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 2hur_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIERTFSIIK PNAVAKNVIG NIFARFEAAG FKIVGTKMLH LTVEQARGFY DATA SEQUENCE AEHDGKPFFD GLVEFMTSGP IVVSVLEGEN AVQRHRDLLG ATNPANALAG DATA SEQUENCE TLRADYADSL TENGTHGSDS VESAAREIAY FFGEGEVCPR TR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 I N 2.119 122.687 120.570 -0.004 0.000 2.452 3 I HA 0.261 4.431 4.170 0.001 0.000 0.287 3 I C 0.405 176.525 176.117 0.004 0.000 1.079 3 I CA 0.588 61.885 61.300 -0.005 0.000 1.387 3 I CB 0.659 38.652 38.000 -0.012 0.000 1.404 3 I HN 0.706 nan 8.210 nan 0.000 0.522 4 E N 6.549 126.758 120.200 0.014 0.000 2.393 4 E HA 0.661 5.012 4.350 0.001 0.000 0.265 4 E C -0.961 175.651 176.600 0.020 0.000 0.941 4 E CA -1.175 55.239 56.400 0.023 0.000 0.801 4 E CB 1.932 31.656 29.700 0.039 0.000 1.313 4 E HN 0.446 nan 8.360 nan 0.000 0.435 5 R N 0.260 120.769 120.500 0.016 0.000 2.599 5 R HA 0.520 4.860 4.340 0.001 0.000 0.295 5 R C -0.862 175.447 176.300 0.014 0.000 0.963 5 R CA -0.502 55.593 56.100 -0.008 0.000 0.883 5 R CB 2.288 32.573 30.300 -0.024 0.000 1.171 5 R HN 0.410 nan 8.270 nan 0.000 0.450 6 T N 1.550 116.088 114.554 -0.027 0.000 2.916 6 T HA 0.522 4.872 4.350 0.001 0.000 0.292 6 T C -1.508 173.209 174.700 0.029 0.000 1.064 6 T CA -0.571 61.546 62.100 0.029 0.000 1.011 6 T CB 0.984 69.868 68.868 0.025 0.000 1.152 6 T HN 0.368 nan 8.240 nan 0.000 0.510 7 F N 2.206 122.164 119.950 0.012 0.000 2.422 7 F HA 0.693 5.220 4.527 0.001 0.000 0.333 7 F C 0.015 175.873 175.800 0.097 0.000 1.095 7 F CA -0.303 57.739 58.000 0.070 0.000 1.038 7 F CB 1.533 40.678 39.000 0.242 0.000 1.156 7 F HN 0.494 nan 8.300 nan 0.000 0.483 8 S N 6.389 121.629 115.700 -0.767 0.000 2.536 8 S HA 0.752 5.222 4.470 0.001 0.000 0.287 8 S C -1.237 172.978 174.600 -0.642 0.000 1.101 8 S CA -0.640 57.287 58.200 -0.455 0.000 0.950 8 S CB 1.038 64.019 63.200 -0.364 0.000 1.056 8 S HN 0.594 nan 8.310 nan 0.000 0.481 9 I N 4.041 124.506 120.570 -0.175 0.000 2.498 9 I HA 0.458 4.629 4.170 0.001 0.000 0.290 9 I C -0.880 175.254 176.117 0.027 0.000 1.032 9 I CA -0.724 60.502 61.300 -0.123 0.000 1.073 9 I CB 1.996 40.010 38.000 0.022 0.000 1.251 9 I HN 0.577 nan 8.210 nan 0.000 0.426 10 I N 6.314 126.874 120.570 -0.017 0.000 2.328 10 I HA 0.264 4.435 4.170 0.001 0.000 0.287 10 I C 0.224 176.309 176.117 -0.054 0.000 1.012 10 I CA -0.611 60.679 61.300 -0.018 0.000 1.195 10 I CB 0.881 38.832 38.000 -0.082 0.000 1.350 10 I HN 0.498 nan 8.210 nan 0.000 0.464 11 K N 6.948 127.346 120.400 -0.003 0.000 2.230 11 K HA 0.146 4.466 4.320 0.001 0.000 0.253 11 K C -1.568 174.972 176.600 -0.099 0.000 1.008 11 K CA -1.194 55.066 56.287 -0.044 0.000 0.910 11 K CB 0.272 32.840 32.500 0.113 0.000 0.994 11 K HN 0.218 nan 8.250 nan 0.000 0.495 12 P HA -0.266 nan 4.420 nan 0.000 0.217 12 P C 0.685 177.973 177.300 -0.021 0.000 1.151 12 P CA 1.482 64.448 63.100 -0.224 0.000 0.849 12 P CB -0.008 31.428 31.700 -0.439 0.000 0.787 13 N N -0.227 118.577 118.700 0.172 0.000 2.188 13 N HA -0.112 4.629 4.740 0.001 0.000 0.184 13 N C 1.602 177.155 175.510 0.071 0.000 1.018 13 N CA 1.790 54.944 53.050 0.174 0.000 0.858 13 N CB -1.066 37.566 38.487 0.242 0.000 0.989 13 N HN 0.076 nan 8.380 nan 0.000 0.426 14 A N 1.152 123.999 122.820 0.045 0.000 1.897 14 A HA 0.100 4.421 4.320 0.001 0.000 0.215 14 A C 2.562 180.096 177.584 -0.083 0.000 1.181 14 A CA 0.999 53.023 52.037 -0.021 0.000 0.620 14 A CB -0.678 18.290 19.000 -0.053 0.000 0.821 14 A HN 0.137 nan 8.150 nan 0.000 0.443 15 V N 0.036 119.892 119.914 -0.096 0.000 2.343 15 V HA -0.246 3.874 4.120 0.001 0.000 0.247 15 V C 3.027 179.066 176.094 -0.091 0.000 1.051 15 V CA 1.893 64.118 62.300 -0.124 0.000 1.036 15 V CB -1.122 30.618 31.823 -0.139 0.000 0.654 15 V HN 0.591 nan 8.190 nan 0.000 0.451 16 A N -0.569 122.215 122.820 -0.060 0.000 2.019 16 A HA -0.192 4.128 4.320 0.001 0.000 0.219 16 A C 2.156 179.723 177.584 -0.028 0.000 1.164 16 A CA 1.541 53.556 52.037 -0.038 0.000 0.644 16 A CB -0.344 18.648 19.000 -0.013 0.000 0.805 16 A HN 0.557 nan 8.150 nan 0.000 0.449 17 K N -0.240 120.145 120.400 -0.024 0.000 2.444 17 K HA 0.045 4.365 4.320 0.001 0.000 0.193 17 K C -0.414 176.165 176.600 -0.034 0.000 1.024 17 K CA 0.107 56.386 56.287 -0.013 0.000 1.077 17 K CB 0.058 32.568 32.500 0.015 0.000 0.833 17 K HN 0.457 nan 8.250 nan 0.000 0.517 18 N N 0.962 119.622 118.700 -0.066 0.000 2.727 18 N HA -0.120 4.620 4.740 0.001 0.000 0.251 18 N C 0.016 175.460 175.510 -0.110 0.000 1.040 18 N CA 1.045 54.042 53.050 -0.089 0.000 0.712 18 N CB -1.452 36.998 38.487 -0.062 0.000 0.912 18 N HN 0.174 nan 8.380 nan 0.000 0.545 19 V N -3.051 116.767 119.914 -0.159 0.000 3.085 19 V HA 0.284 4.404 4.120 0.001 0.000 0.345 19 V C 1.813 177.686 176.094 -0.369 0.000 1.397 19 V CA -0.318 61.844 62.300 -0.230 0.000 1.165 19 V CB -0.177 31.506 31.823 -0.234 0.000 1.153 