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 2iuo_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.630 125.205 120.570 0.007 0.000 2.752 2 I HA 0.159 4.331 4.170 0.004 0.000 0.287 2 I C -0.595 175.527 176.117 0.008 0.000 1.188 2 I CA 0.590 61.896 61.300 0.010 0.000 1.427 2 I CB 0.314 38.320 38.000 0.010 0.000 1.365 2 I HN 0.601 nan 8.210 nan 0.000 0.585 3 Q N 6.027 125.832 119.800 0.009 0.000 2.347 3 Q HA 0.465 4.808 4.340 0.004 0.000 0.271 3 Q C -1.094 174.910 176.000 0.006 0.000 1.064 3 Q CA -0.708 55.099 55.803 0.006 0.000 0.800 3 Q CB 2.159 30.901 28.738 0.006 0.000 1.304 3 Q HN 0.750 nan 8.270 nan 0.000 0.438 4 S N 1.069 116.771 115.700 0.003 0.000 2.599 4 S HA 0.650 5.123 4.470 0.004 0.000 0.287 4 S C -0.507 174.093 174.600 -0.001 0.000 1.105 4 S CA -0.859 57.342 58.200 0.002 0.000 0.899 4 S CB 2.425 65.626 63.200 0.002 0.000 1.100 4 S HN 0.364 nan 8.310 nan 0.000 0.482 5 Q N 0.744 120.542 119.800 -0.003 0.000 2.215 5 Q HA 0.518 4.860 4.340 0.004 0.000 0.256 5 Q C 0.583 176.580 176.000 -0.005 0.000 0.972 5 Q CA -0.537 55.263 55.803 -0.004 0.000 0.889 5 Q CB 1.771 30.505 28.738 -0.007 0.000 1.281 5 Q HN 0.933 nan 8.270 nan 0.000 0.456 6 I N -2.430 118.136 120.570 -0.005 0.000 4.439 6 I HA 0.350 4.522 4.170 0.004 0.000 0.331 6 I C 0.034 176.147 176.117 -0.007 0.000 1.345 6 I CA -0.221 61.076 61.300 -0.006 0.000 1.193 6 I CB 0.713 38.711 38.000 -0.005 0.000 1.221 6 I HN 0.267 nan 8.210 nan 0.000 0.429 7 N N 2.108 120.804 118.700 -0.007 0.000 2.491 7 N HA 0.275 5.017 4.740 0.004 0.000 0.274 7 N C 0.937 176.442 175.510 -0.008 0.000 1.023 7 N CA -0.817 52.229 53.050 -0.007 0.000 0.902 7 N CB 1.422 39.906 38.487 -0.006 0.000 1.267 7 N HN 0.278 nan 8.380 nan 0.000 0.503 8 R N 2.815 123.309 120.500 -0.010 0.000 2.159 8 R HA -0.097 4.245 4.340 0.004 0.000 0.237 8 R C 0.273 176.566 176.300 -0.011 0.000 1.131 8 R CA 1.089 57.181 56.100 -0.013 0.000 0.982 8 R CB -0.350 29.942 30.300 -0.015 0.000 0.868 8 R HN 0.376 nan 8.270 nan 0.000 0.453 9 N N 1.150 119.846 118.700 -0.008 0.000 2.289 9 N HA -0.094 4.649 4.740 0.004 0.000 0.184 9 N C 1.667 177.174 175.510 -0.005 0.000 1.016 9 N CA 1.059 54.105 53.050 -0.006 0.000 0.872 9 N CB -0.108 38.376 38.487 -0.005 0.000 0.973 9 N HN 0.245 nan 8.380 nan 0.000 0.433 10 I N 1.118 121.685 120.570 -0.005 0.000 2.142 10 I HA -0.198 3.975 4.170 0.004 0.000 0.240 10 I C 2.117 178.232 176.117 -0.005 0.000 1.078 10 I CA 1.201 62.498 61.300 -0.004 0.000 1.343 10 I CB -0.743 37.255 38.000 -0.004 0.000 1.046 10 I HN 0.110 nan 8.210 nan 0.000 0.405 11 R N 0.448 120.944 120.500 -0.008 0.000 2.148 11 R HA 0.034 4.376 4.340 0.004 0.000 0.223 11 R C 2.268 178.562 176.300 -0.009 0.000 1.088 11 R CA 0.652 56.746 56.100 -0.010 0.000 0.985 11 R CB -0.472 29.818 30.300 -0.017 0.000 0.880 11 R HN 0.407 nan 8.270 nan 0.000 0.451 12 L N 0.429 121.647 121.223 -0.009 0.000 2.109 12 L HA -0.125 4.218 4.340 0.004 0.000 0.207 12 L C 1.653 178.523 176.870 -0.000 0.000 1.086 12 L CA 0.986 55.822 54.840 -0.006 0.000 0.760 12 L CB -0.377 41.677 42.059 -0.008 0.000 0.910 12 L HN -0.002 nan 8.230 nan 0.000 0.437 13 D N 0.231 120.631 120.400 -0.000 0.000 2.144 13 D HA -0.174 4.468 4.640 0.004 0.000 0.199 13 D C 2.053 178.356 176.300 0.004 0.000 0.984 13 D CA 1.008 55.009 54.000 0.002 0.000 0.834 13 D CB -0.068 40.733 40.800 0.001 0.000 0.955 13 D HN 0.125 nan 8.370 nan 0.000 0.465 14 L N 0.789 122.014 121.223 0.003 0.000 2.093 14 L HA -0.029 4.313 4.340 0.004 0.000 0.208 14 L C 2.046 178.923 176.870 0.011 0.000 1.085 14 L CA 1.640 56.483 54.840 0.006 0.000 0.755 14 L CB -0.757 41.304 42.059 0.003 0.000 0.904 14 L HN -0.033 nan 8.230 nan 0.000 0.435 15 A N -0.759 122.068 122.820 0.012 0.000 1.902 15 A HA -0.204 4.118 4.320 0.004 0.000 0.217 15 A C 1.980 179.583 177.584 0.032 0.000 1.181 15 A CA 1.766 53.817 52.037 0.024 0.000 0.623 15 A CB -0.810 18.200 19.000 0.015 0.000 0.818 15 A HN 0.531 nan 8.150 nan 0.000 0.443 16 D N 0.277 120.690 120.400 0.022 0.000 2.123 16 D HA -0.108 4.535 4.640 0.004 0.000 0.196 16 D C 2.235 178.547 176.300 0.018 0.000 0.992 16 D CA 1.602 55.615 54.000 0.022 0.000 0.833 16 D CB -0.475 40.333 40.800 0.014 0.000 0.954 16 D HN 0.436 nan 8.370 nan 0.000 0.455 17 A N 0.850 123.678 122.820 0.014 0.000 1.877 17 A HA -0.144 4.179 4.320 0.004 0.000 0.216 17 A C 2.423 180.013 177.584 0.010 0.000 1.186 17 A CA 0.925 52.968 52.037 0.010 0.000 0.620 17 A CB -0.765 18.239 19.000 0.007 0.000 0.822 17 A HN 0.187 nan 8.150 nan 0.000 0.443 18 I N -0.255 120.326 120.570 0.018 0.000 2.208 18 I HA -0.282 3.891 4.170 0.004 0.000 0.245 18 I C 2.355 178.481 176.117 0.016 0.000 1.097 18 I CA 1.238 62.551 61.300 0.021 0.000 1.363 18 I CB -0.312 37.712 38.000 0.040 0.000 1.051 18 I HN 0.310 nan 8.210 nan 0.000 0.413 19 L N -0.296 120.946 121.223 0.032 0.000 2.083 19 L HA -0.217 4.125 4.340 0.004 0.000 0.209 19 L C 2.526 179.394 176.870 -0.004 0.000 1.083 19 L CA 0.818 55.674 54.840 0.026 0.000 0.752 19 L CB -0.459 41.637 42.059 0.060 0.000 0.899 19 L HN 0.296 nan 8.230 nan 0.000 0.433 20 L N -0.807 120.417 121.223 0.001 0.000 2.027 20 L HA -0.174 4.168 4.340 0.004 0.000 0.206 20 L C 2.737 179.596 176.870 -0.017 0.000 1.074 20 L CA 1.815 56.651 54.840 -0.007 0.000 0.745 20 L CB -0.580 41.478 42.059 -0.001 0.000 0.898 20 L HN 0.120 nan 8.230 