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 2g34_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHASP DATA SEQUENCE HHTALRQAIL AWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISALTF GRETVLEYLV SFGVWIRTPP AYRPPNAPIL STLP 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 1.249 121.665 120.400 0.027 0.000 2.440 2 D HA 0.731 5.371 4.640 0.000 0.000 0.239 2 D C -1.701 174.617 176.300 0.029 0.000 1.084 2 D CA -0.297 53.720 54.000 0.029 0.000 0.843 2 D CB 1.175 41.991 40.800 0.026 0.000 1.097 2 D HN 0.653 nan 8.370 nan 0.000 0.531 3 I N 0.779 121.371 120.570 0.035 0.000 2.741 3 I HA 0.365 4.535 4.170 0.000 0.000 0.288 3 I C -1.744 174.405 176.117 0.054 0.000 1.482 3 I CA -0.815 60.507 61.300 0.037 0.000 1.050 3 I CB 1.876 39.892 38.000 0.026 0.000 1.388 3 I HN 0.097 nan 8.210 nan 0.000 0.428 4 D N 7.427 127.870 120.400 0.072 0.000 2.381 4 D HA 0.433 5.073 4.640 0.000 0.000 0.235 4 D C -1.812 174.572 176.300 0.139 0.000 1.068 4 D CA -1.810 52.268 54.000 0.130 0.000 0.832 4 D CB 2.760 43.644 40.800 0.140 0.000 1.101 4 D HN 0.485 nan 8.370 nan 0.000 0.515 5 P HA -0.124 nan 4.420 nan 0.000 0.228 5 P C 0.668 178.010 177.300 0.070 0.000 1.151 5 P CA 0.765 63.856 63.100 -0.015 0.000 0.770 5 P CB 0.177 31.731 31.700 -0.244 0.000 0.786 6 Y N 0.415 120.779 120.300 0.108 0.000 2.397 6 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 6 Y C 2.766 178.815 175.900 0.249 0.000 1.115 6 Y CA 0.516 58.715 58.100 0.164 0.000 1.208 6 Y CB -0.809 37.578 38.460 -0.123 0.000 1.046 6 Y HN -0.148 nan 8.280 nan 0.000 0.552 7 K N 1.225 121.801 120.400 0.295 0.000 2.074 7 K HA -0.302 4.018 4.320 0.000 0.000 0.209 7 K C 2.137 178.809 176.600 0.121 0.000 1.048 7 K CA 2.053 58.446 56.287 0.178 0.000 0.926 7 K CB -0.156 32.409 32.500 0.109 0.000 0.713 7 K HN 0.514 nan 8.250 nan 0.000 0.444 8 E N -0.262 119.967 120.200 0.049 0.000 2.153 8 E HA -0.191 4.159 4.350 0.000 0.000 0.194 8 E C 0.857 177.333 176.600 -0.206 0.000 0.988 8 E CA 1.063 57.376 56.400 -0.144 0.000 0.811 8 E CB -0.172 29.343 29.700 -0.309 0.000 0.746 8 E HN 0.350 nan 8.360 nan 0.000 0.466 9 F N 1.127 121.110 119.950 0.056 0.000 2.695 9 F HA 0.300 4.827 4.527 0.000 0.000 0.301 9 F C 1.153 177.033 175.800 0.133 0.000 1.182 9 F CA 0.454 58.499 58.000 0.075 0.000 1.412 9 F CB 0.279 39.382 39.000 0.171 0.000 1.056 9 F HN 0.112 nan 8.300 nan 0.000 0.522 10 G N 1.279 110.201 108.800 0.203 0.000 2.363 10 G HA2 0.030 3.990 3.960 0.000 0.000 0.286 10 G HA3 0.030 3.990 3.960 0.000 0.000 0.286 10 G C -0.031 175.009 174.900 0.233 0.000 0.975 10 G CA 0.148 45.351 45.100 0.171 0.000 1.309 10 G HN 0.820 nan 8.290 nan 0.000 0.491 11 A N -0.525 122.446 122.820 0.251 0.000 2.568 11 A HA 1.014 5.334 4.320 0.000 0.000 0.291 11 A C -0.146 177.521 177.584 0.140 0.000 1.159 11 A CA 0.326 52.505 52.037 0.237 0.000 0.679 11 A CB 1.766 20.985 19.000 0.366 0.000 1.285 11 A HN 1.772 nan 8.150 nan 0.000 0.428 12 T N -1.058 113.516 114.554 0.033 0.000 2.933 12 T HA 0.424 4.774 4.350 0.000 0.000 0.305 12 T C 0.677 175.232 174.700 -0.241 0.000 1.092 12 T CA 0.321 62.393 62.100 -0.047 0.000 1.008 12 T CB 1.428 70.299 68.868 0.005 0.000 1.102 12 T HN 1.789 nan 8.240 nan 0.000 0.469 13 V N 4.192 123.927 119.914 -0.298 0.000 2.295 13 V HA -0.067 4.053 4.120 0.000 0.000 0.246 13 V C 2.080 178.047 176.094 -0.212 0.000 1.049 13 V CA 2.614 64.650 62.300 -0.440 0.000 1.024 13 V CB -0.627 31.032 31.823 -0.273 0.000 0.648 13 V HN 1.007 nan 8.190 nan 0.000 0.447 14 E N 0.373 120.536 120.200 -0.060 0.000 2.065 14 E HA -0.309 4.041 4.350 0.000 0.000 0.201 14 E C 2.275 178.945 176.600 0.117 0.000 1.016 14 E CA 1.990 58.433 56.400 0.071 0.000 0.818 14 E CB -0.543 29.219 29.700 0.103 0.000 0.749 14 E HN 0.755 nan 8.360 nan 0.000 0.453 15 L N 0.756 122.022 121.223 0.071 0.000 2.103 15 L HA -0.259 4.081 4.340 0.000 0.000 0.215 15 L C 2.041 179.001 176.870 0.150 0.000 1.080 15 L CA 1.520 56.435 54.840 0.124 0.000 0.764 15 L CB -0.160 41.953 42.059 0.091 0.000 0.890 15 L HN 0.144 nan 8.230 nan 0.000 0.435 16 L N -1.008 120.231 121.223 0.027 0.000 2.168 16 L HA -0.073 4.267 4.340 0.000 0.000 0.203 16 L C 2.748 179.660 176.870 0.069 0.000 1.078 16 L CA 0.966 55.838 54.840 0.053 0.000 0.780 16 L CB -0.552 41.391 42.059 -0.192 0.000 0.939 16 L HN 0.238 nan 8.230 nan 0.000 0.451 17 S N -0.286 115.407 115.700 -0.012 0.000 2.440 17 S HA -0.094 4.376 4.470 0.000 0.000 0.238 17 S C 0.903 175.301 174.600 -0.337 0.000 1.010 17 S CA 1.027 59.160 58.200 -0.111 0.000 0.972 17 S CB -0.172 62.990 63.200 -0.063 0.000 0.774 17 S HN 0.248 nan 8.310 nan 0.000 0.501 18 F N 1.538 121.559 119.950 0.119 0.000 2.611 18 F HA 0.560 5.087 4.527 0.000 0.000 0.321 18 F C -0.325 175.619 175.800 0.240 0.000 1.208 18 F CA -0.483 57.606 58.000 0.149 0.000 1.249 18 F CB 0.934 39.998 39.000 0.108 0.000 1.514 18 F HN 0.031 nan 8.300 nan 0.000 0.561 19 L N 1.995 123.322 