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 2ivq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV 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 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.825 125.400 120.570 0.008 0.000 2.775 2 I HA 0.112 4.284 4.170 0.003 0.000 0.290 2 I C -0.706 175.416 176.117 0.008 0.000 1.203 2 I CA 0.713 62.019 61.300 0.010 0.000 1.433 2 I CB 0.252 38.259 38.000 0.010 0.000 1.354 2 I HN 0.608 nan 8.210 nan 0.000 0.579 3 Q N 6.227 126.032 119.800 0.008 0.000 2.347 3 Q HA 0.459 4.801 4.340 0.003 0.000 0.271 3 Q C -1.053 174.951 176.000 0.006 0.000 1.064 3 Q CA -0.718 55.089 55.803 0.006 0.000 0.800 3 Q CB 2.172 30.914 28.738 0.006 0.000 1.304 3 Q HN 0.747 nan 8.270 nan 0.000 0.438 4 S N 1.082 116.784 115.700 0.003 0.000 2.570 4 S HA 0.649 5.121 4.470 0.003 0.000 0.286 4 S C -0.428 174.171 174.600 -0.002 0.000 1.099 4 S CA -0.862 57.339 58.200 0.001 0.000 0.913 4 S CB 2.401 65.601 63.200 0.001 0.000 1.085 4 S HN 0.359 nan 8.310 nan 0.000 0.480 5 Q N 0.835 120.633 119.800 -0.004 0.000 2.193 5 Q HA 0.526 4.867 4.340 0.003 0.000 0.246 5 Q C 0.585 176.581 176.000 -0.007 0.000 0.959 5 Q CA -0.535 55.264 55.803 -0.006 0.000 0.904 5 Q CB 1.695 30.428 28.738 -0.008 0.000 1.238 5 Q HN 0.945 nan 8.270 nan 0.000 0.469 6 I N -2.627 117.939 120.570 -0.007 0.000 4.442 6 I HA 0.377 4.549 4.170 0.003 0.000 0.331 6 I C -0.089 176.023 176.117 -0.008 0.000 1.364 6 I CA -0.232 61.063 61.300 -0.007 0.000 1.207 6 I CB 0.791 38.787 38.000 -0.006 0.000 1.298 6 I HN 0.235 nan 8.210 nan 0.000 0.463 7 N N 2.264 120.959 118.700 -0.008 0.000 2.549 7 N HA 0.277 5.018 4.740 0.003 0.000 0.281 7 N C 0.869 176.373 175.510 -0.010 0.000 1.084 7 N CA -0.733 52.312 53.050 -0.008 0.000 0.862 7 N CB 1.402 39.885 38.487 -0.006 0.000 1.333 7 N HN 0.321 nan 8.380 nan 0.000 0.523 8 R N 2.500 122.993 120.500 -0.012 0.000 2.159 8 R HA -0.061 4.281 4.340 0.003 0.000 0.237 8 R C 0.299 176.591 176.300 -0.012 0.000 1.131 8 R CA 1.064 57.155 56.100 -0.014 0.000 0.982 8 R CB -0.276 30.014 30.300 -0.017 0.000 0.868 8 R HN 0.314 nan 8.270 nan 0.000 0.453 9 N N 1.048 119.742 118.700 -0.009 0.000 2.381 9 N HA -0.057 4.685 4.740 0.003 0.000 0.182 9 N C 1.703 177.210 175.510 -0.005 0.000 1.025 9 N CA 1.057 54.103 53.050 -0.007 0.000 0.888 9 N CB -0.086 38.398 38.487 -0.006 0.000 0.965 9 N HN 0.359 nan 8.380 nan 0.000 0.438 10 I N 0.588 121.154 120.570 -0.006 0.000 2.233 10 I HA -0.159 4.013 4.170 0.003 0.000 0.243 10 I C 2.151 178.265 176.117 -0.004 0.000 1.093 10 I CA 0.845 62.143 61.300 -0.004 0.000 1.380 10 I CB 0.005 38.003 38.000 -0.004 0.000 1.067 10 I HN 0.002 nan 8.210 nan 0.000 0.413 11 R N 0.513 121.009 120.500 -0.008 0.000 2.193 11 R HA 0.054 4.395 4.340 0.003 0.000 0.213 11 R C 2.161 178.456 176.300 -0.008 0.000 1.055 11 R CA 0.840 56.935 56.100 -0.009 0.000 0.995 11 R CB -0.353 29.937 30.300 -0.016 0.000 0.893 11 R HN 0.406 nan 8.270 nan 0.000 0.459 12 L N 0.391 121.609 121.223 -0.008 0.000 2.131 12 L HA -0.123 4.219 4.340 0.003 0.000 0.206 12 L C 1.719 178.590 176.870 0.001 0.000 1.087 12 L CA 1.000 55.837 54.840 -0.005 0.000 0.767 12 L CB -0.411 41.644 42.059 -0.007 0.000 0.917 12 L HN 0.009 nan 8.230 nan 0.000 0.441 13 D N 0.364 120.764 120.400 0.000 0.000 2.104 13 D HA -0.206 4.436 4.640 0.003 0.000 0.194 13 D C 2.046 178.349 176.300 0.005 0.000 0.994 13 D CA 1.191 55.193 54.000 0.003 0.000 0.830 13 D CB -0.161 40.640 40.800 0.001 0.000 0.959 13 D HN 0.118 nan 8.370 nan 0.000 0.452 14 L N 0.875 122.100 121.223 0.004 0.000 2.046 14 L HA -0.062 4.280 4.340 0.003 0.000 0.208 14 L C 2.103 178.980 176.870 0.012 0.000 1.077 14 L CA 1.852 56.696 54.840 0.007 0.000 0.747 14 L CB -0.922 41.140 42.059 0.004 0.000 0.896 14 L HN -0.017 nan 8.230 nan 0.000 0.432 15 A N -0.468 122.360 122.820 0.013 0.000 1.892 15 A HA -0.267 4.054 4.320 0.003 0.000 0.218 15 A C 2.007 179.611 177.584 0.033 0.000 1.188 15 A CA 2.100 54.152 52.037 0.026 0.000 0.631 15 A CB -0.995 18.016 19.000 0.019 0.000 0.822 15 A HN 0.579 nan 8.150 nan 0.000 0.447 16 D N 0.057 120.471 120.400 0.023 0.000 2.123 16 D HA -0.093 4.548 4.640 0.003 0.000 0.196 16 D C 2.246 178.557 176.300 0.018 0.000 0.992 16 D CA 1.597 55.611 54.000 0.023 0.000 0.833 16 D CB -0.567 40.242 40.800 0.015 0.000 0.954 16 D HN 0.454 nan 8.370 nan 0.000 0.455 17 A N 0.899 123.727 122.820 0.013 0.000 1.908 17 A HA -0.158 4.163 4.320 0.003 0.000 0.218 17 A C 2.415 180.004 177.584 0.008 0.000 1.181 17 A CA 0.981 53.023 52.037 0.009 0.000 0.627 17 A CB -0.777 18.227 19.000 0.007 0.000 0.818 17 A HN 0.191 nan 8.150 nan 0.000 0.445 18 I N -0.333 120.246 120.570 0.015 0.000 2.226 18 I HA -0.264 3.908 4.170 0.003 0.000 0.245 18 I C 2.275 178.397 176.117 0.008 0.000 1.100 18 I CA 1.185 62.495 61.300 0.016 0.000 1.374 18 I CB -0.269 37.752 38.000 0.035 0.000 1.057 18 I HN 0.299 nan 8.210 nan 0.000 0.413 19 L N -0.348 120.890 121.223 0.025 0.000 2.201 19 L HA -0.192 4.150 4.340 0.003 0.000 0.212 19 L C 2.459 179.325 176.870 -0.007 0.000 1.105 19 L CA 0.648 55.499 54.840 0.019 0.000 0.775 19 L CB -0.409 41.686 42.059 0.059 0.000 0.913 19 L HN 0.289 nan 8.230 nan 0.000 0.440 20 L N -0.782 120.439 121.223 -0.002 0.000 2.044 20 L HA -0.152 4.190 4.340 0.003 0.000 0.205 20 L C 2.763 179.622 176.870 -0.019 0.000 1.075 20 L CA 1.807 56.642 54.840 -0.008 0.000 