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_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 4.348 124.153 119.800 0.009 0.000 2.331 3 Q HA 0.656 4.997 4.340 0.001 0.000 0.272 3 Q C -1.369 174.635 176.000 0.007 0.000 1.062 3 Q CA -0.768 55.039 55.803 0.007 0.000 0.806 3 Q CB 2.369 31.111 28.738 0.007 0.000 1.312 3 Q HN 0.718 nan 8.270 nan 0.000 0.431 4 S N 0.997 116.699 115.700 0.004 0.000 2.595 4 S HA 0.664 5.134 4.470 0.001 0.000 0.281 4 S C -0.609 173.991 174.600 0.000 0.000 1.117 4 S CA -0.852 57.349 58.200 0.003 0.000 0.873 4 S CB 2.449 65.650 63.200 0.003 0.000 1.108 4 S HN 0.372 nan 8.310 nan 0.000 0.477 5 Q N 0.812 120.611 119.800 -0.002 0.000 2.226 5 Q HA 0.516 4.856 4.340 0.001 0.000 0.256 5 Q C 0.509 176.506 176.000 -0.005 0.000 0.962 5 Q CA -0.581 55.219 55.803 -0.004 0.000 0.887 5 Q CB 1.827 30.562 28.738 -0.006 0.000 1.282 5 Q HN 0.922 nan 8.270 nan 0.000 0.449 6 I N -2.443 118.124 120.570 -0.005 0.000 4.240 6 I HA 0.370 4.540 4.170 0.001 0.000 0.331 6 I C 0.044 176.157 176.117 -0.006 0.000 1.381 6 I CA -0.232 61.065 61.300 -0.006 0.000 1.136 6 I CB 0.698 38.696 38.000 -0.004 0.000 1.137 6 I HN 0.216 nan 8.210 nan 0.000 0.411 7 N N 2.432 121.128 118.700 -0.007 0.000 2.491 7 N HA 0.269 5.009 4.740 0.001 0.000 0.274 7 N C 0.850 176.355 175.510 -0.008 0.000 1.023 7 N CA -0.755 52.291 53.050 -0.007 0.000 0.902 7 N CB 1.557 40.041 38.487 -0.005 0.000 1.267 7 N HN 0.310 nan 8.380 nan 0.000 0.503 8 R N 2.712 123.206 120.500 -0.010 0.000 2.241 8 R HA -0.005 4.336 4.340 0.001 0.000 0.224 8 R C 0.223 176.517 176.300 -0.011 0.000 1.101 8 R CA 0.865 56.957 56.100 -0.013 0.000 0.995 8 R CB -0.204 30.086 30.300 -0.015 0.000 0.870 8 R HN 0.331 nan 8.270 nan 0.000 0.463 9 N N 1.314 120.009 118.700 -0.008 0.000 2.223 9 N HA -0.088 4.653 4.740 0.001 0.000 0.185 9 N C 1.658 177.165 175.510 -0.005 0.000 1.016 9 N CA 1.038 54.084 53.050 -0.006 0.000 0.863 9 N CB -0.094 38.390 38.487 -0.005 0.000 0.983 9 N HN 0.234 nan 8.380 nan 0.000 0.429 10 I N 1.054 121.621 120.570 -0.005 0.000 2.179 10 I HA -0.186 3.985 4.170 0.001 0.000 0.242 10 I C 2.086 178.200 176.117 -0.005 0.000 1.088 10 I CA 1.164 62.461 61.300 -0.004 0.000 1.357 10 I CB -0.753 37.245 38.000 -0.004 0.000 1.051 10 I HN 0.100 nan 8.210 nan 0.000 0.409 11 R N 0.496 120.992 120.500 -0.008 0.000 2.153 11 R HA 0.058 4.399 4.340 0.001 0.000 0.218 11 R C 2.282 178.576 176.300 -0.009 0.000 1.072 11 R CA 0.588 56.682 56.100 -0.009 0.000 0.990 11 R CB -0.510 29.781 30.300 -0.016 0.000 0.889 11 R HN 0.403 nan 8.270 nan 0.000 0.452 12 L N 0.532 121.749 121.223 -0.009 0.000 2.093 12 L HA -0.145 4.195 4.340 0.001 0.000 0.208 12 L C 1.604 178.474 176.870 -0.000 0.000 1.085 12 L CA 1.091 55.928 54.840 -0.006 0.000 0.755 12 L CB -0.372 41.682 42.059 -0.008 0.000 0.904 12 L HN 0.018 nan 8.230 nan 0.000 0.435 13 D N 0.063 120.463 120.400 -0.000 0.000 2.183 13 D HA -0.142 4.499 4.640 0.001 0.000 0.203 13 D C 2.077 178.379 176.300 0.004 0.000 0.969 13 D CA 0.839 54.840 54.000 0.002 0.000 0.842 13 D CB 0.003 40.803 40.800 0.001 0.000 0.957 13 D HN 0.128 nan 8.370 nan 0.000 0.484 14 L N 1.114 122.339 121.223 0.003 0.000 2.046 14 L HA -0.085 4.256 4.340 0.001 0.000 0.208 14 L C 2.093 178.970 176.870 0.011 0.000 1.077 14 L CA 1.719 56.562 54.840 0.006 0.000 0.747 14 L CB -0.771 41.290 42.059 0.003 0.000 0.896 14 L HN -0.038 nan 8.230 nan 0.000 0.432 15 A N -0.846 121.981 122.820 0.011 0.000 1.933 15 A HA -0.214 4.107 4.320 0.001 0.000 0.218 15 A C 1.983 179.585 177.584 0.030 0.000 1.175 15 A CA 1.832 53.883 52.037 0.023 0.000 0.628 15 A CB -0.802 18.207 19.000 0.016 0.000 0.814 15 A HN 0.547 nan 8.150 nan 0.000 0.444 16 D N 0.134 120.546 120.400 0.020 0.000 2.144 16 D HA -0.056 4.584 4.640 0.001 0.000 0.199 16 D C 2.213 178.523 176.300 0.016 0.000 0.984 16 D CA 1.500 55.512 54.000 0.020 0.000 0.834 16 D CB -0.408 40.400 40.800 0.013 0.000 0.955 16 D HN 0.438 nan 8.370 nan 0.000 0.465 17 A N 0.695 123.522 122.820 0.012 0.000 1.898 17 A HA -0.103 4.217 4.320 0.001 0.000 0.216 17 A C 2.378 179.967 177.584 0.008 0.000 1.181 17 A CA 0.690 52.732 52.037 0.008 0.000 0.620 17 A CB -0.650 18.354 19.000 0.006 0.000 0.819 17 A HN 0.163 nan 8.150 nan 0.000 0.442 18 I N -0.252 120.327 120.570 0.015 0.000 2.163 18 I HA -0.287 3.883 4.170 0.001 0.000 0.243 18 I C 2.355 178.476 176.117 0.007 0.000 1.085 18 I CA 1.325 62.635 61.300 0.016 0.000 1.347 18 I CB -0.289 37.733 38.000 0.037 0.000 1.044 18 I HN 0.301 nan 8.210 nan 0.000 0.408 19 L N -0.374 120.863 121.223 0.024 0.000 2.093 19 L HA -0.202 4.138 4.340 0.001 0.000 0.208 19 L C 2.507 179.371 176.870 -0.011 0.000 1.085 19 L CA 0.713 55.562 54.840 0.015 0.000 0.755 19 L CB -0.466 41.624 42.059 0.052 0.000 0.904 19 L HN 0.286 nan 8.230 nan 0.000 0.435 20 L N -0.623 120.599 121.223 -0.002 0.000 2.056 20 L HA -0.190 4.151 4.340 0.001 0.000 0.207 20 L C 2.746 179.604 176.870 -0.020 0.000 1.078 20 L CA 1.924 56.758 54.840 -0.009 0.000 0.749 20 L