19 V HN 0.246 nan 8.190 nan 0.000 0.495 20 I N 2.008 122.367 120.570 -0.351 0.000 2.163 20 I HA -0.096 4.074 4.170 0.001 0.000 0.243 20 I C 2.685 178.466 176.117 -0.560 0.000 1.085 20 I CA 2.189 63.181 61.300 -0.512 0.000 1.347 20 I CB -0.661 37.032 38.000 -0.511 0.000 1.044 20 I HN 0.487 nan 8.210 nan 0.000 0.408 21 G N 0.641 109.227 108.800 -0.357 0.000 2.418 21 G HA2 -0.251 3.710 3.960 0.001 0.000 0.217 21 G HA3 -0.251 3.710 3.960 0.001 0.000 0.217 21 G C 1.370 176.171 174.900 -0.164 0.000 1.158 21 G CA 1.044 46.016 45.100 -0.213 0.000 0.771 21 G HN 0.447 nan 8.290 nan 0.000 0.545 22 N N 0.114 118.690 118.700 -0.207 0.000 2.120 22 N HA -0.055 4.686 4.740 0.001 0.000 0.188 22 N C 2.152 177.496 175.510 -0.276 0.000 1.024 22 N CA 0.904 53.851 53.050 -0.171 0.000 0.852 22 N CB -0.142 38.259 38.487 -0.144 0.000 1.003 22 N HN 0.306 nan 8.380 nan 0.000 0.424 23 I N 0.224 120.490 120.570 -0.507 0.000 2.202 23 I HA -0.244 3.926 4.170 0.001 0.000 0.242 23 I C 1.713 177.454 176.117 -0.626 0.000 1.091 23 I CA 1.142 62.062 61.300 -0.632 0.000 1.368 23 I CB -0.302 37.272 38.000 -0.710 0.000 1.058 23 I HN 0.168 nan 8.210 nan 0.000 0.410 24 F N 0.846 120.451 119.950 -0.574 0.000 2.161 24 F HA -0.277 4.250 4.527 0.000 0.000 0.300 24 F C 2.681 178.382 175.800 -0.165 0.000 1.089 24 F CA 0.600 58.391 58.000 -0.348 0.000 1.282 24 F CB -0.212 38.715 39.000 -0.121 0.000 1.010 24 F HN 0.089 nan 8.300 nan 0.000 0.485 25 A N 0.139 122.990 122.820 0.051 0.000 1.933 25 A HA -0.169 4.152 4.320 0.001 0.000 0.218 25 A C 2.176 179.798 177.584 0.063 0.000 1.175 25 A CA 1.080 53.151 52.037 0.057 0.000 0.628 25 A CB -0.427 18.594 19.000 0.035 0.000 0.814 25 A HN 0.156 nan 8.150 nan 0.000 0.444 26 R N -0.848 119.656 120.500 0.006 0.000 2.075 26 R HA -0.026 4.314 4.340 0.001 0.000 0.232 26 R C 1.928 178.370 176.300 0.236 0.000 1.126 26 R CA 1.258 57.407 56.100 0.082 0.000 0.963 26 R CB -1.062 29.266 30.300 0.046 0.000 0.858 26 R HN 0.724 nan 8.270 nan 0.000 0.435 27 F N 1.313 121.346 119.950 0.138 0.000 2.095 27 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 27 F C 2.392 178.331 175.800 0.231 0.000 1.104 27 F CA 0.947 59.040 58.000 0.155 0.000 1.232 27 F CB -0.126 38.846 39.000 -0.045 0.000 0.987 27 F HN 0.154 nan 8.300 nan 0.000 0.475 28 E N 0.357 120.744 120.200 0.312 0.000 2.106 28 E HA -0.174 4.176 4.350 0.001 0.000 0.192 28 E C 2.270 178.951 176.600 0.134 0.000 0.984 28 E CA 0.859 57.368 56.400 0.180 0.000 0.806 28 E CB -0.241 29.522 29.700 0.106 0.000 0.750 28 E HN 0.369 nan 8.360 nan 0.000 0.458 29 A N 1.229 124.131 122.820 0.136 0.000 2.015 29 A HA -0.006 4.314 4.320 0.001 0.000 0.219 29 A C 2.240 179.877 177.584 0.088 0.000 1.163 29 A CA 1.333 53.426 52.037 0.094 0.000 0.646 29 A CB -0.303 18.751 19.000 0.089 0.000 0.806 29 A HN 0.257 nan 8.150 nan 0.000 0.448 30 A N -1.879 121.034 122.820 0.155 0.000 2.238 30 A HA 0.414 4.734 4.320 0.001 0.000 0.208 30 A C 1.716 179.214 177.584 -0.142 0.000 1.177 30 A CA 1.199 53.294 52.037 0.097 0.000 0.804 30 A CB -0.797 18.398 19.000 0.324 0.000 0.823 30 A HN 1.798 nan 8.150 nan 0.000 0.482 31 G N -2.133 106.608 108.800 -0.100 0.000 2.176 31 G HA2 -0.221 3.739 3.960 0.001 0.000 0.232 31 G HA3 -0.221 3.739 3.960 0.001 0.000 0.232 31 G C -0.022 174.713 174.900 -0.275 0.000 0.986 31 G CA -0.028 44.945 45.100 -0.211 0.000 0.643 31 G HN 0.329 nan 8.290 nan 0.000 0.522 32 F N 0.949 120.883 119.950 -0.027 0.000 2.375 32 F HA 0.627 5.154 4.527 0.000 0.000 0.333 32 F C 0.934 176.676 175.800 -0.096 0.000 1.104 32 F CA -0.262 57.683 58.000 -0.091 0.000 1.149 32 F CB 1.082 39.979 39.000 -0.172 0.000 1.190 32 F HN -0.156 nan 8.300 nan 0.000 0.533 33 K N 3.043 123.485 120.400 0.069 0.000 2.235 33 K HA 0.475 4.796 4.320 0.001 0.000 0.266 33 K C -0.797 175.752 176.600 -0.086 0.000 0.980 33 K CA -0.405 55.873 56.287 -0.016 0.000 0.849 33 K CB 1.419 33.900 32.500 -0.032 0.000 1.098 33 K HN 0.488 nan 8.250 nan 0.000 0.445 34 I N 4.354 124.840 120.570 -0.140 0.000 2.421 34 I HA -0.040 4.131 4.170 0.001 0.000 0.291 34 I C 1.130 177.138 176.117 -0.182 0.000 1.089 34 I CA -0.143 61.011 61.300 -0.243 0.000 1.354 34 I CB 0.592 38.368 38.000 -0.373 0.000 1.413 34 I HN 0.503 nan 8.210 nan 0.000 0.513 35 V N 2.674 122.472 119.914 -0.193 0.000 3.578 35 V HA 0.554 4.674 4.120 0.001 0.000 0.290 35 V C 0.642 176.626 176.094 -0.184 0.000 1.376 35 V CA 0.109 62.316 62.300 -0.156 0.000 1.083 35 V CB 0.046 31.787 31.823 -0.136 0.000 0.911 35 V HN 0.751 nan 8.190 nan 0.000 0.433 36 G N -1.175 107.479 108.800 -0.243 0.000 2.755 36 G HA2 0.564 4.524 3.960 0.001 0.000 0.297 36 G HA3 0.564 4.524 3.960 0.001 0.000 0.297 36 G C -1.224 173.623 174.900 -0.088 0.000 1.441 36 G CA 0.191 45.134 45.100 -0.261 0.000 0.964 36 G HN 0.311 nan 8.290 nan 0.000 0.540 37 T N -0.196 114.498 114.554 0.233 0.000 3.003 37 T HA 0.658 5.008 4.350 0.001 0.000 0.354 37 T C -1.716 173.177 174.700 