0.747 20 L CB -0.502 41.556 42.059 -0.002 0.000 0.903 20 L HN 0.148 nan 8.230 nan 0.000 0.435 21 S N -0.566 115.123 115.700 -0.018 0.000 2.359 21 S HA -0.321 4.151 4.470 0.003 0.000 0.224 21 S C 2.242 176.817 174.600 -0.042 0.000 1.035 21 S CA 1.951 60.136 58.200 -0.024 0.000 1.018 21 S CB -0.410 62.779 63.200 -0.018 0.000 0.876 21 S HN 0.501 nan 8.310 nan 0.000 0.448 22 K N 0.378 120.741 120.400 -0.062 0.000 2.074 22 K HA -0.133 4.188 4.320 0.003 0.000 0.209 22 K C 2.089 178.630 176.600 -0.098 0.000 1.048 22 K CA 1.509 57.731 56.287 -0.108 0.000 0.926 22 K CB -0.513 31.877 32.500 -0.184 0.000 0.713 22 K HN 0.451 nan 8.250 nan 0.000 0.444 23 A N 0.781 123.559 122.820 -0.071 0.000 1.930 23 A HA -0.067 4.255 4.320 0.003 0.000 0.215 23 A C 1.819 179.379 177.584 -0.040 0.000 1.176 23 A CA 1.151 53.155 52.037 -0.056 0.000 0.632 23 A CB -0.214 18.765 19.000 -0.035 0.000 0.819 23 A HN 0.268 nan 8.150 nan 0.000 0.445 24 K N 0.151 120.531 120.400 -0.033 0.000 2.063 24 K HA -0.141 4.181 4.320 0.003 0.000 0.208 24 K C 1.565 178.148 176.600 -0.028 0.000 1.048 24 K CA 1.756 58.028 56.287 -0.025 0.000 0.928 24 K CB -0.139 32.349 32.500 -0.020 0.000 0.713 24 K HN 0.386 nan 8.250 nan 0.000 0.442 25 K N 0.373 120.751 120.400 -0.036 0.000 2.444 25 K HA -0.043 4.279 4.320 0.003 0.000 0.193 25 K C -0.178 176.396 176.600 -0.043 0.000 1.024 25 K CA 0.341 56.607 56.287 -0.036 0.000 1.077 25 K CB 0.276 32.753 32.500 -0.039 0.000 0.833 25 K HN 0.059 nan 8.250 nan 0.000 0.517 26 D N 1.127 121.496 120.400 -0.051 0.000 2.723 26 D HA -0.161 4.481 4.640 0.003 0.000 0.236 26 D C -1.028 175.231 176.300 -0.067 0.000 1.138 26 D CA 0.504 54.472 54.000 -0.054 0.000 0.676 26 D CB -1.210 39.569 40.800 -0.035 0.000 1.069 26 D HN 0.143 nan 8.370 nan 0.000 0.430 27 L N 0.124 121.288 121.223 -0.098 0.000 2.375 27 L HA 0.467 4.808 4.340 0.003 0.000 0.271 27 L C 1.304 178.063 176.870 -0.186 0.000 1.107 27 L CA -0.540 54.228 54.840 -0.120 0.000 0.806 27 L CB 1.467 43.452 42.059 -0.123 0.000 1.146 27 L HN 0.198 nan 8.230 nan 0.000 0.447 28 S N 0.409 116.021 115.700 -0.147 0.000 2.672 28 S HA 0.379 4.851 4.470 0.003 0.000 0.276 28 S C 0.736 175.219 174.600 -0.194 0.000 1.207 28 S CA -0.571 57.533 58.200 -0.160 0.000 1.002 28 S CB 0.723 63.906 63.200 -0.029 0.000 0.998 28 S HN 0.443 nan 8.310 nan 0.000 0.542 29 F N 0.657 120.613 119.950 0.011 0.000 2.234 29 F HA 0.070 4.599 4.527 0.004 0.000 0.299 29 F C 2.790 178.599 175.800 0.015 0.000 1.087 29 F CA 1.057 59.064 58.000 0.012 0.000 1.340 29 F CB -0.741 38.266 39.000 0.011 0.000 1.031 29 F HN 0.769 nan 8.300 nan 0.000 0.500 30 A N 0.692 123.620 122.820 0.180 0.000 1.883 30 A HA -0.258 4.063 4.320 0.003 0.000 0.217 30 A C 2.206 179.831 177.584 0.069 0.000 1.186 30 A CA 2.085 54.185 52.037 0.106 0.000 0.624 30 A CB -0.869 18.177 19.000 0.077 0.000 0.822 30 A HN 0.554 nan 8.150 nan 0.000 0.444 31 E N -0.263 119.962 120.200 0.041 0.000 2.158 31 E HA -0.066 4.286 4.350 0.003 0.000 0.191 31 E C 1.876 178.490 176.600 0.022 0.000 0.982 31 E CA 0.938 57.350 56.400 0.021 0.000 0.823 31 E CB -0.385 29.316 29.700 0.001 0.000 0.766 31 E HN 0.630 nan 8.360 nan 0.000 0.468 32 I N 1.868 122.453 120.570 0.025 0.000 2.226 32 I HA -0.203 3.969 4.170 0.003 0.000 0.245 32 I C 2.684 178.840 176.117 0.066 0.000 1.100 32 I CA 1.230 62.552 61.300 0.037 0.000 1.374 32 I CB -0.300 37.722 38.000 0.036 0.000 1.057 32 I HN 0.194 nan 8.210 nan 0.000 0.413 33 A N -0.275 122.599 122.820 0.091 0.000 2.014 33 A HA -0.163 4.159 4.320 0.003 0.000 0.218 33 A C 0.977 178.599 177.584 0.063 0.000 1.163 33 A CA 0.503 52.594 52.037 0.091 0.000 0.652 33 A CB -0.608 18.456 19.000 0.107 0.000 0.808 33 A HN 0.383 nan 8.150 nan 0.000 0.449 34 D N -0.982 119.448 120.400 0.050 0.000 2.472 34 D HA 0.354 4.996 4.640 0.003 0.000 0.248 34 D C 1.189 177.506 176.300 0.029 0.000 1.174 34 D CA 1.763 55.784 54.000 0.035 0.000 0.883 34 D CB 0.035 40.852 40.800 0.028 0.000 1.149 34 D HN 0.521 nan 8.370 nan 0.000 0.488 35 G N 2.370 111.185 108.800 0.025 0.000 2.195 35 G HA2 -0.307 3.654 3.960 0.003 0.000 0.224 35 G HA3 -0.307 3.654 3.960 0.003 0.000 0.224 35 G C 1.130 176.043 174.900 0.022 0.000 0.990 35 G CA 0.596 45.708 45.100 0.020 0.000 0.639 35 G HN 0.704 nan 8.290 nan 0.000 0.514 36 T N -1.764 112.809 114.554 0.031 0.000 3.054 36 T HA 0.411 4.763 4.350 0.003 0.000 0.259 36 T C 2.529 177.242 174.700 0.022 0.000 1.092 36 T CA 1.839 63.961 62.100 0.036 0.000 1.121 36 T CB 0.178 69.082 68.868 0.061 0.000 0.912 36 T HN 2.201 nan 8.240 nan 0.000 0.489 37 G N 1.053 109.861 108.800 0.013 0.000 2.179 37 G HA2 -0.195 3.767 3.960 0.003 0.000 0.260 37 G HA3 -0.195 3.767 3.960 0.003 0.000 0.260 37 G C -0.127 174.762 174.900 -0.017 0.000 0.977 37 G CA 0.309 45.406 45.100 -0.005 0.000 0.641 37 G HN 0.632 nan 8.290 nan 0.000 0.533 38 L N 0.294 121.523 121.223 0.009 0.000 2.333 38 L HA 0.826 5.168 4.340 0.003 0.000 0.269 38 L C 0.903 177.804 176.870 0.051 0.000 1.010 38 L CA -0.770 54.074 54.840 0.006 0.000 0.818 38 L CB 1.915 44.014 42.059 0.067 0.000 1.306 38 L HN 0.265 nan 8.230 nan 0.000 0.430 39 A N 0.801 123.651 122.820 0.049 0.000 2.425 39 A HA 0.093 4.415 4.320 0.003 0.000 0.249 39 A C 1.078 178.729 177.584 0.112 0.000 1.084 39 A CA -0.085 51.990 52.037 0.063 0.000 0.781 39 A CB 0.347 19.373 19.000 0.044 0.000 1.019 39 A HN 0.953 nan 8.150 nan 