121.223 0.173 0.000 2.378 19 L HA 0.340 4.680 4.340 0.000 0.000 0.256 19 L C -2.681 174.239 176.870 0.084 0.000 1.316 19 L CA -1.326 53.646 54.840 0.219 0.000 0.835 19 L CB 0.093 42.288 42.059 0.227 0.000 0.987 19 L HN -0.091 nan 8.230 nan 0.000 0.534 20 P HA -0.052 nan 4.420 nan 0.000 0.266 20 P C 1.126 178.472 177.300 0.077 0.000 1.162 20 P CA 1.270 64.379 63.100 0.015 0.000 0.758 20 P CB 0.705 32.394 31.700 -0.017 0.000 0.774 21 S N 3.072 118.900 115.700 0.215 0.000 2.389 21 S HA -0.313 4.157 4.470 0.000 0.000 0.231 21 S C 1.525 176.222 174.600 0.161 0.000 1.052 21 S CA 1.914 60.336 58.200 0.370 0.000 1.053 21 S CB -1.214 62.109 63.200 0.205 0.000 0.886 21 S HN 0.635 nan 8.310 nan 0.000 0.456 22 D N 1.535 121.962 120.400 0.045 0.000 2.263 22 D HA -0.292 4.348 4.640 0.000 0.000 0.193 22 D C 1.506 177.777 176.300 -0.048 0.000 1.013 22 D CA 1.673 55.672 54.000 -0.002 0.000 0.892 22 D CB -1.150 39.637 40.800 -0.021 0.000 0.909 22 D HN 0.649 nan 8.370 nan 0.000 0.449 23 F N 1.322 121.003 119.950 -0.449 0.000 1.988 23 F HA -0.120 4.407 4.527 0.000 0.000 0.296 23 F C 0.570 175.987 175.800 -0.639 0.000 1.178 23 F CA 0.211 57.783 58.000 -0.713 0.000 1.174 23 F CB -0.400 37.873 39.000 -1.213 0.000 0.963 23 F HN -0.230 nan 8.300 nan 0.000 0.489 24 F N 3.289 122.988 119.950 -0.419 0.000 2.433 24 F HA 0.016 4.543 4.527 0.000 0.000 0.398 24 F C -2.043 173.621 175.800 -0.226 0.000 1.002 24 F CA -1.691 55.961 58.000 -0.581 0.000 1.053 24 F CB -1.575 37.144 39.000 -0.467 0.000 0.928 24 F HN -0.097 nan 8.300 nan 0.000 0.529 25 P HA -0.122 nan 4.420 nan 0.000 0.272 25 P C 0.058 177.364 177.300 0.009 0.000 1.225 25 P CA -0.021 63.071 63.100 -0.014 0.000 0.800 25 P CB 0.459 32.145 31.700 -0.024 0.000 0.894 26 S N 0.089 115.792 115.700 0.005 0.000 2.549 26 S HA 0.034 4.504 4.470 0.000 0.000 0.286 26 S C 1.577 176.162 174.600 -0.025 0.000 1.314 26 S CA -0.218 57.982 58.200 0.000 0.000 1.062 26 S CB -0.251 62.950 63.200 0.003 0.000 0.865 26 S HN 0.309 nan 8.310 nan 0.000 0.498 27 V N 5.149 125.029 119.914 -0.057 0.000 2.226 27 V HA -0.303 3.817 4.120 0.000 0.000 0.254 27 V C 2.576 178.587 176.094 -0.137 0.000 1.065 27 V CA 1.948 64.159 62.300 -0.149 0.000 1.039 27 V CB -1.336 30.306 31.823 -0.303 0.000 0.653 27 V HN 0.849 nan 8.190 nan 0.000 0.450 28 R N 0.952 121.388 120.500 -0.107 0.000 2.196 28 R HA -0.218 4.122 4.340 0.000 0.000 0.234 28 R C 2.074 178.347 176.300 -0.045 0.000 1.113 28 R CA 2.281 58.340 56.100 -0.069 0.000 0.899 28 R CB -1.848 28.439 30.300 -0.023 0.000 0.863 28 R HN 0.737 nan 8.270 nan 0.000 0.430 29 D N 0.851 121.237 120.400 -0.023 0.000 2.204 29 D HA -0.222 4.418 4.640 0.000 0.000 0.189 29 D C 2.173 178.470 176.300 -0.004 0.000 1.006 29 D CA 1.906 55.901 54.000 -0.009 0.000 0.855 29 D CB -0.458 40.342 40.800 -0.001 0.000 0.946 29 D HN 0.205 nan 8.370 nan 0.000 0.448 30 L N 0.082 121.304 121.223 -0.001 0.000 1.956 30 L HA -0.223 4.117 4.340 0.000 0.000 0.216 30 L C 2.616 179.486 176.870 0.000 0.000 1.073 30 L CA 0.812 55.666 54.840 0.024 0.000 0.762 30 L CB -0.859 41.217 42.059 0.027 0.000 0.889 30 L HN 0.076 nan 8.230 nan 0.000 0.433 31 L N 0.304 121.495 121.223 -0.052 0.000 1.929 31 L HA -0.315 4.025 4.340 0.000 0.000 0.229 31 L C 2.297 179.150 176.870 -0.028 0.000 1.086 31 L CA 2.197 56.998 54.840 -0.064 0.000 0.798 31 L CB -0.984 41.000 42.059 -0.124 0.000 0.898 31 L HN 0.297 nan 8.230 nan 0.000 0.436 32 D N -0.910 119.473 120.400 -0.029 0.000 2.248 32 D HA -0.273 4.367 4.640 0.000 0.000 0.189 32 D C 1.825 178.113 176.300 -0.020 0.000 1.011 32 D CA 2.385 56.373 54.000 -0.019 0.000 0.868 32 D CB -0.581 40.210 40.800 -0.016 0.000 0.931 32 D HN 0.542 nan 8.370 nan 0.000 0.449 33 T N 1.474 116.021 114.554 -0.012 0.000 2.452 33 T HA -0.206 4.144 4.350 0.000 0.000 0.251 33 T C 2.005 176.696 174.700 -0.014 0.000 1.232 33 T CA 2.322 64.416 62.100 -0.011 0.000 1.226 33 T CB -0.815 68.065 68.868 0.019 0.000 0.864 33 T HN 0.319 nan 8.240 nan 0.000 0.399 34 A N 2.027 124.867 122.820 0.033 0.000 1.893 34 A HA -0.167 4.153 4.320 0.000 0.000 0.222 34 A C 2.553 180.169 177.584 0.053 0.000 1.309 34 A CA 3.304 55.393 52.037 0.087 0.000 0.681 34 A CB -1.662 17.395 19.000 0.096 0.000 0.842 34 A HN 0.758 nan 8.150 nan 0.000 0.468 35 A N -0.336 122.499 122.820 0.026 0.000 2.067 35 A HA -0.026 4.294 4.320 0.000 0.000 0.218 35 A C 2.265 179.829 177.584 -0.033 0.000 1.395 35 A CA 3.119 55.162 52.037 0.010 0.000 0.821 35 A CB -1.540 17.459 19.000 -0.002 0.000 0.822 35 A HN 1.816 nan 8.150 nan 0.000 0.502 36 A N -1.208 121.575 122.820 -0.062 0.000 2.081 36 A HA 0.394 4.714 4.320 0.000 0.000 0.213 36 A C 1.300 178.768 177.584 -0.194 0.000 1.374 36 A CA 0.855 52.833 52.037 -0.097 0.000 1.203 36 A CB -0.795 18.161 19.000 -0.073 0.000 0.786 36 A HN 0.522 nan 8.150 nan 0.000 0.535 37 L N -3.321 117.711 121.223 -0.319 0.000 2.685 37 L HA 0.196 4.536 4.340 0.000 0.000 