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 2d5k_1_D DATA FIRST_RESID 2 DATA SEQUENCE ASNQQDVVKE LNQQVANWTV AYTKLHNFHW YVKGPNFFSL HVKFEELYNE DATA SEQUENCE ASQYVDELAE RILAVGGNPV GTLTECLEQS IVKEAAKGYS AEQMVEELSQ DATA SEQUENCE DFTNISKQLE NAIEIAGNAG DDVSEDMFIG MQTSVDKHNW MFKSYLS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 S N 0.715 116.420 115.700 0.009 0.000 2.589 3 S HA 0.215 4.685 4.470 0.000 0.000 0.265 3 S C 0.843 175.451 174.600 0.013 0.000 1.342 3 S CA 0.272 58.478 58.200 0.010 0.000 1.005 3 S CB 0.439 63.645 63.200 0.010 0.000 0.909 3 S HN 0.312 nan 8.310 nan 0.000 0.555 4 N N 0.856 119.564 118.700 0.014 0.000 2.120 4 N HA -0.150 4.590 4.740 0.000 0.000 0.188 4 N C 1.791 177.316 175.510 0.025 0.000 1.024 4 N CA 1.558 54.619 53.050 0.018 0.000 0.852 4 N CB -0.679 37.818 38.487 0.017 0.000 1.003 4 N HN 0.806 nan 8.380 nan 0.000 0.424 5 Q N 1.263 121.076 119.800 0.022 0.000 2.124 5 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 5 Q C 1.864 177.882 176.000 0.029 0.000 0.977 5 Q CA 1.496 57.314 55.803 0.025 0.000 0.850 5 Q CB -0.247 28.501 28.738 0.017 0.000 0.901 5 Q HN 0.189 nan 8.270 nan 0.000 0.429 6 Q N 0.086 119.900 119.800 0.023 0.000 2.172 6 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 6 Q C 1.110 177.127 176.000 0.029 0.000 0.964 6 Q CA 1.744 57.562 55.803 0.023 0.000 0.855 6 Q CB -0.102 28.646 28.738 0.017 0.000 0.918 6 Q HN 0.493 nan 8.270 nan 0.000 0.444 7 D N -1.058 119.359 120.400 0.029 0.000 2.144 7 D HA -0.104 4.536 4.640 0.000 0.000 0.200 7 D C 1.725 178.055 176.300 0.049 0.000 0.978 7 D CA 1.033 55.050 54.000 0.029 0.000 0.833 7 D CB 0.149 40.961 40.800 0.021 0.000 0.961 7 D HN 0.156 nan 8.370 nan 0.000 0.470 8 V N 0.933 120.888 119.914 0.067 0.000 2.358 8 V HA -0.173 3.947 4.120 0.000 0.000 0.246 8 V C 2.696 178.870 176.094 0.133 0.000 1.047 8 V CA 0.854 63.227 62.300 0.121 0.000 1.035 8 V CB -0.370 31.521 31.823 0.114 0.000 0.658 8 V HN 0.039 nan 8.190 nan 0.000 0.452 9 V N 0.209 120.171 119.914 0.081 0.000 2.407 9 V HA -0.301 3.819 4.120 0.000 0.000 0.248 9 V C 2.455 178.596 176.094 0.078 0.000 1.055 9 V CA 2.360 64.702 62.300 0.070 0.000 1.049 9 V CB -0.676 31.171 31.823 0.041 0.000 0.662 9 V HN 0.591 nan 8.190 nan 0.000 0.455 10 K N -0.138 120.299 120.400 0.062 0.000 2.057 10 K HA -0.221 4.099 4.320 0.000 0.000 0.207 10 K C 2.139 178.776 176.600 0.062 0.000 1.049 10 K CA 1.625 57.941 56.287 0.048 0.000 0.931 10 K CB -0.086 32.431 32.500 0.027 0.000 0.714 10 K HN 0.386 nan 8.250 nan 0.000 0.440 11 E N 0.905 121.153 120.200 0.080 0.000 2.106 11 E HA -0.157 4.194 4.350 0.000 0.000 0.192 11 E C 2.149 178.885 176.600 0.227 0.000 0.984 11 E CA 0.865 57.303 56.400 0.063 0.000 0.806 11 E CB -0.154 29.531 29.700 -0.025 0.000 0.750 11 E HN 0.381 nan 8.360 nan 0.000 0.458 12 L N 1.114 122.537 121.223 0.332 0.000 2.056 12 L HA -0.154 4.186 4.340 0.000 0.000 0.207 12 L C 2.173 179.153 176.870 0.183 0.000 1.078 12 L CA 0.878 55.901 54.840 0.306 0.000 0.749 12 L CB -0.383 41.761 42.059 0.142 0.000 0.901 12 L HN 0.067 nan 8.230 nan 0.000 0.433 13 N N -0.284 118.488 118.700 0.121 0.000 2.244 13 N HA -0.211 4.529 4.740 0.000 0.000 0.183 13 N C 1.855 177.414 175.510 0.082 0.000 1.016 13 N CA 0.950 54.051 53.050 0.085 0.000 0.866 13 N CB -0.071 38.449 38.487 0.056 0.000 0.980 13 N HN 0.288 nan 8.380 nan 0.000 0.430 14 Q N 1.042 120.887 119.800 0.076 0.000 2.096 14 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 14 Q C 1.638 177.680 176.000 0.069 0.000 0.982 14 Q CA 1.565 57.395 55.803 0.044 0.000 0.850 14 Q CB -0.114 28.630 28.738 0.010 0.000 0.901 14 Q HN 0.214 nan 8.270 nan 0.000 0.422 15 Q N -0.764 119.125 119.800 0.148 0.000 2.172 15 Q HA -0.005 4.335 4.340 0.000 0.000 0.200 15 Q C 2.237 178.430 176.000 0.322 0.000 0.964 15 Q CA 1.174 57.135 55.803 0.263 0.000 0.855 15 Q CB -0.266 28.691 28.738 0.366 0.000 0.918 15 Q HN 0.328 nan 8.270 nan 0.000 0.444 16 V N 1.330 121.373 119.914 0.214 0.000 2.407 16 V HA -0.239 3.881 4.120 0.000 0.000 0.248 16 V C 2.331 178.514 176.094 0.148 0.000 1.055 16 V CA 1.747 64.156 62.300 0.181 0.000 1.049 16 V CB -1.019 30.868 31.823 0.106 0.000 0.662 16 V HN 0.304 nan 8.190 nan 0.000 0.455 17 A N 0.398 123.275 122.820 0.094 0.000 1.873 17 A HA -0.195 4.125 4.320 0.000 0.000 0.215 17 A C 2.096 179.686 177.584 0.011 0.000 1.186 17 A CA 1.858 53.922 52.037 0.045 0.000 0.616 17 A CB -0.670 18.342 19.000 0.020 0.000 0.823 17 A HN 0.564 nan 8.150 nan 0.000 0.442 18 N N -0.661 118.015 118.700 -0.040 0.000 2.061 18 N HA -0.207 4.533 4.740 0.000 0.000 0.193 18 N C 1.439 176.780 175.510 -0.283 0.000 1.030 18 N CA 1.693 54.608 53.050 -0.223 0.000 0.856 18 N CB -0.606 37.638 38.487 -0.404 0.000 1.023 18 N HN 0.768 nan 8.380 nan 0.000 0.424 19 W N 0.862 122.191 121.300 0.048 0.000 2.584 19 W HA 0.071 4.731 4.660 0.000 0.000 0.264 19 W C 2.249 178.831 176.519 0.104 0.000 1.264 19 W CA 0.444 57.846 57.345 0.096 0.000 1.306 19 W CB -0.453 29.093 29.460 0.144 0.000 1.110 19 W HN -0.027 nan 8.180 nan 0.000 0.606 20 T N 0.093 114.777 114.554 0.217 0.000 2.812 20 T HA -0.149 4.201 4.350 0.000 0.000 0.264 20 T C 1.893 