0.000 0.490 40 E N 1.875 122.122 120.200 0.077 0.000 2.118 40 E HA -0.220 4.132 4.350 0.003 0.000 0.195 40 E C 1.994 178.622 176.600 0.046 0.000 0.992 40 E CA 1.431 57.877 56.400 0.077 0.000 0.804 40 E CB -0.136 29.604 29.700 0.066 0.000 0.741 40 E HN 0.822 nan 8.360 nan 0.000 0.458 41 A N 0.497 123.338 122.820 0.035 0.000 1.908 41 A HA -0.195 4.127 4.320 0.003 0.000 0.218 41 A C 1.965 179.568 177.584 0.031 0.000 1.181 41 A CA 1.380 53.420 52.037 0.004 0.000 0.627 41 A CB -0.827 18.178 19.000 0.008 0.000 0.818 41 A HN 0.491 nan 8.150 nan 0.000 0.445 42 F N 0.432 120.367 119.950 -0.025 0.000 2.098 42 F HA -0.108 4.422 4.527 0.004 0.000 0.294 42 F C 2.310 178.106 175.800 -0.007 0.000 1.107 42 F CA 1.929 59.922 58.000 -0.011 0.000 1.234 42 F CB -0.232 38.766 39.000 -0.003 0.000 1.002 42 F HN 0.022 nan 8.300 nan 0.000 0.472 43 V N -0.132 119.882 119.914 0.166 0.000 2.343 43 V HA -0.324 3.798 4.120 0.003 0.000 0.247 43 V C 2.278 178.366 176.094 -0.011 0.000 1.051 43 V CA 2.374 64.728 62.300 0.090 0.000 1.036 43 V CB -1.253 30.658 31.823 0.148 0.000 0.654 43 V HN 0.433 nan 8.190 nan 0.000 0.451 44 T N 0.585 115.116 114.554 -0.039 0.000 2.684 44 T HA -0.193 4.159 4.350 0.003 0.000 0.267 44 T C 2.077 176.667 174.700 -0.183 0.000 1.036 44 T CA 1.725 63.735 62.100 -0.149 0.000 1.148 44 T CB -0.471 68.172 68.868 -0.375 0.000 0.863 44 T HN 0.585 nan 8.240 nan 0.000 0.436 45 A N 1.338 124.030 122.820 -0.215 0.000 1.933 45 A HA 0.174 4.496 4.320 0.003 0.000 0.218 45 A C 2.628 180.073 177.584 -0.231 0.000 1.175 45 A CA 1.792 53.691 52.037 -0.229 0.000 0.628 45 A CB -1.032 17.811 19.000 -0.261 0.000 0.814 45 A HN 0.514 nan 8.150 nan 0.000 0.444 46 A N -0.057 122.592 122.820 -0.285 0.000 1.873 46 A HA -0.037 4.285 4.320 0.003 0.000 0.215 46 A C 2.140 179.666 177.584 -0.097 0.000 1.186 46 A CA 1.422 53.324 52.037 -0.226 0.000 0.616 46 A CB -0.656 18.206 19.000 -0.231 0.000 0.823 46 A HN 0.465 nan 8.150 nan 0.000 0.442 47 L N -0.621 120.575 121.223 -0.045 0.000 2.043 47 L HA -0.183 4.159 4.340 0.003 0.000 0.212 47 L C 1.931 178.806 176.870 0.008 0.000 1.075 47 L CA 1.117 55.969 54.840 0.020 0.000 0.752 47 L CB -0.520 41.606 42.059 0.112 0.000 0.891 47 L HN 0.372 nan 8.230 nan 0.000 0.432 48 L N -0.487 120.718 121.223 -0.030 0.000 2.612 48 L HA 0.163 4.504 4.340 0.003 0.000 0.230 48 L C 1.314 178.153 176.870 -0.052 0.000 1.140 48 L CA 0.464 55.282 54.840 -0.037 0.000 0.896 48 L CB -0.391 41.626 42.059 -0.070 0.000 1.065 48 L HN 0.493 nan 8.230 nan 0.000 0.447 49 G N -0.167 108.597 108.800 -0.060 0.000 2.141 49 G HA2 -0.229 3.733 3.960 0.003 0.000 0.242 49 G HA3 -0.229 3.733 3.960 0.003 0.000 0.242 49 G C 0.724 175.579 174.900 -0.074 0.000 0.982 49 G CA -0.003 45.063 45.100 -0.056 0.000 0.662 49 G HN 0.357 nan 8.290 nan 0.000 0.527 50 Q N -0.836 118.899 119.800 -0.109 0.000 2.217 50 Q HA 0.255 4.596 4.340 0.003 0.000 0.217 50 Q C 0.822 176.725 176.000 -0.161 0.000 0.844 50 Q CA 0.692 56.423 55.803 -0.119 0.000 0.957 50 Q CB 0.825 29.491 28.738 -0.121 0.000 1.127 50 Q HN 0.663 nan 8.270 nan 0.000 0.503 51 Q N -0.510 119.157 119.800 -0.221 0.000 2.501 51 Q HA 0.706 5.048 4.340 0.003 0.000 0.288 51 Q C -1.245 174.651 176.000 -0.173 0.000 1.051 51 Q CA -0.685 54.946 55.803 -0.287 0.000 0.788 51 Q CB 2.046 30.318 28.738 -0.777 0.000 1.469 51 Q HN 0.054 nan 8.270 nan 0.000 0.416 52 A N 1.436 124.220 122.820 -0.059 0.000 2.290 52 A HA 0.666 4.988 4.320 0.003 0.000 0.310 52 A C -0.436 177.209 177.584 0.103 0.000 1.202 52 A CA -0.459 51.593 52.037 0.024 0.000 0.837 52 A CB 0.308 19.345 19.000 0.062 0.000 1.139 52 A HN 0.567 nan 8.150 nan 0.000 0.509 53 L N 3.425 124.698 121.223 0.083 0.000 2.350 53 L HA 0.364 4.705 4.340 0.003 0.000 0.275 53 L C -1.954 174.980 176.870 0.106 0.000 1.099 53 L CA -1.918 53.006 54.840 0.141 0.000 0.808 53 L CB 1.281 43.397 42.059 0.096 0.000 1.149 53 L HN 0.482 nan 8.230 nan 0.000 0.442 54 P HA 0.059 nan 4.420 nan 0.000 0.272 54 P C 0.101 177.430 177.300 0.048 0.000 1.240 54 P CA -0.285 62.852 63.100 0.062 0.000 0.791 54 P CB 0.700 32.427 31.700 0.045 0.000 0.978 55 A N 1.040 123.880 122.820 0.033 0.000 1.933 55 A HA -0.206 4.116 4.320 0.003 0.000 0.218 55 A C 1.695 179.295 177.584 0.026 0.000 1.175 55 A CA 1.943 53.997 52.037 0.027 0.000 0.628 55 A CB -1.251 17.761 19.000 0.019 0.000 0.814 55 A HN 0.475 nan 8.150 nan 0.000 0.444 56 D N -0.142 120.273 120.400 0.025 0.000 2.123 56 D HA 0.022 4.664 4.640 0.003 0.000 0.200 56 D C 2.265 178.582 176.300 0.028 0.000 0.976 56 D CA 1.461 55.474 54.000 0.022 0.000 0.831 56 D CB -0.415 40.395 40.800 0.017 0.000 0.974 56 D HN 0.401 nan 8.370 nan 0.000 0.469 57 A N 1.002 123.845 122.820 0.038 0.000 1.898 57 A HA -0.012 4.309 4.320 0.003 0.000 0.216 57 A C 2.294 179.907 177.584 0.048 0.000 1.181 57 A CA 2.066 54.133 52.037 0.050 0.000 0.620 57 A CB -0.709 18.336 19.000 0.074 0.000 0.819 57 A HN 0.219 nan 8.150 nan 0.000 0.442 58 A N -0.123 122.724 122.820 0.046 0.000 1.908 58 A HA -0.189 4.133 4.320 0.003 0.000 0.218 58 A C 2.253 179.854 177.584 0.028 0.000 1.181 58 A CA 1.613 53.672 52.037 0.037 0.000 0.627 58 A CB -0.474 18.546 19.000 0.033 0.000 0.818 58 A HN 0.549 nan 8.150 nan 0.000 0.445 59 R N -0.801 119.713 120.500 0.024 0.000 2.092 59 R HA 0.005 4.347 4.340 0.003 0.000 0.231 59 R C 2.070 178.381 176.300 0.018 0.000 1.119 59 R CA 1.250 