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 1qra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ 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 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 T N 1.883 116.365 114.554 -0.121 0.000 2.908 2 T HA 0.227 4.581 4.350 0.006 0.000 0.301 2 T C -0.508 174.001 174.700 -0.319 0.000 1.019 2 T CA 0.229 62.182 62.100 -0.244 0.000 1.152 2 T CB -0.051 68.641 68.868 -0.293 0.000 0.966 2 T HN 0.518 nan 8.240 nan 0.000 0.540 3 E N 1.614 121.580 120.200 -0.389 0.000 2.212 3 E HA 0.381 4.734 4.350 0.006 0.000 0.268 3 E C -1.323 174.983 176.600 -0.489 0.000 0.902 3 E CA -0.786 55.434 56.400 -0.301 0.000 0.779 3 E CB 1.579 31.196 29.700 -0.139 0.000 1.172 3 E HN 0.545 nan 8.360 nan 0.000 0.409 4 Y N 1.134 121.428 120.300 -0.009 0.000 2.328 4 Y HA 0.262 4.815 4.550 0.005 0.000 0.333 4 Y C -0.118 175.770 175.900 -0.020 0.000 0.958 4 Y CA -0.856 57.237 58.100 -0.012 0.000 1.167 4 Y CB 1.405 39.864 38.460 -0.001 0.000 1.151 4 Y HN 0.174 nan 8.280 nan 0.000 0.470 5 K N 5.284 125.731 120.400 0.079 0.000 2.273 5 K HA 0.437 4.761 4.320 0.006 0.000 0.287 5 K C -0.996 175.573 176.600 -0.051 0.000 1.089 5 K CA -0.084 56.208 56.287 0.009 0.000 0.909 5 K CB 0.476 32.965 32.500 -0.018 0.000 1.123 5 K HN 0.553 nan 8.250 nan 0.000 0.473 6 L N 3.157 124.361 121.223 -0.031 0.000 2.325 6 L HA 0.562 4.906 4.340 0.006 0.000 0.278 6 L C -0.437 176.352 176.870 -0.136 0.000 1.023 6 L CA -1.301 53.489 54.840 -0.084 0.000 0.811 6 L CB 1.679 43.783 42.059 0.075 0.000 1.249 6 L HN 0.206 nan 8.230 nan 0.000 0.431 7 V N 3.212 122.958 119.914 -0.281 0.000 2.577 7 V HA 0.368 4.492 4.120 0.006 0.000 0.303 7 V C -0.184 175.869 176.094 -0.069 0.000 1.042 7 V CA -0.672 61.509 62.300 -0.199 0.000 0.872 7 V CB 2.365 34.044 31.823 -0.240 0.000 0.998 7 V HN 0.431 nan 8.190 nan 0.000 0.423 8 V N 5.851 125.743 119.914 -0.036 0.000 2.370 8 V HA 0.639 4.763 4.120 0.006 0.000 0.279 8 V C 0.056 176.137 176.094 -0.022 0.000 1.029 8 V CA -0.400 61.888 62.300 -0.021 0.000 0.870 8 V CB 1.415 33.237 31.823 -0.002 0.000 0.984 8 V HN 0.763 nan 8.190 nan 0.000 0.451 9 V N 2.017 121.921 119.914 -0.017 0.000 3.074 9 V HA 1.168 5.292 4.120 0.006 0.000 0.314 9 V C 0.089 175.970 176.094 -0.355 0.000 1.117 9 V CA -0.053 62.176 62.300 -0.118 0.000 1.014 9 V CB 1.627 33.450 31.823 0.000 0.000 1.057 9 V HN 1.434 nan 8.190 nan 0.000 0.438 10 G N -0.086 108.292 108.800 -0.703 0.000 2.361 10 G HA2 0.613 4.577 3.960 0.006 0.000 0.305 10 G HA3 0.613 4.577 3.960 0.006 0.000 0.305 10 G C -0.390 174.366 174.900 -0.240 0.000 1.367 10 G CA -0.080 44.594 45.100 -0.710 0.000 0.951 10 G HN 1.996 nan 8.290 nan 0.000 0.615 11 A N -0.623 122.225 122.820 0.047 0.000 2.429 11 A HA 0.662 4.986 4.320 0.006 0.000 0.242 11 A C 1.362 179.023 177.584 0.128 0.000 1.088 11 A CA 0.970 53.130 52.037 0.205 0.000 0.784 11 A CB -0.092 19.044 19.000 0.226 0.000 1.038 11 A HN 2.378 nan 8.150 nan 0.000 0.501 12 G N -1.025 107.856 108.800 0.135 0.000 2.380 12 G HA2 0.511 4.474 3.960 0.006 0.000 0.242 12 G HA3 0.511 4.474 3.960 0.006 0.000 0.242 12 G C 1.194 176.137 174.900 0.072 0.000 1.298 12 G CA 0.482 45.634 45.100 0.088 0.000 0.878 12 G HN 2.334 nan 8.290 nan 0.000 0.542 13 G N 0.001 108.822 108.800 0.035 0.000 2.159 13 G HA2 -0.228 3.735 3.960 0.006 0.000 0.256 13 G HA3 -0.228 3.735 3.960 0.006 0.000 0.256 13 G C 1.221 176.149 174.900 0.047 0.000 0.977 13 G CA 0.904 46.022 45.100 0.030 0.000 0.652 13 G HN 1.954 nan 8.290 nan 0.000 0.531 14 V N -2.438 117.505 119.914 0.048 0.000 3.217 14 V HA 0.513 4.637 4.120 0.006 0.000 0.264 14 V C 1.911 178.014 176.094 0.015 0.000 1.135 14 V CA 1.646 63.974 62.300 0.045 0.000 1.142 14 V CB -0.214 31.643 31.823 0.057 0.000 0.754 14 V HN 2.256 nan 8.190 nan 0.000 0.484 15 G N 0.070 108.878 108.800 0.013 0.000 2.145 15 G HA2 -0.191 3.773 3.960 0.006 0.000 0.145 15 G HA3 -0.191 3.773 3.960 0.006 0.000 0.145 15 G C 0.531 175.430 174.900 -0.001 0.000 1.017 15 G CA 0.236 45.346 45.100 0.017 0.000 0.682 15 G HN 0.459 nan 8.290 nan 0.000 0.504 16 K N 0.515 120.908 120.400 -0.011 0.000 2.009 16 K HA -0.072 4.251 4.320 0.006 0.000 0.210 16 K C 2.585 179.186 176.600 0.001 0.000 1.049 16 K CA 1.822 58.102 56.287 -0.011 0.000 0.929 16 K CB -0.255 32.234 32.500 -0.018 0.000 0.714 16 K HN 0.309 nan 8.250 nan 0.000 0.440 17 S N 0.857 116.551 115.700 -0.010 0.000 2.368 17 S HA -0.110 4.364 4.470 0.006 0.000 0.224 17 S C 2.157 176.719 174.600 -0.063 0.000 1.029 17 S CA 1.114 59.298 58.200 -0.026 0.000 0.988 17 S CB -0.214 62.977 63.200 -0.016 0.000 0.838 17 S HN 0.435 nan 8.310 nan 0.000 0.462 18 A N 1.445 124.244 122.820 -0.035 0.000 1.933 18 A HA -0.013 4.311 4.320 0.006 0.000 0.218 18 A C 2.103 179.684 177.584 -0.005 0.000 1.175 18 A CA 1.109 53.135 52.037 -0.018 0.000 0.628 18 A CB -0.694 18.367 19.000 0.101 0.000 0.814 18 A HN 0.446 nan 8.150 nan 0.000 0.444 19 L N -0.941 120.294 121.223 0.019 0.000 2.046 19 L HA -0.156 4.188 4.340 0.006 0.000 0.208 19 L C 2.818 179.712 176.870 0.040 0.000 1.077 19 L CA 1.793 56.672 54.840 0.064 0.000 0.747 19 L CB -0.811 41.316 42.059 0.112 0.000 0.896 19 L HN 0.340 nan 8.230 nan 0.000 0.432 20 T N 0.007 114.550 114.554 -0.019 0.000 2.746 20 T HA -0.131 4.222 4.350 0.006 0.000 0.267 20 T C 1.888 176.322 174.700 -0.444 0.000 1.039 20 T CA 1.309 63.263 62.100 -0.244 0.000 1.142 20 T CB -0.158 68.546 68.868 -0.274 0.000 0.866 20 T HN 0.186 nan 8.240 nan 0.000 0.444 21 I N 0.765 121.118 120.570 -0.362 0.000 2.439 21 I HA -0.139 4.034 4.170 0.006 0.000 0.251 21 I C 2.763 178.714 176.117 -0.277 0.000 1.139 21 I CA 0.888 61.976 61.300 -0.353 0.000 1.438 21 I CB -0.259 37.562 38.000 -0.299 0.000 1.085 21 I HN 0.158 nan 8.210 nan 0.000 0.427 22 Q N 1.125 120.798 119.800 -0.213 0.000 2.061 22 Q HA -0.233 4.110 4.340 0.006 0.000 0.204 22 Q C 2.083 177.987 176.000 -0.160 0.000 0.984 22 Q CA 1.860 57.578 55.803 -0.142 0.000 0.846 22 Q CB -0.513 28.181 28.738 -0.073 0.000 0.902 22 Q HN 0.413 nan 8.270 nan 0.000 0.421 23 L N -0.394 120.682 121.223 -0.244 0.000 1.989 23 L HA -0.163 4.181 4.340 0.006 0.000 0.211 23 L C 1.928 178.643 176.870 -0.259 0.000 1.071 23 L CA 1.771 56.413 54.840 -0.331 0.000 0.749 23 L CB -0.474 41.159 42.059 -0.710 0.000 0.890 23 L HN 0.318 nan 8.230 nan 0.000 0.431 24 I N -1.371 119.029 120.570 -0.283 0.000 2.703 24 I HA -0.092 4.082 4.170 0.006 0.000 0.259 24 I C 1.804 177.875 176.117 -0.077 0.000 1.151 24 I CA 1.046 62.233 61.300 -0.188 0.000 1.470 24 I CB -0.781 37.069 38.000 -0.250 0.000 1.112 24 I HN 0.486 nan 8.210 nan 0.000 0.437 25 Q N -0.239 119.531 119.800 -0.051 0.000 2.164 25 Q HA 0.169 4.512 4.340 0.006 0.000 0.226 25 Q C -0.004 176.095 176.000 0.166 0.000 0.813 25 Q CA -0.106 55.747 55.803 0.083 0.000 0.978 25 Q CB 0.767 29.618 28.738 0.188 0.000 1.149 25 Q HN 0.408 nan 8.270 nan 0.000 0.489 26 N N 1.119 119.856 118.700 0.062 0.000 2.740 26 N HA -0.213 4.531 4.740 0.006 0.000 0.248 26 N C -1.164 174.453 175.510 0.178 0.000 1.062 26 N CA 0.766 53.856 53.050 0.067 0.000 0.704 26 N CB -0.989 37.525 38.487 0.045 0.000 0.968 26 N HN 0.596 nan 8.380 nan 0.000 0.547 27 H N -2.713 116.361 119.070 0.006 0.000 3.014 27 H HA 0.513 5.072 4.556 0.006 0.000 0.337 27 H C -1.635 173.758 175.328 0.110 0.000 1.320 27 H CA -0.997 55.080 56.048 0.049 0.000 1.128 27 H CB 0.382 30.160 29.762 0.028 0.000 1.862 27 H HN -0.002 nan 8.280 nan 0.000 0.536 28 F N 2.507 122.391 119.950 -0.110 0.000 2.405 28 F HA 0.513 5.044 4.527 0.006 0.000 0.355 28 F C -1.073 174.660 175.800 -0.112 0.000 1.121 28 F CA -0.968 56.940 58.000 -0.153 0.000 1.112 28 F CB 1.085 40.052 39.000 -0.055 0.000 1.126 28 F HN 0.470 nan 8.300 nan 0.000 0.481 29 V N 7.238 126.764 119.914 -0.647 0.000 2.385 29 V HA 0.094 4.217 4.120 0.006 0.000 0.269 29 V C 0.684 176.217 176.094 -0.935 0.000 1.043 29 V CA -0.136 61.822 62.300 -0.570 0.000 0.906 29 V CB 1.114 32.745 31.823 -0.320 0.000 0.995 29 V HN 0.810 nan 8.190 nan 0.000 0.467 30 D N 2.705 122.692 120.400 -0.690 0.000 2.367 30 D HA 0.040 4.683 4.640 0.006 0.000 0.207 30 D C 0.580 176.745 176.300 -0.226 0.000 1.034 30 D CA 0.053 53.692 54.000 -0.602 0.000 0.861 30 D CB 0.693 41.308 40.800 -0.309 0.000 0.943 30 D HN 0.679 nan 8.370 nan 0.000 0.515 31 E N -0.218 119.887 120.200 -0.159 0.000 2.374 31 E HA 0.050 4.403 4.350 0.006 0.000 0.260 31 E C -0.554 176.057 176.600 0.019 0.000 1.101 31 E CA -0.364 56.019 56.400 -0.028 0.000 0.907 31 E CB 0.435 30.129 29.700 -0.011 0.000 1.014 31 E HN 0.068 nan 8.360 nan 0.000 0.427 32 Y N 2.083 122.363 120.300 -0.034 0.000 2.637 32 Y HA 0.158 4.712 4.550 0.007 0.000 0.350 32 Y C -0.506 175.392 175.900 -0.003 0.000 1.069 32 Y CA 0.322 58.416 58.100 -0.010 0.000 1.397 32 Y CB 0.362 38.823 38.460 0.002 0.000 1.163 32 Y HN 0.342 nan 8.280 nan 0.000 0.527 33 D N 7.937 128.179 120.400 -0.263 0.000 2.668 33 D HA 0.265 4.909 4.640 0.006 0.000 0.247 33 D C -2.888 173.300 176.300 -0.187 0.000 1.268 33 D CA -1.381 52.537 54.000 -0.137 0.000 0.842 33 D CB 0.680 41.453 40.800 -0.045 0.000 1.399 33 D HN 0.275 nan 8.370 nan 0.000 0.530 34 P HA 0.226 nan 4.420 nan 0.000 0.268 34 P C -0.227 177.046 177.300 -0.045 0.000 1.205 34 P CA -0.125 62.868 63.100 -0.179 0.000 0.771 34 P CB 0.796 32.405 31.700 -0.153 0.000 0.858 35 T N 2.142 116.689 114.554 -0.012 0.000 2.909 35 T HA 0.335 4.688 4.350 0.006 0.000 0.286 35 T C 1.459 176.184 174.700 0.041 0.000 1.002 35 T CA -0.285 61.822 62.100 0.011 0.000 1.074 35 T CB 0.883 69.754 68.868 0.006 0.000 0.984 35 T HN 0.218 nan 8.240 nan 0.000 0.495 36 I N 0.537 121.097 120.570 -0.018 0.000 2.726 36 I HA 0.284 4.458 4.170 0.006 0.000 0.243 36 I C 0.800 176.791 176.117 -0.209 0.000 1.082 36 I CA 0.276 61.487 61.300 -0.149 0.000 1.447 36 I CB 0.401 38.306 38.000 -0.158 0.000 1.250 36 I HN 0.547 nan 8.210 nan 0.000 0.453 37 E N 0.573 120.685 120.200 -0.147 0.000 2.415 37 E HA 0.206 4.560 4.350 0.006 0.000 0.302 37 E C -1.940 174.595 176.600 -0.109 0.000 0.907 37 E CA -0.414 55.907 56.400 -0.131 0.000 0.798 37 E CB 1.288 30.904 29.700 -0.140 0.000 1.315 37 E HN 0.021 nan 8.360 nan 0.000 0.396 38 D N 1.523 121.868 120.400 -0.093 0.000 2.350 38 D HA 0.358 5.002 4.640 0.006 0.000 0.245 38 D C -1.090 175.103 176.300 -0.178 0.000 1.036 38 D CA -0.352 53.557 54.000 -0.151 0.000 0.848 38 D CB 2.134 42.876 40.800 -0.098 0.000 1.307 38 D HN 0.220 nan 8.370 nan 0.000 0.469 39 S N 1.437 116.948 115.700 -0.316 0.000 2.482 39 S HA 0.628 5.102 4.470 0.006 0.000 0.303 39 S C -1.590 172.758 174.600 -0.421 0.000 1.091 39 S CA -0.585 57.480 58.200 -0.225 0.000 1.057 39 S CB 0.388 63.504 63.200 -0.139 0.000 1.031 39 S HN 0.294 nan 8.310 nan 0.000 0.485 40 Y N 2.419 122.695 120.300 -0.040 0.000 2.361 40 Y HA 0.564 5.118 4.550 0.006 0.000 0.337 40 Y C 0.343 176.222 175.900 -0.035 0.000 0.965 40 Y CA -0.820 57.256 58.100 -0.041 0.000 1.091 40 Y CB 1.815 40.242 38.460 -0.056 0.000 1.182 40 Y HN 0.548 nan 8.280 nan 0.000 0.450 41 R N 2.797 123.352 120.500 0.092 0.000 2.439 41 R HA 0.546 4.889 4.340 0.006 0.000 0.310 41 R C -1.138 175.191 176.300 0.049 0.000 0.955 41 R CA -0.948 55.183 56.100 0.051 0.000 0.853 41 R CB 1.980 32.289 30.300 0.015 0.000 1.171 41 R HN 0.523 nan 8.270 nan 0.000 0.449 42 K N 2.443 122.867 120.400 0.039 0.000 2.535 42 K HA 0.204 4.528 4.320 0.006 0.000 0.250 42 K C -1.115 175.498 176.600 0.022 0.000 0.948 42 K CA -0.604 55.698 56.287 0.026 0.000 0.796 42 K CB 1.887 34.394 32.500 0.011 0.000 1.216 42 K HN 0.486 nan 8.250 nan 0.000 0.432 43 Q N 2.365 122.175 119.800 0.016 0.000 