 0.000 0.220 30 D C 0.936 177.114 176.300 -0.203 0.000 1.039 30 D CA 0.255 53.971 54.000 -0.473 0.000 0.866 30 D CB 0.591 41.322 40.800 -0.116 0.000 0.913 30 D HN 0.798 nan 8.370 nan 0.000 0.523 31 E N -1.075 119.022 120.200 -0.171 0.000 2.281 31 E HA 0.073 4.430 4.350 0.011 0.000 0.257 31 E C -0.778 175.811 176.600 -0.019 0.000 0.971 31 E CA -0.980 55.395 56.400 -0.042 0.000 0.839 31 E CB 0.460 30.159 29.700 -0.001 0.000 1.238 31 E HN 0.003 nan 8.360 nan 0.000 0.412 32 Y N 1.191 121.462 120.300 -0.048 0.000 2.637 32 Y HA 0.145 4.702 4.550 0.011 0.000 0.350 32 Y C -0.731 175.153 175.900 -0.027 0.000 1.069 32 Y CA 0.560 58.643 58.100 -0.029 0.000 1.397 32 Y CB 0.306 38.758 38.460 -0.014 0.000 1.163 32 Y HN 0.476 nan 8.280 nan 0.000 0.527 33 D N 7.346 127.595 120.400 -0.251 0.000 2.823 33 D HA 0.276 4.922 4.640 0.011 0.000 0.255 33 D C -2.767 173.419 176.300 -0.190 0.000 1.257 33 D CA -1.299 52.612 54.000 -0.148 0.000 0.803 33 D CB 0.572 41.331 40.800 -0.068 0.000 1.384 33 D HN 0.310 nan 8.370 nan 0.000 0.541 34 P HA 0.208 nan 4.420 nan 0.000 0.267 34 P C -0.321 176.929 177.300 -0.084 0.000 1.200 34 P CA -0.053 62.934 63.100 -0.189 0.000 0.772 34 P CB 0.794 32.388 31.700 -0.176 0.000 0.855 35 T N 1.649 116.172 114.554 -0.051 0.000 2.902 35 T HA 0.385 4.741 4.350 0.011 0.000 0.283 35 T C 1.265 175.959 174.700 -0.010 0.000 1.009 35 T CA -0.363 61.730 62.100 -0.012 0.000 1.051 35 T CB 1.018 69.895 68.868 0.016 0.000 0.999 35 T HN 0.228 nan 8.240 nan 0.000 0.474 36 I N 0.442 121.008 120.570 -0.007 0.000 3.098 36 I HA 0.332 4.509 4.170 0.011 0.000 0.241 36 I C 0.735 176.890 176.117 0.063 0.000 1.081 36 I CA 0.227 61.504 61.300 -0.038 0.000 1.487 36 I CB 0.447 38.417 38.000 -0.049 0.000 1.366 36 I HN 0.516 nan 8.210 nan 0.000 0.463 37 E N 0.510 120.752 120.200 0.069 0.000 2.388 37 E HA 0.217 4.574 4.350 0.011 0.000 0.289 37 E C -1.968 174.650 176.600 0.030 0.000 0.944 37 E CA -0.443 56.017 56.400 0.100 0.000 0.792 37 E CB 1.923 31.729 29.700 0.178 0.000 1.239 37 E HN 0.053 nan 8.360 nan 0.000 0.412 38 D N 1.257 121.665 120.400 0.013 0.000 2.819 38 D HA 0.313 4.960 4.640 0.011 0.000 0.232 38 D C -1.320 174.924 176.300 -0.094 0.000 1.160 38 D CA -0.372 53.588 54.000 -0.067 0.000 0.858 38 D CB 2.260 43.056 40.800 -0.007 0.000 1.610 38 D HN 0.165 nan 8.370 nan 0.000 0.481 39 S N 1.256 116.791 115.700 -0.274 0.000 2.502 39 S HA 0.641 5.118 4.470 0.011 0.000 0.304 39 S C -1.660 172.723 174.600 -0.361 0.000 1.097 39 S CA -0.548 57.543 58.200 -0.182 0.000 1.045 39 S CB 0.324 63.457 63.200 -0.111 0.000 1.019 39 S HN 0.274 nan 8.310 nan 0.000 0.481 40 Y N 2.748 123.044 120.300 -0.006 0.000 2.361 40 Y HA 0.558 5.115 4.550 0.010 0.000 0.337 40 Y C 0.269 176.163 175.900 -0.010 0.000 0.965 40 Y CA -0.882 57.211 58.100 -0.011 0.000 1.091 40 Y CB 1.632 40.079 38.460 -0.023 0.000 1.182 40 Y HN 0.488 nan 8.280 nan 0.000 0.450 41 R N 2.536 123.108 120.500 0.120 0.000 2.494 41 R HA 0.630 4.976 4.340 0.011 0.000 0.305 41 R C -1.122 175.217 176.300 0.065 0.000 0.959 41 R CA -1.064 55.080 56.100 0.073 0.000 0.864 41 R CB 2.183 32.506 30.300 0.039 0.000 1.159 41 R HN 0.525 nan 8.270 nan 0.000 0.446 42 K N 2.176 122.604 120.400 0.047 0.000 2.535 42 K HA 0.192 4.519 4.320 0.011 0.000 0.251 42 K C -1.206 175.410 176.600 0.026 0.000 0.942 42 K CA -0.582 55.723 56.287 0.029 0.000 0.798 42 K CB 1.938 34.443 32.500 0.008 0.000 1.267 42 K HN 0.518 nan 8.250 nan 0.000 0.434 43 Q N 2.109 121.921 119.800 0.021 0.000 2.267 43 Q HA 0.432 4.779 4.340 0.011 0.000 0.255 43 Q C -0.895 175.114 176.000 0.015 0.000 0.923 43 Q CA -0.557 55.257 55.803 0.019 0.000 0.925 43 Q CB 2.027 30.773 28.738 0.013 0.000 1.195 43 Q HN 0.254 nan 8.270 nan 0.000 0.417 44 V N 2.492 122.415 119.914 0.015 0.000 3.159 44 V HA 0.458 4.584 4.120 0.011 0.000 0.308 44 V C -1.306 174.779 176.094 -0.015 0.000 1.190 44 V CA -0.772 61.531 62.300 0.004 0.000 1.037 44 V CB 2.936 34.768 31.823 0.015 0.000 1.060 44 V HN 0.493 nan 8.190 nan 0.000 0.437 45 V N 4.724 124.615 119.914 -0.037 0.000 2.378 45 V HA 0.562 4.688 4.120 0.011 0.000 0.288 45 V C -0.512 175.501 176.094 -0.135 0.000 1.016 45 V CA -0.306 61.960 62.300 -0.057 0.000 0.840 45 V CB 1.390 33.194 31.823 -0.031 0.000 0.994 45 V HN 0.583 nan 8.190 nan 0.000 0.431 46 I N 3.903 124.362 120.570 -0.184 0.000 2.389 46 I HA 0.449 4.626 4.170 0.011 0.000 0.288 46 I C -0.098 175.908 176.117 -0.186 0.000 0.999 46 I CA -0.545 60.559 61.300 -0.326 0.000 1.129 46 I CB 1.709 39.414 38.000 -0.492 0.000 1.288 46 I HN 0.591 nan 8.210 nan 0.000 0.444 47 D N 5.433 125.741 120.400 -0.153 0.000 2.701 47 D HA -0.210 4.436 4.640 0.011 0.000 0.235 47 D C 1.185 177.456 176.300 -0.048 0.000 1.155 47 D CA 1.525 55.478 54.000 -0.080 0.000 0.649 47 D CB -0.937 