57.361 56.100 0.019 0.000 0.970 59 R CB -0.446 29.863 30.300 0.015 0.000 0.864 59 R HN 0.509 nan 8.270 nan 0.000 0.440 60 L N 0.396 121.633 121.223 0.022 0.000 2.027 60 L HA -0.165 4.177 4.340 0.003 0.000 0.206 60 L C 2.557 179.440 176.870 0.021 0.000 1.074 60 L CA 1.213 56.066 54.840 0.021 0.000 0.745 60 L CB -0.507 41.567 42.059 0.025 0.000 0.898 60 L HN 0.156 nan 8.230 nan 0.000 0.433 61 V N -2.880 117.051 119.914 0.028 0.000 2.453 61 V HA 0.007 4.128 4.120 0.003 0.000 0.247 61 V C 2.339 178.444 176.094 0.019 0.000 1.048 61 V CA 1.502 63.819 62.300 0.029 0.000 1.049 61 V CB -1.530 30.319 31.823 0.043 0.000 0.672 61 V HN 0.374 nan 8.190 nan 0.000 0.457 62 G N 0.590 109.401 108.800 0.019 0.000 2.529 62 G HA2 -0.301 3.661 3.960 0.003 0.000 0.219 62 G HA3 -0.301 3.661 3.960 0.003 0.000 0.219 62 G C 1.773 176.678 174.900 0.008 0.000 1.177 62 G CA 1.890 46.998 45.100 0.013 0.000 0.773 62 G HN 0.978 nan 8.290 nan 0.000 0.573 63 A N 0.496 123.321 122.820 0.008 0.000 1.902 63 A HA -0.008 4.314 4.320 0.003 0.000 0.217 63 A C 2.318 179.903 177.584 0.002 0.000 1.181 63 A CA 2.013 54.053 52.037 0.005 0.000 0.623 63 A CB -0.364 18.640 19.000 0.006 0.000 0.818 63 A HN 0.402 nan 8.150 nan 0.000 0.443 64 K N -0.848 119.553 120.400 0.002 0.000 2.147 64 K HA -0.000 4.322 4.320 0.003 0.000 0.205 64 K C 1.232 177.825 176.600 -0.010 0.000 1.049 64 K CA 1.242 57.526 56.287 -0.004 0.000 0.936 64 K CB -0.206 32.292 32.500 -0.003 0.000 0.722 64 K HN 0.465 nan 8.250 nan 0.000 0.446 65 L N -0.075 121.144 121.223 -0.007 0.000 2.693 65 L HA 0.075 4.417 4.340 0.003 0.000 0.235 65 L C -0.215 176.651 176.870 -0.008 0.000 1.127 65 L CA -0.186 54.647 54.840 -0.012 0.000 0.914 65 L CB 0.248 42.302 42.059 -0.008 0.000 1.193 65 L HN 0.151 nan 8.230 nan 0.000 0.502 66 D N 1.196 121.593 120.400 -0.004 0.000 2.716 66 D HA -0.184 4.458 4.640 0.003 0.000 0.239 66 D C -0.443 175.857 176.300 -0.001 0.000 1.125 66 D CA 0.573 54.571 54.000 -0.003 0.000 0.681 66 D CB -0.991 39.806 40.800 -0.005 0.000 1.070 66 D HN 0.134 nan 8.370 nan 0.000 0.432 67 L N 0.690 121.914 121.223 0.002 0.000 2.379 67 L HA 0.405 4.747 4.340 0.003 0.000 0.269 67 L C 1.245 178.117 176.870 0.004 0.000 1.084 67 L CA -0.961 53.881 54.840 0.003 0.000 0.802 67 L CB 0.801 42.864 42.059 0.006 0.000 1.175 67 L HN 0.149 nan 8.230 nan 0.000 0.448 68 D N 0.213 120.615 120.400 0.003 0.000 2.398 68 D HA 0.004 4.645 4.640 0.003 0.000 0.247 68 D C 0.608 176.911 176.300 0.005 0.000 1.227 68 D CA -0.413 53.589 54.000 0.003 0.000 0.980 68 D CB 0.704 41.505 40.800 0.003 0.000 1.106 68 D HN 0.324 nan 8.370 nan 0.000 0.493 69 E N -0.343 119.860 120.200 0.004 0.000 2.106 69 E HA -0.117 4.235 4.350 0.003 0.000 0.192 69 E C 1.265 177.869 176.600 0.005 0.000 0.984 69 E CA 0.898 57.302 56.400 0.005 0.000 0.806 69 E CB -0.241 29.461 29.700 0.005 0.000 0.750 69 E HN 0.481 nan 8.360 nan 0.000 0.458 70 D N -0.146 120.257 120.400 0.004 0.000 2.219 70 D HA -0.039 4.603 4.640 0.003 0.000 0.205 70 D C 1.877 178.180 176.300 0.005 0.000 0.970 70 D CA 0.636 54.639 54.000 0.004 0.000 0.851 70 D CB -0.072 40.730 40.800 0.003 0.000 0.943 70 D HN -0.020 nan 8.370 nan 0.000 0.488 71 S N 0.066 115.769 115.700 0.005 0.000 2.371 71 S HA -0.004 4.468 4.470 0.003 0.000 0.224 71 S C 2.128 176.733 174.600 0.008 0.000 1.029 71 S CA 0.278 58.482 58.200 0.006 0.000 0.978 71 S CB 0.030 63.233 63.200 0.006 0.000 0.833 71 S HN 0.242 nan 8.310 nan 0.000 0.466 72 I N 1.026 121.602 120.570 0.009 0.000 2.286 72 I HA -0.177 3.995 4.170 0.003 0.000 0.248 72 I C 2.245 178.370 176.117 0.012 0.000 1.115 72 I CA 0.767 62.074 61.300 0.012 0.000 1.392 72 I CB -0.225 37.782 38.000 0.012 0.000 1.065 72 I HN 0.228 nan 8.210 nan 0.000 0.418 73 L N 0.584 121.813 121.223 0.010 0.000 2.017 73 L HA -0.180 4.161 4.340 0.003 0.000 0.208 73 L C 2.324 179.199 176.870 0.009 0.000 1.073 73 L CA 1.786 56.632 54.840 0.010 0.000 0.745 73 L CB -0.504 41.559 42.059 0.007 0.000 0.894 73 L HN 0.124 nan 8.230 nan 0.000 0.432 74 L N -1.114 120.113 121.223 0.006 0.000 2.081 74 L HA -0.291 4.051 4.340 0.003 0.000 0.212 74 L C 2.469 179.341 176.870 0.004 0.000 1.080 74 L CA 1.347 56.189 54.840 0.004 0.000 0.754 74 L CB -0.575 41.486 42.059 0.002 0.000 0.893 74 L HN 0.327 nan 8.230 nan 0.000 0.433 75 L N -0.832 120.395 121.223 0.007 0.000 2.353 75 L HA -0.219 4.123 4.340 0.003 0.000 0.220 75 L C 2.292 179.170 176.870 0.014 0.000 1.133 75 L CA 0.975 55.820 54.840 0.008 0.000 0.798 75 L CB -0.276 41.791 42.059 0.014 0.000 0.922 75 L HN 0.391 nan 8.230 nan 0.000 0.445 76 Q N -1.099 118.711 119.800 0.017 0.000 2.408 76 Q HA 0.111 4.453 4.340 0.003 0.000 0.205 76 Q C 0.429 176.441 176.000 0.020 0.000 0.919 76 Q CA 0.032 55.849 55.803 0.024 0.000 0.932 76 Q CB 0.271 29.023 28.738 0.024 0.000 1.058 76 Q HN 0.401 nan 8.270 nan 0.000 0.517 77 M N 1.073 120.680 119.600 0.011 0.000 2.248 77 M HA 0.142 4.624 4.480 0.003 0.000 0.337 77 M C 0.128 176.432 176.300 0.006 0.000 1.121 77 M CA 0.154 55.458 55.300 0.008 0.000 1.155 77 M CB 0.386 32.987 32.600 0.002 0.000 1.514 77 M HN 0.056 nan 8.290 nan 0.000 0.452 78 I N 5.409 125.983 120.570 0.008 0.000 2.505 78 I HA 0.095 4.266 4.170 0.003 0.000 0.287 78 I C -1.740 174.373 176.117 -0.005 0.000 1.104 78 I CA -1.576 59.727 61.300 0.006 0.000 1.387 78 I CB 0.255 38.262 38.000 0.011 0.000 1.404 78 I HN 0.330 nan 