176.671 174.700 0.129 0.000 1.042 20 T CA 1.417 63.602 62.100 0.141 0.000 1.140 20 T CB -0.507 68.403 68.868 0.070 0.000 0.870 20 T HN -0.133 nan 8.240 nan 0.000 0.445 21 V N 1.715 121.661 119.914 0.053 0.000 2.358 21 V HA -0.094 4.026 4.120 0.000 0.000 0.246 21 V C 2.874 178.954 176.094 -0.024 0.000 1.047 21 V CA 1.568 63.867 62.300 -0.001 0.000 1.035 21 V CB -1.125 30.668 31.823 -0.050 0.000 0.658 21 V HN 0.495 nan 8.190 nan 0.000 0.452 22 A N -0.808 121.994 122.820 -0.031 0.000 1.933 22 A HA -0.275 4.045 4.320 0.000 0.000 0.218 22 A C 2.142 179.768 177.584 0.070 0.000 1.175 22 A CA 1.985 53.992 52.037 -0.051 0.000 0.628 22 A CB -0.791 18.139 19.000 -0.117 0.000 0.814 22 A HN 0.640 nan 8.150 nan 0.000 0.444 23 Y N 1.177 121.523 120.300 0.077 0.000 2.114 23 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 23 Y C 2.609 178.511 175.900 0.003 0.000 1.165 23 Y CA 2.470 60.631 58.100 0.101 0.000 1.148 23 Y CB -0.687 37.820 38.460 0.079 0.000 0.972 23 Y HN 0.296 nan 8.280 nan 0.000 0.504 24 T N 0.018 114.527 114.554 -0.075 0.000 2.896 24 T HA -0.126 4.224 4.350 0.000 0.000 0.263 24 T C 1.830 176.354 174.700 -0.293 0.000 1.050 24 T CA 1.431 63.386 62.100 -0.241 0.000 1.140 24 T CB -0.201 68.608 68.868 -0.098 0.000 0.877 24 T HN 0.269 nan 8.240 nan 0.000 0.457 25 K N 0.832 121.050 120.400 -0.304 0.000 2.097 25 K HA 0.041 4.361 4.320 0.000 0.000 0.206 25 K C 2.034 178.173 176.600 -0.767 0.000 1.049 25 K CA 0.991 56.950 56.287 -0.547 0.000 0.933 25 K CB -0.246 31.895 32.500 -0.599 0.000 0.717 25 K HN 0.266 nan 8.250 nan 0.000 0.442 26 L N -0.166 120.754 121.223 -0.504 0.000 2.201 26 L HA -0.145 4.195 4.340 0.000 0.000 0.212 26 L C 2.049 178.707 176.870 -0.353 0.000 1.105 26 L CA 1.062 55.660 54.840 -0.405 0.000 0.775 26 L CB -0.345 41.664 42.059 -0.082 0.000 0.913 26 L HN 0.283 nan 8.230 nan 0.000 0.440 27 H N -0.903 117.775 119.070 -0.654 0.000 2.357 27 H HA -0.128 4.428 4.556 0.000 0.000 0.301 27 H C 2.229 176.895 175.328 -1.102 0.000 1.082 27 H CA 1.496 56.886 56.048 -1.096 0.000 1.342 27 H CB -0.038 28.813 29.762 -1.518 0.000 1.389 27 H HN 0.225 nan 8.280 nan 0.000 0.511 28 N N 0.339 118.740 118.700 -0.498 0.000 2.043 28 N HA -0.184 4.556 4.740 0.000 0.000 0.193 28 N C 1.484 177.165 175.510 0.284 0.000 1.037 28 N CA 1.361 54.439 53.050 0.046 0.000 0.851 28 N CB -0.221 38.294 38.487 0.046 0.000 1.027 28 N HN 0.170 nan 8.380 nan 0.000 0.422 29 F N 1.013 120.820 119.950 -0.238 0.000 2.186 29 F HA -0.078 4.450 4.527 0.000 0.000 0.299 29 F C 2.565 178.339 175.800 -0.044 0.000 1.090 29 F CA 0.931 58.716 58.000 -0.358 0.000 1.307 29 F CB -1.600 36.745 39.000 -1.092 0.000 1.019 29 F HN 0.334 nan 8.300 nan 0.000 0.489 30 H N -1.013 118.085 119.070 0.046 0.000 2.387 30 H HA -0.204 4.352 4.556 0.000 0.000 0.299 30 H C 1.940 177.467 175.328 0.331 0.000 1.099 30 H CA 2.398 58.545 56.048 0.165 0.000 1.315 30 H CB -0.281 29.399 29.762 -0.136 0.000 1.380 30 H HN 0.069 nan 8.280 nan 0.000 0.513 31 W N -0.540 120.859 121.300 0.165 0.000 2.481 31 W HA -0.000 4.660 4.660 -0.000 0.000 0.293 31 W C 1.432 177.896 176.519 -0.091 0.000 1.201 31 W CA 0.476 57.790 57.345 -0.051 0.000 1.328 31 W CB -1.110 28.231 29.460 -0.199 0.000 1.112 31 W HN 0.276 nan 8.180 nan 0.000 0.546 32 Y N -0.208 120.331 120.300 0.398 0.000 2.482 32 Y HA 0.148 4.698 4.550 0.000 0.000 0.270 32 Y C 1.233 177.261 175.900 0.213 0.000 1.152 32 Y CA -0.242 58.020 58.100 0.269 0.000 1.292 32 Y CB -0.745 37.862 38.460 0.244 0.000 1.070 32 Y HN -0.441 nan 8.280 nan 0.000 0.528 33 V N 2.155 122.291 119.914 0.369 0.000 2.763 33 V HA 0.064 4.184 4.120 0.000 0.000 0.306 33 V C -0.125 176.176 176.094 0.345 0.000 1.059 33 V CA 0.076 62.558 62.300 0.303 0.000 1.138 33 V CB 0.491 32.516 31.823 0.336 0.000 0.940 33 V HN 0.291 nan 8.190 nan 0.000 0.489 34 K N 3.866 124.406 120.400 0.233 0.000 2.469 34 K HA 0.838 5.158 4.320 0.000 0.000 0.268 34 K C -0.172 176.502 176.600 0.123 0.000 1.027 34 K CA -0.307 56.078 56.287 0.164 0.000 0.893 34 K CB 2.107 34.653 32.500 0.077 0.000 1.460 34 K HN 1.232 nan 8.250 nan 0.000 0.449 35 G N 0.519 109.357 108.800 0.063 0.000 2.525 35 G HA2 -0.123 3.837 3.960 0.000 0.000 0.685 35 G HA3 -0.123 3.837 3.960 0.000 0.000 0.685 35 G C -2.230 172.714 174.900 0.073 0.000 1.290 35 G CA -0.712 44.424 45.100 0.061 0.000 0.915 35 G HN 0.418 nan 8.290 nan 0.000 0.548 36 P HA -0.037 nan 4.420 nan 0.000 0.225 36 P C 0.767 178.147 177.300 0.132 0.000 1.148 36 P CA 1.027 64.184 63.100 0.095 0.000 0.779 36 P CB 0.037 31.782 31.700 0.074 0.000 0.780 37 N N -1.068 117.708 118.700 0.128 0.000 2.251 37 N HA 0.036 4.776 4.740 0.000 0.000 0.217 37 N C 1.107 176.647 175.510 0.049 0.000 1.124 37 N CA -0.308 52.816 53.050 0.123 0.000 0.843 37 N CB -0.548 38.047 38.487 0.180 0.000 1.024 37 N HN 0.108 nan 8.380 nan 0.000 0.501 38 F N 1.633 121.519 119.950 -0.107 0.000 2.043 38 F HA -0.269 4.258 4.527 0.000 0.000 0.297 38 F C 1.601 177.269 175.800 -0.220 0.000 1.118 38 F CA 1.713 59.568 58.000 -0.241 0.000 1.202 38 F CB -0.406 38.302 39.000 -0.487 0.000 0.965 38 F HN -0.129 nan 8.300 nan 0.000 0.482 39 F N 0.472 120.395 119.950 -0.045 0.000 