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 2ivg_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.768 125.342 120.570 0.008 0.000 2.880 2 I HA 0.087 4.260 4.170 0.005 0.000 0.296 2 I C -0.608 175.514 176.117 0.008 0.000 1.220 2 I CA 0.851 62.157 61.300 0.010 0.000 1.435 2 I CB 0.260 38.266 38.000 0.011 0.000 1.339 2 I HN 0.597 nan 8.210 nan 0.000 0.583 3 Q N 6.239 126.045 119.800 0.009 0.000 2.347 3 Q HA 0.451 4.794 4.340 0.005 0.000 0.271 3 Q C -1.064 174.940 176.000 0.006 0.000 1.064 3 Q CA -0.718 55.089 55.803 0.007 0.000 0.800 3 Q CB 2.139 30.881 28.738 0.006 0.000 1.304 3 Q HN 0.747 nan 8.270 nan 0.000 0.438 4 S N 1.155 116.858 115.700 0.004 0.000 2.599 4 S HA 0.664 5.137 4.470 0.005 0.000 0.294 4 S C -0.393 174.206 174.600 -0.000 0.000 1.094 4 S CA -0.874 57.328 58.200 0.002 0.000 0.931 4 S CB 2.401 65.602 63.200 0.002 0.000 1.093 4 S HN 0.362 nan 8.310 nan 0.000 0.488 5 Q N 0.729 120.528 119.800 -0.002 0.000 2.215 5 Q HA 0.516 4.858 4.340 0.005 0.000 0.256 5 Q C 0.580 176.577 176.000 -0.005 0.000 0.972 5 Q CA -0.557 55.244 55.803 -0.004 0.000 0.889 5 Q CB 1.764 30.498 28.738 -0.006 0.000 1.281 5 Q HN 0.932 nan 8.270 nan 0.000 0.456 6 I N -2.559 118.008 120.570 -0.005 0.000 4.439 6 I HA 0.364 4.536 4.170 0.005 0.000 0.331 6 I C 0.071 176.184 176.117 -0.006 0.000 1.345 6 I CA -0.209 61.088 61.300 -0.006 0.000 1.193 6 I CB 0.732 38.730 38.000 -0.004 0.000 1.221 6 I HN 0.225 nan 8.210 nan 0.000 0.429 7 N N 2.412 121.108 118.700 -0.007 0.000 2.531 7 N HA 0.271 5.013 4.740 0.005 0.000 0.268 7 N C 0.926 176.431 175.510 -0.008 0.000 1.023 7 N CA -0.752 52.294 53.050 -0.007 0.000 0.896 7 N CB 1.385 39.869 38.487 -0.005 0.000 1.233 7 N HN 0.309 nan 8.380 nan 0.000 0.512 8 R N 2.796 123.290 120.500 -0.010 0.000 2.152 8 R HA -0.059 4.284 4.340 0.005 0.000 0.232 8 R C 0.291 176.585 176.300 -0.011 0.000 1.117 8 R CA 0.979 57.071 56.100 -0.012 0.000 0.981 8 R CB -0.276 30.015 30.300 -0.015 0.000 0.870 8 R HN 0.338 nan 8.270 nan 0.000 0.451 9 N N 1.316 120.011 118.700 -0.008 0.000 2.223 9 N HA -0.111 4.632 4.740 0.005 0.000 0.185 9 N C 1.706 177.213 175.510 -0.005 0.000 1.016 9 N CA 1.181 54.227 53.050 -0.006 0.000 0.863 9 N CB -0.131 38.353 38.487 -0.005 0.000 0.983 9 N HN 0.247 nan 8.380 nan 0.000 0.429 10 I N 1.176 121.743 120.570 -0.005 0.000 2.142 10 I HA -0.186 3.987 4.170 0.005 0.000 0.240 10 I C 2.177 178.291 176.117 -0.005 0.000 1.078 10 I CA 1.169 62.466 61.300 -0.004 0.000 1.343 10 I CB -0.871 37.127 38.000 -0.004 0.000 1.046 10 I HN 0.105 nan 8.210 nan 0.000 0.405 11 R N 0.587 121.082 120.500 -0.008 0.000 2.115 11 R HA -0.013 4.330 4.340 0.005 0.000 0.230 11 R C 2.310 178.604 176.300 -0.009 0.000 1.111 11 R CA 0.798 56.892 56.100 -0.010 0.000 0.976 11 R CB -0.613 29.677 30.300 -0.017 0.000 0.870 11 R HN 0.416 nan 8.270 nan 0.000 0.445 12 L N 0.537 121.754 121.223 -0.009 0.000 2.093 12 L HA -0.158 4.185 4.340 0.005 0.000 0.208 12 L C 1.782 178.652 176.870 -0.001 0.000 1.085 12 L CA 1.106 55.942 54.840 -0.007 0.000 0.755 12 L CB -0.461 41.593 42.059 -0.008 0.000 0.904 12 L HN 0.041 nan 8.230 nan 0.000 0.435 13 D N 0.223 120.623 120.400 -0.001 0.000 2.123 13 D HA -0.192 4.450 4.640 0.005 0.000 0.196 13 D C 2.062 178.365 176.300 0.004 0.000 0.992 13 D CA 1.076 55.077 54.000 0.002 0.000 0.833 13 D CB -0.124 40.677 40.800 0.001 0.000 0.954 13 D HN 0.127 nan 8.370 nan 0.000 0.455 14 L N 0.970 122.195 121.223 0.003 0.000 2.046 14 L HA -0.088 4.255 4.340 0.005 0.000 0.208 14 L C 2.110 178.986 176.870 0.011 0.000 1.077 14 L CA 1.807 56.650 54.840 0.005 0.000 0.747 14 L CB -0.863 41.198 42.059 0.003 0.000 0.896 14 L HN -0.024 nan 8.230 nan 0.000 0.432 15 A N -0.672 122.155 122.820 0.011 0.000 1.908 15 A HA -0.248 4.075 4.320 0.005 0.000 0.218 15 A C 2.004 179.606 177.584 0.030 0.000 1.181 15 A CA 2.016 54.066 52.037 0.022 0.000 0.627 15 A CB -0.896 18.113 19.000 0.014 0.000 0.818 15 A HN 0.558 nan 8.150 nan 0.000 0.445 16 D N 0.003 120.415 120.400 0.021 0.000 2.117 16 D HA -0.052 4.590 4.640 0.005 0.000 0.197 16 D C 2.243 178.553 176.300 0.017 0.000 0.987 16 D CA 1.537 55.549 54.000 0.020 0.000 0.829 16 D CB -0.491 40.317 40.800 0.014 0.000 0.961 16 D HN 0.438 nan 8.370 nan 0.000 0.460 17 A N 0.732 123.560 122.820 0.012 0.000 1.902 17 A HA -0.129 4.193 4.320 0.005 0.000 0.217 17 A C 2.385 179.974 177.584 0.008 0.000 1.181 17 A CA 0.838 52.880 52.037 0.008 0.000 0.623 17 A CB -0.700 18.304 19.000 0.006 0.000 0.818 17 A HN 0.185 nan 8.150 nan 0.000 0.443 18 I N -0.312 120.267 120.570 0.016 0.000 2.226 18 I HA -0.258 3.915 4.170 0.005 0.000 0.245 18 I C 2.315 178.438 176.117 0.010 0.000 1.100 18 I CA 1.112 62.423 61.300 0.017 0.000 1.374 18 I CB -0.264 37.758 38.000 0.037 0.000 1.057 18 I HN 0.300 nan 8.210 nan 0.000 0.413 19 L N -0.327 120.912 121.223 0.027 0.000 2.093 19 L HA -0.210 4.133 4.340 0.005 0.000 0.208 19 L C 2.523 179.388 176.870 -0.008 0.000 1.085 19 L CA 0.730 55.581 54.840 0.019 0.000 0.755 19 L CB -0.469 41.623 42.059 0.055 0.000 0.904 19 L HN 0.287 nan 8.230 nan 0.000 0.435 20 L N -0.581 120.641 121.223 -0.002 0.000 2.017 20 L HA -0.203 4.140 4.340 0.005 0.000 0.208 20 L C 2.766 179.624 176.870 -0.019 0.000 1.073 20 L CA 1.940 56.775 54.840 -0.008 0.000 0.745 20 L CB -0.658 41.400 42.059 -0.003 0.000 0.894 20 L HN 0.152 nan 8.230 nan 0.000 0.432 