0.235 37 L C 0.763 176.985 176.870 -1.080 0.000 1.070 37 L CA 0.486 54.892 54.840 -0.724 0.000 0.888 37 L CB 0.317 41.825 42.059 -0.918 0.000 1.203 37 L HN 0.530 nan 8.230 nan 0.000 0.499 38 Y N -1.929 118.331 120.300 -0.067 0.000 2.729 38 Y HA 0.247 4.797 4.550 0.000 0.000 0.266 38 Y C 1.815 177.673 175.900 -0.070 0.000 1.064 38 Y CA -0.830 57.220 58.100 -0.083 0.000 1.251 38 Y CB -0.085 38.302 38.460 -0.120 0.000 1.379 38 Y HN -0.119 nan 8.280 nan 0.000 0.569 39 R N 1.654 122.166 120.500 0.021 0.000 2.261 39 R HA -0.304 4.036 4.340 0.000 0.000 0.252 39 R C 1.072 177.384 176.300 0.019 0.000 1.116 39 R CA 2.860 58.969 56.100 0.015 0.000 0.942 39 R CB -0.353 29.940 30.300 -0.012 0.000 0.932 39 R HN 0.349 nan 8.270 nan 0.000 0.441 40 D N -0.251 120.154 120.400 0.009 0.000 2.182 40 D HA -0.261 4.379 4.640 0.000 0.000 0.193 40 D C 1.822 178.131 176.300 0.015 0.000 0.999 40 D CA 1.914 55.920 54.000 0.009 0.000 0.850 40 D CB -0.719 40.083 40.800 0.004 0.000 0.994 40 D HN 0.524 nan 8.370 nan 0.000 0.450 41 A N 1.192 124.022 122.820 0.018 0.000 1.927 41 A HA -0.211 4.109 4.320 0.000 0.000 0.220 41 A C 2.602 180.171 177.584 -0.024 0.000 1.185 41 A CA 1.587 53.617 52.037 -0.011 0.000 0.639 41 A CB -1.061 17.914 19.000 -0.042 0.000 0.820 41 A HN 0.282 nan 8.150 nan 0.000 0.451 42 L N -0.870 120.348 121.223 -0.009 0.000 2.021 42 L HA -0.213 4.127 4.340 0.000 0.000 0.215 42 L C 1.340 178.225 176.870 0.026 0.000 1.074 42 L CA 1.658 56.498 54.840 -0.000 0.000 0.760 42 L CB -0.714 41.364 42.059 0.032 0.000 0.889 42 L HN 0.453 nan 8.230 nan 0.000 0.433 43 E N 0.019 120.235 120.200 0.027 0.000 2.354 43 E HA 0.135 4.485 4.350 0.000 0.000 0.252 43 E C -0.138 176.482 176.600 0.033 0.000 1.330 43 E CA -0.249 56.171 56.400 0.033 0.000 1.658 43 E CB 0.488 30.204 29.700 0.027 0.000 1.460 43 E HN 0.126 nan 8.360 nan 0.000 0.435 44 S N 0.731 116.456 115.700 0.041 0.000 2.532 44 S HA 0.377 4.847 4.470 0.000 0.000 0.301 44 S C -2.138 172.505 174.600 0.070 0.000 1.083 44 S CA -1.704 56.523 58.200 0.044 0.000 1.025 44 S CB 1.055 64.274 63.200 0.031 0.000 1.056 44 S HN -0.049 nan 8.310 nan 0.000 0.494 45 P HA 0.237 nan 4.420 nan 0.000 0.258 45 P C -0.884 176.482 177.300 0.109 0.000 1.319 45 P CA 0.489 63.640 63.100 0.085 0.000 0.785 45 P CB 0.066 31.799 31.700 0.055 0.000 1.252 46 E N 0.353 120.612 120.200 0.099 0.000 2.316 46 E HA 0.095 4.445 4.350 0.000 0.000 0.254 46 E C -0.014 176.626 176.600 0.067 0.000 0.902 46 E CA -0.387 56.020 56.400 0.013 0.000 0.801 46 E CB 0.588 30.267 29.700 -0.034 0.000 1.270 46 E HN 0.377 nan 8.360 nan 0.000 0.414 47 H N 1.547 120.668 119.070 0.086 0.000 3.109 47 H HA 0.260 4.816 4.556 0.000 0.000 0.298 47 H C 1.204 176.567 175.328 0.058 0.000 1.248 47 H CA 0.387 56.505 56.048 0.117 0.000 1.204 47 H CB -0.710 29.082 29.762 0.049 0.000 1.367 47 H HN 0.491 nan 8.280 nan 0.000 0.592 48 A N 1.690 124.530 122.820 0.034 0.000 1.913 48 A HA -0.298 4.022 4.320 0.000 0.000 0.236 48 A C 1.587 179.044 177.584 -0.211 0.000 1.760 48 A CA 2.389 54.406 52.037 -0.034 0.000 0.740 48 A CB -0.833 18.267 19.000 0.166 0.000 0.847 48 A HN 0.661 nan 8.150 nan 0.000 0.508 49 S N -2.093 113.185 115.700 -0.702 0.000 2.503 49 S HA 0.594 5.064 4.470 0.000 0.000 0.301 49 S C -1.857 172.403 174.600 -0.567 0.000 1.087 49 S CA -1.089 56.698 58.200 -0.689 0.000 1.042 49 S CB 2.003 64.824 63.200 -0.632 0.000 1.043 49 S HN 0.006 nan 8.310 nan 0.000 0.489 50 P HA -0.203 nan 4.420 nan 0.000 0.215 50 P C 1.311 178.660 177.300 0.081 0.000 1.163 50 P CA 1.626 64.671 63.100 -0.092 0.000 0.894 50 P CB -0.168 31.397 31.700 -0.225 0.000 0.791 51 H N -0.901 118.241 119.070 0.119 0.000 2.286 51 H HA -0.250 4.306 4.556 0.000 0.000 0.284 51 H C 2.052 177.537 175.328 0.261 0.000 1.116 51 H CA 2.126 58.110 56.048 -0.106 0.000 1.175 51 H CB -1.476 28.022 29.762 -0.439 0.000 1.347 51 H HN 0.470 nan 8.280 nan 0.000 0.475 52 H N -0.123 119.061 119.070 0.189 0.000 2.355 52 H HA -0.153 4.403 4.556 0.000 0.000 0.293 52 H C 2.414 177.825 175.328 0.139 0.000 1.060 52 H CA 1.351 57.474 56.048 0.125 0.000 1.167 52 H CB -0.512 29.304 29.762 0.091 0.000 1.376 52 H HN 0.243 nan 8.280 nan 0.000 0.549 53 T N 1.019 115.731 114.554 0.265 0.000 2.567 53 T HA -0.355 3.995 4.350 0.000 0.000 0.261 53 T C 2.276 177.057 174.700 0.134 0.000 1.123 53 T CA 1.725 63.916 62.100 0.150 0.000 1.166 53 T CB -0.821 68.096 68.868 0.083 0.000 0.860 53 T HN 0.555 nan 8.240 nan 0.000 0.436 54 A N 1.849 124.777 122.820 0.180 0.000 1.849 54 A HA -0.142 4.178 4.320 0.000 0.000 0.216 54 A C 2.156 179.775 177.584 0.058 0.000 1.225 54 A CA 2.287 54.398 52.037 0.123 0.000 0.653 54 A CB -1.351 17.785 19.000 0.226 0.000 0.844 54 A HN 0.494 nan 8.150 nan 0.000 0.453 55 L N 0.305 121.589 121.223 0.101 0.000 2.320 55 L HA -0.415 3.925 4.340 0.000 0.000 0.243 55 L C 2.586 179.483 176.870 0.045 0.000 1.131 55 L CA 3.771 58.649 54.840 0.063 