39.818 40.800 -0.074 0.000 1.050 47 D HN 1.162 nan 8.370 nan 0.000 0.425 48 G N 0.030 108.803 108.800 -0.046 0.000 2.245 48 G HA2 -0.381 3.585 3.960 0.011 0.000 0.264 48 G HA3 -0.381 3.585 3.960 0.011 0.000 0.264 48 G C 0.157 175.046 174.900 -0.020 0.000 0.985 48 G CA 0.716 45.801 45.100 -0.026 0.000 0.625 48 G HN 0.655 nan 8.290 nan 0.000 0.536 49 E N 1.198 121.385 120.200 -0.021 0.000 2.283 49 E HA 0.496 4.853 4.350 0.011 0.000 0.278 49 E C -0.210 176.392 176.600 0.004 0.000 1.027 49 E CA -0.221 56.180 56.400 0.002 0.000 0.843 49 E CB 0.498 30.215 29.700 0.028 0.000 1.062 49 E HN 0.095 nan 8.360 nan 0.000 0.401 50 T N 4.425 118.985 114.554 0.011 0.000 2.779 50 T HA 0.270 4.626 4.350 0.011 0.000 0.296 50 T C -0.194 174.526 174.700 0.034 0.000 0.938 50 T CA -0.429 61.678 62.100 0.012 0.000 1.119 50 T CB -0.461 68.410 68.868 0.005 0.000 0.891 50 T HN 0.582 nan 8.240 nan 0.000 0.526 51 C N 3.135 122.465 119.300 0.051 0.000 3.236 51 C HA 0.880 5.347 4.460 0.011 0.000 0.312 51 C C -0.862 174.174 174.990 0.075 0.000 1.374 51 C CA -1.388 57.684 59.018 0.090 0.000 1.455 51 C CB 0.377 28.274 27.740 0.261 0.000 1.834 51 C HN 0.891 nan 8.230 nan 0.000 0.460 52 L N 1.146 122.415 121.223 0.077 0.000 2.362 52 L HA 0.760 5.106 4.340 0.011 0.000 0.275 52 L C -1.380 175.559 176.870 0.116 0.000 0.998 52 L CA -0.570 54.310 54.840 0.067 0.000 0.820 52 L CB 1.410 43.486 42.059 0.028 0.000 1.270 52 L HN 0.730 nan 8.230 nan 0.000 0.415 53 L N 4.412 125.697 121.223 0.103 0.000 2.264 53 L HA 0.405 4.751 4.340 0.011 0.000 0.289 53 L C -0.584 176.338 176.870 0.086 0.000 1.044 53 L CA 0.098 55.007 54.840 0.116 0.000 0.807 53 L CB 1.073 43.178 42.059 0.077 0.000 1.192 53 L HN 0.502 nan 8.230 nan 0.000 0.425 54 D N 4.792 125.246 120.400 0.091 0.000 2.462 54 D HA 0.330 4.976 4.640 0.011 0.000 0.249 54 D C -0.578 175.770 176.300 0.079 0.000 1.117 54 D CA -0.217 53.825 54.000 0.071 0.000 0.900 54 D CB 0.275 41.102 40.800 0.045 0.000 1.039 54 D HN 0.290 nan 8.370 nan 0.000 0.516 55 I N 3.084 123.721 120.570 0.111 0.000 2.353 55 I HA 0.229 4.405 4.170 0.011 0.000 0.293 55 I C -0.199 175.995 176.117 0.129 0.000 0.992 55 I CA -0.914 60.465 61.300 0.131 0.000 1.268 55 I CB 1.808 39.907 38.000 0.166 0.000 1.387 55 I HN 0.190 nan 8.210 nan 0.000 0.478 56 L N 6.183 127.441 121.223 0.058 0.000 2.276 56 L HA 0.384 4.731 4.340 0.011 0.000 0.286 56 L C -0.842 176.020 176.870 -0.014 0.000 1.024 56 L CA -0.133 54.710 54.840 0.005 0.000 0.826 56 L CB 1.171 43.186 42.059 -0.073 0.000 1.211 56 L HN 0.566 nan 8.230 nan 0.000 0.422 57 D N 3.183 123.618 120.400 0.058 0.000 2.313 57 D HA 0.279 4.925 4.640 0.011 0.000 0.239 57 D C 0.122 176.415 176.300 -0.012 0.000 1.142 57 D CA 0.086 54.119 54.000 0.055 0.000 0.847 57 D CB 1.138 42.044 40.800 0.177 0.000 1.082 57 D HN 0.619 nan 8.370 nan 0.000 0.480 58 T N 0.462 114.972 114.554 -0.072 0.000 2.936 58 T HA 0.756 5.112 4.350 0.011 0.000 0.282 58 T C 0.245 175.003 174.700 0.096 0.000 1.003 58 T CA -0.985 61.083 62.100 -0.055 0.000 1.005 58 T CB 1.421 70.096 68.868 -0.322 0.000 1.097 58 T HN 0.345 nan 8.240 nan 0.000 0.532 59 A N 0.529 123.507 122.820 0.265 0.000 2.388 59 A HA 0.606 4.932 4.320 0.011 0.000 0.257 59 A C 1.462 179.185 177.584 0.232 0.000 1.095 59 A CA -0.128 52.032 52.037 0.205 0.000 0.791 59 A CB -0.159 18.924 19.000 0.138 0.000 1.029 59 A HN 1.145 nan 8.150 nan 0.000 0.489 60 G N 0.846 109.732 108.800 0.143 0.000 2.425 60 G HA2 0.047 4.014 3.960 0.011 0.000 0.213 60 G HA3 0.047 4.014 3.960 0.011 0.000 0.213 60 G C 1.261 176.301 174.900 0.234 0.000 1.201 60 G CA 1.234 46.432 45.100 0.164 0.000 0.799 60 G HN 0.694 nan 8.290 nan 0.000 0.534 61 L N -0.549 120.770 121.223 0.159 0.000 2.117 61 L HA 0.352 4.699 4.340 0.011 0.000 0.200 61 L C 1.239 178.185 176.870 0.126 0.000 1.110 61 L CA 0.738 55.659 54.840 0.136 0.000 0.774 61 L CB -0.489 41.623 42.059 0.087 0.000 0.934 61 L HN 0.289 nan 8.230 nan 0.000 0.456 62 E N 0.350 120.593 120.200 0.072 0.000 7.515 62 E HA -0.386 3.971 4.350 0.011 0.000 0.161 62 E C 0.396 177.019 176.600 0.039 0.000 1.490 62 E CA 1.467 57.875 56.400 0.014 0.000 2.612 62 E CB -0.178 29.456 29.700 -0.109 0.000 1.681 62 E HN 0.521 nan 8.360 nan 0.000 0.403 63 E N 0.173 120.366 120.200 -0.011 0.000 2.365 63 E HA -0.048 4.308 4.350 0.011 0.000 0.188 63 E C -0.609 176.045 176.600 0.091 0.000 1.102 63 E CA -0.107 56.304 56.400 0.018 0.000 0.927 63 E CB 0.045 29.735 29.700 -0.015 0.000 1.073 63 E HN 0.193 nan 8.360 nan 0.000 0.467 64 Y N 0.541 120.879 120.300 0.063 0.000 2.404 64 Y HA 0.065 4.622 4.550 0.012 0.000 0.344 64 Y C 0.946 176.867 175.900 0.035 0.000 0.995 64 Y CA -0.829 57.317 58.100 0.077 0.000 1.201 64 Y CB 0.832 39.385 38.460 0.155 0.000 1.151 64 Y HN 0.100 nan 8.280 nan 