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_H 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 4.558 124.363 119.800 0.009 0.000 2.356 3 Q HA 0.659 5.005 4.340 0.009 0.000 0.270 3 Q C -1.154 174.850 176.000 0.007 0.000 1.058 3 Q CA -0.724 55.084 55.803 0.007 0.000 0.802 3 Q CB 2.329 31.071 28.738 0.007 0.000 1.303 3 Q HN 0.703 nan 8.270 nan 0.000 0.444 4 S N 1.159 116.861 115.700 0.004 0.000 2.599 4 S HA 0.644 5.120 4.470 0.009 0.000 0.287 4 S C -0.493 174.107 174.600 0.001 0.000 1.105 4 S CA -0.849 57.353 58.200 0.003 0.000 0.899 4 S CB 2.387 65.589 63.200 0.003 0.000 1.100 4 S HN 0.375 nan 8.310 nan 0.000 0.482 5 Q N 0.783 120.583 119.800 -0.001 0.000 2.215 5 Q HA 0.513 4.859 4.340 0.009 0.000 0.256 5 Q C 0.542 176.539 176.000 -0.004 0.000 0.972 5 Q CA -0.573 55.228 55.803 -0.003 0.000 0.889 5 Q CB 1.795 30.530 28.738 -0.005 0.000 1.281 5 Q HN 0.925 nan 8.270 nan 0.000 0.456 6 I N -2.634 117.934 120.570 -0.004 0.000 4.338 6 I HA 0.362 4.538 4.170 0.009 0.000 0.329 6 I C 0.087 176.201 176.117 -0.006 0.000 1.378 6 I CA -0.238 61.059 61.300 -0.005 0.000 1.170 6 I CB 0.698 38.696 38.000 -0.004 0.000 1.206 6 I HN 0.203 nan 8.210 nan 0.000 0.432 7 N N 2.517 121.214 118.700 -0.006 0.000 2.442 7 N HA 0.273 5.018 4.740 0.009 0.000 0.274 7 N C 0.886 176.392 175.510 -0.008 0.000 1.002 7 N CA -0.727 52.319 53.050 -0.006 0.000 0.910 7 N CB 1.575 40.060 38.487 -0.005 0.000 1.244 7 N HN 0.323 nan 8.380 nan 0.000 0.492 8 R N 2.706 123.200 120.500 -0.009 0.000 2.193 8 R HA 0.018 4.363 4.340 0.009 0.000 0.229 8 R C 0.242 176.536 176.300 -0.010 0.000 1.110 8 R CA 0.841 56.934 56.100 -0.012 0.000 0.988 8 R CB -0.192 30.099 30.300 -0.014 0.000 0.871 8 R HN 0.334 nan 8.270 nan 0.000 0.458 9 N N 1.187 119.883 118.700 -0.008 0.000 2.381 9 N HA -0.072 4.674 4.740 0.009 0.000 0.182 9 N C 1.574 177.082 175.510 -0.005 0.000 1.025 9 N CA 0.889 53.935 53.050 -0.006 0.000 0.888 9 N CB -0.049 38.435 38.487 -0.005 0.000 0.965 9 N HN 0.253 nan 8.380 nan 0.000 0.438 10 I N 0.972 121.539 120.570 -0.005 0.000 2.202 10 I HA -0.161 4.014 4.170 0.009 0.000 0.242 10 I C 2.113 178.227 176.117 -0.004 0.000 1.091 10 I CA 1.076 62.373 61.300 -0.004 0.000 1.368 10 I CB -0.700 37.298 38.000 -0.003 0.000 1.058 10 I HN 0.089 nan 8.210 nan 0.000 0.410 11 R N 0.518 121.014 120.500 -0.007 0.000 2.148 11 R HA 0.041 4.387 4.340 0.009 0.000 0.223 11 R C 2.276 178.571 176.300 -0.008 0.000 1.088 11 R CA 0.655 56.750 56.100 -0.009 0.000 0.985 11 R CB -0.440 29.851 30.300 -0.015 0.000 0.880 11 R HN 0.398 nan 8.270 nan 0.000 0.451 12 L N 0.500 121.718 121.223 -0.008 0.000 2.109 12 L HA -0.137 4.209 4.340 0.009 0.000 0.207 12 L C 1.661 178.531 176.870 -0.000 0.000 1.086 12 L CA 1.005 55.841 54.840 -0.006 0.000 0.760 12 L CB -0.410 41.644 42.059 -0.007 0.000 0.910 12 L HN 0.015 nan 8.230 nan 0.000 0.437 13 D N 0.286 120.686 120.400 -0.000 0.000 2.149 13 D HA -0.194 4.451 4.640 0.009 0.000 0.198 13 D C 2.050 178.352 176.300 0.004 0.000 0.990 13 D CA 1.052 55.053 54.000 0.002 0.000 0.839 13 D CB -0.136 40.664 40.800 0.001 0.000 0.948 13 D HN 0.125 nan 8.370 nan 0.000 0.460 14 L N 0.890 122.115 121.223 0.003 0.000 2.042 14 L HA -0.105 4.241 4.340 0.009 0.000 0.210 14 L C 2.085 178.961 176.870 0.010 0.000 1.076 14 L CA 1.899 56.742 54.840 0.005 0.000 0.749 14 L CB -0.847 41.214 42.059 0.003 0.000 0.893 14 L HN -0.014 nan 8.230 nan 0.000 0.432 15 A N -0.669 122.158 122.820 0.011 0.000 1.908 15 A HA -0.234 4.092 4.320 0.009 0.000 0.218 15 A C 2.001 179.602 177.584 0.029 0.000 1.181 15 A CA 1.957 54.008 52.037 0.022 0.000 0.627 15 A CB -0.906 18.104 19.000 0.016 0.000 0.818 15 A HN 0.571 nan 8.150 nan 0.000 0.445 16 D N 0.086 120.497 120.400 0.020 0.000 2.144 16 D HA -0.056 4.590 4.640 0.009 0.000 0.199 16 D C 2.206 178.515 176.300 0.015 0.000 0.984 16 D CA 1.477 55.489 54.000 0.020 0.000 0.834 16 D CB -0.441 40.367 40.800 0.013 0.000 0.955 16 D HN 0.449 nan 8.370 nan 0.000 0.465 17 A N 0.838 123.665 122.820 0.011 0.000 1.898 17 A HA -0.114 4.212 4.320 0.009 0.000 0.216 17 A C 2.380 179.968 177.584 0.007 0.000 1.181 17 A CA 0.754 52.795 52.037 0.007 0.000 0.620 17 A CB -0.706 18.297 19.000 0.005 0.000 0.819 17 A HN 0.163 nan 8.150 nan 0.000 0.442 18 I N -0.274 120.304 120.570 0.013 0.000 2.208 18 I HA -0.276 3.900 4.170 0.009 0.000 0.245 18 I C 2.306 178.427 176.117 0.007 0.000 1.097 18 I CA 1.189 62.497 61.300 0.014 0.000 1.363 18 I CB -0.242 37.777 38.000 0.033 0.000 1.051 18 I HN 0.299 nan 8.210 nan 0.000 0.413 19 L N -0.517 120.719 121.223 0.023 0.000 2.156 19 L HA -0.181 4.165 4.340 0.009 0.000 0.208 19 L C 2.470 179.334 176.870 -0.011 0.000 1.095 19 L CA 0.571 55.419 54.840 0.014 0.000 0.770 19 L CB -0.401 41.690 42.059 0.054 0.000 0.914 19 L HN 0.267 nan 8.230 nan 0.000 0.439 20 L N -0.561 120.660 121.223 -0.004 0.000 2.017 20 L HA -0.210 4.136 4.340 0.009 0.000 0.208 20 L C 2.765 179.623 176.870 -0.020 0.000 1.073 20 L CA 1.939 56.774 54.840 -0.010 0.000 0.745 