0.321 0.000 1.651 37 T CA -0.631 61.668 62.100 0.332 0.000 1.103 37 T CB 1.372 70.376 68.868 0.227 0.000 1.450 37 T HN 1.254 nan 8.240 nan 0.000 0.484 38 K N 2.646 123.182 120.400 0.228 0.000 2.598 38 K HA 0.596 4.916 4.320 0.001 0.000 0.271 38 K C -1.300 175.316 176.600 0.025 0.000 0.947 38 K CA -1.076 55.270 56.287 0.098 0.000 0.854 38 K CB 1.895 34.415 32.500 0.033 0.000 1.401 38 K HN 0.617 nan 8.250 nan 0.000 0.415 39 M N 3.802 123.407 119.600 0.009 0.000 2.300 39 M HA 0.528 5.008 4.480 0.001 0.000 0.348 39 M C -1.575 174.713 176.300 -0.021 0.000 1.151 39 M CA -0.663 54.621 55.300 -0.027 0.000 1.046 39 M CB 0.865 33.447 32.600 -0.030 0.000 1.647 39 M HN 0.762 nan 8.290 nan 0.000 0.451 40 L N 1.398 122.604 121.223 -0.028 0.000 2.720 40 L HA 0.604 4.944 4.340 0.001 0.000 0.261 40 L C -1.602 175.301 176.870 0.054 0.000 1.046 40 L CA -0.743 54.109 54.840 0.021 0.000 0.886 40 L CB 1.875 43.952 42.059 0.030 0.000 1.493 40 L HN 0.788 nan 8.230 nan 0.000 0.407 41 H N 0.609 119.668 119.070 -0.018 0.000 2.860 41 H HA 0.644 5.200 4.556 0.001 0.000 0.312 41 H C -1.061 174.269 175.328 0.003 0.000 0.995 41 H CA -0.864 55.171 56.048 -0.021 0.000 1.311 41 H CB 1.130 30.877 29.762 -0.024 0.000 1.478 41 H HN 0.693 nan 8.280 nan 0.000 0.508 42 L N 4.607 125.994 121.223 0.273 0.000 2.490 42 L HA 0.050 4.391 4.340 0.001 0.000 0.274 42 L C 1.046 178.005 176.870 0.148 0.000 1.201 42 L CA 0.158 55.115 54.840 0.196 0.000 0.869 42 L CB 0.606 42.772 42.059 0.178 0.000 1.123 42 L HN 0.701 nan 8.230 nan 0.000 0.484 43 T N -0.768 113.833 114.554 0.078 0.000 2.847 43 T HA 0.246 4.596 4.350 0.001 0.000 0.279 43 T C 1.239 175.975 174.700 0.059 0.000 0.984 43 T CA -0.983 61.133 62.100 0.027 0.000 0.988 43 T CB 1.628 70.501 68.868 0.008 0.000 1.040 43 T HN 0.241 nan 8.240 nan 0.000 0.528 44 V N 0.824 120.761 119.914 0.038 0.000 2.332 44 V HA -0.143 3.977 4.120 0.001 0.000 0.248 44 V C 2.833 178.973 176.094 0.076 0.000 1.055 44 V CA 2.333 64.661 62.300 0.046 0.000 1.038 44 V CB -0.989 30.851 31.823 0.030 0.000 0.651 44 V HN 1.064 nan 8.190 nan 0.000 0.450 45 E N -0.208 120.034 120.200 0.069 0.000 2.051 45 E HA -0.287 4.063 4.350 0.001 0.000 0.192 45 E C 2.284 178.956 176.600 0.119 0.000 0.991 45 E CA 1.660 58.111 56.400 0.084 0.000 0.799 45 E CB -0.072 29.660 29.700 0.053 0.000 0.748 45 E HN 0.706 nan 8.360 nan 0.000 0.449 46 Q N -0.131 119.737 119.800 0.114 0.000 2.119 46 Q HA -0.124 4.217 4.340 0.001 0.000 0.201 46 Q C 2.181 178.315 176.000 0.223 0.000 0.972 46 Q CA 1.272 57.172 55.803 0.163 0.000 0.847 46 Q CB -0.129 28.683 28.738 0.124 0.000 0.903 46 Q HN 0.310 nan 8.270 nan 0.000 0.433 47 A N 1.423 124.364 122.820 0.200 0.000 1.902 47 A HA -0.190 4.131 4.320 0.001 0.000 0.217 47 A C 2.019 179.788 177.584 0.309 0.000 1.181 47 A CA 1.309 53.505 52.037 0.265 0.000 0.623 47 A CB -0.373 18.741 19.000 0.190 0.000 0.818 47 A HN 0.196 nan 8.150 nan 0.000 0.443 48 R N -0.886 119.756 120.500 0.236 0.000 2.120 48 R HA -0.081 4.260 4.340 0.001 0.000 0.234 48 R C 2.315 178.799 176.300 0.307 0.000 1.123 48 R CA 1.019 57.328 56.100 0.347 0.000 0.975 48 R CB -0.515 29.983 30.300 0.330 0.000 0.866 48 R HN 0.536 nan 8.270 nan 0.000 0.446 49 G N 0.213 109.146 108.800 0.223 0.000 2.408 49 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 49 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 49 G C 1.161 176.047 174.900 -0.024 0.000 1.150 49 G CA 0.145 45.352 45.100 0.178 0.000 0.776 49 G HN 0.248 nan 8.290 nan 0.000 0.542 50 F N 0.310 120.031 119.950 -0.382 0.000 2.234 50 F HA 0.179 4.706 4.527 0.000 0.000 0.296 50 F C 1.381 176.865 175.800 -0.527 0.000 1.089 50 F CA 0.337 57.810 58.000 -0.877 0.000 1.343 50 F CB 0.183 38.623 39.000 -0.933 0.000 1.040 50 F HN 0.143 nan 8.300 nan 0.000 0.498 51 Y N 0.032 120.331 120.300 -0.001 0.000 2.583 51 Y HA 0.438 4.988 4.550 0.000 0.000 0.294 51 Y C 1.876 177.951 175.900 0.293 0.000 1.170 51 Y CA -0.114 58.052 58.100 0.109 0.000 1.265 51 Y CB -0.994 37.543 38.460 0.129 0.000 1.119 51 Y HN 0.132 nan 8.280 nan 0.000 0.522 52 A N 0.820 123.753 122.820 0.187 0.000 1.927 52 A HA -0.310 4.011 4.320 0.001 0.000 0.220 52 A C 2.111 179.702 177.584 0.012 0.000 1.185 52 A CA 2.187 54.277 52.037 0.088 0.000 0.639 52 A CB -0.551 18.451 19.000 0.004 0.000 0.820 52 A HN 0.682 nan 8.150 nan 0.000 0.451 53 E N -1.068 119.135 120.200 0.005 0.000 2.455 53 E HA -0.220 4.131 4.350 0.001 0.000 0.202 53 E C 0.831 177.290 176.600 -0.235 0.000 1.045 53 E CA 1.524 57.846 56.400 -0.131 0.000 0.872 53 E CB -0.464 29.119 29.700 -0.196 0.000 0.792 53 E HN 0.843 nan 8.360 nan 0.000 0.542 54 H N -0.059 119.008 119.070 -0.004 0.000 2.755 54 H HA 0.177 4.733 4.556 0.000 0.000 0.273 54 H C -0.483 174.596 175.328 -0.415 0.000 1.055 54 H CA -0.242 55.781 56.048 -0.041 0.000 1.191 54 H CB 0.251 30.100 29.762 0.145 0.000 1.536 54 H HN 0.119 nan 8.280 nan 0.000 0.529 55 D N 0.307 120.352 