CB -0.508 41.549 42.059 -0.003 0.000 0.901 20 L HN 0.189 nan 8.230 nan 0.000 0.433 21 S N -0.772 114.916 115.700 -0.021 0.000 2.382 21 S HA -0.269 4.201 4.470 0.001 0.000 0.228 21 S C 2.222 176.796 174.600 -0.044 0.000 1.027 21 S CA 1.652 59.837 58.200 -0.026 0.000 0.991 21 S CB -0.375 62.813 63.200 -0.019 0.000 0.823 21 S HN 0.558 nan 8.310 nan 0.000 0.469 22 K N 0.577 120.937 120.400 -0.065 0.000 2.026 22 K HA -0.044 4.276 4.320 0.001 0.000 0.208 22 K C 2.186 178.724 176.600 -0.102 0.000 1.048 22 K CA 1.339 57.558 56.287 -0.113 0.000 0.929 22 K CB -0.602 31.782 32.500 -0.192 0.000 0.713 22 K HN 0.411 nan 8.250 nan 0.000 0.439 23 A N 1.317 124.090 122.820 -0.078 0.000 1.930 23 A HA -0.133 4.188 4.320 0.001 0.000 0.217 23 A C 1.874 179.432 177.584 -0.043 0.000 1.175 23 A CA 1.543 53.544 52.037 -0.060 0.000 0.627 23 A CB -0.314 18.663 19.000 -0.038 0.000 0.815 23 A HN 0.333 nan 8.150 nan 0.000 0.443 24 K N -0.141 120.238 120.400 -0.036 0.000 2.147 24 K HA -0.093 4.227 4.320 0.001 0.000 0.205 24 K C 1.515 178.097 176.600 -0.030 0.000 1.049 24 K CA 1.468 57.739 56.287 -0.027 0.000 0.936 24 K CB -0.097 32.391 32.500 -0.021 0.000 0.722 24 K HN 0.417 nan 8.250 nan 0.000 0.446 25 K N 0.506 120.882 120.400 -0.039 0.000 2.444 25 K HA -0.035 4.285 4.320 0.001 0.000 0.193 25 K C -0.256 176.317 176.600 -0.045 0.000 1.024 25 K CA 0.246 56.510 56.287 -0.039 0.000 1.077 25 K CB 0.262 32.737 32.500 -0.041 0.000 0.833 25 K HN 0.008 nan 8.250 nan 0.000 0.517 26 D N 0.862 121.230 120.400 -0.053 0.000 2.699 26 D HA -0.152 4.489 4.640 0.001 0.000 0.239 26 D C -1.255 175.005 176.300 -0.067 0.000 1.136 26 D CA 0.386 54.354 54.000 -0.054 0.000 0.668 26 D CB -0.710 40.069 40.800 -0.035 0.000 1.060 26 D HN -0.068 nan 8.370 nan 0.000 0.429 27 L N 0.433 121.596 121.223 -0.100 0.000 2.375 27 L HA 0.603 4.944 4.340 0.001 0.000 0.268 27 L C 0.983 177.745 176.870 -0.180 0.000 1.058 27 L CA -0.664 54.105 54.840 -0.118 0.000 0.803 27 L CB 1.498 43.481 42.059 -0.127 0.000 1.212 27 L HN 0.265 nan 8.230 nan 0.000 0.451 28 S N 0.002 115.613 115.700 -0.149 0.000 2.651 28 S HA 0.457 4.927 4.470 0.001 0.000 0.291 28 S C 0.991 175.479 174.600 -0.187 0.000 1.141 28 S CA -0.495 57.609 58.200 -0.160 0.000 1.027 28 S CB 0.629 63.808 63.200 -0.035 0.000 1.043 28 S HN 0.328 nan 8.310 nan 0.000 0.530 29 F N 1.130 121.084 119.950 0.007 0.000 2.171 29 F HA 0.017 4.544 4.527 0.001 0.000 0.300 29 F C 2.791 178.598 175.800 0.011 0.000 1.090 29 F CA 1.414 59.418 58.000 0.007 0.000 1.293 29 F CB -1.068 37.935 39.000 0.005 0.000 1.013 29 F HN 0.792 nan 8.300 nan 0.000 0.486 30 A N 0.497 123.420 122.820 0.172 0.000 1.902 30 A HA -0.242 4.078 4.320 0.001 0.000 0.217 30 A C 2.208 179.833 177.584 0.067 0.000 1.181 30 A CA 1.931 54.030 52.037 0.104 0.000 0.623 30 A CB -0.903 18.142 19.000 0.075 0.000 0.818 30 A HN 0.569 nan 8.150 nan 0.000 0.443 31 E N -0.271 119.953 120.200 0.039 0.000 2.158 31 E HA -0.082 4.269 4.350 0.001 0.000 0.191 31 E C 1.811 178.424 176.600 0.023 0.000 0.982 31 E CA 0.977 57.389 56.400 0.020 0.000 0.823 31 E CB -0.425 29.274 29.700 -0.001 0.000 0.766 31 E HN 0.604 nan 8.360 nan 0.000 0.468 32 I N 1.794 122.379 120.570 0.027 0.000 2.286 32 I HA -0.223 3.948 4.170 0.001 0.000 0.248 32 I C 2.583 178.740 176.117 0.066 0.000 1.115 32 I CA 1.327 62.651 61.300 0.039 0.000 1.392 32 I CB -0.188 37.839 38.000 0.043 0.000 1.065 32 I HN 0.239 nan 8.210 nan 0.000 0.418 33 A N -0.517 122.356 122.820 0.087 0.000 2.072 33 A HA -0.103 4.217 4.320 0.001 0.000 0.216 33 A C 0.914 178.534 177.584 0.061 0.000 1.156 33 A CA 0.136 52.225 52.037 0.087 0.000 0.701 33 A CB -0.523 18.539 19.000 0.104 0.000 0.816 33 A HN 0.385 nan 8.150 nan 0.000 0.458 34 D N -0.920 119.509 120.400 0.048 0.000 2.533 34 D HA 0.319 4.959 4.640 0.001 0.000 0.236 34 D C 1.341 177.658 176.300 0.029 0.000 1.137 34 D CA 1.847 55.867 54.000 0.034 0.000 0.867 34 D CB 0.095 40.911 40.800 0.026 0.000 1.170 34 D HN 0.560 nan 8.370 nan 0.000 0.474 35 G N 2.378 111.192 108.800 0.024 0.000 2.199 35 G HA2 -0.350 3.610 3.960 0.001 0.000 0.254 35 G HA3 -0.350 3.610 3.960 0.001 0.000 0.254 35 G C 1.138 176.052 174.900 0.022 0.000 0.982 35 G CA 0.965 46.077 45.100 0.020 0.000 0.632 35 G HN 0.805 nan 8.290 nan 0.000 0.529 36 T N -2.032 112.541 114.554 0.032 0.000 3.067 36 T HA 0.401 4.752 4.350 0.001 0.000 0.261 36 T C 2.555 177.269 174.700 0.023 0.000 1.110 36 T CA 1.769 63.891 62.100 0.036 0.000 1.113 36 T CB 0.091 68.995 68.868 0.060 0.000 0.917 36 T HN 2.239 nan 8.240 nan 0.000 0.499 37 G N 1.036 109.845 108.800 0.015 0.000 2.179 37 G HA2 -0.185 3.776 3.960 0.001 0.000 0.260 37 G HA3 -0.185 3.776 3.960 0.001 0.000 0.260 37 G C -0.127 174.767 174.900 -0.010 0.000 0.977 37 G CA 0.325 45.425 45.100 -0.001 0.000 0.641 37 G HN 0.645 nan 8.290 nan 0.000 0.533 38 L N 0.008 121.240 121.223 0.014 0.000 2.341 38 L HA 0.822 5.163 4.340 0.001 0.000 0.267 38 L C 0.841 177.743 176.870 0.054 0.000 1.009 38 L CA -0.860 53.989 54.840 0.014 