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 3ge4_1_G DATA FIRST_RESID 6 DATA SEQUENCE SMHATRNDLP SNTKTTMIAL LNENLAATID LALITKQAHW NLKGPQFIAV DATA SEQUENCE HEMLDGFRAE LDDHVDTIAE RAVQIGGTAY GTTQVVVKES RLKPYPTDIY DATA SEQUENCE AVHDHLVALI ERYGDVANLV RKSIKDADDA GDDDTADIFT AASRSLDKAL DATA SEQUENCE WFLEAHVQES N 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.639 174.600 0.064 0.000 1.055 6 S CA 0.000 58.245 58.200 0.075 0.000 1.107 6 S CB 0.000 63.293 63.200 0.154 0.000 0.593 7 M N 2.237 121.832 119.600 -0.008 0.000 2.472 7 M HA 0.623 5.103 4.480 0.000 0.000 0.331 7 M C -0.839 175.387 176.300 -0.123 0.000 1.170 7 M CA 0.039 55.340 55.300 0.001 0.000 1.009 7 M CB 1.027 33.623 32.600 -0.007 0.000 1.672 7 M HN 0.338 nan 8.290 nan 0.000 0.453 8 H N -0.402 118.666 119.070 -0.004 0.000 2.821 8 H HA 0.703 5.260 4.556 0.000 0.000 0.373 8 H C -0.435 174.890 175.328 -0.006 0.000 1.165 8 H CA -0.583 55.461 56.048 -0.007 0.000 1.154 8 H CB 1.680 31.434 29.762 -0.013 0.000 1.765 8 H HN 0.850 nan 8.280 nan 0.000 0.549 9 A N 1.608 124.489 122.820 0.102 0.000 2.425 9 A HA 0.501 4.821 4.320 0.000 0.000 0.249 9 A C 0.125 177.741 177.584 0.053 0.000 1.084 9 A CA 0.296 52.364 52.037 0.053 0.000 0.781 9 A CB 0.216 19.235 19.000 0.032 0.000 1.019 9 A HN 0.600 nan 8.150 nan 0.000 0.490 10 T N 0.432 115.005 114.554 0.032 0.000 2.923 10 T HA 0.404 4.754 4.350 0.000 0.000 0.311 10 T C 0.677 175.384 174.700 0.012 0.000 1.183 10 T CA -0.722 61.390 62.100 0.020 0.000 1.020 10 T CB 0.995 69.873 68.868 0.017 0.000 1.165 10 T HN 0.551 nan 8.240 nan 0.000 0.482 11 R N 1.940 122.444 120.500 0.007 0.000 2.280 11 R HA 0.055 4.396 4.340 0.000 0.000 0.207 11 R C 0.847 177.147 176.300 0.001 0.000 1.043 11 R CA 0.066 56.167 56.100 0.003 0.000 1.006 11 R CB -0.689 29.612 30.300 0.001 0.000 0.885 11 R HN 0.564 nan 8.270 nan 0.000 0.467 12 N N 2.928 121.629 118.700 0.001 0.000 2.411 12 N HA -0.114 4.626 4.740 0.000 0.000 0.265 12 N C -0.014 175.496 175.510 0.000 0.000 1.266 12 N CA 0.387 53.436 53.050 -0.002 0.000 0.889 12 N CB 0.746 39.231 38.487 -0.003 0.000 1.069 12 N HN 0.109 nan 8.380 nan 0.000 0.476 13 D N 3.519 123.919 120.400 -0.001 0.000 2.342 13 D HA 0.027 4.667 4.640 0.000 0.000 0.221 13 D C 0.636 176.936 176.300 0.001 0.000 1.101 13 D CA -0.228 53.772 54.000 0.000 0.000 0.837 13 D CB -0.396 40.403 40.800 -0.000 0.000 0.938 13 D HN 0.388 nan 8.370 nan 0.000 0.508 14 L N 0.821 122.044 121.223 0.000 0.000 2.559 14 L HA 0.111 4.452 4.340 0.000 0.000 0.282 14 L C -1.798 175.074 176.870 0.005 0.000 1.232 14 L CA -1.169 53.672 54.840 0.002 0.000 0.885 14 L CB -0.007 42.052 42.059 0.001 0.000 1.131 14 L HN -0.130 nan 8.230 nan 0.000 0.498 15 P HA -0.049 nan 4.420 nan 0.000 0.267 15 P C 0.551 177.856 177.300 0.008 0.000 1.200 15 P CA 0.080 63.184 63.100 0.006 0.000 0.772 15 P CB 0.872 32.575 31.700 0.006 0.000 0.855 16 S N 2.988 118.693 115.700 0.008 0.000 2.378 16 S HA -0.302 4.168 4.470 0.000 0.000 0.229 16 S C 1.765 176.372 174.600 0.012 0.000 1.052 16 S CA 2.379 60.585 58.200 0.010 0.000 1.084 16 S CB -0.896 62.309 63.200 0.007 0.000 0.950 16 S HN 0.549 nan 8.310 nan 0.000 0.440 17 N N -0.238 118.469 118.700 0.012 0.000 2.354 17 N HA 0.008 4.748 4.740 0.000 0.000 0.179 17 N C 1.625 177.146 175.510 0.017 0.000 1.021 17 N CA 1.651 54.709 53.050 0.014 0.000 0.887 17 N CB -0.474 38.020 38.487 0.011 0.000 0.974 17 N HN 0.479 nan 8.380 nan 0.000 0.437 18 T N 0.265 114.829 114.554 0.016 0.000 2.746 18 T HA -0.084 4.266 4.350 0.000 0.000 0.267 18 T C 1.641 176.354 174.700 0.022 0.000 1.039 18 T CA 1.117 63.228 62.100 0.019 0.000 1.142 18 T CB -0.104 68.773 68.868 0.015 0.000 0.866 18 T HN 0.290 nan 8.240 nan 0.000 0.444 19 K N 0.858 121.270 120.400 0.019 0.000 2.026 19 K HA -0.122 4.198 4.320 0.000 0.000 0.208 19 K C 2.831 179.450 176.600 0.031 0.000 1.048 19 K CA 1.850 58.150 56.287 0.022 0.000 0.929 19 K CB -0.510 32.002 32.500 0.020 0.000 0.713 19 K HN 0.526 nan 8.250 nan 0.000 0.439 20 T N -0.815 113.757 114.554 0.030 0.000 2.777 20 T HA -0.156 4.194 4.350 0.000 0.000 0.266 20 T C 2.232 176.956 174.700 0.040 0.000 1.040 20 T CA 1.844 63.965 62.100 0.035 0.000 1.141 20 T CB -0.900 67.985 68.868 0.028 0.000 0.868 20 T HN 0.344 nan 8.240 nan 0.000 0.444 21 T N -0.138 114.438 114.554 0.036 0.000 2.904 21 T HA 0.067 4.417 4.350 0.000 0.000 0.267 21 T C 2.039 176.774 174.700 0.058 0.000 1.059 21 T CA 0.704 62.828 62.100 0.040 0.000 1.137 21 T CB -0.408 68.479 68.868 0.032 0.000 0.879 21 T HN 0.100 nan 8.240 nan 0.000 0.467 22 M N 0.751 120.387 119.600 0.060 0.000 2.288 22 M HA 0.304 4.784 4.480 0.000 0.000 0.266 22 M C 2.306 178.656 176.300 0.083 0.000 1.072 22 M CA 0.618 55.965 55.300 0.079 0.000 1.132 22 M CB -1.023 31.608 32.600 0.051 0.000 1.386 22 M HN 0.316 nan 8.290 nan 0.000 0.432 23 I N 0.275 120.886 120.570 0.068 0.000 2.179 23 I HA -0.272 3.898 4.170 0.000 0.000 0.242 23 I C 2.576 178.755 176.117 0.105 0.000 1.088 23 I CA 1.301 62.650 61.300 0.081 0.000 1.357 23 I CB -0.564 37.485 38.000 0.080 0.000 1.051 23 I HN 0.206 nan 8.210 nan 0.000 0.409 24 A N 0.579 123.451 122.820 0.088 0.000 1.877 24 A HA -0.228 4.092 4.320 0.000 0.000 0.216 24 A C 2.255 179.889 177.584 0.083 0.000 1.186 24 A CA 1.726 53.808 52.037 0.075 0.000 0.620 24 A CB -0.850 18.178 19.000 0.046 0.000 0.822 24 A HN 0.390 nan 8.150 nan 0.000 0.443 25 L N -0.341 120.942 121.223 0.100 0.000 2.056 25 L HA -0.061 4.279 4.340 0.000 0.000 0.207 25 L C 2.284 179.279 176.870 0.208 0.000 1.078 25 L CA 1.600 56.511 54.840 0.118 0.000 0.749 25 L CB -0.534 41.610 42.059 0.142 0.000 0.901 25 L HN 0.389 nan 8.230 nan 0.000 