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 3c8g_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXATLTEDDV LEQLDAQDNL FSFXXTAHSI LLQGIRQFLP SLFVDNDEEI DATA SEQUENCE VEYAVXPLLA QSGPLDDIDV ALRLIYALGX XDXWLYADIT HFSQYWHYLN DATA SEQUENCE EQDETPGFAD DITWDFISNV NSITRNATLY DALXAXXFAX XXVWSEARFS DATA SEQUENCE GXVKTALTLA VTTTLKELT 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.568 177.584 -0.027 0.000 1.274 0 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 0 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 T N 0.366 114.902 114.554 -0.030 0.000 2.909 3 T HA 0.633 4.983 4.350 0.001 0.000 0.299 3 T C -1.548 173.132 174.700 -0.033 0.000 1.073 3 T CA -0.432 61.651 62.100 -0.028 0.000 0.999 3 T CB 1.621 70.476 68.868 -0.021 0.000 1.098 3 T HN 0.469 nan 8.240 nan 0.000 0.477 4 L N 3.107 124.310 121.223 -0.033 0.000 2.257 4 L HA 0.507 4.848 4.340 0.001 0.000 0.290 4 L C 0.709 177.559 176.870 -0.032 0.000 1.044 4 L CA -0.000 54.815 54.840 -0.041 0.000 0.810 4 L CB 0.680 42.709 42.059 -0.050 0.000 1.193 4 L HN 0.853 nan 8.230 nan 0.000 0.425 5 T N 0.897 115.431 114.554 -0.033 0.000 2.912 5 T HA 0.246 4.596 4.350 0.001 0.000 0.280 5 T C 1.064 175.747 174.700 -0.029 0.000 0.989 5 T CA -0.570 61.515 62.100 -0.026 0.000 0.995 5 T CB 1.582 70.436 68.868 -0.022 0.000 1.077 5 T HN 0.527 nan 8.240 nan 0.000 0.531 6 E N 0.717 120.903 120.200 -0.022 0.000 2.106 6 E HA -0.151 4.200 4.350 0.001 0.000 0.192 6 E C 1.755 178.342 176.600 -0.023 0.000 0.984 6 E CA 1.329 57.716 56.400 -0.022 0.000 0.806 6 E CB 0.063 29.755 29.700 -0.013 0.000 0.750 6 E HN 0.733 nan 8.360 nan 0.000 0.458 7 D N -0.227 120.162 120.400 -0.019 0.000 2.271 7 D HA -0.127 4.514 4.640 0.001 0.000 0.206 7 D C 0.937 177.224 176.300 -0.022 0.000 0.967 7 D CA 1.045 55.035 54.000 -0.017 0.000 0.867 7 D CB -0.380 40.413 40.800 -0.012 0.000 0.960 7 D HN 0.312 nan 8.370 nan 0.000 0.509 8 D N 0.531 120.915 120.400 -0.027 0.000 2.347 8 D HA -0.059 4.582 4.640 0.001 0.000 0.213 8 D C 1.928 178.200 176.300 -0.047 0.000 0.985 8 D CA -0.011 53.969 54.000 -0.033 0.000 0.879 8 D CB -0.079 40.701 40.800 -0.032 0.000 0.919 8 D HN 0.130 nan 8.370 nan 0.000 0.526 9 V N 0.240 120.123 119.914 -0.052 0.000 2.591 9 V HA -0.082 4.038 4.120 0.001 0.000 0.249 9 V C 2.069 178.125 176.094 -0.064 0.000 1.053 9 V CA 0.820 63.075 62.300 -0.074 0.000 1.068 9 V CB -0.198 31.578 31.823 -0.078 0.000 0.689 9 V HN 0.196 nan 8.190 nan 0.000 0.462 10 L N 0.017 121.218 121.223 -0.037 0.000 2.240 10 L HA -0.042 4.298 4.340 0.001 0.000 0.211 10 L C 2.297 179.161 176.870 -0.010 0.000 1.106 10 L CA 1.844 56.674 54.840 -0.015 0.000 0.793 10 L CB -0.443 41.611 42.059 -0.007 0.000 0.927 10 L HN 0.451 nan 8.230 nan 0.000 0.446 11 E N -1.248 118.940 120.200 -0.020 0.000 2.033 11 E HA -0.216 4.134 4.350 0.001 0.000 0.189 11 E C 2.019 178.607 176.600 -0.021 0.000 0.979 11 E CA 0.802 57.193 56.400 -0.015 0.000 0.802 11 E CB -0.112 29.577 29.700 -0.019 0.000 0.763 11 E HN 0.542 nan 8.360 nan 0.000 0.449 12 Q N 0.189 119.962 119.800 -0.045 0.000 2.112 12 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 12 Q C 2.392 178.346 176.000 -0.077 0.000 0.987 12 Q CA 1.704 57.466 55.803 -0.068 0.000 0.858 12 Q CB -0.065 28.611 28.738 -0.102 0.000 0.905 12 Q HN 0.390 nan 8.270 nan 0.000 0.420 13 L N -0.316 120.857 121.223 -0.083 0.000 2.240 13 L HA -0.118 4.222 4.340 0.001 0.000 0.211 13 L C 1.899 178.838 176.870 0.115 0.000 1.106 13 L CA 0.772 55.561 54.840 -0.085 0.000 0.793 13 L CB -0.131 41.851 42.059 -0.129 0.000 0.927 13 L HN 0.198 nan 8.230 nan 0.000 0.446 14 D N 0.213 120.660 120.400 0.078 0.000 2.149 14 D HA -0.131 4.509 4.640 0.001 0.000 0.201 14 D C 2.236 178.584 176.300 0.080 0.000 0.972 14 D CA 1.045 55.096 54.000 0.085 0.000 0.835 14 D CB 0.199 41.023 40.800 0.041 0.000 0.966 14 D HN 0.197 nan 8.370 nan 0.000 0.476 15 A N -0.080 122.772 122.820 0.053 0.000 2.032 15 A HA -0.156 4.164 4.320 0.001 0.000 0.221 15 A C 0.977 178.614 177.584 0.088 0.000 1.165 15 A CA 0.999 53.066 52.037 0.051 0.000 0.645 15 A CB -0.408 18.604 19.000 0.020 0.000 0.807 15 A HN 0.233 nan 8.150 nan 0.000 0.453 16 Q N 0.787 120.670 119.800 0.137 0.000 2.296 16 Q HA 0.213 4.554 4.340 0.001 0.000 0.263 16 Q C -0.155 176.023 176.000 0.297 0.000 1.026 16 Q CA 0.317 56.245 55.803 0.209 0.000 0.912 16 Q CB 0.927 29.812 28.738 0.246 0.000 1.198 16 Q HN 0.690 nan 8.270 nan 0.000 0.407 17 D N 0.824 121.367 120.400 0.239 0.000 2.369 17 D HA -0.037 4.603 4.640 0.001 0.000 0.211 17 D C -0.361 176.119 176.300 0.300 0.000 1.077 17 D CA -0.113 54.036 54.000 0.248 0.000 0.842 17 D CB 0.188 41.077 40.800 0.148 0.000 0.947 17 D HN 0.476 nan 8.370 nan 0.000 0.509 18 N N -1.197 117.650 118.700 0.246 0.000 2.357 18 N HA 0.178 4.918 4.740 0.001 0.000 0.284 18 N C 0.404 175.753 175.510 -0.270 0.000 1.236 18 N CA -0.980 52.058 53.050 -0.020 0.000 0.774 18 N CB 1.391 39.889 