nan 0.000 0.433 21 S N -0.492 115.198 115.700 -0.016 0.000 2.359 21 S HA -0.334 4.139 4.470 0.004 0.000 0.223 21 S C 2.222 176.797 174.600 -0.041 0.000 1.039 21 S CA 2.040 60.226 58.200 -0.023 0.000 1.042 21 S CB -0.422 62.768 63.200 -0.017 0.000 0.915 21 S HN 0.536 nan 8.310 nan 0.000 0.439 22 K N 0.470 120.835 120.400 -0.058 0.000 2.074 22 K HA -0.122 4.201 4.320 0.004 0.000 0.209 22 K C 2.119 178.659 176.600 -0.100 0.000 1.048 22 K CA 1.444 57.667 56.287 -0.105 0.000 0.926 22 K CB -0.540 31.856 32.500 -0.174 0.000 0.713 22 K HN 0.404 nan 8.250 nan 0.000 0.444 23 A N 1.280 124.057 122.820 -0.073 0.000 1.898 23 A HA -0.139 4.184 4.320 0.004 0.000 0.216 23 A C 1.906 179.465 177.584 -0.043 0.000 1.181 23 A CA 1.582 53.585 52.037 -0.057 0.000 0.620 23 A CB -0.361 18.619 19.000 -0.034 0.000 0.819 23 A HN 0.320 nan 8.150 nan 0.000 0.442 24 K N -0.161 120.218 120.400 -0.035 0.000 2.103 24 K HA -0.140 4.182 4.320 0.004 0.000 0.207 24 K C 1.434 178.016 176.600 -0.030 0.000 1.048 24 K CA 1.696 57.967 56.287 -0.027 0.000 0.930 24 K CB -0.142 32.345 32.500 -0.021 0.000 0.716 24 K HN 0.414 nan 8.250 nan 0.000 0.444 25 K N 0.496 120.873 120.400 -0.039 0.000 2.404 25 K HA -0.021 4.301 4.320 0.004 0.000 0.194 25 K C -0.284 176.288 176.600 -0.047 0.000 1.023 25 K CA 0.121 56.384 56.287 -0.039 0.000 1.094 25 K CB 0.353 32.828 32.500 -0.040 0.000 0.841 25 K HN 0.019 nan 8.250 nan 0.000 0.523 26 D N 1.110 121.477 120.400 -0.054 0.000 2.708 26 D HA -0.166 4.477 4.640 0.004 0.000 0.236 26 D C -1.092 175.164 176.300 -0.073 0.000 1.146 26 D CA 0.413 54.379 54.000 -0.057 0.000 0.662 26 D CB -0.641 40.136 40.800 -0.038 0.000 1.059 26 D HN -0.050 nan 8.370 nan 0.000 0.428 27 L N 0.379 121.539 121.223 -0.105 0.000 2.399 27 L HA 0.540 4.883 4.340 0.004 0.000 0.265 27 L C 1.102 177.857 176.870 -0.193 0.000 1.089 27 L CA -0.553 54.211 54.840 -0.126 0.000 0.802 27 L CB 1.360 43.341 42.059 -0.130 0.000 1.180 27 L HN 0.272 nan 8.230 nan 0.000 0.454 28 S N 0.181 115.785 115.700 -0.161 0.000 2.651 28 S HA 0.438 4.910 4.470 0.004 0.000 0.291 28 S C 1.086 175.555 174.600 -0.218 0.000 1.141 28 S CA -0.505 57.585 58.200 -0.182 0.000 1.027 28 S CB 0.521 63.692 63.200 -0.048 0.000 1.043 28 S HN 0.373 nan 8.310 nan 0.000 0.530 29 F N 0.940 120.894 119.950 0.006 0.000 2.161 29 F HA -0.045 4.485 4.527 0.005 0.000 0.300 29 F C 2.835 178.641 175.800 0.009 0.000 1.089 29 F CA 1.422 59.426 58.000 0.006 0.000 1.282 29 F CB -0.700 38.302 39.000 0.004 0.000 1.010 29 F HN 0.785 nan 8.300 nan 0.000 0.485 30 A N 0.093 123.013 122.820 0.166 0.000 1.908 30 A HA -0.227 4.095 4.320 0.004 0.000 0.218 30 A C 2.070 179.691 177.584 0.063 0.000 1.181 30 A CA 1.986 54.083 52.037 0.101 0.000 0.627 30 A CB -0.746 18.298 19.000 0.074 0.000 0.818 30 A HN 0.442 nan 8.150 nan 0.000 0.445 31 E N -0.420 119.800 120.200 0.033 0.000 2.072 31 E HA -0.105 4.247 4.350 0.004 0.000 0.191 31 E C 1.885 178.497 176.600 0.020 0.000 0.985 31 E CA 1.107 57.515 56.400 0.014 0.000 0.801 31 E CB -0.274 29.419 29.700 -0.012 0.000 0.750 31 E HN 0.693 nan 8.360 nan 0.000 0.452 32 I N 1.076 121.659 120.570 0.023 0.000 2.264 32 I HA -0.262 3.911 4.170 0.004 0.000 0.248 32 I C 2.374 178.528 176.117 0.062 0.000 1.111 32 I CA 1.050 62.371 61.300 0.036 0.000 1.382 32 I CB -0.193 37.832 38.000 0.041 0.000 1.060 32 I HN 0.084 nan 8.210 nan 0.000 0.418 33 A N -0.543 122.328 122.820 0.084 0.000 2.123 33 A HA -0.103 4.220 4.320 0.004 0.000 0.214 33 A C 0.865 178.485 177.584 0.060 0.000 1.152 33 A CA 0.190 52.277 52.037 0.084 0.000 0.728 33 A CB -0.505 18.555 19.000 0.101 0.000 0.814 33 A HN 0.358 nan 8.150 nan 0.000 0.464 34 D N -0.797 119.631 120.400 0.047 0.000 2.450 34 D HA 0.374 5.017 4.640 0.004 0.000 0.247 34 D C 1.201 177.518 176.300 0.028 0.000 1.162 34 D CA 1.693 55.713 54.000 0.033 0.000 0.879 34 D CB 0.137 40.952 40.800 0.025 0.000 1.163 34 D HN 0.480 nan 8.370 nan 0.000 0.472 35 G N 2.535 111.349 108.800 0.024 0.000 2.179 35 G HA2 -0.276 3.687 3.960 0.004 0.000 0.220 35 G HA3 -0.276 3.687 3.960 0.004 0.000 0.220 35 G C 1.198 176.111 174.900 0.022 0.000 0.990 35 G CA 0.371 45.483 45.100 0.019 0.000 0.646 35 G HN 0.571 nan 8.290 nan 0.000 0.517 36 T N -0.227 114.345 114.554 0.030 0.000 3.044 36 T HA 0.399 4.752 4.350 0.004 0.000 0.255 36 T C 2.179 176.895 174.700 0.027 0.000 1.073 36 T CA 2.267 64.390 62.100 0.038 0.000 1.125 36 T CB -0.359 68.544 68.868 0.059 0.000 0.908 36 T HN 2.005 nan 8.240 nan 0.000 0.480 37 G N 1.022 109.833 108.800 0.018 0.000 2.184 37 G HA2 -0.205 3.758 3.960 0.004 0.000 0.264 37 G HA3 -0.205 3.758 3.960 0.004 0.000 0.264 37 G C 0.013 174.908 174.900 -0.007 0.000 0.975 37 G CA 0.229 45.330 45.100 0.002 0.000 0.642 37 G HN 0.520 nan 8.290 nan 0.000 0.536 38 L N 0.213 121.447 121.223 0.018 0.000 2.342 38 L HA 0.787 5.130 4.340 0.004 0.000 0.271 38 L C 0.982 177.886 176.870 0.057 0.000 1.008 38 L CA -0.822 54.031 54.840 0.022 0.000 0.818 38 L CB 1.891 44.005 42.059 0.092 0.000 1.296 38 L HN 0.267 nan 8.230 nan 0.000 0.427 39 A N 1.207 124.057 122.820 0.050 0.000 2.531 39 A HA -0.003 4.320 4.320 0.004 0.000 0.236 39 A C 1.189 178.834 177.584 0.101 0.000 1.062 39 A CA 0.120 52.194 52.037 0.063 0.000 0.760 39 A CB 0.171 19.199 19.000 0.046 0.000 0.995 39 A HN 0.975 nan 8.150 nan 0.000 0.501 40 E N 1.635 121.875 120.200 