21 S N -0.697 114.992 115.700 -0.019 0.000 2.359 21 S HA -0.307 4.165 4.470 0.005 0.000 0.224 21 S C 2.226 176.800 174.600 -0.043 0.000 1.035 21 S CA 1.901 60.086 58.200 -0.025 0.000 1.018 21 S CB -0.398 62.791 63.200 -0.019 0.000 0.876 21 S HN 0.522 nan 8.310 nan 0.000 0.448 22 K N 0.512 120.875 120.400 -0.062 0.000 2.044 22 K HA -0.133 4.190 4.320 0.005 0.000 0.210 22 K C 2.139 178.677 176.600 -0.102 0.000 1.049 22 K CA 1.493 57.714 56.287 -0.110 0.000 0.927 22 K CB -0.575 31.815 32.500 -0.184 0.000 0.713 22 K HN 0.416 nan 8.250 nan 0.000 0.443 23 A N 1.090 123.865 122.820 -0.076 0.000 1.930 23 A HA -0.139 4.184 4.320 0.005 0.000 0.217 23 A C 1.908 179.466 177.584 -0.043 0.000 1.175 23 A CA 1.548 53.550 52.037 -0.058 0.000 0.627 23 A CB -0.315 18.663 19.000 -0.036 0.000 0.815 23 A HN 0.323 nan 8.150 nan 0.000 0.443 24 K N -0.129 120.250 120.400 -0.036 0.000 2.097 24 K HA -0.109 4.213 4.320 0.005 0.000 0.206 24 K C 1.578 178.160 176.600 -0.030 0.000 1.049 24 K CA 1.606 57.877 56.287 -0.027 0.000 0.933 24 K CB -0.121 32.366 32.500 -0.021 0.000 0.717 24 K HN 0.410 nan 8.250 nan 0.000 0.442 25 K N 0.569 120.946 120.400 -0.039 0.000 2.444 25 K HA -0.045 4.277 4.320 0.005 0.000 0.193 25 K C -0.198 176.374 176.600 -0.046 0.000 1.024 25 K CA 0.279 56.542 56.287 -0.039 0.000 1.077 25 K CB 0.192 32.668 32.500 -0.041 0.000 0.833 25 K HN 0.048 nan 8.250 nan 0.000 0.517 26 D N 1.327 121.695 120.400 -0.053 0.000 2.689 26 D HA -0.178 4.465 4.640 0.005 0.000 0.237 26 D C -1.049 175.209 176.300 -0.070 0.000 1.148 26 D CA 0.583 54.549 54.000 -0.056 0.000 0.656 26 D CB -1.024 39.753 40.800 -0.037 0.000 1.050 26 D HN 0.162 nan 8.370 nan 0.000 0.426 27 L N 0.080 121.242 121.223 -0.103 0.000 2.360 27 L HA 0.524 4.867 4.340 0.005 0.000 0.271 27 L C 1.090 177.847 176.870 -0.188 0.000 1.057 27 L CA -0.700 54.068 54.840 -0.121 0.000 0.803 27 L CB 1.658 43.642 42.059 -0.125 0.000 1.207 27 L HN 0.215 nan 8.230 nan 0.000 0.445 28 S N -0.207 115.400 115.700 -0.155 0.000 2.651 28 S HA 0.405 4.878 4.470 0.005 0.000 0.291 28 S C 0.715 175.196 174.600 -0.198 0.000 1.141 28 S CA -0.645 57.455 58.200 -0.166 0.000 1.027 28 S CB 0.936 64.113 63.200 -0.039 0.000 1.043 28 S HN 0.442 nan 8.310 nan 0.000 0.530 29 F N 0.941 120.894 119.950 0.006 0.000 2.171 29 F HA -0.005 4.525 4.527 0.005 0.000 0.300 29 F C 2.822 178.627 175.800 0.009 0.000 1.090 29 F CA 1.291 59.294 58.000 0.006 0.000 1.293 29 F CB -0.697 38.305 39.000 0.003 0.000 1.013 29 F HN 0.787 nan 8.300 nan 0.000 0.486 30 A N 0.706 123.629 122.820 0.172 0.000 1.883 30 A HA -0.273 4.050 4.320 0.005 0.000 0.217 30 A C 2.173 179.797 177.584 0.067 0.000 1.186 30 A CA 2.083 54.182 52.037 0.103 0.000 0.624 30 A CB -0.944 18.101 19.000 0.074 0.000 0.822 30 A HN 0.572 nan 8.150 nan 0.000 0.444 31 E N -0.262 119.960 120.200 0.037 0.000 2.152 31 E HA -0.104 4.249 4.350 0.005 0.000 0.192 31 E C 1.865 178.477 176.600 0.020 0.000 0.983 31 E CA 1.063 57.473 56.400 0.017 0.000 0.818 31 E CB -0.456 29.241 29.700 -0.004 0.000 0.758 31 E HN 0.602 nan 8.360 nan 0.000 0.467 32 I N 1.873 122.455 120.570 0.021 0.000 2.208 32 I HA -0.254 3.919 4.170 0.005 0.000 0.245 32 I C 2.613 178.768 176.117 0.063 0.000 1.097 32 I CA 1.412 62.733 61.300 0.035 0.000 1.363 32 I CB -0.247 37.775 38.000 0.037 0.000 1.051 32 I HN 0.251 nan 8.210 nan 0.000 0.413 33 A N -0.599 122.273 122.820 0.086 0.000 2.123 33 A HA -0.108 4.215 4.320 0.005 0.000 0.214 33 A C 0.907 178.528 177.584 0.060 0.000 1.152 33 A CA 0.225 52.313 52.037 0.085 0.000 0.728 33 A CB -0.502 18.559 19.000 0.102 0.000 0.814 33 A HN 0.359 nan 8.150 nan 0.000 0.464 34 D N -0.880 119.548 120.400 0.047 0.000 2.487 34 D HA 0.357 5.000 4.640 0.005 0.000 0.243 34 D C 1.312 177.629 176.300 0.028 0.000 1.154 34 D CA 1.763 55.783 54.000 0.033 0.000 0.876 34 D CB 0.182 40.997 40.800 0.025 0.000 1.161 34 D HN 0.504 nan 8.370 nan 0.000 0.478 35 G N 2.442 111.256 108.800 0.024 0.000 2.195 35 G HA2 -0.344 3.618 3.960 0.005 0.000 0.246 35 G HA3 -0.344 3.618 3.960 0.005 0.000 0.246 35 G C 1.176 176.090 174.900 0.023 0.000 0.984 35 G CA 0.886 45.998 45.100 0.020 0.000 0.633 35 G HN 0.756 nan 8.290 nan 0.000 0.525 36 T N -1.540 113.033 114.554 0.033 0.000 3.023 36 T HA 0.370 4.723 4.350 0.005 0.000 0.266 36 T C 2.630 177.346 174.700 0.027 0.000 1.093 36 T CA 1.780 63.903 62.100 0.039 0.000 1.129 36 T CB -0.135 68.770 68.868 0.063 0.000 0.899 36 T HN 2.252 nan 8.240 nan 0.000 0.491 37 G N 1.115 109.926 108.800 0.019 0.000 2.155 37 G HA2 -0.215 3.748 3.960 0.005 0.000 0.257 37 G HA3 -0.215 3.748 3.960 0.005 0.000 0.257 37 G C -0.102 174.795 174.900 -0.005 0.000 0.983 37 G CA 0.531 45.633 45.100 0.003 0.000 0.676 37 G HN 0.661 nan 8.290 nan 0.000 0.528 38 L N -0.128 121.106 121.223 0.019 0.000 2.333 38 L HA 0.811 5.154 4.340 0.005 0.000 0.269 38 L C 0.947 177.851 176.870 0.056 0.000 1.010 38 L CA -0.872 53.981 54.840 0.021 0.000 0.818 38 L CB 1.890 43.998 42.059 0.082 0.000 1.306 38 L HN 0.243 nan 8.230 nan 0.000 0.430 39 A N 0.915 123.764 122.820 0.049 0.000 2.531 39 A HA 0.019 4.342 4.320 0.005 0.000 0.236 39 A C 1.190 178.835 177.584 0.101 0.000 1.062 39 A CA 0.082 52.155 52.037 0.060 0.000 0.760 39 A CB 0.175 19.201 19.000 0.043 0.000 0.995 39 A HN 0.978 nan 8.150 nan 0.000 0.501 40 E N 2.031 122.271 120.200 0.067 0.000 2.114 40 E HA -0.263 4.090 4.350 0.005 0.000 0.199 40 E C 2.045 178.667 176.600 0.036 0.000 1.008 40 E CA 1.719 58.158 56.400 0.065 0.000 0.810 40 E CB -0.154 29.578 29.700 0.054 0.000 0.739 40 E HN 0.842 nan 8.360 nan 0.000 0.456 41 A N 0.240 123.076 122.820 0.026 0.000 1.933 41 A HA -0.174 4.149 4.320 0.005 0.000 0.218 41 A C 1.973 179.566 177.584 0.015 0.000 1.175 41 A CA 1.295 53.325 52.037 -0.012 0.000 0.628 41 A CB -0.778 18.215 19.000 -0.011 0.000 0.814 41 A HN 0.498 nan 8.150 nan 0.000 0.444 42 F N 0.388 120.313 119.950 -0.042 0.000 2.128 42 F HA -0.100 4.430 4.527 0.005 0.000 0.295 42 F C 2.236 178.024 175.800 -0.019 0.000 1.100 42 F CA 1.813 59.797 58.000 -0.026 0.000 1.260 42 F CB -0.127 38.862 39.000 -0.018 0.000 1.009 42 F HN 0.024 nan 8.300 nan 0.000 0.476 43 V N -0.200 119.777 119.914 0.106 0.000 2.343 43 V HA -0.302 3.820 4.120 0.005 0.000 0.247 43 V C 2.303 178.365 176.094 -0.054 0.000 1.051 43 V CA 2.379 64.705 62.300 0.043 0.000 1.036 43 V CB -1.143 30.752 31.823 0.120 0.000 0.654 43 V HN 0.410 nan 8.190 nan 0.000 0.451 44 T N 0.560 115.069 114.554 -0.075 0.000 2.684 44 T HA -0.196 4.157 4.350 0.005 0.000 0.267 44 T C 2.098 176.662 174.700 -0.226 0.000 1.036 44 T CA 1.727 63.709 62.100 -0.196 0.000 1.148 44 T CB -0.514 68.105 68.868 -0.415 0.000 0.863 44 T HN 0.573 nan 8.240 nan 0.000 0.436 45 A N 1.520 124.193 122.820 -0.244 0.000 1.917 45 A HA 0.031 4.354 4.320 0.005 0.000 0.219 45 A C 2.643 180.075 177.584 -0.255 0.000 1.182 45 A CA 2.065 53.951 52.037 -0.251 0.000 0.633 45 A CB -1.164 17.676 19.000 -0.266 0.000 0.819 45 A HN 0.531 nan 8.150 nan 0.000 0.448 46 A N -0.206 122.422 122.820 -0.321 0.000 1.877 46 A HA -0.071 4.252 4.320 0.005 0.000 0.216 46 A C 2.176 179.691 177.584 -0.115 0.000 1.186 46 A CA 1.540 53.428 52.037 -0.248 0.000 0.620 46 A CB -0.670 18.178 19.000 -0.254 0.000 0.822 46 A HN 0.488 nan 8.150 nan 0.000 0.443 47 L N -0.631 120.553 121.223 -0.066 0.000 2.042 47 L HA -0.160 4.183 4.340 0.005 0.000 0.210 47 L C 1.951 178.818 176.870 -0.005 0.000 1.076 47 L CA 1.012 55.855 54.840 0.006 0.000 0.749 47 L CB -0.522 41.598 42.059 0.102 0.000 0.893 47 L HN 0.359 nan 8.230 nan 0.000 0.432 48 L N -0.224 120.972 121.223 -0.045 0.000 2.627 48 L HA 0.130 4.473 4.340 0.005 0.000 0.233 48 L C 1.329 178.165 176.870 -0.057 0.000 1.144 48 L CA 0.492 55.303 54.840 -0.047 0.000 0.892 48 L CB -0.583 41.424 42.059 -0.086 0.000 1.039 48 L HN 0.517 nan 8.230 nan 0.000 0.442 49 G N -0.280 108.481 108.800 -0.064 0.000 2.141 49 G HA2 -0.231 3.732 3.960 0.005 0.000 0.242 49 G HA3 -0.231 3.732 3.960 0.005 0.000 0.242 49 G C 0.709 175.565 174.900 -0.074 0.000 0.982 49 G CA -0.023 45.042 45.100 -0.059 0.000 0.662 49 G HN 0.358 nan 8.290 nan 0.000 0.527 50 Q N -0.807 118.928 119.800 -0.109 0.000 2.217 50 Q HA 0.282 4.625 4.340 0.005 0.000 0.217 50 Q C 0.736 176.649 176.000 -0.145 0.000 0.844 50 Q CA 0.662 56.399 55.803 -0.111 0.000 0.957 50 Q CB 0.887 29.560 28.738 -0.110 0.000 1.127 50 Q HN 0.651 nan 8.270 nan 0.000 0.503 51 Q N -0.639 119.038 119.800 -0.204 0.000 2.534 51 Q HA 0.696 5.039 4.340 0.005 0.000 0.290 51 Q C -1.381 174.511 176.000 -0.179 0.000 0.991 51 Q CA -0.577 55.064 55.803 -0.270 0.000 0.783 51 Q CB 2.073 30.355 28.738 -0.759 0.000 1.470 51 Q HN 0.058 nan 8.270 nan 0.000 0.406 52 A N 1.550 124.335 122.820 -0.058 0.000 2.305 52 A HA 0.718 5.041 4.320 0.005 0.000 0.322 52 A C -0.537 177.108 177.584 0.101 0.000 1.187 52 A CA -0.493 51.555 52.037 0.018 0.000 0.825 52 A CB 0.461 19.494 19.000 0.055 0.000 1.164 52 A HN 0.565 nan 8.150 nan 0.000 0.498 53 L N 3.264 124.533 121.223 0.077 0.000 2.312 53 L HA 0.338 4.681 4.340 0.005 0.000 0.281 53 L C -2.024 174.912 176.870 0.110 0.000 1.070 53 L CA -1.917 53.005 54.840 0.137 0.000 0.805 53 L CB 1.361 43.471 42.059 0.085 0.000 1.174 53 L HN 0.472 nan 8.230 nan 0.000 0.434 54 P HA -0.007 nan 4.420 nan 0.000 0.268 54 P C 0.205 177.536 177.300 0.052 0.000 1.208 54 P CA -0.053 63.088 63.100 0.068 0.000 0.777 54 P CB 0.761 32.492 31.700 0.052 0.000 0.875 55 A N 2.458 125.299 122.820 0.036 0.000 1.917 55 A HA -0.251 4.072 4.320 0.005 0.000 0.219 55 A C 1.763 179.364 177.584 0.027 0.000 1.182 55 A CA 2.098 54.152 52.037 0.028 0.000 0.633 55 A CB -1.239 17.774 19.000 0.020 0.000 0.819 55 A HN 0.502 nan 8.150 nan 0.000 0.448 56 D N -0.227 120.189 120.400 0.026 0.000 2.117 56 D HA -0.012 4.630 4.640 0.005 0.000 0.198 56 D C 2.277 178.595 176.300 0.030 0.000 0.982 56 D CA 1.471 55.484 54.000 0.023 0.000 0.828 56 D CB -0.461 40.350 40.800 0.018 0.000 0.967 56 D HN 0.431 nan 8.370 nan 0.000 0.464 57 A N 1.178 124.022 122.820 0.041 0.000 1.877 57 A HA -0.059 4.264 4.320 0.005 0.000 0.216 57 A C 2.340 179.953 177.584 0.049 0.000 1.186 57 A CA 2.288 54.357 52.037 0.053 0.000 0.620 57 A CB -0.817 18.232 19.000 0.082 0.000 0.822 57 A HN 0.226 nan 8.150 nan 0.000 0.443 58 A N -0.293 122.554 122.820 0.046 0.000 1.917 58 A HA -0.222 4.101 4.320 0.005 0.000 0.219 58 A C 2.273 179.873 177.584 0.027 0.000 1.182 58 A CA 1.781 53.839 52.037 0.036 0.000 0.633 58 A CB -0.504 18.515 19.000 0.031 0.000 0.819 58 A HN 0.551 nan 8.150 nan 0.000 0.448 59 R N -1.054 119.460 120.500 0.024 0.000 2.092 59 R HA -0.003 4.340 4.340 0.005 0.000 0.231 59 R C 2.172 178.483 176.300 0.018 0.000 1.119 59 R CA 1.069 57.180 56.100 0.018 0.000 0.970 59 R CB -0.381 