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 1em9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVVIKTEGPA WTPLEPKLIT RLADTVRTKG LRSPITMAEV EALMSSPLLP DATA SEQUENCE HDVTNLMRVI LGPAPYALWM DAWGVQLQTV IAAATRDPRH PANGQGRGER DATA SEQUENCE TNLNRLKGLA DGMVGNPQGQ AALLRPGELV AITASALQAF REVARLA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.390 177.300 0.150 0.000 1.155 1 P CA 0.000 63.182 63.100 0.137 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 V N 0.225 120.205 119.914 0.111 0.000 2.604 2 V HA 0.770 4.893 4.120 0.005 0.000 0.305 2 V C -0.688 175.436 176.094 0.049 0.000 1.043 2 V CA -0.718 61.644 62.300 0.103 0.000 0.888 2 V CB 2.151 34.044 31.823 0.117 0.000 0.995 2 V HN 0.464 nan 8.190 nan 0.000 0.429 3 V N 5.463 125.397 119.914 0.033 0.000 2.656 3 V HA 0.553 4.676 4.120 0.005 0.000 0.307 3 V C -0.754 175.353 176.094 0.021 0.000 1.051 3 V CA -0.663 61.645 62.300 0.014 0.000 0.893 3 V CB 2.006 33.821 31.823 -0.013 0.000 0.999 3 V HN 0.688 nan 8.190 nan 0.000 0.426 4 I N 6.585 127.166 120.570 0.018 0.000 2.363 4 I HA 0.356 4.529 4.170 0.005 0.000 0.292 4 I C 0.593 176.717 176.117 0.012 0.000 1.075 4 I CA 0.273 61.585 61.300 0.019 0.000 1.333 4 I CB 0.308 38.319 38.000 0.018 0.000 1.415 4 I HN 0.662 nan 8.210 nan 0.000 0.502 5 K N 3.605 124.014 120.400 0.014 0.000 2.502 5 K HA 0.428 4.751 4.320 0.005 0.000 0.252 5 K C 1.263 177.869 176.600 0.010 0.000 1.043 5 K CA -0.671 55.621 56.287 0.009 0.000 0.999 5 K CB 0.814 33.320 32.500 0.009 0.000 1.343 5 K HN 0.416 nan 8.250 nan 0.000 0.513 6 T N 1.642 116.200 114.554 0.008 0.000 2.622 6 T HA -0.183 4.170 4.350 0.005 0.000 0.266 6 T C 1.564 176.271 174.700 0.011 0.000 1.047 6 T CA 1.782 63.887 62.100 0.008 0.000 1.159 6 T CB -0.255 68.616 68.868 0.006 0.000 0.863 6 T HN 0.689 nan 8.240 nan 0.000 0.422 7 E N 1.995 122.203 120.200 0.013 0.000 2.338 7 E HA 0.183 4.536 4.350 0.005 0.000 0.197 7 E C 1.237 177.848 176.600 0.018 0.000 1.007 7 E CA 0.933 57.342 56.400 0.015 0.000 0.849 7 E CB -0.239 29.471 29.700 0.016 0.000 0.774 7 E HN 0.610 nan 8.360 nan 0.000 0.506 8 G N 0.701 109.513 108.800 0.020 0.000 2.302 8 G HA2 0.042 4.005 3.960 0.005 0.000 0.264 8 G HA3 0.042 4.005 3.960 0.005 0.000 0.264 8 G C -2.997 171.922 174.900 0.031 0.000 1.335 8 G CA -0.700 44.415 45.100 0.024 0.000 0.982 8 G HN 0.014 nan 8.290 nan 0.000 0.473 9 P HA 0.514 nan 4.420 nan 0.000 0.271 9 P C -0.322 177.018 177.300 0.066 0.000 1.220 9 P CA 0.731 63.862 63.100 0.051 0.000 0.768 9 P CB 1.353 33.086 31.700 0.055 0.000 0.848 10 A N 3.187 126.053 122.820 0.076 0.000 2.454 10 A HA 0.591 4.914 4.320 0.005 0.000 0.302 10 A C -1.746 175.931 177.584 0.154 0.000 1.079 10 A CA -0.644 51.454 52.037 0.101 0.000 0.731 10 A CB 0.857 19.891 19.000 0.057 0.000 1.299 10 A HN 0.563 nan 8.150 nan 0.000 0.413 11 W N 1.780 123.081 121.300 0.002 0.000 2.315 11 W HA 0.620 5.283 4.660 0.004 0.000 0.316 11 W C -0.847 175.675 176.519 0.006 0.000 1.211 11 W CA 0.219 57.568 57.345 0.006 0.000 1.201 11 W CB 1.263 30.717 29.460 -0.009 0.000 1.184 11 W HN 0.529 nan 8.180 nan 0.000 0.544 12 T N 9.054 123.184 114.554 -0.706 0.000 2.890 12 T HA 0.283 4.636 4.350 0.005 0.000 0.295 12 T C -2.531 171.581 174.700 -0.980 0.000 0.993 12 T CA -1.176 60.453 62.100 -0.785 0.000 0.979 12 T CB 1.599 70.269 68.868 -0.330 0.000 0.967 12 T HN 0.238 nan 8.240 nan 0.000 0.441 13 P HA 0.198 nan 4.420 nan 0.000 0.272 13 P C -0.238 176.950 177.300 -0.185 0.000 1.223 13 P CA -0.493 62.305 63.100 -0.503 0.000 0.784 13 P CB 0.958 32.409 31.700 -0.415 0.000 0.923 14 L N 1.239 122.452 121.223 -0.015 0.000 2.461 14 L HA 0.080 4.423 4.340 0.005 0.000 0.272 14 L C 1.443 178.282 176.870 -0.051 0.000 1.197 14 L CA -0.073 54.748 54.840 -0.032 0.000 0.836 14 L CB -0.146 41.907 42.059 -0.010 0.000 1.105 14 L HN 0.500 nan 8.230 nan 0.000 0.477 15 E N 4.517 124.681 120.200 -0.060 0.000 2.493 15 E HA -0.043 4.310 4.350 0.005 0.000 0.255 15 E C -1.751 174.822 176.600 -0.045 0.000 0.999 15 E CA -1.183 55.183 56.400 -0.057 0.000 0.934 15 E CB 0.926 30.594 29.700 -0.054 0.000 0.940 15 E HN 0.313 nan 8.360 nan 0.000 0.473 16 P HA -0.214 nan 4.420 nan 0.000 0.216 16 P C 0.416 177.694 177.300 -0.037 0.000 1.150 16 P CA 1.608 64.690 63.100 -0.031 0.000 0.843 16 P CB 0.198 31.885 31.700 -0.022 0.000 0.787 17 K N -0.698 119.680 120.400 -0.036 0.000 2.097 17 K HA -0.077 4.246 4.320 0.005 0.000 0.206 17 K C 2.040 178.616 176.600 -0.040 0.000 1.049 17 K CA 1.120 57.386 56.287 -0.035 0.000 0.933 17 K CB -0.655 31.825 32.500 -0.032 0.000 0.717 17 K HN 0.194 nan 8.250 nan 0.000 0.442 18 L N 0.753 121.949 121.223 -0.045 0.000 2.156 18 L HA -0.119 4.224 4.340 0.005 0.000 0.208 18 L C 2.305 179.139 176.870 -0.061 0.000 1.095 18 L CA 0.858 55.668 54.840 -0.051 0.000 0.770 18 L CB -0.366 41.661 42.059 -0.053 0.000 0.914 18 L HN 0.176 nan 8.230 nan 0.000 0.439 19 I N -0.490 