0.066 0.000 2.097 40 E HA -0.228 4.124 4.350 0.004 0.000 0.196 40 E C 2.029 178.648 176.600 0.032 0.000 1.000 40 E CA 1.531 57.969 56.400 0.064 0.000 0.804 40 E CB -0.128 29.604 29.700 0.054 0.000 0.740 40 E HN 0.824 nan 8.360 nan 0.000 0.454 41 A N 0.204 123.037 122.820 0.023 0.000 1.930 41 A HA -0.138 4.185 4.320 0.004 0.000 0.217 41 A C 1.916 179.502 177.584 0.004 0.000 1.175 41 A CA 0.970 52.996 52.037 -0.018 0.000 0.627 41 A CB -0.672 18.319 19.000 -0.015 0.000 0.815 41 A HN 0.458 nan 8.150 nan 0.000 0.443 42 F N 0.555 120.479 119.950 -0.044 0.000 2.128 42 F HA -0.110 4.420 4.527 0.005 0.000 0.295 42 F C 2.242 178.029 175.800 -0.022 0.000 1.100 42 F CA 1.894 59.877 58.000 -0.028 0.000 1.260 42 F CB -0.166 38.822 39.000 -0.019 0.000 1.009 42 F HN 0.023 nan 8.300 nan 0.000 0.476 43 V N -0.178 119.801 119.914 0.110 0.000 2.343 43 V HA -0.306 3.816 4.120 0.004 0.000 0.247 43 V C 2.285 178.347 176.094 -0.053 0.000 1.051 43 V CA 2.356 64.680 62.300 0.040 0.000 1.036 43 V CB -1.239 30.655 31.823 0.119 0.000 0.654 43 V HN 0.418 nan 8.190 nan 0.000 0.451 44 T N 0.646 115.153 114.554 -0.078 0.000 2.684 44 T HA -0.194 4.159 4.350 0.004 0.000 0.267 44 T C 2.112 176.670 174.700 -0.236 0.000 1.036 44 T CA 1.712 63.685 62.100 -0.211 0.000 1.148 44 T CB -0.516 68.089 68.868 -0.437 0.000 0.863 44 T HN 0.576 nan 8.240 nan 0.000 0.436 45 A N 1.549 124.222 122.820 -0.245 0.000 1.908 45 A HA 0.055 4.377 4.320 0.004 0.000 0.218 45 A C 2.655 180.088 177.584 -0.252 0.000 1.181 45 A CA 2.032 53.921 52.037 -0.247 0.000 0.627 45 A CB -1.165 17.681 19.000 -0.257 0.000 0.818 45 A HN 0.531 nan 8.150 nan 0.000 0.445 46 A N -0.244 122.385 122.820 -0.318 0.000 1.877 46 A HA -0.036 4.287 4.320 0.004 0.000 0.216 46 A C 2.160 179.674 177.584 -0.117 0.000 1.186 46 A CA 1.463 53.352 52.037 -0.246 0.000 0.620 46 A CB -0.650 18.190 19.000 -0.267 0.000 0.822 46 A HN 0.483 nan 8.150 nan 0.000 0.443 47 L N -0.639 120.542 121.223 -0.069 0.000 2.042 47 L HA -0.172 4.171 4.340 0.004 0.000 0.210 47 L C 1.958 178.823 176.870 -0.009 0.000 1.076 47 L CA 1.044 55.886 54.840 0.003 0.000 0.749 47 L CB -0.511 41.607 42.059 0.098 0.000 0.893 47 L HN 0.356 nan 8.230 nan 0.000 0.432 48 L N -0.385 120.806 121.223 -0.053 0.000 2.612 48 L HA 0.143 4.485 4.340 0.004 0.000 0.230 48 L C 1.368 178.202 176.870 -0.059 0.000 1.140 48 L CA 0.510 55.317 54.840 -0.054 0.000 0.896 48 L CB -0.437 41.563 42.059 -0.098 0.000 1.065 48 L HN 0.524 nan 8.230 nan 0.000 0.447 49 G N -0.317 108.444 108.800 -0.066 0.000 2.157 49 G HA2 -0.236 3.726 3.960 0.004 0.000 0.239 49 G HA3 -0.236 3.726 3.960 0.004 0.000 0.239 49 G C 0.767 175.622 174.900 -0.074 0.000 0.982 49 G CA 0.004 45.068 45.100 -0.059 0.000 0.650 49 G HN 0.351 nan 8.290 nan 0.000 0.527 50 Q N -0.684 119.051 119.800 -0.107 0.000 2.247 50 Q HA 0.278 4.621 4.340 0.004 0.000 0.211 50 Q C 0.846 176.759 176.000 -0.145 0.000 0.861 50 Q CA 0.727 56.464 55.803 -0.110 0.000 0.949 50 Q CB 0.795 29.468 28.738 -0.110 0.000 1.115 50 Q HN 0.663 nan 8.270 nan 0.000 0.507 51 Q N -0.684 118.992 119.800 -0.207 0.000 2.565 51 Q HA 0.708 5.051 4.340 0.004 0.000 0.294 51 Q C -1.342 174.548 176.000 -0.184 0.000 1.005 51 Q CA -0.666 54.974 55.803 -0.271 0.000 0.771 51 Q CB 1.982 30.278 28.738 -0.736 0.000 1.486 51 Q HN 0.043 nan 8.270 nan 0.000 0.422 52 A N 1.363 124.137 122.820 -0.075 0.000 2.305 52 A HA 0.708 5.031 4.320 0.004 0.000 0.322 52 A C -0.548 177.089 177.584 0.088 0.000 1.187 52 A CA -0.501 51.543 52.037 0.011 0.000 0.825 52 A CB 0.395 19.428 19.000 0.055 0.000 1.164 52 A HN 0.548 nan 8.150 nan 0.000 0.498 53 L N 3.347 124.612 121.223 0.070 0.000 2.326 53 L HA 0.346 4.688 4.340 0.004 0.000 0.278 53 L C -2.012 174.926 176.870 0.113 0.000 1.092 53 L CA -1.902 53.021 54.840 0.137 0.000 0.810 53 L CB 1.176 43.288 42.059 0.089 0.000 1.153 53 L HN 0.469 nan 8.230 nan 0.000 0.439 54 P HA -0.015 nan 4.420 nan 0.000 0.270 54 P C 0.130 177.461 177.300 0.053 0.000 1.227 54 P CA -0.051 63.090 63.100 0.069 0.000 0.788 54 P CB 0.699 32.431 31.700 0.053 0.000 0.926 55 A N 1.563 124.405 122.820 0.036 0.000 1.902 55 A HA -0.203 4.120 4.320 0.004 0.000 0.217 55 A C 1.750 179.350 177.584 0.027 0.000 1.181 55 A CA 1.879 53.933 52.037 0.029 0.000 0.623 55 A CB -1.248 17.764 19.000 0.021 0.000 0.818 55 A HN 0.489 nan 8.150 nan 0.000 0.443 56 D N 0.105 120.521 120.400 0.025 0.000 2.117 56 D HA -0.072 4.571 4.640 0.004 0.000 0.197 56 D C 2.243 178.561 176.300 0.030 0.000 0.987 56 D CA 1.597 55.611 54.000 0.023 0.000 0.829 56 D CB -0.438 40.373 40.800 0.018 0.000 0.961 56 D HN 0.424 nan 8.370 nan 0.000 0.460 57 A N 1.036 123.881 122.820 0.041 0.000 1.898 57 A HA -0.013 4.310 4.320 0.004 0.000 0.216 57 A C 2.323 179.936 177.584 0.049 0.000 1.181 57 A CA 2.091 54.159 52.037 0.053 0.000 0.620 57 A CB -0.687 18.361 19.000 0.081 0.000 0.819 57 A HN 0.227 nan 8.150 nan 0.000 0.442 58 A N -0.172 122.676 122.820 0.046 0.000 1.940 58 A HA -0.188 4.134 4.320 0.004 0.000 0.219 58 A C 2.254 179.854 177.584 0.027 0.000 1.176 58 A CA 1.630 53.689 52.037 0.036 0.000 0.631 58 A CB -0.445 18.574 19.000 0.032 0.000 0.814 58 A HN 0.556 nan 8.150 nan 0.000 0.446 59 R N -1.411 119.103 120.500 0.024 0.000 2.090 59 R HA -0.021 4.321 4.340 0.004 0.000 0.228 59 R C 2.090 178.401 176.300 0.018 0.000 1.110 59 R CA 1.125 57.236 