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 2iv1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM 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 4.786 125.361 120.570 0.008 0.000 2.815 2 I HA 0.110 4.283 4.170 0.004 0.000 0.291 2 I C -0.605 175.517 176.117 0.008 0.000 1.209 2 I CA 0.735 62.041 61.300 0.010 0.000 1.431 2 I CB 0.264 38.270 38.000 0.011 0.000 1.351 2 I HN 0.593 nan 8.210 nan 0.000 0.585 3 Q N 6.100 125.906 119.800 0.009 0.000 2.372 3 Q HA 0.480 4.822 4.340 0.004 0.000 0.273 3 Q C -1.089 174.915 176.000 0.007 0.000 1.078 3 Q CA -0.731 55.076 55.803 0.007 0.000 0.806 3 Q CB 2.168 30.910 28.738 0.007 0.000 1.332 3 Q HN 0.742 nan 8.270 nan 0.000 0.435 4 S N 0.991 116.693 115.700 0.004 0.000 2.570 4 S HA 0.648 5.121 4.470 0.004 0.000 0.286 4 S C -0.510 174.090 174.600 -0.000 0.000 1.099 4 S CA -0.885 57.316 58.200 0.002 0.000 0.913 4 S CB 2.396 65.597 63.200 0.002 0.000 1.085 4 S HN 0.356 nan 8.310 nan 0.000 0.480 5 Q N 0.879 120.677 119.800 -0.002 0.000 2.226 5 Q HA 0.513 4.856 4.340 0.004 0.000 0.256 5 Q C 0.574 176.571 176.000 -0.005 0.000 0.962 5 Q CA -0.535 55.266 55.803 -0.004 0.000 0.887 5 Q CB 1.767 30.501 28.738 -0.006 0.000 1.282 5 Q HN 0.935 nan 8.270 nan 0.000 0.449 6 I N -2.303 118.264 120.570 -0.005 0.000 4.439 6 I HA 0.359 4.532 4.170 0.004 0.000 0.331 6 I C 0.048 176.161 176.117 -0.006 0.000 1.345 6 I CA -0.245 61.052 61.300 -0.006 0.000 1.193 6 I CB 0.704 38.702 38.000 -0.004 0.000 1.221 6 I HN 0.240 nan 8.210 nan 0.000 0.429 7 N N 2.204 120.900 118.700 -0.006 0.000 2.491 7 N HA 0.274 5.017 4.740 0.004 0.000 0.274 7 N C 0.890 176.395 175.510 -0.008 0.000 1.023 7 N CA -0.815 52.231 53.050 -0.007 0.000 0.902 7 N CB 1.478 39.961 38.487 -0.005 0.000 1.267 7 N HN 0.285 nan 8.380 nan 0.000 0.503 8 R N 2.776 123.269 120.500 -0.010 0.000 2.200 8 R HA -0.050 4.293 4.340 0.004 0.000 0.234 8 R C 0.212 176.506 176.300 -0.011 0.000 1.127 8 R CA 0.937 57.030 56.100 -0.012 0.000 0.989 8 R CB -0.297 29.994 30.300 -0.015 0.000 0.869 8 R HN 0.378 nan 8.270 nan 0.000 0.459 9 N N 1.155 119.851 118.700 -0.008 0.000 2.289 9 N HA -0.088 4.655 4.740 0.004 0.000 0.184 9 N C 1.643 177.150 175.510 -0.005 0.000 1.016 9 N CA 0.957 54.003 53.050 -0.006 0.000 0.872 9 N CB -0.071 38.413 38.487 -0.005 0.000 0.973 9 N HN 0.237 nan 8.380 nan 0.000 0.433 10 I N 1.274 121.841 120.570 -0.005 0.000 2.142 10 I HA -0.179 3.994 4.170 0.004 0.000 0.240 10 I C 2.157 178.271 176.117 -0.004 0.000 1.078 10 I CA 1.149 62.447 61.300 -0.004 0.000 1.343 10 I CB -0.728 37.270 38.000 -0.004 0.000 1.046 10 I HN 0.087 nan 8.210 nan 0.000 0.405 11 R N 0.367 120.863 120.500 -0.007 0.000 2.148 11 R HA 0.031 4.374 4.340 0.004 0.000 0.223 11 R C 2.259 178.554 176.300 -0.008 0.000 1.088 11 R CA 0.654 56.748 56.100 -0.009 0.000 0.985 11 R CB -0.471 29.820 30.300 -0.015 0.000 0.880 11 R HN 0.396 nan 8.270 nan 0.000 0.451 12 L N 0.483 121.701 121.223 -0.008 0.000 2.109 12 L HA -0.135 4.207 4.340 0.004 0.000 0.207 12 L C 1.699 178.569 176.870 0.000 0.000 1.086 12 L CA 1.003 55.840 54.840 -0.006 0.000 0.760 12 L CB -0.384 41.671 42.059 -0.007 0.000 0.910 12 L HN 0.022 nan 8.230 nan 0.000 0.437 13 D N 0.238 120.637 120.400 -0.000 0.000 2.123 13 D HA -0.197 4.446 4.640 0.004 0.000 0.196 13 D C 2.047 178.350 176.300 0.004 0.000 0.992 13 D CA 1.081 55.082 54.000 0.002 0.000 0.833 13 D CB -0.154 40.647 40.800 0.001 0.000 0.954 13 D HN 0.105 nan 8.370 nan 0.000 0.455 14 L N 1.032 122.257 121.223 0.003 0.000 2.012 14 L HA -0.121 4.222 4.340 0.004 0.000 0.210 14 L C 2.120 178.997 176.870 0.011 0.000 1.073 14 L CA 1.935 56.778 54.840 0.005 0.000 0.748 14 L CB -0.946 41.115 42.059 0.003 0.000 0.891 14 L HN -0.009 nan 8.230 nan 0.000 0.431 15 A N -0.706 122.121 122.820 0.011 0.000 1.917 15 A HA -0.257 4.065 4.320 0.004 0.000 0.219 15 A C 2.011 179.613 177.584 0.030 0.000 1.182 15 A CA 2.049 54.100 52.037 0.023 0.000 0.633 15 A CB -0.924 18.086 19.000 0.016 0.000 0.819 15 A HN 0.575 nan 8.150 nan 0.000 0.448 16 D N 0.012 120.424 120.400 0.021 0.000 2.117 16 D HA -0.065 4.578 4.640 0.004 0.000 0.197 16 D C 2.269 178.578 176.300 0.016 0.000 0.987 16 D CA 1.540 55.552 54.000 0.020 0.000 0.829 16 D CB -0.527 40.281 40.800 0.014 0.000 0.961 16 D HN 0.439 nan 8.370 nan 0.000 0.460 17 A N 0.937 123.764 122.820 0.012 0.000 1.883 17 A HA -0.162 4.160 4.320 0.004 0.000 0.217 17 A C 2.411 180.000 177.584 0.007 0.000 1.186 17 A CA 0.999 53.041 52.037 0.007 0.000 0.624 17 A CB -0.805 18.198 19.000 0.006 0.000 0.822 17 A HN 0.189 nan 8.150 nan 0.000 0.444 18 I N -0.302 120.277 120.570 0.014 0.000 2.163 18 I HA -0.287 3.886 4.170 0.004 0.000 0.243 18 I C 2.389 178.511 176.117 0.007 0.000 1.085 18 I CA 1.276 62.585 61.300 0.015 0.000 1.347 18 I CB -0.302 37.718 38.000 0.034 0.000 1.044 18 I HN 0.311 nan 8.210 nan 0.000 0.408 19 L N -0.344 120.892 121.223 0.023 0.000 2.093 19 L HA -0.214 4.128 4.340 0.004 0.000 0.208 19 L C 2.529 179.394 176.870 -0.008 0.000 1.085 19 L CA 0.833 55.683 54.840 0.017 0.000 0.755 19 L CB -0.456 41.635 42.059 0.053 0.000 0.904 19 L HN 0.301 nan 8.230 nan 0.000 0.435 20 L N -0.672 120.549 121.223 -0.002 0.000 2.027 20 L HA -0.186 4.157 4.340 0.004 0.000 0.206 20 L C 2.767 179.626 176.870 -0.019 0.000 1.074 20 L CA 1.941 56.776 54.840 -0.008 0.000 0.745 20 L CB -0.627 41.430 42.059 -0.003 0.000 0.898 20 L HN 0.145 nan 8.230 nan 0.000 0.433 21 S N -0.557 115.132 115.700 -0.018 0.000 2.359 21 S HA -0.327 4.146 4.470 0.004 0.000 0.223 21 S C 2.244 176.819 174.600 -0.042 0.000 1.039 21 S CA 2.009 60.194 58.200 -0.025 0.000 1.042 21 S CB -0.450 62.739 63.200 -0.019 0.000 0.915 21 S HN 0.538 nan 8.310 nan 0.000 0.439 22 K N 0.492 120.855 120.400 -0.061 0.000 2.063 22 K HA -0.110 4.213 4.320 0.004 0.000 0.208 22 K C 2.161 178.701 176.600 -0.100 0.000 1.048 22 K CA 1.407 57.629 56.287 -0.107 0.000 0.928 22 K CB -0.582 31.811 32.500 -0.179 0.000 0.713 22 K HN 0.419 nan 8.250 nan 0.000 0.442 23 A N 1.387 124.163 122.820 -0.074 0.000 1.898 23 A HA -0.155 4.168 4.320 0.004 0.000 0.216 23 A C 1.902 179.462 177.584 -0.041 0.000 1.181 23 A CA 1.676 53.680 52.037 -0.055 0.000 0.620 23 A CB -0.360 18.620 19.000 -0.034 0.000 0.819 23 A HN 0.343 nan 8.150 nan 0.000 0.442 24 K N -0.185 120.195 120.400 -0.033 0.000 2.147 24 K HA -0.121 4.202 4.320 0.004 0.000 0.205 24 K C 1.587 178.170 176.600 -0.029 0.000 1.049 24 K CA 1.611 57.883 56.287 -0.026 0.000 0.936 24 K CB -0.127 32.361 32.500 -0.020 0.000 0.722 24 K HN 0.409 nan 8.250 nan 0.000 0.446 25 K N 0.525 120.902 120.400 -0.038 0.000 2.404 25 K HA -0.036 4.286 4.320 0.004 0.000 0.194 25 K C -0.226 176.347 176.600 -0.045 0.000 1.023 25 K CA 0.214 56.478 56.287 -0.038 0.000 1.094 25 K CB 0.264 32.739 32.500 -0.040 0.000 0.841 25 K HN 0.022 nan 8.250 nan 0.000 0.523 26 D N 1.278 121.647 120.400 -0.051 0.000 2.708 26 D HA -0.177 4.465 4.640 0.004 0.000 0.236 26 D C -1.005 175.255 176.300 -0.067 0.000 1.146 26 D CA 0.558 54.526 54.000 -0.054 0.000 0.662 26 D CB -1.032 39.747 40.800 -0.035 0.000 1.059 26 D HN 0.150 nan 8.370 nan 0.000 0.428 27 L N -0.049 121.115 121.223 -0.098 0.000 2.399 27 L HA 0.511 4.854 4.340 0.004 0.000 0.265 27 L C 1.125 177.886 176.870 -0.181 0.000 1.089 27 L CA -0.567 54.202 54.840 -0.118 0.000 0.802 27 L CB 1.535 43.520 42.059 -0.123 0.000 1.180 27 L HN 0.212 nan 8.230 nan 0.000 0.454 28 S N -0.363 115.246 115.700 -0.152 0.000 2.638 28 S HA 0.422 4.894 4.470 0.004 0.000 0.298 28 S C 0.726 175.208 174.600 -0.196 0.000 1.111 28 S CA -0.679 57.424 58.200 -0.163 0.000 1.027 28 S CB 0.943 64.121 63.200 -0.037 0.000 1.064 28 S HN 0.437 nan 8.310 nan 0.000 0.525 29 F N 1.175 121.130 119.950 0.007 0.000 2.126 29 F HA -0.044 4.486 4.527 0.005 0.000 0.299 29 F C 2.877 178.683 175.800 0.010 0.000 1.096 29 F CA 1.476 59.480 58.000 0.007 0.000 1.255 29 F CB -0.838 38.165 39.000 0.005 0.000 0.997 29 F HN 0.797 nan 8.300 nan 0.000 0.479 30 A N 0.294 123.215 122.820 0.169 0.000 1.873 30 A HA -0.283 4.040 4.320 0.004 0.000 0.218 30 A C 2.086 179.708 177.584 0.063 0.000 1.193 30 A CA 2.238 54.334 52.037 0.099 0.000 0.629 30 A CB -0.955 18.088 19.000 0.071 0.000 0.826 30 A HN 0.460 nan 8.150 nan 0.000 0.447 31 E N -0.559 119.661 120.200 0.033 0.000 2.077 31 E HA -0.155 4.198 4.350 0.004 0.000 0.193 31 E C 1.925 178.536 176.600 0.019 0.000 0.989 31 E CA 1.278 57.687 56.400 0.014 0.000 0.800 31 E CB -0.307 29.386 29.700 -0.011 0.000 0.746 31 E HN 0.719 nan 8.360 nan 0.000 0.452 32 I N 0.954 121.536 120.570 0.020 0.000 2.226 32 I HA -0.259 3.914 4.170 0.004 0.000 0.245 32 I C 2.448 178.601 176.117 0.060 0.000 1.100 32 I CA 1.019 62.338 61.300 0.032 0.000 1.374 32 I CB -0.223 37.796 38.000 0.031 0.000 1.057 32 I HN 0.088 nan 8.210 nan 0.000 0.413 33 A N -0.396 122.474 122.820 0.084 0.000 2.014 33 A HA -0.154 4.168 4.320 0.004 0.000 0.218 33 A C 0.989 178.608 177.584 0.060 0.000 1.163 33 A CA 0.479 52.567 52.037 0.084 0.000 0.652 33 A CB -0.579 18.481 19.000 0.100 0.000 0.808 33 A HN 0.392 nan 8.150 nan 0.000 0.449 34 D N -1.258 119.171 120.400 0.047 0.000 2.450 34 D HA 0.368 5.011 4.640 0.004 0.000 0.247 34 D C 1.211 177.528 176.300 0.028 0.000 1.162 34 D CA 1.707 55.727 54.000 0.033 0.000 0.879 34 D CB 0.175 40.991 40.800 0.026 0.000 1.163 34 D HN 0.503 nan 8.370 nan 0.000 0.472 35 G N 2.391 111.205 108.800 0.024 0.000 2.213 35 G HA2 -0.326 3.637 3.960 0.004 0.000 0.226 35 G HA3 -0.326 3.637 3.960 0.004 0.000 0.226 35 G C 1.167 176.080 174.900 0.022 0.000 0.992 35 G CA 0.659 45.771 45.100 0.019 0.000 0.632 35 G HN 0.735 nan 8.290 nan 0.000 0.511 36 T N -1.359 113.213 114.554 0.031 0.000 3.067 36 T HA 0.392 4.745 4.350 0.004 0.000 0.261 36 T C 2.600 177.314 174.700 0.023 0.000 1.110 36 T CA 1.820 63.941 62.100 0.035 0.000 1.113 36 T CB 0.017 68.921 68.868 0.060 0.000 0.917 36 T HN 2.238 nan 8.240 nan 0.000 0.499 37 G N 1.174 109.983 108.800 0.016 0.000 2.184 37 G HA2 -0.216 3.747 3.960 0.004 0.000 0.264 37 G HA3 -0.216 3.747 3.960 0.004 0.000 0.264 37 G C -0.083 174.812 174.900 -0.010 0.000 0.975 37 G CA 0.435 45.535 45.100 -0.000 0.000 0.642 37 G HN 0.644 nan 8.290 nan 0.000 0.536 38 L N 0.325 121.558 121.223 0.016 0.000 2.334 38 L HA 0.783 5.125 4.340 0.004 0.000 0.273 38 L C 1.040 177.945 176.870 0.058 0.000 1.013 38 L CA -0.784 54.068 54.840 0.019 0.000 0.816 38 L CB 1.802 43.916 42.059 0.093 0.000 1.278 38 L HN 0.260 nan 8.230 nan 0.000 0.431 39 A N 1.346 124.196 122.820 0.050 0.000 2.531 39 A HA -0.006 4.316 4.320 0.004 0.000 0.236 39 A C 1.202 178.850 177.584 0.106 0.000 1.062 39 A CA 0.084 52.160 52.037 0.064 0.000 0.760 39 A CB 0.151 19.178 19.000 0.045 0.000 0.995 39 A HN 0.973 nan 8.150 nan 0.000 0.501 