120.042 120.570 -0.063 0.000 2.202 19 I HA -0.248 3.925 4.170 0.005 0.000 0.242 19 I C 2.510 178.585 176.117 -0.070 0.000 1.091 19 I CA 1.463 62.717 61.300 -0.076 0.000 1.368 19 I CB -0.476 37.479 38.000 -0.075 0.000 1.058 19 I HN 0.216 nan 8.210 nan 0.000 0.410 20 T N 0.292 114.813 114.554 -0.055 0.000 2.746 20 T HA -0.226 4.127 4.350 0.005 0.000 0.267 20 T C 1.993 176.667 174.700 -0.043 0.000 1.039 20 T CA 1.439 63.511 62.100 -0.047 0.000 1.142 20 T CB -0.314 68.531 68.868 -0.038 0.000 0.866 20 T HN 0.278 nan 8.240 nan 0.000 0.444 21 R N 0.375 120.850 120.500 -0.042 0.000 2.083 21 R HA -0.093 4.250 4.340 0.005 0.000 0.237 21 R C 2.353 178.628 176.300 -0.040 0.000 1.137 21 R CA 1.307 57.384 56.100 -0.037 0.000 0.951 21 R CB -0.513 29.765 30.300 -0.037 0.000 0.851 21 R HN 0.272 nan 8.270 nan 0.000 0.434 22 L N 0.625 121.815 121.223 -0.055 0.000 2.093 22 L HA 0.010 4.353 4.340 0.005 0.000 0.208 22 L C 2.207 179.049 176.870 -0.047 0.000 1.085 22 L CA 2.063 56.866 54.840 -0.061 0.000 0.755 22 L CB -0.843 41.158 42.059 -0.097 0.000 0.904 22 L HN 0.272 nan 8.230 nan 0.000 0.435 23 A N -0.664 122.126 122.820 -0.051 0.000 1.908 23 A HA -0.238 4.085 4.320 0.005 0.000 0.218 23 A C 2.006 179.576 177.584 -0.022 0.000 1.181 23 A CA 2.005 54.018 52.037 -0.040 0.000 0.627 23 A CB -0.801 18.169 19.000 -0.050 0.000 0.818 23 A HN 0.566 nan 8.150 nan 0.000 0.445 24 D N -0.651 119.735 120.400 -0.023 0.000 2.097 24 D HA -0.092 4.551 4.640 0.005 0.000 0.197 24 D C 2.030 178.326 176.300 -0.006 0.000 0.984 24 D CA 1.858 55.849 54.000 -0.014 0.000 0.826 24 D CB -0.719 40.071 40.800 -0.016 0.000 0.973 24 D HN 0.402 nan 8.370 nan 0.000 0.460 25 T N 1.112 115.661 114.554 -0.009 0.000 2.684 25 T HA -0.112 4.241 4.350 0.005 0.000 0.267 25 T C 2.300 177.010 174.700 0.018 0.000 1.036 25 T CA 0.800 62.900 62.100 0.001 0.000 1.148 25 T CB -0.395 68.468 68.868 -0.007 0.000 0.863 25 T HN -0.031 nan 8.240 nan 0.000 0.436 26 V N 1.312 121.240 119.914 0.024 0.000 2.343 26 V HA -0.173 3.950 4.120 0.005 0.000 0.247 26 V C 2.626 178.741 176.094 0.036 0.000 1.051 26 V CA 1.807 64.138 62.300 0.053 0.000 1.036 26 V CB -0.583 31.281 31.823 0.069 0.000 0.654 26 V HN 0.370 nan 8.190 nan 0.000 0.451 27 R N 0.215 120.726 120.500 0.019 0.000 2.075 27 R HA -0.155 4.188 4.340 0.005 0.000 0.232 27 R C 2.470 178.777 176.300 0.011 0.000 1.126 27 R CA 2.062 58.169 56.100 0.012 0.000 0.963 27 R CB -0.349 29.953 30.300 0.003 0.000 0.858 27 R HN 0.714 nan 8.270 nan 0.000 0.435 28 T N -1.420 113.140 114.554 0.010 0.000 2.894 28 T HA 0.069 4.422 4.350 0.005 0.000 0.258 28 T C 1.652 176.360 174.700 0.012 0.000 1.043 28 T CA 0.450 62.555 62.100 0.008 0.000 1.141 28 T CB 0.119 68.989 68.868 0.004 0.000 0.873 28 T HN 0.050 nan 8.240 nan 0.000 0.449 29 K N 1.293 121.703 120.400 0.017 0.000 2.334 29 K HA 0.395 4.718 4.320 0.005 0.000 0.195 29 K C 1.316 177.933 176.600 0.028 0.000 1.045 29 K CA 0.713 57.013 56.287 0.022 0.000 1.004 29 K CB 0.151 32.665 32.500 0.023 0.000 0.837 29 K HN 0.672 nan 8.250 nan 0.000 0.510 30 G N 0.931 109.752 108.800 0.034 0.000 2.662 30 G HA2 -0.210 3.753 3.960 0.005 0.000 0.686 30 G HA3 -0.210 3.753 3.960 0.005 0.000 0.686 30 G C 0.406 175.341 174.900 0.059 0.000 1.271 30 G CA -0.512 44.610 45.100 0.036 0.000 0.816 30 G HN 0.069 nan 8.290 nan 0.000 0.608 31 L N -0.188 121.063 121.223 0.047 0.000 2.141 31 L HA 0.044 4.387 4.340 0.005 0.000 0.209 31 L C 2.709 179.611 176.870 0.053 0.000 1.094 31 L CA 1.295 56.168 54.840 0.054 0.000 0.763 31 L CB -0.237 41.781 42.059 -0.067 0.000 0.908 31 L HN 0.570 nan 8.230 nan 0.000 0.437 32 R N -0.414 120.102 120.500 0.028 0.000 2.449 32 R HA 0.104 4.447 4.340 0.005 0.000 0.262 32 R C 0.532 176.860 176.300 0.046 0.000 1.006 32 R CA -0.151 55.967 56.100 0.031 0.000 1.104 32 R CB 0.226 30.532 30.300 0.009 0.000 1.206 32 R HN 0.071 nan 8.270 nan 0.000 0.538 33 S N 0.976 116.713 115.700 0.061 0.000 2.525 33 S HA 0.234 4.707 4.470 0.005 0.000 0.278 33 S C -1.764 172.872 174.600 0.061 0.000 1.234 33 S CA -1.799 56.432 58.200 0.052 0.000 1.058 33 S CB 1.288 64.515 63.200 0.045 0.000 0.983 33 S HN -0.091 nan 8.310 nan 0.000 0.495 34 P HA -0.025 nan 4.420 nan 0.000 0.220 34 P C 1.111 178.433 177.300 0.036 0.000 1.148 34 P CA 0.941 64.067 63.100 0.043 0.000 0.803 34 P CB 0.051 31.769 31.700 0.030 0.000 0.782 35 I N -1.319 119.269 120.570 0.030 0.000 2.163 35 I HA -0.230 3.943 4.170 0.005 0.000 0.240 35 I C 2.069 178.197 176.117 0.019 0.000 1.081 35 I CA 1.638 62.950 61.300 0.019 0.000 1.353 35 I CB -1.248 36.760 38.000 0.015 0.000 1.054 35 I HN -0.013 nan 8.210 nan 0.000 0.407 36 T N 0.850 115.429 114.554 0.040 0.000 2.622 36 T HA -0.269 4.084 4.350 0.005 0.000 0.266 36 T C 1.862 176.581 174.700 0.033 0.000 1.047 36 T CA 1.836 63.966 62.100 0.049 0.000 1.159 36 T CB -0.331 68.612 68.868 0.125 0.000 0.863 36 T HN 0.181 nan 8.240 