2.120 39 F HA -0.224 4.304 4.527 0.000 0.000 0.300 39 F C 2.762 178.452 175.800 -0.184 0.000 1.095 39 F CA 1.713 59.638 58.000 -0.125 0.000 1.249 39 F CB -1.489 37.553 39.000 0.070 0.000 0.995 39 F HN -0.047 nan 8.300 nan 0.000 0.480 40 S N 0.249 115.957 115.700 0.014 0.000 2.345 40 S HA -0.094 4.376 4.470 0.000 0.000 0.220 40 S C 2.180 176.609 174.600 -0.285 0.000 1.031 40 S CA 1.032 59.179 58.200 -0.088 0.000 0.996 40 S CB -0.560 62.612 63.200 -0.046 0.000 0.882 40 S HN 0.250 nan 8.310 nan 0.000 0.445 41 L N 0.871 121.843 121.223 -0.418 0.000 2.093 41 L HA -0.138 4.202 4.340 0.000 0.000 0.208 41 L C 2.578 178.959 176.870 -0.815 0.000 1.085 41 L CA 1.432 55.782 54.840 -0.817 0.000 0.755 41 L CB -0.808 40.789 42.059 -0.770 0.000 0.904 41 L HN 0.503 nan 8.230 nan 0.000 0.435 42 H N 0.095 118.773 119.070 -0.654 0.000 2.353 42 H HA -0.163 4.393 4.556 0.000 0.000 0.298 42 H C 2.133 177.365 175.328 -0.161 0.000 1.103 42 H CA 2.204 57.963 56.048 -0.482 0.000 1.293 42 H CB 0.347 29.512 29.762 -0.995 0.000 1.372 42 H HN 0.137 nan 8.280 nan 0.000 0.501 43 V N 1.087 120.839 119.914 -0.269 0.000 2.407 43 V HA -0.165 3.955 4.120 0.000 0.000 0.245 43 V C 2.602 178.518 176.094 -0.295 0.000 1.041 43 V CA 1.851 64.004 62.300 -0.245 0.000 1.040 43 V CB -0.455 31.297 31.823 -0.118 0.000 0.671 43 V HN 0.244 nan 8.190 nan 0.000 0.455 44 K N 0.662 120.855 120.400 -0.345 0.000 2.063 44 K HA -0.166 4.155 4.320 0.000 0.000 0.208 44 K C 1.740 178.185 176.600 -0.258 0.000 1.048 44 K CA 1.891 57.983 56.287 -0.325 0.000 0.928 44 K CB -0.561 31.694 32.500 -0.410 0.000 0.713 44 K HN 0.332 nan 8.250 nan 0.000 0.442 45 F N 1.229 121.038 119.950 -0.235 0.000 2.234 45 F HA 0.018 4.545 4.527 0.000 0.000 0.299 45 F C 2.306 177.745 175.800 -0.601 0.000 1.087 45 F CA 1.247 59.090 58.000 -0.262 0.000 1.340 45 F CB -0.786 38.142 39.000 -0.119 0.000 1.031 45 F HN 0.317 nan 8.300 nan 0.000 0.500 46 E N 0.559 120.342 120.200 -0.696 0.000 2.072 46 E HA -0.179 4.171 4.350 0.000 0.000 0.190 46 E C 1.910 177.868 176.600 -1.071 0.000 0.982 46 E CA 1.209 56.656 56.400 -1.588 0.000 0.803 46 E CB -0.044 28.971 29.700 -1.141 0.000 0.755 46 E HN 0.458 nan 8.360 nan 0.000 0.453 47 E N 0.487 120.370 120.200 -0.528 0.000 2.118 47 E HA -0.200 4.150 4.350 0.000 0.000 0.195 47 E C 2.259 178.720 176.600 -0.232 0.000 0.992 47 E CA 1.022 57.241 56.400 -0.302 0.000 0.804 47 E CB -0.067 29.528 29.700 -0.175 0.000 0.741 47 E HN 0.355 nan 8.360 nan 0.000 0.458 48 L N 0.500 121.600 121.223 -0.205 0.000 2.056 48 L HA -0.174 4.166 4.340 0.000 0.000 0.207 48 L C 2.652 179.568 176.870 0.076 0.000 1.078 48 L CA 1.092 55.914 54.840 -0.030 0.000 0.749 48 L CB -0.559 41.561 42.059 0.102 0.000 0.901 48 L HN 0.296 nan 8.230 nan 0.000 0.433 49 Y N -1.335 118.947 120.300 -0.029 0.000 2.373 49 Y HA 0.008 4.559 4.550 0.000 0.000 0.293 49 Y C 2.167 178.152 175.900 0.142 0.000 1.129 49 Y CA 0.234 58.351 58.100 0.029 0.000 1.226 49 Y CB -1.237 37.044 38.460 -0.298 0.000 1.000 49 Y HN 0.087 nan 8.280 nan 0.000 0.549 50 N N 1.108 119.910 118.700 0.169 0.000 2.142 50 N HA -0.179 4.561 4.740 0.000 0.000 0.186 50 N C 1.813 177.331 175.510 0.013 0.000 1.023 50 N CA 1.541 54.680 53.050 0.149 0.000 0.852 50 N CB -0.380 38.099 38.487 -0.013 0.000 0.998 50 N HN 0.682 nan 8.380 nan 0.000 0.424 51 E N 0.675 120.826 120.200 -0.082 0.000 2.077 51 E HA -0.092 4.258 4.350 0.000 0.000 0.193 51 E C 1.763 178.077 176.600 -0.478 0.000 0.989 51 E CA 0.939 57.157 56.400 -0.303 0.000 0.800 51 E CB 0.018 29.576 29.700 -0.237 0.000 0.746 51 E HN 0.304 nan 8.360 nan 0.000 0.452 52 A N 0.956 123.722 122.820 -0.090 0.000 1.902 52 A HA -0.217 4.103 4.320 0.000 0.000 0.217 52 A C 2.332 179.959 177.584 0.073 0.000 1.181 52 A CA 2.140 54.244 52.037 0.112 0.000 0.623 52 A CB -0.792 18.574 19.000 0.609 0.000 0.818 52 A HN 0.457 nan 8.150 nan 0.000 0.443 53 S N -0.816 114.938 115.700 0.090 0.000 2.382 53 S HA -0.215 4.255 4.470 0.000 0.000 0.228 53 S C 1.880 176.423 174.600 -0.094 0.000 1.027 53 S CA 1.348 59.515 58.200 -0.054 0.000 0.991 53 S CB -0.431 62.745 63.200 -0.040 0.000 0.823 53 S HN 0.560 nan 8.310 nan 0.000 0.469 54 Q N 0.297 119.998 119.800 -0.164 0.000 2.079 54 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 54 Q C 1.963 177.873 176.000 -0.150 0.000 0.974 54 Q CA 1.404 57.091 55.803 -0.194 0.000 0.840 54 Q CB -0.655 27.908 28.738 -0.291 0.000 0.898 54 Q HN 0.701 nan 8.270 nan 0.000 0.430 55 Y N 0.384 120.570 120.300 -0.190 0.000 2.145 55 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 55 Y C 2.589 178.408 175.900 -0.135 0.000 1.145 55 Y CA 0.306 58.254 58.100 -0.254 0.000 1.148 55 Y CB -1.047 37.067 38.460 -0.577 0.000 0.981 55 Y HN -0.152 nan 8.280 nan 0.000 0.507 56 V N 0.304 120.274 119.914 0.094 0.000 2.282 56 V HA -0.320 3.800 4.120 0.000 0.000 0.249 56 V C 2.090 178.197 176.094 0.020 0.000 1.057 56 V CA 2.357 64.702 62.300 0.075 0.000 1.032 56 V CB -0.647 31.201 31.823 0.042 0.000 0.645 56 V HN 0.313 nan 8.190 nan 0.000 0.447 57 D N -0.517 119.875 120.400 -0.013 0.000 2.097 57 D HA -0.187 4.453 4.640 0.000 0.000 0.197 57 D C 2.254 178.542 176.300 -0.020 0.000 