0.433 26 L N -0.220 121.156 121.223 0.255 0.000 2.042 26 L HA -0.241 4.099 4.340 0.000 0.000 0.210 26 L C 2.371 179.347 176.870 0.177 0.000 1.076 26 L CA 1.429 56.422 54.840 0.256 0.000 0.749 26 L CB -0.840 41.288 42.059 0.115 0.000 0.893 26 L HN 0.380 nan 8.230 nan 0.000 0.432 27 N N -0.347 118.439 118.700 0.145 0.000 2.244 27 N HA -0.213 4.527 4.740 0.000 0.000 0.183 27 N C 1.771 177.338 175.510 0.095 0.000 1.016 27 N CA 1.089 54.224 53.050 0.141 0.000 0.866 27 N CB -0.051 38.555 38.487 0.198 0.000 0.980 27 N HN 0.448 nan 8.380 nan 0.000 0.430 28 E N 1.006 121.248 120.200 0.070 0.000 2.051 28 E HA -0.124 4.226 4.350 0.000 0.000 0.192 28 E C 1.376 177.986 176.600 0.017 0.000 0.991 28 E CA 0.917 57.333 56.400 0.026 0.000 0.799 28 E CB 0.062 29.762 29.700 -0.000 0.000 0.748 28 E HN 0.326 nan 8.360 nan 0.000 0.449 29 N N 0.547 119.271 118.700 0.040 0.000 2.270 29 N HA -0.137 4.603 4.740 0.000 0.000 0.181 29 N C 2.004 177.550 175.510 0.060 0.000 1.016 29 N CA 0.550 53.620 53.050 0.033 0.000 0.870 29 N CB -0.101 38.441 38.487 0.091 0.000 0.979 29 N HN 0.173 nan 8.380 nan 0.000 0.431 30 L N 1.667 122.943 121.223 0.088 0.000 2.017 30 L HA -0.088 4.252 4.340 0.000 0.000 0.208 30 L C 2.264 179.160 176.870 0.044 0.000 1.073 30 L CA 1.543 56.426 54.840 0.071 0.000 0.745 30 L CB -0.822 41.288 42.059 0.084 0.000 0.894 30 L HN 0.051 nan 8.230 nan 0.000 0.432 31 A N -0.599 122.245 122.820 0.041 0.000 1.902 31 A HA -0.098 4.222 4.320 0.000 0.000 0.217 31 A C 2.451 180.034 177.584 -0.001 0.000 1.181 31 A CA 1.868 53.919 52.037 0.024 0.000 0.623 31 A CB -1.200 17.813 19.000 0.021 0.000 0.818 31 A HN 0.578 nan 8.150 nan 0.000 0.443 32 A N -0.263 122.548 122.820 -0.014 0.000 1.877 32 A HA -0.120 4.200 4.320 0.000 0.000 0.216 32 A C 2.458 180.003 177.584 -0.064 0.000 1.186 32 A CA 2.662 54.673 52.037 -0.044 0.000 0.620 32 A CB -1.373 17.591 19.000 -0.060 0.000 0.822 32 A HN 0.757 nan 8.150 nan 0.000 0.443 33 T N -1.862 112.664 114.554 -0.047 0.000 2.896 33 T HA 0.035 4.385 4.350 0.000 0.000 0.263 33 T C 1.840 176.510 174.700 -0.051 0.000 1.050 33 T CA 1.199 63.262 62.100 -0.062 0.000 1.140 33 T CB -0.508 68.348 68.868 -0.020 0.000 0.877 33 T HN 0.321 nan 8.240 nan 0.000 0.457 34 I N 1.912 122.469 120.570 -0.022 0.000 2.226 34 I HA -0.134 4.036 4.170 0.000 0.000 0.245 34 I C 2.653 178.752 176.117 -0.030 0.000 1.100 34 I CA 1.770 63.060 61.300 -0.016 0.000 1.374 34 I CB -0.446 37.559 38.000 0.007 0.000 1.057 34 I HN 0.228 nan 8.210 nan 0.000 0.413 35 D N 0.949 121.331 120.400 -0.031 0.000 2.097 35 D HA -0.202 4.438 4.640 0.000 0.000 0.195 35 D C 2.042 178.300 176.300 -0.071 0.000 0.989 35 D CA 1.207 55.188 54.000 -0.033 0.000 0.827 35 D CB -0.062 40.727 40.800 -0.019 0.000 0.966 35 D HN 0.100 nan 8.370 nan 0.000 0.456 36 L N 0.322 121.477 121.223 -0.113 0.000 2.083 36 L HA -0.030 4.310 4.340 0.000 0.000 0.209 36 L C 2.202 178.979 176.870 -0.156 0.000 1.083 36 L CA 1.902 56.628 54.840 -0.190 0.000 0.752 36 L CB -0.830 41.028 42.059 -0.336 0.000 0.899 36 L HN 0.077 nan 8.230 nan 0.000 0.433 37 A N -1.108 121.644 122.820 -0.113 0.000 1.902 37 A HA -0.171 4.149 4.320 0.000 0.000 0.217 37 A C 2.143 179.660 177.584 -0.112 0.000 1.181 37 A CA 1.825 53.810 52.037 -0.086 0.000 0.623 37 A CB -0.757 18.209 19.000 -0.057 0.000 0.818 37 A HN 0.384 nan 8.150 nan 0.000 0.443 38 L N -0.322 120.846 121.223 -0.093 0.000 2.056 38 L HA -0.092 4.248 4.340 0.000 0.000 0.207 38 L C 2.360 179.127 176.870 -0.172 0.000 1.078 38 L CA 1.411 56.196 54.840 -0.091 0.000 0.749 38 L CB -0.523 41.524 42.059 -0.021 0.000 0.901 38 L HN 0.387 nan 8.230 nan 0.000 0.433 39 I N -1.224 119.229 120.570 -0.194 0.000 2.264 39 I HA -0.343 3.827 4.170 0.000 0.000 0.248 39 I C 2.240 178.109 176.117 -0.413 0.000 1.111 39 I CA 1.538 62.613 61.300 -0.375 0.000 1.382 39 I CB -0.518 37.278 38.000 -0.340 0.000 1.060 39 I HN 0.273 nan 8.210 nan 0.000 0.418 40 T N 0.326 114.744 114.554 -0.227 0.000 2.777 40 T HA -0.129 4.221 4.350 0.000 0.000 0.266 40 T C 1.982 176.486 174.700 -0.326 0.000 1.040 40 T CA 0.974 62.986 62.100 -0.145 0.000 1.141 40 T CB -0.054 68.830 68.868 0.027 0.000 0.868 40 T HN 0.156 nan 8.240 nan 0.000 0.444 41 K N 0.999 121.115 120.400 -0.473 0.000 2.097 41 K HA -0.055 4.265 4.320 0.000 0.000 0.205 41 K C 2.427 178.385 176.600 -1.069 0.000 1.050 41 K CA 1.065 56.807 56.287 -0.908 0.000 0.938 41 K CB -0.375 31.507 32.500 -1.030 0.000 0.718 41 K HN 0.299 nan 8.250 nan 0.000 0.442 42 Q N 0.938 120.394 119.800 -0.574 0.000 2.061 42 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 42 Q C 1.822 177.759 176.000 -0.105 0.000 0.984 42 Q CA 2.148 57.852 55.803 -0.165 0.000 0.846 42 Q CB -0.335 28.359 28.738 -0.074 0.000 0.902 42 Q HN 0.254 nan 8.270 nan 0.000 0.421 43 A N -0.631 122.037 122.820 -0.254 0.000 1.873 43 A HA -0.213 4.107 4.320 0.000 0.000 0.215 43 A C 2.013 179.403 177.584 -0.324 0.000 1.186 43 A CA 1.773 53.599 52.037 -0.351 0.000 0.616 43 A CB -1.181 17.697 19.000 -0.203 0.000 0.823 43 A HN 0.739 nan 8.150 nan 0.000 0.442 44 H N -1.685 117.154 119.070 -0.385 0.000 2.319 44 H HA -0.229 4.327 4.556 -0.000 0.000 0.297 44 H C 1.803 177.160 175.328 0.047 0.000 1.097 44 H CA 2.588 58.452 56.048 -0.308 0.000 1.285 44 H CB -0.211 29.217 29.762 -0.556 0.000 1.368 44 H HN 0.620 nan 8.280 nan 0.000 0.495 45 W N 0.415 121.762 121.300 0.078 0.000 2.418 45 W HA 0.031 4.691 4.660 0.000 0.000 0.292 45 W C 1.497 178.082 176.519 0.110 0.000 1.213 45 W CA 0.587 57.988 57.345 0.094 0.000 1.283 45 W CB -0.521 29.020 29.460 0.135 0.000 1.119 45 W HN 0.364 nan 8.180 nan 0.000 0.542 46 N N 0.540 119.425 118.700 0.309 