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 1dw9_1_C 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 4.552 124.358 119.800 0.010 0.000 2.347 3 Q HA 0.660 4.996 4.340 -0.006 0.000 0.271 3 Q C -1.286 174.718 176.000 0.007 0.000 1.064 3 Q CA -0.763 55.044 55.803 0.007 0.000 0.800 3 Q CB 2.380 31.122 28.738 0.007 0.000 1.304 3 Q HN 0.698 nan 8.270 nan 0.000 0.438 4 S N 1.077 116.780 115.700 0.004 0.000 2.569 4 S HA 0.609 5.075 4.470 -0.006 0.000 0.280 4 S C -0.497 174.104 174.600 0.000 0.000 1.111 4 S CA -0.872 57.330 58.200 0.003 0.000 0.887 4 S CB 2.358 65.560 63.200 0.003 0.000 1.095 4 S HN 0.365 nan 8.310 nan 0.000 0.476 5 Q N 0.998 120.797 119.800 -0.001 0.000 2.221 5 Q HA 0.490 4.827 4.340 -0.006 0.000 0.242 5 Q C 0.725 176.723 176.000 -0.005 0.000 0.940 5 Q CA -0.483 55.318 55.803 -0.003 0.000 0.896 5 Q CB 1.628 30.363 28.738 -0.006 0.000 1.226 5 Q HN 0.933 nan 8.270 nan 0.000 0.463 6 I N -2.656 117.911 120.570 -0.005 0.000 4.526 6 I HA 0.343 4.510 4.170 -0.006 0.000 0.330 6 I C 0.093 176.206 176.117 -0.006 0.000 1.323 6 I CA -0.215 61.082 61.300 -0.005 0.000 1.218 6 I CB 0.707 38.705 38.000 -0.004 0.000 1.233 6 I HN 0.223 nan 8.210 nan 0.000 0.430 7 N N 2.404 121.100 118.700 -0.006 0.000 2.483 7 N HA 0.281 5.018 4.740 -0.006 0.000 0.267 7 N C 0.877 176.382 175.510 -0.008 0.000 0.998 7 N CA -0.764 52.282 53.050 -0.007 0.000 0.918 7 N CB 1.493 39.977 38.487 -0.005 0.000 1.215 7 N HN 0.300 nan 8.380 nan 0.000 0.500 8 R N 2.720 123.214 120.500 -0.010 0.000 2.189 8 R HA 0.007 4.343 4.340 -0.006 0.000 0.223 8 R C 0.278 176.571 176.300 -0.011 0.000 1.092 8 R CA 0.759 56.851 56.100 -0.012 0.000 0.989 8 R CB -0.239 30.052 30.300 -0.015 0.000 0.876 8 R HN 0.347 nan 8.270 nan 0.000 0.457 9 N N 1.280 119.975 118.700 -0.008 0.000 2.289 9 N HA -0.096 4.641 4.740 -0.006 0.000 0.184 9 N C 1.625 177.131 175.510 -0.006 0.000 1.016 9 N CA 0.995 54.041 53.050 -0.007 0.000 0.872 9 N CB -0.074 38.410 38.487 -0.005 0.000 0.973 9 N HN 0.258 nan 8.380 nan 0.000 0.433 10 I N 0.974 121.541 120.570 -0.006 0.000 2.202 10 I HA -0.150 4.017 4.170 -0.006 0.000 0.242 10 I C 2.122 178.236 176.117 -0.005 0.000 1.091 10 I CA 1.034 62.332 61.300 -0.004 0.000 1.368 10 I CB -0.742 37.256 38.000 -0.004 0.000 1.058 10 I HN 0.085 nan 8.210 nan 0.000 0.410 11 R N 0.537 121.032 120.500 -0.008 0.000 2.148 11 R HA 0.038 4.375 4.340 -0.006 0.000 0.223 11 R C 2.267 178.562 176.300 -0.009 0.000 1.088 11 R CA 0.673 56.767 56.100 -0.010 0.000 0.985 11 R CB -0.446 29.844 30.300 -0.017 0.000 0.880 11 R HN 0.395 nan 8.270 nan 0.000 0.451 12 L N 0.465 121.683 121.223 -0.009 0.000 2.156 12 L HA -0.127 4.210 4.340 -0.006 0.000 0.208 12 L C 1.656 178.525 176.870 -0.001 0.000 1.095 12 L CA 0.944 55.780 54.840 -0.007 0.000 0.770 12 L CB -0.347 41.707 42.059 -0.009 0.000 0.914 12 L HN 0.008 nan 8.230 nan 0.000 0.439 13 D N 0.216 120.616 120.400 -0.001 0.000 2.117 13 D HA -0.170 4.467 4.640 -0.006 0.000 0.198 13 D C 2.073 178.375 176.300 0.003 0.000 0.982 13 D CA 0.973 54.974 54.000 0.001 0.000 0.828 13 D CB -0.103 40.697 40.800 0.000 0.000 0.967 13 D HN 0.116 nan 8.370 nan 0.000 0.464 14 L N 1.101 122.326 121.223 0.002 0.000 2.042 14 L HA -0.132 4.205 4.340 -0.006 0.000 0.210 14 L C 2.097 178.973 176.870 0.009 0.000 1.076 14 L CA 1.879 56.721 54.840 0.004 0.000 0.749 14 L CB -0.845 41.215 42.059 0.002 0.000 0.893 14 L HN -0.021 nan 8.230 nan 0.000 0.432 15 A N -0.679 122.147 122.820 0.009 0.000 1.883 15 A HA -0.240 4.076 4.320 -0.006 0.000 0.217 15 A C 1.997 179.598 177.584 0.027 0.000 1.186 15 A CA 1.963 54.013 52.037 0.021 0.000 0.624 15 A CB -0.915 18.094 19.000 0.015 0.000 0.822 15 A HN 0.568 nan 8.150 nan 0.000 0.444 16 D N 0.106 120.517 120.400 0.018 0.000 2.117 16 D HA -0.073 4.564 4.640 -0.006 0.000 0.197 16 D C 2.194 178.502 176.300 0.014 0.000 0.987 16 D CA 1.562 55.573 54.000 0.018 0.000 0.829 16 D CB -0.466 40.341 40.800 0.012 0.000 0.961 16 D HN 0.453 nan 8.370 nan 0.000 0.460 17 A N 0.716 123.542 122.820 0.010 0.000 1.930 17 A HA -0.095 4.222 4.320 -0.006 0.000 0.217 17 A C 2.384 179.971 177.584 0.005 0.000 1.175 17 A CA 0.649 52.689 52.037 0.005 0.000 0.627 17 A CB -0.644 18.358 19.000 0.004 0.000 0.815 17 A HN 0.162 nan 8.150 nan 0.000 0.443 18 I N -0.229 120.347 120.570 0.011 0.000 2.163 18 I HA -0.287 3.880 4.170 -0.006 0.000 0.243 18 I C 2.328 178.446 176.117 0.003 0.000 1.085 18 I CA 1.289 62.596 61.300 0.011 0.000 1.347 18 I CB -0.298 37.720 38.000 0.030 0.000 1.044 18 I HN 0.303 nan 8.210 nan 0.000 0.408 19 L N -0.361 120.874 121.223 0.020 0.000 2.141 19 L HA -0.207 4.130 4.340 -0.006 0.000 0.209 19 L C 2.512 179.374 176.870 -0.013 0.000 1.094 19 L CA 0.660 55.507 54.840 0.010 0.000 0.763 19 L CB -0.484 41.604 42.059 0.049 0.000 0.908 19 L HN 0.286 nan 8.230 nan 0.000 0.437 20 L N -0.530 120.690 121.223 -0.005 0.000 2.017 20 L HA -0.209 4.127 4.340 -0.006 0.000 0.208 20 L C 2.760 179.617 176.870 -0.022 0.000 1.073 20 L CA 2.051 56.885 54.840 -0.011 0.000 0.745 20 L CB -0.683 41.373 42.059 -0.005 0.000 0.894 20 L HN 0.184 nan 8.230 nan 0.000 0.432 21 S N -0.747 114.939 115.700 -0.022 0.000 2.370 21 S HA -0.294 4.172 4.470 -0.006 0.000 0.226 21 S C 2.235 176.808 174.600 -0.046 0.000 1.033 21 S CA 1.799 59.982 58.200 -0.027 0.000 1.011 21 S CB -0.422 62.765 63.200 -0.021 0.000 0.852 21 S HN 0.553 nan 8.310 nan 0.000 0.457 22 K N 0.465 120.824 120.400 -0.067 0.000 2.063 22 K HA -0.060 4.256 4.320 -0.006 0.000 0.208 22 K C 2.130 178.668 176.600 -0.103 0.000 1.048 22 K CA 1.315 57.535 56.287 -0.113 0.000 0.928 22 K CB -0.537 31.848 32.500 -0.191 0.000 0.713 22 K HN 0.422 nan 8.250 nan 0.000 0.442 23 A N 1.250 124.024 122.820 -0.077 0.000 1.929 23 A HA -0.115 4.202 4.320 -0.006 0.000 0.216 23 A C 1.857 179.415 177.584 -0.043 0.000 1.176 23 A CA 1.402 53.404 52.037 -0.058 0.000 0.628 23 A CB -0.269 18.709 19.000 -0.038 0.000 0.816 23 A HN 0.305 nan 8.150 nan 0.000 0.444 24 K N -0.120 120.258 120.400 -0.036 0.000 2.147 24 K HA -0.088 4.229 4.320 -0.006 0.000 0.205 24 K C 1.507 178.089 176.600 -0.030 0.000 1.049 24 K CA 1.452 57.722 56.287 -0.027 0.000 0.936 24 K CB -0.091 32.396 32.500 -0.022 0.000 0.722 24 K HN 0.396 nan 8.250 nan 0.000 0.446 25 K N 0.509 120.885 120.400 -0.039 0.000 2.404 25 K HA -0.037 4.280 4.320 -0.006 0.000 0.194 25 K C -0.283 176.290 176.600 -0.044 0.000 1.023 25 K CA 0.182 56.446 56.287 -0.038 0.000 1.094 25 K CB 0.267 32.742 32.500 -0.042 0.000 0.841 25 K HN 0.011 nan 8.250 nan 0.000 0.523 26 D N 1.398 121.767 120.400 -0.052 0.000 2.697 26 D HA -0.169 4.468 4.640 -0.006 0.000 0.238 26 D C -1.049 175.209 176.300 -0.069 0.000 1.152 26 D CA 0.583 54.550 54.000 -0.055 0.000 0.666 26 D CB -1.076 39.703 40.800 -0.036 0.000 1.037 26 D HN 0.155 nan 8.370 nan 0.000 0.423 27 L N 0.035 121.197 121.223 -0.102 0.000 2.375 27 L HA 0.538 4.875 4.340 -0.006 0.000 0.268 27 L C 1.122 177.883 176.870 -0.182 0.000 1.058 27 L CA -0.733 54.035 54.840 -0.120 0.000 0.803 27 L CB 1.657 43.639 42.059 -0.129 0.000 1.212 27 L HN 0.206 nan 8.230 nan 0.000 0.451 28 S N -0.366 115.246 115.700 -0.147 0.000 2.651 28 S HA 0.414 4.881 4.470 -0.006 0.000 0.291 28 S C 0.671 175.161 174.600 -0.184 0.000 1.141 28 S CA -0.662 57.444 58.200 -0.155 0.000 1.027 28 S CB 1.018 64.200 63.200 -0.030 0.000 1.043 28 S HN 0.404 nan 8.310 nan 0.000 0.530 29 F N 1.035 120.988 119.950 0.005 0.000 2.216 29 F HA 0.017 4.541 4.527 -0.005 0.000 0.300 29 F C 2.749 178.555 175.800 0.009 0.000 1.085 29 F CA 1.385 59.388 58.000 0.005 0.000 1.326 29 F CB -1.015 37.986 39.000 0.003 0.000 1.027 29 F HN 0.795 nan 8.300 nan 0.000 0.497 30 A N 0.494 123.415 122.820 0.168 0.000 1.877 30 A HA -0.235 4.082 4.320 -0.006 0.000 0.216 30 A C 2.203 179.828 177.584 0.067 0.000 1.186 30 A CA 1.825 53.925 52.037 0.105 0.000 0.620 30 A CB -0.930 18.116 19.000 0.076 0.000 0.822 30 A HN 0.545 nan 8.150 nan 0.000 0.443 31 E N -0.191 120.032 120.200 0.038 0.000 2.208 31 E HA -0.109 4.237 4.350 -0.006 0.000 0.193 31 E C 1.763 178.376 176.600 0.021 0.000 0.988 31 E CA 1.129 57.540 56.400 0.019 0.000 0.828 31 E CB -0.391 29.308 29.700 -0.003 0.000 0.763 31 E HN 0.625 nan 8.360 nan 0.000 0.478 32 I N 1.510 122.096 120.570 0.027 0.000 2.315 32 I HA -0.168 3.999 4.170 -0.006 0.000 0.248 32 I C 2.588 178.743 176.117 0.064 0.000 1.117 32 I CA 1.099 62.421 61.300 0.036 0.000 1.404 32 I CB -0.158 37.864 38.000 0.037 0.000 1.071 32 I HN 0.234 nan 8.210 nan 0.000 0.419 33 A N -0.285 122.587 122.820 0.087 0.000 1.970 33 A HA -0.133 4.184 4.320 -0.006 0.000 0.216 33 A C 1.000 178.620 177.584 0.061 0.000 1.170 33 A CA 0.328 52.417 52.037 0.086 0.000 0.645 33 A CB -0.540 18.520 19.000 0.101 0.000 0.816 33 A HN 0.405 nan 8.150 nan 0.000 0.447 34 D N -1.091 119.339 120.400 0.050 0.000 2.531 34 D HA 0.339 4.976 4.640 -0.006 0.000 0.239 34 D C 1.204 177.522 176.300 0.030 0.000 1.144 34 D CA 1.755 55.776 54.000 0.035 0.000 0.869 34 D CB 0.085 40.902 40.800 0.028 0.000 1.160 34 D HN 0.584 nan 8.370 nan 0.000 0.484 35 G N 2.563 111.378 108.800 0.025 0.000 2.213 35 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.236 35 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.236 35 G C 1.269 176.183 174.900 0.024 0.000 0.991 35 G CA 0.394 45.507 45.100 0.021 0.000 0.629 35 G HN 0.576 nan 8.290 nan 0.000 0.517 36 T N 0.186 114.760 114.554 0.033 0.000 3.054 36 T HA 0.388 4.735 4.350 -0.006 0.000 0.259 36 T C 2.188 176.904 174.700 0.027 0.000 1.092 36 T CA 2.259 64.382 62.100 0.038 0.000 1.121 36 T CB -0.346 68.557 68.868 0.059 0.000 0.912 36 T HN 2.014 nan 8.240 nan 0.000 0.489 37 G N 0.983 109.794 108.800 0.020 0.000 2.179 37 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.260 37 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.260 37 G C 0.025 174.924 174.900 -0.003 0.000 0.977 37 G CA 0.111 45.213 45.100 0.004 0.000 0.641 37 G HN 0.513 nan 8.290 nan 0.000 0.533 38 L N 0.459 121.696 121.223 0.023 0.000 2.334 38 L HA 0.810 5.147 4.340 -0.006 0.000 0.273 38 L C 0.994 177.902 176.870 0.064 