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_F 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 4.574 124.380 119.800 0.009 0.000 2.331 3 Q HA 0.649 4.990 4.340 0.001 0.000 0.272 3 Q C -1.300 174.704 176.000 0.007 0.000 1.062 3 Q CA -0.748 55.059 55.803 0.007 0.000 0.806 3 Q CB 2.394 31.136 28.738 0.007 0.000 1.312 3 Q HN 0.716 nan 8.270 nan 0.000 0.431 4 S N 1.027 116.729 115.700 0.004 0.000 2.595 4 S HA 0.632 5.103 4.470 0.001 0.000 0.281 4 S C -0.560 174.040 174.600 0.001 0.000 1.117 4 S CA -0.864 57.337 58.200 0.003 0.000 0.873 4 S CB 2.388 65.590 63.200 0.003 0.000 1.108 4 S HN 0.363 nan 8.310 nan 0.000 0.477 5 Q N 0.940 120.739 119.800 -0.001 0.000 2.214 5 Q HA 0.491 4.832 4.340 0.001 0.000 0.251 5 Q C 0.568 176.565 176.000 -0.005 0.000 0.936 5 Q CA -0.481 55.320 55.803 -0.003 0.000 0.894 5 Q CB 1.734 30.468 28.738 -0.005 0.000 1.252 5 Q HN 0.921 nan 8.270 nan 0.000 0.448 6 I N -2.181 118.387 120.570 -0.005 0.000 4.240 6 I HA 0.350 4.520 4.170 0.001 0.000 0.331 6 I C 0.055 176.168 176.117 -0.006 0.000 1.381 6 I CA -0.253 61.043 61.300 -0.005 0.000 1.136 6 I CB 0.687 38.684 38.000 -0.004 0.000 1.137 6 I HN 0.222 nan 8.210 nan 0.000 0.411 7 N N 2.353 121.049 118.700 -0.006 0.000 2.491 7 N HA 0.271 5.012 4.740 0.001 0.000 0.274 7 N C 0.912 176.418 175.510 -0.008 0.000 1.023 7 N CA -0.785 52.261 53.050 -0.007 0.000 0.902 7 N CB 1.423 39.907 38.487 -0.005 0.000 1.267 7 N HN 0.306 nan 8.380 nan 0.000 0.503 8 R N 2.724 123.218 120.500 -0.010 0.000 2.193 8 R HA -0.038 4.303 4.340 0.001 0.000 0.229 8 R C 0.310 176.604 176.300 -0.011 0.000 1.110 8 R CA 0.922 57.015 56.100 -0.012 0.000 0.988 8 R CB -0.271 30.019 30.300 -0.015 0.000 0.871 8 R HN 0.343 nan 8.270 nan 0.000 0.458 9 N N 1.225 119.920 118.700 -0.008 0.000 2.289 9 N HA -0.088 4.653 4.740 0.001 0.000 0.184 9 N C 1.666 177.173 175.510 -0.005 0.000 1.016 9 N CA 1.044 54.091 53.050 -0.006 0.000 0.872 9 N CB -0.087 38.397 38.487 -0.005 0.000 0.973 9 N HN 0.250 nan 8.380 nan 0.000 0.433 10 I N 1.008 121.574 120.570 -0.005 0.000 2.179 10 I HA -0.172 3.998 4.170 0.001 0.000 0.242 10 I C 2.077 178.192 176.117 -0.004 0.000 1.088 10 I CA 1.112 62.410 61.300 -0.004 0.000 1.357 10 I CB -0.761 37.237 38.000 -0.004 0.000 1.051 10 I HN 0.089 nan 8.210 nan 0.000 0.409 11 R N 0.576 121.072 120.500 -0.007 0.000 2.148 11 R HA 0.047 4.387 4.340 0.001 0.000 0.223 11 R C 2.267 178.562 176.300 -0.009 0.000 1.088 11 R CA 0.610 56.705 56.100 -0.009 0.000 0.985 11 R CB -0.516 29.775 30.300 -0.015 0.000 0.880 11 R HN 0.410 nan 8.270 nan 0.000 0.451 12 L N 0.452 121.670 121.223 -0.009 0.000 2.156 12 L HA -0.137 4.203 4.340 0.001 0.000 0.208 12 L C 1.612 178.482 176.870 -0.000 0.000 1.095 12 L CA 1.041 55.877 54.840 -0.006 0.000 0.770 12 L CB -0.370 41.684 42.059 -0.008 0.000 0.914 12 L HN 0.013 nan 8.230 nan 0.000 0.439 13 D N 0.138 120.537 120.400 -0.000 0.000 2.144 13 D HA -0.155 4.486 4.640 0.001 0.000 0.200 13 D C 2.059 178.362 176.300 0.004 0.000 0.978 13 D CA 0.929 54.930 54.000 0.002 0.000 0.833 13 D CB -0.022 40.778 40.800 0.001 0.000 0.961 13 D HN 0.124 nan 8.370 nan 0.000 0.470 14 L N 0.986 122.211 121.223 0.003 0.000 2.046 14 L HA -0.043 4.297 4.340 0.001 0.000 0.208 14 L C 2.090 178.967 176.870 0.011 0.000 1.077 14 L CA 1.693 56.536 54.840 0.006 0.000 0.747 14 L CB -0.802 41.259 42.059 0.004 0.000 0.896 14 L HN -0.035 nan 8.230 nan 0.000 0.432 15 A N -0.653 122.173 122.820 0.011 0.000 1.940 15 A HA -0.246 4.074 4.320 0.001 0.000 0.219 15 A C 1.985 179.587 177.584 0.030 0.000 1.176 15 A CA 2.007 54.058 52.037 0.023 0.000 0.631 15 A CB -0.867 18.143 19.000 0.016 0.000 0.814 15 A HN 0.566 nan 8.150 nan 0.000 0.446 16 D N 0.023 120.435 120.400 0.020 0.000 2.117 16 D HA -0.049 4.591 4.640 0.001 0.000 0.197 16 D C 2.234 178.544 176.300 0.017 0.000 0.987 16 D CA 1.524 55.536 54.000 0.020 0.000 0.829 16 D CB -0.461 40.347 40.800 0.013 0.000 0.961 16 D HN 0.446 nan 8.370 nan 0.000 0.460 17 A N 0.736 123.563 122.820 0.013 0.000 1.898 17 A HA -0.106 4.214 4.320 0.001 0.000 0.216 17 A C 2.381 179.970 177.584 0.008 0.000 1.181 17 A CA 0.723 52.764 52.037 0.008 0.000 0.620 17 A CB -0.661 18.343 19.000 0.006 0.000 0.819 17 A HN 0.166 nan 8.150 nan 0.000 0.442 18 I N -0.259 120.320 120.570 0.015 0.000 2.179 18 I HA -0.271 3.900 4.170 0.001 0.000 0.242 18 I C 2.325 178.447 176.117 0.009 0.000 1.088 18 I CA 1.211 62.521 61.300 0.017 0.000 1.357 18 I CB -0.276 37.746 38.000 0.037 0.000 1.051 18 I HN 0.300 nan 8.210 nan 0.000 0.409 19 L N -0.307 120.931 121.223 0.026 0.000 2.141 19 L HA -0.204 4.136 4.340 0.001 0.000 0.209 19 L C 2.519 179.384 176.870 -0.009 0.000 1.094 19 L CA 0.749 55.599 54.840 0.018 0.000 0.763 19 L CB -0.466 41.627 42.059 0.056 0.000 0.908 19 L HN 0.289 nan 8.230 nan 0.000 0.437 20 L N -0.660 120.562 121.223 -0.002 0.000 2.056 20 L HA -0.187 4.154 4.340 0.001 0.000 0.207 20 L C 2.742 179.600 176.870 -0.020 0.000 1.078 20 L CA 1.899 56.734 54.840 -0.009 0.000 0.749 20 