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 2eim_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.595 174.600 -0.009 0.000 1.055 4 S CA 0.000 58.108 58.200 -0.152 0.000 1.107 4 S CB 0.000 63.103 63.200 -0.162 0.000 0.593 5 V N 4.155 124.059 119.914 -0.016 0.000 2.350 5 V HA 0.573 4.693 4.120 -0.000 0.000 0.276 5 V C -0.172 175.932 176.094 0.016 0.000 1.028 5 V CA -0.443 61.863 62.300 0.010 0.000 0.860 5 V CB 1.147 32.971 31.823 0.001 0.000 0.990 5 V HN 0.353 nan 8.190 nan 0.000 0.453 6 V N 5.222 125.158 119.914 0.037 0.000 2.743 6 V HA 0.541 4.661 4.120 -0.000 0.000 0.301 6 V C 0.098 176.213 176.094 0.034 0.000 1.057 6 V CA -0.943 61.381 62.300 0.040 0.000 1.006 6 V CB 1.447 33.307 31.823 0.062 0.000 1.024 6 V HN 0.802 nan 8.190 nan 0.000 0.473 7 K N 1.228 121.647 120.400 0.032 0.000 2.385 7 K HA 0.480 4.800 4.320 -0.000 0.000 0.248 7 K C 0.841 177.474 176.600 0.055 0.000 0.955 7 K CA -0.691 55.616 56.287 0.034 0.000 0.816 7 K CB 2.029 34.541 32.500 0.020 0.000 1.250 7 K HN 0.531 nan 8.250 nan 0.000 0.434 8 S N 1.620 117.361 115.700 0.067 0.000 2.359 8 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 8 S C 1.342 176.062 174.600 0.200 0.000 1.039 8 S CA 1.835 60.101 58.200 0.110 0.000 1.042 8 S CB -0.168 63.083 63.200 0.085 0.000 0.915 8 S HN 0.768 nan 8.310 nan 0.000 0.439 9 E N 1.122 121.404 120.200 0.138 0.000 2.485 9 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 9 E C -0.181 176.338 176.600 -0.136 0.000 1.098 9 E CA 0.446 56.907 56.400 0.102 0.000 0.878 9 E CB -0.342 29.394 29.700 0.060 0.000 0.939 9 E HN 0.324 nan 8.360 nan 0.000 0.503 10 D N 0.347 120.707 120.400 -0.067 0.000 2.349 10 D HA -0.006 4.634 4.640 -0.000 0.000 0.214 10 D C 1.319 177.538 176.300 -0.134 0.000 1.063 10 D CA -0.033 53.895 54.000 -0.119 0.000 0.847 10 D CB -0.261 40.520 40.800 -0.032 0.000 0.933 10 D HN 0.387 nan 8.370 nan 0.000 0.513 11 Y N 0.472 120.777 120.300 0.009 0.000 2.241 11 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 11 Y C 2.002 177.906 175.900 0.006 0.000 1.166 11 Y CA 1.252 59.356 58.100 0.007 0.000 1.203 11 Y CB -0.931 37.530 38.460 0.002 0.000 0.977 11 Y HN -0.058 nan 8.280 nan 0.000 0.529 12 A N 0.935 123.390 122.820 -0.608 0.000 2.167 12 A HA 0.222 4.542 4.320 -0.000 0.000 0.214 12 A C 0.830 178.334 177.584 -0.133 0.000 1.151 12 A CA 0.126 51.981 52.037 -0.303 0.000 0.735 12 A CB -0.630 18.090 19.000 -0.466 0.000 0.802 12 A HN 0.420 nan 8.150 nan 0.000 0.467 13 L N 0.105 121.254 121.223 -0.123 0.000 2.344 13 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 13 L C -2.306 174.560 176.870 -0.006 0.000 1.035 13 L CA -2.361 52.446 54.840 -0.055 0.000 0.807 13 L CB 1.142 43.164 42.059 -0.060 0.000 1.237 13 L HN -0.029 nan 8.230 nan 0.000 0.442 14 P HA 0.058 nan 4.420 nan 0.000 0.266 14 P C -1.007 176.330 177.300 0.061 0.000 1.193 14 P CA -0.004 63.122 63.100 0.044 0.000 0.770 14 P CB 0.676 32.407 31.700 0.052 0.000 0.836 15 S N 1.006 116.756 115.700 0.083 0.000 2.697 15 S HA 0.496 4.966 4.470 -0.000 0.000 0.289 15 S C -1.419 173.278 174.600 0.163 0.000 1.149 15 S CA -0.823 57.446 58.200 0.115 0.000 0.850 15 S CB 0.756 64.010 63.200 0.090 0.000 1.151 15 S HN 0.325 nan 8.310 nan 0.000 0.491 16 Y N 1.700 122.046 120.300 0.078 0.000 2.316 16 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 16 Y C -0.389 175.565 175.900 0.090 0.000 1.083 16 Y CA -0.428 57.732 58.100 0.100 0.000 1.206 16 Y CB 0.816 39.341 38.460 0.109 0.000 1.195 16 Y HN 0.748 nan 8.280 nan 0.000 0.497 17 V N 2.581 122.134 119.914 -0.601 0.000 2.760 17 V HA 0.463 4.583 4.120 -0.000 0.000 0.309 17 V C -1.246 174.532 176.094 -0.526 0.000 1.077 17 V CA -1.054 60.995 62.300 -0.417 0.000 0.910 17 V CB 2.042 33.763 31.823 -0.171 0.000 1.008 17 V HN 0.637 nan 8.190 nan 0.000 0.424 18 D N 3.988 124.166 120.400 -0.369 0.000 2.428 18 D HA 0.518 5.158 4.640 -0.000 0.000 0.221 18 D C -0.206 175.957 176.300 -0.229 0.000 1.123 18 D CA 0.049 53.888 54.000 -0.270 0.000 0.869 18 D CB 0.928 41.633 40.800 -0.159 0.000 1.032 18 D HN 0.578 nan 8.370 nan 0.000 0.506 19 R N 2.016 122.381 120.500 -0.224 0.000 2.533 19 R HA 0.288 4.628 4.340 -0.000 0.000 0.288 19 R C 1.080 177.219 176.300 -0.269 0.000 1.039 19 R CA -0.677 55.301 56.100 -0.202 0.000 0.909 19 R CB 2.090 32.348 30.300 -0.069 0.000 1.195 19 R HN 0.165 nan 8.270 nan 0.000 0.438 20 R N 0.799 121.079 120.500 -0.367 0.000 2.153 20 R HA -0.202 4.138 4.340 -0.000 0.000 0.252 20 R C 0.762 177.091 176.300 0.050 0.000 1.158 20 R CA 2.195 58.123 56.100 -0.285 0.000 0.975 20 R CB -0.061 30.160 30.300 -0.131 0.000 0.871 20 R HN 0.619 nan 8.270 nan 0.000 0.450 21 D N -1.922 118.507 120.400 0.048 0.000 2.349 21 D HA -0.086 4.554 4.640 -0.000 0.000 0.214 21 D C -0.191 176.233 176.300 0.207 0.000 1.063 21 D CA 0.142 54.210 54.000 0.114 0.000 0.847 21 D CB 0.058 40.903 40.800 0.075 0.000 0.933 21 D HN 0.211 nan 8.370 nan 0.000 0.513 22 Y N 1.170 121.474 120.300 0.007 0.000 2.497 22 Y HA 0.242 4.792 4.550 -0.000 0.000 0.333 22 Y C -1.915 174.011 175.900 0.044 0.000 1.046 22 Y