0.000 0.819 38 L CB 1.973 44.074 42.059 0.071 0.000 1.323 38 L HN 0.250 nan 8.230 nan 0.000 0.425 39 A N 0.786 123.636 122.820 0.051 0.000 2.445 39 A HA 0.150 4.470 4.320 0.001 0.000 0.242 39 A C 1.177 178.824 177.584 0.104 0.000 1.075 39 A CA -0.049 52.026 52.037 0.063 0.000 0.777 39 A CB 0.207 19.234 19.000 0.045 0.000 1.013 39 A HN 0.971 nan 8.150 nan 0.000 0.493 40 E N 2.256 122.499 120.200 0.071 0.000 2.118 40 E HA -0.208 4.142 4.350 0.001 0.000 0.195 40 E C 1.704 178.327 176.600 0.038 0.000 0.992 40 E CA 1.549 57.990 56.400 0.069 0.000 0.804 40 E CB -0.369 29.367 29.700 0.061 0.000 0.741 40 E HN 0.669 nan 8.360 nan 0.000 0.458 41 A N 0.735 123.573 122.820 0.030 0.000 1.933 41 A HA -0.113 4.207 4.320 0.001 0.000 0.218 41 A C 1.982 179.574 177.584 0.013 0.000 1.175 41 A CA 1.261 53.292 52.037 -0.009 0.000 0.628 41 A CB -0.786 18.209 19.000 -0.008 0.000 0.814 41 A HN 0.460 nan 8.150 nan 0.000 0.444 42 F N 0.348 120.278 119.950 -0.035 0.000 2.149 42 F HA -0.076 4.451 4.527 0.001 0.000 0.294 42 F C 2.206 177.997 175.800 -0.016 0.000 1.095 42 F CA 1.716 59.703 58.000 -0.021 0.000 1.276 42 F CB -0.164 38.828 39.000 -0.013 0.000 1.023 42 F HN 0.015 nan 8.300 nan 0.000 0.480 43 V N -0.013 119.978 119.914 0.128 0.000 2.332 43 V HA -0.330 3.790 4.120 0.001 0.000 0.248 43 V C 2.323 178.385 176.094 -0.054 0.000 1.055 43 V CA 2.451 64.783 62.300 0.053 0.000 1.038 43 V CB -1.236 30.667 31.823 0.133 0.000 0.651 43 V HN 0.424 nan 8.190 nan 0.000 0.450 44 T N 0.403 114.913 114.554 -0.073 0.000 2.708 44 T HA -0.172 4.178 4.350 0.001 0.000 0.266 44 T C 2.071 176.634 174.700 -0.230 0.000 1.037 44 T CA 1.666 63.651 62.100 -0.193 0.000 1.146 44 T CB -0.469 68.157 68.868 -0.403 0.000 0.865 44 T HN 0.581 nan 8.240 nan 0.000 0.435 45 A N 1.376 124.044 122.820 -0.253 0.000 1.940 45 A HA 0.101 4.421 4.320 0.001 0.000 0.219 45 A C 2.618 180.045 177.584 -0.262 0.000 1.176 45 A CA 1.897 53.780 52.037 -0.258 0.000 0.631 45 A CB -1.043 17.792 19.000 -0.276 0.000 0.814 45 A HN 0.518 nan 8.150 nan 0.000 0.446 46 A N -0.026 122.592 122.820 -0.336 0.000 1.877 46 A HA -0.042 4.279 4.320 0.001 0.000 0.216 46 A C 2.126 179.642 177.584 -0.113 0.000 1.186 46 A CA 1.448 53.336 52.037 -0.249 0.000 0.620 46 A CB -0.660 18.191 19.000 -0.248 0.000 0.822 46 A HN 0.490 nan 8.150 nan 0.000 0.443 47 L N -0.702 120.484 121.223 -0.061 0.000 2.081 47 L HA -0.169 4.171 4.340 0.001 0.000 0.212 47 L C 1.758 178.627 176.870 -0.002 0.000 1.080 47 L CA 0.990 55.835 54.840 0.010 0.000 0.754 47 L CB -0.576 41.550 42.059 0.110 0.000 0.893 47 L HN 0.344 nan 8.230 nan 0.000 0.433 48 L N -0.209 120.985 121.223 -0.048 0.000 2.629 48 L HA 0.214 4.555 4.340 0.001 0.000 0.230 48 L C 1.276 178.112 176.870 -0.057 0.000 1.151 48 L CA 0.393 55.205 54.840 -0.047 0.000 0.924 48 L CB -0.369 41.639 42.059 -0.085 0.000 1.137 48 L HN 0.474 nan 8.230 nan 0.000 0.457 49 G N -0.141 108.621 108.800 -0.064 0.000 2.141 49 G HA2 -0.229 3.731 3.960 0.001 0.000 0.242 49 G HA3 -0.229 3.731 3.960 0.001 0.000 0.242 49 G C 0.703 175.558 174.900 -0.074 0.000 0.982 49 G CA -0.039 45.026 45.100 -0.057 0.000 0.662 49 G HN 0.364 nan 8.290 nan 0.000 0.527 50 Q N -0.852 118.882 119.800 -0.109 0.000 2.189 50 Q HA 0.271 4.612 4.340 0.001 0.000 0.223 50 Q C 0.790 176.703 176.000 -0.145 0.000 0.828 50 Q CA 0.627 56.363 55.803 -0.111 0.000 0.967 50 Q CB 0.906 29.576 28.738 -0.113 0.000 1.139 50 Q HN 0.657 nan 8.270 nan 0.000 0.497 51 Q N -0.571 119.107 119.800 -0.204 0.000 2.565 51 Q HA 0.730 5.070 4.340 0.001 0.000 0.294 51 Q C -1.332 174.578 176.000 -0.151 0.000 1.005 51 Q CA -0.684 54.973 55.803 -0.243 0.000 0.771 51 Q CB 1.986 30.305 28.738 -0.699 0.000 1.486 51 Q HN 0.046 nan 8.270 nan 0.000 0.422 52 A N 1.208 124.010 122.820 -0.030 0.000 2.317 52 A HA 0.710 5.031 4.320 0.001 0.000 0.327 52 A C -0.598 177.062 177.584 0.126 0.000 1.178 52 A CA -0.530 51.529 52.037 0.037 0.000 0.817 52 A CB 0.509 19.547 19.000 0.063 0.000 1.189 52 A HN 0.551 nan 8.150 nan 0.000 0.489 53 L N 3.209 124.488 121.223 0.093 0.000 2.326 53 L HA 0.334 4.674 4.340 0.001 0.000 0.278 53 L C -2.003 174.934 176.870 0.113 0.000 1.092 53 L CA -1.863 53.067 54.840 0.151 0.000 0.810 53 L CB 1.264 43.381 42.059 0.097 0.000 1.153 53 L HN 0.472 nan 8.230 nan 0.000 0.439 54 P HA 0.017 nan 4.420 nan 0.000 0.269 54 P C 0.147 177.478 177.300 0.051 0.000 1.215 54 P CA -0.119 63.020 63.100 0.065 0.000 0.780 54 P CB 0.770 32.497 31.700 0.046 0.000 0.898 55 A N 2.050 124.891 122.820 0.035 0.000 1.908 55 A HA -0.228 4.092 4.320 0.001 0.000 0.218 55 A C 1.750 179.350 177.584 0.027 0.000 1.181 55 A CA 1.993 54.047 52.037 0.028 0.000 0.627 55 A CB -1.225 17.788 19.000 0.020 0.000 0.818 55 A HN 0.488 nan 8.150 nan 0.000 0.445 56 D N -0.138 120.277 120.400 0.025 0.000 2.117 56 D HA -0.018 4.622 4.640 0.001 0.000 0.198 56 D C 2.259 178.577 176.300 0.029 0.000 0.982 56 D CA 1.499 55.512 54.000 0.022 0.000 0.828 56 D CB -0.439 40.371 40.800 0.017 0.000 0.967 56 D HN 