29.929 30.300 0.016 0.000 0.864 59 R HN 0.478 nan 8.270 nan 0.000 0.440 60 L N 1.100 122.336 121.223 0.022 0.000 1.994 60 L HA -0.145 4.198 4.340 0.005 0.000 0.208 60 L C 2.431 179.314 176.870 0.021 0.000 1.071 60 L CA 1.926 56.778 54.840 0.021 0.000 0.745 60 L CB -0.684 41.390 42.059 0.026 0.000 0.892 60 L HN 0.157 nan 8.230 nan 0.000 0.431 61 V N -2.405 117.525 119.914 0.028 0.000 2.626 61 V HA -0.041 4.082 4.120 0.005 0.000 0.252 61 V C 2.366 178.471 176.094 0.019 0.000 1.067 61 V CA 1.540 63.857 62.300 0.028 0.000 1.081 61 V CB -1.523 30.325 31.823 0.041 0.000 0.686 61 V HN 0.419 nan 8.190 nan 0.000 0.468 62 G N -0.130 108.681 108.800 0.017 0.000 2.408 62 G HA2 -0.060 3.902 3.960 0.005 0.000 0.217 62 G HA3 -0.060 3.902 3.960 0.005 0.000 0.217 62 G C 1.706 176.610 174.900 0.007 0.000 1.150 62 G CA 1.038 46.145 45.100 0.012 0.000 0.776 62 G HN 0.866 nan 8.290 nan 0.000 0.542 63 A N 0.954 123.778 122.820 0.008 0.000 1.873 63 A HA 0.042 4.364 4.320 0.005 0.000 0.215 63 A C 2.279 179.864 177.584 0.001 0.000 1.186 63 A CA 1.854 53.894 52.037 0.004 0.000 0.616 63 A CB -0.345 18.658 19.000 0.006 0.000 0.823 63 A HN 0.346 nan 8.150 nan 0.000 0.442 64 K N -0.664 119.737 120.400 0.001 0.000 2.103 64 K HA -0.028 4.295 4.320 0.005 0.000 0.207 64 K C 1.256 177.849 176.600 -0.011 0.000 1.048 64 K CA 1.333 57.617 56.287 -0.005 0.000 0.930 64 K CB -0.252 32.246 32.500 -0.003 0.000 0.716 64 K HN 0.451 nan 8.250 nan 0.000 0.444 65 L N 0.171 121.389 121.223 -0.008 0.000 2.640 65 L HA 0.065 4.408 4.340 0.005 0.000 0.230 65 L C -0.119 176.746 176.870 -0.008 0.000 1.123 65 L CA -0.201 54.632 54.840 -0.012 0.000 0.900 65 L CB 0.096 42.150 42.059 -0.008 0.000 1.146 65 L HN 0.186 nan 8.230 nan 0.000 0.484 66 D N 1.188 121.585 120.400 -0.005 0.000 2.699 66 D HA -0.203 4.440 4.640 0.005 0.000 0.239 66 D C -0.238 176.061 176.300 -0.002 0.000 1.136 66 D CA 0.581 54.579 54.000 -0.004 0.000 0.668 66 D CB -0.944 39.852 40.800 -0.006 0.000 1.060 66 D HN 0.160 nan 8.370 nan 0.000 0.429 67 L N 0.676 121.900 121.223 0.001 0.000 2.395 67 L HA 0.299 4.642 4.340 0.005 0.000 0.269 67 L C 1.391 178.262 176.870 0.003 0.000 1.133 67 L CA -0.714 54.127 54.840 0.003 0.000 0.812 67 L CB 0.600 42.663 42.059 0.005 0.000 1.125 67 L HN 0.187 nan 8.230 nan 0.000 0.452 68 D N 0.728 121.129 120.400 0.003 0.000 2.393 68 D HA -0.024 4.618 4.640 0.005 0.000 0.246 68 D C 0.631 176.933 176.300 0.004 0.000 1.275 68 D CA -0.307 53.695 54.000 0.003 0.000 0.979 68 D CB 0.639 41.440 40.800 0.002 0.000 1.101 68 D HN 0.360 nan 8.370 nan 0.000 0.505 69 E N -0.543 119.659 120.200 0.004 0.000 2.152 69 E HA -0.111 4.242 4.350 0.005 0.000 0.192 69 E C 1.287 177.890 176.600 0.005 0.000 0.983 69 E CA 0.762 57.164 56.400 0.004 0.000 0.818 69 E CB -0.177 29.526 29.700 0.004 0.000 0.758 69 E HN 0.482 nan 8.360 nan 0.000 0.467 70 D N 0.307 120.710 120.400 0.004 0.000 2.144 70 D HA -0.065 4.578 4.640 0.005 0.000 0.199 70 D C 1.984 178.286 176.300 0.004 0.000 0.984 70 D CA 0.876 54.878 54.000 0.003 0.000 0.834 70 D CB -0.099 40.703 40.800 0.002 0.000 0.955 70 D HN -0.031 nan 8.370 nan 0.000 0.465 71 S N -0.041 115.662 115.700 0.004 0.000 2.355 71 S HA -0.051 4.422 4.470 0.005 0.000 0.222 71 S C 2.164 176.768 174.600 0.007 0.000 1.031 71 S CA 0.446 58.649 58.200 0.005 0.000 0.993 71 S CB -0.086 63.117 63.200 0.005 0.000 0.859 71 S HN 0.259 nan 8.310 nan 0.000 0.453 72 I N 1.068 121.643 120.570 0.008 0.000 2.286 72 I HA -0.175 3.998 4.170 0.005 0.000 0.248 72 I C 2.287 178.410 176.117 0.011 0.000 1.115 72 I CA 0.748 62.054 61.300 0.010 0.000 1.392 72 I CB -0.290 37.716 38.000 0.011 0.000 1.065 72 I HN 0.226 nan 8.210 nan 0.000 0.418 73 L N 0.722 121.951 121.223 0.009 0.000 2.017 73 L HA -0.191 4.152 4.340 0.005 0.000 0.208 73 L C 2.327 179.202 176.870 0.008 0.000 1.073 73 L CA 1.835 56.680 54.840 0.009 0.000 0.745 73 L CB -0.448 41.615 42.059 0.007 0.000 0.894 73 L HN 0.122 nan 8.230 nan 0.000 0.432 74 L N -1.127 120.100 121.223 0.005 0.000 2.079 74 L HA -0.262 4.081 4.340 0.005 0.000 0.210 74 L C 2.491 179.362 176.870 0.002 0.000 1.081 74 L CA 1.250 56.092 54.840 0.003 0.000 0.752 74 L CB -0.563 41.497 42.059 0.001 0.000 0.896 74 L HN 0.320 nan 8.230 nan 0.000 0.433 75 L N -0.742 120.484 121.223 0.004 0.000 2.261 75 L HA -0.248 4.095 4.340 0.005 0.000 0.216 75 L C 2.311 179.186 176.870 0.009 0.000 1.114 75 L CA 1.153 55.995 54.840 0.003 0.000 0.777 75 L CB -0.353 41.711 42.059 0.009 0.000 0.910 75 L HN 0.399 nan 8.230 nan 0.000 0.440 76 Q N -1.111 118.698 119.800 0.015 0.000 2.408 76 Q HA 0.124 4.467 4.340 0.005 0.000 0.205 76 Q C 0.457 176.468 176.000 0.020 0.000 0.919 76 Q CA 0.020 55.837 55.803 0.023 0.000 0.932 76 Q CB 0.289 29.041 28.738 0.023 0.000 1.058 76 Q HN 0.464 nan 8.270 nan 0.000 0.517 77 M N 1.274 120.880 119.600 0.011 0.000 2.233 77 M HA 0.113 4.596 4.480 0.005 0.000 0.350 77 M C -0.187 176.117 176.300 0.007 0.000 1.176 77 M CA -0.384 54.921 55.300 0.008 0.000 1.150 77 M CB 0.714 33.316 32.600 0.003 0.000 1.530 77 M HN -0.022 nan 8.290 nan 0.000 0.459 78 I N 5.359 125.935 120.570 0.010 0.000 2.587 78 I HA 0.113 4.285 4.170 0.005 0.000 0.284 78 I C -1.800 174.315 176.117 -0.002 0.000 1.134 78 I CA -2.443 58.862 61.300 0.009 0.000 1.410 78 I CB -0.767 37.241 38.000 0.013 0.000 1.392 78 I HN 0.350 nan 8.210 nan 0.000 0.545 79 