0.000 0.517 65 S N 1.934 117.748 115.700 0.190 0.000 3.881 65 S HA 0.439 4.916 4.470 0.011 0.000 0.189 65 S C 1.417 175.989 174.600 -0.047 0.000 1.135 65 S CA 0.069 58.296 58.200 0.045 0.000 1.435 65 S CB -0.081 63.145 63.200 0.044 0.000 1.506 65 S HN 0.399 nan 8.310 nan 0.000 0.814 66 A N 0.749 123.541 122.820 -0.046 0.000 2.248 66 A HA 0.299 4.626 4.320 0.011 0.000 0.210 66 A C 1.873 179.401 177.584 -0.093 0.000 1.174 66 A CA 0.629 52.615 52.037 -0.086 0.000 0.750 66 A CB -1.057 17.911 19.000 -0.054 0.000 0.780 66 A HN 0.630 nan 8.150 nan 0.000 0.478 67 M N -1.096 118.486 119.600 -0.032 0.000 2.492 67 M HA -0.046 4.440 4.480 0.011 0.000 0.262 67 M C 1.973 178.049 176.300 -0.373 0.000 1.090 67 M CA 0.889 56.186 55.300 -0.006 0.000 1.110 67 M CB -0.039 32.750 32.600 0.314 0.000 1.407 67 M HN 0.464 nan 8.290 nan 0.000 0.470 68 R N -0.485 119.710 120.500 -0.508 0.000 2.100 68 R HA -0.050 4.296 4.340 0.011 0.000 0.220 68 R C 1.423 177.198 176.300 -0.877 0.000 1.091 68 R CA 1.078 56.538 56.100 -1.066 0.000 0.986 68 R CB -0.296 29.642 30.300 -0.603 0.000 0.888 68 R HN 0.249 nan 8.270 nan 0.000 0.444 69 D N 1.106 121.250 120.400 -0.427 0.000 2.149 69 D HA -0.250 4.397 4.640 0.011 0.000 0.194 69 D C 1.850 178.004 176.300 -0.243 0.000 1.001 69 D CA 1.412 55.245 54.000 -0.278 0.000 0.849 69 D CB -0.089 40.614 40.800 -0.161 0.000 0.939 69 D HN 0.233 nan 8.370 nan 0.000 0.449 70 Q N -0.689 118.975 119.800 -0.226 0.000 1.975 70 Q HA -0.235 4.112 4.340 0.011 0.000 0.205 70 Q C 2.316 178.275 176.000 -0.068 0.000 0.990 70 Q CA 1.736 57.471 55.803 -0.113 0.000 0.845 70 Q CB -0.300 28.403 28.738 -0.059 0.000 0.913 70 Q HN 0.569 nan 8.270 nan 0.000 0.420 71 Y N -1.083 119.196 120.300 -0.035 0.000 2.421 71 Y HA -0.017 4.539 4.550 0.010 0.000 0.292 71 Y C 1.764 177.724 175.900 0.100 0.000 1.136 71 Y CA 0.831 58.936 58.100 0.008 0.000 1.255 71 Y CB -0.581 37.863 38.460 -0.027 0.000 0.991 71 Y HN 0.092 nan 8.280 nan 0.000 0.552 72 M N 1.088 120.732 119.600 0.072 0.000 2.254 72 M HA -0.053 4.433 4.480 0.011 0.000 0.265 72 M C 2.235 178.682 176.300 0.245 0.000 1.066 72 M CA 1.667 57.125 55.300 0.263 0.000 1.123 72 M CB -0.189 32.371 32.600 -0.066 0.000 1.388 72 M HN 0.393 nan 8.290 nan 0.000 0.425 73 R N -0.151 120.405 120.500 0.094 0.000 2.153 73 R HA -0.004 4.343 4.340 0.011 0.000 0.218 73 R C 1.747 178.110 176.300 0.104 0.000 1.072 73 R CA 1.713 57.865 56.100 0.087 0.000 0.990 73 R CB -1.098 29.220 30.300 0.029 0.000 0.889 73 R HN 0.336 nan 8.270 nan 0.000 0.452 74 T N -2.151 112.466 114.554 0.105 0.000 3.081 74 T HA 0.151 4.507 4.350 0.011 0.000 0.255 74 T C 1.102 175.828 174.700 0.044 0.000 1.113 74 T CA 0.092 62.235 62.100 0.071 0.000 1.082 74 T CB 0.173 69.077 68.868 0.060 0.000 0.939 74 T HN 0.302 nan 8.240 nan 0.000 0.506 75 G N 0.757 109.587 108.800 0.051 0.000 2.378 75 G HA2 0.318 4.284 3.960 0.011 0.000 0.255 75 G HA3 0.318 4.284 3.960 0.011 0.000 0.255 75 G C 0.318 175.084 174.900 -0.224 0.000 1.270 75 G CA -0.502 44.483 45.100 -0.191 0.000 0.876 75 G HN 0.411 nan 8.290 nan 0.000 0.521 76 E N 1.097 121.159 120.200 -0.230 0.000 2.190 76 E HA 0.144 4.501 4.350 0.011 0.000 0.191 76 E C 1.274 177.758 176.600 -0.192 0.000 0.978 76 E CA 0.572 56.895 56.400 -0.128 0.000 0.839 76 E CB 0.467 30.151 29.700 -0.026 0.000 0.787 76 E HN 0.563 nan 8.360 nan 0.000 0.473 77 G N 0.102 108.665 108.800 -0.394 0.000 2.718 77 G HA2 0.516 4.483 3.960 0.011 0.000 0.295 77 G HA3 0.516 4.483 3.960 0.011 0.000 0.295 77 G C -1.597 172.944 174.900 -0.599 0.000 1.421 77 G CA -0.751 44.164 45.100 -0.308 0.000 0.902 77 G HN -0.047 nan 8.290 nan 0.000 0.501 78 F N 0.283 120.224 119.950 -0.014 0.000 2.529 78 F HA 0.527 5.059 4.527 0.009 0.000 0.320 78 F C 0.158 175.924 175.800 -0.055 0.000 1.118 78 F CA -0.860 57.127 58.000 -0.022 0.000 0.915 78 F CB 2.358 41.356 39.000 -0.004 0.000 1.161 78 F HN 0.102 nan 8.300 nan 0.000 0.445 79 L N 3.283 124.525 121.223 0.033 0.000 2.265 79 L HA 0.397 4.744 4.340 0.011 0.000 0.288 79 L C -0.922 175.947 176.870 -0.002 0.000 1.058 79 L CA -0.410 54.389 54.840 -0.068 0.000 0.809 79 L CB 0.958 42.855 42.059 -0.270 0.000 1.179 79 L HN 0.696 nan 8.230 nan 0.000 0.429 80 C N 4.416 123.739 119.300 0.038 0.000 2.258 80 C HA 0.449 4.916 4.460 0.011 0.000 0.321 80 C C 0.421 175.463 174.990 0.087 0.000 1.168 80 C CA -0.854 58.199 59.018 0.059 0.000 1.531 80 C CB 0.500 28.318 27.740 0.130 0.000 2.095 80 C HN 0.442 nan 8.230 nan 0.000 0.449 81 V N 4.800 124.716 119.914 0.003 0.000 2.539 81 V HA 0.711 4.838 4.120 0.011 0.000 0.292 81 V C -0.116 176.047 176.094 0.115 0.000 1.045 81 V CA -0.272 62.016 62.300 -0.019 0.000 0.945 81 V CB 0.990 32.757 31.823 -0.094 0.000 0.993 81 V HN 0.779 nan 8.190 nan 0.000 0.464 82 F N 1.599 121.599 