20 L CB -0.585 41.471 42.059 -0.004 0.000 0.894 20 L HN 0.175 nan 8.230 nan 0.000 0.432 21 S N -0.760 114.928 115.700 -0.020 0.000 2.356 21 S HA -0.292 4.184 4.470 0.009 0.000 0.223 21 S C 2.231 176.804 174.600 -0.045 0.000 1.032 21 S CA 1.792 59.976 58.200 -0.027 0.000 1.005 21 S CB -0.382 62.806 63.200 -0.020 0.000 0.867 21 S HN 0.527 nan 8.310 nan 0.000 0.449 22 K N 0.475 120.836 120.400 -0.066 0.000 2.063 22 K HA -0.093 4.233 4.320 0.009 0.000 0.208 22 K C 2.114 178.651 176.600 -0.104 0.000 1.048 22 K CA 1.401 57.620 56.287 -0.113 0.000 0.928 22 K CB -0.535 31.849 32.500 -0.193 0.000 0.713 22 K HN 0.423 nan 8.250 nan 0.000 0.442 23 A N 1.117 123.891 122.820 -0.077 0.000 1.897 23 A HA -0.106 4.219 4.320 0.009 0.000 0.215 23 A C 1.875 179.433 177.584 -0.044 0.000 1.181 23 A CA 1.396 53.397 52.037 -0.060 0.000 0.620 23 A CB -0.286 18.691 19.000 -0.038 0.000 0.821 23 A HN 0.298 nan 8.150 nan 0.000 0.443 24 K N -0.020 120.359 120.400 -0.036 0.000 2.103 24 K HA -0.127 4.199 4.320 0.009 0.000 0.207 24 K C 1.604 178.186 176.600 -0.030 0.000 1.048 24 K CA 1.648 57.919 56.287 -0.027 0.000 0.930 24 K CB -0.123 32.364 32.500 -0.021 0.000 0.716 24 K HN 0.411 nan 8.250 nan 0.000 0.444 25 K N 0.451 120.827 120.400 -0.039 0.000 2.426 25 K HA -0.048 4.277 4.320 0.009 0.000 0.193 25 K C -0.192 176.381 176.600 -0.045 0.000 1.028 25 K CA 0.332 56.596 56.287 -0.039 0.000 1.047 25 K CB 0.207 32.682 32.500 -0.042 0.000 0.821 25 K HN 0.044 nan 8.250 nan 0.000 0.513 26 D N 0.855 121.224 120.400 -0.053 0.000 2.699 26 D HA -0.161 4.485 4.640 0.009 0.000 0.239 26 D C -1.249 175.010 176.300 -0.068 0.000 1.136 26 D CA 0.364 54.331 54.000 -0.055 0.000 0.668 26 D CB -0.699 40.080 40.800 -0.036 0.000 1.060 26 D HN -0.071 nan 8.370 nan 0.000 0.429 27 L N 0.502 121.663 121.223 -0.103 0.000 2.352 27 L HA 0.633 4.979 4.340 0.009 0.000 0.269 27 L C 0.824 177.584 176.870 -0.184 0.000 1.034 27 L CA -0.610 54.159 54.840 -0.119 0.000 0.806 27 L CB 1.587 43.569 42.059 -0.127 0.000 1.244 27 L HN 0.274 nan 8.230 nan 0.000 0.447 28 S N 0.059 115.668 115.700 -0.152 0.000 2.638 28 S HA 0.459 4.934 4.470 0.009 0.000 0.298 28 S C 0.967 175.459 174.600 -0.180 0.000 1.111 28 S CA -0.525 57.576 58.200 -0.165 0.000 1.027 28 S CB 0.671 63.851 63.200 -0.034 0.000 1.064 28 S HN 0.331 nan 8.310 nan 0.000 0.525 29 F N 1.052 121.005 119.950 0.005 0.000 2.161 29 F HA 0.002 4.530 4.527 0.003 0.000 0.300 29 F C 2.784 178.589 175.800 0.009 0.000 1.089 29 F CA 1.400 59.403 58.000 0.005 0.000 1.282 29 F CB -1.055 37.946 39.000 0.002 0.000 1.010 29 F HN 0.795 nan 8.300 nan 0.000 0.485 30 A N 0.630 123.555 122.820 0.175 0.000 1.883 30 A HA -0.254 4.072 4.320 0.009 0.000 0.217 30 A C 2.228 179.852 177.584 0.067 0.000 1.186 30 A CA 1.982 54.082 52.037 0.104 0.000 0.624 30 A CB -0.965 18.080 19.000 0.075 0.000 0.822 30 A HN 0.560 nan 8.150 nan 0.000 0.444 31 E N -0.327 119.896 120.200 0.038 0.000 2.152 31 E HA -0.112 4.244 4.350 0.009 0.000 0.192 31 E C 1.847 178.459 176.600 0.021 0.000 0.983 31 E CA 1.164 57.575 56.400 0.018 0.000 0.818 31 E CB -0.407 29.290 29.700 -0.005 0.000 0.758 31 E HN 0.622 nan 8.360 nan 0.000 0.467 32 I N 1.620 122.207 120.570 0.028 0.000 2.315 32 I HA -0.176 3.999 4.170 0.009 0.000 0.248 32 I C 2.561 178.716 176.117 0.062 0.000 1.117 32 I CA 1.186 62.508 61.300 0.036 0.000 1.404 32 I CB -0.133 37.892 38.000 0.042 0.000 1.071 32 I HN 0.221 nan 8.210 nan 0.000 0.419 33 A N -0.573 122.297 122.820 0.084 0.000 2.072 33 A HA -0.104 4.221 4.320 0.009 0.000 0.216 33 A C 0.899 178.519 177.584 0.059 0.000 1.156 33 A CA 0.188 52.276 52.037 0.084 0.000 0.701 33 A CB -0.521 18.539 19.000 0.099 0.000 0.816 33 A HN 0.369 nan 8.150 nan 0.000 0.458 34 D N -0.972 119.456 120.400 0.048 0.000 2.450 34 D HA 0.363 5.008 4.640 0.009 0.000 0.247 34 D C 1.211 177.528 176.300 0.028 0.000 1.162 34 D CA 1.733 55.753 54.000 0.034 0.000 0.879 34 D CB 0.137 40.952 40.800 0.025 0.000 1.163 34 D HN 0.501 nan 8.370 nan 0.000 0.472 35 G N 2.480 111.295 108.800 0.024 0.000 2.176 35 G HA2 -0.271 3.695 3.960 0.009 0.000 0.232 35 G HA3 -0.271 3.695 3.960 0.009 0.000 0.232 35 G C 1.138 176.051 174.900 0.022 0.000 0.986 35 G CA 0.364 45.476 45.100 0.019 0.000 0.643 35 G HN 0.581 nan 8.290 nan 0.000 0.522 36 T N -0.099 114.473 114.554 0.030 0.000 3.014 36 T HA 0.420 4.776 4.350 0.009 0.000 0.250 36 T C 2.072 176.787 174.700 0.026 0.000 1.060 36 T CA 1.943 64.064 62.100 0.036 0.000 1.040 36 T CB -0.396 68.505 68.868 0.056 0.000 0.971 36 T HN 1.985 nan 8.240 nan 0.000 0.497 37 G N 1.558 110.368 108.800 0.017 0.000 2.187 37 G HA2 -0.231 3.735 3.960 0.009 0.000 0.261 37 G HA3 -0.231 3.735 3.960 0.009 0.000 0.261 37 G C -0.009 174.888 174.900 -0.005 0.000 1.000 37 G CA 0.549 45.651 45.100 0.003 0.000 0.718 37 G HN 0.541 nan 8.290 nan 0.000 0.519 38 L N -0.197 121.037 121.223 0.019 0.000 2.334 38 L HA 0.794 5.140 4.340 0.009 0.000 0.273 38 L C 0.967 177.871 176.870 0.057 0.000 1.013 38 L CA -0.842 54.011 