P HA 0.117 nan 4.420 nan 0.000 0.276 79 P C -0.472 176.819 177.300 -0.015 0.000 1.252 79 P CA -0.737 62.352 63.100 -0.018 0.000 0.802 79 P CB 1.427 33.107 31.700 -0.033 0.000 1.035 80 L N 2.978 124.192 121.223 -0.016 0.000 2.334 80 L HA 0.225 4.567 4.340 0.005 0.000 0.286 80 L C 0.528 177.385 176.870 -0.021 0.000 1.108 80 L CA -0.180 54.651 54.840 -0.016 0.000 0.875 80 L CB -0.892 41.159 42.059 -0.013 0.000 1.246 80 L HN 0.403 nan 8.230 nan 0.000 0.439 81 R N 3.127 123.612 120.500 -0.024 0.000 2.582 81 R HA 0.584 4.927 4.340 0.005 0.000 0.271 81 R C 0.104 176.386 176.300 -0.030 0.000 1.078 81 R CA 0.160 56.242 56.100 -0.031 0.000 1.127 81 R CB 0.826 31.106 30.300 -0.033 0.000 1.038 81 R HN 0.851 nan 8.270 nan 0.000 0.500 82 G N 0.361 109.141 108.800 -0.034 0.000 2.486 82 G HA2 -0.108 3.855 3.960 0.005 0.000 0.220 82 G HA3 -0.108 3.855 3.960 0.005 0.000 0.220 82 G C 0.173 175.054 174.900 -0.031 0.000 1.313 82 G CA -0.447 44.634 45.100 -0.031 0.000 1.187 82 G HN 0.845 nan 8.290 nan 0.000 0.599 83 C N 1.361 120.640 119.300 -0.035 0.000 2.594 83 C HA 0.551 5.014 4.460 0.005 0.000 0.265 83 C C 1.309 176.285 174.990 -0.024 0.000 1.351 83 C CA -0.407 58.591 59.018 -0.033 0.000 1.744 83 C CB -1.226 26.488 27.740 -0.044 0.000 1.890 83 C HN 0.584 nan 8.230 nan 0.000 0.551 84 I N 2.751 123.307 120.570 -0.023 0.000 2.371 84 I HA 0.167 4.339 4.170 0.005 0.000 0.290 84 I C 1.350 177.455 176.117 -0.020 0.000 1.028 84 I CA 0.246 61.534 61.300 -0.020 0.000 1.345 84 I CB 0.797 38.781 38.000 -0.027 0.000 1.407 84 I HN 0.175 nan 8.210 nan 0.000 0.501 85 D N 4.006 124.397 120.400 -0.016 0.000 2.092 85 D HA -0.242 4.400 4.640 0.005 0.000 0.193 85 D C 0.628 176.917 176.300 -0.018 0.000 0.994 85 D CA 1.722 55.714 54.000 -0.014 0.000 0.828 85 D CB 0.244 41.038 40.800 -0.010 0.000 0.963 85 D HN 0.592 nan 8.370 nan 0.000 0.450 86 D N -1.686 118.700 120.400 -0.024 0.000 2.735 86 D HA 0.262 4.905 4.640 0.005 0.000 0.291 86 D C 0.071 176.346 176.300 -0.041 0.000 1.205 86 D CA -0.315 53.670 54.000 -0.026 0.000 0.777 86 D CB -0.174 40.613 40.800 -0.021 0.000 1.234 86 D HN 0.195 nan 8.370 nan 0.000 0.520 87 R N -0.171 120.302 120.500 -0.044 0.000 1.706 87 R HA -0.199 4.144 4.340 0.005 0.000 0.091 87 R C 0.011 176.232 176.300 -0.131 0.000 0.932 87 R CA 1.543 57.607 56.100 -0.058 0.000 1.944 87 R CB -1.182 29.096 30.300 -0.038 0.000 0.506 87 R HN 0.309 nan 8.270 nan 0.000 0.707 88 I N 2.557 123.027 120.570 -0.168 0.000 2.378 88 I HA 0.324 4.496 4.170 0.005 0.000 0.291 88 I C -2.110 173.914 176.117 -0.155 0.000 0.992 88 I CA -3.013 58.091 61.300 -0.326 0.000 1.154 88 I CB 0.810 38.625 38.000 -0.308 0.000 1.315 88 I HN -0.059 nan 8.210 nan 0.000 0.448 89 P HA 0.145 nan 4.420 nan 0.000 0.269 89 P C 0.933 178.290 177.300 0.096 0.000 1.209 89 P CA 0.016 63.132 63.100 0.027 0.000 0.776 89 P CB 0.538 32.291 31.700 0.090 0.000 0.876 90 T N -2.268 112.319 114.554 0.054 0.000 3.040 90 T HA 0.028 4.381 4.350 0.005 0.000 0.252 90 T C 0.500 175.227 174.700 0.044 0.000 1.064 90 T CA 0.148 62.263 62.100 0.026 0.000 1.110 90 T CB -0.539 68.329 68.868 -0.000 0.000 0.921 90 T HN 0.316 nan 8.240 nan 0.000 0.480 91 D N 2.890 123.337 120.400 0.077 0.000 2.390 91 D HA 0.233 4.875 4.640 0.005 0.000 0.249 91 D C -1.588 174.790 176.300 0.129 0.000 1.144 91 D CA -2.076 51.973 54.000 0.082 0.000 0.880 91 D CB 1.482 42.330 40.800 0.081 0.000 1.182 91 D HN -0.028 nan 8.370 nan 0.000 0.451 92 P HA -0.145 nan 4.420 nan 0.000 0.215 92 P C 1.084 178.480 177.300 0.160 0.000 1.153 92 P CA 1.313 64.487 63.100 0.123 0.000 0.853 92 P CB 0.141 31.878 31.700 0.063 0.000 0.788 93 T N -0.993 113.644 114.554 0.139 0.000 2.708 93 T HA -0.137 4.216 4.350 0.005 0.000 0.266 93 T C 1.800 176.660 174.700 0.266 0.000 1.037 93 T CA 1.475 63.675 62.100 0.167 0.000 1.146 93 T CB -0.732 68.226 68.868 0.150 0.000 0.865 93 T HN 0.112 nan 8.240 nan 0.000 0.435 94 M N -0.425 119.325 119.600 0.249 0.000 2.200 94 M HA 0.017 4.500 4.480 0.005 0.000 0.265 94 M C 2.180 178.660 176.300 0.301 0.000 1.066 94 M CA 1.326 56.803 55.300 0.295 0.000 1.127 94 M CB -0.413 32.286 32.600 0.164 0.000 1.379 94 M HN 0.223 nan 8.290 nan 0.000 0.420 95 Y N 1.442 121.832 120.300 0.150 0.000 2.165 95 Y HA -0.241 4.308 4.550 -0.002 0.000 0.286 95 Y C 2.383 178.368 175.900 0.142 0.000 1.155 95 Y CA 1.631 59.815 58.100 0.140 0.000 1.164 95 Y CB -0.068 38.440 38.460 0.080 0.000 0.978 95 Y HN 0.047 nan 8.280 nan 0.000 0.513 96 R N -0.174 120.368 120.500 0.069 0.000 2.117 96 R HA -0.214 4.129 4.340 0.005 0.000 0.243 96 R C 2.091 178.203 176.300 -0.313 0.000 1.143 96 R CA 1.809 57.823 56.100 -0.144 0.000 0.968 96 R CB -1.591 28.546 30.300 -0.272 0.000 0.863 96 R HN 0.450 nan 8.270 nan 0.000 0.444 97 F N -0.751 119.190 119.950 -0.015 0.000 2.146 97 F HA -0.192 4.336 4.527 0.002 0.000 0.298 97 F C 2.410 178.175 175.800 -0.059 0.000 1.096 97 F CA 1.111 59.099 58.000 -0.020 0.000 1.275 97 F CB -0.813 38.192 39.000 0.007 0.000 1.008 97 F HN 0.007 nan 8.300 nan 0.000 0.480 98 Y N 1.156 121.396 120.300 -0.101 0.000 2.181 98 Y HA -0.268 4.286 4.550 0.007 0.000 0.288 98 Y C 2.486 178.197 175.900 -0.316 0.000 1.146 98 Y CA 2.033 59.984 58.100 -0.248 0.000 1.164 98 Y CB -0.587 37.631 38.460 -0.404 0.000 0.982 98 Y HN 0.174 nan 8.280 nan 0.000 0.515 99 E N -0.192 119.737 120.200 -0.452 0.000 2.118 99 