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 1dwk_1_G DATA FIRST_RESID 2 DATA SEQUENCE IQSQINRNIR LDLADAILLS KAKKDLSFAE IADGTGLAEA FVTAALLGQQ DATA SEQUENCE ALPADAARLV GAKLDLDEDS ILLLQXIPLR GCIDDRIPTD PTXYRFYEXL DATA SEQUENCE QVYGTTLKAL VHEKFGDGII SAINFKLDVK KVADPEGGER AVITLDGKYL DATA SEQUENCE PTKPF 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.306 61.300 0.010 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 Q N 4.430 124.236 119.800 0.009 0.000 2.359 3 Q HA 0.648 4.989 4.340 0.002 0.000 0.274 3 Q C -1.327 174.677 176.000 0.007 0.000 1.074 3 Q CA -0.766 55.041 55.803 0.007 0.000 0.810 3 Q CB 2.406 31.148 28.738 0.007 0.000 1.342 3 Q HN 0.706 nan 8.270 nan 0.000 0.427 4 S N 0.851 116.554 115.700 0.004 0.000 2.569 4 S HA 0.624 5.095 4.470 0.002 0.000 0.280 4 S C -0.485 174.115 174.600 0.000 0.000 1.111 4 S CA -0.898 57.304 58.200 0.003 0.000 0.887 4 S CB 2.400 65.602 63.200 0.002 0.000 1.095 4 S HN 0.367 nan 8.310 nan 0.000 0.476 5 Q N 0.777 120.576 119.800 -0.002 0.000 2.205 5 Q HA 0.502 4.843 4.340 0.002 0.000 0.249 5 Q C 0.610 176.607 176.000 -0.005 0.000 0.948 5 Q CA -0.472 55.328 55.803 -0.004 0.000 0.895 5 Q CB 1.669 30.404 28.738 -0.006 0.000 1.249 5 Q HN 0.927 nan 8.270 nan 0.000 0.458 6 I N -2.411 118.155 120.570 -0.005 0.000 4.439 6 I HA 0.344 4.515 4.170 0.002 0.000 0.331 6 I C 0.033 176.146 176.117 -0.007 0.000 1.345 6 I CA -0.270 61.026 61.300 -0.006 0.000 1.193 6 I CB 0.699 38.697 38.000 -0.005 0.000 1.221 6 I HN 0.243 nan 8.210 nan 0.000 0.429 7 N N 2.177 120.873 118.700 -0.007 0.000 2.448 7 N HA 0.286 5.027 4.740 0.002 0.000 0.279 7 N C 0.894 176.399 175.510 -0.009 0.000 1.025 7 N CA -0.824 52.222 53.050 -0.007 0.000 0.898 7 N CB 1.537 40.021 38.487 -0.006 0.000 1.303 7 N HN 0.288 nan 8.380 nan 0.000 0.495 8 R N 2.826 123.319 120.500 -0.011 0.000 2.193 8 R HA -0.026 4.315 4.340 0.002 0.000 0.229 8 R C 0.239 176.532 176.300 -0.011 0.000 1.110 8 R CA 0.907 56.999 56.100 -0.013 0.000 0.988 8 R CB -0.299 29.991 30.300 -0.016 0.000 0.871 8 R HN 0.378 nan 8.270 nan 0.000 0.458 9 N N 1.199 119.894 118.700 -0.008 0.000 2.289 9 N HA -0.085 4.656 4.740 0.002 0.000 0.184 9 N C 1.654 177.161 175.510 -0.005 0.000 1.016 9 N CA 0.957 54.003 53.050 -0.007 0.000 0.872 9 N CB -0.077 38.407 38.487 -0.005 0.000 0.973 9 N HN 0.237 nan 8.380 nan 0.000 0.433 10 I N 1.235 121.802 120.570 -0.006 0.000 2.142 10 I HA -0.188 3.983 4.170 0.002 0.000 0.240 10 I C 2.154 178.268 176.117 -0.005 0.000 1.078 10 I CA 1.163 62.461 61.300 -0.004 0.000 1.343 10 I CB -0.758 37.239 38.000 -0.004 0.000 1.046 10 I HN 0.100 nan 8.210 nan 0.000 0.405 11 R N 0.472 120.968 120.500 -0.008 0.000 2.148 11 R HA 0.010 4.351 4.340 0.002 0.000 0.223 11 R C 2.272 178.567 176.300 -0.009 0.000 1.088 11 R CA 0.686 56.780 56.100 -0.010 0.000 0.985 11 R CB -0.510 29.780 30.300 -0.016 0.000 0.880 11 R HN 0.407 nan 8.270 nan 0.000 0.451 12 L N 0.525 121.742 121.223 -0.009 0.000 2.141 12 L HA -0.151 4.190 4.340 0.002 0.000 0.209 12 L C 1.663 178.533 176.870 -0.001 0.000 1.094 12 L CA 1.057 55.893 54.840 -0.007 0.000 0.763 12 L CB -0.387 41.667 42.059 -0.008 0.000 0.908 12 L HN 0.023 nan 8.230 nan 0.000 0.437 13 D N 0.087 120.486 120.400 -0.001 0.000 2.144 13 D HA -0.164 4.477 4.640 0.002 0.000 0.200 13 D C 2.050 178.352 176.300 0.004 0.000 0.978 13 D CA 0.913 54.914 54.000 0.002 0.000 0.833 13 D CB -0.077 40.724 40.800 0.001 0.000 0.961 13 D HN 0.102 nan 8.370 nan 0.000 0.470 14 L N 1.153 122.378 121.223 0.003 0.000 2.012 14 L HA -0.116 4.225 4.340 0.002 0.000 0.210 14 L C 2.131 179.008 176.870 0.011 0.000 1.073 14 L CA 1.904 56.747 54.840 0.005 0.000 0.748 14 L CB -0.978 41.083 42.059 0.003 0.000 0.891 14 L HN -0.013 nan 8.230 nan 0.000 0.431 15 A N -0.708 122.118 122.820 0.011 0.000 1.917 15 A HA -0.271 4.050 4.320 0.002 0.000 0.219 15 A C 2.016 179.618 177.584 0.030 0.000 1.182 15 A CA 2.113 54.164 52.037 0.023 0.000 0.633 15 A CB -0.946 18.063 19.000 0.015 0.000 0.819 15 A HN 0.584 nan 8.150 nan 0.000 0.448 16 D N -0.091 120.321 120.400 0.020 0.000 2.117 16 D HA -0.051 4.590 4.640 0.002 0.000 0.197 16 D C 2.261 178.570 176.300 0.016 0.000 0.987 16 D CA 1.545 55.557 54.000 0.020 0.000 0.829 16 D CB -0.490 40.318 40.800 0.013 0.000 0.961 16 D HN 0.446 nan 8.370 nan 0.000 0.460 17 A N 0.816 123.643 122.820 0.012 0.000 1.902 17 A HA -0.124 4.197 4.320 0.002 0.000 0.217 17 A C 2.396 179.984 177.584 0.008 0.000 1.181 17 A CA 0.795 52.837 52.037 0.008 0.000 0.623 17 A CB -0.705 18.298 19.000 0.006 0.000 0.818 17 A HN 0.173 nan 8.150 nan 0.000 0.443 18 I N -0.284 120.295 120.570 0.015 0.000 2.208 18 I HA -0.274 3.897 4.170 0.002 0.000 0.245 18 I C 2.339 178.463 176.117 0.011 0.000 1.097 18 I CA 1.216 62.526 61.300 0.018 0.000 1.363 18 I CB -0.272 37.750 38.000 0.037 0.000 1.051 18 I HN 0.307 nan 8.210 nan 0.000 0.413 19 L N -0.318 120.921 121.223 0.027 0.000 2.141 19 L HA -0.214 4.127 4.340 0.002 0.000 0.209 19 L C 2.501 179.366 176.870 -0.009 0.000 1.094 19 L CA 0.800 55.651 54.840 0.019 0.000 