0.417 nan 8.370 nan 0.000 0.464 57 A N 0.962 123.806 122.820 0.040 0.000 1.933 57 A HA -0.035 4.286 4.320 0.001 0.000 0.218 57 A C 2.293 179.908 177.584 0.051 0.000 1.175 57 A CA 2.093 54.161 52.037 0.053 0.000 0.628 57 A CB -0.628 18.420 19.000 0.080 0.000 0.814 57 A HN 0.230 nan 8.150 nan 0.000 0.444 58 A N -0.205 122.644 122.820 0.047 0.000 1.902 58 A HA -0.157 4.163 4.320 0.001 0.000 0.217 58 A C 2.244 179.846 177.584 0.029 0.000 1.181 58 A CA 1.484 53.545 52.037 0.039 0.000 0.623 58 A CB -0.471 18.549 19.000 0.035 0.000 0.818 58 A HN 0.534 nan 8.150 nan 0.000 0.443 59 R N -0.654 119.861 120.500 0.025 0.000 2.081 59 R HA -0.072 4.268 4.340 0.001 0.000 0.235 59 R C 2.070 178.382 176.300 0.019 0.000 1.131 59 R CA 1.469 57.581 56.100 0.019 0.000 0.960 59 R CB -0.521 29.789 30.300 0.016 0.000 0.856 59 R HN 0.524 nan 8.270 nan 0.000 0.436 60 L N 0.328 121.565 121.223 0.023 0.000 2.017 60 L HA -0.161 4.179 4.340 0.001 0.000 0.208 60 L C 2.581 179.465 176.870 0.023 0.000 1.073 60 L CA 1.192 56.045 54.840 0.022 0.000 0.745 60 L CB -0.632 41.442 42.059 0.025 0.000 0.894 60 L HN 0.159 nan 8.230 nan 0.000 0.432 61 V N -2.630 117.302 119.914 0.030 0.000 2.548 61 V HA -0.006 4.115 4.120 0.001 0.000 0.249 61 V C 2.261 178.367 176.094 0.020 0.000 1.055 61 V CA 1.640 63.958 62.300 0.029 0.000 1.065 61 V CB -1.367 30.482 31.823 0.043 0.000 0.681 61 V HN 0.369 nan 8.190 nan 0.000 0.462 62 G N 0.004 108.816 108.800 0.019 0.000 2.422 62 G HA2 -0.100 3.861 3.960 0.001 0.000 0.218 62 G HA3 -0.100 3.861 3.960 0.001 0.000 0.218 62 G C 1.705 176.610 174.900 0.008 0.000 1.146 62 G CA 1.119 46.227 45.100 0.013 0.000 0.769 62 G HN 0.878 nan 8.290 nan 0.000 0.547 63 A N 0.910 123.736 122.820 0.009 0.000 1.897 63 A HA 0.067 4.387 4.320 0.001 0.000 0.215 63 A C 2.286 179.872 177.584 0.002 0.000 1.181 63 A CA 1.787 53.827 52.037 0.005 0.000 0.620 63 A CB -0.302 18.702 19.000 0.006 0.000 0.821 63 A HN 0.360 nan 8.150 nan 0.000 0.443 64 K N -0.551 119.850 120.400 0.003 0.000 2.103 64 K HA -0.030 4.290 4.320 0.001 0.000 0.207 64 K C 1.260 177.854 176.600 -0.010 0.000 1.048 64 K CA 1.323 57.608 56.287 -0.003 0.000 0.930 64 K CB -0.265 32.234 32.500 -0.002 0.000 0.716 64 K HN 0.436 nan 8.250 nan 0.000 0.444 65 L N 0.430 121.649 121.223 -0.007 0.000 2.640 65 L HA 0.059 4.399 4.340 0.001 0.000 0.230 65 L C -0.605 176.260 176.870 -0.008 0.000 1.123 65 L CA -0.119 54.714 54.840 -0.012 0.000 0.900 65 L CB 0.162 42.217 42.059 -0.008 0.000 1.146 65 L HN 0.139 nan 8.230 nan 0.000 0.484 66 D N 0.840 121.237 120.400 -0.005 0.000 2.716 66 D HA -0.151 4.489 4.640 0.001 0.000 0.239 66 D C -0.263 176.036 176.300 -0.001 0.000 1.125 66 D CA 0.805 54.803 54.000 -0.003 0.000 0.681 66 D CB -1.219 39.578 40.800 -0.005 0.000 1.070 66 D HN 0.163 nan 8.370 nan 0.000 0.432 67 L N 0.520 121.744 121.223 0.002 0.000 2.399 67 L HA 0.310 4.650 4.340 0.001 0.000 0.266 67 L C 1.264 178.136 176.870 0.004 0.000 1.114 67 L CA -0.869 53.973 54.840 0.003 0.000 0.804 67 L CB 0.640 42.703 42.059 0.006 0.000 1.146 67 L HN 0.033 nan 8.230 nan 0.000 0.451 68 D N 0.269 120.670 120.400 0.003 0.000 2.377 68 D HA 0.002 4.643 4.640 0.001 0.000 0.245 68 D C 0.619 176.922 176.300 0.004 0.000 1.196 68 D CA -0.424 53.578 54.000 0.003 0.000 0.962 68 D CB 0.696 41.498 40.800 0.002 0.000 1.127 68 D HN 0.329 nan 8.370 nan 0.000 0.471 69 E N -0.021 120.181 120.200 0.004 0.000 2.110 69 E HA -0.136 4.214 4.350 0.001 0.000 0.193 69 E C 1.275 177.878 176.600 0.005 0.000 0.988 69 E CA 1.021 57.424 56.400 0.005 0.000 0.804 69 E CB -0.243 29.460 29.700 0.005 0.000 0.745 69 E HN 0.510 nan 8.360 nan 0.000 0.458 70 D N 0.038 120.440 120.400 0.004 0.000 2.178 70 D HA -0.048 4.592 4.640 0.001 0.000 0.202 70 D C 1.951 178.254 176.300 0.005 0.000 0.974 70 D CA 0.785 54.788 54.000 0.004 0.000 0.841 70 D CB -0.124 40.678 40.800 0.003 0.000 0.953 70 D HN -0.015 nan 8.370 nan 0.000 0.478 71 S N 0.066 115.769 115.700 0.005 0.000 2.371 71 S HA -0.034 4.436 4.470 0.001 0.000 0.224 71 S C 2.152 176.757 174.600 0.008 0.000 1.029 71 S CA 0.335 58.538 58.200 0.006 0.000 0.978 71 S CB -0.070 63.133 63.200 0.006 0.000 0.833 71 S HN 0.258 nan 8.310 nan 0.000 0.466 72 I N 1.214 121.790 120.570 0.009 0.000 2.208 72 I HA -0.206 3.964 4.170 0.001 0.000 0.245 72 I C 2.295 178.420 176.117 0.012 0.000 1.097 72 I CA 0.876 62.183 61.300 0.012 0.000 1.363 72 I CB -0.302 37.705 38.000 0.012 0.000 1.051 72 I HN 0.237 nan 8.210 nan 0.000 0.413 73 L N 0.530 121.759 121.223 0.010 0.000 2.056 73 L HA -0.158 4.182 4.340 0.001 0.000 0.207 73 L C 2.240 179.116 176.870 0.009 0.000 1.078 73 L CA 1.780 56.626 54.840 0.010 0.000 0.749 73 L CB -0.416 41.648 42.059 0.008 0.000 0.901 73 L HN 0.135 nan 8.230 nan 0.000 0.433 74 L N -1.343 119.885 121.223 0.007 0.000 2.141 74 L HA -0.194 4.146 4.340 0.001 0.000 0.209 74 L C 2.412 179.284 176.870 0.004 0.000 1.094 74 L CA 0.837 55.679 54.840 0.004 0.000 0.763 74 L CB -0.418 41.642 42.059 0.002 0.000 0.908 74 L HN 