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 2nwi_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNAIHRILMT TDGSITAIIE AVTQKKVEVE TLEQKIIRAD RELAELLEID DATA SEQUENCE EGDEVNYRVV YLRANGEIYA KAISFTPLKR LENSFREDLM RADIPIGKIM DATA SEQUENCE RKHNIEARRE IRWSRVEEAD LALAKELGIA DRRVISRNYN IIHRGKVLIN DATA SEQUENCE ITEFFPMERF 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.994 176.870 0.206 0.000 1.165 1 L CA 0.000 54.958 54.840 0.197 0.000 0.813 1 L CB 0.000 42.125 42.059 0.110 0.000 0.961 2 N N 2.184 121.058 118.700 0.290 0.000 2.502 2 N HA 0.724 5.465 4.740 0.001 0.000 0.280 2 N C 0.962 176.473 175.510 0.001 0.000 1.223 2 N CA -0.115 52.973 53.050 0.064 0.000 0.966 2 N CB 0.909 39.374 38.487 -0.036 0.000 1.203 2 N HN 0.476 nan 8.380 nan 0.000 0.565 3 A N 0.415 123.218 122.820 -0.028 0.000 1.917 3 A HA -0.136 4.185 4.320 0.001 0.000 0.219 3 A C 2.000 179.543 177.584 -0.067 0.000 1.182 3 A CA 1.455 53.472 52.037 -0.032 0.000 0.633 3 A CB -1.223 17.760 19.000 -0.028 0.000 0.819 3 A HN 0.716 nan 8.150 nan 0.000 0.448 4 I N -1.306 119.189 120.570 -0.126 0.000 2.226 4 I HA -0.283 3.888 4.170 0.001 0.000 0.245 4 I C 2.358 178.348 176.117 -0.211 0.000 1.100 4 I CA 1.687 62.888 61.300 -0.165 0.000 1.374 4 I CB -0.652 37.267 38.000 -0.136 0.000 1.057 4 I HN 0.466 nan 8.210 nan 0.000 0.413 5 H N 0.452 119.468 119.070 -0.089 0.000 2.352 5 H HA -0.114 4.443 4.556 0.002 0.000 0.299 5 H C 2.456 177.722 175.328 -0.105 0.000 1.097 5 H CA 1.236 57.212 56.048 -0.120 0.000 1.311 5 H CB -0.018 29.732 29.762 -0.021 0.000 1.377 5 H HN 0.236 nan 8.280 nan 0.000 0.504 6 R N 0.330 120.863 120.500 0.055 0.000 2.075 6 R HA -0.065 4.276 4.340 0.001 0.000 0.232 6 R C 2.333 178.615 176.300 -0.030 0.000 1.126 6 R CA 1.194 57.306 56.100 0.021 0.000 0.963 6 R CB -0.201 30.114 30.300 0.024 0.000 0.858 6 R HN 0.328 nan 8.270 nan 0.000 0.435 7 I N 1.271 121.802 120.570 -0.066 0.000 2.118 7 I HA -0.332 3.839 4.170 0.001 0.000 0.241 7 I C 2.300 178.329 176.117 -0.146 0.000 1.070 7 I CA 1.530 62.772 61.300 -0.097 0.000 1.327 7 I CB -0.374 37.562 38.000 -0.108 0.000 1.034 7 I HN 0.145 nan 8.210 nan 0.000 0.405 8 L N -0.300 120.782 121.223 -0.235 0.000 2.127 8 L HA -0.252 4.089 4.340 0.001 0.000 0.211 8 L C 2.638 179.413 176.870 -0.157 0.000 1.089 8 L CA 1.388 55.997 54.840 -0.385 0.000 0.757 8 L CB -0.389 41.233 42.059 -0.728 0.000 0.899 8 L HN 0.313 nan 8.230 nan 0.000 0.434 9 M N -1.086 118.484 119.600 -0.050 0.000 2.175 9 M HA -0.119 4.362 4.480 0.001 0.000 0.264 9 M C 2.051 178.361 176.300 0.016 0.000 1.063 9 M CA 2.113 57.436 55.300 0.039 0.000 1.119 9 M CB -0.412 32.219 32.600 0.051 0.000 1.377 9 M HN 0.399 nan 8.290 nan 0.000 0.415 10 T N -4.847 109.692 114.554 -0.025 0.000 3.001 10 T HA 0.076 4.427 4.350 0.001 0.000 0.251 10 T C 0.906 175.562 174.700 -0.073 0.000 1.040 10 T CA -0.102 61.975 62.100 -0.038 0.000 0.985 10 T CB -0.215 68.636 68.868 -0.029 0.000 1.011 10 T HN 0.138 nan 8.240 nan 0.000 0.509 11 T N 3.486 117.988 114.554 -0.087 0.000 2.932 11 T HA 0.152 4.503 4.350 0.001 0.000 0.312 11 T C 0.437 175.057 174.700 -0.135 0.000 1.071 11 T CA 0.267 62.306 62.100 -0.101 0.000 1.128 11 T CB 0.344 69.146 68.868 -0.109 0.000 0.984 11 T HN 0.514 nan 8.240 nan 0.000 0.549 12 D N 1.910 122.233 120.400 -0.130 0.000 2.501 12 D HA 0.251 4.892 4.640 0.001 0.000 0.224 12 D C 0.794 177.031 176.300 -0.106 0.000 1.202 12 D CA -0.474 53.426 54.000 -0.168 0.000 0.829 12 D CB -0.149 40.554 40.800 -0.161 0.000 1.023 12 D HN 0.545 nan 8.370 nan 0.000 0.499 13 G N -0.290 108.464 108.800 -0.076 0.000 2.531 13 G HA2 0.371 4.332 3.960 0.001 0.000 0.313 13 G HA3 0.371 4.332 3.960 0.001 0.000 0.313 13 G C -0.476 174.411 174.900 -0.022 0.000 1.238 13 G CA -0.726 44.349 45.100 -0.043 0.000 0.994 13 G HN 0.128 nan 8.290 nan 0.000 0.493 14 S N -0.450 115.249 115.700 -0.002 0.000 2.515 14 S HA 0.024 4.495 4.470 0.001 0.000 0.285 14 S C 1.597 176.213 174.600 0.026 0.000 1.265 14 S CA -0.734 57.480 58.200 0.024 0.000 1.079 14 S CB -0.023 63.190 63.200 0.023 0.000 0.877 14 S HN 0.328 nan 8.310 nan 0.000 0.493 15 I N 5.188 125.797 120.570 0.065 0.000 2.394 15 I HA -0.092 4.079 4.170 0.001 0.000 0.251 15 I C 2.444 178.615 176.117 0.089 0.000 1.136 15 I CA 1.085 62.430 61.300 0.075 0.000 1.425 15 I CB -1.967 36.156 38.000 0.205 0.000 1.079 15 I HN 0.637 nan 8.210 nan 0.000 0.425 16 T N 1.641 116.249 114.554 0.090 0.000 2.607 16 T HA -0.203 4.148 4.350 0.001 0.000 0.267 16 T C 2.092 176.812 174.700 0.034 0.000 1.049 16 T CA 1.966 64.107 62.100 0.069 0.000 1.162 16 T CB -0.347 68.556 68.868 0.058 0.000 0.863 16 T HN 0.466 nan 8.240 nan 0.000 0.424 17 A N 0.795 123.627 122.820 0.020 0.000 1.948 17 A HA -0.092 4.229 4.320 0.001 0.000 0.220 17 A C 2.302 179.884 177.584 -0.002 0.000 1.177 17 A CA 1.493 53.532 52.037 0.003 0.000 0.636 17 A CB -0.854 18.145 19.000 -0.002 0.000 0.815 17 A HN 0.566 nan 8.150 nan 0.000 0.449 18 I N -0.672 119.899 120.570 0.001 0.000 2.252 18 I HA -0.228 3.943 4.170 0.001 0.000 0.245 18 I C 2.269 178.411 176.117 0.041 0.000 1.102 18 I CA 1.147 62.446 61.300 -0.002 0.000 1.385 18 I CB -0.236 37.734 38.000 -0.049 0.000 1.064 18 I HN 0.317 nan 8.210 nan 0.000 0.414 19 I N 0.500 121.109 120.570 0.065 0.000 2.202 19 I HA -0.265 3.906 4.170 0.001 0.000 0.242 19 I C 2.396 178.449 176.117 -0.107 0.000 1.091 19 I CA 1.443 62.762 61.300 0.032 0.000 1.368 19 I CB -0.409 37.623 38.000 0.053 0.000 1.058 19 I HN 0.194 nan 8.210 nan 0.000 0.410 20 E N 0.905 121.061 120.200 -0.074 0.000 2.171 20 E HA -0.256 4.095 4.350 0.001 0.000 0.197 20 E C 2.281 178.840 