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 2ivb_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.397 124.971 120.570 0.007 0.000 2.752 2 I HA 0.192 4.365 4.170 0.004 0.000 0.287 2 I C -0.628 175.493 176.117 0.006 0.000 1.188 2 I CA 0.570 61.875 61.300 0.008 0.000 1.427 2 I CB 0.322 38.327 38.000 0.008 0.000 1.365 2 I HN 0.606 nan 8.210 nan 0.000 0.585 3 Q N 6.184 125.988 119.800 0.007 0.000 2.365 3 Q HA 0.483 4.826 4.340 0.004 0.000 0.269 3 Q C -0.982 175.020 176.000 0.004 0.000 1.061 3 Q CA -0.702 55.104 55.803 0.005 0.000 0.816 3 Q CB 2.096 30.837 28.738 0.005 0.000 1.325 3 Q HN 0.751 nan 8.270 nan 0.000 0.446 4 S N 1.114 116.815 115.700 0.001 0.000 2.599 4 S HA 0.646 5.118 4.470 0.004 0.000 0.287 4 S C -0.499 174.099 174.600 -0.003 0.000 1.105 4 S CA -0.869 57.331 58.200 -0.001 0.000 0.899 4 S CB 2.353 65.552 63.200 -0.001 0.000 1.100 4 S HN 0.359 nan 8.310 nan 0.000 0.482 5 Q N 0.821 120.618 119.800 -0.006 0.000 2.226 5 Q HA 0.499 4.841 4.340 0.004 0.000 0.256 5 Q C 0.593 176.588 176.000 -0.008 0.000 0.962 5 Q CA -0.543 55.256 55.803 -0.007 0.000 0.887 5 Q CB 1.791 30.523 28.738 -0.009 0.000 1.282 5 Q HN 0.925 nan 8.270 nan 0.000 0.449 6 I N -2.174 118.391 120.570 -0.008 0.000 4.327 6 I HA 0.345 4.518 4.170 0.004 0.000 0.331 6 I C 0.087 176.199 176.117 -0.009 0.000 1.348 6 I CA -0.211 61.084 61.300 -0.008 0.000 1.152 6 I CB 0.657 38.653 38.000 -0.007 0.000 1.151 6 I HN 0.272 nan 8.210 nan 0.000 0.410 7 N N 2.069 120.764 118.700 -0.009 0.000 2.491 7 N HA 0.268 5.011 4.740 0.004 0.000 0.274 7 N C 0.897 176.401 175.510 -0.010 0.000 1.023 7 N CA -0.850 52.195 53.050 -0.009 0.000 0.902 7 N CB 1.460 39.943 38.487 -0.007 0.000 1.267 7 N HN 0.251 nan 8.380 nan 0.000 0.503 8 R N 2.701 123.194 120.500 -0.012 0.000 2.200 8 R HA -0.081 4.262 4.340 0.004 0.000 0.234 8 R C 0.264 176.557 176.300 -0.012 0.000 1.127 8 R CA 1.005 57.097 56.100 -0.015 0.000 0.989 8 R CB -0.355 29.934 30.300 -0.017 0.000 0.869 8 R HN 0.384 nan 8.270 nan 0.000 0.459 9 N N 1.123 119.818 118.700 -0.010 0.000 2.289 9 N HA -0.084 4.658 4.740 0.004 0.000 0.184 9 N C 1.650 177.156 175.510 -0.006 0.000 1.016 9 N CA 1.011 54.056 53.050 -0.008 0.000 0.872 9 N CB -0.077 38.406 38.487 -0.006 0.000 0.973 9 N HN 0.247 nan 8.380 nan 0.000 0.433 10 I N 1.124 121.690 120.570 -0.007 0.000 2.142 10 I HA -0.174 3.999 4.170 0.004 0.000 0.240 10 I C 2.141 178.254 176.117 -0.006 0.000 1.078 10 I CA 1.108 62.404 61.300 -0.005 0.000 1.343 10 I CB -0.755 37.242 38.000 -0.005 0.000 1.046 10 I HN 0.096 nan 8.210 nan 0.000 0.405 11 R N 0.582 121.076 120.500 -0.009 0.000 2.115 11 R HA -0.013 4.329 4.340 0.004 0.000 0.230 11 R C 2.279 178.572 176.300 -0.011 0.000 1.111 11 R CA 0.805 56.898 56.100 -0.012 0.000 0.976 11 R CB -0.578 29.710 30.300 -0.019 0.000 0.870 11 R HN 0.411 nan 8.270 nan 0.000 0.445 12 L N 0.461 121.677 121.223 -0.011 0.000 2.072 12 L HA -0.137 4.205 4.340 0.004 0.000 0.205 12 L C 1.785 178.654 176.870 -0.002 0.000 1.079 12 L CA 1.046 55.881 54.840 -0.008 0.000 0.752 12 L CB -0.480 41.573 42.059 -0.009 0.000 0.906 12 L HN 0.021 nan 8.230 nan 0.000 0.436 13 D N 0.373 120.772 120.400 -0.002 0.000 2.149 13 D HA -0.207 4.436 4.640 0.004 0.000 0.198 13 D C 2.057 178.359 176.300 0.003 0.000 0.990 13 D CA 1.213 55.214 54.000 0.001 0.000 0.839 13 D CB -0.120 40.680 40.800 -0.000 0.000 0.948 13 D HN 0.155 nan 8.370 nan 0.000 0.460 14 L N 0.557 121.781 121.223 0.002 0.000 2.093 14 L HA 0.017 4.360 4.340 0.004 0.000 0.208 14 L C 2.041 178.917 176.870 0.010 0.000 1.085 14 L CA 1.558 56.401 54.840 0.004 0.000 0.755 14 L CB -0.640 41.420 42.059 0.002 0.000 0.904 14 L HN -0.041 nan 8.230 nan 0.000 0.435 15 A N -0.661 122.165 122.820 0.010 0.000 1.902 15 A HA -0.196 4.127 4.320 0.004 0.000 0.217 15 A C 1.978 179.580 177.584 0.029 0.000 1.181 15 A CA 1.783 53.833 52.037 0.022 0.000 0.623 15 A CB -0.789 18.219 19.000 0.014 0.000 0.818 15 A HN 0.523 nan 8.150 nan 0.000 0.443 16 D N 0.215 120.627 120.400 0.020 0.000 2.117 16 D HA -0.072 4.570 4.640 0.004 0.000 0.197 16 D C 2.224 178.534 176.300 0.016 0.000 0.987 16 D CA 1.517 55.529 54.000 0.020 0.000 0.829 16 D CB -0.442 40.366 40.800 0.013 0.000 0.961 16 D HN 0.432 nan 8.370 nan 0.000 0.460 17 A N 0.863 123.691 122.820 0.012 0.000 1.877 17 A HA -0.131 4.191 4.320 0.004 0.000 0.216 17 A C 2.396 179.984 177.584 0.008 0.000 1.186 17 A CA 0.848 52.890 52.037 0.008 0.000 0.620 17 A CB -0.742 18.261 19.000 0.006 0.000 0.822 17 A HN 0.182 nan 8.150 nan 0.000 0.443 18 I N -0.229 120.350 120.570 0.014 0.000 2.264 18 I HA -0.277 3.896 4.170 0.004 0.000 0.248 18 I C 2.296 178.419 176.117 0.010 0.000 1.111 18 I CA 1.176 62.486 61.300 0.016 0.000 1.382 18 I CB -0.288 37.733 38.000 0.035 0.000 1.060 18 I HN 0.309 nan 8.210 nan 0.000 0.418 19 L N -0.430 120.808 121.223 0.024 0.000 2.109 19 L HA -0.193 4.149 4.340 0.004 0.000 0.207 19 L C 2.507 179.370 176.870 -0.010 0.000 1.086 19 L CA 0.646 55.495 54.840 0.015 0.000 0.760 19 L CB -0.470 41.620 42.059 0.052 0.000 0.910 19 L HN 0.273 nan 8.230 nan 0.000 0.437 20 L N -0.587 120.634 121.223 -0.004 0.000 2.017 20 L HA -0.189 4.153 4.340 0.004 0.000 0.208 20 L C 2.749 179.607 176.870 -0.020 0.000 1.073 20 L CA 1.907 56.741 54.840 -0.009 0.000 0.745 20 L CB -0.625 41.431 42.059 -0.004 0.000 0.894 20 L HN 0.162 nan 