54.840 0.021 0.000 0.816 38 L CB 1.825 43.930 42.059 0.078 0.000 1.278 38 L HN 0.229 nan 8.230 nan 0.000 0.431 39 A N 1.016 123.866 122.820 0.049 0.000 2.498 39 A HA 0.027 4.353 4.320 0.009 0.000 0.239 39 A C 1.142 178.788 177.584 0.104 0.000 1.068 39 A CA 0.021 52.095 52.037 0.062 0.000 0.766 39 A CB 0.217 19.241 19.000 0.040 0.000 1.003 39 A HN 0.966 nan 8.150 nan 0.000 0.497 40 E N 1.734 121.974 120.200 0.067 0.000 2.153 40 E HA -0.190 4.166 4.350 0.009 0.000 0.194 40 E C 1.954 178.574 176.600 0.032 0.000 0.988 40 E CA 1.323 57.762 56.400 0.064 0.000 0.811 40 E CB -0.117 29.617 29.700 0.057 0.000 0.746 40 E HN 0.818 nan 8.360 nan 0.000 0.466 41 A N 0.249 123.084 122.820 0.025 0.000 1.969 41 A HA -0.137 4.189 4.320 0.009 0.000 0.218 41 A C 1.875 179.464 177.584 0.009 0.000 1.169 41 A CA 0.900 52.928 52.037 -0.015 0.000 0.635 41 A CB -0.629 18.364 19.000 -0.012 0.000 0.810 41 A HN 0.477 nan 8.150 nan 0.000 0.445 42 F N 0.465 120.393 119.950 -0.037 0.000 2.128 42 F HA -0.089 4.445 4.527 0.012 0.000 0.295 42 F C 2.209 178.000 175.800 -0.016 0.000 1.100 42 F CA 1.813 59.800 58.000 -0.022 0.000 1.260 42 F CB -0.183 38.808 39.000 -0.016 0.000 1.009 42 F HN 0.018 nan 8.300 nan 0.000 0.476 43 V N 0.025 120.002 119.914 0.104 0.000 2.287 43 V HA -0.334 3.792 4.120 0.009 0.000 0.248 43 V C 2.313 178.372 176.094 -0.059 0.000 1.053 43 V CA 2.432 64.750 62.300 0.030 0.000 1.027 43 V CB -1.349 30.546 31.823 0.121 0.000 0.646 43 V HN 0.428 nan 8.190 nan 0.000 0.447 44 T N 0.579 115.090 114.554 -0.071 0.000 2.684 44 T HA -0.210 4.146 4.350 0.009 0.000 0.267 44 T C 2.077 176.646 174.700 -0.217 0.000 1.036 44 T CA 1.800 63.792 62.100 -0.180 0.000 1.148 44 T CB -0.507 68.127 68.868 -0.390 0.000 0.863 44 T HN 0.590 nan 8.240 nan 0.000 0.436 45 A N 1.362 124.035 122.820 -0.244 0.000 1.933 45 A HA 0.141 4.467 4.320 0.009 0.000 0.218 45 A C 2.640 180.071 177.584 -0.255 0.000 1.175 45 A CA 1.858 53.747 52.037 -0.247 0.000 0.628 45 A CB -1.066 17.776 19.000 -0.264 0.000 0.814 45 A HN 0.520 nan 8.150 nan 0.000 0.444 46 A N -0.090 122.528 122.820 -0.337 0.000 1.902 46 A HA -0.043 4.283 4.320 0.009 0.000 0.217 46 A C 2.138 179.653 177.584 -0.115 0.000 1.181 46 A CA 1.449 53.338 52.037 -0.248 0.000 0.623 46 A CB -0.629 18.218 19.000 -0.254 0.000 0.818 46 A HN 0.481 nan 8.150 nan 0.000 0.443 47 L N -0.730 120.455 121.223 -0.064 0.000 2.079 47 L HA -0.153 4.192 4.340 0.009 0.000 0.210 47 L C 1.751 178.619 176.870 -0.003 0.000 1.081 47 L CA 0.977 55.822 54.840 0.007 0.000 0.752 47 L CB -0.508 41.615 42.059 0.106 0.000 0.896 47 L HN 0.348 nan 8.230 nan 0.000 0.433 48 L N -0.290 120.906 121.223 -0.044 0.000 2.645 48 L HA 0.196 4.541 4.340 0.009 0.000 0.234 48 L C 1.246 178.084 176.870 -0.054 0.000 1.165 48 L CA 0.431 55.246 54.840 -0.042 0.000 0.944 48 L CB -0.339 41.673 42.059 -0.079 0.000 1.149 48 L HN 0.480 nan 8.230 nan 0.000 0.446 49 G N -0.328 108.435 108.800 -0.062 0.000 2.159 49 G HA2 -0.219 3.747 3.960 0.009 0.000 0.227 49 G HA3 -0.219 3.747 3.960 0.009 0.000 0.227 49 G C 0.700 175.558 174.900 -0.070 0.000 0.986 49 G CA -0.145 44.923 45.100 -0.054 0.000 0.651 49 G HN 0.349 nan 8.290 nan 0.000 0.523 50 Q N -0.657 119.080 119.800 -0.104 0.000 2.189 50 Q HA 0.282 4.628 4.340 0.009 0.000 0.223 50 Q C 0.691 176.610 176.000 -0.135 0.000 0.828 50 Q CA 0.601 56.341 55.803 -0.105 0.000 0.967 50 Q CB 0.945 29.619 28.738 -0.106 0.000 1.139 50 Q HN 0.648 nan 8.270 nan 0.000 0.497 51 Q N -0.536 119.149 119.800 -0.191 0.000 2.511 51 Q HA 0.713 5.058 4.340 0.009 0.000 0.289 51 Q C -1.347 174.565 176.000 -0.147 0.000 1.021 51 Q CA -0.624 55.037 55.803 -0.237 0.000 0.785 51 Q CB 2.129 30.451 28.738 -0.693 0.000 1.472 51 Q HN 0.062 nan 8.270 nan 0.000 0.411 52 A N 1.349 124.153 122.820 -0.027 0.000 2.305 52 A HA 0.725 5.051 4.320 0.009 0.000 0.322 52 A C -0.583 177.070 177.584 0.116 0.000 1.187 52 A CA -0.519 51.538 52.037 0.034 0.000 0.825 52 A CB 0.498 19.537 19.000 0.065 0.000 1.164 52 A HN 0.559 nan 8.150 nan 0.000 0.498 53 L N 3.168 124.445 121.223 0.089 0.000 2.326 53 L HA 0.345 4.691 4.340 0.009 0.000 0.278 53 L C -1.967 174.975 176.870 0.119 0.000 1.092 53 L CA -1.925 53.008 54.840 0.156 0.000 0.810 53 L CB 1.189 43.307 42.059 0.099 0.000 1.153 53 L HN 0.482 nan 8.230 nan 0.000 0.439 54 P HA -0.055 nan 4.420 nan 0.000 0.267 54 P C 0.187 177.519 177.300 0.054 0.000 1.201 54 P CA -0.015 63.125 63.100 0.067 0.000 0.775 54 P CB 0.656 32.385 31.700 0.047 0.000 0.854 55 A N 2.097 124.938 122.820 0.036 0.000 1.933 55 A HA -0.210 4.115 4.320 0.009 0.000 0.218 55 A C 1.710 179.311 177.584 0.028 0.000 1.175 55 A CA 1.895 53.949 52.037 0.029 0.000 0.628 55 A CB -1.134 17.878 19.000 0.021 0.000 0.814 55 A HN 0.493 nan 8.150 nan 0.000 0.444 56 D N -0.080 120.335 120.400 0.026 0.000 2.178 56 D HA 0.012 4.657 4.640 0.009 0.000 0.202 56 D C 2.188 178.506 176.300 0.030 0.000 0.974 56 D CA 1.349 55.363 54.000 0.023 0.000 0.841 56 D CB -0.346 40.464 40.800 0.017 0.000 0.953 