L CB -0.479 41.578 42.059 -0.003 0.000 0.901 20 L HN 0.176 nan 8.230 nan 0.000 0.433 21 S N -0.763 114.925 115.700 -0.020 0.000 2.368 21 S HA -0.266 4.205 4.470 0.001 0.000 0.224 21 S C 2.221 176.795 174.600 -0.044 0.000 1.029 21 S CA 1.646 59.831 58.200 -0.025 0.000 0.988 21 S CB -0.366 62.823 63.200 -0.018 0.000 0.838 21 S HN 0.547 nan 8.310 nan 0.000 0.462 22 K N 0.627 120.988 120.400 -0.065 0.000 2.032 22 K HA -0.070 4.251 4.320 0.001 0.000 0.209 22 K C 2.193 178.731 176.600 -0.104 0.000 1.048 22 K CA 1.384 57.603 56.287 -0.113 0.000 0.927 22 K CB -0.625 31.760 32.500 -0.193 0.000 0.712 22 K HN 0.408 nan 8.250 nan 0.000 0.441 23 A N 1.303 124.076 122.820 -0.080 0.000 1.933 23 A HA -0.159 4.161 4.320 0.001 0.000 0.218 23 A C 1.895 179.453 177.584 -0.044 0.000 1.175 23 A CA 1.670 53.671 52.037 -0.060 0.000 0.628 23 A CB -0.347 18.630 19.000 -0.038 0.000 0.814 23 A HN 0.348 nan 8.150 nan 0.000 0.444 24 K N -0.262 120.117 120.400 -0.036 0.000 2.147 24 K HA -0.093 4.228 4.320 0.001 0.000 0.205 24 K C 1.620 178.202 176.600 -0.030 0.000 1.049 24 K CA 1.502 57.772 56.287 -0.027 0.000 0.936 24 K CB -0.101 32.386 32.500 -0.021 0.000 0.722 24 K HN 0.407 nan 8.250 nan 0.000 0.446 25 K N 0.509 120.885 120.400 -0.039 0.000 2.426 25 K HA -0.046 4.274 4.320 0.001 0.000 0.193 25 K C -0.232 176.340 176.600 -0.045 0.000 1.028 25 K CA 0.286 56.549 56.287 -0.039 0.000 1.047 25 K CB 0.242 32.717 32.500 -0.041 0.000 0.821 25 K HN 0.021 nan 8.250 nan 0.000 0.513 26 D N 0.854 121.222 120.400 -0.054 0.000 2.699 26 D HA -0.158 4.483 4.640 0.001 0.000 0.239 26 D C -1.200 175.059 176.300 -0.070 0.000 1.136 26 D CA 0.358 54.325 54.000 -0.056 0.000 0.668 26 D CB -0.706 40.072 40.800 -0.037 0.000 1.060 26 D HN -0.079 nan 8.370 nan 0.000 0.429 27 L N 0.486 121.647 121.223 -0.103 0.000 2.375 27 L HA 0.599 4.939 4.340 0.001 0.000 0.268 27 L C 1.047 177.808 176.870 -0.182 0.000 1.058 27 L CA -0.610 54.158 54.840 -0.121 0.000 0.803 27 L CB 1.423 43.404 42.059 -0.130 0.000 1.212 27 L HN 0.295 nan 8.230 nan 0.000 0.451 28 S N -0.027 115.584 115.700 -0.148 0.000 2.651 28 S HA 0.442 4.913 4.470 0.001 0.000 0.291 28 S C 1.013 175.496 174.600 -0.194 0.000 1.141 28 S CA -0.483 57.621 58.200 -0.161 0.000 1.027 28 S CB 0.660 63.839 63.200 -0.035 0.000 1.043 28 S HN 0.320 nan 8.310 nan 0.000 0.530 29 F N 1.106 121.059 119.950 0.006 0.000 2.171 29 F HA 0.022 4.549 4.527 0.001 0.000 0.300 29 F C 2.808 178.614 175.800 0.010 0.000 1.090 29 F CA 1.427 59.430 58.000 0.006 0.000 1.293 29 F CB -1.117 37.885 39.000 0.003 0.000 1.013 29 F HN 0.797 nan 8.300 nan 0.000 0.486 30 A N 0.533 123.456 122.820 0.171 0.000 1.883 30 A HA -0.254 4.066 4.320 0.001 0.000 0.217 30 A C 2.213 179.837 177.584 0.066 0.000 1.186 30 A CA 2.011 54.110 52.037 0.103 0.000 0.624 30 A CB -0.947 18.096 19.000 0.073 0.000 0.822 30 A HN 0.568 nan 8.150 nan 0.000 0.444 31 E N -0.296 119.927 120.200 0.037 0.000 2.152 31 E HA -0.090 4.260 4.350 0.001 0.000 0.192 31 E C 1.854 178.467 176.600 0.022 0.000 0.983 31 E CA 1.020 57.431 56.400 0.018 0.000 0.818 31 E CB -0.426 29.272 29.700 -0.003 0.000 0.758 31 E HN 0.620 nan 8.360 nan 0.000 0.467 32 I N 1.826 122.411 120.570 0.025 0.000 2.226 32 I HA -0.230 3.940 4.170 0.001 0.000 0.245 32 I C 2.640 178.795 176.117 0.064 0.000 1.100 32 I CA 1.298 62.620 61.300 0.037 0.000 1.374 32 I CB -0.234 37.791 38.000 0.042 0.000 1.057 32 I HN 0.228 nan 8.210 nan 0.000 0.413 33 A N -0.422 122.450 122.820 0.086 0.000 2.016 33 A HA -0.146 4.175 4.320 0.001 0.000 0.217 33 A C 0.962 178.582 177.584 0.059 0.000 1.162 33 A CA 0.333 52.420 52.037 0.085 0.000 0.662 33 A CB -0.583 18.477 19.000 0.100 0.000 0.812 33 A HN 0.395 nan 8.150 nan 0.000 0.450 34 D N -0.966 119.462 120.400 0.047 0.000 2.586 34 D HA 0.312 4.952 4.640 0.001 0.000 0.234 34 D C 1.297 177.614 176.300 0.028 0.000 1.132 34 D CA 1.885 55.904 54.000 0.033 0.000 0.860 34 D CB 0.035 40.850 40.800 0.025 0.000 1.159 34 D HN 0.589 nan 8.370 nan 0.000 0.490 35 G N 2.347 111.161 108.800 0.023 0.000 2.195 35 G HA2 -0.336 3.625 3.960 0.001 0.000 0.246 35 G HA3 -0.336 3.625 3.960 0.001 0.000 0.246 35 G C 1.130 176.042 174.900 0.021 0.000 0.984 35 G CA 0.858 45.969 45.100 0.019 0.000 0.633 35 G HN 0.787 nan 8.290 nan 0.000 0.525 36 T N -1.898 112.674 114.554 0.030 0.000 3.067 36 T HA 0.408 4.758 4.350 0.001 0.000 0.257 36 T C 2.549 177.262 174.700 0.022 0.000 1.105 36 T CA 1.766 63.887 62.100 0.034 0.000 1.104 36 T CB 0.129 69.032 68.868 0.058 0.000 0.925 36 T HN 2.225 nan 8.240 nan 0.000 0.498 37 G N 1.124 109.933 108.800 0.015 0.000 2.162 37 G HA2 -0.193 3.767 3.960 0.001 0.000 0.260 37 G HA3 -0.193 3.767 3.960 0.001 0.000 0.260 37 G C -0.109 174.784 174.900 -0.011 0.000 0.976 37 G CA 0.388 45.487 45.100 -0.001 0.000 0.655 37 G HN 0.639 nan 8.290 nan 0.000 0.533 38 L N -0.003 121.228 121.223 0.013 0.000 2.333 38 L HA 0.816 5.156 4.340 0.001 0.000 0.269 38 L C 0.879 177.782 176.870 0.054 0.000 1.010 38 L CA -0.846 54.002 54.840 