8.230 nan 0.000 0.432 21 S N -0.638 115.051 115.700 -0.019 0.000 2.359 21 S HA -0.302 4.170 4.470 0.004 0.000 0.224 21 S C 2.230 176.804 174.600 -0.043 0.000 1.035 21 S CA 1.862 60.048 58.200 -0.025 0.000 1.018 21 S CB -0.410 62.779 63.200 -0.018 0.000 0.876 21 S HN 0.538 nan 8.310 nan 0.000 0.448 22 K N 0.553 120.915 120.400 -0.063 0.000 2.074 22 K HA -0.129 4.194 4.320 0.004 0.000 0.209 22 K C 2.149 178.686 176.600 -0.104 0.000 1.048 22 K CA 1.445 57.665 56.287 -0.111 0.000 0.926 22 K CB -0.591 31.797 32.500 -0.186 0.000 0.713 22 K HN 0.414 nan 8.250 nan 0.000 0.444 23 A N 1.297 124.071 122.820 -0.078 0.000 1.877 23 A HA -0.173 4.149 4.320 0.004 0.000 0.216 23 A C 1.956 179.514 177.584 -0.043 0.000 1.186 23 A CA 1.817 53.819 52.037 -0.058 0.000 0.620 23 A CB -0.424 18.555 19.000 -0.036 0.000 0.822 23 A HN 0.346 nan 8.150 nan 0.000 0.443 24 K N -0.120 120.259 120.400 -0.035 0.000 2.063 24 K HA -0.147 4.176 4.320 0.004 0.000 0.208 24 K C 1.724 178.306 176.600 -0.030 0.000 1.048 24 K CA 1.821 58.092 56.287 -0.027 0.000 0.928 24 K CB -0.150 32.338 32.500 -0.021 0.000 0.713 24 K HN 0.418 nan 8.250 nan 0.000 0.442 25 K N 0.511 120.888 120.400 -0.038 0.000 2.487 25 K HA -0.053 4.269 4.320 0.004 0.000 0.192 25 K C -0.166 176.408 176.600 -0.044 0.000 1.027 25 K CA 0.380 56.644 56.287 -0.038 0.000 1.054 25 K CB 0.177 32.654 32.500 -0.039 0.000 0.824 25 K HN 0.070 nan 8.250 nan 0.000 0.510 26 D N 0.838 121.207 120.400 -0.051 0.000 2.708 26 D HA -0.161 4.481 4.640 0.004 0.000 0.236 26 D C -1.152 175.107 176.300 -0.069 0.000 1.146 26 D CA 0.399 54.366 54.000 -0.055 0.000 0.662 26 D CB -0.652 40.127 40.800 -0.036 0.000 1.059 26 D HN -0.071 nan 8.370 nan 0.000 0.428 27 L N 0.357 121.520 121.223 -0.099 0.000 2.399 27 L HA 0.549 4.892 4.340 0.004 0.000 0.265 27 L C 1.191 177.953 176.870 -0.180 0.000 1.089 27 L CA -0.562 54.207 54.840 -0.117 0.000 0.802 27 L CB 1.309 43.295 42.059 -0.123 0.000 1.180 27 L HN 0.274 nan 8.230 nan 0.000 0.454 28 S N 0.070 115.682 115.700 -0.146 0.000 2.687 28 S HA 0.456 4.928 4.470 0.004 0.000 0.283 28 S C 1.002 175.490 174.600 -0.187 0.000 1.170 28 S CA -0.449 57.657 58.200 -0.157 0.000 1.008 28 S CB 0.538 63.719 63.200 -0.031 0.000 1.026 28 S HN 0.366 nan 8.310 nan 0.000 0.541 29 F N 0.630 120.585 119.950 0.008 0.000 2.206 29 F HA 0.075 4.605 4.527 0.005 0.000 0.298 29 F C 2.835 178.643 175.800 0.013 0.000 1.090 29 F CA 1.060 59.065 58.000 0.009 0.000 1.323 29 F CB -0.682 38.322 39.000 0.007 0.000 1.028 29 F HN 0.774 nan 8.300 nan 0.000 0.492 30 A N 0.270 123.197 122.820 0.178 0.000 1.883 30 A HA -0.250 4.072 4.320 0.004 0.000 0.217 30 A C 2.070 179.694 177.584 0.068 0.000 1.186 30 A CA 2.086 54.185 52.037 0.104 0.000 0.624 30 A CB -0.813 18.232 19.000 0.076 0.000 0.822 30 A HN 0.429 nan 8.150 nan 0.000 0.444 31 E N -0.485 119.739 120.200 0.040 0.000 2.051 31 E HA -0.154 4.198 4.350 0.004 0.000 0.192 31 E C 1.917 178.531 176.600 0.023 0.000 0.991 31 E CA 1.264 57.675 56.400 0.018 0.000 0.799 31 E CB -0.311 29.384 29.700 -0.009 0.000 0.748 31 E HN 0.702 nan 8.360 nan 0.000 0.449 32 I N 1.040 121.625 120.570 0.026 0.000 2.208 32 I HA -0.283 3.890 4.170 0.004 0.000 0.245 32 I C 2.371 178.528 176.117 0.068 0.000 1.097 32 I CA 1.133 62.459 61.300 0.042 0.000 1.363 32 I CB -0.213 37.819 38.000 0.053 0.000 1.051 32 I HN 0.087 nan 8.210 nan 0.000 0.413 33 A N -0.600 122.274 122.820 0.090 0.000 2.167 33 A HA -0.104 4.218 4.320 0.004 0.000 0.214 33 A C 0.858 178.479 177.584 0.062 0.000 1.151 33 A CA 0.259 52.348 52.037 0.087 0.000 0.735 33 A CB -0.524 18.537 19.000 0.102 0.000 0.802 33 A HN 0.366 nan 8.150 nan 0.000 0.467 34 D N -0.884 119.546 120.400 0.049 0.000 2.390 34 D HA 0.394 5.037 4.640 0.004 0.000 0.249 34 D C 1.162 177.480 176.300 0.030 0.000 1.144 34 D CA 1.467 55.488 54.000 0.035 0.000 0.880 34 D CB 0.279 41.096 40.800 0.028 0.000 1.182 34 D HN 0.494 nan 8.370 nan 0.000 0.451 35 G N 2.593 111.408 108.800 0.025 0.000 2.132 35 G HA2 -0.278 3.684 3.960 0.004 0.000 0.234 35 G HA3 -0.278 3.684 3.960 0.004 0.000 0.234 35 G C 1.057 175.971 174.900 0.023 0.000 0.989 35 G CA 0.461 45.573 45.100 0.020 0.000 0.676 35 G HN 0.586 nan 8.290 nan 0.000 0.522 36 T N -0.783 113.789 114.554 0.031 0.000 3.015 36 T HA 0.419 4.771 4.350 0.004 0.000 0.250 36 T C 2.199 176.914 174.700 0.026 0.000 1.057 36 T CA 2.128 64.250 62.100 0.037 0.000 1.066 36 T CB -0.324 68.580 68.868 0.060 0.000 0.959 36 T HN 2.019 nan 8.240 nan 0.000 0.488 37 G N 1.129 109.939 108.800 0.017 0.000 2.179 37 G HA2 -0.207 3.755 3.960 0.004 0.000 0.260 37 G HA3 -0.207 3.755 3.960 0.004 0.000 0.260 37 G C -0.008 174.886 174.900 -0.009 0.000 0.977 37 G CA 0.356 45.457 45.100 0.000 0.000 0.641 37 G HN 0.531 nan 8.290 nan 0.000 0.533 38 L N 0.260 121.491 121.223 0.015 0.000 2.362 38 L HA 0.798 5.140 4.340 0.004 0.000 0.271 38 L C 0.934 177.837 176.870 0.055 0.000 1.002 38 L CA -0.838 54.011 54.840 0.014 0.000 0.818 38 L CB 1.965 44.059 42.059 0.058 0.000 1.298 38 L HN 0.280 nan 8.230 nan 0.000 0.420 39 A N 1.338 124.186 122.820 0.047 0.000 2.565 39 A HA 0.035 4.357 4.320 0.004 0.000 0.237 39 A C 1.284 178.932 177.584 0.106 0.000 1.053 39 A CA 0.211 52.287 52.037 0.065 0.000 0.755 39 A CB 0.028 19.056 19.000 0.047 0.000 0.980 39 A HN 0.985 nan 8.150 nan 0.000 0.506 40 E N 2.752 122.996 120.200 