8.210 nan 0.000 0.528 79 P HA 0.020 nan 4.420 nan 0.000 0.274 79 P C -0.647 176.641 177.300 -0.020 0.000 1.237 79 P CA -0.542 62.544 63.100 -0.022 0.000 0.793 79 P CB 1.085 32.763 31.700 -0.037 0.000 0.977 80 L N 3.458 124.669 121.223 -0.019 0.000 2.385 80 L HA 0.164 4.506 4.340 0.003 0.000 0.285 80 L C 0.659 177.513 176.870 -0.027 0.000 1.125 80 L CA 0.007 54.835 54.840 -0.020 0.000 0.890 80 L CB -1.014 41.036 42.059 -0.016 0.000 1.251 80 L HN 0.403 nan 8.230 nan 0.000 0.445 81 R N 3.319 123.800 120.500 -0.031 0.000 2.641 81 R HA 0.521 4.863 4.340 0.003 0.000 0.269 81 R C 0.217 176.494 176.300 -0.037 0.000 1.074 81 R CA 0.201 56.277 56.100 -0.040 0.000 1.133 81 R CB 0.629 30.902 30.300 -0.045 0.000 1.029 81 R HN 0.848 nan 8.270 nan 0.000 0.488 82 G N 0.510 109.285 108.800 -0.042 0.000 2.372 82 G HA2 -0.110 3.851 3.960 0.003 0.000 0.207 82 G HA3 -0.110 3.851 3.960 0.003 0.000 0.207 82 G C 0.180 175.059 174.900 -0.036 0.000 1.473 82 G CA -0.427 44.651 45.100 -0.038 0.000 1.183 82 G HN 0.843 nan 8.290 nan 0.000 0.607 83 C N 1.144 120.420 119.300 -0.040 0.000 2.594 83 C HA 0.582 5.044 4.460 0.003 0.000 0.265 83 C C 1.250 176.225 174.990 -0.026 0.000 1.351 83 C CA -0.389 58.608 59.018 -0.036 0.000 1.744 83 C CB -1.225 26.488 27.740 -0.046 0.000 1.890 83 C HN 0.563 nan 8.230 nan 0.000 0.551 84 I N 2.524 123.079 120.570 -0.026 0.000 2.365 84 I HA 0.208 4.380 4.170 0.003 0.000 0.291 84 I C 1.278 177.381 176.117 -0.023 0.000 1.004 84 I CA 0.149 61.436 61.300 -0.023 0.000 1.311 84 I CB 0.923 38.904 38.000 -0.032 0.000 1.401 84 I HN 0.123 nan 8.210 nan 0.000 0.491 85 D N 3.634 124.023 120.400 -0.018 0.000 2.092 85 D HA -0.225 4.417 4.640 0.003 0.000 0.193 85 D C 0.582 176.870 176.300 -0.021 0.000 0.994 85 D CA 1.710 55.700 54.000 -0.016 0.000 0.828 85 D CB 0.248 41.041 40.800 -0.011 0.000 0.963 85 D HN 0.571 nan 8.370 nan 0.000 0.450 86 D N -1.569 118.815 120.400 -0.027 0.000 2.735 86 D HA 0.278 4.920 4.640 0.003 0.000 0.291 86 D C 0.113 176.385 176.300 -0.047 0.000 1.205 86 D CA -0.311 53.671 54.000 -0.031 0.000 0.777 86 D CB -0.160 40.625 40.800 -0.025 0.000 1.234 86 D HN 0.161 nan 8.370 nan 0.000 0.520 87 R N -0.108 120.361 120.500 -0.052 0.000 2.299 87 R HA -0.200 4.141 4.340 0.003 0.000 0.153 87 R C -0.026 176.187 176.300 -0.145 0.000 0.885 87 R CA 1.512 57.571 56.100 -0.069 0.000 1.883 87 R CB -1.075 29.196 30.300 -0.049 0.000 0.864 87 R HN 0.313 nan 8.270 nan 0.000 0.666 88 I N 2.433 122.900 120.570 -0.172 0.000 2.362 88 I HA 0.309 4.480 4.170 0.003 0.000 0.289 88 I C -2.125 173.906 176.117 -0.143 0.000 0.994 88 I CA -3.079 58.036 61.300 -0.309 0.000 1.158 88 I CB 0.792 38.627 38.000 -0.275 0.000 1.315 88 I HN -0.062 nan 8.210 nan 0.000 0.451 89 P HA 0.114 nan 4.420 nan 0.000 0.265 89 P C 0.988 178.348 177.300 0.099 0.000 1.193 89 P CA 0.059 63.183 63.100 0.040 0.000 0.765 89 P CB 0.455 32.218 31.700 0.106 0.000 0.823 90 T N -1.870 112.711 114.554 0.045 0.000 3.057 90 T HA 0.012 4.364 4.350 0.003 0.000 0.254 90 T C 0.435 175.151 174.700 0.027 0.000 1.094 90 T CA 0.160 62.266 62.100 0.009 0.000 1.088 90 T CB -0.452 68.409 68.868 -0.011 0.000 0.934 90 T HN 0.320 nan 8.240 nan 0.000 0.497 91 D N 2.338 122.782 120.400 0.074 0.000 2.277 91 D HA 0.301 4.943 4.640 0.003 0.000 0.249 91 D C -1.634 174.743 176.300 0.127 0.000 1.134 91 D CA -2.361 51.686 54.000 0.079 0.000 0.863 91 D CB 1.690 42.538 40.800 0.080 0.000 1.143 91 D HN -0.081 nan 8.370 nan 0.000 0.458 92 P HA -0.154 nan 4.420 nan 0.000 0.216 92 P C 1.072 178.449 177.300 0.128 0.000 1.153 92 P CA 1.326 64.493 63.100 0.111 0.000 0.858 92 P CB 0.136 31.866 31.700 0.050 0.000 0.789 93 T N -0.973 113.643 114.554 0.104 0.000 2.708 93 T HA -0.147 4.205 4.350 0.003 0.000 0.266 93 T C 1.834 176.650 174.700 0.193 0.000 1.037 93 T CA 1.490 63.654 62.100 0.107 0.000 1.146 93 T CB -0.770 68.176 68.868 0.130 0.000 0.865 93 T HN 0.101 nan 8.240 nan 0.000 0.435 94 M N -0.344 119.403 119.600 0.245 0.000 2.132 94 M HA -0.009 4.473 4.480 0.003 0.000 0.263 94 M C 2.217 178.688 176.300 0.285 0.000 1.065 94 M CA 1.429 56.923 55.300 0.323 0.000 1.122 94 M CB -0.458 32.257 32.600 0.191 0.000 1.365 94 M HN 0.217 nan 8.290 nan 0.000 0.411 95 Y N 1.536 121.912 120.300 0.126 0.000 2.193 95 Y HA -0.261 4.287 4.550 -0.003 0.000 0.285 95 Y C 2.209 178.178 175.900 0.115 0.000 1.166 95 Y CA 1.635 59.806 58.100 0.119 0.000 1.181 95 Y CB -0.038 38.461 38.460 0.066 0.000 0.976 95 Y HN -0.004 nan 8.280 nan 0.000 0.520 96 K N -0.202 120.163 120.400 -0.058 0.000 2.211 96 K HA -0.126 4.196 4.320 0.003 0.000 0.203 96 K C 1.859 178.253 176.600 -0.343 0.000 1.050 96 K CA 1.263 57.410 56.287 -0.232 0.000 0.945 96 K CB -0.690 31.619 32.500 -0.319 0.000 0.732 96 K HN 0.407 nan 8.250 nan 0.000 0.451 97 F N -0.474 119.456 119.950 -0.035 0.000 2.113 97 F HA -0.212 4.315 4.527 0.000 0.000 0.297 97 F C 2.433 178.191 175.800 -0.071 0.000 1.103 97 F CA 0.987 58.968 58.000 -0.031 0.000 1.248 97 F CB -0.782 38.218 39.000 0.000 0.000 0.999 97 F HN 0.000 nan 8.300 nan 0.000 0.475 98 Y N 1.353 121.604 120.300 -0.083 0.000 2.114 98 Y HA -0.347 4.206 4.550 0.006 0.000 0.282 98 Y C 2.534 178.247 175.900 -0.310 0.000 1.165 98 Y CA 2.205 60.163 58.100 -0.236 0.000 1.148 98 Y CB -0.722 37.509 38.460 -0.381 0.000 0.972 98 Y HN 0.200 nan 8.280 nan 0.000 0.504 99 E N -0.322 119.586 120.200 -0.486 