nan 0.000 0.422 37 M N 1.787 121.447 119.600 0.100 0.000 2.089 37 M HA -0.099 4.384 4.480 0.005 0.000 0.257 37 M C 2.327 178.631 176.300 0.006 0.000 1.071 37 M CA 1.829 57.191 55.300 0.103 0.000 1.096 37 M CB -0.924 31.761 32.600 0.140 0.000 1.330 37 M HN 0.252 nan 8.290 nan 0.000 0.403 38 A N -0.980 121.845 122.820 0.009 0.000 1.908 38 A HA -0.243 4.080 4.320 0.005 0.000 0.218 38 A C 2.145 179.704 177.584 -0.040 0.000 1.181 38 A CA 2.123 54.154 52.037 -0.010 0.000 0.627 38 A CB -1.003 17.996 19.000 -0.001 0.000 0.818 38 A HN 0.700 nan 8.150 nan 0.000 0.445 39 E N -0.416 119.753 120.200 -0.051 0.000 2.072 39 E HA -0.115 4.238 4.350 0.005 0.000 0.191 39 E C 1.896 178.421 176.600 -0.126 0.000 0.985 39 E CA 1.289 57.645 56.400 -0.074 0.000 0.801 39 E CB -0.104 29.558 29.700 -0.064 0.000 0.750 39 E HN 0.316 nan 8.360 nan 0.000 0.452 40 V N 1.200 120.994 119.914 -0.200 0.000 2.295 40 V HA -0.261 3.862 4.120 0.005 0.000 0.246 40 V C 2.088 178.046 176.094 -0.226 0.000 1.049 40 V CA 2.198 64.298 62.300 -0.334 0.000 1.024 40 V CB -0.526 30.860 31.823 -0.729 0.000 0.648 40 V HN 0.296 nan 8.190 nan 0.000 0.447 41 E N 0.108 120.217 120.200 -0.152 0.000 2.085 41 E HA -0.232 4.121 4.350 0.005 0.000 0.194 41 E C 2.304 178.867 176.600 -0.062 0.000 0.994 41 E CA 1.395 57.748 56.400 -0.078 0.000 0.801 41 E CB -0.363 29.319 29.700 -0.030 0.000 0.743 41 E HN 0.613 nan 8.360 nan 0.000 0.453 42 A N 0.931 123.713 122.820 -0.064 0.000 1.877 42 A HA -0.178 4.145 4.320 0.005 0.000 0.216 42 A C 2.125 179.675 177.584 -0.056 0.000 1.186 42 A CA 1.093 53.101 52.037 -0.049 0.000 0.620 42 A CB -0.543 18.429 19.000 -0.046 0.000 0.822 42 A HN 0.222 nan 8.150 nan 0.000 0.443 43 L N -0.751 120.424 121.223 -0.081 0.000 2.201 43 L HA 0.049 4.392 4.340 0.005 0.000 0.212 43 L C 1.922 178.752 176.870 -0.067 0.000 1.105 43 L CA 1.552 56.344 54.840 -0.080 0.000 0.775 43 L CB -0.387 41.605 42.059 -0.111 0.000 0.913 43 L HN 0.429 nan 8.230 nan 0.000 0.440 44 M N -1.591 117.967 119.600 -0.070 0.000 2.549 44 M HA 0.092 4.575 4.480 0.005 0.000 0.273 44 M C 1.628 177.921 176.300 -0.010 0.000 1.213 44 M CA 0.258 55.534 55.300 -0.040 0.000 0.976 44 M CB -0.041 32.529 32.600 -0.051 0.000 1.457 44 M HN 0.301 nan 8.290 nan 0.000 0.485 45 S N -0.851 114.841 115.700 -0.014 0.000 2.461 45 S HA 0.014 4.487 4.470 0.005 0.000 0.228 45 S C 0.969 175.574 174.600 0.009 0.000 1.005 45 S CA 0.056 58.256 58.200 -0.001 0.000 0.942 45 S CB -0.244 62.951 63.200 -0.008 0.000 0.776 45 S HN 0.452 nan 8.310 nan 0.000 0.514 46 S N 1.917 117.623 115.700 0.010 0.000 2.451 46 S HA 0.619 5.092 4.470 0.005 0.000 0.301 46 S C -3.155 171.469 174.600 0.039 0.000 1.116 46 S CA -1.828 56.385 58.200 0.021 0.000 1.093 46 S CB 0.867 64.075 63.200 0.013 0.000 1.017 46 S HN 0.002 nan 8.310 nan 0.000 0.482 47 P HA 0.097 nan 4.420 nan 0.000 0.260 47 P C -0.900 176.455 177.300 0.091 0.000 1.172 47 P CA 0.320 63.465 63.100 0.074 0.000 0.760 47 P CB 0.186 31.930 31.700 0.074 0.000 0.773 48 L N 3.122 124.408 121.223 0.105 0.000 2.322 48 L HA 0.485 4.828 4.340 0.005 0.000 0.269 48 L C 0.458 177.421 176.870 0.156 0.000 1.012 48 L CA -1.147 53.767 54.840 0.124 0.000 0.815 48 L CB 0.945 43.056 42.059 0.086 0.000 1.295 48 L HN 0.176 nan 8.230 nan 0.000 0.438 49 L N 1.420 122.750 121.223 0.178 0.000 2.416 49 L HA 0.321 4.664 4.340 0.005 0.000 0.262 49 L C -1.578 175.401 176.870 0.181 0.000 1.093 49 L CA -1.593 53.352 54.840 0.175 0.000 0.801 49 L CB 0.762 42.912 42.059 0.152 0.000 1.191 49 L HN 0.328 nan 8.230 nan 0.000 0.459 50 P HA -0.220 nan 4.420 nan 0.000 0.215 50 P C 1.416 178.815 177.300 0.164 0.000 1.157 50 P CA 1.424 64.704 63.100 0.299 0.000 0.874 50 P CB 0.069 31.974 31.700 0.341 0.000 0.790 51 H N -0.252 118.832 119.070 0.024 0.000 2.353 51 H HA -0.156 4.403 4.556 0.005 0.000 0.298 51 H C 1.567 176.873 175.328 -0.036 0.000 1.103 51 H CA 2.102 58.113 56.048 -0.061 0.000 1.293 51 H CB -0.570 29.048 29.762 -0.240 0.000 1.372 51 H HN 0.032 nan 8.280 nan 0.000 0.501 52 D N -0.100 120.310 120.400 0.016 0.000 2.084 52 D HA -0.158 4.485 4.640 0.005 0.000 0.194 52 D C 2.511 178.731 176.300 -0.133 0.000 0.990 52 D CA 2.033 56.033 54.000 0.002 0.000 0.826 52 D CB -0.656 40.232 40.800 0.146 0.000 0.971 52 D HN 0.470 nan 8.370 nan 0.000 0.453 53 V N 0.375 120.213 119.914 -0.127 0.000 2.295 53 V HA -0.214 3.909 4.120 0.005 0.000 0.246 53 V C 2.525 178.350 176.094 -0.448 0.000 1.049 53 V CA 2.587 64.727 62.300 -0.266 0.000 1.024 53 V CB -1.665 30.014 31.823 -0.240 0.000 0.648 53 V HN 0.228 nan 8.190 nan 0.000 0.447 54 T N -1.444 112.928 114.554 -0.303 0.000 2.746 54 T HA -0.188 4.165 4.350 0.005 0.000 0.267 54 T C 1.871 176.404 174.700 -0.278 0.000 1.039 54 T CA 1.819 63.804 62.100 -0.192 0.000 1.142 54 T CB -0.860 68.063 68.868 0.091 0.000 0.866 54 T HN 0.532 nan 8.240 nan 0.000 0.444 55 N N 1.095 119.604 118.700 -0.317 