56.100 0.018 0.000 0.973 59 R CB -0.452 29.858 30.300 0.016 0.000 0.869 59 R HN 0.485 nan 8.270 nan 0.000 0.440 60 L N 0.996 122.232 121.223 0.022 0.000 1.976 60 L HA -0.160 4.182 4.340 0.004 0.000 0.209 60 L C 2.323 179.206 176.870 0.021 0.000 1.071 60 L CA 1.733 56.586 54.840 0.021 0.000 0.746 60 L CB -0.634 41.440 42.059 0.026 0.000 0.890 60 L HN 0.078 nan 8.230 nan 0.000 0.432 61 V N -1.929 118.002 119.914 0.028 0.000 2.490 61 V HA -0.052 4.070 4.120 0.004 0.000 0.250 61 V C 2.310 178.415 176.094 0.019 0.000 1.061 61 V CA 1.714 64.031 62.300 0.028 0.000 1.064 61 V CB -1.936 29.912 31.823 0.042 0.000 0.670 61 V HN 0.455 nan 8.190 nan 0.000 0.461 62 G N -0.152 108.659 108.800 0.018 0.000 2.422 62 G HA2 -0.123 3.839 3.960 0.004 0.000 0.218 62 G HA3 -0.123 3.839 3.960 0.004 0.000 0.218 62 G C 1.700 176.605 174.900 0.008 0.000 1.146 62 G CA 1.226 46.333 45.100 0.013 0.000 0.769 62 G HN 0.921 nan 8.290 nan 0.000 0.547 63 A N 0.862 123.687 122.820 0.009 0.000 1.872 63 A HA 0.097 4.419 4.320 0.004 0.000 0.214 63 A C 2.274 179.860 177.584 0.002 0.000 1.187 63 A CA 1.746 53.786 52.037 0.005 0.000 0.614 63 A CB -0.325 18.678 19.000 0.006 0.000 0.826 63 A HN 0.333 nan 8.150 nan 0.000 0.442 64 K N -0.544 119.858 120.400 0.003 0.000 2.113 64 K HA -0.097 4.225 4.320 0.004 0.000 0.208 64 K C 1.301 177.896 176.600 -0.009 0.000 1.047 64 K CA 1.500 57.785 56.287 -0.003 0.000 0.928 64 K CB -0.309 32.190 32.500 -0.002 0.000 0.716 64 K HN 0.450 nan 8.250 nan 0.000 0.446 65 L N 0.271 121.491 121.223 -0.006 0.000 2.640 65 L HA 0.057 4.400 4.340 0.004 0.000 0.230 65 L C -0.591 176.275 176.870 -0.007 0.000 1.123 65 L CA -0.146 54.688 54.840 -0.010 0.000 0.900 65 L CB 0.171 42.226 42.059 -0.005 0.000 1.146 65 L HN 0.123 nan 8.230 nan 0.000 0.484 66 D N 0.929 121.327 120.400 -0.004 0.000 2.699 66 D HA -0.162 4.481 4.640 0.004 0.000 0.239 66 D C -0.281 176.019 176.300 -0.000 0.000 1.136 66 D CA 0.849 54.848 54.000 -0.002 0.000 0.668 66 D CB -1.285 39.512 40.800 -0.005 0.000 1.060 66 D HN 0.177 nan 8.370 nan 0.000 0.429 67 L N 0.534 121.758 121.223 0.002 0.000 2.375 67 L HA 0.315 4.657 4.340 0.004 0.000 0.271 67 L C 1.307 178.180 176.870 0.004 0.000 1.107 67 L CA -0.901 53.941 54.840 0.004 0.000 0.806 67 L CB 0.672 42.735 42.059 0.006 0.000 1.146 67 L HN 0.021 nan 8.230 nan 0.000 0.447 68 D N 0.484 120.886 120.400 0.003 0.000 2.414 68 D HA 0.006 4.649 4.640 0.004 0.000 0.251 68 D C 0.605 176.908 176.300 0.004 0.000 1.252 68 D CA -0.387 53.615 54.000 0.003 0.000 0.999 68 D CB 0.669 41.470 40.800 0.002 0.000 1.093 68 D HN 0.343 nan 8.370 nan 0.000 0.515 69 E N -0.508 119.694 120.200 0.004 0.000 2.152 69 E HA -0.106 4.247 4.350 0.004 0.000 0.192 69 E C 1.300 177.903 176.600 0.005 0.000 0.983 69 E CA 0.808 57.211 56.400 0.005 0.000 0.818 69 E CB -0.188 29.515 29.700 0.004 0.000 0.758 69 E HN 0.473 nan 8.360 nan 0.000 0.467 70 D N 0.335 120.737 120.400 0.004 0.000 2.117 70 D HA -0.071 4.571 4.640 0.004 0.000 0.197 70 D C 2.020 178.322 176.300 0.004 0.000 0.987 70 D CA 0.963 54.965 54.000 0.004 0.000 0.829 70 D CB -0.218 40.584 40.800 0.003 0.000 0.961 70 D HN -0.025 nan 8.370 nan 0.000 0.460 71 S N 0.256 115.959 115.700 0.005 0.000 2.356 71 S HA -0.093 4.380 4.470 0.004 0.000 0.223 71 S C 2.194 176.799 174.600 0.007 0.000 1.032 71 S CA 0.547 58.751 58.200 0.005 0.000 1.005 71 S CB -0.214 62.989 63.200 0.006 0.000 0.867 71 S HN 0.262 nan 8.310 nan 0.000 0.449 72 I N 1.067 121.642 120.570 0.008 0.000 2.264 72 I HA -0.186 3.986 4.170 0.004 0.000 0.248 72 I C 2.301 178.424 176.117 0.011 0.000 1.111 72 I CA 0.752 62.058 61.300 0.011 0.000 1.382 72 I CB -0.321 37.685 38.000 0.011 0.000 1.060 72 I HN 0.221 nan 8.210 nan 0.000 0.418 73 L N 0.697 121.925 121.223 0.009 0.000 2.017 73 L HA -0.185 4.158 4.340 0.004 0.000 0.208 73 L C 2.305 179.180 176.870 0.008 0.000 1.073 73 L CA 1.843 56.688 54.840 0.008 0.000 0.745 73 L CB -0.535 41.528 42.059 0.007 0.000 0.894 73 L HN 0.135 nan 8.230 nan 0.000 0.432 74 L N -1.293 119.933 121.223 0.005 0.000 2.079 74 L HA -0.250 4.093 4.340 0.004 0.000 0.210 74 L C 2.464 179.335 176.870 0.002 0.000 1.081 74 L CA 1.134 55.975 54.840 0.003 0.000 0.752 74 L CB -0.501 41.559 42.059 0.001 0.000 0.896 74 L HN 0.299 nan 8.230 nan 0.000 0.433 75 L N -0.825 120.400 121.223 0.004 0.000 2.275 75 L HA -0.209 4.134 4.340 0.004 0.000 0.215 75 L C 2.323 179.198 176.870 0.008 0.000 1.119 75 L CA 0.993 55.834 54.840 0.002 0.000 0.790 75 L CB -0.238 41.825 42.059 0.008 0.000 0.919 75 L HN 0.375 nan 8.230 nan 0.000 0.443 76 Q N -1.058 118.751 119.800 0.014 0.000 2.424 76 Q HA 0.100 4.442 4.340 0.004 0.000 0.204 76 Q C 0.511 176.523 176.000 0.019 0.000 0.933 76 Q CA 0.065 55.882 55.803 0.023 0.000 0.929 76 Q CB 0.273 29.025 28.738 0.023 0.000 1.037 76 Q HN 0.454 nan 8.270 nan 0.000 0.511 77 M N 1.163 120.769 119.600 0.010 0.000 2.243 77 M HA 0.084 4.566 4.480 0.004 0.000 0.341 77 M C -0.080 176.224 176.300 0.006 0.000 1.130 77 M CA -0.144 55.160 55.300 0.007 0.000 1.162 77 M CB 0.634 33.235 32.600 0.003 0.000 1.497 77 M HN -0.014 nan 8.290 nan 0.000 0.456 78 I N 4.793 125.368 120.570 0.008 0.000 2.517 78 I HA 0.177 4.350 4.170 0.004 0.000 0.285 78 I C -1.841 174.274 176.117 -0.003 0.000 1.106 78 I CA -2.279 59.025 61.300 0.008 0.000 1.402 78 I CB -0.426 37.581 38.000 0.013 0.000 