120.400 -0.592 0.000 2.472 55 D HA 0.210 4.850 4.640 0.001 0.000 0.248 55 D C 1.480 177.394 176.300 -0.643 0.000 1.174 55 D CA 1.790 55.081 54.000 -1.181 0.000 0.883 55 D CB 0.196 40.580 40.800 -0.693 0.000 1.149 55 D HN 0.529 nan 8.370 nan 0.000 0.488 56 G N 3.537 111.969 108.800 -0.613 0.000 2.339 56 G HA2 -0.245 3.716 3.960 0.001 0.000 0.209 56 G HA3 -0.245 3.716 3.960 0.001 0.000 0.209 56 G C 0.264 175.070 174.900 -0.157 0.000 1.015 56 G CA 0.009 44.946 45.100 -0.270 0.000 0.635 56 G HN 0.617 nan 8.290 nan 0.000 0.499 57 K N 1.866 122.160 120.400 -0.177 0.000 2.336 57 K HA 0.291 4.611 4.320 0.001 0.000 0.262 57 K C -0.909 175.663 176.600 -0.046 0.000 0.992 57 K CA -0.702 55.541 56.287 -0.073 0.000 0.927 57 K CB 1.063 33.510 32.500 -0.088 0.000 0.956 57 K HN 0.153 nan 8.250 nan 0.000 0.495 58 P HA -0.191 nan 4.420 nan 0.000 0.215 58 P C 1.094 178.485 177.300 0.151 0.000 1.153 58 P CA 1.676 64.856 63.100 0.134 0.000 0.853 58 P CB -0.074 31.734 31.700 0.180 0.000 0.788 59 F N -2.477 117.534 119.950 0.101 0.000 2.748 59 F HA 0.154 4.682 4.527 0.002 0.000 0.299 59 F C 1.996 177.845 175.800 0.082 0.000 1.154 59 F CA -0.752 57.290 58.000 0.070 0.000 1.446 59 F CB -1.787 37.238 39.000 0.042 0.000 1.112 59 F HN -0.253 nan 8.300 nan 0.000 0.584 60 F N 2.632 122.174 119.950 -0.679 0.000 2.043 60 F HA -0.271 4.256 4.527 0.001 0.000 0.297 60 F C 2.018 177.695 175.800 -0.205 0.000 1.118 60 F CA 2.265 59.964 58.000 -0.502 0.000 1.202 60 F CB -0.781 38.005 39.000 -0.357 0.000 0.965 60 F HN -0.051 nan 8.300 nan 0.000 0.482 61 D N -0.136 120.193 120.400 -0.118 0.000 2.123 61 D HA -0.135 4.505 4.640 0.001 0.000 0.196 61 D C 2.466 178.681 176.300 -0.142 0.000 0.992 61 D CA 1.519 55.428 54.000 -0.152 0.000 0.833 61 D CB -1.135 39.669 40.800 0.006 0.000 0.954 61 D HN 0.475 nan 8.370 nan 0.000 0.455 62 G N 0.604 109.367 108.800 -0.061 0.000 2.408 62 G HA2 -0.191 3.770 3.960 0.001 0.000 0.217 62 G HA3 -0.191 3.770 3.960 0.001 0.000 0.217 62 G C 1.568 176.457 174.900 -0.017 0.000 1.150 62 G CA 0.539 45.634 45.100 -0.009 0.000 0.776 62 G HN 0.257 nan 8.290 nan 0.000 0.542 63 L N 0.976 122.145 121.223 -0.090 0.000 2.056 63 L HA 0.035 4.375 4.340 0.001 0.000 0.207 63 L C 2.802 179.528 176.870 -0.240 0.000 1.078 63 L CA 1.471 56.224 54.840 -0.145 0.000 0.749 63 L CB -0.566 41.320 42.059 -0.288 0.000 0.901 63 L HN 0.066 nan 8.230 nan 0.000 0.433 64 V N -0.081 119.606 119.914 -0.379 0.000 2.427 64 V HA -0.257 3.863 4.120 0.001 0.000 0.248 64 V C 2.592 178.613 176.094 -0.122 0.000 1.051 64 V CA 1.878 63.995 62.300 -0.306 0.000 1.048 64 V CB -0.699 30.840 31.823 -0.473 0.000 0.666 64 V HN 0.612 nan 8.190 nan 0.000 0.456 65 E N -0.085 120.069 120.200 -0.077 0.000 2.047 65 E HA -0.256 4.094 4.350 0.001 0.000 0.191 65 E C 2.139 178.779 176.600 0.066 0.000 0.987 65 E CA 1.623 58.025 56.400 0.004 0.000 0.799 65 E CB -0.223 29.489 29.700 0.020 0.000 0.752 65 E HN 0.615 nan 8.360 nan 0.000 0.449 66 F N 0.569 120.483 119.950 -0.060 0.000 2.102 66 F HA -0.191 4.337 4.527 0.001 0.000 0.298 66 F C 2.061 177.845 175.800 -0.027 0.000 1.105 66 F CA 1.021 58.996 58.000 -0.041 0.000 1.239 66 F CB 0.041 39.012 39.000 -0.049 0.000 0.991 66 F HN 0.053 nan 8.300 nan 0.000 0.474 67 M N 0.710 120.127 119.600 -0.305 0.000 2.700 67 M HA -0.056 4.424 4.480 0.001 0.000 0.249 67 M C 1.564 177.762 176.300 -0.170 0.000 1.082 67 M CA 1.447 56.542 55.300 -0.343 0.000 1.077 67 M CB -1.668 30.898 32.600 -0.056 0.000 1.477 67 M HN 0.376 nan 8.290 nan 0.000 0.529 68 T N -4.486 110.017 114.554 -0.086 0.000 3.040 68 T HA 0.118 4.468 4.350 0.001 0.000 0.266 68 T C 1.476 176.246 174.700 0.117 0.000 1.005 68 T CA 0.456 62.590 62.100 0.058 0.000 0.906 68 T CB -0.224 68.692 68.868 0.079 0.000 1.082 68 T HN 0.326 nan 8.240 nan 0.000 0.531 69 S N 0.580 116.258 115.700 -0.036 0.000 2.481 69 S HA 0.468 4.938 4.470 0.001 0.000 0.231 69 S C 1.122 175.671 174.600 -0.086 0.000 0.996 69 S CA 0.293 58.494 58.200 0.002 0.000 0.942 69 S CB -0.230 62.989 63.200 0.031 0.000 0.768 69 S HN 0.952 nan 8.310 nan 0.000 0.520 70 G N 0.199 108.782 108.800 -0.362 0.000 2.559 70 G HA2 0.548 4.508 3.960 0.001 0.000 0.291 70 G HA3 0.548 4.508 3.960 0.001 0.000 0.291 70 G C -3.621 170.797 174.900 -0.803 0.000 1.424 70 G CA -1.295 43.468 45.100 -0.562 0.000 0.786 70 G HN 0.028 nan 8.290 nan 0.000 0.485 71 P HA 0.448 nan 4.420 nan 0.000 0.270 71 P C -0.149 176.993 177.300 -0.264 0.000 1.223 71 P CA -0.145 62.730 63.100 -0.374 0.000 0.785 71 P CB 0.733 32.317 31.700 -0.193 0.000 0.923 72 I N -2.572 117.879 120.570 -0.197 0.000 3.145 72 I HA 0.700 4.871 4.170 0.001 0.000 0.313 72 I C -1.288 174.740 176.117 -0.147 0.000 1.122 72 I CA -1.434 59.759 61.300 -0.178 0.000 0.987 72 I CB 2.327 40.214 38.000 -0.187 0.000 1.236 72 I HN -0.102 nan 8.210 nan 0.000 0.453 73 V N 3.494 123.325 119.914 -0.139 0.000 2.444 73 V HA 0.479 4.599 4.120 0.001 0.000 0.294 73 V