0.073 0.000 2.171 40 E HA -0.203 4.150 4.350 0.004 0.000 0.197 40 E C 1.705 178.330 176.600 0.042 0.000 0.997 40 E CA 1.521 57.964 56.400 0.073 0.000 0.810 40 E CB -0.324 29.416 29.700 0.066 0.000 0.738 40 E HN 0.696 nan 8.360 nan 0.000 0.467 41 A N 0.872 123.714 122.820 0.036 0.000 1.897 41 A HA -0.069 4.254 4.320 0.004 0.000 0.215 41 A C 1.981 179.577 177.584 0.020 0.000 1.181 41 A CA 1.036 53.071 52.037 -0.004 0.000 0.620 41 A CB -0.784 18.217 19.000 0.003 0.000 0.821 41 A HN 0.396 nan 8.150 nan 0.000 0.443 42 F N 0.610 120.544 119.950 -0.027 0.000 2.102 42 F HA -0.151 4.379 4.527 0.005 0.000 0.298 42 F C 2.248 178.041 175.800 -0.012 0.000 1.105 42 F CA 2.030 60.022 58.000 -0.013 0.000 1.239 42 F CB -0.140 38.859 39.000 -0.002 0.000 0.991 42 F HN 0.032 nan 8.300 nan 0.000 0.474 43 V N -0.540 119.449 119.914 0.126 0.000 2.427 43 V HA -0.275 3.848 4.120 0.004 0.000 0.248 43 V C 2.271 178.340 176.094 -0.043 0.000 1.051 43 V CA 2.294 64.632 62.300 0.064 0.000 1.048 43 V CB -0.998 30.906 31.823 0.134 0.000 0.666 43 V HN 0.405 nan 8.190 nan 0.000 0.456 44 T N 0.443 114.955 114.554 -0.071 0.000 2.737 44 T HA -0.131 4.222 4.350 0.004 0.000 0.265 44 T C 2.112 176.679 174.700 -0.221 0.000 1.038 44 T CA 1.596 63.584 62.100 -0.187 0.000 1.144 44 T CB -0.438 68.178 68.868 -0.419 0.000 0.866 44 T HN 0.555 nan 8.240 nan 0.000 0.434 45 A N 1.582 124.259 122.820 -0.239 0.000 1.908 45 A HA 0.035 4.357 4.320 0.004 0.000 0.218 45 A C 2.642 180.076 177.584 -0.250 0.000 1.181 45 A CA 2.048 53.939 52.037 -0.244 0.000 0.627 45 A CB -1.177 17.672 19.000 -0.252 0.000 0.818 45 A HN 0.518 nan 8.150 nan 0.000 0.445 46 A N -0.197 122.425 122.820 -0.329 0.000 1.908 46 A HA -0.083 4.239 4.320 0.004 0.000 0.218 46 A C 2.146 179.660 177.584 -0.116 0.000 1.181 46 A CA 1.574 53.462 52.037 -0.249 0.000 0.627 46 A CB -0.664 18.169 19.000 -0.278 0.000 0.818 46 A HN 0.505 nan 8.150 nan 0.000 0.445 47 L N -0.802 120.383 121.223 -0.064 0.000 2.131 47 L HA -0.123 4.220 4.340 0.004 0.000 0.210 47 L C 1.779 178.645 176.870 -0.006 0.000 1.092 47 L CA 0.814 55.657 54.840 0.005 0.000 0.759 47 L CB -0.451 41.668 42.059 0.100 0.000 0.903 47 L HN 0.345 nan 8.230 nan 0.000 0.435 48 L N -0.373 120.820 121.223 -0.049 0.000 2.629 48 L HA 0.223 4.565 4.340 0.004 0.000 0.230 48 L C 1.280 178.114 176.870 -0.060 0.000 1.151 48 L CA 0.440 55.250 54.840 -0.049 0.000 0.924 48 L CB -0.284 41.724 42.059 -0.085 0.000 1.137 48 L HN 0.463 nan 8.230 nan 0.000 0.457 49 G N -0.175 108.585 108.800 -0.068 0.000 2.141 49 G HA2 -0.220 3.742 3.960 0.004 0.000 0.231 49 G HA3 -0.220 3.742 3.960 0.004 0.000 0.231 49 G C 0.699 175.552 174.900 -0.079 0.000 0.984 49 G CA -0.095 44.968 45.100 -0.062 0.000 0.660 49 G HN 0.348 nan 8.290 nan 0.000 0.525 50 Q N -0.744 118.987 119.800 -0.115 0.000 2.217 50 Q HA 0.271 4.614 4.340 0.004 0.000 0.217 50 Q C 0.692 176.599 176.000 -0.155 0.000 0.844 50 Q CA 0.642 56.373 55.803 -0.120 0.000 0.957 50 Q CB 0.935 29.602 28.738 -0.118 0.000 1.127 50 Q HN 0.646 nan 8.270 nan 0.000 0.503 51 Q N -0.521 119.153 119.800 -0.211 0.000 2.534 51 Q HA 0.679 5.021 4.340 0.004 0.000 0.290 51 Q C -1.391 174.496 176.000 -0.187 0.000 0.991 51 Q CA -0.597 55.040 55.803 -0.276 0.000 0.783 51 Q CB 2.039 30.340 28.738 -0.728 0.000 1.470 51 Q HN 0.057 nan 8.270 nan 0.000 0.406 52 A N 1.628 124.405 122.820 -0.072 0.000 2.276 52 A HA 0.662 4.984 4.320 0.004 0.000 0.316 52 A C -0.461 177.183 177.584 0.100 0.000 1.229 52 A CA -0.475 51.572 52.037 0.016 0.000 0.851 52 A CB 0.266 19.301 19.000 0.058 0.000 1.165 52 A HN 0.565 nan 8.150 nan 0.000 0.513 53 L N 4.008 125.278 121.223 0.077 0.000 2.349 53 L HA 0.318 4.661 4.340 0.004 0.000 0.275 53 L C -1.891 175.051 176.870 0.121 0.000 1.115 53 L CA -1.819 53.110 54.840 0.149 0.000 0.820 53 L CB 1.070 43.186 42.059 0.096 0.000 1.135 53 L HN 0.483 nan 8.230 nan 0.000 0.445 54 P HA 0.003 nan 4.420 nan 0.000 0.270 54 P C 0.182 177.515 177.300 0.054 0.000 1.227 54 P CA -0.175 62.968 63.100 0.072 0.000 0.788 54 P CB 0.684 32.414 31.700 0.051 0.000 0.926 55 A N 1.539 124.382 122.820 0.037 0.000 1.908 55 A HA -0.229 4.093 4.320 0.004 0.000 0.218 55 A C 1.751 179.352 177.584 0.029 0.000 1.181 55 A CA 2.039 54.093 52.037 0.029 0.000 0.627 55 A CB -1.344 17.668 19.000 0.021 0.000 0.818 55 A HN 0.495 nan 8.150 nan 0.000 0.445 56 D N -0.001 120.415 120.400 0.027 0.000 2.117 56 D HA -0.064 4.579 4.640 0.004 0.000 0.197 56 D C 2.245 178.564 176.300 0.032 0.000 0.987 56 D CA 1.590 55.604 54.000 0.024 0.000 0.829 56 D CB -0.473 40.338 40.800 0.018 0.000 0.961 56 D HN 0.434 nan 8.370 nan 0.000 0.460 57 A N 1.028 123.874 122.820 0.044 0.000 1.898 57 A HA -0.025 4.298 4.320 0.004 0.000 0.216 57 A C 2.321 179.936 177.584 0.052 0.000 1.181 57 A CA 2.162 54.233 52.037 0.057 0.000 0.620 57 A CB -0.719 18.334 19.000 0.088 0.000 0.819 57 A HN 0.230 nan 8.150 nan 0.000 0.442 58 A N 0.032 122.881 122.820 0.049 0.000 1.883 58 A HA -0.203 4.120 4.320 0.004 0.000 0.217 58 A C 2.262 179.863 177.584 0.029 0.000 1.186 58 A CA 1.692 53.752 52.037 0.038 0.000 0.624 58 A CB -0.489 18.531 19.000 0.034 0.000 0.822 58 A HN 0.565 nan 8.150 nan 0.000 0.444 59 R N -1.234 119.281 120.500 0.025 0.000 2.075 59 R HA -0.034 4.308 4.340 0.004 0.000 0.232 59 R C 2.148 178.459 176.300 0.019 0.000 1.126 59 R CA 1.219 57.331 