E HA -0.268 4.085 4.350 0.005 0.000 0.195 99 E C 2.124 178.610 176.600 -0.190 0.000 0.992 99 E CA 1.664 57.878 56.400 -0.310 0.000 0.804 99 E CB -0.239 29.401 29.700 -0.100 0.000 0.741 99 E HN 0.576 nan 8.360 nan 0.000 0.458 100 M N 0.240 119.771 119.600 -0.116 0.000 2.106 100 M HA -0.234 4.249 4.480 0.005 0.000 0.259 100 M C 2.218 178.521 176.300 0.005 0.000 1.068 100 M CA 1.436 56.748 55.300 0.020 0.000 1.100 100 M CB -0.212 32.408 32.600 0.034 0.000 1.351 100 M HN 0.227 nan 8.290 nan 0.000 0.404 101 L N -0.846 120.300 121.223 -0.128 0.000 2.072 101 L HA -0.190 4.152 4.340 0.005 0.000 0.205 101 L C 2.704 179.432 176.870 -0.236 0.000 1.079 101 L CA 0.975 55.714 54.840 -0.168 0.000 0.752 101 L CB -0.900 41.023 42.059 -0.226 0.000 0.906 101 L HN 0.352 nan 8.230 nan 0.000 0.436 102 Q N -0.175 119.395 119.800 -0.384 0.000 2.135 102 Q HA -0.150 4.193 4.340 0.005 0.000 0.204 102 Q C 2.308 178.190 176.000 -0.197 0.000 0.981 102 Q CA 1.399 57.025 55.803 -0.295 0.000 0.856 102 Q CB -0.180 28.383 28.738 -0.291 0.000 0.902 102 Q HN 0.419 nan 8.270 nan 0.000 0.425 103 V N -1.286 118.504 119.914 -0.206 0.000 2.500 103 V HA -0.139 3.984 4.120 0.005 0.000 0.243 103 V C 1.234 177.058 176.094 -0.451 0.000 1.039 103 V CA 1.269 63.370 62.300 -0.331 0.000 1.053 103 V CB -0.348 31.233 31.823 -0.403 0.000 0.695 103 V HN 0.261 nan 8.190 nan 0.000 0.463 104 Y N 0.427 120.684 120.300 -0.072 0.000 2.467 104 Y HA 0.359 4.912 4.550 0.005 0.000 0.250 104 Y C 2.246 178.113 175.900 -0.055 0.000 1.155 104 Y CA 0.326 58.395 58.100 -0.052 0.000 1.249 104 Y CB 0.031 38.466 38.460 -0.041 0.000 1.146 104 Y HN 0.218 nan 8.280 nan 0.000 0.524 105 G N 0.486 109.299 108.800 0.022 0.000 2.446 105 G HA2 -0.335 3.628 3.960 0.005 0.000 0.217 105 G HA3 -0.335 3.628 3.960 0.005 0.000 0.217 105 G C 1.796 176.698 174.900 0.002 0.000 1.168 105 G CA 1.936 47.033 45.100 -0.004 0.000 0.771 105 G HN 0.422 nan 8.290 nan 0.000 0.551 106 T N -1.951 112.601 114.554 -0.005 0.000 2.951 106 T HA -0.042 4.311 4.350 0.005 0.000 0.268 106 T C 2.295 177.009 174.700 0.023 0.000 1.073 106 T CA 1.880 63.983 62.100 0.005 0.000 1.134 106 T CB -0.517 68.350 68.868 -0.002 0.000 0.884 106 T HN 0.166 nan 8.240 nan 0.000 0.479 107 T N 2.461 117.044 114.554 0.049 0.000 2.777 107 T HA 0.144 4.497 4.350 0.005 0.000 0.266 107 T C 1.885 176.620 174.700 0.059 0.000 1.040 107 T CA 1.013 63.162 62.100 0.082 0.000 1.141 107 T CB -0.490 68.488 68.868 0.183 0.000 0.868 107 T HN 0.285 nan 8.240 nan 0.000 0.444 108 L N 0.853 122.109 121.223 0.054 0.000 2.042 108 L HA -0.137 4.205 4.340 0.005 0.000 0.210 108 L C 2.689 179.526 176.870 -0.056 0.000 1.076 108 L CA 1.470 56.314 54.840 0.007 0.000 0.749 108 L CB -0.497 41.564 42.059 0.005 0.000 0.893 108 L HN 0.234 nan 8.230 nan 0.000 0.432 109 K N 0.428 120.786 120.400 -0.069 0.000 2.002 109 K HA -0.219 4.104 4.320 0.005 0.000 0.209 109 K C 2.168 178.647 176.600 -0.201 0.000 1.048 109 K CA 1.549 57.733 56.287 -0.172 0.000 0.930 109 K CB -0.171 32.295 32.500 -0.057 0.000 0.714 109 K HN 0.244 nan 8.250 nan 0.000 0.438 110 A N 1.415 124.219 122.820 -0.027 0.000 1.883 110 A HA -0.139 4.184 4.320 0.005 0.000 0.217 110 A C 2.178 179.784 177.584 0.035 0.000 1.186 110 A CA 1.571 53.634 52.037 0.045 0.000 0.624 110 A CB -0.669 18.363 19.000 0.053 0.000 0.822 110 A HN 0.364 nan 8.150 nan 0.000 0.444 111 L N -0.719 120.514 121.223 0.016 0.000 2.109 111 L HA -0.106 4.237 4.340 0.005 0.000 0.207 111 L C 2.496 179.404 176.870 0.063 0.000 1.086 111 L CA 0.680 55.541 54.840 0.035 0.000 0.760 111 L CB -0.607 41.474 42.059 0.036 0.000 0.910 111 L HN 0.229 nan 8.230 nan 0.000 0.437 112 V N -0.417 119.506 119.914 0.015 0.000 2.287 112 V HA -0.320 3.803 4.120 0.005 0.000 0.248 112 V C 2.589 178.741 176.094 0.096 0.000 1.053 112 V CA 1.803 64.135 62.300 0.054 0.000 1.027 112 V CB -0.758 30.977 31.823 -0.146 0.000 0.646 112 V HN 0.448 nan 8.190 nan 0.000 0.447 113 H N -0.250 118.882 119.070 0.102 0.000 2.353 113 H HA -0.151 4.407 4.556 0.004 0.000 0.300 113 H C 2.324 177.678 175.328 0.043 0.000 1.090 113 H CA 1.889 57.985 56.048 0.081 0.000 1.327 113 H CB -0.207 29.596 29.762 0.068 0.000 1.383 113 H HN 0.597 nan 8.280 nan 0.000 0.508 114 E N 1.049 121.329 120.200 0.134 0.000 2.047 114 E HA -0.126 4.226 4.350 0.005 0.000 0.191 114 E C 1.738 178.319 176.600 -0.031 0.000 0.987 114 E CA 1.063 57.492 56.400 0.047 0.000 0.799 114 E CB 0.213 29.931 29.700 0.030 0.000 0.752 114 E HN 0.349 nan 8.360 nan 0.000 0.449 115 K N -1.263 119.093 120.400 -0.072 0.000 2.243 115 K HA 0.020 4.343 4.320 0.005 0.000 0.201 115 K C 1.354 177.604 176.600 -0.584 0.000 1.051 115 K CA 0.766 56.863 56.287 -0.317 0.000 0.970 115 K CB 0.237 32.503 32.500 -0.389 0.000 0.755 115 K HN 0.146 nan 8.250 nan 0.000 0.465 116 F N -0.633 119.154 119.950 -0.271 0.000 2.537 116 F HA 0.285 4.816 4.527 0.006 0.000 0.275 116 F C 1.140 176.671 175.800 -0.448 0.000 0.947 116 F CA 0.303 57.936 58.000 -0.611 0.000 1.238 116 F CB 0.854 39.121 39.000 -1.221 0.000 1.071 116 F HN 0.083 nan 8.300 nan 0.000 0.749 117 G N -0.053 108.767 108.800 0.034 0.000 2.315 117 G HA2 -0.014 3.949 3.960 0.005 0.000 0.296 117 G HA3 -0.014 3.949 3.960 0.005 0.000 0.296 117 G C -1.863 173.279 174.900 0.402 0.000 1.289 117 G CA -0.921 44.310 45.100 0.218 0.000 0.996 117 G HN -0.002 nan 8.290 nan 0.000 