C -0.069 175.960 176.094 -0.108 0.000 1.022 73 V CA -0.628 61.616 62.300 -0.093 0.000 0.850 73 V CB 1.623 33.395 31.823 -0.085 0.000 0.992 73 V HN 0.619 nan 8.190 nan 0.000 0.426 74 V N 2.501 122.335 119.914 -0.132 0.000 2.483 74 V HA 0.953 5.073 4.120 0.001 0.000 0.295 74 V C -0.106 176.022 176.094 0.057 0.000 1.035 74 V CA -0.146 62.009 62.300 -0.241 0.000 0.896 74 V CB 1.576 33.142 31.823 -0.430 0.000 0.986 74 V HN 0.774 nan 8.190 nan 0.000 0.447 75 S N 2.317 117.952 115.700 -0.109 0.000 2.618 75 S HA 0.811 5.282 4.470 0.001 0.000 0.277 75 S C -0.831 173.628 174.600 -0.235 0.000 1.138 75 S CA -0.719 57.463 58.200 -0.030 0.000 0.844 75 S CB 2.071 65.226 63.200 -0.076 0.000 1.127 75 S HN 0.830 nan 8.310 nan 0.000 0.474 76 V N 2.193 121.899 119.914 -0.348 0.000 2.409 76 V HA 0.503 4.624 4.120 0.001 0.000 0.291 76 V C -0.906 174.971 176.094 -0.362 0.000 1.020 76 V CA -0.529 61.564 62.300 -0.346 0.000 0.848 76 V CB 1.069 32.618 31.823 -0.458 0.000 0.990 76 V HN 0.661 nan 8.190 nan 0.000 0.430 77 L N 4.220 125.202 121.223 -0.401 0.000 2.329 77 L HA 0.672 5.013 4.340 0.001 0.000 0.279 77 L C -0.100 176.667 176.870 -0.172 0.000 1.014 77 L CA -0.363 54.233 54.840 -0.406 0.000 0.814 77 L CB 1.976 43.531 42.059 -0.840 0.000 1.257 77 L HN 0.644 nan 8.230 nan 0.000 0.424 78 E N 1.454 121.619 120.200 -0.058 0.000 2.212 78 E HA 0.772 5.122 4.350 0.001 0.000 0.268 78 E C -0.697 175.936 176.600 0.056 0.000 0.902 78 E CA -0.536 55.862 56.400 -0.002 0.000 0.779 78 E CB 2.341 32.016 29.700 -0.041 0.000 1.172 78 E HN 0.763 nan 8.360 nan 0.000 0.409 79 G N 2.349 111.170 108.800 0.034 0.000 2.316 79 G HA2 0.103 4.064 3.960 0.001 0.000 0.296 79 G HA3 0.103 4.064 3.960 0.001 0.000 0.296 79 G C -1.444 173.435 174.900 -0.036 0.000 1.399 79 G CA -0.972 44.106 45.100 -0.037 0.000 0.833 79 G HN 0.505 nan 8.290 nan 0.000 0.565 80 E N 0.528 120.682 120.200 -0.077 0.000 2.417 80 E HA 0.177 4.527 4.350 0.001 0.000 0.261 80 E C 1.065 177.643 176.600 -0.036 0.000 1.000 80 E CA 0.900 57.270 56.400 -0.051 0.000 0.919 80 E CB -0.024 29.638 29.700 -0.064 0.000 0.955 80 E HN 0.683 nan 8.360 nan 0.000 0.455 81 N N 2.690 121.391 118.700 0.002 0.000 2.708 81 N HA -0.357 4.384 4.740 0.001 0.000 0.249 81 N C 0.644 176.200 175.510 0.077 0.000 1.097 81 N CA 0.272 53.339 53.050 0.029 0.000 0.710 81 N CB -0.619 37.877 38.487 0.015 0.000 1.032 81 N HN 0.577 nan 8.380 nan 0.000 0.551 82 A N -0.336 122.547 122.820 0.104 0.000 1.927 82 A HA -0.176 4.144 4.320 0.001 0.000 0.220 82 A C 2.117 179.855 177.584 0.258 0.000 1.185 82 A CA 2.066 54.258 52.037 0.258 0.000 0.639 82 A CB -0.525 18.602 19.000 0.213 0.000 0.820 82 A HN 0.294 nan 8.150 nan 0.000 0.451 83 V N -0.360 119.644 119.914 0.150 0.000 2.255 83 V HA -0.302 3.819 4.120 0.001 0.000 0.247 83 V C 2.769 178.948 176.094 0.142 0.000 1.051 83 V CA 2.491 64.872 62.300 0.136 0.000 1.018 83 V CB -0.772 31.109 31.823 0.096 0.000 0.641 83 V HN 0.721 nan 8.190 nan 0.000 0.445 84 Q N 0.161 120.032 119.800 0.120 0.000 2.079 84 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 84 Q C 2.280 178.366 176.000 0.143 0.000 0.974 84 Q CA 1.639 57.503 55.803 0.102 0.000 0.840 84 Q CB -0.305 28.477 28.738 0.072 0.000 0.898 84 Q HN 0.518 nan 8.270 nan 0.000 0.430 85 R N -1.056 119.564 120.500 0.200 0.000 2.120 85 R HA -0.144 4.197 4.340 0.001 0.000 0.234 85 R C 2.325 178.906 176.300 0.469 0.000 1.123 85 R CA 1.389 57.653 56.100 0.274 0.000 0.975 85 R CB -0.499 29.914 30.300 0.188 0.000 0.866 85 R HN 0.558 nan 8.270 nan 0.000 0.446 86 H N 0.916 120.165 119.070 0.298 0.000 2.357 86 H HA -0.027 4.529 4.556 0.001 0.000 0.301 86 H C 1.961 177.297 175.328 0.014 0.000 1.082 86 H CA 1.168 57.210 56.048 -0.009 0.000 1.342 86 H CB 0.304 29.886 29.762 -0.300 0.000 1.389 86 H HN 0.087 nan 8.280 nan 0.000 0.511 87 R N 0.325 120.817 120.500 -0.014 0.000 2.081 87 R HA -0.118 4.223 4.340 0.001 0.000 0.235 87 R C 1.887 178.184 176.300 -0.005 0.000 1.131 87 R CA 1.498 57.546 56.100 -0.086 0.000 0.960 87 R CB -0.074 30.210 30.300 -0.026 0.000 0.856 87 R HN 0.445 nan 8.270 nan 0.000 0.436 88 D N 0.873 121.315 120.400 0.069 0.000 2.117 88 D HA -0.154 4.486 4.640 0.001 0.000 0.197 88 D C 1.849 178.211 176.300 0.102 0.000 0.987 88 D CA 0.878 54.928 54.000 0.082 0.000 0.829 88 D CB -0.193 40.667 40.800 0.101 0.000 0.961 88 D HN 0.068 nan 8.370 nan 0.000 0.460 89 L N 0.573 121.894 121.223 0.162 0.000 2.056 89 L HA -0.087 4.254 4.340 0.001 0.000 0.207 89 L C 2.112 179.067 176.870 0.142 0.000 1.078 89 L CA 1.331 56.293 54.840 0.202 0.000 0.749 89 L CB -0.422 41.849 42.059 0.353 0.000 0.901 89 L HN -0.002 nan 8.230 nan 0.000 0.433 90 L N -0.484 120.778 121.223 0.065 0.000 2.093 90 L HA 0.144 4.485 4.340 0.001 0.000 0.208 90 L C 1.426 178.319 176.870 0.038 0.000 1.085 90 L CA 0.548 55.408 54.840 0.033 0.000 0.755 90 L CB -1.260 40.743 42.059 -0.093 0.000 0.904 90 L HN 0.554 nan 8.230 nan 0.000 