176.600 -0.069 0.000 0.997 20 E CA 1.357 57.708 56.400 -0.082 0.000 0.810 20 E CB -0.190 29.482 29.700 -0.047 0.000 0.738 20 E HN 0.552 nan 8.360 nan 0.000 0.467 21 A N 0.682 123.477 122.820 -0.042 0.000 1.897 21 A HA -0.094 4.227 4.320 0.001 0.000 0.215 21 A C 2.464 180.028 177.584 -0.034 0.000 1.181 21 A CA 0.872 52.890 52.037 -0.032 0.000 0.620 21 A CB -0.416 18.572 19.000 -0.019 0.000 0.821 21 A HN 0.107 nan 8.150 nan 0.000 0.443 22 V N 0.484 120.383 119.914 -0.026 0.000 2.358 22 V HA -0.191 3.930 4.120 0.001 0.000 0.246 22 V C 2.932 178.981 176.094 -0.074 0.000 1.047 22 V CA 2.420 64.713 62.300 -0.013 0.000 1.035 22 V CB -0.990 30.883 31.823 0.084 0.000 0.658 22 V HN 0.838 nan 8.190 nan 0.000 0.452 23 T N -3.374 111.084 114.554 -0.161 0.000 3.051 23 T HA -0.041 4.309 4.350 0.001 0.000 0.255 23 T C 1.031 175.659 174.700 -0.120 0.000 1.085 23 T CA 0.573 62.556 62.100 -0.195 0.000 1.109 23 T CB -0.041 68.588 68.868 -0.397 0.000 0.921 23 T HN 0.564 nan 8.240 nan 0.000 0.488 24 Q N 0.260 120.001 119.800 -0.099 0.000 2.481 24 Q HA -0.133 4.208 4.340 0.001 0.000 0.258 24 Q C -0.735 175.223 176.000 -0.070 0.000 0.961 24 Q CA 0.722 56.484 55.803 -0.067 0.000 1.121 24 Q CB -1.253 27.457 28.738 -0.047 0.000 1.503 24 Q HN 0.503 nan 8.270 nan 0.000 0.544 25 K N 1.095 121.436 120.400 -0.099 0.000 2.328 25 K HA 0.463 4.784 4.320 0.001 0.000 0.246 25 K C -0.103 176.448 176.600 -0.082 0.000 0.955 25 K CA -0.814 55.421 56.287 -0.085 0.000 0.817 25 K CB 1.877 34.317 32.500 -0.101 0.000 1.208 25 K HN 0.040 nan 8.250 nan 0.000 0.432 26 K N 1.358 121.726 120.400 -0.053 0.000 2.326 26 K HA 0.136 4.457 4.320 0.001 0.000 0.275 26 K C -0.073 176.503 176.600 -0.040 0.000 1.018 26 K CA -0.423 55.840 56.287 -0.039 0.000 0.962 26 K CB 0.723 33.209 32.500 -0.023 0.000 0.953 26 K HN 0.436 nan 8.250 nan 0.000 0.475 27 V N 1.096 120.994 119.914 -0.028 0.000 2.481 27 V HA 0.436 4.557 4.120 0.001 0.000 0.286 27 V C -0.673 175.431 176.094 0.017 0.000 1.042 27 V CA -0.653 61.642 62.300 -0.008 0.000 0.928 27 V CB 1.533 33.360 31.823 0.007 0.000 0.986 27 V HN 0.681 nan 8.190 nan 0.000 0.462 28 E N 3.471 123.692 120.200 0.035 0.000 2.166 28 E HA 0.517 4.868 4.350 0.001 0.000 0.275 28 E C -0.790 175.851 176.600 0.068 0.000 0.941 28 E CA -0.602 55.824 56.400 0.043 0.000 0.784 28 E CB 1.913 31.635 29.700 0.035 0.000 1.115 28 E HN 0.693 nan 8.360 nan 0.000 0.399 29 V N 3.072 123.020 119.914 0.056 0.000 2.385 29 V HA 0.164 4.285 4.120 0.001 0.000 0.269 29 V C 0.477 176.603 176.094 0.053 0.000 1.043 29 V CA -0.511 61.827 62.300 0.064 0.000 0.906 29 V CB 0.895 32.741 31.823 0.039 0.000 0.995 29 V HN 0.550 nan 8.190 nan 0.000 0.467 30 E N 3.337 123.584 120.200 0.078 0.000 2.134 30 E HA 0.318 4.668 4.350 0.001 0.000 0.278 30 E C -0.559 176.023 176.600 -0.030 0.000 0.959 30 E CA -0.547 55.881 56.400 0.047 0.000 0.783 30 E CB 1.238 31.007 29.700 0.114 0.000 1.095 30 E HN 0.632 nan 8.360 nan 0.000 0.399 31 T N 6.450 120.970 114.554 -0.055 0.000 2.776 31 T HA 0.098 4.449 4.350 0.001 0.000 0.292 31 T C 1.202 175.823 174.700 -0.131 0.000 0.921 31 T CA -0.235 61.800 62.100 -0.109 0.000 1.038 31 T CB 0.350 69.164 68.868 -0.089 0.000 0.910 31 T HN 0.586 nan 8.240 nan 0.000 0.536 32 L N 2.502 123.591 121.223 -0.224 0.000 2.017 32 L HA 0.032 4.372 4.340 0.001 0.000 0.208 32 L C 1.220 178.000 176.870 -0.149 0.000 1.073 32 L CA 1.548 56.252 54.840 -0.227 0.000 0.745 32 L CB 0.136 41.945 42.059 -0.416 0.000 0.894 32 L HN 0.740 nan 8.230 nan 0.000 0.432 33 E N -1.062 119.035 120.200 -0.173 0.000 2.375 33 E HA 0.306 4.657 4.350 0.001 0.000 0.280 33 E C -1.147 175.362 176.600 -0.151 0.000 0.972 33 E CA -0.763 55.567 56.400 -0.117 0.000 0.782 33 E CB 1.623 31.288 29.700 -0.058 0.000 1.229 33 E HN 0.055 nan 8.360 nan 0.000 0.439 34 Q N 2.256 122.007 119.800 -0.081 0.000 2.285 34 Q HA 0.467 4.808 4.340 0.001 0.000 0.269 34 Q C -1.726 174.282 176.000 0.013 0.000 1.030 34 Q CA -0.607 55.154 55.803 -0.070 0.000 0.788 34 Q CB 1.953 30.647 28.738 -0.074 0.000 1.266 34 Q HN 0.552 nan 8.270 nan 0.000 0.438 35 K N 2.669 123.116 120.400 0.078 0.000 2.480 35 K HA 0.550 4.871 4.320 0.001 0.000 0.258 35 K C -1.129 175.536 176.600 0.109 0.000 0.990 35 K CA -0.863 55.489 56.287 0.107 0.000 0.857 35 K CB 1.581 34.177 32.500 0.160 0.000 1.384 35 K HN 0.496 nan 8.250 nan 0.000 0.446 36 I N 3.765 124.381 120.570 0.076 0.000 2.336 36 I HA 0.396 4.566 4.170 0.001 0.000 0.292 36 I C 0.082 176.237 176.117 0.064 0.000 0.991 36 I CA -0.504 60.839 61.300 0.072 0.000 1.227 36 I CB 0.591 38.620 38.000 0.049 0.000 1.366 36 I HN 0.566 nan 8.210 nan 0.000 0.466 37 I N 3.613 124.229 120.570 0.077 0.000 2.892 37 I HA 0.645 4.816 4.170 0.001 0.000 0.306 37 I C -0.365 175.782 176.117 0.050 0.000 1.078 37 I CA -1.117 60.212 61.300 0.049 0.000 1.032 37 I CB 2.179 40.198 38.000 0.033 0.000 1.229 37 I HN 0.384 nan 8.210 nan 0.000 0.435 38 R N 2.731 123.247 120.500 0.026 0.000 2.368 38 R HA 0.666 5.007 4.340 0.001 0.000 0.302 38 R C -0.334 175.972 176.300 0.010 0.000 1.002 38 R CA -0.758 55.354 56.100 0.019 0.000 0.929 38 R CB 1.825 32.131 30.300 0.010 0.000 1.073 38 R HN 0.860 nan 8.270 nan 0.000 0.464 39 A N 3.242 126.066 122.820 0.007 0.000 2.454 39 A HA 0.066 4.387 4.320 0.001 0.000 0.260 39 A C 0.043 177.612 177.584 -0.025 0.000 1.106 39 A CA -0.532 51.496 52.037 -0.015 0.000 0.780 39 A CB -0.014 18.975 19.000 -0.019 0.000 1.044 39 A HN 0.785 nan 8.150 nan 0.000 0.498 40 D N 1.747 122.124 120.400 -0.038 0.000 2.425 40 D HA 0.078 4.719 4.640 0.001 0.000 0.274 40 D C 1.195 177.471 176.300 -0.041 0.000 1.242 40 