0.000 1.013 38 L CA -0.783 54.073 54.840 0.027 0.000 0.816 38 L CB 1.810 43.928 42.059 0.100 0.000 1.278 38 L HN 0.259 nan 8.230 nan 0.000 0.431 39 A N 1.145 124.000 122.820 0.058 0.000 2.483 39 A HA 0.083 4.399 4.320 -0.006 0.000 0.238 39 A C 1.266 178.917 177.584 0.112 0.000 1.070 39 A CA 0.064 52.143 52.037 0.069 0.000 0.770 39 A CB 0.151 19.180 19.000 0.048 0.000 1.008 39 A HN 0.985 nan 8.150 nan 0.000 0.497 40 E N 2.245 122.490 120.200 0.074 0.000 2.085 40 E HA -0.208 4.139 4.350 -0.006 0.000 0.194 40 E C 1.687 178.311 176.600 0.041 0.000 0.994 40 E CA 1.617 58.058 56.400 0.070 0.000 0.801 40 E CB -0.332 29.403 29.700 0.058 0.000 0.743 40 E HN 0.674 nan 8.360 nan 0.000 0.453 41 A N 0.583 123.424 122.820 0.034 0.000 1.930 41 A HA -0.075 4.241 4.320 -0.006 0.000 0.217 41 A C 1.972 179.565 177.584 0.014 0.000 1.175 41 A CA 1.105 53.136 52.037 -0.009 0.000 0.627 41 A CB -0.773 18.223 19.000 -0.006 0.000 0.815 41 A HN 0.461 nan 8.150 nan 0.000 0.443 42 F N 0.516 120.446 119.950 -0.033 0.000 2.128 42 F HA -0.099 4.424 4.527 -0.006 0.000 0.295 42 F C 2.194 177.986 175.800 -0.013 0.000 1.100 42 F CA 1.823 59.812 58.000 -0.019 0.000 1.260 42 F CB -0.169 38.825 39.000 -0.011 0.000 1.009 42 F HN 0.018 nan 8.300 nan 0.000 0.476 43 V N -0.170 119.805 119.914 0.102 0.000 2.343 43 V HA -0.302 3.815 4.120 -0.006 0.000 0.247 43 V C 2.298 178.355 176.094 -0.062 0.000 1.051 43 V CA 2.367 64.683 62.300 0.027 0.000 1.036 43 V CB -1.198 30.699 31.823 0.123 0.000 0.654 43 V HN 0.416 nan 8.190 nan 0.000 0.451 44 T N 0.496 115.003 114.554 -0.078 0.000 2.746 44 T HA -0.155 4.191 4.350 -0.006 0.000 0.267 44 T C 2.094 176.661 174.700 -0.221 0.000 1.039 44 T CA 1.627 63.614 62.100 -0.188 0.000 1.142 44 T CB -0.446 68.179 68.868 -0.406 0.000 0.866 44 T HN 0.572 nan 8.240 nan 0.000 0.444 45 A N 1.468 124.141 122.820 -0.246 0.000 1.940 45 A HA 0.105 4.422 4.320 -0.006 0.000 0.219 45 A C 2.639 180.068 177.584 -0.258 0.000 1.176 45 A CA 1.900 53.787 52.037 -0.250 0.000 0.631 45 A CB -1.099 17.746 19.000 -0.258 0.000 0.814 45 A HN 0.513 nan 8.150 nan 0.000 0.446 46 A N -0.115 122.499 122.820 -0.344 0.000 1.877 46 A HA -0.067 4.250 4.320 -0.006 0.000 0.216 46 A C 2.149 179.661 177.584 -0.120 0.000 1.186 46 A CA 1.503 53.385 52.037 -0.258 0.000 0.620 46 A CB -0.661 18.167 19.000 -0.288 0.000 0.822 46 A HN 0.484 nan 8.150 nan 0.000 0.443 47 L N -0.679 120.503 121.223 -0.068 0.000 2.079 47 L HA -0.162 4.174 4.340 -0.006 0.000 0.210 47 L C 1.853 178.722 176.870 -0.001 0.000 1.081 47 L CA 0.981 55.825 54.840 0.007 0.000 0.752 47 L CB -0.502 41.621 42.059 0.107 0.000 0.896 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 L N -0.415 120.783 121.223 -0.041 0.000 2.627 48 L HA 0.170 4.507 4.340 -0.006 0.000 0.232 48 L C 1.334 178.171 176.870 -0.055 0.000 1.150 48 L CA 0.485 55.298 54.840 -0.044 0.000 0.917 48 L CB -0.399 41.612 42.059 -0.080 0.000 1.104 48 L HN 0.483 nan 8.230 nan 0.000 0.445 49 G N -0.352 108.410 108.800 -0.063 0.000 2.159 49 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.227 49 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.227 49 G C 0.742 175.599 174.900 -0.071 0.000 0.986 49 G CA -0.075 44.992 45.100 -0.056 0.000 0.651 49 G HN 0.357 nan 8.290 nan 0.000 0.523 50 Q N -0.635 119.102 119.800 -0.104 0.000 2.217 50 Q HA 0.266 4.603 4.340 -0.006 0.000 0.217 50 Q C 0.760 176.680 176.000 -0.133 0.000 0.844 50 Q CA 0.622 56.362 55.803 -0.104 0.000 0.957 50 Q CB 0.901 29.577 28.738 -0.103 0.000 1.127 50 Q HN 0.658 nan 8.270 nan 0.000 0.503 51 Q N -0.451 119.232 119.800 -0.196 0.000 2.553 51 Q HA 0.725 5.061 4.340 -0.006 0.000 0.293 51 Q C -1.266 174.644 176.000 -0.150 0.000 1.038 51 Q CA -0.716 54.948 55.803 -0.231 0.000 0.777 51 Q CB 1.993 30.335 28.738 -0.661 0.000 1.487 51 Q HN 0.051 nan 8.270 nan 0.000 0.426 52 A N 1.194 123.996 122.820 -0.030 0.000 2.305 52 A HA 0.699 5.015 4.320 -0.006 0.000 0.322 52 A C -0.584 177.065 177.584 0.108 0.000 1.187 52 A CA -0.513 51.543 52.037 0.032 0.000 0.825 52 A CB 0.463 19.503 19.000 0.066 0.000 1.164 52 A HN 0.559 nan 8.150 nan 0.000 0.498 53 L N 3.226 124.496 121.223 0.079 0.000 2.334 53 L HA 0.348 4.685 4.340 -0.006 0.000 0.277 53 L C -1.987 174.955 176.870 0.119 0.000 1.075 53 L CA -1.910 53.019 54.840 0.147 0.000 0.804 53 L CB 1.384 43.497 42.059 0.090 0.000 1.174 53 L HN 0.478 nan 8.230 nan 0.000 0.438 54 P HA 0.001 nan 4.420 nan 0.000 0.269 54 P C 0.109 177.441 177.300 0.054 0.000 1.217 54 P CA -0.093 63.050 63.100 0.070 0.000 0.783 54 P CB 0.703 32.435 31.700 0.053 0.000 0.898 55 A N 1.698 124.540 122.820 0.037 0.000 1.908 55 A HA -0.225 4.091 4.320 -0.006 0.000 0.218 55 A C 1.736 179.337 177.584 0.028 0.000 1.181 55 A CA 2.018 54.072 52.037 0.029 0.000 0.627 55 A CB -1.301 17.712 19.000 0.021 0.000 0.818 55 A HN 0.493 nan 8.150 nan 0.000 0.445 56 D N -0.058 120.358 120.400 0.026 0.000 2.117 56 D HA -0.038 4.599 4.640 -0.006 0.000 0.197 56 D C 2.220 178.539 176.300 0.031 0.000 0.987 56 D CA 1.505 55.520 54.000 0.024 