56 D HN 0.434 nan 8.370 nan 0.000 0.478 57 A N 1.053 123.898 122.820 0.041 0.000 1.898 57 A HA 0.028 4.353 4.320 0.009 0.000 0.216 57 A C 2.313 179.927 177.584 0.050 0.000 1.181 57 A CA 1.857 53.926 52.037 0.053 0.000 0.620 57 A CB -0.627 18.422 19.000 0.081 0.000 0.819 57 A HN 0.212 nan 8.150 nan 0.000 0.442 58 A N -0.012 122.836 122.820 0.047 0.000 1.883 58 A HA -0.208 4.117 4.320 0.009 0.000 0.217 58 A C 2.268 179.868 177.584 0.028 0.000 1.186 58 A CA 1.676 53.735 52.037 0.037 0.000 0.624 58 A CB -0.527 18.494 19.000 0.034 0.000 0.822 58 A HN 0.537 nan 8.150 nan 0.000 0.444 59 R N -1.366 119.149 120.500 0.024 0.000 2.083 59 R HA -0.130 4.216 4.340 0.009 0.000 0.237 59 R C 2.172 178.483 176.300 0.018 0.000 1.137 59 R CA 1.547 57.658 56.100 0.018 0.000 0.951 59 R CB -0.633 29.676 30.300 0.016 0.000 0.851 59 R HN 0.483 nan 8.270 nan 0.000 0.434 60 L N 0.946 122.182 121.223 0.021 0.000 2.042 60 L HA -0.173 4.173 4.340 0.009 0.000 0.210 60 L C 2.376 179.258 176.870 0.021 0.000 1.076 60 L CA 1.511 56.364 54.840 0.020 0.000 0.749 60 L CB -0.319 41.754 42.059 0.024 0.000 0.893 60 L HN 0.119 nan 8.230 nan 0.000 0.432 61 V N -3.215 116.716 119.914 0.028 0.000 2.667 61 V HA 0.018 4.144 4.120 0.009 0.000 0.252 61 V C 2.220 178.324 176.094 0.017 0.000 1.065 61 V CA 1.526 63.841 62.300 0.026 0.000 1.083 61 V CB -1.628 30.219 31.823 0.039 0.000 0.692 61 V HN 0.396 nan 8.190 nan 0.000 0.468 62 G N -0.339 108.470 108.800 0.016 0.000 2.464 62 G HA2 0.045 4.011 3.960 0.009 0.000 0.217 62 G HA3 0.045 4.011 3.960 0.009 0.000 0.217 62 G C 1.649 176.553 174.900 0.006 0.000 1.138 62 G CA 0.899 46.006 45.100 0.011 0.000 0.793 62 G HN 0.823 nan 8.290 nan 0.000 0.539 63 A N 1.277 124.101 122.820 0.007 0.000 1.873 63 A HA 0.057 4.383 4.320 0.009 0.000 0.215 63 A C 2.285 179.869 177.584 0.000 0.000 1.186 63 A CA 1.741 53.780 52.037 0.004 0.000 0.616 63 A CB -0.323 18.680 19.000 0.005 0.000 0.823 63 A HN 0.321 nan 8.150 nan 0.000 0.442 64 K N -0.416 119.984 120.400 0.000 0.000 2.063 64 K HA -0.074 4.252 4.320 0.009 0.000 0.208 64 K C 1.449 178.042 176.600 -0.012 0.000 1.048 64 K CA 1.469 57.752 56.287 -0.006 0.000 0.928 64 K CB -0.366 32.130 32.500 -0.006 0.000 0.713 64 K HN 0.444 nan 8.250 nan 0.000 0.442 65 L N 0.803 122.021 121.223 -0.009 0.000 2.592 65 L HA 0.022 4.368 4.340 0.009 0.000 0.227 65 L C -0.561 176.304 176.870 -0.009 0.000 1.127 65 L CA -0.054 54.778 54.840 -0.013 0.000 0.884 65 L CB -0.118 41.935 42.059 -0.010 0.000 1.065 65 L HN 0.167 nan 8.230 nan 0.000 0.457 66 D N 0.874 121.270 120.400 -0.006 0.000 2.699 66 D HA -0.165 4.481 4.640 0.009 0.000 0.239 66 D C -0.106 176.193 176.300 -0.002 0.000 1.136 66 D CA 0.809 54.806 54.000 -0.004 0.000 0.668 66 D CB -1.264 39.533 40.800 -0.006 0.000 1.060 66 D HN 0.211 nan 8.370 nan 0.000 0.429 67 L N 0.327 121.551 121.223 0.001 0.000 2.456 67 L HA 0.301 4.647 4.340 0.009 0.000 0.257 67 L C 1.362 178.234 176.870 0.002 0.000 1.162 67 L CA -0.721 54.121 54.840 0.002 0.000 0.808 67 L CB 0.519 42.581 42.059 0.005 0.000 1.136 67 L HN 0.015 nan 8.230 nan 0.000 0.466 68 D N -0.721 119.681 120.400 0.003 0.000 2.451 68 D HA 0.061 4.707 4.640 0.009 0.000 0.259 68 D C 0.530 176.832 176.300 0.004 0.000 1.201 68 D CA -0.498 53.504 54.000 0.003 0.000 1.028 68 D CB 0.606 41.407 40.800 0.002 0.000 1.095 68 D HN 0.313 nan 8.370 nan 0.000 0.539 69 E N -0.420 119.782 120.200 0.004 0.000 2.152 69 E HA -0.114 4.242 4.350 0.009 0.000 0.192 69 E C 1.153 177.755 176.600 0.005 0.000 0.983 69 E CA 0.886 57.288 56.400 0.004 0.000 0.818 69 E CB -0.217 29.485 29.700 0.004 0.000 0.758 69 E HN 0.478 nan 8.360 nan 0.000 0.467 70 D N 0.068 120.471 120.400 0.004 0.000 2.218 70 D HA -0.058 4.588 4.640 0.009 0.000 0.204 70 D C 1.850 178.152 176.300 0.004 0.000 0.976 70 D CA 0.797 54.800 54.000 0.004 0.000 0.853 70 D CB -0.043 40.758 40.800 0.003 0.000 0.939 70 D HN -0.022 nan 8.370 nan 0.000 0.481 71 S N -0.293 115.409 115.700 0.004 0.000 2.406 71 S HA 0.051 4.526 4.470 0.009 0.000 0.224 71 S C 2.080 176.684 174.600 0.007 0.000 1.030 71 S CA 0.159 58.362 58.200 0.005 0.000 0.958 71 S CB 0.089 63.292 63.200 0.005 0.000 0.811 71 S HN 0.234 nan 8.310 nan 0.000 0.489 72 I N 1.341 121.916 120.570 0.008 0.000 2.286 72 I HA -0.164 4.012 4.170 0.009 0.000 0.248 72 I C 2.277 178.401 176.117 0.012 0.000 1.115 72 I CA 0.752 62.059 61.300 0.011 0.000 1.392 72 I CB -0.256 37.751 38.000 0.011 0.000 1.065 72 I HN 0.233 nan 8.210 nan 0.000 0.418 73 L N 0.728 121.957 121.223 0.010 0.000 2.017 73 L HA -0.173 4.173 4.340 0.009 0.000 0.208 73 L C 2.284 179.159 176.870 0.009 0.000 1.073 73 L CA 1.842 56.687 54.840 0.009 0.000 0.745 73 L CB -0.453 41.611 42.059 0.007 0.000 0.894 73 L HN 0.115 nan 8.230 nan 0.000 0.432 74 L N -1.032 120.195 121.223 0.007 0.000 2.131 74 L HA -0.231 4.115 4.340 0.009 0.000 0.210 74 L C 2.469 179.341 176.870 0.004 0.000 1.092 74 L CA 1.099 55.941 54.840 0.004 0.000 0.759 74 L CB -0.505 41.555 42.059 0.002 0.000 0.903 