CA -2.106 56.003 58.100 0.015 0.000 1.160 22 Y CB 1.244 39.688 38.460 -0.027 0.000 1.123 22 Y HN -0.217 nan 8.280 nan 0.000 0.638 23 P HA -0.174 nan 4.420 nan 0.000 0.216 23 P C -0.001 177.347 177.300 0.080 0.000 1.153 23 P CA 1.407 64.624 63.100 0.195 0.000 0.858 23 P CB 0.799 32.614 31.700 0.191 0.000 0.789 24 L N 0.797 121.988 121.223 -0.053 0.000 2.321 24 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 24 L C -2.196 174.609 176.870 -0.107 0.000 1.050 24 L CA -2.274 52.593 54.840 0.044 0.000 0.893 24 L CB 0.805 42.873 42.059 0.015 0.000 1.272 24 L HN -0.149 nan 8.230 nan 0.000 0.435 25 P HA -0.016 nan 4.420 nan 0.000 0.271 25 P C 0.097 177.490 177.300 0.155 0.000 1.233 25 P CA -0.143 63.054 63.100 0.160 0.000 0.795 25 P CB 0.841 32.668 31.700 0.212 0.000 0.936 26 D N -1.223 119.313 120.400 0.226 0.000 2.269 26 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 26 D C 0.716 177.089 176.300 0.122 0.000 0.963 26 D CA 0.955 55.054 54.000 0.165 0.000 0.864 26 D CB -0.058 40.845 40.800 0.171 0.000 0.936 26 D HN 0.225 nan 8.370 nan 0.000 0.505 27 V N -3.841 116.169 119.914 0.160 0.000 3.182 27 V HA 0.850 4.970 4.120 -0.000 0.000 0.308 27 V C -0.941 175.218 176.094 0.109 0.000 1.240 27 V CA -1.341 61.022 62.300 0.105 0.000 1.063 27 V CB 1.574 33.450 31.823 0.089 0.000 1.076 27 V HN -0.102 nan 8.190 nan 0.000 0.446 28 A N -0.150 122.656 122.820 -0.023 0.000 2.316 28 A HA 0.586 4.906 4.320 -0.000 0.000 0.284 28 A C 0.803 178.253 177.584 -0.223 0.000 1.115 28 A CA 0.364 52.309 52.037 -0.153 0.000 0.812 28 A CB 0.084 18.969 19.000 -0.191 0.000 1.064 28 A HN 1.497 nan 8.150 nan 0.000 0.489 29 H N 1.779 120.490 119.070 -0.599 0.000 2.319 29 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 29 H C 0.118 175.226 175.328 -0.367 0.000 1.097 29 H CA 2.429 58.013 56.048 -0.772 0.000 1.285 29 H CB -0.050 29.239 29.762 -0.789 0.000 1.368 29 H HN 0.224 nan 8.280 nan 0.000 0.495 30 V N 2.428 122.077 119.914 -0.442 0.000 2.350 30 V HA 0.173 4.293 4.120 -0.000 0.000 0.285 30 V C 0.711 176.667 176.094 -0.230 0.000 1.014 30 V CA -0.184 61.877 62.300 -0.398 0.000 0.831 30 V CB 1.531 33.128 31.823 -0.377 0.000 1.000 30 V HN 0.568 nan 8.190 nan 0.000 0.433 31 K N 2.746 123.041 120.400 -0.175 0.000 2.352 31 K HA 0.217 4.537 4.320 -0.000 0.000 0.194 31 K C 0.403 176.945 176.600 -0.096 0.000 1.038 31 K CA 0.391 56.607 56.287 -0.117 0.000 1.023 31 K CB 0.368 32.817 32.500 -0.085 0.000 0.840 31 K HN 0.565 nan 8.250 nan 0.000 0.519 32 N N 1.513 120.150 118.700 -0.104 0.000 2.501 32 N HA 0.280 5.020 4.740 -0.000 0.000 0.245 32 N C -1.355 174.106 175.510 -0.082 0.000 0.974 32 N CA -0.563 52.438 53.050 -0.081 0.000 0.941 32 N CB 1.079 39.523 38.487 -0.072 0.000 1.122 32 N HN 0.040 nan 8.380 nan 0.000 0.507 33 L N 1.424 122.606 121.223 -0.067 0.000 2.343 33 L HA 0.432 4.772 4.340 -0.000 0.000 0.275 33 L C 1.015 177.858 176.870 -0.045 0.000 1.056 33 L CA -0.613 54.191 54.840 -0.059 0.000 0.804 33 L CB 1.375 43.403 42.059 -0.052 0.000 1.203 33 L HN 0.491 nan 8.230 nan 0.000 0.440 34 S N 1.375 117.051 115.700 -0.040 0.000 2.671 34 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 34 S C 1.126 175.712 174.600 -0.023 0.000 1.174 34 S CA -0.040 58.142 58.200 -0.030 0.000 1.004 34 S CB 1.333 64.517 63.200 -0.027 0.000 1.077 34 S HN 0.682 nan 8.310 nan 0.000 0.553 35 A N 1.488 124.297 122.820 -0.018 0.000 1.851 35 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 35 A C 2.442 180.019 177.584 -0.011 0.000 1.195 35 A CA 2.532 54.561 52.037 -0.013 0.000 0.622 35 A CB -1.953 17.041 19.000 -0.010 0.000 0.831 35 A HN 1.277 nan 8.150 nan 0.000 0.444 36 S N -0.011 115.683 115.700 -0.010 0.000 2.399 36 S HA -0.251 4.219 4.470 -0.000 0.000 0.231 36 S C 1.912 176.507 174.600 -0.009 0.000 1.022 36 S CA 1.514 59.709 58.200 -0.007 0.000 0.983 36 S CB -0.532 62.664 63.200 -0.006 0.000 0.803 36 S HN 0.728 nan 8.310 nan 0.000 0.480 37 Q N 1.400 121.190 119.800 -0.017 0.000 2.049 37 Q HA 0.021 4.361 4.340 -0.000 0.000 0.198 37 Q C 2.192 178.179 176.000 -0.021 0.000 0.971 37 Q CA 1.044 56.834 55.803 -0.023 0.000 0.833 37 Q CB -0.265 28.452 28.738 -0.035 0.000 0.896 37 Q HN 0.554 nan 8.270 nan 0.000 0.434 38 K N 0.839 121.227 120.400 -0.020 0.000 2.103 38 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 38 K C 2.133 178.729 176.600 -0.006 0.000 1.048 38 K CA 1.262 57.539 56.287 -0.016 0.000 0.930 38 K CB -0.228 32.263 32.500 -0.014 0.000 0.716 38 K HN 0.163 nan 8.250 nan 0.000 0.444 39 A N 1.363 124.181 122.820 -0.003 0.000 1.877 39 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 39 A C 2.105 179.695 177.584 0.010 0.000 1.186 39 A CA 1.193 53.232 52.037 0.004 0.000 0.620 39 A CB -0.541 18.462 19.000 0.004 0.000 0.822 39 A HN 0.241 nan 8.150 nan 0.000 0.443 40 L N -0.429 120.797 121.223 0.005 0.000 2.083 40 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 40 L C 1.940 178.818 176.870 0.013 0.000 1.083 40 L CA 1.991 56.837 54.840 0.009 0.000 0.752 40 L CB -0.439 41.619 42.059 -0.002 0.000 0.899 40 L HN 0.143 nan 8.230 nan 0.000 