119.950 0.084 0.000 2.692 82 F HA 0.987 5.519 4.527 0.010 0.000 0.320 82 F C -0.266 175.589 175.800 0.093 0.000 1.123 82 F CA -1.430 56.640 58.000 0.116 0.000 0.961 82 F CB 1.503 40.637 39.000 0.224 0.000 1.383 82 F HN 0.592 nan 8.300 nan 0.000 0.483 83 A N 1.081 124.063 122.820 0.269 0.000 2.337 83 A HA 0.638 4.965 4.320 0.011 0.000 0.329 83 A C 0.279 178.023 177.584 0.266 0.000 1.146 83 A CA -0.536 51.571 52.037 0.117 0.000 0.800 83 A CB 0.692 19.759 19.000 0.111 0.000 1.220 83 A HN 1.099 nan 8.150 nan 0.000 0.472 84 I N 0.384 121.031 120.570 0.129 0.000 3.111 84 I HA -0.018 4.158 4.170 0.011 0.000 0.272 84 I C 1.076 177.262 176.117 0.115 0.000 1.268 84 I CA 1.291 62.694 61.300 0.172 0.000 1.467 84 I CB -0.411 37.638 38.000 0.081 0.000 1.087 84 I HN 0.573 nan 8.210 nan 0.000 0.467 85 N N 1.176 119.935 118.700 0.098 0.000 2.235 85 N HA 0.018 4.764 4.740 0.011 0.000 0.209 85 N C -0.369 175.195 175.510 0.090 0.000 1.122 85 N CA -0.065 53.029 53.050 0.074 0.000 0.845 85 N CB -0.439 38.081 38.487 0.055 0.000 1.004 85 N HN 0.641 nan 8.380 nan 0.000 0.499 86 N N 0.143 118.921 118.700 0.130 0.000 2.746 86 N HA 0.154 4.901 4.740 0.011 0.000 0.250 86 N C -0.069 175.535 175.510 0.156 0.000 1.146 86 N CA -0.164 52.967 53.050 0.135 0.000 0.828 86 N CB 0.841 39.417 38.487 0.148 0.000 1.158 86 N HN -0.136 nan 8.380 nan 0.000 0.519 87 T N 1.356 115.981 114.554 0.118 0.000 2.699 87 T HA -0.226 4.130 4.350 0.011 0.000 0.268 87 T C 1.729 176.519 174.700 0.149 0.000 1.036 87 T CA 1.240 63.419 62.100 0.131 0.000 1.147 87 T CB -0.067 68.856 68.868 0.091 0.000 0.862 87 T HN 0.513 nan 8.240 nan 0.000 0.446 88 K N 1.249 121.718 120.400 0.114 0.000 2.113 88 K HA -0.169 4.157 4.320 0.011 0.000 0.208 88 K C 2.503 179.177 176.600 0.125 0.000 1.047 88 K CA 1.756 58.102 56.287 0.098 0.000 0.928 88 K CB -0.231 32.321 32.500 0.086 0.000 0.716 88 K HN 0.472 nan 8.250 nan 0.000 0.446 89 S N -0.113 115.690 115.700 0.172 0.000 2.399 89 S HA -0.166 4.310 4.470 0.011 0.000 0.231 89 S C 1.858 176.599 174.600 0.234 0.000 1.022 89 S CA 0.841 59.174 58.200 0.222 0.000 0.983 89 S CB -0.584 62.778 63.200 0.270 0.000 0.803 89 S HN 0.431 nan 8.310 nan 0.000 0.480 90 F N 2.742 122.672 119.950 -0.033 0.000 2.206 90 F HA 0.151 4.684 4.527 0.010 0.000 0.298 90 F C 2.145 177.849 175.800 -0.160 0.000 1.090 90 F CA 1.214 59.010 58.000 -0.339 0.000 1.323 90 F CB -0.501 38.169 39.000 -0.550 0.000 1.028 90 F HN 0.220 nan 8.300 nan 0.000 0.492 91 E N -0.204 119.885 120.200 -0.184 0.000 2.106 91 E HA -0.188 4.169 4.350 0.011 0.000 0.192 91 E C 1.593 178.143 176.600 -0.084 0.000 0.984 91 E CA 1.225 57.493 56.400 -0.219 0.000 0.806 91 E CB -0.247 29.401 29.700 -0.087 0.000 0.750 91 E HN 0.358 nan 8.360 nan 0.000 0.458 92 D N 0.743 121.159 120.400 0.026 0.000 2.309 92 D HA -0.121 4.525 4.640 0.011 0.000 0.212 92 D C 1.700 178.114 176.300 0.190 0.000 0.968 92 D CA 0.450 54.513 54.000 0.106 0.000 0.882 92 D CB -0.031 40.889 40.800 0.201 0.000 0.918 92 D HN 0.122 nan 8.370 nan 0.000 0.503 93 I N 0.587 121.246 120.570 0.148 0.000 2.151 93 I HA -0.285 3.891 4.170 0.011 0.000 0.243 93 I C 2.198 178.409 176.117 0.157 0.000 1.080 93 I CA 1.326 62.755 61.300 0.216 0.000 1.339 93 I CB -1.014 37.080 38.000 0.156 0.000 1.039 93 I HN 0.137 nan 8.210 nan 0.000 0.409 94 H N 0.907 119.994 119.070 0.029 0.000 2.357 94 H HA -0.255 4.307 4.556 0.009 0.000 0.296 94 H C 2.191 177.487 175.328 -0.052 0.000 1.108 94 H CA 2.115 58.172 56.048 0.015 0.000 1.273 94 H CB 0.057 29.808 29.762 -0.019 0.000 1.367 94 H HN 0.194 nan 8.280 nan 0.000 0.498 95 Q N -0.649 119.102 119.800 -0.083 0.000 2.096 95 Q HA -0.188 4.159 4.340 0.011 0.000 0.208 95 Q C 2.095 177.909 176.000 -0.309 0.000 0.993 95 Q CA 2.052 57.728 55.803 -0.212 0.000 0.862 95 Q CB -0.638 27.921 28.738 -0.299 0.000 0.915 95 Q HN 0.630 nan 8.270 nan 0.000 0.416 96 Y N -0.565 119.660 120.300 -0.125 0.000 2.184 96 Y HA -0.134 4.421 4.550 0.010 0.000 0.290 96 Y C 2.436 178.186 175.900 -0.250 0.000 1.129 96 Y CA 1.439 59.458 58.100 -0.135 0.000 1.144 96 Y CB -0.303 38.125 38.460 -0.053 0.000 0.995 96 Y HN 0.069 nan 8.280 nan 0.000 0.513 97 R N 0.884 121.268 120.500 -0.194 0.000 2.096 97 R HA -0.173 4.174 4.340 0.011 0.000 0.240 97 R C 1.847 177.903 176.300 -0.406 0.000 1.139 97 R CA 2.040 57.901 56.100 -0.399 0.000 0.952 97 R CB -0.338 29.560 30.300 -0.671 0.000 0.854 97 R HN 0.176 nan 8.270 nan 0.000 0.436 98 E N 0.350 120.300 120.200 -0.417 0.000 2.072 98 E HA -0.210 4.146 4.350 0.011 0.000 0.190 98 E C 1.935 178.399 176.600 -0.227 0.000 0.982 98 E CA 1.219 57.438 56.400 -0.303 0.000 0.803 98 E CB -0.311 29.234 29.700 -0.258 0.000 0.755 98 E HN 0.590 nan 8.360 nan 0.000 0.453 99 Q N 0.424 120.088 119.800 -0.227 0.000 2.124 99 Q HA -0.107 