0.013 0.000 0.818 38 L CB 1.926 44.026 42.059 0.068 0.000 1.306 38 L HN 0.243 nan 8.230 nan 0.000 0.430 39 A N 0.711 123.564 122.820 0.055 0.000 2.462 39 A HA 0.156 4.476 4.320 0.001 0.000 0.243 39 A C 1.167 178.814 177.584 0.105 0.000 1.076 39 A CA -0.100 51.977 52.037 0.066 0.000 0.773 39 A CB 0.207 19.236 19.000 0.048 0.000 1.010 39 A HN 0.968 nan 8.150 nan 0.000 0.493 40 E N 2.570 122.812 120.200 0.070 0.000 2.097 40 E HA -0.240 4.111 4.350 0.001 0.000 0.196 40 E C 1.745 178.365 176.600 0.033 0.000 1.000 40 E CA 1.664 58.104 56.400 0.067 0.000 0.804 40 E CB -0.422 29.314 29.700 0.060 0.000 0.740 40 E HN 0.682 nan 8.360 nan 0.000 0.454 41 A N 0.704 123.537 122.820 0.023 0.000 1.940 41 A HA -0.144 4.177 4.320 0.001 0.000 0.219 41 A C 2.021 179.606 177.584 0.003 0.000 1.176 41 A CA 1.417 53.445 52.037 -0.015 0.000 0.631 41 A CB -0.840 18.156 19.000 -0.008 0.000 0.814 41 A HN 0.467 nan 8.150 nan 0.000 0.446 42 F N 0.362 120.289 119.950 -0.038 0.000 2.128 42 F HA -0.084 4.444 4.527 0.001 0.000 0.295 42 F C 2.229 178.019 175.800 -0.018 0.000 1.100 42 F CA 1.802 59.788 58.000 -0.024 0.000 1.260 42 F CB -0.162 38.829 39.000 -0.016 0.000 1.009 42 F HN 0.018 nan 8.300 nan 0.000 0.476 43 V N -0.158 119.835 119.914 0.131 0.000 2.343 43 V HA -0.306 3.815 4.120 0.001 0.000 0.247 43 V C 2.306 178.370 176.094 -0.051 0.000 1.051 43 V CA 2.383 64.716 62.300 0.056 0.000 1.036 43 V CB -1.223 30.679 31.823 0.132 0.000 0.654 43 V HN 0.415 nan 8.190 nan 0.000 0.451 44 T N 0.500 115.009 114.554 -0.076 0.000 2.708 44 T HA -0.168 4.182 4.350 0.001 0.000 0.266 44 T C 2.094 176.656 174.700 -0.229 0.000 1.037 44 T CA 1.686 63.669 62.100 -0.196 0.000 1.146 44 T CB -0.470 68.150 68.868 -0.413 0.000 0.865 44 T HN 0.575 nan 8.240 nan 0.000 0.435 45 A N 1.414 124.081 122.820 -0.254 0.000 1.940 45 A HA 0.080 4.400 4.320 0.001 0.000 0.219 45 A C 2.620 180.047 177.584 -0.263 0.000 1.176 45 A CA 1.952 53.832 52.037 -0.261 0.000 0.631 45 A CB -1.077 17.756 19.000 -0.278 0.000 0.814 45 A HN 0.520 nan 8.150 nan 0.000 0.446 46 A N -0.048 122.574 122.820 -0.330 0.000 1.877 46 A HA -0.050 4.270 4.320 0.001 0.000 0.216 46 A C 2.138 179.656 177.584 -0.111 0.000 1.186 46 A CA 1.461 53.353 52.037 -0.243 0.000 0.620 46 A CB -0.685 18.171 19.000 -0.240 0.000 0.822 46 A HN 0.487 nan 8.150 nan 0.000 0.443 47 L N -0.643 120.544 121.223 -0.059 0.000 2.043 47 L HA -0.194 4.146 4.340 0.001 0.000 0.212 47 L C 1.888 178.756 176.870 -0.003 0.000 1.075 47 L CA 1.117 55.963 54.840 0.011 0.000 0.752 47 L CB -0.614 41.511 42.059 0.111 0.000 0.891 47 L HN 0.362 nan 8.230 nan 0.000 0.432 48 L N -0.372 120.821 121.223 -0.049 0.000 2.627 48 L HA 0.180 4.520 4.340 0.001 0.000 0.232 48 L C 1.358 178.192 176.870 -0.059 0.000 1.150 48 L CA 0.479 55.288 54.840 -0.050 0.000 0.917 48 L CB -0.390 41.615 42.059 -0.089 0.000 1.104 48 L HN 0.505 nan 8.230 nan 0.000 0.445 49 G N -0.321 108.439 108.800 -0.065 0.000 2.175 49 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 49 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 49 G C 0.756 175.612 174.900 -0.075 0.000 0.982 49 G CA -0.072 44.993 45.100 -0.057 0.000 0.641 49 G HN 0.351 nan 8.290 nan 0.000 0.527 50 Q N -0.634 119.100 119.800 -0.110 0.000 2.217 50 Q HA 0.287 4.627 4.340 0.001 0.000 0.217 50 Q C 0.794 176.705 176.000 -0.148 0.000 0.844 50 Q CA 0.643 56.378 55.803 -0.113 0.000 0.957 50 Q CB 0.874 29.544 28.738 -0.114 0.000 1.127 50 Q HN 0.648 nan 8.270 nan 0.000 0.503 51 Q N -0.622 119.054 119.800 -0.207 0.000 2.626 51 Q HA 0.735 5.075 4.340 0.001 0.000 0.300 51 Q C -1.322 174.587 176.000 -0.152 0.000 0.988 51 Q CA -0.701 54.951 55.803 -0.251 0.000 0.761 51 Q CB 1.967 30.270 28.738 -0.724 0.000 1.494 51 Q HN 0.046 nan 8.270 nan 0.000 0.439 52 A N 1.057 123.858 122.820 -0.032 0.000 2.324 52 A HA 0.743 5.063 4.320 0.001 0.000 0.330 52 A C -0.708 176.953 177.584 0.128 0.000 1.165 52 A CA -0.534 51.525 52.037 0.037 0.000 0.813 52 A CB 0.596 19.634 19.000 0.065 0.000 1.197 52 A HN 0.542 nan 8.150 nan 0.000 0.484 53 L N 2.903 124.183 121.223 0.096 0.000 2.334 53 L HA 0.357 4.697 4.340 0.001 0.000 0.277 53 L C -2.035 174.902 176.870 0.111 0.000 1.075 53 L CA -1.926 53.005 54.840 0.151 0.000 0.804 53 L CB 1.396 43.514 42.059 0.098 0.000 1.174 53 L HN 0.472 nan 8.230 nan 0.000 0.438 54 P HA -0.005 nan 4.420 nan 0.000 0.268 54 P C 0.164 177.493 177.300 0.049 0.000 1.208 54 P CA -0.068 63.069 63.100 0.061 0.000 0.777 54 P CB 0.737 32.462 31.700 0.041 0.000 0.875 55 A N 2.185 125.025 122.820 0.033 0.000 1.917 55 A HA -0.237 4.084 4.320 0.001 0.000 0.219 55 A C 1.746 179.346 177.584 0.026 0.000 1.182 55 A CA 2.043 54.096 52.037 0.027 0.000 0.633 55 A CB -1.232 17.779 19.000 0.019 0.000 0.819 55 A HN 0.503 nan 8.150 nan 0.000 0.448 56 D N -0.169 120.245 120.400 0.024 0.000 2.117 56 D HA -0.009 4.632 4.640 0.001 0.000 0.198 56 D C 2.244 178.561 176.300 0.028 0.000 0.982 56 D CA 1.451 55.464 54.000 0.021 0.000 0.828 56 D CB -0.445 40.364 40.800 