1.399 78 I HN 0.338 nan 8.210 nan 0.000 0.535 79 P HA 0.135 nan 4.420 nan 0.000 0.278 79 P C -0.484 176.806 177.300 -0.016 0.000 1.266 79 P CA -0.755 62.334 63.100 -0.019 0.000 0.807 79 P CB 1.443 33.123 31.700 -0.033 0.000 1.094 80 L N 2.516 123.729 121.223 -0.017 0.000 2.334 80 L HA 0.221 4.563 4.340 0.004 0.000 0.286 80 L C 0.504 177.361 176.870 -0.022 0.000 1.108 80 L CA -0.169 54.661 54.840 -0.016 0.000 0.875 80 L CB -1.011 41.040 42.059 -0.013 0.000 1.246 80 L HN 0.389 nan 8.230 nan 0.000 0.439 81 R N 3.165 123.651 120.500 -0.024 0.000 2.641 81 R HA 0.558 4.900 4.340 0.004 0.000 0.269 81 R C 0.162 176.444 176.300 -0.029 0.000 1.074 81 R CA 0.195 56.277 56.100 -0.031 0.000 1.133 81 R CB 0.793 31.073 30.300 -0.033 0.000 1.029 81 R HN 0.846 nan 8.270 nan 0.000 0.488 82 G N 0.635 109.415 108.800 -0.033 0.000 2.486 82 G HA2 -0.098 3.865 3.960 0.004 0.000 0.220 82 G HA3 -0.098 3.865 3.960 0.004 0.000 0.220 82 G C 0.173 175.055 174.900 -0.029 0.000 1.313 82 G CA -0.453 44.629 45.100 -0.030 0.000 1.187 82 G HN 0.842 nan 8.290 nan 0.000 0.599 83 C N 1.120 120.399 119.300 -0.033 0.000 2.563 83 C HA 0.543 5.005 4.460 0.004 0.000 0.268 83 C C 1.343 176.320 174.990 -0.023 0.000 1.365 83 C CA -0.418 58.581 59.018 -0.032 0.000 1.754 83 C CB -1.243 26.471 27.740 -0.043 0.000 1.932 83 C HN 0.589 nan 8.230 nan 0.000 0.536 84 I N 2.886 123.443 120.570 -0.021 0.000 2.416 84 I HA 0.153 4.326 4.170 0.004 0.000 0.288 84 I C 1.389 177.495 176.117 -0.019 0.000 1.051 84 I CA 0.309 61.598 61.300 -0.018 0.000 1.375 84 I CB 0.587 38.573 38.000 -0.024 0.000 1.407 84 I HN 0.175 nan 8.210 nan 0.000 0.516 85 D N 3.984 124.375 120.400 -0.015 0.000 2.092 85 D HA -0.236 4.407 4.640 0.004 0.000 0.193 85 D C 0.637 176.926 176.300 -0.018 0.000 0.994 85 D CA 1.696 55.687 54.000 -0.014 0.000 0.828 85 D CB 0.239 41.033 40.800 -0.010 0.000 0.963 85 D HN 0.625 nan 8.370 nan 0.000 0.450 86 D N -1.747 118.638 120.400 -0.024 0.000 2.846 86 D HA 0.263 4.906 4.640 0.004 0.000 0.279 86 D C 0.069 176.343 176.300 -0.042 0.000 1.222 86 D CA -0.304 53.680 54.000 -0.027 0.000 0.769 86 D CB -0.170 40.616 40.800 -0.022 0.000 1.299 86 D HN 0.182 nan 8.370 nan 0.000 0.537 87 R N -0.223 120.250 120.500 -0.045 0.000 1.680 87 R HA -0.192 4.151 4.340 0.004 0.000 0.092 87 R C -0.018 176.203 176.300 -0.132 0.000 0.930 87 R CA 1.575 57.639 56.100 -0.059 0.000 1.943 87 R CB -1.152 29.124 30.300 -0.040 0.000 0.490 87 R HN 0.304 nan 8.270 nan 0.000 0.707 88 I N 2.499 122.965 120.570 -0.173 0.000 2.362 88 I HA 0.329 4.502 4.170 0.004 0.000 0.289 88 I C -2.161 173.863 176.117 -0.155 0.000 0.994 88 I CA -2.926 58.166 61.300 -0.347 0.000 1.158 88 I CB 0.959 38.754 38.000 -0.343 0.000 1.315 88 I HN -0.058 nan 8.210 nan 0.000 0.451 89 P HA 0.168 nan 4.420 nan 0.000 0.268 89 P C 0.960 178.315 177.300 0.092 0.000 1.205 89 P CA -0.059 63.059 63.100 0.030 0.000 0.771 89 P CB 0.543 32.296 31.700 0.089 0.000 0.858 90 T N -1.962 112.619 114.554 0.046 0.000 3.009 90 T HA -0.012 4.341 4.350 0.004 0.000 0.258 90 T C 0.518 175.240 174.700 0.037 0.000 1.063 90 T CA 0.259 62.370 62.100 0.017 0.000 1.139 90 T CB -0.634 68.231 68.868 -0.005 0.000 0.890 90 T HN 0.326 nan 8.240 nan 0.000 0.471 91 D N 3.019 123.463 120.400 0.073 0.000 2.383 91 D HA 0.220 4.862 4.640 0.004 0.000 0.252 91 D C -1.543 174.837 176.300 0.133 0.000 1.166 91 D CA -2.040 52.009 54.000 0.082 0.000 0.879 91 D CB 1.416 42.266 40.800 0.083 0.000 1.164 91 D HN -0.011 nan 8.370 nan 0.000 0.462 92 P HA -0.169 nan 4.420 nan 0.000 0.216 92 P C 1.095 178.493 177.300 0.163 0.000 1.153 92 P CA 1.365 64.542 63.100 0.129 0.000 0.858 92 P CB 0.101 31.841 31.700 0.066 0.000 0.789 93 T N -0.797 113.841 114.554 0.140 0.000 2.674 93 T HA -0.145 4.207 4.350 0.004 0.000 0.265 93 T C 1.832 176.693 174.700 0.268 0.000 1.039 93 T CA 1.539 63.737 62.100 0.164 0.000 1.150 93 T CB -0.831 68.129 68.868 0.153 0.000 0.864 93 T HN 0.108 nan 8.240 nan 0.000 0.427 94 M N -0.292 119.460 119.600 0.255 0.000 2.175 94 M HA -0.036 4.446 4.480 0.004 0.000 0.264 94 M C 2.230 178.710 176.300 0.299 0.000 1.063 94 M CA 1.519 56.994 55.300 0.292 0.000 1.119 94 M CB -0.490 32.208 32.600 0.164 0.000 1.377 94 M HN 0.230 nan 8.290 nan 0.000 0.415 95 Y N 1.344 121.737 120.300 0.155 0.000 2.224 95 Y HA -0.212 4.336 4.550 -0.002 0.000 0.289 95 Y C 2.383 178.374 175.900 0.151 0.000 1.146 95 Y CA 1.596 59.784 58.100 0.147 0.000 1.182 95 Y CB -0.075 38.435 38.460 0.083 0.000 0.983 95 Y HN 0.039 nan 8.280 nan 0.000 0.524 96 R N -0.194 120.333 120.500 0.045 0.000 2.127 96 R HA -0.195 4.148 4.340 0.004 0.000 0.238 96 R C 2.061 178.190 176.300 -0.286 0.000 1.134 96 R CA 1.621 57.625 56.100 -0.160 0.000 0.975 96 R CB -1.487 28.645 30.300 -0.280 0.000 0.865 96 R HN 0.455 nan 8.270 nan 0.000 0.447 97 F N -1.090 118.841 119.950 -0.031 0.000 2.206 97 F HA -0.141 4.387 4.527 0.002 0.000 0.298 97 F C 2.325 178.083 175.800 -0.070 0.000 1.090 97 F CA 0.806 58.788 58.000 -0.030 0.000 1.323 97 F CB -0.728 38.273 39.000 0.003 0.000 1.028 97 F HN -0.014 nan 8.300 nan 0.000 0.492 98 Y N 1.319 121.566 120.300 -0.088 0.000 2.165 98 Y HA -0.298 4.256 4.550 0.007 0.000 0.286 98 Y C 2.488 178.203 175.900 -0.308 0.000 1.155 98 Y CA 2.128 60.084 58.100 -0.241 0.000 1.164 98 Y CB -0.502 37.744 38.460 -0.357 0.000 0.978 98 Y HN 0.192 nan 8.280 