4.240 4.340 0.011 0.000 0.202 99 Q C 2.299 178.164 176.000 -0.224 0.000 0.977 99 Q CA 0.870 56.552 55.803 -0.201 0.000 0.850 99 Q CB -0.063 28.553 28.738 -0.203 0.000 0.901 99 Q HN 0.236 nan 8.270 nan 0.000 0.429 100 I N 0.513 120.910 120.570 -0.288 0.000 2.208 100 I HA -0.320 3.857 4.170 0.011 0.000 0.245 100 I C 2.211 178.167 176.117 -0.269 0.000 1.097 100 I CA 1.349 62.415 61.300 -0.391 0.000 1.363 100 I CB -0.119 37.507 38.000 -0.623 0.000 1.051 100 I HN 0.157 nan 8.210 nan 0.000 0.413 101 K N 0.100 120.362 120.400 -0.229 0.000 2.057 101 K HA -0.172 4.154 4.320 0.011 0.000 0.207 101 K C 2.290 178.825 176.600 -0.109 0.000 1.049 101 K CA 1.144 57.337 56.287 -0.155 0.000 0.931 101 K CB -0.167 32.241 32.500 -0.153 0.000 0.714 101 K HN 0.198 nan 8.250 nan 0.000 0.440 102 R N 0.582 121.011 120.500 -0.117 0.000 2.082 102 R HA -0.158 4.189 4.340 0.011 0.000 0.234 102 R C 2.410 178.664 176.300 -0.077 0.000 1.136 102 R CA 2.132 58.178 56.100 -0.090 0.000 0.935 102 R CB -0.462 29.778 30.300 -0.100 0.000 0.842 102 R HN 0.238 nan 8.270 nan 0.000 0.430 103 V N -1.170 118.688 119.914 -0.094 0.000 2.719 103 V HA -0.017 4.109 4.120 0.011 0.000 0.252 103 V C 1.430 177.499 176.094 -0.042 0.000 1.065 103 V CA 1.325 63.582 62.300 -0.072 0.000 1.086 103 V CB -0.189 31.581 31.823 -0.090 0.000 0.700 103 V HN 0.089 nan 8.190 nan 0.000 0.467 104 K N -0.311 120.064 120.400 -0.043 0.000 2.444 104 K HA 0.087 4.414 4.320 0.011 0.000 0.193 104 K C 0.375 176.978 176.600 0.004 0.000 1.024 104 K CA 0.576 56.862 56.287 -0.001 0.000 1.077 104 K CB -0.369 32.139 32.500 0.013 0.000 0.833 104 K HN 0.532 nan 8.250 nan 0.000 0.517 105 D N 0.555 120.947 120.400 -0.014 0.000 2.911 105 D HA -0.149 4.498 4.640 0.011 0.000 0.227 105 D C -0.580 175.723 176.300 0.005 0.000 1.164 105 D CA 1.001 54.998 54.000 -0.006 0.000 0.782 105 D CB -1.219 39.584 40.800 0.006 0.000 1.094 105 D HN 0.130 nan 8.370 nan 0.000 0.425 106 S N -1.125 114.575 115.700 -0.001 0.000 2.541 106 S HA 0.364 4.841 4.470 0.011 0.000 0.271 106 S C -0.026 174.573 174.600 -0.001 0.000 1.133 106 S CA -0.692 57.519 58.200 0.020 0.000 0.876 106 S CB 1.674 64.907 63.200 0.056 0.000 1.105 106 S HN -0.096 nan 8.310 nan 0.000 0.470 107 D N 1.224 121.633 120.400 0.016 0.000 2.367 107 D HA 0.095 4.741 4.640 0.011 0.000 0.207 107 D C -0.012 176.305 176.300 0.029 0.000 1.034 107 D CA 0.456 54.460 54.000 0.006 0.000 0.861 107 D CB 0.235 41.045 40.800 0.016 0.000 0.943 107 D HN 0.712 nan 8.370 nan 0.000 0.515 108 D N 1.097 121.540 120.400 0.071 0.000 2.683 108 D HA 0.061 4.708 4.640 0.011 0.000 0.309 108 D C -0.193 176.175 176.300 0.114 0.000 1.238 108 D CA -0.629 53.444 54.000 0.122 0.000 0.936 108 D CB 0.528 41.435 40.800 0.178 0.000 1.001 108 D HN -0.165 nan 8.370 nan 0.000 0.505 109 V N 0.751 120.677 119.914 0.021 0.000 2.472 109 V HA 0.473 4.600 4.120 0.011 0.000 0.290 109 V C -2.548 173.537 176.094 -0.015 0.000 1.037 109 V CA -2.054 60.221 62.300 -0.043 0.000 0.908 109 V CB 1.544 33.378 31.823 0.018 0.000 0.985 109 V HN 0.035 nan 8.190 nan 0.000 0.454 110 P HA 0.147 nan 4.420 nan 0.000 0.258 110 P C -0.662 176.700 177.300 0.105 0.000 1.172 110 P CA 0.780 63.876 63.100 -0.007 0.000 0.762 110 P CB 0.050 31.710 31.700 -0.066 0.000 0.764 111 M N 3.588 123.248 119.600 0.100 0.000 2.414 111 M HA 0.485 4.972 4.480 0.011 0.000 0.287 111 M C -1.962 174.401 176.300 0.105 0.000 1.181 111 M CA -0.924 54.455 55.300 0.131 0.000 0.933 111 M CB 2.236 34.908 32.600 0.119 0.000 1.732 111 M HN 0.102 nan 8.290 nan 0.000 0.486 112 V N 5.138 125.106 119.914 0.091 0.000 2.686 112 V HA 0.608 4.734 4.120 0.011 0.000 0.306 112 V C -1.946 174.215 176.094 0.111 0.000 1.065 112 V CA -0.769 61.584 62.300 0.088 0.000 0.894 112 V CB 2.087 33.921 31.823 0.017 0.000 1.004 112 V HN 0.867 nan 8.190 nan 0.000 0.424 113 L N 7.414 128.764 121.223 0.211 0.000 2.361 113 L HA 0.572 4.918 4.340 0.011 0.000 0.278 113 L C -0.445 176.561 176.870 0.227 0.000 1.113 113 L CA 0.614 55.649 54.840 0.325 0.000 0.849 113 L CB 1.174 43.544 42.059 0.518 0.000 1.155 113 L HN 0.583 nan 8.230 nan 0.000 0.452 114 V N 4.965 124.920 119.914 0.069 0.000 2.384 114 V HA 0.576 4.702 4.120 0.011 0.000 0.287 114 V C 0.619 176.466 176.094 -0.411 0.000 1.020 114 V CA -0.453 61.744 62.300 -0.172 0.000 0.850 114 V CB 1.365 33.067 31.823 -0.203 0.000 0.987 114 V HN 0.882 nan 8.190 nan 0.000 0.436 115 G N 3.262 111.750 108.800 -0.521 0.000 2.504 115 G HA2 0.386 4.352 3.960 0.011 0.000 0.326 115 G HA3 0.386 4.352 3.960 0.011 0.000 0.326 115 G C -0.350 174.264 174.900 -0.477 0.000 1.073 115 G CA -0.344 44.244 45.100 -0.852 0.000 1.030 115 G HN 0.638 nan 8.290 nan 0.000 0.448 116 N N 1.263 119.716 118.700 -0.412 0.000 2.458 116 N HA 0.321 5.067 4.740 0.011 0.000 