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 1zoy_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.706 174.700 0.009 0.000 1.109 6 T CA 0.000 62.106 62.100 0.010 0.000 1.349 6 T CB 0.000 68.875 68.868 0.011 0.000 0.612 7 T N 1.587 116.149 114.554 0.013 0.000 2.897 7 T HA 0.739 5.090 4.350 0.000 0.000 0.278 7 T C 1.919 176.627 174.700 0.013 0.000 0.981 7 T CA 0.042 62.148 62.100 0.011 0.000 0.973 7 T CB 1.033 69.908 68.868 0.013 0.000 1.092 7 T HN 0.885 nan 8.240 nan 0.000 0.543 8 A N 0.622 123.448 122.820 0.009 0.000 1.908 8 A HA -0.089 4.231 4.320 0.000 0.000 0.218 8 A C 2.354 179.951 177.584 0.021 0.000 1.181 8 A CA 2.147 54.188 52.037 0.007 0.000 0.627 8 A CB -1.028 17.973 19.000 0.001 0.000 0.818 8 A HN 0.975 nan 8.150 nan 0.000 0.445 9 K N -0.235 120.182 120.400 0.028 0.000 2.025 9 K HA -0.167 4.153 4.320 0.000 0.000 0.207 9 K C 1.931 178.567 176.600 0.060 0.000 1.049 9 K CA 1.602 57.916 56.287 0.045 0.000 0.933 9 K CB -0.197 32.325 32.500 0.037 0.000 0.714 9 K HN 0.638 nan 8.250 nan 0.000 0.438 10 E N 0.386 120.614 120.200 0.047 0.000 2.110 10 E HA -0.208 4.142 4.350 0.000 0.000 0.193 10 E C 1.924 178.561 176.600 0.062 0.000 0.988 10 E CA 1.257 57.688 56.400 0.052 0.000 0.804 10 E CB -0.000 29.722 29.700 0.036 0.000 0.745 10 E HN 0.424 nan 8.360 nan 0.000 0.458 11 E N 0.512 120.741 120.200 0.048 0.000 2.077 11 E HA -0.163 4.187 4.350 0.000 0.000 0.193 11 E C 2.066 178.713 176.600 0.078 0.000 0.989 11 E CA 1.035 57.462 56.400 0.046 0.000 0.800 11 E CB -0.040 29.669 29.700 0.014 0.000 0.746 11 E HN 0.251 nan 8.360 nan 0.000 0.452 12 M N 0.377 120.032 119.600 0.092 0.000 2.132 12 M HA -0.158 4.322 4.480 0.000 0.000 0.263 12 M C 2.316 178.802 176.300 0.310 0.000 1.065 12 M CA 1.106 56.507 55.300 0.169 0.000 1.122 12 M CB -0.009 32.700 32.600 0.182 0.000 1.365 12 M HN -0.023 nan 8.290 nan 0.000 0.411 13 E N 0.639 120.979 120.200 0.234 0.000 2.058 13 E HA -0.192 4.158 4.350 0.000 0.000 0.194 13 E C 2.037 178.757 176.600 0.199 0.000 0.997 13 E CA 1.480 58.018 56.400 0.230 0.000 0.801 13 E CB -0.124 29.657 29.700 0.135 0.000 0.746 13 E HN 0.460 nan 8.360 nan 0.000 0.450 14 R N -0.595 119.987 120.500 0.136 0.000 2.091 14 R HA -0.161 4.179 4.340 0.000 0.000 0.238 14 R C 2.401 178.742 176.300 0.069 0.000 1.136 14 R CA 1.394 57.546 56.100 0.087 0.000 0.959 14 R CB -0.564 29.774 30.300 0.063 0.000 0.856 14 R HN 0.180 nan 8.270 nan 0.000 0.437 15 F N 0.144 120.041 119.950 -0.088 0.000 2.095 15 F HA -0.239 4.288 4.527 0.000 0.000 0.298 15 F C 1.670 177.289 175.800 -0.302 0.000 1.104 15 F CA 1.520 59.366 58.000 -0.257 0.000 1.232 15 F CB -0.376 38.362 39.000 -0.436 0.000 0.987 15 F HN -0.004 nan 8.300 nan 0.000 0.475 16 W N 0.851 122.159 121.300 0.013 0.000 2.418 16 W HA -0.061 4.599 4.660 0.000 0.000 0.292 16 W C 2.358 178.802 176.519 -0.125 0.000 1.213 16 W CA 1.390 58.674 57.345 -0.102 0.000 1.283 16 W CB -0.863 28.635 29.460 0.063 0.000 1.119 16 W HN 0.003 nan 8.180 nan 0.000 0.542 17 N N 0.366 119.146 118.700 0.132 0.000 2.223 17 N HA -0.194 4.546 4.740 0.000 0.000 0.185 17 N C 1.745 177.243 175.510 -0.019 0.000 1.016 17 N CA 1.165 54.252 53.050 0.061 0.000 0.863 17 N CB -0.224 38.298 38.487 0.059 0.000 0.983 17 N HN 0.162 nan 8.380 nan 0.000 0.429 18 K N 1.025 121.369 120.400 -0.094 0.000 2.076 18 K HA -0.007 4.313 4.320 0.000 0.000 0.204 18 K C 1.481 177.974 176.600 -0.178 0.000 1.051 18 K CA 0.926 57.135 56.287 -0.131 0.000 0.949 18 K CB 0.203 32.610 32.500 -0.154 0.000 0.726 18 K HN 0.129 nan 8.250 nan 0.000 0.443 19 N N 0.957 119.469 118.700 -0.314 0.000 2.207 19 N HA -0.070 4.670 4.740 0.000 0.000 0.182 19 N C 2.012 177.449 175.510 -0.122 0.000 1.020 19 N CA 0.896 53.769 53.050 -0.295 0.000 0.858 19 N CB -0.081 38.058 38.487 -0.580 0.000 0.991 19 N HN 0.169 nan 8.380 nan 0.000 0.427 20 L N 0.491 121.692 121.223 -0.037 0.000 2.042 20 L HA -0.072 4.268 4.340 0.000 0.000 0.210 20 L C 1.486 178.360 176.870 0.007 0.000 1.076 20 L CA 0.963 55.826 54.840 0.038 0.000 0.749 20 L CB -0.680 41.437 42.059 0.097 0.000 0.893 20 L HN 0.134 nan 8.230 nan 0.000 0.432 21 G N 0.049 108.844 108.800 -0.009 0.000 3.506 21 G HA2 0.365 4.325 3.960 0.000 0.000 0.268 21 G HA3 0.365 4.325 3.960 0.000 0.000 0.268 21 G C -0.144 174.741 174.900 -0.025 0.000 0.959 21 G CA 0.333 45.426 45.100 -0.011 0.000 1.823 21 G HN 0.347 nan 8.290 nan 0.000 0.615 22 S N -0.227 115.458 115.700 -0.025 0.000 2.636 22 S HA 0.289 4.760 4.470 0.000 0.000 0.266 22 S C -0.012 174.576 174.600 -0.020 0.000 1.147 22 S CA -0.885 57.297 58.200 -0.030 0.000 0.815 22 S CB 1.115 64.284 63.200 -0.052 0.000 1.119 22 S HN 0.274 nan 8.310 nan 0.000 0.470 23 N N 0.089 118.779 118.700 -0.018 0.000 2.327 23 N HA 0.113 4.853 4.740 0.000 0.000 0.231 23 N C -0.304 175.199 175.510 -0.011 0.000 1.130 23 N CA -0.467 52.577 53.050 -0.010 0.000 0.845 23 N CB -0.206 38.277 38.487 -0.007 0.000 1.073 23 N HN 0.467 nan 8.380 nan 0.000 0.496 24 R N 2.012 122.499 120.500 -0.022 0.000 2.347 24 R HA 0.272 4.612 4.340 0.000 0.000 0.304 24 R C -1.843 174.453 176.300 -0.007 0.000 1.072 24 R CA -0.959 55.127 56.100 -0.023 0.000 0.980 24 R CB 0.545 30.815 30.300 -0.050 0.000 0.986 24 R HN 0.285 nan 8.270 nan 0.000 0.448 25 P HA 0.204 nan 4.420 nan 0.000 0.287 25 P C -0.809 176.510 177.300 0.033 0.000 1.270 25 P CA -0.548 62.565 63.100 0.022 0.000 0.844 25 P CB 1.085 32.798 31.700 0.022 0.000 1.068 26 L N 1.752 123.008 121.223 0.056 0.000 2.290 26 L HA 0.164 4.505 4.340 0.000 0.000 0.284 26 L C 1.130 178.060 176.870 0.099 0.000 1.078 26 L CA -0.450 54.437 54.840 0.080 0.000 0.815 26 L CB 0.934 43.059 42.059 0.109 0.000 1.162 26 L HN 0.536 nan 8.230 nan 0.000 0.435 27 S N 4.799 120.554 115.700 0.091 0.000 2.560 27 S HA 0.253 4.723 4.470 0.000 0.000 0.284 27 S C -2.080 172.618 174.600 0.164 0.000 1.327 27 S CA -1.251 57.005 58.200 0.094 0.000 1.055 27 S CB 0.161 63.404 63.200 0.073 0.000 0.868 27 S HN 0.427 nan 8.310 nan 0.000 0.506 28 P HA 0.151 nan 4.420 nan 0.000 0.269 28 P C 0.105 177.479 177.300 0.123 0.000 1.217 28 P CA -0.027 63.098 63.100 0.042 0.000 0.783 28 P CB 0.448 32.133 31.700 -0.025 0.000 0.898 29 H N 2.093 121.171 119.070 0.015 0.000 4.819 29 H HA 0.065 4.621 4.556 0.000 0.000 0.100 29 H C 1.752 177.069 175.328 -0.018 0.000 1.259 29 H CA -0.043 55.999 56.048 -0.009 0.000 0.709 29 H CB -0.858 28.881 29.762 -0.038 0.000 1.480 29 H HN 0.230 nan 8.280 nan 0.000 0.183 30 I N 1.245 121.792 120.570 -0.039 0.000 2.399 30 I HA -0.146 4.024 4.170 0.000 0.000 0.254 30 I C 1.461 177.535 176.117 -0.071 0.000 1.146 30 I CA 1.683 62.940 61.300 -0.072 0.000 1.412 30 I CB -2.026 36.010 38.000 0.060 0.000 1.076 30 I HN 0.210 nan 8.210 nan 0.000 0.432 31 T N 2.142 116.635 114.554 -0.102 0.000 2.995 31 T HA 0.084 4.434 4.350 0.000 0.000 0.269 31 T C 1.692 176.384 174.700 -0.014 0.000 1.091 31 T CA 1.791 63.873 62.100 -0.031 0.000 1.128 31 T CB -0.181 68.644 68.868 -0.071 0.000 0.891 31 T HN 0.691 nan 8.240 nan 0.000 0.492 32 I N -4.083 116.467 120.570 -0.033 0.000 4.471 32 I HA 0.412 4.582 4.170 0.000 0.000 0.326 32 I C 0.300 176.387 176.117 -0.051 0.000 1.300 32 I CA -0.871 60.418 61.300 -0.019 0.000 1.237 32 I CB -0.357 37.645 38.000 0.004 0.000 1.195 32 I HN -0.131 nan 8.210 nan 0.000 0.427 33 Y N 3.702 123.880 120.300 -0.204 0.000 2.511 33 Y HA 0.278 4.828 4.550 0.000 0.000 0.332 33 Y C 1.008 176.682 175.900 -0.376 0.000 1.177 33 Y CA -0.279 57.667 58.100 -0.257 0.000 1.422 33 Y CB 0.412 38.703 38.460 -0.282 0.000 1.271 33 Y HN 0.157 nan 8.280 nan 0.000 0.550 34 R N 5.527 125.619 120.500 -0.680 0.000 2.370 34 R HA 0.041 4.381 4.340 0.000 0.000 0.309 34 R C -1.122 175.014 176.300 -0.272 0.000 1.059 34 R CA -0.207 55.652 56.100 -0.401 0.000 0.981 34 R CB 0.235 30.323 30.300 -0.353 0.000 0.972 34 R HN 0.705 nan 8.270 nan 0.000 0.437 35 W N 3.285 124.590 121.300 0.009 0.000 2.181 35 W HA 0.095 4.755 4.660 0.000 0.000 0.335 35 W C 0.397 176.943 176.519 0.045 0.000 1.310 35 W CA 0.076 57.459 57.345 0.062 0.000 1.226 35 W CB 0.857 30.352 29.460 0.057 0.000 1.155 35 W HN 0.556 nan 8.180 nan 0.000 0.565 36 S N 2.111 118.012 115.700 0.334 0.000 2.599 36 S HA 0.361 4.831 4.470 0.000 0.000 0.287 36 S C 0.081 174.811 174.600 0.216 0.000 1.105 36 S CA -0.963 57.363 58.200 0.210 0.000 0.899 36 S CB 1.798 65.086 63.200 0.147 0.000 1.100 36 S HN 0.479 nan 8.310 nan 0.000 0.482 37 L N 1.849 123.166 121.223 0.157 0.000 1.990 37 L HA 0.076 4.416 4.340 0.000 0.000 0.213 37 L C -1.101 175.870 176.870 0.170 0.000 1.072 37 L CA 2.170 57.099 54.840 0.148 0.000 0.755 37 L CB -1.618 40.511 42.059 0.116 0.000 0.889 37 L HN 0.578 nan 8.230 nan 0.000 0.432 38 P HA -0.227 nan 4.420 nan 0.000 0.216 38 P C 2.066 179.480 177.300 0.188 0.000 1.153 38 P CA 1.787 64.982 63.100 0.159 0.000 0.858 38 P CB -0.164 31.598 31.700 0.104 0.000 0.789 39 M N -1.256 118.470 119.600 0.209 0.000 2.132 39 M HA -0.144 4.337 4.480 0.000 0.000 0.263 39 M C 1.942 178.430 176.300 0.313 0.000 1.065 39 M CA 2.004 57.459 55.300 0.259 0.000 1.122 39 M CB -0.435 32.346 32.600 0.302 0.000 1.365 39 M HN -0.105 nan 8.290 nan 0.000 0.411 40 A N 0.210 123.210 122.820 0.299 0.000 1.873 40 A HA -0.169 4.151 4.320 0.000 0.000 0.215 40 A C 1.980 179.676 177.584 0.186 0.000 1.186 40 A CA 1.515 53.680 52.037 0.212 0.000 0.616 40 A CB -0.618 18.461 19.000 0.133 0.000 0.823 40 A HN 0.560 nan 8.150 nan 0.000 0.442 41 M N -0.746 118.987 119.600 0.223 0.000 2.374 41 M HA -0.087 4.393 4.480 0.000 0.000 0.264 41 M C 2.345 178.845 176.300 0.333 0.000 1.067 41 