0.487 118 D N 0.628 121.181 120.400 0.255 0.000 2.455 118 D HA 0.569 5.212 4.640 0.005 0.000 0.241 118 D C 0.941 177.446 176.300 0.341 0.000 1.138 118 D CA 2.401 56.492 54.000 0.151 0.000 0.877 118 D CB 0.783 41.580 40.800 -0.004 0.000 1.187 118 D HN 1.849 nan 8.370 nan 0.000 0.451 119 G N 1.407 110.421 108.800 0.357 0.000 2.260 119 G HA2 0.274 4.237 3.960 0.005 0.000 0.250 119 G HA3 0.274 4.237 3.960 0.005 0.000 0.250 119 G C -1.217 173.843 174.900 0.266 0.000 1.340 119 G CA -0.169 45.074 45.100 0.238 0.000 1.056 119 G HN 0.841 nan 8.290 nan 0.000 0.471 120 I N -2.120 118.537 120.570 0.145 0.000 3.074 120 I HA 0.824 4.997 4.170 0.005 0.000 0.310 120 I C -0.661 175.487 176.117 0.052 0.000 1.153 120 I CA -1.626 59.717 61.300 0.073 0.000 0.993 120 I CB 1.885 39.893 38.000 0.013 0.000 1.237 120 I HN 0.530 nan 8.210 nan 0.000 0.443 121 I N 2.511 123.064 120.570 -0.029 0.000 2.315 121 I HA 0.293 4.465 4.170 0.005 0.000 0.291 121 I C 0.666 176.753 176.117 -0.050 0.000 1.006 121 I CA -0.098 61.163 61.300 -0.066 0.000 1.265 121 I CB 0.859 38.785 38.000 -0.124 0.000 1.387 121 I HN 0.799 nan 8.210 nan 0.000 0.475 122 S N 4.551 120.239 115.700 -0.020 0.000 2.549 122 S HA 0.278 4.751 4.470 0.005 0.000 0.286 122 S C 1.070 175.623 174.600 -0.078 0.000 1.314 122 S CA -0.057 58.128 58.200 -0.025 0.000 1.062 122 S CB 0.706 63.914 63.200 0.013 0.000 0.865 122 S HN 0.739 nan 8.310 nan 0.000 0.498 123 A N 5.303 128.006 122.820 -0.195 0.000 2.275 123 A HA 0.274 4.597 4.320 0.005 0.000 0.212 123 A C 1.311 178.788 177.584 -0.179 0.000 1.201 123 A CA -0.011 51.761 52.037 -0.442 0.000 0.843 123 A CB -0.171 18.595 19.000 -0.389 0.000 0.873 123 A HN 0.789 nan 8.150 nan 0.000 0.492 124 I N -1.144 119.424 120.570 -0.003 0.000 3.345 124 I HA 0.077 4.250 4.170 0.005 0.000 0.258 124 I C 0.368 176.561 176.117 0.128 0.000 1.134 124 I CA 0.466 61.803 61.300 0.061 0.000 1.457 124 I CB -0.896 37.115 38.000 0.018 0.000 1.425 124 I HN 0.250 nan 8.210 nan 0.000 0.461 125 N N 2.165 120.928 118.700 0.105 0.000 2.739 125 N HA 0.085 4.827 4.740 0.005 0.000 0.266 125 N C -1.475 174.145 175.510 0.184 0.000 1.168 125 N CA 0.144 53.256 53.050 0.103 0.000 1.055 125 N CB -0.500 38.020 38.487 0.055 0.000 1.393 125 N HN 0.047 nan 8.380 nan 0.000 0.514 126 F N 2.220 122.167 119.950 -0.004 0.000 2.650 126 F HA 0.402 4.933 4.527 0.007 0.000 0.310 126 F C -1.529 174.274 175.800 0.006 0.000 1.112 126 F CA -0.861 57.137 58.000 -0.003 0.000 0.986 126 F CB 1.124 40.122 39.000 -0.004 0.000 1.285 126 F HN 0.248 nan 8.300 nan 0.000 0.440 127 K N 4.930 124.828 120.400 -0.836 0.000 2.482 127 K HA 0.853 5.175 4.320 0.005 0.000 0.257 127 K C -2.206 173.788 176.600 -1.010 0.000 0.969 127 K CA -1.047 54.823 56.287 -0.695 0.000 0.842 127 K CB 2.822 35.139 32.500 -0.306 0.000 1.359 127 K HN 0.712 nan 8.250 nan 0.000 0.441 128 L N -1.343 119.552 121.223 -0.548 0.000 2.376 128 L HA 0.706 5.049 4.340 0.005 0.000 0.258 128 L C -1.698 175.079 176.870 -0.154 0.000 1.013 128 L CA -0.352 54.287 54.840 -0.334 0.000 0.822 128 L CB 2.251 44.200 42.059 -0.183 0.000 1.388 128 L HN 0.904 nan 8.230 nan 0.000 0.413 129 D N 0.523 120.860 120.400 -0.104 0.000 2.661 129 D HA 0.551 5.194 4.640 0.005 0.000 0.228 129 D C -1.567 174.715 176.300 -0.030 0.000 1.210 129 D CA -0.457 53.508 54.000 -0.058 0.000 0.826 129 D CB 2.462 43.231 40.800 -0.052 0.000 1.542 129 D HN 0.514 nan 8.370 nan 0.000 0.447 130 V N 0.935 120.840 119.914 -0.015 0.000 2.487 130 V HA 0.448 4.571 4.120 0.005 0.000 0.298 130 V C -0.189 175.913 176.094 0.013 0.000 1.028 130 V CA -0.655 61.650 62.300 0.008 0.000 0.860 130 V CB 1.643 33.472 31.823 0.011 0.000 0.991 130 V HN 0.442 nan 8.190 nan 0.000 0.427 131 K N 3.231 123.644 120.400 0.020 0.000 2.378 131 K HA 0.536 4.859 4.320 0.005 0.000 0.252 131 K C -0.843 175.772 176.600 0.025 0.000 0.931 131 K CA -0.950 55.348 56.287 0.018 0.000 0.794 131 K CB 3.003 35.510 32.500 0.011 0.000 1.181 131 K HN 0.595 nan 8.250 nan 0.000 0.425 132 K N 2.338 122.753 120.400 0.025 0.000 2.227 132 K HA 0.343 4.666 4.320 0.005 0.000 0.280 132 K C -1.124 175.488 176.600 0.019 0.000 1.041 132 K CA -0.476 55.826 56.287 0.025 0.000 0.905 132 K CB 0.987 33.503 32.500 0.027 0.000 1.068 132 K HN 0.276 nan 8.250 nan 0.000 0.470 133 V N 3.343 123.267 119.914 0.018 0.000 2.588 133 V HA 0.466 4.588 4.120 0.005 0.000 0.304 133 V C -0.302 175.800 176.094 0.013 0.000 1.042 133 V CA -1.186 61.122 62.300 0.013 0.000 0.877 133 V CB 1.555 33.385 31.823 0.011 0.000 0.996 133 V HN 1.022 nan 8.190 nan 0.000 0.425 134 A N 2.742 125.568 122.820 0.011 0.000 2.540 134 A HA 0.238 4.560 4.320 0.005 0.000 0.239 134 A C 0.164 177.753 177.584 0.009 0.000 1.061 134 A CA 0.181 52.224 52.037 0.010 0.000 0.758 134 A CB 0.006 19.011 19.000 0.008 0.000 0.991 134 A HN 0.847 nan 8.150 nan 0.000 0.502 135 D N 2.850 123.255 120.400 0.009 0.000 2.295 135 D HA 0.285 4.928 4.640 0.005 0.000 0.248 135 D C -1.605 174.699 176.300 0.006 0.000 1.154 135 D CA -1.697 52.307 54.000 0.007 0.000 0.857 135 D CB 1.341 42.145 40.800 0.008 0.000 1.117 135 D HN 0.167 nan 8.370 nan 0.000 0.468 136 P HA -0.088 nan 4.420 nan 0.000 0.221 136 P C 0.410 177.712 177.300 0.005 0.000 1.145 136 P CA 0.974 64.077 63.100 0.004 0.000 0.795 136 P CB 0.301 32.004 31.700 0.004 0.000 0.775 137 E N -0.863 119.340 120.200 0.005 0.000 