0.763 19 L CB -0.444 41.648 42.059 0.055 0.000 0.908 19 L HN 0.299 nan 8.230 nan 0.000 0.437 20 L N -0.904 120.317 121.223 -0.003 0.000 2.072 20 L HA -0.150 4.191 4.340 0.002 0.000 0.205 20 L C 2.716 179.575 176.870 -0.019 0.000 1.079 20 L CA 1.760 56.595 54.840 -0.009 0.000 0.752 20 L CB -0.510 41.547 42.059 -0.003 0.000 0.906 20 L HN 0.127 nan 8.230 nan 0.000 0.436 21 S N -0.510 115.179 115.700 -0.019 0.000 2.353 21 S HA -0.309 4.162 4.470 0.002 0.000 0.222 21 S C 2.223 176.797 174.600 -0.043 0.000 1.035 21 S CA 1.914 60.099 58.200 -0.025 0.000 1.025 21 S CB -0.395 62.794 63.200 -0.018 0.000 0.902 21 S HN 0.530 nan 8.310 nan 0.000 0.440 22 K N 0.525 120.887 120.400 -0.063 0.000 2.044 22 K HA -0.148 4.173 4.320 0.002 0.000 0.210 22 K C 2.139 178.677 176.600 -0.103 0.000 1.049 22 K CA 1.550 57.771 56.287 -0.111 0.000 0.927 22 K CB -0.592 31.796 32.500 -0.186 0.000 0.713 22 K HN 0.418 nan 8.250 nan 0.000 0.443 23 A N 1.037 123.810 122.820 -0.078 0.000 1.930 23 A HA -0.134 4.187 4.320 0.002 0.000 0.217 23 A C 1.895 179.453 177.584 -0.044 0.000 1.175 23 A CA 1.551 53.552 52.037 -0.060 0.000 0.627 23 A CB -0.312 18.665 19.000 -0.038 0.000 0.815 23 A HN 0.330 nan 8.150 nan 0.000 0.443 24 K N -0.172 120.206 120.400 -0.036 0.000 2.097 24 K HA -0.100 4.221 4.320 0.002 0.000 0.206 24 K C 1.551 178.133 176.600 -0.030 0.000 1.049 24 K CA 1.528 57.799 56.287 -0.027 0.000 0.933 24 K CB -0.108 32.380 32.500 -0.021 0.000 0.717 24 K HN 0.394 nan 8.250 nan 0.000 0.442 25 K N 0.538 120.915 120.400 -0.039 0.000 2.444 25 K HA -0.047 4.274 4.320 0.002 0.000 0.193 25 K C -0.224 176.349 176.600 -0.045 0.000 1.024 25 K CA 0.263 56.527 56.287 -0.039 0.000 1.077 25 K CB 0.240 32.716 32.500 -0.040 0.000 0.833 25 K HN 0.036 nan 8.250 nan 0.000 0.517 26 D N 1.180 121.548 120.400 -0.053 0.000 2.708 26 D HA -0.177 4.464 4.640 0.002 0.000 0.236 26 D C -1.005 175.253 176.300 -0.070 0.000 1.146 26 D CA 0.547 54.513 54.000 -0.056 0.000 0.662 26 D CB -1.090 39.688 40.800 -0.037 0.000 1.059 26 D HN 0.149 nan 8.370 nan 0.000 0.428 27 L N 0.064 121.225 121.223 -0.103 0.000 2.399 27 L HA 0.519 4.860 4.340 0.002 0.000 0.265 27 L C 1.161 177.919 176.870 -0.187 0.000 1.089 27 L CA -0.536 54.230 54.840 -0.122 0.000 0.802 27 L CB 1.559 43.542 42.059 -0.126 0.000 1.180 27 L HN 0.233 nan 8.230 nan 0.000 0.454 28 S N -0.337 115.270 115.700 -0.155 0.000 2.651 28 S HA 0.413 4.884 4.470 0.002 0.000 0.291 28 S C 0.622 175.111 174.600 -0.185 0.000 1.141 28 S CA -0.639 57.459 58.200 -0.169 0.000 1.027 28 S CB 1.033 64.210 63.200 -0.038 0.000 1.043 28 S HN 0.393 nan 8.310 nan 0.000 0.530 29 F N 0.932 120.885 119.950 0.006 0.000 2.234 29 F HA 0.101 4.629 4.527 0.002 0.000 0.299 29 F C 2.760 178.565 175.800 0.009 0.000 1.087 29 F CA 1.196 59.199 58.000 0.006 0.000 1.340 29 F CB -1.025 37.977 39.000 0.003 0.000 1.031 29 F HN 0.791 nan 8.300 nan 0.000 0.500 30 A N 0.544 123.467 122.820 0.173 0.000 1.902 30 A HA -0.244 4.077 4.320 0.002 0.000 0.217 30 A C 2.206 179.831 177.584 0.069 0.000 1.181 30 A CA 1.926 54.026 52.037 0.104 0.000 0.623 30 A CB -0.916 18.128 19.000 0.074 0.000 0.818 30 A HN 0.548 nan 8.150 nan 0.000 0.443 31 E N -0.235 119.989 120.200 0.041 0.000 2.152 31 E HA -0.102 4.249 4.350 0.002 0.000 0.192 31 E C 1.823 178.438 176.600 0.024 0.000 0.983 31 E CA 1.075 57.487 56.400 0.020 0.000 0.818 31 E CB -0.413 29.286 29.700 -0.001 0.000 0.758 31 E HN 0.608 nan 8.360 nan 0.000 0.467 32 I N 1.682 122.270 120.570 0.030 0.000 2.226 32 I HA -0.212 3.959 4.170 0.002 0.000 0.245 32 I C 2.616 178.773 176.117 0.066 0.000 1.100 32 I CA 1.229 62.553 61.300 0.041 0.000 1.374 32 I CB -0.226 37.802 38.000 0.046 0.000 1.057 32 I HN 0.248 nan 8.210 nan 0.000 0.413 33 A N -0.653 122.220 122.820 0.088 0.000 2.016 33 A HA -0.075 4.246 4.320 0.002 0.000 0.217 33 A C 0.805 178.425 177.584 0.060 0.000 1.162 33 A CA 0.457 52.546 52.037 0.086 0.000 0.662 33 A CB -0.391 18.669 19.000 0.099 0.000 0.812 33 A HN 0.230 nan 8.150 nan 0.000 0.450 34 D N -0.306 120.123 120.400 0.048 0.000 2.533 34 D HA 0.338 4.979 4.640 0.002 0.000 0.236 34 D C 1.330 177.647 176.300 0.029 0.000 1.137 34 D CA 1.844 55.864 54.000 0.034 0.000 0.867 34 D CB 0.487 41.303 40.800 0.026 0.000 1.170 34 D HN 0.508 nan 8.370 nan 0.000 0.474 35 G N 2.183 110.997 108.800 0.024 0.000 2.195 35 G HA2 -0.325 3.636 3.960 0.002 0.000 0.246 35 G HA3 -0.325 3.636 3.960 0.002 0.000 0.246 35 G C 1.262 176.175 174.900 0.022 0.000 0.984 35 G CA 0.536 45.648 45.100 0.019 0.000 0.633 35 G HN 0.549 nan 8.290 nan 0.000 0.525 36 T N 0.045 114.617 114.554 0.030 0.000 3.054 36 T HA 0.390 4.741 4.350 0.002 0.000 0.259 36 T C 2.138 176.853 174.700 0.025 0.000 1.092 36 T CA 2.057 64.179 62.100 0.036 0.000 1.121 36 T CB -0.395 68.507 68.868 0.057 0.000 0.912 36 T HN 2.017 nan 8.240 nan 0.000 0.489 37 G N 1.264 110.074 108.800 0.017 0.000 2.155 37 G HA2 -0.220 3.741 3.960 0.002 0.000 0.257 37 G HA3 -0.220 3.741 3.960 0.002 0.000 0.257 37 G C -0.024 174.871 174.900 -0.009 0.000 0.983 37 G CA 0.318 