0.000 2.130 99 E HA -0.288 4.064 4.350 0.003 0.000 0.196 99 E C 2.102 178.583 176.600 -0.198 0.000 0.998 99 E CA 1.892 58.089 56.400 -0.339 0.000 0.806 99 E CB -0.270 29.337 29.700 -0.154 0.000 0.738 99 E HN 0.606 nan 8.360 nan 0.000 0.459 100 M N 0.293 119.827 119.600 -0.109 0.000 2.149 100 M HA -0.200 4.282 4.480 0.003 0.000 0.261 100 M C 2.282 178.587 176.300 0.008 0.000 1.064 100 M CA 1.333 56.652 55.300 0.032 0.000 1.102 100 M CB -0.244 32.402 32.600 0.077 0.000 1.369 100 M HN 0.210 nan 8.290 nan 0.000 0.408 101 L N -0.564 120.584 121.223 -0.125 0.000 2.046 101 L HA -0.213 4.129 4.340 0.003 0.000 0.208 101 L C 2.689 179.406 176.870 -0.254 0.000 1.077 101 L CA 1.087 55.818 54.840 -0.181 0.000 0.747 101 L CB -0.998 40.912 42.059 -0.248 0.000 0.896 101 L HN 0.369 nan 8.230 nan 0.000 0.432 102 Q N -0.240 119.318 119.800 -0.405 0.000 2.226 102 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 102 Q C 2.261 178.138 176.000 -0.206 0.000 0.975 102 Q CA 1.248 56.867 55.803 -0.308 0.000 0.866 102 Q CB -0.060 28.500 28.738 -0.297 0.000 0.915 102 Q HN 0.443 nan 8.270 nan 0.000 0.440 103 V N -1.561 118.227 119.914 -0.209 0.000 2.575 103 V HA -0.105 4.017 4.120 0.003 0.000 0.242 103 V C 1.069 176.882 176.094 -0.469 0.000 1.045 103 V CA 1.117 63.212 62.300 -0.342 0.000 1.065 103 V CB -0.272 31.308 31.823 -0.406 0.000 0.717 103 V HN 0.232 nan 8.190 nan 0.000 0.467 104 Y N 0.374 120.632 120.300 -0.069 0.000 2.481 104 Y HA 0.393 4.944 4.550 0.003 0.000 0.247 104 Y C 2.186 178.056 175.900 -0.050 0.000 1.151 104 Y CA 0.354 58.425 58.100 -0.048 0.000 1.238 104 Y CB 0.304 38.742 38.460 -0.035 0.000 1.179 104 Y HN 0.209 nan 8.280 nan 0.000 0.524 105 G N 0.143 108.955 108.800 0.020 0.000 2.402 105 G HA2 -0.267 3.694 3.960 0.003 0.000 0.216 105 G HA3 -0.267 3.694 3.960 0.003 0.000 0.216 105 G C 1.774 176.675 174.900 0.001 0.000 1.162 105 G CA 1.701 46.799 45.100 -0.003 0.000 0.777 105 G HN 0.411 nan 8.290 nan 0.000 0.539 106 T N -1.829 112.721 114.554 -0.006 0.000 2.951 106 T HA -0.051 4.301 4.350 0.003 0.000 0.268 106 T C 2.287 177.003 174.700 0.027 0.000 1.073 106 T CA 1.862 63.966 62.100 0.007 0.000 1.134 106 T CB -0.470 68.397 68.868 -0.002 0.000 0.884 106 T HN 0.134 nan 8.240 nan 0.000 0.479 107 T N 2.257 116.840 114.554 0.049 0.000 2.812 107 T HA 0.190 4.541 4.350 0.003 0.000 0.264 107 T C 1.884 176.623 174.700 0.066 0.000 1.042 107 T CA 0.864 63.014 62.100 0.083 0.000 1.140 107 T CB -0.447 68.524 68.868 0.173 0.000 0.870 107 T HN 0.268 nan 8.240 nan 0.000 0.445 108 L N 0.918 122.178 121.223 0.061 0.000 2.012 108 L HA -0.138 4.203 4.340 0.003 0.000 0.210 108 L C 2.678 179.520 176.870 -0.047 0.000 1.073 108 L CA 1.514 56.362 54.840 0.013 0.000 0.748 108 L CB -0.499 41.565 42.059 0.008 0.000 0.891 108 L HN 0.214 nan 8.230 nan 0.000 0.431 109 K N 0.332 120.697 120.400 -0.057 0.000 2.001 109 K HA -0.270 4.052 4.320 0.003 0.000 0.214 109 K C 2.137 178.650 176.600 -0.145 0.000 1.050 109 K CA 1.803 58.007 56.287 -0.139 0.000 0.934 109 K CB -0.239 32.244 32.500 -0.028 0.000 0.718 109 K HN 0.270 nan 8.250 nan 0.000 0.443 110 A N 1.270 124.094 122.820 0.007 0.000 1.883 110 A HA -0.162 4.160 4.320 0.003 0.000 0.217 110 A C 2.203 179.822 177.584 0.059 0.000 1.186 110 A CA 1.742 53.821 52.037 0.071 0.000 0.624 110 A CB -0.698 18.343 19.000 0.067 0.000 0.822 110 A HN 0.383 nan 8.150 nan 0.000 0.444 111 L N -0.751 120.493 121.223 0.035 0.000 2.109 111 L HA -0.103 4.238 4.340 0.003 0.000 0.207 111 L C 2.477 179.400 176.870 0.089 0.000 1.086 111 L CA 0.680 55.553 54.840 0.055 0.000 0.760 111 L CB -0.564 41.527 42.059 0.054 0.000 0.910 111 L HN 0.228 nan 8.230 nan 0.000 0.437 112 V N -0.476 119.451 119.914 0.021 0.000 2.332 112 V HA -0.310 3.811 4.120 0.003 0.000 0.248 112 V C 2.574 178.737 176.094 0.114 0.000 1.055 112 V CA 1.707 64.037 62.300 0.050 0.000 1.038 112 V CB -0.753 30.940 31.823 -0.216 0.000 0.651 112 V HN 0.452 nan 8.190 nan 0.000 0.450 113 H N -0.196 118.944 119.070 0.117 0.000 2.326 113 H HA -0.120 4.438 4.556 0.002 0.000 0.301 113 H C 2.343 177.708 175.328 0.061 0.000 1.081 113 H CA 1.869 57.973 56.048 0.094 0.000 1.334 113 H CB -0.209 29.597 29.762 0.074 0.000 1.385 113 H HN 0.566 nan 8.280 nan 0.000 0.504 114 E N 1.094 121.387 120.200 0.155 0.000 2.077 114 E HA -0.141 4.210 4.350 0.003 0.000 0.193 114 E C 1.749 178.341 176.600 -0.013 0.000 0.989 114 E CA 1.115 57.553 56.400 0.063 0.000 0.800 114 E CB 0.193 29.919 29.700 0.044 0.000 0.746 114 E HN 0.342 nan 8.360 nan 0.000 0.452 115 K N -1.232 119.144 120.400 -0.039 0.000 2.243 115 K HA -0.005 4.316 4.320 0.003 0.000 0.201 115 K C 1.338 177.586 176.600 -0.587 0.000 1.051 115 K CA 0.851 56.961 56.287 -0.294 0.000 0.970 115 K CB 0.220 32.504 32.500 -0.361 0.000 0.755 115 K HN 0.165 nan 8.250 nan 0.000 0.465 116 F N -0.790 118.994 119.950 -0.278 0.000 2.531 116 F HA 0.280 4.810 4.527 0.004 0.000 0.273 116 F C 1.115 176.635 175.800 -0.466 0.000 0.960 116 F CA 0.175 57.796 58.000 -0.631 0.000 1.207 116 F CB 0.959 39.172 39.000 -1.311 0.000 1.012 116 F HN 0.073 nan 8.300 nan 0.000 0.738 117 G N 0.001 108.828 108.800 0.046 0.000 2.315 117 G HA2 0.001 3.963 3.960 0.003 0.000 0.296 117 G HA3 0.001 3.963 3.960 0.003 0.000 0.296 117 G C -1.994 173.177 174.900 0.453 0.000 1.289 117 G CA -0.954 44.293 45.100 0.244 0.000 0.996 117 G HN -0.030 nan 8.290 