nan 0.000 0.513 99 E N -0.297 119.636 120.200 -0.446 0.000 2.106 99 E HA -0.227 4.126 4.350 0.004 0.000 0.192 99 E C 2.105 178.596 176.600 -0.181 0.000 0.984 99 E CA 1.367 57.577 56.400 -0.317 0.000 0.806 99 E CB -0.212 29.404 29.700 -0.141 0.000 0.750 99 E HN 0.578 nan 8.360 nan 0.000 0.458 100 M N 0.452 119.984 119.600 -0.112 0.000 2.106 100 M HA -0.219 4.263 4.480 0.004 0.000 0.259 100 M C 2.280 178.577 176.300 -0.006 0.000 1.068 100 M CA 1.432 56.739 55.300 0.012 0.000 1.100 100 M CB -0.250 32.368 32.600 0.030 0.000 1.351 100 M HN 0.226 nan 8.290 nan 0.000 0.404 101 L N -0.660 120.483 121.223 -0.133 0.000 2.093 101 L HA -0.202 4.140 4.340 0.004 0.000 0.208 101 L C 2.675 179.406 176.870 -0.231 0.000 1.085 101 L CA 1.030 55.765 54.840 -0.175 0.000 0.755 101 L CB -0.874 41.040 42.059 -0.241 0.000 0.904 101 L HN 0.387 nan 8.230 nan 0.000 0.435 102 Q N -0.340 119.250 119.800 -0.351 0.000 2.230 102 Q HA -0.092 4.250 4.340 0.004 0.000 0.202 102 Q C 2.315 178.212 176.000 -0.172 0.000 0.963 102 Q CA 1.168 56.811 55.803 -0.267 0.000 0.866 102 Q CB 0.031 28.607 28.738 -0.269 0.000 0.931 102 Q HN 0.422 nan 8.270 nan 0.000 0.452 103 V N -1.182 118.634 119.914 -0.164 0.000 2.500 103 V HA -0.129 3.993 4.120 0.004 0.000 0.243 103 V C 1.175 177.057 176.094 -0.354 0.000 1.039 103 V CA 1.277 63.420 62.300 -0.262 0.000 1.053 103 V CB -0.325 31.320 31.823 -0.298 0.000 0.695 103 V HN 0.252 nan 8.190 nan 0.000 0.463 104 Y N 0.324 120.582 120.300 -0.071 0.000 2.445 104 Y HA 0.364 4.916 4.550 0.004 0.000 0.247 104 Y C 2.289 178.157 175.900 -0.055 0.000 1.129 104 Y CA 0.319 58.388 58.100 -0.051 0.000 1.251 104 Y CB 0.075 38.511 38.460 -0.040 0.000 1.176 104 Y HN 0.211 nan 8.280 nan 0.000 0.522 105 G N 0.602 109.419 108.800 0.030 0.000 2.513 105 G HA2 -0.378 3.585 3.960 0.004 0.000 0.219 105 G HA3 -0.378 3.585 3.960 0.004 0.000 0.219 105 G C 1.782 176.684 174.900 0.003 0.000 1.160 105 G CA 2.102 47.201 45.100 -0.003 0.000 0.767 105 G HN 0.425 nan 8.290 nan 0.000 0.571 106 T N -2.171 112.381 114.554 -0.003 0.000 2.951 106 T HA -0.031 4.322 4.350 0.004 0.000 0.268 106 T C 2.285 176.997 174.700 0.021 0.000 1.073 106 T CA 1.900 64.002 62.100 0.005 0.000 1.134 106 T CB -0.456 68.411 68.868 -0.003 0.000 0.884 106 T HN 0.186 nan 8.240 nan 0.000 0.479 107 T N 2.250 116.832 114.554 0.047 0.000 2.812 107 T HA 0.195 4.547 4.350 0.004 0.000 0.264 107 T C 1.889 176.625 174.700 0.059 0.000 1.042 107 T CA 0.790 62.938 62.100 0.080 0.000 1.140 107 T CB -0.456 68.521 68.868 0.181 0.000 0.870 107 T HN 0.260 nan 8.240 nan 0.000 0.445 108 L N 0.929 122.186 121.223 0.057 0.000 2.012 108 L HA -0.169 4.173 4.340 0.004 0.000 0.210 108 L C 2.707 179.544 176.870 -0.054 0.000 1.073 108 L CA 1.556 56.401 54.840 0.008 0.000 0.748 108 L CB -0.468 41.595 42.059 0.006 0.000 0.891 108 L HN 0.233 nan 8.230 nan 0.000 0.431 109 K N 0.218 120.575 120.400 -0.073 0.000 2.009 109 K HA -0.232 4.090 4.320 0.004 0.000 0.210 109 K C 2.152 178.629 176.600 -0.206 0.000 1.049 109 K CA 1.540 57.718 56.287 -0.183 0.000 0.929 109 K CB -0.191 32.268 32.500 -0.068 0.000 0.714 109 K HN 0.258 nan 8.250 nan 0.000 0.440 110 A N 1.492 124.293 122.820 -0.032 0.000 1.892 110 A HA -0.183 4.140 4.320 0.004 0.000 0.218 110 A C 2.186 179.785 177.584 0.025 0.000 1.188 110 A CA 1.782 53.842 52.037 0.038 0.000 0.631 110 A CB -0.734 18.295 19.000 0.047 0.000 0.822 110 A HN 0.378 nan 8.150 nan 0.000 0.447 111 L N -0.855 120.373 121.223 0.007 0.000 2.131 111 L HA -0.087 4.255 4.340 0.004 0.000 0.206 111 L C 2.506 179.404 176.870 0.047 0.000 1.087 111 L CA 0.641 55.496 54.840 0.026 0.000 0.767 111 L CB -0.562 41.515 42.059 0.030 0.000 0.917 111 L HN 0.239 nan 8.230 nan 0.000 0.441 112 V N -0.367 119.550 119.914 0.004 0.000 2.287 112 V HA -0.317 3.805 4.120 0.004 0.000 0.248 112 V C 2.568 178.710 176.094 0.079 0.000 1.053 112 V CA 1.766 64.097 62.300 0.052 0.000 1.027 112 V CB -0.768 30.970 31.823 -0.140 0.000 0.646 112 V HN 0.456 nan 8.190 nan 0.000 0.447 113 H N -0.345 118.779 119.070 0.090 0.000 2.389 113 H HA -0.122 4.436 4.556 0.004 0.000 0.299 113 H C 2.320 177.671 175.328 0.038 0.000 1.081 113 H CA 1.749 57.840 56.048 0.072 0.000 1.345 113 H CB -0.122 29.677 29.762 0.062 0.000 1.393 113 H HN 0.595 nan 8.280 nan 0.000 0.520 114 E N 1.159 121.435 120.200 0.126 0.000 2.047 114 E HA -0.124 4.228 4.350 0.004 0.000 0.191 114 E C 1.787 178.367 176.600 -0.034 0.000 0.987 114 E CA 0.996 57.422 56.400 0.045 0.000 0.799 114 E CB 0.221 29.936 29.700 0.026 0.000 0.752 114 E HN 0.320 nan 8.360 nan 0.000 0.449 115 K N -1.206 119.145 120.400 -0.081 0.000 2.243 115 K HA -0.008 4.315 4.320 0.004 0.000 0.201 115 K C 1.368 177.613 176.600 -0.591 0.000 1.051 115 K CA 0.844 56.934 56.287 -0.328 0.000 0.970 115 K CB 0.213 32.458 32.500 -0.425 0.000 0.755 115 K HN 0.163 nan 8.250 nan 0.000 0.465 116 F N -0.774 119.009 119.950 -0.278 0.000 2.577 116 F HA 0.265 4.795 4.527 0.005 0.000 0.276 116 F C 1.086 176.618 175.800 -0.447 0.000 1.032 116 F CA 0.260 57.895 58.000 -0.608 0.000 1.297 116 F CB 1.034 39.264 39.000 -1.283 0.000 1.061 116 F HN 0.074 nan 8.300 nan 0.000 0.680 117 G N 0.073 108.896 108.800 0.038 0.000 2.316 117 G HA2 -0.040 3.923 3.960 0.004 0.000 0.349 117 G HA3 -0.040 3.923 3.960 0.004 0.000 0.349 117 G C -1.835 173.300 174.900 0.392 0.000 1.274 