0.000 2.236 46 N HA 0.047 4.787 4.740 0.000 0.000 0.196 46 N C 0.726 176.425 175.510 0.314 0.000 1.114 46 N CA 0.054 53.308 53.050 0.340 0.000 0.859 46 N CB 0.472 39.187 38.487 0.381 0.000 0.982 46 N HN 0.142 nan 8.380 nan 0.000 0.493 47 L N -0.245 121.058 121.223 0.132 0.000 2.426 47 L HA 0.387 4.728 4.340 0.000 0.000 0.271 47 L C -0.552 176.531 176.870 0.355 0.000 1.169 47 L CA -0.065 54.888 54.840 0.188 0.000 0.836 47 L CB 0.578 42.645 42.059 0.013 0.000 1.112 47 L HN -0.203 nan 8.230 nan 0.000 0.465 48 K N 2.775 123.365 120.400 0.317 0.000 2.527 48 K HA 0.859 5.179 4.320 0.000 0.000 0.260 48 K C -0.590 176.118 176.600 0.180 0.000 0.937 48 K CA -0.481 55.917 56.287 0.185 0.000 0.826 48 K CB 2.222 34.781 32.500 0.098 0.000 1.359 48 K HN 1.091 nan 8.250 nan 0.000 0.434 49 G N 1.094 109.967 108.800 0.122 0.000 2.361 49 G HA2 -0.015 3.945 3.960 0.000 0.000 0.331 49 G HA3 -0.015 3.945 3.960 0.000 0.000 0.331 49 G C -2.632 172.336 174.900 0.112 0.000 1.324 49 G CA -1.026 44.140 45.100 0.108 0.000 0.984 49 G HN 0.339 nan 8.290 nan 0.000 0.586 50 P HA -0.023 nan 4.420 nan 0.000 0.219 50 P C 1.208 178.562 177.300 0.091 0.000 1.146 50 P CA 1.279 64.423 63.100 0.073 0.000 0.808 50 P CB 0.093 31.825 31.700 0.053 0.000 0.779 51 Q N -2.050 117.807 119.800 0.095 0.000 2.228 51 Q HA 0.128 4.468 4.340 0.000 0.000 0.211 51 Q C 1.236 177.277 176.000 0.069 0.000 0.890 51 Q CA -0.331 55.514 55.803 0.071 0.000 0.953 51 Q CB -0.687 28.081 28.738 0.049 0.000 1.053 51 Q HN 0.152 nan 8.270 nan 0.000 0.471 52 F N 1.306 121.248 119.950 -0.013 0.000 2.027 52 F HA -0.343 4.184 4.527 -0.000 0.000 0.297 52 F C 1.665 177.451 175.800 -0.023 0.000 1.129 52 F CA 1.782 59.763 58.000 -0.031 0.000 1.195 52 F CB -0.221 38.744 39.000 -0.058 0.000 0.960 52 F HN 0.244 nan 8.300 nan 0.000 0.485 53 I N 0.733 121.185 120.570 -0.197 0.000 2.252 53 I HA -0.090 4.080 4.170 0.000 0.000 0.245 53 I C 2.427 178.407 176.117 -0.230 0.000 1.102 53 I CA 1.656 62.751 61.300 -0.342 0.000 1.385 53 I CB -1.235 36.764 38.000 -0.003 0.000 1.064 53 I HN 0.265 nan 8.210 nan 0.000 0.414 54 A N -0.376 122.367 122.820 -0.128 0.000 1.877 54 A HA -0.159 4.161 4.320 0.000 0.000 0.216 54 A C 2.366 179.849 177.584 -0.167 0.000 1.186 54 A CA 2.237 54.208 52.037 -0.110 0.000 0.620 54 A CB -1.242 17.723 19.000 -0.059 0.000 0.822 54 A HN 0.311 nan 8.150 nan 0.000 0.443 55 V N -0.577 119.216 119.914 -0.202 0.000 2.427 55 V HA -0.242 3.879 4.120 0.000 0.000 0.248 55 V C 2.424 178.351 176.094 -0.279 0.000 1.051 55 V CA 2.376 64.514 62.300 -0.269 0.000 1.048 55 V CB -1.045 30.610 31.823 -0.279 0.000 0.666 55 V HN 0.844 nan 8.190 nan 0.000 0.456 56 H N 0.975 119.765 119.070 -0.466 0.000 2.289 56 H HA -0.195 4.360 4.556 -0.000 0.000 0.296 56 H C 2.285 177.508 175.328 -0.175 0.000 1.091 56 H CA 2.440 58.208 56.048 -0.467 0.000 1.274 56 H CB -0.010 29.159 29.762 -0.988 0.000 1.364 56 H HN 0.516 nan 8.280 nan 0.000 0.490 57 E N -0.279 119.810 120.200 -0.184 0.000 2.106 57 E HA -0.182 4.168 4.350 0.000 0.000 0.192 57 E C 2.373 178.836 176.600 -0.228 0.000 0.984 57 E CA 0.988 57.288 56.400 -0.167 0.000 0.806 57 E CB -0.137 29.510 29.700 -0.088 0.000 0.750 57 E HN 0.546 nan 8.360 nan 0.000 0.458 58 M N 0.821 120.253 119.600 -0.281 0.000 2.108 58 M HA -0.190 4.290 4.480 0.000 0.000 0.261 58 M C 1.995 177.881 176.300 -0.691 0.000 1.066 58 M CA 1.467 56.522 55.300 -0.409 0.000 1.107 58 M CB 0.016 32.359 32.600 -0.427 0.000 1.356 58 M HN 0.105 nan 8.290 nan 0.000 0.406 59 L N -0.272 120.587 121.223 -0.607 0.000 2.201 59 L HA -0.207 4.133 4.340 0.000 0.000 0.212 59 L C 1.789 178.419 176.870 -0.400 0.000 1.105 59 L CA 0.800 55.308 54.840 -0.554 0.000 0.775 59 L CB -0.837 41.023 42.059 -0.332 0.000 0.913 59 L HN 0.269 nan 8.230 nan 0.000 0.440 60 D N 0.197 120.340 120.400 -0.429 0.000 2.144 60 D HA -0.110 4.530 4.640 0.000 0.000 0.200 60 D C 2.164 178.347 176.300 -0.195 0.000 0.978 60 D CA 1.345 55.105 54.000 -0.400 0.000 0.833 60 D CB -0.199 40.362 40.800 -0.399 0.000 0.961 60 D HN 0.281 nan 8.370 nan 0.000 0.470 61 G N 0.155 108.865 108.800 -0.149 0.000 2.440 61 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 61 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 61 G C 1.383 176.365 174.900 0.136 0.000 1.154 61 G CA 0.286 45.378 45.100 -0.013 0.000 0.767 61 G HN 0.143 nan 8.290 nan 0.000 0.552 62 F N 1.203 121.120 119.950 -0.054 0.000 2.095 62 F HA -0.017 4.510 4.527 0.000 0.000 0.298 62 F C 2.678 178.473 175.800 -0.008 0.000 1.104 62 F CA 1.229 59.227 58.000 -0.004 0.000 1.232 62 F CB -1.000 38.015 39.000 0.024 0.000 0.987 62 F HN 0.109 nan 8.300 nan 0.000 0.475 63 R N 0.981 121.553 120.500 0.120 0.000 2.081 63 R HA -0.095 4.245 4.340 0.000 0.000 0.235 63 R C 2.157 178.450 176.300 -0.011 0.000 1.131 63 R CA 1.633 57.735 56.100 0.004 0.000 0.960 63 R CB -1.053 29.170 30.300 -0.128 0.000 0.856 63 R HN 0.165 nan 8.270 nan 0.000 0.436 64 A N 0.495 123.303 122.820 -0.020 0.000 1.902 64 A HA -0.169 4.151 4.320 0.000 0.000 0.217 64 A C 2.002 179.568 177.584 -0.031 0.000 1.181 64 A CA 1.754 53.772 52.037 -0.032 0.000 0.623 64 A CB -0.497 18.482 19.000 -0.034 0.000 0.818 64 A HN 0.562 nan 8.150 nan 0.000 0.443 65 E N -0.118 120.087 120.200 0.008 0.000 2.051 65 E HA -0.132 4.218 4.350 0.000 0.000 0.192 65 E C 1.967 178.564 176.600 -0.005 0.000 0.991 65 E CA 1.130 57.523 56.400 -0.012 0.000 0.799 65 E CB -0.313 29.433 29.700 0.076 0.000 0.748 65 E HN 0.605 nan 8.360 nan 0.000 0.449 66 L N 1.293 122.552 121.223 0.061 0.000 2.042 66 L HA -0.232 4.108 4.340 0.000 0.000 0.210 66 L C 2.023 178.900 176.870 0.010 0.000 1.076 66 L CA 1.042 55.920 