2.286 43 Q HA 0.336 4.680 4.340 0.006 0.000 0.257 43 Q C -0.172 175.836 176.000 0.014 0.000 0.941 43 Q CA -0.657 55.155 55.803 0.014 0.000 0.912 43 Q CB 1.466 30.209 28.738 0.008 0.000 1.192 43 Q HN 0.448 nan 8.270 nan 0.000 0.410 44 V N -1.002 118.921 119.914 0.014 0.000 3.156 44 V HA 0.775 4.898 4.120 0.006 0.000 0.311 44 V C -0.790 175.295 176.094 -0.014 0.000 1.208 44 V CA -0.987 61.316 62.300 0.005 0.000 1.063 44 V CB 2.114 33.942 31.823 0.008 0.000 1.098 44 V HN 0.428 nan 8.190 nan 0.000 0.452 45 V N 1.849 121.742 119.914 -0.035 0.000 2.483 45 V HA 0.584 4.708 4.120 0.006 0.000 0.297 45 V C -0.556 175.456 176.094 -0.137 0.000 1.027 45 V CA -0.175 62.092 62.300 -0.055 0.000 0.855 45 V CB 1.270 33.076 31.823 -0.028 0.000 0.995 45 V HN 0.751 nan 8.190 nan 0.000 0.424 46 I N 3.695 124.153 120.570 -0.188 0.000 2.418 46 I HA 0.451 4.625 4.170 0.006 0.000 0.287 46 I C -0.165 175.839 176.117 -0.188 0.000 1.008 46 I CA -0.540 60.551 61.300 -0.347 0.000 1.104 46 I CB 1.805 39.471 38.000 -0.557 0.000 1.264 46 I HN 0.632 nan 8.210 nan 0.000 0.438 47 D N 5.212 125.528 120.400 -0.141 0.000 2.751 47 D HA -0.214 4.430 4.640 0.006 0.000 0.233 47 D C 1.166 177.441 176.300 -0.042 0.000 1.149 47 D CA 1.479 55.439 54.000 -0.068 0.000 0.682 47 D CB -0.964 39.801 40.800 -0.059 0.000 1.068 47 D HN 1.180 nan 8.370 nan 0.000 0.429 48 G N 0.162 108.939 108.800 -0.040 0.000 2.179 48 G HA2 -0.373 3.591 3.960 0.006 0.000 0.260 48 G HA3 -0.373 3.591 3.960 0.006 0.000 0.260 48 G C 0.089 174.979 174.900 -0.016 0.000 0.977 48 G CA 0.590 45.677 45.100 -0.021 0.000 0.641 48 G HN 0.605 nan 8.290 nan 0.000 0.533 49 E N 1.315 121.503 120.200 -0.019 0.000 2.229 49 E HA 0.456 4.810 4.350 0.006 0.000 0.283 49 E C -0.057 176.545 176.600 0.004 0.000 1.030 49 E CA -0.260 56.143 56.400 0.004 0.000 0.836 49 E CB 0.393 30.113 29.700 0.034 0.000 1.068 49 E HN 0.109 nan 8.360 nan 0.000 0.401 50 T N 4.427 118.984 114.554 0.005 0.000 2.799 50 T HA 0.210 4.564 4.350 0.006 0.000 0.296 50 T C -0.153 174.558 174.700 0.018 0.000 0.947 50 T CA -0.260 61.842 62.100 0.005 0.000 1.141 50 T CB -0.471 68.396 68.868 -0.002 0.000 0.891 50 T HN 0.590 nan 8.240 nan 0.000 0.533 51 C N 3.214 122.533 119.300 0.032 0.000 3.318 51 C HA 0.840 5.303 4.460 0.006 0.000 0.322 51 C C -1.005 174.014 174.990 0.048 0.000 1.398 51 C CA -1.442 57.606 59.018 0.052 0.000 1.339 51 C CB 0.384 28.242 27.740 0.197 0.000 1.668 51 C HN 0.787 nan 8.230 nan 0.000 0.462 52 L N 1.562 122.803 121.223 0.030 0.000 2.287 52 L HA 0.684 5.027 4.340 0.006 0.000 0.287 52 L C -0.631 176.292 176.870 0.089 0.000 1.022 52 L CA -0.573 54.288 54.840 0.035 0.000 0.814 52 L CB 0.965 43.023 42.059 -0.003 0.000 1.217 52 L HN 0.761 nan 8.230 nan 0.000 0.420 53 L N 4.642 125.919 121.223 0.090 0.000 2.278 53 L HA 0.327 4.671 4.340 0.006 0.000 0.287 53 L C -0.516 176.399 176.870 0.074 0.000 1.072 53 L CA -0.330 54.576 54.840 0.111 0.000 0.819 53 L CB 0.906 43.009 42.059 0.074 0.000 1.176 53 L HN 0.588 nan 8.230 nan 0.000 0.435 54 D N 5.492 125.937 120.400 0.075 0.000 2.485 54 D HA 0.374 5.017 4.640 0.006 0.000 0.229 54 D C -0.488 175.846 176.300 0.056 0.000 1.101 54 D CA -0.233 53.797 54.000 0.049 0.000 0.906 54 D CB 0.531 41.345 40.800 0.023 0.000 1.019 54 D HN 0.260 nan 8.370 nan 0.000 0.516 55 I N 3.480 124.099 120.570 0.082 0.000 2.354 55 I HA 0.257 4.431 4.170 0.006 0.000 0.292 55 I C -0.315 175.862 176.117 0.100 0.000 0.989 55 I CA -1.128 60.232 61.300 0.100 0.000 1.188 55 I CB 1.798 39.870 38.000 0.120 0.000 1.342 55 I HN 0.178 nan 8.210 nan 0.000 0.457 56 L N 6.479 127.718 121.223 0.026 0.000 2.272 56 L HA 0.409 4.753 4.340 0.006 0.000 0.289 56 L C -0.573 176.265 176.870 -0.054 0.000 1.032 56 L CA -0.017 54.803 54.840 -0.034 0.000 0.810 56 L CB 1.070 43.054 42.059 -0.124 0.000 1.205 56 L HN 0.452 nan 8.230 nan 0.000 0.422 57 D N 3.108 123.510 120.400 0.004 0.000 2.373 57 D HA 0.348 4.992 4.640 0.006 0.000 0.227 57 D C -0.195 176.055 176.300 -0.083 0.000 1.091 57 D CA -0.113 53.895 54.000 0.014 0.000 0.840 57 D CB 0.958 41.855 40.800 0.161 0.000 1.060 57 D HN 0.648 nan 8.370 nan 0.000 0.502 58 T N 0.399 114.868 114.554 -0.142 0.000 2.923 58 T HA 0.759 5.112 4.350 0.006 0.000 0.281 58 T C 0.218 174.908 174.700 -0.017 0.000 0.995 58 T CA -0.991 61.003 62.100 -0.177 0.000 0.985 58 T CB 1.374 70.023 68.868 -0.364 0.000 1.114 58 T HN 0.345 nan 8.240 nan 0.000 0.548 59 A N 0.176 123.033 122.820 0.063 0.000 2.366 59 A HA 0.608 4.932 4.320 0.006 0.000 0.272 59 A C 1.477 179.197 177.584 0.227 0.000 1.135 59 A CA -0.258 51.883 52.037 0.172 0.000 0.804 59 A CB -0.071 19.118 19.000 0.316 0.000 1.064 59 A HN 1.160 nan 8.150 nan 0.000 0.499 60 G N 1.013 109.920 108.800 0.178 0.000 2.572 60 G HA2 -0.011 3.953 3.960 0.006 0.000 0.216 60 G HA3 -0.011 3.953 3.960 0.006 0.000 0.216 60 G C 0.683 175.712 174.900 0.215 0.000 1.133 60 G CA 0.069 45.291 45.100 0.204 0.000 0.791 60 G HN 0.780 nan 8.290 nan 0.000 0.538 61 Q N 0.280 120.202 119.800 0.203 0.000 2.274 61 Q HA 0.087 4.431 4.340 0.006 0.000 0.280 61 Q C 1.304 177.356 176.000 0.088 0.000 1.047 61 Q CA -0.065 55.798 55.803 0.100 0.000 0.907 61 Q CB 1.100 29.826 28.738 -0.020 0.000 1.171 61 Q HN 0.479 nan 8.270 nan 0.000 0.381 62 E N 2.970 123.196 120.200 0.044 0.000 2.333 62 E HA -0.207 4.147 4.350 0.006 0.000 0.198 62 E C 0.173 176.764 176.600 -0.016 0.000 1.007 62 E CA 1.459 57.876 56.400 0.029 0.000 0.845 62 E CB 0.201 29.906 29.700 0.008 0.000 0.766 62 E HN 0.594 nan 8.360 nan 0.000 0.507 63 E N -0.739 119.392 120.200 -0.115 0.000 2.365 63 E HA -0.038 4.316 4.350 0.006 0.000 0.188 63 E C -0.583 175.886 176.600 -0.219 0.000 1.102 63 E CA -0.011 56.274 56.400 -0.191 0.000 0.927 63 E CB 0.076 29.613 29.700 -0.271 0.000 1.073 63 E HN 0.348 nan 