45.419 45.100 0.001 0.000 0.676 37 G HN 0.524 nan 8.290 nan 0.000 0.528 38 L N -0.340 120.893 121.223 0.015 0.000 2.341 38 L HA 0.814 5.155 4.340 0.002 0.000 0.267 38 L C 0.905 177.807 176.870 0.053 0.000 1.009 38 L CA -0.908 53.939 54.840 0.013 0.000 0.819 38 L CB 1.918 44.014 42.059 0.062 0.000 1.323 38 L HN 0.243 nan 8.230 nan 0.000 0.425 39 A N 0.805 123.652 122.820 0.046 0.000 2.498 39 A HA 0.091 4.412 4.320 0.002 0.000 0.239 39 A C 1.199 178.847 177.584 0.106 0.000 1.068 39 A CA 0.133 52.208 52.037 0.063 0.000 0.766 39 A CB 0.132 19.159 19.000 0.045 0.000 1.003 39 A HN 0.980 nan 8.150 nan 0.000 0.497 40 E N 2.553 122.795 120.200 0.069 0.000 2.118 40 E HA -0.176 4.175 4.350 0.002 0.000 0.195 40 E C 1.731 178.351 176.600 0.034 0.000 0.992 40 E CA 1.519 57.958 56.400 0.065 0.000 0.804 40 E CB -0.342 29.392 29.700 0.056 0.000 0.741 40 E HN 0.678 nan 8.360 nan 0.000 0.458 41 A N 0.732 123.568 122.820 0.026 0.000 1.933 41 A HA -0.122 4.199 4.320 0.002 0.000 0.218 41 A C 2.015 179.605 177.584 0.011 0.000 1.175 41 A CA 1.303 53.334 52.037 -0.011 0.000 0.628 41 A CB -0.845 18.151 19.000 -0.008 0.000 0.814 41 A HN 0.457 nan 8.150 nan 0.000 0.444 42 F N 0.401 120.327 119.950 -0.039 0.000 2.128 42 F HA -0.101 4.427 4.527 0.002 0.000 0.295 42 F C 2.250 178.038 175.800 -0.020 0.000 1.100 42 F CA 1.860 59.845 58.000 -0.025 0.000 1.260 42 F CB -0.140 38.849 39.000 -0.018 0.000 1.009 42 F HN 0.023 nan 8.300 nan 0.000 0.476 43 V N -0.336 119.649 119.914 0.118 0.000 2.358 43 V HA -0.289 3.832 4.120 0.002 0.000 0.246 43 V C 2.288 178.350 176.094 -0.054 0.000 1.047 43 V CA 2.340 64.669 62.300 0.049 0.000 1.035 43 V CB -1.136 30.762 31.823 0.124 0.000 0.658 43 V HN 0.403 nan 8.190 nan 0.000 0.452 44 T N 0.515 115.022 114.554 -0.077 0.000 2.746 44 T HA -0.164 4.187 4.350 0.002 0.000 0.267 44 T C 2.091 176.654 174.700 -0.228 0.000 1.039 44 T CA 1.640 63.626 62.100 -0.190 0.000 1.142 44 T CB -0.439 68.194 68.868 -0.390 0.000 0.866 44 T HN 0.571 nan 8.240 nan 0.000 0.444 45 A N 1.482 124.153 122.820 -0.248 0.000 1.908 45 A HA 0.095 4.416 4.320 0.002 0.000 0.218 45 A C 2.647 180.078 177.584 -0.254 0.000 1.181 45 A CA 1.927 53.812 52.037 -0.253 0.000 0.627 45 A CB -1.133 17.700 19.000 -0.280 0.000 0.818 45 A HN 0.514 nan 8.150 nan 0.000 0.445 46 A N -0.043 122.583 122.820 -0.323 0.000 1.883 46 A HA -0.104 4.217 4.320 0.002 0.000 0.217 46 A C 2.154 179.672 177.584 -0.111 0.000 1.186 46 A CA 1.594 53.488 52.037 -0.238 0.000 0.624 46 A CB -0.723 18.136 19.000 -0.234 0.000 0.822 46 A HN 0.494 nan 8.150 nan 0.000 0.444 47 L N -0.694 120.493 121.223 -0.061 0.000 2.079 47 L HA -0.160 4.181 4.340 0.002 0.000 0.210 47 L C 1.889 178.757 176.870 -0.004 0.000 1.081 47 L CA 0.929 55.773 54.840 0.007 0.000 0.752 47 L CB -0.498 41.620 42.059 0.099 0.000 0.896 47 L HN 0.361 nan 8.230 nan 0.000 0.433 48 L N -0.355 120.840 121.223 -0.048 0.000 2.612 48 L HA 0.177 4.518 4.340 0.002 0.000 0.230 48 L C 1.300 178.135 176.870 -0.058 0.000 1.140 48 L CA 0.469 55.280 54.840 -0.049 0.000 0.896 48 L CB -0.419 41.587 42.059 -0.089 0.000 1.065 48 L HN 0.490 nan 8.230 nan 0.000 0.447 49 G N -0.155 108.606 108.800 -0.066 0.000 2.141 49 G HA2 -0.220 3.741 3.960 0.002 0.000 0.231 49 G HA3 -0.220 3.741 3.960 0.002 0.000 0.231 49 G C 0.668 175.523 174.900 -0.076 0.000 0.984 49 G CA -0.081 44.984 45.100 -0.058 0.000 0.660 49 G HN 0.350 nan 8.290 nan 0.000 0.525 50 Q N -0.846 118.886 119.800 -0.113 0.000 2.189 50 Q HA 0.270 4.611 4.340 0.002 0.000 0.223 50 Q C 0.752 176.660 176.000 -0.153 0.000 0.828 50 Q CA 0.604 56.338 55.803 -0.115 0.000 0.967 50 Q CB 0.900 29.569 28.738 -0.116 0.000 1.139 50 Q HN 0.640 nan 8.270 nan 0.000 0.497 51 Q N -0.500 119.169 119.800 -0.218 0.000 2.553 51 Q HA 0.742 5.083 4.340 0.002 0.000 0.293 51 Q C -1.263 174.635 176.000 -0.169 0.000 1.038 51 Q CA -0.684 54.950 55.803 -0.283 0.000 0.777 51 Q CB 2.146 30.401 28.738 -0.807 0.000 1.487 51 Q HN 0.058 nan 8.270 nan 0.000 0.426 52 A N 1.212 124.002 122.820 -0.050 0.000 2.324 52 A HA 0.733 5.054 4.320 0.002 0.000 0.330 52 A C -0.672 176.983 177.584 0.118 0.000 1.165 52 A CA -0.531 51.522 52.037 0.027 0.000 0.813 52 A CB 0.572 19.608 19.000 0.061 0.000 1.197 52 A HN 0.563 nan 8.150 nan 0.000 0.484 53 L N 3.109 124.385 121.223 0.090 0.000 2.312 53 L HA 0.364 4.705 4.340 0.002 0.000 0.281 53 L C -1.991 174.943 176.870 0.108 0.000 1.070 53 L CA -1.955 52.971 54.840 0.142 0.000 0.805 53 L CB 1.492 43.605 42.059 0.090 0.000 1.174 53 L HN 0.487 nan 8.230 nan 0.000 0.434 54 P HA 0.002 nan 4.420 nan 0.000 0.269 54 P C 0.155 177.484 177.300 0.048 0.000 1.217 54 P CA -0.133 63.004 63.100 0.061 0.000 0.783 54 P CB 0.708 32.434 31.700 0.043 0.000 0.898 55 A N 1.658 124.498 122.820 0.033 0.000 1.933 55 A HA -0.202 4.119 4.320 0.002 0.000 0.218 55 A C 1.711 179.310 177.584 0.025 0.000 1.175 55 A CA 1.874 53.927 52.037 0.027 0.000 0.628 55 A CB -1.192 17.820 19.000 0.019 0.000 0.814 55 A HN 0.482 nan 8.150 nan 0.000 0.444 56 D N -0.048 120.366 120.400 0.023 0.000 