40 E N 1.854 122.096 120.200 0.069 0.000 2.097 40 E HA -0.240 4.113 4.350 0.004 0.000 0.196 40 E C 2.097 178.721 176.600 0.039 0.000 1.000 40 E CA 1.506 57.947 56.400 0.067 0.000 0.804 40 E CB -0.130 29.603 29.700 0.055 0.000 0.740 40 E HN 0.842 nan 8.360 nan 0.000 0.454 41 A N 0.425 123.260 122.820 0.026 0.000 1.902 41 A HA -0.188 4.134 4.320 0.004 0.000 0.217 41 A C 1.952 179.538 177.584 0.004 0.000 1.181 41 A CA 1.271 53.300 52.037 -0.014 0.000 0.623 41 A CB -0.784 18.209 19.000 -0.010 0.000 0.818 41 A HN 0.466 nan 8.150 nan 0.000 0.443 42 F N 0.517 120.445 119.950 -0.037 0.000 2.113 42 F HA -0.123 4.407 4.527 0.005 0.000 0.297 42 F C 2.282 178.074 175.800 -0.013 0.000 1.103 42 F CA 1.950 59.938 58.000 -0.021 0.000 1.248 42 F CB -0.229 38.762 39.000 -0.015 0.000 0.999 42 F HN 0.027 nan 8.300 nan 0.000 0.475 43 V N -0.228 119.750 119.914 0.107 0.000 2.295 43 V HA -0.314 3.808 4.120 0.004 0.000 0.246 43 V C 2.304 178.373 176.094 -0.041 0.000 1.049 43 V CA 2.394 64.721 62.300 0.046 0.000 1.024 43 V CB -1.211 30.687 31.823 0.126 0.000 0.648 43 V HN 0.418 nan 8.190 nan 0.000 0.447 44 T N 0.526 115.045 114.554 -0.059 0.000 2.708 44 T HA -0.183 4.170 4.350 0.004 0.000 0.266 44 T C 2.109 176.687 174.700 -0.202 0.000 1.037 44 T CA 1.693 63.697 62.100 -0.161 0.000 1.146 44 T CB -0.521 68.115 68.868 -0.387 0.000 0.865 44 T HN 0.573 nan 8.240 nan 0.000 0.435 45 A N 1.580 124.264 122.820 -0.227 0.000 1.917 45 A HA 0.008 4.330 4.320 0.004 0.000 0.219 45 A C 2.649 180.089 177.584 -0.240 0.000 1.182 45 A CA 2.120 54.015 52.037 -0.237 0.000 0.633 45 A CB -1.193 17.652 19.000 -0.257 0.000 0.819 45 A HN 0.534 nan 8.150 nan 0.000 0.448 46 A N -0.297 122.339 122.820 -0.307 0.000 1.877 46 A HA -0.050 4.273 4.320 0.004 0.000 0.216 46 A C 2.161 179.681 177.584 -0.106 0.000 1.186 46 A CA 1.505 53.400 52.037 -0.236 0.000 0.620 46 A CB -0.654 18.194 19.000 -0.254 0.000 0.822 46 A HN 0.491 nan 8.150 nan 0.000 0.443 47 L N -0.708 120.481 121.223 -0.056 0.000 2.079 47 L HA -0.145 4.198 4.340 0.004 0.000 0.210 47 L C 1.868 178.739 176.870 0.002 0.000 1.081 47 L CA 0.906 55.754 54.840 0.013 0.000 0.752 47 L CB -0.454 41.669 42.059 0.107 0.000 0.896 47 L HN 0.351 nan 8.230 nan 0.000 0.433 48 L N -0.326 120.873 121.223 -0.039 0.000 2.627 48 L HA 0.170 4.512 4.340 0.004 0.000 0.232 48 L C 1.287 178.126 176.870 -0.052 0.000 1.150 48 L CA 0.429 55.243 54.840 -0.042 0.000 0.917 48 L CB -0.383 41.628 42.059 -0.081 0.000 1.104 48 L HN 0.491 nan 8.230 nan 0.000 0.445 49 G N -0.023 108.742 108.800 -0.059 0.000 2.132 49 G HA2 -0.236 3.726 3.960 0.004 0.000 0.234 49 G HA3 -0.236 3.726 3.960 0.004 0.000 0.234 49 G C 0.663 175.520 174.900 -0.071 0.000 0.989 49 G CA 0.001 45.068 45.100 -0.055 0.000 0.676 49 G HN 0.380 nan 8.290 nan 0.000 0.522 50 Q N -0.899 118.837 119.800 -0.106 0.000 2.189 50 Q HA 0.265 4.608 4.340 0.004 0.000 0.223 50 Q C 0.668 176.580 176.000 -0.147 0.000 0.828 50 Q CA 0.597 56.334 55.803 -0.110 0.000 0.967 50 Q CB 0.956 29.629 28.738 -0.108 0.000 1.139 50 Q HN 0.647 nan 8.270 nan 0.000 0.497 51 Q N -0.484 119.195 119.800 -0.202 0.000 2.534 51 Q HA 0.696 5.038 4.340 0.004 0.000 0.290 51 Q C -1.389 174.509 176.000 -0.171 0.000 0.991 51 Q CA -0.579 55.061 55.803 -0.272 0.000 0.783 51 Q CB 2.044 30.324 28.738 -0.763 0.000 1.470 51 Q HN 0.068 nan 8.270 nan 0.000 0.406 52 A N 1.491 124.278 122.820 -0.056 0.000 2.305 52 A HA 0.716 5.039 4.320 0.004 0.000 0.322 52 A C -0.528 177.115 177.584 0.099 0.000 1.187 52 A CA -0.509 51.541 52.037 0.021 0.000 0.825 52 A CB 0.431 19.468 19.000 0.061 0.000 1.164 52 A HN 0.561 nan 8.150 nan 0.000 0.498 53 L N 3.353 124.623 121.223 0.078 0.000 2.326 53 L HA 0.324 4.666 4.340 0.004 0.000 0.278 53 L C -1.994 174.944 176.870 0.113 0.000 1.092 53 L CA -1.833 53.090 54.840 0.137 0.000 0.810 53 L CB 1.123 43.235 42.059 0.087 0.000 1.153 53 L HN 0.477 nan 8.230 nan 0.000 0.439 54 P HA 0.001 nan 4.420 nan 0.000 0.269 54 P C 0.177 177.508 177.300 0.051 0.000 1.217 54 P CA -0.101 63.040 63.100 0.068 0.000 0.783 54 P CB 0.719 32.449 31.700 0.050 0.000 0.898 55 A N 1.694 124.535 122.820 0.035 0.000 1.908 55 A HA -0.229 4.094 4.320 0.004 0.000 0.218 55 A C 1.717 179.317 177.584 0.026 0.000 1.181 55 A CA 2.083 54.136 52.037 0.028 0.000 0.627 55 A CB -1.337 17.675 19.000 0.020 0.000 0.818 55 A HN 0.495 nan 8.150 nan 0.000 0.445 56 D N -0.083 120.331 120.400 0.024 0.000 2.117 56 D HA -0.022 4.620 4.640 0.004 0.000 0.197 56 D C 2.230 178.547 176.300 0.028 0.000 0.987 56 D CA 1.541 55.554 54.000 0.022 0.000 0.829 56 D CB -0.446 40.364 40.800 0.017 0.000 0.961 56 D HN 0.426 nan 8.370 nan 0.000 0.460 57 A N 0.909 123.753 122.820 0.039 0.000 1.898 57 A HA -0.016 4.307 4.320 0.004 0.000 0.216 57 A C 2.295 179.908 177.584 0.048 0.000 1.181 57 A CA 2.091 54.158 52.037 0.051 0.000 0.620 57 A CB -0.735 18.311 19.000 0.077 0.000 0.819 57 A HN 0.225 nan 8.150 nan 0.000 0.442 58 A N -0.094 122.753 122.820 0.045 0.000 1.908 58 A HA -0.190 4.133 4.320 0.004 0.000 0.218 58 A C 2.261 179.861 177.584 0.027 0.000 1.181 58 A CA 1.614 53.673 52.037 0.036 0.000 0.627 58 A CB -0.478 18.541 19.000 0.032 0.000 0.818 58 A HN 0.554 nan 8.150 nan 0.000 0.445 59 R N -1.346 119.168 120.500 0.024 0.000 2.081 59 R HA -0.069 4.273 4.340 0.004 0.000 0.235 59 R C 2.133 178.443 176.300 0.017 0.000 1.131 59 R