38.487 0.018 0.000 1.534 18 N HN -0.176 nan 8.380 nan 0.000 0.478 19 L N -0.034 120.645 121.223 -0.907 0.000 2.081 19 L HA -0.120 4.221 4.340 0.001 0.000 0.212 19 L C 1.479 178.295 176.870 -0.091 0.000 1.080 19 L CA 1.758 56.156 54.840 -0.737 0.000 0.754 19 L CB -0.348 41.314 42.059 -0.661 0.000 0.893 19 L HN 0.751 nan 8.230 nan 0.000 0.433 20 F N 0.001 119.877 119.950 -0.123 0.000 2.084 20 F HA -0.243 4.284 4.527 0.000 0.000 0.296 20 F C 2.581 178.443 175.800 0.102 0.000 1.111 20 F CA 1.952 59.968 58.000 0.026 0.000 1.224 20 F CB -0.111 38.903 39.000 0.023 0.000 0.991 20 F HN -0.019 nan 8.300 nan 0.000 0.471 21 S N 0.360 116.088 115.700 0.047 0.000 2.368 21 S HA -0.119 4.351 4.470 0.001 0.000 0.224 21 S C 0.828 175.383 174.600 -0.076 0.000 1.029 21 S CA 0.543 58.704 58.200 -0.065 0.000 0.988 21 S CB -0.698 62.555 63.200 0.088 0.000 0.838 21 S HN 0.353 nan 8.310 nan 0.000 0.462 26 A N 1.982 124.519 122.820 -0.472 0.000 1.877 26 A HA -0.176 4.144 4.320 0.001 0.000 0.216 26 A C 1.947 179.355 177.584 -0.293 0.000 1.186 26 A CA 2.318 54.136 52.037 -0.365 0.000 0.620 26 A CB -1.078 17.825 19.000 -0.161 0.000 0.822 26 A HN 0.725 nan 8.150 nan 0.000 0.443 27 H N -0.050 118.760 119.070 -0.434 0.000 2.319 27 H HA -0.132 4.425 4.556 0.001 0.000 0.299 27 H C 2.333 177.459 175.328 -0.337 0.000 1.092 27 H CA 2.088 57.889 56.048 -0.412 0.000 1.302 27 H CB -0.391 28.897 29.762 -0.789 0.000 1.373 27 H HN 0.455 nan 8.280 nan 0.000 0.497 28 S N -0.028 115.397 115.700 -0.460 0.000 2.383 28 S HA -0.122 4.349 4.470 0.001 0.000 0.229 28 S C 2.436 176.848 174.600 -0.313 0.000 1.030 28 S CA 1.390 59.366 58.200 -0.372 0.000 1.002 28 S CB -0.404 62.646 63.200 -0.251 0.000 0.829 28 S HN 0.458 nan 8.310 nan 0.000 0.467 29 I N 0.918 121.310 120.570 -0.297 0.000 2.286 29 I HA -0.125 4.045 4.170 0.001 0.000 0.245 29 I C 2.182 178.153 176.117 -0.242 0.000 1.104 29 I CA 0.924 62.079 61.300 -0.242 0.000 1.397 29 I CB -0.235 37.623 38.000 -0.237 0.000 1.072 29 I HN 0.303 nan 8.210 nan 0.000 0.417 30 L N -0.128 120.923 121.223 -0.287 0.000 2.046 30 L HA -0.240 4.100 4.340 0.001 0.000 0.208 30 L C 2.538 179.262 176.870 -0.243 0.000 1.077 30 L CA 1.171 55.851 54.840 -0.266 0.000 0.747 30 L CB -0.603 41.290 42.059 -0.278 0.000 0.896 30 L HN 0.310 nan 8.230 nan 0.000 0.432 31 L N -0.340 120.688 121.223 -0.326 0.000 1.990 31 L HA -0.294 4.046 4.340 0.001 0.000 0.213 31 L C 2.877 179.649 176.870 -0.163 0.000 1.072 31 L CA 1.619 56.295 54.840 -0.274 0.000 0.755 31 L CB -0.269 41.564 42.059 -0.377 0.000 0.889 31 L HN 0.421 nan 8.230 nan 0.000 0.432 32 Q N -0.514 119.189 119.800 -0.162 0.000 2.167 32 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 32 Q C 2.063 178.017 176.000 -0.075 0.000 0.970 32 Q CA 1.365 57.107 55.803 -0.102 0.000 0.855 32 Q CB -0.720 27.957 28.738 -0.101 0.000 0.911 32 Q HN 0.638 nan 8.270 nan 0.000 0.438 33 G N 1.120 109.859 108.800 -0.101 0.000 2.418 33 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 33 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 33 G C 1.468 176.348 174.900 -0.033 0.000 1.158 33 G CA 0.400 45.456 45.100 -0.074 0.000 0.771 33 G HN 0.241 nan 8.290 nan 0.000 0.545 34 I N 0.616 121.151 120.570 -0.059 0.000 2.286 34 I HA -0.039 4.132 4.170 0.001 0.000 0.245 34 I C 2.829 178.985 176.117 0.065 0.000 1.104 34 I CA 0.898 62.184 61.300 -0.025 0.000 1.397 34 I CB -0.723 37.238 38.000 -0.066 0.000 1.072 34 I HN 0.193 nan 8.210 nan 0.000 0.417 35 R N 0.340 120.858 120.500 0.029 0.000 2.115 35 R HA -0.153 4.187 4.340 0.001 0.000 0.230 35 R C 2.085 178.423 176.300 0.064 0.000 1.111 35 R CA 0.949 57.080 56.100 0.051 0.000 0.976 35 R CB -0.184 30.128 30.300 0.020 0.000 0.870 35 R HN 0.505 nan 8.270 nan 0.000 0.445 36 Q N -0.703 119.129 119.800 0.053 0.000 2.369 36 Q HA -0.105 4.236 4.340 0.001 0.000 0.206 36 Q C 1.396 177.439 176.000 0.072 0.000 0.963 36 Q CA 0.879 56.710 55.803 0.046 0.000 0.894 36 Q CB 0.062 28.816 28.738 0.026 0.000 0.965 36 Q HN 0.292 nan 8.270 nan 0.000 0.475 37 F N -0.049 119.876 119.950 -0.043 0.000 2.416 37 F HA -0.059 4.468 4.527 0.001 0.000 0.296 37 F C 1.396 177.157 175.800 -0.064 0.000 1.099 37 F CA 0.239 58.206 58.000 -0.055 0.000 1.427 37 F CB 0.240 39.200 39.000 -0.068 0.000 1.079 37 F HN -0.012 nan 8.300 nan 0.000 0.536 38 L N 1.560 122.841 121.223 0.097 0.000 2.043 38 L HA -0.130 4.211 4.340 0.001 0.000 0.212 38 L C -0.577 176.225 176.870 -0.112 0.000 1.075 38 L CA 2.075 56.933 54.840 0.031 0.000 0.752 38 L CB -2.394 39.758 42.059 0.154 0.000 0.891 38 L HN 0.044 nan 8.230 nan 0.000 0.432 39 P HA -0.129 nan 4.420 nan 0.000 0.221 39 P C 1.700 178.898 177.300 -0.170 0.000 1.145 39 P CA 1.545 64.655 63.100 0.017 0.000 0.795 39 P CB -0.200 31.503 31.700 0.005 0.000 0.775 40 S N -1.641 113.818 115.700 -0.402 0.000 2.515 40 S HA -0.042 4.429 4.470 0.001 0.000 0.231 40 S C 1.683 175.999 174.600 -0.472 0.000 0.987 40 S CA 