0.000 0.829 56 D CB -0.418 40.393 40.800 0.018 0.000 0.961 56 D HN 0.432 nan 8.370 nan 0.000 0.460 57 A N 0.921 123.766 122.820 0.042 0.000 1.930 57 A HA -0.004 4.313 4.320 -0.006 0.000 0.217 57 A C 2.302 179.915 177.584 0.049 0.000 1.175 57 A CA 2.021 54.090 52.037 0.054 0.000 0.627 57 A CB -0.652 18.398 19.000 0.084 0.000 0.815 57 A HN 0.225 nan 8.150 nan 0.000 0.443 58 A N -0.118 122.730 122.820 0.046 0.000 1.902 58 A HA -0.171 4.146 4.320 -0.006 0.000 0.217 58 A C 2.246 179.846 177.584 0.027 0.000 1.181 58 A CA 1.536 53.595 52.037 0.036 0.000 0.623 58 A CB -0.468 18.552 19.000 0.032 0.000 0.818 58 A HN 0.539 nan 8.150 nan 0.000 0.443 59 R N -0.740 119.774 120.500 0.024 0.000 2.096 59 R HA -0.004 4.332 4.340 -0.006 0.000 0.235 59 R C 2.054 178.365 176.300 0.018 0.000 1.127 59 R CA 1.223 57.334 56.100 0.018 0.000 0.968 59 R CB -0.442 29.867 30.300 0.016 0.000 0.861 59 R HN 0.507 nan 8.270 nan 0.000 0.440 60 L N 0.382 121.618 121.223 0.022 0.000 2.005 60 L HA -0.153 4.184 4.340 -0.006 0.000 0.207 60 L C 2.538 179.420 176.870 0.021 0.000 1.072 60 L CA 1.222 56.074 54.840 0.021 0.000 0.744 60 L CB -0.530 41.544 42.059 0.026 0.000 0.895 60 L HN 0.153 nan 8.230 nan 0.000 0.433 61 V N -2.890 117.041 119.914 0.028 0.000 2.667 61 V HA -0.016 4.101 4.120 -0.006 0.000 0.252 61 V C 2.220 178.324 176.094 0.017 0.000 1.065 61 V CA 1.618 63.934 62.300 0.026 0.000 1.083 61 V CB -1.329 30.517 31.823 0.038 0.000 0.692 61 V HN 0.386 nan 8.190 nan 0.000 0.468 62 G N 0.048 108.857 108.800 0.016 0.000 2.408 62 G HA2 -0.087 3.870 3.960 -0.006 0.000 0.217 62 G HA3 -0.087 3.870 3.960 -0.006 0.000 0.217 62 G C 1.722 176.626 174.900 0.006 0.000 1.150 62 G CA 1.077 46.183 45.100 0.010 0.000 0.776 62 G HN 0.857 nan 8.290 nan 0.000 0.542 63 A N 0.978 123.802 122.820 0.007 0.000 1.902 63 A HA 0.004 4.320 4.320 -0.006 0.000 0.217 63 A C 2.288 179.872 177.584 0.000 0.000 1.181 63 A CA 1.892 53.931 52.037 0.003 0.000 0.623 63 A CB -0.353 18.650 19.000 0.005 0.000 0.818 63 A HN 0.361 nan 8.150 nan 0.000 0.443 64 K N -0.692 119.709 120.400 0.001 0.000 2.147 64 K HA -0.016 4.300 4.320 -0.006 0.000 0.205 64 K C 1.235 177.827 176.600 -0.013 0.000 1.049 64 K CA 1.253 57.536 56.287 -0.006 0.000 0.936 64 K CB -0.246 32.251 32.500 -0.004 0.000 0.722 64 K HN 0.461 nan 8.250 nan 0.000 0.446 65 L N 0.448 121.665 121.223 -0.010 0.000 2.640 65 L HA 0.063 4.399 4.340 -0.006 0.000 0.230 65 L C -0.588 176.276 176.870 -0.011 0.000 1.123 65 L CA -0.158 54.672 54.840 -0.015 0.000 0.900 65 L CB 0.178 42.229 42.059 -0.013 0.000 1.146 65 L HN 0.126 nan 8.230 nan 0.000 0.484 66 D N 1.072 121.468 120.400 -0.007 0.000 2.699 66 D HA -0.162 4.474 4.640 -0.006 0.000 0.239 66 D C -0.084 176.214 176.300 -0.003 0.000 1.136 66 D CA 0.837 54.834 54.000 -0.005 0.000 0.668 66 D CB -1.211 39.585 40.800 -0.007 0.000 1.060 66 D HN 0.212 nan 8.370 nan 0.000 0.429 67 L N 0.411 121.633 121.223 -0.000 0.000 2.439 67 L HA 0.263 4.600 4.340 -0.006 0.000 0.261 67 L C 1.360 178.231 176.870 0.002 0.000 1.153 67 L CA -0.654 54.187 54.840 0.001 0.000 0.808 67 L CB 0.520 42.581 42.059 0.004 0.000 1.126 67 L HN 0.023 nan 8.230 nan 0.000 0.460 68 D N -0.158 120.243 120.400 0.002 0.000 2.423 68 D HA 0.046 4.683 4.640 -0.006 0.000 0.255 68 D C 0.621 176.923 176.300 0.003 0.000 1.174 68 D CA -0.489 53.512 54.000 0.002 0.000 1.008 68 D CB 0.648 41.449 40.800 0.001 0.000 1.101 68 D HN 0.330 nan 8.370 nan 0.000 0.516 69 E N -0.159 120.043 120.200 0.003 0.000 2.110 69 E HA -0.149 4.197 4.350 -0.006 0.000 0.193 69 E C 1.297 177.899 176.600 0.004 0.000 0.988 69 E CA 1.132 57.534 56.400 0.004 0.000 0.804 69 E CB -0.268 29.434 29.700 0.004 0.000 0.745 69 E HN 0.510 nan 8.360 nan 0.000 0.458 70 D N 0.115 120.517 120.400 0.003 0.000 2.144 70 D HA -0.064 4.573 4.640 -0.006 0.000 0.199 70 D C 1.998 178.301 176.300 0.004 0.000 0.984 70 D CA 0.923 54.925 54.000 0.003 0.000 0.834 70 D CB -0.176 40.625 40.800 0.002 0.000 0.955 70 D HN -0.018 nan 8.370 nan 0.000 0.465 71 S N -0.157 115.545 115.700 0.004 0.000 2.368 71 S HA -0.028 4.439 4.470 -0.006 0.000 0.224 71 S C 2.113 176.716 174.600 0.006 0.000 1.029 71 S CA 0.353 58.556 58.200 0.004 0.000 0.988 71 S CB -0.051 63.151 63.200 0.004 0.000 0.838 71 S HN 0.249 nan 8.310 nan 0.000 0.462 72 I N 1.009 121.583 120.570 0.007 0.000 2.286 72 I HA -0.164 4.002 4.170 -0.006 0.000 0.248 72 I C 2.220 178.343 176.117 0.011 0.000 1.115 72 I CA 0.704 62.010 61.300 0.010 0.000 1.392 72 I CB -0.220 37.787 38.000 0.010 0.000 1.065 72 I HN 0.227 nan 8.210 nan 0.000 0.418 73 L N 0.476 121.704 121.223 0.009 0.000 2.083 73 L HA -0.192 4.145 4.340 -0.006 0.000 0.209 73 L C 2.240 179.114 176.870 0.008 0.000 1.083 73 L CA 1.822 56.667 54.840 0.009 0.000 0.752 73 L CB -0.405 41.658 42.059 0.007 0.000 0.899 73 L HN 0.157 nan 8.230 nan 0.000 0.433 74 L N -1.509 119.718 121.223 0.006 0.000 2.141 74 L HA -0.198 4.139 4.340 -0.006 0.000 0.209 74 L C 2.371 179.242 176.870 0.003 0.000 1.094 74 L CA 0.843 55.685 54.840 0.003 0.000 