0.433 41 K N -0.241 120.161 120.400 0.003 0.000 2.283 41 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 41 K C 1.984 178.603 176.600 0.031 0.000 1.048 41 K CA 0.688 56.979 56.287 0.007 0.000 0.948 41 K CB -0.142 32.352 32.500 -0.011 0.000 0.742 41 K HN 0.421 nan 8.250 nan 0.000 0.458 42 E N 0.748 120.965 120.200 0.029 0.000 2.060 42 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 42 E C 1.921 178.553 176.600 0.054 0.000 0.974 42 E CA 0.693 57.114 56.400 0.035 0.000 0.808 42 E CB -0.013 29.700 29.700 0.022 0.000 0.768 42 E HN 0.220 nan 8.360 nan 0.000 0.453 43 K N 1.298 121.730 120.400 0.054 0.000 2.152 43 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 43 K C 1.942 178.618 176.600 0.126 0.000 1.048 43 K CA 1.496 57.825 56.287 0.071 0.000 0.933 43 K CB -0.000 32.535 32.500 0.058 0.000 0.721 43 K HN 0.021 nan 8.250 nan 0.000 0.447 44 E N 0.594 120.879 120.200 0.142 0.000 2.338 44 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 44 E C 1.086 177.901 176.600 0.357 0.000 1.007 44 E CA 0.786 57.343 56.400 0.261 0.000 0.849 44 E CB 0.225 30.008 29.700 0.138 0.000 0.774 44 E HN 0.262 nan 8.360 nan 0.000 0.506 45 K N 0.170 120.680 120.400 0.183 0.000 2.365 45 K HA 0.039 4.359 4.320 -0.000 0.000 0.199 45 K C 0.817 177.448 176.600 0.052 0.000 1.045 45 K CA 0.432 56.790 56.287 0.119 0.000 0.962 45 K CB 0.290 32.829 32.500 0.066 0.000 0.759 45 K HN 0.071 nan 8.250 nan 0.000 0.469 46 A N 1.171 124.033 122.820 0.069 0.000 2.239 46 A HA 0.240 4.560 4.320 -0.000 0.000 0.303 46 A C -0.001 177.559 177.584 -0.039 0.000 1.114 46 A CA -0.454 51.588 52.037 0.010 0.000 0.871 46 A CB 0.702 19.724 19.000 0.036 0.000 1.201 46 A HN 0.104 nan 8.150 nan 0.000 0.506 47 S N -0.731 114.929 115.700 -0.068 0.000 2.563 47 S HA -0.005 4.465 4.470 -0.000 0.000 0.294 47 S C 0.370 175.007 174.600 0.062 0.000 1.279 47 S CA -0.124 58.013 58.200 -0.107 0.000 1.069 47 S CB -0.213 62.955 63.200 -0.052 0.000 0.828 47 S HN 0.517 nan 8.310 nan 0.000 0.497 48 W N 3.311 124.617 121.300 0.011 0.000 2.699 48 W HA 0.050 4.710 4.660 -0.000 0.000 0.249 48 W C 2.313 178.839 176.519 0.013 0.000 1.280 48 W CA 0.071 57.425 57.345 0.015 0.000 1.345 48 W CB -1.719 27.752 29.460 0.019 0.000 1.128 48 W HN 0.667 nan 8.180 nan 0.000 0.642 49 S N -0.345 115.464 115.700 0.181 0.000 2.423 49 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 49 S C 1.917 176.572 174.600 0.091 0.000 1.014 49 S CA 1.286 59.552 58.200 0.111 0.000 0.965 49 S CB -0.205 63.031 63.200 0.059 0.000 0.785 49 S HN 0.106 nan 8.310 nan 0.000 0.495 50 S N 0.931 116.688 115.700 0.094 0.000 2.489 50 S HA 0.173 4.643 4.470 -0.000 0.000 0.228 50 S C 0.377 175.025 174.600 0.080 0.000 0.995 50 S CA 0.241 58.485 58.200 0.073 0.000 0.934 50 S CB -0.119 63.119 63.200 0.063 0.000 0.771 50 S HN 0.189 nan 8.310 nan 0.000 0.522 51 L N 2.962 124.252 121.223 0.111 0.000 2.380 51 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 51 L C 1.014 177.919 176.870 0.059 0.000 1.138 51 L CA -0.123 54.769 54.840 0.086 0.000 0.832 51 L CB 0.369 42.484 42.059 0.094 0.000 1.124 51 L HN 0.189 nan 8.230 nan 0.000 0.454 52 S N 3.214 118.938 115.700 0.040 0.000 2.655 52 S HA 0.357 4.827 4.470 -0.000 0.000 0.265 52 S C 1.417 176.029 174.600 0.021 0.000 1.240 52 S CA -0.767 57.450 58.200 0.029 0.000 0.986 52 S CB 0.957 64.171 63.200 0.023 0.000 0.985 52 S HN 0.367 nan 8.310 nan 0.000 0.562 53 I N 1.467 122.046 120.570 0.015 0.000 2.113 53 I HA -0.138 4.032 4.170 -0.000 0.000 0.238 53 I C 2.041 178.162 176.117 0.007 0.000 1.070 53 I CA 1.466 62.770 61.300 0.007 0.000 1.332 53 I CB -1.856 36.145 38.000 0.003 0.000 1.044 53 I HN 0.652 nan 8.210 nan 0.000 0.402 54 D N 0.688 121.094 120.400 0.010 0.000 2.203 54 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 54 D C 2.175 178.485 176.300 0.015 0.000 0.997 54 D CA 1.219 55.227 54.000 0.013 0.000 0.863 54 D CB -0.146 40.662 40.800 0.013 0.000 0.928 54 D HN 0.500 nan 8.370 nan 0.000 0.458 55 E N 0.031 120.240 120.200 0.014 0.000 2.112 55 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 55 E C 1.952 178.555 176.600 0.005 0.000 0.979 55 E CA 0.476 56.883 56.400 0.013 0.000 0.814 55 E CB 0.119 29.829 29.700 0.017 0.000 0.762 55 E HN 0.223 nan 8.360 nan 0.000 0.460 56 K N 0.492 120.893 120.400 0.001 0.000 2.097 56 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 56 K C 2.104 178.716 176.600 0.020 0.000 1.050 56 K CA 0.829 57.106 56.287 -0.017 0.000 0.938 56 K CB 0.066 32.553 32.500 -0.022 0.000 0.718 56 K HN -0.029 nan 8.250 nan 0.000 0.442 57 V N 1.462 121.393 119.914 0.029 0.000 2.307 57 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 57 V C 2.265 178.422 176.094 0.106 0.000 1.045 57 V CA 1.705 64.042 62.300 0.061 0.000 1.024 57 V CB -0.297 31.546 31.823 0.032 0.000 0.651 57 V HN 0.377 nan 8.190 nan 0.000 0.449 58 E N -0.156 120.081 120.200 0.061 0.000 2.150 58 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 58 E C 2.237 178.861 176.600 0.041 0.000 0.985 58 E CA 0.990 57.421 56.400 0.052 0.000 0.814 58 E CB -0.044 29.671 