0.520 58.444 58.200 -0.460 0.000 0.936 40 S CB -1.148 61.662 63.200 -0.650 0.000 0.766 40 S HN -0.062 nan 8.310 nan 0.000 0.528 41 L N 0.325 121.174 121.223 -0.624 0.000 2.275 41 L HA 0.350 4.690 4.340 0.001 0.000 0.215 41 L C 0.111 176.598 176.870 -0.638 0.000 1.119 41 L CA 0.867 55.273 54.840 -0.724 0.000 0.790 41 L CB -1.222 40.124 42.059 -1.188 0.000 0.919 41 L HN 0.298 nan 8.230 nan 0.000 0.443 42 F N -2.989 116.918 119.950 -0.073 0.000 2.639 42 F HA 0.461 4.989 4.527 0.001 0.000 0.339 42 F C 0.582 176.352 175.800 -0.051 0.000 1.071 42 F CA -1.762 56.209 58.000 -0.048 0.000 0.994 42 F CB 0.316 39.293 39.000 -0.038 0.000 1.341 42 F HN -0.574 nan 8.300 nan 0.000 0.498 43 V N 1.329 121.362 119.914 0.197 0.000 2.928 43 V HA -0.093 4.027 4.120 0.001 0.000 0.307 43 V C 0.204 176.335 176.094 0.060 0.000 1.105 43 V CA 1.082 63.433 62.300 0.086 0.000 1.223 43 V CB 0.585 32.441 31.823 0.055 0.000 0.930 43 V HN 0.834 nan 8.190 nan 0.000 0.499 44 D N 1.440 121.853 120.400 0.021 0.000 2.602 44 D HA 0.025 4.665 4.640 0.001 0.000 0.284 44 D C 1.253 177.547 176.300 -0.010 0.000 1.065 44 D CA 0.607 54.608 54.000 0.002 0.000 0.923 44 D CB 0.171 40.965 40.800 -0.011 0.000 1.373 44 D HN 0.703 nan 8.370 nan 0.000 0.492 45 N N 0.022 118.717 118.700 -0.009 0.000 2.203 45 N HA 0.068 4.808 4.740 0.001 0.000 0.207 45 N C -0.745 174.756 175.510 -0.016 0.000 1.130 45 N CA -0.127 52.915 53.050 -0.014 0.000 0.861 45 N CB 0.527 39.007 38.487 -0.011 0.000 1.005 45 N HN -0.052 nan 8.380 nan 0.000 0.507 46 D N 0.204 120.594 120.400 -0.017 0.000 2.492 46 D HA 0.190 4.831 4.640 0.001 0.000 0.248 46 D C -0.133 176.143 176.300 -0.039 0.000 1.101 46 D CA -0.357 53.630 54.000 -0.021 0.000 0.840 46 D CB 1.831 42.625 40.800 -0.010 0.000 1.209 46 D HN 0.070 nan 8.370 nan 0.000 0.524 47 E N 2.117 122.287 120.200 -0.050 0.000 2.481 47 E HA -0.058 4.293 4.350 0.001 0.000 0.195 47 E C 0.842 177.359 176.600 -0.137 0.000 1.047 47 E CA 0.223 56.569 56.400 -0.090 0.000 0.867 47 E CB 0.540 30.188 29.700 -0.086 0.000 0.858 47 E HN 0.557 nan 8.360 nan 0.000 0.513 48 E N 0.434 120.589 120.200 -0.076 0.000 2.028 48 E HA -0.113 4.237 4.350 0.001 0.000 0.190 48 E C 1.879 178.439 176.600 -0.067 0.000 0.984 48 E CA 0.813 57.186 56.400 -0.046 0.000 0.800 48 E CB 0.130 29.860 29.700 0.050 0.000 0.758 48 E HN 0.208 nan 8.360 nan 0.000 0.448 49 I N 0.204 120.749 120.570 -0.043 0.000 2.163 49 I HA -0.273 3.897 4.170 0.001 0.000 0.243 49 I C 2.230 178.293 176.117 -0.091 0.000 1.085 49 I CA 0.758 62.032 61.300 -0.044 0.000 1.347 49 I CB -0.318 37.666 38.000 -0.026 0.000 1.044 49 I HN 0.073 nan 8.210 nan 0.000 0.408 50 V N 0.586 120.435 119.914 -0.108 0.000 2.261 50 V HA -0.273 3.847 4.120 0.001 0.000 0.246 50 V C 2.504 178.493 176.094 -0.174 0.000 1.047 50 V CA 2.080 64.309 62.300 -0.119 0.000 1.015 50 V CB -0.565 31.200 31.823 -0.097 0.000 0.642 50 V HN 0.356 nan 8.190 nan 0.000 0.446 51 E N -0.976 119.043 120.200 -0.301 0.000 2.112 51 E HA -0.092 4.258 4.350 0.001 0.000 0.190 51 E C 1.848 178.194 176.600 -0.424 0.000 0.979 51 E CA 1.386 57.507 56.400 -0.465 0.000 0.814 51 E CB -0.143 29.093 29.700 -0.772 0.000 0.762 51 E HN 0.798 nan 8.360 nan 0.000 0.460 52 Y N -2.123 118.151 120.300 -0.044 0.000 2.462 52 Y HA 0.398 4.948 4.550 0.001 0.000 0.253 52 Y C 1.717 177.578 175.900 -0.066 0.000 1.095 52 Y CA 0.063 58.135 58.100 -0.047 0.000 1.283 52 Y CB 0.583 39.021 38.460 -0.036 0.000 1.138 52 Y HN 0.101 nan 8.280 nan 0.000 0.522 53 A N -0.290 122.535 122.820 0.009 0.000 1.983 53 A HA 0.215 4.536 4.320 0.001 0.000 0.207 53 A C 0.979 178.460 177.584 -0.170 0.000 1.412 53 A CA 0.114 52.106 52.037 -0.074 0.000 0.750 53 A CB -0.770 18.171 19.000 -0.099 0.000 1.047 53 A HN -0.034 nan 8.150 nan 0.000 0.504 57 L N 0.007 121.190 121.223 -0.067 0.000 2.201 57 L HA 0.127 4.467 4.340 0.001 0.000 0.212 57 L C 1.464 178.329 176.870 -0.007 0.000 1.105 57 L CA 1.688 56.485 54.840 -0.072 0.000 0.775 57 L CB -0.462 41.468 42.059 -0.214 0.000 0.913 57 L HN 0.111 nan 8.230 nan 0.000 0.440 58 L N -1.472 119.750 121.223 -0.002 0.000 2.808 58 L HA 0.348 4.688 4.340 0.001 0.000 0.246 58 L C 0.931 177.817 176.870 0.027 0.000 1.153 58 L CA -0.397 54.467 54.840 0.039 0.000 0.956 58 L CB -0.242 41.852 42.059 0.058 0.000 1.270 58 L HN 0.046 nan 8.230 nan 0.000 0.528 59 A N 0.990 123.820 122.820 0.015 0.000 2.429 59 A HA 0.199 4.519 4.320 0.001 0.000 0.242 59 A C 0.444 178.040 177.584 0.021 0.000 1.088 59 A CA -0.130 51.916 52.037 0.015 0.000 0.784 59 A CB 0.168 19.175 19.000 0.012 0.000 1.038 59 A HN 0.471 nan 8.150 nan 0.000 0.501 60 Q N 0.232 120.043 119.800 0.018 0.000 2.327 60 Q HA 0.443 4.783 4.340 0.001 0.000 0.254 60 Q C 0.052 176.067 176.000 0.025 0.000 0.952 60 Q CA 0.237 56.053 55.803 0.021 0.000 0.884 60 Q CB 0.584 29.332 28.738 0.016 0.000 1.224 60 Q HN 0.958 nan 8.270 nan 0.000 0.422 61 S N 0.332 116.050 115.700 0.031 0.000 