0.000 0.843 55 L CB -0.984 41.166 42.059 0.153 0.000 0.976 55 L HN 0.659 nan 8.230 nan 0.000 0.437 56 R N -0.707 119.839 120.500 0.077 0.000 2.134 56 R HA -0.246 4.094 4.340 0.000 0.000 0.248 56 R C 1.920 178.266 176.300 0.077 0.000 1.143 56 R CA 2.017 58.162 56.100 0.075 0.000 0.957 56 R CB -1.664 28.680 30.300 0.073 0.000 0.867 56 R HN 0.657 nan 8.270 nan 0.000 0.441 57 Q N 1.120 120.954 119.800 0.057 0.000 1.998 57 Q HA -0.135 4.205 4.340 0.000 0.000 0.209 57 Q C 2.379 178.443 176.000 0.107 0.000 1.002 57 Q CA 2.271 58.110 55.803 0.060 0.000 0.858 57 Q CB -0.867 27.883 28.738 0.019 0.000 0.932 57 Q HN 0.525 nan 8.270 nan 0.000 0.416 58 A N 0.865 123.721 122.820 0.061 0.000 1.917 58 A HA -0.213 4.107 4.320 0.000 0.000 0.219 58 A C 2.247 180.004 177.584 0.288 0.000 1.182 58 A CA 1.652 53.783 52.037 0.156 0.000 0.633 58 A CB -0.863 18.114 19.000 -0.039 0.000 0.819 58 A HN 0.353 nan 8.150 nan 0.000 0.448 59 I N -0.842 119.832 120.570 0.173 0.000 2.036 59 I HA -0.282 3.888 4.170 0.000 0.000 0.231 59 I C 2.454 178.722 176.117 0.251 0.000 1.044 59 I CA 1.699 63.113 61.300 0.190 0.000 1.315 59 I CB -0.708 37.363 38.000 0.118 0.000 1.051 59 I HN 0.539 nan 8.210 nan 0.000 0.391 60 L N 1.130 122.456 121.223 0.172 0.000 1.981 60 L HA -0.365 3.975 4.340 0.000 0.000 0.237 60 L C 2.750 179.722 176.870 0.171 0.000 1.095 60 L CA 2.566 57.493 54.840 0.144 0.000 0.820 60 L CB -0.687 41.430 42.059 0.097 0.000 0.914 60 L HN 0.373 nan 8.230 nan 0.000 0.442 61 A N -0.936 121.988 122.820 0.174 0.000 1.920 61 A HA -0.385 3.935 4.320 0.000 0.000 0.229 61 A C 1.924 179.600 177.584 0.154 0.000 1.516 61 A CA 2.973 55.119 52.037 0.182 0.000 0.714 61 A CB -1.947 17.231 19.000 0.297 0.000 0.845 61 A HN 0.898 nan 8.150 nan 0.000 0.493 62 W N -0.411 120.938 121.300 0.083 0.000 2.463 62 W HA 0.146 4.806 4.660 0.000 0.000 0.316 62 W C 2.470 178.992 176.519 0.005 0.000 1.170 62 W CA 1.979 59.322 57.345 -0.002 0.000 1.355 62 W CB -0.773 28.715 29.460 0.046 0.000 1.159 62 W HN 0.357 nan 8.180 nan 0.000 0.487 63 G N 0.064 109.207 108.800 0.573 0.000 2.599 63 G HA2 -0.464 3.496 3.960 0.000 0.000 0.219 63 G HA3 -0.464 3.496 3.960 0.000 0.000 0.219 63 G C 1.058 175.992 174.900 0.056 0.000 1.193 63 G CA 1.803 47.140 45.100 0.394 0.000 0.778 63 G HN 0.368 nan 8.290 nan 0.000 0.589 64 D N -0.385 120.043 120.400 0.047 0.000 2.182 64 D HA -0.105 4.535 4.640 0.000 0.000 0.201 64 D C 2.313 178.553 176.300 -0.100 0.000 0.986 64 D CA 0.965 54.955 54.000 -0.016 0.000 0.847 64 D CB -0.200 40.605 40.800 0.008 0.000 0.942 64 D HN 0.211 nan 8.370 nan 0.000 0.467 65 L N 0.328 121.444 121.223 -0.179 0.000 1.961 65 L HA -0.089 4.251 4.340 0.000 0.000 0.210 65 L C 2.321 178.946 176.870 -0.409 0.000 1.072 65 L CA 2.289 56.947 54.840 -0.303 0.000 0.749 65 L CB -1.174 40.616 42.059 -0.449 0.000 0.889 65 L HN 0.243 nan 8.230 nan 0.000 0.432 66 M N -1.017 118.138 119.600 -0.742 0.000 2.108 66 M HA -0.244 4.236 4.480 0.000 0.000 0.261 66 M C 1.940 178.078 176.300 -0.269 0.000 1.066 66 M CA 2.493 57.405 55.300 -0.647 0.000 1.107 66 M CB -0.448 31.561 32.600 -0.986 0.000 1.356 66 M HN 0.415 nan 8.290 nan 0.000 0.406 67 T N 1.464 115.906 114.554 -0.186 0.000 2.802 67 T HA -0.178 4.172 4.350 0.000 0.000 0.269 67 T C 1.462 176.148 174.700 -0.023 0.000 1.062 67 T CA 1.663 63.724 62.100 -0.065 0.000 1.133 67 T CB -0.374 68.469 68.868 -0.041 0.000 0.852 67 T HN 0.483 nan 8.240 nan 0.000 0.485 68 L N 0.914 122.115 121.223 -0.038 0.000 2.200 68 L HA 0.499 4.839 4.340 0.000 0.000 0.200 68 L C 2.566 179.500 176.870 0.107 0.000 1.072 68 L CA 1.569 56.459 54.840 0.084 0.000 0.787 68 L CB -1.335 40.757 42.059 0.055 0.000 0.957 68 L HN 0.101 nan 8.230 nan 0.000 0.459 69 A N 0.094 122.887 122.820 -0.044 0.000 1.915 69 A HA -0.342 3.978 4.320 0.000 0.000 0.220 69 A C 2.368 179.936 177.584 -0.025 0.000 1.198 69 A CA 3.363 55.357 52.037 -0.071 0.000 0.647 69 A CB -1.738 17.157 19.000 -0.175 0.000 0.825 69 A HN 0.701 nan 8.150 nan 0.000 0.456 70 T N -4.510 110.041 114.554 -0.004 0.000 2.746 70 T HA -0.248 4.102 4.350 0.000 0.000 0.267 70 T C 1.599 176.349 174.700 0.085 0.000 1.039 70 T CA 1.604 63.720 62.100 0.026 0.000 1.142 70 T CB -0.619 68.269 68.868 0.033 0.000 0.866 70 T HN 0.670 nan 8.240 nan 0.000 0.444 71 W N 2.708 123.976 121.300 -0.053 0.000 2.304 71 W HA -0.226 4.434 4.660 0.000 0.000 0.315 71 W C 1.932 178.430 176.519 -0.035 0.000 1.233 71 W CA 1.210 58.531 57.345 -0.040 0.000 1.261 71 W CB -1.072 28.362 29.460 -0.043 0.000 1.150 71 W HN 0.125 nan 8.180 nan 0.000 0.494 72 V N 1.374 121.136 119.914 -0.254 0.000 2.311 72 V HA -0.307 3.813 4.120 0.000 0.000 0.259 72 V C 2.090 177.975 176.094 -0.348 0.000 1.086 72 V CA 2.197 64.232 62.300 -0.441 0.000 1.078 72 V CB -1.972 29.718 31.823 -0.221 0.000 0.668 72 V HN 0.466 nan 8.190 nan 0.000 0.452 73 G N -1.892 106.801 108.800 -0.178 0.000 3.530 73 G HA2 0.347 4.307 