M CA 1.257 56.738 55.300 0.302 0.000 1.103 41 M CB -0.214 32.562 32.600 0.293 0.000 1.402 41 M HN 0.483 nan 8.290 nan 0.000 0.444 42 S N 0.869 116.739 115.700 0.282 0.000 2.377 42 S HA -0.003 4.467 4.470 0.000 0.000 0.223 42 S C 1.703 176.481 174.600 0.297 0.000 1.030 42 S CA 0.767 59.148 58.200 0.302 0.000 0.970 42 S CB -0.076 63.275 63.200 0.251 0.000 0.830 42 S HN 0.362 nan 8.310 nan 0.000 0.473 43 I N 1.031 121.745 120.570 0.241 0.000 2.142 43 I HA -0.244 3.926 4.170 0.000 0.000 0.240 43 I C 2.446 178.655 176.117 0.154 0.000 1.078 43 I CA 1.020 62.434 61.300 0.189 0.000 1.343 43 I CB -0.692 37.401 38.000 0.155 0.000 1.046 43 I HN 0.380 nan 8.210 nan 0.000 0.405 44 C N -0.101 119.263 119.300 0.107 0.000 2.413 44 C HA -0.229 4.231 4.460 0.000 0.000 0.277 44 C C 2.800 177.874 174.990 0.139 0.000 1.265 44 C CA 1.158 60.158 59.018 -0.030 0.000 1.752 44 C CB -1.538 25.988 27.740 -0.356 0.000 1.998 44 C HN 0.527 nan 8.230 nan 0.000 0.489 45 H N 0.896 120.138 119.070 0.286 0.000 2.319 45 H HA -0.082 4.474 4.556 0.000 0.000 0.299 45 H C 2.487 178.010 175.328 0.326 0.000 1.092 45 H CA 1.745 58.029 56.048 0.393 0.000 1.302 45 H CB -0.071 29.902 29.762 0.350 0.000 1.373 45 H HN 0.369 nan 8.280 nan 0.000 0.497 46 R N -0.684 119.976 120.500 0.268 0.000 2.082 46 R HA -0.092 4.248 4.340 0.000 0.000 0.228 46 R C 2.642 178.980 176.300 0.062 0.000 1.140 46 R CA 1.104 57.292 56.100 0.147 0.000 0.920 46 R CB -1.091 29.292 30.300 0.139 0.000 0.828 46 R HN 0.486 nan 8.270 nan 0.000 0.430 47 G N 0.954 109.786 108.800 0.054 0.000 2.624 47 G HA2 -0.398 3.562 3.960 0.000 0.000 0.221 47 G HA3 -0.398 3.562 3.960 0.000 0.000 0.221 47 G C 1.603 176.482 174.900 -0.035 0.000 1.169 47 G CA 2.173 47.276 45.100 0.005 0.000 0.771 47 G HN 0.542 nan 8.290 nan 0.000 0.598 48 T N -1.148 113.385 114.554 -0.035 0.000 2.777 48 T HA 0.083 4.433 4.350 0.000 0.000 0.266 48 T C 2.479 177.034 174.700 -0.242 0.000 1.040 48 T CA 1.703 63.752 62.100 -0.085 0.000 1.141 48 T CB -0.827 68.045 68.868 0.007 0.000 0.868 48 T HN 0.353 nan 8.240 nan 0.000 0.444 49 G N 1.485 110.094 108.800 -0.318 0.000 2.440 49 G HA2 -0.083 3.877 3.960 0.000 0.000 0.218 49 G HA3 -0.083 3.877 3.960 0.000 0.000 0.218 49 G C 1.568 176.312 174.900 -0.260 0.000 1.154 49 G CA 0.853 45.621 45.100 -0.553 0.000 0.767 49 G HN 0.565 nan 8.290 nan 0.000 0.552 50 I N 1.225 121.716 120.570 -0.131 0.000 2.142 50 I HA -0.166 4.004 4.170 0.000 0.000 0.240 50 I C 3.332 179.399 176.117 -0.083 0.000 1.078 50 I CA 1.042 62.294 61.300 -0.079 0.000 1.343 50 I CB -0.314 37.665 38.000 -0.034 0.000 1.046 50 I HN 0.249 nan 8.210 nan 0.000 0.405 51 A N 0.576 123.346 122.820 -0.082 0.000 1.908 51 A HA -0.211 4.109 4.320 0.000 0.000 0.218 51 A C 2.177 179.709 177.584 -0.086 0.000 1.181 51 A CA 1.566 53.563 52.037 -0.067 0.000 0.627 51 A CB -0.749 18.218 19.000 -0.055 0.000 0.818 51 A HN 0.313 nan 8.150 nan 0.000 0.445 52 L N -0.320 120.817 121.223 -0.143 0.000 2.046 52 L HA -0.086 4.254 4.340 0.000 0.000 0.208 52 L C 2.785 179.578 176.870 -0.127 0.000 1.077 52 L CA 2.135 56.879 54.840 -0.160 0.000 0.747 52 L CB -0.946 40.950 42.059 -0.271 0.000 0.896 52 L HN 0.331 nan 8.230 nan 0.000 0.432 53 S N -0.935 114.689 115.700 -0.127 0.000 2.368 53 S HA -0.125 4.345 4.470 0.000 0.000 0.224 53 S C 2.124 176.696 174.600 -0.047 0.000 1.029 53 S CA 0.975 59.125 58.200 -0.083 0.000 0.988 53 S CB -0.284 62.870 63.200 -0.076 0.000 0.838 53 S HN 0.527 nan 8.310 nan 0.000 0.462 54 A N 1.497 124.291 122.820 -0.042 0.000 1.883 54 A HA -0.012 4.308 4.320 0.000 0.000 0.217 54 A C 2.310 179.893 177.584 -0.003 0.000 1.186 54 A CA 1.940 53.966 52.037 -0.019 0.000 0.624 54 A CB -1.546 17.443 19.000 -0.018 0.000 0.822 54 A HN 0.525 nan 8.150 nan 0.000 0.444 55 G N -0.531 108.261 108.800 -0.013 0.000 2.459 55 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 55 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 55 G C 1.533 176.458 174.900 0.041 0.000 1.183 55 G CA 1.375 46.481 45.100 0.010 0.000 0.776 55 G HN 0.352 nan 8.290 nan 0.000 0.552 56 V N 0.910 120.827 119.914 0.005 0.000 2.392 56 V HA -0.201 3.919 4.120 0.000 0.000 0.249 56 V C 3.131 179.276 176.094 0.085 0.000 1.059 56 V CA 2.281 64.600 62.300 0.030 0.000 1.051 56 V CB -0.469 31.341 31.823 -0.021 0.000 0.658 56 V HN 0.365 nan 8.190 nan 0.000 0.455 57 S N -0.397 115.331 115.700 0.046 0.000 2.368 57 S HA -0.092 4.379 4.470 0.000 0.000 0.224 57 S C 1.821 176.456 174.600 0.058 0.000 1.029 57 S CA 1.086 59.312 58.200 0.042 0.000 0.988 57 S CB -0.283 62.927 63.200 0.016 0.000 0.838 57 S HN 0.362 nan 8.310 nan 0.000 0.462 58 L N 0.351 121.614 121.223 0.067 0.000 2.131 58 L HA 0.030 4.370 4.340 0.000 0.000 0.210 58 L C 1.834 178.763 176.870 0.098 0.000 1.092 58 L CA 1.392 