0.763 74 L CB -0.348 41.712 42.059 0.001 0.000 0.908 74 L HN 0.297 nan 8.230 nan 0.000 0.437 75 L N -0.792 120.434 121.223 0.005 0.000 2.265 75 L HA -0.166 4.171 4.340 -0.006 0.000 0.215 75 L C 1.319 178.196 176.870 0.011 0.000 1.117 75 L CA 0.720 55.563 54.840 0.004 0.000 0.782 75 L CB -0.289 41.776 42.059 0.010 0.000 0.914 75 L HN 0.389 nan 8.230 nan 0.000 0.441 79 P HA 0.231 nan 4.420 nan 0.000 0.276 79 P C -0.519 176.773 177.300 -0.014 0.000 1.244 79 P CA -0.608 62.483 63.100 -0.015 0.000 0.801 79 P CB 1.618 33.301 31.700 -0.029 0.000 1.006 80 L N 3.163 124.377 121.223 -0.014 0.000 2.334 80 L HA 0.223 4.560 4.340 -0.006 0.000 0.286 80 L C 0.482 177.340 176.870 -0.020 0.000 1.108 80 L CA -0.131 54.700 54.840 -0.015 0.000 0.875 80 L CB -0.956 41.095 42.059 -0.012 0.000 1.246 80 L HN 0.395 nan 8.230 nan 0.000 0.439 81 R N 3.213 123.700 120.500 -0.023 0.000 2.531 81 R HA 0.648 4.985 4.340 -0.006 0.000 0.273 81 R C 0.026 176.308 176.300 -0.030 0.000 1.070 81 R CA -0.012 56.070 56.100 -0.030 0.000 1.112 81 R CB 1.005 31.285 30.300 -0.033 0.000 1.049 81 R HN 0.853 nan 8.270 nan 0.000 0.508 82 G N 0.319 109.098 108.800 -0.034 0.000 2.362 82 G HA2 -0.082 3.875 3.960 -0.006 0.000 0.189 82 G HA3 -0.082 3.875 3.960 -0.006 0.000 0.189 82 G C 0.121 175.002 174.900 -0.031 0.000 1.374 82 G CA -0.506 44.575 45.100 -0.032 0.000 1.140 82 G HN 0.837 nan 8.290 nan 0.000 0.611 83 C N 1.293 120.572 119.300 -0.036 0.000 2.673 83 C HA 0.569 5.025 4.460 -0.006 0.000 0.264 83 C C 1.276 176.250 174.990 -0.026 0.000 1.304 83 C CA -0.480 58.517 59.018 -0.035 0.000 1.727 83 C CB -1.220 26.492 27.740 -0.047 0.000 1.932 83 C HN 0.587 nan 8.230 nan 0.000 0.563 84 I N 2.902 123.457 120.570 -0.025 0.000 2.416 84 I HA 0.148 4.315 4.170 -0.006 0.000 0.288 84 I C 1.390 177.494 176.117 -0.021 0.000 1.051 84 I CA 0.276 61.563 61.300 -0.022 0.000 1.375 84 I CB 0.771 38.755 38.000 -0.027 0.000 1.407 84 I HN 0.183 nan 8.210 nan 0.000 0.516 85 D N 4.114 124.504 120.400 -0.017 0.000 2.106 85 D HA -0.252 4.385 4.640 -0.006 0.000 0.191 85 D C 0.666 176.955 176.300 -0.019 0.000 0.997 85 D CA 1.757 55.748 54.000 -0.015 0.000 0.834 85 D CB 0.238 41.031 40.800 -0.011 0.000 0.956 85 D HN 0.580 nan 8.370 nan 0.000 0.448 86 D N -1.717 118.668 120.400 -0.025 0.000 2.735 86 D HA 0.248 4.885 4.640 -0.006 0.000 0.291 86 D C 0.094 176.370 176.300 -0.040 0.000 1.205 86 D CA -0.304 53.680 54.000 -0.026 0.000 0.777 86 D CB -0.188 40.599 40.800 -0.022 0.000 1.234 86 D HN 0.206 nan 8.370 nan 0.000 0.520 87 R N -0.250 120.224 120.500 -0.043 0.000 1.706 87 R HA -0.239 4.098 4.340 -0.006 0.000 0.091 87 R C 0.115 176.341 176.300 -0.122 0.000 0.932 87 R CA 1.705 57.772 56.100 -0.056 0.000 1.944 87 R CB -1.385 28.892 30.300 -0.039 0.000 0.506 87 R HN 0.361 nan 8.270 nan 0.000 0.707 88 I N 2.974 123.443 120.570 -0.168 0.000 2.354 88 I HA 0.295 4.462 4.170 -0.006 0.000 0.292 88 I C -2.138 173.887 176.117 -0.153 0.000 0.989 88 I CA -2.374 58.729 61.300 -0.328 0.000 1.188 88 I CB 1.642 39.445 38.000 -0.328 0.000 1.342 88 I HN -0.048 nan 8.210 nan 0.000 0.457 89 P HA 0.080 nan 4.420 nan 0.000 0.269 89 P C 0.607 177.960 177.300 0.089 0.000 1.209 89 P CA -0.199 62.921 63.100 0.034 0.000 0.776 89 P CB 0.572 32.330 31.700 0.098 0.000 0.876 90 T N -2.525 112.056 114.554 0.044 0.000 3.040 90 T HA 0.035 4.382 4.350 -0.006 0.000 0.252 90 T C 0.494 175.217 174.700 0.038 0.000 1.064 90 T CA 0.132 62.241 62.100 0.016 0.000 1.110 90 T CB -0.522 68.342 68.868 -0.006 0.000 0.921 90 T HN 0.338 nan 8.240 nan 0.000 0.480 91 D N 2.546 122.989 120.400 0.071 0.000 2.389 91 D HA 0.240 4.876 4.640 -0.006 0.000 0.247 91 D C -1.552 174.824 176.300 0.128 0.000 1.128 91 D CA -1.988 52.058 54.000 0.078 0.000 0.884 91 D CB 1.453 42.299 40.800 0.077 0.000 1.194 91 D HN -0.063 nan 8.370 nan 0.000 0.441 92 P HA -0.091 nan 4.420 nan 0.000 0.215 92 P C 0.118 177.525 177.300 0.177 0.000 1.153 92 P CA 1.009 64.189 63.100 0.133 0.000 0.853 92 P CB 0.021 31.764 31.700 0.072 0.000 0.788 96 R N 0.674 121.249 120.500 0.125 0.000 2.127 96 R HA -0.066 4.270 4.340 -0.006 0.000 0.238 96 R C 1.540 177.700 176.300 -0.234 0.000 1.134 96 R CA 1.875 57.924 56.100 -0.085 0.000 0.975 96 R CB -1.163 29.026 30.300 -0.184 0.000 0.865 96 R HN 0.415 nan 8.270 nan 0.000 0.447 97 F N -0.831 119.110 119.950 -0.016 0.000 2.259 97 F HA -0.125 4.398 4.527 -0.007 0.000 0.298 97 F C 2.285 178.049 175.800 -0.060 0.000 1.088 97 F CA 0.693 58.680 58.000 -0.021 0.000 1.358 97 F CB -0.673 38.331 39.000 0.007 0.000 1.040 97 F HN 0.003 nan 8.300 nan 0.000 0.505 98 Y N 1.300 121.544 120.300 -0.093 0.000 2.181 98 Y HA -0.150 4.397 4.550 -0.006 0.000 0.288 98 Y C 1.601 177.318 175.900 -0.304 0.000 1.146 98 Y CA 1.250 59.208 58.100 -0.236 0.000 1.164 98 Y CB -0.534 37.690 38.460 -0.393 0.000 0.982 98 Y HN 0.107 nan 8.280 nan 0.000 0.515 102 Q N 0.156 119.735 119.800 -0.370 0.000 2.224 102 Q HA 0.044 4.381 4.340 -0.006 0.000 0.203 102 Q C 1.909 177.793 176.000 -0.193 0.000 0.970 102 Q CA 2.002 57.629 