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 2ce2_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD ECDPTIEDSY 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 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 T N 3.841 118.324 114.554 -0.118 0.000 2.923 2 T HA 0.099 4.450 4.350 0.002 0.000 0.304 2 T C -0.563 173.968 174.700 -0.282 0.000 1.044 2 T CA 0.587 62.554 62.100 -0.221 0.000 1.141 2 T CB -0.079 68.652 68.868 -0.229 0.000 1.023 2 T HN 0.573 nan 8.240 nan 0.000 0.533 3 E N 1.289 121.253 120.200 -0.393 0.000 2.336 3 E HA 0.519 4.870 4.350 0.002 0.000 0.267 3 E C -1.458 174.771 176.600 -0.619 0.000 0.906 3 E CA -0.902 55.290 56.400 -0.347 0.000 0.781 3 E CB 1.714 31.318 29.700 -0.160 0.000 1.261 3 E HN 0.524 nan 8.360 nan 0.000 0.436 4 Y N 0.435 120.737 120.300 0.003 0.000 2.406 4 Y HA 0.294 4.844 4.550 0.001 0.000 0.340 4 Y C -0.235 175.674 175.900 0.016 0.000 0.975 4 Y CA -0.906 57.198 58.100 0.007 0.000 1.056 4 Y CB 1.952 40.425 38.460 0.020 0.000 1.210 4 Y HN 0.274 nan 8.280 nan 0.000 0.448 5 K N 5.029 125.505 120.400 0.128 0.000 2.264 5 K HA 0.577 4.898 4.320 0.002 0.000 0.277 5 K C -1.496 175.133 176.600 0.049 0.000 1.067 5 K CA -0.195 56.140 56.287 0.080 0.000 0.900 5 K CB 0.271 32.760 32.500 -0.018 0.000 1.124 5 K HN 0.707 nan 8.250 nan 0.000 0.469 6 L N 3.959 125.232 121.223 0.082 0.000 2.334 6 L HA 0.589 4.930 4.340 0.002 0.000 0.276 6 L C -0.603 176.237 176.870 -0.050 0.000 1.014 6 L CA -1.371 53.471 54.840 0.003 0.000 0.815 6 L CB 1.862 44.006 42.059 0.142 0.000 1.268 6 L HN 0.248 nan 8.230 nan 0.000 0.428 7 V N 2.593 122.367 119.914 -0.234 0.000 2.656 7 V HA 0.464 4.585 4.120 0.002 0.000 0.307 7 V C -0.308 175.755 176.094 -0.052 0.000 1.051 7 V CA -0.661 61.529 62.300 -0.184 0.000 0.893 7 V CB 2.590 34.185 31.823 -0.380 0.000 0.999 7 V HN 0.447 nan 8.190 nan 0.000 0.426 8 V N 5.258 125.180 119.914 0.015 0.000 2.350 8 V HA 0.610 4.732 4.120 0.002 0.000 0.285 8 V C -0.226 175.878 176.094 0.017 0.000 1.014 8 V CA -0.483 61.829 62.300 0.020 0.000 0.831 8 V CB 1.637 33.489 31.823 0.049 0.000 1.000 8 V HN 0.755 nan 8.190 nan 0.000 0.433 9 V N 1.984 121.896 119.914 -0.003 0.000 2.960 9 V HA 1.161 5.282 4.120 0.002 0.000 0.315 9 V C 0.092 175.960 176.094 -0.378 0.000 1.087 9 V CA -0.151 62.078 62.300 -0.118 0.000 0.982 9 V CB 1.594 33.431 31.823 0.023 0.000 1.039 9 V HN 1.338 nan 8.190 nan 0.000 0.437 10 G N 0.406 108.714 108.800 -0.821 0.000 2.350 10 G HA2 0.638 4.599 3.960 0.002 0.000 0.304 10 G HA3 0.638 4.599 3.960 0.002 0.000 0.304 10 G C -0.408 174.159 174.900 -0.554 0.000 1.421 10 G CA -0.126 44.434 45.100 -0.901 0.000 0.934 10 G HN 1.904 nan 8.290 nan 0.000 0.632 11 A N -0.566 122.145 122.820 -0.182 0.000 2.475 11 A HA 0.617 4.938 4.320 0.002 0.000 0.239 11 A C 1.410 179.026 177.584 0.053 0.000 1.087 11 A CA 1.007 53.104 52.037 0.099 0.000 0.779 11 A CB -0.155 18.946 19.000 0.167 0.000 1.036 11 A HN 2.374 nan 8.150 nan 0.000 0.506 12 G N -1.133 107.719 108.800 0.087 0.000 2.380 12 G HA2 0.513 4.474 3.960 0.002 0.000 0.242 12 G HA3 0.513 4.474 3.960 0.002 0.000 0.242 12 G C 1.225 176.157 174.900 0.053 0.000 1.298 12 G CA 0.474 45.610 45.100 0.060 0.000 0.878 12 G HN 2.356 nan 8.290 nan 0.000 0.542 13 G N 0.078 108.902 108.800 0.040 0.000 2.162 13 G HA2 -0.241 3.720 3.960 0.002 0.000 0.260 13 G HA3 -0.241 3.720 3.960 0.002 0.000 0.260 13 G C 1.297 176.224 174.900 0.044 0.000 0.976 13 G CA 0.925 46.050 45.100 0.041 0.000 0.655 13 G HN 1.954 nan 8.290 nan 0.000 0.533 14 V N -2.270 117.666 119.914 0.037 0.000 2.913 14 V HA 0.438 4.559 4.120 0.002 0.000 0.260 14 V C 2.026 178.129 176.094 0.015 0.000 1.098 14 V CA 1.818 64.136 62.300 0.030 0.000 1.121 14 V CB -0.476 31.362 31.823 0.025 0.000 0.714 14 V HN 2.322 nan 8.190 nan 0.000 0.487 15 G N 0.005 108.819 108.800 0.023 0.000 2.145 15 G HA2 -0.204 3.757 3.960 0.002 0.000 0.176 15 G HA3 -0.204 3.757 3.960 0.002 0.000 0.176 15 G C 0.496 175.411 174.900 0.026 0.000 1.013 15 G CA 0.296 45.418 45.100 0.038 0.000 0.689 15 G HN 0.484 nan 8.290 nan 0.000 0.506 16 K N 0.365 120.771 120.400 0.011 0.000 2.026 16 K HA -0.049 4.272 4.320 0.002 0.000 0.208 16 K C 2.608 179.231 176.600 0.038 0.000 1.048 16 K CA 1.725 58.023 56.287 0.017 0.000 0.929 16 K CB -0.214 32.285 32.500 -0.001 0.000 0.713 16 K HN 0.322 nan 8.250 nan 0.000 0.439 17 S N 0.884 116.594 115.700 0.017 0.000 2.368 17 S HA -0.120 4.351 4.470 0.002 0.000 0.224 17 S C 2.155 176.734 174.600 -0.035 0.000 1.029 17 S CA 1.150 59.343 58.200 -0.011 0.000 0.988 17 S CB -0.218 62.965 63.200 -0.030 0.000 0.838 17 S HN 0.433 nan 8.310 nan 0.000 0.462 18 A N 1.413 124.230 122.820 -0.005 0.000 1.933 18 A HA -0.031 4.290 4.320 0.002 0.000 0.218 18 A C 2.116 179.726 177.584 0.042 0.000 1.175 18 A CA 1.160 53.212 52.037 0.024 0.000 0.628 18 A CB -0.711 18.390 19.000 0.169 0.000 0.814 18 A HN 0.444 nan 8.150 nan 0.000 0.444 19 L N -0.939 120.325 121.223 0.069 0.000 2.027 19 L HA -0.163 4.179 4.340 0.002 0.000 0.206 19 L C 2.862 179.793 176.870 0.102 0.000 1.074 19 L CA 1.801 56.715 54.840 0.123 0.000 0.745 19 L CB -0.931 41.235 42.059 0.179 0.000 0.898 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 T N 0.309 114.917 114.554 0.089 0.000 2.635 20 T HA -0.223 4.128 4.350 0.002 0.000 0.267 20 T C 1.840 176.430 174.700 -0.184 0.000 1.040 20 T CA 1.711 63.797 62.100 -0.023 0.000 1.156 20 T CB -0.295 68.583 68.868 0.017 0.000 0.863 20 T HN 0.209 nan 8.240 nan 0.000 0.430 21 I N 0.655 121.106 120.570 -0.199 0.000 2.493 21 I HA -0.121 4.050 4.170 0.002 0.000 0.254 21 I C 2.869 178.814 176.117 -0.287 0.000 1.160 21 I CA 0.821 61.946 61.300 -0.291 0.000 1.445 21 I CB -0.298 37.498 38.000 -0.339 0.000 1.086 21 I HN 0.169 nan 8.210 nan 0.000 0.433 22 Q N 0.345 120.032 