CA 1.348 57.459 56.100 0.018 0.000 0.960 59 R CB -0.539 29.770 30.300 0.015 0.000 0.856 59 R HN 0.471 nan 8.270 nan 0.000 0.436 60 L N 0.778 122.014 121.223 0.021 0.000 1.994 60 L HA -0.179 4.163 4.340 0.004 0.000 0.208 60 L C 2.433 179.315 176.870 0.020 0.000 1.071 60 L CA 1.570 56.422 54.840 0.020 0.000 0.745 60 L CB -0.415 41.658 42.059 0.024 0.000 0.892 60 L HN 0.094 nan 8.230 nan 0.000 0.431 61 V N -2.751 117.179 119.914 0.027 0.000 2.515 61 V HA -0.060 4.062 4.120 0.004 0.000 0.250 61 V C 2.290 178.394 176.094 0.017 0.000 1.058 61 V CA 1.664 63.980 62.300 0.026 0.000 1.064 61 V CB -1.890 29.957 31.823 0.040 0.000 0.675 61 V HN 0.432 nan 8.190 nan 0.000 0.461 62 G N 0.089 108.899 108.800 0.017 0.000 2.418 62 G HA2 -0.155 3.808 3.960 0.004 0.000 0.217 62 G HA3 -0.155 3.808 3.960 0.004 0.000 0.217 62 G C 1.737 176.642 174.900 0.007 0.000 1.158 62 G CA 1.303 46.410 45.100 0.012 0.000 0.771 62 G HN 0.904 nan 8.290 nan 0.000 0.545 63 A N 0.901 123.725 122.820 0.007 0.000 1.873 63 A HA 0.013 4.336 4.320 0.004 0.000 0.215 63 A C 2.301 179.885 177.584 0.000 0.000 1.186 63 A CA 1.899 53.938 52.037 0.004 0.000 0.616 63 A CB -0.355 18.648 19.000 0.005 0.000 0.823 63 A HN 0.368 nan 8.150 nan 0.000 0.442 64 K N -0.681 119.719 120.400 0.001 0.000 2.147 64 K HA -0.021 4.301 4.320 0.004 0.000 0.205 64 K C 1.286 177.878 176.600 -0.012 0.000 1.049 64 K CA 1.268 57.552 56.287 -0.006 0.000 0.936 64 K CB -0.251 32.246 32.500 -0.005 0.000 0.722 64 K HN 0.450 nan 8.250 nan 0.000 0.446 65 L N 0.205 121.423 121.223 -0.009 0.000 2.640 65 L HA 0.062 4.405 4.340 0.004 0.000 0.230 65 L C -0.176 176.688 176.870 -0.009 0.000 1.123 65 L CA -0.194 54.638 54.840 -0.013 0.000 0.900 65 L CB 0.098 42.151 42.059 -0.010 0.000 1.146 65 L HN 0.165 nan 8.230 nan 0.000 0.484 66 D N 1.329 121.726 120.400 -0.006 0.000 2.697 66 D HA -0.197 4.445 4.640 0.004 0.000 0.238 66 D C -0.372 175.927 176.300 -0.002 0.000 1.152 66 D CA 0.619 54.617 54.000 -0.004 0.000 0.666 66 D CB -0.884 39.912 40.800 -0.006 0.000 1.037 66 D HN 0.147 nan 8.370 nan 0.000 0.423 67 L N 0.781 122.004 121.223 0.001 0.000 2.375 67 L HA 0.366 4.708 4.340 0.004 0.000 0.271 67 L C 1.230 178.102 176.870 0.003 0.000 1.107 67 L CA -1.001 53.840 54.840 0.002 0.000 0.806 67 L CB 0.795 42.857 42.059 0.005 0.000 1.146 67 L HN 0.152 nan 8.230 nan 0.000 0.447 68 D N 0.579 120.980 120.400 0.003 0.000 2.371 68 D HA -0.018 4.625 4.640 0.004 0.000 0.242 68 D C 0.694 176.996 176.300 0.004 0.000 1.218 68 D CA -0.393 53.608 54.000 0.003 0.000 0.945 68 D CB 0.712 41.513 40.800 0.002 0.000 1.137 68 D HN 0.342 nan 8.370 nan 0.000 0.464 69 E N -0.087 120.115 120.200 0.004 0.000 2.077 69 E HA -0.149 4.203 4.350 0.004 0.000 0.193 69 E C 1.389 177.992 176.600 0.005 0.000 0.989 69 E CA 1.069 57.472 56.400 0.005 0.000 0.800 69 E CB -0.297 29.405 29.700 0.004 0.000 0.746 69 E HN 0.510 nan 8.360 nan 0.000 0.452 70 D N 0.065 120.467 120.400 0.004 0.000 2.144 70 D HA -0.067 4.576 4.640 0.004 0.000 0.199 70 D C 2.008 178.310 176.300 0.004 0.000 0.984 70 D CA 0.939 54.941 54.000 0.004 0.000 0.834 70 D CB -0.183 40.619 40.800 0.003 0.000 0.955 70 D HN -0.000 nan 8.370 nan 0.000 0.465 71 S N 0.141 115.843 115.700 0.005 0.000 2.355 71 S HA -0.066 4.406 4.470 0.004 0.000 0.222 71 S C 2.187 176.791 174.600 0.007 0.000 1.031 71 S CA 0.444 58.648 58.200 0.005 0.000 0.993 71 S CB -0.132 63.071 63.200 0.005 0.000 0.859 71 S HN 0.262 nan 8.310 nan 0.000 0.453 72 I N 1.102 121.677 120.570 0.008 0.000 2.264 72 I HA -0.192 3.981 4.170 0.004 0.000 0.248 72 I C 2.283 178.407 176.117 0.012 0.000 1.111 72 I CA 0.782 62.089 61.300 0.011 0.000 1.382 72 I CB -0.293 37.714 38.000 0.011 0.000 1.060 72 I HN 0.223 nan 8.210 nan 0.000 0.418 73 L N 0.594 121.822 121.223 0.009 0.000 2.027 73 L HA -0.171 4.172 4.340 0.004 0.000 0.206 73 L C 2.307 179.182 176.870 0.008 0.000 1.074 73 L CA 1.796 56.641 54.840 0.009 0.000 0.745 73 L CB -0.467 41.596 42.059 0.007 0.000 0.898 73 L HN 0.124 nan 8.230 nan 0.000 0.433 74 L N -1.137 120.090 121.223 0.006 0.000 2.079 74 L HA -0.262 4.081 4.340 0.004 0.000 0.210 74 L C 2.487 179.359 176.870 0.003 0.000 1.081 74 L CA 1.231 56.074 54.840 0.004 0.000 0.752 74 L CB -0.550 41.510 42.059 0.002 0.000 0.896 74 L HN 0.319 nan 8.230 nan 0.000 0.433 75 L N -0.718 120.509 121.223 0.006 0.000 2.261 75 L HA -0.239 4.103 4.340 0.004 0.000 0.216 75 L C 2.241 179.118 176.870 0.012 0.000 1.114 75 L CA 1.127 55.970 54.840 0.006 0.000 0.777 75 L CB -0.324 41.742 42.059 0.012 0.000 0.910 75 L HN 0.401 nan 8.230 nan 0.000 0.440 76 Q N -1.094 118.716 119.800 0.017 0.000 2.392 76 Q HA 0.145 4.487 4.340 0.004 0.000 0.203 76 Q C 0.400 176.412 176.000 0.021 0.000 0.917 76 Q CA -0.049 55.769 55.803 0.025 0.000 0.939 76 Q CB 0.315 29.067 28.738 0.024 0.000 1.063 76 Q HN 0.466 nan 8.270 nan 0.000 0.516 77 M N 1.129 120.736 119.600 0.012 0.000 2.242 77 M HA 0.127 4.609 4.480 0.004 0.000 0.344 77 M C -0.153 176.152 176.300 0.008 0.000 1.140 77 M CA -0.391 54.915 55.300 0.009 0.000 1.160 77 M CB 0.693 33.295 32.600 0.004 0.000 1.491 77 M HN -0.034 nan 8.290 nan 0.000 0.459 78 I N 5.097 125.674 120.570 0.010 0.000 2.517 78 I HA 0.159 4.331 4.170 0.004 0.000 0.285 78 I C -1.794 174.322 176.117 -0.001 0.000 1.106 78 I CA -2.656 58.650 61.300 0.010 0.000 1.402 78 I CB -0.547 37.462 38.000 0.014 