0.984 57 D CA 1.460 55.445 54.000 -0.025 0.000 0.826 57 D CB -0.115 40.660 40.800 -0.042 0.000 0.973 57 D HN 0.550 nan 8.370 nan 0.000 0.460 58 E N -0.574 119.616 120.200 -0.016 0.000 2.038 58 E HA -0.197 4.153 4.350 0.000 0.000 0.195 58 E C 2.029 178.607 176.600 -0.038 0.000 1.000 58 E CA 0.906 57.292 56.400 -0.024 0.000 0.803 58 E CB -0.071 29.625 29.700 -0.007 0.000 0.750 58 E HN 0.211 nan 8.360 nan 0.000 0.448 59 L N 0.812 122.019 121.223 -0.027 0.000 2.093 59 L HA -0.073 4.267 4.340 0.000 0.000 0.208 59 L C 2.474 179.330 176.870 -0.023 0.000 1.085 59 L CA 1.705 56.516 54.840 -0.048 0.000 0.755 59 L CB -0.790 41.264 42.059 -0.008 0.000 0.904 59 L HN 0.200 nan 8.230 nan 0.000 0.435 60 A N -0.620 122.198 122.820 -0.003 0.000 1.902 60 A HA -0.200 4.120 4.320 0.000 0.000 0.217 60 A C 2.204 179.780 177.584 -0.013 0.000 1.181 60 A CA 1.620 53.657 52.037 -0.000 0.000 0.623 60 A CB -0.439 18.561 19.000 0.001 0.000 0.818 60 A HN 0.510 nan 8.150 nan 0.000 0.443 61 E N -1.093 119.094 120.200 -0.022 0.000 2.285 61 E HA -0.136 4.214 4.350 0.000 0.000 0.194 61 E C 2.132 178.712 176.600 -0.032 0.000 0.997 61 E CA 0.761 57.146 56.400 -0.025 0.000 0.845 61 E CB -0.054 29.630 29.700 -0.026 0.000 0.782 61 E HN 0.464 nan 8.360 nan 0.000 0.491 62 R N 1.643 122.115 120.500 -0.046 0.000 2.073 62 R HA -0.028 4.312 4.340 0.000 0.000 0.229 62 R C 1.953 178.227 176.300 -0.043 0.000 1.120 62 R CA 1.029 57.093 56.100 -0.060 0.000 0.967 62 R CB -0.550 29.687 30.300 -0.105 0.000 0.862 62 R HN 0.116 nan 8.270 nan 0.000 0.436 63 I N 0.498 121.050 120.570 -0.031 0.000 2.264 63 I HA -0.311 3.859 4.170 0.000 0.000 0.248 63 I C 1.934 178.045 176.117 -0.010 0.000 1.111 63 I CA 1.336 62.629 61.300 -0.012 0.000 1.382 63 I CB -0.253 37.749 38.000 0.003 0.000 1.060 63 I HN 0.172 nan 8.210 nan 0.000 0.418 64 L N 0.321 121.536 121.223 -0.013 0.000 2.093 64 L HA -0.141 4.199 4.340 0.000 0.000 0.208 64 L C 2.785 179.647 176.870 -0.013 0.000 1.085 64 L CA 1.130 55.964 54.840 -0.011 0.000 0.755 64 L CB -0.669 41.383 42.059 -0.012 0.000 0.904 64 L HN 0.207 nan 8.230 nan 0.000 0.435 65 A N -0.035 122.773 122.820 -0.020 0.000 2.070 65 A HA -0.101 4.219 4.320 0.000 0.000 0.220 65 A C 1.914 179.488 177.584 -0.017 0.000 1.159 65 A CA 1.612 53.637 52.037 -0.020 0.000 0.656 65 A CB -0.592 18.391 19.000 -0.028 0.000 0.800 65 A HN 0.349 nan 8.150 nan 0.000 0.453 66 V N -4.292 115.613 119.914 -0.015 0.000 3.342 66 V HA 0.573 4.693 4.120 0.000 0.000 0.322 66 V C 1.075 177.167 176.094 -0.004 0.000 1.370 66 V CA 0.396 62.690 62.300 -0.010 0.000 1.170 66 V CB -0.856 30.962 31.823 -0.009 0.000 1.101 66 V HN 1.385 nan 8.190 nan 0.000 0.442 67 G N -0.555 108.242 108.800 -0.005 0.000 2.147 67 G HA2 -0.099 3.861 3.960 0.000 0.000 0.244 67 G HA3 -0.099 3.861 3.960 0.000 0.000 0.244 67 G C 0.471 175.372 174.900 0.001 0.000 1.005 67 G CA 0.221 45.320 45.100 -0.002 0.000 0.713 67 G HN 1.387 nan 8.290 nan 0.000 0.515 68 G N -0.915 107.886 108.800 0.002 0.000 2.705 68 G HA2 0.598 4.558 3.960 0.000 0.000 0.299 68 G HA3 0.598 4.558 3.960 0.000 0.000 0.299 68 G C -0.412 174.491 174.900 0.005 0.000 1.315 68 G CA -0.769 44.334 45.100 0.006 0.000 1.045 68 G HN 0.362 nan 8.290 nan 0.000 0.517 69 N N 0.986 119.691 118.700 0.008 0.000 2.476 69 N HA 0.384 5.124 4.740 0.000 0.000 0.257 69 N C -2.835 172.681 175.510 0.011 0.000 0.970 69 N CA -0.988 52.067 53.050 0.007 0.000 0.938 69 N CB 2.329 40.820 38.487 0.007 0.000 1.144 69 N HN 0.166 nan 8.380 nan 0.000 0.500 70 P HA 0.010 nan 4.420 nan 0.000 0.276 70 P C -0.311 176.998 177.300 0.014 0.000 1.230 70 P CA -0.540 62.569 63.100 0.014 0.000 0.776 70 P CB 0.698 32.403 31.700 0.008 0.000 0.888 71 V N 1.101 121.027 119.914 0.021 0.000 2.475 71 V HA 0.300 4.420 4.120 0.000 0.000 0.292 71 V C 1.192 177.294 176.094 0.012 0.000 1.003 71 V CA 0.473 62.784 62.300 0.017 0.000 1.120 71 V CB -0.474 31.362 31.823 0.023 0.000 0.937 71 V HN 0.751 nan 8.190 nan 0.000 0.476 72 G N 3.526 112.329 108.800 0.006 0.000 3.805 72 G HA2 0.500 4.461 3.960 0.000 0.000 0.290 72 G HA3 0.500 4.461 3.960 0.000 0.000 0.290 72 G C 0.352 175.252 174.900 -0.000 0.000 1.077 72 G CA 0.394 45.495 45.100 0.001 0.000 0.852 72 G HN 1.179 nan 8.290 nan 0.000 0.531 73 T N -2.661 111.895 114.554 0.003 0.000 2.916 73 T HA 0.443 4.793 4.350 0.000 0.000 0.305 73 T C 1.115 175.818 174.700 0.005 0.000 1.119 73 T CA -0.725 61.376 62.100 0.003 0.000 1.008 73 T CB 1.668 70.538 68.868 0.004 0.000 1.129 73 T HN -0.127 nan 8.240 nan 0.000 0.480 74 L N 1.157 122.383 121.223 0.005 0.000 2.093 74 L HA -0.041 4.299 4.340 0.000 0.000 0.208 74 L C 2.936 179.810 176.870 0.007 0.000 1.085 74 L CA 1.424 56.269 54.840 0.008 0.000 0.755 74 L CB -1.017 41.048 42.059 0.010 0.000 0.904 74 L HN 0.806 nan 8.230 nan 0.000 0.435 75 T N -0.531 114.027 114.554 0.006 0.000 2.684 75 T HA -0.217 4.133 4.350 0.000 0.000 0.267 75 T C 1.749 176.451 174.700 0.005 0.000 1.036 75 T CA 1.573 63.676 62.100 0.005 0.000 1.148 75 T CB -0.177 68.694 68.868 0.005 0.000 0.863 75 T HN 0.410 nan 8.240 nan 0.000 0.436 76 E N 0.010 120.214 120.200 0.006 0.000 2.072 76 E HA -0.100 4.250 4.350 0.000 