0.015 0.000 0.967 56 D HN 0.429 nan 8.370 nan 0.000 0.464 57 A N 1.023 123.866 122.820 0.039 0.000 1.933 57 A HA -0.028 4.293 4.320 0.001 0.000 0.218 57 A C 2.297 179.911 177.584 0.050 0.000 1.175 57 A CA 2.043 54.111 52.037 0.051 0.000 0.628 57 A CB -0.586 18.461 19.000 0.078 0.000 0.814 57 A HN 0.230 nan 8.150 nan 0.000 0.444 58 A N -0.324 122.524 122.820 0.047 0.000 1.898 58 A HA -0.129 4.191 4.320 0.001 0.000 0.216 58 A C 2.244 179.845 177.584 0.028 0.000 1.181 58 A CA 1.407 53.467 52.037 0.039 0.000 0.620 58 A CB -0.438 18.583 19.000 0.034 0.000 0.819 58 A HN 0.526 nan 8.150 nan 0.000 0.442 59 R N -0.607 119.908 120.500 0.025 0.000 2.081 59 R HA -0.041 4.300 4.340 0.001 0.000 0.235 59 R C 2.054 178.365 176.300 0.018 0.000 1.131 59 R CA 1.374 57.485 56.100 0.019 0.000 0.960 59 R CB -0.486 29.823 30.300 0.016 0.000 0.856 59 R HN 0.518 nan 8.270 nan 0.000 0.436 60 L N 0.354 121.590 121.223 0.022 0.000 1.994 60 L HA -0.170 4.171 4.340 0.001 0.000 0.208 60 L C 2.613 179.496 176.870 0.022 0.000 1.071 60 L CA 1.294 56.146 54.840 0.021 0.000 0.745 60 L CB -0.725 41.349 42.059 0.025 0.000 0.892 60 L HN 0.168 nan 8.230 nan 0.000 0.431 61 V N -2.089 117.843 119.914 0.030 0.000 2.515 61 V HA -0.049 4.071 4.120 0.001 0.000 0.250 61 V C 2.260 178.366 176.094 0.020 0.000 1.058 61 V CA 1.775 64.092 62.300 0.029 0.000 1.064 61 V CB -1.361 30.487 31.823 0.042 0.000 0.675 61 V HN 0.386 nan 8.190 nan 0.000 0.461 62 G N -0.046 108.765 108.800 0.018 0.000 2.422 62 G HA2 -0.121 3.839 3.960 0.001 0.000 0.218 62 G HA3 -0.121 3.839 3.960 0.001 0.000 0.218 62 G C 1.730 176.635 174.900 0.008 0.000 1.146 62 G CA 1.152 46.260 45.100 0.013 0.000 0.769 62 G HN 0.905 nan 8.290 nan 0.000 0.547 63 A N 0.908 123.733 122.820 0.008 0.000 1.898 63 A HA 0.043 4.363 4.320 0.001 0.000 0.216 63 A C 2.295 179.880 177.584 0.002 0.000 1.181 63 A CA 1.816 53.856 52.037 0.005 0.000 0.620 63 A CB -0.305 18.699 19.000 0.006 0.000 0.819 63 A HN 0.370 nan 8.150 nan 0.000 0.442 64 K N -0.596 119.806 120.400 0.002 0.000 2.097 64 K HA -0.002 4.319 4.320 0.001 0.000 0.206 64 K C 1.242 177.836 176.600 -0.011 0.000 1.049 64 K CA 1.221 57.506 56.287 -0.004 0.000 0.933 64 K CB -0.244 32.254 32.500 -0.003 0.000 0.717 64 K HN 0.437 nan 8.250 nan 0.000 0.442 65 L N 0.499 121.718 121.223 -0.008 0.000 2.640 65 L HA 0.059 4.400 4.340 0.001 0.000 0.230 65 L C -0.594 176.271 176.870 -0.008 0.000 1.123 65 L CA -0.119 54.714 54.840 -0.013 0.000 0.900 65 L CB 0.176 42.230 42.059 -0.008 0.000 1.146 65 L HN 0.137 nan 8.230 nan 0.000 0.484 66 D N 0.941 121.338 120.400 -0.005 0.000 2.746 66 D HA -0.157 4.484 4.640 0.001 0.000 0.236 66 D C -0.194 176.105 176.300 -0.001 0.000 1.129 66 D CA 0.820 54.818 54.000 -0.003 0.000 0.691 66 D CB -1.185 39.612 40.800 -0.006 0.000 1.077 66 D HN 0.180 nan 8.370 nan 0.000 0.432 67 L N 0.610 121.834 121.223 0.002 0.000 2.395 67 L HA 0.264 4.604 4.340 0.001 0.000 0.269 67 L C 1.308 178.180 176.870 0.004 0.000 1.133 67 L CA -0.770 54.072 54.840 0.003 0.000 0.812 67 L CB 0.630 42.693 42.059 0.006 0.000 1.125 67 L HN 0.032 nan 8.230 nan 0.000 0.452 68 D N 0.551 120.953 120.400 0.003 0.000 2.398 68 D HA 0.008 4.649 4.640 0.001 0.000 0.247 68 D C 0.633 176.936 176.300 0.004 0.000 1.227 68 D CA -0.432 53.570 54.000 0.003 0.000 0.980 68 D CB 0.701 41.503 40.800 0.002 0.000 1.106 68 D HN 0.330 nan 8.370 nan 0.000 0.493 69 E N -0.208 119.995 120.200 0.004 0.000 2.106 69 E HA -0.132 4.218 4.350 0.001 0.000 0.192 69 E C 1.293 177.896 176.600 0.005 0.000 0.984 69 E CA 1.006 57.409 56.400 0.005 0.000 0.806 69 E CB -0.218 29.485 29.700 0.004 0.000 0.750 69 E HN 0.501 nan 8.360 nan 0.000 0.458 70 D N 0.105 120.507 120.400 0.004 0.000 2.178 70 D HA -0.052 4.588 4.640 0.001 0.000 0.202 70 D C 1.976 178.279 176.300 0.005 0.000 0.974 70 D CA 0.781 54.784 54.000 0.004 0.000 0.841 70 D CB -0.146 40.656 40.800 0.003 0.000 0.953 70 D HN -0.013 nan 8.370 nan 0.000 0.478 71 S N 0.223 115.926 115.700 0.005 0.000 2.368 71 S HA -0.060 4.410 4.470 0.001 0.000 0.224 71 S C 2.178 176.783 174.600 0.008 0.000 1.029 71 S CA 0.418 58.622 58.200 0.006 0.000 0.988 71 S CB -0.105 63.099 63.200 0.006 0.000 0.838 71 S HN 0.263 nan 8.310 nan 0.000 0.462 72 I N 1.093 121.669 120.570 0.009 0.000 2.208 72 I HA -0.197 3.974 4.170 0.001 0.000 0.245 72 I C 2.315 178.440 176.117 0.012 0.000 1.097 72 I CA 0.869 62.176 61.300 0.012 0.000 1.363 72 I CB -0.299 37.708 38.000 0.012 0.000 1.051 72 I HN 0.231 nan 8.210 nan 0.000 0.413 73 L N 0.591 121.820 121.223 0.010 0.000 2.046 73 L HA -0.172 4.169 4.340 0.001 0.000 0.208 73 L C 2.277 179.153 176.870 0.009 0.000 1.077 73 L CA 1.788 56.634 54.840 0.010 0.000 0.747 73 L CB -0.471 41.593 42.059 0.008 0.000 0.896 73 L HN 0.131 nan 8.230 nan 0.000 0.432 74 L N -1.271 119.956 121.223 0.007 0.000 2.083 74 L HA -0.237 4.103 4.340 0.001 0.000 0.209 74 L C 2.459 179.332 176.870 0.005 0.000 1.083 74 L CA 1.054 55.897 54.840 0.005 0.000 0.752 74 L CB -0.473 41.588 42.059 