0.000 1.399 78 I HN 0.349 nan 8.210 nan 0.000 0.535 79 P HA 0.110 nan 4.420 nan 0.000 0.276 79 P C -0.489 176.802 177.300 -0.015 0.000 1.252 79 P CA -0.730 62.359 63.100 -0.017 0.000 0.802 79 P CB 1.376 33.057 31.700 -0.032 0.000 1.035 80 L N 3.151 124.365 121.223 -0.016 0.000 2.334 80 L HA 0.218 4.560 4.340 0.004 0.000 0.286 80 L C 0.536 177.393 176.870 -0.021 0.000 1.108 80 L CA -0.132 54.698 54.840 -0.016 0.000 0.875 80 L CB -0.933 41.118 42.059 -0.013 0.000 1.246 80 L HN 0.403 nan 8.230 nan 0.000 0.439 81 R N 3.223 123.709 120.500 -0.024 0.000 2.615 81 R HA 0.589 4.931 4.340 0.004 0.000 0.270 81 R C 0.142 176.423 176.300 -0.030 0.000 1.081 81 R CA 0.122 56.203 56.100 -0.032 0.000 1.154 81 R CB 0.767 31.046 30.300 -0.035 0.000 1.063 81 R HN 0.855 nan 8.270 nan 0.000 0.519 82 G N 0.335 109.114 108.800 -0.035 0.000 2.372 82 G HA2 -0.115 3.847 3.960 0.004 0.000 0.207 82 G HA3 -0.115 3.847 3.960 0.004 0.000 0.207 82 G C 0.210 175.091 174.900 -0.030 0.000 1.473 82 G CA -0.416 44.666 45.100 -0.031 0.000 1.183 82 G HN 0.840 nan 8.290 nan 0.000 0.607 83 C N 0.922 120.201 119.300 -0.035 0.000 2.563 83 C HA 0.535 4.997 4.460 0.004 0.000 0.268 83 C C 1.385 176.360 174.990 -0.025 0.000 1.365 83 C CA -0.355 58.643 59.018 -0.034 0.000 1.754 83 C CB -1.141 26.572 27.740 -0.045 0.000 1.932 83 C HN 0.582 nan 8.230 nan 0.000 0.536 84 I N 2.871 123.427 120.570 -0.023 0.000 2.416 84 I HA 0.146 4.319 4.170 0.004 0.000 0.288 84 I C 1.386 177.491 176.117 -0.020 0.000 1.051 84 I CA 0.313 61.601 61.300 -0.020 0.000 1.375 84 I CB 0.705 38.690 38.000 -0.026 0.000 1.407 84 I HN 0.194 nan 8.210 nan 0.000 0.516 85 D N 4.042 124.433 120.400 -0.016 0.000 2.092 85 D HA -0.228 4.414 4.640 0.004 0.000 0.193 85 D C 0.604 176.894 176.300 -0.017 0.000 0.994 85 D CA 1.660 55.651 54.000 -0.014 0.000 0.828 85 D CB 0.248 41.042 40.800 -0.010 0.000 0.963 85 D HN 0.580 nan 8.370 nan 0.000 0.450 86 D N -1.521 118.865 120.400 -0.023 0.000 2.735 86 D HA 0.247 4.889 4.640 0.004 0.000 0.291 86 D C 0.037 176.313 176.300 -0.039 0.000 1.205 86 D CA -0.312 53.673 54.000 -0.025 0.000 0.777 86 D CB -0.087 40.701 40.800 -0.021 0.000 1.234 86 D HN 0.180 nan 8.370 nan 0.000 0.520 87 R N -0.051 120.424 120.500 -0.042 0.000 1.706 87 R HA -0.205 4.138 4.340 0.004 0.000 0.091 87 R C 0.039 176.265 176.300 -0.124 0.000 0.932 87 R CA 1.395 57.462 56.100 -0.054 0.000 1.944 87 R CB -1.385 28.894 30.300 -0.035 0.000 0.506 87 R HN 0.312 nan 8.270 nan 0.000 0.707 88 I N 2.892 123.362 120.570 -0.167 0.000 2.339 88 I HA 0.328 4.501 4.170 0.004 0.000 0.290 88 I C -2.107 173.917 176.117 -0.155 0.000 0.994 88 I CA -3.067 58.036 61.300 -0.328 0.000 1.191 88 I CB 0.743 38.559 38.000 -0.305 0.000 1.343 88 I HN -0.061 nan 8.210 nan 0.000 0.458 89 P HA 0.133 nan 4.420 nan 0.000 0.268 89 P C 0.990 178.345 177.300 0.091 0.000 1.205 89 P CA 0.048 63.163 63.100 0.025 0.000 0.771 89 P CB 0.581 32.332 31.700 0.084 0.000 0.858 90 T N -2.030 112.553 114.554 0.048 0.000 3.044 90 T HA 0.014 4.366 4.350 0.004 0.000 0.255 90 T C 0.523 175.248 174.700 0.043 0.000 1.073 90 T CA 0.161 62.275 62.100 0.022 0.000 1.125 90 T CB -0.541 68.325 68.868 -0.004 0.000 0.908 90 T HN 0.316 nan 8.240 nan 0.000 0.480 91 D N 2.852 123.296 120.400 0.073 0.000 2.383 91 D HA 0.223 4.866 4.640 0.004 0.000 0.252 91 D C -1.577 174.800 176.300 0.127 0.000 1.166 91 D CA -2.030 52.018 54.000 0.079 0.000 0.879 91 D CB 1.442 42.289 40.800 0.078 0.000 1.164 91 D HN -0.029 nan 8.370 nan 0.000 0.462 92 P HA -0.152 nan 4.420 nan 0.000 0.216 92 P C 1.093 178.487 177.300 0.156 0.000 1.153 92 P CA 1.379 64.553 63.100 0.122 0.000 0.858 92 P CB 0.126 31.864 31.700 0.063 0.000 0.789 93 T N -1.053 113.581 114.554 0.133 0.000 2.746 93 T HA -0.137 4.216 4.350 0.004 0.000 0.267 93 T C 1.799 176.651 174.700 0.254 0.000 1.039 93 T CA 1.483 63.677 62.100 0.157 0.000 1.142 93 T CB -0.719 68.236 68.868 0.145 0.000 0.866 93 T HN 0.112 nan 8.240 nan 0.000 0.444 94 M N -0.508 119.236 119.600 0.240 0.000 2.236 94 M HA 0.043 4.526 4.480 0.004 0.000 0.266 94 M C 2.176 178.647 176.300 0.285 0.000 1.070 94 M CA 1.246 56.715 55.300 0.282 0.000 1.137 94 M CB -0.390 32.304 32.600 0.158 0.000 1.378 94 M HN 0.207 nan 8.290 nan 0.000 0.426 95 Y N 1.675 122.062 120.300 0.145 0.000 2.165 95 Y HA -0.294 4.254 4.550 -0.002 0.000 0.286 95 Y C 2.552 178.543 175.900 0.153 0.000 1.155 95 Y CA 1.720 59.903 58.100 0.138 0.000 1.164 95 Y CB -0.175 38.331 38.460 0.076 0.000 0.978 95 Y HN 0.198 nan 8.280 nan 0.000 0.513 96 Q N -0.382 119.475 119.800 0.096 0.000 2.173 96 Q HA -0.234 4.109 4.340 0.004 0.000 0.208 96 Q C 2.154 178.009 176.000 -0.243 0.000 0.989 96 Q CA 2.080 57.823 55.803 -0.101 0.000 0.872 96 Q CB -0.842 27.767 28.738 -0.216 0.000 0.909 96 Q HN 0.597 nan 8.270 nan 0.000 0.420 97 F N -1.056 118.883 119.950 -0.018 0.000 2.186 97 F HA -0.204 4.324 4.527 0.002 0.000 0.299 97 F C 2.301 178.063 175.800 -0.063 0.000 1.090 97 F CA 1.025 59.012 58.000 -0.022 0.000 1.307 97 F CB -0.660 38.343 39.000 0.005 0.000 1.019 97 F HN 0.100 nan 8.300 nan 0.000 0.489 98 Y N 1.173 121.409 120.300 -0.107 0.000 2.181 98 Y HA -0.252 4.302 4.550 0.007 0.000 0.288 98 Y C 2.476 178.198 175.900 -0.296 0.000 1.146 98 Y CA 1.983 59.936 58.100 -0.244 0.000 1.164 98 Y CB -0.571 37.638 38.460 -0.419 0.000 0.982 98 Y HN 0.180 nan 8.280 nan 0.000 