29.700 0.025 0.000 0.752 58 E HN 0.544 nan 8.360 nan 0.000 0.466 59 L N 0.054 121.293 121.223 0.026 0.000 2.141 59 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 59 L C 2.364 179.236 176.870 0.003 0.000 1.094 59 L CA 0.974 55.803 54.840 -0.018 0.000 0.763 59 L CB -0.337 41.684 42.059 -0.065 0.000 0.908 59 L HN 0.282 nan 8.230 nan 0.000 0.437 60 Y N 0.525 120.818 120.300 -0.012 0.000 2.163 60 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 60 Y C 2.578 178.546 175.900 0.113 0.000 1.136 60 Y CA 1.260 59.413 58.100 0.089 0.000 1.147 60 Y CB 0.018 38.549 38.460 0.118 0.000 0.987 60 Y HN -0.045 nan 8.280 nan 0.000 0.509 61 R N 0.472 121.104 120.500 0.220 0.000 2.303 61 R HA -0.102 4.238 4.340 -0.000 0.000 0.225 61 R C 2.003 178.332 176.300 0.048 0.000 1.114 61 R CA 0.958 57.150 56.100 0.154 0.000 1.007 61 R CB -0.862 29.531 30.300 0.154 0.000 0.861 61 R HN 0.470 nan 8.270 nan 0.000 0.471 62 L N -0.399 120.788 121.223 -0.060 0.000 2.202 62 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 62 L C 2.200 178.920 176.870 -0.250 0.000 1.083 62 L CA 0.705 55.465 54.840 -0.132 0.000 0.790 62 L CB -0.190 41.789 42.059 -0.133 0.000 0.942 62 L HN -0.039 nan 8.230 nan 0.000 0.452 63 K N 0.204 120.352 120.400 -0.419 0.000 2.167 63 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 63 K C -0.043 175.988 176.600 -0.948 0.000 1.052 63 K CA 0.925 56.738 56.287 -0.789 0.000 0.956 63 K CB 0.155 31.951 32.500 -1.174 0.000 0.735 63 K HN 0.007 nan 8.250 nan 0.000 0.451 64 F N -0.511 119.259 119.950 -0.301 0.000 2.588 64 F HA 0.360 4.887 4.527 -0.000 0.000 0.314 64 F C 1.076 176.722 175.800 -0.257 0.000 1.069 64 F CA -1.111 56.745 58.000 -0.240 0.000 0.931 64 F CB 1.896 40.642 39.000 -0.423 0.000 1.260 64 F HN -0.320 nan 8.300 nan 0.000 0.465 65 K N 0.482 120.849 120.400 -0.054 0.000 2.078 65 K HA 0.149 4.469 4.320 -0.000 0.000 0.203 65 K C -0.249 176.361 176.600 0.016 0.000 1.043 65 K CA 0.983 57.062 56.287 -0.346 0.000 0.960 65 K CB 0.288 32.577 32.500 -0.352 0.000 0.761 65 K HN 0.674 nan 8.250 nan 0.000 0.448 66 E N 0.623 120.914 120.200 0.153 0.000 2.277 66 E HA 0.156 4.506 4.350 -0.000 0.000 0.266 66 E C -1.081 175.663 176.600 0.241 0.000 0.901 66 E CA -0.775 55.718 56.400 0.156 0.000 0.782 66 E CB 2.079 31.824 29.700 0.075 0.000 1.228 66 E HN 0.247 nan 8.360 nan 0.000 0.424 67 S N 0.576 116.423 115.700 0.245 0.000 2.632 67 S HA 0.199 4.669 4.470 -0.000 0.000 0.267 67 S C 0.677 175.432 174.600 0.258 0.000 1.276 67 S CA -0.581 57.789 58.200 0.282 0.000 0.998 67 S CB 0.384 63.654 63.200 0.118 0.000 0.953 67 S HN 0.424 nan 8.310 nan 0.000 0.547 68 F N 0.971 120.913 119.950 -0.012 0.000 2.202 68 F HA -0.028 4.498 4.527 -0.000 0.000 0.301 68 F C 2.691 178.481 175.800 -0.017 0.000 1.082 68 F CA 0.972 58.957 58.000 -0.025 0.000 1.313 68 F CB -1.310 37.665 39.000 -0.042 0.000 1.024 68 F HN 0.788 nan 8.300 nan 0.000 0.495 69 A N -0.281 122.638 122.820 0.164 0.000 1.898 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 69 A C 2.170 179.785 177.584 0.053 0.000 1.181 69 A CA 1.691 53.777 52.037 0.081 0.000 0.620 69 A CB -0.676 18.352 19.000 0.046 0.000 0.819 69 A HN 0.408 nan 8.150 nan 0.000 0.442 70 E N -0.358 119.876 120.200 0.056 0.000 2.072 70 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 70 E C 2.185 178.794 176.600 0.014 0.000 0.985 70 E CA 1.527 57.950 56.400 0.038 0.000 0.801 70 E CB -0.339 29.392 29.700 0.052 0.000 0.750 70 E HN 0.880 nan 8.360 nan 0.000 0.452 71 M N 0.198 119.793 119.600 -0.009 0.000 2.296 71 M HA 0.003 4.483 4.480 -0.000 0.000 0.265 71 M C 0.804 177.067 176.300 -0.063 0.000 1.064 71 M CA 1.403 56.667 55.300 -0.060 0.000 1.109 71 M CB 0.085 32.600 32.600 -0.141 0.000 1.396 71 M HN -0.160 nan 8.290 nan 0.000 0.430 72 N N 2.101 120.775 118.700 -0.044 0.000 2.322 72 N HA 0.086 4.826 4.740 -0.000 0.000 0.194 72 N C -0.200 175.309 175.510 -0.000 0.000 1.126 72 N CA 0.060 53.093 53.050 -0.028 0.000 0.845 72 N CB -0.300 38.178 38.487 -0.015 0.000 0.976 72 N HN 0.588 nan 8.380 nan 0.000 0.475 73 R N 0.625 121.129 120.500 0.007 0.000 2.734 73 R HA 0.186 4.526 4.340 -0.000 0.000 0.266 73 R C -0.023 176.291 176.300 0.024 0.000 1.044 73 R CA -0.061 56.050 56.100 0.019 0.000 1.128 73 R CB 0.105 30.418 30.300 0.021 0.000 1.010 73 R HN -0.079 nan 8.270 nan 0.000 0.461 74 S N 0.705 116.427 115.700 0.037 0.000 2.617 74 S HA 0.402 4.872 4.470 -0.000 0.000 0.283 74 S C 0.114 174.759 174.600 0.075 0.000 1.189 74 S CA -0.551 57.682 58.200 0.055 0.000 1.036 74 S CB 1.709 64.943 63.200 0.057 0.000 1.014 74 S HN 0.814 nan 8.310 nan 0.000 0.522 75 T N -1.023 113.593 114.554 0.104 0.000 2.927 75 T HA 0.493 4.843 4.350 -0.000 0.000 0.286 75 T C 0.089 174.881 174.700 0.153 0.000 1.040 75 T CA -0.999 61.161 62.100 0.100 0.000 1.010 75 T CB 0.788 69.697 68.868 0.068 0.000 1.177 75 T HN 0.430 nan 8.240 nan 0.000 0.546 76 N N 0.102 118.831 118.700 0.049 0.000 2.276 76 N HA 0.097 4.837 4.740 -0.000 0.000 0.212 76 N C 1.235 176.626 175.510 -0.199 0.000 1.127 76 N CA 0.004 53.003 53.050 -0.085 0.000 0.834 76 