D CA -0.433 53.546 54.000 -0.036 0.000 1.060 40 D CB 0.219 40.996 40.800 -0.038 0.000 1.112 40 D HN 0.471 nan 8.370 nan 0.000 0.561 41 R N -0.429 120.050 120.500 -0.036 0.000 2.075 41 R HA -0.134 4.207 4.340 0.001 0.000 0.232 41 R C 2.106 178.380 176.300 -0.043 0.000 1.126 41 R CA 1.611 57.691 56.100 -0.033 0.000 0.963 41 R CB -0.151 30.134 30.300 -0.025 0.000 0.858 41 R HN 0.721 nan 8.270 nan 0.000 0.435 42 E N 0.015 120.184 120.200 -0.052 0.000 2.106 42 E HA -0.202 4.149 4.350 0.001 0.000 0.192 42 E C 1.960 178.503 176.600 -0.095 0.000 0.984 42 E CA 0.776 57.139 56.400 -0.061 0.000 0.806 42 E CB -0.347 29.319 29.700 -0.056 0.000 0.750 42 E HN 0.192 nan 8.360 nan 0.000 0.458 43 L N 1.465 122.611 121.223 -0.129 0.000 2.056 43 L HA -0.019 4.321 4.340 0.001 0.000 0.207 43 L C 2.516 179.317 176.870 -0.114 0.000 1.078 43 L CA 1.964 56.694 54.840 -0.183 0.000 0.749 43 L CB -0.826 41.106 42.059 -0.212 0.000 0.901 43 L HN 0.268 nan 8.230 nan 0.000 0.433 44 A N -0.937 121.840 122.820 -0.072 0.000 1.908 44 A HA -0.249 4.072 4.320 0.001 0.000 0.218 44 A C 2.177 179.736 177.584 -0.041 0.000 1.181 44 A CA 1.931 53.941 52.037 -0.046 0.000 0.627 44 A CB -0.578 18.403 19.000 -0.032 0.000 0.818 44 A HN 0.577 nan 8.150 nan 0.000 0.445 45 E N -0.853 119.321 120.200 -0.043 0.000 2.051 45 E HA -0.182 4.169 4.350 0.001 0.000 0.192 45 E C 1.990 178.568 176.600 -0.037 0.000 0.991 45 E CA 1.214 57.593 56.400 -0.034 0.000 0.799 45 E CB -0.288 29.395 29.700 -0.028 0.000 0.748 45 E HN 0.524 nan 8.360 nan 0.000 0.449 46 L N 0.740 121.928 121.223 -0.058 0.000 2.042 46 L HA -0.165 4.176 4.340 0.001 0.000 0.210 46 L C 1.871 178.711 176.870 -0.050 0.000 1.076 46 L CA 1.711 56.515 54.840 -0.060 0.000 0.749 46 L CB -0.064 41.927 42.059 -0.112 0.000 0.893 46 L HN 0.078 nan 8.230 nan 0.000 0.432 47 L N -1.047 120.143 121.223 -0.054 0.000 2.607 47 L HA 0.160 4.501 4.340 0.001 0.000 0.228 47 L C 0.366 177.224 176.870 -0.019 0.000 1.123 47 L CA -0.035 54.787 54.840 -0.031 0.000 0.890 47 L CB -0.275 41.769 42.059 -0.025 0.000 1.103 47 L HN 0.238 nan 8.230 nan 0.000 0.468 48 E N 1.580 121.767 120.200 -0.022 0.000 2.252 48 E HA -0.217 4.134 4.350 0.001 0.000 0.218 48 E C -0.270 176.322 176.600 -0.014 0.000 1.253 48 E CA 0.484 56.875 56.400 -0.016 0.000 0.705 48 E CB -1.329 28.364 29.700 -0.012 0.000 1.172 48 E HN 0.650 nan 8.360 nan 0.000 0.369 49 I N -3.889 116.671 120.570 -0.016 0.000 3.445 49 I HA 0.537 4.708 4.170 0.001 0.000 0.303 49 I C -0.183 175.927 176.117 -0.012 0.000 1.129 49 I CA -1.231 60.062 61.300 -0.011 0.000 0.989 49 I CB 1.816 39.812 38.000 -0.006 0.000 1.314 49 I HN -0.293 nan 8.210 nan 0.000 0.488 50 D N 2.111 122.506 120.400 -0.008 0.000 2.256 50 D HA 0.153 4.794 4.640 0.001 0.000 0.250 50 D C -0.440 175.854 176.300 -0.009 0.000 1.093 50 D CA -0.016 53.979 54.000 -0.008 0.000 0.882 50 D CB 1.701 42.498 40.800 -0.005 0.000 1.185 50 D HN 0.553 nan 8.370 nan 0.000 0.437 51 E N 0.194 120.387 120.200 -0.012 0.000 2.568 51 E HA 0.076 4.427 4.350 0.001 0.000 0.262 51 E C 1.102 177.698 176.600 -0.007 0.000 0.961 51 E CA 0.855 57.247 56.400 -0.013 0.000 0.945 51 E CB 0.201 29.893 29.700 -0.013 0.000 0.924 51 E HN 0.706 nan 8.360 nan 0.000 0.467 52 G N 3.884 112.681 108.800 -0.005 0.000 2.268 52 G HA2 -0.259 3.702 3.960 0.001 0.000 0.240 52 G HA3 -0.259 3.702 3.960 0.001 0.000 0.240 52 G C -0.108 174.795 174.900 0.005 0.000 1.010 52 G CA 0.136 45.236 45.100 -0.000 0.000 0.618 52 G HN 0.666 nan 8.290 nan 0.000 0.516 53 D N 2.195 122.598 120.400 0.005 0.000 2.449 53 D HA 0.341 4.982 4.640 0.001 0.000 0.236 53 D C 0.754 177.068 176.300 0.023 0.000 1.149 53 D CA 0.383 54.391 54.000 0.012 0.000 0.878 53 D CB 0.513 41.319 40.800 0.010 0.000 1.198 53 D HN 0.406 nan 8.370 nan 0.000 0.446 54 E N 0.660 120.877 120.200 0.028 0.000 2.313 54 E HA 0.271 4.622 4.350 0.001 0.000 0.276 54 E C -0.462 176.174 176.600 0.060 0.000 1.031 54 E CA -0.394 56.031 56.400 0.041 0.000 0.857 54 E CB 1.537 31.259 29.700 0.036 0.000 1.040 54 E HN 0.062 nan 8.360 nan 0.000 0.408 55 V N 3.080 123.047 119.914 0.088 0.000 2.588 55 V HA 0.158 4.279 4.120 0.001 0.000 0.304 55 V C -0.027 176.157 176.094 0.150 0.000 1.042 55 V CA -1.067 61.313 62.300 0.134 0.000 0.877 55 V CB 1.909 33.849 31.823 0.195 0.000 0.996 55 V HN 0.580 nan 8.190 nan 0.000 0.425 56 N N 2.815 121.593 118.700 0.130 0.000 2.442 56 N HA 0.234 4.975 4.740 0.001 0.000 0.265 56 N C -1.182 174.392 175.510 0.105 0.000 1.138 56 N CA -0.178 52.933 53.050 0.102 0.000 0.956 56 N CB 0.424 38.949 38.487 0.063 0.000 1.067 56 N HN 0.672 nan 8.380 nan 0.000 0.474 57 Y N 4.155 124.414 120.300 -0.070 0.000 2.331 57 Y HA 0.445 4.996 4.550 0.003 0.000 0.338 57 Y C -0.649 175.122 175.900 -0.215 0.000 0.976 57 Y CA -0.949 57.016 58.100 -0.226 0.000 1.137 57 Y CB 0.631 38.987 38.460 -0.173 0.000 1.172 57 Y HN 0.486 nan 8.280 nan 0.000 0.478 58 R N 5.607 125.633 120.500 -0.789 0.000 2.575 58 R HA 0.724 5.065 4.340 0.001 0.000 0.293 58 R C -2.285 173.584 176.300 -0.719 0.000 0.983 58 R CA -0.697 55.042 56.100 -0.601 0.000 0.887 58 R CB 1.602 31.715 30.300 -0.312 0.000 1.184 58 R HN 0.590 nan 8.270 nan 0.000 0.445 59 V N 4.680 124.246 119.914 -0.581 0.000 2.495 59 V HA 0.563 4.684 4.120 0.001 0.000 0.298 59 V C -0.516 175.369 176.094 -0.348 0.000 1.031 59 V CA -0.675 61.353 62.300 -0.453 0.000 0.871 59 V CB 1.859 33.439 31.823 -0.404 0.000 0.988 59 V HN 0.523 nan 8.190 nan 0.000 0.432 60 V N 4.406 124.148 119.914 -0.287 0.000 3.007 60 V HA 0.551 4.672 4.120 0.001 0.000 0.311 60 V C -1.369 174.635 176.094 -0.150 0.000 1.120 60 V CA -0.815 61.356 62.300 -0.215 0.000 0.980 60 V CB 2.528 34.292 31.823 -0.098 0.000 1.033 60 V HN 0.766 nan 8.190 nan 0.000 0.429 61 Y N 3.075 123.386 120.300 0.019 0.000 2.409 61 Y HA 0.640 5.189 4.550 -0.001 0.000 0.339 61 Y C -0.117 175.830 175.900 0.078 0.000 1.033 61 Y CA -1.089 57.044 58.100 0.056 0.000 1.094 61 Y CB 1.962 40.452 38.460 0.050 0.000 1.210 61 Y HN 0.326 nan 8.280 nan 0.000 0.456 62 L N 4.869 126.279 121.223 0.311 0.000 2.276 62 L HA 0.520 4.861 4.340 0.001 0.000 0.286 62 L C -0.365 176.649 176.870 0.240 0.000 1.024 62 L CA -0.494 54.490 54.840 0.239 0.000 0.826 62 L CB 0.853 43.064 42.059 0.253 0.000 1.211 62 L HN 0.578 nan 8.230 nan 0.000 0.422 63 R N 2.656 123.263 120.500 0.179 0.000 2.532 63 R HA 0.811 5.152 4.340 0.001 0.000 0.295 63 R C -0.632 175.733 176.300 0.107 0.000 0.968 63 R CA -0.610 55.587 56.100 0.162 0.000 0.916 63 R CB 2.278 32.642 30.300 0.107 0.000 1.124 63 R HN 0.666 nan 8.270 nan 0.000 0.463 64 A N 3.190 126.084 122.820 0.123 0.000 2.374 64 A HA 0.485 4.806 4.320 0.001 0.000 0.305 64 A C -0.190 177.429 177.584 0.058 0.000 1.053 64 A CA -0.624 51.386 52.037 -0.046 0.000 0.726 64 A CB 0.917 19.664 19.000 -0.423 0.000 1.229 64 A HN 0.910 nan 8.150 nan 0.000 0.431 65 N N 0.521 119.232 118.700 0.018 0.000 1.245 65 N HA -0.220 4.521 4.740 0.001 0.000 0.143 65 N C 1.028 176.566 175.510 0.048 0.000 0.849 65 N CA 1.991 55.065 53.050 0.040 0.000 0.956 65 N CB -1.246 37.284 38.487 0.072 0.000 1.198 65 N HN 1.306 nan 8.380 nan 0.000 0.541 66 G N 0.660 109.489 108.800 0.048 0.000 3.192 66 G HA2 0.215 4.176 3.960 0.001 0.000 0.239 66 G HA3 0.215 4.176 3.960 0.001 0.000 0.239 66 G C -0.019 174.893 174.900 0.020 0.000 1.084 66 G CA 0.031 45.149 45.100 0.030 0.000 0.784 66 G HN 0.400 nan 8.290 nan 0.000 0.540 67 E N 0.309 120.543 120.200 0.058 0.000 2.301 67 E HA 0.340 4.691 4.350 0.001 0.000 0.275 67 E C -0.434 176.179 176.600 0.022 0.000 1.030 67 E CA -0.501 55.892 56.400 -0.012 0.000 0.852 67 E CB 2.046 31.699 29.700 -0.078 0.000 1.060 67 E HN 0.111 nan 8.360 nan 0.000 0.401 68 I N 3.321 123.817 120.570 -0.123 0.000 2.379 68 I HA -0.025 4.146 4.170 0.001 0.000 0.290 68 I C 0.169 176.253 176.117 -0.056 0.000 1.063 68 I CA 0.176 61.426 61.300 -0.084 0.000 1.351 68 I CB 0.155 37.980 38.000 -0.291 0.000 1.410 68 I HN 0.620 nan 8.210 nan 0.000 0.505 69 Y N 5.041 125.386 120.300 0.075 0.000 2.509 69 Y HA 0.448 4.999 4.550 0.002 0.000 0.270 69 Y C 1.024 177.194 175.900 0.450 0.000 1.103 69 Y CA -0.003 58.200 58.100 0.171 0.000 1.278 69 Y CB 0.487 38.986 38.460 0.065 0.000 1.087 69 Y HN 0.624 nan 8.280 nan 0.000 0.542 70 A N -0.028 123.079 122.820 0.478 0.000 2.589 70 A HA 0.570 4.891 4.320 0.001 0.000 0.296 70 A C -1.365 176.420 177.584 0.336 0.000 1.062 70 A CA -0.923 51.385 52.037 0.451 0.000 0.686 70 A CB 1.442 20.788 19.000 0.576 0.000 1.282 70 A HN -0.006 nan 8.150 nan 0.000 0.404 71 K N 1.150 121.716 120.400 0.278 0.000 2.292 71 K HA 0.761 5.082 4.320 0.001 0.000 0.257 71 K C -0.780 175.915 176.600 0.157 0.000 0.940 71 K CA -0.350 56.114 56.287 0.295 0.000 0.811 71 K CB 1.725 34.436 32.500 0.352 0.000 1.120 71 K HN 1.167 nan 8.250 nan 0.000 0.428 72 A N 5.015 127.876 122.820 0.067 0.000 2.356 72 A HA 0.640 4.961 4.320 0.001 0.000 0.310 72 A C -1.119 176.403 177.584 -0.103 0.000 1.075 72 A CA -0.814 51.205 52.037 -0.029 0.000 0.746 72 A CB 0.617 19.602 19.000 -0.026 0.000 1.221 72 A HN 0.719 nan 8.150 nan 0.000 0.443 73 I N 2.368 122.861 120.570 -0.128 0.000 2.418 73 I HA 0.438 4.609 4.170 0.001 0.000 0.287 73 I C 0.260 176.202 176.117 -0.291 0.000 1.008 73 I CA -0.166 60.987 61.300 -0.244 0.000 1.104 73 I CB 2.241 40.190 38.000 -0.086 0.000 1.264 73 I HN 0.662 nan 8.210 nan 0.000 0.438 74 S N 5.444 120.884 115.700 -0.433 0.000 2.513 74 S HA 0.756 5.227 4.470 0.001 0.000 0.299 74 S C -0.980 173.370 174.600 -0.416 0.000 1.087 74 S CA -0.659 57.358 58.200 -0.305 0.000 1.012 74 S CB 1.322 64.409 63.200 -0.189 0.000 1.044 74 S HN 0.285 nan 8.310 nan 0.000 0.485 75 F N 0.922 120.870 119.950 -0.003 0.000 2.467 75 F HA 0.571 5.097 4.527 -0.003 0.000 0.336 75 F C 0.256 176.068 175.800 0.021 0.000 1.123 75 F CA -0.430 57.602 58.000 0.054 0.000 0.964 75 F CB 2.630 41.671 39.000 0.068 0.000 1.136 75 F HN 0.588 nan 8.300 nan 0.000 0.447 76 T N 4.135 118.806 114.554 0.195 0.000 2.965 76 T HA 0.345 4.696 4.350 0.001 0.000 0.306 76 T C -2.940 171.823 174.700 0.106 0.000 0.991 76 T CA -1.706 60.465 62.100 0.119 0.000 1.001 76 T CB 1.701 70.629 68.868 0.100 0.000 0.984 76 T HN 0.081 nan 8.240 nan 0.000 0.446 77 P HA 0.256 nan 4.420 nan 0.000 0.276 77 P C 0.960 178.282 177.300 0.036 0.000 1.253 77 P CA -0.422 62.711 63.100 0.055 0.000 0.766 77 P CB 0.630 32.348 31.700 0.029 0.000 0.845 78 L N 3.302 124.551 121.223 0.044 0.000 2.127 78 L HA -0.211 4.130 4.340 0.001 0.000 0.211 78 L C 2.179 179.058 176.870 0.017 0.000 1.089 78 L CA 1.774 56.636 54.840 0.037 0.000 0.757 78 L CB -0.675 41.408 42.059 0.041 0.000 0.899 78 L HN 0.476 nan 8.230 nan 0.000 0.434 79 K N 0.267 120.673 120.400 0.010 0.000 2.439 79 K HA -0.165 4.156 4.320 0.001 0.000 0.197 79 K C 1.927 178.518 176.600 -0.014 0.000 1.041 79 K CA 0.858 57.146 56.287 0.001 0.000 0.970 79 K CB -0.109 32.393 32.500 0.002 0.000 0.773 79 K HN 0.121 nan 8.250 nan 0.000 0.479 80 R N 0.515 120.999 120.500 -0.027 0.000 2.356 80 R HA 0.189 4.530 4.340 0.001 0.000 0.234 80 R C -0.825 175.409 176.300 -0.109 0.000 0.929 80 R CA -0.191 55.879 56.100 -0.051 0.000 1.084 80 R CB 0.253 30.525 30.300 -0.046 0.000 1.105 80 R HN 0.061 nan 8.270 nan 0.000 0.515 81 L N 0.536 121.701 