8.360 nan 0.000 0.467 64 Y N -0.931 119.405 120.300 0.059 0.000 2.696 64 Y HA 0.104 4.658 4.550 0.006 0.000 0.255 64 Y C 1.581 177.523 175.900 0.070 0.000 1.103 64 Y CA -0.832 57.313 58.100 0.074 0.000 1.126 64 Y CB -0.201 38.322 38.460 0.106 0.000 1.197 64 Y HN 0.059 nan 8.280 nan 0.000 0.574 65 S N 0.085 115.880 115.700 0.158 0.000 2.369 65 S HA -0.322 4.151 4.470 0.006 0.000 0.225 65 S C 2.405 177.027 174.600 0.037 0.000 1.043 65 S CA 1.482 59.723 58.200 0.069 0.000 1.074 65 S CB -0.732 62.480 63.200 0.020 0.000 0.962 65 S HN 0.380 nan 8.310 nan 0.000 0.433 66 A N 1.785 124.635 122.820 0.050 0.000 1.917 66 A HA -0.042 4.282 4.320 0.006 0.000 0.219 66 A C 2.395 179.984 177.584 0.008 0.000 1.182 66 A CA 1.948 53.998 52.037 0.021 0.000 0.633 66 A CB -0.914 18.110 19.000 0.040 0.000 0.819 66 A HN 0.576 nan 8.150 nan 0.000 0.448 67 M N -1.210 118.427 119.600 0.061 0.000 2.267 67 M HA -0.203 4.280 4.480 0.006 0.000 0.263 67 M C 2.336 178.598 176.300 -0.064 0.000 1.063 67 M CA 1.374 56.714 55.300 0.068 0.000 1.090 67 M CB -0.200 32.475 32.600 0.125 0.000 1.392 67 M HN 0.413 nan 8.290 nan 0.000 0.422 68 R N 0.047 120.422 120.500 -0.208 0.000 2.070 68 R HA -0.151 4.193 4.340 0.006 0.000 0.232 68 R C 1.688 177.572 176.300 -0.693 0.000 1.138 68 R CA 1.764 57.413 56.100 -0.751 0.000 0.936 68 R CB -0.590 29.513 30.300 -0.328 0.000 0.839 68 R HN 0.344 nan 8.270 nan 0.000 0.429 69 D N 0.466 120.682 120.400 -0.307 0.000 2.133 69 D HA -0.214 4.429 4.640 0.006 0.000 0.195 69 D C 1.858 178.066 176.300 -0.153 0.000 0.997 69 D CA 1.171 55.051 54.000 -0.201 0.000 0.840 69 D CB -0.259 40.475 40.800 -0.110 0.000 0.947 69 D HN 0.245 nan 8.370 nan 0.000 0.452 70 Q N -0.565 119.162 119.800 -0.120 0.000 2.045 70 Q HA -0.245 4.098 4.340 0.006 0.000 0.206 70 Q C 2.179 178.206 176.000 0.046 0.000 0.991 70 Q CA 1.812 57.602 55.803 -0.022 0.000 0.851 70 Q CB -0.193 28.555 28.738 0.017 0.000 0.911 70 Q HN 0.588 nan 8.270 nan 0.000 0.418 71 Y N -2.113 118.233 120.300 0.077 0.000 2.475 71 Y HA 0.180 4.733 4.550 0.005 0.000 0.289 71 Y C 1.712 177.719 175.900 0.177 0.000 1.121 71 Y CA 0.452 58.610 58.100 0.097 0.000 1.257 71 Y CB -0.485 38.029 38.460 0.090 0.000 1.026 71 Y HN 0.031 nan 8.280 nan 0.000 0.555 72 M N 0.251 119.914 119.600 0.105 0.000 2.175 72 M HA -0.077 4.406 4.480 0.006 0.000 0.264 72 M C 2.315 178.783 176.300 0.281 0.000 1.063 72 M CA 1.555 57.037 55.300 0.304 0.000 1.119 72 M CB -0.302 32.284 32.600 -0.024 0.000 1.377 72 M HN 0.173 nan 8.290 nan 0.000 0.415 73 R N 0.100 120.675 120.500 0.125 0.000 2.081 73 R HA -0.119 4.224 4.340 0.006 0.000 0.235 73 R C 2.218 178.598 176.300 0.132 0.000 1.131 73 R CA 2.043 58.208 56.100 0.108 0.000 0.960 73 R CB -0.356 29.976 30.300 0.053 0.000 0.856 73 R HN 0.488 nan 8.270 nan 0.000 0.436 74 T N -2.595 112.040 114.554 0.134 0.000 3.067 74 T HA 0.113 4.467 4.350 0.006 0.000 0.257 74 T C 1.076 175.823 174.700 0.078 0.000 1.105 74 T CA 0.248 62.404 62.100 0.094 0.000 1.104 74 T CB 0.142 69.054 68.868 0.073 0.000 0.925 74 T HN 0.197 nan 8.240 nan 0.000 0.498 75 G N 0.871 109.733 108.800 0.104 0.000 2.441 75 G HA2 0.277 4.241 3.960 0.006 0.000 0.243 75 G HA3 0.277 4.241 3.960 0.006 0.000 0.243 75 G C 0.291 175.131 174.900 -0.100 0.000 1.281 75 G CA -0.484 44.545 45.100 -0.117 0.000 0.854 75 G HN 0.427 nan 8.290 nan 0.000 0.560 76 E N 0.767 120.883 120.200 -0.141 0.000 2.276 76 E HA 0.166 4.520 4.350 0.006 0.000 0.193 76 E C 1.245 177.779 176.600 -0.109 0.000 0.983 76 E CA 0.504 56.868 56.400 -0.059 0.000 0.861 76 E CB 0.540 30.245 29.700 0.009 0.000 0.817 76 E HN 0.544 nan 8.360 nan 0.000 0.485 77 G N 0.214 108.822 108.800 -0.320 0.000 2.696 77 G HA2 0.533 4.497 3.960 0.006 0.000 0.295 77 G HA3 0.533 4.497 3.960 0.006 0.000 0.295 77 G C -1.575 173.004 174.900 -0.534 0.000 1.398 77 G CA -0.689 44.285 45.100 -0.209 0.000 0.920 77 G HN -0.054 nan 8.290 nan 0.000 0.492 78 F N 0.355 120.302 119.950 -0.006 0.000 2.529 78 F HA 0.504 5.034 4.527 0.004 0.000 0.320 78 F C 0.178 175.951 175.800 -0.046 0.000 1.118 78 F CA -0.765 57.230 58.000 -0.007 0.000 0.915 78 F CB 2.393 41.401 39.000 0.013 0.000 1.161 78 F HN 0.100 nan 8.300 nan 0.000 0.445 79 L N 3.449 124.692 121.223 0.033 0.000 2.260 79 L HA 0.355 4.698 4.340 0.006 0.000 0.289 79 L C -0.806 176.077 176.870 0.023 0.000 1.057 79 L CA -0.416 54.392 54.840 -0.054 0.000 0.811 79 L CB 0.845 42.753 42.059 -0.252 0.000 1.184 79 L HN 0.660 nan 8.230 nan 0.000 0.429 80 C N 4.521 123.860 119.300 0.065 0.000 2.203 80 C HA 0.419 4.883 4.460 0.006 0.000 0.325 80 C C 0.534 175.585 174.990 0.101 0.000 1.156 80 C CA -0.716 58.345 59.018 0.071 0.000 1.597 80 C CB 0.200 28.021 27.740 0.136 0.000 2.148 80 C HN 0.457 nan 8.230 nan 0.000 0.472 81 V N 5.282 125.206 119.914 0.016 0.000 2.472 81 V HA 0.651 4.775 4.120 0.006 0.000 0.290 81 V C -0.066 176.114 176.094 0.145 0.000 1.037 81 V CA -0.298 62.015 62.300 0.021 0.000 0.908 81 V CB 1.047 32.830 31.823 -0.066 0.000 0.985 81 V HN 0.744 nan 8.190 nan 0.000 0.454 82 F N 1.996 122.006 119.950 0.101 0.000 2.664 82 F HA 0.985 5.515 4.527 0.005 0.000 0.329 82 F C -0.110 175.754 175.800 0.107 0.000 1.090 82 F CA -1.582 56.499 58.000 0.136 0.000 0.978 82 F CB 1.475 40.626 39.000 0.252 0.000 1.378 82 F HN 0.551 nan 8.300 nan 0.000 0.495 83 A N 1.335 124.258 122.820 0.173 0.000 2.304 83 A HA 0.598 4.922 4.320 0.006 0.000 0.323 83 A C 0.420 178.106 177.584 0.170 0.000 1.195 83 A CA -0.547 51.511 52.037 0.035 0.000 0.826 83 A CB 0.360 19.406 19.000 0.077 0.000 1.184 83 A HN 1.058 nan 8.150 nan 0.000 0.496 84 I N 0.647 121.235 120.570 0.030 0.000 3.176 84 I HA -0.046 4.127 4.170 0.006 0.000 0.275 84 I C 0.982 177.161 176.117 0.103 0.000 1.298 84 I CA 1.236 62.613 61.300 0.128 0.000 1.445 84 I CB -0.482 37.541 