3.127 61 S HA -0.197 4.273 4.470 0.001 0.000 0.281 61 S C 0.561 175.182 174.600 0.035 0.000 1.293 61 S CA 0.734 58.955 58.200 0.035 0.000 1.156 61 S CB -2.028 61.190 63.200 0.031 0.000 1.389 61 S HN 1.076 nan 8.310 nan 0.000 0.672 62 G N 1.840 110.660 108.800 0.033 0.000 2.588 62 G HA2 0.485 4.445 3.960 0.001 0.000 0.278 62 G HA3 0.485 4.445 3.960 0.001 0.000 0.278 62 G C -0.868 174.057 174.900 0.042 0.000 1.307 62 G CA -0.528 44.591 45.100 0.032 0.000 1.016 62 G HN 0.268 nan 8.290 nan 0.000 0.503 63 P HA 0.006 nan 4.420 nan 0.000 0.234 63 P C 1.038 178.379 177.300 0.068 0.000 1.167 63 P CA 0.816 63.946 63.100 0.051 0.000 0.763 63 P CB 0.204 31.930 31.700 0.043 0.000 0.835 64 L N -0.857 120.409 121.223 0.073 0.000 2.808 64 L HA 0.243 4.583 4.340 0.001 0.000 0.246 64 L C 1.083 178.001 176.870 0.081 0.000 1.153 64 L CA 0.017 54.913 54.840 0.092 0.000 0.956 64 L CB -0.085 42.048 42.059 0.124 0.000 1.270 64 L HN -0.212 nan 8.230 nan 0.000 0.528 65 D N 1.486 121.927 120.400 0.068 0.000 2.870 65 D HA 0.017 4.657 4.640 0.001 0.000 0.241 65 D C -0.487 175.857 176.300 0.073 0.000 1.234 65 D CA 0.335 54.371 54.000 0.060 0.000 0.844 65 D CB 0.072 40.903 40.800 0.051 0.000 1.051 65 D HN 0.133 nan 8.370 nan 0.000 0.469 66 D N 0.472 120.922 120.400 0.084 0.000 2.936 66 D HA 0.030 4.670 4.640 0.001 0.000 0.238 66 D C 1.114 177.480 176.300 0.109 0.000 1.248 66 D CA -0.592 53.475 54.000 0.112 0.000 0.903 66 D CB 1.413 42.286 40.800 0.122 0.000 1.544 66 D HN 0.063 nan 8.370 nan 0.000 0.543 67 I N 3.059 123.701 120.570 0.119 0.000 2.335 67 I HA -0.253 3.917 4.170 0.001 0.000 0.251 67 I C 1.028 177.210 176.117 0.108 0.000 1.129 67 I CA 1.519 62.869 61.300 0.083 0.000 1.402 67 I CB 0.378 38.420 38.000 0.070 0.000 1.069 67 I HN 0.341 nan 8.210 nan 0.000 0.424 68 D N -0.216 120.276 120.400 0.154 0.000 2.162 68 D HA -0.121 4.519 4.640 0.001 0.000 0.205 68 D C 2.252 178.634 176.300 0.136 0.000 0.964 68 D CA 1.637 55.725 54.000 0.148 0.000 0.847 68 D CB -0.524 40.380 40.800 0.174 0.000 0.988 68 D HN 0.414 nan 8.370 nan 0.000 0.480 69 V N 0.595 120.584 119.914 0.125 0.000 2.407 69 V HA -0.123 3.997 4.120 0.001 0.000 0.248 69 V C 2.173 178.339 176.094 0.120 0.000 1.055 69 V CA 2.092 64.462 62.300 0.117 0.000 1.049 69 V CB -0.725 31.159 31.823 0.101 0.000 0.662 69 V HN 0.105 nan 8.190 nan 0.000 0.455 70 A N 0.127 123.014 122.820 0.110 0.000 1.898 70 A HA -0.005 4.315 4.320 0.001 0.000 0.216 70 A C 2.265 179.912 177.584 0.104 0.000 1.181 70 A CA 1.971 54.072 52.037 0.106 0.000 0.620 70 A CB -0.651 18.402 19.000 0.088 0.000 0.819 70 A HN 0.597 nan 8.150 nan 0.000 0.442 71 L N -0.891 120.394 121.223 0.103 0.000 1.994 71 L HA -0.207 4.133 4.340 0.001 0.000 0.208 71 L C 2.917 179.929 176.870 0.236 0.000 1.071 71 L CA 1.487 56.405 54.840 0.130 0.000 0.745 71 L CB -0.390 41.731 42.059 0.104 0.000 0.892 71 L HN 0.374 nan 8.230 nan 0.000 0.431 72 R N -0.506 120.148 120.500 0.257 0.000 2.103 72 R HA -0.221 4.120 4.340 0.001 0.000 0.242 72 R C 2.217 178.607 176.300 0.150 0.000 1.142 72 R CA 1.333 57.576 56.100 0.238 0.000 0.960 72 R CB -0.513 29.905 30.300 0.196 0.000 0.858 72 R HN 0.377 nan 8.270 nan 0.000 0.439 73 L N 0.969 122.269 121.223 0.128 0.000 1.994 73 L HA -0.188 4.153 4.340 0.001 0.000 0.208 73 L C 2.262 179.181 176.870 0.082 0.000 1.071 73 L CA 1.754 56.654 54.840 0.099 0.000 0.745 73 L CB -0.346 41.784 42.059 0.118 0.000 0.892 73 L HN 0.230 nan 8.230 nan 0.000 0.431 74 I N -1.384 119.245 120.570 0.099 0.000 2.226 74 I HA -0.367 3.803 4.170 0.001 0.000 0.245 74 I C 2.503 178.680 176.117 0.099 0.000 1.100 74 I CA 1.256 62.609 61.300 0.089 0.000 1.374 74 I CB -0.515 37.507 38.000 0.037 0.000 1.057 74 I HN 0.264 nan 8.210 nan 0.000 0.413 75 Y N 1.720 121.974 120.300 -0.077 0.000 2.145 75 Y HA -0.208 4.342 4.550 0.001 0.000 0.286 75 Y C 2.556 178.367 175.900 -0.149 0.000 1.145 75 Y CA 1.081 59.074 58.100 -0.179 0.000 1.148 75 Y CB -0.666 37.552 38.460 -0.404 0.000 0.981 75 Y HN 0.119 nan 8.280 nan 0.000 0.507 76 A N -0.555 122.214 122.820 -0.085 0.000 2.121 76 A HA -0.077 4.244 4.320 0.001 0.000 0.218 76 A C 2.054 179.577 177.584 -0.101 0.000 1.154 76 A CA 1.321 53.273 52.037 -0.141 0.000 0.679 76 A CB -0.971 17.994 19.000 -0.058 0.000 0.795 76 A HN 0.492 nan 8.150 nan 0.000 0.458 77 L N -1.017 120.174 121.223 -0.053 0.000 2.592 77 L HA 0.285 4.625 4.340 0.001 0.000 0.227 77 L C 1.316 178.157 176.870 -0.050 0.000 1.127 77 L CA 0.249 55.065 54.840 -0.040 0.000 0.884 77 L CB -0.692 41.353 42.059 -0.023 0.000 1.065 77 L HN 0.578 nan 8.230 nan 0.000 0.457 84 L N 1.937 122.601 121.223 -0.932 0.000 2.072 84 L HA 0.022 4.363 4.340 0.001 0.000 0.205 84 L C 2.656 179.241 176.870 -0.474 0.000 1.079 84 L CA 2.657 56.887 54.840 -1.016 0.000 0.752 84 L CB -1.489 39.781 42.059 -1.315 0.000 0.906 84 L HN 0.202 nan 8.230 nan 0.000 0.436 85 Y N 0.151 120.117 120.300 -0.558 0.000 2.181 85 Y HA -0.242 4.309 4.550 0.001 0.000 0.288 85 Y C 2.365 178.023 175.900 -0.402 0.000 1.146 85 Y CA 2.035 59.795 58.100 -0.566 0.000 1.164 85 Y CB -0.437 37.388 38.460 -1.058 0.000 0.982 85 Y HN 0.242 nan 8.280 nan 0.000 0.515 86 A N 0.242 122.887 122.820 -0.291 0.000 1.902 86 A HA -0.206 4.114 4.320 0.001 0.000 0.217 86 A C 1.874 179.209 177.584 -0.414 0.000 1.181 86 A CA 2.045 53.856 52.037 -0.375 0.000 0.623 86 A CB -0.900 18.028 19.000 -0.119 0.000 0.818 86 A HN 0.557 nan 8.150 nan 0.000 0.443 87 D N 0.168 120.495 120.400 -0.122 0.000 2.104 87 D HA -0.138 4.502 4.640 0.001 0.000 0.194 87 D C 1.819 178.180 176.300 0.102 0.000 0.994 87 D CA 1.436 55.478 54.000 0.071 0.000 0.830 87 D CB -0.389 40.519 40.800 0.179 0.000 0.959 87 D HN 0.551 nan 8.370 nan 0.000 0.452 88 I N 0.566 121.080 120.570 -0.093 0.000 2.315 88 I HA -0.207 3.964 4.170 0.001 0.000 0.248 88 I C 2.511 178.627 176.117 -0.002 0.000 1.117 88 I CA 1.432 62.703 61.300 -0.050 0.000 1.404 88 I CB -0.491 37.401 38.000 -0.180 0.000 1.071 88 I HN 0.090 nan 8.210 nan 0.000 0.419 89 T N -1.613 112.791 114.554 -0.249 0.000 2.985 89 T HA -0.136 4.214 4.350 0.001 0.000 0.266 89 T C 1.699 176.425 174.700 0.044 0.000 1.076 89 T CA 1.101 63.089 62.100 -0.187 0.000 1.135 89 T CB -0.554 68.051 68.868 -0.437 0.000 0.890 89 T HN 0.429 nan 8.240 nan 0.000 0.480 90 H N -0.446 118.708 119.070 0.139 0.000 2.319 90 H HA 0.013 4.569 4.556 0.001 0.000 0.299 90 H C 1.913 177.539 175.328 0.498 0.000 1.092 90 H CA 1.858 58.081 56.048 0.291 0.000 1.302 90 H CB -0.383 29.492 29.762 0.189 0.000 1.373 90 H HN 0.324 nan 8.280 nan 0.000 0.497 91 F N 0.438 120.707 119.950 0.531 0.000 2.095 91 F HA -0.287 4.240 4.527 0.000 0.000 0.298 91 F C 2.981 178.988 175.800 0.345 0.000 1.104 91 F CA 1.646 59.930 58.000 0.473 0.000 1.232 91 F CB -0.499 38.698 39.000 0.328 0.000 0.987 91 F HN 0.099 nan 8.300 nan 0.000 0.475 92 S N -0.527 115.456 115.700 0.471 0.000 2.370 92 S HA -0.259 4.212 4.470 0.001 0.000 0.226 92 S C 2.013 176.863 174.600 0.416 0.000 1.033 92 S CA 1.643 60.076 58.200 0.388 0.000 1.011 92 S CB -0.360 63.034 63.200 0.324 0.000 0.852 92 S HN 0.487 nan 8.310 nan 0.000 0.457 93 Q N -1.162 118.891 119.800 0.422 0.000 2.124 93 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 93 Q C 1.863 178.101 176.000 0.396 0.000 0.977 93 Q CA 1.833 57.880 55.803 0.406 0.000 0.850 93 Q CB -0.254 28.679 28.738 0.324 0.000 0.901 93 Q HN 0.823 nan 8.270 nan 0.000 0.429 94 Y N -0.529 119.856 120.300 0.141 0.000 2.243 94 Y HA -0.239 4.311 4.550 0.001 0.000 0.293 94 Y C 2.132 178.091 175.900 0.100 0.000 1.124 94 Y CA 0.321 58.406 58.100 -0.026 0.000 1.159 94 Y CB -0.065 38.048 38.460 -0.578 0.000 1.008 94 Y HN 0.329 nan 8.280 nan 0.000 0.527 95 W N 1.313 122.587 121.300 -0.043 0.000 2.317 95 W HA -0.323 4.338 4.660 0.001 0.000 0.318 95 W C 2.075 178.526 176.519 -0.113 0.000 1.227 95 W CA 2.229 59.475 57.345 -0.164 0.000 1.269 95 W CB -0.680 28.641 29.460 -0.231 0.000 1.155 95 W HN 0.280 nan 8.180 nan 0.000 0.484 96 H N -1.106 117.839 119.070 -0.209 0.000 2.352 96 H HA -0.243 4.313 4.556 0.001 0.000 0.299 96 H C 1.948 177.134 175.328 -0.237 0.000 1.097 96 H CA 2.191 58.054 56.048 -0.308 0.000 1.311 96 H CB -1.235 28.485 29.762 -0.071 0.000 1.377 96 H HN 0.341 nan 8.280 nan 0.000 0.504 97 Y N 1.471 121.777 120.300 0.009 0.000 2.128 97 Y HA -0.208 4.342 4.550 0.001 0.000 0.284 97 Y C 2.549 178.395 175.900 -0.090 0.000 1.154 97 Y CA 1.325 59.434 58.100 0.015 0.000 1.149 97 Y CB -0.527 38.027 38.460 0.157 0.000 0.976 97 Y HN -0.002 nan 8.280 nan 0.000 0.505 98 L N 0.161 121.330 121.223 -0.090 0.000 2.141 98 L HA -0.200 4.141 4.340 0.001 0.000 0.209 98 L C 2.329 179.031 176.870 -0.280 0.000 1.094 98 L CA 1.667 56.420 54.840 -0.145 0.000 0.763 98 L CB -0.525 41.528 42.059 -0.011 0.000 0.908 98 L HN 0.377 nan 8.230 nan 0.000 0.437 99 N N -0.446 117.892 118.700 -0.603 0.000 2.405 99 N HA -0.083 4.657 4.740 0.001 0.000 0.175 99 N C 1.374 176.654 175.510 -0.383 0.000 1.051 99 N CA 0.451 53.135 53.050 -0.611 0.000 0.899 99 N CB 0.496 38.190 38.487 -1.322 0.000 1.000 99 N HN 0.427 nan 8.380 nan 0.000 0.451 100 E N -0.550 119.436 120.200 -0.357 0.000 2.290 100 E HA 0.043 4.394 4.350 0.001 0.000 0.199 100 E C 1.340 177.779 176.600 -0.269 0.000 0.912 100 E CA 0.337 56.588 56.400 -0.249 0.000 0.924 100 E CB 0.343 29.939 29.700 -0.174 0.000 0.901 100 E HN 0.142 nan 8.360 nan 0.000 0.487 101 Q N -0.104 119.452 119.800 -0.407 0.000 2.481 101 Q HA 0.110 4.451 4.340 0.001 0.000 0.219 101 Q C -0.469 175.262 176.000 -0.449 0.000 0.920 101 Q CA 0.607 56.137 55.803 -0.455 0.000 0.915 101 Q CB 1.054 29.406 28.738 -0.643 0.000 1.057 101 Q HN -0.066 nan 8.270 nan 0.000 0.581 102 D N -0.841 119.222 120.400 -0.561 0.000 2.871 102 D HA 0.081 4.722 4.640 0.001 0.000 0.209 102 D C -1.194 174.983 176.300 -0.205 0.000 1.292 102 D CA -0.129 53.679 54.000 -0.319 0.000 0.869 102 