N CB 0.122 38.539 38.487 -0.117 0.000 1.014 76 N HN 0.772 nan 8.380 nan 0.000 0.491 77 E N 0.507 120.688 120.200 -0.031 0.000 2.110 77 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 77 E C 1.655 178.245 176.600 -0.017 0.000 0.988 77 E CA 0.889 57.277 56.400 -0.020 0.000 0.804 77 E CB -0.042 29.689 29.700 0.052 0.000 0.745 77 E HN 0.484 nan 8.360 nan 0.000 0.458 78 W N 1.475 122.781 121.300 0.011 0.000 2.321 78 W HA -0.218 4.442 4.660 -0.000 0.000 0.306 78 W C 1.374 177.906 176.519 0.020 0.000 1.217 78 W CA 0.852 58.206 57.345 0.015 0.000 1.257 78 W CB -0.798 28.669 29.460 0.013 0.000 1.145 78 W HN -0.054 nan 8.180 nan 0.000 0.509 79 K N 0.510 120.318 120.400 -0.986 0.000 2.044 79 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 79 K C 2.207 178.603 176.600 -0.340 0.000 1.049 79 K CA 2.793 58.530 56.287 -0.916 0.000 0.927 79 K CB -0.673 31.259 32.500 -0.947 0.000 0.713 79 K HN 0.084 nan 8.250 nan 0.000 0.443 80 T N 1.194 115.599 114.554 -0.249 0.000 2.737 80 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 80 T C 2.126 176.811 174.700 -0.025 0.000 1.038 80 T CA 1.210 63.242 62.100 -0.114 0.000 1.144 80 T CB -0.264 68.549 68.868 -0.091 0.000 0.866 80 T HN -0.058 nan 8.240 nan 0.000 0.434 81 V N 1.322 121.243 119.914 0.011 0.000 2.220 81 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 81 V C 2.705 178.862 176.094 0.106 0.000 1.049 81 V CA 1.574 63.919 62.300 0.074 0.000 1.003 81 V CB -0.843 31.042 31.823 0.103 0.000 0.634 81 V HN 0.294 nan 8.190 nan 0.000 0.444 82 V N 0.841 120.834 119.914 0.131 0.000 2.287 82 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 82 V C 2.665 178.830 176.094 0.118 0.000 1.053 82 V CA 2.318 64.711 62.300 0.154 0.000 1.027 82 V CB -1.544 30.430 31.823 0.251 0.000 0.646 82 V HN 0.648 nan 8.190 nan 0.000 0.447 83 G N -0.682 108.156 108.800 0.064 0.000 2.442 83 G HA2 -0.221 3.740 3.960 -0.000 0.000 0.219 83 G HA3 -0.221 3.740 3.960 -0.000 0.000 0.219 83 G C 1.688 176.653 174.900 0.109 0.000 1.141 83 G CA 1.190 46.323 45.100 0.055 0.000 0.763 83 G HN 0.638 nan 8.290 nan 0.000 0.554 84 A N 0.925 123.823 122.820 0.130 0.000 1.903 84 A HA 0.484 4.804 4.320 -0.000 0.000 0.213 84 A C 2.806 180.610 177.584 0.368 0.000 1.185 84 A CA 1.723 53.898 52.037 0.230 0.000 0.628 84 A CB -0.733 18.399 19.000 0.219 0.000 0.830 84 A HN 0.749 nan 8.150 nan 0.000 0.446 85 A N -0.150 122.832 122.820 0.270 0.000 1.948 85 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 85 A C 2.249 179.974 177.584 0.236 0.000 1.177 85 A CA 2.027 54.215 52.037 0.252 0.000 0.636 85 A CB -0.599 18.497 19.000 0.159 0.000 0.815 85 A HN 0.549 nan 8.150 nan 0.000 0.449 86 M N -2.253 117.459 119.600 0.187 0.000 2.200 86 M HA -0.007 4.473 4.480 -0.000 0.000 0.265 86 M C 2.137 178.501 176.300 0.106 0.000 1.066 86 M CA 1.596 56.975 55.300 0.132 0.000 1.127 86 M CB -0.385 32.280 32.600 0.109 0.000 1.379 86 M HN 0.580 nan 8.290 nan 0.000 0.420 87 F N 0.603 120.565 119.950 0.021 0.000 2.134 87 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 87 F C 1.689 177.445 175.800 -0.074 0.000 1.097 87 F CA 1.592 59.543 58.000 -0.083 0.000 1.264 87 F CB -0.333 38.531 39.000 -0.227 0.000 1.001 87 F HN -0.072 nan 8.300 nan 0.000 0.479 88 F N 0.284 120.258 119.950 0.039 0.000 2.259 88 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 88 F C 2.201 178.009 175.800 0.014 0.000 1.088 88 F CA 1.001 59.007 58.000 0.011 0.000 1.358 88 F CB -0.312 38.773 39.000 0.143 0.000 1.040 88 F HN -0.044 nan 8.300 nan 0.000 0.505 89 I N -0.731 119.935 120.570 0.159 0.000 2.500 89 I HA -0.137 4.033 4.170 -0.000 0.000 0.252 89 I C 2.659 178.775 176.117 -0.002 0.000 1.142 89 I CA 1.136 62.490 61.300 0.090 0.000 1.451 89 I CB -0.846 37.202 38.000 0.079 0.000 1.093 89 I HN 0.148 nan 8.210 nan 0.000 0.430 90 G N 0.666 109.418 108.800 -0.079 0.000 2.408 90 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 90 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 90 G C 1.574 176.351 174.900 -0.205 0.000 1.150 90 G CA 0.247 45.261 45.100 -0.144 0.000 0.776 90 G HN 0.362 nan 8.290 nan 0.000 0.542 91 F N 2.278 121.965 119.950 -0.437 0.000 2.186 91 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 91 F C 2.660 178.373 175.800 -0.145 0.000 1.090 91 F CA 1.884 59.657 58.000 -0.379 0.000 1.307 91 F CB -0.420 38.259 39.000 -0.533 0.000 1.019 91 F HN 0.080 nan 8.300 nan 0.000 0.489 92 T N 0.678 115.124 114.554 -0.179 0.000 2.803 92 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 92 T C 2.206 176.777 174.700 -0.215 0.000 1.052 92 T CA 1.249 63.247 62.100 -0.170 0.000 1.136 92 T CB -0.743 68.121 68.868 -0.007 0.000 0.864 92 T HN 0.399 nan 8.240 nan 0.000 0.467 93 A N 1.150 123.858 122.820 -0.187 0.000 1.972 93 A HA 0.059 4.379 4.320 -0.000 0.000 0.219 93 A C 2.270 179.758 177.584 -0.161 0.000 1.169 93 A CA 0.970 52.928 52.037 -0.132 0.000 0.635 93 A CB -0.686 18.255 19.000 -0.098 0.000 0.810 93 A HN 0.483 nan 8.150 nan 0.000 0.446 94 L N -0.611 120.436 121.223 -0.293 0.000 2.141 94 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 