0.000 0.191 76 E C 2.554 179.158 176.600 0.007 0.000 0.985 76 E CA 1.129 57.532 56.400 0.006 0.000 0.801 76 E CB -0.265 29.440 29.700 0.008 0.000 0.750 76 E HN 0.461 nan 8.360 nan 0.000 0.452 77 C N 0.763 120.068 119.300 0.009 0.000 2.413 77 C HA -0.124 4.336 4.460 0.000 0.000 0.276 77 C C 2.574 177.564 174.990 -0.000 0.000 1.248 77 C CA 0.497 59.520 59.018 0.009 0.000 1.742 77 C CB -0.914 26.835 27.740 0.015 0.000 2.017 77 C HN 0.409 nan 8.230 nan 0.000 0.481 78 L N 0.575 121.797 121.223 -0.001 0.000 2.191 78 L HA -0.169 4.171 4.340 0.000 0.000 0.212 78 L C 2.568 179.433 176.870 -0.008 0.000 1.103 78 L CA 1.488 56.325 54.840 -0.006 0.000 0.769 78 L CB -0.655 41.403 42.059 -0.003 0.000 0.908 78 L HN 0.518 nan 8.230 nan 0.000 0.438 79 E N -0.417 119.781 120.200 -0.004 0.000 2.112 79 E HA -0.192 4.158 4.350 0.000 0.000 0.190 79 E C 2.078 178.674 176.600 -0.007 0.000 0.979 79 E CA 0.876 57.274 56.400 -0.004 0.000 0.814 79 E CB -0.001 29.699 29.700 -0.001 0.000 0.762 79 E HN 0.600 nan 8.360 nan 0.000 0.460 80 Q N 0.558 120.354 119.800 -0.006 0.000 2.339 80 Q HA 0.079 4.419 4.340 0.000 0.000 0.205 80 Q C 0.961 176.949 176.000 -0.020 0.000 0.925 80 Q CA -0.021 55.777 55.803 -0.008 0.000 0.898 80 Q CB 0.420 29.159 28.738 0.001 0.000 1.013 80 Q HN -0.053 nan 8.270 nan 0.000 0.504 81 S N 1.235 116.919 115.700 -0.027 0.000 2.537 81 S HA 0.036 4.506 4.470 0.000 0.000 0.286 81 S C 1.050 175.616 174.600 -0.058 0.000 1.299 81 S CA -0.337 57.832 58.200 -0.051 0.000 1.067 81 S CB 0.345 63.509 63.200 -0.059 0.000 0.864 81 S HN 0.403 nan 8.310 nan 0.000 0.494 82 I N 3.213 123.737 120.570 -0.077 0.000 3.578 82 I HA 0.321 4.491 4.170 0.000 0.000 0.295 82 I C -0.155 175.916 176.117 -0.077 0.000 1.280 82 I CA -0.203 61.057 61.300 -0.066 0.000 1.347 82 I CB 0.102 38.064 38.000 -0.064 0.000 1.051 82 I HN 0.236 nan 8.210 nan 0.000 0.460 83 V N 3.882 123.728 119.914 -0.113 0.000 2.406 83 V HA 0.294 4.414 4.120 0.000 0.000 0.272 83 V C 0.249 176.291 176.094 -0.086 0.000 1.043 83 V CA -0.431 61.794 62.300 -0.123 0.000 0.915 83 V CB 0.841 32.539 31.823 -0.208 0.000 0.988 83 V HN 0.182 nan 8.190 nan 0.000 0.466 84 K N 3.522 123.888 120.400 -0.057 0.000 2.087 84 K HA 0.460 4.780 4.320 0.000 0.000 0.255 84 K C 0.265 176.838 176.600 -0.045 0.000 0.988 84 K CA -0.550 55.717 56.287 -0.034 0.000 0.915 84 K CB 1.154 33.653 32.500 -0.002 0.000 1.043 84 K HN 0.634 nan 8.250 nan 0.000 0.457 85 E N 0.606 120.789 120.200 -0.029 0.000 2.408 85 E HA 0.155 4.506 4.350 0.000 0.000 0.259 85 E C -0.211 176.396 176.600 0.010 0.000 1.110 85 E CA -0.285 56.093 56.400 -0.037 0.000 0.929 85 E CB 0.617 30.310 29.700 -0.012 0.000 0.971 85 E HN 0.574 nan 8.360 nan 0.000 0.438 86 A N 1.382 124.194 122.820 -0.012 0.000 2.498 86 A HA 0.365 4.685 4.320 0.000 0.000 0.239 86 A C 0.255 178.011 177.584 0.286 0.000 1.068 86 A CA 0.354 52.483 52.037 0.153 0.000 0.766 86 A CB 0.299 19.331 19.000 0.054 0.000 1.003 86 A HN 0.654 nan 8.150 nan 0.000 0.497 87 A N 2.650 125.774 122.820 0.506 0.000 2.301 87 A HA 0.608 4.928 4.320 0.000 0.000 0.287 87 A C 0.299 177.958 177.584 0.127 0.000 1.274 87 A CA -0.463 51.664 52.037 0.149 0.000 0.865 87 A CB 0.186 19.107 19.000 -0.131 0.000 1.324 87 A HN 0.717 nan 8.150 nan 0.000 0.508 88 K N 0.072 120.424 120.400 -0.080 0.000 2.205 88 K HA 0.412 4.733 4.320 0.000 0.000 0.279 88 K C 0.452 176.962 176.600 -0.149 0.000 1.027 88 K CA 0.564 56.797 56.287 -0.089 0.000 0.932 88 K CB 0.553 33.001 32.500 -0.087 0.000 1.032 88 K HN 1.474 nan 8.250 nan 0.000 0.466 89 G N 3.212 111.966 108.800 -0.077 0.000 2.220 89 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 89 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 89 G C -0.711 174.171 174.900 -0.030 0.000 0.791 89 G CA 0.268 45.346 45.100 -0.037 0.000 1.197 89 G HN 0.393 nan 8.290 nan 0.000 0.336 90 Y N 0.751 120.992 120.300 -0.099 0.000 2.374 90 Y HA 0.621 5.171 4.550 0.000 0.000 0.322 90 Y C 1.206 177.043 175.900 -0.104 0.000 1.275 90 Y CA -0.451 57.572 58.100 -0.128 0.000 1.307 90 Y CB 1.396 39.698 38.460 -0.264 0.000 1.282 90 Y HN 0.645 nan 8.280 nan 0.000 0.509 91 S N 0.018 115.768 115.700 0.083 0.000 2.693 91 S HA 0.599 5.069 4.470 0.000 0.000 0.276 91 S C 1.034 175.646 174.600 0.019 0.000 1.192 91 S CA -0.334 57.894 58.200 0.047 0.000 0.994 91 S CB 1.371 64.592 63.200 0.035 0.000 1.012 91 S HN 0.839 nan 8.310 nan 0.000 0.550 92 A N 0.472 123.316 122.820 0.040 0.000 1.908 92 A HA -0.125 4.195 4.320 0.000 0.000 0.218 92 A C 2.107 179.714 177.584 0.039 0.000 1.181 92 A CA 1.844 53.904 52.037 0.038 0.000 0.627 92 A CB -1.317 17.744 19.000 0.103 0.000 0.818 92 A HN 1.023 nan 8.150 nan 0.000 0.445 93 E N -0.294 119.962 120.200 0.093 0.000 2.085 93 E HA -0.281 4.070 4.350 0.000 0.000 0.194 93 E C 2.123 178.749 176.600 0.043 0.000 0.994 93 E CA 1.555 58.026 56.400 0.118 0.000 0.801 93 E CB -0.197 29.554 29.700 0.085 0.000 0.743 93 E HN 0.773 nan 8.360 nan 0.000 0.453 94 Q N -0.405 119.408 119.800 0.022 0.000 2.167 94 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 94 Q C 2.251 178.222 176.000 -0.048 0.000 0.970 94 Q CA 1.457 57.287 55.803 0.045 0.000 