56.100 0.019 0.000 0.963 59 R CB -0.582 29.728 30.300 0.016 0.000 0.858 59 R HN 0.480 nan 8.270 nan 0.000 0.435 60 L N 0.944 122.180 121.223 0.023 0.000 1.971 60 L HA -0.225 4.118 4.340 0.004 0.000 0.215 60 L C 2.432 179.316 176.870 0.023 0.000 1.072 60 L CA 1.812 56.665 54.840 0.023 0.000 0.758 60 L CB -0.440 41.635 42.059 0.027 0.000 0.889 60 L HN 0.130 nan 8.230 nan 0.000 0.433 61 V N -2.658 117.274 119.914 0.030 0.000 2.515 61 V HA -0.049 4.073 4.120 0.004 0.000 0.250 61 V C 2.287 178.394 176.094 0.020 0.000 1.058 61 V CA 1.642 63.960 62.300 0.030 0.000 1.064 61 V CB -1.834 30.015 31.823 0.043 0.000 0.675 61 V HN 0.466 nan 8.190 nan 0.000 0.461 62 G N -0.020 108.792 108.800 0.019 0.000 2.422 62 G HA2 -0.128 3.834 3.960 0.004 0.000 0.218 62 G HA3 -0.128 3.834 3.960 0.004 0.000 0.218 62 G C 1.701 176.606 174.900 0.009 0.000 1.146 62 G CA 1.212 46.321 45.100 0.013 0.000 0.769 62 G HN 0.900 nan 8.290 nan 0.000 0.547 63 A N 0.826 123.652 122.820 0.009 0.000 1.872 63 A HA 0.085 4.407 4.320 0.004 0.000 0.214 63 A C 2.297 179.883 177.584 0.003 0.000 1.187 63 A CA 1.744 53.784 52.037 0.006 0.000 0.614 63 A CB -0.296 18.708 19.000 0.007 0.000 0.826 63 A HN 0.339 nan 8.150 nan 0.000 0.442 64 K N -0.468 119.935 120.400 0.004 0.000 2.063 64 K HA -0.045 4.277 4.320 0.004 0.000 0.208 64 K C 1.356 177.951 176.600 -0.008 0.000 1.048 64 K CA 1.365 57.651 56.287 -0.002 0.000 0.928 64 K CB -0.307 32.193 32.500 -0.000 0.000 0.713 64 K HN 0.442 nan 8.250 nan 0.000 0.442 65 L N 0.613 121.833 121.223 -0.005 0.000 2.607 65 L HA 0.038 4.380 4.340 0.004 0.000 0.228 65 L C -0.599 176.267 176.870 -0.006 0.000 1.123 65 L CA -0.100 54.735 54.840 -0.009 0.000 0.890 65 L CB -0.002 42.054 42.059 -0.006 0.000 1.103 65 L HN 0.150 nan 8.230 nan 0.000 0.468 66 D N 0.940 121.338 120.400 -0.003 0.000 2.699 66 D HA -0.162 4.481 4.640 0.004 0.000 0.239 66 D C -0.319 175.981 176.300 -0.000 0.000 1.136 66 D CA 0.858 54.857 54.000 -0.002 0.000 0.668 66 D CB -1.249 39.549 40.800 -0.005 0.000 1.060 66 D HN 0.184 nan 8.370 nan 0.000 0.429 67 L N 0.546 121.770 121.223 0.002 0.000 2.357 67 L HA 0.339 4.681 4.340 0.004 0.000 0.273 67 L C 1.247 178.120 176.870 0.004 0.000 1.080 67 L CA -0.987 53.855 54.840 0.003 0.000 0.803 67 L CB 0.784 42.847 42.059 0.006 0.000 1.174 67 L HN 0.018 nan 8.230 nan 0.000 0.443 68 D N 0.464 120.866 120.400 0.003 0.000 2.398 68 D HA 0.002 4.645 4.640 0.004 0.000 0.247 68 D C 0.597 176.899 176.300 0.004 0.000 1.227 68 D CA -0.360 53.642 54.000 0.003 0.000 0.980 68 D CB 0.733 41.534 40.800 0.002 0.000 1.106 68 D HN 0.344 nan 8.370 nan 0.000 0.493 69 E N -0.320 119.883 120.200 0.004 0.000 2.107 69 E HA -0.112 4.240 4.350 0.004 0.000 0.191 69 E C 1.309 177.912 176.600 0.005 0.000 0.982 69 E CA 0.838 57.240 56.400 0.005 0.000 0.809 69 E CB -0.234 29.469 29.700 0.004 0.000 0.756 69 E HN 0.499 nan 8.360 nan 0.000 0.459 70 D N 0.263 120.665 120.400 0.004 0.000 2.144 70 D HA -0.080 4.562 4.640 0.004 0.000 0.199 70 D C 1.981 178.284 176.300 0.004 0.000 0.984 70 D CA 1.024 55.026 54.000 0.003 0.000 0.834 70 D CB -0.147 40.655 40.800 0.002 0.000 0.955 70 D HN -0.026 nan 8.370 nan 0.000 0.465 71 S N -0.185 115.518 115.700 0.004 0.000 2.368 71 S HA -0.047 4.425 4.470 0.004 0.000 0.224 71 S C 2.125 176.729 174.600 0.007 0.000 1.029 71 S CA 0.414 58.617 58.200 0.005 0.000 0.988 71 S CB -0.102 63.102 63.200 0.005 0.000 0.838 71 S HN 0.256 nan 8.310 nan 0.000 0.462 72 I N 1.043 121.618 120.570 0.008 0.000 2.286 72 I HA -0.170 4.002 4.170 0.004 0.000 0.248 72 I C 2.260 178.383 176.117 0.011 0.000 1.115 72 I CA 0.736 62.043 61.300 0.011 0.000 1.392 72 I CB -0.259 37.748 38.000 0.011 0.000 1.065 72 I HN 0.227 nan 8.210 nan 0.000 0.418 73 L N 0.625 121.854 121.223 0.009 0.000 2.027 73 L HA -0.169 4.174 4.340 0.004 0.000 0.206 73 L C 2.299 179.173 176.870 0.007 0.000 1.074 73 L CA 1.782 56.627 54.840 0.009 0.000 0.745 73 L CB -0.496 41.567 42.059 0.007 0.000 0.898 73 L HN 0.125 nan 8.230 nan 0.000 0.433 74 L N -1.145 120.081 121.223 0.005 0.000 2.079 74 L HA -0.273 4.069 4.340 0.004 0.000 0.210 74 L C 2.474 179.344 176.870 0.001 0.000 1.081 74 L CA 1.299 56.140 54.840 0.002 0.000 0.752 74 L CB -0.523 41.537 42.059 0.000 0.000 0.896 74 L HN 0.312 nan 8.230 nan 0.000 0.433 75 L N -0.844 120.382 121.223 0.004 0.000 2.265 75 L HA -0.215 4.127 4.340 0.004 0.000 0.215 75 L C 2.271 179.146 176.870 0.008 0.000 1.117 75 L CA 1.012 55.853 54.840 0.002 0.000 0.782 75 L CB -0.255 41.809 42.059 0.009 0.000 0.914 75 L HN 0.399 nan 8.230 nan 0.000 0.441 76 Q N -1.122 118.687 119.800 0.015 0.000 2.408 76 Q HA 0.120 4.463 4.340 0.004 0.000 0.205 76 Q C 0.471 176.482 176.000 0.019 0.000 0.919 76 Q CA 0.016 55.833 55.803 0.024 0.000 0.932 76 Q CB 0.285 29.037 28.738 0.024 0.000 1.058 76 Q HN 0.455 nan 8.270 nan 0.000 0.517 77 M N 1.235 120.841 119.600 0.009 0.000 2.243 77 M HA 0.101 4.583 4.480 0.004 0.000 0.341 77 M C -0.107 176.195 176.300 0.004 0.000 1.130 77 M CA -0.275 55.029 55.300 0.006 0.000 1.162 77 M CB 0.662 33.262 32.600 0.001 0.000 1.497 77 M HN -0.001 nan 8.290 nan 0.000 0.456 78 I N 4.810 125.383 120.570 0.006 0.000 2.517 78 I HA 0.149 4.321 4.170 0.004 0.000 0.285 78 I C -1.865 174.248 176.117 -0.008 0.000 1.106 78 I CA -2.422 58.880 61.300 0.003 0.000 1.402 78 I CB -0.601 37.404 38.000 0.007 