54.840 0.064 0.000 0.749 66 L CB -0.408 41.664 42.059 0.021 0.000 0.893 66 L HN 0.105 nan 8.230 nan 0.000 0.432 67 D N -0.018 120.366 120.400 -0.026 0.000 2.123 67 D HA -0.194 4.446 4.640 0.000 0.000 0.196 67 D C 1.800 178.059 176.300 -0.068 0.000 0.992 67 D CA 1.280 55.256 54.000 -0.039 0.000 0.833 67 D CB -0.207 40.567 40.800 -0.043 0.000 0.954 67 D HN 0.305 nan 8.370 nan 0.000 0.455 68 D N -0.538 119.779 120.400 -0.139 0.000 2.123 68 D HA -0.099 4.541 4.640 0.000 0.000 0.200 68 D C 1.994 178.159 176.300 -0.226 0.000 0.976 68 D CA 0.792 54.666 54.000 -0.210 0.000 0.831 68 D CB -0.267 40.350 40.800 -0.306 0.000 0.974 68 D HN 0.385 nan 8.370 nan 0.000 0.469 69 H N 0.166 119.226 119.070 -0.017 0.000 2.389 69 H HA -0.009 4.548 4.556 0.000 0.000 0.299 69 H C 2.381 177.703 175.328 -0.010 0.000 1.081 69 H CA 0.433 56.473 56.048 -0.013 0.000 1.345 69 H CB -0.382 29.376 29.762 -0.006 0.000 1.393 69 H HN 0.013 nan 8.280 nan 0.000 0.520 70 V N 1.487 121.451 119.914 0.083 0.000 2.287 70 V HA -0.237 3.883 4.120 0.000 0.000 0.248 70 V C 2.123 178.229 176.094 0.020 0.000 1.053 70 V CA 2.035 64.362 62.300 0.045 0.000 1.027 70 V CB -0.300 31.535 31.823 0.019 0.000 0.646 70 V HN 0.348 nan 8.190 nan 0.000 0.447 71 D N -0.300 120.097 120.400 -0.005 0.000 2.097 71 D HA -0.129 4.511 4.640 0.000 0.000 0.195 71 D C 2.299 178.587 176.300 -0.019 0.000 0.989 71 D CA 1.910 55.898 54.000 -0.020 0.000 0.827 71 D CB -0.359 40.419 40.800 -0.036 0.000 0.966 71 D HN 0.408 nan 8.370 nan 0.000 0.456 72 T N 1.065 115.611 114.554 -0.014 0.000 2.746 72 T HA -0.061 4.289 4.350 0.000 0.000 0.267 72 T C 2.247 176.927 174.700 -0.033 0.000 1.039 72 T CA 0.525 62.614 62.100 -0.019 0.000 1.142 72 T CB -0.104 68.768 68.868 0.007 0.000 0.866 72 T HN 0.142 nan 8.240 nan 0.000 0.444 73 I N 1.259 121.825 120.570 -0.008 0.000 2.202 73 I HA -0.157 4.013 4.170 0.000 0.000 0.242 73 I C 2.923 179.030 176.117 -0.017 0.000 1.091 73 I CA 1.135 62.420 61.300 -0.023 0.000 1.368 73 I CB -0.466 37.570 38.000 0.060 0.000 1.058 73 I HN 0.185 nan 8.210 nan 0.000 0.410 74 A N 0.457 123.275 122.820 -0.002 0.000 1.877 74 A HA -0.226 4.094 4.320 0.000 0.000 0.216 74 A C 2.209 179.774 177.584 -0.032 0.000 1.186 74 A CA 1.730 53.761 52.037 -0.010 0.000 0.620 74 A CB -0.633 18.360 19.000 -0.012 0.000 0.822 74 A HN 0.451 nan 8.150 nan 0.000 0.443 75 E N -1.015 119.162 120.200 -0.038 0.000 2.150 75 E HA -0.210 4.140 4.350 0.000 0.000 0.193 75 E C 2.243 178.813 176.600 -0.050 0.000 0.985 75 E CA 1.113 57.486 56.400 -0.046 0.000 0.814 75 E CB -0.124 29.549 29.700 -0.044 0.000 0.752 75 E HN 0.463 nan 8.360 nan 0.000 0.466 76 R N 1.408 121.873 120.500 -0.059 0.000 2.081 76 R HA -0.101 4.239 4.340 0.000 0.000 0.235 76 R C 2.030 178.300 176.300 -0.051 0.000 1.131 76 R CA 1.636 57.693 56.100 -0.071 0.000 0.960 76 R CB -0.687 29.541 30.300 -0.120 0.000 0.856 76 R HN 0.141 nan 8.270 nan 0.000 0.436 77 A N -0.326 122.472 122.820 -0.037 0.000 1.908 77 A HA -0.117 4.203 4.320 0.000 0.000 0.218 77 A C 2.321 179.894 177.584 -0.018 0.000 1.181 77 A CA 1.894 53.924 52.037 -0.012 0.000 0.627 77 A CB -0.723 18.282 19.000 0.008 0.000 0.818 77 A HN 0.193 nan 8.150 nan 0.000 0.445 78 V N -0.311 119.581 119.914 -0.037 0.000 2.379 78 V HA -0.293 3.827 4.120 0.000 0.000 0.245 78 V C 2.582 178.656 176.094 -0.033 0.000 1.044 78 V CA 2.136 64.409 62.300 -0.044 0.000 1.036 78 V CB -0.969 30.814 31.823 -0.067 0.000 0.664 78 V HN 0.638 nan 8.190 nan 0.000 0.453 79 Q N 0.059 119.838 119.800 -0.035 0.000 2.152 79 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 79 Q C 1.945 177.934 176.000 -0.017 0.000 0.985 79 Q CA 2.080 57.865 55.803 -0.030 0.000 0.863 79 Q CB -0.286 28.431 28.738 -0.035 0.000 0.904 79 Q HN 0.870 nan 8.270 nan 0.000 0.422 80 I N -4.351 116.211 120.570 -0.013 0.000 3.855 80 I HA 0.381 4.551 4.170 0.000 0.000 0.327 80 I C 0.736 176.861 176.117 0.013 0.000 1.359 80 I CA 0.556 61.854 61.300 -0.002 0.000 1.142 80 I CB 0.053 38.050 38.000 -0.006 0.000 1.041 80 I HN 0.202 nan 8.210 nan 0.000 0.403 81 G N 0.659 109.471 108.800 0.020 0.000 2.179 81 G HA2 -0.162 3.798 3.960 0.000 0.000 0.220 81 G HA3 -0.162 3.798 3.960 0.000 0.000 0.220 81 G C 0.367 175.305 174.900 0.062 0.000 0.990 81 G CA -0.307 44.821 45.100 0.047 0.000 0.646 81 G HN 0.827 nan 8.290 nan 0.000 0.517 82 G N -1.141 107.683 108.800 0.040 0.000 2.753 82 G HA2 0.675 4.636 3.960 0.000 0.000 0.285 82 G HA3 0.675 4.636 3.960 0.000 0.000 0.285 82 G C -0.394 174.505 174.900 -0.002 0.000 1.344 82 G CA 0.305 45.431 45.100 0.043 0.000 1.050 82 G HN 0.537 nan 8.290 nan 0.000 0.532 83 T N 0.288 114.810 114.554 -0.054 0.000 2.824 83 T HA 0.601 4.951 4.350 0.000 0.000 0.280 83 T C 0.186 174.658 174.700 -0.380 0.000 0.995 83 T CA -0.023 61.911 62.100 -0.276 0.000 1.009 83 T CB 1.476 70.061 68.868 -0.472 0.000 0.955 83 T HN 0.788 nan 8.240 nan 0.000 0.452 84 A N 2.951 125.564 122.820 -0.346 0.000 2.301 84 A HA 0.630 4.950 4.320 0.000 0.000 0.298 84 A C -1.188 176.186 177.584 -0.350 0.000 1.185 84 A CA -0.455 51.447 52.037 -0.225 0.000 0.830 84 A CB 0.024 18.961 19.000 -0.105 0.000 1.112 84 A HN 0.851 nan 8.150 nan 0.000 0.508 85 Y N 1.441 121.751 120.300 0.017 0.000 2.402 85 Y HA 0.500 5.051 4.550 0.000 0.000 0.332 85 Y C 1.155 177.063 175.900 0.014 0.000 0.960 85 Y CA -0.001 58.109 58.100 0.016 0.000 1.228 85 Y CB 1.953 40.424 38.460 0.017 0.000 1.120 85 Y HN 0.730 nan 8.280 nan 0.000 0.491 86 G N 1.087 109.959 108.800 0.120 0.000 3.979 86 G HA2 0.070 4.030 3.960 0.000 0.000 0.287 86 G HA3 0.070 4.030 3.960 0.000 0.000 0.287 86 G C 0.104 175.042 174.900 0.063 0.000 1.011 86 G CA -0.314 