74 L HN 0.324 nan 8.230 nan 0.000 0.435 75 L N -0.968 120.259 121.223 0.007 0.000 2.275 75 L HA -0.143 4.203 4.340 0.009 0.000 0.215 75 L C 1.335 178.213 176.870 0.013 0.000 1.119 75 L CA 0.637 55.481 54.840 0.006 0.000 0.790 75 L CB -0.249 41.817 42.059 0.011 0.000 0.919 75 L HN 0.387 nan 8.230 nan 0.000 0.443 79 P HA 0.286 nan 4.420 nan 0.000 0.278 79 P C -0.657 176.635 177.300 -0.013 0.000 1.258 79 P CA -0.639 62.453 63.100 -0.015 0.000 0.811 79 P CB 1.718 33.401 31.700 -0.028 0.000 1.063 80 L N 2.744 123.958 121.223 -0.014 0.000 2.282 80 L HA 0.253 4.599 4.340 0.009 0.000 0.287 80 L C 0.526 177.384 176.870 -0.019 0.000 1.075 80 L CA -0.265 54.566 54.840 -0.014 0.000 0.839 80 L CB -0.729 41.323 42.059 -0.012 0.000 1.219 80 L HN 0.411 nan 8.230 nan 0.000 0.434 81 R N 3.096 123.583 120.500 -0.022 0.000 2.615 81 R HA 0.596 4.942 4.340 0.009 0.000 0.270 81 R C 0.060 176.343 176.300 -0.028 0.000 1.081 81 R CA 0.146 56.228 56.100 -0.030 0.000 1.154 81 R CB 0.789 31.070 30.300 -0.032 0.000 1.063 81 R HN 0.861 nan 8.270 nan 0.000 0.519 82 G N 0.128 108.908 108.800 -0.033 0.000 2.588 82 G HA2 -0.097 3.869 3.960 0.009 0.000 0.239 82 G HA3 -0.097 3.869 3.960 0.009 0.000 0.239 82 G C 0.083 174.965 174.900 -0.030 0.000 1.275 82 G CA -0.450 44.632 45.100 -0.030 0.000 1.181 82 G HN 0.836 nan 8.290 nan 0.000 0.595 83 C N 1.388 120.667 119.300 -0.035 0.000 2.799 83 C HA 0.622 5.088 4.460 0.009 0.000 0.267 83 C C 1.162 176.137 174.990 -0.025 0.000 1.257 83 C CA -0.524 58.474 59.018 -0.034 0.000 1.702 83 C CB -1.217 26.495 27.740 -0.046 0.000 1.934 83 C HN 0.582 nan 8.230 nan 0.000 0.594 84 I N 2.666 123.222 120.570 -0.023 0.000 2.342 84 I HA 0.200 4.376 4.170 0.009 0.000 0.291 84 I C 1.287 177.392 176.117 -0.019 0.000 1.010 84 I CA 0.188 61.476 61.300 -0.020 0.000 1.308 84 I CB 1.056 39.041 38.000 -0.025 0.000 1.400 84 I HN 0.156 nan 8.210 nan 0.000 0.488 85 D N 3.855 124.245 120.400 -0.016 0.000 2.104 85 D HA -0.234 4.412 4.640 0.009 0.000 0.194 85 D C 0.584 176.873 176.300 -0.017 0.000 0.994 85 D CA 1.698 55.690 54.000 -0.014 0.000 0.830 85 D CB 0.263 41.057 40.800 -0.010 0.000 0.959 85 D HN 0.551 nan 8.370 nan 0.000 0.452 86 D N -1.601 118.785 120.400 -0.023 0.000 2.846 86 D HA 0.246 4.891 4.640 0.009 0.000 0.279 86 D C 0.061 176.337 176.300 -0.039 0.000 1.222 86 D CA -0.305 53.679 54.000 -0.026 0.000 0.769 86 D CB -0.190 40.597 40.800 -0.022 0.000 1.299 86 D HN 0.189 nan 8.370 nan 0.000 0.537 87 R N -0.188 120.287 120.500 -0.042 0.000 2.299 87 R HA -0.204 4.142 4.340 0.009 0.000 0.153 87 R C 0.065 176.295 176.300 -0.116 0.000 0.885 87 R CA 1.516 57.584 56.100 -0.054 0.000 1.883 87 R CB -1.151 29.127 30.300 -0.037 0.000 0.864 87 R HN 0.311 nan 8.270 nan 0.000 0.666 88 I N 2.327 122.802 120.570 -0.158 0.000 2.406 88 I HA 0.350 4.526 4.170 0.009 0.000 0.290 88 I C -2.122 173.907 176.117 -0.146 0.000 0.999 88 I CA -2.964 58.151 61.300 -0.307 0.000 1.124 88 I CB 0.977 38.781 38.000 -0.327 0.000 1.289 88 I HN -0.078 nan 8.210 nan 0.000 0.441 89 P HA 0.200 nan 4.420 nan 0.000 0.271 89 P C 0.831 178.187 177.300 0.092 0.000 1.218 89 P CA -0.053 63.067 63.100 0.033 0.000 0.780 89 P CB 0.571 32.327 31.700 0.093 0.000 0.901 90 T N -2.601 111.982 114.554 0.048 0.000 3.040 90 T HA 0.034 4.390 4.350 0.009 0.000 0.252 90 T C 0.495 175.223 174.700 0.046 0.000 1.064 90 T CA 0.116 62.229 62.100 0.022 0.000 1.110 90 T CB -0.561 68.304 68.868 -0.005 0.000 0.921 90 T HN 0.333 nan 8.240 nan 0.000 0.480 91 D N 2.780 123.225 120.400 0.074 0.000 2.425 91 D HA 0.215 4.861 4.640 0.009 0.000 0.247 91 D C -1.561 174.817 176.300 0.130 0.000 1.147 91 D CA -1.868 52.180 54.000 0.080 0.000 0.879 91 D CB 1.397 42.245 40.800 0.079 0.000 1.179 91 D HN -0.034 nan 8.370 nan 0.000 0.456 92 P HA -0.089 nan 4.420 nan 0.000 0.215 92 P C 0.109 177.509 177.300 0.167 0.000 1.153 92 P CA 0.978 64.157 63.100 0.132 0.000 0.853 92 P CB 0.037 31.780 31.700 0.070 0.000 0.788 96 R N 0.708 121.248 120.500 0.067 0.000 2.127 96 R HA -0.087 4.259 4.340 0.009 0.000 0.238 96 R C 1.570 177.683 176.300 -0.311 0.000 1.134 96 R CA 1.909 57.922 56.100 -0.146 0.000 0.975 96 R CB -1.176 28.979 30.300 -0.241 0.000 0.865 96 R HN 0.411 nan 8.270 nan 0.000 0.447 97 F N -0.684 119.251 119.950 -0.025 0.000 2.186 97 F HA -0.171 4.359 4.527 0.005 0.000 0.299 97 F C 2.357 178.115 175.800 -0.070 0.000 1.090 97 F CA 0.983 58.967 58.000 -0.027 0.000 1.307 97 F CB -0.809 38.192 39.000 0.002 0.000 1.019 97 F HN 0.007 nan 8.300 nan 0.000 0.489 98 Y N 1.231 121.464 120.300 -0.111 0.000 2.181 98 Y HA -0.136 4.421 4.550 0.012 0.000 0.288 98 Y C 1.581 177.293 175.900 -0.313 0.000 1.146 98 Y CA 1.170 59.124 58.100 -0.244 0.000 1.164 98 Y CB -0.555 37.661 38.460 -0.407 0.000 0.982 98 Y HN 0.113 nan 8.280 nan 0.000 0.515 102 Q N 0.229 119.797 119.800 -0.387 0.000 2.170 102 Q HA -0.001 4.345 4.340 0.009 0.000 0.203 102 Q C 1.923 177.807 176.000 -0.193 0.000 0.976 102 Q CA 2.097 57.722 55.803 -0.297 0.000 0.858 102 