119.800 -0.187 0.000 2.079 22 Q HA -0.168 4.173 4.340 0.002 0.000 0.200 22 Q C 2.325 178.226 176.000 -0.165 0.000 0.974 22 Q CA 1.447 57.164 55.803 -0.144 0.000 0.840 22 Q CB -0.380 28.325 28.738 -0.055 0.000 0.898 22 Q HN 0.398 nan 8.270 nan 0.000 0.430 23 L N 0.375 121.456 121.223 -0.235 0.000 2.083 23 L HA -0.145 4.196 4.340 0.002 0.000 0.209 23 L C 2.025 178.755 176.870 -0.234 0.000 1.083 23 L CA 1.486 56.128 54.840 -0.331 0.000 0.752 23 L CB -0.205 41.404 42.059 -0.749 0.000 0.899 23 L HN 0.146 nan 8.230 nan 0.000 0.433 24 I N -1.821 118.617 120.570 -0.220 0.000 2.556 24 I HA -0.076 4.095 4.170 0.002 0.000 0.251 24 I C 1.583 177.638 176.117 -0.103 0.000 1.105 24 I CA 0.345 61.553 61.300 -0.153 0.000 1.436 24 I CB -0.192 37.707 38.000 -0.169 0.000 1.139 24 I HN 0.220 nan 8.210 nan 0.000 0.438 25 Q N 0.619 120.342 119.800 -0.129 0.000 2.282 25 Q HA 0.131 4.472 4.340 0.002 0.000 0.206 25 Q C -0.128 175.906 176.000 0.057 0.000 0.878 25 Q CA 0.036 55.824 55.803 -0.026 0.000 0.944 25 Q CB -0.016 28.703 28.738 -0.032 0.000 1.100 25 Q HN 0.484 nan 8.270 nan 0.000 0.509 26 N N 1.123 119.801 118.700 -0.037 0.000 2.708 26 N HA -0.234 4.508 4.740 0.002 0.000 0.249 26 N C -0.495 175.070 175.510 0.092 0.000 1.097 26 N CA 1.130 54.186 53.050 0.010 0.000 0.710 26 N CB -1.393 37.113 38.487 0.031 0.000 1.032 26 N HN 0.641 nan 8.380 nan 0.000 0.551 27 H N -3.418 115.650 119.070 -0.003 0.000 3.008 27 H HA 0.615 5.173 4.556 0.002 0.000 0.354 27 H C -1.281 174.100 175.328 0.090 0.000 1.252 27 H CA -1.225 54.844 56.048 0.035 0.000 1.117 27 H CB 0.633 30.401 29.762 0.010 0.000 1.857 27 H HN -0.037 nan 8.280 nan 0.000 0.547 28 F N 2.720 122.675 119.950 0.008 0.000 2.394 28 F HA 0.455 4.983 4.527 0.002 0.000 0.340 28 F C -0.443 175.384 175.800 0.044 0.000 1.105 28 F CA -0.962 57.017 58.000 -0.035 0.000 1.124 28 F CB 1.196 40.194 39.000 -0.005 0.000 1.145 28 F HN 0.618 nan 8.300 nan 0.000 0.505 29 V N 3.921 123.389 119.914 -0.744 0.000 2.370 29 V HA 0.318 4.439 4.120 0.002 0.000 0.279 29 V C 0.551 175.875 176.094 -1.283 0.000 1.029 29 V CA -0.525 61.346 62.300 -0.715 0.000 0.870 29 V CB 1.291 32.893 31.823 -0.370 0.000 0.984 29 V HN 0.814 nan 8.190 nan 0.000 0.451 30 D N 3.076 123.006 120.400 -0.783 0.000 2.378 30 D HA -0.055 4.586 4.640 0.002 0.000 0.222 30 D C 0.349 176.489 176.300 -0.266 0.000 0.980 30 D CA 1.231 54.941 54.000 -0.483 0.000 0.907 30 D CB 0.270 40.999 40.800 -0.118 0.000 0.899 30 D HN 0.995 nan 8.370 nan 0.000 0.527 31 E N -2.855 117.182 120.200 -0.273 0.000 2.427 31 E HA 0.474 4.826 4.350 0.002 0.000 0.279 31 E C -1.766 174.752 176.600 -0.136 0.000 1.120 31 E CA -1.200 55.111 56.400 -0.148 0.000 0.869 31 E CB 1.157 30.811 29.700 -0.076 0.000 1.393 31 E HN 0.029 nan 8.360 nan 0.000 0.443 32 C N 0.650 119.901 119.300 -0.083 0.000 3.284 32 C HA 0.320 4.781 4.460 0.002 0.000 0.338 32 C C -1.545 173.424 174.990 -0.035 0.000 1.237 32 C CA -0.594 58.384 59.018 -0.067 0.000 1.276 32 C CB 1.644 29.340 27.740 -0.074 0.000 1.601 32 C HN 0.855 nan 8.230 nan 0.000 0.494 33 D N 3.360 123.745 120.400 -0.024 0.000 2.368 33 D HA 0.137 4.778 4.640 0.002 0.000 0.268 33 D C -1.335 174.964 176.300 -0.001 0.000 1.298 33 D CA -0.733 53.262 54.000 -0.008 0.000 0.938 33 D CB 1.204 42.003 40.800 -0.002 0.000 1.101 33 D HN 0.341 nan 8.370 nan 0.000 0.509 34 P HA -0.065 nan 4.420 nan 0.000 0.228 34 P C 0.986 178.295 177.300 0.015 0.000 1.151 34 P CA 0.953 64.059 63.100 0.010 0.000 0.770 34 P CB 0.203 31.911 31.700 0.013 0.000 0.786 35 T N -4.963 109.600 114.554 0.014 0.000 3.001 35 T HA 0.231 4.582 4.350 0.002 0.000 0.251 35 T C 0.711 175.419 174.700 0.014 0.000 1.040 35 T CA -0.133 61.976 62.100 0.015 0.000 0.985 35 T CB -0.334 68.541 68.868 0.013 0.000 1.011 35 T HN -0.064 nan 8.240 nan 0.000 0.509 36 I N 1.978 122.558 120.570 0.017 0.000 2.474 36 I HA 0.389 4.561 4.170 0.002 0.000 0.287 36 I C 0.057 176.190 176.117 0.027 0.000 1.048 36 I CA -0.423 60.890 61.300 0.022 0.000 1.383 36 I CB 1.169 39.191 38.000 0.035 0.000 1.412 36 I HN 0.270 nan 8.210 nan 0.000 0.531 37 E N 5.906 126.107 120.200 0.002 0.000 2.260 37 E HA 0.376 4.728 4.350 0.002 0.000 0.266 37 E C -1.705 174.832 176.600 -0.104 0.000 0.887 37 E CA -0.485 55.895 56.400 -0.034 0.000 0.777 37 E CB 1.588 31.258 29.700 -0.049 0.000 1.205 37 E HN 0.532 nan 8.360 nan 0.000 0.414 38 D N 1.278 121.562 120.400 -0.193 0.000 2.692 38 D HA 0.265 4.906 4.640 0.002 0.000 0.303 38 D C -1.395 174.458 176.300 -0.745 0.000 1.278 38 D CA -0.290 53.451 54.000 -0.432 0.000 0.852 38 D CB 2.075 42.612 40.800 -0.437 0.000 1.375 38 D HN 0.415 nan 8.370 nan 0.000 0.453 39 S N 0.009 115.227 115.700 -0.803 0.000 2.537 39 S HA 0.798 5.269 4.470 0.002 0.000 0.301 39 S C -1.062 173.049 174.600 -0.815 0.000 1.092 39 S CA -0.524 57.243 58.200 -0.722 0.000 1.048 39 S CB 1.199 64.144 63.200 -0.425 0.000 1.053 39 S HN 0.386 nan 8.310 nan 0.000 0.501 40 Y N 0.036 120.317 120.300 -0.031 0.000 2.536 40 Y HA 0.683 5.235 4.550 0.002 0.000 0.347 40 Y C 0.340 176.242 175.900 0.003 0.000 1.000 40 Y CA -1.207 56.883 58.100 -0.016 0.000 1.051 40 Y CB 1.970 40.408 38.460 -0.036 0.000 1.259 40 Y HN 0.593 nan 8.280 nan 0.000 0.468 41 R N 1.195 121.791 120.500 0.159 0.000 2.740 41 R HA 0.689 5.030 4.340 0.002 0.000 0.282 41 R C -1.424 174.918 176.300 0.071 0.000 0.969 41 R CA -1.204 54.953 56.100 0.094 0.000 0.918 41 R CB 1.954 32.292 30.300 0.064 0.000 1.175 41 R HN 0.454 nan 8.270 nan 0.000 0.464 42 K N 1.386 121.816 120.400 0.049 0.000 2.581 42 K HA 0.140 4.461 4.320 0.002 0.000 0.249 42 K C -1.668 174.948 176.600 0.027 0.000 0.966 42 K CA -0.531 55.770 56.287 0.024 0.000 0.811 42 K CB 1.812 34.307 32.500 -0.007 0.000 1.223 42 K HN 0.512 nan 8.250 nan 0.000 0.438 43 Q N 3.382 123.194 119.800 0.020 