121.223 -0.096 0.000 2.365 81 L HA 0.370 4.711 4.340 0.001 0.000 0.273 81 L C -0.118 176.713 176.870 -0.065 0.000 1.000 81 L CA -0.803 53.947 54.840 -0.151 0.000 0.819 81 L CB 1.792 43.823 42.059 -0.048 0.000 1.284 81 L HN -0.004 nan 8.230 nan 0.000 0.418 82 E N 1.285 121.442 120.200 -0.073 0.000 2.408 82 E HA 0.053 4.404 4.350 0.001 0.000 0.259 82 E C 0.645 177.265 176.600 0.033 0.000 1.110 82 E CA -0.157 56.241 56.400 -0.003 0.000 0.929 82 E CB 0.686 30.394 29.700 0.012 0.000 0.971 82 E HN 0.447 nan 8.360 nan 0.000 0.438 83 N N 0.676 119.398 118.700 0.037 0.000 2.021 83 N HA -0.210 4.530 4.740 0.001 0.000 0.198 83 N C 1.739 177.279 175.510 0.049 0.000 1.041 83 N CA 2.036 55.111 53.050 0.042 0.000 0.862 83 N CB -0.527 37.984 38.487 0.039 0.000 1.048 83 N HN 0.444 nan 8.380 nan 0.000 0.427 84 S N -0.018 115.719 115.700 0.062 0.000 2.402 84 S HA -0.069 4.402 4.470 0.001 0.000 0.229 84 S C 2.013 176.592 174.600 -0.034 0.000 1.021 84 S CA 0.421 58.672 58.200 0.086 0.000 0.974 84 S CB -0.809 62.519 63.200 0.213 0.000 0.800 84 S HN 0.360 nan 8.310 nan 0.000 0.484 85 F N 2.931 122.647 119.950 -0.390 0.000 2.075 85 F HA -0.052 4.475 4.527 0.000 0.000 0.297 85 F C 2.833 178.505 175.800 -0.213 0.000 1.113 85 F CA 1.708 59.381 58.000 -0.546 0.000 1.218 85 F CB -0.195 38.510 39.000 -0.492 0.000 0.984 85 F HN 0.071 nan 8.300 nan 0.000 0.472 86 R N 0.663 121.277 120.500 0.190 0.000 2.083 86 R HA -0.205 4.136 4.340 0.001 0.000 0.237 86 R C 2.120 178.444 176.300 0.041 0.000 1.137 86 R CA 2.239 58.421 56.100 0.136 0.000 0.951 86 R CB -0.516 29.837 30.300 0.089 0.000 0.851 86 R HN 0.414 nan 8.270 nan 0.000 0.434 87 E N 0.142 120.354 120.200 0.019 0.000 2.085 87 E HA -0.196 4.154 4.350 0.001 0.000 0.194 87 E C 1.676 178.262 176.600 -0.024 0.000 0.994 87 E CA 1.273 57.676 56.400 0.005 0.000 0.801 87 E CB -0.133 29.577 29.700 0.016 0.000 0.743 87 E HN 0.430 nan 8.360 nan 0.000 0.453 88 D N 0.751 121.116 120.400 -0.059 0.000 2.144 88 D HA -0.133 4.508 4.640 0.001 0.000 0.199 88 D C 1.952 178.174 176.300 -0.129 0.000 0.984 88 D CA 0.560 54.501 54.000 -0.098 0.000 0.834 88 D CB -0.122 40.596 40.800 -0.137 0.000 0.955 88 D HN 0.062 nan 8.370 nan 0.000 0.465 89 L N 0.058 121.195 121.223 -0.144 0.000 2.027 89 L HA -0.042 4.298 4.340 0.001 0.000 0.206 89 L C 2.261 179.105 176.870 -0.044 0.000 1.074 89 L CA 1.352 56.137 54.840 -0.092 0.000 0.745 89 L CB -0.337 41.719 42.059 -0.005 0.000 0.898 89 L HN -0.044 nan 8.230 nan 0.000 0.433 90 M N -1.189 118.399 119.600 -0.021 0.000 2.279 90 M HA -0.195 4.286 4.480 0.001 0.000 0.264 90 M C 2.184 178.472 176.300 -0.020 0.000 1.062 90 M CA 1.340 56.633 55.300 -0.011 0.000 1.099 90 M CB -0.179 32.423 32.600 0.003 0.000 1.394 90 M HN 0.155 nan 8.290 nan 0.000 0.426 91 R N -0.220 120.262 120.500 -0.030 0.000 2.193 91 R HA -0.064 4.276 4.340 0.001 0.000 0.229 91 R C 1.613 177.893 176.300 -0.034 0.000 1.110 91 R CA 0.902 56.984 56.100 -0.029 0.000 0.988 91 R CB -0.338 29.942 30.300 -0.032 0.000 0.871 91 R HN 0.519 nan 8.270 nan 0.000 0.458 92 A N 1.448 124.242 122.820 -0.044 0.000 4.219 92 A HA -0.291 4.030 4.320 0.001 0.000 0.252 92 A C 1.125 178.679 177.584 -0.049 0.000 0.737 92 A CA 1.975 53.983 52.037 -0.048 0.000 1.245 92 A CB -1.834 17.142 19.000 -0.041 0.000 1.105 92 A HN 0.613 nan 8.150 nan 0.000 0.713 93 D N -0.485 119.890 120.400 -0.041 0.000 2.369 93 D HA 0.369 5.010 4.640 0.001 0.000 0.211 93 D C 0.353 176.631 176.300 -0.036 0.000 1.077 93 D CA 0.233 54.212 54.000 -0.035 0.000 0.842 93 D CB -0.429 40.356 40.800 -0.025 0.000 0.947 93 D HN 0.621 nan 8.370 nan 0.000 0.509 94 I N 1.715 122.256 120.570 -0.048 0.000 2.291 94 I HA 0.263 4.434 4.170 0.001 0.000 0.290 94 I C -2.163 173.919 176.117 -0.060 0.000 1.050 94 I CA -2.177 59.091 61.300 -0.054 0.000 1.245 94 I CB 1.004 38.964 38.000 -0.068 0.000 1.405 94 I HN -0.339 nan 8.210 nan 0.000 0.478 95 P HA 0.044 nan 4.420 nan 0.000 0.266 95 P C 1.061 178.336 177.300 -0.043 0.000 1.186 95 P CA 0.160 63.241 63.100 -0.031 0.000 0.767 95 P CB 0.787 32.482 31.700 -0.008 0.000 0.820 96 I N 1.520 122.072 120.570 -0.031 0.000 2.248 96 I HA -0.263 3.908 4.170 0.001 0.000 0.248 96 I C 2.371 178.494 176.117 0.009 0.000 1.107 96 I CA 2.067 63.356 61.300 -0.018 0.000 1.373 96 I CB -0.814 37.197 38.000 0.018 0.000 1.055 96 I HN 0.554 nan 8.210 nan 0.000 0.418 97 G N 0.584 109.399 108.800 0.025 0.000 2.418 97 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 97 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 97 G C 1.754 176.665 174.900 0.018 0.000 1.158 97 G CA 0.548 45.671 45.100 0.038 0.000 0.771 97 G HN 0.318 nan 8.290 nan 0.000 0.545 98 K N -0.139 120.257 120.400 -0.007 0.000 2.062 98 K HA 0.093 4.414 4.320 0.001 0.000 0.205 98 K C 2.472 179.049 176.600 -0.038 0.000 1.051 98 K CA 0.683 56.957 56.287 -0.022 0.000 0.941 98 K CB -0.211 32.271 32.500 -0.031 0.000 0.719 98 K HN 0.336 nan 8.250 nan 0.000 0.440 99 I N 1.135 121.657 120.570 -0.081 0.000 2.208 99 I HA -0.325 3.846 4.170 0.001 0.000 0.245 99 I C 2.484 178.593 176.117 -0.013 0.000 1.097 99 I CA 1.424 62.631 61.300 -0.155 0.000 1.363 99 I CB -0.271 37.431 38.000 -0.497 0.000 1.051 99 I HN 0.195 nan 8.210 nan 0.000 0.413 100 M N -0.377 119.253 119.600 0.051 0.000 2.175 100 M HA -0.154 4.327 4.480 0.001 0.000 0.264 100 M C 2.502 178.880 176.300 0.130 0.000 1.063 100 M CA 1.540 56.955 55.300 0.191 0.000 1.119 100 M CB -0.494 32.214 32.600 0.181 0.000 1.377 100 M HN 0.146 nan 8.290 nan 0.000 0.415 101 R N 0.583 121.120 120.500 0.062 0.000 2.080 101 R HA -0.179 4.162 4.340 0.001 0.000 0.236 101 