Q CB 0.094 28.653 28.738 -0.299 0.000 0.907 102 Q HN 0.519 nan 8.270 nan 0.000 0.433 103 V N -1.244 118.552 119.914 -0.197 0.000 2.500 103 V HA -0.135 3.990 4.120 0.009 0.000 0.243 103 V C 1.045 176.896 176.094 -0.404 0.000 1.039 103 V CA 1.236 63.351 62.300 -0.308 0.000 1.053 103 V CB -0.270 31.328 31.823 -0.374 0.000 0.695 103 V HN 0.228 nan 8.190 nan 0.000 0.463 104 Y N 0.430 120.686 120.300 -0.074 0.000 2.531 104 Y HA 0.410 4.965 4.550 0.008 0.000 0.249 104 Y C 2.117 177.982 175.900 -0.057 0.000 1.168 104 Y CA 0.119 58.187 58.100 -0.054 0.000 1.226 104 Y CB -0.073 38.361 38.460 -0.043 0.000 1.177 104 Y HN 0.176 nan 8.280 nan 0.000 0.527 105 G N 0.153 108.966 108.800 0.021 0.000 2.418 105 G HA2 -0.292 3.674 3.960 0.009 0.000 0.217 105 G HA3 -0.292 3.674 3.960 0.009 0.000 0.217 105 G C 1.764 176.667 174.900 0.005 0.000 1.158 105 G CA 1.825 46.924 45.100 -0.002 0.000 0.771 105 G HN 0.422 nan 8.290 nan 0.000 0.545 106 T N -1.913 112.641 114.554 -0.001 0.000 2.951 106 T HA -0.040 4.315 4.350 0.009 0.000 0.268 106 T C 2.287 177.003 174.700 0.026 0.000 1.073 106 T CA 1.815 63.920 62.100 0.008 0.000 1.134 106 T CB -0.451 68.418 68.868 0.001 0.000 0.884 106 T HN 0.144 nan 8.240 nan 0.000 0.479 107 T N 2.290 116.877 114.554 0.055 0.000 2.777 107 T HA 0.170 4.526 4.350 0.009 0.000 0.266 107 T C 1.874 176.609 174.700 0.059 0.000 1.040 107 T CA 0.883 63.035 62.100 0.087 0.000 1.141 107 T CB -0.459 68.530 68.868 0.202 0.000 0.868 107 T HN 0.278 nan 8.240 nan 0.000 0.444 108 L N 0.853 122.107 121.223 0.052 0.000 2.042 108 L HA -0.126 4.220 4.340 0.009 0.000 0.210 108 L C 2.688 179.525 176.870 -0.055 0.000 1.076 108 L CA 1.455 56.298 54.840 0.005 0.000 0.749 108 L CB -0.471 41.590 42.059 0.003 0.000 0.893 108 L HN 0.219 nan 8.230 nan 0.000 0.432 109 K N 0.335 120.693 120.400 -0.071 0.000 2.032 109 K HA -0.228 4.097 4.320 0.009 0.000 0.209 109 K C 2.109 178.584 176.600 -0.209 0.000 1.048 109 K CA 1.607 57.790 56.287 -0.174 0.000 0.927 109 K CB -0.135 32.328 32.500 -0.062 0.000 0.712 109 K HN 0.278 nan 8.250 nan 0.000 0.441 110 A N 1.112 123.911 122.820 -0.034 0.000 1.930 110 A HA -0.071 4.255 4.320 0.009 0.000 0.217 110 A C 2.106 179.707 177.584 0.028 0.000 1.175 110 A CA 1.134 53.194 52.037 0.039 0.000 0.627 110 A CB -0.452 18.580 19.000 0.053 0.000 0.815 110 A HN 0.333 nan 8.150 nan 0.000 0.443 111 L N -0.697 120.531 121.223 0.009 0.000 2.179 111 L HA -0.082 4.263 4.340 0.009 0.000 0.208 111 L C 2.428 179.328 176.870 0.050 0.000 1.096 111 L CA 0.576 55.431 54.840 0.026 0.000 0.779 111 L CB -0.405 41.670 42.059 0.028 0.000 0.922 111 L HN 0.230 nan 8.230 nan 0.000 0.443 112 V N -0.646 119.270 119.914 0.003 0.000 2.358 112 V HA -0.269 3.857 4.120 0.009 0.000 0.246 112 V C 2.532 178.684 176.094 0.096 0.000 1.047 112 V CA 1.530 63.874 62.300 0.073 0.000 1.035 112 V CB -0.694 31.047 31.823 -0.138 0.000 0.658 112 V HN 0.445 nan 8.190 nan 0.000 0.452 113 H N -0.103 119.026 119.070 0.097 0.000 2.387 113 H HA -0.144 4.418 4.556 0.010 0.000 0.299 113 H C 2.321 177.671 175.328 0.037 0.000 1.090 113 H CA 1.880 57.972 56.048 0.074 0.000 1.332 113 H CB -0.092 29.707 29.762 0.063 0.000 1.386 113 H HN 0.582 nan 8.280 nan 0.000 0.516 114 E N 1.139 121.415 120.200 0.126 0.000 2.107 114 E HA -0.102 4.253 4.350 0.009 0.000 0.191 114 E C 1.754 178.326 176.600 -0.046 0.000 0.982 114 E CA 0.761 57.184 56.400 0.039 0.000 0.809 114 E CB 0.239 29.953 29.700 0.024 0.000 0.756 114 E HN 0.326 nan 8.360 nan 0.000 0.459 115 K N -1.107 119.234 120.400 -0.098 0.000 2.243 115 K HA 0.001 4.327 4.320 0.009 0.000 0.201 115 K C 1.264 177.478 176.600 -0.643 0.000 1.051 115 K CA 0.860 56.928 56.287 -0.366 0.000 0.970 115 K CB 0.208 32.427 32.500 -0.468 0.000 0.755 115 K HN 0.143 nan 8.250 nan 0.000 0.465 116 F N -0.804 118.977 119.950 -0.283 0.000 2.537 116 F HA 0.291 4.824 4.527 0.010 0.000 0.275 116 F C 1.118 176.648 175.800 -0.451 0.000 0.947 116 F CA 0.316 57.949 58.000 -0.612 0.000 1.238 116 F CB 0.799 39.021 39.000 -1.296 0.000 1.071 116 F HN 0.073 nan 8.300 nan 0.000 0.749 117 G N -0.250 108.558 108.800 0.013 0.000 2.340 117 G HA2 0.057 4.023 3.960 0.009 0.000 0.282 117 G HA3 0.057 4.023 3.960 0.009 0.000 0.282 117 G C -1.963 173.173 174.900 0.393 0.000 1.312 117 G CA -0.919 44.309 45.100 0.213 0.000 0.942 117 G HN -0.019 nan 8.290 nan 0.000 0.495 118 D N 0.346 120.905 120.400 0.264 0.000 2.399 118 D HA 0.587 5.233 4.640 0.009 0.000 0.241 118 D C 0.933 177.440 176.300 0.345 0.000 1.133 118 D CA 2.207 56.302 54.000 0.158 0.000 0.890 118 D CB 0.923 41.726 40.800 0.004 0.000 1.201 118 D HN 1.833 nan 8.370 nan 0.000 0.432 119 G N 1.304 110.309 108.800 0.341 0.000 2.236 119 G HA2 0.147 4.113 3.960 0.009 0.000 0.231 119 G HA3 0.147 4.113 3.960 0.009 0.000 0.231 119 G C -0.928 174.132 174.900 0.267 0.000 1.334 119 G CA -0.190 45.059 45.100 0.248 0.000 1.137 119 G HN 0.886 nan 8.290 nan 0.000 0.482 120 I N -2.370 118.297 120.570 0.161 0.000 3.074 120 I HA 0.812 4.987 