44.831 45.100 0.076 0.000 0.818 86 G HN 0.528 nan 8.290 nan 0.000 0.470 87 T N -2.532 112.069 114.554 0.078 0.000 2.828 87 T HA 0.311 4.661 4.350 0.000 0.000 0.290 87 T C 1.658 176.390 174.700 0.054 0.000 1.019 87 T CA 0.529 62.665 62.100 0.060 0.000 1.031 87 T CB 1.392 70.299 68.868 0.066 0.000 1.001 87 T HN -0.121 nan 8.240 nan 0.000 0.531 88 T N 1.463 116.044 114.554 0.045 0.000 2.699 88 T HA -0.179 4.171 4.350 0.000 0.000 0.268 88 T C 2.036 176.759 174.700 0.038 0.000 1.036 88 T CA 1.857 63.981 62.100 0.041 0.000 1.147 88 T CB -0.406 68.486 68.868 0.040 0.000 0.862 88 T HN 0.652 nan 8.240 nan 0.000 0.446 89 Q N 0.314 120.137 119.800 0.039 0.000 2.119 89 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 89 Q C 2.512 178.528 176.000 0.027 0.000 0.972 89 Q CA 0.826 56.648 55.803 0.031 0.000 0.847 89 Q CB -0.594 28.162 28.738 0.031 0.000 0.903 89 Q HN 0.360 nan 8.270 nan 0.000 0.433 90 V N -0.558 119.380 119.914 0.040 0.000 2.323 90 V HA -0.194 3.926 4.120 0.000 0.000 0.244 90 V C 2.061 178.170 176.094 0.025 0.000 1.041 90 V CA 1.305 63.623 62.300 0.031 0.000 1.025 90 V CB -0.475 31.392 31.823 0.072 0.000 0.656 90 V HN 0.173 nan 8.190 nan 0.000 0.451 91 V N -0.502 119.434 119.914 0.036 0.000 2.343 91 V HA -0.216 3.904 4.120 0.000 0.000 0.247 91 V C 2.472 178.577 176.094 0.019 0.000 1.051 91 V CA 1.994 64.311 62.300 0.028 0.000 1.036 91 V CB -0.366 31.475 31.823 0.030 0.000 0.654 91 V HN 0.426 nan 8.190 nan 0.000 0.451 92 V N 0.418 120.345 119.914 0.022 0.000 2.469 92 V HA -0.273 3.848 4.120 0.000 0.000 0.251 92 V C 2.730 178.831 176.094 0.011 0.000 1.064 92 V CA 2.805 65.117 62.300 0.020 0.000 1.066 92 V CB -0.423 31.415 31.823 0.025 0.000 0.667 92 V HN 0.679 nan 8.190 nan 0.000 0.461 93 K N -1.144 119.259 120.400 0.005 0.000 2.137 93 K HA 0.000 4.320 4.320 0.000 0.000 0.202 93 K C 1.858 178.452 176.600 -0.010 0.000 1.052 93 K CA 1.154 57.438 56.287 -0.005 0.000 0.961 93 K CB -0.296 32.197 32.500 -0.013 0.000 0.741 93 K HN 0.584 nan 8.250 nan 0.000 0.452 94 E N 0.338 120.533 120.200 -0.009 0.000 2.364 94 E HA 0.070 4.420 4.350 0.000 0.000 0.196 94 E C 0.470 177.064 176.600 -0.009 0.000 0.990 94 E CA 0.144 56.536 56.400 -0.014 0.000 0.886 94 E CB 0.205 29.895 29.700 -0.016 0.000 0.866 94 E HN 0.376 nan 8.360 nan 0.000 0.493 95 S N 0.269 115.968 115.700 -0.003 0.000 2.549 95 S HA 0.272 4.743 4.470 0.000 0.000 0.279 95 S C 0.934 175.531 174.600 -0.006 0.000 1.321 95 S CA 0.319 58.515 58.200 -0.006 0.000 1.054 95 S CB 0.888 64.087 63.200 -0.002 0.000 0.899 95 S HN 0.292 nan 8.310 nan 0.000 0.497 96 R N 4.104 124.597 120.500 -0.012 0.000 2.393 96 R HA 0.421 4.761 4.340 0.000 0.000 0.244 96 R C 0.589 176.887 176.300 -0.003 0.000 0.920 96 R CA 0.093 56.188 56.100 -0.009 0.000 1.076 96 R CB -0.945 29.346 30.300 -0.016 0.000 1.119 96 R HN 0.738 nan 8.270 nan 0.000 0.524 97 L N 1.847 123.070 121.223 0.001 0.000 2.416 97 L HA 0.175 4.515 4.340 0.000 0.000 0.272 97 L C 0.749 177.637 176.870 0.030 0.000 1.161 97 L CA -0.274 54.575 54.840 0.014 0.000 0.845 97 L CB 1.095 43.162 42.059 0.014 0.000 1.119 97 L HN 0.329 nan 8.230 nan 0.000 0.464 98 K N 4.981 125.401 120.400 0.034 0.000 2.484 98 K HA 0.085 4.405 4.320 0.000 0.000 0.280 98 K C -2.185 174.449 176.600 0.057 0.000 1.013 98 K CA -1.220 55.086 56.287 0.032 0.000 1.029 98 K CB 0.508 33.019 32.500 0.019 0.000 0.902 98 K HN 0.214 nan 8.250 nan 0.000 0.481 99 P HA -0.158 nan 4.420 nan 0.000 0.261 99 P C -1.198 176.158 177.300 0.093 0.000 1.173 99 P CA 0.408 63.552 63.100 0.073 0.000 0.760 99 P CB 0.120 31.847 31.700 0.046 0.000 0.783 100 Y N 6.455 126.767 120.300 0.019 0.000 2.359 100 Y HA 0.248 4.798 4.550 0.000 0.000 0.330 100 Y C -1.619 174.288 175.900 0.012 0.000 1.143 100 Y CA -1.925 56.188 58.100 0.022 0.000 1.318 100 Y CB 0.184 38.670 38.460 0.044 0.000 1.234 100 Y HN 0.363 nan 8.280 nan 0.000 0.522 101 P HA 0.072 nan 4.420 nan 0.000 0.276 101 P C -0.075 177.155 177.300 -0.117 0.000 1.230 101 P CA -0.152 62.794 63.100 -0.258 0.000 0.776 101 P CB 1.040 32.514 31.700 -0.378 0.000 0.888 102 T N -2.780 111.759 114.554 -0.025 0.000 3.105 102 T HA 0.041 4.391 4.350 0.000 0.000 0.253 102 T C 0.516 175.176 174.700 -0.068 0.000 1.047 102 T CA -0.061 62.059 62.100 0.033 0.000 0.944 102 T CB -0.457 68.468 68.868 0.096 0.000 1.016 102 T HN 0.380 nan 8.240 nan 0.000 0.544 103 D N 1.659 121.964 120.400 -0.159 0.000 2.440 103 D HA 0.166 4.806 4.640 0.000 0.000 0.216 103 D C 0.601 176.653 176.300 -0.414 0.000 1.150 103 D CA -0.624 53.274 54.000 -0.169 0.000 0.832 103 D CB -0.378 40.405 40.800 -0.029 0.000 0.992 103 D HN 0.729 nan 8.370 nan 0.000 0.502 104 I N -3.457 116.724 120.570 -0.649 0.000 2.648 104 I HA 0.556 4.726 4.170 0.000 0.000 0.304 104 I C -0.439 175.152 176.117 -0.876 0.000 1.009 104 I CA -1.040 59.868 61.300 -0.653 0.000 1.114 104 I CB 1.615 39.272 38.000 -0.571 0.000 1.293 104 I HN -0.291 nan 8.210 nan 0.000 0.449 105 Y N 2.955 123.288 120.300 0.054 0.000 2.856 105 Y HA 0.469 5.019 4.550 -0.000 0.000 0.252 105 Y C 1.386 177.448 175.900 0.271 0.000 1.145 105 Y CA 0.181 58.433 58.100 0.252 0.000 1.204 105 Y CB -0.471 38.080 38.460 0.150 0.000 1.403 105 Y HN 0.712 nan 8.280 nan 0.000 0.462 106 A N 1.315 124.305 122.820 0.283 0.000 2.565 106 A HA 0.188 4.508 4.320 0.000 0.000 0.237 106 A C 1.459 179.195 177.584 0.253 0.000 1.053 106 A CA 0.266 52.437 52.037 0.224 0.000 0.755 106 A CB 0.072 19.167 19.000 0.158 0.000 0.980 106 A HN 0.252 nan 8.150 nan 0.000 0.506 107 V N 2.777 122.831 119.914 0.233 0.000 2.278 107 V HA -0.309 3.811 4.120 0.000 0.000 0.251 107 V C 2.385 178.579 176.094 0.168 0.000 1.062 