0.003 0.000 0.899 74 L HN 0.305 nan 8.230 nan 0.000 0.433 75 L N -0.854 120.373 121.223 0.007 0.000 2.187 75 L HA -0.180 4.160 4.340 0.001 0.000 0.213 75 L C 1.361 178.240 176.870 0.015 0.000 1.100 75 L CA 0.793 55.637 54.840 0.008 0.000 0.765 75 L CB -0.297 41.771 42.059 0.014 0.000 0.904 75 L HN 0.401 nan 8.230 nan 0.000 0.437 79 P HA 0.264 nan 4.420 nan 0.000 0.278 79 P C -0.585 176.706 177.300 -0.015 0.000 1.258 79 P CA -0.625 62.465 63.100 -0.016 0.000 0.811 79 P CB 1.603 33.284 31.700 -0.031 0.000 1.063 80 L N 2.988 124.201 121.223 -0.016 0.000 2.312 80 L HA 0.235 4.576 4.340 0.001 0.000 0.287 80 L C 0.473 177.330 176.870 -0.021 0.000 1.091 80 L CA -0.167 54.663 54.840 -0.016 0.000 0.846 80 L CB -0.874 41.177 42.059 -0.013 0.000 1.219 80 L HN 0.398 nan 8.230 nan 0.000 0.439 81 R N 3.258 123.743 120.500 -0.024 0.000 2.582 81 R HA 0.616 4.957 4.340 0.001 0.000 0.271 81 R C 0.049 176.330 176.300 -0.031 0.000 1.078 81 R CA 0.062 56.143 56.100 -0.032 0.000 1.127 81 R CB 0.958 31.238 30.300 -0.035 0.000 1.038 81 R HN 0.864 nan 8.270 nan 0.000 0.500 82 G N 0.458 109.236 108.800 -0.036 0.000 2.486 82 G HA2 -0.104 3.857 3.960 0.001 0.000 0.220 82 G HA3 -0.104 3.857 3.960 0.001 0.000 0.220 82 G C 0.141 175.022 174.900 -0.032 0.000 1.313 82 G CA -0.465 44.616 45.100 -0.032 0.000 1.187 82 G HN 0.842 nan 8.290 nan 0.000 0.599 83 C N 1.438 120.716 119.300 -0.037 0.000 2.673 83 C HA 0.565 5.025 4.460 0.001 0.000 0.264 83 C C 1.285 176.259 174.990 -0.026 0.000 1.304 83 C CA -0.452 58.545 59.018 -0.036 0.000 1.727 83 C CB -1.246 26.465 27.740 -0.048 0.000 1.932 83 C HN 0.583 nan 8.230 nan 0.000 0.563 84 I N 2.846 123.402 120.570 -0.024 0.000 2.416 84 I HA 0.158 4.328 4.170 0.001 0.000 0.288 84 I C 1.377 177.482 176.117 -0.020 0.000 1.051 84 I CA 0.271 61.559 61.300 -0.021 0.000 1.375 84 I CB 0.758 38.743 38.000 -0.026 0.000 1.407 84 I HN 0.189 nan 8.210 nan 0.000 0.516 85 D N 4.066 124.456 120.400 -0.016 0.000 2.092 85 D HA -0.239 4.401 4.640 0.001 0.000 0.193 85 D C 0.628 176.917 176.300 -0.018 0.000 0.994 85 D CA 1.719 55.710 54.000 -0.015 0.000 0.828 85 D CB 0.244 41.038 40.800 -0.011 0.000 0.963 85 D HN 0.564 nan 8.370 nan 0.000 0.450 86 D N -1.705 118.681 120.400 -0.024 0.000 2.735 86 D HA 0.269 4.910 4.640 0.001 0.000 0.291 86 D C 0.090 176.366 176.300 -0.040 0.000 1.205 86 D CA -0.302 53.682 54.000 -0.026 0.000 0.777 86 D CB -0.180 40.607 40.800 -0.022 0.000 1.234 86 D HN 0.194 nan 8.370 nan 0.000 0.520 87 R N -0.158 120.317 120.500 -0.042 0.000 1.680 87 R HA -0.200 4.140 4.340 0.001 0.000 0.092 87 R C 0.033 176.262 176.300 -0.119 0.000 0.930 87 R CA 1.548 57.616 56.100 -0.053 0.000 1.943 87 R CB -1.093 29.185 30.300 -0.036 0.000 0.490 87 R HN 0.305 nan 8.270 nan 0.000 0.707 88 I N 2.303 122.774 120.570 -0.165 0.000 2.378 88 I HA 0.337 4.508 4.170 0.001 0.000 0.291 88 I C -2.124 173.900 176.117 -0.154 0.000 0.992 88 I CA -3.012 58.093 61.300 -0.326 0.000 1.154 88 I CB 0.858 38.660 38.000 -0.329 0.000 1.315 88 I HN -0.062 nan 8.210 nan 0.000 0.448 89 P HA 0.167 nan 4.420 nan 0.000 0.269 89 P C 0.944 178.294 177.300 0.082 0.000 1.209 89 P CA -0.026 63.090 63.100 0.028 0.000 0.776 89 P CB 0.566 32.323 31.700 0.094 0.000 0.876 90 T N -2.454 112.126 114.554 0.043 0.000 3.044 90 T HA 0.019 4.370 4.350 0.001 0.000 0.255 90 T C 0.511 175.236 174.700 0.042 0.000 1.073 90 T CA 0.179 62.289 62.100 0.017 0.000 1.125 90 T CB -0.567 68.297 68.868 -0.007 0.000 0.908 90 T HN 0.340 nan 8.240 nan 0.000 0.480 91 D N 2.745 123.189 120.400 0.073 0.000 2.390 91 D HA 0.231 4.872 4.640 0.001 0.000 0.249 91 D C -1.546 174.830 176.300 0.127 0.000 1.144 91 D CA -1.991 52.056 54.000 0.079 0.000 0.880 91 D CB 1.429 42.275 40.800 0.078 0.000 1.182 91 D HN -0.038 nan 8.370 nan 0.000 0.451 92 P HA -0.089 nan 4.420 nan 0.000 0.216 92 P C 0.146 177.546 177.300 0.166 0.000 1.150 92 P CA 0.969 64.147 63.100 0.131 0.000 0.837 92 P CB 0.009 31.751 31.700 0.070 0.000 0.786 96 R N 0.591 121.128 120.500 0.060 0.000 2.120 96 R HA -0.041 4.300 4.340 0.001 0.000 0.234 96 R C 1.539 177.656 176.300 -0.305 0.000 1.123 96 R CA 1.782 57.796 56.100 -0.142 0.000 0.975 96 R CB -1.073 29.084 30.300 -0.238 0.000 0.866 96 R HN 0.399 nan 8.270 nan 0.000 0.446 97 F N -0.578 119.355 119.950 -0.028 0.000 2.186 97 F HA -0.177 4.351 4.527 0.001 0.000 0.299 97 F C 2.353 178.111 175.800 -0.070 0.000 1.090 97 F CA 1.009 58.992 58.000 -0.029 0.000 1.307 97 F CB -0.814 38.187 39.000 0.001 0.000 1.019 97 F HN 0.015 nan 8.300 nan 0.000 0.489 98 Y N 1.171 121.400 120.300 -0.118 0.000 2.181 98 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 98 Y C 1.599 177.309 175.900 -0.317 0.000 1.146 98 Y CA 1.199 59.152 58.100 -0.245 0.000 1.164 98 Y CB -0.521 37.706 38.460 -0.388 0.000 0.982 98 Y HN 0.104 nan 8.280 nan 0.000 0.515 102 Q N 0.164 119.743 119.800 -0.368 0.000 2.226 102 Q HA 0.015 4.355 4.340 0.001 0.000 0.204 102 Q C 1.888 177.780 176.000 -0.180 0.000 0.975 102 Q CA 2.024 57.661 55.803 -0.277 0.000 0.866 102 Q CB 0.153 28.727 28.738 -0.273 0.000 0.915 102 Q HN 0.519 nan 8.270 nan 0.000 0.440 103 V N -1.281 118.524 119.914 -0.181 0.000 2.500 103 V HA -0.122 3.998 4.120 0.001 0.000 0.243 103 V C 0.984 176.841 176.094 -0.394 0.000 1.039 103 V CA 1.178 63.305 62.300 -0.288 0.000 1.053 103 V CB -0.255 31.368 31.823 -0.333 0.000 0.695 103 V HN 0.220 nan 8.190 nan 0.000 0.463 104 Y N 0.522 120.779 120.300 -0.072 0.000 2.531 104 Y HA 0.424 4.975 4.550 0.001 0.000 0.249 104 Y C 2.093 177.960 175.900 -0.054 0.000 1.168 104 Y CA 0.036 58.105 58.100 -0.052 0.000 1.226 104 Y CB -0.038 38.397 38.460 -0.041 0.000 1.177 104 Y HN 0.167 nan 8.280 nan 0.000 0.527 105 G N 0.299 109.115 108.800 0.027 0.000 2.459 105 G HA2 -0.324 3.637 3.960 0.001 0.000 0.217 105 G HA3 -0.324 3.637 3.960 0.001 0.000 0.217 105 G C 1.786 176.691 174.900 0.008 0.000 1.183 105 G CA 1.950 47.050 45.100 -0.001 0.000 0.776 105 G HN 0.419 nan 8.290 nan 0.000 0.552 106 T N -1.792 112.763 114.554 0.001 0.000 2.951 106 T HA -0.049 4.301 4.350 0.001 0.000 0.268 106 T C 2.299 177.016 174.700 0.029 0.000 1.073 106 T CA 1.877 63.983 62.100 0.011 0.000 1.134 106 T CB -0.546 68.323 68.868 0.002 0.000 0.884 106 T HN 0.170 nan 8.240 nan 0.000 0.479 107 T N 2.405 116.992 114.554 0.055 0.000 2.777 107 T HA 0.142 4.493 4.350 0.001 0.000 0.266 107 T C 1.877 176.615 174.700 0.064 0.000 1.040 107 T CA 0.952 63.105 62.100 0.088 0.000 1.141 107 T CB -0.478 68.509 68.868 0.197 0.000 0.868 107 T HN 0.287 nan 8.240 nan 0.000 0.444 108 L N 0.790 122.047 121.223 0.056 0.000 2.046 108 L HA -0.114 4.226 4.340 0.001 0.000 0.208 108 L C 2.692 179.531 176.870 -0.051 0.000 1.077 108 L CA 1.404 56.249 54.840 0.009 0.000 0.747 108 L CB -0.476 41.587 42.059 0.007 0.000 0.896 108 L HN 0.222 nan 8.230 nan 0.000 0.432 109 K N 0.415 120.777 120.400 -0.064 0.000 2.009 109 K HA -0.227 4.093 4.320 0.001 0.000 0.210 109 K C 2.140 178.623 176.600 -0.195 0.000 1.049 109 K CA 1.602 57.788 56.287 -0.168 0.000 0.929 109 K CB -0.147 32.324 32.500 -0.047 0.000 0.714 109 K HN 0.263 nan 8.250 nan 0.000 0.440 110 A N 1.224 124.031 122.820 -0.021 0.000 1.902 110 A HA -0.104 4.217 4.320 0.001 0.000 0.217 110 A C 2.142 179.748 177.584 0.037 0.000 1.181 110 A CA 1.336 53.404 52.037 0.051 0.000 0.623 110 A CB -0.555 18.480 19.000 0.059 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 L N -0.722 120.511 121.223 0.017 0.000 2.156 111 L HA -0.090 4.250 4.340 0.001 0.000 0.208 111 L C 2.438 179.344 176.870 0.060 0.000 1.095 111 L CA 0.583 55.443 54.840 0.034 0.000 0.770 111 L CB -0.443 41.637 42.059 0.035 0.000 0.914 111 L HN 0.226 nan 8.230 nan 0.000 0.439 112 V N -0.646 119.276 119.914 0.013 0.000 2.427 112 V HA -0.272 3.848 4.120 0.001 0.000 0.248 112 V C 2.530 178.681 176.094 0.095 0.000 1.051 112 V CA 1.555 63.899 62.300 0.074 0.000 1.048 112 V CB -0.692 31.049 31.823 -0.136 0.000 0.666 112 V HN 0.449 nan 8.190 nan 0.000 0.456 113 H N -0.214 118.922 119.070 0.110 0.000 2.389 113 H HA -0.111 4.445 4.556 0.001 0.000 0.299 113 H C 2.315 177.671 175.328 0.046 0.000 1.081 113 H CA 1.752 57.853 56.048 0.087 0.000 1.345 113 H CB -0.068 29.737 29.762 0.071 0.000 1.393 113 H HN 0.581 nan 8.280 nan 0.000 0.520 114 E N 1.172 121.453 120.200 0.134 0.000 2.072 114 E HA -0.117 4.233 4.350 0.001 0.000 0.191 114 E C 1.705 178.280 176.600 -0.041 0.000 0.985 114 E CA 0.942 57.369 56.400 0.045 0.000 0.801 114 E CB 0.232 29.949 29.700 0.029 0.000 0.750 114 E HN 0.325 nan 8.360 nan 0.000 0.452 115 K N -1.189 119.157 120.400 -0.091 0.000 2.243 115 K HA 0.016 4.336 4.320 0.001 0.000 0.201 115 K C 1.292 177.522 176.600 -0.617 0.000 1.051 115 K CA 0.769 56.843 56.287 -0.355 0.000 0.970 115 K CB 0.230 32.463 32.500 -0.445 0.000 0.755 115 K HN 0.141 nan 8.250 nan 0.000 0.465 116 F N -0.661 119.122 119.950 -0.278 0.000 2.537 116 F HA 0.292 4.820 4.527 0.001 0.000 0.275 116 F C 1.126 176.642 175.800 -0.474 0.000 0.947 116 F CA 0.333 57.962 58.000 -0.619 0.000 1.238 116 F CB 0.749 38.984 39.000 -1.276 0.000 1.071 116 F HN 0.075 nan 8.300 nan 0.000 0.749 117 G N -0.175 108.639 108.800 0.024 0.000 2.325 117 G HA2 0.022 3.982 3.960 0.001 0.000 0.285 117 G HA3 0.022 3.982 3.960 0.001 0.000 0.285 117 G C -1.885 173.265 174.900 0.416 0.000 1.303 117 G CA -0.918 44.314 45.100 0.220 0.000 0.970 117 G HN -0.012 nan 8.290 nan 0.000 0.490 118 D N 0.424 120.991 120.400 0.277 0.000 2.399 118 D HA 0.582 5.222 4.640 0.001 0.000 0.241 118 D C 0.956 177.472 176.300 0.360 0.000 1.133 118 D CA 2.267 56.375 54.000 0.180 0.000 0.890 118 D CB 0.909 41.721 40.800 0.020 0.000 1.201 118 D HN 1.878 nan 8.370 nan 0.000 0.432 119 G N 1.177 110.184 108.800 0.344 0.000 2.250 119 G HA2 0.119 4.079 3.960 0.001 0.000 0.252 119 G HA3 0.119 4.079 3.960 0.001 0.000 0.252 119 G C -0.851 174.200 174.900 0.253 0.000 1.325 119 G CA -0.202 45.029 45.100 0.218 0.000 1.091 119 G HN 0.849 nan 8.290 nan 0.000 0.476 120 I N -2.316 118.326 120.570 0.120 0.000 3.042 120 