0.515 99 E N -0.167 119.796 120.200 -0.395 0.000 2.110 99 E HA -0.260 4.093 4.350 0.004 0.000 0.193 99 E C 2.094 178.598 176.600 -0.160 0.000 0.988 99 E CA 1.637 57.881 56.400 -0.259 0.000 0.804 99 E CB -0.236 29.424 29.700 -0.066 0.000 0.745 99 E HN 0.579 nan 8.360 nan 0.000 0.458 100 M N 0.267 119.811 119.600 -0.095 0.000 2.149 100 M HA -0.200 4.282 4.480 0.004 0.000 0.261 100 M C 2.211 178.521 176.300 0.018 0.000 1.064 100 M CA 1.313 56.630 55.300 0.028 0.000 1.102 100 M CB -0.143 32.485 32.600 0.047 0.000 1.369 100 M HN 0.220 nan 8.290 nan 0.000 0.408 101 L N -0.782 120.373 121.223 -0.114 0.000 2.109 101 L HA -0.180 4.163 4.340 0.004 0.000 0.207 101 L C 2.674 179.404 176.870 -0.234 0.000 1.086 101 L CA 0.897 55.638 54.840 -0.164 0.000 0.760 101 L CB -0.795 41.124 42.059 -0.234 0.000 0.910 101 L HN 0.346 nan 8.230 nan 0.000 0.437 102 Q N -0.257 119.326 119.800 -0.363 0.000 2.170 102 Q HA -0.128 4.214 4.340 0.004 0.000 0.203 102 Q C 2.305 178.196 176.000 -0.180 0.000 0.976 102 Q CA 1.286 56.921 55.803 -0.279 0.000 0.858 102 Q CB -0.076 28.500 28.738 -0.270 0.000 0.907 102 Q HN 0.408 nan 8.270 nan 0.000 0.433 103 V N -1.229 118.577 119.914 -0.181 0.000 2.426 103 V HA -0.142 3.980 4.120 0.004 0.000 0.242 103 V C 1.185 177.029 176.094 -0.417 0.000 1.036 103 V CA 1.300 63.420 62.300 -0.300 0.000 1.044 103 V CB -0.324 31.292 31.823 -0.345 0.000 0.688 103 V HN 0.259 nan 8.190 nan 0.000 0.462 104 Y N 0.312 120.571 120.300 -0.067 0.000 2.481 104 Y HA 0.365 4.917 4.550 0.004 0.000 0.247 104 Y C 2.208 178.076 175.900 -0.054 0.000 1.151 104 Y CA 0.313 58.383 58.100 -0.050 0.000 1.238 104 Y CB 0.125 38.563 38.460 -0.038 0.000 1.179 104 Y HN 0.214 nan 8.280 nan 0.000 0.524 105 G N 0.459 109.273 108.800 0.024 0.000 2.446 105 G HA2 -0.334 3.629 3.960 0.004 0.000 0.217 105 G HA3 -0.334 3.629 3.960 0.004 0.000 0.217 105 G C 1.787 176.687 174.900 -0.001 0.000 1.168 105 G CA 1.954 47.051 45.100 -0.006 0.000 0.771 105 G HN 0.418 nan 8.290 nan 0.000 0.551 106 T N -1.716 112.834 114.554 -0.007 0.000 2.904 106 T HA -0.060 4.292 4.350 0.004 0.000 0.267 106 T C 2.319 177.030 174.700 0.018 0.000 1.059 106 T CA 1.895 63.996 62.100 0.001 0.000 1.137 106 T CB -0.632 68.233 68.868 -0.005 0.000 0.879 106 T HN 0.172 nan 8.240 nan 0.000 0.467 107 T N 2.546 117.127 114.554 0.044 0.000 2.746 107 T HA 0.095 4.448 4.350 0.004 0.000 0.267 107 T C 1.898 176.633 174.700 0.058 0.000 1.039 107 T CA 1.127 63.276 62.100 0.081 0.000 1.142 107 T CB -0.543 68.439 68.868 0.190 0.000 0.866 107 T HN 0.281 nan 8.240 nan 0.000 0.444 108 L N 0.784 122.039 121.223 0.054 0.000 2.012 108 L HA -0.146 4.197 4.340 0.004 0.000 0.210 108 L C 2.703 179.537 176.870 -0.061 0.000 1.073 108 L CA 1.509 56.353 54.840 0.006 0.000 0.748 108 L CB -0.502 41.560 42.059 0.005 0.000 0.891 108 L HN 0.231 nan 8.230 nan 0.000 0.431 109 K N 0.376 120.728 120.400 -0.080 0.000 2.009 109 K HA -0.237 4.086 4.320 0.004 0.000 0.210 109 K C 2.161 178.616 176.600 -0.242 0.000 1.049 109 K CA 1.624 57.793 56.287 -0.197 0.000 0.929 109 K CB -0.197 32.253 32.500 -0.083 0.000 0.714 109 K HN 0.255 nan 8.250 nan 0.000 0.440 110 A N 1.333 124.122 122.820 -0.052 0.000 1.883 110 A HA -0.156 4.167 4.320 0.004 0.000 0.217 110 A C 2.178 179.776 177.584 0.023 0.000 1.186 110 A CA 1.612 53.664 52.037 0.026 0.000 0.624 110 A CB -0.642 18.385 19.000 0.045 0.000 0.822 110 A HN 0.376 nan 8.150 nan 0.000 0.444 111 L N -0.837 120.391 121.223 0.009 0.000 2.179 111 L HA -0.089 4.253 4.340 0.004 0.000 0.208 111 L C 2.497 179.405 176.870 0.064 0.000 1.096 111 L CA 0.570 55.429 54.840 0.032 0.000 0.779 111 L CB -0.478 41.602 42.059 0.035 0.000 0.922 111 L HN 0.236 nan 8.230 nan 0.000 0.443 112 V N -0.398 119.528 119.914 0.020 0.000 2.255 112 V HA -0.326 3.797 4.120 0.004 0.000 0.247 112 V C 2.575 178.738 176.094 0.115 0.000 1.051 112 V CA 1.801 64.144 62.300 0.073 0.000 1.018 112 V CB -0.764 30.976 31.823 -0.139 0.000 0.641 112 V HN 0.451 nan 8.190 nan 0.000 0.445 113 H N -0.228 118.904 119.070 0.103 0.000 2.353 113 H HA -0.161 4.397 4.556 0.004 0.000 0.300 113 H C 2.314 177.673 175.328 0.052 0.000 1.090 113 H CA 1.895 57.993 56.048 0.084 0.000 1.327 113 H CB -0.248 29.555 29.762 0.068 0.000 1.383 113 H HN 0.598 nan 8.280 nan 0.000 0.508 114 E N 1.158 121.444 120.200 0.144 0.000 2.031 114 E HA -0.151 4.202 4.350 0.004 0.000 0.193 114 E C 1.913 178.502 176.600 -0.019 0.000 0.994 114 E CA 1.262 57.696 56.400 0.056 0.000 0.800 114 E CB 0.192 29.912 29.700 0.032 0.000 0.752 114 E HN 0.365 nan 8.360 nan 0.000 0.447 115 K N -1.090 119.275 120.400 -0.059 0.000 2.116 115 K HA -0.046 4.277 4.320 0.004 0.000 0.203 115 K C 1.714 178.011 176.600 -0.505 0.000 1.052 115 K CA 1.238 57.345 56.287 -0.301 0.000 0.952 115 K CB 0.063 32.312 32.500 -0.418 0.000 0.729 115 K HN 0.162 nan 8.250 nan 0.000 0.446 116 F N -0.698 119.088 119.950 -0.274 0.000 2.537 116 F HA 0.271 4.801 4.527 0.005 0.000 0.277 116 F C 1.187 176.719 175.800 -0.447 0.000 1.013 116 F CA 0.341 57.976 58.000 -0.608 0.000 1.332 116 F CB 0.794 39.046 39.000 -1.248 0.000 1.108 116 F HN 0.127 nan 8.300 nan 0.000 0.679 117 G N -0.062 108.767 108.800 0.048 0.000 2.315 117 G HA2 -0.032 3.931 3.960 0.004 0.000 0.296 117 G HA3 -0.032 3.931 3.960 0.004 0.000 0.296 117 G C -1.852 173.273 174.900 0.376 0.000 1.289 117 G CA -0.923 44.302 