D CB 1.204 41.891 40.800 -0.188 0.000 1.663 102 D HN 0.042 nan 8.370 nan 0.000 0.557 103 E N 0.723 120.798 120.200 -0.209 0.000 2.548 103 E HA 0.173 4.524 4.350 0.001 0.000 0.206 103 E C 1.123 177.631 176.600 -0.154 0.000 1.005 103 E CA -0.010 56.252 56.400 -0.230 0.000 0.951 103 E CB 0.299 29.582 29.700 -0.694 0.000 1.035 103 E HN 0.371 nan 8.360 nan 0.000 0.470 104 T N -1.737 112.770 114.554 -0.079 0.000 2.978 104 T HA 0.097 4.447 4.350 0.001 0.000 0.262 104 T C -1.345 173.358 174.700 0.006 0.000 1.063 104 T CA -0.224 61.852 62.100 -0.040 0.000 1.140 104 T CB -1.477 67.379 68.868 -0.020 0.000 0.886 104 T HN 0.075 nan 8.240 nan 0.000 0.470 105 P HA 0.339 nan 4.420 nan 0.000 0.261 105 P C 0.456 177.763 177.300 0.011 0.000 1.183 105 P CA 0.197 63.349 63.100 0.087 0.000 0.761 105 P CB 0.485 32.296 31.700 0.185 0.000 0.785 106 G N 1.111 109.915 108.800 0.007 0.000 2.568 106 G HA2 0.266 4.226 3.960 0.001 0.000 0.293 106 G HA3 0.266 4.226 3.960 0.001 0.000 0.293 106 G C 0.408 175.268 174.900 -0.067 0.000 1.347 106 G CA -0.711 44.323 45.100 -0.110 0.000 1.039 106 G HN 0.357 nan 8.290 nan 0.000 0.523 107 F N 0.230 120.224 119.950 0.073 0.000 2.202 107 F HA -0.048 4.479 4.527 0.001 0.000 0.301 107 F C 2.750 178.621 175.800 0.120 0.000 1.082 107 F CA 1.365 59.387 58.000 0.036 0.000 1.313 107 F CB 0.191 39.146 39.000 -0.075 0.000 1.024 107 F HN 0.352 nan 8.300 nan 0.000 0.495 108 A N -1.384 121.652 122.820 0.360 0.000 2.345 108 A HA 0.104 4.424 4.320 0.001 0.000 0.225 108 A C 0.152 177.987 177.584 0.418 0.000 1.243 108 A CA -0.187 52.150 52.037 0.499 0.000 0.875 108 A CB -0.432 18.853 19.000 0.476 0.000 0.929 108 A HN -0.005 nan 8.150 nan 0.000 0.502 109 D N 0.126 120.717 120.400 0.319 0.000 2.329 109 D HA 0.154 4.794 4.640 0.001 0.000 0.246 109 D C 0.273 176.743 176.300 0.283 0.000 1.111 109 D CA -0.395 53.756 54.000 0.251 0.000 0.941 109 D CB 0.746 41.661 40.800 0.192 0.000 1.169 109 D HN 0.008 nan 8.370 nan 0.000 0.441 110 D N 0.613 121.137 120.400 0.207 0.000 2.126 110 D HA -0.179 4.461 4.640 0.001 0.000 0.190 110 D C 1.845 178.281 176.300 0.227 0.000 1.001 110 D CA 0.817 54.945 54.000 0.212 0.000 0.841 110 D CB -0.105 40.775 40.800 0.133 0.000 0.949 110 D HN 0.415 nan 8.370 nan 0.000 0.446 111 I N 0.184 120.846 120.570 0.154 0.000 2.493 111 I HA -0.240 3.930 4.170 0.001 0.000 0.254 111 I C 2.161 178.306 176.117 0.046 0.000 1.160 111 I CA 1.567 62.902 61.300 0.058 0.000 1.445 111 I CB 0.046 38.060 38.000 0.023 0.000 1.086 111 I HN 0.059 nan 8.210 nan 0.000 0.433 112 T N -1.807 112.868 114.554 0.203 0.000 3.044 112 T HA -0.181 4.169 4.350 0.001 0.000 0.255 112 T C 1.797 176.680 174.700 0.305 0.000 1.073 112 T CA 0.209 62.457 62.100 0.247 0.000 1.125 112 T CB -0.545 68.559 68.868 0.392 0.000 0.908 112 T HN 0.619 nan 8.240 nan 0.000 0.480 113 W N 1.898 123.302 121.300 0.174 0.000 2.374 113 W HA -0.110 4.551 4.660 0.001 0.000 0.288 113 W C 0.878 177.463 176.519 0.110 0.000 1.218 113 W CA 1.520 58.973 57.345 0.180 0.000 1.245 113 W CB -0.134 29.446 29.460 0.201 0.000 1.126 113 W HN 0.326 nan 8.180 nan 0.000 0.545 114 D N -0.230 120.197 120.400 0.045 0.000 2.123 114 D HA -0.160 4.480 4.640 0.001 0.000 0.200 114 D C 1.821 177.988 176.300 -0.222 0.000 0.976 114 D CA 1.481 55.419 54.000 -0.103 0.000 0.831 114 D CB -1.082 39.704 40.800 -0.023 0.000 0.974 114 D HN 0.137 nan 8.370 nan 0.000 0.469 115 F N 1.750 121.482 119.950 -0.363 0.000 2.065 115 F HA -0.228 4.300 4.527 0.000 0.000 0.298 115 F C 2.060 177.646 175.800 -0.356 0.000 1.112 115 F CA 1.577 59.301 58.000 -0.459 0.000 1.212 115 F CB -0.214 38.388 39.000 -0.665 0.000 0.975 115 F HN 0.005 nan 8.300 nan 0.000 0.476 116 I N -2.089 118.229 120.570 -0.420 0.000 2.676 116 I HA -0.106 4.064 4.170 0.001 0.000 0.259 116 I C 1.944 177.717 176.117 -0.573 0.000 1.194 116 I CA 1.344 62.327 61.300 -0.528 0.000 1.473 116 I CB -0.838 37.019 38.000 -0.238 0.000 1.096 116 I HN 0.024 nan 8.210 nan 0.000 0.443 117 S N 1.851 117.190 115.700 -0.601 0.000 2.500 117 S HA -0.040 4.430 4.470 0.001 0.000 0.239 117 S C 1.222 175.558 174.600 -0.441 0.000 0.989 117 S CA 1.103 58.989 58.200 -0.522 0.000 0.951 117 S CB -0.415 62.540 63.200 -0.409 0.000 0.759 117 S HN 0.601 nan 8.310 nan 0.000 0.523 118 N N 0.502 118.916 118.700 -0.477 0.000 2.177 118 N HA 0.165 4.905 4.740 0.001 0.000 0.218 118 N C -0.757 174.555 175.510 -0.330 0.000 1.182 118 N CA 0.077 52.889 53.050 -0.397 0.000 0.882 118 N CB 0.933 39.131 38.487 -0.480 0.000 1.052 118 N HN 0.102 nan 8.380 nan 0.000 0.519 119 V N 1.962 121.630 119.914 -0.410 0.000 2.389 119 V HA 0.121 4.242 4.120 0.001 0.000 0.264 119 V C 1.098 177.109 176.094 -0.138 0.000 1.049 119 V CA -0.316 61.849 62.300 -0.226 0.000 0.932 119 V CB 0.677 32.328 31.823 -0.287 0.000 1.011 119 V HN 0.142 nan 8.190 nan 0.000 0.475 120 N N 2.694 121.389 118.700 -0.008 0.000 2.205 120 N HA -0.179 4.561 4.740 0.001 0.000 