0.291 nan 8.230 nan 0.000 0.437 75 L N -0.766 120.461 121.223 0.007 0.000 2.261 75 L HA -0.179 4.161 4.340 0.001 0.000 0.216 75 L C 1.318 178.196 176.870 0.013 0.000 1.114 75 L CA 0.816 55.660 54.840 0.007 0.000 0.777 75 L CB -0.318 41.748 42.059 0.013 0.000 0.910 75 L HN 0.397 nan 8.230 nan 0.000 0.440 79 P HA 0.268 nan 4.420 nan 0.000 0.278 79 P C -0.578 176.713 177.300 -0.015 0.000 1.258 79 P CA -0.628 62.462 63.100 -0.017 0.000 0.811 79 P CB 1.589 33.270 31.700 -0.031 0.000 1.063 80 L N 2.856 124.069 121.223 -0.016 0.000 2.334 80 L HA 0.246 4.587 4.340 0.001 0.000 0.286 80 L C 0.466 177.323 176.870 -0.022 0.000 1.108 80 L CA -0.187 54.643 54.840 -0.016 0.000 0.875 80 L CB -0.868 41.183 42.059 -0.013 0.000 1.246 80 L HN 0.404 nan 8.230 nan 0.000 0.439 81 R N 3.077 123.562 120.500 -0.025 0.000 2.615 81 R HA 0.630 4.971 4.340 0.001 0.000 0.270 81 R C 0.009 176.290 176.300 -0.032 0.000 1.081 81 R CA 0.081 56.160 56.100 -0.033 0.000 1.154 81 R CB 0.946 31.224 30.300 -0.036 0.000 1.063 81 R HN 0.859 nan 8.270 nan 0.000 0.519 82 G N 0.171 108.949 108.800 -0.037 0.000 2.588 82 G HA2 -0.103 3.857 3.960 0.001 0.000 0.239 82 G HA3 -0.103 3.857 3.960 0.001 0.000 0.239 82 G C 0.107 174.988 174.900 -0.032 0.000 1.275 82 G CA -0.466 44.614 45.100 -0.033 0.000 1.181 82 G HN 0.839 nan 8.290 nan 0.000 0.595 83 C N 1.499 120.777 119.300 -0.036 0.000 2.673 83 C HA 0.591 5.051 4.460 0.001 0.000 0.264 83 C C 1.244 176.219 174.990 -0.025 0.000 1.304 83 C CA -0.503 58.494 59.018 -0.034 0.000 1.727 83 C CB -1.277 26.435 27.740 -0.047 0.000 1.932 83 C HN 0.588 nan 8.230 nan 0.000 0.563 84 I N 2.829 123.385 120.570 -0.023 0.000 2.371 84 I HA 0.168 4.339 4.170 0.001 0.000 0.290 84 I C 1.380 177.485 176.117 -0.019 0.000 1.028 84 I CA 0.231 61.519 61.300 -0.019 0.000 1.345 84 I CB 0.777 38.763 38.000 -0.023 0.000 1.407 84 I HN 0.164 nan 8.210 nan 0.000 0.501 85 D N 4.025 124.416 120.400 -0.015 0.000 2.106 85 D HA -0.238 4.403 4.640 0.001 0.000 0.191 85 D C 0.615 176.905 176.300 -0.018 0.000 0.997 85 D CA 1.752 55.743 54.000 -0.014 0.000 0.834 85 D CB 0.237 41.031 40.800 -0.010 0.000 0.956 85 D HN 0.546 nan 8.370 nan 0.000 0.448 86 D N -1.640 118.746 120.400 -0.024 0.000 2.621 86 D HA 0.264 4.905 4.640 0.001 0.000 0.274 86 D C 0.127 176.404 176.300 -0.040 0.000 1.215 86 D CA -0.295 53.689 54.000 -0.026 0.000 0.810 86 D CB -0.138 40.649 40.800 -0.022 0.000 1.248 86 D HN 0.183 nan 8.370 nan 0.000 0.517 87 R N -0.100 120.376 120.500 -0.041 0.000 1.706 87 R HA -0.211 4.129 4.340 0.001 0.000 0.091 87 R C 0.114 176.345 176.300 -0.115 0.000 0.932 87 R CA 1.531 57.600 56.100 -0.052 0.000 1.944 87 R CB -1.108 29.170 30.300 -0.036 0.000 0.506 87 R HN 0.314 nan 8.270 nan 0.000 0.707 88 I N 2.410 122.886 120.570 -0.158 0.000 2.404 88 I HA 0.347 4.517 4.170 0.001 0.000 0.293 88 I C -2.088 173.942 176.117 -0.146 0.000 0.992 88 I CA -2.979 58.132 61.300 -0.315 0.000 1.149 88 I CB 0.866 38.665 38.000 -0.335 0.000 1.315 88 I HN -0.043 nan 8.210 nan 0.000 0.446 89 P HA 0.212 nan 4.420 nan 0.000 0.271 89 P C 0.835 178.184 177.300 0.081 0.000 1.218 89 P CA -0.104 63.016 63.100 0.033 0.000 0.780 89 P CB 0.560 32.318 31.700 0.098 0.000 0.901 90 T N -2.733 111.846 114.554 0.041 0.000 3.040 90 T HA 0.031 4.381 4.350 0.001 0.000 0.252 90 T C 0.494 175.216 174.700 0.038 0.000 1.064 90 T CA 0.166 62.273 62.100 0.013 0.000 1.110 90 T CB -0.551 68.311 68.868 -0.009 0.000 0.921 90 T HN 0.332 nan 8.240 nan 0.000 0.480 91 D N 2.699 123.142 120.400 0.071 0.000 2.390 91 D HA 0.243 4.884 4.640 0.001 0.000 0.249 91 D C -1.538 174.837 176.300 0.125 0.000 1.144 91 D CA -2.036 52.011 54.000 0.077 0.000 0.880 91 D CB 1.448 42.294 40.800 0.077 0.000 1.182 91 D HN -0.051 nan 8.370 nan 0.000 0.451 92 P HA -0.104 nan 4.420 nan 0.000 0.216 92 P C 0.154 177.554 177.300 0.166 0.000 1.153 92 P CA 1.032 64.208 63.100 0.127 0.000 0.858 92 P CB -0.027 31.715 31.700 0.070 0.000 0.789 96 R N 0.634 121.175 120.500 0.069 0.000 2.120 96 R HA -0.044 4.296 4.340 0.001 0.000 0.234 96 R C 1.548 177.672 176.300 -0.293 0.000 1.123 96 R CA 1.755 57.770 56.100 -0.142 0.000 0.975 96 R CB -1.070 29.086 30.300 -0.239 0.000 0.866 96 R HN 0.398 nan 8.270 nan 0.000 0.446 97 F N -0.465 119.469 119.950 -0.027 0.000 2.186 97 F HA -0.188 4.340 4.527 0.000 0.000 0.299 97 F C 2.362 178.116 175.800 -0.076 0.000 1.090 97 F CA 1.041 59.023 58.000 -0.031 0.000 1.307 97 F CB -0.856 38.145 39.000 0.002 0.000 1.019 97 F HN 0.017 nan 8.300 nan 0.000 0.489 98 Y N 1.203 121.440 120.300 -0.105 0.000 2.224 98 Y HA -0.151 4.399 4.550 0.000 0.000 0.289 98 Y C 1.580 177.286 175.900 -0.322 0.000 1.146 98 Y CA 1.233 59.187 58.100 -0.243 0.000 1.182 98 Y CB -0.521 37.715 38.460 -0.374 0.000 0.983 98 Y HN 0.123 nan 8.280 nan 0.000 0.524 102 Q N 0.169 119.739 119.800 -0.383 0.000 2.170 102 Q HA 0.011 4.351 4.340 0.001 0.000 0.203 102 Q C 1.899 177.784 176.000 -0.192 0.000 0.976 102 Q CA 2.084 57.713 55.803 -0.289 0.000 0.858 102 Q CB 0.132 