107 V CA 2.525 64.942 62.300 0.195 0.000 1.038 107 V CB -1.163 30.735 31.823 0.125 0.000 0.646 107 V HN 1.082 nan 8.190 nan 0.000 0.447 108 H N -0.176 118.938 119.070 0.075 0.000 2.352 108 H HA -0.188 4.369 4.556 0.000 0.000 0.299 108 H C 2.185 177.534 175.328 0.034 0.000 1.097 108 H CA 2.003 58.081 56.048 0.050 0.000 1.311 108 H CB 0.040 29.826 29.762 0.040 0.000 1.377 108 H HN 0.449 nan 8.280 nan 0.000 0.504 109 D N -0.338 120.085 120.400 0.038 0.000 2.117 109 D HA -0.135 4.505 4.640 0.000 0.000 0.197 109 D C 2.240 178.439 176.300 -0.167 0.000 0.987 109 D CA 0.929 54.868 54.000 -0.101 0.000 0.829 109 D CB -0.435 40.278 40.800 -0.145 0.000 0.961 109 D HN 0.552 nan 8.370 nan 0.000 0.460 110 H N 0.249 119.321 119.070 0.002 0.000 2.357 110 H HA 0.015 4.572 4.556 0.000 0.000 0.301 110 H C 2.473 177.818 175.328 0.029 0.000 1.082 110 H CA 0.568 56.657 56.048 0.068 0.000 1.342 110 H CB -0.196 29.629 29.762 0.105 0.000 1.389 110 H HN 0.159 nan 8.280 nan 0.000 0.511 111 L N 0.035 121.291 121.223 0.054 0.000 2.012 111 L HA -0.181 4.159 4.340 0.000 0.000 0.210 111 L C 2.731 179.569 176.870 -0.053 0.000 1.073 111 L CA 0.882 55.701 54.840 -0.035 0.000 0.748 111 L CB -0.513 41.482 42.059 -0.106 0.000 0.891 111 L HN 0.053 nan 8.230 nan 0.000 0.431 112 V N -0.062 119.757 119.914 -0.159 0.000 2.343 112 V HA -0.280 3.840 4.120 0.000 0.000 0.247 112 V C 2.720 178.795 176.094 -0.031 0.000 1.051 112 V CA 1.841 64.063 62.300 -0.131 0.000 1.036 112 V CB -0.823 30.874 31.823 -0.209 0.000 0.654 112 V HN 0.488 nan 8.190 nan 0.000 0.451 113 A N -0.433 122.373 122.820 -0.024 0.000 1.930 113 A HA -0.117 4.204 4.320 0.000 0.000 0.217 113 A C 2.194 179.917 177.584 0.232 0.000 1.175 113 A CA 1.611 53.658 52.037 0.015 0.000 0.627 113 A CB -0.477 18.392 19.000 -0.218 0.000 0.815 113 A HN 0.503 nan 8.150 nan 0.000 0.443 114 L N -0.707 120.690 121.223 0.290 0.000 2.093 114 L HA -0.118 4.222 4.340 0.000 0.000 0.208 114 L C 2.407 179.429 176.870 0.253 0.000 1.085 114 L CA 0.941 55.974 54.840 0.322 0.000 0.755 114 L CB -0.440 41.745 42.059 0.210 0.000 0.904 114 L HN 0.353 nan 8.230 nan 0.000 0.435 115 I N -0.077 120.576 120.570 0.137 0.000 2.226 115 I HA -0.315 3.855 4.170 0.000 0.000 0.245 115 I C 2.657 178.852 176.117 0.130 0.000 1.100 115 I CA 1.441 62.810 61.300 0.116 0.000 1.374 115 I CB -0.245 37.795 38.000 0.066 0.000 1.057 115 I HN 0.356 nan 8.210 nan 0.000 0.413 116 E N 1.280 121.545 120.200 0.109 0.000 2.058 116 E HA -0.264 4.086 4.350 0.000 0.000 0.194 116 E C 2.345 179.006 176.600 0.102 0.000 0.997 116 E CA 1.449 57.900 56.400 0.085 0.000 0.801 116 E CB 0.061 29.796 29.700 0.058 0.000 0.746 116 E HN 0.413 nan 8.360 nan 0.000 0.450 117 R N -1.157 119.436 120.500 0.155 0.000 2.080 117 R HA -0.021 4.319 4.340 0.000 0.000 0.222 117 R C 2.291 178.626 176.300 0.058 0.000 1.107 117 R CA 1.161 57.328 56.100 0.112 0.000 0.980 117 R CB -0.285 30.107 30.300 0.154 0.000 0.879 117 R HN 0.270 nan 8.270 nan 0.000 0.439 118 Y N 0.274 120.582 120.300 0.013 0.000 2.224 118 Y HA -0.159 4.390 4.550 -0.000 0.000 0.289 118 Y C 2.543 178.426 175.900 -0.029 0.000 1.146 118 Y CA 1.319 59.401 58.100 -0.028 0.000 1.182 118 Y CB -0.433 37.998 38.460 -0.048 0.000 0.983 118 Y HN 0.200 nan 8.280 nan 0.000 0.524 119 G N -0.244 108.639 108.800 0.138 0.000 2.421 119 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 119 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 119 G C 1.205 176.115 174.900 0.018 0.000 1.171 119 G CA 1.382 46.524 45.100 0.069 0.000 0.775 119 G HN 0.272 nan 8.290 nan 0.000 0.543 120 D N 0.185 120.590 120.400 0.009 0.000 2.104 120 D HA -0.102 4.539 4.640 0.000 0.000 0.194 120 D C 2.792 179.059 176.300 -0.055 0.000 0.994 120 D CA 0.983 54.971 54.000 -0.020 0.000 0.830 120 D CB -0.537 40.254 40.800 -0.014 0.000 0.959 120 D HN 0.217 nan 8.370 nan 0.000 0.452 121 V N 1.225 121.088 119.914 -0.084 0.000 2.358 121 V HA -0.181 3.939 4.120 0.000 0.000 0.246 121 V C 2.511 178.534 176.094 -0.118 0.000 1.047 121 V CA 1.595 63.819 62.300 -0.126 0.000 1.035 121 V CB -0.884 30.818 31.823 -0.202 0.000 0.658 121 V HN 0.177 nan 8.190 nan 0.000 0.452 122 A N 0.784 123.551 122.820 -0.089 0.000 1.917 122 A HA -0.270 4.050 4.320 0.000 0.000 0.219 122 A C 2.067 179.608 177.584 -0.071 0.000 1.182 122 A CA 2.344 54.341 52.037 -0.068 0.000 0.633 122 A CB -0.691 18.299 19.000 -0.017 0.000 0.819 122 A HN 0.596 nan 8.150 nan 0.000 0.448 123 N N -0.500 118.165 118.700 -0.058 0.000 2.216 123 N HA -0.084 4.656 4.740 0.000 0.000 0.183 123 N C 1.580 177.036 175.510 -0.089 0.000 1.017 123 N CA 1.315 54.329 53.050 -0.060 0.000 0.861 123 N CB -0.525 37.939 38.487 -0.039 0.000 0.986 123 N HN 0.450 nan 8.380 nan 0.000 0.428 124 L N 0.883 122.043 121.223 -0.106 0.000 2.017 124 L HA -0.050 4.290 4.340 0.000 0.000 0.208 124 L C 1.924 178.663 176.870 -0.219 0.000 1.073 124 L CA 1.400 56.155 54.840 -0.143 0.000 0.745 124 L CB -0.652 41.327 42.059 -0.133 0.000 0.894 124 L HN -0.118 nan 8.230 nan 0.000 0.432 125 V N -0.088 119.697 119.914 -0.215 0.000 2.427 125 V HA -0.236 3.884 4.120 0.000 0.000 0.248 125 V C 2.796 178.743 176.094 -0.244 0.000 1.051 125 V CA 1.978 64.103 62.300 -0.292 0.000 1.048 125 V CB -0.744 30.970 31.823 -0.180 0.000 0.666 125 V HN 0.487 nan 8.190 nan 0.000 0.456 126 R N 0.237 120.648 120.500 -0.148 0.000 2.081 126 R HA -0.202 4.138 4.340 0.000 0.000 0.235 126 R C 2.445 178.682 176.300 -0.105 0.000 1.131 126 R CA 1.925 57.966 56.100 -0.098 0.000 0.960 126 R CB -0.221 30.039 30.300 -0.068 0.000 0.856 126 R HN 0.484 nan 8.270 nan 0.000 0.436 127 K N -0.249 120.076 120.400 -0.125 0.000 2.097 127 K HA -0.072 