0.186 120 N C 1.987 177.419 175.510 -0.129 0.000 1.015 120 N CA 1.379 54.398 53.050 -0.053 0.000 0.862 120 N CB -0.004 38.531 38.487 0.080 0.000 0.986 120 N HN 0.797 nan 8.380 nan 0.000 0.429 121 S N -0.298 115.398 115.700 -0.006 0.000 2.489 121 S HA 0.077 4.548 4.470 0.001 0.000 0.228 121 S C 1.684 176.243 174.600 -0.068 0.000 0.995 121 S CA 0.313 58.485 58.200 -0.047 0.000 0.934 121 S CB -0.179 63.102 63.200 0.135 0.000 0.771 121 S HN 0.238 nan 8.310 nan 0.000 0.522 122 I N 2.298 122.814 120.570 -0.090 0.000 2.364 122 I HA -0.082 4.088 4.170 0.001 0.000 0.241 122 I C 3.020 179.001 176.117 -0.227 0.000 1.082 122 I CA 1.473 62.705 61.300 -0.114 0.000 1.401 122 I CB -0.735 37.194 38.000 -0.119 0.000 1.126 122 I HN 0.467 nan 8.210 nan 0.000 0.429 123 T N -1.198 113.111 114.554 -0.408 0.000 2.962 123 T HA -0.099 4.252 4.350 0.001 0.000 0.270 123 T C 1.900 176.413 174.700 -0.312 0.000 1.088 123 T CA 0.863 62.578 62.100 -0.641 0.000 1.127 123 T CB -0.314 68.091 68.868 -0.772 0.000 0.883 123 T HN 0.208 nan 8.240 nan 0.000 0.493 124 R N 1.274 121.632 120.500 -0.237 0.000 2.240 124 R HA 0.194 4.534 4.340 0.001 0.000 0.203 124 R C 0.799 177.025 176.300 -0.123 0.000 1.011 124 R CA 0.186 56.174 56.100 -0.188 0.000 1.007 124 R CB -0.154 29.988 30.300 -0.264 0.000 0.911 124 R HN 0.302 nan 8.270 nan 0.000 0.468 125 N N 1.017 119.662 118.700 -0.091 0.000 2.402 125 N HA 0.050 4.790 4.740 0.001 0.000 0.259 125 N C 0.423 175.950 175.510 0.029 0.000 1.167 125 N CA 0.016 53.048 53.050 -0.031 0.000 0.949 125 N CB 1.247 39.724 38.487 -0.016 0.000 1.212 125 N HN 0.120 nan 8.380 nan 0.000 0.493 126 A N 3.016 125.855 122.820 0.030 0.000 1.873 126 A HA -0.151 4.170 4.320 0.001 0.000 0.215 126 A C 2.067 179.707 177.584 0.094 0.000 1.186 126 A CA 2.125 54.206 52.037 0.073 0.000 0.616 126 A CB -1.084 17.943 19.000 0.046 0.000 0.823 126 A HN 0.746 nan 8.150 nan 0.000 0.442 127 T N -1.486 113.106 114.554 0.063 0.000 2.746 127 T HA -0.116 4.234 4.350 0.001 0.000 0.267 127 T C 1.891 176.639 174.700 0.080 0.000 1.039 127 T CA 1.298 63.435 62.100 0.061 0.000 1.142 127 T CB -0.556 68.337 68.868 0.041 0.000 0.866 127 T HN 0.258 nan 8.240 nan 0.000 0.444 128 L N -0.670 120.605 121.223 0.087 0.000 1.994 128 L HA -0.068 4.272 4.340 0.001 0.000 0.208 128 L C 2.520 179.492 176.870 0.170 0.000 1.071 128 L CA 2.071 56.973 54.840 0.103 0.000 0.745 128 L CB -0.627 41.483 42.059 0.085 0.000 0.892 128 L HN 0.352 nan 8.230 nan 0.000 0.431 129 Y N 0.840 121.164 120.300 0.040 0.000 2.181 129 Y HA -0.317 4.234 4.550 0.001 0.000 0.288 129 Y C 2.387 178.362 175.900 0.125 0.000 1.146 129 Y CA 1.796 59.935 58.100 0.066 0.000 1.164 129 Y CB 0.053 38.524 38.460 0.018 0.000 0.982 129 Y HN 0.349 nan 8.280 nan 0.000 0.515 130 D N 0.323 120.766 120.400 0.072 0.000 2.092 130 D HA -0.240 4.401 4.640 0.001 0.000 0.193 130 D C 2.267 178.585 176.300 0.031 0.000 0.994 130 D CA 1.535 55.544 54.000 0.016 0.000 0.828 130 D CB -0.782 40.048 40.800 0.050 0.000 0.963 130 D HN 0.478 nan 8.370 nan 0.000 0.450 131 A N 0.410 123.266 122.820 0.060 0.000 1.940 131 A HA -0.123 4.197 4.320 0.001 0.000 0.219 131 A C 1.304 178.947 177.584 0.098 0.000 1.176 131 A CA 0.644 52.723 52.037 0.070 0.000 0.631 131 A CB -0.511 18.529 19.000 0.066 0.000 0.814 131 A HN 0.165 nan 8.150 nan 0.000 0.446 143 W N 0.018 121.296 121.300 -0.037 0.000 3.365 143 W HA 0.901 5.562 4.660 0.001 0.000 0.477 143 W C -0.319 176.188 176.519 -0.020 0.000 1.356 143 W CA -1.456 55.865 57.345 -0.039 0.000 1.038 143 W CB 0.977 30.389 29.460 -0.081 0.000 2.489 143 W HN 0.234 nan 8.180 nan 0.000 0.680 144 S N -0.381 114.949 115.700 -0.618 0.000 2.575 144 S HA 0.182 4.652 4.470 0.001 0.000 0.278 144 S C 0.302 174.117 174.600 -1.309 0.000 1.139 144 S CA -0.380 57.318 58.200 -0.837 0.000 0.954 144 S CB 1.784 64.780 63.200 -0.340 0.000 1.054 144 S HN 0.509 nan 8.310 nan 0.000 0.483 145 E N 3.011 122.569 120.200 -1.069 0.000 2.072 145 E HA -0.053 4.298 4.350 0.001 0.000 0.190 145 E C 1.960 178.359 176.600 -0.334 0.000 0.982 145 E CA 1.166 57.110 56.400 -0.759 0.000 0.803 145 E CB -0.121 29.401 29.700 -0.296 0.000 0.755 145 E HN 0.767 nan 8.360 nan 0.000 0.453 146 A N 1.532 124.207 122.820 -0.243 0.000 1.877 146 A HA -0.212 4.108 4.320 0.001 0.000 0.216 146 A C 2.161 179.662 177.584 -0.138 0.000 1.186 146 A CA 1.600 53.557 52.037 -0.133 0.000 0.620 146 A CB -0.533 18.408 19.000 -0.099 0.000 0.822 146 A HN 0.155 nan 8.150 nan 0.000 0.443 147 R N -1.630 118.769 120.500 -0.168 0.000 2.073 147 R HA -0.157 4.184 4.340 0.001 0.000 0.234 147 R C 2.041 178.292 176.300 -0.082 0.000 1.134 147 R CA 1.908 57.939 56.100 -0.114 0.000 0.952 147 R CB -0.467 29.775 30.300 -0.096 0.000 0.850 147 R HN 0.545 nan 8.270 nan 0.000 0.433 148 F N 0.620 120.424 119.950 -0.243 0.000 2.171 148 F HA -0.172 4.356 4.527 0.000 0.000 0.300 148 F C 2.435 178.185 175.800 -0.083 0.000 1.090 148 F CA 1.662 