0.000 2.331 55 N HA 0.039 4.782 4.740 0.005 0.000 0.180 55 N C 1.831 177.148 175.510 -0.322 0.000 1.019 55 N CA 0.860 53.710 53.050 -0.333 0.000 0.881 55 N CB -0.273 37.984 38.487 -0.385 0.000 0.972 55 N HN 0.323 nan 8.380 nan 0.000 0.435 56 L N 1.003 122.033 121.223 -0.321 0.000 2.027 56 L HA -0.018 4.325 4.340 0.005 0.000 0.206 56 L C 2.077 178.729 176.870 -0.363 0.000 1.074 56 L CA 1.513 56.176 54.840 -0.294 0.000 0.745 56 L CB -0.478 41.417 42.059 -0.273 0.000 0.898 56 L HN -0.020 nan 8.230 nan 0.000 0.433 57 M N -0.638 118.648 119.600 -0.523 0.000 2.175 57 M HA -0.134 4.349 4.480 0.005 0.000 0.264 57 M C 2.470 178.498 176.300 -0.452 0.000 1.063 57 M CA 1.465 56.428 55.300 -0.562 0.000 1.119 57 M CB -1.287 30.602 32.600 -1.184 0.000 1.377 57 M HN 0.351 nan 8.290 nan 0.000 0.415 58 R N 0.111 120.176 120.500 -0.726 0.000 2.105 58 R HA -0.118 4.225 4.340 0.005 0.000 0.239 58 R C 2.009 178.002 176.300 -0.512 0.000 1.135 58 R CA 1.405 56.849 56.100 -1.094 0.000 0.967 58 R CB -0.034 29.651 30.300 -1.025 0.000 0.861 58 R HN 0.195 nan 8.270 nan 0.000 0.442 59 V N 1.713 121.415 119.914 -0.354 0.000 2.346 59 V HA -0.196 3.926 4.120 0.005 0.000 0.244 59 V C 2.214 178.213 176.094 -0.159 0.000 1.037 59 V CA 1.900 64.069 62.300 -0.219 0.000 1.029 59 V CB -0.319 31.397 31.823 -0.178 0.000 0.663 59 V HN 0.520 nan 8.190 nan 0.000 0.454 60 I N -2.097 118.379 120.570 -0.157 0.000 2.928 60 I HA 0.113 4.286 4.170 0.005 0.000 0.266 60 I C 0.632 176.728 176.117 -0.035 0.000 1.234 60 I CA 0.891 62.137 61.300 -0.089 0.000 1.483 60 I CB -0.089 37.856 38.000 -0.092 0.000 1.097 60 I HN 0.072 nan 8.210 nan 0.000 0.455 61 L N 1.501 122.697 121.223 -0.045 0.000 2.334 61 L HA 0.667 5.010 4.340 0.005 0.000 0.272 61 L C 0.832 177.716 176.870 0.024 0.000 1.020 61 L CA -0.846 54.012 54.840 0.029 0.000 0.812 61 L CB 1.350 43.470 42.059 0.101 0.000 1.264 61 L HN 0.066 nan 8.230 nan 0.000 0.439 62 G N 0.786 109.616 108.800 0.051 0.000 2.634 62 G HA2 0.239 4.202 3.960 0.005 0.000 0.255 62 G HA3 0.239 4.202 3.960 0.005 0.000 0.255 62 G C -2.006 172.951 174.900 0.095 0.000 1.205 62 G CA -0.843 44.286 45.100 0.048 0.000 0.884 62 G HN 0.444 nan 8.290 nan 0.000 0.549 63 P HA -0.166 nan 4.420 nan 0.000 0.215 63 P C 2.153 179.544 177.300 0.152 0.000 1.157 63 P CA 2.420 65.597 63.100 0.128 0.000 0.874 63 P CB 0.148 31.896 31.700 0.080 0.000 0.790 64 A N -0.395 122.485 122.820 0.100 0.000 1.845 64 A HA -0.103 4.220 4.320 0.005 0.000 0.215 64 A C 0.022 177.664 177.584 0.096 0.000 1.195 64 A CA 2.065 54.150 52.037 0.081 0.000 0.616 64 A CB -2.326 16.705 19.000 0.051 0.000 0.832 64 A HN 0.187 nan 8.150 nan 0.000 0.443 65 P HA -0.189 nan 4.420 nan 0.000 0.216 65 P C 1.393 178.811 177.300 0.197 0.000 1.150 65 P CA 1.304 64.470 63.100 0.110 0.000 0.837 65 P CB -0.160 31.591 31.700 0.085 0.000 0.786 66 Y N 0.673 121.033 120.300 0.101 0.000 2.242 66 Y HA -0.111 4.442 4.550 0.006 0.000 0.291 66 Y C 2.295 178.332 175.900 0.228 0.000 1.137 66 Y CA 1.225 59.419 58.100 0.157 0.000 1.181 66 Y CB -1.045 37.459 38.460 0.073 0.000 0.989 66 Y HN -0.130 nan 8.280 nan 0.000 0.527 67 A N -0.226 122.617 122.820 0.039 0.000 1.930 67 A HA -0.144 4.179 4.320 0.005 0.000 0.217 67 A C 2.168 179.731 177.584 -0.035 0.000 1.175 67 A CA 1.618 53.626 52.037 -0.048 0.000 0.627 67 A CB -1.088 17.929 19.000 0.027 0.000 0.815 67 A HN 0.507 nan 8.150 nan 0.000 0.443 68 L N -1.749 119.490 121.223 0.027 0.000 2.056 68 L HA -0.057 4.286 4.340 0.005 0.000 0.207 68 L C 2.153 179.040 176.870 0.029 0.000 1.078 68 L CA 2.047 56.899 54.840 0.020 0.000 0.749 68 L CB -0.711 41.368 42.059 0.033 0.000 0.901 68 L HN 0.651 nan 8.230 nan 0.000 0.433 69 W N 0.022 121.278 121.300 -0.074 0.000 2.338 69 W HA -0.263 4.401 4.660 0.007 0.000 0.304 69 W C 2.320 178.819 176.519 -0.033 0.000 1.212 69 W CA 2.166 59.487 57.345 -0.040 0.000 1.264 69 W CB -0.202 29.255 29.460 -0.005 0.000 1.142 69 W HN 0.117 nan 8.180 nan 0.000 0.512 70 M N 0.290 119.814 119.600 -0.127 0.000 2.159 70 M HA -0.226 4.257 4.480 0.005 0.000 0.263 70 M C 1.533 177.700 176.300 -0.222 0.000 1.063 70 M CA 1.974 57.122 55.300 -0.254 0.000 1.110 70 M CB -0.697 31.795 32.600 -0.180 0.000 1.374 70 M HN -0.075 nan 8.290 nan 0.000 0.411 71 D N 0.452 120.756 120.400 -0.161 0.000 2.117 71 D HA -0.056 4.587 4.640 0.005 0.000 0.198 71 D C 1.991 178.198 176.300 -0.155 0.000 0.982 71 D CA 1.527 55.450 54.000 -0.128 0.000 0.828 71 D CB -0.245 40.505 40.800 -0.083 0.000 0.967 71 D HN 0.315 nan 8.370 nan 0.000 0.464 72 A N 0.437 123.151 122.820 -0.176 0.000 1.902 72 A HA -0.176 4.147 4.320 0.005 0.000 0.217 72 A C 2.116 179.588 177.584 -0.185 0.000 1.181 72 A CA 1.255 53.196 52.037 -0.160 0.000 0.623 72 A CB -1.111 17.808 19.000 -0.135 0.000 0.818 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 W N 0.849 121.771 121.300 -0.630 0.000 2.355 73 W HA -0.058 4.606 4.660 