0.435 91 G N -0.642 108.174 108.800 0.026 0.000 2.760 91 G HA2 -0.125 3.835 3.960 0.001 0.000 0.246 91 G HA3 -0.125 3.835 3.960 0.001 0.000 0.246 91 G C -0.083 174.827 174.900 0.015 0.000 1.359 91 G CA -0.619 44.496 45.100 0.025 0.000 0.861 91 G HN 0.532 nan 8.290 nan 0.000 0.541 92 A N -0.524 122.305 122.820 0.014 0.000 2.561 92 A HA 0.499 4.820 4.320 0.001 0.000 0.234 92 A C 1.864 179.457 177.584 0.015 0.000 1.055 92 A CA 1.653 53.697 52.037 0.012 0.000 0.756 92 A CB -0.109 18.895 19.000 0.007 0.000 0.986 92 A HN 1.823 nan 8.150 nan 0.000 0.505 93 T N 1.477 116.041 114.554 0.017 0.000 2.759 93 T HA -0.123 4.227 4.350 0.001 0.000 0.269 93 T C 1.087 175.795 174.700 0.013 0.000 1.042 93 T CA 1.669 63.784 62.100 0.026 0.000 1.140 93 T CB -0.290 68.595 68.868 0.029 0.000 0.864 93 T HN 0.706 nan 8.240 nan 0.000 0.455 94 N N 1.511 120.212 118.700 0.001 0.000 2.414 94 N HA 0.147 4.888 4.740 0.001 0.000 0.256 94 N C -2.243 173.262 175.510 -0.007 0.000 1.029 94 N CA -2.258 50.786 53.050 -0.010 0.000 0.948 94 N CB 1.867 40.343 38.487 -0.018 0.000 1.102 94 N HN -0.084 nan 8.380 nan 0.000 0.496 95 P HA -0.137 nan 4.420 nan 0.000 0.216 95 P C 0.741 178.032 177.300 -0.016 0.000 1.150 95 P CA 1.508 64.602 63.100 -0.011 0.000 0.843 95 P CB 0.211 31.901 31.700 -0.016 0.000 0.787 96 A N -0.720 122.089 122.820 -0.018 0.000 2.070 96 A HA -0.165 4.155 4.320 0.001 0.000 0.220 96 A C 1.842 179.417 177.584 -0.014 0.000 1.159 96 A CA 1.578 53.604 52.037 -0.018 0.000 0.656 96 A CB -0.910 18.078 19.000 -0.020 0.000 0.800 96 A HN 0.191 nan 8.150 nan 0.000 0.453 97 N N -0.418 118.276 118.700 -0.011 0.000 2.220 97 N HA 0.216 4.956 4.740 0.001 0.000 0.195 97 N C 0.431 175.939 175.510 -0.003 0.000 1.123 97 N CA 0.671 53.716 53.050 -0.007 0.000 0.874 97 N CB 0.062 38.545 38.487 -0.006 0.000 0.995 97 N HN 0.386 nan 8.380 nan 0.000 0.498 98 A N 1.503 124.321 122.820 -0.003 0.000 2.440 98 A HA 0.360 4.681 4.320 0.001 0.000 0.251 98 A C 0.538 178.121 177.584 -0.002 0.000 1.089 98 A CA -0.327 51.711 52.037 0.001 0.000 0.779 98 A CB 0.166 19.168 19.000 0.004 0.000 1.022 98 A HN 0.187 nan 8.150 nan 0.000 0.492 99 L N 1.841 123.066 121.223 0.003 0.000 2.461 99 L HA 0.270 4.611 4.340 0.001 0.000 0.272 99 L C 1.247 178.114 176.870 -0.004 0.000 1.197 99 L CA -0.351 54.489 54.840 0.001 0.000 0.836 99 L CB 0.413 42.477 42.059 0.008 0.000 1.105 99 L HN 0.863 nan 8.230 nan 0.000 0.477 100 A N 2.291 125.105 122.820 -0.011 0.000 2.584 100 A HA 0.346 4.666 4.320 0.001 0.000 0.239 100 A C 1.262 178.836 177.584 -0.015 0.000 1.043 100 A CA 0.755 52.780 52.037 -0.021 0.000 0.756 100 A CB -0.295 18.694 19.000 -0.020 0.000 0.963 100 A HN 1.156 nan 8.150 nan 0.000 0.511 101 G N 1.479 110.260 108.800 -0.031 0.000 2.268 101 G HA2 -0.205 3.756 3.960 0.001 0.000 0.240 101 G HA3 -0.205 3.756 3.960 0.001 0.000 0.240 101 G C 0.720 175.626 174.900 0.011 0.000 1.010 101 G CA 0.962 46.052 45.100 -0.017 0.000 0.618 101 G HN 2.131 nan 8.290 nan 0.000 0.516 102 T N -0.183 114.382 114.554 0.018 0.000 2.813 102 T HA 0.604 4.954 4.350 0.001 0.000 0.297 102 T C 1.851 176.588 174.700 0.061 0.000 1.036 102 T CA 0.069 62.201 62.100 0.053 0.000 1.044 102 T CB 1.145 70.040 68.868 0.044 0.000 0.993 102 T HN 0.325 nan 8.240 nan 0.000 0.535 103 L N -0.042 121.257 121.223 0.127 0.000 2.083 103 L HA -0.072 4.268 4.340 0.001 0.000 0.209 103 L C 3.096 180.065 176.870 0.165 0.000 1.083 103 L CA 1.226 56.195 54.840 0.215 0.000 0.752 103 L CB -0.555 41.647 42.059 0.239 0.000 0.899 103 L HN 0.595 nan 8.230 nan 0.000 0.433 104 R N 0.322 120.878 120.500 0.094 0.000 2.075 104 R HA -0.057 4.284 4.340 0.001 0.000 0.232 104 R C 2.445 178.755 176.300 0.018 0.000 1.126 104 R CA 1.478 57.617 56.100 0.066 0.000 0.963 104 R CB -0.860 29.467 30.300 0.045 0.000 0.858 104 R HN 0.328 nan 8.270 nan 0.000 0.435 105 A N 0.763 123.576 122.820 -0.010 0.000 1.902 105 A HA -0.173 4.148 4.320 0.001 0.000 0.217 105 A C 1.392 178.903 177.584 -0.121 0.000 1.181 105 A CA 2.039 54.046 52.037 -0.050 0.000 0.623 105 A CB -0.428 18.546 19.000 -0.044 0.000 0.818 105 A HN 0.205 nan 8.150 nan 0.000 0.443 106 D N -2.246 118.025 120.400 -0.216 0.000 2.213 106 D HA 0.009 4.650 4.640 0.001 0.000 0.205 106 D C 0.772 176.647 176.300 -0.707 0.000 0.961 106 D CA 1.113 54.801 54.000 -0.519 0.000 0.853 106 D CB -0.102 40.221 40.800 -0.794 0.000 0.967 106 D HN 0.615 nan 8.370 nan 0.000 0.496 107 Y N -0.145 120.150 120.300 -0.007 0.000 2.500 107 Y HA 0.506 5.057 4.550 0.002 0.000 0.246 107 Y C 0.580 176.479 175.900 -0.001 0.000 1.146 107 Y CA -0.697 57.397 58.100 -0.010 0.000 1.230 107 Y CB 0.115 38.564 38.460 -0.018 0.000 1.214 107 Y HN -0.190 nan 8.280 nan 0.000 0.526 108 A N 0.391 123.262 122.820 0.085 0.000 2.354 108 A HA 0.287 4.608 4.320 0.001 0.000 0.269 108 A C 0.588 178.184 177.584 0.019 0.000 1.109 108 A CA -0.132 51.939 52.037 0.057 0.000 0.800 108 A CB 0.359 19.379 19.000 