R C 2.289 178.587 176.300 -0.003 0.000 1.137 101 R CA 1.630 57.746 56.100 0.027 0.000 0.943 101 R CB -0.378 29.925 30.300 0.005 0.000 0.846 101 R HN 0.306 nan 8.270 nan 0.000 0.431 102 K N -0.082 120.290 120.400 -0.048 0.000 2.113 102 K HA -0.177 4.144 4.320 0.001 0.000 0.208 102 K C 1.207 177.626 176.600 -0.302 0.000 1.047 102 K CA 1.499 57.672 56.287 -0.190 0.000 0.928 102 K CB 0.001 32.342 32.500 -0.266 0.000 0.716 102 K HN 0.416 nan 8.250 nan 0.000 0.446 103 H N -0.171 118.915 119.070 0.027 0.000 2.529 103 H HA 0.135 4.692 4.556 0.002 0.000 0.277 103 H C -0.307 175.062 175.328 0.069 0.000 1.004 103 H CA 0.226 56.319 56.048 0.074 0.000 1.167 103 H CB 0.027 29.894 29.762 0.175 0.000 1.445 103 H HN 0.349 nan 8.280 nan 0.000 0.554 104 N N 1.044 119.807 118.700 0.106 0.000 2.740 104 N HA -0.149 4.592 4.740 0.001 0.000 0.248 104 N C -0.658 174.909 175.510 0.096 0.000 1.062 104 N CA -0.152 52.946 53.050 0.081 0.000 0.704 104 N CB -0.711 37.813 38.487 0.061 0.000 0.968 104 N HN 0.220 nan 8.380 nan 0.000 0.547 105 I N 1.574 122.203 120.570 0.097 0.000 2.505 105 I HA 0.028 4.198 4.170 0.001 0.000 0.287 105 I C 1.025 177.182 176.117 0.067 0.000 1.104 105 I CA 0.616 61.930 61.300 0.023 0.000 1.387 105 I CB 0.127 38.095 38.000 -0.053 0.000 1.404 105 I HN 0.149 nan 8.210 nan 0.000 0.528 106 E N 4.776 125.060 120.200 0.139 0.000 2.283 106 E HA 0.691 5.042 4.350 0.001 0.000 0.278 106 E C -0.384 176.350 176.600 0.225 0.000 1.027 106 E CA -0.448 56.041 56.400 0.148 0.000 0.843 106 E CB 1.762 31.538 29.700 0.127 0.000 1.062 106 E HN 0.776 nan 8.360 nan 0.000 0.401 107 A N 2.861 125.762 122.820 0.136 0.000 2.581 107 A HA 0.727 5.048 4.320 0.001 0.000 0.290 107 A C -1.222 176.404 177.584 0.070 0.000 1.119 107 A CA -0.959 51.156 52.037 0.129 0.000 0.670 107 A CB 1.524 20.594 19.000 0.116 0.000 1.280 107 A HN 0.705 nan 8.150 nan 0.000 0.425 108 R N -0.213 120.323 120.500 0.059 0.000 2.855 108 R HA 0.860 5.201 4.340 0.001 0.000 0.266 108 R C -1.026 175.296 176.300 0.037 0.000 1.034 108 R CA -0.934 55.185 56.100 0.032 0.000 0.944 108 R CB 1.582 31.894 30.300 0.019 0.000 1.219 108 R HN 0.625 nan 8.270 nan 0.000 0.474 109 R N 0.220 120.726 120.500 0.010 0.000 2.637 109 R HA 0.303 4.644 4.340 0.001 0.000 0.291 109 R C -1.010 175.300 176.300 0.016 0.000 0.963 109 R CA -0.692 55.416 56.100 0.013 0.000 0.901 109 R CB 2.196 32.437 30.300 -0.099 0.000 1.160 109 R HN 0.606 nan 8.270 nan 0.000 0.457 110 E N 3.782 124.016 120.200 0.056 0.000 2.185 110 E HA 0.255 4.606 4.350 0.001 0.000 0.261 110 E C -0.358 176.281 176.600 0.066 0.000 0.879 110 E CA -0.691 55.734 56.400 0.043 0.000 0.756 110 E CB 1.738 31.462 29.700 0.039 0.000 1.152 110 E HN 0.282 nan 8.360 nan 0.000 0.416 111 I N 2.983 123.575 120.570 0.036 0.000 2.529 111 I HA 0.111 4.282 4.170 0.001 0.000 0.284 111 I C 1.448 177.584 176.117 0.033 0.000 1.082 111 I CA 0.413 61.735 61.300 0.037 0.000 1.406 111 I CB 0.573 38.579 38.000 0.010 0.000 1.405 111 I HN 0.546 nan 8.210 nan 0.000 0.548 112 R N 3.997 124.493 120.500 -0.006 0.000 2.164 112 R HA 0.127 4.468 4.340 0.001 0.000 0.198 112 R C -0.655 175.767 176.300 0.202 0.000 1.028 112 R CA 0.403 56.533 56.100 0.051 0.000 1.083 112 R CB 0.503 30.799 30.300 -0.006 0.000 1.026 112 R HN 0.780 nan 8.270 nan 0.000 0.514 113 W N -1.168 120.155 121.300 0.037 0.000 3.167 113 W HA 0.642 5.301 4.660 -0.001 0.000 0.324 113 W C -1.387 175.152 176.519 0.033 0.000 1.230 113 W CA -1.136 56.224 57.345 0.026 0.000 1.184 113 W CB 1.087 30.553 29.460 0.010 0.000 1.414 113 W HN -0.282 nan 8.180 nan 0.000 0.551 114 S N 2.237 118.117 115.700 0.301 0.000 2.720 114 S HA 0.758 5.229 4.470 0.001 0.000 0.278 114 S C -1.067 173.672 174.600 0.232 0.000 1.172 114 S CA -0.854 57.481 58.200 0.225 0.000 1.019 114 S CB 0.326 63.594 63.200 0.114 0.000 1.049 114 S HN 0.828 nan 8.310 nan 0.000 0.483 115 R N 1.399 122.051 120.500 0.253 0.000 2.692 115 R HA 0.723 5.063 4.340 0.001 0.000 0.269 115 R C -1.858 174.523 176.300 0.135 0.000 1.030 115 R CA -1.036 55.163 56.100 0.165 0.000 0.882 115 R CB 0.685 31.063 30.300 0.130 0.000 1.250 115 R HN 0.263 nan 8.270 nan 0.000 0.465 116 V N 1.746 121.712 119.914 0.086 0.000 2.465 116 V HA 0.359 4.479 4.120 0.001 0.000 0.279 116 V C 0.005 176.134 176.094 0.058 0.000 1.045 116 V CA -0.138 62.203 62.300 0.067 0.000 0.938 116 V CB 0.830 32.673 31.823 0.033 0.000 0.986 116 V HN 0.916 nan 8.190 nan 0.000 0.467 117 E N 2.849 123.093 120.200 0.072 0.000 2.429 117 E HA 0.704 5.055 4.350 0.001 0.000 0.276 117 E C -0.584 176.053 176.600 0.062 0.000 0.953 117 E CA -0.991 55.444 56.400 0.058 0.000 0.787 117 E CB 2.271 32.012 29.700 0.068 0.000 1.307 117 E HN 0.489 nan 8.360 nan 0.000 0.458 118 E N -0.858 119.366 120.200 0.041 0.000 2.936 118 E HA -0.096 4.255 4.350 0.001 0.000 0.328 118 E C -1.393 175.224 176.600 0.028 0.000 0.912 118 E CA 0.456 56.872 56.400 0.026 0.000 1.060 118 E CB -1.246 28.465 29.700 0.020 0.000 1.475 118 E HN 0.724 nan 8.360 nan 0.000 0.395 119 A N 1.740 124.575 122.820 0.025 0.000 2.409 119 A HA 0.402 4.723 4.320 0.001 0.000 0.267 119 A C 0.349 177.921 177.584 -0.019 0.000 1.127 119 A CA 0.076 52.113 52.037 0.000 0.000 0.795 119 A CB 0.332 19.325 19.000 -0.012 0.000 1.061 119 A HN 0.388 nan 8.150 nan 0.000 0.502 120 D N 1.934 122.315 120.400 -0.033 0.000 2.354 120 D HA -0.022 4.619 4.640 0.001 0.000 0.238 120 D C 1.030 177.308 176.300 -0.037 0.000 1.250 120 D CA -0.494 53.488 54.000 -0.031 0.000 0.911 120 D CB 0.315 41.097 40.800 -0.030 0.000 1.163 120 D HN 0.280 nan 8.370 nan 0.000 0.456 121 L N 0.931 122.138 121.223 -0.028 