3.960 0.000 0.000 0.269 73 G HA3 0.347 4.307 3.960 0.000 0.000 0.269 73 G C 0.679 175.532 174.900 -0.079 0.000 1.314 73 G CA 0.777 45.809 45.100 -0.114 0.000 1.441 73 G HN 0.499 nan 8.290 nan 0.000 0.595 74 T N -0.480 113.994 114.554 -0.133 0.000 3.601 74 T HA -0.006 4.344 4.350 0.000 0.000 0.242 74 T C 1.491 176.169 174.700 -0.038 0.000 0.958 74 T CA -0.238 61.853 62.100 -0.016 0.000 1.120 74 T CB 0.004 68.973 68.868 0.168 0.000 1.154 74 T HN 0.189 nan 8.240 nan 0.000 0.375 75 N N 1.058 119.696 118.700 -0.103 0.000 2.434 75 N HA 0.327 5.067 4.740 0.000 0.000 0.196 75 N C -0.698 174.702 175.510 -0.183 0.000 1.183 75 N CA 0.117 53.158 53.050 -0.014 0.000 0.849 75 N CB 0.300 39.003 38.487 0.361 0.000 0.992 75 N HN 0.177 nan 8.380 nan 0.000 0.460 76 L N 0.299 121.363 121.223 -0.264 0.000 2.386 76 L HA 0.414 4.754 4.340 0.000 0.000 0.271 76 L C -1.033 175.753 176.870 -0.140 0.000 0.993 76 L CA -0.639 54.066 54.840 -0.227 0.000 0.819 76 L CB 1.743 43.611 42.059 -0.320 0.000 1.294 76 L HN -0.012 nan 8.230 nan 0.000 0.414 77 E N 3.369 123.509 120.200 -0.099 0.000 2.683 77 E HA 0.377 4.727 4.350 0.000 0.000 0.224 77 E C -1.426 175.137 176.600 -0.062 0.000 1.046 77 E CA 0.020 56.380 56.400 -0.068 0.000 0.811 77 E CB 0.701 30.373 29.700 -0.046 0.000 1.296 77 E HN 0.506 nan 8.360 nan 0.000 0.421 78 D N 1.920 122.280 120.400 -0.067 0.000 3.171 78 D HA 0.116 4.756 4.640 0.000 0.000 0.240 78 D C -2.269 173.998 176.300 -0.055 0.000 1.432 78 D CA -1.273 52.694 54.000 -0.056 0.000 0.892 78 D CB 0.813 41.577 40.800 -0.060 0.000 1.499 78 D HN 0.025 nan 8.370 nan 0.000 0.597 79 P HA -0.198 nan 4.420 nan 0.000 0.218 79 P C 1.256 178.535 177.300 -0.035 0.000 1.147 79 P CA 1.571 64.647 63.100 -0.040 0.000 0.827 79 P CB 0.305 31.987 31.700 -0.030 0.000 0.778 80 A N -0.927 121.873 122.820 -0.034 0.000 1.858 80 A HA -0.182 4.138 4.320 0.000 0.000 0.216 80 A C 2.313 179.878 177.584 -0.033 0.000 1.190 80 A CA 2.386 54.406 52.037 -0.029 0.000 0.617 80 A CB -1.294 17.689 19.000 -0.027 0.000 0.827 80 A HN 0.178 nan 8.150 nan 0.000 0.443 81 S N -1.553 114.121 115.700 -0.043 0.000 2.458 81 S HA 0.031 4.501 4.470 0.000 0.000 0.223 81 S C 1.958 176.524 174.600 -0.057 0.000 1.019 81 S CA 0.647 58.818 58.200 -0.048 0.000 0.937 81 S CB -0.128 63.039 63.200 -0.056 0.000 0.788 81 S HN 0.610 nan 8.310 nan 0.000 0.511 82 R N 1.690 122.150 120.500 -0.066 0.000 2.062 82 R HA -0.084 4.256 4.340 0.000 0.000 0.231 82 R C 0.747 177.013 176.300 -0.056 0.000 1.136 82 R CA 1.832 57.885 56.100 -0.079 0.000 0.948 82 R CB -0.252 29.993 30.300 -0.092 0.000 0.845 82 R HN 0.188 nan 8.270 nan 0.000 0.430 83 D N 0.016 120.392 120.400 -0.041 0.000 2.363 83 D HA -0.056 4.584 4.640 0.000 0.000 0.226 83 D C 1.198 177.489 176.300 -0.015 0.000 1.020 83 D CA 0.222 54.207 54.000 -0.026 0.000 0.892 83 D CB 0.333 41.121 40.800 -0.020 0.000 0.900 83 D HN 0.157 nan 8.370 nan 0.000 0.531 84 L N 0.081 121.293 121.223 -0.017 0.000 2.221 84 L HA 0.008 4.348 4.340 0.000 0.000 0.202 84 L C 2.104 178.980 176.870 0.010 0.000 1.074 84 L CA 0.743 55.581 54.840 -0.004 0.000 0.795 84 L CB -0.493 41.558 42.059 -0.013 0.000 0.960 84 L HN 0.063 nan 8.230 nan 0.000 0.458 85 V N -2.809 117.103 119.914 -0.003 0.000 2.324 85 V HA -0.242 3.878 4.120 0.000 0.000 0.250 85 V C 2.243 178.360 176.094 0.039 0.000 1.060 85 V CA 2.011 64.321 62.300 0.017 0.000 1.042 85 V CB -1.679 30.134 31.823 -0.017 0.000 0.650 85 V HN 0.238 nan 8.190 nan 0.000 0.450 86 V N 0.747 120.666 119.914 0.007 0.000 2.370 86 V HA -0.312 3.808 4.120 0.000 0.000 0.252 86 V C 2.869 178.977 176.094 0.023 0.000 1.068 86 V CA 2.519 64.821 62.300 0.003 0.000 1.061 86 V CB -1.291 30.529 31.823 -0.004 0.000 0.656 86 V HN 0.757 nan 8.190 nan 0.000 0.455 87 S N -0.808 114.917 115.700 0.042 0.000 2.404 87 S HA -0.312 4.158 4.470 0.000 0.000 0.216 87 S C 1.955 176.599 174.600 0.073 0.000 1.039 87 S CA 2.082 60.315 58.200 0.055 0.000 1.062 87 S CB -0.620 62.618 63.200 0.064 0.000 1.046 87 S HN 0.639 nan 8.310 nan 0.000 0.415 88 Y N 2.118 122.413 120.300 -0.009 0.000 2.173 88 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 88 Y C 1.901 177.794 175.900 -0.012 0.000 1.192 88 Y CA 1.879 59.974 58.100 -0.007 0.000 1.176 88 Y CB -0.781 37.671 38.460 -0.014 0.000 0.969 88 Y HN 0.160 nan 8.280 nan 0.000 0.519 89 V N 0.547 120.440 119.914 -0.035 0.000 2.238 89 V HA -0.328 3.792 4.120 0.000 0.000 0.235 89 V C 1.803 177.831 176.094 -0.110 0.000 1.037 89 V CA 2.168 64.395 62.300 -0.122 0.000 0.991 89 V CB -1.002 30.782 31.823 -0.065 0.000 0.638 89 V HN 0.295 nan 8.190 nan 0.000 0.457 90 N N -0.267 118.417 118.700 -0.026 0.000 2.659 90 N HA -0.116 4.624 4.740 0.000 0.000 0.194 90 N C 1.147 176.667 175.510 0.016 0.000 1.140 90 N CA 1.468 54.542 53.050 0.040 0.000 0.936 90 N CB -0.141 38.380 38.487 0.058 0.000 0.970 90 N HN 0.619 nan 8.380 nan 0.000 0.449 91 T N -1.550 112.974 