94 L C 2.451 179.194 176.870 -0.212 0.000 1.094 94 L CA 0.788 55.468 54.840 -0.266 0.000 0.763 94 L CB -0.490 41.323 42.059 -0.409 0.000 0.908 94 L HN 0.401 nan 8.230 nan 0.000 0.437 95 L N -0.566 120.461 121.223 -0.327 0.000 2.056 95 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 95 L C 2.500 179.390 176.870 0.033 0.000 1.078 95 L CA 1.158 55.894 54.840 -0.174 0.000 0.749 95 L CB -0.414 41.510 42.059 -0.225 0.000 0.901 95 L HN 0.293 nan 8.230 nan 0.000 0.433 96 L N -0.391 120.830 121.223 -0.003 0.000 2.093 96 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 96 L C 2.503 179.425 176.870 0.087 0.000 1.085 96 L CA 1.149 56.021 54.840 0.054 0.000 0.755 96 L CB -0.318 41.756 42.059 0.024 0.000 0.904 96 L HN 0.201 nan 8.230 nan 0.000 0.435 97 I N -1.274 119.333 120.570 0.062 0.000 2.179 97 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 97 I C 2.426 178.630 176.117 0.145 0.000 1.088 97 I CA 1.764 63.107 61.300 0.072 0.000 1.357 97 I CB -0.372 37.649 38.000 0.035 0.000 1.051 97 I HN 0.402 nan 8.210 nan 0.000 0.409 98 W N 2.062 123.367 121.300 0.008 0.000 2.335 98 W HA -0.250 4.410 4.660 -0.000 0.000 0.311 98 W C 2.547 179.143 176.519 0.129 0.000 1.213 98 W CA 2.037 59.450 57.345 0.113 0.000 1.274 98 W CB -0.171 29.336 29.460 0.078 0.000 1.148 98 W HN 0.107 nan 8.180 nan 0.000 0.498 99 E N 0.547 120.954 120.200 0.344 0.000 2.049 99 E HA -0.383 3.967 4.350 -0.000 0.000 0.198 99 E C 2.114 178.617 176.600 -0.162 0.000 1.007 99 E CA 2.097 58.528 56.400 0.052 0.000 0.809 99 E CB -0.320 29.403 29.700 0.038 0.000 0.749 99 E HN 0.115 nan 8.360 nan 0.000 0.450 100 K N -0.231 120.179 120.400 0.017 0.000 2.097 100 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 100 K C 1.997 178.576 176.600 -0.034 0.000 1.049 100 K CA 2.101 58.454 56.287 0.110 0.000 0.933 100 K CB -0.412 32.159 32.500 0.118 0.000 0.717 100 K HN 0.274 nan 8.250 nan 0.000 0.442 101 H N -2.198 116.727 119.070 -0.242 0.000 2.436 101 H HA 0.007 4.563 4.556 -0.000 0.000 0.294 101 H C 0.573 175.513 175.328 -0.647 0.000 1.048 101 H CA 1.612 57.392 56.048 -0.446 0.000 1.353 101 H CB 0.255 29.685 29.762 -0.554 0.000 1.414 101 H HN 0.277 nan 8.280 nan 0.000 0.536 102 Y N -1.978 118.043 120.300 -0.464 0.000 2.453 102 Y HA 0.207 4.757 4.550 -0.000 0.000 0.247 102 Y C 1.496 177.087 175.900 -0.515 0.000 1.124 102 Y CA 0.033 57.783 58.100 -0.583 0.000 1.243 102 Y CB 1.087 38.927 38.460 -1.034 0.000 1.213 102 Y HN 0.077 nan 8.280 nan 0.000 0.523 103 V N -2.239 117.466 119.914 -0.348 0.000 2.911 103 V HA 0.041 4.161 4.120 -0.000 0.000 0.237 103 V C 0.148 176.134 176.094 -0.181 0.000 1.156 103 V CA 0.088 62.212 62.300 -0.293 0.000 1.180 103 V CB -0.091 31.492 31.823 -0.400 0.000 0.932 103 V HN 0.033 nan 8.190 nan 0.000 0.483 104 Y N 0.829 121.065 120.300 -0.107 0.000 2.359 104 Y HA 0.508 5.058 4.550 -0.000 0.000 0.330 104 Y C 1.141 176.974 175.900 -0.113 0.000 1.143 104 Y CA 0.025 58.070 58.100 -0.092 0.000 1.318 104 Y CB 0.992 39.399 38.460 -0.087 0.000 1.234 104 Y HN 0.255 nan 8.280 nan 0.000 0.522 105 G N 3.053 111.920 108.800 0.111 0.000 2.641 105 G HA2 0.478 4.438 3.960 -0.000 0.000 0.239 105 G HA3 0.478 4.438 3.960 -0.000 0.000 0.239 105 G C -2.551 172.337 174.900 -0.020 0.000 1.402 105 G CA -1.147 43.958 45.100 0.009 0.000 1.046 105 G HN 0.417 nan 8.290 nan 0.000 0.565 106 P HA 0.374 nan 4.420 nan 0.000 0.279 106 P C -0.161 177.106 177.300 -0.055 0.000 1.252 106 P CA -0.363 62.706 63.100 -0.051 0.000 0.811 106 P CB 1.524 33.203 31.700 -0.035 0.000 1.035 107 I N -1.390 119.135 120.570 -0.075 0.000 2.970 107 I HA 0.503 4.673 4.170 -0.000 0.000 0.310 107 I C -2.202 173.930 176.117 0.025 0.000 1.010 107 I CA -2.775 58.484 61.300 -0.067 0.000 1.228 107 I CB -0.904 36.986 38.000 -0.183 0.000 1.433 107 I HN 0.110 nan 8.210 nan 0.000 0.573 108 P HA -0.059 nan 4.420 nan 0.000 0.264 108 P C -0.160 177.068 177.300 -0.119 0.000 1.173 108 P CA 0.448 63.518 63.100 -0.050 0.000 0.761 108 P CB 0.198 31.831 31.700 -0.111 0.000 0.794 109 H N -0.579 118.381 119.070 -0.183 0.000 2.543 109 H HA -0.091 4.465 4.556 -0.000 0.000 0.286 109 H C 1.188 176.253 175.328 -0.439 0.000 1.037 109 H CA 1.374 57.292 56.048 -0.217 0.000 1.250 109 H CB -1.042 28.601 29.762 -0.198 0.000 1.373 109 H HN 0.352 nan 8.280 nan 0.000 0.580 110 T N -2.883 110.951 114.554 -1.199 0.000 3.155 110 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 110 T C 0.838 174.973 174.700 -0.942 0.000 1.160 110 T CA 0.421 61.599 62.100 -1.538 0.000 1.075 110 T CB -0.663 67.284 68.868 -1.535 0.000 0.921 110 T HN 0.421 nan 8.240 nan 0.000 0.533 111 F N 1.079 120.863 119.950 -0.276 0.000 2.653 111 F HA 0.402 4.929 4.527 -0.000 0.000 0.304 111 F C 0.924 176.720 175.800 -0.007 0.000 1.092 111 F CA -0.964 56.977 58.000 -0.098 0.000 1.279 111 F CB 0.119 39.055 39.000 -0.106 0.000 1.044 111 F HN 0.158 nan 8.300 nan 0.000 0.564 112 E N 1.351 121.631 120.200 0.134 0.000 2.392 112 E HA -0.064 4.286 4.350 -0.000 0.000 0.264 112 E C 1.175 177.888 176.600 0.188 0.000 1.024 112 E CA -0.023 56.475 