4.170 0.009 0.000 0.310 120 I C -0.777 175.380 176.117 0.066 0.000 1.153 120 I CA -1.595 59.756 61.300 0.085 0.000 0.993 120 I CB 2.144 40.157 38.000 0.021 0.000 1.237 120 I HN 0.434 nan 8.210 nan 0.000 0.443 121 I N 2.601 123.156 120.570 -0.025 0.000 2.315 121 I HA 0.262 4.437 4.170 0.009 0.000 0.291 121 I C 0.692 176.786 176.117 -0.039 0.000 1.006 121 I CA 0.025 61.286 61.300 -0.065 0.000 1.265 121 I CB 1.084 39.014 38.000 -0.117 0.000 1.387 121 I HN 0.720 nan 8.210 nan 0.000 0.475 122 S N 4.356 120.050 115.700 -0.010 0.000 2.562 122 S HA 0.359 4.835 4.470 0.009 0.000 0.281 122 S C 0.968 175.540 174.600 -0.046 0.000 1.333 122 S CA -0.092 58.099 58.200 -0.013 0.000 1.052 122 S CB 0.809 64.026 63.200 0.029 0.000 0.884 122 S HN 0.738 nan 8.310 nan 0.000 0.506 123 A N 4.894 127.614 122.820 -0.165 0.000 2.387 123 A HA 0.314 4.640 4.320 0.009 0.000 0.234 123 A C 1.175 178.667 177.584 -0.153 0.000 1.253 123 A CA -0.131 51.665 52.037 -0.401 0.000 0.894 123 A CB -0.157 18.618 19.000 -0.374 0.000 0.963 123 A HN 0.761 nan 8.150 nan 0.000 0.508 124 I N -1.121 119.456 120.570 0.012 0.000 3.366 124 I HA 0.083 4.258 4.170 0.009 0.000 0.267 124 I C 0.403 176.599 176.117 0.131 0.000 1.149 124 I CA 0.482 61.822 61.300 0.067 0.000 1.436 124 I CB -0.815 37.200 38.000 0.024 0.000 1.379 124 I HN 0.271 nan 8.210 nan 0.000 0.460 125 N N 2.189 120.955 118.700 0.110 0.000 2.895 125 N HA 0.072 4.817 4.740 0.009 0.000 0.277 125 N C -1.482 174.135 175.510 0.178 0.000 1.185 125 N CA 0.124 53.237 53.050 0.104 0.000 1.106 125 N CB -0.480 38.038 38.487 0.053 0.000 1.422 125 N HN 0.038 nan 8.380 nan 0.000 0.521 126 F N 2.078 122.025 119.950 -0.006 0.000 2.635 126 F HA 0.400 4.932 4.527 0.008 0.000 0.314 126 F C -1.516 174.287 175.800 0.006 0.000 1.119 126 F CA -0.894 57.104 58.000 -0.004 0.000 1.000 126 F CB 1.158 40.155 39.000 -0.004 0.000 1.278 126 F HN 0.223 nan 8.300 nan 0.000 0.446 127 K N 5.863 125.700 120.400 -0.939 0.000 2.469 127 K HA 0.828 5.154 4.320 0.009 0.000 0.254 127 K C -2.448 173.586 176.600 -0.943 0.000 0.939 127 K CA -0.980 54.893 56.287 -0.690 0.000 0.812 127 K CB 2.992 35.297 32.500 -0.324 0.000 1.301 127 K HN 0.807 nan 8.250 nan 0.000 0.433 128 L N 1.887 122.819 121.223 -0.486 0.000 2.388 128 L HA 0.564 4.909 4.340 0.009 0.000 0.264 128 L C -1.891 174.901 176.870 -0.130 0.000 0.998 128 L CA -0.245 54.423 54.840 -0.287 0.000 0.817 128 L CB 2.012 44.044 42.059 -0.045 0.000 1.338 128 L HN 1.048 nan 8.230 nan 0.000 0.414 129 D N 2.741 123.086 120.400 -0.091 0.000 2.661 129 D HA 0.433 5.079 4.640 0.009 0.000 0.228 129 D C -1.674 174.611 176.300 -0.025 0.000 1.183 129 D CA -0.433 53.537 54.000 -0.050 0.000 0.844 129 D CB 2.495 43.267 40.800 -0.047 0.000 1.555 129 D HN 0.292 nan 8.370 nan 0.000 0.453 130 V N 1.179 121.086 119.914 -0.013 0.000 2.448 130 V HA 0.419 4.545 4.120 0.009 0.000 0.295 130 V C -0.176 175.927 176.094 0.015 0.000 1.025 130 V CA -0.704 61.601 62.300 0.008 0.000 0.859 130 V CB 1.599 33.426 31.823 0.007 0.000 0.988 130 V HN 0.431 nan 8.190 nan 0.000 0.431 131 K N 3.276 123.689 120.400 0.022 0.000 2.318 131 K HA 0.530 4.856 4.320 0.009 0.000 0.249 131 K C -0.743 175.874 176.600 0.028 0.000 0.942 131 K CA -0.891 55.408 56.287 0.021 0.000 0.808 131 K CB 2.947 35.455 32.500 0.014 0.000 1.189 131 K HN 0.611 nan 8.250 nan 0.000 0.428 132 K N 1.892 122.309 120.400 0.027 0.000 2.240 132 K HA 0.382 4.708 4.320 0.009 0.000 0.271 132 K C -0.465 176.148 176.600 0.022 0.000 1.018 132 K CA -0.572 55.732 56.287 0.028 0.000 0.874 132 K CB 0.892 33.410 32.500 0.030 0.000 1.098 132 K HN 0.465 nan 8.250 nan 0.000 0.458 133 V N 0.397 120.323 119.914 0.020 0.000 3.130 133 V HA 0.805 4.931 4.120 0.009 0.000 0.310 133 V C -0.335 175.768 176.094 0.014 0.000 1.158 133 V CA -1.210 61.099 62.300 0.015 0.000 1.029 133 V CB 1.333 33.163 31.823 0.012 0.000 1.057 133 V HN 0.872 nan 8.190 nan 0.000 0.436 134 A N 1.248 124.075 122.820 0.012 0.000 2.425 134 A HA 0.417 4.743 4.320 0.009 0.000 0.242 134 A C 0.100 177.690 177.584 0.010 0.000 1.077 134 A CA 0.135 52.178 52.037 0.011 0.000 0.781 134 A CB 0.060 19.066 19.000 0.009 0.000 1.020 134 A HN 1.047 nan 8.150 nan 0.000 0.494 135 D N 1.431 121.836 120.400 0.009 0.000 2.264 135 D HA 0.308 4.953 4.640 0.009 0.000 0.250 135 D C -1.613 174.690 176.300 0.006 0.000 1.113 135 D CA -1.683 52.322 54.000 0.008 0.000 0.871 135 D CB 1.393 42.198 40.800 0.008 0.000 1.167 135 D HN 0.120 nan 8.370 nan 0.000 0.447 136 P HA -0.106 nan 4.420 nan 0.000 0.216 136 P C 0.449 177.752 177.300 0.005 0.000 1.150 136 P CA 1.142 64.245 63.100 0.004 0.000 0.837 136 P CB 0.271 31.973 31.700 0.003 0.000 0.786 137 E N -0.966 119.237 120.200 0.005 0.000 2.511 137 E HA 0.272 4.628 4.350 0.009 0.000 0.196 137 E C 0.724 177.328 176.600 0.006 0.000 1.066 137 E CA 0.206 56.609 56.400 0.005 0.000 0.871 137 E CB -0.174 29.529 29.700 0.005 0.000 0.863 137 E HN 0.187 nan 8.360 nan 0.000 0.520 138 G N -0.450 108.354 108.800 0.006 0.000 2.465 