38.000 0.039 0.000 1.075 84 I HN 0.535 nan 8.210 nan 0.000 0.482 85 N N 0.772 119.524 118.700 0.087 0.000 2.238 85 N HA 0.059 4.803 4.740 0.006 0.000 0.222 85 N C -0.295 175.271 175.510 0.095 0.000 1.133 85 N CA -0.063 53.031 53.050 0.073 0.000 0.854 85 N CB -0.355 38.162 38.487 0.050 0.000 1.041 85 N HN 0.422 nan 8.380 nan 0.000 0.510 86 N N 0.031 118.816 118.700 0.142 0.000 2.609 86 N HA 0.202 4.946 4.740 0.006 0.000 0.268 86 N C -0.085 175.539 175.510 0.189 0.000 1.106 86 N CA -0.200 52.941 53.050 0.151 0.000 0.823 86 N CB 1.225 39.806 38.487 0.157 0.000 1.263 86 N HN -0.126 nan 8.380 nan 0.000 0.533 87 T N 1.782 116.420 114.554 0.141 0.000 2.788 87 T HA -0.131 4.223 4.350 0.006 0.000 0.268 87 T C 1.594 176.400 174.700 0.177 0.000 1.044 87 T CA 1.226 63.419 62.100 0.155 0.000 1.139 87 T CB 0.114 69.043 68.868 0.102 0.000 0.867 87 T HN 0.544 nan 8.240 nan 0.000 0.454 88 K N 1.389 121.873 120.400 0.138 0.000 2.063 88 K HA -0.154 4.170 4.320 0.006 0.000 0.208 88 K C 2.513 179.207 176.600 0.158 0.000 1.048 88 K CA 1.772 58.132 56.287 0.122 0.000 0.928 88 K CB -0.232 32.329 32.500 0.101 0.000 0.713 88 K HN 0.432 nan 8.250 nan 0.000 0.442 89 S N -0.044 115.781 115.700 0.209 0.000 2.399 89 S HA -0.175 4.299 4.470 0.006 0.000 0.231 89 S C 1.880 176.659 174.600 0.300 0.000 1.022 89 S CA 0.868 59.228 58.200 0.267 0.000 0.983 89 S CB -0.618 62.763 63.200 0.301 0.000 0.803 89 S HN 0.430 nan 8.310 nan 0.000 0.480 90 F N 2.655 122.632 119.950 0.044 0.000 2.146 90 F HA 0.118 4.648 4.527 0.006 0.000 0.298 90 F C 2.245 177.966 175.800 -0.131 0.000 1.096 90 F CA 1.469 59.304 58.000 -0.276 0.000 1.275 90 F CB -0.584 38.130 39.000 -0.478 0.000 1.008 90 F HN 0.219 nan 8.300 nan 0.000 0.480 91 E N -0.246 119.903 120.200 -0.085 0.000 2.153 91 E HA -0.206 4.148 4.350 0.006 0.000 0.194 91 E C 1.628 178.188 176.600 -0.066 0.000 0.988 91 E CA 1.222 57.528 56.400 -0.157 0.000 0.811 91 E CB -0.211 29.469 29.700 -0.034 0.000 0.746 91 E HN 0.391 nan 8.360 nan 0.000 0.466 92 D N 0.536 120.966 120.400 0.050 0.000 2.310 92 D HA -0.109 4.535 4.640 0.006 0.000 0.212 92 D C 1.727 178.152 176.300 0.209 0.000 0.965 92 D CA 0.460 54.538 54.000 0.131 0.000 0.879 92 D CB 0.021 40.978 40.800 0.261 0.000 0.921 92 D HN 0.149 nan 8.370 nan 0.000 0.510 93 I N 0.566 121.228 120.570 0.153 0.000 2.264 93 I HA -0.272 3.902 4.170 0.006 0.000 0.248 93 I C 2.256 178.483 176.117 0.184 0.000 1.111 93 I CA 1.183 62.615 61.300 0.221 0.000 1.382 93 I CB -0.971 37.087 38.000 0.097 0.000 1.060 93 I HN 0.146 nan 8.210 nan 0.000 0.418 94 H N 1.409 120.490 119.070 0.018 0.000 2.390 94 H HA -0.220 4.339 4.556 0.005 0.000 0.298 94 H C 2.228 177.531 175.328 -0.042 0.000 1.106 94 H CA 2.113 58.168 56.048 0.011 0.000 1.297 94 H CB 0.051 29.799 29.762 -0.024 0.000 1.375 94 H HN 0.395 nan 8.280 nan 0.000 0.509 95 Q N -1.139 118.617 119.800 -0.074 0.000 2.123 95 Q HA -0.121 4.222 4.340 0.006 0.000 0.199 95 Q C 1.809 177.642 176.000 -0.279 0.000 0.966 95 Q CA 1.533 57.204 55.803 -0.219 0.000 0.845 95 Q CB -0.119 28.476 28.738 -0.238 0.000 0.907 95 Q HN 0.580 nan 8.270 nan 0.000 0.439 96 Y N 0.358 120.601 120.300 -0.095 0.000 2.200 96 Y HA -0.140 4.412 4.550 0.005 0.000 0.290 96 Y C 2.503 178.281 175.900 -0.203 0.000 1.137 96 Y CA 1.264 59.305 58.100 -0.099 0.000 1.163 96 Y CB -0.094 38.356 38.460 -0.017 0.000 0.988 96 Y HN -0.002 nan 8.280 nan 0.000 0.518 97 R N 0.521 120.965 120.500 -0.093 0.000 2.081 97 R HA -0.167 4.176 4.340 0.006 0.000 0.235 97 R C 1.985 178.079 176.300 -0.343 0.000 1.131 97 R CA 1.695 57.621 56.100 -0.290 0.000 0.960 97 R CB -0.073 29.923 30.300 -0.507 0.000 0.856 97 R HN 0.176 nan 8.270 nan 0.000 0.436 98 E N 0.448 120.411 120.200 -0.395 0.000 2.106 98 E HA -0.242 4.111 4.350 0.006 0.000 0.192 98 E C 1.828 178.280 176.600 -0.247 0.000 0.984 98 E CA 1.137 57.328 56.400 -0.348 0.000 0.806 98 E CB -0.127 29.330 29.700 -0.406 0.000 0.750 98 E HN 0.530 nan 8.360 nan 0.000 0.458 99 Q N 0.256 119.917 119.800 -0.231 0.000 2.079 99 Q HA -0.094 4.250 4.340 0.006 0.000 0.200 99 Q C 2.298 178.174 176.000 -0.206 0.000 0.974 99 Q CA 0.895 56.583 55.803 -0.192 0.000 0.840 99 Q CB -0.019 28.612 28.738 -0.178 0.000 0.898 99 Q HN 0.239 nan 8.270 nan 0.000 0.430 100 I N 0.573 120.985 120.570 -0.264 0.000 2.179 100 I HA -0.304 3.870 4.170 0.006 0.000 0.242 100 I C 2.232 178.180 176.117 -0.283 0.000 1.088 100 I CA 1.299 62.371 61.300 -0.380 0.000 1.357 100 I CB -0.170 37.442 38.000 -0.647 0.000 1.051 100 I HN 0.147 nan 8.210 nan 0.000 0.409 101 K N 0.349 120.603 120.400 -0.243 0.000 2.063 101 K HA -0.231 4.092 4.320 0.006 0.000 0.208 101 K C 2.250 178.778 176.600 -0.121 0.000 1.048 101 K CA 1.450 57.636 56.287 -0.168 0.000 0.928 101 K CB -0.259 32.141 32.500 -0.166 0.000 0.713 101 K HN 0.281 nan 8.250 nan 0.000 0.442 102 R N 1.285 121.708 120.500 -0.128 0.000 2.073 102 R HA -0.096 4.248 4.340 0.006 0.000 0.229 102 R C 2.213 178.466 176.300 -0.079 0.000 1.120 102 R CA 1.448 57.492 56.100 -0.094 0.000 0.967 102 R CB -0.189 30.052 30.300 -0.099 0.000 0.862 102 R HN 0.190 nan 8.270 nan 0.000 0.436 103 V N -0.504 119.352 119.914 -0.097 0.000 2.871 103 V HA 0.039 4.163 4.120 0.006 0.000 0.256 103 V C 1.243 177.311 176.094 -0.043 0.000 1.082 103 V CA 1.285 63.543 62.300 -0.070 0.000 1.105 103 V CB -0.256 31.518 31.823 -0.082 0.000 0.713 103 V HN 0.220 nan 8.190 nan 0.000 0.473 104 K N -0.303 120.067 120.400 -0.051 0.000 2.404 104 K HA 0.100 4.424 4.320 0.006 0.000 0.194 104 K C 0.142 176.741 176.600 -0.002 0.000 1.023 104 K CA 0.490 56.771 56.287 -0.010 0.000 1.094 104 K CB -0.024 32.471 32.500 -0.008 0.000 0.841 104 K HN 0.444 nan 8.250 nan 0.000 0.523 105 D N 1.301 121.690 120.400 -0.019 0.000 2.708 105 D HA -0.132 4.512 4.640 0.006 0.000 0.236 105 D