2.144 56 D HA -0.004 4.637 4.640 0.002 0.000 0.200 56 D C 2.189 178.505 176.300 0.027 0.000 0.978 56 D CA 1.410 55.422 54.000 0.021 0.000 0.833 56 D CB -0.352 40.458 40.800 0.016 0.000 0.961 56 D HN 0.428 nan 8.370 nan 0.000 0.470 57 A N 0.898 123.741 122.820 0.038 0.000 1.929 57 A HA 0.046 4.367 4.320 0.002 0.000 0.216 57 A C 2.283 179.896 177.584 0.047 0.000 1.176 57 A CA 1.777 53.843 52.037 0.049 0.000 0.628 57 A CB -0.524 18.520 19.000 0.074 0.000 0.816 57 A HN 0.214 nan 8.150 nan 0.000 0.444 58 A N -0.173 122.674 122.820 0.044 0.000 1.933 58 A HA -0.145 4.176 4.320 0.002 0.000 0.218 58 A C 2.253 179.853 177.584 0.027 0.000 1.175 58 A CA 1.473 53.531 52.037 0.036 0.000 0.628 58 A CB -0.427 18.593 19.000 0.033 0.000 0.814 58 A HN 0.525 nan 8.150 nan 0.000 0.444 59 R N -1.365 119.149 120.500 0.024 0.000 2.092 59 R HA -0.048 4.293 4.340 0.002 0.000 0.231 59 R C 2.108 178.419 176.300 0.018 0.000 1.119 59 R CA 1.295 57.406 56.100 0.018 0.000 0.970 59 R CB -0.461 29.849 30.300 0.015 0.000 0.864 59 R HN 0.485 nan 8.270 nan 0.000 0.440 60 L N 0.816 122.052 121.223 0.022 0.000 2.017 60 L HA -0.163 4.178 4.340 0.002 0.000 0.208 60 L C 2.359 179.242 176.870 0.021 0.000 1.073 60 L CA 1.533 56.385 54.840 0.021 0.000 0.745 60 L CB -0.372 41.701 42.059 0.025 0.000 0.894 60 L HN 0.069 nan 8.230 nan 0.000 0.432 61 V N -2.657 117.275 119.914 0.029 0.000 2.427 61 V HA -0.034 4.087 4.120 0.002 0.000 0.248 61 V C 2.341 178.447 176.094 0.019 0.000 1.051 61 V CA 1.601 63.918 62.300 0.028 0.000 1.048 61 V CB -1.975 29.873 31.823 0.042 0.000 0.666 61 V HN 0.423 nan 8.190 nan 0.000 0.456 62 G N 0.222 109.033 108.800 0.018 0.000 2.440 62 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 62 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 62 G C 1.726 176.631 174.900 0.008 0.000 1.154 62 G CA 1.397 46.505 45.100 0.013 0.000 0.767 62 G HN 0.943 nan 8.290 nan 0.000 0.552 63 A N 0.667 123.492 122.820 0.008 0.000 1.929 63 A HA 0.072 4.393 4.320 0.002 0.000 0.216 63 A C 2.295 179.880 177.584 0.002 0.000 1.176 63 A CA 1.750 53.790 52.037 0.005 0.000 0.628 63 A CB -0.254 18.749 19.000 0.006 0.000 0.816 63 A HN 0.392 nan 8.150 nan 0.000 0.444 64 K N -0.559 119.843 120.400 0.002 0.000 2.148 64 K HA 0.039 4.360 4.320 0.002 0.000 0.204 64 K C 1.076 177.670 176.600 -0.010 0.000 1.050 64 K CA 1.055 57.340 56.287 -0.004 0.000 0.942 64 K CB -0.202 32.296 32.500 -0.003 0.000 0.724 64 K HN 0.435 nan 8.250 nan 0.000 0.446 65 L N 0.549 121.768 121.223 -0.007 0.000 2.640 65 L HA 0.076 4.417 4.340 0.002 0.000 0.230 65 L C -0.601 176.264 176.870 -0.008 0.000 1.123 65 L CA -0.151 54.682 54.840 -0.011 0.000 0.900 65 L CB 0.163 42.218 42.059 -0.007 0.000 1.146 65 L HN 0.106 nan 8.230 nan 0.000 0.484 66 D N 1.055 121.452 120.400 -0.004 0.000 2.723 66 D HA -0.166 4.475 4.640 0.002 0.000 0.236 66 D C -0.134 176.165 176.300 -0.001 0.000 1.138 66 D CA 0.864 54.862 54.000 -0.003 0.000 0.676 66 D CB -1.139 39.657 40.800 -0.006 0.000 1.069 66 D HN 0.195 nan 8.370 nan 0.000 0.430 67 L N 0.519 121.743 121.223 0.002 0.000 2.395 67 L HA 0.245 4.586 4.340 0.002 0.000 0.269 67 L C 1.367 178.239 176.870 0.003 0.000 1.133 67 L CA -0.746 54.096 54.840 0.003 0.000 0.812 67 L CB 0.543 42.605 42.059 0.006 0.000 1.125 67 L HN 0.027 nan 8.230 nan 0.000 0.452 68 D N 0.554 120.955 120.400 0.003 0.000 2.414 68 D HA 0.007 4.648 4.640 0.002 0.000 0.251 68 D C 0.636 176.939 176.300 0.004 0.000 1.252 68 D CA -0.419 53.583 54.000 0.003 0.000 0.999 68 D CB 0.661 41.462 40.800 0.002 0.000 1.093 68 D HN 0.340 nan 8.370 nan 0.000 0.515 69 E N -0.410 119.793 120.200 0.004 0.000 2.106 69 E HA -0.122 4.229 4.350 0.002 0.000 0.192 69 E C 1.348 177.951 176.600 0.005 0.000 0.984 69 E CA 0.925 57.328 56.400 0.005 0.000 0.806 69 E CB -0.219 29.483 29.700 0.004 0.000 0.750 69 E HN 0.481 nan 8.360 nan 0.000 0.458 70 D N 0.234 120.637 120.400 0.004 0.000 2.117 70 D HA -0.067 4.574 4.640 0.002 0.000 0.197 70 D C 2.017 178.320 176.300 0.005 0.000 0.987 70 D CA 0.911 54.914 54.000 0.004 0.000 0.829 70 D CB -0.194 40.608 40.800 0.003 0.000 0.961 70 D HN -0.016 nan 8.370 nan 0.000 0.460 71 S N 0.269 115.972 115.700 0.005 0.000 2.356 71 S HA -0.095 4.376 4.470 0.002 0.000 0.223 71 S C 2.192 176.797 174.600 0.008 0.000 1.032 71 S CA 0.524 58.728 58.200 0.006 0.000 1.005 71 S CB -0.179 63.025 63.200 0.006 0.000 0.867 71 S HN 0.273 nan 8.310 nan 0.000 0.449 72 I N 1.008 121.583 120.570 0.009 0.000 2.264 72 I HA -0.185 3.986 4.170 0.002 0.000 0.248 72 I C 2.298 178.422 176.117 0.012 0.000 1.111 72 I CA 0.794 62.101 61.300 0.011 0.000 1.382 72 I CB -0.286 37.721 38.000 0.011 0.000 1.060 72 I HN 0.230 nan 8.210 nan 0.000 0.418 73 L N 0.630 121.859 121.223 0.009 0.000 2.056 73 L HA -0.162 4.179 4.340 0.002 0.000 0.207 73 L C 2.278 179.153 176.870 0.009 0.000 1.078 73 L CA 1.774 56.620 54.840 0.009 0.000 0.749 73 L CB -0.488 41.575 42.059 0.007 0.000 0.901 73 L HN 0.126 nan 8.230 nan 0.000 0.433 74 L N -1.143 120.083 121.223 0.006 0.000 2.079 74 L HA -0.252 4.089 