56.400 0.163 0.000 0.903 112 E CB 0.764 30.572 29.700 0.179 0.000 0.963 112 E HN 0.320 nan 8.360 nan 0.000 0.432 113 E N 3.032 123.320 120.200 0.147 0.000 2.086 113 E HA -0.353 3.997 4.350 -0.000 0.000 0.200 113 E C 1.706 178.388 176.600 0.137 0.000 1.012 113 E CA 1.916 58.395 56.400 0.132 0.000 0.812 113 E CB 0.143 29.902 29.700 0.098 0.000 0.743 113 E HN 0.627 nan 8.360 nan 0.000 0.453 114 E N -0.033 120.249 120.200 0.137 0.000 2.031 114 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 114 E C 1.891 178.569 176.600 0.129 0.000 0.994 114 E CA 1.192 57.659 56.400 0.111 0.000 0.800 114 E CB -0.443 29.314 29.700 0.096 0.000 0.752 114 E HN 0.497 nan 8.360 nan 0.000 0.447 115 W N 1.244 122.557 121.300 0.021 0.000 2.318 115 W HA -0.251 4.409 4.660 -0.000 0.000 0.313 115 W C 1.832 178.339 176.519 -0.022 0.000 1.221 115 W CA 1.658 59.003 57.345 -0.000 0.000 1.266 115 W CB -0.566 28.888 29.460 -0.010 0.000 1.150 115 W HN 0.047 nan 8.180 nan 0.000 0.496 116 V N 1.702 121.802 119.914 0.310 0.000 2.287 116 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 116 V C 2.780 178.938 176.094 0.107 0.000 1.053 116 V CA 2.649 65.073 62.300 0.207 0.000 1.027 116 V CB -1.765 30.170 31.823 0.187 0.000 0.646 116 V HN 0.247 nan 8.190 nan 0.000 0.447 117 A N -0.282 122.589 122.820 0.085 0.000 1.917 117 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 117 A C 2.306 179.876 177.584 -0.022 0.000 1.182 117 A CA 2.307 54.374 52.037 0.050 0.000 0.633 117 A CB -0.483 18.544 19.000 0.046 0.000 0.819 117 A HN 0.577 nan 8.150 nan 0.000 0.448 118 K N -1.063 119.284 120.400 -0.088 0.000 2.025 118 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 118 K C 2.420 178.906 176.600 -0.190 0.000 1.049 118 K CA 1.512 57.693 56.287 -0.176 0.000 0.933 118 K CB -0.197 32.127 32.500 -0.294 0.000 0.714 118 K HN 0.656 nan 8.250 nan 0.000 0.438 119 Q N 0.481 120.160 119.800 -0.201 0.000 2.124 119 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 119 Q C 1.665 177.629 176.000 -0.059 0.000 0.977 119 Q CA 1.728 57.449 55.803 -0.138 0.000 0.850 119 Q CB 0.077 28.804 28.738 -0.017 0.000 0.901 119 Q HN 0.255 nan 8.270 nan 0.000 0.429 120 T N 0.595 115.152 114.554 0.005 0.000 2.737 120 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 120 T C 1.620 176.324 174.700 0.006 0.000 1.038 120 T CA 1.513 63.675 62.100 0.104 0.000 1.144 120 T CB -0.169 68.813 68.868 0.189 0.000 0.866 120 T HN 0.299 nan 8.240 nan 0.000 0.434 121 K N 0.986 121.325 120.400 -0.101 0.000 2.032 121 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 121 K C 2.510 179.034 176.600 -0.128 0.000 1.048 121 K CA 1.349 57.526 56.287 -0.183 0.000 0.927 121 K CB -0.105 32.294 32.500 -0.169 0.000 0.712 121 K HN 0.130 nan 8.250 nan 0.000 0.441 122 R N 0.358 120.794 120.500 -0.107 0.000 2.096 122 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 122 R C 2.312 178.577 176.300 -0.059 0.000 1.139 122 R CA 2.160 58.206 56.100 -0.091 0.000 0.952 122 R CB -0.194 30.039 30.300 -0.112 0.000 0.854 122 R HN 0.261 nan 8.270 nan 0.000 0.436 123 M N 0.218 119.785 119.600 -0.054 0.000 2.108 123 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 123 M C 2.289 178.633 176.300 0.074 0.000 1.066 123 M CA 1.597 56.864 55.300 -0.054 0.000 1.107 123 M CB -0.252 32.211 32.600 -0.229 0.000 1.356 123 M HN 0.255 nan 8.290 nan 0.000 0.406 124 L N -0.158 121.128 121.223 0.105 0.000 2.083 124 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 124 L C 1.835 178.762 176.870 0.095 0.000 1.083 124 L CA 0.974 55.862 54.840 0.080 0.000 0.752 124 L CB -0.652 41.230 42.059 -0.295 0.000 0.899 124 L HN 0.294 nan 8.230 nan 0.000 0.433 125 D N -0.019 120.385 120.400 0.007 0.000 2.224 125 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 125 D C 2.029 178.325 176.300 -0.006 0.000 0.965 125 D CA 1.195 55.191 54.000 -0.008 0.000 0.852 125 D CB 0.058 40.833 40.800 -0.043 0.000 0.947 125 D HN 0.480 nan 8.370 nan 0.000 0.494 126 M N -1.056 118.549 119.600 0.008 0.000 2.431 126 M HA 0.221 4.701 4.480 -0.000 0.000 0.237 126 M C -0.343 175.979 176.300 0.036 0.000 1.130 126 M CA 0.012 55.314 55.300 0.004 0.000 1.002 126 M CB 0.277 32.870 32.600 -0.012 0.000 1.524 126 M HN -0.350 nan 8.290 nan 0.000 0.482 127 K N 1.284 121.738 120.400 0.090 0.000 3.419 127 K HA -0.101 4.219 4.320 -0.000 0.000 0.272 127 K C -0.871 175.822 176.600 0.156 0.000 0.973 127 K CA 0.181 56.567 56.287 0.164 0.000 0.749 127 K CB -2.087 30.478 32.500 0.109 0.000 1.403 127 K HN 0.384 nan 8.250 nan 0.000 0.456 128 V N 0.837 120.848 119.914 0.163 0.000 2.521 128 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 128 V C 1.259 177.486 176.094 0.222 0.000 1.034 128 V CA 0.793 63.162 62.300 0.115 0.000 1.045 128 V CB 0.968 32.771 31.823 -0.033 0.000 0.974 128 V HN 0.756 nan 8.190 nan 0.000 0.480 129 A N 6.482 129.398 122.820 0.160 0.000 2.362 129 A HA -0.107 4.213 4.320 -0.000 0.000 0.290 129 A C -0.726 176.981 177.584 0.205 0.000 1.441 129 A CA 0.649 52.792 52.037 0.176 0.000 0.743 129 A CB -1.048 18.076 19.000 0.206 0.000 1.125 129 