56.271 54.840 0.065 0.000 0.759 58 L CB -0.704 41.393 42.059 0.063 0.000 0.903 58 L HN 0.289 nan 8.230 nan 0.000 0.435 59 F N -0.424 119.524 119.950 -0.002 0.000 2.206 59 F HA 0.008 4.535 4.527 0.000 0.000 0.298 59 F C 2.199 178.003 175.800 0.008 0.000 1.090 59 F CA 1.340 59.346 58.000 0.010 0.000 1.323 59 F CB -0.504 38.492 39.000 -0.007 0.000 1.028 59 F HN 0.058 nan 8.300 nan 0.000 0.492 60 G N -0.129 108.730 108.800 0.098 0.000 2.408 60 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 60 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 60 G C 1.501 176.378 174.900 -0.039 0.000 1.156 60 G CA 0.701 45.809 45.100 0.014 0.000 0.793 60 G HN 0.288 nan 8.290 nan 0.000 0.535 61 L N 1.830 123.040 121.223 -0.021 0.000 2.072 61 L HA -0.013 4.327 4.340 0.000 0.000 0.205 61 L C 3.252 180.092 176.870 -0.049 0.000 1.079 61 L CA 1.917 56.742 54.840 -0.026 0.000 0.752 61 L CB -0.528 41.523 42.059 -0.012 0.000 0.906 61 L HN 0.381 nan 8.230 nan 0.000 0.436 62 S N -0.541 115.115 115.700 -0.073 0.000 2.382 62 S HA -0.190 4.280 4.470 0.000 0.000 0.228 62 S C 2.113 176.654 174.600 -0.097 0.000 1.027 62 S CA 0.893 59.038 58.200 -0.091 0.000 0.991 62 S CB -0.741 62.384 63.200 -0.124 0.000 0.823 62 S HN 0.309 nan 8.310 nan 0.000 0.469 63 A N 0.923 123.647 122.820 -0.161 0.000 2.125 63 A HA 0.281 4.601 4.320 0.000 0.000 0.219 63 A C 2.158 179.704 177.584 -0.063 0.000 1.156 63 A CA 1.004 52.958 52.037 -0.140 0.000 0.671 63 A CB -0.535 18.336 19.000 -0.215 0.000 0.794 63 A HN 0.590 nan 8.150 nan 0.000 0.459 64 L N -1.632 119.562 121.223 -0.049 0.000 2.470 64 L HA 0.162 4.502 4.340 0.000 0.000 0.219 64 L C 2.008 178.867 176.870 -0.017 0.000 1.071 64 L CA 0.267 55.090 54.840 -0.028 0.000 0.850 64 L CB 0.035 42.080 42.059 -0.024 0.000 1.040 64 L HN 0.358 nan 8.230 nan 0.000 0.475 65 L N -1.049 120.163 121.223 -0.019 0.000 2.349 65 L HA 0.157 4.497 4.340 0.000 0.000 0.200 65 L C 0.842 177.710 176.870 -0.003 0.000 1.064 65 L CA -0.070 54.763 54.840 -0.012 0.000 0.821 65 L CB -0.143 41.906 42.059 -0.016 0.000 1.027 65 L HN -0.002 nan 8.230 nan 0.000 0.476 66 L N 2.321 123.542 121.223 -0.003 0.000 2.461 66 L HA 0.201 4.541 4.340 0.000 0.000 0.272 66 L C -1.870 175.039 176.870 0.066 0.000 1.197 66 L CA -1.484 53.366 54.840 0.017 0.000 0.836 66 L CB -0.204 41.843 42.059 -0.020 0.000 1.105 66 L HN -0.005 nan 8.230 nan 0.000 0.477 67 P HA 0.414 nan 4.420 nan 0.000 0.280 67 P C -0.222 177.157 177.300 0.133 0.000 1.272 67 P CA -0.016 63.131 63.100 0.078 0.000 0.819 67 P CB 1.494 33.223 31.700 0.048 0.000 1.122 68 G N 0.948 109.761 108.800 0.022 0.000 2.733 68 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 68 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 68 G C -0.394 174.351 174.900 -0.259 0.000 1.373 68 G CA -0.431 44.615 45.100 -0.090 0.000 0.838 68 G HN 1.023 nan 8.290 nan 0.000 0.588 69 N N -0.335 118.191 118.700 -0.290 0.000 2.447 69 N HA 0.507 5.247 4.740 0.000 0.000 0.271 69 N C 1.309 176.567 175.510 -0.420 0.000 1.226 69 N CA -0.244 52.662 53.050 -0.240 0.000 0.980 69 N CB 0.694 39.124 38.487 -0.094 0.000 1.206 69 N HN 0.649 nan 8.380 nan 0.000 0.558 70 F N 0.591 120.370 119.950 -0.284 0.000 2.120 70 F HA -0.144 4.383 4.527 0.000 0.000 0.300 70 F C 1.976 177.714 175.800 -0.103 0.000 1.095 70 F CA 1.710 59.626 58.000 -0.140 0.000 1.249 70 F CB -0.166 38.848 39.000 0.024 0.000 0.995 70 F HN 0.635 nan 8.300 nan 0.000 0.480 71 E N -0.770 119.371 120.200 -0.099 0.000 2.077 71 E HA -0.232 4.118 4.350 0.000 0.000 0.193 71 E C 2.386 178.884 176.600 -0.171 0.000 0.989 71 E CA 1.412 57.725 56.400 -0.146 0.000 0.800 71 E CB -0.484 29.191 29.700 -0.040 0.000 0.746 71 E HN 0.429 nan 8.360 nan 0.000 0.452 72 S N 0.392 115.976 115.700 -0.194 0.000 2.400 72 S HA -0.242 4.228 4.470 0.000 0.000 0.232 72 S C 1.694 176.265 174.600 -0.048 0.000 1.025 72 S CA 1.494 59.614 58.200 -0.134 0.000 0.993 72 S CB -0.387 62.714 63.200 -0.165 0.000 0.808 72 S HN 0.422 nan 8.310 nan 0.000 0.478 73 H N 0.090 119.080 119.070 -0.135 0.000 2.372 73 H HA 0.181 4.737 4.556 0.000 0.000 0.301 73 H C 2.200 177.393 175.328 -0.226 0.000 1.065 73 H CA 1.143 57.093 56.048 -0.162 0.000 1.364 73 H CB -0.043 29.622 29.762 -0.161 0.000 1.406 73 H HN 0.279 nan 8.280 nan 0.000 0.521 74 L N 0.754 121.831 121.223 -0.243 0.000 1.973 74 L HA -0.168 4.172 4.340 0.000 0.000 0.208 74 L C 2.526 179.326 176.870 -0.116 0.000 1.073 74 L CA 1.037 55.725 54.840 -0.254 0.000 0.746 74 L CB -0.248 41.598 42.059 -0.354 0.000 0.891 74 L HN 0.288 nan 8.230 nan 0.000 0.433 75 E N 0.088 120.231 120.200 -0.094 0.000 2.187 75 E HA -0.279 4.071 4.350 0.000 0.000 0.199 75 E C 2.044 178.624 176.600 -0.033 0.000 1.004 75 E CA 1.249 57.619 56.400 -0.051 0.000 0.813 75 E CB -0.425 29.250 