0.000 1.399 78 I HN 0.334 nan 8.210 nan 0.000 0.535 79 P HA 0.133 nan 4.420 nan 0.000 0.278 79 P C -0.483 176.804 177.300 -0.022 0.000 1.258 79 P CA -0.753 62.332 63.100 -0.025 0.000 0.811 79 P CB 1.342 33.018 31.700 -0.040 0.000 1.063 80 L N 3.003 124.213 121.223 -0.022 0.000 2.334 80 L HA 0.231 4.573 4.340 0.004 0.000 0.286 80 L C 0.424 177.277 176.870 -0.027 0.000 1.108 80 L CA -0.143 54.684 54.840 -0.021 0.000 0.875 80 L CB -1.029 41.019 42.059 -0.017 0.000 1.246 80 L HN 0.390 nan 8.230 nan 0.000 0.439 81 R N 3.241 123.722 120.500 -0.032 0.000 2.539 81 R HA 0.594 4.936 4.340 0.004 0.000 0.275 81 R C 0.107 176.385 176.300 -0.036 0.000 1.077 81 R CA 0.085 56.161 56.100 -0.040 0.000 1.097 81 R CB 0.949 31.221 30.300 -0.047 0.000 1.018 81 R HN 0.847 nan 8.270 nan 0.000 0.483 82 G N 0.720 109.496 108.800 -0.040 0.000 2.308 82 G HA2 -0.083 3.879 3.960 0.004 0.000 0.182 82 G HA3 -0.083 3.879 3.960 0.004 0.000 0.182 82 G C 0.152 175.032 174.900 -0.032 0.000 1.488 82 G CA -0.495 44.585 45.100 -0.034 0.000 1.144 82 G HN 0.841 nan 8.290 nan 0.000 0.608 83 C N 1.262 120.541 119.300 -0.036 0.000 2.563 83 C HA 0.563 5.025 4.460 0.004 0.000 0.268 83 C C 1.309 176.285 174.990 -0.022 0.000 1.365 83 C CA -0.415 58.583 59.018 -0.034 0.000 1.754 83 C CB -1.265 26.447 27.740 -0.046 0.000 1.932 83 C HN 0.577 nan 8.230 nan 0.000 0.536 84 I N 2.729 123.288 120.570 -0.019 0.000 2.441 84 I HA 0.164 4.337 4.170 0.004 0.000 0.287 84 I C 1.388 177.496 176.117 -0.015 0.000 1.049 84 I CA 0.319 61.611 61.300 -0.013 0.000 1.381 84 I CB 0.745 38.737 38.000 -0.014 0.000 1.409 84 I HN 0.184 nan 8.210 nan 0.000 0.523 85 D N 3.610 124.002 120.400 -0.012 0.000 2.092 85 D HA -0.226 4.416 4.640 0.004 0.000 0.193 85 D C 0.525 176.815 176.300 -0.015 0.000 0.994 85 D CA 1.639 55.632 54.000 -0.012 0.000 0.828 85 D CB 0.265 41.060 40.800 -0.009 0.000 0.963 85 D HN 0.579 nan 8.370 nan 0.000 0.450 86 D N -1.685 118.702 120.400 -0.021 0.000 2.714 86 D HA 0.243 4.886 4.640 0.004 0.000 0.264 86 D C -0.024 176.254 176.300 -0.037 0.000 1.231 86 D CA -0.298 53.688 54.000 -0.024 0.000 0.802 86 D CB -0.158 40.629 40.800 -0.021 0.000 1.319 86 D HN 0.195 nan 8.370 nan 0.000 0.528 87 R N 0.135 120.614 120.500 -0.035 0.000 2.299 87 R HA -0.224 4.118 4.340 0.004 0.000 0.153 87 R C 0.119 176.359 176.300 -0.101 0.000 0.885 87 R CA 1.766 57.841 56.100 -0.042 0.000 1.883 87 R CB -1.343 28.941 30.300 -0.027 0.000 0.864 87 R HN 0.388 nan 8.270 nan 0.000 0.666 88 I N 2.568 123.045 120.570 -0.156 0.000 2.389 88 I HA 0.327 4.500 4.170 0.004 0.000 0.288 88 I C -2.281 173.744 176.117 -0.152 0.000 0.999 88 I CA -2.414 58.695 61.300 -0.319 0.000 1.129 88 I CB 1.812 39.589 38.000 -0.372 0.000 1.288 88 I HN -0.134 nan 8.210 nan 0.000 0.444 89 P HA 0.075 nan 4.420 nan 0.000 0.268 89 P C 0.790 178.139 177.300 0.082 0.000 1.205 89 P CA -0.167 62.950 63.100 0.029 0.000 0.771 89 P CB 0.652 32.409 31.700 0.095 0.000 0.858 90 T N -2.183 112.397 114.554 0.042 0.000 3.044 90 T HA 0.004 4.357 4.350 0.004 0.000 0.255 90 T C 0.497 175.221 174.700 0.039 0.000 1.073 90 T CA 0.207 62.316 62.100 0.016 0.000 1.125 90 T CB -0.599 68.265 68.868 -0.007 0.000 0.908 90 T HN 0.320 nan 8.240 nan 0.000 0.480 91 D N 2.955 123.399 120.400 0.074 0.000 2.383 91 D HA 0.230 4.873 4.640 0.004 0.000 0.252 91 D C -1.552 174.830 176.300 0.136 0.000 1.166 91 D CA -2.092 51.958 54.000 0.083 0.000 0.879 91 D CB 1.456 42.305 40.800 0.080 0.000 1.164 91 D HN -0.015 nan 8.370 nan 0.000 0.462 92 P HA -0.161 nan 4.420 nan 0.000 0.216 92 P C 1.043 178.443 177.300 0.167 0.000 1.153 92 P CA 1.332 64.512 63.100 0.133 0.000 0.858 92 P CB 0.151 31.893 31.700 0.070 0.000 0.789 93 T N -1.185 113.455 114.554 0.143 0.000 2.777 93 T HA -0.069 4.284 4.350 0.004 0.000 0.266 93 T C 1.815 176.669 174.700 0.257 0.000 1.040 93 T CA 1.348 63.545 62.100 0.162 0.000 1.141 93 T CB -0.690 68.265 68.868 0.145 0.000 0.868 93 T HN 0.096 nan 8.240 nan 0.000 0.444 94 M N -0.211 119.534 119.600 0.241 0.000 2.132 94 M HA -0.011 4.471 4.480 0.004 0.000 0.263 94 M C 2.198 178.671 176.300 0.288 0.000 1.065 94 M CA 1.452 56.921 55.300 0.281 0.000 1.122 94 M CB -0.507 32.190 32.600 0.161 0.000 1.365 94 M HN 0.197 nan 8.290 nan 0.000 0.411 95 Y N 1.645 122.036 120.300 0.151 0.000 2.151 95 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 95 Y C 2.398 178.394 175.900 0.159 0.000 1.166 95 Y CA 1.727 59.915 58.100 0.145 0.000 1.163 95 Y CB -0.152 38.356 38.460 0.080 0.000 0.974 95 Y HN 0.068 nan 8.280 nan 0.000 0.511 96 R N -0.396 120.130 120.500 0.044 0.000 2.139 96 R HA -0.204 4.139 4.340 0.004 0.000 0.243 96 R C 2.095 178.205 176.300 -0.317 0.000 1.145 96 R CA 1.704 57.708 56.100 -0.161 0.000 0.976 96 R CB -1.512 28.636 30.300 -0.253 0.000 0.866 96 R HN 0.450 nan 8.270 nan 0.000 0.449 97 F N -0.974 118.955 119.950 -0.035 0.000 2.259 97 F HA -0.134 4.394 4.527 0.001 0.000 0.298 97 F C 2.345 178.097 175.800 -0.080 0.000 1.088 97 F CA 0.783 58.763 58.000 -0.034 0.000 1.358 97 F CB -0.669 38.332 39.000 0.000 0.000 1.040 97 F HN -0.010 nan 8.300 nan 0.000 0.505 98 Y N 1.175 121.408 120.300 -0.110 0.000 2.181 98 Y HA -0.252 4.302 4.550 0.007 0.000 0.288 98 Y C 2.492 178.196 175.900 -0.328 0.000 1.146 98 Y CA 2.026 59.973 58.100 -0.255 0.000 1.164 98 Y CB -0.504 37.713 38.460 -0.405 0.000 0.982 98 Y