A HN 0.793 nan 8.150 nan 0.000 0.378 130 P HA -0.050 nan 4.420 nan 0.000 0.222 130 P C 1.374 178.764 177.300 0.151 0.000 1.153 130 P CA 1.136 64.351 63.100 0.190 0.000 0.798 130 P CB 0.100 31.899 31.700 0.164 0.000 0.796 131 I N -0.448 120.192 120.570 0.116 0.000 2.233 131 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 131 I C 2.553 178.722 176.117 0.087 0.000 1.093 131 I CA 1.790 63.144 61.300 0.091 0.000 1.380 131 I CB -0.606 37.436 38.000 0.069 0.000 1.067 131 I HN -0.052 nan 8.210 nan 0.000 0.413 132 Q N -1.695 118.161 119.800 0.093 0.000 2.521 132 Q HA 0.211 4.551 4.340 -0.000 0.000 0.215 132 Q C 2.049 178.107 176.000 0.097 0.000 0.750 132 Q CA 0.537 56.389 55.803 0.081 0.000 0.945 132 Q CB -0.238 28.537 28.738 0.062 0.000 1.320 132 Q HN 0.364 nan 8.270 nan 0.000 0.501 133 G N 1.116 109.988 108.800 0.119 0.000 2.679 133 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 133 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 133 G C 0.864 175.896 174.900 0.219 0.000 1.267 133 G CA 1.547 46.739 45.100 0.154 0.000 0.799 133 G HN 0.235 nan 8.290 nan 0.000 0.606 134 F N -0.152 119.859 119.950 0.102 0.000 2.495 134 F HA 0.275 4.802 4.527 -0.000 0.000 0.271 134 F C 2.917 178.849 175.800 0.221 0.000 0.889 134 F CA 1.005 59.091 58.000 0.144 0.000 1.129 134 F CB -0.176 38.895 39.000 0.119 0.000 1.169 134 F HN 0.118 nan 8.300 nan 0.000 0.781 135 S N 0.828 116.737 115.700 0.348 0.000 2.399 135 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 135 S C 2.072 176.779 174.600 0.177 0.000 1.022 135 S CA 1.036 59.391 58.200 0.257 0.000 0.983 135 S CB -0.760 62.672 63.200 0.388 0.000 0.803 135 S HN 0.485 nan 8.310 nan 0.000 0.480 136 A N 1.314 124.241 122.820 0.179 0.000 2.125 136 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 136 A C 1.808 179.447 177.584 0.092 0.000 1.156 136 A CA 1.162 53.279 52.037 0.135 0.000 0.671 136 A CB -0.286 18.785 19.000 0.117 0.000 0.794 136 A HN 0.460 nan 8.150 nan 0.000 0.459 137 K N -1.599 118.868 120.400 0.111 0.000 2.417 137 K HA 0.053 4.373 4.320 -0.000 0.000 0.196 137 K C -0.086 176.682 176.600 0.279 0.000 1.023 137 K CA -0.313 56.056 56.287 0.138 0.000 1.122 137 K CB 0.259 32.804 32.500 0.074 0.000 0.850 137 K HN 0.686 nan 8.250 nan 0.000 0.521 138 W N 1.866 123.101 121.300 -0.108 0.000 2.573 138 W HA 0.213 4.873 4.660 -0.000 0.000 0.326 138 W C -1.264 174.969 176.519 -0.477 0.000 1.049 138 W CA -0.560 56.550 57.345 -0.391 0.000 1.220 138 W CB 1.145 30.146 29.460 -0.766 0.000 1.373 138 W HN -0.110 nan 8.180 nan 0.000 0.507 139 D N 4.546 124.284 120.400 -1.103 0.000 2.380 139 D HA 0.030 4.670 4.640 -0.000 0.000 0.230 139 D C 0.564 176.399 176.300 -0.774 0.000 1.154 139 D CA -0.097 53.470 54.000 -0.721 0.000 0.859 139 D CB 0.580 41.052 40.800 -0.546 0.000 1.045 139 D HN 0.319 nan 8.370 nan 0.000 0.495 140 Y N 1.798 121.995 120.300 -0.172 0.000 2.352 140 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 140 Y C 1.859 177.746 175.900 -0.021 0.000 1.136 140 Y CA 0.749 58.876 58.100 0.044 0.000 1.227 140 Y CB 0.182 38.713 38.460 0.119 0.000 0.991 140 Y HN 0.401 nan 8.280 nan 0.000 0.545 141 D N -0.159 120.276 120.400 0.059 0.000 2.106 141 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 141 D C 1.667 177.937 176.300 -0.050 0.000 0.977 141 D CA 1.173 55.181 54.000 0.013 0.000 0.844 141 D CB -0.314 40.485 40.800 -0.000 0.000 1.002 141 D HN 0.250 nan 8.370 nan 0.000 0.461 142 K N 0.699 121.020 120.400 -0.132 0.000 2.486 142 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 142 K C 0.181 176.655 176.600 -0.211 0.000 1.033 142 K CA -0.058 56.134 56.287 -0.159 0.000 1.004 142 K CB -0.043 32.344 32.500 -0.188 0.000 0.798 142 K HN 0.100 nan 8.250 nan 0.000 0.495 143 N N 2.050 120.595 118.700 -0.259 0.000 2.671 143 N HA -0.200 4.540 4.740 -0.000 0.000 0.261 143 N C -1.446 173.758 175.510 -0.511 0.000 1.053 143 N CA 1.044 53.964 53.050 -0.217 0.000 0.732 143 N CB -0.674 37.841 38.487 0.046 0.000 0.887 143 N HN 0.585 nan 8.380 nan 0.000 0.546 144 E N -0.403 118.997 120.200 -1.332 0.000 2.409 144 E HA 0.191 4.541 4.350 -0.000 0.000 0.280 144 E C -1.164 174.435 176.600 -1.669 0.000 1.079 144 E CA -0.981 54.633 56.400 -1.310 0.000 0.840 144 E CB 0.130 29.526 29.700 -0.507 0.000 1.309 144 E HN 0.195 nan 8.360 nan 0.000 0.447 145 W N 1.978 122.826 121.300 -0.752 0.000 2.264 145 W HA 0.172 4.832 4.660 -0.000 0.000 0.331 145 W C 0.553 176.870 176.519 -0.337 0.000 1.364 145 W CA -0.236 56.899 57.345 -0.350 0.000 1.253 145 W CB 0.624 30.051 29.460 -0.054 0.000 1.215 145 W HN 0.188 nan 8.180 nan 0.000 0.561 146 K N 4.213 124.604 120.400 -0.014 0.000 2.491 146 K HA -0.068 4.252 4.320 -0.000 0.000 0.279 146 K C 0.322 176.918 176.600 -0.006 0.000 1.026 146 K CA 0.203 56.452 56.287 -0.062 0.000 1.070 146 K CB 0.360 32.837 32.500 -0.038 0.000 0.887 146 K HN 0.334 nan 8.250 nan 0.000 0.481 147 K N 0.000 120.379 120.400 -0.036 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.275 56.287 -0.019 0.000 0.838 147 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543