45.100 0.208 0.000 0.996 117 G HN -0.010 nan 8.290 nan 0.000 0.487 118 D N 0.472 121.022 120.400 0.249 0.000 2.399 118 D HA 0.588 5.231 4.640 0.004 0.000 0.241 118 D C 0.991 177.492 176.300 0.335 0.000 1.133 118 D CA 2.316 56.404 54.000 0.146 0.000 0.890 118 D CB 0.881 41.676 40.800 -0.008 0.000 1.201 118 D HN 1.913 nan 8.370 nan 0.000 0.432 119 G N 1.226 110.215 108.800 0.315 0.000 2.255 119 G HA2 0.105 4.068 3.960 0.004 0.000 0.216 119 G HA3 0.105 4.068 3.960 0.004 0.000 0.216 119 G C -0.883 174.167 174.900 0.252 0.000 1.307 119 G CA -0.203 45.028 45.100 0.218 0.000 1.162 119 G HN 0.910 nan 8.290 nan 0.000 0.494 120 I N -2.361 118.287 120.570 0.131 0.000 2.969 120 I HA 0.781 4.953 4.170 0.004 0.000 0.307 120 I C -0.637 175.502 176.117 0.036 0.000 1.149 120 I CA -1.611 59.727 61.300 0.062 0.000 1.008 120 I CB 2.121 40.120 38.000 -0.001 0.000 1.232 120 I HN 0.447 nan 8.210 nan 0.000 0.435 121 I N 2.757 123.298 120.570 -0.048 0.000 2.337 121 I HA 0.201 4.373 4.170 0.004 0.000 0.291 121 I C 0.730 176.810 176.117 -0.062 0.000 1.046 121 I CA 0.149 61.397 61.300 -0.088 0.000 1.324 121 I CB 0.908 38.822 38.000 -0.142 0.000 1.409 121 I HN 0.695 nan 8.210 nan 0.000 0.494 122 S N 4.633 120.312 115.700 -0.035 0.000 2.533 122 S HA 0.317 4.790 4.470 0.004 0.000 0.282 122 S C 1.134 175.682 174.600 -0.086 0.000 1.304 122 S CA -0.204 57.971 58.200 -0.041 0.000 1.063 122 S CB 0.735 63.933 63.200 -0.003 0.000 0.881 122 S HN 0.735 nan 8.310 nan 0.000 0.493 123 A N 5.644 128.328 122.820 -0.227 0.000 2.251 123 A HA 0.194 4.517 4.320 0.004 0.000 0.209 123 A C 1.461 178.933 177.584 -0.186 0.000 1.187 123 A CA 0.204 51.944 52.037 -0.495 0.000 0.823 123 A CB -0.227 18.491 19.000 -0.469 0.000 0.846 123 A HN 0.797 nan 8.150 nan 0.000 0.486 124 I N -0.690 119.868 120.570 -0.019 0.000 2.681 124 I HA 0.025 4.198 4.170 0.004 0.000 0.247 124 I C 0.584 176.777 176.117 0.127 0.000 1.091 124 I CA 0.575 61.907 61.300 0.053 0.000 1.442 124 I CB -1.066 36.942 38.000 0.014 0.000 1.219 124 I HN 0.276 nan 8.210 nan 0.000 0.451 125 N N 1.999 120.762 118.700 0.105 0.000 2.605 125 N HA 0.077 4.819 4.740 0.004 0.000 0.258 125 N C -1.472 174.151 175.510 0.189 0.000 1.156 125 N CA 0.124 53.237 53.050 0.105 0.000 1.008 125 N CB -0.447 38.073 38.487 0.055 0.000 1.354 125 N HN 0.048 nan 8.380 nan 0.000 0.509 126 F N 1.740 121.690 119.950 -0.001 0.000 2.650 126 F HA 0.449 4.980 4.527 0.007 0.000 0.310 126 F C -1.469 174.337 175.800 0.010 0.000 1.112 126 F CA -0.766 57.234 58.000 -0.000 0.000 0.986 126 F CB 1.271 40.269 39.000 -0.003 0.000 1.285 126 F HN 0.046 nan 8.300 nan 0.000 0.440 127 K N 5.318 125.201 120.400 -0.862 0.000 2.469 127 K HA 0.763 5.086 4.320 0.004 0.000 0.254 127 K C -1.852 174.132 176.600 -1.027 0.000 0.939 127 K CA -1.028 54.858 56.287 -0.669 0.000 0.812 127 K CB 2.822 35.132 32.500 -0.317 0.000 1.301 127 K HN 0.549 nan 8.250 nan 0.000 0.433 128 L N -0.596 120.279 121.223 -0.580 0.000 2.350 128 L HA 0.717 5.060 4.340 0.004 0.000 0.260 128 L C -1.312 175.464 176.870 -0.157 0.000 1.015 128 L CA -0.354 54.280 54.840 -0.345 0.000 0.821 128 L CB 1.997 43.952 42.059 -0.173 0.000 1.370 128 L HN 0.751 nan 8.230 nan 0.000 0.416 129 D N 0.530 120.867 120.400 -0.104 0.000 2.609 129 D HA 0.522 5.164 4.640 0.004 0.000 0.239 129 D C -1.584 174.699 176.300 -0.027 0.000 1.229 129 D CA -0.462 53.505 54.000 -0.056 0.000 0.808 129 D CB 2.397 43.167 40.800 -0.050 0.000 1.448 129 D HN 0.505 nan 8.370 nan 0.000 0.433 130 V N 1.010 120.917 119.914 -0.011 0.000 2.444 130 V HA 0.408 4.530 4.120 0.004 0.000 0.294 130 V C -0.158 175.946 176.094 0.017 0.000 1.022 130 V CA -0.656 61.652 62.300 0.013 0.000 0.850 130 V CB 1.541 33.373 31.823 0.016 0.000 0.992 130 V HN 0.419 nan 8.190 nan 0.000 0.426 131 K N 3.510 123.923 120.400 0.022 0.000 2.316 131 K HA 0.525 4.848 4.320 0.004 0.000 0.251 131 K C -0.739 175.876 176.600 0.026 0.000 0.934 131 K CA -0.922 55.377 56.287 0.020 0.000 0.802 131 K CB 3.057 35.564 32.500 0.012 0.000 1.171 131 K HN 0.540 nan 8.250 nan 0.000 0.426 132 K N 2.529 122.943 120.400 0.025 0.000 2.227 132 K HA 0.288 4.611 4.320 0.004 0.000 0.280 132 K C -0.660 175.951 176.600 0.019 0.000 1.041 132 K CA -0.534 55.768 56.287 0.025 0.000 0.905 132 K CB 0.996 33.512 32.500 0.027 0.000 1.068 132 K HN 0.479 nan 8.250 nan 0.000 0.470 133 V N 0.894 120.818 119.914 0.017 0.000 2.656 133 V HA 0.692 4.815 4.120 0.004 0.000 0.307 133 V C -0.198 175.904 176.094 0.012 0.000 1.051 133 V CA -1.083 61.225 62.300 0.013 0.000 0.893 133 V CB 1.249 33.078 31.823 0.010 0.000 0.999 133 V HN 0.878 nan 8.190 nan 0.000 0.426 134 A N 2.922 125.748 122.820 0.010 0.000 2.511 134 A HA 0.330 4.653 4.320 0.004 0.000 0.242 134 A C 0.231 177.820 177.584 0.008 0.000 1.069 134 A CA 0.242 52.285 52.037 0.009 0.000 0.763 134 A CB 0.034 19.039 19.000 0.008 0.000 1.001 134 A HN 1.048 nan 8.150 nan 0.000 0.498 135 D N 2.862 123.267 120.400 0.008 0.000 2.280 135 D HA 0.299 4.942 4.640 0.004 0.000 0.243 135 D C -1.601 174.702 176.300 0.005 0.000 1.129 135 D CA -1.798 52.206 54.000 0.006 0.000 0.848 135 D CB 1.367 42.171 40.800 0.007 0.000 1.107 135 D HN 0.152 nan 8.370 nan 0.000 0.471 136 P HA -0.118 nan 4.420 nan 0.000 0.217 136 P C 0.566 177.868 177.300 0.004 0.000 1.148 136 P CA 1.036 64.138 63.100 0.004 0.000 0.828 136 P CB 0.259 31.961 31.700 