4.248 4.320 0.000 0.000 0.206 127 K C 1.802 178.312 176.600 -0.149 0.000 1.049 127 K CA 1.759 57.978 56.287 -0.113 0.000 0.933 127 K CB 0.048 32.485 32.500 -0.106 0.000 0.717 127 K HN 0.065 nan 8.250 nan 0.000 0.442 128 S N 1.159 116.689 115.700 -0.283 0.000 2.419 128 S HA -0.096 4.374 4.470 0.000 0.000 0.233 128 S C 1.786 176.271 174.600 -0.190 0.000 1.016 128 S CA 1.180 59.118 58.200 -0.436 0.000 0.974 128 S CB -0.282 62.254 63.200 -1.106 0.000 0.786 128 S HN 0.288 nan 8.310 nan 0.000 0.492 129 I N 2.146 122.673 120.570 -0.072 0.000 2.151 129 I HA -0.275 3.895 4.170 0.000 0.000 0.243 129 I C 2.962 179.122 176.117 0.071 0.000 1.080 129 I CA 1.832 63.200 61.300 0.113 0.000 1.339 129 I CB -0.641 37.397 38.000 0.062 0.000 1.039 129 I HN 0.362 nan 8.210 nan 0.000 0.409 130 K N 0.243 120.649 120.400 0.010 0.000 2.057 130 K HA -0.185 4.135 4.320 0.000 0.000 0.206 130 K C 1.688 178.297 176.600 0.015 0.000 1.050 130 K CA 1.928 58.220 56.287 0.008 0.000 0.935 130 K CB -1.045 31.448 32.500 -0.011 0.000 0.715 130 K HN 0.335 nan 8.250 nan 0.000 0.439 131 D N 0.309 120.711 120.400 0.003 0.000 2.144 131 D HA -0.053 4.587 4.640 0.000 0.000 0.199 131 D C 2.168 178.502 176.300 0.055 0.000 0.984 131 D CA 1.560 55.568 54.000 0.014 0.000 0.834 131 D CB -0.242 40.551 40.800 -0.011 0.000 0.955 131 D HN 0.501 nan 8.370 nan 0.000 0.465 132 A N 0.757 123.642 122.820 0.109 0.000 1.897 132 A HA -0.173 4.147 4.320 0.000 0.000 0.215 132 A C 1.975 179.602 177.584 0.072 0.000 1.181 132 A CA 1.798 53.913 52.037 0.130 0.000 0.620 132 A CB -0.581 18.559 19.000 0.233 0.000 0.821 132 A HN 0.154 nan 8.150 nan 0.000 0.443 133 D N -0.045 120.393 120.400 0.063 0.000 2.123 133 D HA -0.174 4.466 4.640 0.000 0.000 0.196 133 D C 1.213 177.529 176.300 0.026 0.000 0.992 133 D CA 1.635 55.657 54.000 0.037 0.000 0.833 133 D CB -0.146 40.672 40.800 0.030 0.000 0.954 133 D HN 0.335 nan 8.370 nan 0.000 0.455 134 D N -0.489 119.926 120.400 0.024 0.000 2.178 134 D HA -0.067 4.573 4.640 0.000 0.000 0.201 134 D C 1.755 178.066 176.300 0.018 0.000 0.980 134 D CA 1.218 55.228 54.000 0.016 0.000 0.842 134 D CB -0.378 40.429 40.800 0.012 0.000 0.948 134 D HN 0.332 nan 8.370 nan 0.000 0.472 135 A N -0.438 122.397 122.820 0.025 0.000 2.206 135 A HA 0.362 4.682 4.320 0.000 0.000 0.211 135 A C 1.770 179.366 177.584 0.019 0.000 1.158 135 A CA 1.198 53.250 52.037 0.024 0.000 0.761 135 A CB -0.189 18.831 19.000 0.033 0.000 0.801 135 A HN 0.261 nan 8.150 nan 0.000 0.473 136 G N -0.629 108.182 108.800 0.018 0.000 2.132 136 G HA2 -0.216 3.745 3.960 0.000 0.000 0.234 136 G HA3 -0.216 3.745 3.960 0.000 0.000 0.234 136 G C -0.134 174.772 174.900 0.010 0.000 0.989 136 G CA 0.313 45.421 45.100 0.013 0.000 0.676 136 G HN 0.564 nan 8.290 nan 0.000 0.522 137 D N 0.585 120.994 120.400 0.015 0.000 2.493 137 D HA 0.410 5.050 4.640 0.000 0.000 0.235 137 D C 1.128 177.427 176.300 -0.001 0.000 1.117 137 D CA -0.575 53.428 54.000 0.004 0.000 0.930 137 D CB 0.290 41.094 40.800 0.006 0.000 1.010 137 D HN 0.120 nan 8.370 nan 0.000 0.514 138 D N 1.936 122.334 120.400 -0.005 0.000 2.144 138 D HA -0.141 4.499 4.640 0.000 0.000 0.200 138 D C 0.941 177.228 176.300 -0.021 0.000 0.978 138 D CA 0.833 54.829 54.000 -0.006 0.000 0.833 138 D CB 0.431 41.228 40.800 -0.005 0.000 0.961 138 D HN 0.474 nan 8.370 nan 0.000 0.470 139 D N 0.094 120.474 120.400 -0.034 0.000 2.117 139 D HA -0.085 4.555 4.640 0.000 0.000 0.198 139 D C 2.011 178.252 176.300 -0.099 0.000 0.982 139 D CA 1.016 54.983 54.000 -0.055 0.000 0.828 139 D CB -0.481 40.288 40.800 -0.052 0.000 0.967 139 D HN 0.119 nan 8.370 nan 0.000 0.464 140 T N 0.651 115.133 114.554 -0.119 0.000 2.777 140 T HA -0.089 4.261 4.350 0.000 0.000 0.266 140 T C 2.004 176.561 174.700 -0.237 0.000 1.040 140 T CA 1.378 63.330 62.100 -0.247 0.000 1.141 140 T CB -0.271 68.481 68.868 -0.194 0.000 0.868 140 T HN 0.185 nan 8.240 nan 0.000 0.444 141 A N 1.452 124.247 122.820 -0.042 0.000 1.908 141 A HA -0.185 4.135 4.320 0.000 0.000 0.218 141 A C 2.079 179.681 177.584 0.029 0.000 1.181 141 A CA 2.196 54.271 52.037 0.064 0.000 0.627 141 A CB -0.806 18.228 19.000 0.057 0.000 0.818 141 A HN 0.530 nan 8.150 nan 0.000 0.445 142 D N -0.646 119.740 120.400 -0.023 0.000 2.149 142 D HA -0.055 4.585 4.640 0.000 0.000 0.201 142 D C 1.718 177.998 176.300 -0.034 0.000 0.972 142 D CA 0.974 54.964 54.000 -0.017 0.000 0.835 142 D CB -0.166 40.621 40.800 -0.022 0.000 0.966 142 D HN 0.481 nan 8.370 nan 0.000 0.476 143 I N -0.295 120.209 120.570 -0.110 0.000 2.179 143 I HA -0.252 3.918 4.170 0.000 0.000 0.242 143 I C 1.572 177.633 176.117 -0.094 0.000 1.088 143 I CA 0.720 61.934 61.300 -0.143 0.000 1.357 143 I CB -0.213 37.618 38.000 -0.282 0.000 1.051 143 I HN 0.046 nan 8.210 nan 0.000 0.409 144 F N 0.661 120.588 119.950 -0.037 0.000 2.293 144 F HA -0.152 4.375 4.527 0.000 0.000 0.300 144 F C 2.668 178.414 175.800 -0.090 0.000 1.086 144 F CA 1.166 59.124 58.000 -0.069 0.000 1.375 144 F CB -1.517 37.452 39.000 -0.052 0.000 1.045 144 F HN 0.014 nan 8.300 nan 0.000 0.516 145 T N -0.186 114.429 114.554 0.102 0.000 2.777 145 T HA -0.130 4.220 4.350 0.000 0.000 0.266 145 T C 2.354 177.047 174.700 -0.012 0.000 1.040 145 T CA 1.292 63.412 62.100 0.034 0.000 1.141 145 T CB -0.580 68.303 68.868 0.026 0.000 0.868 145 T HN 0.262 nan 8.240 nan 0.000 0.444 146 A N 1.466 124.278 122.820 -0.013 0.000 1.902 146 A HA 0.169 4.489 4.320 0.000 0.000 0.217 146 A C 2.629 180.084 177.584 -0.215 0.000 1.181 146 A CA 1.807 53.838 52.037 -0.010 0.000 0.623 146 A CB -1.079 17.983 19.000 0.103 0.000 0.818 146 A HN 0.499 nan 8.150 nan 0.000 0.443 147 A N -0.909 121.650 122.820 -0.435 0.000 1.898 147 A HA -0.071 4.249 4.320 0.000 0.000 0.216 147 A C 2.478 179.830 177.584 -0.386 0.000 1.181 147 A CA 2.086 53.590 52.037 -0.888 0.000 0.620 147 A CB -0.939 17.765 19.000 -0.494 0.000 0.819 147 A HN 0.572 nan 8.150 nan 0.000 0.442 148 S N -0.572 115.021 115.700 -0.179 0.000 2.368 148 S HA -0.200 4.271 4.470 0.000 0.000 0.225 148 S C 2.193 176.737 174.600 -0.094 0.000 1.030 148 S CA 1.536 59.671 58.200 -0.110 0.000 0.999 148 S CB -0.347 62.817 63.200 -0.060 0.000 0.844 148 S HN 0.606 nan 8.310 nan 0.000 0.459 149 R N 0.437 120.888 120.500 -0.080 0.000 2.091 149 R HA -0.018 4.322 4.340 0.000 0.000 0.238 149 R C 2.718 178.987 176.300 -0.052 0.000 1.136 149 R CA 1.718 57.789 56.100 -0.048 0.000 0.959 149 R CB -0.516 29.771 30.300 -0.022 0.000 0.856 149 R HN 0.369 nan 8.270 nan 0.000 0.437 150 S N 1.008 116.666 115.700 -0.071 0.000 2.356 150 S HA -0.085 4.386 4.470 0.000 0.000 0.223 150 S C 1.948 176.489 174.600 -0.098 0.000 1.032 150 S CA 1.035 59.209 58.200 -0.045 0.000 1.005 150 S CB -0.149 63.096 63.200 0.075 0.000 0.867 150 S HN 0.188 nan 8.310 nan 0.000 0.449 151 L N 1.198 122.356 121.223 -0.108 0.000 2.056 151 L HA -0.131 4.209 4.340 0.000 0.000 0.207 151 L C 2.068 178.912 176.870 -0.043 0.000 1.078 151 L CA 1.086 55.878 54.840 -0.079 0.000 0.749 151 L CB -0.534 41.466 42.059 -0.099 0.000 0.901 151 L HN 0.166 nan 8.230 nan 0.000 0.433 152 D N -0.233 120.146 120.400 -0.036 0.000 2.144 152 D HA -0.179 4.461 4.640 0.000 0.000 0.200 152 D C 2.119 178.452 176.300 0.055 0.000 0.978 152 D CA 0.974 54.979 54.000 0.008 0.000 0.833 152 D CB 0.024 40.821 40.800 -0.005 0.000 0.961 152 D HN 0.176 nan 8.370 nan 0.000 0.470 153 K N 0.423 120.828 120.400 0.009 0.000 2.025 153 K HA -0.050 4.270 4.320 0.000 0.000 0.207 153 K C 1.987 178.486 176.600 -0.168 0.000 1.049 153 K CA 1.109 57.417 56.287 0.035 0.000 0.933 153 K CB -0.008 32.450 32.500 -0.070 0.000 0.714 153 K HN 0.024 nan 8.250 nan 0.000 0.438 154 A N 1.390 124.001 122.820 -0.348 0.000 1.902 154 A HA -0.165 4.155 4.320 0.000 0.000 0.217 154 A C 2.041 179.404 177.584 -0.367 0.000 1.181 154 A CA 1.342 52.944 52.037 -0.724 0.000 0.623 154 A CB -0.635 17.714 19.000 -1.085 0.000 0.818 154 A HN 0.386 nan 8.150 nan 0.000 0.443 155 L N -1.291 119.867 121.223 -0.109 0.000 2.046 155 L HA -0.151 4.190 4.340 0.000 0.000 0.208 155 L C 2.197 179.168 176.870 0.168 0.000 1.077 155 L CA 2.431 57.295 54.840 0.040 0.000 0.747 155 L CB -0.823 41.298 42.059 0.102 0.000 0.896 155 L HN 0.678 nan 8.230 nan 0.000 0.432 156 W N -0.196 121.136 121.300 0.053 0.000 2.335 156 W HA -0.276 4.384 4.660 0.000 0.000 0.311 156 W C 2.198 178.892 176.519 0.292 0.000 1.213 156 W CA 1.620 59.049 57.345 0.141 0.000 1.274 156 W CB -0.913 28.624 29.460 0.130 0.000 1.148 156 W HN 0.181 nan 8.180 nan 0.000 0.498 157 F N 0.582 120.349 119.950 -0.305 0.000 2.154 157 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 157 F C 2.353 178.160 175.800 0.012 0.000 1.087 157 F CA 1.680 59.475 58.000 -0.342 0.000 1.274 157 F CB -1.342 37.651 39.000 -0.012 0.000 1.009 157 F HN -0.071 nan 8.300 nan 0.000 0.485 158 L N -0.740 120.645 121.223 0.270 0.000 2.044 158 L HA -0.150 4.190 4.340 0.000 0.000 0.205 158 L C 2.283 179.266 176.870 0.189 0.000 1.075 158 L CA 1.250 56.213 54.840 0.204 0.000 0.747 158 L CB -0.661 41.438 42.059 0.066 0.000 0.903 158 L HN 0.050 nan 8.230 nan 0.000 0.435 159 E N 0.283 120.580 120.200 0.162 0.000 2.150 159 E HA -0.189 4.161 4.350 0.000 0.000 0.193 159 E C 2.248 178.941 176.600 0.154 0.000 0.985 159 E CA 0.973 57.468 56.400 0.160 0.000 0.814 159 E CB -0.165 29.643 29.700 0.180 0.000 0.752 159 E HN 0.475 nan 8.360 nan 0.000 0.466 160 A N 0.846 123.735 122.820 0.115 0.000 2.024 160 A HA -0.217 4.103 4.320 0.000 0.000 0.220 160 A C 1.484 179.031 177.584 -0.061 0.000 1.164 160 A CA 1.522 53.571 52.037 0.021 0.000 0.643 160 A CB -0.691 18.208 19.000 -0.169 0.000 0.806 160 A HN 0.266 nan 8.150 nan 0.000 0.451 161 H N -1.217 117.844 119.070 -0.016 0.000 2.495 161 H HA 0.028 4.584 4.556 0.000 0.000 0.287 161 H C 1.858 177.216 175.328 0.049 0.000 1.033 161 H CA 1.694 57.740 56.048 -0.004 0.000 1.307 161 H CB 0.215 29.968 29.762 -0.014 0.000 1.401 161 H HN 0.470 nan 8.280 nan 0.000 0.555 162 V N -2.881 117.139 119.914 0.176 0.000 3.605 162 V HA 0.099 4.219 4.120 0.000 0.000 0.284 162 V C 1.418 177.587 176.094 0.124 0.000 1.386 162 V CA 0.167 62.566 62.300 0.165 0.000 1.053 162 V CB 0.531 32.452 31.823 0.162 0.000 0.857 162 V HN 0.174 nan 8.190 nan 0.000 0.436 163 Q N 0.835 120.698 119.800 0.105 0.000 2.297 163 Q HA 0.109 4.449 4.340 0.000 0.000 0.204 163 Q C 0.358 176.401 176.000 0.071 0.000 0.962 163 Q CA 1.038 56.896 55.803 0.091 0.000 0.879 163 Q CB 0.269 29.069 28.738 0.104 0.000 0.947 163 Q HN 0.691 nan 8.270 nan 0.000 0.462 164 E N -1.375 118.862 120.200 0.063 0.000 2.392 164 E HA 0.174 4.524 4.350 0.000 0.000 0.269 164 E C -0.154 176.475 176.600 0.048 0.000 0.924 164 E CA -0.110 56.318 56.400 0.047 0.000 0.784 164 E CB 1.866 31.586 29.700 0.034 0.000 1.292 164 E HN -0.015 nan 8.360 nan 0.000 0.447 165 S N -0.209 115.512 115.700 0.036 0.000 2.524 165 S HA 0.081 4.551 4.470 0.000 0.000 0.215 165 S C 0.604 175.218 174.600 0.022 0.000 0.986 165 S CA -0.207 58.012 58.200 0.031 0.000 0.911 165 S CB -0.147 63.064 63.200 0.017 0.000 0.805 165 S HN 0.542 nan 8.310 nan 0.000 0.501 166 N N 0.000 118.711 118.700 0.019 0.000 1.763 166 N HA 0.000 4.740 4.740 0.000 0.000 0.220 166 N CA 0.000 53.058 53.050 0.013 0.000 0.885 166 N CB 0.000 38.492 38.487 0.009 0.000 1.341 166 N HN 0.000 nan 8.380 nan 0.000 0.667