0.000 2.286 43 Q HA 0.564 4.905 4.340 0.002 0.000 0.257 43 Q C -0.713 175.298 176.000 0.019 0.000 0.941 43 Q CA -0.645 55.168 55.803 0.017 0.000 0.912 43 Q CB 0.928 29.672 28.738 0.010 0.000 1.192 43 Q HN 0.532 nan 8.270 nan 0.000 0.410 44 V N 0.546 120.466 119.914 0.010 0.000 3.114 44 V HA 0.668 4.789 4.120 0.002 0.000 0.308 44 V C -0.938 175.125 176.094 -0.051 0.000 1.168 44 V CA -1.033 61.265 62.300 -0.004 0.000 1.015 44 V CB 1.968 33.791 31.823 0.000 0.000 1.050 44 V HN 0.479 nan 8.190 nan 0.000 0.433 45 V N 3.513 123.389 119.914 -0.063 0.000 2.370 45 V HA 0.561 4.682 4.120 0.002 0.000 0.283 45 V C -0.219 175.766 176.094 -0.183 0.000 1.023 45 V CA -0.193 62.058 62.300 -0.080 0.000 0.857 45 V CB 1.095 32.900 31.823 -0.029 0.000 0.985 45 V HN 0.743 nan 8.190 nan 0.000 0.443 46 I N 3.929 124.363 120.570 -0.228 0.000 2.418 46 I HA 0.429 4.600 4.170 0.002 0.000 0.287 46 I C -0.011 176.020 176.117 -0.143 0.000 1.008 46 I CA -0.570 60.528 61.300 -0.336 0.000 1.104 46 I CB 1.711 39.410 38.000 -0.501 0.000 1.264 46 I HN 0.597 nan 8.210 nan 0.000 0.438 47 D N 5.300 125.650 120.400 -0.083 0.000 2.737 47 D HA -0.220 4.421 4.640 0.002 0.000 0.233 47 D C 1.169 177.457 176.300 -0.020 0.000 1.155 47 D CA 1.569 55.551 54.000 -0.029 0.000 0.667 47 D CB -0.946 39.839 40.800 -0.025 0.000 1.060 47 D HN 1.173 nan 8.370 nan 0.000 0.427 48 G N 0.083 108.869 108.800 -0.024 0.000 2.179 48 G HA2 -0.365 3.596 3.960 0.002 0.000 0.260 48 G HA3 -0.365 3.596 3.960 0.002 0.000 0.260 48 G C 0.072 174.966 174.900 -0.009 0.000 0.977 48 G CA 0.523 45.617 45.100 -0.011 0.000 0.641 48 G HN 0.595 nan 8.290 nan 0.000 0.533 49 E N 1.267 121.459 120.200 -0.013 0.000 2.146 49 E HA 0.490 4.841 4.350 0.002 0.000 0.282 49 E C -0.025 176.572 176.600 -0.004 0.000 0.989 49 E CA -0.320 56.082 56.400 0.004 0.000 0.799 49 E CB 0.469 30.190 29.700 0.036 0.000 1.088 49 E HN 0.111 nan 8.360 nan 0.000 0.397 50 T N 4.163 118.715 114.554 -0.003 0.000 2.870 50 T HA 0.271 4.622 4.350 0.002 0.000 0.300 50 T C -0.139 174.561 174.700 -0.000 0.000 0.989 50 T CA -0.286 61.810 62.100 -0.007 0.000 1.139 50 T CB -0.230 68.634 68.868 -0.007 0.000 0.920 50 T HN 0.652 nan 8.240 nan 0.000 0.537 51 C N 2.678 121.981 119.300 0.005 0.000 3.314 51 C HA 0.786 5.248 4.460 0.002 0.000 0.344 51 C C -1.522 173.477 174.990 0.015 0.000 1.461 51 C CA -1.360 57.662 59.018 0.008 0.000 1.249 51 C CB 0.207 27.999 27.740 0.086 0.000 1.632 51 C HN 0.769 nan 8.230 nan 0.000 0.452 52 L N 1.305 122.531 121.223 0.006 0.000 2.346 52 L HA 0.673 5.014 4.340 0.002 0.000 0.276 52 L C -0.697 176.221 176.870 0.081 0.000 1.006 52 L CA -0.656 54.200 54.840 0.027 0.000 0.817 52 L CB 1.577 43.636 42.059 0.000 0.000 1.272 52 L HN 0.600 nan 8.230 nan 0.000 0.421 53 L N 2.237 123.521 121.223 0.102 0.000 2.272 53 L HA 0.392 4.733 4.340 0.002 0.000 0.289 53 L C -0.702 176.237 176.870 0.115 0.000 1.032 53 L CA -0.414 54.513 54.840 0.145 0.000 0.810 53 L CB 1.504 43.650 42.059 0.145 0.000 1.205 53 L HN 0.510 nan 8.230 nan 0.000 0.422 54 D N 4.916 125.394 120.400 0.129 0.000 2.454 54 D HA 0.399 5.040 4.640 0.002 0.000 0.225 54 D C -0.636 175.773 176.300 0.182 0.000 1.081 54 D CA -0.184 53.899 54.000 0.139 0.000 0.864 54 D CB 0.772 41.648 40.800 0.128 0.000 1.040 54 D HN 0.298 nan 8.370 nan 0.000 0.517 55 I N 4.281 124.933 120.570 0.137 0.000 2.330 55 I HA 0.194 4.366 4.170 0.002 0.000 0.286 55 I C -0.291 175.812 176.117 -0.024 0.000 1.025 55 I CA -1.109 60.265 61.300 0.122 0.000 1.197 55 I CB 1.503 39.615 38.000 0.187 0.000 1.358 55 I HN 0.253 nan 8.210 nan 0.000 0.467 56 L N 6.857 127.960 121.223 -0.201 0.000 2.315 56 L HA 0.294 4.635 4.340 0.002 0.000 0.283 56 L C -0.173 176.610 176.870 -0.145 0.000 1.089 56 L CA 0.187 54.766 54.840 -0.435 0.000 0.833 56 L CB 0.603 42.130 42.059 -0.886 0.000 1.170 56 L HN 0.449 nan 8.230 nan 0.000 0.442 57 D N 3.422 123.791 120.400 -0.051 0.000 2.380 57 D HA 0.208 4.850 4.640 0.002 0.000 0.230 57 D C -0.133 176.163 176.300 -0.008 0.000 1.154 57 D CA -0.200 53.831 54.000 0.051 0.000 0.859 57 D CB 0.720 41.640 40.800 0.201 0.000 1.045 57 D HN 0.669 nan 8.370 nan 0.000 0.495 58 T N 0.873 115.421 114.554 -0.011 0.000 2.899 58 T HA 0.666 5.018 4.350 0.002 0.000 0.295 58 T C 0.309 175.016 174.700 0.012 0.000 1.033 58 T CA -0.759 61.337 62.100 -0.006 0.000 1.084 58 T CB 1.547 70.432 68.868 0.028 0.000 0.979 58 T HN 0.371 nan 8.240 nan 0.000 0.532 59 A N 0.873 123.702 122.820 0.015 0.000 2.347 59 A HA 0.829 5.150 4.320 0.002 0.000 0.301 59 A C 1.156 178.771 177.584 0.051 0.000 1.163 59 A CA -0.617 51.437 52.037 0.028 0.000 0.860 59 A CB 0.812 19.823 19.000 0.018 0.000 1.367 59 A HN 1.173 nan 8.150 nan 0.000 0.461 60 G N -0.438 108.396 108.800 0.057 0.000 3.284 60 G HA2 0.317 4.278 3.960 0.002 0.000 0.236 60 G HA3 0.317 4.278 3.960 0.002 0.000 0.236 60 G C 0.098 175.034 174.900 0.061 0.000 1.158 60 G CA -0.096 45.055 45.100 0.084 0.000 0.774 60 G HN 0.465 nan 8.290 nan 0.000 0.545 61 Q N 0.781 120.606 119.800 0.042 0.000 2.373 61 Q HA 0.138 4.479 4.340 0.002 0.000 0.255 61 Q C 0.078 176.097 176.000 0.031 0.000 0.980 61 Q CA -0.319 55.503 55.803 0.031 0.000 0.882 61 Q CB 1.141 29.890 28.738 0.019 0.000 1.249 61 Q HN 0.502 nan 8.270 nan 0.000 0.438 62 E N 2.226 122.444 120.200 0.030 0.000 2.694 62 E HA -0.165 4.186 4.350 0.002 0.000 0.250 62 E C 0.738 177.364 176.600 0.044 0.000 0.963 62 E CA 0.054 56.474 56.400 0.034 0.000 0.949 62 E CB 0.469 30.188 29.700 0.031 0.000 0.911 62 E HN 0.375 nan 8.360 nan 0.000 0.500 63 E N 3.558 123.792 120.200 0.057 0.000 1.907 63 E HA -0.292 4.059 4.350 0.002 0.000 0.234 63 E C -0.149 176.503 176.600 0.086 0.000 0.881 63 E CA 1.308 57.756 56.400 0.079 0.000 0.985 63 E CB -0.339 29.432 29.700 0.118 0.000 0.795 63 E HN 0.624 nan 8.360 