0.006 0.000 0.309 73 W C 2.278 178.581 176.519 -0.359 0.000 1.206 73 W CA 1.588 58.550 57.345 -0.639 0.000 1.284 73 W CB -0.859 27.876 29.460 -1.208 0.000 1.145 73 W HN 0.259 nan 8.180 nan 0.000 0.502 74 G N 0.210 108.819 108.800 -0.319 0.000 2.476 74 G HA2 -0.302 3.661 3.960 0.005 0.000 0.218 74 G HA3 -0.302 3.661 3.960 0.005 0.000 0.218 74 G C 1.514 176.250 174.900 -0.274 0.000 1.164 74 G CA 2.007 46.898 45.100 -0.348 0.000 0.768 74 G HN 0.218 nan 8.290 nan 0.000 0.560 75 V N 0.428 120.228 119.914 -0.191 0.000 2.295 75 V HA -0.203 3.920 4.120 0.005 0.000 0.246 75 V C 3.037 179.051 176.094 -0.134 0.000 1.049 75 V CA 1.993 64.211 62.300 -0.138 0.000 1.024 75 V CB -0.440 31.325 31.823 -0.097 0.000 0.648 75 V HN 0.314 nan 8.190 nan 0.000 0.447 76 Q N -0.360 119.363 119.800 -0.129 0.000 2.096 76 Q HA -0.149 4.194 4.340 0.005 0.000 0.204 76 Q C 2.298 178.214 176.000 -0.140 0.000 0.982 76 Q CA 1.645 57.398 55.803 -0.084 0.000 0.850 76 Q CB -0.505 28.233 28.738 -0.000 0.000 0.901 76 Q HN 0.559 nan 8.270 nan 0.000 0.422 77 L N 0.586 121.636 121.223 -0.288 0.000 2.083 77 L HA -0.230 4.113 4.340 0.005 0.000 0.209 77 L C 2.596 179.331 176.870 -0.225 0.000 1.083 77 L CA 1.205 55.850 54.840 -0.325 0.000 0.752 77 L CB -0.434 41.273 42.059 -0.586 0.000 0.899 77 L HN 0.231 nan 8.230 nan 0.000 0.433 78 Q N 0.367 120.042 119.800 -0.207 0.000 2.124 78 Q HA -0.193 4.150 4.340 0.005 0.000 0.202 78 Q C 2.177 178.107 176.000 -0.117 0.000 0.977 78 Q CA 2.558 58.269 55.803 -0.154 0.000 0.850 78 Q CB -0.504 28.154 28.738 -0.134 0.000 0.901 78 Q HN 0.578 nan 8.270 nan 0.000 0.429 79 T N -2.858 111.637 114.554 -0.098 0.000 2.833 79 T HA -0.079 4.274 4.350 0.005 0.000 0.269 79 T C 1.825 176.484 174.700 -0.069 0.000 1.054 79 T CA 1.289 63.349 62.100 -0.066 0.000 1.135 79 T CB -0.662 68.183 68.868 -0.038 0.000 0.869 79 T HN 0.069 nan 8.240 nan 0.000 0.466 80 V N 1.691 121.554 119.914 -0.084 0.000 2.358 80 V HA -0.081 4.042 4.120 0.005 0.000 0.246 80 V C 2.767 178.737 176.094 -0.207 0.000 1.047 80 V CA 1.216 63.453 62.300 -0.105 0.000 1.035 80 V CB -0.603 31.175 31.823 -0.076 0.000 0.658 80 V HN 0.450 nan 8.190 nan 0.000 0.452 81 I N 0.672 121.140 120.570 -0.171 0.000 2.226 81 I HA -0.202 3.971 4.170 0.005 0.000 0.245 81 I C 2.700 178.726 176.117 -0.150 0.000 1.100 81 I CA 1.904 63.103 61.300 -0.169 0.000 1.374 81 I CB -1.648 36.269 38.000 -0.139 0.000 1.057 81 I HN 0.310 nan 8.210 nan 0.000 0.413 82 A N 0.905 123.654 122.820 -0.117 0.000 1.902 82 A HA -0.113 4.210 4.320 0.005 0.000 0.217 82 A C 2.573 180.107 177.584 -0.085 0.000 1.181 82 A CA 2.026 54.012 52.037 -0.085 0.000 0.623 82 A CB -0.734 18.229 19.000 -0.063 0.000 0.818 82 A HN 0.412 nan 8.150 nan 0.000 0.443 83 A N -0.302 122.457 122.820 -0.102 0.000 1.898 83 A HA 0.239 4.562 4.320 0.005 0.000 0.216 83 A C 2.448 179.945 177.584 -0.145 0.000 1.181 83 A CA 1.843 53.843 52.037 -0.063 0.000 0.620 83 A CB -0.914 18.102 19.000 0.026 0.000 0.819 83 A HN 1.059 nan 8.150 nan 0.000 0.442 84 A N -1.243 121.329 122.820 -0.414 0.000 2.067 84 A HA 0.005 4.328 4.320 0.005 0.000 0.219 84 A C 2.169 179.669 177.584 -0.139 0.000 1.158 84 A CA 2.006 53.800 52.037 -0.405 0.000 0.661 84 A CB -0.847 17.854 19.000 -0.498 0.000 0.801 84 A HN 0.410 nan 8.150 nan 0.000 0.452 85 T N -0.612 113.873 114.554 -0.115 0.000 2.937 85 T HA -0.027 4.326 4.350 0.005 0.000 0.260 85 T C 2.025 176.704 174.700 -0.034 0.000 1.051 85 T CA 0.862 62.923 62.100 -0.064 0.000 1.141 85 T CB -0.101 68.730 68.868 -0.063 0.000 0.879 85 T HN 0.351 nan 8.240 nan 0.000 0.459 86 R N 1.362 121.845 120.500 -0.027 0.000 2.127 86 R HA 0.155 4.498 4.340 0.005 0.000 0.217 86 R C 0.300 176.608 176.300 0.014 0.000 1.074 86 R CA 0.601 56.697 56.100 -0.006 0.000 0.991 86 R CB -0.298 30.001 30.300 -0.002 0.000 0.895 86 R HN 0.303 nan 8.270 nan 0.000 0.450 87 D N 0.948 121.368 120.400 0.033 0.000 2.462 87 D HA 0.166 4.809 4.640 0.005 0.000 0.245 87 D C -1.765 174.577 176.300 0.069 0.000 1.122 87 D CA -2.480 51.555 54.000 0.059 0.000 0.864 87 D CB 1.898 42.755 40.800 0.095 0.000 1.098 87 D HN -0.144 nan 8.370 nan 0.000 0.541 88 P HA -0.129 nan 4.420 nan 0.000 0.219 88 P C 0.871 178.205 177.300 0.057 0.000 1.146 88 P CA 0.536 63.659 63.100 0.040 0.000 0.808 88 P CB 0.471 32.184 31.700 0.023 0.000 0.779 89 R N -1.194 119.341 120.500 0.058 0.000 2.313 89 R HA 0.040 4.383 4.340 0.005 0.000 0.199 89 R C 1.141 177.479 176.300 0.063 0.000 0.958 89 R CA -0.190 55.939 56.100 0.047 0.000 1.047 89 R CB -1.740 28.574 30.300 0.024 0.000 0.955 89 R HN 0.448 nan 8.270 nan 0.000 0.481 90 H N 3.593 122.664 119.070 0.003 0.000 3.034 90 H HA -0.007 4.548 4.556 -0.002 0.000 0.324 90 H C -1.247 174.086 175.328 0.007 0.000 1.015 90 H CA -0.987 55.063 56.048 0.004 0.000 1.429 90 H CB 1.369 31.132 29.762 0.001 0.000 1.429 90 H HN -0.075 nan 8.280 nan 0.000 0.585 91 P HA -0.151 nan 