C -0.973 175.331 176.300 0.005 0.000 1.146 105 D CA 1.060 55.055 54.000 -0.008 0.000 0.662 105 D CB -1.067 39.736 40.800 0.004 0.000 1.059 105 D HN 0.040 nan 8.370 nan 0.000 0.428 106 S N -0.622 115.075 115.700 -0.005 0.000 2.533 106 S HA 0.294 4.768 4.470 0.006 0.000 0.271 106 S C 0.030 174.629 174.600 -0.001 0.000 1.143 106 S CA -0.829 57.384 58.200 0.022 0.000 0.891 106 S CB 2.139 65.374 63.200 0.058 0.000 1.105 106 S HN -0.054 nan 8.310 nan 0.000 0.468 107 D N 1.126 121.536 120.400 0.017 0.000 2.398 107 D HA 0.087 4.731 4.640 0.006 0.000 0.210 107 D C 0.157 176.471 176.300 0.023 0.000 1.094 107 D CA 0.234 54.233 54.000 -0.003 0.000 0.839 107 D CB 0.367 41.169 40.800 0.003 0.000 0.963 107 D HN 0.678 nan 8.370 nan 0.000 0.506 108 D N 0.699 121.142 120.400 0.072 0.000 2.891 108 D HA 0.019 4.663 4.640 0.006 0.000 0.332 108 D C 0.527 176.925 176.300 0.164 0.000 1.369 108 D CA -0.412 53.664 54.000 0.127 0.000 0.827 108 D CB 0.193 41.090 40.800 0.161 0.000 1.141 108 D HN -0.095 nan 8.370 nan 0.000 0.464 109 V N -2.095 117.851 119.914 0.053 0.000 2.775 109 V HA 0.424 4.548 4.120 0.006 0.000 0.299 109 V C -2.486 173.612 176.094 0.007 0.000 1.062 109 V CA -1.668 60.620 62.300 -0.020 0.000 1.063 109 V CB 0.400 32.226 31.823 0.005 0.000 0.994 109 V HN -0.136 nan 8.190 nan 0.000 0.483 110 P HA 0.283 nan 4.420 nan 0.000 0.263 110 P C -0.506 176.867 177.300 0.121 0.000 1.195 110 P CA 0.493 63.607 63.100 0.024 0.000 0.762 110 P CB 0.236 31.917 31.700 -0.031 0.000 0.799 111 M N 3.026 122.692 119.600 0.109 0.000 2.471 111 M HA 0.434 4.917 4.480 0.006 0.000 0.284 111 M C -2.004 174.359 176.300 0.106 0.000 1.203 111 M CA -0.797 54.584 55.300 0.135 0.000 0.915 111 M CB 2.029 34.704 32.600 0.125 0.000 1.734 111 M HN -0.088 nan 8.290 nan 0.000 0.485 112 V N 3.713 123.680 119.914 0.089 0.000 2.656 112 V HA 0.499 4.623 4.120 0.006 0.000 0.307 112 V C -0.986 175.186 176.094 0.131 0.000 1.051 112 V CA -0.859 61.492 62.300 0.084 0.000 0.893 112 V CB 1.876 33.698 31.823 -0.001 0.000 0.999 112 V HN 0.785 nan 8.190 nan 0.000 0.426 113 L N 5.947 127.308 121.223 0.231 0.000 2.313 113 L HA 0.547 4.890 4.340 0.006 0.000 0.282 113 L C -0.410 176.642 176.870 0.304 0.000 1.092 113 L CA 0.515 55.570 54.840 0.358 0.000 0.831 113 L CB 1.125 43.493 42.059 0.515 0.000 1.159 113 L HN 0.472 nan 8.230 nan 0.000 0.442 114 V N 4.988 125.013 119.914 0.185 0.000 2.409 114 V HA 0.564 4.688 4.120 0.006 0.000 0.291 114 V C 0.616 176.539 176.094 -0.285 0.000 1.020 114 V CA -0.459 61.796 62.300 -0.075 0.000 0.848 114 V CB 1.355 33.082 31.823 -0.160 0.000 0.990 114 V HN 0.890 nan 8.190 nan 0.000 0.430 115 G N 3.186 111.731 108.800 -0.426 0.000 2.475 115 G HA2 0.378 4.342 3.960 0.006 0.000 0.322 115 G HA3 0.378 4.342 3.960 0.006 0.000 0.322 115 G C -0.327 174.261 174.900 -0.520 0.000 1.044 115 G CA -0.292 44.289 45.100 -0.864 0.000 1.047 115 G HN 0.620 nan 8.290 nan 0.000 0.436 116 N N 1.230 119.639 118.700 -0.485 0.000 2.458 116 N HA 0.321 5.065 4.740 0.006 0.000 0.271 116 N C 0.670 176.070 175.510 -0.183 0.000 1.210 116 N CA -0.559 52.335 53.050 -0.261 0.000 0.978 116 N CB 0.559 38.933 38.487 -0.188 0.000 1.206 116 N HN 0.483 nan 8.380 nan 0.000 0.536 117 K N -0.169 120.154 120.400 -0.129 0.000 3.251 117 K HA -0.172 4.152 4.320 0.006 0.000 0.282 117 K C 0.100 176.644 176.600 -0.093 0.000 1.201 117 K CA 0.408 56.639 56.287 -0.093 0.000 0.827 117 K CB -2.519 29.955 32.500 -0.043 0.000 1.286 117 K HN 0.460 nan 8.250 nan 0.000 0.503 118 C N 1.686 120.917 119.300 -0.115 0.000 2.491 118 C HA -0.061 4.403 4.460 0.006 0.000 0.277 118 C C 2.265 177.204 174.990 -0.085 0.000 1.455 118 C CA 0.896 59.857 59.018 -0.094 0.000 1.758 118 C CB -0.947 26.729 27.740 -0.107 0.000 1.745 118 C HN 0.626 nan 8.230 nan 0.000 0.558 119 D N 0.612 120.951 120.400 -0.102 0.000 2.269 119 D HA -0.072 4.572 4.640 0.006 0.000 0.208 119 D C 0.661 176.921 176.300 -0.068 0.000 0.963 119 D CA 0.657 54.599 54.000 -0.097 0.000 0.864 119 D CB -0.068 40.647 40.800 -0.140 0.000 0.936 119 D HN 0.420 nan 8.370 nan 0.000 0.505 120 L N 0.589 121.780 121.223 -0.054 0.000 2.371 120 L HA 0.288 4.631 4.340 0.006 0.000 0.272 120 L C 1.668 178.526 176.870 -0.020 0.000 1.124 120 L CA -0.454 54.369 54.840 -0.029 0.000 0.816 120 L CB 1.531 43.581 42.059 -0.014 0.000 1.129 120 L HN -0.075 nan 8.230 nan 0.000 0.448 121 A N 2.779 125.592 122.820 -0.012 0.000 1.930 121 A HA 0.085 4.408 4.320 0.006 0.000 0.215 121 A C 1.539 179.123 177.584 -0.001 0.000 1.176 121 A CA 1.002 53.034 52.037 -0.008 0.000 0.632 121 A CB -0.291 18.706 19.000 -0.006 0.000 0.819 121 A HN 0.756 nan 8.150 nan 0.000 0.445 122 A N 0.668 123.491 122.820 0.005 0.000 3.051 122 A HA 0.339 4.662 4.320 0.006 0.000 0.257 122 A C 0.703 178.295 177.584 0.014 0.000 1.785 122 A CA -0.350 51.693 52.037 0.010 0.000 1.420 122 A CB -0.876 18.133 19.000 0.016 0.000 1.063 122 A HN 0.498 nan 8.150 nan 0.000 0.630 123 R N 0.523 121.028 120.500 0.008 0.000 2.491 123 R HA 0.243 4.587 4.340 0.006 0.000 0.283 123 R C 0.860 177.166 176.300 0.010 0.000 1.072 123 R CA 0.914 57.021 56.100 0.011 0.000 1.048 123 R CB 0.513 30.816 30.300 0.004 0.000 0.983 123 R HN 0.468 nan 8.270 nan 0.000 0.450 124 T N -0.632 113.932 114.554 0.016 0.000 2.958 124 T HA 0.163 4.517 4.350 0.006 0.000 0.256 124 T C 0.154 174.838 174.700 -0.028 0.000 0.983 124 T CA -0.250 61.854 62.100 0.007 0.000 0.924 124 T CB 0.520 69.404 68.868 0.027 0.000 1.136 124 T HN 0.220 nan 8.240 nan 0.000 0.506 125 V N 3.285 123.172 119.914 -0.046 0.000 2.347 125 V HA 0.443 4.567 4.120 0.006 0.000 0.280 125 V C -0.398 175.608 176.094 -0.147 0.000 1.021 125 V CA -1.035 61.156 62.300 -0.182 0.000 0.847 125 V CB 1.340 32.997 31.823 -0.277 0.000 0.990 125 V HN 0.302 nan 8.190 nan 0.000 0.444 126 