0.271 116 N C 0.637 176.068 175.510 -0.131 0.000 1.210 116 N CA -0.502 52.419 53.050 -0.215 0.000 0.978 116 N CB 0.491 38.882 38.487 -0.160 0.000 1.206 116 N HN 0.486 nan 8.380 nan 0.000 0.536 117 K N -0.594 119.756 120.400 -0.083 0.000 3.251 117 K HA -0.179 4.148 4.320 0.011 0.000 0.282 117 K C 0.783 177.351 176.600 -0.053 0.000 1.201 117 K CA 0.730 56.989 56.287 -0.048 0.000 0.827 117 K CB -2.712 29.784 32.500 -0.007 0.000 1.286 117 K HN 0.691 nan 8.250 nan 0.000 0.503 118 C N -0.612 118.643 119.300 -0.076 0.000 2.449 118 C HA -0.050 4.416 4.460 0.011 0.000 0.283 118 C C 2.101 177.056 174.990 -0.059 0.000 1.453 118 C CA 0.725 59.705 59.018 -0.064 0.000 1.779 118 C CB -0.563 27.127 27.740 -0.083 0.000 1.779 118 C HN 0.618 nan 8.230 nan 0.000 0.546 119 D N 1.187 121.543 120.400 -0.073 0.000 2.312 119 D HA -0.060 4.586 4.640 0.011 0.000 0.211 119 D C 0.696 176.965 176.300 -0.052 0.000 0.964 119 D CA 0.498 54.453 54.000 -0.075 0.000 0.877 119 D CB -0.243 40.489 40.800 -0.114 0.000 0.924 119 D HN 0.542 nan 8.370 nan 0.000 0.515 120 L N 1.130 122.331 121.223 -0.037 0.000 2.305 120 L HA 0.371 4.718 4.340 0.011 0.000 0.281 120 L C 0.322 177.185 176.870 -0.010 0.000 1.085 120 L CA -0.741 54.088 54.840 -0.017 0.000 0.813 120 L CB 1.502 43.560 42.059 -0.002 0.000 1.157 120 L HN -0.036 nan 8.230 nan 0.000 0.436 121 A N 3.847 126.663 122.820 -0.007 0.000 2.366 121 A HA 0.685 5.012 4.320 0.011 0.000 0.322 121 A C 0.497 178.083 177.584 0.004 0.000 1.397 121 A CA 0.283 52.318 52.037 -0.004 0.000 0.984 121 A CB 0.254 19.250 19.000 -0.006 0.000 1.149 121 A HN 0.930 nan 8.150 nan 0.000 0.540 122 A N 2.667 125.491 122.820 0.007 0.000 2.263 122 A HA 0.143 4.470 4.320 0.011 0.000 0.224 122 A C 0.149 177.744 177.584 0.018 0.000 2.879 122 A CA -0.357 51.688 52.037 0.013 0.000 1.767 122 A CB -0.941 nan 19.000 nan 0.000 0.207 122 A HN 0.860 nan 8.150 nan 0.000 0.702 123 R N 0.917 121.425 120.500 0.014 0.000 2.489 123 R HA 0.384 4.730 4.340 0.011 0.000 0.287 123 R C 1.099 177.406 176.300 0.011 0.000 1.053 123 R CA 1.233 57.343 56.100 0.016 0.000 1.036 123 R CB 0.462 30.767 30.300 0.009 0.000 0.966 123 R HN 0.544 nan 8.270 nan 0.000 0.432 124 T N -0.330 114.233 114.554 0.015 0.000 2.975 124 T HA 0.151 4.507 4.350 0.011 0.000 0.261 124 T C 0.115 174.798 174.700 -0.028 0.000 0.984 124 T CA -0.245 61.858 62.100 0.005 0.000 0.911 124 T CB 0.555 69.438 68.868 0.024 0.000 1.127 124 T HN 0.218 nan 8.240 nan 0.000 0.514 125 V N 3.386 123.269 119.914 -0.052 0.000 2.311 125 V HA 0.396 4.522 4.120 0.011 0.000 0.275 125 V C -0.150 175.856 176.094 -0.147 0.000 1.022 125 V CA -0.994 61.193 62.300 -0.189 0.000 0.830 125 V CB 1.069 32.712 31.823 -0.300 0.000 1.012 125 V HN 0.356 nan 8.190 nan 0.000 0.452 126 E N 2.505 122.618 120.200 -0.144 0.000 2.413 126 E HA 0.123 4.479 4.350 0.011 0.000 0.263 126 E C 1.285 177.819 176.600 -0.110 0.000 1.015 126 E CA 0.068 56.413 56.400 -0.092 0.000 0.916 126 E CB 1.167 30.824 29.700 -0.071 0.000 0.947 126 E HN 0.620 nan 8.360 nan 0.000 0.440 127 S N 2.702 118.391 115.700 -0.019 0.000 2.374 127 S HA -0.229 4.248 4.470 0.011 0.000 0.227 127 S C 1.746 176.318 174.600 -0.047 0.000 1.037 127 S CA 1.482 59.710 58.200 0.045 0.000 1.024 127 S CB -0.052 63.217 63.200 0.114 0.000 0.861 127 S HN 0.421 nan 8.310 nan 0.000 0.456 128 R N 0.911 121.382 120.500 -0.047 0.000 2.120 128 R HA -0.076 4.271 4.340 0.011 0.000 0.234 128 R C 2.574 178.812 176.300 -0.104 0.000 1.123 128 R CA 1.281 57.347 56.100 -0.056 0.000 0.975 128 R CB -0.168 30.111 30.300 -0.035 0.000 0.866 128 R HN 0.525 nan 8.270 nan 0.000 0.446 129 Q N -0.867 118.846 119.800 -0.146 0.000 2.050 129 Q HA -0.141 4.205 4.340 0.011 0.000 0.202 129 Q C 2.123 178.034 176.000 -0.148 0.000 0.980 129 Q CA 1.692 57.413 55.803 -0.136 0.000 0.840 129 Q CB -0.141 28.473 28.738 -0.206 0.000 0.898 129 Q HN 0.380 nan 8.270 nan 0.000 0.424 130 A N 0.477 123.066 122.820 -0.384 0.000 1.968 130 A HA -0.162 4.164 4.320 0.011 0.000 0.217 130 A C 2.059 179.295 177.584 -0.579 0.000 1.169 130 A CA 0.879 52.600 52.037 -0.526 0.000 0.638 130 A CB -0.215 18.219 19.000 -0.943 0.000 0.812 130 A HN 0.181 nan 8.150 nan 0.000 0.446 131 Q N 0.349 119.896 119.800 -0.422 0.000 2.084 131 Q HA -0.170 4.177 4.340 0.011 0.000 0.202 131 Q C 1.339 177.288 176.000 -0.086 0.000 0.978 131 Q CA 1.867 57.580 55.803 -0.149 0.000 0.844 131 Q CB -0.403 28.327 28.738 -0.013 0.000 0.898 131 Q HN 0.663 nan 8.270 nan 0.000 0.426 132 D N -0.009 120.332 120.400 -0.099 0.000 2.123 132 D HA -0.113 4.534 4.640 0.011 0.000 0.200 132 D C 1.948 178.172 176.300 -0.127 0.000 0.976 132 D CA 0.356 54.308 54.000 -0.080 0.000 0.831 132 D CB -0.286 40.475 40.800 -0.065 0.000 0.974 132 D HN 0.090 nan 8.370 nan 0.000 0.469 133 L N 1.068 