29.700 -0.041 0.000 0.736 75 E HN 0.269 nan 8.360 nan 0.000 0.468 76 L N 0.232 121.438 121.223 -0.028 0.000 2.131 76 L HA -0.140 4.200 4.340 0.000 0.000 0.210 76 L C 2.090 178.951 176.870 -0.016 0.000 1.092 76 L CA 1.306 56.140 54.840 -0.010 0.000 0.759 76 L CB -0.169 41.899 42.059 0.015 0.000 0.903 76 L HN -0.091 nan 8.230 nan 0.000 0.435 77 V N -1.148 118.750 119.914 -0.027 0.000 2.599 77 V HA -0.101 4.019 4.120 0.000 0.000 0.245 77 V C 2.432 178.518 176.094 -0.014 0.000 1.046 77 V CA 1.126 63.414 62.300 -0.020 0.000 1.065 77 V CB -0.492 31.316 31.823 -0.025 0.000 0.703 77 V HN 0.358 nan 8.190 nan 0.000 0.464 78 K N 0.611 120.999 120.400 -0.020 0.000 2.074 78 K HA -0.112 4.208 4.320 0.000 0.000 0.209 78 K C 1.146 177.743 176.600 -0.006 0.000 1.048 78 K CA 1.588 57.868 56.287 -0.011 0.000 0.926 78 K CB -0.238 32.253 32.500 -0.014 0.000 0.713 78 K HN 0.305 nan 8.250 nan 0.000 0.444 79 S N 1.030 116.726 115.700 -0.008 0.000 3.965 79 S HA 0.226 4.696 4.470 0.000 0.000 0.195 79 S C -0.020 174.577 174.600 -0.003 0.000 1.449 79 S CA -0.089 58.108 58.200 -0.005 0.000 0.965 79 S CB 0.014 63.210 63.200 -0.005 0.000 1.459 79 S HN 0.211 nan 8.310 nan 0.000 0.476 80 L N 1.973 123.195 121.223 -0.001 0.000 3.293 80 L HA 0.153 4.493 4.340 0.000 0.000 0.345 80 L C 0.650 177.522 176.870 0.003 0.000 1.311 80 L CA -0.246 54.594 54.840 -0.000 0.000 0.846 80 L CB -0.031 42.027 42.059 -0.001 0.000 1.293 80 L HN 0.737 nan 8.230 nan 0.000 0.601 81 C N -2.467 116.835 119.300 0.003 0.000 4.135 81 C HA -0.272 4.188 4.460 0.000 0.000 0.289 81 C C 0.983 175.978 174.990 0.008 0.000 1.517 81 C CA -0.216 58.804 59.018 0.005 0.000 2.043 81 C CB -3.567 24.175 27.740 0.004 0.000 1.362 81 C HN 0.563 nan 8.230 nan 0.000 0.789 82 L N 1.542 122.771 121.223 0.010 0.000 2.951 82 L HA 0.099 4.439 4.340 0.000 0.000 0.293 82 L C 1.460 178.342 176.870 0.020 0.000 1.040 82 L CA 1.194 56.044 54.840 0.016 0.000 1.005 82 L CB -0.823 41.247 42.059 0.018 0.000 1.470 82 L HN 0.735 nan 8.230 nan 0.000 0.446 83 G N 4.018 112.831 108.800 0.020 0.000 2.358 83 G HA2 0.282 4.242 3.960 0.000 0.000 0.273 83 G HA3 0.282 4.242 3.960 0.000 0.000 0.273 83 G C -1.518 173.400 174.900 0.031 0.000 1.215 83 G CA -1.053 44.059 45.100 0.020 0.000 0.910 83 G HN 0.433 nan 8.290 nan 0.000 0.467 84 P HA -0.117 nan 4.420 nan 0.000 0.216 84 P C 1.470 178.803 177.300 0.056 0.000 1.154 84 P CA 1.244 64.369 63.100 0.043 0.000 0.865 84 P CB 0.210 31.924 31.700 0.023 0.000 0.789 85 T N -0.723 113.846 114.554 0.025 0.000 3.624 85 T HA 0.184 4.534 4.350 0.000 0.000 0.231 85 T C 0.789 175.517 174.700 0.047 0.000 0.865 85 T CA 0.286 62.396 62.100 0.016 0.000 0.926 85 T CB -0.474 68.379 68.868 -0.025 0.000 1.189 85 T HN -0.067 nan 8.240 nan 0.000 0.640 86 L N -0.562 120.710 121.223 0.081 0.000 2.598 86 L HA 0.448 4.788 4.340 0.000 0.000 0.284 86 L C 1.226 178.152 176.870 0.093 0.000 1.073 86 L CA 0.466 55.351 54.840 0.076 0.000 1.361 86 L CB -0.371 41.715 42.059 0.046 0.000 2.544 86 L HN 0.196 nan 8.230 nan 0.000 0.561 87 I N -0.460 120.168 120.570 0.096 0.000 2.394 87 I HA -0.219 3.951 4.170 0.000 0.000 0.251 87 I C 2.232 178.420 176.117 0.118 0.000 1.136 87 I CA 1.675 63.029 61.300 0.089 0.000 1.425 87 I CB -0.157 37.890 38.000 0.079 0.000 1.079 87 I HN 0.496 nan 8.210 nan 0.000 0.425 88 Y N 0.388 120.710 120.300 0.036 0.000 2.286 88 Y HA -0.177 4.373 4.550 0.000 0.000 0.293 88 Y C 2.444 178.389 175.900 0.075 0.000 1.124 88 Y CA 2.006 60.136 58.100 0.050 0.000 1.178 88 Y CB -0.654 37.816 38.460 0.016 0.000 1.010 88 Y HN 0.086 nan 8.280 nan 0.000 0.536 89 T N 0.727 115.435 114.554 0.256 0.000 2.622 89 T HA -0.228 4.123 4.350 0.000 0.000 0.266 89 T C 2.133 176.906 174.700 0.121 0.000 1.047 89 T CA 1.893 64.103 62.100 0.182 0.000 1.159 89 T CB -0.889 68.053 68.868 0.123 0.000 0.863 89 T HN 0.472 nan 8.240 nan 0.000 0.422 90 A N 1.198 124.069 122.820 0.084 0.000 1.940 90 A HA -0.148 4.172 4.320 0.000 0.000 0.219 90 A C 2.180 179.785 177.584 0.036 0.000 1.176 90 A CA 2.173 54.245 52.037 0.059 0.000 0.631 90 A CB -0.553 18.477 19.000 0.049 0.000 0.814 90 A HN 0.492 nan 8.150 nan 0.000 0.446 91 K N -1.783 118.620 120.400 0.004 0.000 2.148 91 K HA -0.082 4.238 4.320 0.000 0.000 0.204 91 K C 1.613 178.181 176.600 -0.053 0.000 1.050 91 K CA 1.336 57.597 56.287 -0.043 0.000 0.942 91 K CB -0.300 32.147 32.500 -0.089 0.000 0.724 91 K HN 0.414 nan 8.250 nan 0.000 0.446 92 F N 0.397 120.206 119.950 -0.235 0.000 2.128 92 F HA 0.089 4.616 4.527 0.000 0.000 0.295 92 F C 1.982 177.765 175.800 -0.028 0.000 1.100 92 F CA 1.738 59.626 58.000 -0.187 0.000 1.260 92 F CB -0.746 38.116 39.000 -0.230 0.000 1.009 92 F HN 0.078 nan 8.300 nan 0.000 0.476 93 G N 0.941 109.798 108.800 0.095 0.000 2.485 93 