nan 0.000 0.487 118 D N 0.784 121.381 120.400 0.327 0.000 2.343 118 D HA 0.593 5.235 4.640 0.003 0.000 0.255 118 D C 0.788 177.286 176.300 0.330 0.000 1.187 118 D CA 2.069 56.208 54.000 0.232 0.000 0.875 118 D CB 0.561 41.389 40.800 0.047 0.000 1.136 118 D HN 1.664 nan 8.370 nan 0.000 0.469 119 G N 2.169 111.198 108.800 0.381 0.000 2.356 119 G HA2 0.250 4.212 3.960 0.003 0.000 0.266 119 G HA3 0.250 4.212 3.960 0.003 0.000 0.266 119 G C -1.131 173.911 174.900 0.237 0.000 1.312 119 G CA -0.210 45.019 45.100 0.215 0.000 0.922 119 G HN 0.755 nan 8.290 nan 0.000 0.480 120 I N -2.207 118.416 120.570 0.087 0.000 2.969 120 I HA 0.784 4.956 4.170 0.003 0.000 0.307 120 I C -0.769 175.357 176.117 0.014 0.000 1.149 120 I CA -1.570 59.752 61.300 0.037 0.000 1.008 120 I CB 2.122 40.118 38.000 -0.006 0.000 1.232 120 I HN 0.395 nan 8.210 nan 0.000 0.435 121 I N 3.047 123.591 120.570 -0.043 0.000 2.352 121 I HA 0.200 4.372 4.170 0.003 0.000 0.290 121 I C 0.848 176.944 176.117 -0.034 0.000 1.036 121 I CA 0.208 61.471 61.300 -0.063 0.000 1.336 121 I CB 0.829 38.761 38.000 -0.113 0.000 1.407 121 I HN 0.770 nan 8.210 nan 0.000 0.497 122 S N 4.840 120.537 115.700 -0.005 0.000 2.572 122 S HA 0.386 4.858 4.470 0.003 0.000 0.279 122 S C 0.814 175.410 174.600 -0.007 0.000 1.341 122 S CA -0.062 58.136 58.200 -0.004 0.000 1.043 122 S CB 0.821 64.030 63.200 0.016 0.000 0.887 122 S HN 0.739 nan 8.310 nan 0.000 0.516 123 A N 4.866 127.608 122.820 -0.129 0.000 2.500 123 A HA 0.402 4.724 4.320 0.003 0.000 0.267 123 A C 0.966 178.460 177.584 -0.150 0.000 1.290 123 A CA -0.353 51.450 52.037 -0.389 0.000 0.928 123 A CB -0.217 18.506 19.000 -0.461 0.000 1.066 123 A HN 0.778 nan 8.150 nan 0.000 0.516 124 I N -1.463 119.129 120.570 0.037 0.000 3.878 124 I HA 0.117 4.289 4.170 0.003 0.000 0.273 124 I C 0.154 176.347 176.117 0.126 0.000 1.165 124 I CA 0.412 61.753 61.300 0.069 0.000 1.360 124 I CB -0.555 37.457 38.000 0.020 0.000 1.539 124 I HN 0.278 nan 8.210 nan 0.000 0.447 125 N N 2.217 120.984 118.700 0.112 0.000 2.807 125 N HA 0.148 4.890 4.740 0.003 0.000 0.259 125 N C -1.459 174.162 175.510 0.185 0.000 1.149 125 N CA 0.112 53.226 53.050 0.108 0.000 1.042 125 N CB -0.355 38.168 38.487 0.060 0.000 1.367 125 N HN 0.045 nan 8.380 nan 0.000 0.516 126 F N 2.125 122.077 119.950 0.004 0.000 2.665 126 F HA 0.453 4.984 4.527 0.006 0.000 0.308 126 F C -1.575 174.233 175.800 0.013 0.000 1.112 126 F CA -0.834 57.168 58.000 0.003 0.000 0.972 126 F CB 1.188 40.188 39.000 -0.001 0.000 1.295 126 F HN 0.221 nan 8.300 nan 0.000 0.440 127 K N 6.080 125.944 120.400 -0.893 0.000 2.532 127 K HA 0.821 5.143 4.320 0.003 0.000 0.265 127 K C -2.051 173.966 176.600 -0.972 0.000 0.948 127 K CA -1.052 54.817 56.287 -0.696 0.000 0.842 127 K CB 2.911 35.237 32.500 -0.291 0.000 1.392 127 K HN 0.838 nan 8.250 nan 0.000 0.436 128 L N -1.150 119.782 121.223 -0.485 0.000 2.376 128 L HA 0.776 5.118 4.340 0.003 0.000 0.258 128 L C -1.935 174.860 176.870 -0.125 0.000 1.013 128 L CA -0.726 53.945 54.840 -0.281 0.000 0.822 128 L CB 2.352 44.350 42.059 -0.101 0.000 1.388 128 L HN 0.988 nan 8.230 nan 0.000 0.413 129 D N 0.024 120.370 120.400 -0.089 0.000 2.655 129 D HA 0.608 5.250 4.640 0.003 0.000 0.229 129 D C -1.530 174.752 176.300 -0.030 0.000 1.229 129 D CA -0.632 53.338 54.000 -0.051 0.000 0.807 129 D CB 2.454 43.225 40.800 -0.047 0.000 1.514 129 D HN 0.452 nan 8.370 nan 0.000 0.444 130 V N 0.889 120.796 119.914 -0.013 0.000 2.444 130 V HA 0.508 4.629 4.120 0.003 0.000 0.294 130 V C -0.389 175.714 176.094 0.015 0.000 1.022 130 V CA -0.702 61.603 62.300 0.008 0.000 0.850 130 V CB 1.337 33.169 31.823 0.014 0.000 0.992 130 V HN 0.498 nan 8.190 nan 0.000 0.426 131 K N 3.281 123.693 120.400 0.020 0.000 2.345 131 K HA 0.483 4.805 4.320 0.003 0.000 0.255 131 K C -0.608 176.007 176.600 0.025 0.000 0.934 131 K CA -0.838 55.460 56.287 0.018 0.000 0.801 131 K CB 2.685 35.191 32.500 0.010 0.000 1.137 131 K HN 0.588 nan 8.250 nan 0.000 0.424 132 K N 2.750 123.165 120.400 0.025 0.000 2.276 132 K HA 0.281 4.603 4.320 0.003 0.000 0.283 132 K C -1.098 175.514 176.600 0.019 0.000 1.044 132 K CA -0.339 55.964 56.287 0.026 0.000 0.944 132 K CB 0.811 33.328 32.500 0.027 0.000 1.012 132 K HN 0.277 nan 8.250 nan 0.000 0.472 133 V N 3.321 123.246 119.914 0.018 0.000 2.686 133 V HA 0.343 4.465 4.120 0.003 0.000 0.306 133 V C -0.415 175.686 176.094 0.012 0.000 1.065 133 V CA -1.127 61.181 62.300 0.013 0.000 0.894 133 V CB 1.560 33.389 31.823 0.011 0.000 1.004 133 V HN 1.028 nan 8.190 nan 0.000 0.424 134 A N 2.933 125.759 122.820 0.011 0.000 2.565 134 A HA 0.231 4.553 4.320 0.003 0.000 0.237 134 A C 0.088 177.677 177.584 0.008 0.000 1.053 134 A CA 0.355 52.398 52.037 0.010 0.000 0.755 134 A CB -0.046 18.959 19.000 0.008 0.000 0.980 134 A HN 0.829 nan 8.150 nan 0.000 0.506 135 D N 2.890 123.295 120.400 0.008 0.000 2.313 135 D HA 0.376 5.018 4.640 0.003 0.000 0.239 135 D C -1.589 174.714 176.300 0.006 0.000 1.142 135 D CA -1.965 52.039 54.000 0.007 0.000 0.847 135 D CB 1.229 42.034 40.800 0.008 0.000 1.082 135 D HN 0.143 nan 8.370 nan 0.000 0.480 136 P HA -0.156 nan 4.420 nan 0.000 0.218 136 P C 0.004 177.307 177.300 0.005 0.000 1.147 136 P CA 1.173 64.276 63.100 0.004 0.000 0.827 136 P CB 0.230 31.932 31.700 0.003 0.000 0.778 137 E N -0.776 119.427 120.200 0.005 0.000 2.394 137 E