114.554 -0.049 0.000 3.463 91 T HA 0.111 4.461 4.350 0.000 0.000 0.203 91 T C 1.170 175.798 174.700 -0.120 0.000 0.955 91 T CA -0.360 61.709 62.100 -0.052 0.000 1.230 91 T CB -0.110 68.741 68.868 -0.028 0.000 1.392 91 T HN 0.030 nan 8.240 nan 0.000 0.361 92 N N 1.514 120.066 118.700 -0.246 0.000 2.588 92 N HA -0.056 4.684 4.740 0.000 0.000 0.190 92 N C 1.422 176.700 175.510 -0.388 0.000 1.094 92 N CA 0.566 53.406 53.050 -0.350 0.000 0.921 92 N CB 0.007 38.136 38.487 -0.596 0.000 0.959 92 N HN 0.162 nan 8.380 nan 0.000 0.448 93 V N -0.820 118.892 119.914 -0.337 0.000 2.599 93 V HA 0.072 4.192 4.120 0.000 0.000 0.237 93 V C 2.436 178.493 176.094 -0.061 0.000 1.081 93 V CA 1.300 63.450 62.300 -0.249 0.000 1.107 93 V CB -0.906 30.736 31.823 -0.302 0.000 0.808 93 V HN 0.171 nan 8.190 nan 0.000 0.486 94 G N 0.993 109.799 108.800 0.010 0.000 2.545 94 G HA2 -0.323 3.637 3.960 0.000 0.000 0.222 94 G HA3 -0.323 3.637 3.960 0.000 0.000 0.222 94 G C 1.435 176.391 174.900 0.093 0.000 1.126 94 G CA 1.638 46.791 45.100 0.088 0.000 0.754 94 G HN 0.357 nan 8.290 nan 0.000 0.583 95 L N 0.831 122.082 121.223 0.048 0.000 2.002 95 L HA -0.217 4.123 4.340 0.000 0.000 0.242 95 L C 2.665 179.553 176.870 0.031 0.000 1.095 95 L CA 2.846 57.701 54.840 0.025 0.000 0.834 95 L CB -1.007 41.059 42.059 0.012 0.000 0.918 95 L HN 0.245 nan 8.230 nan 0.000 0.438 96 K N -1.279 119.189 120.400 0.115 0.000 2.242 96 K HA -0.226 4.095 4.320 0.000 0.000 0.206 96 K C 1.763 178.403 176.600 0.067 0.000 1.045 96 K CA 1.948 58.300 56.287 0.108 0.000 0.930 96 K CB -0.421 32.200 32.500 0.202 0.000 0.726 96 K HN 0.352 nan 8.250 nan 0.000 0.462 97 F N 0.581 120.498 119.950 -0.056 0.000 2.754 97 F HA 0.069 4.596 4.527 0.000 0.000 0.297 97 F C 2.131 177.863 175.800 -0.113 0.000 1.122 97 F CA 0.139 58.102 58.000 -0.062 0.000 1.400 97 F CB -0.052 38.959 39.000 0.019 0.000 1.117 97 F HN 0.012 nan 8.300 nan 0.000 0.587 98 R N 0.723 121.241 120.500 0.030 0.000 2.033 98 R HA -0.046 4.294 4.340 0.000 0.000 0.219 98 R C 2.169 178.427 176.300 -0.070 0.000 1.223 98 R CA 0.892 56.975 56.100 -0.028 0.000 0.971 98 R CB -1.375 28.918 30.300 -0.011 0.000 0.855 98 R HN 0.157 nan 8.270 nan 0.000 0.452 99 Q N 2.092 121.639 119.800 -0.422 0.000 2.082 99 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 99 Q C 2.072 178.115 176.000 0.071 0.000 1.002 99 Q CA 2.182 57.604 55.803 -0.634 0.000 0.868 99 Q CB -0.914 26.651 28.738 -1.956 0.000 0.931 99 Q HN 0.584 nan 8.270 nan 0.000 0.414 100 L N 0.185 121.373 121.223 -0.059 0.000 1.971 100 L HA -0.222 4.118 4.340 0.000 0.000 0.215 100 L C 2.668 179.534 176.870 -0.007 0.000 1.072 100 L CA 1.741 56.563 54.840 -0.030 0.000 0.758 100 L CB -0.560 41.354 42.059 -0.240 0.000 0.889 100 L HN 0.330 nan 8.230 nan 0.000 0.433 101 L N -0.068 121.130 121.223 -0.041 0.000 1.957 101 L HA -0.315 4.025 4.340 0.000 0.000 0.228 101 L C 2.229 179.157 176.870 0.097 0.000 1.086 101 L CA 2.922 57.757 54.840 -0.008 0.000 0.796 101 L CB -1.386 40.674 42.059 0.002 0.000 0.900 101 L HN 0.653 nan 8.230 nan 0.000 0.439 102 W N -0.038 121.262 121.300 -0.001 0.000 2.285 102 W HA -0.387 4.273 4.660 0.000 0.000 0.333 102 W C 2.408 178.978 176.519 0.085 0.000 1.290 102 W CA 2.629 59.997 57.345 0.038 0.000 1.234 102 W CB -1.430 28.057 29.460 0.045 0.000 1.154 102 W HN 0.401 nan 8.180 nan 0.000 0.463 103 F N 1.150 120.777 119.950 -0.539 0.000 2.064 103 F HA -0.462 4.065 4.527 0.000 0.000 0.292 103 F C 2.604 178.064 175.800 -0.567 0.000 1.107 103 F CA 3.095 60.572 58.000 -0.870 0.000 1.243 103 F CB -1.509 37.342 39.000 -0.249 0.000 0.949 103 F HN 0.058 nan 8.300 nan 0.000 0.506 104 H N 0.082 118.919 119.070 -0.388 0.000 2.265 104 H HA -0.187 4.369 4.556 0.000 0.000 0.295 104 H C 2.299 177.294 175.328 -0.555 0.000 1.084 104 H CA 2.461 58.231 56.048 -0.463 0.000 1.261 104 H CB -0.857 28.780 29.762 -0.209 0.000 1.360 104 H HN 0.425 nan 8.280 nan 0.000 0.487 105 I N -0.324 120.101 120.570 -0.242 0.000 2.091 105 I HA -0.409 3.761 4.170 0.000 0.000 0.240 105 I C 2.419 178.327 176.117 -0.349 0.000 1.046 105 I CA 1.784 62.947 61.300 -0.229 0.000 1.306 105 I CB -0.733 37.234 38.000 -0.054 0.000 1.018 105 I HN 0.163 nan 8.210 nan 0.000 0.404 106 S N 0.708 116.132 115.700 -0.459 0.000 2.414 106 S HA -0.357 4.113 4.470 0.000 0.000 0.241 106 S C 2.103 176.521 174.600 -0.303 0.000 1.079 106 S CA 1.747 59.724 58.200 -0.371 0.000 1.087 106 S CB -0.753 61.979 63.200 -0.779 0.000 0.927 106 S HN 0.633 nan 8.310 nan 0.000 0.456 107 A N 2.228 124.709 122.820 -0.565 0.000 1.827 107 A HA -0.094 4.226 4.320 0.000 0.000 0.215 107 A C 2.223 179.581 177.584 -0.377 0.000 1.212 107 A CA 1.926 53.635 52.037 -0.546 0.000 0.624 107 A CB -1.192 17.175 19.000 -1.054 0.000 0.853 107 A HN 0.550 nan 8.150 nan 0.000 0.450 108 L N -0.162 120.790 121.223 -0.452 0.000 2.103 108 L HA -0.218 4.122 4.340 0.000 0.000 0.215 108 L C 2.365 179.055 