4.340 0.002 0.000 0.210 74 L C 2.460 179.333 176.870 0.004 0.000 1.081 74 L CA 1.166 56.009 54.840 0.004 0.000 0.752 74 L CB -0.509 41.552 42.059 0.002 0.000 0.896 74 L HN 0.310 nan 8.230 nan 0.000 0.433 75 L N -0.895 120.331 121.223 0.006 0.000 2.353 75 L HA -0.157 4.184 4.340 0.002 0.000 0.220 75 L C 1.337 178.215 176.870 0.013 0.000 1.133 75 L CA 0.623 55.467 54.840 0.006 0.000 0.798 75 L CB -0.286 41.781 42.059 0.012 0.000 0.922 75 L HN 0.406 nan 8.230 nan 0.000 0.445 79 P HA 0.258 nan 4.420 nan 0.000 0.278 79 P C -0.573 176.717 177.300 -0.016 0.000 1.258 79 P CA -0.626 62.463 63.100 -0.018 0.000 0.811 79 P CB 1.671 33.352 31.700 -0.033 0.000 1.063 80 L N 3.065 124.278 121.223 -0.016 0.000 2.334 80 L HA 0.230 4.571 4.340 0.002 0.000 0.286 80 L C 0.509 177.366 176.870 -0.022 0.000 1.108 80 L CA -0.194 54.636 54.840 -0.016 0.000 0.875 80 L CB -0.972 41.080 42.059 -0.013 0.000 1.246 80 L HN 0.395 nan 8.230 nan 0.000 0.439 81 R N 3.067 123.552 120.500 -0.025 0.000 2.615 81 R HA 0.602 4.943 4.340 0.002 0.000 0.270 81 R C 0.100 176.381 176.300 -0.031 0.000 1.081 81 R CA 0.113 56.194 56.100 -0.033 0.000 1.154 81 R CB 0.776 31.055 30.300 -0.036 0.000 1.063 81 R HN 0.842 nan 8.270 nan 0.000 0.519 82 G N 0.219 108.997 108.800 -0.036 0.000 2.588 82 G HA2 -0.092 3.869 3.960 0.002 0.000 0.239 82 G HA3 -0.092 3.869 3.960 0.002 0.000 0.239 82 G C 0.116 174.997 174.900 -0.032 0.000 1.275 82 G CA -0.455 44.625 45.100 -0.032 0.000 1.181 82 G HN 0.838 nan 8.290 nan 0.000 0.595 83 C N 1.330 120.608 119.300 -0.037 0.000 2.673 83 C HA 0.583 5.044 4.460 0.002 0.000 0.264 83 C C 1.283 176.258 174.990 -0.026 0.000 1.304 83 C CA -0.473 58.524 59.018 -0.035 0.000 1.727 83 C CB -1.213 26.498 27.740 -0.048 0.000 1.932 83 C HN 0.593 nan 8.230 nan 0.000 0.563 84 I N 2.899 123.455 120.570 -0.024 0.000 2.416 84 I HA 0.160 4.331 4.170 0.002 0.000 0.288 84 I C 1.389 177.494 176.117 -0.020 0.000 1.051 84 I CA 0.290 61.578 61.300 -0.020 0.000 1.375 84 I CB 0.750 38.736 38.000 -0.025 0.000 1.407 84 I HN 0.187 nan 8.210 nan 0.000 0.516 85 D N 4.058 124.449 120.400 -0.016 0.000 2.087 85 D HA -0.237 4.404 4.640 0.002 0.000 0.192 85 D C 0.627 176.916 176.300 -0.017 0.000 0.993 85 D CA 1.702 55.693 54.000 -0.014 0.000 0.828 85 D CB 0.245 41.039 40.800 -0.010 0.000 0.968 85 D HN 0.577 nan 8.370 nan 0.000 0.448 86 D N -1.583 118.804 120.400 -0.023 0.000 2.621 86 D HA 0.267 4.908 4.640 0.002 0.000 0.274 86 D C 0.075 176.351 176.300 -0.039 0.000 1.215 86 D CA -0.318 53.667 54.000 -0.025 0.000 0.810 86 D CB -0.170 40.617 40.800 -0.021 0.000 1.248 86 D HN 0.215 nan 8.370 nan 0.000 0.517 87 R N 0.010 120.486 120.500 -0.041 0.000 1.706 87 R HA -0.201 4.140 4.340 0.002 0.000 0.091 87 R C 0.066 176.296 176.300 -0.116 0.000 0.932 87 R CA 1.559 57.628 56.100 -0.052 0.000 1.944 87 R CB -1.163 29.116 30.300 -0.036 0.000 0.506 87 R HN 0.325 nan 8.270 nan 0.000 0.707 88 I N 2.311 122.783 120.570 -0.163 0.000 2.378 88 I HA 0.329 4.500 4.170 0.002 0.000 0.291 88 I C -2.107 173.921 176.117 -0.150 0.000 0.992 88 I CA -2.994 58.112 61.300 -0.323 0.000 1.154 88 I CB 0.804 38.607 38.000 -0.328 0.000 1.315 88 I HN -0.073 nan 8.210 nan 0.000 0.448 89 P HA 0.130 nan 4.420 nan 0.000 0.268 89 P C 0.925 178.279 177.300 0.090 0.000 1.205 89 P CA 0.065 63.184 63.100 0.033 0.000 0.771 89 P CB 0.561 32.321 31.700 0.099 0.000 0.858 90 T N -2.314 112.270 114.554 0.049 0.000 3.037 90 T HA 0.044 4.395 4.350 0.002 0.000 0.252 90 T C 0.485 175.214 174.700 0.048 0.000 1.073 90 T CA 0.084 62.198 62.100 0.024 0.000 1.091 90 T CB -0.452 68.414 68.868 -0.004 0.000 0.935 90 T HN 0.322 nan 8.240 nan 0.000 0.488 91 D N 2.515 122.963 120.400 0.079 0.000 2.351 91 D HA 0.258 4.899 4.640 0.002 0.000 0.251 91 D C -1.540 174.840 176.300 0.134 0.000 1.137 91 D CA -2.088 51.962 54.000 0.083 0.000 0.879 91 D CB 1.498 42.346 40.800 0.080 0.000 1.181 91 D HN -0.074 nan 8.370 nan 0.000 0.448 92 P HA -0.095 nan 4.420 nan 0.000 0.215 92 P C 0.148 177.550 177.300 0.169 0.000 1.153 92 P CA 1.014 64.195 63.100 0.136 0.000 0.853 92 P CB -0.001 31.743 31.700 0.074 0.000 0.788 96 R N 0.795 121.328 120.500 0.055 0.000 2.117 96 R HA -0.105 4.236 4.340 0.002 0.000 0.243 96 R C 1.642 177.756 176.300 -0.310 0.000 1.143 96 R CA 2.050 58.058 56.100 -0.153 0.000 0.968 96 R CB -1.317 28.829 30.300 -0.255 0.000 0.863 96 R HN 0.428 nan 8.270 nan 0.000 0.444 97 F N -0.773 119.159 119.950 -0.031 0.000 2.234 97 F HA -0.171 4.357 4.527 0.001 0.000 0.299 97 F C 2.340 178.096 175.800 -0.073 0.000 1.087 97 F CA 0.953 58.934 58.000 -0.032 0.000 1.340 97 F CB -0.748 38.250 39.000 -0.003 0.000 1.031 97 F HN 0.029 nan 8.300 nan 0.000 0.500 98 Y N 1.176 121.407 120.300 -0.115 0.000 2.242 98 Y HA -0.103 4.448 4.550 0.001 0.000 0.291 98 Y C 1.586 177.298 175.900 -0.314 0.000 1.137 98 Y CA 1.021 58.976 58.100 -0.241 0.000 1.181 98 Y CB -0.477 37.751 38.460 -0.387 0.000 0.989 98 Y HN 0.110 nan 8.280 nan 0.000 0.527 102 Q N 0.187 119.772 119.800 -0.359 0.000 2.124 102 Q HA -0.003 4.338 4.340 0.002 