0.000 2.042 121 L HA -0.087 4.254 4.340 0.001 0.000 0.210 121 L C 2.259 179.109 176.870 -0.032 0.000 1.076 121 L CA 2.579 57.404 54.840 -0.026 0.000 0.749 121 L CB -1.100 40.948 42.059 -0.018 0.000 0.893 121 L HN 0.594 nan 8.230 nan 0.000 0.432 122 A N -0.810 121.990 122.820 -0.034 0.000 1.898 122 A HA -0.173 4.148 4.320 0.001 0.000 0.216 122 A C 2.223 179.776 177.584 -0.052 0.000 1.181 122 A CA 1.833 53.849 52.037 -0.034 0.000 0.620 122 A CB -0.939 18.045 19.000 -0.027 0.000 0.819 122 A HN 0.483 nan 8.150 nan 0.000 0.442 123 L N -0.321 120.851 121.223 -0.085 0.000 2.056 123 L HA 0.027 4.368 4.340 0.001 0.000 0.207 123 L C 2.667 179.481 176.870 -0.094 0.000 1.078 123 L CA 2.013 56.775 54.840 -0.130 0.000 0.749 123 L CB -0.844 41.068 42.059 -0.245 0.000 0.901 123 L HN 0.337 nan 8.230 nan 0.000 0.433 124 A N -0.323 122.456 122.820 -0.069 0.000 1.873 124 A HA -0.274 4.047 4.320 0.001 0.000 0.218 124 A C 2.346 179.902 177.584 -0.047 0.000 1.193 124 A CA 2.212 54.220 52.037 -0.049 0.000 0.629 124 A CB -0.615 18.364 19.000 -0.034 0.000 0.826 124 A HN 0.501 nan 8.150 nan 0.000 0.447 125 K N -0.830 119.546 120.400 -0.041 0.000 2.103 125 K HA -0.187 4.134 4.320 0.001 0.000 0.207 125 K C 2.114 178.689 176.600 -0.042 0.000 1.048 125 K CA 1.481 57.746 56.287 -0.036 0.000 0.930 125 K CB -0.159 32.326 32.500 -0.025 0.000 0.716 125 K HN 0.703 nan 8.250 nan 0.000 0.444 126 E N 0.855 121.029 120.200 -0.042 0.000 2.150 126 E HA -0.138 4.213 4.350 0.001 0.000 0.193 126 E C 1.804 178.346 176.600 -0.098 0.000 0.985 126 E CA 0.728 57.105 56.400 -0.037 0.000 0.814 126 E CB 0.148 29.848 29.700 0.001 0.000 0.752 126 E HN 0.243 nan 8.360 nan 0.000 0.466 127 L N -0.962 120.203 121.223 -0.098 0.000 2.375 127 L HA 0.198 4.539 4.340 0.001 0.000 0.215 127 L C 1.252 178.048 176.870 -0.122 0.000 1.108 127 L CA 0.402 55.165 54.840 -0.128 0.000 0.830 127 L CB 0.246 42.256 42.059 -0.081 0.000 0.959 127 L HN 0.270 nan 8.230 nan 0.000 0.457 128 G N 2.123 110.870 108.800 -0.089 0.000 2.291 128 G HA2 -0.251 3.710 3.960 0.001 0.000 0.271 128 G HA3 -0.251 3.710 3.960 0.001 0.000 0.271 128 G C -0.032 174.828 174.900 -0.067 0.000 1.099 128 G CA 0.311 45.366 45.100 -0.076 0.000 0.919 128 G HN 0.446 nan 8.290 nan 0.000 0.496 129 I N -3.086 117.452 120.570 -0.053 0.000 2.433 129 I HA 0.853 5.024 4.170 0.001 0.000 0.292 129 I C 0.952 177.053 176.117 -0.026 0.000 1.001 129 I CA -0.787 60.489 61.300 -0.041 0.000 1.119 129 I CB 1.697 39.679 38.000 -0.030 0.000 1.289 129 I HN 0.120 nan 8.210 nan 0.000 0.438 130 A N 4.064 126.871 122.820 -0.021 0.000 1.832 130 A HA -0.084 4.237 4.320 0.001 0.000 0.214 130 A C 0.958 178.539 177.584 -0.005 0.000 1.204 130 A CA 1.204 53.233 52.037 -0.012 0.000 0.606 130 A CB -0.468 18.526 19.000 -0.010 0.000 0.849 130 A HN 0.875 nan 8.150 nan 0.000 0.445 131 D N -0.585 119.816 120.400 0.001 0.000 2.348 131 D HA 0.207 4.848 4.640 0.001 0.000 0.253 131 D C 0.869 177.174 176.300 0.009 0.000 1.161 131 D CA -0.015 53.990 54.000 0.008 0.000 0.876 131 D CB 0.580 41.391 40.800 0.017 0.000 1.160 131 D HN 0.240 nan 8.370 nan 0.000 0.459 132 R N 2.585 123.090 120.500 0.008 0.000 2.280 132 R HA 0.142 4.482 4.340 0.001 0.000 0.195 132 R C 0.523 176.836 176.300 0.021 0.000 0.935 132 R CA -0.205 55.900 56.100 0.008 0.000 1.033 132 R CB 0.279 30.579 30.300 0.001 0.000 0.964 132 R HN 0.283 nan 8.270 nan 0.000 0.489 133 R N 1.545 122.058 120.500 0.022 0.000 2.538 133 R HA 0.027 4.368 4.340 0.001 0.000 0.282 133 R C -0.043 176.290 176.300 0.055 0.000 1.009 133 R CA 0.238 56.355 56.100 0.027 0.000 1.063 133 R CB 0.571 30.872 30.300 0.001 0.000 0.945 133 R HN -0.045 nan 8.270 nan 0.000 0.414 134 V N 0.876 120.845 119.914 0.092 0.000 2.962 134 V HA 0.542 4.663 4.120 0.001 0.000 0.313 134 V C -0.055 176.140 176.094 0.167 0.000 1.099 134 V CA -1.194 61.202 62.300 0.161 0.000 0.971 134 V CB 1.982 33.945 31.823 0.235 0.000 1.028 134 V HN 0.553 nan 8.190 nan 0.000 0.430 135 I N 3.076 123.774 120.570 0.213 0.000 2.371 135 I HA 0.448 4.619 4.170 0.001 0.000 0.290 135 I C 0.523 176.739 176.117 0.165 0.000 1.028 135 I CA 0.464 61.898 61.300 0.225 0.000 1.345 135 I CB 1.493 39.701 38.000 0.348 0.000 1.407 135 I HN 0.821 nan 8.210 nan 0.000 0.501 136 S N 7.013 122.803 115.700 0.151 0.000 2.478 136 S HA 0.734 5.204 4.470 0.001 0.000 0.312 136 S C -0.602 174.093 174.600 0.159 0.000 1.094 136 S CA -0.815 57.410 58.200 0.041 0.000 1.081 136 S CB 0.576 63.897 63.200 0.201 0.000 1.007 136 S HN 0.650 nan 8.310 nan 0.000 0.475 137 R N 3.076 123.479 120.500 -0.161 0.000 2.808 137 R HA 0.631 4.972 4.340 0.001 0.000 0.272 137 R C -1.105 174.713 176.300 -0.803 0.000 0.995 137 R CA -1.096 54.792 56.100 -0.353 0.000 0.917 137 R CB 1.022 31.287 30.300 -0.058 0.000 1.217 137 R HN 0.492 nan 8.270 nan 0.000 0.471 138 N N 1.177 119.194 118.700 -1.138 0.000 2.336 138 N HA 0.312 5.053 4.740 0.001 0.000 0.290 138 N C -1.725 173.482 175.510 -0.505 0.000 1.058 138 N CA -0.497 51.902 53.050 -1.085 0.000 0.865 138 N CB 2.074 39.342 38.487 -2.031 0.000 1.581 138 N HN 0.703 nan 8.380 nan 0.000 0.480 139 Y N 0.504 120.592 120.300 -0.352 0.000 2.588 139 Y HA 0.575 5.127 4.550 0.003 0.000 0.343 139 Y C -1.208 174.619 175.900 -0.122 0.000 1.065 139 Y CA -1.142 56.839 58.100 -0.199 0.000 1.038 139 Y CB 0.791 39.169 38.460 -0.136 0.000 1.297 139 Y HN 0.214 nan 8.280 nan 0.000 0.467 140 N N 1.738 120.492 118.700 0.089 0.000 2.443 140 N HA 0.454 5.195 4.740 0.001 0.000 0.295 140 N C -1.066 174.553 175.510 0.181 0.000 1.076 140 N CA -0.502 52.586 53.050 0.062 0.000 0.919 140 N CB 2.009 40.516 38.487 