E N 2.509 122.608 120.200 -0.167 0.000 2.354 126 E HA 0.232 4.586 4.350 0.006 0.000 0.269 126 E C 1.171 177.702 176.600 -0.115 0.000 1.036 126 E CA -0.087 56.252 56.400 -0.101 0.000 0.876 126 E CB 1.355 31.007 29.700 -0.079 0.000 1.009 126 E HN 0.604 nan 8.360 nan 0.000 0.416 127 S N 2.366 118.054 115.700 -0.019 0.000 2.383 127 S HA -0.225 4.249 4.470 0.006 0.000 0.229 127 S C 1.745 176.309 174.600 -0.059 0.000 1.030 127 S CA 1.541 59.770 58.200 0.048 0.000 1.002 127 S CB -0.069 63.216 63.200 0.141 0.000 0.829 127 S HN 0.409 nan 8.310 nan 0.000 0.467 128 R N 1.999 122.466 120.500 -0.054 0.000 2.105 128 R HA -0.161 4.183 4.340 0.006 0.000 0.239 128 R C 2.416 178.646 176.300 -0.116 0.000 1.135 128 R CA 1.880 57.940 56.100 -0.066 0.000 0.967 128 R CB -0.498 29.776 30.300 -0.042 0.000 0.861 128 R HN 0.722 nan 8.270 nan 0.000 0.442 129 Q N -1.322 118.386 119.800 -0.153 0.000 2.123 129 Q HA -0.002 4.342 4.340 0.006 0.000 0.199 129 Q C 1.939 177.846 176.000 -0.155 0.000 0.966 129 Q CA 1.338 57.059 55.803 -0.137 0.000 0.845 129 Q CB -0.292 28.365 28.738 -0.135 0.000 0.907 129 Q HN 0.303 nan 8.270 nan 0.000 0.439 130 A N 0.980 123.566 122.820 -0.391 0.000 1.930 130 A HA -0.215 4.108 4.320 0.006 0.000 0.217 130 A C 2.132 179.363 177.584 -0.589 0.000 1.175 130 A CA 1.505 53.257 52.037 -0.475 0.000 0.627 130 A CB -0.490 18.021 19.000 -0.816 0.000 0.815 130 A HN 0.409 nan 8.150 nan 0.000 0.443 131 Q N 0.424 119.907 119.800 -0.528 0.000 2.084 131 Q HA -0.174 4.169 4.340 0.006 0.000 0.202 131 Q C 1.306 177.227 176.000 -0.131 0.000 0.978 131 Q CA 2.101 57.760 55.803 -0.240 0.000 0.844 131 Q CB -0.334 28.377 28.738 -0.046 0.000 0.898 131 Q HN 0.596 nan 8.270 nan 0.000 0.426 132 D N -0.282 120.043 120.400 -0.126 0.000 2.123 132 D HA -0.162 4.481 4.640 0.006 0.000 0.196 132 D C 1.779 177.988 176.300 -0.152 0.000 0.992 132 D CA 1.070 55.010 54.000 -0.100 0.000 0.833 132 D CB -0.312 40.440 40.800 -0.079 0.000 0.954 132 D HN 0.283 nan 8.370 nan 0.000 0.455 133 L N 0.812 121.919 121.223 -0.194 0.000 2.046 133 L HA -0.075 4.269 4.340 0.006 0.000 0.208 133 L C 2.093 178.652 176.870 -0.518 0.000 1.077 133 L CA 1.851 56.464 54.840 -0.378 0.000 0.747 133 L CB -0.753 41.104 42.059 -0.338 0.000 0.896 133 L HN -0.017 nan 8.230 nan 0.000 0.432 134 A N -0.434 122.237 122.820 -0.249 0.000 1.902 134 A HA -0.252 4.072 4.320 0.006 0.000 0.217 134 A C 2.528 180.104 177.584 -0.014 0.000 1.181 134 A CA 1.798 53.802 52.037 -0.055 0.000 0.623 134 A CB -0.651 18.417 19.000 0.113 0.000 0.818 134 A HN 0.510 nan 8.150 nan 0.000 0.443 135 R N 0.311 120.788 120.500 -0.039 0.000 2.096 135 R HA -0.135 4.208 4.340 0.006 0.000 0.235 135 R C 2.473 178.771 176.300 -0.003 0.000 1.127 135 R CA 1.864 57.965 56.100 0.002 0.000 0.968 135 R CB -0.305 29.992 30.300 -0.006 0.000 0.861 135 R HN 0.650 nan 8.270 nan 0.000 0.440 136 S N -0.716 114.935 115.700 -0.083 0.000 2.419 136 S HA -0.151 4.322 4.470 0.006 0.000 0.233 136 S C 1.443 176.103 174.600 0.100 0.000 1.016 136 S CA 0.808 58.976 58.200 -0.053 0.000 0.974 136 S CB -0.295 62.812 63.200 -0.155 0.000 0.786 136 S HN 0.406 nan 8.310 nan 0.000 0.492 137 Y N 1.754 122.075 120.300 0.036 0.000 2.523 137 Y HA 0.380 4.932 4.550 0.002 0.000 0.279 137 Y C 2.029 177.958 175.900 0.047 0.000 1.139 137 Y CA -0.904 57.220 58.100 0.040 0.000 1.296 137 Y CB -0.933 37.555 38.460 0.047 0.000 1.045 137 Y HN 0.426 nan 8.280 nan 0.000 0.538 138 G N 1.698 110.615 108.800 0.196 0.000 2.246 138 G HA2 -0.268 3.695 3.960 0.006 0.000 0.273 138 G HA3 -0.268 3.695 3.960 0.006 0.000 0.273 138 G C 0.145 175.132 174.900 0.145 0.000 1.055 138 G CA 0.591 45.773 45.100 0.137 0.000 0.851 138 G HN 0.496 nan 8.290 nan 0.000 0.500 139 I N -3.499 117.176 120.570 0.175 0.000 3.002 139 I HA 0.858 5.031 4.170 0.006 0.000 0.310 139 I C -2.519 173.694 176.117 0.161 0.000 1.087 139 I CA -3.422 57.977 61.300 0.166 0.000 1.017 139 I CB 2.027 40.148 38.000 0.200 0.000 1.226 139 I HN -0.116 nan 8.210 nan 0.000 0.443 140 P HA 0.172 nan 4.420 nan 0.000 0.275 140 P C -1.680 175.746 177.300 0.210 0.000 1.228 140 P CA 0.198 63.381 63.100 0.139 0.000 0.786 140 P CB 0.237 31.987 31.700 0.083 0.000 0.927 141 Y N 2.925 123.266 120.300 0.068 0.000 2.335 141 Y HA 0.608 5.161 4.550 0.005 0.000 0.338 141 Y C -0.920 175.003 175.900 0.037 0.000 0.977 141 Y CA -0.885 57.262 58.100 0.078 0.000 1.114 141 Y CB 0.673 39.190 38.460 0.095 0.000 1.182 141 Y HN 0.211 nan 8.280 nan 0.000 0.463 142 I N 6.110 126.363 120.570 -0.527 0.000 2.499 142 I HA 0.294 4.467 4.170 0.006 0.000 0.288 142 I C -0.803 174.909 176.117 -0.675 0.000 1.048 142 I CA -0.792 60.205 61.300 -0.505 0.000 1.062 142 I CB 2.091 39.943 38.000 -0.247 0.000 1.238 142 I HN 0.553 nan 8.210 nan 0.000 0.426 143 E N 4.168 124.018 120.200 -0.583 0.000 2.231 143 E HA 0.520 4.873 4.350 0.006 0.000 0.277 143 E C -0.603 175.832 176.600 -0.275 0.000 0.999 143 E CA -0.427 55.714 56.400 -0.431 0.000 0.827 143 E CB 2.120 31.641 29.700 -0.299 0.000 1.101 143 E HN 0.652 nan 8.360 nan 0.000 0.393 144 T N -1.252 113.157 114.554 -0.242 0.000 2.883 144 T HA 0.515 4.869 4.350 0.006 0.000 0.296 144 T C -0.569 174.031 174.700 -0.166 0.000 1.117 144 T CA -0.915 61.073 62.100 -0.187 0.000 1.006 144 T CB 1.816 70.578 68.868 -0.177 0.000 1.191 144 T HN 0.217 nan 8.240 nan 0.000 0.508 145 S N -0.285 115.323 115.700 -0.152 0.000 2.707 145 S HA 0.606 5.080 4.470 0.006 0.000 0.303 145 S C 1.092 175.588 174.600 -0.174 0.000 1.132 145 S CA -0.191 57.907 58.200 -0.171 0.000 1.046 145 S CB 0.781 63.868 63.200 -0.187 0.000 1.004 145 S HN 1.128 nan 8.310 nan 0.000 0.483 146 A N 4.804 127.531 122.820 -0.155 0.000 2.067 146 A HA 0.022 4.346 4.320 0.006 0.000 0.219 146 A C 1.935 179.348 177.584 -0.284 0.000 1.158 146 A CA 1.482 53.465 