55.803 -0.292 0.000 0.865 102 Q CB 0.164 28.726 28.738 -0.293 0.000 0.922 102 Q HN 0.507 nan 8.270 nan 0.000 0.445 103 V N -1.186 118.608 119.914 -0.200 0.000 2.500 103 V HA -0.125 3.992 4.120 -0.006 0.000 0.243 103 V C 1.066 176.919 176.094 -0.402 0.000 1.039 103 V CA 1.199 63.306 62.300 -0.322 0.000 1.053 103 V CB -0.265 31.311 31.823 -0.412 0.000 0.695 103 V HN 0.227 nan 8.190 nan 0.000 0.463 104 Y N 0.416 120.672 120.300 -0.073 0.000 2.481 104 Y HA 0.398 4.944 4.550 -0.007 0.000 0.247 104 Y C 2.202 178.070 175.900 -0.054 0.000 1.151 104 Y CA 0.160 58.229 58.100 -0.053 0.000 1.238 104 Y CB -0.179 38.255 38.460 -0.043 0.000 1.179 104 Y HN 0.179 nan 8.280 nan 0.000 0.524 105 G N 0.374 109.195 108.800 0.035 0.000 2.446 105 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.217 105 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.217 105 G C 1.781 176.687 174.900 0.011 0.000 1.168 105 G CA 1.967 47.069 45.100 0.004 0.000 0.771 105 G HN 0.422 nan 8.290 nan 0.000 0.551 106 T N -1.701 112.855 114.554 0.004 0.000 2.867 106 T HA -0.075 4.272 4.350 -0.006 0.000 0.268 106 T C 2.301 177.020 174.700 0.032 0.000 1.057 106 T CA 1.923 64.031 62.100 0.014 0.000 1.136 106 T CB -0.634 68.238 68.868 0.006 0.000 0.874 106 T HN 0.170 nan 8.240 nan 0.000 0.466 107 T N 2.364 116.954 114.554 0.060 0.000 2.746 107 T HA 0.123 4.470 4.350 -0.006 0.000 0.267 107 T C 1.883 176.619 174.700 0.061 0.000 1.039 107 T CA 1.021 63.174 62.100 0.088 0.000 1.142 107 T CB -0.503 68.483 68.868 0.198 0.000 0.866 107 T HN 0.294 nan 8.240 nan 0.000 0.444 108 L N 0.781 122.036 121.223 0.054 0.000 2.012 108 L HA -0.134 4.203 4.340 -0.006 0.000 0.210 108 L C 2.693 179.534 176.870 -0.049 0.000 1.073 108 L CA 1.494 56.338 54.840 0.006 0.000 0.748 108 L CB -0.489 41.573 42.059 0.005 0.000 0.891 108 L HN 0.221 nan 8.230 nan 0.000 0.431 109 K N 0.347 120.709 120.400 -0.062 0.000 2.009 109 K HA -0.231 4.085 4.320 -0.006 0.000 0.210 109 K C 2.143 178.643 176.600 -0.166 0.000 1.049 109 K CA 1.593 57.785 56.287 -0.159 0.000 0.929 109 K CB -0.160 32.312 32.500 -0.047 0.000 0.714 109 K HN 0.266 nan 8.250 nan 0.000 0.440 110 A N 1.312 124.124 122.820 -0.013 0.000 1.877 110 A HA -0.127 4.189 4.320 -0.006 0.000 0.216 110 A C 2.150 179.755 177.584 0.034 0.000 1.186 110 A CA 1.512 53.579 52.037 0.050 0.000 0.620 110 A CB -0.633 18.400 19.000 0.055 0.000 0.822 110 A HN 0.355 nan 8.150 nan 0.000 0.443 111 L N -0.718 120.515 121.223 0.017 0.000 2.156 111 L HA -0.091 4.246 4.340 -0.006 0.000 0.208 111 L C 2.423 179.330 176.870 0.061 0.000 1.095 111 L CA 0.547 55.407 54.840 0.033 0.000 0.770 111 L CB -0.508 41.570 42.059 0.032 0.000 0.914 111 L HN 0.222 nan 8.230 nan 0.000 0.439 112 V N -0.613 119.309 119.914 0.012 0.000 2.358 112 V HA -0.266 3.851 4.120 -0.006 0.000 0.246 112 V C 2.574 178.734 176.094 0.110 0.000 1.047 112 V CA 1.587 63.931 62.300 0.074 0.000 1.035 112 V CB -0.686 31.052 31.823 -0.143 0.000 0.658 112 V HN 0.442 nan 8.190 nan 0.000 0.452 113 H N -0.112 119.026 119.070 0.113 0.000 2.387 113 H HA -0.152 4.406 4.556 0.004 0.000 0.299 113 H C 2.304 177.664 175.328 0.053 0.000 1.090 113 H CA 1.864 57.966 56.048 0.090 0.000 1.332 113 H CB -0.170 29.635 29.762 0.072 0.000 1.386 113 H HN 0.587 nan 8.280 nan 0.000 0.516 114 E N 1.225 121.510 120.200 0.142 0.000 2.051 114 E HA -0.141 4.206 4.350 -0.006 0.000 0.192 114 E C 1.809 178.396 176.600 -0.022 0.000 0.991 114 E CA 1.167 57.598 56.400 0.052 0.000 0.799 114 E CB 0.194 29.913 29.700 0.032 0.000 0.748 114 E HN 0.353 nan 8.360 nan 0.000 0.449 115 K N -1.189 119.172 120.400 -0.065 0.000 2.186 115 K HA -0.015 4.302 4.320 -0.006 0.000 0.202 115 K C 1.522 177.812 176.600 -0.518 0.000 1.052 115 K CA 0.909 57.009 56.287 -0.312 0.000 0.965 115 K CB 0.161 32.389 32.500 -0.453 0.000 0.746 115 K HN 0.159 nan 8.250 nan 0.000 0.457 116 F N -0.581 119.214 119.950 -0.259 0.000 2.537 116 F HA 0.268 4.790 4.527 -0.008 0.000 0.277 116 F C 1.154 176.703 175.800 -0.418 0.000 1.013 116 F CA 0.404 58.058 58.000 -0.577 0.000 1.332 116 F CB 0.859 39.129 39.000 -1.216 0.000 1.108 116 F HN 0.097 nan 8.300 nan 0.000 0.679 117 G N -0.034 108.809 108.800 0.072 0.000 2.316 117 G HA2 -0.032 3.925 3.960 -0.006 0.000 0.349 117 G HA3 -0.032 3.925 3.960 -0.006 0.000 0.349 117 G C -1.807 173.328 174.900 0.392 0.000 1.274 117 G CA -0.938 44.292 45.100 0.218 0.000 1.018 117 G HN -0.010 nan 8.290 nan 0.000 0.486 118 D N 0.574 121.131 120.400 0.261 0.000 2.414 118 D HA 0.581 5.217 4.640 -0.006 0.000 0.242 118 D C 0.929 177.428 176.300 0.331 0.000 1.129 118 D CA 2.360 56.462 54.000 0.169 0.000 0.885 118 D CB 0.818 41.624 40.800 0.010 0.000 1.198 118 D HN 1.881 nan 8.370 nan 0.000 0.437 119 G N 1.422 110.425 108.800 0.338 0.000 2.278 119 G HA2 0.165 4.122 3.960 -0.006 0.000 0.265 119 G HA3 0.165 4.122 3.960 -0.006 0.000 0.265 119 G C -0.926 174.122 174.900 0.247 0.000 1.329 119 G CA -0.230 45.002 45.100 0.220 0.000 1.017 119 G HN 0.842 nan 8.290 nan 0.000 0.472 120 I N -2.532 118.103 