59.576 58.000 -0.144 0.000 1.293 148 F CB -0.257 38.644 39.000 -0.165 0.000 1.013 148 F HN 0.005 nan 8.300 nan 0.000 0.486 149 S N 0.127 115.727 115.700 -0.167 0.000 2.356 149 S HA 0.010 4.481 4.470 0.001 0.000 0.223 149 S C 1.488 175.875 174.600 -0.356 0.000 1.032 149 S CA 0.732 58.826 58.200 -0.177 0.000 1.005 149 S CB -1.151 62.057 63.200 0.014 0.000 0.867 149 S HN 0.526 nan 8.310 nan 0.000 0.449 153 K N 0.753 120.741 120.400 -0.686 0.000 2.074 153 K HA -0.206 4.114 4.320 0.001 0.000 0.209 153 K C 1.865 178.248 176.600 -0.362 0.000 1.048 153 K CA 2.394 58.178 56.287 -0.839 0.000 0.926 153 K CB -0.226 31.572 32.500 -1.170 0.000 0.713 153 K HN 0.562 nan 8.250 nan 0.000 0.444 154 T N 0.678 115.091 114.554 -0.236 0.000 2.652 154 T HA -0.194 4.157 4.350 0.001 0.000 0.267 154 T C 1.832 176.517 174.700 -0.025 0.000 1.039 154 T CA 1.579 63.624 62.100 -0.092 0.000 1.153 154 T CB -0.421 68.400 68.868 -0.078 0.000 0.863 154 T HN 0.472 nan 8.240 nan 0.000 0.428 155 A N 1.238 124.035 122.820 -0.037 0.000 1.865 155 A HA -0.056 4.264 4.320 0.001 0.000 0.217 155 A C 2.216 179.860 177.584 0.099 0.000 1.191 155 A CA 1.332 53.385 52.037 0.027 0.000 0.623 155 A CB -0.913 18.101 19.000 0.023 0.000 0.826 155 A HN 0.350 nan 8.150 nan 0.000 0.444 156 L N -0.033 121.254 121.223 0.107 0.000 2.079 156 L HA -0.127 4.214 4.340 0.001 0.000 0.210 156 L C 2.667 179.812 176.870 0.458 0.000 1.081 156 L CA 2.423 57.459 54.840 0.326 0.000 0.752 156 L CB -1.372 40.788 42.059 0.169 0.000 0.896 156 L HN 0.420 nan 8.230 nan 0.000 0.433 157 T N -0.501 114.266 114.554 0.355 0.000 2.867 157 T HA -0.121 4.230 4.350 0.001 0.000 0.268 157 T C 1.881 176.682 174.700 0.169 0.000 1.057 157 T CA 0.721 63.021 62.100 0.333 0.000 1.136 157 T CB -0.172 68.845 68.868 0.248 0.000 0.874 157 T HN 0.149 nan 8.240 nan 0.000 0.466 158 L N 1.534 122.836 121.223 0.132 0.000 2.056 158 L HA 0.040 4.380 4.340 0.001 0.000 0.207 158 L C 2.687 179.613 176.870 0.093 0.000 1.078 158 L CA 2.031 56.922 54.840 0.086 0.000 0.749 158 L CB -1.460 40.636 42.059 0.062 0.000 0.901 158 L HN 0.265 nan 8.230 nan 0.000 0.433 159 A N -0.171 122.738 122.820 0.148 0.000 1.940 159 A HA -0.210 4.111 4.320 0.001 0.000 0.219 159 A C 2.359 179.951 177.584 0.014 0.000 1.176 159 A CA 2.478 54.605 52.037 0.150 0.000 0.631 159 A CB -1.036 18.166 19.000 0.337 0.000 0.814 159 A HN 0.496 nan 8.150 nan 0.000 0.446 160 V N -2.912 116.981 119.914 -0.034 0.000 2.407 160 V HA -0.105 4.015 4.120 0.001 0.000 0.245 160 V C 2.111 178.138 176.094 -0.111 0.000 1.041 160 V CA 2.774 64.952 62.300 -0.203 0.000 1.040 160 V CB -1.390 30.262 31.823 -0.284 0.000 0.671 160 V HN 0.403 nan 8.190 nan 0.000 0.455 161 T N 0.954 115.485 114.554 -0.039 0.000 2.635 161 T HA -0.246 4.105 4.350 0.001 0.000 0.267 161 T C 1.982 176.676 174.700 -0.010 0.000 1.040 161 T CA 3.059 65.145 62.100 -0.023 0.000 1.156 161 T CB -0.670 68.201 68.868 0.004 0.000 0.863 161 T HN 0.851 nan 8.240 nan 0.000 0.430 162 T N 0.170 114.736 114.554 0.020 0.000 2.904 162 T HA -0.104 4.247 4.350 0.001 0.000 0.267 162 T C 2.056 176.790 174.700 0.057 0.000 1.059 162 T CA 1.979 64.112 62.100 0.055 0.000 1.137 162 T CB -0.744 68.175 68.868 0.085 0.000 0.879 162 T HN 0.355 nan 8.240 nan 0.000 0.467 163 T N 2.543 117.101 114.554 0.006 0.000 2.684 163 T HA -0.031 4.319 4.350 0.001 0.000 0.267 163 T C 1.761 176.396 174.700 -0.108 0.000 1.036 163 T CA 1.350 63.404 62.100 -0.077 0.000 1.148 163 T CB -0.494 68.272 68.868 -0.171 0.000 0.863 163 T HN 0.185 nan 8.240 nan 0.000 0.436 164 L N 0.941 122.104 121.223 -0.100 0.000 2.127 164 L HA -0.014 4.326 4.340 0.001 0.000 0.211 164 L C 2.312 179.155 176.870 -0.046 0.000 1.089 164 L CA 1.634 56.423 54.840 -0.086 0.000 0.757 164 L CB -0.814 41.197 42.059 -0.081 0.000 0.899 164 L HN 0.140 nan 8.230 nan 0.000 0.434 165 K N -0.485 119.904 120.400 -0.020 0.000 2.155 165 K HA -0.088 4.232 4.320 0.001 0.000 0.203 165 K C 1.874 178.482 176.600 0.013 0.000 1.052 165 K CA 0.809 57.100 56.287 0.007 0.000 0.948 165 K CB 0.075 32.589 32.500 0.024 0.000 0.728 165 K HN 0.152 nan 8.250 nan 0.000 0.448 166 E N 0.265 120.463 120.200 -0.003 0.000 2.268 166 E HA -0.091 4.259 4.350 0.001 0.000 0.195 166 E C 0.822 177.380 176.600 -0.069 0.000 0.995 166 E CA 0.739 57.123 56.400 -0.026 0.000 0.836 166 E CB 0.081 29.734 29.700 -0.079 0.000 0.763 166 E HN 0.365 nan 8.360 nan 0.000 0.491 167 L N 0.998 122.175 121.223 -0.076 0.000 2.783 167 L HA 0.158 4.499 4.340 0.001 0.000 0.236 167 L C 0.310 177.302 176.870 0.204 0.000 1.225 167 L CA -0.114 54.700 54.840 -0.043 0.000 1.026 167 L CB -0.348 41.611 42.059 -0.167 0.000 1.314 167 L HN 0.003 nan 8.230 nan 0.000 0.489 168 T N 0.000 114.636 114.554 0.137 0.000 3.816 168 T HA 0.000 4.350 4.350 0.001 0.000 0.228 168 T CA 0.000 62.167 62.100 0.112 0.000 1.349 168 T CB 0.000 68.907 68.868 0.066 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658