52.037 -0.091 0.000 0.661 146 A CB -0.354 18.698 19.000 0.086 0.000 0.801 146 A HN 0.817 nan 8.150 nan 0.000 0.452 147 K N -0.240 119.748 120.400 -0.687 0.000 2.031 147 K HA -0.115 4.209 4.320 0.006 0.000 0.205 147 K C 1.920 178.216 176.600 -0.507 0.000 1.049 147 K CA 1.932 57.486 56.287 -1.221 0.000 0.939 147 K CB -0.186 31.620 32.500 -1.158 0.000 0.717 147 K HN 0.542 nan 8.250 nan 0.000 0.438 148 T N -2.981 111.383 114.554 -0.318 0.000 3.044 148 T HA 0.216 4.569 4.350 0.006 0.000 0.250 148 T C 0.841 175.462 174.700 -0.132 0.000 1.081 148 T CA 0.122 62.111 62.100 -0.186 0.000 1.040 148 T CB 0.141 68.919 68.868 -0.151 0.000 0.962 148 T HN 0.397 nan 8.240 nan 0.000 0.506 149 R N -0.072 120.347 120.500 -0.135 0.000 3.840 149 R HA -0.162 4.181 4.340 0.006 0.000 0.464 149 R C 0.118 176.356 176.300 -0.104 0.000 0.986 149 R CA 0.799 56.837 56.100 -0.103 0.000 1.305 149 R CB -1.875 28.378 30.300 -0.079 0.000 1.950 149 R HN 0.682 nan 8.270 nan 0.000 0.526 150 Q N 0.031 119.764 119.800 -0.112 0.000 2.320 150 Q HA 0.085 4.429 4.340 0.006 0.000 0.311 150 Q C 1.222 177.151 176.000 -0.118 0.000 1.083 150 Q CA 1.599 57.337 55.803 -0.109 0.000 1.001 150 Q CB 0.180 28.851 28.738 -0.111 0.000 1.074 150 Q HN 0.470 nan 8.270 nan 0.000 0.379 151 G N 2.274 111.005 108.800 -0.115 0.000 2.184 151 G HA2 -0.321 3.643 3.960 0.006 0.000 0.264 151 G HA3 -0.321 3.643 3.960 0.006 0.000 0.264 151 G C 0.631 175.459 174.900 -0.121 0.000 0.975 151 G CA 0.387 45.410 45.100 -0.128 0.000 0.642 151 G HN 0.553 nan 8.290 nan 0.000 0.536 152 V N 0.309 120.164 119.914 -0.099 0.000 2.244 152 V HA -0.111 4.013 4.120 0.006 0.000 0.244 152 V C 2.504 178.584 176.094 -0.023 0.000 1.042 152 V CA 2.790 65.070 62.300 -0.032 0.000 1.006 152 V CB -0.556 31.250 31.823 -0.028 0.000 0.641 152 V HN 0.548 nan 8.190 nan 0.000 0.446 153 E N -0.353 119.733 120.200 -0.190 0.000 2.118 153 E HA -0.273 4.080 4.350 0.006 0.000 0.195 153 E C 2.054 178.385 176.600 -0.447 0.000 0.992 153 E CA 1.348 57.459 56.400 -0.482 0.000 0.804 153 E CB -0.187 29.120 29.700 -0.655 0.000 0.741 153 E HN 0.529 nan 8.360 nan 0.000 0.458 154 D N 0.090 120.348 120.400 -0.236 0.000 2.116 154 D HA -0.174 4.469 4.640 0.006 0.000 0.193 154 D C 1.852 178.104 176.300 -0.079 0.000 0.998 154 D CA 1.449 55.375 54.000 -0.123 0.000 0.836 154 D CB -0.092 40.644 40.800 -0.106 0.000 0.951 154 D HN 0.175 nan 8.370 nan 0.000 0.449 155 A N -0.405 122.347 122.820 -0.113 0.000 1.877 155 A HA -0.152 4.172 4.320 0.006 0.000 0.216 155 A C 2.296 179.787 177.584 -0.154 0.000 1.186 155 A CA 1.196 53.132 52.037 -0.167 0.000 0.620 155 A CB -1.137 17.697 19.000 -0.277 0.000 0.822 155 A HN 0.269 nan 8.150 nan 0.000 0.443 156 F N -1.763 118.137 119.950 -0.083 0.000 2.146 156 F HA -0.115 4.417 4.527 0.007 0.000 0.298 156 F C 2.282 178.159 175.800 0.128 0.000 1.096 156 F CA 1.269 59.267 58.000 -0.004 0.000 1.275 156 F CB -0.412 38.579 39.000 -0.014 0.000 1.008 156 F HN 0.246 nan 8.300 nan 0.000 0.480 157 Y N -0.002 120.349 120.300 0.085 0.000 2.263 157 Y HA -0.123 4.431 4.550 0.005 0.000 0.292 157 Y C 2.661 178.534 175.900 -0.046 0.000 1.130 157 Y CA 0.950 59.047 58.100 -0.005 0.000 1.179 157 Y CB -1.746 36.710 38.460 -0.007 0.000 0.998 157 Y HN -0.012 nan 8.280 nan 0.000 0.532 158 T N 0.902 115.532 114.554 0.126 0.000 2.720 158 T HA -0.185 4.169 4.350 0.006 0.000 0.268 158 T C 2.075 176.780 174.700 0.009 0.000 1.037 158 T CA 1.351 63.477 62.100 0.043 0.000 1.144 158 T CB -0.627 68.248 68.868 0.012 0.000 0.864 158 T HN 0.147 nan 8.240 nan 0.000 0.444 159 L N 1.259 122.478 121.223 -0.007 0.000 2.046 159 L HA -0.010 4.334 4.340 0.006 0.000 0.208 159 L C 2.435 179.262 176.870 -0.070 0.000 1.077 159 L CA 1.393 56.214 54.840 -0.032 0.000 0.747 159 L CB -0.780 41.244 42.059 -0.059 0.000 0.896 159 L HN 0.075 nan 8.230 nan 0.000 0.432 160 V N 0.032 119.873 119.914 -0.123 0.000 2.332 160 V HA -0.314 3.810 4.120 0.006 0.000 0.248 160 V C 2.711 178.632 176.094 -0.289 0.000 1.055 160 V CA 2.161 64.231 62.300 -0.383 0.000 1.038 160 V CB -0.680 30.828 31.823 -0.524 0.000 0.651 160 V HN 0.476 nan 8.190 nan 0.000 0.450 161 R N -0.384 120.033 120.500 -0.139 0.000 2.115 161 R HA -0.110 4.234 4.340 0.006 0.000 0.230 161 R C 2.277 178.569 176.300 -0.014 0.000 1.111 161 R CA 1.103 57.163 56.100 -0.067 0.000 0.976 161 R CB -0.288 29.997 30.300 -0.025 0.000 0.870 161 R HN 0.524 nan 8.270 nan 0.000 0.445 162 E N 0.946 121.145 120.200 -0.002 0.000 2.110 162 E HA -0.158 4.195 4.350 0.006 0.000 0.193 162 E C 2.067 178.707 176.600 0.067 0.000 0.988 162 E CA 1.028 57.454 56.400 0.043 0.000 0.804 162 E CB -0.116 29.611 29.700 0.044 0.000 0.745 162 E HN 0.397 nan 8.360 nan 0.000 0.458 163 I N 0.701 121.289 120.570 0.030 0.000 2.226 163 I HA -0.258 3.916 4.170 0.006 0.000 0.245 163 I C 2.537 178.747 176.117 0.154 0.000 1.100 163 I CA 1.014 62.368 61.300 0.089 0.000 1.374 163 I CB -0.222 37.845 38.000 0.112 0.000 1.057 163 I HN -0.013 nan 8.210 nan 0.000 0.413 164 R N 0.456 121.021 120.500 0.108 0.000 2.127 164 R HA -0.188 4.156 4.340 0.006 0.000 0.238 164 R C 1.991 178.358 176.300 0.112 0.000 1.134 164 R CA 1.236 57.413 56.100 0.129 0.000 0.975 164 R CB -0.209 30.134 30.300 0.072 0.000 0.865 164 R HN 0.515 nan 8.270 nan 0.000 0.447 165 Q N -0.957 118.906 119.800 0.105 0.000 2.392 165 Q HA 0.027 4.370 4.340 0.006 0.000 0.203 165 Q C 0.513 176.584 176.000 0.118 0.000 0.917 165 Q CA -0.083 55.775 55.803 0.092 0.000 0.939 165 Q CB 0.285 29.067 28.738 0.074 0.000 1.063 165 Q HN 0.418 nan 8.270 nan 0.000 0.516 166 H N 0.000 119.102 119.070 0.053 0.000 2.539 166 H HA 0.000 4.564 4.556 0.014 0.000 0.296 166 H CA 0.000 56.080 56.048 0.053 0.000 1.023 166 H CB 0.000 29.801 29.762 0.065 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496