0.855 94 Q CB -0.036 28.774 28.738 0.119 0.000 0.911 94 Q HN 0.430 nan 8.270 nan 0.000 0.438 95 M N -0.324 119.096 119.600 -0.299 0.000 2.132 95 M HA -0.153 4.327 4.480 0.000 0.000 0.263 95 M C 2.185 178.223 176.300 -0.436 0.000 1.065 95 M CA 1.137 55.939 55.300 -0.830 0.000 1.122 95 M CB -0.122 31.751 32.600 -1.212 0.000 1.365 95 M HN 0.052 nan 8.290 nan 0.000 0.411 96 V N 0.410 120.165 119.914 -0.265 0.000 2.427 96 V HA -0.215 3.905 4.120 0.000 0.000 0.248 96 V C 1.994 177.947 176.094 -0.235 0.000 1.051 96 V CA 1.743 63.854 62.300 -0.315 0.000 1.048 96 V CB -0.787 30.900 31.823 -0.226 0.000 0.666 96 V HN 0.475 nan 8.190 nan 0.000 0.456 97 E N 0.045 120.194 120.200 -0.084 0.000 2.077 97 E HA -0.279 4.071 4.350 0.000 0.000 0.193 97 E C 2.245 178.836 176.600 -0.014 0.000 0.989 97 E CA 1.495 57.886 56.400 -0.014 0.000 0.800 97 E CB -0.090 29.628 29.700 0.029 0.000 0.746 97 E HN 0.706 nan 8.360 nan 0.000 0.452 98 E N 0.887 121.080 120.200 -0.012 0.000 2.072 98 E HA -0.155 4.195 4.350 0.000 0.000 0.191 98 E C 2.124 178.726 176.600 0.003 0.000 0.985 98 E CA 0.556 56.986 56.400 0.049 0.000 0.801 98 E CB 0.052 29.841 29.700 0.149 0.000 0.750 98 E HN 0.184 nan 8.360 nan 0.000 0.452 99 L N 0.371 121.520 121.223 -0.123 0.000 2.083 99 L HA -0.155 4.185 4.340 0.000 0.000 0.209 99 L C 2.738 179.503 176.870 -0.175 0.000 1.083 99 L CA 1.112 55.805 54.840 -0.246 0.000 0.752 99 L CB -0.448 41.206 42.059 -0.675 0.000 0.899 99 L HN 0.194 nan 8.230 nan 0.000 0.433 100 S N -0.454 115.150 115.700 -0.160 0.000 2.368 100 S HA -0.268 4.202 4.470 0.000 0.000 0.225 100 S C 1.966 176.687 174.600 0.202 0.000 1.030 100 S CA 1.638 59.919 58.200 0.136 0.000 0.999 100 S CB -0.045 63.240 63.200 0.141 0.000 0.844 100 S HN 0.377 nan 8.310 nan 0.000 0.459 101 Q N 1.258 121.134 119.800 0.127 0.000 2.079 101 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 101 Q C 1.537 177.628 176.000 0.152 0.000 0.974 101 Q CA 2.054 57.934 55.803 0.127 0.000 0.840 101 Q CB -0.568 28.221 28.738 0.086 0.000 0.898 101 Q HN 0.490 nan 8.270 nan 0.000 0.430 102 D N -0.788 119.714 120.400 0.170 0.000 2.117 102 D HA -0.142 4.498 4.640 0.000 0.000 0.197 102 D C 1.459 177.915 176.300 0.261 0.000 0.987 102 D CA 0.960 55.058 54.000 0.164 0.000 0.829 102 D CB -0.228 40.662 40.800 0.150 0.000 0.961 102 D HN 0.261 nan 8.370 nan 0.000 0.460 103 F N 1.154 121.168 119.950 0.107 0.000 2.186 103 F HA -0.097 4.430 4.527 0.000 0.000 0.299 103 F C 2.640 178.528 175.800 0.146 0.000 1.090 103 F CA 0.812 58.923 58.000 0.185 0.000 1.307 103 F CB -0.979 38.230 39.000 0.348 0.000 1.019 103 F HN -0.091 nan 8.300 nan 0.000 0.489 104 T N -0.038 114.701 114.554 0.309 0.000 2.777 104 T HA -0.152 4.198 4.350 0.000 0.000 0.266 104 T C 1.836 176.604 174.700 0.114 0.000 1.040 104 T CA 1.455 63.670 62.100 0.192 0.000 1.141 104 T CB -0.260 68.704 68.868 0.160 0.000 0.868 104 T HN 0.142 nan 8.240 nan 0.000 0.444 105 N N 1.320 120.074 118.700 0.090 0.000 2.120 105 N HA -0.015 4.725 4.740 0.000 0.000 0.188 105 N C 1.810 177.320 175.510 -0.001 0.000 1.024 105 N CA 0.809 53.879 53.050 0.032 0.000 0.852 105 N CB -0.377 38.118 38.487 0.013 0.000 1.003 105 N HN 0.270 nan 8.380 nan 0.000 0.424 106 I N 0.605 121.165 120.570 -0.018 0.000 2.226 106 I HA -0.151 4.019 4.170 0.000 0.000 0.245 106 I C 2.408 178.516 176.117 -0.014 0.000 1.100 106 I CA 0.934 62.198 61.300 -0.060 0.000 1.374 106 I CB -1.306 36.604 38.000 -0.150 0.000 1.057 106 I HN 0.096 nan 8.210 nan 0.000 0.413 107 S N 0.480 116.197 115.700 0.029 0.000 2.382 107 S HA -0.247 4.223 4.470 0.000 0.000 0.228 107 S C 2.126 176.732 174.600 0.010 0.000 1.027 107 S CA 1.706 59.929 58.200 0.038 0.000 0.991 107 S CB -0.119 63.133 63.200 0.086 0.000 0.823 107 S HN 0.404 nan 8.310 nan 0.000 0.469 108 K N 0.305 120.711 120.400 0.011 0.000 2.057 108 K HA -0.074 4.246 4.320 0.000 0.000 0.206 108 K C 2.400 178.976 176.600 -0.040 0.000 1.050 108 K CA 1.402 57.685 56.287 -0.006 0.000 0.935 108 K CB -0.213 32.289 32.500 0.005 0.000 0.715 108 K HN 0.449 nan 8.250 nan 0.000 0.439 109 Q N 0.374 120.141 119.800 -0.054 0.000 2.084 109 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 109 Q C 2.205 178.112 176.000 -0.155 0.000 0.978 109 Q CA 1.395 57.142 55.803 -0.094 0.000 0.844 109 Q CB -0.049 28.633 28.738 -0.094 0.000 0.898 109 Q HN 0.364 nan 8.270 nan 0.000 0.426 110 L N 0.375 121.516 121.223 -0.137 0.000 2.131 110 L HA -0.201 4.139 4.340 0.000 0.000 0.210 110 L C 2.393 179.163 176.870 -0.166 0.000 1.092 110 L CA 0.929 55.651 54.840 -0.196 0.000 0.759 110 L CB -0.288 41.725 42.059 -0.077 0.000 0.903 110 L HN 0.213 nan 8.230 nan 0.000 0.435 111 E N 0.835 120.981 120.200 -0.090 0.000 2.085 111 E HA -0.269 4.081 4.350 0.000 0.000 0.194 111 E C 1.854 178.404 176.600 -0.083 0.000 0.994 111 E CA 1.784 58.148 56.400 -0.060 0.000 0.801 111 E CB -0.123 29.559 29.700 -0.031 0.000 0.743 111 E HN 0.346 nan 8.360 nan 0.000 0.453 112 N N -0.305 118.332 118.700 -0.105 0.000 2.106 112 N HA -0.089 4.651 4.740 0.000 0.000 0.188 112 N C 1.595 177.009 175.510 -0.159 0.000 1.029 112 N CA 1.824 54.810 53.050 -0.105 0.000 0.848 112 N CB -0.479 37.951 