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 93 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 93 G C 1.537 176.439 174.900 0.004 0.000 1.115 93 G CA 1.253 46.383 45.100 0.050 0.000 0.751 93 G HN 0.365 nan 8.290 nan 0.000 0.567 94 I N 0.581 121.137 120.570 -0.024 0.000 2.480 94 I HA 0.004 4.174 4.170 0.000 0.000 0.251 94 I C 2.787 178.863 176.117 -0.067 0.000 1.124 94 I CA 0.495 61.773 61.300 -0.037 0.000 1.444 94 I CB -0.853 37.127 38.000 -0.034 0.000 1.098 94 I HN 0.041 nan 8.210 nan 0.000 0.428 95 V N 0.434 120.285 119.914 -0.106 0.000 2.667 95 V HA -0.208 3.913 4.120 0.000 0.000 0.252 95 V C 2.318 178.342 176.094 -0.117 0.000 1.065 95 V CA 1.077 63.305 62.300 -0.119 0.000 1.083 95 V CB -0.752 30.995 31.823 -0.127 0.000 0.692 95 V HN 0.163 nan 8.190 nan 0.000 0.468 96 F N 2.698 122.400 119.950 -0.414 0.000 2.026 96 F HA -0.070 4.457 4.527 0.000 0.000 0.296 96 F C 0.262 176.003 175.800 -0.098 0.000 1.133 96 F CA 1.913 59.696 58.000 -0.362 0.000 1.188 96 F CB -1.644 37.077 39.000 -0.465 0.000 0.968 96 F HN 0.204 nan 8.300 nan 0.000 0.476 97 P HA -0.182 nan 4.420 nan 0.000 0.218 97 P C 2.311 179.587 177.300 -0.039 0.000 1.148 97 P CA 1.341 64.391 63.100 -0.083 0.000 0.822 97 P CB -0.266 31.407 31.700 -0.045 0.000 0.784 98 L N -0.997 120.186 121.223 -0.067 0.000 2.017 98 L HA -0.110 4.230 4.340 0.000 0.000 0.208 98 L C 2.338 179.161 176.870 -0.079 0.000 1.073 98 L CA 2.045 56.840 54.840 -0.075 0.000 0.745 98 L CB -1.167 40.832 42.059 -0.100 0.000 0.894 98 L HN -0.043 nan 8.230 nan 0.000 0.432 99 M N -1.166 118.378 119.600 -0.094 0.000 2.086 99 M HA -0.256 4.224 4.480 0.000 0.000 0.261 99 M C 2.301 178.571 176.300 -0.049 0.000 1.067 99 M CA 1.582 56.814 55.300 -0.113 0.000 1.116 99 M CB -1.530 31.088 32.600 0.030 0.000 1.348 99 M HN 0.279 nan 8.290 nan 0.000 0.407 100 Y N 0.360 120.585 120.300 -0.126 0.000 2.053 100 Y HA -0.358 4.192 4.550 0.000 0.000 0.277 100 Y C 2.688 178.604 175.900 0.026 0.000 1.159 100 Y CA 2.658 60.706 58.100 -0.086 0.000 1.125 100 Y CB -0.819 37.473 38.460 -0.279 0.000 0.969 100 Y HN 0.383 nan 8.280 nan 0.000 0.492 101 H N -0.678 118.452 119.070 0.100 0.000 2.387 101 H HA -0.138 4.418 4.556 0.000 0.000 0.299 101 H C 2.083 177.385 175.328 -0.044 0.000 1.099 101 H CA 2.394 58.460 56.048 0.031 0.000 1.315 101 H CB -0.325 29.381 29.762 -0.094 0.000 1.380 101 H HN 0.407 nan 8.280 nan 0.000 0.513 102 T N -0.675 113.819 114.554 -0.099 0.000 2.674 102 T HA -0.193 4.157 4.350 0.000 0.000 0.265 102 T C 1.646 176.139 174.700 -0.344 0.000 1.039 102 T CA 1.670 63.597 62.100 -0.288 0.000 1.150 102 T CB -0.532 68.021 68.868 -0.524 0.000 0.864 102 T HN 0.503 nan 8.240 nan 0.000 0.427 103 W N 1.680 122.867 121.300 -0.188 0.000 2.379 103 W HA 0.006 4.666 4.660 0.000 0.000 0.307 103 W C 2.593 178.916 176.519 -0.328 0.000 1.200 103 W CA 0.408 57.610 57.345 -0.238 0.000 1.297 103 W CB -0.448 28.864 29.460 -0.247 0.000 1.140 103 W HN 0.281 nan 8.180 nan 0.000 0.507 104 N N 0.195 118.767 118.700 -0.213 0.000 2.223 104 N HA -0.146 4.594 4.740 0.000 0.000 0.185 104 N C 1.978 177.271 175.510 -0.360 0.000 1.016 104 N CA 1.262 54.083 53.050 -0.382 0.000 0.863 104 N CB -0.486 37.742 38.487 -0.431 0.000 0.983 104 N HN 0.188 nan 8.380 nan 0.000 0.429 105 G N 1.273 109.985 108.800 -0.147 0.000 2.418 105 G HA2 -0.180 3.781 3.960 0.000 0.000 0.217 105 G HA3 -0.180 3.781 3.960 0.000 0.000 0.217 105 G C 1.549 176.362 174.900 -0.145 0.000 1.158 105 G CA 0.379 45.424 45.100 -0.092 0.000 0.771 105 G HN 0.265 nan 8.290 nan 0.000 0.545 106 I N 0.013 120.492 120.570 -0.152 0.000 2.226 106 I HA -0.152 4.018 4.170 0.000 0.000 0.245 106 I C 2.832 178.805 176.117 -0.239 0.000 1.100 106 I CA 1.165 62.388 61.300 -0.129 0.000 1.374 106 I CB -0.218 37.765 38.000 -0.028 0.000 1.057 106 I HN 0.122 nan 8.210 nan 0.000 0.413 107 R N 0.253 120.519 120.500 -0.390 0.000 2.083 107 R HA -0.220 4.120 4.340 0.000 0.000 0.237 107 R C 2.369 178.037 176.300 -1.053 0.000 1.137 107 R CA 1.848 57.504 56.100 -0.740 0.000 0.951 107 R CB -0.353 29.414 30.300 -0.888 0.000 0.851 107 R HN 0.389 nan 8.270 nan 0.000 0.434 108 H N -0.180 118.387 119.070 -0.839 0.000 2.353 108 H HA -0.132 4.424 4.556 0.000 0.000 0.298 108 H C 2.048 177.255 175.328 -0.202 0.000 1.103 108 H CA 1.982 57.729 56.048 -0.502 0.000 1.293 108 H CB 0.017 29.590 29.762 -0.314 0.000 1.372 108 H HN 0.164 nan 8.280 nan 0.000 0.501 109 L N -0.030 121.154 121.223 -0.065 0.000 2.046 109 L HA -0.198 4.143 4.340 0.000 0.000 0.208 109 L C 2.209 179.074 176.870 -0.008 0.000 1.077 109 L CA 1.131 55.962 54.840 -0.016 0.000 0.747 109 L CB -0.351 41.686 42.059 -0.037 0.000 0.896 109 L HN 0.356 nan 8.230 nan 0.000 0.432 110 I N -1.480 119.033 120.570 -0.095 0.000 2.208 110 I HA -0.316 3.854 4.170 