2.489 137 E HA 0.301 4.653 4.350 0.005 0.000 0.193 137 E C 0.616 177.220 176.600 0.006 0.000 1.057 137 E CA 0.068 56.471 56.400 0.005 0.000 0.866 137 E CB -0.088 29.616 29.700 0.005 0.000 0.916 137 E HN 0.149 nan 8.360 nan 0.000 0.500 138 G N -0.072 108.732 108.800 0.006 0.000 2.640 138 G HA2 0.219 4.181 3.960 0.005 0.000 0.686 138 G HA3 0.219 4.181 3.960 0.005 0.000 0.686 138 G C 0.212 175.117 174.900 0.008 0.000 1.229 138 G CA -0.638 44.466 45.100 0.007 0.000 0.796 138 G HN 0.520 nan 8.290 nan 0.000 0.654 139 G N 0.489 109.294 108.800 0.009 0.000 2.593 139 G HA2 0.232 4.195 3.960 0.005 0.000 0.237 139 G HA3 0.232 4.195 3.960 0.005 0.000 0.237 139 G C -0.208 174.699 174.900 0.012 0.000 1.312 139 G CA 0.752 45.859 45.100 0.011 0.000 0.896 139 G HN 1.572 nan 8.290 nan 0.000 0.574 140 E N -0.224 119.984 120.200 0.014 0.000 2.343 140 E HA 0.649 5.002 4.350 0.005 0.000 0.270 140 E C -0.099 176.511 176.600 0.017 0.000 0.895 140 E CA -0.867 55.543 56.400 0.016 0.000 0.767 140 E CB 1.957 31.669 29.700 0.020 0.000 1.248 140 E HN 0.576 nan 8.360 nan 0.000 0.440 141 R N 0.547 121.057 120.500 0.018 0.000 2.740 141 R HA 0.703 5.046 4.340 0.005 0.000 0.282 141 R C -1.057 175.259 176.300 0.027 0.000 0.969 141 R CA -1.006 55.105 56.100 0.019 0.000 0.918 141 R CB 1.959 32.267 30.300 0.013 0.000 1.175 141 R HN 0.477 nan 8.270 nan 0.000 0.464 142 A N 2.022 124.863 122.820 0.035 0.000 2.276 142 A HA 0.479 4.801 4.320 0.005 0.000 0.316 142 A C -0.418 177.194 177.584 0.047 0.000 1.229 142 A CA -0.579 51.489 52.037 0.051 0.000 0.851 142 A CB 0.927 19.977 19.000 0.082 0.000 1.165 142 A HN 0.401 nan 8.150 nan 0.000 0.513 143 V N 4.871 124.809 119.914 0.040 0.000 2.313 143 V HA 0.315 4.438 4.120 0.005 0.000 0.278 143 V C -0.329 175.789 176.094 0.039 0.000 1.017 143 V CA -0.008 62.311 62.300 0.032 0.000 0.823 143 V CB 0.615 32.448 31.823 0.016 0.000 1.010 143 V HN 0.725 nan 8.190 nan 0.000 0.443 144 I N 3.997 124.602 120.570 0.058 0.000 2.330 144 I HA 0.383 4.555 4.170 0.005 0.000 0.289 144 I C 0.222 176.362 176.117 0.039 0.000 1.001 144 I CA -0.061 61.276 61.300 0.061 0.000 1.193 144 I CB 1.819 39.897 38.000 0.130 0.000 1.345 144 I HN 0.450 nan 8.210 nan 0.000 0.461 145 T N 7.493 122.049 114.554 0.003 0.000 2.743 145 T HA 0.497 4.850 4.350 0.005 0.000 0.292 145 T C -0.063 174.608 174.700 -0.049 0.000 0.972 145 T CA -0.458 61.631 62.100 -0.017 0.000 0.967 145 T CB 0.497 69.343 68.868 -0.037 0.000 0.926 145 T HN 0.277 nan 8.240 nan 0.000 0.459 146 L N 3.730 124.956 121.223 0.004 0.000 2.264 146 L HA 0.508 4.851 4.340 0.005 0.000 0.289 146 L C 0.044 176.903 176.870 -0.018 0.000 1.044 146 L CA -0.702 54.163 54.840 0.042 0.000 0.807 146 L CB 0.751 42.965 42.059 0.258 0.000 1.192 146 L HN 0.535 nan 8.230 nan 0.000 0.425 147 D N 3.173 123.432 120.400 -0.235 0.000 2.420 147 D HA 0.479 5.122 4.640 0.005 0.000 0.255 147 D C -0.334 175.933 176.300 -0.056 0.000 1.185 147 D CA -0.163 53.758 54.000 -0.131 0.000 0.904 147 D CB 1.625 42.323 40.800 -0.169 0.000 1.102 147 D HN 0.590 nan 8.370 nan 0.000 0.534 148 G N 2.088 110.962 108.800 0.122 0.000 2.495 148 G HA2 0.439 4.401 3.960 0.005 0.000 0.318 148 G HA3 0.439 4.401 3.960 0.005 0.000 0.318 148 G C -0.566 174.382 174.900 0.081 0.000 1.257 148 G CA -0.870 44.360 45.100 0.217 0.000 0.962 148 G HN 0.309 nan 8.290 nan 0.000 0.483 149 K N 0.759 121.207 120.400 0.080 0.000 2.412 149 K HA 0.184 4.507 4.320 0.005 0.000 0.281 149 K C -0.532 176.091 176.600 0.037 0.000 1.027 149 K CA -0.483 55.837 56.287 0.055 0.000 0.989 149 K CB 0.228 32.755 32.500 0.044 0.000 0.935 149 K HN 0.438 nan 8.250 nan 0.000 0.475 150 Y N 2.905 123.148 120.300 -0.095 0.000 2.496 150 Y HA 0.348 4.900 4.550 0.004 0.000 0.334 150 Y C 0.242 176.127 175.900 -0.024 0.000 1.080 150 Y CA -0.369 57.653 58.100 -0.131 0.000 1.355 150 Y CB 0.502 38.903 38.460 -0.098 0.000 1.193 150 Y HN 0.647 nan 8.280 nan 0.000 0.523 151 G N 8.927 117.485 108.800 -0.404 0.000 2.547 151 G HA2 0.415 4.377 3.960 0.005 0.000 0.327 151 G HA3 0.415 4.377 3.960 0.005 0.000 0.327 151 G C -3.008 171.507 174.900 -0.641 0.000 1.118 151 G CA -1.584 43.255 45.100 -0.433 0.000 1.022 151 G HN 0.536 nan 8.290 nan 0.000 0.464 152 P HA 0.241 nan 4.420 nan 0.000 0.274 152 P C -0.167 177.045 177.300 -0.148 0.000 1.231 152 P CA -0.089 62.717 63.100 -0.490 0.000 0.790 152 P CB 1.454 32.977 31.700 -0.296 0.000 0.951 153 T N 3.280 117.823 114.554 -0.018 0.000 2.770 153 T HA 0.312 4.665 4.350 0.005 0.000 0.297 153 T C -0.027 174.703 174.700 0.050 0.000 0.997 153 T CA -0.435 61.683 62.100 0.030 0.000 0.949 153 T CB 0.215 69.114 68.868 0.052 0.000 0.941 153 T HN 0.261 nan 8.240 nan 0.000 0.457 154 K N 3.266 123.701 120.400 0.058 0.000 2.318 154 K HA 0.584 4.907 4.320 0.005 0.000 0.249 154 K C -2.409 174.243 176.600 0.087 0.000 0.942 154 K CA -2.017 54.308 56.287 0.063 0.000 0.808 154 K CB 1.023 33.558 32.500 0.058 0.000 1.189 154 K HN 0.308 nan 8.250 nan 0.000 0.428 155 P HA -0.025 nan 4.420 nan 0.000 0.267 155 P C -0.889 176.464 177.300 0.088 0.000 1.201 155 P CA 0.040 63.137 63.100 -0.005 0.000 0.775 155 P CB 0.195 31.864 31.700 -0.051 0.000 0.854 156 F N 0.000 119.948 119.950 -0.003 0.000 2.286 156 F HA 0.000 4.529 4.527 0.004 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.003 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