nan 0.000 0.595 64 Y N 0.871 121.181 120.300 0.017 0.000 2.881 64 Y HA -0.056 4.495 4.550 0.002 0.000 0.335 64 Y C 0.034 175.948 175.900 0.022 0.000 1.263 64 Y CA 0.846 58.958 58.100 0.020 0.000 1.572 64 Y CB 0.238 38.708 38.460 0.016 0.000 1.237 64 Y HN 0.008 nan 8.280 nan 0.000 0.568 65 S N 4.730 119.953 115.700 -0.795 0.000 2.614 65 S HA 0.659 5.130 4.470 0.002 0.000 0.288 65 S C 0.408 174.471 174.600 -0.896 0.000 1.137 65 S CA -0.292 57.540 58.200 -0.613 0.000 0.992 65 S CB 1.150 64.186 63.200 -0.273 0.000 1.026 65 S HN 0.938 nan 8.310 nan 0.000 0.486 66 A N 5.585 128.068 122.820 -0.563 0.000 1.898 66 A HA -0.015 4.306 4.320 0.002 0.000 0.216 66 A C 2.041 179.563 177.584 -0.103 0.000 1.181 66 A CA 1.602 53.498 52.037 -0.234 0.000 0.620 66 A CB -0.730 18.288 19.000 0.029 0.000 0.819 66 A HN 0.942 nan 8.150 nan 0.000 0.442 67 M N -0.721 118.833 119.600 -0.076 0.000 2.067 67 M HA -0.197 4.284 4.480 0.002 0.000 0.260 67 M C 2.371 178.714 176.300 0.072 0.000 1.069 67 M CA 2.227 57.544 55.300 0.028 0.000 1.117 67 M CB -0.243 32.364 32.600 0.011 0.000 1.334 67 M HN 0.481 nan 8.290 nan 0.000 0.407 68 R N 0.025 120.499 120.500 -0.044 0.000 2.091 68 R HA -0.240 4.101 4.340 0.002 0.000 0.238 68 R C 1.888 178.220 176.300 0.054 0.000 1.136 68 R CA 2.347 58.441 56.100 -0.010 0.000 0.959 68 R CB -0.603 29.651 30.300 -0.077 0.000 0.856 68 R HN 0.473 nan 8.270 nan 0.000 0.437 69 D N 0.122 120.508 120.400 -0.022 0.000 2.104 69 D HA -0.227 4.414 4.640 0.002 0.000 0.194 69 D C 1.852 178.216 176.300 0.106 0.000 0.994 69 D CA 1.202 55.246 54.000 0.074 0.000 0.830 69 D CB -0.183 40.694 40.800 0.128 0.000 0.959 69 D HN 0.290 nan 8.370 nan 0.000 0.452 70 Q N -0.931 118.921 119.800 0.085 0.000 2.135 70 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 70 Q C 2.008 178.017 176.000 0.014 0.000 0.981 70 Q CA 1.207 57.035 55.803 0.041 0.000 0.856 70 Q CB -0.271 28.468 28.738 0.002 0.000 0.902 70 Q HN 0.460 nan 8.270 nan 0.000 0.425 71 Y N -0.533 119.771 120.300 0.008 0.000 2.286 71 Y HA -0.097 4.454 4.550 0.003 0.000 0.293 71 Y C 2.394 178.330 175.900 0.061 0.000 1.124 71 Y CA 0.974 59.075 58.100 0.001 0.000 1.178 71 Y CB 0.015 38.459 38.460 -0.027 0.000 1.010 71 Y HN 0.116 nan 8.280 nan 0.000 0.536 72 M N -0.358 119.408 119.600 0.277 0.000 2.279 72 M HA -0.166 4.315 4.480 0.002 0.000 0.264 72 M C 1.767 178.240 176.300 0.289 0.000 1.062 72 M CA 1.662 57.169 55.300 0.346 0.000 1.099 72 M CB -0.805 31.945 32.600 0.250 0.000 1.394 72 M HN 0.265 nan 8.290 nan 0.000 0.426 73 R N -0.532 120.067 120.500 0.166 0.000 2.112 73 R HA 0.008 4.349 4.340 0.002 0.000 0.216 73 R C 2.034 178.379 176.300 0.075 0.000 1.080 73 R CA 1.644 57.811 56.100 0.111 0.000 0.996 73 R CB -0.303 30.042 30.300 0.074 0.000 0.902 73 R HN 0.464 nan 8.270 nan 0.000 0.449 74 T N -2.149 112.418 114.554 0.021 0.000 3.069 74 T HA 0.171 4.523 4.350 0.002 0.000 0.252 74 T C 0.980 175.651 174.700 -0.049 0.000 1.053 74 T CA -0.136 61.944 62.100 -0.033 0.000 0.964 74 T CB 0.506 69.310 68.868 -0.105 0.000 1.005 74 T HN 0.153 nan 8.240 nan 0.000 0.532 75 G N 0.975 109.762 108.800 -0.022 0.000 2.365 75 G HA2 0.306 4.267 3.960 0.002 0.000 0.249 75 G HA3 0.306 4.267 3.960 0.002 0.000 0.249 75 G C 0.321 175.170 174.900 -0.085 0.000 1.288 75 G CA -0.468 44.566 45.100 -0.109 0.000 0.887 75 G HN 0.471 nan 8.290 nan 0.000 0.524 76 E N 1.168 121.314 120.200 -0.091 0.000 2.190 76 E HA 0.166 4.517 4.350 0.002 0.000 0.191 76 E C 1.306 177.879 176.600 -0.045 0.000 0.978 76 E CA 0.599 56.979 56.400 -0.034 0.000 0.839 76 E CB 0.500 30.221 29.700 0.035 0.000 0.787 76 E HN 0.550 nan 8.360 nan 0.000 0.473 77 G N 0.147 108.862 108.800 -0.141 0.000 2.706 77 G HA2 0.527 4.488 3.960 0.002 0.000 0.297 77 G HA3 0.527 4.488 3.960 0.002 0.000 0.297 77 G C -1.561 173.158 174.900 -0.300 0.000 1.403 77 G CA -0.700 44.354 45.100 -0.077 0.000 0.954 77 G HN -0.061 nan 8.290 nan 0.000 0.500 78 F N 0.601 120.553 119.950 0.003 0.000 2.507 78 F HA 0.496 5.024 4.527 0.001 0.000 0.325 78 F C 0.263 176.041 175.800 -0.036 0.000 1.116 78 F CA -0.819 57.180 58.000 -0.002 0.000 0.930 78 F CB 2.305 41.309 39.000 0.006 0.000 1.146 78 F HN 0.082 nan 8.300 nan 0.000 0.447 79 L N 3.595 124.848 121.223 0.050 0.000 2.260 79 L HA 0.347 4.688 4.340 0.002 0.000 0.289 79 L C -0.815 176.069 176.870 0.022 0.000 1.057 79 L CA -0.343 54.471 54.840 -0.045 0.000 0.811 79 L CB 0.808 42.721 42.059 -0.244 0.000 1.184 79 L HN 0.658 nan 8.230 nan 0.000 0.429 80 C N 4.476 123.812 119.300 0.060 0.000 2.251 80 C HA 0.527 4.988 4.460 0.002 0.000 0.323 80 C C 0.328 175.379 174.990 0.102 0.000 1.241 80 C CA -0.658 58.409 59.018 0.081 0.000 1.601 80 C CB 0.779 28.606 27.740 0.145 0.000 2.251 80 C HN 0.474 nan 8.230 nan 0.000 0.488 81 V N 5.341 125.269 119.914 0.023 0.000 2.495 81 V HA 0.668 4.790 4.120 0.002 0.000 0.298 81 V C -0.266 175.894 176.094 0.111 0.000 1.031 81 V CA -0.453 61.850 62.300 0.005 0.000 0.871 81 V CB 1.176 32.953 31.823 -0.077 0.000 0.988 81 V HN 0.748 nan 8.190 nan 0.000 0.432 82 F N 2.034 122.042 119.950 0.097 0.000 2.611 82 F HA 0.995 5.523 4.527 0.002 0.000 0.324 82 F C 0.001 175.859 175.800 0.097 0.000 1.061 82 F CA -1.487 56.588 58.000 0.125 0.000 0.954 82 F CB 1.555 40.707 39.000 0.254 0.000 1.301 82 F HN 0.577 nan 8.300 nan 0.000 0.482 83 A N 2.160 125.080 122.820 0.168 0.000 2.305 83 A HA 0.551 4.872 4.320 0.002 0.000 0.322 83 A C 0.909 178.614 177.584 0.203 0.000 1.187 83 A CA -0.606 51.458 52.037 0.045 0.000 0.825 83 A CB 0.192 19.230 19.000 0.064 0.000 1.164 83 A HN 1.122 nan 8.150 nan 0.000 0.498 84 I N 0.635 121.248 120.570 0.072 0.000 2.756 84 I HA -0.098 4.073 4.170 0.002 0.000 0.262 84 I C 1.183 177.366 176.117 0.110 0.000 1.225 84 I CA 1.570 62.969 61.300 0.164 0.000 1.472 84 I CB -0.235 37.811 38.000 0.077 0.000 1.094 84 I HN 0.624 nan 8.210 nan 0.000 0.454 85 N N 1.220 119.969 118.700 0.082 0.000 2.276 85 N HA 0.006 4.747 4.740 0.002 0.000 0.212 85 N C -0.446 175.113 175.510 0.082 0.000 1.127 85 N CA -0.049 53.038 53.050 0.063 0.000 0.834 85 N CB -0.334 38.177 38.487 0.039 0.000 1.014 85 N HN 0.452 nan 8.380 nan 0.000 0.491 86 N N 0.241 119.016 118.700 0.126 0.000 2.581 86 N HA 0.129 4.870 4.740 0.002 0.000 0.279 86 N C -0.284 175.328 175.510 0.169 0.000 1.124 86 N CA -0.064 53.065 53.050 0.131 0.000 0.833 86 N CB 1.408 39.974 38.487 0.131 0.000 1.338 86 N HN -0.101 nan 8.380 nan 0.000 0.533 87 T N 1.627 116.258 114.554 0.130 0.000 2.788 87 T HA -0.152 4.199 4.350 0.002 0.000 0.268 87 T C 1.733 176.535 174.700 0.169 0.000 1.044 87 T CA 1.205 63.395 62.100 0.151 0.000 1.139 87 T CB 0.166 69.096 68.868 0.104 0.000 0.867 87 T HN 0.408 nan 8.240 nan 0.000 0.454 88 K N 2.175 122.653 120.400 0.130 0.000 2.063 88 K HA -0.113 4.208 4.320 0.002 0.000 0.208 88 K C 2.472 179.159 176.600 0.145 0.000 1.048 88 K CA 1.960 58.315 56.287 0.114 0.000 0.928 88 K CB -0.713 31.840 32.500 0.090 0.000 0.713 88 K HN 0.412 nan 8.250 nan 0.000 0.442 89 S N -0.464 115.350 115.700 0.190 0.000 2.382 89 S HA -0.163 4.308 4.470 0.002 0.000 0.228 89 S C 2.031 176.805 174.600 0.291 0.000 1.027 89 S CA 1.026 59.368 58.200 0.238 0.000 0.991 89 S CB -0.799 62.557 63.200 0.260 0.000 0.823 89 S HN 0.371 nan 8.310 nan 0.000 0.469 90 F N 2.733 122.726 119.950 0.071 0.000 2.146 90 F HA 0.093 4.621 4.527 0.002 0.000 0.298 90 F C 2.245 177.996 175.800 -0.082 0.000 1.096 90 F CA 1.574 59.460 58.000 -0.190 0.000 1.275 90 F CB -0.669 38.068 39.000 -0.439 0.000 1.008 90 F HN 0.234 nan 8.300 nan 0.000 0.480 91 E N -0.087 120.064 120.200 -0.082 0.000 2.118 91 E HA -0.240 4.111 4.350 0.002 0.000 0.195 91 E C 1.769 178.347 176.600 -0.038 0.000 0.992 91 E CA 1.415 57.753 56.400 -0.104 0.000 0.804 91 E CB -0.281 29.424 29.700 0.009 0.000 0.741 91 E HN 0.416 nan 8.360 nan 0.000 0.458 92 D N 0.641 121.044 120.400 0.006 0.000 2.178 92 D HA -0.150 4.492 4.640 0.002 0.000 0.201 92 D C 1.840 178.147 176.300 0.013 0.000 0.980 92 D CA 0.564 54.561 54.000 -0.005 0.000 0.842 92 D CB -0.132 40.784 40.800 0.194 0.000 0.948 92 D HN 0.127 nan 8.370 nan 0.000 0.472 93 I N 1.995 122.625 120.570 0.099 0.000 2.143 93 I HA -0.309 3.863 4.170 0.002 0.000 0.245 93 I C 2.377 178.572 176.117 0.130 0.000 1.068 93 I CA 1.520 62.937 61.300 0.196 0.000 1.326 93 I CB -1.382 36.705 38.000 0.144 0.000 1.028 93 I HN 0.356 nan 8.210 nan 0.000 0.412 94 H N 1.957 121.055 119.070 0.047 0.000 2.456 94 H HA -0.199 4.358 4.556 0.002 0.000 0.296 94 H C 1.936 177.238 175.328 -0.043 0.000 1.079 94 H CA 1.471 57.537 56.048 0.031 0.000 1.322 94 H CB -0.522 29.256 29.762 0.026 0.000 1.388 94 H HN 0.631 nan 8.280 nan 0.000 0.538 95 Q N 0.531 119.983 119.800 -0.581 0.000 2.079 95 Q HA -0.175 4.166 4.340 0.002 0.000 0.200 95 Q C 1.594 177.377 176.000 -0.362 0.000 0.974 95 Q CA 1.500 57.014 55.803 -0.482 0.000 0.840 95 Q CB -0.624 27.745 28.738 -0.614 0.000 0.898 95 Q HN 0.428 nan 8.270 nan 0.000 0.430 96 Y N 1.009 121.228 120.300 -0.134 0.000 2.163 96 Y HA -0.093 4.458 4.550 0.002 0.000 0.288 96 Y C 2.709 178.525 175.900 -0.140 0.000 1.136 96 Y CA 1.519 59.563 58.100 -0.094 0.000 1.147 96 Y CB -0.267 38.171 38.460 -0.038 0.000 0.987 96 Y HN 0.115 nan 8.280 nan 0.000 0.509 97 R N 0.502 120.996 120.500 -0.011 0.000 2.073 97 R HA -0.182 4.160 4.340 0.002 0.000 0.234 97 R C 1.869 178.056 176.300 -0.187 0.000 1.134 97 R CA 1.733 57.731 56.100 -0.169 0.000 0.952 97 R CB -0.069 30.023 30.300 -0.347 0.000 0.850 97 R HN 0.144 nan 8.270 nan 0.000 0.433 98 E N 0.691 120.811 120.200 -0.134 0.000 2.118 98 E HA -0.243 4.108 4.350 0.002 0.000 0.195 98 E C 1.770 178.301 176.600 -0.114 0.000 0.992 98 E CA 1.292 57.629 56.400 -0.105 0.000 0.804 98 E CB -0.214 29.455 29.700 -0.052 0.000 0.741 98 E HN 0.487 nan 8.360 nan 0.000 0.458 99 Q N -0.203 119.522 119.800 -0.126 0.000 2.123 99 Q HA -0.074 4.268 4.340 0.002 0.000 0.199 99 Q C 2.152 178.068 176.000 -0.140 0.000 0.966 99 Q CA 0.841 56.578 55.803 -0.109 0.000 0.845 99 Q CB -0.032 28.648 28.738 -0.097 0.000 0.907 99 Q HN 0.297 nan 8.270 nan 0.000 0.439 100 I N 0.670 121.100 120.570 -0.233 0.000 2.252 100 I HA -0.285 3.887 4.170 0.002 0.000 0.245 100 I C 2.270 178.212 176.117 -0.291 0.000 1.102 100 I CA 1.176 62.222 61.300 -0.423 0.000 1.385 100 I CB -0.147 37.388 38.000 -0.774 0.000 1.064 100 I HN 0.114 nan 8.210 nan 0.000 0.414 101 K N 0.403 120.674 120.400 -0.215 0.000 2.103 101 K HA -0.194 4.128 4.320 0.002 0.000 0.207 101 K C 2.273 178.822 176.600 -0.086 0.000 1.048 101 K CA 1.342 57.549 56.287 -0.134 0.000 0.930 101 K CB -0.187 32.247 32.500 -0.111 0.000 0.716 101 K HN 0.321 nan 8.250 nan 0.000 0.444 102 R N 0.473 120.925 120.500 -0.080 0.000 2.066 102 R HA -0.104 4.237 4.340 0.002 0.000 0.232 102 R C 2.511 178.793 176.300 -0.030 0.000 1.131 102 R CA 1.662 57.735 56.100 -0.046 0.000 0.955 102 R CB -0.537 29.739 30.300 -0.040 0.000 0.851 102 R HN 0.191 nan 8.270 nan 0.000 0.432 103 V N -0.602 119.290 119.914 -0.037 0.000 2.667 103 V HA -0.066 4.055 4.120 0.002 0.000 0.252 103 V C 1.445 177.548 176.094 0.016 0.000 1.065 103 V CA 1.455 63.758 62.300 0.003 0.000 1.083 103 V CB -0.248 31.593 31.823 0.029 0.000 0.692 103 V HN 0.085 nan 8.190 nan 0.000 0.468 104 K N -0.016 120.376 120.400 -0.013 0.000 2.374 104 K HA 0.114 4.436 4.320 0.002 0.000 0.196 104 K C 0.714 177.323 176.600 0.015 0.000 1.023 104 K CA 0.659 56.955 56.287 0.016 0.000 1.103 104 K CB -0.456 32.049 32.500 0.009 0.000 0.848 104 K HN 0.612 nan 8.250 nan 0.000 0.528 105 D N 1.349 121.749 120.400 0.001 0.000 2.704 105 D HA -0.175 4.466 4.640 0.002 0.000 0.232 105 