28.702 28.738 -0.281 0.000 0.907 102 Q HN 0.513 nan 8.270 nan 0.000 0.433 103 V N -1.262 118.532 119.914 -0.200 0.000 2.599 103 V HA -0.120 4.001 4.120 0.001 0.000 0.245 103 V C 0.896 176.736 176.094 -0.423 0.000 1.046 103 V CA 1.148 63.259 62.300 -0.315 0.000 1.065 103 V CB -0.218 31.375 31.823 -0.384 0.000 0.703 103 V HN 0.228 nan 8.190 nan 0.000 0.464 104 Y N 0.331 120.586 120.300 -0.074 0.000 2.612 104 Y HA 0.433 4.984 4.550 0.001 0.000 0.250 104 Y C 2.042 177.909 175.900 -0.055 0.000 1.175 104 Y CA 0.042 58.110 58.100 -0.053 0.000 1.205 104 Y CB 0.056 38.490 38.460 -0.042 0.000 1.201 104 Y HN 0.156 nan 8.280 nan 0.000 0.532 105 G N 0.227 109.043 108.800 0.028 0.000 2.421 105 G HA2 -0.300 3.660 3.960 0.001 0.000 0.216 105 G HA3 -0.300 3.660 3.960 0.001 0.000 0.216 105 G C 1.792 176.697 174.900 0.007 0.000 1.171 105 G CA 1.854 46.954 45.100 0.000 0.000 0.775 105 G HN 0.417 nan 8.290 nan 0.000 0.543 106 T N -1.582 112.972 114.554 0.001 0.000 2.867 106 T HA -0.078 4.272 4.350 0.001 0.000 0.268 106 T C 2.307 177.024 174.700 0.028 0.000 1.057 106 T CA 1.948 64.054 62.100 0.010 0.000 1.136 106 T CB -0.643 68.226 68.868 0.003 0.000 0.874 106 T HN 0.164 nan 8.240 nan 0.000 0.466 107 T N 2.344 116.933 114.554 0.058 0.000 2.777 107 T HA 0.131 4.482 4.350 0.001 0.000 0.266 107 T C 1.899 176.634 174.700 0.059 0.000 1.040 107 T CA 1.025 63.179 62.100 0.089 0.000 1.141 107 T CB -0.514 68.477 68.868 0.204 0.000 0.868 107 T HN 0.274 nan 8.240 nan 0.000 0.444 108 L N 0.824 122.078 121.223 0.053 0.000 2.042 108 L HA -0.149 4.191 4.340 0.001 0.000 0.210 108 L C 2.697 179.534 176.870 -0.055 0.000 1.076 108 L CA 1.497 56.340 54.840 0.005 0.000 0.749 108 L CB -0.471 41.590 42.059 0.004 0.000 0.893 108 L HN 0.234 nan 8.230 nan 0.000 0.432 109 K N 0.288 120.645 120.400 -0.071 0.000 2.009 109 K HA -0.239 4.081 4.320 0.001 0.000 0.210 109 K C 2.114 178.583 176.600 -0.218 0.000 1.049 109 K CA 1.644 57.822 56.287 -0.181 0.000 0.929 109 K CB -0.163 32.298 32.500 -0.066 0.000 0.714 109 K HN 0.276 nan 8.250 nan 0.000 0.440 110 A N 1.160 123.960 122.820 -0.034 0.000 1.902 110 A HA -0.102 4.218 4.320 0.001 0.000 0.217 110 A C 2.134 179.737 177.584 0.032 0.000 1.181 110 A CA 1.339 53.400 52.037 0.040 0.000 0.623 110 A CB -0.519 18.513 19.000 0.054 0.000 0.818 110 A HN 0.350 nan 8.150 nan 0.000 0.443 111 L N -0.784 120.446 121.223 0.013 0.000 2.179 111 L HA -0.082 4.258 4.340 0.001 0.000 0.208 111 L C 2.449 179.356 176.870 0.062 0.000 1.096 111 L CA 0.516 55.376 54.840 0.033 0.000 0.779 111 L CB -0.448 41.631 42.059 0.033 0.000 0.922 111 L HN 0.221 nan 8.230 nan 0.000 0.443 112 V N -0.484 119.438 119.914 0.014 0.000 2.343 112 V HA -0.298 3.822 4.120 0.001 0.000 0.247 112 V C 2.563 178.724 176.094 0.111 0.000 1.051 112 V CA 1.676 64.021 62.300 0.075 0.000 1.036 112 V CB -0.717 31.021 31.823 -0.140 0.000 0.654 112 V HN 0.453 nan 8.190 nan 0.000 0.451 113 H N -0.231 118.907 119.070 0.112 0.000 2.389 113 H HA -0.136 4.421 4.556 0.000 0.000 0.299 113 H C 2.324 177.682 175.328 0.050 0.000 1.081 113 H CA 1.818 57.920 56.048 0.090 0.000 1.345 113 H CB -0.128 29.678 29.762 0.074 0.000 1.393 113 H HN 0.583 nan 8.280 nan 0.000 0.520 114 E N 1.076 121.359 120.200 0.138 0.000 2.106 114 E HA -0.113 4.237 4.350 0.001 0.000 0.192 114 E C 1.704 178.286 176.600 -0.031 0.000 0.984 114 E CA 0.910 57.339 56.400 0.049 0.000 0.806 114 E CB 0.245 29.964 29.700 0.031 0.000 0.750 114 E HN 0.345 nan 8.360 nan 0.000 0.458 115 K N -1.188 119.167 120.400 -0.076 0.000 2.211 115 K HA 0.030 4.350 4.320 0.001 0.000 0.201 115 K C 1.365 177.610 176.600 -0.592 0.000 1.052 115 K CA 0.737 56.824 56.287 -0.335 0.000 0.973 115 K CB 0.227 32.476 32.500 -0.419 0.000 0.766 115 K HN 0.121 nan 8.250 nan 0.000 0.466 116 F N -0.471 119.316 119.950 -0.273 0.000 2.532 116 F HA 0.290 4.818 4.527 0.001 0.000 0.278 116 F C 1.140 176.670 175.800 -0.449 0.000 0.975 116 F CA 0.385 58.021 58.000 -0.606 0.000 1.292 116 F CB 0.776 39.040 39.000 -1.226 0.000 1.112 116 F HN 0.082 nan 8.300 nan 0.000 0.703 117 G N -0.242 108.589 108.800 0.052 0.000 2.346 117 G HA2 0.043 4.003 3.960 0.001 0.000 0.294 117 G HA3 0.043 4.003 3.960 0.001 0.000 0.294 117 G C -1.955 173.193 174.900 0.413 0.000 1.294 117 G CA -0.965 44.277 45.100 0.236 0.000 0.962 117 G HN -0.027 nan 8.290 nan 0.000 0.508 118 D N 0.286 120.847 120.400 0.269 0.000 2.382 118 D HA 0.597 5.237 4.640 0.001 0.000 0.245 118 D C 0.917 177.418 176.300 0.335 0.000 1.120 118 D CA 2.190 56.283 54.000 0.154 0.000 0.890 118 D CB 0.941 41.743 40.800 0.004 0.000 1.201 118 D HN 1.848 nan 8.370 nan 0.000 0.433 119 G N 1.284 110.280 108.800 0.327 0.000 2.250 119 G HA2 0.143 4.104 3.960 0.001 0.000 0.252 119 G HA3 0.143 4.104 3.960 0.001 0.000 0.252 119 G C -0.913 174.138 174.900 0.252 0.000 1.325 119 G CA -0.220 45.004 45.100 0.206 0.000 1.091 119 G HN 0.843 nan 8.290 nan 0.000 0.476 120 I N -2.299 118.341 120.570 0.117 0.000 3.042 120 I HA 0.814 4.984 4.170 0.001 0.000 0.310 