HN 0.154 nan 8.280 nan 0.000 0.515 99 E N -0.306 119.615 120.200 -0.464 0.000 2.110 99 E HA -0.270 4.083 4.350 0.004 0.000 0.193 99 E C 2.345 178.832 176.600 -0.189 0.000 0.988 99 E CA 1.381 57.599 56.400 -0.302 0.000 0.804 99 E CB -0.290 29.340 29.700 -0.117 0.000 0.745 99 E HN 0.476 nan 8.360 nan 0.000 0.458 100 M N 0.774 120.297 119.600 -0.129 0.000 2.108 100 M HA -0.214 4.268 4.480 0.004 0.000 0.257 100 M C 2.182 178.469 176.300 -0.021 0.000 1.071 100 M CA 1.353 56.651 55.300 -0.004 0.000 1.093 100 M CB -0.422 32.187 32.600 0.015 0.000 1.345 100 M HN 0.329 nan 8.290 nan 0.000 0.403 101 L N 0.828 121.956 121.223 -0.158 0.000 2.027 101 L HA -0.205 4.138 4.340 0.004 0.000 0.206 101 L C 2.523 179.250 176.870 -0.238 0.000 1.074 101 L CA 1.732 56.451 54.840 -0.203 0.000 0.745 101 L CB -0.672 41.183 42.059 -0.341 0.000 0.898 101 L HN 0.324 nan 8.230 nan 0.000 0.433 102 Q N -0.919 118.666 119.800 -0.358 0.000 2.124 102 Q HA -0.119 4.224 4.340 0.004 0.000 0.202 102 Q C 2.223 178.120 176.000 -0.171 0.000 0.977 102 Q CA 1.765 57.415 55.803 -0.255 0.000 0.850 102 Q CB -0.217 28.385 28.738 -0.226 0.000 0.901 102 Q HN 0.478 nan 8.270 nan 0.000 0.429 103 V N -1.256 118.547 119.914 -0.185 0.000 2.426 103 V HA -0.142 3.980 4.120 0.004 0.000 0.242 103 V C 1.271 177.120 176.094 -0.408 0.000 1.036 103 V CA 1.313 63.427 62.300 -0.311 0.000 1.044 103 V CB -0.362 31.225 31.823 -0.395 0.000 0.688 103 V HN 0.267 nan 8.190 nan 0.000 0.462 104 Y N 0.332 120.591 120.300 -0.067 0.000 2.467 104 Y HA 0.349 4.901 4.550 0.004 0.000 0.250 104 Y C 2.238 178.107 175.900 -0.053 0.000 1.155 104 Y CA 0.278 58.348 58.100 -0.050 0.000 1.249 104 Y CB 0.203 38.638 38.460 -0.042 0.000 1.146 104 Y HN 0.232 nan 8.280 nan 0.000 0.524 105 G N 0.513 109.340 108.800 0.044 0.000 2.446 105 G HA2 -0.341 3.621 3.960 0.004 0.000 0.217 105 G HA3 -0.341 3.621 3.960 0.004 0.000 0.217 105 G C 1.798 176.705 174.900 0.011 0.000 1.168 105 G CA 1.940 47.043 45.100 0.005 0.000 0.771 105 G HN 0.418 nan 8.290 nan 0.000 0.551 106 T N -1.757 112.802 114.554 0.008 0.000 2.867 106 T HA -0.070 4.283 4.350 0.004 0.000 0.268 106 T C 2.311 177.033 174.700 0.035 0.000 1.057 106 T CA 1.958 64.069 62.100 0.017 0.000 1.136 106 T CB -0.631 68.243 68.868 0.010 0.000 0.874 106 T HN 0.175 nan 8.240 nan 0.000 0.466 107 T N 2.391 116.985 114.554 0.066 0.000 2.737 107 T HA 0.126 4.479 4.350 0.004 0.000 0.265 107 T C 1.910 176.646 174.700 0.061 0.000 1.038 107 T CA 1.074 63.231 62.100 0.095 0.000 1.144 107 T CB -0.540 68.452 68.868 0.207 0.000 0.866 107 T HN 0.263 nan 8.240 nan 0.000 0.434 108 L N 0.856 122.113 121.223 0.057 0.000 1.990 108 L HA -0.186 4.156 4.340 0.004 0.000 0.213 108 L C 2.728 179.566 176.870 -0.053 0.000 1.072 108 L CA 1.619 56.463 54.840 0.006 0.000 0.755 108 L CB -0.504 41.559 42.059 0.007 0.000 0.889 108 L HN 0.226 nan 8.230 nan 0.000 0.432 109 K N 0.081 120.439 120.400 -0.070 0.000 2.020 109 K HA -0.272 4.051 4.320 0.004 0.000 0.212 109 K C 2.100 178.579 176.600 -0.202 0.000 1.050 109 K CA 1.814 57.995 56.287 -0.178 0.000 0.929 109 K CB -0.203 32.260 32.500 -0.061 0.000 0.714 109 K HN 0.306 nan 8.250 nan 0.000 0.443 110 A N 1.229 124.036 122.820 -0.021 0.000 1.902 110 A HA -0.130 4.192 4.320 0.004 0.000 0.217 110 A C 2.168 179.779 177.584 0.045 0.000 1.181 110 A CA 1.450 53.520 52.037 0.057 0.000 0.623 110 A CB -0.582 18.456 19.000 0.064 0.000 0.818 110 A HN 0.356 nan 8.150 nan 0.000 0.443 111 L N -0.673 120.562 121.223 0.020 0.000 2.156 111 L HA -0.105 4.238 4.340 0.004 0.000 0.208 111 L C 2.479 179.390 176.870 0.069 0.000 1.095 111 L CA 0.679 55.540 54.840 0.035 0.000 0.770 111 L CB -0.552 41.526 42.059 0.031 0.000 0.914 111 L HN 0.234 nan 8.230 nan 0.000 0.439 112 V N -0.563 119.368 119.914 0.028 0.000 2.295 112 V HA -0.293 3.829 4.120 0.004 0.000 0.246 112 V C 2.547 178.721 176.094 0.133 0.000 1.049 112 V CA 1.666 64.022 62.300 0.092 0.000 1.024 112 V CB -0.728 31.021 31.823 -0.124 0.000 0.648 112 V HN 0.448 nan 8.190 nan 0.000 0.447 113 H N -0.307 118.831 119.070 0.113 0.000 2.423 113 H HA -0.121 4.437 4.556 0.003 0.000 0.297 113 H C 2.312 177.669 175.328 0.050 0.000 1.075 113 H CA 1.765 57.867 56.048 0.090 0.000 1.342 113 H CB -0.059 29.748 29.762 0.075 0.000 1.395 113 H HN 0.577 nan 8.280 nan 0.000 0.530 114 E N 1.010 121.295 120.200 0.142 0.000 2.072 114 E HA -0.097 4.255 4.350 0.004 0.000 0.190 114 E C 1.763 178.343 176.600 -0.033 0.000 0.982 114 E CA 0.726 57.156 56.400 0.051 0.000 0.803 114 E CB 0.275 29.993 29.700 0.031 0.000 0.755 114 E HN 0.344 nan 8.360 nan 0.000 0.453 115 K N -0.989 119.363 120.400 -0.081 0.000 2.167 115 K HA -0.017 4.305 4.320 0.004 0.000 0.203 115 K C 1.512 177.758 176.600 -0.590 0.000 1.052 115 K CA 0.964 57.048 56.287 -0.338 0.000 0.956 115 K CB 0.169 32.407 32.500 -0.438 0.000 0.735 115 K HN 0.146 nan 8.250 nan 0.000 0.451 116 F N -0.587 119.195 119.950 -0.280 0.000 2.549 116 F HA 0.271 4.801 4.527 0.005 0.000 0.275 116 F C 1.159 176.651 175.800 -0.513 0.000 0.990 116 F CA 0.292 57.912 58.000 -0.632 0.000 1.274 116 F CB 0.855 39.111 39.000 -1.240 0.000 1.064 116 F HN 0.107 nan 8.300 nan 0.000 0.715 117 G N -0.081 108.732 108.800 0.021 0.000 2.315 117 G HA2 -0.004 3.958 3.960 0.004 0.000 0.296 117 G HA3 -0.004 3.958 3.960 0.004 0.000 0.296 117 G C -1.938 173.221 174.900 