4.420 nan 0.000 0.220 91 P C 0.896 178.273 177.300 0.129 0.000 1.144 91 P CA 1.506 64.593 63.100 -0.022 0.000 0.800 91 P CB 0.028 31.661 31.700 -0.112 0.000 0.772 92 A N -1.127 121.926 122.820 0.388 0.000 2.167 92 A HA -0.021 4.302 4.320 0.005 0.000 0.214 92 A C 1.142 178.807 177.584 0.135 0.000 1.151 92 A CA 0.394 52.580 52.037 0.249 0.000 0.735 92 A CB -0.660 18.473 19.000 0.221 0.000 0.802 92 A HN 0.200 nan 8.150 nan 0.000 0.467 93 N N 0.221 119.006 118.700 0.142 0.000 2.509 93 N HA 0.415 5.158 4.740 0.005 0.000 0.287 93 N C 0.302 175.845 175.510 0.055 0.000 1.121 93 N CA 0.396 53.489 53.050 0.071 0.000 0.977 93 N CB 1.216 39.742 38.487 0.065 0.000 1.167 93 N HN 0.204 nan 8.380 nan 0.000 0.476 94 G N -0.029 108.793 108.800 0.036 0.000 2.537 94 G HA2 0.055 4.018 3.960 0.005 0.000 0.273 94 G HA3 0.055 4.018 3.960 0.005 0.000 0.273 94 G C 0.809 175.725 174.900 0.026 0.000 1.189 94 G CA -0.247 44.871 45.100 0.029 0.000 0.881 94 G HN 0.427 nan 8.290 nan 0.000 0.535 95 Q N 0.309 120.122 119.800 0.022 0.000 2.170 95 Q HA -0.040 4.303 4.340 0.005 0.000 0.203 95 Q C 1.586 177.595 176.000 0.015 0.000 0.976 95 Q CA 0.964 56.778 55.803 0.018 0.000 0.858 95 Q CB -0.474 28.273 28.738 0.015 0.000 0.907 95 Q HN 0.513 nan 8.270 nan 0.000 0.433 96 G N 0.474 109.282 108.800 0.013 0.000 2.467 96 G HA2 0.141 4.104 3.960 0.005 0.000 0.257 96 G HA3 0.141 4.104 3.960 0.005 0.000 0.257 96 G C 0.623 175.528 174.900 0.009 0.000 1.227 96 G CA -0.417 44.689 45.100 0.010 0.000 0.835 96 G HN 0.170 nan 8.290 nan 0.000 0.556 97 R N 1.016 121.520 120.500 0.007 0.000 2.153 97 R HA -0.140 4.203 4.340 0.005 0.000 0.252 97 R C 1.800 178.102 176.300 0.003 0.000 1.158 97 R CA 1.736 57.838 56.100 0.005 0.000 0.975 97 R CB -0.288 30.014 30.300 0.003 0.000 0.871 97 R HN 0.527 nan 8.270 nan 0.000 0.450 98 G N -0.473 108.328 108.800 0.003 0.000 4.084 98 G HA2 0.103 4.066 3.960 0.005 0.000 0.293 98 G HA3 0.103 4.066 3.960 0.005 0.000 0.293 98 G C -0.368 174.533 174.900 0.002 0.000 1.303 98 G CA -0.357 44.743 45.100 0.001 0.000 1.289 98 G HN 0.363 nan 8.290 nan 0.000 0.609 99 E N 0.359 120.562 120.200 0.005 0.000 2.968 99 E HA 0.117 4.470 4.350 0.005 0.000 0.202 99 E C 0.207 176.812 176.600 0.007 0.000 0.979 99 E CA -0.567 55.837 56.400 0.008 0.000 1.192 99 E CB 0.867 30.575 29.700 0.013 0.000 1.059 99 E HN 0.102 nan 8.360 nan 0.000 0.470 100 R N 1.096 121.596 120.500 -0.001 0.000 2.539 100 R HA 0.244 4.587 4.340 0.005 0.000 0.275 100 R C 0.416 176.706 176.300 -0.016 0.000 1.077 100 R CA 0.134 56.229 56.100 -0.008 0.000 1.097 100 R CB 0.329 30.618 30.300 -0.017 0.000 1.018 100 R HN -0.034 nan 8.270 nan 0.000 0.483 101 T N 1.954 116.491 114.554 -0.028 0.000 2.816 101 T HA 0.330 4.683 4.350 0.005 0.000 0.282 101 T C 0.389 175.056 174.700 -0.055 0.000 0.993 101 T CA -0.666 61.413 62.100 -0.035 0.000 0.994 101 T CB 0.576 69.420 68.868 -0.041 0.000 1.025 101 T HN 0.705 nan 8.240 nan 0.000 0.529 102 N N -0.712 117.954 118.700 -0.057 0.000 2.732 102 N HA 0.319 5.062 4.740 0.005 0.000 0.259 102 N C 0.153 175.612 175.510 -0.084 0.000 1.402 102 N CA -0.941 52.068 53.050 -0.069 0.000 0.829 102 N CB 0.470 38.926 38.487 -0.052 0.000 1.495 102 N HN 0.355 nan 8.380 nan 0.000 0.511 103 L N 0.312 121.474 121.223 -0.102 0.000 2.127 103 L HA 0.033 4.376 4.340 0.005 0.000 0.211 103 L C 1.223 178.022 176.870 -0.118 0.000 1.089 103 L CA 1.764 56.522 54.840 -0.137 0.000 0.757 103 L CB -0.890 41.083 42.059 -0.144 0.000 0.899 103 L HN 0.632 nan 8.230 nan 0.000 0.434 104 N N -0.231 118.423 118.700 -0.077 0.000 2.120 104 N HA -0.155 4.588 4.740 0.005 0.000 0.188 104 N C 1.937 177.427 175.510 -0.034 0.000 1.024 104 N CA 1.331 54.350 53.050 -0.051 0.000 0.852 104 N CB -0.175 38.291 38.487 -0.034 0.000 1.003 104 N HN 0.418 nan 8.380 nan 0.000 0.424 105 R N 0.623 121.104 120.500 -0.031 0.000 2.066 105 R HA 0.078 4.421 4.340 0.005 0.000 0.232 105 R C 2.291 178.592 176.300 0.001 0.000 1.131 105 R CA 0.712 56.807 56.100 -0.008 0.000 0.955 105 R CB -0.389 29.907 30.300 -0.007 0.000 0.851 105 R HN 0.188 nan 8.270 nan 0.000 0.432 106 L N 0.769 121.970 121.223 -0.037 0.000 2.187 106 L HA -0.177 4.166 4.340 0.005 0.000 0.213 106 L C 1.787 178.638 176.870 -0.030 0.000 1.100 106 L CA 1.410 56.226 54.840 -0.039 0.000 0.765 106 L CB -0.293 41.690 42.059 -0.127 0.000 0.904 106 L HN 0.186 nan 8.230 nan 0.000 0.437 107 K N -0.170 120.187 120.400 -0.072 0.000 2.404 107 K HA 0.147 4.470 4.320 0.005 0.000 0.194 107 K C 1.000 177.685 176.600 0.142 0.000 1.023 107 K CA 0.483 56.772 56.287 0.004 0.000 1.094 107 K CB 0.433 32.878 32.500 -0.091 0.000 0.841 107 K HN 0.331 nan 8.250 nan 0.000 0.523 108 G N 1.838 110.696 108.800 0.096 0.000 2.246 108 G HA2 -0.242 3.721 3.960 0.005 0.000 0.273 108 G HA3 -0.242 3.721 3.960 0.005 0.000 0.273 108 G C 0.365 175.300 174.900 0.059 0.000 1.055 108 G CA 0.048 45.201 45.100 