0.000 0.202 102 Q C 1.958 177.853 176.000 -0.175 0.000 0.977 102 Q CA 2.136 57.778 55.803 -0.269 0.000 0.850 102 Q CB 0.016 28.594 28.738 -0.266 0.000 0.901 102 Q HN 0.507 nan 8.270 nan 0.000 0.429 103 V N -1.032 118.777 119.914 -0.176 0.000 2.446 103 V HA -0.156 3.965 4.120 0.002 0.000 0.244 103 V C 1.130 176.992 176.094 -0.386 0.000 1.039 103 V CA 1.343 63.470 62.300 -0.288 0.000 1.045 103 V CB -0.326 31.294 31.823 -0.337 0.000 0.681 103 V HN 0.248 nan 8.190 nan 0.000 0.459 104 Y N 0.303 120.561 120.300 -0.070 0.000 2.481 104 Y HA 0.403 4.954 4.550 0.002 0.000 0.247 104 Y C 2.131 178.000 175.900 -0.052 0.000 1.151 104 Y CA 0.138 58.208 58.100 -0.050 0.000 1.238 104 Y CB -0.029 38.408 38.460 -0.040 0.000 1.179 104 Y HN 0.174 nan 8.280 nan 0.000 0.524 105 G N 0.110 108.926 108.800 0.027 0.000 2.418 105 G HA2 -0.285 3.676 3.960 0.002 0.000 0.217 105 G HA3 -0.285 3.676 3.960 0.002 0.000 0.217 105 G C 1.760 176.664 174.900 0.006 0.000 1.158 105 G CA 1.811 46.912 45.100 0.001 0.000 0.771 105 G HN 0.417 nan 8.290 nan 0.000 0.545 106 T N -1.838 112.715 114.554 -0.001 0.000 2.951 106 T HA -0.042 4.309 4.350 0.002 0.000 0.268 106 T C 2.285 177.000 174.700 0.026 0.000 1.073 106 T CA 1.807 63.912 62.100 0.008 0.000 1.134 106 T CB -0.465 68.403 68.868 0.000 0.000 0.884 106 T HN 0.144 nan 8.240 nan 0.000 0.479 107 T N 2.326 116.911 114.554 0.052 0.000 2.821 107 T HA 0.170 4.521 4.350 0.002 0.000 0.267 107 T C 1.867 176.605 174.700 0.064 0.000 1.046 107 T CA 0.829 62.980 62.100 0.084 0.000 1.139 107 T CB -0.452 68.528 68.868 0.187 0.000 0.871 107 T HN 0.290 nan 8.240 nan 0.000 0.454 108 L N 0.824 122.083 121.223 0.060 0.000 2.012 108 L HA -0.132 4.209 4.340 0.002 0.000 0.210 108 L C 2.682 179.525 176.870 -0.046 0.000 1.073 108 L CA 1.467 56.315 54.840 0.014 0.000 0.748 108 L CB -0.492 41.575 42.059 0.012 0.000 0.891 108 L HN 0.221 nan 8.230 nan 0.000 0.431 109 K N 0.351 120.712 120.400 -0.065 0.000 2.009 109 K HA -0.243 4.078 4.320 0.002 0.000 0.210 109 K C 2.145 178.629 176.600 -0.193 0.000 1.049 109 K CA 1.675 57.861 56.287 -0.169 0.000 0.929 109 K CB -0.176 32.296 32.500 -0.047 0.000 0.714 109 K HN 0.266 nan 8.250 nan 0.000 0.440 110 A N 1.241 124.048 122.820 -0.022 0.000 1.877 110 A HA -0.136 4.185 4.320 0.002 0.000 0.216 110 A C 2.175 179.780 177.584 0.036 0.000 1.186 110 A CA 1.548 53.614 52.037 0.048 0.000 0.620 110 A CB -0.670 18.364 19.000 0.056 0.000 0.822 110 A HN 0.360 nan 8.150 nan 0.000 0.443 111 L N -0.662 120.573 121.223 0.020 0.000 2.156 111 L HA -0.104 4.237 4.340 0.002 0.000 0.208 111 L C 2.476 179.383 176.870 0.062 0.000 1.095 111 L CA 0.617 55.479 54.840 0.035 0.000 0.770 111 L CB -0.483 41.598 42.059 0.037 0.000 0.914 111 L HN 0.235 nan 8.230 nan 0.000 0.439 112 V N -0.570 119.358 119.914 0.024 0.000 2.343 112 V HA -0.296 3.825 4.120 0.002 0.000 0.247 112 V C 2.560 178.723 176.094 0.115 0.000 1.051 112 V CA 1.658 64.016 62.300 0.095 0.000 1.036 112 V CB -0.711 31.046 31.823 -0.110 0.000 0.654 112 V HN 0.451 nan 8.190 nan 0.000 0.451 113 H N -0.194 118.945 119.070 0.115 0.000 2.357 113 H HA -0.141 4.416 4.556 0.002 0.000 0.301 113 H C 2.316 177.673 175.328 0.049 0.000 1.082 113 H CA 1.831 57.933 56.048 0.090 0.000 1.342 113 H CB -0.187 29.619 29.762 0.072 0.000 1.389 113 H HN 0.590 nan 8.280 nan 0.000 0.511 114 E N 1.207 121.490 120.200 0.138 0.000 2.051 114 E HA -0.151 4.200 4.350 0.002 0.000 0.192 114 E C 1.857 178.435 176.600 -0.037 0.000 0.991 114 E CA 1.237 57.664 56.400 0.046 0.000 0.799 114 E CB 0.192 29.907 29.700 0.025 0.000 0.748 114 E HN 0.351 nan 8.360 nan 0.000 0.449 115 K N -1.133 119.212 120.400 -0.092 0.000 2.116 115 K HA -0.033 4.288 4.320 0.002 0.000 0.203 115 K C 1.636 177.901 176.600 -0.558 0.000 1.052 115 K CA 1.134 57.206 56.287 -0.359 0.000 0.952 115 K CB 0.094 32.269 32.500 -0.543 0.000 0.729 115 K HN 0.156 nan 8.250 nan 0.000 0.446 116 F N -0.672 119.107 119.950 -0.284 0.000 2.537 116 F HA 0.278 4.806 4.527 0.002 0.000 0.277 116 F C 1.154 176.683 175.800 -0.451 0.000 1.013 116 F CA 0.388 58.015 58.000 -0.622 0.000 1.332 116 F CB 0.724 38.927 39.000 -1.329 0.000 1.108 116 F HN 0.109 nan 8.300 nan 0.000 0.679 117 G N -0.105 108.718 108.800 0.039 0.000 2.334 117 G HA2 -0.011 3.950 3.960 0.002 0.000 0.315 117 G HA3 -0.011 3.950 3.960 0.002 0.000 0.315 117 G C -1.830 173.307 174.900 0.395 0.000 1.284 117 G CA -0.963 44.263 45.100 0.210 0.000 0.985 117 G HN -0.007 nan 8.290 nan 0.000 0.504 118 D N 0.419 120.970 120.400 0.251 0.000 2.443 118 D HA 0.571 5.212 4.640 0.002 0.000 0.239 118 D C 0.974 177.482 176.300 0.346 0.000 1.136 118 D CA 2.427 56.522 54.000 0.158 0.000 0.879 118 D CB 0.842 41.650 40.800 0.012 0.000 1.195 118 D HN 1.893 nan 8.370 nan 0.000 0.443 119 G N 1.275 110.281 108.800 0.343 0.000 2.250 119 G HA2 0.146 4.107 3.960 0.002 0.000 0.252 119 G HA3 0.146 4.107 3.960 0.002 0.000 0.252 119 G C -0.890 174.158 174.900 0.246 0.000 1.325 119 G CA -0.213 45.019 45.100 0.220 0.000 1.091 119 G HN 0.872 nan 8.290 nan 0.000 0.476 120 