0.033 0.000 1.045 108 A HN 0.294 nan 8.150 nan 0.000 0.489 109 D N -0.280 120.123 120.400 0.005 0.000 2.388 109 D HA 0.136 4.777 4.640 0.001 0.000 0.208 109 D C 0.500 176.771 176.300 -0.047 0.000 1.035 109 D CA 1.474 55.462 54.000 -0.019 0.000 0.875 109 D CB 0.421 41.211 40.800 -0.017 0.000 0.984 109 D HN 0.692 nan 8.370 nan 0.000 0.508 110 S N -0.920 114.742 115.700 -0.063 0.000 2.656 110 S HA 0.105 4.575 4.470 0.001 0.000 0.265 110 S C 0.335 174.886 174.600 -0.082 0.000 1.132 110 S CA -0.726 57.427 58.200 -0.079 0.000 0.819 110 S CB 1.046 64.180 63.200 -0.110 0.000 1.119 110 S HN -0.087 nan 8.310 nan 0.000 0.476 111 L N 1.674 122.849 121.223 -0.080 0.000 2.017 111 L HA 0.055 4.395 4.340 0.001 0.000 0.208 111 L C 2.522 179.336 176.870 -0.093 0.000 1.073 111 L CA 3.189 57.986 54.840 -0.071 0.000 0.745 111 L CB -1.563 40.455 42.059 -0.068 0.000 0.894 111 L HN 1.070 nan 8.230 nan 0.000 0.432 112 T N -2.972 111.492 114.554 -0.151 0.000 2.857 112 T HA -0.078 4.272 4.350 0.001 0.000 0.266 112 T C 0.999 175.485 174.700 -0.357 0.000 1.048 112 T CA 0.988 62.961 62.100 -0.212 0.000 1.139 112 T CB -0.475 68.242 68.868 -0.252 0.000 0.874 112 T HN 0.486 nan 8.240 nan 0.000 0.455 113 E N 2.557 122.501 120.200 -0.427 0.000 2.674 113 E HA 0.171 4.521 4.350 0.001 0.000 0.240 113 E C 0.178 176.735 176.600 -0.072 0.000 1.213 113 E CA -0.443 55.687 56.400 -0.451 0.000 1.357 113 E CB 0.073 29.427 29.700 -0.576 0.000 1.467 113 E HN 0.532 nan 8.360 nan 0.000 0.448 114 N N 0.676 119.389 118.700 0.021 0.000 2.449 114 N HA -0.030 4.710 4.740 0.001 0.000 0.191 114 N C 1.270 176.852 175.510 0.121 0.000 1.161 114 N CA 0.720 53.807 53.050 0.062 0.000 0.863 114 N CB 0.320 38.842 38.487 0.058 0.000 0.980 114 N HN 0.423 nan 8.380 nan 0.000 0.458 115 G N -0.531 108.370 108.800 0.169 0.000 2.412 115 G HA2 -0.328 3.633 3.960 0.001 0.000 0.252 115 G HA3 -0.328 3.633 3.960 0.001 0.000 0.252 115 G C 0.204 175.192 174.900 0.146 0.000 1.038 115 G CA 1.148 46.347 45.100 0.166 0.000 0.628 115 G HN 0.956 nan 8.290 nan 0.000 0.531 116 T N -3.045 111.606 114.554 0.160 0.000 2.900 116 T HA 0.622 4.972 4.350 0.001 0.000 0.303 116 T C -1.051 173.769 174.700 0.199 0.000 1.142 116 T CA 0.101 62.300 62.100 0.164 0.000 1.007 116 T CB 2.653 71.613 68.868 0.153 0.000 1.156 116 T HN 1.164 nan 8.240 nan 0.000 0.490 117 H N -0.354 118.785 119.070 0.116 0.000 2.690 117 H HA 0.763 5.320 4.556 0.001 0.000 0.368 117 H C -0.389 174.992 175.328 0.088 0.000 1.150 117 H CA -0.117 56.013 56.048 0.136 0.000 1.174 117 H CB 1.832 31.739 29.762 0.242 0.000 1.684 117 H HN 1.156 nan 8.280 nan 0.000 0.538 118 G N 1.821 110.078 108.800 -0.906 0.000 2.682 118 G HA2 0.412 4.372 3.960 0.001 0.000 0.300 118 G HA3 0.412 4.372 3.960 0.001 0.000 0.300 118 G C -1.114 173.435 174.900 -0.585 0.000 1.391 118 G CA -0.848 43.848 45.100 -0.674 0.000 0.990 118 G HN 0.686 nan 8.290 nan 0.000 0.501 119 S N 0.280 115.927 115.700 -0.088 0.000 2.558 119 S HA 0.115 4.585 4.470 0.001 0.000 0.288 119 S C 0.988 175.626 174.600 0.063 0.000 1.318 119 S CA 0.411 58.688 58.200 0.128 0.000 1.056 119 S CB 1.140 64.480 63.200 0.234 0.000 0.853 119 S HN 0.801 nan 8.310 nan 0.000 0.505 120 D N -0.141 120.322 120.400 0.104 0.000 2.350 120 D HA 0.091 4.732 4.640 0.001 0.000 0.213 120 D C 0.483 176.825 176.300 0.070 0.000 1.031 120 D CA 0.012 54.056 54.000 0.074 0.000 0.861 120 D CB 0.029 40.881 40.800 0.088 0.000 0.926 120 D HN 0.405 nan 8.370 nan 0.000 0.520 121 S N -2.039 113.711 115.700 0.082 0.000 2.587 121 S HA 0.309 4.780 4.470 0.001 0.000 0.269 121 S C 0.498 175.143 174.600 0.075 0.000 1.154 121 S CA -0.552 57.689 58.200 0.069 0.000 0.824 121 S CB 1.285 64.519 63.200 0.056 0.000 1.118 121 S HN -0.191 nan 8.310 nan 0.000 0.462 122 V N 0.994 120.946 119.914 0.062 0.000 2.490 122 V HA -0.086 4.035 4.120 0.001 0.000 0.250 122 V C 2.676 178.805 176.094 0.059 0.000 1.061 122 V CA 2.531 64.867 62.300 0.060 0.000 1.064 122 V CB -1.004 30.847 31.823 0.046 0.000 0.670 122 V HN 0.959 nan 8.190 nan 0.000 0.461 123 E N 0.940 121.171 120.200 0.051 0.000 2.047 123 E HA -0.155 4.196 4.350 0.001 0.000 0.191 123 E C 2.446 179.076 176.600 0.051 0.000 0.987 123 E CA 1.632 58.058 56.400 0.044 0.000 0.799 123 E CB -0.325 29.395 29.700 0.033 0.000 0.752 123 E HN 0.720 nan 8.360 nan 0.000 0.449 124 S N -0.078 115.660 115.700 0.062 0.000 2.406 124 S HA -0.017 4.453 4.470 0.001 0.000 0.228 124 S C 2.217 176.882 174.600 0.108 0.000 1.020 124 S CA 0.870 59.113 58.200 0.071 0.000 0.965 124 S CB -0.341 62.911 63.200 0.087 0.000 0.798 124 S HN 0.309 nan 8.310 nan 0.000 0.488 125 A N 2.361 125.258 122.820 0.128 0.000 1.908 125 A HA 0.221 4.541 4.320 0.001 0.000 0.218 125 A C 2.563 180.226 177.584 0.132 0.000 1.181 125 A CA 1.867 54.005 52.037 0.167 0.000 0.627 125 A CB -1.543 17.545 19.000 0.146 0.000 0.818 125 A HN 0.861 nan 8.150 nan 0.000 0.445 126 A N -0.290 122.586 122.820 0.093 