0.087 0.000 0.851 108 G HN 0.295 nan 8.290 nan 0.000 0.500 109 L N -0.927 120.317 121.223 0.035 0.000 2.731 109 L HA 0.489 4.832 4.340 0.005 0.000 0.240 109 L C 1.888 178.763 176.870 0.009 0.000 1.120 109 L CA 0.308 55.162 54.840 0.023 0.000 0.913 109 L CB 0.004 42.073 42.059 0.017 0.000 1.213 109 L HN 0.473 nan 8.230 nan 0.000 0.515 110 A N 0.071 122.894 122.820 0.005 0.000 2.386 110 A HA 0.102 4.425 4.320 0.005 0.000 0.246 110 A C -0.354 177.231 177.584 0.001 0.000 1.089 110 A CA -0.328 51.709 52.037 -0.000 0.000 0.790 110 A CB -0.018 18.981 19.000 -0.002 0.000 1.042 110 A HN 0.166 nan 8.150 nan 0.000 0.497 111 D N 0.353 120.753 120.400 -0.001 0.000 2.581 111 D HA 0.357 5.000 4.640 0.005 0.000 0.238 111 D C 1.256 177.556 176.300 -0.002 0.000 1.145 111 D CA 2.227 56.226 54.000 -0.001 0.000 0.866 111 D CB 0.070 40.869 40.800 -0.002 0.000 1.151 111 D HN 1.156 nan 8.370 nan 0.000 0.500 112 G N 2.319 111.117 108.800 -0.004 0.000 2.176 112 G HA2 -0.340 3.623 3.960 0.005 0.000 0.253 112 G HA3 -0.340 3.623 3.960 0.005 0.000 0.253 112 G C 0.945 175.837 174.900 -0.013 0.000 0.979 112 G CA 0.459 45.554 45.100 -0.007 0.000 0.641 112 G HN 0.506 nan 8.290 nan 0.000 0.530 113 M N -0.051 119.544 119.600 -0.010 0.000 2.653 113 M HA 0.227 4.710 4.480 0.005 0.000 0.259 113 M C 1.157 177.447 176.300 -0.017 0.000 1.244 113 M CA 0.243 55.535 55.300 -0.013 0.000 1.163 113 M CB 0.697 33.301 32.600 0.006 0.000 1.309 113 M HN -0.004 nan 8.290 nan 0.000 0.509 114 V N 2.578 122.489 119.914 -0.005 0.000 2.644 114 V HA -0.071 4.052 4.120 0.005 0.000 0.303 114 V C 1.443 177.527 176.094 -0.016 0.000 1.058 114 V CA 1.270 63.571 62.300 0.002 0.000 1.228 114 V CB -1.045 30.780 31.823 0.005 0.000 0.861 114 V HN 0.865 nan 8.190 nan 0.000 0.484 115 G N 3.950 112.748 108.800 -0.004 0.000 2.309 115 G HA2 -0.335 3.628 3.960 0.005 0.000 0.286 115 G HA3 -0.335 3.628 3.960 0.005 0.000 0.286 115 G C 0.225 175.053 174.900 -0.121 0.000 1.002 115 G CA 0.795 45.880 45.100 -0.025 0.000 0.786 115 G HN 1.009 nan 8.290 nan 0.000 0.511 116 N N -0.243 118.364 118.700 -0.155 0.000 2.617 116 N HA 0.411 5.154 4.740 0.005 0.000 0.263 116 N C -0.702 174.607 175.510 -0.336 0.000 1.074 116 N CA -2.042 50.867 53.050 -0.236 0.000 0.841 116 N CB 1.722 40.131 38.487 -0.130 0.000 1.221 116 N HN -0.002 nan 8.380 nan 0.000 0.529 117 P HA -0.176 nan 4.420 nan 0.000 0.219 117 P C 0.932 177.978 177.300 -0.424 0.000 1.146 117 P CA 1.015 63.605 63.100 -0.849 0.000 0.808 117 P CB 0.676 31.100 31.700 -2.126 0.000 0.779 118 Q N 0.492 120.140 119.800 -0.253 0.000 2.083 118 Q HA -0.020 4.323 4.340 0.005 0.000 0.198 118 Q C 2.419 178.413 176.000 -0.011 0.000 0.969 118 Q CA 2.128 57.927 55.803 -0.006 0.000 0.838 118 Q CB -1.472 27.287 28.738 0.034 0.000 0.900 118 Q HN 0.225 nan 8.270 nan 0.000 0.436 119 G N -0.372 108.395 108.800 -0.055 0.000 2.408 119 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 119 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 119 G C 1.258 176.149 174.900 -0.015 0.000 1.150 119 G CA 0.593 45.676 45.100 -0.027 0.000 0.776 119 G HN 0.375 nan 8.290 nan 0.000 0.542 120 Q N 0.123 119.901 119.800 -0.038 0.000 2.084 120 Q HA 0.003 4.346 4.340 0.005 0.000 0.202 120 Q C 2.986 179.006 176.000 0.034 0.000 0.978 120 Q CA 1.322 57.123 55.803 -0.003 0.000 0.844 120 Q CB -0.239 28.488 28.738 -0.018 0.000 0.898 120 Q HN 0.476 nan 8.270 nan 0.000 0.426 121 A N 0.721 123.570 122.820 0.048 0.000 1.930 121 A HA -0.076 4.247 4.320 0.005 0.000 0.217 121 A C 2.200 179.826 177.584 0.071 0.000 1.175 121 A CA 1.516 53.609 52.037 0.094 0.000 0.627 121 A CB -0.604 18.492 19.000 0.161 0.000 0.815 121 A HN 0.395 nan 8.150 nan 0.000 0.443 122 A N -0.810 122.042 122.820 0.052 0.000 2.016 122 A HA 0.211 4.534 4.320 0.005 0.000 0.217 122 A C 2.024 179.628 177.584 0.034 0.000 1.162 122 A CA 1.224 53.286 52.037 0.041 0.000 0.662 122 A CB -0.298 18.721 19.000 0.032 0.000 0.812 122 A HN 0.453 nan 8.150 nan 0.000 0.450 123 L N -0.984 120.258 121.223 0.031 0.000 2.388 123 L HA 0.249 4.592 4.340 0.005 0.000 0.209 123 L C 0.312 177.202 176.870 0.033 0.000 1.061 123 L CA -0.157 54.699 54.840 0.027 0.000 0.834 123 L CB -0.282 41.788 42.059 0.019 0.000 1.029 123 L HN 0.173 nan 8.230 nan 0.000 0.473 124 L N 0.967 122.216 121.223 0.043 0.000 2.426 124 L HA 0.166 4.509 4.340 0.005 0.000 0.271 124 L C 0.440 177.342 176.870 0.053 0.000 1.169 124 L CA -0.031 54.839 54.840 0.051 0.000 0.836 124 L CB 0.478 42.577 42.059 0.067 0.000 1.112 124 L HN 0.136 nan 8.230 nan 0.000 0.465 125 R N 2.962 123.493 120.500 0.052 0.000 2.528 125 R HA 0.189 4.532 4.340 0.005 0.000 0.271 125 R C -1.553 174.782 176.300 0.059 0.000 1.056 125 R CA -1.539 54.592 56.100 0.050 0.000 1.117 125 R CB 0.466 30.794 30.300 0.046 0.000 1.085 125 R HN 0.334 nan 8.270 nan 0.000 0.530 126 P HA -0.179 nan 4.420 nan 0.000 0.216 126 P C 1.105 178.442 