0.431 0.000 1.289 117 G CA -0.953 44.281 45.100 0.223 0.000 0.996 117 G HN -0.021 nan 8.290 nan 0.000 0.487 118 D N 0.641 121.219 120.400 0.297 0.000 2.390 118 D HA 0.585 5.228 4.640 0.004 0.000 0.249 118 D C 0.808 177.307 176.300 0.332 0.000 1.144 118 D CA 2.178 56.290 54.000 0.186 0.000 0.880 118 D CB 0.719 41.531 40.800 0.020 0.000 1.182 118 D HN 1.756 nan 8.370 nan 0.000 0.451 119 G N 1.801 110.810 108.800 0.348 0.000 2.339 119 G HA2 0.282 4.244 3.960 0.004 0.000 0.275 119 G HA3 0.282 4.244 3.960 0.004 0.000 0.275 119 G C -1.127 173.915 174.900 0.237 0.000 1.323 119 G CA -0.228 44.996 45.100 0.207 0.000 0.927 119 G HN 0.760 nan 8.290 nan 0.000 0.486 120 I N -2.336 118.291 120.570 0.095 0.000 2.934 120 I HA 0.801 4.973 4.170 0.004 0.000 0.306 120 I C -0.655 175.486 176.117 0.039 0.000 1.110 120 I CA -1.584 59.749 61.300 0.054 0.000 1.019 120 I CB 2.104 40.102 38.000 -0.003 0.000 1.227 120 I HN 0.377 nan 8.210 nan 0.000 0.434 121 I N 3.443 123.998 120.570 -0.026 0.000 2.312 121 I HA 0.406 4.578 4.170 0.004 0.000 0.291 121 I C 0.935 177.027 176.117 -0.042 0.000 1.031 121 I CA -0.444 60.820 61.300 -0.060 0.000 1.293 121 I CB 0.565 38.497 38.000 -0.113 0.000 1.403 121 I HN 0.818 nan 8.210 nan 0.000 0.484 122 A N 5.236 128.039 122.820 -0.029 0.000 2.498 122 A HA 0.442 4.764 4.320 0.004 0.000 0.239 122 A C 0.926 178.454 177.584 -0.093 0.000 1.068 122 A CA 0.186 52.194 52.037 -0.048 0.000 0.766 122 A CB 0.253 19.238 19.000 -0.024 0.000 1.003 122 A HN 0.902 nan 8.150 nan 0.000 0.497 123 A N 2.317 125.001 122.820 -0.227 0.000 2.507 123 A HA 0.478 4.801 4.320 0.004 0.000 0.270 123 A C 0.832 178.107 177.584 -0.515 0.000 1.318 123 A CA -0.005 51.687 52.037 -0.575 0.000 0.924 123 A CB -0.240 18.474 19.000 -0.475 0.000 1.061 123 A HN 0.696 nan 8.150 nan 0.000 0.516 124 I N -1.548 118.910 120.570 -0.186 0.000 3.990 124 I HA 0.098 4.270 4.170 0.004 0.000 0.275 124 I C 0.338 176.507 176.117 0.087 0.000 1.157 124 I CA 0.319 61.594 61.300 -0.042 0.000 1.338 124 I CB -0.742 37.234 38.000 -0.041 0.000 1.588 124 I HN 0.306 nan 8.210 nan 0.000 0.441 125 N N 2.363 121.115 118.700 0.087 0.000 2.744 125 N HA 0.004 4.747 4.740 0.004 0.000 0.290 125 N C -1.177 174.475 175.510 0.236 0.000 1.206 125 N CA 0.347 53.467 53.050 0.117 0.000 1.119 125 N CB -0.656 37.871 38.487 0.067 0.000 1.449 125 N HN -0.040 nan 8.380 nan 0.000 0.514 126 F N 1.337 121.287 119.950 -0.001 0.000 2.620 126 F HA 0.567 5.098 4.527 0.006 0.000 0.320 126 F C -0.493 175.312 175.800 0.007 0.000 1.069 126 F CA -0.938 57.063 58.000 0.002 0.000 0.953 126 F CB 1.482 40.486 39.000 0.006 0.000 1.322 126 F HN 0.261 nan 8.300 nan 0.000 0.479 127 K N 3.142 123.267 120.400 -0.459 0.000 2.557 127 K HA 0.695 5.018 4.320 0.004 0.000 0.261 127 K C -2.657 173.628 176.600 -0.525 0.000 0.932 127 K CA -0.755 55.343 56.287 -0.314 0.000 0.829 127 K CB 2.154 34.553 32.500 -0.168 0.000 1.358 127 K HN 0.749 nan 8.250 nan 0.000 0.430 128 L N 3.424 124.497 121.223 -0.250 0.000 2.438 128 L HA 0.608 4.951 4.340 0.004 0.000 0.270 128 L C -1.976 174.840 176.870 -0.091 0.000 0.972 128 L CA -0.138 54.586 54.840 -0.194 0.000 0.831 128 L CB 1.588 43.618 42.059 -0.049 0.000 1.273 128 L HN 0.995 nan 8.230 nan 0.000 0.405 129 D N 4.052 124.401 120.400 -0.085 0.000 2.756 129 D HA 0.436 5.078 4.640 0.004 0.000 0.226 129 D C -1.604 174.679 176.300 -0.028 0.000 1.186 129 D CA -0.436 53.537 54.000 -0.045 0.000 0.845 129 D CB 2.565 43.342 40.800 -0.039 0.000 1.610 129 D HN 0.265 nan 8.370 nan 0.000 0.465 130 V N 1.498 121.405 119.914 -0.012 0.000 2.444 130 V HA 0.423 4.545 4.120 0.004 0.000 0.294 130 V C -0.181 175.921 176.094 0.014 0.000 1.022 130 V CA -0.722 61.582 62.300 0.006 0.000 0.850 130 V CB 1.591 33.419 31.823 0.009 0.000 0.992 130 V HN 0.429 nan 8.190 nan 0.000 0.426 131 K N 3.279 123.690 120.400 0.018 0.000 2.316 131 K HA 0.541 4.864 4.320 0.004 0.000 0.251 131 K C -0.710 175.906 176.600 0.025 0.000 0.934 131 K CA -0.851 55.447 56.287 0.018 0.000 0.802 131 K CB 2.898 35.405 32.500 0.011 0.000 1.171 131 K HN 0.640 nan 8.250 nan 0.000 0.426 132 K N 1.776 122.191 120.400 0.025 0.000 2.213 132 K HA 0.434 4.757 4.320 0.004 0.000 0.270 132 K C -0.470 176.142 176.600 0.019 0.000 1.002 132 K CA -0.603 55.700 56.287 0.026 0.000 0.868 132 K CB 0.993 33.510 32.500 0.029 0.000 1.093 132 K HN 0.445 nan 8.250 nan 0.000 0.454 133 V N 0.191 120.116 119.914 0.017 0.000 3.130 133 V HA 0.786 4.908 4.120 0.004 0.000 0.310 133 V C -0.405 175.697 176.094 0.013 0.000 1.158 133 V CA -1.258 61.050 62.300 0.013 0.000 1.029 133 V CB 1.322 33.151 31.823 0.010 0.000 1.057 133 V HN 0.884 nan 8.190 nan 0.000 0.436 134 A N 1.234 124.060 122.820 0.010 0.000 2.498 134 A HA 0.377 4.700 4.320 0.004 0.000 0.239 134 A C 0.118 177.707 177.584 0.008 0.000 1.068 134 A CA 0.233 52.276 52.037 0.009 0.000 0.766 134 A CB -0.079 18.926 19.000 0.008 0.000 1.003 134 A HN 1.014 nan 8.150 nan 0.000 0.497 135 D N 2.499 122.904 120.400 0.008 0.000 2.277 135 D HA 0.291 4.934 4.640 0.004 0.000 0.249 135 D C -1.597 174.706 176.300 0.005 0.000 1.134 135 D CA -1.725 52.279 54.000 0.006 0.000 0.863 135 D CB 1.361 42.165 40.800 0.007 0.000 1.143 135 D HN 0.151 nan 8.370 nan 0.000 0.458 136 P HA -0.121 nan 4.420 nan 0.000 0.217 136 P C 0.347 177.650 177.300 0.004 0.000 1.148 136 P CA 1.174 64.276 