0.003 0.000 0.783 137 E N -0.664 119.538 120.200 0.004 0.000 2.516 137 E HA 0.216 4.568 4.350 0.004 0.000 0.199 137 E C 0.683 177.286 176.600 0.005 0.000 1.069 137 E CA 0.262 56.664 56.400 0.004 0.000 0.876 137 E CB -0.359 29.344 29.700 0.004 0.000 0.843 137 E HN 0.206 nan 8.360 nan 0.000 0.530 138 G N -0.200 108.603 108.800 0.005 0.000 2.697 138 G HA2 0.186 4.149 3.960 0.004 0.000 0.686 138 G HA3 0.186 4.149 3.960 0.004 0.000 0.686 138 G C 0.211 175.115 174.900 0.007 0.000 1.179 138 G CA -0.639 44.465 45.100 0.006 0.000 0.765 138 G HN 0.553 nan 8.290 nan 0.000 0.649 139 G N 0.651 109.456 108.800 0.008 0.000 2.584 139 G HA2 0.305 4.268 3.960 0.004 0.000 0.229 139 G HA3 0.305 4.268 3.960 0.004 0.000 0.229 139 G C -0.236 174.670 174.900 0.010 0.000 1.320 139 G CA 0.783 45.888 45.100 0.010 0.000 0.891 139 G HN 1.817 nan 8.290 nan 0.000 0.573 140 E N -0.164 120.043 120.200 0.012 0.000 2.317 140 E HA 0.691 5.043 4.350 0.004 0.000 0.270 140 E C -0.267 176.342 176.600 0.014 0.000 0.885 140 E CA -0.971 55.438 56.400 0.014 0.000 0.760 140 E CB 2.157 31.868 29.700 0.018 0.000 1.227 140 E HN 0.637 nan 8.360 nan 0.000 0.434 141 R N 0.558 121.067 120.500 0.015 0.000 2.803 141 R HA 0.719 5.062 4.340 0.004 0.000 0.276 141 R C -0.989 175.326 176.300 0.024 0.000 0.978 141 R CA -1.083 55.026 56.100 0.016 0.000 0.939 141 R CB 1.967 32.273 30.300 0.010 0.000 1.179 141 R HN 0.540 nan 8.270 nan 0.000 0.472 142 A N 1.865 124.704 122.820 0.031 0.000 2.292 142 A HA 0.494 4.816 4.320 0.004 0.000 0.319 142 A C -0.406 177.204 177.584 0.044 0.000 1.206 142 A CA -0.617 51.449 52.037 0.048 0.000 0.835 142 A CB 1.012 20.060 19.000 0.080 0.000 1.164 142 A HN 0.404 nan 8.150 nan 0.000 0.505 143 V N 4.576 124.513 119.914 0.039 0.000 2.328 143 V HA 0.307 4.429 4.120 0.004 0.000 0.278 143 V C -0.336 175.783 176.094 0.042 0.000 1.021 143 V CA 0.007 62.327 62.300 0.033 0.000 0.838 143 V CB 0.634 32.467 31.823 0.016 0.000 0.999 143 V HN 0.726 nan 8.190 nan 0.000 0.447 144 I N 4.089 124.697 120.570 0.062 0.000 2.339 144 I HA 0.368 4.540 4.170 0.004 0.000 0.290 144 I C 0.332 176.474 176.117 0.042 0.000 0.994 144 I CA 0.137 61.478 61.300 0.067 0.000 1.191 144 I CB 1.828 39.916 38.000 0.147 0.000 1.343 144 I HN 0.487 nan 8.210 nan 0.000 0.458 145 T N 7.584 122.141 114.554 0.006 0.000 2.756 145 T HA 0.510 4.863 4.350 0.004 0.000 0.290 145 T C -0.127 174.548 174.700 -0.042 0.000 0.985 145 T CA -0.455 61.637 62.100 -0.014 0.000 0.955 145 T CB 0.448 69.296 68.868 -0.034 0.000 0.930 145 T HN 0.261 nan 8.240 nan 0.000 0.451 146 L N 3.807 125.039 121.223 0.015 0.000 2.265 146 L HA 0.500 4.843 4.340 0.004 0.000 0.289 146 L C -0.022 176.865 176.870 0.029 0.000 1.033 146 L CA -0.736 54.151 54.840 0.077 0.000 0.814 146 L CB 0.738 42.952 42.059 0.258 0.000 1.203 146 L HN 0.522 nan 8.230 nan 0.000 0.423 147 D N 3.242 123.540 120.400 -0.169 0.000 2.420 147 D HA 0.504 5.147 4.640 0.004 0.000 0.255 147 D C -0.303 175.992 176.300 -0.008 0.000 1.185 147 D CA -0.158 53.786 54.000 -0.093 0.000 0.904 147 D CB 1.629 42.338 40.800 -0.152 0.000 1.102 147 D HN 0.580 nan 8.370 nan 0.000 0.534 148 G N 2.095 110.986 108.800 0.153 0.000 2.542 148 G HA2 0.439 4.402 3.960 0.004 0.000 0.311 148 G HA3 0.439 4.402 3.960 0.004 0.000 0.311 148 G C -0.590 174.363 174.900 0.088 0.000 1.298 148 G CA -0.867 44.366 45.100 0.221 0.000 0.973 148 G HN 0.309 nan 8.290 nan 0.000 0.487 149 K N 0.566 121.015 120.400 0.082 0.000 2.401 149 K HA 0.207 4.530 4.320 0.004 0.000 0.278 149 K C -0.596 176.023 176.600 0.031 0.000 1.018 149 K CA -0.460 55.862 56.287 0.058 0.000 0.981 149 K CB 0.270 32.796 32.500 0.043 0.000 0.933 149 K HN 0.440 nan 8.250 nan 0.000 0.477 150 Y N 5.442 125.678 120.300 -0.107 0.000 2.402 150 Y HA 0.292 4.844 4.550 0.004 0.000 0.333 150 Y C -1.049 174.827 175.900 -0.040 0.000 1.076 150 Y CA -0.475 57.528 58.100 -0.162 0.000 1.299 150 Y CB 0.310 38.678 38.460 -0.155 0.000 1.197 150 Y HN 0.417 nan 8.280 nan 0.000 0.517 151 L N 10.034 130.953 121.223 -0.507 0.000 2.316 151 L HA 0.445 4.788 4.340 0.004 0.000 0.280 151 L C -2.373 174.066 176.870 -0.718 0.000 1.006 151 L CA -2.182 52.360 54.840 -0.497 0.000 0.836 151 L CB 1.648 43.578 42.059 -0.216 0.000 1.221 151 L HN 0.531 nan 8.230 nan 0.000 0.418 152 P HA 0.122 nan 4.420 nan 0.000 0.278 152 P C -0.508 176.712 177.300 -0.133 0.000 1.238 152 P CA -0.257 62.571 63.100 -0.454 0.000 0.794 152 P CB 1.158 32.714 31.700 -0.241 0.000 0.955 153 T N 3.702 118.252 114.554 -0.007 0.000 2.738 153 T HA 0.274 4.626 4.350 0.004 0.000 0.298 153 T C 0.089 174.826 174.700 0.062 0.000 0.962 153 T CA -0.321 61.801 62.100 0.037 0.000 0.972 153 T CB 0.090 68.991 68.868 0.055 0.000 0.928 153 T HN 0.264 nan 8.240 nan 0.000 0.474 154 K N 3.482 123.927 120.400 0.076 0.000 2.259 154 K HA 0.572 4.894 4.320 0.004 0.000 0.249 154 K C -2.435 174.245 176.600 0.135 0.000 0.942 154 K CA -2.039 54.301 56.287 0.088 0.000 0.816 154 K CB 1.004 33.551 32.500 0.077 0.000 1.155 154 K HN 0.293 nan 8.250 nan 0.000 0.428 155 P HA 0.024 nan 4.420 nan 0.000 0.268 155 P C -0.995 176.379 177.300 0.123 0.000 1.208 155 P CA -0.012 63.100 63.100 0.020 0.000 0.777 155 P CB 0.228 31.909 31.700 -0.032 0.000 0.875 156 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 57.998 58.000 -0.003 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