176.870 -0.301 0.000 1.080 108 L CA 3.214 57.828 54.840 -0.377 0.000 0.764 108 L CB -2.444 39.274 42.059 -0.568 0.000 0.890 108 L HN 0.557 nan 8.230 nan 0.000 0.435 109 T N -3.098 111.285 114.554 -0.285 0.000 2.674 109 T HA -0.088 4.262 4.350 0.000 0.000 0.265 109 T C 1.368 175.701 174.700 -0.611 0.000 1.039 109 T CA 1.769 63.652 62.100 -0.362 0.000 1.150 109 T CB -0.665 68.017 68.868 -0.310 0.000 0.864 109 T HN 0.374 nan 8.240 nan 0.000 0.427 110 F N 1.362 121.228 119.950 -0.141 0.000 2.432 110 F HA 0.656 5.183 4.527 0.000 0.000 0.247 110 F C 1.507 177.232 175.800 -0.124 0.000 0.972 110 F CA 0.297 58.229 58.000 -0.113 0.000 1.083 110 F CB 0.057 38.989 39.000 -0.114 0.000 1.285 110 F HN 0.606 nan 8.300 nan 0.000 0.693 111 G N -0.700 108.136 108.800 0.060 0.000 2.377 111 G HA2 0.281 4.241 3.960 0.000 0.000 0.297 111 G HA3 0.281 4.241 3.960 0.000 0.000 0.297 111 G C -0.463 174.396 174.900 -0.068 0.000 1.547 111 G CA -0.635 44.447 45.100 -0.030 0.000 0.833 111 G HN 0.183 nan 8.290 nan 0.000 0.583 112 R N 0.019 120.485 120.500 -0.056 0.000 2.221 112 R HA -0.098 4.242 4.340 0.000 0.000 0.215 112 R C 2.193 178.499 176.300 0.011 0.000 1.092 112 R CA 2.126 58.217 56.100 -0.015 0.000 0.858 112 R CB -0.448 29.900 30.300 0.080 0.000 0.791 112 R HN 0.608 nan 8.270 nan 0.000 0.442 113 E N 0.004 120.229 120.200 0.042 0.000 2.072 113 E HA -0.302 4.048 4.350 0.000 0.000 0.218 113 E C 1.962 178.592 176.600 0.049 0.000 1.051 113 E CA 2.492 58.924 56.400 0.054 0.000 0.880 113 E CB -1.040 28.689 29.700 0.047 0.000 0.783 113 E HN 0.748 nan 8.360 nan 0.000 0.473 114 T N 0.101 114.678 114.554 0.039 0.000 2.693 114 T HA -0.284 4.066 4.350 0.000 0.000 0.263 114 T C 2.125 176.846 174.700 0.035 0.000 1.046 114 T CA 2.727 64.850 62.100 0.038 0.000 1.160 114 T CB -1.168 67.727 68.868 0.044 0.000 0.853 114 T HN 0.034 nan 8.240 nan 0.000 0.462 115 V N 2.672 122.591 119.914 0.008 0.000 2.222 115 V HA -0.249 3.871 4.120 0.000 0.000 0.252 115 V C 2.829 178.998 176.094 0.124 0.000 1.060 115 V CA 2.435 64.741 62.300 0.011 0.000 1.027 115 V CB -1.078 30.677 31.823 -0.114 0.000 0.644 115 V HN 0.596 nan 8.190 nan 0.000 0.448 116 L N -0.435 120.865 121.223 0.129 0.000 2.173 116 L HA -0.447 3.893 4.340 0.000 0.000 0.239 116 L C 2.510 179.488 176.870 0.179 0.000 1.123 116 L CA 2.639 57.579 54.840 0.167 0.000 0.847 116 L CB -1.101 41.037 42.059 0.131 0.000 0.940 116 L HN 0.582 nan 8.230 nan 0.000 0.450 117 E N -0.384 119.905 120.200 0.149 0.000 2.063 117 E HA -0.368 3.982 4.350 0.000 0.000 0.221 117 E C 2.191 178.918 176.600 0.211 0.000 1.052 117 E CA 2.293 58.786 56.400 0.154 0.000 0.891 117 E CB -0.543 29.233 29.700 0.127 0.000 0.792 117 E HN 0.428 nan 8.360 nan 0.000 0.482 118 Y N 0.958 121.321 120.300 0.105 0.000 2.264 118 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 118 Y C 1.805 177.864 175.900 0.265 0.000 1.204 118 Y CA 1.825 60.016 58.100 0.152 0.000 1.228 118 Y CB -0.212 38.316 38.460 0.114 0.000 0.971 118 Y HN 0.120 nan 8.280 nan 0.000 0.538 119 L N -2.092 119.291 121.223 0.267 0.000 1.947 119 L HA -0.188 4.152 4.340 0.000 0.000 0.211 119 L C 2.345 179.348 176.870 0.222 0.000 1.098 119 L CA 1.040 56.039 54.840 0.265 0.000 0.767 119 L CB -1.288 40.951 42.059 0.300 0.000 0.891 119 L HN -0.115 nan 8.230 nan 0.000 0.436 120 V N 0.713 120.738 119.914 0.185 0.000 2.233 120 V HA -0.381 3.739 4.120 0.000 0.000 0.252 120 V C 2.775 178.938 176.094 0.114 0.000 1.063 120 V CA 2.356 64.739 62.300 0.139 0.000 1.032 120 V CB -1.113 30.777 31.823 0.111 0.000 0.645 120 V HN 0.752 nan 8.190 nan 0.000 0.446 121 S N 0.888 116.656 115.700 0.114 0.000 2.414 121 S HA -0.413 4.057 4.470 0.000 0.000 0.238 121 S C 1.871 176.520 174.600 0.082 0.000 1.055 121 S CA 2.287 60.546 58.200 0.099 0.000 1.174 121 S CB -1.317 61.957 63.200 0.123 0.000 1.087 121 S HN 0.581 nan 8.310 nan 0.000 0.428 122 F N 3.739 123.660 119.950 -0.049 0.000 2.087 122 F HA -0.047 4.480 4.527 0.000 0.000 0.299 122 F C 2.501 178.349 175.800 0.080 0.000 1.100 122 F CA 1.607 59.566 58.000 -0.069 0.000 1.226 122 F CB -1.241 37.570 39.000 -0.314 0.000 0.983 122 F HN 0.302 nan 8.300 nan 0.000 0.479 123 G N 0.309 109.061 108.800 -0.081 0.000 2.547 123 G HA2 -0.315 3.645 3.960 0.000 0.000 0.221 123 G HA3 -0.315 3.645 3.960 0.000 0.000 0.221 123 G C 1.689 176.492 174.900 -0.161 0.000 1.140 123 G CA 1.776 46.822 45.100 -0.090 0.000 0.760 123 G HN 0.428 nan 8.290 nan 0.000 0.583 124 V N -0.525 119.333 119.914 -0.093 0.000 2.244 124 V HA -0.124 3.996 4.120 0.000 0.000 0.244 124 V C 2.217 178.247 176.094 -0.106 0.000 1.042 124 V CA 1.839 64.097 62.300 -0.070 0.000 1.006 124 V CB -0.985 30.826 31.823 -0.019 0.000 0.641 124 V HN 0.629 nan 8.190 nan 0.000 0.446 125 W N 0.912 122.023 121.300 -0.315 0.000 2.285 125 W HA -0.372 4.288 4.660 -0.000 0.000 0.333 125 W C 2.291 178.572 176.519 -0.395 0.000 1.290 125 W CA 2.543 59.696 57.345 -0.320 0.000 1.234 125 W CB -0.555 28.708 29.460 -0.328 0.000 1.154 125 W HN 0.276 nan 8.180 nan 0.000 0.463 126 I N 1.523 122.137 120.570 0.074 0.000 2.176 126 I HA -0.414 3.756 4.170 0.000 0.000 0.219 126 I C 2.519 178.616 176.117 -0.033 0.000 0.989 126 I CA 2.564 63.959 61.300 0.159 0.000 1.312 126 I CB -1.391 36.440 38.000 -0.281 0.000 1.024 126 I HN 0.187 nan 8.210 nan 0.000 0.381 127 R N -0.259 120.202 120.500 -0.066 0.000 2.234 127 R HA -0.205 4.135 4.340 0.000 0.000 0.262 127 R C 0.680 176.914 176.300 -0.110 0.000 1.150 127 R CA 1.836 57.902 56.100 -0.056 0.000 0.981 127 R CB -2.158 28.110 30.300 -0.055 0.000 0.899 127 R HN 0.557 nan 8.270 nan 0.000 0.458 128 T N 3.650 118.102 114.554 -0.170 0.000 2.829 128 T HA 0.098 4.448 4.350 0.000 0.000 0.293 128 T C -2.218 172.312 174.700 -0.283 0.000 0.970 128 T CA -0.938 61.036 62.100 -0.210 0.000 1.168 128 T CB 0.836 69.556 68.868 -0.246 0.000 0.911 128 T HN 0.013 nan 8.240 nan 0.000 0.535 129 P HA -0.046 nan 4.420 nan 0.000 0.267 129 P C -1.718 175.403 177.300 -0.298 0.000 1.175 129 P CA -0.928 62.020 63.100 -0.253 0.000 0.763 129 P CB 0.047 31.574 31.700 -0.288 0.000 0.795 130 P HA -0.281 nan 4.420 nan 0.000 0.215 130 P C 1.246 178.443 177.300 -0.172 0.000 1.163 130 P CA 2.382 65.369 63.100 -0.188 0.000 0.894 130 P CB -0.383 31.247 31.700 -0.117 0.000 0.791 131 A N -2.328 120.368 122.820 -0.207 0.000 1.972 131 A HA -0.199 4.121 4.320 0.000 0.000 0.219 131 A C 2.040 179.654 177.584 0.050 0.000 1.169 131 A CA 1.450 53.408 52.037 -0.131 0.000 0.635 131 A CB -1.549 17.321 19.000 -0.216 0.000 0.810 131 A HN 0.263 nan 8.150 nan 0.000 0.446 132 Y N -0.265 119.950 120.300 -0.142 0.000 2.259 132 Y HA 0.048 4.598 4.550 0.000 0.000 0.285 132 Y C 1.167 176.943 175.900 -0.208 0.000 1.130 132 Y CA -0.107 57.903 58.100 -0.149 0.000 1.144 132 Y CB -0.233 38.141 38.460 -0.143 0.000 1.093 132 Y HN 0.267 nan 8.280 nan 0.000 0.507 133 R N 3.085 123.493 120.500 -0.155 0.000 2.763 133 R HA -0.017 4.323 4.340 0.000 0.000 0.348 133 R C -3.042 173.062 176.300 -0.326 0.000 0.826 133 R CA -0.931 54.907 56.100 -0.436 0.000 1.109 133 R CB -0.983 28.729 30.300 -0.980 0.000 0.889 133 R HN -0.003 nan 8.270 nan 0.000 0.402 134 P HA 0.040 nan 4.420 nan 0.000 0.263 134 P C -1.998 175.411 177.300 0.182 0.000 1.195 134 P CA -1.133 61.980 63.100 0.021 0.000 0.762 134 P CB 0.747 32.474 31.700 0.045 0.000 0.799 135 P HA -0.205 nan 4.420 nan 0.000 0.220 135 P C 0.258 177.755 177.300 0.329 0.000 1.142 135 P CA 1.292 64.594 63.100 0.338 0.000 0.801 135 P CB -0.226 31.581 31.700 0.178 0.000 0.764 136 N N -0.079 118.775 118.700 0.257 0.000 2.605 136 N HA 0.228 4.968 4.740 0.000 0.000 0.282 136 N C -0.062 175.610 175.510 0.270 0.000 1.206 136 N CA -0.176 52.986 53.050 0.188 0.000 1.074 136 N CB -0.464 38.102 38.487 0.132 0.000 1.434 136 N HN 0.015 nan 8.380 nan 0.000 0.506 137 A N 3.270 126.175 122.820 0.142 0.000 2.327 137 A HA 0.450 4.770 4.320 0.000 0.000 0.255 137 A C -1.967 175.611 177.584 -0.011 0.000 1.099 137 A CA -0.959 50.997 52.037 -0.135 0.000 0.801 137 A CB -0.180 18.353 19.000 -0.778 0.000 1.062 137 A HN 0.453 nan 8.150 nan 0.000 0.496 138 P HA 0.459 nan 4.420 nan 0.000 0.271 138 P C -0.953 176.576 177.300 0.382 0.000 1.218 138 P CA 0.377 63.596 63.100 0.198 0.000 0.780 138 P CB 0.444 32.244 31.700 0.167 0.000 0.901 139 I N 1.521 122.300 120.570 0.349 0.000 2.802 139 I HA 0.219 4.389 4.170 0.000 0.000 0.298 139 I C -0.143 175.821 176.117 -0.256 0.000 1.176 139 I CA -1.159 60.202 61.300 0.101 0.000 1.025 139 I CB 1.849 39.866 38.000 0.028 0.000 1.243 139 I HN 0.094 nan 8.210 nan 0.000 0.424 140 L N 4.422 125.264 121.223 -0.634 0.000 2.660 140 L HA -0.046 4.294 4.340 0.000 0.000 0.272 140 L C 1.129 177.749 176.870 -0.415 0.000 1.194 140 L CA 0.266 54.593 54.840 -0.856 0.000 0.945 140 L CB -0.053 41.630 42.059 -0.626 0.000 1.212 140 L HN 0.834 nan 8.230 nan 0.000 0.490 141 S N 2.368 117.799 115.700 -0.449 0.000 2.298 141 S HA 0.358 4.828 4.470 0.000 0.000 0.245 141 S C 0.622 175.356 174.600 0.223 0.000 1.230 141 S CA -0.450 57.720 58.200 -0.049 0.000 1.009 141 S CB 0.618 63.789 63.200 -0.048 0.000 1.019 141 S HN 0.559 nan 8.310 nan 0.000 0.459 142 T N 0.246 114.887 114.554 0.144 0.000 3.057 142 T HA 0.436 4.786 4.350 0.000 0.000 0.312 142 T C 1.333 176.122 174.700 0.150 0.000 1.227 142 T CA -0.511 61.676 62.100 0.144 0.000 0.929 142 T CB -0.189 68.729 68.868 0.083 0.000 1.986 142 T HN 0.435 nan 8.240 nan 0.000 0.579 143 L N -0.121 121.158 121.223 0.093 0.000 2.265 143 L HA 0.225 4.565 4.340 0.000 0.000 0.195 143 L C -0.810 176.096 176.870 0.061 0.000 1.083 143 L CA -0.121 54.764 54.840 0.075 0.000 0.798 143 L CB -1.432 40.655 42.059 0.047 0.000 0.989 143 L HN 0.485 nan 8.230 nan 0.000 0.472 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 63.124 63.100 0.040 0.000 0.800 144 P CB 0.000 31.720 31.700 0.033 0.000 0.726