117 G CA -0.974 44.255 45.100 0.214 0.000 1.018 117 G HN -0.033 nan 8.290 nan 0.000 0.486 118 D N 0.656 121.217 120.400 0.268 0.000 2.424 118 D HA 0.577 5.220 4.640 0.004 0.000 0.244 118 D C 0.958 177.463 176.300 0.342 0.000 1.134 118 D CA 2.362 56.460 54.000 0.163 0.000 0.881 118 D CB 0.814 41.623 40.800 0.014 0.000 1.191 118 D HN 1.848 nan 8.370 nan 0.000 0.445 119 G N 1.612 110.618 108.800 0.343 0.000 2.260 119 G HA2 0.140 4.102 3.960 0.004 0.000 0.250 119 G HA3 0.140 4.102 3.960 0.004 0.000 0.250 119 G C -0.978 174.090 174.900 0.280 0.000 1.340 119 G CA -0.201 45.048 45.100 0.248 0.000 1.056 119 G HN 0.848 nan 8.290 nan 0.000 0.471 120 I N -2.361 118.308 120.570 0.166 0.000 2.865 120 I HA 0.779 4.951 4.170 0.004 0.000 0.302 120 I C -0.735 175.421 176.117 0.065 0.000 1.140 120 I CA -1.569 59.781 61.300 0.083 0.000 1.021 120 I CB 2.143 40.151 38.000 0.014 0.000 1.233 120 I HN 0.430 nan 8.210 nan 0.000 0.427 121 I N 3.363 123.916 120.570 -0.028 0.000 2.325 121 I HA 0.323 4.496 4.170 0.004 0.000 0.291 121 I C 1.145 177.227 176.117 -0.058 0.000 1.019 121 I CA 0.058 61.314 61.300 -0.074 0.000 1.302 121 I CB 0.523 38.442 38.000 -0.136 0.000 1.401 121 I HN 0.857 nan 8.210 nan 0.000 0.485 122 G N 4.459 113.237 108.800 -0.035 0.000 2.491 122 G HA2 0.294 4.256 3.960 0.004 0.000 0.238 122 G HA3 0.294 4.256 3.960 0.004 0.000 0.238 122 G C 0.550 175.390 174.900 -0.100 0.000 1.277 122 G CA -0.014 45.059 45.100 -0.044 0.000 0.851 122 G HN 0.826 nan 8.290 nan 0.000 0.573 123 A N 1.887 124.589 122.820 -0.197 0.000 2.430 123 A HA 0.382 4.705 4.320 0.004 0.000 0.243 123 A C 1.555 179.040 177.584 -0.164 0.000 1.254 123 A CA 0.006 51.783 52.037 -0.434 0.000 0.914 123 A CB 0.069 18.820 19.000 -0.417 0.000 0.998 123 A HN 0.502 nan 8.150 nan 0.000 0.515 124 I N -0.872 119.695 120.570 -0.005 0.000 3.366 124 I HA 0.082 4.255 4.170 0.004 0.000 0.267 124 I C 0.401 176.589 176.117 0.118 0.000 1.149 124 I CA 0.567 61.900 61.300 0.055 0.000 1.436 124 I CB -0.762 37.248 38.000 0.016 0.000 1.379 124 I HN 0.294 nan 8.210 nan 0.000 0.460 125 N N 2.158 120.919 118.700 0.102 0.000 2.663 125 N HA 0.097 4.840 4.740 0.004 0.000 0.250 125 N C -1.480 174.142 175.510 0.187 0.000 1.129 125 N CA 0.068 53.179 53.050 0.101 0.000 0.995 125 N CB -0.351 38.168 38.487 0.053 0.000 1.324 125 N HN 0.044 nan 8.380 nan 0.000 0.512 126 F N 1.612 121.560 119.950 -0.003 0.000 2.654 126 F HA 0.437 4.968 4.527 0.007 0.000 0.314 126 F C -1.432 174.372 175.800 0.007 0.000 1.116 126 F CA -0.780 57.219 58.000 -0.002 0.000 1.017 126 F CB 1.245 40.242 39.000 -0.005 0.000 1.285 126 F HN 0.024 nan 8.300 nan 0.000 0.448 127 K N 5.333 125.293 120.400 -0.733 0.000 2.435 127 K HA 0.798 5.120 4.320 0.004 0.000 0.251 127 K C -1.950 174.058 176.600 -0.986 0.000 0.954 127 K CA -0.922 54.989 56.287 -0.627 0.000 0.820 127 K CB 2.777 35.094 32.500 -0.305 0.000 1.292 127 K HN 0.695 nan 8.250 nan 0.000 0.436 128 L N 2.127 123.024 121.223 -0.542 0.000 2.431 128 L HA 0.584 4.926 4.340 0.004 0.000 0.266 128 L C -1.956 174.818 176.870 -0.161 0.000 0.978 128 L CA -0.237 54.392 54.840 -0.351 0.000 0.822 128 L CB 1.687 43.644 42.059 -0.170 0.000 1.310 128 L HN 0.846 nan 8.230 nan 0.000 0.409 129 D N 3.517 123.849 120.400 -0.113 0.000 2.661 129 D HA 0.419 5.062 4.640 0.004 0.000 0.228 129 D C -1.687 174.593 176.300 -0.032 0.000 1.210 129 D CA -0.447 53.515 54.000 -0.062 0.000 0.826 129 D CB 2.613 43.379 40.800 -0.056 0.000 1.542 129 D HN 0.339 nan 8.370 nan 0.000 0.447 130 V N 1.254 121.159 119.914 -0.016 0.000 2.378 130 V HA 0.423 4.546 4.120 0.004 0.000 0.288 130 V C -0.161 175.941 176.094 0.015 0.000 1.016 130 V CA -0.623 61.682 62.300 0.008 0.000 0.840 130 V CB 1.386 33.217 31.823 0.012 0.000 0.994 130 V HN 0.435 nan 8.190 nan 0.000 0.431 131 K N 3.313 123.725 120.400 0.021 0.000 2.397 131 K HA 0.523 4.846 4.320 0.004 0.000 0.253 131 K C -0.705 175.910 176.600 0.025 0.000 0.932 131 K CA -0.915 55.383 56.287 0.019 0.000 0.795 131 K CB 2.741 35.248 32.500 0.011 0.000 1.159 131 K HN 0.588 nan 8.250 nan 0.000 0.424 132 K N 2.328 122.743 120.400 0.025 0.000 2.234 132 K HA 0.341 4.663 4.320 0.004 0.000 0.282 132 K C -1.114 175.498 176.600 0.019 0.000 1.039 132 K CA -0.406 55.896 56.287 0.026 0.000 0.928 132 K CB 0.876 33.392 32.500 0.027 0.000 1.039 132 K HN 0.262 nan 8.250 nan 0.000 0.470 133 V N 3.276 123.200 119.914 0.018 0.000 2.760 133 V HA 0.485 4.607 4.120 0.004 0.000 0.309 133 V C -0.500 175.601 176.094 0.012 0.000 1.077 133 V CA -1.186 61.122 62.300 0.013 0.000 0.910 133 V CB 1.682 33.511 31.823 0.011 0.000 1.008 133 V HN 1.020 nan 8.190 nan 0.000 0.424 134 A N 2.492 125.318 122.820 0.010 0.000 2.520 134 A HA 0.288 4.610 4.320 0.004 0.000 0.245 134 A C 0.104 177.693 177.584 0.008 0.000 1.072 134 A CA 0.173 52.216 52.037 0.009 0.000 0.761 134 A CB 0.005 19.009 19.000 0.008 0.000 1.004 134 A HN 0.830 nan 8.150 nan 0.000 0.499 135 D N 3.234 123.639 120.400 0.008 0.000 2.295 135 D HA 0.271 4.914 4.640 0.004 0.000 0.248 135 D C -1.371 174.932 176.300 0.006 0.000 1.154 135 D CA -1.750 52.254 54.000 0.007 0.000 0.857 135 D CB 1.198 42.002 40.800 0.007 0.000 1.117 135 D HN 0.165 nan 8.370 nan 0.000 0.468 136 P HA -0.205 nan 4.420 nan 0.000 0.219 136 P C 0.527 177.829 177.300 0.004 0.000 1.161 136 P CA 1.498 64.601 63.100 0.004 0.000 0.909 