38.487 -0.095 0.000 1.007 112 N HN 0.226 nan 8.380 nan 0.000 0.423 113 A N 0.468 123.109 122.820 -0.299 0.000 1.940 113 A HA -0.088 4.232 4.320 0.000 0.000 0.219 113 A C 2.307 179.698 177.584 -0.323 0.000 1.176 113 A CA 1.203 52.928 52.037 -0.520 0.000 0.631 113 A CB -0.820 17.433 19.000 -1.245 0.000 0.814 113 A HN 0.422 nan 8.150 nan 0.000 0.446 114 I N -0.464 119.991 120.570 -0.191 0.000 2.226 114 I HA -0.258 3.912 4.170 0.000 0.000 0.245 114 I C 2.478 178.614 176.117 0.031 0.000 1.100 114 I CA 1.631 62.948 61.300 0.027 0.000 1.374 114 I CB -0.367 37.650 38.000 0.029 0.000 1.057 114 I HN 0.427 nan 8.210 nan 0.000 0.413 115 E N 0.529 120.721 120.200 -0.014 0.000 2.106 115 E HA -0.172 4.178 4.350 0.000 0.000 0.192 115 E C 2.269 178.873 176.600 0.007 0.000 0.984 115 E CA 0.972 57.371 56.400 -0.002 0.000 0.806 115 E CB 0.069 29.760 29.700 -0.015 0.000 0.750 115 E HN 0.373 nan 8.360 nan 0.000 0.458 116 I N 1.271 121.837 120.570 -0.007 0.000 2.179 116 I HA -0.217 3.953 4.170 0.000 0.000 0.242 116 I C 2.508 178.655 176.117 0.050 0.000 1.088 116 I CA 1.110 62.416 61.300 0.010 0.000 1.357 116 I CB -1.241 36.752 38.000 -0.011 0.000 1.051 116 I HN 0.032 nan 8.210 nan 0.000 0.409 117 A N 0.894 123.773 122.820 0.099 0.000 1.877 117 A HA -0.096 4.224 4.320 0.000 0.000 0.216 117 A C 2.499 180.132 177.584 0.081 0.000 1.186 117 A CA 1.861 53.981 52.037 0.138 0.000 0.620 117 A CB -1.341 17.819 19.000 0.267 0.000 0.822 117 A HN 0.424 nan 8.150 nan 0.000 0.443 118 G N -0.042 108.799 108.800 0.069 0.000 2.418 118 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 118 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 118 G C 1.470 176.388 174.900 0.030 0.000 1.158 118 G CA 1.354 46.480 45.100 0.043 0.000 0.771 118 G HN 0.637 nan 8.290 nan 0.000 0.545 119 N N 0.994 119.710 118.700 0.027 0.000 2.223 119 N HA 0.023 4.763 4.740 0.000 0.000 0.185 119 N C 2.077 177.599 175.510 0.020 0.000 1.016 119 N CA 1.414 54.475 53.050 0.019 0.000 0.863 119 N CB -0.274 38.221 38.487 0.014 0.000 0.983 119 N HN 0.224 nan 8.380 nan 0.000 0.429 120 A N -0.965 121.872 122.820 0.027 0.000 2.238 120 A HA 0.382 4.702 4.320 0.000 0.000 0.208 120 A C 1.532 179.129 177.584 0.021 0.000 1.177 120 A CA 0.636 52.688 52.037 0.025 0.000 0.804 120 A CB -0.733 18.287 19.000 0.033 0.000 0.823 120 A HN 0.485 nan 8.150 nan 0.000 0.482 121 G N -0.315 108.498 108.800 0.021 0.000 2.148 121 G HA2 -0.261 3.700 3.960 0.000 0.000 0.254 121 G HA3 -0.261 3.700 3.960 0.000 0.000 0.254 121 G C 0.049 174.958 174.900 0.014 0.000 0.981 121 G CA 0.399 45.508 45.100 0.015 0.000 0.670 121 G HN 0.559 nan 8.290 nan 0.000 0.528 122 D N 0.889 121.302 120.400 0.022 0.000 2.522 122 D HA 0.319 4.959 4.640 0.000 0.000 0.218 122 D C 1.162 177.470 176.300 0.013 0.000 1.149 122 D CA -0.440 53.568 54.000 0.014 0.000 0.981 122 D CB -0.052 40.762 40.800 0.023 0.000 1.041 122 D HN 0.287 nan 8.370 nan 0.000 0.518 123 D N 1.724 122.126 120.400 0.004 0.000 2.269 123 D HA -0.095 4.545 4.640 0.000 0.000 0.208 123 D C 1.984 178.273 176.300 -0.019 0.000 0.963 123 D CA 0.457 54.459 54.000 0.002 0.000 0.864 123 D CB 0.797 41.598 40.800 0.001 0.000 0.936 123 D HN 0.282 nan 8.370 nan 0.000 0.505 124 V N 0.990 120.882 119.914 -0.036 0.000 2.283 124 V HA -0.190 3.930 4.120 0.000 0.000 0.243 124 V C 2.534 178.559 176.094 -0.115 0.000 1.039 124 V CA 1.478 63.741 62.300 -0.062 0.000 1.016 124 V CB -0.458 31.329 31.823 -0.060 0.000 0.650 124 V HN 0.128 nan 8.190 nan 0.000 0.449 125 S N -0.720 114.896 115.700 -0.140 0.000 2.382 125 S HA -0.247 4.223 4.470 0.000 0.000 0.228 125 S C 1.981 176.392 174.600 -0.315 0.000 1.027 125 S CA 1.694 59.709 58.200 -0.309 0.000 0.991 125 S CB -0.296 62.765 63.200 -0.232 0.000 0.823 125 S HN 0.705 nan 8.310 nan 0.000 0.469 126 E N 0.974 121.154 120.200 -0.033 0.000 2.085 126 E HA -0.249 4.101 4.350 0.000 0.000 0.194 126 E C 1.708 178.340 176.600 0.053 0.000 0.994 126 E CA 1.467 57.938 56.400 0.118 0.000 0.801 126 E CB -0.161 29.595 29.700 0.093 0.000 0.743 126 E HN 0.423 nan 8.360 nan 0.000 0.453 127 D N -0.354 120.034 120.400 -0.020 0.000 2.144 127 D HA -0.156 4.484 4.640 0.000 0.000 0.199 127 D C 2.060 178.329 176.300 -0.052 0.000 0.984 127 D CA 1.299 55.285 54.000 -0.024 0.000 0.834 127 D CB 0.024 40.803 40.800 -0.034 0.000 0.955 127 D HN 0.209 nan 8.370 nan 0.000 0.465 128 M N -0.928 118.584 119.600 -0.146 0.000 2.132 128 M HA -0.086 4.394 4.480 0.000 0.000 0.263 128 M C 1.619 177.829 176.300 -0.150 0.000 1.065 128 M CA 0.897 56.081 55.300 -0.193 0.000 1.122 128 M CB -0.200 32.203 32.600 -0.329 0.000 1.365 128 M HN 0.058 nan 8.290 nan 0.000 0.411 129 F N 0.411 120.327 119.950 -0.058 0.000 2.186 129 F HA -0.182 4.345 4.527 0.000 0.000 0.299 129 F C 2.240 177.999 175.800 -0.068 0.000 1.090 129 F CA 0.890 58.846 58.000 -0.072 0.000 1.307 129 F CB -0.793 38.181 39.000 -0.043 0.000 1.019 129 F HN 0.054 nan 8.300 nan 0.000 0.489 130 I N -0.036 120.617 120.570 0.138 0.000 2.226 130 I HA -0.185 3.985 4.170 0.000 0.000 0.245 130 I C 2.754 178.891 176.117 0.033 0.000 1.100 130 I CA 1.592 62.934 61.300 0.069 0.000 1.374 130 I CB -2.040 35.988 38.000 