0.000 0.000 0.245 110 I C 2.361 178.542 176.117 0.107 0.000 1.097 110 I CA 1.301 62.577 61.300 -0.041 0.000 1.363 110 I CB -0.451 37.477 38.000 -0.120 0.000 1.051 110 I HN 0.384 nan 8.210 nan 0.000 0.413 111 W N 1.452 122.749 121.300 -0.006 0.000 2.358 111 W HA -0.170 4.490 4.660 0.000 0.000 0.303 111 W C 2.288 178.815 176.519 0.013 0.000 1.208 111 W CA 0.812 58.156 57.345 -0.002 0.000 1.274 111 W CB -1.279 28.179 29.460 -0.003 0.000 1.138 111 W HN 0.227 nan 8.180 nan 0.000 0.515 112 D N -0.204 120.352 120.400 0.259 0.000 2.218 112 D HA -0.111 4.529 4.640 0.000 0.000 0.204 112 D C 2.038 178.400 176.300 0.103 0.000 0.976 112 D CA 0.974 55.065 54.000 0.152 0.000 0.853 112 D CB -0.423 40.443 40.800 0.111 0.000 0.939 112 D HN 0.057 nan 8.370 nan 0.000 0.481 113 L N -0.514 120.768 121.223 0.099 0.000 2.552 113 L HA 0.179 4.519 4.340 0.000 0.000 0.227 113 L C 1.708 178.621 176.870 0.071 0.000 1.146 113 L CA 0.761 55.641 54.840 0.067 0.000 0.858 113 L CB -0.523 41.568 42.059 0.053 0.000 0.969 113 L HN 0.186 nan 8.230 nan 0.000 0.451 114 G N -0.798 108.062 108.800 0.100 0.000 2.132 114 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 114 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 114 G C 0.430 175.380 174.900 0.083 0.000 0.989 114 G CA 0.047 45.194 45.100 0.078 0.000 0.676 114 G HN 0.368 nan 8.290 nan 0.000 0.522 115 K N -0.508 119.969 120.400 0.127 0.000 2.166 115 K HA 0.601 4.921 4.320 0.000 0.000 0.245 115 K C 1.285 178.007 176.600 0.202 0.000 0.967 115 K CA -0.497 55.862 56.287 0.121 0.000 0.863 115 K CB 1.608 34.162 32.500 0.090 0.000 1.107 115 K HN 1.175 nan 8.250 nan 0.000 0.436 116 G N 1.166 110.052 108.800 0.144 0.000 2.168 116 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 116 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 116 G C 0.012 174.988 174.900 0.126 0.000 0.997 116 G CA 0.031 45.237 45.100 0.177 0.000 0.708 116 G HN 0.487 nan 8.290 nan 0.000 0.520 117 L N 2.144 123.371 121.223 0.007 0.000 2.536 117 L HA 0.449 4.789 4.340 0.000 0.000 0.242 117 L C 0.847 177.658 176.870 -0.097 0.000 1.280 117 L CA 0.404 55.154 54.840 -0.150 0.000 1.221 117 L CB -0.013 41.933 42.059 -0.188 0.000 1.449 117 L HN 0.423 nan 8.230 nan 0.000 0.405 118 T N -4.044 110.474 114.554 -0.061 0.000 2.900 118 T HA 0.403 4.753 4.350 0.000 0.000 0.303 118 T C 1.201 175.883 174.700 -0.031 0.000 1.142 118 T CA -0.899 61.177 62.100 -0.039 0.000 1.007 118 T CB 1.903 70.764 68.868 -0.012 0.000 1.156 118 T HN -0.099 nan 8.240 nan 0.000 0.490 119 I N 1.582 122.136 120.570 -0.027 0.000 2.118 119 I HA -0.052 4.118 4.170 0.000 0.000 0.241 119 I C -0.160 175.961 176.117 0.006 0.000 1.070 119 I CA 0.940 62.233 61.300 -0.013 0.000 1.327 119 I CB -2.572 35.423 38.000 -0.008 0.000 1.034 119 I HN 0.597 nan 8.210 nan 0.000 0.405 120 P HA -0.213 nan 4.420 nan 0.000 0.213 120 P C 1.688 179.004 177.300 0.026 0.000 1.170 120 P CA 1.720 64.830 63.100 0.015 0.000 0.902 120 P CB -0.201 31.505 31.700 0.011 0.000 0.789 121 Q N -1.180 118.638 119.800 0.030 0.000 2.181 121 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 121 Q C 2.319 178.367 176.000 0.081 0.000 0.980 121 Q CA 0.840 56.674 55.803 0.050 0.000 0.862 121 Q CB -0.560 28.214 28.738 0.059 0.000 0.905 121 Q HN 0.128 nan 8.270 nan 0.000 0.429 122 L N 0.183 121.451 121.223 0.073 0.000 1.994 122 L HA -0.181 4.159 4.340 0.000 0.000 0.208 122 L C 2.231 179.164 176.870 0.104 0.000 1.071 122 L CA 2.055 56.961 54.840 0.109 0.000 0.745 122 L CB -1.042 41.039 42.059 0.037 0.000 0.892 122 L HN 0.195 nan 8.230 nan 0.000 0.431 123 T N -1.252 113.342 114.554 0.067 0.000 2.746 123 T HA -0.226 4.124 4.350 0.000 0.000 0.267 123 T C 1.799 176.528 174.700 0.048 0.000 1.039 123 T CA 1.390 63.525 62.100 0.059 0.000 1.142 123 T CB -0.204 68.690 68.868 0.045 0.000 0.866 123 T HN 0.407 nan 8.240 nan 0.000 0.444 124 Q N 1.204 121.028 119.800 0.039 0.000 2.014 124 Q HA -0.155 4.185 4.340 0.000 0.000 0.207 124 Q C 2.853 178.860 176.000 0.012 0.000 0.993 124 Q CA 1.981 57.797 55.803 0.022 0.000 0.850 124 Q CB -0.437 28.312 28.738 0.018 0.000 0.916 124 Q HN 0.699 nan 8.270 nan 0.000 0.417 125 S N 0.181 115.896 115.700 0.025 0.000 2.387 125 S HA -0.175 4.295 4.470 0.000 0.000 0.230 125 S C 2.057 176.642 174.600 -0.025 0.000 1.035 125 S CA 1.236 59.431 58.200 -0.008 0.000 1.014 125 S CB -1.061 62.151 63.200 0.020 0.000 0.836 125 S HN 0.511 nan 8.310 nan 0.000 0.466 126 G N 1.531 110.348 108.800 0.028 0.000 2.446 126 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 126 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 126 G C 1.462 176.370 174.900 0.013 0.000 1.168 126 G CA 1.070 46.189 45.100 0.032 0.000 0.771 126 G HN 0.485 nan 8.290 nan 0.000 0.551 127 V N 0.526 120.449 119.914 0.015 