138 G HA2 0.287 4.252 3.960 0.009 0.000 0.681 138 G HA3 0.287 4.252 3.960 0.009 0.000 0.681 138 G C 0.116 175.021 174.900 0.008 0.000 1.340 138 G CA -0.650 44.454 45.100 0.007 0.000 0.884 138 G HN 0.531 nan 8.290 nan 0.000 0.650 139 G N 0.101 108.907 108.800 0.009 0.000 2.632 139 G HA2 0.281 4.247 3.960 0.009 0.000 0.224 139 G HA3 0.281 4.247 3.960 0.009 0.000 0.224 139 G C -0.285 174.623 174.900 0.012 0.000 1.341 139 G CA 0.671 45.778 45.100 0.011 0.000 0.880 139 G HN 1.523 nan 8.290 nan 0.000 0.566 140 E N -0.270 119.938 120.200 0.014 0.000 2.343 140 E HA 0.684 5.039 4.350 0.009 0.000 0.270 140 E C -0.121 176.490 176.600 0.018 0.000 0.895 140 E CA -0.863 55.547 56.400 0.017 0.000 0.767 140 E CB 2.001 31.713 29.700 0.021 0.000 1.248 140 E HN 0.605 nan 8.360 nan 0.000 0.440 141 R N 0.534 121.046 120.500 0.019 0.000 2.807 141 R HA 0.723 5.069 4.340 0.009 0.000 0.276 141 R C -1.166 175.152 176.300 0.029 0.000 0.979 141 R CA -1.052 55.061 56.100 0.020 0.000 0.928 141 R CB 2.005 32.314 30.300 0.015 0.000 1.191 141 R HN 0.485 nan 8.270 nan 0.000 0.471 142 A N 1.779 124.621 122.820 0.038 0.000 2.290 142 A HA 0.514 4.840 4.320 0.009 0.000 0.310 142 A C -0.444 177.170 177.584 0.050 0.000 1.202 142 A CA -0.574 51.495 52.037 0.054 0.000 0.837 142 A CB 1.022 20.075 19.000 0.089 0.000 1.139 142 A HN 0.390 nan 8.150 nan 0.000 0.509 143 V N 4.746 124.686 119.914 0.044 0.000 2.313 143 V HA 0.295 4.421 4.120 0.009 0.000 0.278 143 V C -0.365 175.755 176.094 0.043 0.000 1.017 143 V CA 0.027 62.349 62.300 0.036 0.000 0.823 143 V CB 0.531 32.366 31.823 0.019 0.000 1.010 143 V HN 0.724 nan 8.190 nan 0.000 0.443 144 I N 3.927 124.536 120.570 0.065 0.000 2.339 144 I HA 0.401 4.577 4.170 0.009 0.000 0.290 144 I C 0.285 176.429 176.117 0.045 0.000 0.994 144 I CA 0.028 61.369 61.300 0.067 0.000 1.191 144 I CB 1.858 39.941 38.000 0.138 0.000 1.343 144 I HN 0.440 nan 8.210 nan 0.000 0.458 145 T N 7.574 122.134 114.554 0.011 0.000 2.772 145 T HA 0.516 4.871 4.350 0.009 0.000 0.288 145 T C -0.182 174.494 174.700 -0.040 0.000 0.994 145 T CA -0.449 61.645 62.100 -0.010 0.000 0.951 145 T CB 0.527 69.375 68.868 -0.033 0.000 0.933 145 T HN 0.270 nan 8.240 nan 0.000 0.447 146 L N 3.900 125.129 121.223 0.011 0.000 2.262 146 L HA 0.517 4.863 4.340 0.009 0.000 0.288 146 L C -0.087 176.781 176.870 -0.004 0.000 1.035 146 L CA -0.763 54.117 54.840 0.067 0.000 0.820 146 L CB 0.769 42.988 42.059 0.267 0.000 1.204 146 L HN 0.516 nan 8.230 nan 0.000 0.424 147 D N 3.227 123.476 120.400 -0.252 0.000 2.440 147 D HA 0.527 5.173 4.640 0.009 0.000 0.252 147 D C -0.340 175.905 176.300 -0.092 0.000 1.180 147 D CA -0.172 53.745 54.000 -0.139 0.000 0.894 147 D CB 1.740 42.434 40.800 -0.176 0.000 1.111 147 D HN 0.567 nan 8.370 nan 0.000 0.544 148 G N 2.156 111.019 108.800 0.105 0.000 2.524 148 G HA2 0.451 4.416 3.960 0.009 0.000 0.310 148 G HA3 0.451 4.416 3.960 0.009 0.000 0.310 148 G C -0.643 174.301 174.900 0.073 0.000 1.279 148 G CA -0.883 44.337 45.100 0.200 0.000 0.974 148 G HN 0.348 nan 8.290 nan 0.000 0.484 149 K N 0.437 120.881 120.400 0.073 0.000 2.382 149 K HA 0.231 4.556 4.320 0.009 0.000 0.275 149 K C -0.538 176.078 176.600 0.027 0.000 1.009 149 K CA -0.503 55.812 56.287 0.047 0.000 0.970 149 K CB 0.307 32.828 32.500 0.035 0.000 0.934 149 K HN 0.436 nan 8.250 nan 0.000 0.479 150 Y N 5.332 125.562 120.300 -0.117 0.000 2.465 150 Y HA 0.277 4.832 4.550 0.009 0.000 0.331 150 Y C -1.062 174.814 175.900 -0.039 0.000 1.102 150 Y CA -0.388 57.613 58.100 -0.164 0.000 1.358 150 Y CB 0.275 38.637 38.460 -0.164 0.000 1.213 150 Y HN 0.416 nan 8.280 nan 0.000 0.525 151 L N 10.084 131.022 121.223 -0.474 0.000 2.342 151 L HA 0.435 4.781 4.340 0.009 0.000 0.276 151 L C -2.341 174.126 176.870 -0.671 0.000 0.997 151 L CA -2.168 52.381 54.840 -0.485 0.000 0.838 151 L CB 1.756 43.694 42.059 -0.201 0.000 1.224 151 L HN 0.532 nan 8.230 nan 0.000 0.416 152 P HA 0.141 nan 4.420 nan 0.000 0.274 152 P C -0.551 176.677 177.300 -0.119 0.000 1.237 152 P CA -0.267 62.575 63.100 -0.430 0.000 0.793 152 P CB 1.143 32.703 31.700 -0.232 0.000 0.977 153 T N 2.785 117.345 114.554 0.010 0.000 2.770 153 T HA 0.328 4.684 4.350 0.009 0.000 0.297 153 T C -0.037 174.700 174.700 0.061 0.000 0.997 153 T CA -0.409 61.718 62.100 0.045 0.000 0.949 153 T CB 0.303 69.209 68.868 0.063 0.000 0.941 153 T HN 0.268 nan 8.240 nan 0.000 0.457 154 K N 3.099 123.540 120.400 0.068 0.000 2.340 154 K HA 0.606 4.932 4.320 0.009 0.000 0.244 154 K C -2.375 174.280 176.600 0.093 0.000 0.973 154 K CA -1.981 54.347 56.287 0.069 0.000 0.828 154 K CB 1.144 33.682 32.500 0.064 0.000 1.226 154 K HN 0.310 nan 8.250 nan 0.000 0.437 155 P HA 0.052 nan 4.420 nan 0.000 0.270 155 P C -0.977 176.386 177.300 0.105 0.000 1.227 155 P CA -0.103 62.986 63.100 -0.018 0.000 0.788 155 P CB 0.260 31.929 31.700 -0.051 0.000 0.926 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.533 4.527 0.009 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