0.000 1.908 126 A HA -0.185 4.135 4.320 0.001 0.000 0.218 126 A C 2.274 179.905 177.584 0.077 0.000 1.181 126 A CA 1.601 53.684 52.037 0.077 0.000 0.627 126 A CB -0.470 18.564 19.000 0.056 0.000 0.818 126 A HN 0.559 nan 8.150 nan 0.000 0.445 127 R N -0.429 120.110 120.500 0.063 0.000 2.075 127 R HA -0.098 4.242 4.340 0.001 0.000 0.232 127 R C 2.117 178.459 176.300 0.071 0.000 1.126 127 R CA 1.490 57.622 56.100 0.054 0.000 0.963 127 R CB -0.317 29.993 30.300 0.017 0.000 0.858 127 R HN 0.694 nan 8.270 nan 0.000 0.435 128 E N 0.608 120.838 120.200 0.049 0.000 2.072 128 E HA -0.150 4.201 4.350 0.001 0.000 0.191 128 E C 2.061 178.578 176.600 -0.137 0.000 0.985 128 E CA 0.983 57.365 56.400 -0.029 0.000 0.801 128 E CB -0.094 29.561 29.700 -0.074 0.000 0.750 128 E HN 0.323 nan 8.360 nan 0.000 0.452 129 I N 1.367 121.962 120.570 0.042 0.000 2.226 129 I HA -0.250 3.921 4.170 0.001 0.000 0.245 129 I C 2.580 178.880 176.117 0.305 0.000 1.100 129 I CA 0.943 62.405 61.300 0.269 0.000 1.374 129 I CB -0.309 37.825 38.000 0.224 0.000 1.057 129 I HN 0.066 nan 8.210 nan 0.000 0.413 130 A N -0.107 122.821 122.820 0.181 0.000 1.972 130 A HA -0.277 4.043 4.320 0.001 0.000 0.219 130 A C 2.260 179.901 177.584 0.095 0.000 1.169 130 A CA 1.401 53.520 52.037 0.136 0.000 0.635 130 A CB -0.955 18.098 19.000 0.088 0.000 0.810 130 A HN 0.523 nan 8.150 nan 0.000 0.446 131 Y N -1.282 118.997 120.300 -0.036 0.000 2.200 131 Y HA -0.150 4.401 4.550 0.001 0.000 0.290 131 Y C 1.688 177.370 175.900 -0.364 0.000 1.137 131 Y CA 2.093 60.070 58.100 -0.204 0.000 1.163 131 Y CB -0.145 38.177 38.460 -0.231 0.000 0.988 131 Y HN 0.305 nan 8.280 nan 0.000 0.518 132 F N -2.498 117.460 119.950 0.014 0.000 2.678 132 F HA 0.205 4.733 4.527 0.001 0.000 0.291 132 F C -0.194 175.369 175.800 -0.394 0.000 1.123 132 F CA -0.163 57.717 58.000 -0.201 0.000 1.395 132 F CB 0.220 39.100 39.000 -0.201 0.000 1.121 132 F HN -0.265 nan 8.300 nan 0.000 0.592 133 F N 0.174 120.241 119.950 0.195 0.000 2.467 133 F HA 0.585 5.113 4.527 0.001 0.000 0.336 133 F C 0.734 176.568 175.800 0.057 0.000 1.123 133 F CA -1.266 56.812 58.000 0.130 0.000 0.964 133 F CB 0.847 39.936 39.000 0.149 0.000 1.136 133 F HN -0.172 nan 8.300 nan 0.000 0.447 134 G N 1.439 110.345 108.800 0.176 0.000 2.557 134 G HA2 0.280 4.240 3.960 0.001 0.000 0.292 134 G HA3 0.280 4.240 3.960 0.001 0.000 0.292 134 G C -0.876 174.093 174.900 0.116 0.000 1.237 134 G CA -0.634 44.525 45.100 0.099 0.000 0.978 134 G HN 0.614 nan 8.290 nan 0.000 0.498 135 E N -0.794 119.448 120.200 0.070 0.000 2.415 135 E HA 0.358 4.708 4.350 0.001 0.000 0.263 135 E C 1.286 177.922 176.600 0.061 0.000 0.995 135 E CA 1.245 57.680 56.400 0.059 0.000 0.915 135 E CB 0.157 29.879 29.700 0.036 0.000 0.951 135 E HN 0.932 nan 8.360 nan 0.000 0.449 136 G N 4.021 112.857 108.800 0.060 0.000 2.234 136 G HA2 -0.308 3.652 3.960 0.001 0.000 0.235 136 G HA3 -0.308 3.652 3.960 0.001 0.000 0.235 136 G C 0.822 175.767 174.900 0.076 0.000 0.997 136 G CA 0.344 45.477 45.100 0.055 0.000 0.623 136 G HN 0.647 nan 8.290 nan 0.000 0.514 137 E N -0.310 119.966 120.200 0.127 0.000 2.285 137 E HA 0.205 4.555 4.350 0.001 0.000 0.194 137 E C 0.630 177.305 176.600 0.124 0.000 0.997 137 E CA 0.610 57.131 56.400 0.202 0.000 0.845 137 E CB 0.344 30.283 29.700 0.398 0.000 0.782 137 E HN 0.367 nan 8.360 nan 0.000 0.491 138 V N 1.568 121.498 119.914 0.027 0.000 2.383 138 V HA 0.085 4.206 4.120 0.001 0.000 0.275 138 V C -0.225 175.842 176.094 -0.046 0.000 1.036 138 V CA -0.562 61.681 62.300 -0.096 0.000 0.889 138 V CB 1.131 32.879 31.823 -0.126 0.000 0.985 138 V HN 0.200 nan 8.190 nan 0.000 0.459 139 C N 8.023 127.289 119.300 -0.056 0.000 2.258 139 C HA 0.435 4.896 4.460 0.001 0.000 0.321 139 C C -1.666 173.300 174.990 -0.040 0.000 1.168 139 C CA -1.432 57.567 59.018 -0.032 0.000 1.531 139 C CB 0.016 27.745 27.740 -0.017 0.000 2.095 139 C HN 0.682 nan 8.230 nan 0.000 0.449 140 P HA 0.128 nan 4.420 nan 0.000 0.269 140 P C -0.414 176.871 177.300 -0.025 0.000 1.215 140 P CA -0.012 63.069 63.100 -0.031 0.000 0.780 140 P CB 0.692 32.379 31.700 -0.022 0.000 0.898 141 R N 1.394 121.878 120.500 -0.026 0.000 2.389 141 R HA 0.191 4.531 4.340 0.001 0.000 0.295 141 R C 1.173 177.464 176.300 -0.015 0.000 1.075 141 R CA 0.229 56.316 56.100 -0.021 0.000 1.005 141 R CB -0.459 29.827 30.300 -0.023 0.000 0.987 141 R HN 0.564 nan 8.270 nan 0.000 0.452 142 T N -0.336 114.211 114.554 -0.011 0.000 3.085 142 T HA 0.241 4.591 4.350 0.001 0.000 0.264 142 T C 0.550 175.246 174.700 -0.007 0.000 1.019 142 T CA -0.457 61.639 62.100 -0.008 0.000 0.910 142 T CB 0.180 69.045 68.868 -0.005 0.000 1.059 142 T HN 0.714 nan 8.240 nan 0.000 0.542 143 R N 0.000 120.495 120.500 -0.008 0.000 2.786 143 R HA 0.000 4.340 4.340 0.001 0.000 0.208 143 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 143 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535