120.570 0.109 0.000 3.074 120 I HA 0.806 4.973 4.170 -0.006 0.000 0.310 120 I C -0.723 175.405 176.117 0.018 0.000 1.153 120 I CA -1.617 59.714 61.300 0.051 0.000 0.993 120 I CB 2.137 40.135 38.000 -0.003 0.000 1.237 120 I HN 0.418 nan 8.210 nan 0.000 0.443 121 I N 2.584 123.122 120.570 -0.053 0.000 2.304 121 I HA 0.223 4.390 4.170 -0.006 0.000 0.291 121 I C 0.760 176.848 176.117 -0.048 0.000 1.018 121 I CA 0.072 61.322 61.300 -0.083 0.000 1.260 121 I CB 0.878 38.806 38.000 -0.121 0.000 1.390 121 I HN 0.712 nan 8.210 nan 0.000 0.475 122 S N 4.556 120.244 115.700 -0.021 0.000 2.558 122 S HA 0.255 4.722 4.470 -0.006 0.000 0.288 122 S C 1.039 175.606 174.600 -0.055 0.000 1.318 122 S CA 0.005 58.192 58.200 -0.021 0.000 1.056 122 S CB 0.651 63.861 63.200 0.017 0.000 0.853 122 S HN 0.742 nan 8.310 nan 0.000 0.505 123 A N 5.113 127.828 122.820 -0.176 0.000 2.345 123 A HA 0.315 4.631 4.320 -0.006 0.000 0.225 123 A C 1.191 178.663 177.584 -0.187 0.000 1.243 123 A CA -0.166 51.614 52.037 -0.427 0.000 0.875 123 A CB -0.150 18.614 19.000 -0.393 0.000 0.929 123 A HN 0.768 nan 8.150 nan 0.000 0.502 124 I N -1.147 119.420 120.570 -0.005 0.000 3.518 124 I HA 0.086 4.252 4.170 -0.006 0.000 0.260 124 I C 0.378 176.571 176.117 0.127 0.000 1.148 124 I CA 0.464 61.798 61.300 0.057 0.000 1.440 124 I CB -0.832 37.177 38.000 0.015 0.000 1.485 124 I HN 0.272 nan 8.210 nan 0.000 0.456 125 N N 2.254 121.018 118.700 0.107 0.000 2.739 125 N HA 0.077 4.814 4.740 -0.006 0.000 0.266 125 N C -1.452 174.169 175.510 0.185 0.000 1.168 125 N CA 0.161 53.274 53.050 0.105 0.000 1.055 125 N CB -0.526 37.993 38.487 0.054 0.000 1.393 125 N HN 0.072 nan 8.380 nan 0.000 0.514 126 F N 2.083 122.030 119.950 -0.005 0.000 2.654 126 F HA 0.390 4.914 4.527 -0.004 0.000 0.314 126 F C -1.659 174.145 175.800 0.006 0.000 1.116 126 F CA -0.877 57.121 58.000 -0.003 0.000 1.017 126 F CB 1.041 40.038 39.000 -0.005 0.000 1.285 126 F HN 0.233 nan 8.300 nan 0.000 0.448 127 K N 5.318 125.172 120.400 -0.910 0.000 2.477 127 K HA 0.832 5.148 4.320 -0.006 0.000 0.255 127 K C -2.321 173.666 176.600 -1.022 0.000 0.952 127 K CA -1.105 54.752 56.287 -0.717 0.000 0.826 127 K CB 3.011 35.319 32.500 -0.320 0.000 1.331 127 K HN 0.765 nan 8.250 nan 0.000 0.437 128 L N 0.771 121.686 121.223 -0.514 0.000 2.354 128 L HA 0.632 4.968 4.340 -0.006 0.000 0.264 128 L C -1.857 174.934 176.870 -0.133 0.000 1.008 128 L CA -0.032 54.635 54.840 -0.288 0.000 0.819 128 L CB 2.129 44.187 42.059 -0.003 0.000 1.339 128 L HN 0.974 nan 8.230 nan 0.000 0.420 129 D N 2.281 122.627 120.400 -0.089 0.000 2.602 129 D HA 0.451 5.088 4.640 -0.006 0.000 0.236 129 D C -1.634 174.654 176.300 -0.021 0.000 1.209 129 D CA -0.475 53.497 54.000 -0.047 0.000 0.831 129 D CB 2.346 43.119 40.800 -0.045 0.000 1.478 129 D HN 0.431 nan 8.370 nan 0.000 0.438 130 V N 0.795 120.704 119.914 -0.008 0.000 2.487 130 V HA 0.420 4.537 4.120 -0.006 0.000 0.298 130 V C -0.167 175.938 176.094 0.018 0.000 1.028 130 V CA -0.642 61.666 62.300 0.014 0.000 0.860 130 V CB 1.582 33.414 31.823 0.014 0.000 0.991 130 V HN 0.439 nan 8.190 nan 0.000 0.427 131 K N 3.203 123.617 120.400 0.024 0.000 2.318 131 K HA 0.544 4.860 4.320 -0.006 0.000 0.249 131 K C -0.758 175.859 176.600 0.028 0.000 0.942 131 K CA -0.933 55.366 56.287 0.022 0.000 0.808 131 K CB 2.858 35.367 32.500 0.014 0.000 1.189 131 K HN 0.547 nan 8.250 nan 0.000 0.428 132 K N 2.593 123.009 120.400 0.026 0.000 2.211 132 K HA 0.329 4.645 4.320 -0.006 0.000 0.275 132 K C -1.145 175.467 176.600 0.020 0.000 1.024 132 K CA -0.464 55.839 56.287 0.027 0.000 0.887 132 K CB 0.991 33.508 32.500 0.028 0.000 1.084 132 K HN 0.296 nan 8.250 nan 0.000 0.463 133 V N 2.930 122.855 119.914 0.018 0.000 2.680 133 V HA 0.446 4.562 4.120 -0.006 0.000 0.309 133 V C -0.184 175.918 176.094 0.013 0.000 1.052 133 V CA -1.177 61.131 62.300 0.014 0.000 0.908 133 V CB 1.582 33.412 31.823 0.011 0.000 1.001 133 V HN 0.995 nan 8.190 nan 0.000 0.431 134 A N 2.361 125.187 122.820 0.011 0.000 2.511 134 A HA 0.274 4.590 4.320 -0.006 0.000 0.242 134 A C 0.092 177.681 177.584 0.008 0.000 1.069 134 A CA 0.104 52.147 52.037 0.010 0.000 0.763 134 A CB 0.022 19.027 19.000 0.008 0.000 1.001 134 A HN 0.845 nan 8.150 nan 0.000 0.498 135 D N 2.922 123.327 120.400 0.008 0.000 2.277 135 D HA 0.262 4.898 4.640 -0.006 0.000 0.249 135 D C -1.374 174.930 176.300 0.006 0.000 1.134 135 D CA -1.674 52.330 54.000 0.007 0.000 0.863 135 D CB 1.357 42.161 40.800 0.007 0.000 1.143 135 D HN 0.254 nan 8.370 nan 0.000 0.458 136 P HA -0.076 nan 4.420 nan 0.000 0.223 136 P C 0.566 177.868 177.300 0.004 0.000 1.151 136 P CA 0.789 63.892 63.100 0.004 0.000 0.787 136 P CB 0.457 32.158 31.700 0.003 0.000 0.788 137 E N -0.275 119.927 120.200 0.004 0.000 2.502 137 E HA 0.262 4.609 4.350 -0.006 0.000 0.194 137 E C 0.582 177.186 176.600 0.005 0.000 1.062 137 E CA 0.120 56.523 56.400 0.004 0.000 0.867 137 E CB -0.146 29.557 29.700 0.004 0.000 0.888 137 E HN 0.242 nan 8.360 nan 0.000 0.510 138 G N -0.563 