I HA 0.814 4.985 4.170 0.001 0.000 0.310 120 I C -0.619 175.526 176.117 0.047 0.000 1.117 120 I CA -1.624 59.714 61.300 0.063 0.000 1.003 120 I CB 2.094 40.094 38.000 0.002 0.000 1.228 120 I HN 0.423 nan 8.210 nan 0.000 0.443 121 I N 2.545 123.094 120.570 -0.034 0.000 2.315 121 I HA 0.240 4.410 4.170 0.001 0.000 0.291 121 I C 0.723 176.812 176.117 -0.047 0.000 1.006 121 I CA 0.080 61.338 61.300 -0.070 0.000 1.265 121 I CB 0.949 38.880 38.000 -0.116 0.000 1.387 121 I HN 0.719 nan 8.210 nan 0.000 0.475 122 S N 4.466 120.154 115.700 -0.019 0.000 2.572 122 S HA 0.332 4.803 4.470 0.001 0.000 0.279 122 S C 0.970 175.533 174.600 -0.061 0.000 1.341 122 S CA -0.046 58.139 58.200 -0.024 0.000 1.043 122 S CB 0.775 63.986 63.200 0.018 0.000 0.887 122 S HN 0.740 nan 8.310 nan 0.000 0.516 123 A N 4.828 127.545 122.820 -0.173 0.000 2.423 123 A HA 0.328 4.648 4.320 0.001 0.000 0.246 123 A C 1.103 178.599 177.584 -0.147 0.000 1.278 123 A CA -0.195 51.603 52.037 -0.398 0.000 0.903 123 A CB -0.176 18.586 19.000 -0.398 0.000 0.997 123 A HN 0.748 nan 8.150 nan 0.000 0.510 124 I N -1.143 119.434 120.570 0.012 0.000 3.570 124 I HA 0.090 4.261 4.170 0.001 0.000 0.270 124 I C 0.393 176.587 176.117 0.128 0.000 1.162 124 I CA 0.469 61.808 61.300 0.065 0.000 1.413 124 I CB -0.866 37.147 38.000 0.021 0.000 1.437 124 I HN 0.285 nan 8.210 nan 0.000 0.457 125 N N 2.320 121.083 118.700 0.106 0.000 2.739 125 N HA 0.077 4.818 4.740 0.001 0.000 0.266 125 N C -1.419 174.198 175.510 0.179 0.000 1.168 125 N CA 0.157 53.269 53.050 0.103 0.000 1.055 125 N CB -0.517 38.002 38.487 0.053 0.000 1.393 125 N HN 0.064 nan 8.380 nan 0.000 0.514 126 F N 2.163 122.111 119.950 -0.004 0.000 2.672 126 F HA 0.417 4.945 4.527 0.001 0.000 0.311 126 F C -1.632 174.172 175.800 0.008 0.000 1.113 126 F CA -0.860 57.138 58.000 -0.004 0.000 0.996 126 F CB 1.083 40.079 39.000 -0.006 0.000 1.286 126 F HN 0.262 nan 8.300 nan 0.000 0.441 127 K N 4.720 124.574 120.400 -0.911 0.000 2.512 127 K HA 0.855 5.175 4.320 0.001 0.000 0.263 127 K C -2.194 173.808 176.600 -0.997 0.000 0.966 127 K CA -1.049 54.811 56.287 -0.712 0.000 0.851 127 K CB 2.794 35.111 32.500 -0.305 0.000 1.395 127 K HN 0.712 nan 8.250 nan 0.000 0.440 128 L N -1.696 119.231 121.223 -0.494 0.000 2.359 128 L HA 0.718 5.058 4.340 0.001 0.000 0.256 128 L C -1.554 175.236 176.870 -0.133 0.000 1.026 128 L CA -0.425 54.240 54.840 -0.291 0.000 0.828 128 L CB 2.088 44.078 42.059 -0.115 0.000 1.406 128 L HN 0.906 nan 8.230 nan 0.000 0.413 129 D N -0.138 120.209 120.400 -0.089 0.000 2.609 129 D HA 0.564 5.204 4.640 0.001 0.000 0.239 129 D C -1.552 174.733 176.300 -0.025 0.000 1.229 129 D CA -0.465 53.506 54.000 -0.049 0.000 0.808 129 D CB 2.444 43.217 40.800 -0.045 0.000 1.448 129 D HN 0.492 nan 8.370 nan 0.000 0.433 130 V N 0.901 120.808 119.914 -0.011 0.000 2.487 130 V HA 0.426 4.547 4.120 0.001 0.000 0.298 130 V C -0.285 175.818 176.094 0.016 0.000 1.028 130 V CA -0.712 61.593 62.300 0.009 0.000 0.860 130 V CB 1.625 33.453 31.823 0.008 0.000 0.991 130 V HN 0.422 nan 8.190 nan 0.000 0.427 131 K N 3.245 123.658 120.400 0.022 0.000 2.316 131 K HA 0.538 4.859 4.320 0.001 0.000 0.251 131 K C -0.719 175.898 176.600 0.028 0.000 0.934 131 K CA -0.873 55.427 56.287 0.021 0.000 0.802 131 K CB 2.893 35.401 32.500 0.014 0.000 1.171 131 K HN 0.621 nan 8.250 nan 0.000 0.426 132 K N 1.806 122.222 120.400 0.027 0.000 2.213 132 K HA 0.403 4.724 4.320 0.001 0.000 0.270 132 K C -0.489 176.124 176.600 0.022 0.000 1.002 132 K CA -0.590 55.714 56.287 0.028 0.000 0.868 132 K CB 0.934 33.452 32.500 0.030 0.000 1.093 132 K HN 0.456 nan 8.250 nan 0.000 0.454 133 V N 0.384 120.310 119.914 0.020 0.000 3.078 133 V HA 0.796 4.917 4.120 0.001 0.000 0.311 133 V C -0.312 175.791 176.094 0.014 0.000 1.138 133 V CA -1.218 61.091 62.300 0.015 0.000 1.007 133 V CB 1.318 33.148 31.823 0.012 0.000 1.045 133 V HN 0.887 nan 8.190 nan 0.000 0.432 134 A N 1.264 124.091 122.820 0.012 0.000 2.466 134 A HA 0.376 4.696 4.320 0.001 0.000 0.238 134 A C 0.134 177.724 177.584 0.009 0.000 1.074 134 A CA 0.210 52.253 52.037 0.011 0.000 0.774 134 A CB -0.008 18.997 19.000 0.009 0.000 1.015 134 A HN 1.038 nan 8.150 nan 0.000 0.498 135 D N 1.646 122.052 120.400 0.009 0.000 2.277 135 D HA 0.309 4.949 4.640 0.001 0.000 0.249 135 D C -1.627 174.677 176.300 0.006 0.000 1.134 135 D CA -1.671 52.334 54.000 0.008 0.000 0.863 135 D CB 1.369 42.174 40.800 0.008 0.000 1.143 135 D HN 0.141 nan 8.370 nan 0.000 0.458 136 P HA -0.118 nan 4.420 nan 0.000 0.218 136 P C 0.302 177.604 177.300 0.005 0.000 1.146 136 P CA 1.111 64.214 63.100 0.005 0.000 0.813 136 P CB 0.265 31.967 31.700 0.004 0.000 0.778 137 E N -0.973 119.230 120.200 0.005 0.000 2.489 137 E HA 0.331 4.681 4.350 0.001 0.000 0.193 137 E C 0.661 177.264 176.600 0.006 0.000 1.057 137 E CA 0.096 56.499 56.400 0.005 0.000 0.866 137 E CB -0.053 29.650 29.700 0.005 0.000 0.916 137 E HN 0.150 nan 8.360 nan 0.000 0.500 138 G N 0.010 108.814 108.800 