120 I C -0.604 175.539 176.117 0.043 0.000 1.117 120 I CA -1.606 59.731 61.300 0.063 0.000 1.003 120 I CB 2.105 40.107 38.000 0.004 0.000 1.228 120 I HN 0.416 nan 8.210 nan 0.000 0.443 121 I N 2.600 123.152 120.570 -0.030 0.000 2.315 121 I HA 0.233 4.403 4.170 0.001 0.000 0.291 121 I C 0.721 176.815 176.117 -0.039 0.000 1.006 121 I CA 0.085 61.346 61.300 -0.065 0.000 1.265 121 I CB 1.031 38.962 38.000 -0.115 0.000 1.387 121 I HN 0.721 nan 8.210 nan 0.000 0.475 122 S N 4.459 120.152 115.700 -0.011 0.000 2.560 122 S HA 0.318 4.788 4.470 0.001 0.000 0.284 122 S C 0.951 175.524 174.600 -0.045 0.000 1.327 122 S CA -0.049 58.142 58.200 -0.014 0.000 1.055 122 S CB 0.749 63.964 63.200 0.025 0.000 0.868 122 S HN 0.742 nan 8.310 nan 0.000 0.506 123 A N 4.828 127.546 122.820 -0.170 0.000 2.423 123 A HA 0.333 4.654 4.320 0.001 0.000 0.246 123 A C 1.074 178.548 177.584 -0.183 0.000 1.278 123 A CA -0.206 51.577 52.037 -0.424 0.000 0.903 123 A CB -0.138 18.620 19.000 -0.403 0.000 0.997 123 A HN 0.737 nan 8.150 nan 0.000 0.510 124 I N -1.121 119.449 120.570 0.001 0.000 3.570 124 I HA 0.100 4.271 4.170 0.001 0.000 0.270 124 I C 0.349 176.541 176.117 0.126 0.000 1.162 124 I CA 0.493 61.828 61.300 0.058 0.000 1.413 124 I CB -0.812 37.198 38.000 0.018 0.000 1.437 124 I HN 0.283 nan 8.210 nan 0.000 0.457 125 N N 2.244 121.008 118.700 0.108 0.000 2.739 125 N HA 0.101 4.842 4.740 0.001 0.000 0.266 125 N C -1.458 174.163 175.510 0.186 0.000 1.168 125 N CA 0.114 53.229 53.050 0.107 0.000 1.055 125 N CB -0.412 38.108 38.487 0.056 0.000 1.393 125 N HN 0.047 nan 8.380 nan 0.000 0.514 126 F N 2.238 122.186 119.950 -0.003 0.000 2.650 126 F HA 0.416 4.944 4.527 0.001 0.000 0.310 126 F C -1.636 174.169 175.800 0.008 0.000 1.112 126 F CA -0.856 57.142 58.000 -0.003 0.000 0.986 126 F CB 1.091 40.088 39.000 -0.005 0.000 1.285 126 F HN 0.269 nan 8.300 nan 0.000 0.440 127 K N 5.513 125.365 120.400 -0.912 0.000 2.512 127 K HA 0.835 5.156 4.320 0.001 0.000 0.263 127 K C -2.353 173.659 176.600 -0.979 0.000 0.966 127 K CA -1.067 54.804 56.287 -0.694 0.000 0.851 127 K CB 3.035 35.350 32.500 -0.308 0.000 1.395 127 K HN 0.832 nan 8.250 nan 0.000 0.440 128 L N 0.531 121.456 121.223 -0.495 0.000 2.376 128 L HA 0.651 4.992 4.340 0.001 0.000 0.258 128 L C -2.054 174.736 176.870 -0.133 0.000 1.013 128 L CA -0.143 54.520 54.840 -0.294 0.000 0.822 128 L CB 2.304 44.303 42.059 -0.100 0.000 1.388 128 L HN 1.003 nan 8.230 nan 0.000 0.413 129 D N 1.900 122.246 120.400 -0.090 0.000 2.609 129 D HA 0.421 5.061 4.640 0.001 0.000 0.239 129 D C -1.679 174.606 176.300 -0.024 0.000 1.229 129 D CA -0.429 53.541 54.000 -0.049 0.000 0.808 129 D CB 2.356 43.128 40.800 -0.046 0.000 1.448 129 D HN 0.432 nan 8.370 nan 0.000 0.433 130 V N 1.126 121.034 119.914 -0.010 0.000 2.444 130 V HA 0.403 4.524 4.120 0.001 0.000 0.294 130 V C -0.201 175.903 176.094 0.017 0.000 1.022 130 V CA -0.698 61.609 62.300 0.011 0.000 0.850 130 V CB 1.510 33.339 31.823 0.011 0.000 0.992 130 V HN 0.409 nan 8.190 nan 0.000 0.426 131 K N 3.292 123.706 120.400 0.022 0.000 2.259 131 K HA 0.539 4.860 4.320 0.001 0.000 0.249 131 K C -0.628 175.989 176.600 0.028 0.000 0.942 131 K CA -0.866 55.434 56.287 0.021 0.000 0.816 131 K CB 2.813 35.322 32.500 0.014 0.000 1.155 131 K HN 0.602 nan 8.250 nan 0.000 0.428 132 K N 1.772 122.189 120.400 0.027 0.000 2.213 132 K HA 0.396 4.717 4.320 0.001 0.000 0.270 132 K C -0.496 176.117 176.600 0.021 0.000 1.002 132 K CA -0.581 55.723 56.287 0.028 0.000 0.868 132 K CB 0.908 33.426 32.500 0.030 0.000 1.093 132 K HN 0.448 nan 8.250 nan 0.000 0.454 133 V N 0.296 120.221 119.914 0.020 0.000 3.130 133 V HA 0.788 4.909 4.120 0.001 0.000 0.310 133 V C -0.305 175.797 176.094 0.014 0.000 1.158 133 V CA -1.254 61.054 62.300 0.015 0.000 1.029 133 V CB 1.292 33.123 31.823 0.012 0.000 1.057 133 V HN 0.885 nan 8.190 nan 0.000 0.436 134 A N 1.137 123.964 122.820 0.012 0.000 2.425 134 A HA 0.394 4.714 4.320 0.001 0.000 0.242 134 A C 0.108 177.698 177.584 0.009 0.000 1.077 134 A CA 0.166 52.209 52.037 0.010 0.000 0.781 134 A CB 0.029 19.034 19.000 0.009 0.000 1.020 134 A HN 1.034 nan 8.150 nan 0.000 0.494 135 D N 1.535 121.940 120.400 0.009 0.000 2.249 135 D HA 0.310 4.951 4.640 0.001 0.000 0.246 135 D C -1.594 174.710 176.300 0.006 0.000 1.114 135 D CA -1.663 52.341 54.000 0.007 0.000 0.854 135 D CB 1.389 42.194 40.800 0.007 0.000 1.132 135 D HN 0.137 nan 8.370 nan 0.000 0.461 136 P HA -0.115 nan 4.420 nan 0.000 0.218 136 P C 0.410 177.713 177.300 0.004 0.000 1.146 136 P CA 1.098 64.200 63.100 0.004 0.000 0.813 136 P CB 0.267 31.969 31.700 0.003 0.000 0.778 137 E N -0.881 119.321 120.200 0.005 0.000 2.489 137 E HA 0.317 4.668 4.350 0.001 0.000 0.193 137 E C 0.716 177.319 176.600 0.005 0.000 1.057 137 E CA 0.195 56.597 56.400 0.005 0.000 0.866 137 E CB -0.087 29.616 29.700 0.005 0.000 0.916 137 E HN 0.176 nan 8.360 nan 0.000 0.500 138 G N -0.072 108.731 108.800 0.006 0.000 2.592 138 G HA2 0.272 4.233 