0.047 0.000 1.057 130 I HN 0.162 nan 8.210 nan 0.000 0.413 131 G N 0.497 109.307 108.800 0.016 0.000 2.440 131 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 131 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 131 G C 1.792 176.699 174.900 0.010 0.000 1.154 131 G CA 0.890 45.999 45.100 0.016 0.000 0.767 131 G HN 0.329 nan 8.290 nan 0.000 0.552 132 M N -0.143 119.410 119.600 -0.078 0.000 2.086 132 M HA -0.077 4.404 4.480 0.000 0.000 0.261 132 M C 2.657 178.894 176.300 -0.105 0.000 1.067 132 M CA 2.011 57.139 55.300 -0.286 0.000 1.116 132 M CB -0.194 32.076 32.600 -0.550 0.000 1.348 132 M HN 0.363 nan 8.290 nan 0.000 0.407 133 Q N -0.663 119.124 119.800 -0.022 0.000 2.124 133 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 133 Q C 1.565 177.591 176.000 0.043 0.000 0.977 133 Q CA 2.244 58.061 55.803 0.023 0.000 0.850 133 Q CB -0.042 28.715 28.738 0.032 0.000 0.901 133 Q HN 0.562 nan 8.270 nan 0.000 0.429 134 T N -0.311 114.262 114.554 0.032 0.000 2.684 134 T HA -0.178 4.172 4.350 0.000 0.000 0.267 134 T C 1.853 176.573 174.700 0.033 0.000 1.036 134 T CA 1.528 63.646 62.100 0.029 0.000 1.148 134 T CB -0.391 68.488 68.868 0.017 0.000 0.863 134 T HN 0.269 nan 8.240 nan 0.000 0.436 135 S N 0.122 115.854 115.700 0.054 0.000 2.371 135 S HA -0.078 4.392 4.470 0.000 0.000 0.224 135 S C 2.190 176.877 174.600 0.144 0.000 1.029 135 S CA 0.911 59.137 58.200 0.042 0.000 0.978 135 S CB -0.508 62.796 63.200 0.174 0.000 0.833 135 S HN 0.273 nan 8.310 nan 0.000 0.466 136 V N 2.353 122.399 119.914 0.221 0.000 2.287 136 V HA -0.172 3.948 4.120 0.000 0.000 0.248 136 V C 2.274 178.593 176.094 0.376 0.000 1.053 136 V CA 2.310 64.802 62.300 0.320 0.000 1.027 136 V CB -0.778 31.110 31.823 0.108 0.000 0.646 136 V HN 0.475 nan 8.190 nan 0.000 0.447 137 D N -0.431 120.097 120.400 0.213 0.000 2.144 137 D HA -0.169 4.471 4.640 0.000 0.000 0.199 137 D C 2.154 178.570 176.300 0.193 0.000 0.984 137 D CA 1.312 55.429 54.000 0.195 0.000 0.834 137 D CB -0.212 40.659 40.800 0.118 0.000 0.955 137 D HN 0.422 nan 8.370 nan 0.000 0.465 138 K N -0.104 120.367 120.400 0.118 0.000 2.026 138 K HA -0.164 4.156 4.320 0.000 0.000 0.208 138 K C 2.053 178.699 176.600 0.078 0.000 1.048 138 K CA 1.072 57.429 56.287 0.116 0.000 0.929 138 K CB 0.033 32.511 32.500 -0.037 0.000 0.713 138 K HN 0.193 nan 8.250 nan 0.000 0.439 139 H N 0.199 119.290 119.070 0.035 0.000 2.387 139 H HA -0.099 4.457 4.556 0.000 0.000 0.299 139 H C 2.058 176.903 175.328 -0.806 0.000 1.090 139 H CA 1.300 57.114 56.048 -0.390 0.000 1.332 139 H CB -0.329 29.314 29.762 -0.198 0.000 1.386 139 H HN 0.300 nan 8.280 nan 0.000 0.516 140 N N 0.577 119.234 118.700 -0.072 0.000 2.166 140 N HA -0.149 4.591 4.740 0.000 0.000 0.186 140 N C 1.925 177.485 175.510 0.083 0.000 1.019 140 N CA 1.074 54.162 53.050 0.064 0.000 0.856 140 N CB -0.439 38.253 38.487 0.342 0.000 0.993 140 N HN 0.400 nan 8.380 nan 0.000 0.426 141 W N 1.195 122.484 121.300 -0.018 0.000 2.358 141 W HA -0.067 4.593 4.660 0.000 0.000 0.303 141 W C 1.995 178.516 176.519 0.003 0.000 1.208 141 W CA 1.414 58.765 57.345 0.010 0.000 1.274 141 W CB -0.518 28.941 29.460 -0.003 0.000 1.138 141 W HN 0.011 nan 8.180 nan 0.000 0.515 142 M N -0.458 118.762 119.600 -0.634 0.000 2.132 142 M HA -0.157 4.323 4.480 0.000 0.000 0.263 142 M C 2.041 178.170 176.300 -0.285 0.000 1.065 142 M CA 1.564 56.395 55.300 -0.781 0.000 1.122 142 M CB -0.953 31.289 32.600 -0.597 0.000 1.365 142 M HN -0.081 nan 8.290 nan 0.000 0.411 143 F N 1.150 121.012 119.950 -0.146 0.000 2.102 143 F HA -0.172 4.355 4.527 0.000 0.000 0.298 143 F C 2.330 178.134 175.800 0.006 0.000 1.105 143 F CA 1.274 59.229 58.000 -0.076 0.000 1.239 143 F CB -1.152 37.792 39.000 -0.093 0.000 0.991 143 F HN 0.081 nan 8.300 nan 0.000 0.474 144 K N -0.177 120.337 120.400 0.190 0.000 2.097 144 K HA -0.104 4.216 4.320 0.000 0.000 0.206 144 K C 2.226 178.872 176.600 0.078 0.000 1.049 144 K CA 1.541 57.913 56.287 0.142 0.000 0.933 144 K CB -0.402 32.190 32.500 0.155 0.000 0.717 144 K HN 0.098 nan 8.250 nan 0.000 0.442 145 S N 0.530 116.210 115.700 -0.033 0.000 2.368 145 S HA -0.169 4.301 4.470 0.000 0.000 0.224 145 S C 1.726 176.323 174.600 -0.004 0.000 1.029 145 S CA 1.018 59.181 58.200 -0.062 0.000 0.988 145 S CB -0.353 62.686 63.200 -0.267 0.000 0.838 145 S HN 0.361 nan 8.310 nan 0.000 0.462 146 Y N 2.191 122.442 120.300 -0.082 0.000 2.165 146 Y HA -0.040 4.510 4.550 0.000 0.000 0.286 146 Y C 1.597 177.488 175.900 -0.015 0.000 1.155 146 Y CA 1.331 59.405 58.100 -0.043 0.000 1.164 146 Y CB -0.304 38.146 38.460 -0.016 0.000 0.978 146 Y HN 0.137 nan 8.280 nan 0.000 0.513 147 L N 0.086 121.373 121.223 0.106 0.000 2.610 147 L HA 0.051 4.391 4.340 0.000 0.000 0.232 147 L C 0.527 177.380 176.870 -0.028 0.000 1.149 147 L CA 0.373 55.231 54.840 0.030 0.000 0.872 147 L CB -0.762 41.372 42.059 0.124 0.000 0.992 147 L HN 0.184 nan 8.230 nan 0.000 0.447 148 S N 0.000 115.676 115.700 -0.040 0.000 2.498 148 S HA 0.000 4.470 4.470 0.000 0.000 0.327 148 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 148 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517