0.006 0.000 2.742 138 G HA2 0.260 4.220 3.960 0.001 0.000 0.686 138 G HA3 0.260 4.220 3.960 0.001 0.000 0.686 138 G C 0.158 175.063 174.900 0.008 0.000 1.220 138 G CA -0.605 44.499 45.100 0.007 0.000 0.783 138 G HN 0.558 nan 8.290 nan 0.000 0.646 139 G N 0.499 109.304 108.800 0.009 0.000 2.584 139 G HA2 0.308 4.268 3.960 0.001 0.000 0.229 139 G HA3 0.308 4.268 3.960 0.001 0.000 0.229 139 G C -0.305 174.602 174.900 0.012 0.000 1.320 139 G CA 0.660 45.766 45.100 0.011 0.000 0.891 139 G HN 1.574 nan 8.290 nan 0.000 0.573 140 E N -0.346 119.863 120.200 0.014 0.000 2.367 140 E HA 0.692 5.042 4.350 0.001 0.000 0.273 140 E C -0.178 176.432 176.600 0.017 0.000 0.903 140 E CA -0.894 55.516 56.400 0.017 0.000 0.764 140 E CB 2.050 31.762 29.700 0.020 0.000 1.252 140 E HN 0.613 nan 8.360 nan 0.000 0.446 141 R N 0.445 120.956 120.500 0.019 0.000 2.795 141 R HA 0.744 5.085 4.340 0.001 0.000 0.275 141 R C -1.211 175.106 176.300 0.028 0.000 0.981 141 R CA -1.071 55.041 56.100 0.019 0.000 0.917 141 R CB 2.029 32.337 30.300 0.014 0.000 1.202 141 R HN 0.485 nan 8.270 nan 0.000 0.469 142 A N 1.662 124.503 122.820 0.036 0.000 2.292 142 A HA 0.560 4.881 4.320 0.001 0.000 0.319 142 A C -0.529 177.084 177.584 0.048 0.000 1.206 142 A CA -0.596 51.473 52.037 0.052 0.000 0.835 142 A CB 1.119 20.171 19.000 0.087 0.000 1.164 142 A HN 0.374 nan 8.150 nan 0.000 0.505 143 V N 4.341 124.280 119.914 0.042 0.000 2.350 143 V HA 0.336 4.456 4.120 0.001 0.000 0.285 143 V C -0.448 175.671 176.094 0.042 0.000 1.014 143 V CA -0.002 62.319 62.300 0.034 0.000 0.831 143 V CB 0.748 32.583 31.823 0.019 0.000 1.000 143 V HN 0.725 nan 8.190 nan 0.000 0.433 144 I N 3.999 124.606 120.570 0.061 0.000 2.355 144 I HA 0.396 4.566 4.170 0.001 0.000 0.288 144 I C 0.173 176.317 176.117 0.044 0.000 0.999 144 I CA 0.003 61.342 61.300 0.066 0.000 1.163 144 I CB 1.868 39.950 38.000 0.137 0.000 1.316 144 I HN 0.467 nan 8.210 nan 0.000 0.454 145 T N 7.479 122.038 114.554 0.008 0.000 2.756 145 T HA 0.519 4.870 4.350 0.001 0.000 0.290 145 T C -0.111 174.566 174.700 -0.038 0.000 0.985 145 T CA -0.464 61.630 62.100 -0.011 0.000 0.955 145 T CB 0.628 69.477 68.868 -0.032 0.000 0.930 145 T HN 0.266 nan 8.240 nan 0.000 0.451 146 L N 3.736 124.966 121.223 0.012 0.000 2.264 146 L HA 0.535 4.875 4.340 0.001 0.000 0.289 146 L C 0.041 176.894 176.870 -0.027 0.000 1.044 146 L CA -0.709 54.158 54.840 0.045 0.000 0.807 146 L CB 0.723 42.938 42.059 0.260 0.000 1.192 146 L HN 0.529 nan 8.230 nan 0.000 0.425 147 D N 3.092 123.330 120.400 -0.271 0.000 2.421 147 D HA 0.525 5.166 4.640 0.001 0.000 0.254 147 D C -0.453 175.788 176.300 -0.098 0.000 1.238 147 D CA -0.165 53.745 54.000 -0.150 0.000 0.919 147 D CB 1.738 42.425 40.800 -0.188 0.000 1.152 147 D HN 0.598 nan 8.370 nan 0.000 0.552 148 G N 2.042 110.903 108.800 0.101 0.000 2.524 148 G HA2 0.455 4.415 3.960 0.001 0.000 0.310 148 G HA3 0.455 4.415 3.960 0.001 0.000 0.310 148 G C -0.683 174.262 174.900 0.074 0.000 1.279 148 G CA -0.863 44.361 45.100 0.208 0.000 0.974 148 G HN 0.320 nan 8.290 nan 0.000 0.484 149 K N 0.411 120.855 120.400 0.073 0.000 2.382 149 K HA 0.231 4.551 4.320 0.001 0.000 0.275 149 K C -0.604 176.012 176.600 0.026 0.000 1.009 149 K CA -0.506 55.810 56.287 0.049 0.000 0.970 149 K CB 0.291 32.813 32.500 0.038 0.000 0.934 149 K HN 0.432 nan 8.250 nan 0.000 0.479 150 Y N 5.401 125.629 120.300 -0.120 0.000 2.436 150 Y HA 0.280 4.831 4.550 0.001 0.000 0.336 150 Y C -1.025 174.854 175.900 -0.035 0.000 1.049 150 Y CA -0.346 57.658 58.100 -0.160 0.000 1.294 150 Y CB 0.256 38.618 38.460 -0.164 0.000 1.179 150 Y HN 0.417 nan 8.280 nan 0.000 0.520 151 L N 9.953 130.867 121.223 -0.516 0.000 2.325 151 L HA 0.474 4.815 4.340 0.001 0.000 0.281 151 L C -2.368 174.045 176.870 -0.762 0.000 1.004 151 L CA -2.198 52.330 54.840 -0.519 0.000 0.823 151 L CB 1.805 43.731 42.059 -0.222 0.000 1.236 151 L HN 0.527 nan 8.230 nan 0.000 0.415 152 P HA 0.148 nan 4.420 nan 0.000 0.278 152 P C -0.588 176.637 177.300 -0.127 0.000 1.238 152 P CA -0.315 62.524 63.100 -0.436 0.000 0.794 152 P CB 1.304 32.886 31.700 -0.196 0.000 0.955 153 T N 3.541 118.095 114.554 0.000 0.000 2.733 153 T HA 0.286 4.637 4.350 0.001 0.000 0.294 153 T C 0.043 174.781 174.700 0.064 0.000 0.956 153 T CA -0.302 61.822 62.100 0.041 0.000 0.987 153 T CB 0.180 69.084 68.868 0.060 0.000 0.920 153 T HN 0.257 nan 8.240 nan 0.000 0.470 154 K N 3.453 123.899 120.400 0.077 0.000 2.328 154 K HA 0.576 4.896 4.320 0.001 0.000 0.246 154 K C -2.351 174.323 176.600 0.124 0.000 0.955 154 K CA -1.995 54.343 56.287 0.086 0.000 0.817 154 K CB 1.137 33.684 32.500 0.079 0.000 1.208 154 K HN 0.320 nan 8.250 nan 0.000 0.432 155 P HA 0.077 nan 4.420 nan 0.000 0.269 155 P C -0.976 176.392 177.300 0.113 0.000 1.217 155 P CA -0.087 63.014 63.100 0.002 0.000 0.783 155 P CB 0.245 31.919 31.700 -0.044 0.000 0.898 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.527 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