122.192 121.223 -0.166 0.000 1.970 133 L HA -0.176 4.170 4.340 0.011 0.000 0.212 133 L C 2.150 178.752 176.870 -0.447 0.000 1.071 133 L CA 2.043 56.685 54.840 -0.329 0.000 0.751 133 L CB -0.797 41.093 42.059 -0.281 0.000 0.889 133 L HN 0.023 nan 8.230 nan 0.000 0.432 134 A N -0.850 121.834 122.820 -0.228 0.000 1.940 134 A HA -0.272 4.054 4.320 0.011 0.000 0.219 134 A C 2.523 180.110 177.584 0.005 0.000 1.176 134 A CA 1.934 53.945 52.037 -0.044 0.000 0.631 134 A CB -0.710 18.366 19.000 0.125 0.000 0.814 134 A HN 0.510 nan 8.150 nan 0.000 0.446 135 R N 0.132 120.619 120.500 -0.021 0.000 2.092 135 R HA -0.127 4.220 4.340 0.011 0.000 0.231 135 R C 2.543 178.847 176.300 0.007 0.000 1.119 135 R CA 1.782 57.889 56.100 0.012 0.000 0.970 135 R CB -0.233 30.069 30.300 0.003 0.000 0.864 135 R HN 0.711 nan 8.270 nan 0.000 0.440 136 S N -0.418 115.246 115.700 -0.061 0.000 2.355 136 S HA -0.102 4.374 4.470 0.011 0.000 0.222 136 S C 0.527 175.194 174.600 0.112 0.000 1.031 136 S CA 0.336 58.523 58.200 -0.021 0.000 0.993 136 S CB -0.469 62.672 63.200 -0.098 0.000 0.859 136 S HN 0.163 nan 8.310 nan 0.000 0.453 137 Y N 2.379 122.708 120.300 0.049 0.000 2.480 137 Y HA 0.487 5.042 4.550 0.007 0.000 0.338 137 Y C 1.497 177.429 175.900 0.054 0.000 1.220 137 Y CA -0.983 57.148 58.100 0.051 0.000 1.430 137 Y CB -0.352 38.142 38.460 0.055 0.000 1.311 137 Y HN 0.248 nan 8.280 nan 0.000 0.575 138 G N 3.118 112.038 108.800 0.199 0.000 3.458 138 G HA2 0.411 4.377 3.960 0.011 0.000 0.256 138 G HA3 0.411 4.377 3.960 0.011 0.000 0.256 138 G C -0.493 174.494 174.900 0.145 0.000 0.938 138 G CA 0.023 45.207 45.100 0.140 0.000 1.890 138 G HN 0.390 nan 8.290 nan 0.000 0.639 139 I N 0.724 121.398 120.570 0.174 0.000 2.569 139 I HA 0.413 4.589 4.170 0.011 0.000 0.296 139 I C -2.232 173.983 176.117 0.164 0.000 1.028 139 I CA -2.524 58.883 61.300 0.179 0.000 1.082 139 I CB 3.090 41.246 38.000 0.260 0.000 1.264 139 I HN 0.030 nan 8.210 nan 0.000 0.429 140 P HA 0.057 nan 4.420 nan 0.000 0.269 140 P C -1.638 175.778 177.300 0.194 0.000 1.209 140 P CA 0.085 63.264 63.100 0.131 0.000 0.776 140 P CB 0.192 31.939 31.700 0.079 0.000 0.876 141 Y N 4.430 124.766 120.300 0.060 0.000 2.328 141 Y HA 0.577 5.133 4.550 0.009 0.000 0.333 141 Y C -0.859 175.056 175.900 0.025 0.000 0.958 141 Y CA -1.658 56.482 58.100 0.066 0.000 1.167 141 Y CB 0.501 39.011 38.460 0.084 0.000 1.151 141 Y HN 0.277 nan 8.280 nan 0.000 0.470 142 I N 4.351 124.647 120.570 -0.456 0.000 2.436 142 I HA 0.504 4.681 4.170 0.011 0.000 0.289 142 I C -1.152 174.583 176.117 -0.635 0.000 1.010 142 I CA -0.410 60.589 61.300 -0.501 0.000 1.098 142 I CB 1.708 39.570 38.000 -0.229 0.000 1.266 142 I HN 0.593 nan 8.210 nan 0.000 0.434 143 E N 5.263 125.113 120.200 -0.584 0.000 2.313 143 E HA 0.440 4.796 4.350 0.011 0.000 0.276 143 E C -0.464 175.982 176.600 -0.256 0.000 1.031 143 E CA -0.352 55.806 56.400 -0.403 0.000 0.857 143 E CB 1.188 30.719 29.700 -0.281 0.000 1.040 143 E HN 0.794 nan 8.360 nan 0.000 0.408 144 T N -1.053 113.368 114.554 -0.222 0.000 2.901 144 T HA 0.536 4.893 4.350 0.011 0.000 0.293 144 T C -0.461 174.159 174.700 -0.133 0.000 1.084 144 T CA -0.969 61.033 62.100 -0.164 0.000 1.008 144 T CB 1.854 70.629 68.868 -0.154 0.000 1.170 144 T HN 0.238 nan 8.240 nan 0.000 0.509 145 S N -0.479 115.154 115.700 -0.111 0.000 2.736 145 S HA 0.595 5.071 4.470 0.011 0.000 0.285 145 S C 0.958 175.499 174.600 -0.098 0.000 1.163 145 S CA -0.196 57.937 58.200 -0.112 0.000 1.025 145 S CB 0.805 63.924 63.200 -0.135 0.000 1.030 145 S HN 1.159 nan 8.310 nan 0.000 0.486 146 A N 4.882 127.675 122.820 -0.045 0.000 2.066 146 A HA 0.061 4.388 4.320 0.011 0.000 0.218 146 A C 1.980 179.518 177.584 -0.078 0.000 1.157 146 A CA 1.207 53.268 52.037 0.039 0.000 0.670 146 A CB -0.336 18.773 19.000 0.183 0.000 0.804 146 A HN 0.818 nan 8.150 nan 0.000 0.453 147 K N -0.216 119.917 120.400 -0.444 0.000 1.984 147 K HA -0.136 4.191 4.320 0.011 0.000 0.209 147 K C 1.949 178.257 176.600 -0.488 0.000 1.046 147 K CA 1.922 57.597 56.287 -1.019 0.000 0.934 147 K CB -0.227 31.721 32.500 -0.921 0.000 0.717 147 K HN 0.572 nan 8.250 nan 0.000 0.438 148 T N -2.485 111.898 114.554 -0.284 0.000 3.107 148 T HA 0.147 4.503 4.350 0.011 0.000 0.249 148 T C 0.788 175.415 174.700 -0.122 0.000 1.096 148 T CA 0.172 62.164 62.100 -0.180 0.000 1.012 148 T CB 0.104 68.886 68.868 -0.142 0.000 0.977 148 T HN 0.413 nan 8.240 nan 0.000 0.527 149 R N -0.070 120.364 120.500 -0.109 0.000 3.954 149 R HA -0.149 4.198 4.340 0.011 0.000 0.422 149 R C -0.197 176.054 176.300 -0.081 0.000 1.091 149 R CA 0.617 56.671 56.100 -0.076 0.000 1.168 149 R CB -1.601 28.663 30.300 -0.060 0.000 1.752 149 R HN 0.509 nan 8.270 nan 0.000 0.547 150 Q N 0.190 119.935 119.800 -0.092 0.000 2.255 150 Q HA 0.126 4.472 4.340 0.011 0.000 0.280 150 Q C 1.216 177.158 176.000 -0.097 0.000 1.068 150 Q CA 1.722 57.470 55.803 -0.091 0.000 0.911 150 Q CB 0.714 29.396 28.738 -0.094 0.000 1.157 150 Q HN 0.525 nan 8.270 nan 0.000 0.380 151 G N 2.237 110.978 108.800 -0.098 0.000 2.189 151 G HA2 -0.367 3.599 3.960 0.011 0.000 0.267 151 G HA3 -0.367 3.599 3.960 0.011 0.000 0.267 151 G C 0.733 175.573 174.900 -0.100 0.000 0.975 151 G CA 0.842 45.877 45.100 -0.110 0.000 0.644 151 G HN 0.700 nan 8.290 nan 0.000 0.537 152 V N -1.851 118.020 119.914 -0.071 0.000 2.307 152 V HA 0.041 4.168 4.120 0.011 0.000 0.245 152 V C 2.141 178.239 176.094 0.007 0.000 1.045 152 V CA 2.749 65.052 62.300 0.006 0.000 1.024 152 V CB -0.634 31.208 31.823 0.031 0.000 0.651 152 V HN 0.480 nan 8.190 nan 0.000 0.449 153 E N 0.263 120.354 120.200 -0.181 0.000 2.153 153 E HA -0.210 4.147 4.350 0.011 0.000 0.194 153 E C 1.879 178.152 176.600 -0.545 0.000 0.988 153 E CA 1.567 57.662 56.400 -0.509 0.000 0.811 153 E CB -0.247 29.029 29.700 -0.707 0.000 0.746 153 E HN 0.797 nan 8.360 nan 0.000 0.466 154 D N 0.352 120.590 120.400 -0.270 0.000 2.088 154 D HA -0.193 4.454 4.640 0.011 0.000 0.191 154 D C 1.944 178.193 176.300 -0.085 0.000 0.992 154 D CA 1.865 55.779 54.000 -0.143 0.000 0.831 154 D CB -0.091 40.642 40.800 -0.111 0.000 0.973 154 D HN 0.164 nan 8.370 nan 0.000 0.447 155 A N -0.459 122.298 122.820 -0.104 0.000 1.884 155 A HA -0.213 4.114 4.320 0.011 0.000 0.219 155 A C 2.178 179.686 177.584 -0.125 0.000 1.197 155 A CA 1.584 53.534 52.037 -0.145 0.000 0.637 155 A CB -1.282 17.576 19.000 -0.237 0.000 0.827 155 A HN 0.354 nan 8.150 nan 0.000 0.450 156 F N -1.970 117.917 119.950 -0.106 0.000 2.186 156 F HA -0.108 4.426 4.527 0.012 0.000 0.299 156 F C 2.292 178.154 175.800 0.103 0.000 1.090 156 F CA 1.274 59.254 58.000 -0.035 0.000 1.307 156 F CB -0.418 38.546 39.000 -0.060 0.000 1.019 156 F HN 0.257 nan 8.300 nan 0.000 0.489 157 Y N -0.055 120.296 120.300 0.085 0.000 2.263 157 Y HA -0.116 4.440 4.550 0.010 0.000 0.292 157 Y C 2.650 178.528 175.900 -0.036 0.000 1.130 157 Y CA 0.889 58.987 58.100 -0.002 0.000 1.179 157 Y CB -1.758 36.697 38.460 -0.009 0.000 0.998 157 Y HN -0.008 nan 8.280 nan 0.000 0.532 158 T N 0.958 115.598 114.554 0.144 0.000 2.720 158 T HA -0.196 4.161 4.350 0.011 0.000 0.268 158 T C 2.078 176.794 174.700 0.026 0.000 1.037 158 T CA 1.506 63.640 62.100 0.057 0.000 1.144 158 T CB -0.636 68.243 68.868 0.019 0.000 0.864 158 T HN 0.161 nan 8.240 nan 0.000 0.444 159 L N 1.137 122.368 121.223 0.013 0.000 2.027 159 L HA 0.019 4.366 4.340 0.011 0.000 0.206 159 L C 2.474 179.316 176.870 -0.047 0.000 1.074 159 L CA 1.400 56.231 54.840 -0.014 0.000 0.745 159 L CB -0.815 41.220 42.059 -0.039 0.000 0.898 159 L HN 0.064 nan 8.230 nan 0.000 0.433 160 V N 0.119 119.979 119.914 -0.090 0.000 2.324 160 V HA -0.332 3.794 4.120 0.011 0.000 0.250 160 V C 2.730 178.682 176.094 -0.236 0.000 1.060 160 V CA 2.183 64.293 62.300 -0.317 0.000 1.042 160 V CB -0.702 30.855 31.823 -0.443 0.000 0.650 160 V HN 0.470 nan 8.190 nan 0.000 0.450 161 R N -0.537 119.898 120.500 -0.109 0.000 2.189 161 R HA -0.097 4.250 4.340 0.011 0.000 0.223 161 R C 2.248 178.549 176.300 0.002 0.000 1.092 161 R CA 0.839 56.909 56.100 -0.050 0.000 0.989 161 R CB -0.180 30.110 30.300 -0.017 0.000 0.876 161 R HN 0.542 nan 8.270 nan 0.000 0.457 162 E N 0.796 121.002 120.200 0.011 0.000 2.106 162 E HA -0.148 4.208 4.350 0.011 0.000 0.192 162 E C 2.010 178.655 176.600 0.076 0.000 0.984 162 E CA 1.024 57.453 56.400 0.049 0.000 0.806 162 E CB -0.063 29.664 29.700 0.044 0.000 0.750 162 E HN 0.384 nan 8.360 nan 0.000 0.458 163 I N 0.830 121.431 120.570 0.052 0.000 2.252 163 I HA -0.229 3.948 4.170 0.011 0.000 0.245 163 I C 2.601 178.826 176.117 0.179 0.000 1.102 163 I CA 0.808 62.177 61.300 0.116 0.000 1.385 163 I CB -0.219 37.871 38.000 0.149 0.000 1.064 163 I HN -0.020 nan 8.210 nan 0.000 0.414 164 R N 0.745 121.328 120.500 0.137 0.000 2.096 164 R HA -0.241 4.105 4.340 0.011 0.000 0.240 164 R C 2.028 178.396 176.300 0.113 0.000 1.139 164 R CA 1.680 57.863 56.100 0.137 0.000 0.952 164 R CB -0.544 29.802 30.300 0.076 0.000 0.854 164 R HN 0.462 nan 8.270 nan 0.000 0.436 165 Q N -0.618 119.242 119.800 0.100 0.000 2.444 165 Q HA 0.013 4.360 4.340 0.011 0.000 0.206 165 Q C 0.686 176.752 176.000 0.109 0.000 0.948 165 Q CA 0.126 55.981 55.803 0.086 0.000 0.946 165 Q CB 0.079 28.858 28.738 0.069 0.000 1.027 165 Q HN 0.365 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.101 119.070 0.052 0.000 2.539 166 H HA 0.000 4.564 4.556 0.014 0.000 0.296 166 H CA 0.000 56.079 56.048 0.052 0.000 1.023 166 H CB 0.000 29.799 29.762 0.062 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496