3.960 0.001 0.000 0.685 138 G HA3 0.272 4.233 3.960 0.001 0.000 0.685 138 G C 0.120 175.024 174.900 0.008 0.000 1.278 138 G CA -0.598 44.506 45.100 0.007 0.000 0.822 138 G HN 0.535 nan 8.290 nan 0.000 0.652 139 G N 0.377 109.182 108.800 0.009 0.000 2.568 139 G HA2 0.327 4.287 3.960 0.001 0.000 0.222 139 G HA3 0.327 4.287 3.960 0.001 0.000 0.222 139 G C -0.337 174.570 174.900 0.012 0.000 1.321 139 G CA 0.655 45.762 45.100 0.011 0.000 0.893 139 G HN 1.605 nan 8.290 nan 0.000 0.569 140 E N -0.345 119.863 120.200 0.014 0.000 2.367 140 E HA 0.676 5.026 4.350 0.001 0.000 0.273 140 E C -0.230 176.381 176.600 0.017 0.000 0.903 140 E CA -0.876 55.533 56.400 0.016 0.000 0.764 140 E CB 2.122 31.834 29.700 0.020 0.000 1.252 140 E HN 0.610 nan 8.360 nan 0.000 0.446 141 R N 0.561 121.072 120.500 0.018 0.000 2.807 141 R HA 0.753 5.094 4.340 0.001 0.000 0.276 141 R C -1.175 175.142 176.300 0.027 0.000 0.979 141 R CA -1.082 55.029 56.100 0.019 0.000 0.928 141 R CB 2.050 32.358 30.300 0.013 0.000 1.191 141 R HN 0.491 nan 8.270 nan 0.000 0.471 142 A N 1.764 124.605 122.820 0.035 0.000 2.292 142 A HA 0.528 4.848 4.320 0.001 0.000 0.319 142 A C -0.498 177.115 177.584 0.048 0.000 1.206 142 A CA -0.592 51.476 52.037 0.052 0.000 0.835 142 A CB 1.072 20.124 19.000 0.086 0.000 1.164 142 A HN 0.384 nan 8.150 nan 0.000 0.505 143 V N 4.657 124.596 119.914 0.042 0.000 2.313 143 V HA 0.312 4.432 4.120 0.001 0.000 0.278 143 V C -0.324 175.796 176.094 0.042 0.000 1.017 143 V CA -0.013 62.308 62.300 0.035 0.000 0.823 143 V CB 0.629 32.463 31.823 0.019 0.000 1.010 143 V HN 0.730 nan 8.190 nan 0.000 0.443 144 I N 4.009 124.617 120.570 0.063 0.000 2.339 144 I HA 0.417 4.587 4.170 0.001 0.000 0.290 144 I C 0.243 176.385 176.117 0.042 0.000 0.994 144 I CA 0.037 61.377 61.300 0.066 0.000 1.191 144 I CB 1.832 39.915 38.000 0.138 0.000 1.343 144 I HN 0.466 nan 8.210 nan 0.000 0.458 145 T N 7.445 122.003 114.554 0.006 0.000 2.779 145 T HA 0.545 4.895 4.350 0.001 0.000 0.280 145 T C -0.222 174.451 174.700 -0.044 0.000 0.987 145 T CA -0.478 61.613 62.100 -0.014 0.000 0.966 145 T CB 0.861 69.707 68.868 -0.037 0.000 0.933 145 T HN 0.270 nan 8.240 nan 0.000 0.442 146 L N 3.652 124.874 121.223 -0.002 0.000 2.272 146 L HA 0.558 4.898 4.340 0.001 0.000 0.289 146 L C -0.209 176.633 176.870 -0.047 0.000 1.032 146 L CA -0.786 54.069 54.840 0.026 0.000 0.810 146 L CB 1.026 43.234 42.059 0.248 0.000 1.205 146 L HN 0.541 nan 8.230 nan 0.000 0.422 147 D N 3.045 123.267 120.400 -0.297 0.000 2.421 147 D HA 0.542 5.182 4.640 0.001 0.000 0.254 147 D C -0.430 175.807 176.300 -0.106 0.000 1.238 147 D CA -0.147 53.757 54.000 -0.159 0.000 0.919 147 D CB 1.747 42.433 40.800 -0.190 0.000 1.152 147 D HN 0.591 nan 8.370 nan 0.000 0.552 148 G N 1.973 110.828 108.800 0.092 0.000 2.519 148 G HA2 0.463 4.424 3.960 0.001 0.000 0.307 148 G HA3 0.463 4.424 3.960 0.001 0.000 0.307 148 G C -0.706 174.239 174.900 0.075 0.000 1.266 148 G CA -0.887 44.332 45.100 0.198 0.000 0.970 148 G HN 0.330 nan 8.290 nan 0.000 0.481 149 K N 0.195 120.642 120.400 0.078 0.000 2.382 149 K HA 0.224 4.544 4.320 0.001 0.000 0.275 149 K C -0.628 175.995 176.600 0.038 0.000 1.009 149 K CA -0.495 55.826 56.287 0.056 0.000 0.970 149 K CB 0.282 32.807 32.500 0.042 0.000 0.934 149 K HN 0.426 nan 8.250 nan 0.000 0.479 150 Y N 5.336 125.577 120.300 -0.098 0.000 2.402 150 Y HA 0.284 4.834 4.550 0.000 0.000 0.333 150 Y C -1.020 174.865 175.900 -0.024 0.000 1.076 150 Y CA -0.294 57.724 58.100 -0.136 0.000 1.299 150 Y CB 0.258 38.647 38.460 -0.118 0.000 1.197 150 Y HN 0.429 nan 8.280 nan 0.000 0.517 151 L N 10.018 130.930 121.223 -0.518 0.000 2.319 151 L HA 0.471 4.811 4.340 0.001 0.000 0.281 151 L C -2.365 174.073 176.870 -0.720 0.000 1.005 151 L CA -2.170 52.370 54.840 -0.500 0.000 0.828 151 L CB 1.723 43.654 42.059 -0.213 0.000 1.227 151 L HN 0.533 nan 8.230 nan 0.000 0.415 152 P HA 0.149 nan 4.420 nan 0.000 0.278 152 P C -0.587 176.634 177.300 -0.132 0.000 1.238 152 P CA -0.316 62.525 63.100 -0.431 0.000 0.794 152 P CB 1.354 32.931 31.700 -0.206 0.000 0.955 153 T N 3.495 118.041 114.554 -0.012 0.000 2.733 153 T HA 0.299 4.650 4.350 0.001 0.000 0.294 153 T C 0.022 174.756 174.700 0.056 0.000 0.956 153 T CA -0.247 61.874 62.100 0.034 0.000 0.987 153 T CB 0.186 69.085 68.868 0.052 0.000 0.920 153 T HN 0.270 nan 8.240 nan 0.000 0.470 154 K N 3.384 123.827 120.400 0.072 0.000 2.328 154 K HA 0.590 4.911 4.320 0.001 0.000 0.246 154 K C -2.401 174.267 176.600 0.113 0.000 0.955 154 K CA -1.985 54.349 56.287 0.078 0.000 0.817 154 K CB 1.112 33.656 32.500 0.073 0.000 1.208 154 K HN 0.309 nan 8.250 nan 0.000 0.432 155 P HA 0.077 nan 4.420 nan 0.000 0.269 155 P C -1.054 176.299 177.300 0.089 0.000 1.215 155 P CA -0.140 62.954 63.100 -0.011 0.000 0.780 155 P CB 0.249 31.919 31.700 -0.049 0.000 0.898 156 F N 0.000 119.949 119.950 -0.002 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 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574