HA 0.382 4.734 4.350 0.003 0.000 0.191 137 E C 0.460 177.063 176.600 0.006 0.000 1.044 137 E CA -0.155 56.248 56.400 0.005 0.000 0.939 137 E CB -0.245 29.458 29.700 0.005 0.000 1.089 137 E HN 0.101 nan 8.360 nan 0.000 0.456 138 G N 0.122 108.926 108.800 0.006 0.000 3.039 138 G HA2 0.186 4.148 3.960 0.003 0.000 0.686 138 G HA3 0.186 4.148 3.960 0.003 0.000 0.686 138 G C 0.248 175.153 174.900 0.008 0.000 1.066 138 G CA -0.535 44.569 45.100 0.007 0.000 0.774 138 G HN 0.663 nan 8.290 nan 0.000 0.591 139 G N 0.974 109.779 108.800 0.009 0.000 2.548 139 G HA2 0.321 4.283 3.960 0.003 0.000 0.208 139 G HA3 0.321 4.283 3.960 0.003 0.000 0.208 139 G C -0.382 174.525 174.900 0.011 0.000 1.308 139 G CA 0.418 45.524 45.100 0.010 0.000 0.924 139 G HN 1.483 nan 8.290 nan 0.000 0.540 140 E N 0.006 120.215 120.200 0.014 0.000 2.212 140 E HA 0.629 4.981 4.350 0.003 0.000 0.268 140 E C 0.017 176.627 176.600 0.017 0.000 0.902 140 E CA -0.794 55.615 56.400 0.016 0.000 0.779 140 E CB 1.743 31.455 29.700 0.020 0.000 1.172 140 E HN 0.534 nan 8.360 nan 0.000 0.409 141 R N 0.894 121.404 120.500 0.017 0.000 2.589 141 R HA 0.645 4.986 4.340 0.003 0.000 0.293 141 R C -0.952 175.364 176.300 0.027 0.000 0.963 141 R CA -0.946 55.165 56.100 0.019 0.000 0.905 141 R CB 1.853 32.161 30.300 0.014 0.000 1.144 141 R HN 0.461 nan 8.270 nan 0.000 0.459 142 A N 2.619 125.461 122.820 0.036 0.000 2.260 142 A HA 0.410 4.732 4.320 0.003 0.000 0.308 142 A C -0.219 177.394 177.584 0.049 0.000 1.254 142 A CA -0.586 51.482 52.037 0.052 0.000 0.874 142 A CB 0.791 19.840 19.000 0.083 0.000 1.153 142 A HN 0.435 nan 8.150 nan 0.000 0.527 143 V N 5.182 125.119 119.914 0.039 0.000 2.333 143 V HA 0.268 4.390 4.120 0.003 0.000 0.274 143 V C -0.079 176.037 176.094 0.037 0.000 1.028 143 V CA -0.046 62.274 62.300 0.032 0.000 0.851 143 V CB 0.530 32.362 31.823 0.016 0.000 1.000 143 V HN 0.712 nan 8.190 nan 0.000 0.456 144 I N 4.170 124.773 120.570 0.054 0.000 2.321 144 I HA 0.359 4.531 4.170 0.003 0.000 0.291 144 I C 0.209 176.341 176.117 0.025 0.000 0.998 144 I CA -0.028 61.302 61.300 0.049 0.000 1.227 144 I CB 1.630 39.693 38.000 0.105 0.000 1.368 144 I HN 0.456 nan 8.210 nan 0.000 0.466 145 T N 7.723 122.273 114.554 -0.008 0.000 2.758 145 T HA 0.547 4.899 4.350 0.003 0.000 0.285 145 T C -0.158 174.505 174.700 -0.062 0.000 0.981 145 T CA -0.439 61.645 62.100 -0.028 0.000 0.965 145 T CB 0.793 69.634 68.868 -0.045 0.000 0.927 145 T HN 0.286 nan 8.240 nan 0.000 0.448 146 L N 3.585 124.797 121.223 -0.019 0.000 2.296 146 L HA 0.619 4.960 4.340 0.003 0.000 0.286 146 L C -0.164 176.670 176.870 -0.060 0.000 1.023 146 L CA -0.821 54.022 54.840 0.006 0.000 0.812 146 L CB 1.065 43.270 42.059 0.242 0.000 1.223 146 L HN 0.485 nan 8.230 nan 0.000 0.421 147 D N 2.753 122.967 120.400 -0.309 0.000 2.421 147 D HA 0.559 5.201 4.640 0.003 0.000 0.254 147 D C -0.493 175.727 176.300 -0.133 0.000 1.238 147 D CA -0.117 53.770 54.000 -0.189 0.000 0.919 147 D CB 1.789 42.464 40.800 -0.208 0.000 1.152 147 D HN 0.623 nan 8.370 nan 0.000 0.552 148 G N 1.912 110.761 108.800 0.081 0.000 2.519 148 G HA2 0.461 4.422 3.960 0.003 0.000 0.307 148 G HA3 0.461 4.422 3.960 0.003 0.000 0.307 148 G C -0.762 174.191 174.900 0.088 0.000 1.266 148 G CA -0.866 44.340 45.100 0.177 0.000 0.970 148 G HN 0.289 nan 8.290 nan 0.000 0.481 149 K N 0.397 120.848 120.400 0.086 0.000 2.368 149 K HA 0.227 4.549 4.320 0.003 0.000 0.282 149 K C -0.628 176.015 176.600 0.073 0.000 1.035 149 K CA -0.538 55.794 56.287 0.076 0.000 0.973 149 K CB 0.246 32.778 32.500 0.052 0.000 0.957 149 K HN 0.422 nan 8.250 nan 0.000 0.474 150 Y N 5.667 125.950 120.300 -0.028 0.000 2.496 150 Y HA 0.246 4.797 4.550 0.002 0.000 0.334 150 Y C -0.946 174.957 175.900 0.005 0.000 1.080 150 Y CA -0.350 57.710 58.100 -0.066 0.000 1.355 150 Y CB 0.211 38.682 38.460 0.018 0.000 1.193 150 Y HN 0.444 nan 8.280 nan 0.000 0.523 151 L N 10.139 131.068 121.223 -0.489 0.000 2.295 151 L HA 0.437 4.778 4.340 0.003 0.000 0.281 151 L C -2.292 174.132 176.870 -0.743 0.000 1.018 151 L CA -2.171 52.379 54.840 -0.483 0.000 0.841 151 L CB 1.086 43.017 42.059 -0.213 0.000 1.218 151 L HN 0.522 nan 8.230 nan 0.000 0.424 152 P HA 0.092 nan 4.420 nan 0.000 0.275 152 P C -0.388 176.819 177.300 -0.154 0.000 1.228 152 P CA -0.231 62.579 63.100 -0.484 0.000 0.786 152 P CB 0.910 32.487 31.700 -0.204 0.000 0.927 153 T N 3.351 117.891 114.554 -0.023 0.000 2.761 153 T HA 0.213 4.565 4.350 0.003 0.000 0.296 153 T C 0.232 174.967 174.700 0.060 0.000 0.934 153 T CA -0.125 61.996 62.100 0.035 0.000 1.091 153 T CB 0.066 68.973 68.868 0.065 0.000 0.896 153 T HN 0.245 nan 8.240 nan 0.000 0.515 154 K N 4.001 124.442 120.400 0.069 0.000 2.323 154 K HA 0.451 4.773 4.320 0.003 0.000 0.259 154 K C -2.297 174.389 176.600 0.142 0.000 0.947 154 K CA -1.878 54.461 56.287 0.086 0.000 0.819 154 K CB 1.142 33.683 32.500 0.069 0.000 1.109 154 K HN 0.346 nan 8.250 nan 0.000 0.429 155 P HA -0.067 nan 4.420 nan 0.000 0.267 155 P C -0.911 176.473 177.300 0.141 0.000 1.195 155 P CA 0.187 63.311 63.100 0.041 0.000 0.773 155 P CB 0.228 31.910 31.700 -0.030 0.000 0.837 156 F N 0.000 119.950 119.950 0.000 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 0.000 0.279 156 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 156 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574