0.033 0.000 1.176 140 N HN 0.712 nan 8.380 nan 0.000 0.487 141 I N 2.753 123.409 120.570 0.142 0.000 2.325 141 I HA 0.271 4.442 4.170 0.001 0.000 0.291 141 I C -0.036 176.137 176.117 0.094 0.000 1.019 141 I CA -0.482 60.906 61.300 0.147 0.000 1.302 141 I CB 0.800 38.888 38.000 0.146 0.000 1.401 141 I HN 0.176 nan 8.210 nan 0.000 0.485 142 I N 6.219 126.843 120.570 0.091 0.000 2.354 142 I HA 0.320 4.491 4.170 0.001 0.000 0.292 142 I C -0.476 175.711 176.117 0.116 0.000 0.989 142 I CA -0.418 60.927 61.300 0.074 0.000 1.188 142 I CB 1.162 39.188 38.000 0.044 0.000 1.342 142 I HN 0.598 nan 8.210 nan 0.000 0.457 143 H N 6.099 125.157 119.070 -0.019 0.000 2.759 143 H HA 0.450 5.006 4.556 0.001 0.000 0.354 143 H C -0.158 175.149 175.328 -0.036 0.000 1.074 143 H CA -0.508 55.522 56.048 -0.030 0.000 1.226 143 H CB 1.217 30.946 29.762 -0.055 0.000 1.648 143 H HN 0.510 nan 8.280 nan 0.000 0.529 144 R N 3.483 123.643 120.500 -0.567 0.000 3.516 144 R HA -0.212 4.129 4.340 0.001 0.000 0.271 144 R C 0.822 177.015 176.300 -0.178 0.000 1.098 144 R CA 1.064 56.922 56.100 -0.403 0.000 0.732 144 R CB -1.899 28.125 30.300 -0.460 0.000 1.152 144 R HN 1.273 nan 8.270 nan 0.000 0.455 145 G N -0.575 108.157 108.800 -0.113 0.000 2.184 145 G HA2 -0.370 3.591 3.960 0.001 0.000 0.264 145 G HA3 -0.370 3.591 3.960 0.001 0.000 0.264 145 G C 0.108 174.986 174.900 -0.037 0.000 0.975 145 G CA 1.151 46.216 45.100 -0.058 0.000 0.642 145 G HN 0.421 nan 8.290 nan 0.000 0.536 146 K N -0.590 119.789 120.400 -0.035 0.000 2.350 146 K HA 0.640 4.961 4.320 0.001 0.000 0.241 146 K C 0.119 176.725 176.600 0.010 0.000 0.994 146 K CA -1.023 55.256 56.287 -0.013 0.000 0.839 146 K CB 2.602 35.090 32.500 -0.020 0.000 1.244 146 K HN -0.000 nan 8.250 nan 0.000 0.443 147 V N 3.730 123.649 119.914 0.008 0.000 2.421 147 V HA -0.056 4.065 4.120 0.001 0.000 0.271 147 V C 1.044 177.147 176.094 0.015 0.000 1.031 147 V CA 0.221 62.531 62.300 0.016 0.000 1.032 147 V CB 0.373 32.200 31.823 0.007 0.000 1.009 147 V HN 0.645 nan 8.190 nan 0.000 0.477 148 L N 6.965 128.201 121.223 0.023 0.000 2.102 148 L HA 0.330 4.671 4.340 0.001 0.000 0.202 148 L C 0.590 177.460 176.870 -0.000 0.000 1.076 148 L CA 1.845 56.677 54.840 -0.013 0.000 0.761 148 L CB 0.210 42.248 42.059 -0.035 0.000 0.921 148 L HN 0.530 nan 8.230 nan 0.000 0.444 149 I N -0.404 120.180 120.570 0.024 0.000 2.752 149 I HA 0.244 4.415 4.170 0.001 0.000 0.295 149 I C -1.016 175.103 176.117 0.002 0.000 1.219 149 I CA -0.666 60.653 61.300 0.032 0.000 1.030 149 I CB 1.730 39.750 38.000 0.034 0.000 1.259 149 I HN 0.008 nan 8.210 nan 0.000 0.423 150 N N 6.088 124.800 118.700 0.020 0.000 2.400 150 N HA 0.615 5.356 4.740 0.001 0.000 0.288 150 N C -1.631 173.811 175.510 -0.113 0.000 1.024 150 N CA -0.336 52.683 53.050 -0.052 0.000 0.894 150 N CB 1.840 40.334 38.487 0.011 0.000 1.173 150 N HN 0.570 nan 8.380 nan 0.000 0.487 151 I N 2.017 122.341 120.570 -0.409 0.000 2.466 151 I HA 0.194 4.365 4.170 0.001 0.000 0.289 151 I C -0.241 175.549 176.117 -0.544 0.000 1.026 151 I CA -0.535 60.465 61.300 -0.500 0.000 1.078 151 I CB 2.205 39.767 38.000 -0.731 0.000 1.249 151 I HN 0.335 nan 8.210 nan 0.000 0.429 152 T N 5.167 119.521 114.554 -0.333 0.000 2.824 152 T HA 0.491 4.842 4.350 0.001 0.000 0.280 152 T C -0.582 173.894 174.700 -0.374 0.000 0.995 152 T CA -0.694 61.182 62.100 -0.374 0.000 1.009 152 T CB 1.361 70.134 68.868 -0.159 0.000 0.955 152 T HN 0.476 nan 8.240 nan 0.000 0.452 153 E N 1.338 121.217 120.200 -0.534 0.000 2.275 153 E HA 0.469 4.820 4.350 0.001 0.000 0.270 153 E C -1.436 174.623 176.600 -0.902 0.000 0.882 153 E CA -0.623 55.428 56.400 -0.582 0.000 0.758 153 E CB 1.807 31.196 29.700 -0.517 0.000 1.195 153 E HN 0.441 nan 8.360 nan 0.000 0.419 154 F N 2.347 122.013 119.950 -0.474 0.000 2.449 154 F HA 0.475 5.005 4.527 0.004 0.000 0.342 154 F C -0.667 174.881 175.800 -0.420 0.000 1.127 154 F CA -0.783 57.012 58.000 -0.342 0.000 0.975 154 F CB 0.815 39.770 39.000 -0.076 0.000 1.146 154 F HN 0.314 nan 8.300 nan 0.000 0.444 155 F N 4.079 124.195 119.950 0.276 0.000 2.449 155 F HA 0.449 4.978 4.527 0.004 0.000 0.342 155 F C -2.401 173.562 175.800 0.272 0.000 1.127 155 F CA -3.387 54.778 58.000 0.274 0.000 0.975 155 F CB 1.158 40.221 39.000 0.105 0.000 1.146 155 F HN 0.186 nan 8.300 nan 0.000 0.444 156 P HA 0.112 nan 4.420 nan 0.000 0.270 156 P C 0.480 177.998 177.300 0.362 0.000 1.242 156 P CA 0.030 63.294 63.100 0.274 0.000 0.768 156 P CB 0.908 32.683 31.700 0.126 0.000 0.820 157 M N 1.937 121.678 119.600 0.235 0.000 2.279 157 M HA -0.184 4.297 4.480 0.001 0.000 0.264 157 M C 2.037 178.559 176.300 0.370 0.000 1.062 157 M CA 1.744 57.166 55.300 0.204 0.000 1.099 157 M CB -0.540 31.931 32.600 -0.216 0.000 1.394 157 M HN 0.433 nan 8.290 nan 0.000 0.426 158 E N 0.726 121.042 120.200 0.193 0.000 2.160 158 E HA -0.208 4.143 4.350 0.001 0.000 0.195 158 E C 1.765 178.407 176.600 0.070 0.000 0.991 158 E CA 1.045 57.513 56.400 0.114 0.000 0.810 158 E CB 0.178 29.897 29.700 0.031 0.000 0.742 158 E HN 0.414 nan 8.360 nan 0.000 0.466 159 R N -0.655 119.849 120.500 0.006 0.000 2.297 159 R HA 0.113 4.454 4.340 0.001 0.000 0.197 159 R C -0.036 176.097 176.300 -0.277 0.000 0.943 159 R CA 0.224 56.133 56.100 -0.318 0.000 1.038 159 R CB 0.248 30.009 30.300 -0.899 0.000 0.957 159 R HN 0.091 nan 8.270 nan 0.000 0.484 160 F N 0.000 120.053 119.950 0.172 0.000 2.286 160 F HA 0.000 4.527 4.527 0.000 0.000 0.279 160 F CA 0.000 58.054 58.000 0.091 0.000 1.383 160 F CB 0.000 39.036 39.000 0.060 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574