I N -2.410 118.224 120.570 0.106 0.000 3.074 120 I HA 0.811 4.982 4.170 0.002 0.000 0.310 120 I C -0.708 175.423 176.117 0.023 0.000 1.153 120 I CA -1.607 59.723 61.300 0.049 0.000 0.993 120 I CB 2.126 40.121 38.000 -0.007 0.000 1.237 120 I HN 0.425 nan 8.210 nan 0.000 0.443 121 I N 2.559 123.104 120.570 -0.042 0.000 2.315 121 I HA 0.250 4.421 4.170 0.002 0.000 0.291 121 I C 0.691 176.780 176.117 -0.047 0.000 1.006 121 I CA 0.070 61.326 61.300 -0.074 0.000 1.265 121 I CB 1.040 38.978 38.000 -0.103 0.000 1.387 121 I HN 0.713 nan 8.210 nan 0.000 0.475 122 S N 4.436 120.125 115.700 -0.019 0.000 2.562 122 S HA 0.364 4.835 4.470 0.002 0.000 0.281 122 S C 0.954 175.529 174.600 -0.042 0.000 1.333 122 S CA -0.116 58.073 58.200 -0.019 0.000 1.052 122 S CB 0.811 64.022 63.200 0.020 0.000 0.884 122 S HN 0.735 nan 8.310 nan 0.000 0.506 123 A N 4.913 127.637 122.820 -0.160 0.000 2.423 123 A HA 0.317 4.638 4.320 0.002 0.000 0.246 123 A C 1.126 178.634 177.584 -0.126 0.000 1.278 123 A CA -0.164 51.648 52.037 -0.374 0.000 0.903 123 A CB -0.181 18.579 19.000 -0.401 0.000 0.997 123 A HN 0.756 nan 8.150 nan 0.000 0.510 124 I N -1.137 119.447 120.570 0.023 0.000 3.366 124 I HA 0.084 4.255 4.170 0.002 0.000 0.267 124 I C 0.414 176.611 176.117 0.133 0.000 1.149 124 I CA 0.457 61.802 61.300 0.075 0.000 1.436 124 I CB -0.921 37.094 38.000 0.025 0.000 1.379 124 I HN 0.274 nan 8.210 nan 0.000 0.460 125 N N 2.298 121.065 118.700 0.110 0.000 2.739 125 N HA 0.087 4.828 4.740 0.002 0.000 0.266 125 N C -1.458 174.156 175.510 0.174 0.000 1.168 125 N CA 0.175 53.284 53.050 0.099 0.000 1.055 125 N CB -0.512 38.005 38.487 0.049 0.000 1.393 125 N HN 0.070 nan 8.380 nan 0.000 0.514 126 F N 2.195 122.142 119.950 -0.004 0.000 2.672 126 F HA 0.377 4.906 4.527 0.003 0.000 0.311 126 F C -1.661 174.144 175.800 0.009 0.000 1.113 126 F CA -0.844 57.154 58.000 -0.003 0.000 0.996 126 F CB 0.975 39.972 39.000 -0.005 0.000 1.286 126 F HN 0.270 nan 8.300 nan 0.000 0.441 127 K N 4.643 124.445 120.400 -0.997 0.000 2.509 127 K HA 0.878 5.199 4.320 0.002 0.000 0.266 127 K C -2.167 173.815 176.600 -1.030 0.000 0.987 127 K CA -1.093 54.761 56.287 -0.722 0.000 0.868 127 K CB 2.838 35.150 32.500 -0.313 0.000 1.421 127 K HN 0.703 nan 8.250 nan 0.000 0.444 128 L N -1.845 119.101 121.223 -0.463 0.000 2.415 128 L HA 0.701 5.043 4.340 0.002 0.000 0.256 128 L C -1.595 175.202 176.870 -0.122 0.000 1.010 128 L CA -0.472 54.206 54.840 -0.271 0.000 0.826 128 L CB 2.126 44.133 42.059 -0.087 0.000 1.405 128 L HN 0.884 nan 8.230 nan 0.000 0.410 129 D N 0.066 120.416 120.400 -0.083 0.000 2.602 129 D HA 0.565 5.206 4.640 0.002 0.000 0.236 129 D C -1.516 174.771 176.300 -0.022 0.000 1.209 129 D CA -0.484 53.488 54.000 -0.046 0.000 0.831 129 D CB 2.541 43.315 40.800 -0.044 0.000 1.478 129 D HN 0.484 nan 8.370 nan 0.000 0.438 130 V N 1.033 120.940 119.914 -0.011 0.000 2.409 130 V HA 0.412 4.533 4.120 0.002 0.000 0.291 130 V C -0.082 176.022 176.094 0.016 0.000 1.020 130 V CA -0.673 61.633 62.300 0.009 0.000 0.848 130 V CB 1.566 33.394 31.823 0.008 0.000 0.990 130 V HN 0.426 nan 8.190 nan 0.000 0.430 131 K N 3.529 123.942 120.400 0.022 0.000 2.316 131 K HA 0.529 4.850 4.320 0.002 0.000 0.251 131 K C -0.784 175.832 176.600 0.027 0.000 0.934 131 K CA -0.927 55.373 56.287 0.021 0.000 0.802 131 K CB 3.090 35.598 32.500 0.013 0.000 1.171 131 K HN 0.546 nan 8.250 nan 0.000 0.426 132 K N 2.442 122.858 120.400 0.026 0.000 2.183 132 K HA 0.350 4.671 4.320 0.002 0.000 0.274 132 K C -1.108 175.504 176.600 0.021 0.000 1.009 132 K CA -0.480 55.823 56.287 0.027 0.000 0.888 132 K CB 1.051 33.568 32.500 0.028 0.000 1.078 132 K HN 0.315 nan 8.250 nan 0.000 0.459 133 V N 2.780 122.706 119.914 0.019 0.000 2.709 133 V HA 0.425 4.546 4.120 0.002 0.000 0.308 133 V C -0.252 175.850 176.094 0.014 0.000 1.062 133 V CA -1.220 61.089 62.300 0.014 0.000 0.901 133 V CB 1.536 33.366 31.823 0.012 0.000 1.003 133 V HN 0.990 nan 8.190 nan 0.000 0.425 134 A N 2.433 125.260 122.820 0.011 0.000 2.462 134 A HA 0.342 4.663 4.320 0.002 0.000 0.243 134 A C 0.068 177.657 177.584 0.009 0.000 1.076 134 A CA 0.088 52.131 52.037 0.011 0.000 0.773 134 A CB 0.106 19.112 19.000 0.009 0.000 1.010 134 A HN 0.861 nan 8.150 nan 0.000 0.493 135 D N 2.283 122.688 120.400 0.009 0.000 2.264 135 D HA 0.284 4.925 4.640 0.002 0.000 0.250 135 D C -1.507 174.797 176.300 0.007 0.000 1.113 135 D CA -1.671 52.334 54.000 0.008 0.000 0.871 135 D CB 1.378 42.183 40.800 0.008 0.000 1.167 135 D HN 0.230 nan 8.370 nan 0.000 0.447 136 P HA -0.012 nan 4.420 nan 0.000 0.229 136 P C 0.361 177.664 177.300 0.005 0.000 1.160 136 P CA 0.707 63.810 63.100 0.005 0.000 0.777 136 P CB 0.448 32.150 31.700 0.004 0.000 0.814 137 E N -0.210 119.993 120.200 0.005 0.000 2.489 137 E HA 0.322 4.673 4.350 0.002 0.000 0.193 137 E C 0.627 177.230 176.600 0.006 0.000 1.057 137 E CA 0.059 56.462 56.400 0.005 0.000 0.866 137 E CB 0.007 29.710 29.700 0.005 0.000 0.916 137 E HN 0.189 nan 8.360 nan 0.000 0.500 138 G N -0.166 108.638 