0.000 2.261 127 V HA -0.198 3.922 4.120 0.000 0.000 0.246 127 V C 3.041 179.115 176.094 -0.033 0.000 1.047 127 V CA 1.613 63.917 62.300 0.007 0.000 1.015 127 V CB -0.617 31.212 31.823 0.009 0.000 0.642 127 V HN 0.249 nan 8.190 nan 0.000 0.446 128 V N -0.215 119.663 119.914 -0.061 0.000 2.219 128 V HA -0.292 3.828 4.120 0.000 0.000 0.248 128 V C 2.444 178.430 176.094 -0.181 0.000 1.053 128 V CA 2.312 64.541 62.300 -0.120 0.000 1.009 128 V CB -0.703 31.044 31.823 -0.127 0.000 0.636 128 V HN 0.397 nan 8.190 nan 0.000 0.445 129 V N -0.661 119.149 119.914 -0.174 0.000 2.370 129 V HA -0.293 3.827 4.120 0.000 0.000 0.252 129 V C 2.376 178.369 176.094 -0.168 0.000 1.068 129 V CA 2.108 64.281 62.300 -0.211 0.000 1.061 129 V CB -0.622 31.079 31.823 -0.203 0.000 0.656 129 V HN 0.413 nan 8.190 nan 0.000 0.455 130 L N -0.848 120.335 121.223 -0.067 0.000 2.056 130 L HA -0.108 4.232 4.340 0.000 0.000 0.207 130 L C 2.177 179.059 176.870 0.020 0.000 1.078 130 L CA 1.773 56.633 54.840 0.034 0.000 0.749 130 L CB -0.593 41.518 42.059 0.086 0.000 0.901 130 L HN 0.179 nan 8.230 nan 0.000 0.433 131 I N -1.008 119.536 120.570 -0.042 0.000 2.202 131 I HA -0.272 3.898 4.170 0.000 0.000 0.242 131 I C 2.483 178.534 176.117 -0.109 0.000 1.091 131 I CA 1.304 62.577 61.300 -0.045 0.000 1.368 131 I CB -1.072 36.886 38.000 -0.070 0.000 1.058 131 I HN 0.221 nan 8.210 nan 0.000 0.410 132 L N 0.104 121.149 121.223 -0.297 0.000 2.079 132 L HA -0.237 4.103 4.340 0.000 0.000 0.210 132 L C 2.533 179.228 176.870 -0.292 0.000 1.081 132 L CA 1.393 55.901 54.840 -0.552 0.000 0.752 132 L CB -0.847 40.421 42.059 -1.318 0.000 0.896 132 L HN 0.265 nan 8.230 nan 0.000 0.433 133 T N -0.466 114.027 114.554 -0.102 0.000 2.569 133 T HA -0.207 4.143 4.350 0.000 0.000 0.263 133 T C 1.977 176.823 174.700 0.243 0.000 1.074 133 T CA 1.744 63.945 62.100 0.168 0.000 1.176 133 T CB -0.409 68.519 68.868 0.101 0.000 0.863 133 T HN 0.049 nan 8.240 nan 0.000 0.410 134 V N 1.770 121.854 119.914 0.285 0.000 2.250 134 V HA -0.219 3.901 4.120 0.000 0.000 0.250 134 V C 2.572 178.843 176.094 0.295 0.000 1.060 134 V CA 1.783 64.312 62.300 0.382 0.000 1.030 134 V CB -0.894 31.103 31.823 0.291 0.000 0.643 134 V HN 0.414 nan 8.190 nan 0.000 0.445 135 L N 0.773 122.098 121.223 0.170 0.000 1.971 135 L HA -0.224 4.116 4.340 0.000 0.000 0.215 135 L C 2.771 179.751 176.870 0.184 0.000 1.072 135 L CA 2.311 57.233 54.840 0.138 0.000 0.758 135 L CB -0.933 41.153 42.059 0.045 0.000 0.889 135 L HN 0.602 nan 8.230 nan 0.000 0.433 136 S N -1.495 114.331 115.700 0.209 0.000 2.419 136 S HA -0.142 4.329 4.470 0.000 0.000 0.233 136 S C 1.986 176.717 174.600 0.219 0.000 1.016 136 S CA 1.342 59.696 58.200 0.257 0.000 0.974 136 S CB -0.275 63.195 63.200 0.450 0.000 0.786 136 S HN 0.337 nan 8.310 nan 0.000 0.492 137 S N 1.512 117.360 115.700 0.247 0.000 2.335 137 S HA 0.029 4.499 4.470 0.000 0.000 0.217 137 S C 2.020 176.832 174.600 0.353 0.000 1.032 137 S CA 1.131 59.444 58.200 0.188 0.000 0.985 137 S CB -0.677 62.594 63.200 0.118 0.000 0.896 137 S HN 0.414 nan 8.310 nan 0.000 0.445 138 V N 2.112 122.349 119.914 0.537 0.000 2.332 138 V HA -0.175 3.945 4.120 0.000 0.000 0.248 138 V C 2.592 178.866 176.094 0.299 0.000 1.055 138 V CA 1.950 64.531 62.300 0.468 0.000 1.038 138 V CB -1.635 30.387 31.823 0.331 0.000 0.651 138 V HN 0.591 nan 8.190 nan 0.000 0.450 139 G N -0.083 108.854 108.800 0.229 0.000 2.480 139 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 139 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 139 G C 1.567 176.552 174.900 0.141 0.000 1.200 139 G CA 1.135 46.334 45.100 0.165 0.000 0.782 139 G HN 0.469 nan 8.290 nan 0.000 0.554 140 L N 0.820 122.118 121.223 0.124 0.000 2.131 140 L HA -0.010 4.330 4.340 0.000 0.000 0.210 140 L C 3.190 180.090 176.870 0.049 0.000 1.092 140 L CA 0.747 55.631 54.840 0.074 0.000 0.759 140 L CB -0.291 41.794 42.059 0.044 0.000 0.903 140 L HN 0.315 nan 8.230 nan 0.000 0.435 141 A N -0.278 122.571 122.820 0.047 0.000 2.248 141 A HA 0.191 4.511 4.320 0.000 0.000 0.210 141 A C 1.532 179.122 177.584 0.009 0.000 1.174 141 A CA 1.191 53.154 52.037 -0.122 0.000 0.750 141 A CB -0.438 18.294 19.000 -0.448 0.000 0.780 141 A HN 0.356 nan 8.150 nan 0.000 0.478 142 A N -1.163 121.738 122.820 0.135 0.000 2.674 142 A HA 0.646 4.966 4.320 0.000 0.000 0.286 142 A C 0.197 177.846 177.584 0.109 0.000 0.980 142 A CA -0.337 51.807 52.037 0.178 0.000 1.028 142 A CB -0.009 19.126 19.000 0.225 0.000 1.199 142 A HN 0.373 nan 8.150 nan 0.000 0.499 143 M N 0.000 119.647 119.600 0.078 0.000 2.572 143 M HA 0.000 4.480 4.480 0.000 0.000 0.227 143 M CA 0.000 55.335 55.300 0.059 0.000 0.988 143 M CB 0.000 32.629 32.600 0.048 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411