136 P CB 0.235 31.937 31.700 0.003 0.000 0.793 137 E N -1.330 118.873 120.200 0.004 0.000 2.478 137 E HA 0.266 4.619 4.350 0.004 0.000 0.198 137 E C 0.757 177.360 176.600 0.005 0.000 1.046 137 E CA 0.363 56.766 56.400 0.005 0.000 0.870 137 E CB -0.251 29.452 29.700 0.005 0.000 0.818 137 E HN 0.257 nan 8.360 nan 0.000 0.527 138 G N -0.552 108.252 108.800 0.006 0.000 2.697 138 G HA2 0.308 4.270 3.960 0.004 0.000 0.684 138 G HA3 0.308 4.270 3.960 0.004 0.000 0.684 138 G C 0.126 175.030 174.900 0.007 0.000 1.274 138 G CA -0.667 44.437 45.100 0.006 0.000 0.806 138 G HN 0.575 nan 8.290 nan 0.000 0.644 139 G N 0.438 109.243 108.800 0.008 0.000 2.632 139 G HA2 0.266 4.228 3.960 0.004 0.000 0.224 139 G HA3 0.266 4.228 3.960 0.004 0.000 0.224 139 G C -0.292 174.614 174.900 0.011 0.000 1.341 139 G CA 0.563 45.669 45.100 0.010 0.000 0.880 139 G HN 1.490 nan 8.290 nan 0.000 0.566 140 E N -0.085 120.122 120.200 0.013 0.000 2.238 140 E HA 0.638 4.990 4.350 0.004 0.000 0.267 140 E C 0.028 176.637 176.600 0.016 0.000 0.887 140 E CA -0.804 55.605 56.400 0.015 0.000 0.769 140 E CB 1.804 31.515 29.700 0.019 0.000 1.187 140 E HN 0.566 nan 8.360 nan 0.000 0.416 141 R N 0.878 121.388 120.500 0.016 0.000 2.711 141 R HA 0.694 5.037 4.340 0.004 0.000 0.284 141 R C -0.975 175.340 176.300 0.025 0.000 0.968 141 R CA -1.013 55.097 56.100 0.016 0.000 0.924 141 R CB 1.904 32.211 30.300 0.011 0.000 1.162 141 R HN 0.476 nan 8.270 nan 0.000 0.465 142 A N 2.249 125.089 122.820 0.032 0.000 2.274 142 A HA 0.458 4.780 4.320 0.004 0.000 0.309 142 A C -0.301 177.310 177.584 0.045 0.000 1.226 142 A CA -0.585 51.481 52.037 0.049 0.000 0.853 142 A CB 0.937 19.985 19.000 0.080 0.000 1.146 142 A HN 0.422 nan 8.150 nan 0.000 0.518 143 V N 4.539 124.477 119.914 0.039 0.000 2.311 143 V HA 0.272 4.395 4.120 0.004 0.000 0.275 143 V C -0.538 175.581 176.094 0.041 0.000 1.022 143 V CA -0.058 62.261 62.300 0.033 0.000 0.830 143 V CB 0.545 32.377 31.823 0.016 0.000 1.012 143 V HN 0.698 nan 8.190 nan 0.000 0.452 144 I N 4.155 124.764 120.570 0.064 0.000 2.321 144 I HA 0.377 4.549 4.170 0.004 0.000 0.291 144 I C 0.557 176.698 176.117 0.039 0.000 0.998 144 I CA 0.401 61.740 61.300 0.065 0.000 1.227 144 I CB 1.663 39.746 38.000 0.139 0.000 1.368 144 I HN 0.479 nan 8.210 nan 0.000 0.466 145 T N 7.530 122.086 114.554 0.003 0.000 2.756 145 T HA 0.568 4.920 4.350 0.004 0.000 0.290 145 T C -0.140 174.531 174.700 -0.049 0.000 0.985 145 T CA -0.487 61.603 62.100 -0.016 0.000 0.955 145 T CB 0.421 69.268 68.868 -0.034 0.000 0.930 145 T HN 0.246 nan 8.240 nan 0.000 0.451 146 L N 3.623 124.852 121.223 0.009 0.000 2.272 146 L HA 0.547 4.890 4.340 0.004 0.000 0.289 146 L C -0.051 176.824 176.870 0.007 0.000 1.032 146 L CA -0.772 54.104 54.840 0.060 0.000 0.810 146 L CB 0.866 43.097 42.059 0.286 0.000 1.205 146 L HN 0.510 nan 8.230 nan 0.000 0.422 147 D N 2.996 123.271 120.400 -0.208 0.000 2.440 147 D HA 0.541 5.184 4.640 0.004 0.000 0.252 147 D C -0.406 175.885 176.300 -0.015 0.000 1.180 147 D CA -0.146 53.787 54.000 -0.111 0.000 0.894 147 D CB 1.744 42.446 40.800 -0.163 0.000 1.111 147 D HN 0.600 nan 8.370 nan 0.000 0.544 148 G N 2.062 110.953 108.800 0.152 0.000 2.524 148 G HA2 0.442 4.404 3.960 0.004 0.000 0.310 148 G HA3 0.442 4.404 3.960 0.004 0.000 0.310 148 G C -0.730 174.223 174.900 0.088 0.000 1.279 148 G CA -0.875 44.363 45.100 0.229 0.000 0.974 148 G HN 0.296 nan 8.290 nan 0.000 0.484 149 K N 0.666 121.114 120.400 0.080 0.000 2.368 149 K HA 0.215 4.538 4.320 0.004 0.000 0.282 149 K C -0.542 176.075 176.600 0.029 0.000 1.035 149 K CA -0.512 55.806 56.287 0.052 0.000 0.973 149 K CB 0.194 32.718 32.500 0.039 0.000 0.957 149 K HN 0.433 nan 8.250 nan 0.000 0.474 150 Y N 5.365 125.594 120.300 -0.119 0.000 2.465 150 Y HA 0.294 4.846 4.550 0.003 0.000 0.331 150 Y C -1.065 174.807 175.900 -0.047 0.000 1.102 150 Y CA -0.684 57.313 58.100 -0.171 0.000 1.358 150 Y CB 0.388 38.728 38.460 -0.200 0.000 1.213 150 Y HN 0.503 nan 8.280 nan 0.000 0.525 151 L N 10.811 131.738 121.223 -0.494 0.000 2.318 151 L HA 0.594 4.937 4.340 0.004 0.000 0.277 151 L C -2.689 173.769 176.870 -0.688 0.000 1.008 151 L CA -2.792 51.755 54.840 -0.487 0.000 0.846 151 L CB 0.923 42.858 42.059 -0.206 0.000 1.220 151 L HN 0.477 nan 8.230 nan 0.000 0.423 152 P HA 0.205 nan 4.420 nan 0.000 0.275 152 P C -0.841 176.379 177.300 -0.132 0.000 1.228 152 P CA -0.186 62.635 63.100 -0.465 0.000 0.786 152 P CB 0.738 32.283 31.700 -0.259 0.000 0.927 153 T N 3.357 117.911 114.554 -0.000 0.000 2.756 153 T HA 0.327 4.680 4.350 0.004 0.000 0.290 153 T C -0.028 174.708 174.700 0.060 0.000 0.985 153 T CA -0.427 61.696 62.100 0.038 0.000 0.955 153 T CB 0.312 69.217 68.868 0.061 0.000 0.930 153 T HN 0.269 nan 8.240 nan 0.000 0.451 154 K N 3.154 123.597 120.400 0.070 0.000 2.328 154 K HA 0.610 4.933 4.320 0.004 0.000 0.246 154 K C -2.438 174.232 176.600 0.117 0.000 0.955 154 K CA -2.047 54.288 56.287 0.079 0.000 0.817 154 K CB 0.873 33.414 32.500 0.069 0.000 1.208 154 K HN 0.306 nan 8.250 nan 0.000 0.432 155 P HA 0.005 nan 4.420 nan 0.000 0.267 155 P C -1.001 176.374 177.300 0.125 0.000 1.201 155 P CA 0.010 63.119 63.100 0.014 0.000 0.775 155 P CB 0.201 31.878 31.700 -0.038 0.000 0.854 156 F N 0.000 119.948 119.950 -0.003 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