108.240 108.800 0.006 0.000 2.697 138 G HA2 0.250 4.207 3.960 -0.006 0.000 0.684 138 G HA3 0.250 4.207 3.960 -0.006 0.000 0.684 138 G C 0.149 175.054 174.900 0.008 0.000 1.274 138 G CA -0.697 44.407 45.100 0.007 0.000 0.806 138 G HN 0.495 nan 8.290 nan 0.000 0.644 139 G N 0.663 109.468 108.800 0.009 0.000 2.499 139 G HA2 0.297 4.254 3.960 -0.006 0.000 0.232 139 G HA3 0.297 4.254 3.960 -0.006 0.000 0.232 139 G C -0.245 174.662 174.900 0.012 0.000 1.251 139 G CA 0.823 45.930 45.100 0.011 0.000 0.917 139 G HN 1.636 nan 8.290 nan 0.000 0.580 140 E N -0.370 119.839 120.200 0.014 0.000 2.408 140 E HA 0.665 5.012 4.350 -0.006 0.000 0.275 140 E C -0.393 176.217 176.600 0.016 0.000 0.935 140 E CA -0.875 55.534 56.400 0.016 0.000 0.775 140 E CB 2.039 31.751 29.700 0.020 0.000 1.277 140 E HN 0.617 nan 8.360 nan 0.000 0.455 141 R N 0.445 120.955 120.500 0.017 0.000 2.807 141 R HA 0.762 5.099 4.340 -0.006 0.000 0.276 141 R C -1.212 175.103 176.300 0.026 0.000 0.979 141 R CA -1.060 55.050 56.100 0.017 0.000 0.928 141 R CB 2.030 32.337 30.300 0.011 0.000 1.191 141 R HN 0.459 nan 8.270 nan 0.000 0.471 142 A N 1.867 124.707 122.820 0.034 0.000 2.292 142 A HA 0.522 4.838 4.320 -0.006 0.000 0.319 142 A C -0.497 177.115 177.584 0.048 0.000 1.206 142 A CA -0.611 51.456 52.037 0.050 0.000 0.835 142 A CB 1.119 20.169 19.000 0.083 0.000 1.164 142 A HN 0.393 nan 8.150 nan 0.000 0.505 143 V N 4.637 124.577 119.914 0.042 0.000 2.311 143 V HA 0.302 4.419 4.120 -0.006 0.000 0.275 143 V C -0.336 175.786 176.094 0.047 0.000 1.022 143 V CA 0.012 62.334 62.300 0.035 0.000 0.830 143 V CB 0.655 32.490 31.823 0.019 0.000 1.012 143 V HN 0.733 nan 8.190 nan 0.000 0.452 144 I N 4.195 124.807 120.570 0.070 0.000 2.339 144 I HA 0.386 4.552 4.170 -0.006 0.000 0.290 144 I C 0.274 176.422 176.117 0.052 0.000 0.994 144 I CA 0.109 61.456 61.300 0.079 0.000 1.191 144 I CB 1.816 39.916 38.000 0.166 0.000 1.343 144 I HN 0.478 nan 8.210 nan 0.000 0.458 145 T N 7.539 122.102 114.554 0.015 0.000 2.770 145 T HA 0.546 4.893 4.350 -0.006 0.000 0.283 145 T C -0.208 174.471 174.700 -0.036 0.000 0.988 145 T CA -0.470 61.627 62.100 -0.006 0.000 0.957 145 T CB 0.668 69.518 68.868 -0.029 0.000 0.930 145 T HN 0.258 nan 8.240 nan 0.000 0.443 146 L N 3.659 124.887 121.223 0.009 0.000 2.272 146 L HA 0.579 4.916 4.340 -0.006 0.000 0.289 146 L C -0.169 176.689 176.870 -0.020 0.000 1.032 146 L CA -0.767 54.099 54.840 0.044 0.000 0.810 146 L CB 1.010 43.225 42.059 0.260 0.000 1.205 146 L HN 0.526 nan 8.230 nan 0.000 0.422 147 D N 2.977 123.228 120.400 -0.250 0.000 2.402 147 D HA 0.528 5.165 4.640 -0.006 0.000 0.252 147 D C -0.513 175.734 176.300 -0.088 0.000 1.294 147 D CA -0.146 53.770 54.000 -0.141 0.000 0.948 147 D CB 1.806 42.502 40.800 -0.173 0.000 1.202 147 D HN 0.597 nan 8.370 nan 0.000 0.561 148 G N 2.043 110.903 108.800 0.101 0.000 2.524 148 G HA2 0.455 4.412 3.960 -0.006 0.000 0.310 148 G HA3 0.455 4.412 3.960 -0.006 0.000 0.310 148 G C -0.677 174.272 174.900 0.083 0.000 1.279 148 G CA -0.869 44.356 45.100 0.208 0.000 0.974 148 G HN 0.313 nan 8.290 nan 0.000 0.484 149 K N 0.488 120.934 120.400 0.077 0.000 2.401 149 K HA 0.217 4.533 4.320 -0.006 0.000 0.278 149 K C -0.624 175.991 176.600 0.026 0.000 1.018 149 K CA -0.459 55.860 56.287 0.054 0.000 0.981 149 K CB 0.265 32.788 32.500 0.039 0.000 0.933 149 K HN 0.448 nan 8.250 nan 0.000 0.477 150 Y N 5.545 125.773 120.300 -0.119 0.000 2.359 150 Y HA 0.307 4.851 4.550 -0.010 0.000 0.334 150 Y C -1.106 174.764 175.900 -0.051 0.000 1.058 150 Y CA -0.497 57.492 58.100 -0.186 0.000 1.244 150 Y CB 0.319 38.646 38.460 -0.223 0.000 1.187 150 Y HN 0.430 nan 8.280 nan 0.000 0.510 151 L N 9.955 130.861 121.223 -0.529 0.000 2.298 151 L HA 0.476 4.812 4.340 -0.006 0.000 0.284 151 L C -2.341 174.078 176.870 -0.752 0.000 1.013 151 L CA -2.184 52.344 54.840 -0.520 0.000 0.824 151 L CB 1.693 43.616 42.059 -0.227 0.000 1.221 151 L HN 0.538 nan 8.230 nan 0.000 0.418 152 P HA 0.133 nan 4.420 nan 0.000 0.279 152 P C -0.579 176.647 177.300 -0.123 0.000 1.239 152 P CA -0.305 62.543 63.100 -0.420 0.000 0.789 152 P CB 1.261 32.841 31.700 -0.201 0.000 0.933 153 T N 3.741 118.296 114.554 0.002 0.000 2.728 153 T HA 0.293 4.640 4.350 -0.006 0.000 0.296 153 T C 0.097 174.835 174.700 0.065 0.000 0.940 153 T CA -0.165 61.961 62.100 0.043 0.000 1.013 153 T CB 0.223 69.128 68.868 0.061 0.000 0.912 153 T HN 0.278 nan 8.240 nan 0.000 0.484 154 K N 3.196 123.642 120.400 0.078 0.000 2.328 154 K HA 0.612 4.929 4.320 -0.006 0.000 0.246 154 K C -2.368 174.306 176.600 0.123 0.000 0.955 154 K CA -1.934 54.405 56.287 0.086 0.000 0.817 154 K CB 0.964 33.511 32.500 0.079 0.000 1.208 154 K HN 0.315 nan 8.250 nan 0.000 0.432 155 P HA 0.173 nan 4.420 nan 0.000 0.272 155 P C -1.090 176.270 177.300 0.101 0.000 1.223 155 P CA -0.255 62.850 63.100 0.008 0.000 0.784 155 P CB 0.262 31.938 31.700 -0.039 0.000 0.923 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 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