D C -1.137 175.171 176.300 0.015 0.000 1.183 105 D CA 0.713 54.717 54.000 0.006 0.000 0.647 105 D CB -0.848 39.961 40.800 0.015 0.000 1.013 105 D HN 0.122 nan 8.370 nan 0.000 0.415 106 S N -0.501 115.203 115.700 0.005 0.000 2.543 106 S HA 0.364 4.836 4.470 0.002 0.000 0.274 106 S C -0.138 174.465 174.600 0.004 0.000 1.149 106 S CA -0.621 57.593 58.200 0.023 0.000 0.866 106 S CB 1.469 64.706 63.200 0.062 0.000 1.111 106 S HN -0.022 nan 8.310 nan 0.000 0.457 107 D N 1.551 121.961 120.400 0.016 0.000 2.349 107 D HA 0.167 4.809 4.640 0.002 0.000 0.215 107 D C -0.218 176.099 176.300 0.029 0.000 1.016 107 D CA 0.612 54.616 54.000 0.006 0.000 0.870 107 D CB 0.207 41.016 40.800 0.015 0.000 0.917 107 D HN 0.525 nan 8.370 nan 0.000 0.524 108 D N 0.532 120.974 120.400 0.070 0.000 2.434 108 D HA 0.169 4.810 4.640 0.002 0.000 0.275 108 D C -1.202 175.206 176.300 0.181 0.000 1.172 108 D CA -0.460 53.616 54.000 0.127 0.000 0.916 108 D CB 0.475 41.357 40.800 0.136 0.000 1.041 108 D HN -0.310 nan 8.370 nan 0.000 0.501 109 V N 4.097 124.063 119.914 0.088 0.000 2.459 109 V HA 0.468 4.589 4.120 0.002 0.000 0.295 109 V C -2.026 174.112 176.094 0.073 0.000 1.029 109 V CA -1.995 60.330 62.300 0.042 0.000 0.874 109 V CB 1.827 33.646 31.823 -0.007 0.000 0.985 109 V HN 0.393 nan 8.190 nan 0.000 0.438 110 P HA 0.220 nan 4.420 nan 0.000 0.261 110 P C -0.520 176.862 177.300 0.138 0.000 1.203 110 P CA 0.687 63.836 63.100 0.082 0.000 0.767 110 P CB 0.177 31.894 31.700 0.028 0.000 0.785 111 M N 1.980 121.651 119.600 0.120 0.000 2.618 111 M HA 0.535 5.016 4.480 0.002 0.000 0.281 111 M C -1.116 175.247 176.300 0.106 0.000 1.267 111 M CA -1.061 54.318 55.300 0.131 0.000 0.845 111 M CB 2.773 35.434 32.600 0.103 0.000 1.732 111 M HN -0.123 nan 8.290 nan 0.000 0.461 112 V N 1.894 121.866 119.914 0.098 0.000 2.888 112 V HA 0.474 4.596 4.120 0.002 0.000 0.309 112 V C -1.369 174.807 176.094 0.136 0.000 1.114 112 V CA -0.824 61.532 62.300 0.093 0.000 0.940 112 V CB 2.516 34.345 31.823 0.011 0.000 1.021 112 V HN 0.681 nan 8.190 nan 0.000 0.426 113 L N 5.251 126.613 121.223 0.232 0.000 2.292 113 L HA 0.723 5.065 4.340 0.002 0.000 0.284 113 L C -0.557 176.498 176.870 0.308 0.000 1.065 113 L CA 0.237 55.290 54.840 0.356 0.000 0.806 113 L CB 1.480 43.845 42.059 0.510 0.000 1.175 113 L HN 0.462 nan 8.230 nan 0.000 0.431 114 V N 4.491 124.512 119.914 0.177 0.000 2.487 114 V HA 0.642 4.763 4.120 0.002 0.000 0.298 114 V C 0.451 176.354 176.094 -0.320 0.000 1.028 114 V CA -0.470 61.785 62.300 -0.074 0.000 0.860 114 V CB 1.514 33.241 31.823 -0.159 0.000 0.991 114 V HN 0.902 nan 8.190 nan 0.000 0.427 115 G N 2.877 111.425 108.800 -0.420 0.000 2.504 115 G HA2 0.421 4.382 3.960 0.002 0.000 0.326 115 G HA3 0.421 4.382 3.960 0.002 0.000 0.326 115 G C -0.453 174.166 174.900 -0.468 0.000 1.073 115 G CA -0.345 44.228 45.100 -0.878 0.000 1.030 115 G HN 0.609 nan 8.290 nan 0.000 0.448 116 N N 1.249 119.694 118.700 -0.426 0.000 2.476 116 N HA 0.344 5.086 4.740 0.002 0.000 0.275 116 N C 0.529 175.948 175.510 -0.152 0.000 1.190 116 N CA -0.504 52.411 53.050 -0.226 0.000 0.977 116 N CB 0.559 38.950 38.487 -0.160 0.000 1.200 116 N HN 0.514 nan 8.380 nan 0.000 0.515 117 K N -0.883 119.449 120.400 -0.113 0.000 3.263 117 K HA -0.153 4.168 4.320 0.002 0.000 0.277 117 K C 0.401 176.950 176.600 -0.085 0.000 1.207 117 K CA 0.744 56.977 56.287 -0.089 0.000 0.818 117 K CB -2.457 30.013 32.500 -0.050 0.000 1.313 117 K HN 0.631 nan 8.250 nan 0.000 0.512 118 S N 0.387 116.027 115.700 -0.100 0.000 2.500 118 S HA -0.169 4.303 4.470 0.002 0.000 0.239 118 S C 1.474 176.029 174.600 -0.075 0.000 0.989 118 S CA 1.309 59.460 58.200 -0.082 0.000 0.951 118 S CB -0.167 62.975 63.200 -0.096 0.000 0.759 118 S HN 0.502 nan 8.310 nan 0.000 0.523 119 D N 1.128 121.472 120.400 -0.093 0.000 2.312 119 D HA -0.023 4.618 4.640 0.002 0.000 0.211 119 D C 0.754 177.014 176.300 -0.067 0.000 0.964 119 D CA 0.159 54.105 54.000 -0.090 0.000 0.877 119 D CB -0.330 40.393 40.800 -0.128 0.000 0.924 119 D HN 0.417 nan 8.370 nan 0.000 0.515 120 L N 0.813 122.002 121.223 -0.056 0.000 2.417 120 L HA 0.250 4.591 4.340 0.002 0.000 0.268 120 L C 1.065 177.919 176.870 -0.025 0.000 1.158 120 L CA -0.498 54.319 54.840 -0.037 0.000 0.819 120 L CB 1.109 43.153 42.059 -0.024 0.000 1.112 120 L HN -0.039 nan 8.230 nan 0.000 0.458 121 A N 2.659 125.468 122.820 -0.019 0.000 2.929 121 A HA 0.479 4.800 4.320 0.002 0.000 0.279 121 A C 0.939 178.520 177.584 -0.005 0.000 1.418 121 A CA 0.378 52.408 52.037 -0.012 0.000 1.035 121 A CB -0.439 18.554 19.000 -0.012 0.000 1.047 121 A HN 0.804 nan 8.150 nan 0.000 0.609 122 A N -0.262 122.556 122.820 -0.003 0.000 2.571 122 A HA 0.322 4.643 4.320 0.002 0.000 0.274 122 A C 0.855 178.445 177.584 0.010 0.000 1.196 122 A CA -0.418 51.623 52.037 0.005 0.000 0.957 122 A CB -0.150 18.856 19.000 0.009 0.000 1.150 122 A HN 0.514 nan 8.150 nan 0.000 0.539 123 R N 0.923 121.426 120.500 0.006 0.000 2.538 123 R HA 0.149 4.490 4.340 0.002 0.000 0.282 123 R C 1.018 177.323 176.300 0.008 0.000 1.009 123 R CA 1.391 57.497 56.100 0.010 0.000 1.063 123 R CB 0.430 30.732 30.300 0.005 0.000 0.945 123 R HN 0.363 nan 8.270 nan 0.000 0.414 124 T N -0.388 114.174 114.554 0.013 0.000 2.954 124 T HA 0.151 4.503 4.350 0.002 0.000 0.252 124 T C 0.245 174.927 174.700 -0.030 0.000 0.983 124 T CA -0.258 61.844 62.100 0.004 0.000 0.941 124 T CB 0.549 69.430 68.868 0.023 0.000 1.141 124 T HN 0.212 nan 8.240 nan 0.000 0.500 125 V N 3.304 123.185 119.914 -0.054 0.000 2.370 125 V HA 0.456 4.577 4.120 0.002 0.000 0.283 125 V C -0.391 175.602 176.094 -0.167 0.000 1.023 125 V CA -0.969 61.206 62.300 -0.209 0.000 0.857 125 V CB 1.444 33.023 31.823 -0.406 0.000 0.985 125 V HN 0.338 nan 8.190 nan 0.000 0.443 126 E