63.100 0.003 0.000 0.828 136 P CB 0.280 31.982 31.700 0.002 0.000 0.783 137 E N -1.187 119.015 120.200 0.004 0.000 2.489 137 E HA 0.334 4.686 4.350 0.004 0.000 0.193 137 E C 0.681 177.284 176.600 0.005 0.000 1.057 137 E CA 0.136 56.538 56.400 0.004 0.000 0.866 137 E CB 0.022 29.724 29.700 0.004 0.000 0.916 137 E HN 0.151 nan 8.360 nan 0.000 0.500 138 G N -0.065 108.739 108.800 0.006 0.000 2.528 138 G HA2 0.279 4.242 3.960 0.004 0.000 0.681 138 G HA3 0.279 4.242 3.960 0.004 0.000 0.681 138 G C 0.172 175.076 174.900 0.007 0.000 1.340 138 G CA -0.611 44.492 45.100 0.006 0.000 0.855 138 G HN 0.517 nan 8.290 nan 0.000 0.649 139 G N 0.458 109.263 108.800 0.008 0.000 2.593 139 G HA2 0.205 4.168 3.960 0.004 0.000 0.237 139 G HA3 0.205 4.168 3.960 0.004 0.000 0.237 139 G C -0.184 174.722 174.900 0.011 0.000 1.312 139 G CA 0.727 45.834 45.100 0.010 0.000 0.896 139 G HN 1.497 nan 8.290 nan 0.000 0.574 140 E N -0.153 120.055 120.200 0.013 0.000 2.312 140 E HA 0.676 5.028 4.350 0.004 0.000 0.267 140 E C -0.028 176.581 176.600 0.016 0.000 0.894 140 E CA -0.837 55.572 56.400 0.015 0.000 0.773 140 E CB 1.929 31.640 29.700 0.019 0.000 1.241 140 E HN 0.584 nan 8.360 nan 0.000 0.432 141 R N 0.474 120.984 120.500 0.017 0.000 2.807 141 R HA 0.729 5.072 4.340 0.004 0.000 0.276 141 R C -1.191 175.124 176.300 0.025 0.000 0.979 141 R CA -1.049 55.061 56.100 0.018 0.000 0.928 141 R CB 2.007 32.315 30.300 0.012 0.000 1.191 141 R HN 0.476 nan 8.270 nan 0.000 0.471 142 A N 1.697 124.536 122.820 0.032 0.000 2.276 142 A HA 0.538 4.861 4.320 0.004 0.000 0.316 142 A C -0.564 177.046 177.584 0.042 0.000 1.229 142 A CA -0.596 51.469 52.037 0.047 0.000 0.851 142 A CB 1.049 20.096 19.000 0.078 0.000 1.165 142 A HN 0.372 nan 8.150 nan 0.000 0.513 143 V N 4.463 124.398 119.914 0.035 0.000 2.334 143 V HA 0.357 4.480 4.120 0.004 0.000 0.281 143 V C -0.400 175.712 176.094 0.030 0.000 1.016 143 V CA -0.044 62.272 62.300 0.026 0.000 0.832 143 V CB 0.855 32.685 31.823 0.011 0.000 0.999 143 V HN 0.736 nan 8.190 nan 0.000 0.439 144 I N 4.168 124.763 120.570 0.042 0.000 2.355 144 I HA 0.398 4.570 4.170 0.004 0.000 0.288 144 I C 0.146 176.269 176.117 0.010 0.000 0.999 144 I CA -0.012 61.312 61.300 0.040 0.000 1.163 144 I CB 1.890 39.951 38.000 0.102 0.000 1.316 144 I HN 0.507 nan 8.210 nan 0.000 0.454 145 T N 7.426 121.962 114.554 -0.030 0.000 2.771 145 T HA 0.554 4.907 4.350 0.004 0.000 0.281 145 T C -0.158 174.457 174.700 -0.141 0.000 0.982 145 T CA -0.443 61.618 62.100 -0.065 0.000 0.978 145 T CB 0.928 69.754 68.868 -0.070 0.000 0.930 145 T HN 0.290 nan 8.240 nan 0.000 0.447 146 L N 3.663 124.795 121.223 -0.151 0.000 2.324 146 L HA 0.408 4.750 4.340 0.004 0.000 0.274 146 L C -0.300 176.373 176.870 -0.327 0.000 1.012 146 L CA -0.823 53.825 54.840 -0.321 0.000 0.859 146 L CB 1.042 43.128 42.059 0.045 0.000 1.224 146 L HN 0.561 nan 8.230 nan 0.000 0.429 147 D N 3.099 123.184 120.400 -0.524 0.000 2.454 147 D HA 0.532 5.175 4.640 0.004 0.000 0.225 147 D C -0.128 176.046 176.300 -0.209 0.000 1.081 147 D CA -0.079 53.763 54.000 -0.263 0.000 0.864 147 D CB 1.546 42.225 40.800 -0.202 0.000 1.040 147 D HN 0.554 nan 8.370 nan 0.000 0.517 148 G N 2.111 110.918 108.800 0.012 0.000 2.574 148 G HA2 0.458 4.420 3.960 0.004 0.000 0.299 148 G HA3 0.458 4.420 3.960 0.004 0.000 0.299 148 G C -0.902 174.052 174.900 0.090 0.000 1.298 148 G CA -0.864 44.343 45.100 0.177 0.000 0.952 148 G HN 0.326 nan 8.290 nan 0.000 0.477 149 K N -0.073 120.379 120.400 0.086 0.000 2.174 149 K HA 0.397 4.720 4.320 0.004 0.000 0.275 149 K C -0.840 175.788 176.600 0.046 0.000 1.015 149 K CA -0.682 55.644 56.287 0.064 0.000 0.933 149 K CB 0.617 33.146 32.500 0.048 0.000 1.025 149 K HN 0.433 nan 8.250 nan 0.000 0.463 150 Y N 5.201 125.448 120.300 -0.089 0.000 2.402 150 Y HA 0.291 4.843 4.550 0.003 0.000 0.333 150 Y C -1.106 174.777 175.900 -0.028 0.000 1.076 150 Y CA -0.328 57.693 58.100 -0.132 0.000 1.299 150 Y CB 0.258 38.651 38.460 -0.113 0.000 1.197 150 Y HN 0.425 nan 8.280 nan 0.000 0.517 151 L N 10.055 130.981 121.223 -0.494 0.000 2.316 151 L HA 0.455 4.798 4.340 0.004 0.000 0.280 151 L C -2.321 174.094 176.870 -0.758 0.000 1.006 151 L CA -2.198 52.341 54.840 -0.501 0.000 0.836 151 L CB 1.323 43.245 42.059 -0.229 0.000 1.221 151 L HN 0.533 nan 8.230 nan 0.000 0.418 152 P HA 0.154 nan 4.420 nan 0.000 0.274 152 P C -0.541 176.652 177.300 -0.178 0.000 1.231 152 P CA -0.265 62.520 63.100 -0.524 0.000 0.790 152 P CB 0.967 32.522 31.700 -0.242 0.000 0.951 153 T N 2.865 117.398 114.554 -0.036 0.000 2.756 153 T HA 0.328 4.680 4.350 0.004 0.000 0.290 153 T C -0.040 174.693 174.700 0.056 0.000 0.985 153 T CA -0.581 61.529 62.100 0.018 0.000 0.955 153 T CB 0.397 69.295 68.868 0.050 0.000 0.930 153 T HN 0.257 nan 8.240 nan 0.000 0.451 154 K N 3.064 123.505 120.400 0.068 0.000 2.267 154 K HA 0.571 4.894 4.320 0.004 0.000 0.246 154 K C -2.601 174.083 176.600 0.140 0.000 0.954 154 K CA -2.149 54.191 56.287 0.087 0.000 0.824 154 K CB 0.922 33.466 32.500 0.072 0.000 1.167 154 K HN 0.287 nan 8.250 nan 0.000 0.431 155 P HA -0.036 nan 4.420 nan 0.000 0.266 155 P C -0.873 176.529 177.300 0.170 0.000 1.186 155 P CA 0.216 63.363 63.100 0.078 0.000 0.767 155 P CB 0.147 31.854 31.700 0.012 0.000 0.820 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574