108.800 0.006 0.000 2.627 138 G HA2 0.301 4.262 3.960 0.002 0.000 0.680 138 G HA3 0.301 4.262 3.960 0.002 0.000 0.680 138 G C 0.052 174.957 174.900 0.008 0.000 1.341 138 G CA -0.610 44.495 45.100 0.007 0.000 0.835 138 G HN 0.510 nan 8.290 nan 0.000 0.643 139 G N 0.412 109.218 108.800 0.009 0.000 2.587 139 G HA2 0.360 4.321 3.960 0.002 0.000 0.212 139 G HA3 0.360 4.321 3.960 0.002 0.000 0.212 139 G C -0.411 174.497 174.900 0.012 0.000 1.327 139 G CA 0.467 45.574 45.100 0.011 0.000 0.898 139 G HN 1.493 nan 8.290 nan 0.000 0.551 140 E N -0.334 119.875 120.200 0.015 0.000 2.343 140 E HA 0.686 5.037 4.350 0.002 0.000 0.270 140 E C -0.228 176.383 176.600 0.018 0.000 0.895 140 E CA -0.904 55.507 56.400 0.017 0.000 0.767 140 E CB 2.101 31.813 29.700 0.021 0.000 1.248 140 E HN 0.605 nan 8.360 nan 0.000 0.440 141 R N 0.493 121.005 120.500 0.019 0.000 2.807 141 R HA 0.734 5.075 4.340 0.002 0.000 0.276 141 R C -1.172 175.145 176.300 0.028 0.000 0.979 141 R CA -1.052 55.060 56.100 0.020 0.000 0.928 141 R CB 2.025 32.333 30.300 0.014 0.000 1.191 141 R HN 0.484 nan 8.270 nan 0.000 0.471 142 A N 1.840 124.683 122.820 0.038 0.000 2.292 142 A HA 0.521 4.842 4.320 0.002 0.000 0.319 142 A C -0.469 177.145 177.584 0.051 0.000 1.206 142 A CA -0.602 51.467 52.037 0.054 0.000 0.835 142 A CB 1.098 20.151 19.000 0.088 0.000 1.164 142 A HN 0.392 nan 8.150 nan 0.000 0.505 143 V N 4.348 124.288 119.914 0.044 0.000 2.311 143 V HA 0.300 4.421 4.120 0.002 0.000 0.275 143 V C -0.567 175.554 176.094 0.046 0.000 1.022 143 V CA 0.006 62.328 62.300 0.037 0.000 0.830 143 V CB 0.650 32.485 31.823 0.020 0.000 1.012 143 V HN 0.705 nan 8.190 nan 0.000 0.452 144 I N 4.159 124.769 120.570 0.068 0.000 2.330 144 I HA 0.355 4.526 4.170 0.002 0.000 0.289 144 I C 0.447 176.594 176.117 0.050 0.000 1.001 144 I CA 0.270 61.615 61.300 0.074 0.000 1.193 144 I CB 1.759 39.849 38.000 0.150 0.000 1.345 144 I HN 0.465 nan 8.210 nan 0.000 0.461 145 T N 7.554 122.116 114.554 0.014 0.000 2.743 145 T HA 0.539 4.890 4.350 0.002 0.000 0.292 145 T C -0.095 174.588 174.700 -0.027 0.000 0.972 145 T CA -0.432 61.664 62.100 -0.005 0.000 0.967 145 T CB 0.376 69.227 68.868 -0.028 0.000 0.926 145 T HN 0.250 nan 8.240 nan 0.000 0.459 146 L N 3.863 125.099 121.223 0.021 0.000 2.272 146 L HA 0.548 4.889 4.340 0.002 0.000 0.289 146 L C -0.061 176.807 176.870 -0.005 0.000 1.032 146 L CA -0.732 54.152 54.840 0.073 0.000 0.810 146 L CB 0.949 43.173 42.059 0.274 0.000 1.205 146 L HN 0.531 nan 8.230 nan 0.000 0.422 147 D N 3.096 123.345 120.400 -0.251 0.000 2.402 147 D HA 0.509 5.150 4.640 0.002 0.000 0.252 147 D C -0.490 175.734 176.300 -0.126 0.000 1.294 147 D CA -0.150 53.760 54.000 -0.151 0.000 0.948 147 D CB 1.737 42.422 40.800 -0.190 0.000 1.202 147 D HN 0.591 nan 8.370 nan 0.000 0.561 148 G N 2.135 110.998 108.800 0.104 0.000 2.524 148 G HA2 0.429 4.390 3.960 0.002 0.000 0.310 148 G HA3 0.429 4.390 3.960 0.002 0.000 0.310 148 G C -0.719 174.226 174.900 0.075 0.000 1.279 148 G CA -0.868 44.357 45.100 0.209 0.000 0.974 148 G HN 0.361 nan 8.290 nan 0.000 0.484 149 K N 0.215 120.655 120.400 0.066 0.000 2.326 149 K HA 0.202 4.523 4.320 0.002 0.000 0.275 149 K C -0.757 175.847 176.600 0.006 0.000 1.018 149 K CA -0.523 55.788 56.287 0.040 0.000 0.962 149 K CB 0.464 32.983 32.500 0.032 0.000 0.953 149 K HN 0.500 nan 8.250 nan 0.000 0.475 150 Y N 5.153 125.360 120.300 -0.156 0.000 2.377 150 Y HA 0.244 4.795 4.550 0.001 0.000 0.330 150 Y C -1.083 174.779 175.900 -0.063 0.000 1.108 150 Y CA -0.312 57.658 58.100 -0.217 0.000 1.308 150 Y CB 0.406 38.691 38.460 -0.292 0.000 1.216 150 Y HN 0.359 nan 8.280 nan 0.000 0.518 151 L N 9.802 130.668 121.223 -0.594 0.000 2.343 151 L HA 0.465 4.806 4.340 0.002 0.000 0.278 151 L C -2.411 173.990 176.870 -0.782 0.000 0.996 151 L CA -2.196 52.311 54.840 -0.555 0.000 0.831 151 L CB 1.854 43.769 42.059 -0.241 0.000 1.232 151 L HN 0.535 nan 8.230 nan 0.000 0.413 152 P HA 0.139 nan 4.420 nan 0.000 0.278 152 P C -0.534 176.688 177.300 -0.129 0.000 1.238 152 P CA -0.301 62.544 63.100 -0.424 0.000 0.794 152 P CB 1.205 32.803 31.700 -0.171 0.000 0.955 153 T N 3.412 117.966 114.554 -0.001 0.000 2.727 153 T HA 0.266 4.617 4.350 0.002 0.000 0.298 153 T C 0.122 174.861 174.700 0.064 0.000 0.942 153 T CA -0.211 61.914 62.100 0.042 0.000 0.997 153 T CB 0.068 68.972 68.868 0.060 0.000 0.917 153 T HN 0.261 nan 8.240 nan 0.000 0.487 154 K N 3.407 123.854 120.400 0.079 0.000 2.267 154 K HA 0.571 4.892 4.320 0.002 0.000 0.246 154 K C -2.354 174.317 176.600 0.117 0.000 0.954 154 K CA -2.015 54.324 56.287 0.086 0.000 0.824 154 K CB 1.012 33.561 32.500 0.082 0.000 1.167 154 K HN 0.311 nan 8.250 nan 0.000 0.431 155 P HA 0.060 nan 4.420 nan 0.000 0.268 155 P C -1.026 176.326 177.300 0.087 0.000 1.208 155 P CA -0.077 63.015 63.100 -0.014 0.000 0.777 155 P CB 0.242 31.913 31.700 -0.048 0.000 0.875 156 F N 0.000 119.950 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.528 4.527 0.001 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574