N 2.618 122.708 120.200 -0.184 0.000 2.343 126 E HA 0.294 4.646 4.350 0.002 0.000 0.269 126 E C 1.071 177.596 176.600 -0.125 0.000 1.047 126 E CA -0.191 56.144 56.400 -0.107 0.000 0.874 126 E CB 1.515 31.168 29.700 -0.078 0.000 1.033 126 E HN 0.597 nan 8.360 nan 0.000 0.409 127 S N 2.430 118.115 115.700 -0.025 0.000 2.370 127 S HA -0.236 4.235 4.470 0.002 0.000 0.226 127 S C 1.707 176.280 174.600 -0.045 0.000 1.033 127 S CA 1.753 59.980 58.200 0.045 0.000 1.011 127 S CB -0.182 63.098 63.200 0.133 0.000 0.852 127 S HN 0.554 nan 8.310 nan 0.000 0.457 128 R N 1.535 122.009 120.500 -0.042 0.000 2.120 128 R HA -0.077 4.264 4.340 0.002 0.000 0.234 128 R C 2.051 178.289 176.300 -0.103 0.000 1.123 128 R CA 1.428 57.497 56.100 -0.051 0.000 0.975 128 R CB -0.561 29.721 30.300 -0.030 0.000 0.866 128 R HN 0.424 nan 8.270 nan 0.000 0.446 129 Q N 0.843 120.558 119.800 -0.142 0.000 2.061 129 Q HA -0.137 4.205 4.340 0.002 0.000 0.204 129 Q C 2.371 178.273 176.000 -0.164 0.000 0.984 129 Q CA 2.075 57.793 55.803 -0.141 0.000 0.846 129 Q CB -0.204 28.403 28.738 -0.218 0.000 0.902 129 Q HN 0.578 nan 8.270 nan 0.000 0.421 130 A N 0.673 123.258 122.820 -0.391 0.000 1.929 130 A HA -0.209 4.112 4.320 0.002 0.000 0.216 130 A C 1.943 179.213 177.584 -0.524 0.000 1.176 130 A CA 1.183 52.901 52.037 -0.531 0.000 0.628 130 A CB -0.391 18.002 19.000 -1.011 0.000 0.816 130 A HN 0.333 nan 8.150 nan 0.000 0.444 131 Q N -0.672 118.889 119.800 -0.399 0.000 2.077 131 Q HA -0.265 4.076 4.340 0.002 0.000 0.206 131 Q C 1.781 177.723 176.000 -0.097 0.000 0.989 131 Q CA 1.970 57.697 55.803 -0.126 0.000 0.853 131 Q CB -0.244 28.492 28.738 -0.003 0.000 0.907 131 Q HN 0.771 nan 8.270 nan 0.000 0.418 132 D N -0.311 120.022 120.400 -0.112 0.000 2.149 132 D HA -0.131 4.510 4.640 0.002 0.000 0.201 132 D C 1.660 177.857 176.300 -0.172 0.000 0.972 132 D CA 0.370 54.309 54.000 -0.103 0.000 0.835 132 D CB 0.064 40.815 40.800 -0.081 0.000 0.966 132 D HN 0.068 nan 8.370 nan 0.000 0.476 133 L N 0.414 121.513 121.223 -0.206 0.000 2.012 133 L HA -0.046 4.295 4.340 0.002 0.000 0.210 133 L C 2.127 178.652 176.870 -0.576 0.000 1.073 133 L CA 2.064 56.649 54.840 -0.426 0.000 0.748 133 L CB -0.899 40.963 42.059 -0.328 0.000 0.891 133 L HN 0.083 nan 8.230 nan 0.000 0.431 134 A N -0.413 122.273 122.820 -0.223 0.000 1.858 134 A HA -0.273 4.048 4.320 0.002 0.000 0.216 134 A C 2.474 180.069 177.584 0.018 0.000 1.190 134 A CA 1.896 53.932 52.037 -0.001 0.000 0.617 134 A CB -0.704 18.384 19.000 0.147 0.000 0.827 134 A HN 0.481 nan 8.150 nan 0.000 0.443 135 R N 0.654 121.146 120.500 -0.012 0.000 2.103 135 R HA -0.173 4.168 4.340 0.002 0.000 0.242 135 R C 2.418 178.720 176.300 0.004 0.000 1.142 135 R CA 2.414 58.521 56.100 0.013 0.000 0.960 135 R CB -0.519 29.779 30.300 -0.003 0.000 0.858 135 R HN 0.631 nan 8.270 nan 0.000 0.439 136 S N -1.014 114.644 115.700 -0.070 0.000 2.419 136 S HA -0.161 4.310 4.470 0.002 0.000 0.235 136 S C 1.547 176.188 174.600 0.068 0.000 1.019 136 S CA 0.937 59.103 58.200 -0.056 0.000 0.982 136 S CB -0.404 62.708 63.200 -0.148 0.000 0.789 136 S HN 0.441 nan 8.310 nan 0.000 0.490 137 Y N 1.749 122.063 120.300 0.022 0.000 2.517 137 Y HA 0.377 4.928 4.550 0.002 0.000 0.281 137 Y C 2.131 178.055 175.900 0.040 0.000 1.125 137 Y CA -0.759 57.359 58.100 0.030 0.000 1.283 137 Y CB -0.814 37.671 38.460 0.041 0.000 1.042 137 Y HN 0.437 nan 8.280 nan 0.000 0.547 138 G N 1.329 110.240 108.800 0.185 0.000 2.160 138 G HA2 -0.267 3.694 3.960 0.002 0.000 0.244 138 G HA3 -0.267 3.694 3.960 0.002 0.000 0.244 138 G C 0.185 175.169 174.900 0.139 0.000 1.022 138 G CA 0.475 45.653 45.100 0.130 0.000 0.741 138 G HN 0.485 nan 8.290 nan 0.000 0.508 139 I N -3.188 117.487 120.570 0.176 0.000 2.892 139 I HA 0.852 5.023 4.170 0.002 0.000 0.306 139 I C -2.595 173.624 176.117 0.169 0.000 1.078 139 I CA -3.370 58.030 61.300 0.168 0.000 1.032 139 I CB 2.056 40.172 38.000 0.193 0.000 1.229 139 I HN -0.130 nan 8.210 nan 0.000 0.435 140 P HA 0.170 nan 4.420 nan 0.000 0.275 140 P C -1.679 175.756 177.300 0.224 0.000 1.228 140 P CA 0.213 63.402 63.100 0.149 0.000 0.786 140 P CB 0.236 31.991 31.700 0.092 0.000 0.927 141 Y N 2.971 123.317 120.300 0.077 0.000 2.360 141 Y HA 0.661 5.212 4.550 0.002 0.000 0.337 141 Y C -0.843 175.082 175.900 0.041 0.000 1.039 141 Y CA -1.007 57.145 58.100 0.085 0.000 1.109 141 Y CB 0.832 39.354 38.460 0.104 0.000 1.201 141 Y HN 0.221 nan 8.280 nan 0.000 0.458 142 I N 5.471 125.690 120.570 -0.585 0.000 2.571 142 I HA 0.241 4.412 4.170 0.002 0.000 0.289 142 I C -1.057 174.625 176.117 -0.725 0.000 1.115 142 I CA -0.755 60.202 61.300 -0.573 0.000 1.045 142 I CB 2.269 40.113 38.000 -0.260 0.000 1.238 142 I HN 0.558 nan 8.210 nan 0.000 0.424 143 E N 4.269 124.084 120.200 -0.642 0.000 2.227 143 E HA 0.461 4.812 4.350 0.002 0.000 0.282 143 E C -0.602 175.845 176.600 -0.254 0.000 1.015 143 E CA -0.371 55.779 56.400 -0.416 0.000 0.823 143 E CB 1.715 31.247 29.700 -0.281 0.000 1.081 143 E HN 0.621 nan 8.360 nan 0.000 0.396 144 T N -0.651 113.773 114.554 -0.216 0.000 2.906 144 T HA 0.530 4.881 4.350 0.002 0.000 0.295 144 T C -0.461 174.156 174.700 -0.137 0.000 1.075 144 T CA -0.952 61.053 62.100 -0.158 0.000 1.005 144 T CB 1.825 70.609 68.868 -0.139 0.000 1.136 144 T HN 0.219 nan 8.240 nan 0.000 0.498 145 S N 0.033 115.660 115.700 -0.122 0.000 2.605 145 S HA 0.607 5.079 4.470 0.002 0.000 0.308 145 S C 1.217 175.740 174.600 -0.129 0.000 1.113 145 S CA -0.242 57.877 58.200 -0.135 0.000 1.049 145 S CB 0.918 64.025 63.200 -0.155 0.000 1.001 145 S HN 1.138 nan 8.310 nan 0.000 0.480 146 A N 4.859 127.612 122.820 -0.112 0.000 2.015 146 A HA -0.000 4.321 4.320 0.002 0.000 0.219 146 A C 1.977 179.436 177.584 -0.208 0.000 1.163 146 A CA 1.515 53.523 52.037 -0.048 0.000 0.646 146 A CB -0.443 18.636 19.000 0.133 0.000 0.806 146 A HN 0.855 nan 8.150 nan 0.000 0.448 147 K N -0.503 119.564 120.400 -0.554 0.000 2.097 147 K HA -0.112 4.210 4.320 0.002 0.000 0.205 147 K C 1.652 178.043 176.600 -0.348 0.000 1.050 147 K CA 1.798 57.573 56.287 -0.852 0.000 0.938 147 K CB -0.056 31.929 32.500 -0.859 0.000 0.718 147 K HN 0.606 nan 8.250 nan 0.000 0.442 148 T N -3.671 110.747 114.554 -0.226 0.000 3.040 148 T HA 0.242 4.593 4.350 0.002 0.000 0.266 148 T C 0.672 175.317 174.700 -0.092 0.000 1.005 148 T CA -0.186 61.834 62.100 -0.134 0.000 0.906 148 T CB 0.347 69.142 68.868 -0.122 0.000 1.082 148 T HN 0.341 nan 8.240 nan 0.000 0.531 149 R N 0.193 120.637 120.500 -0.093 0.000 3.922 149 R HA -0.178 4.163 4.340 0.002 0.000 0.447 149 R C 0.126 176.378 176.300 -0.079 0.000 1.035 149 R CA 0.905 56.962 56.100 -0.073 0.000 1.289 149 R CB -1.754 28.511 30.300 -0.058 0.000 1.906 149 R HN 0.732 nan 8.270 nan 0.000 0.540 150 Q N -0.107 119.641 119.800 -0.087 0.000 2.300 150 Q HA 0.202 4.543 4.340 0.002 0.000 0.280 150 Q C 1.199 177.141 176.000 -0.096 0.000 1.033 150 Q CA 1.505 57.256 55.803 -0.086 0.000 0.903 150 Q CB 0.435 29.122 28.738 -0.086 0.000 1.195 150 Q HN 0.427 nan 8.270 nan 0.000 0.386 151 G N 2.315 111.056 108.800 -0.098 0.000 2.212 151 G HA2 -0.322 3.639 3.960 0.002 0.000 0.266 151 G HA3 -0.322 3.639 3.960 0.002 0.000 0.266 151 G C 0.616 175.454 174.900 -0.104 0.000 0.978 151 G CA 0.431 45.463 45.100 -0.113 0.000 0.632 151 G HN 0.550 nan 8.290 nan 0.000 0.537 152 V N 0.692 120.557 119.914 -0.081 0.000 2.229 152 V HA -0.122 3.999 4.120 0.002 0.000 0.243 152 V C 2.565 178.645 176.094 -0.023 0.000 1.042 152 V CA 2.737 65.031 62.300 -0.011 0.000 1.000 152 V CB -0.691 31.130 31.823 -0.004 0.000 0.637 152 V HN 0.569 nan 8.190 nan 0.000 0.446 153 E N -0.008 120.065 120.200 -0.213 0.000 2.114 153 E HA -0.337 4.014 4.350 0.002 0.000 0.199 153 E C 1.982 178.281 176.600 -0.503 0.000 1.008 153 E CA 1.809 57.856 56.400 -0.588 0.000 0.810 153 E CB -0.294 29.015 29.700 -0.652 0.000 0.739 153 E HN 0.607 nan 8.360 nan 0.000 0.456 154 D N 0.096 120.356 120.400 -0.234 0.000 2.144 154 D HA -0.111 4.530 4.640 0.002 0.000 0.199 154 D C 1.836 178.091 176.300 -0.074 0.000 0.984 154 D CA 1.313 55.243 54.000 -0.117 0.000 0.834 154 D CB -0.045 40.701 40.800 -0.089 0.000 0.955 154 D HN 0.167 nan 8.370 nan 0.000 0.465 155 A N -0.477 122.286 122.820 -0.095 0.000 1.858 155 A HA -0.125 4.196 4.320 0.002 0.000 0.216 155 A C 2.181 179.679 177.584 -0.143 0.000 1.190 155 A CA 1.237 53.180 52.037 -0.156 0.000 0.617 155 A CB -1.204 17.645 19.000 -0.251 0.000 0.827 155 A HN 0.305 nan 8.150 nan 0.000 0.443 156 F N -1.663 118.246 119.950 -0.069 0.000 2.146 156 F HA -0.134 4.394 4.527 0.002 0.000 0.298 156 F C 2.287 178.195 175.800 0.180 0.000 1.096 156 F CA 1.354 59.377 58.000 0.040 0.000 1.275 156 F CB -0.402 38.626 39.000 0.046 0.000 1.008 156 F HN 0.262 nan 8.300 nan 0.000 0.480 157 Y N -0.364 120.010 120.300 0.124 0.000 2.337 157 Y HA -0.068 4.484 4.550 0.002 0.000 0.293 157 Y C 2.611 178.500 175.900 -0.017 0.000 1.123 157 Y CA 0.703 58.823 58.100 0.034 0.000 1.201 157 Y CB -1.832 36.647 38.460 0.031 0.000 1.011 157 Y HN -0.011 nan 8.280 nan 0.000 0.545 158 T N 1.109 115.742 114.554 0.131 0.000 2.720 158 T HA -0.178 4.173 4.350 0.002 0.000 0.268 158 T C 2.100 176.816 174.700 0.026 0.000 1.037 158 T CA 1.294 63.426 62.100 0.054 0.000 1.144 158 T CB -0.618 68.264 68.868 0.024 0.000 0.864 158 T HN 0.159 nan 8.240 nan 0.000 0.444 159 L N 1.330 122.563 121.223 0.017 0.000 2.012 159 L HA -0.056 4.285 4.340 0.002 0.000 0.210 159 L C 2.455 179.300 176.870 -0.042 0.000 1.073 159 L CA 1.531 56.367 54.840 -0.007 0.000 0.748 159 L CB -0.854 41.186 42.059 -0.032 0.000 0.891 159 L HN 0.077 nan 8.230 nan 0.000 0.431 160 V N -0.047 119.818 119.914 -0.082 0.000 2.332 160 V HA -0.327 3.794 4.120 0.002 0.000 0.248 160 V C 2.718 178.658 176.094 -0.256 0.000 1.055 160 V CA 2.233 64.344 62.300 -0.315 0.000 1.038 160 V CB -0.659 30.896 31.823 -0.447 0.000 0.651 160 V HN 0.483 nan 8.190 nan 0.000 0.450 161 R N -0.257 120.172 120.500 -0.118 0.000 2.096 161 R HA -0.126 4.215 4.340 0.002 0.000 0.235 161 R C 2.274 178.563 176.300 -0.018 0.000 1.127 161 R CA 1.271 57.335 56.100 -0.060 0.000 0.968 161 R CB -0.286 30.006 30.300 -0.013 0.000 0.861 161 R HN 0.518 nan 8.270 nan 0.000 0.440 162 E N 0.712 120.911 120.200 -0.001 0.000 2.106 162 E HA -0.129 4.222 4.350 0.002 0.000 0.192 162 E C 2.070 178.706 176.600 0.061 0.000 0.984 162 E CA 0.936 57.361 56.400 0.042 0.000 0.806 162 E CB -0.040 29.692 29.700 0.053 0.000 0.750 162 E HN 0.402 nan 8.360 nan 0.000 0.458 163 I N 0.791 121.367 120.570 0.009 0.000 2.179 163 I HA -0.268 3.903 4.170 0.002 0.000 0.242 163 I C 2.585 178.760 176.117 0.097 0.000 1.088 163 I CA 1.089 62.412 61.300 0.039 0.000 1.357 163 I CB -0.209 37.798 38.000 0.013 0.000 1.051 163 I HN -0.005 nan 8.210 nan 0.000 0.409 164 R N 0.790 121.315 120.500 0.040 0.000 2.091 164 R HA -0.219 4.123 4.340 0.002 0.000 0.238 164 R C 2.160 178.519 176.300 0.098 0.000 1.136 164 R CA 1.751 57.902 56.100 0.086 0.000 0.959 164 R CB -0.373 29.946 30.300 0.031 0.000 0.856 164 R HN 0.578 nan 8.270 nan 0.000 0.437 165 Q N 0.071 119.923 119.800 0.085 0.000 2.403 165 Q HA -0.000 4.341 4.340 0.002 0.000 0.203 165 Q C 0.626 176.682 176.000 0.094 0.000 0.932 165 Q CA 0.121 55.969 55.803 0.075 0.000 0.945 165 Q CB -0.029 28.741 28.738 0.053 0.000 1.045 165 Q HN 0.416 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.095 119.070 0.041 0.000 2.539 166 H HA 0.000 4.558 4.556 0.003 0.000 0.296 166 H CA 0.000 56.075 56.048 0.045 0.000 1.023 166 H CB 0.000 29.796 29.762 0.056 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496