177.300 0.062 0.000 1.153 126 P CA 1.517 64.650 63.100 0.056 0.000 0.858 126 P CB 0.091 31.818 31.700 0.044 0.000 0.789 127 G N -0.389 108.447 108.800 0.060 0.000 2.432 127 G HA2 -0.237 3.726 3.960 0.005 0.000 0.219 127 G HA3 -0.237 3.726 3.960 0.005 0.000 0.219 127 G C 1.412 176.368 174.900 0.093 0.000 1.135 127 G CA 0.570 45.712 45.100 0.070 0.000 0.767 127 G HN 0.304 nan 8.290 nan 0.000 0.550 128 E N -0.039 120.213 120.200 0.087 0.000 2.072 128 E HA 0.025 4.378 4.350 0.005 0.000 0.190 128 E C 2.543 179.209 176.600 0.109 0.000 0.982 128 E CA 0.305 56.759 56.400 0.091 0.000 0.803 128 E CB -0.139 29.604 29.700 0.072 0.000 0.755 128 E HN 0.364 nan 8.360 nan 0.000 0.453 129 L N 0.642 121.929 121.223 0.107 0.000 2.083 129 L HA -0.157 4.186 4.340 0.005 0.000 0.209 129 L C 2.480 179.425 176.870 0.126 0.000 1.083 129 L CA 0.714 55.628 54.840 0.124 0.000 0.752 129 L CB -0.548 41.577 42.059 0.109 0.000 0.899 129 L HN 0.071 nan 8.230 nan 0.000 0.433 130 V N 0.435 120.412 119.914 0.105 0.000 2.295 130 V HA -0.301 3.822 4.120 0.005 0.000 0.246 130 V C 2.802 178.969 176.094 0.122 0.000 1.049 130 V CA 1.944 64.303 62.300 0.099 0.000 1.024 130 V CB -0.806 31.062 31.823 0.074 0.000 0.648 130 V HN 0.486 nan 8.190 nan 0.000 0.447 131 A N -0.359 122.540 122.820 0.133 0.000 1.898 131 A HA -0.143 4.180 4.320 0.005 0.000 0.216 131 A C 2.173 179.868 177.584 0.184 0.000 1.181 131 A CA 1.757 53.882 52.037 0.146 0.000 0.620 131 A CB -0.519 18.564 19.000 0.139 0.000 0.819 131 A HN 0.497 nan 8.150 nan 0.000 0.442 132 I N -0.307 120.390 120.570 0.211 0.000 2.226 132 I HA -0.240 3.933 4.170 0.005 0.000 0.245 132 I C 2.598 178.947 176.117 0.386 0.000 1.100 132 I CA 1.821 63.330 61.300 0.348 0.000 1.374 132 I CB -0.470 37.731 38.000 0.335 0.000 1.057 132 I HN 0.279 nan 8.210 nan 0.000 0.413 133 T N 0.567 115.268 114.554 0.245 0.000 2.701 133 T HA -0.103 4.250 4.350 0.005 0.000 0.263 133 T C 2.074 176.889 174.700 0.191 0.000 1.040 133 T CA 1.344 63.557 62.100 0.190 0.000 1.147 133 T CB -0.389 68.555 68.868 0.127 0.000 0.865 133 T HN 0.449 nan 8.240 nan 0.000 0.426 134 A N 1.376 124.299 122.820 0.171 0.000 1.940 134 A HA -0.106 4.217 4.320 0.005 0.000 0.219 134 A C 2.622 180.327 177.584 0.201 0.000 1.176 134 A CA 1.969 54.099 52.037 0.155 0.000 0.631 134 A CB -0.946 18.128 19.000 0.123 0.000 0.814 134 A HN 0.417 nan 8.150 nan 0.000 0.446 135 S N -0.412 115.442 115.700 0.256 0.000 2.356 135 S HA -0.044 4.429 4.470 0.005 0.000 0.223 135 S C 2.328 177.199 174.600 0.451 0.000 1.032 135 S CA 1.216 59.605 58.200 0.314 0.000 1.005 135 S CB -0.450 62.936 63.200 0.309 0.000 0.867 135 S HN 0.805 nan 8.310 nan 0.000 0.449 136 A N 1.169 124.277 122.820 0.479 0.000 1.902 136 A HA -0.057 4.266 4.320 0.005 0.000 0.217 136 A C 2.104 179.952 177.584 0.439 0.000 1.181 136 A CA 1.379 53.627 52.037 0.351 0.000 0.623 136 A CB -0.681 18.425 19.000 0.176 0.000 0.818 136 A HN 0.429 nan 8.150 nan 0.000 0.443 137 L N -0.645 120.754 121.223 0.294 0.000 2.027 137 L HA -0.158 4.185 4.340 0.005 0.000 0.206 137 L C 2.353 179.408 176.870 0.308 0.000 1.074 137 L CA 2.150 57.146 54.840 0.259 0.000 0.745 137 L CB -0.760 41.392 42.059 0.155 0.000 0.898 137 L HN 0.329 nan 8.230 nan 0.000 0.433 138 Q N -0.121 119.824 119.800 0.241 0.000 2.124 138 Q HA -0.125 4.218 4.340 0.005 0.000 0.202 138 Q C 2.306 178.421 176.000 0.192 0.000 0.977 138 Q CA 1.733 57.649 55.803 0.189 0.000 0.850 138 Q CB -0.693 28.128 28.738 0.137 0.000 0.901 138 Q HN 0.676 nan 8.270 nan 0.000 0.429 139 A N 0.049 122.999 122.820 0.218 0.000 1.933 139 A HA -0.172 4.151 4.320 0.005 0.000 0.218 139 A C 1.933 179.693 177.584 0.294 0.000 1.175 139 A CA 1.205 53.315 52.037 0.121 0.000 0.628 139 A CB -0.778 18.121 19.000 -0.168 0.000 0.814 139 A HN 0.381 nan 8.150 nan 0.000 0.444 140 F N 0.670 120.836 119.950 0.361 0.000 2.146 140 F HA -0.123 4.406 4.527 0.004 0.000 0.298 140 F C 2.361 178.263 175.800 0.170 0.000 1.096 140 F CA 1.722 59.910 58.000 0.314 0.000 1.275 140 F CB -0.184 38.931 39.000 0.191 0.000 1.008 140 F HN 0.105 nan 8.300 nan 0.000 0.480 141 R N -0.078 120.539 120.500 0.196 0.000 2.096 141 R HA -0.197 4.146 4.340 0.005 0.000 0.235 141 R C 2.126 178.406 176.300 -0.034 0.000 1.127 141 R CA 1.583 57.725 56.100 0.070 0.000 0.968 141 R CB -0.562 29.827 30.300 0.148 0.000 0.861 141 R HN 0.288 nan 8.270 nan 0.000 0.440 142 E N 0.831 121.033 120.200 0.003 0.000 2.077 142 E HA -0.130 4.223 4.350 0.005 0.000 0.193 142 E C 1.831 178.396 176.600 -0.057 0.000 0.989 142 E CA 1.199 57.589 56.400 -0.016 0.000 0.800 142 E CB -0.081 29.619 29.700 0.000 0.000 0.746 142 E HN 0.045 nan 8.360 nan 0.000 0.452 143 V N 0.791 120.653 119.914 -0.086 0.000 2.343 143 V HA -0.237 3.886 4.120 0.005 0.000 0.247 143 V C 2.370 178.352 176.094 -0.187 0.000 1.051 143 V CA 1.820 64.054 62.300 -0.111 0.000 1.036 143 V CB -0.916 30.854 31.823 -0.088 0.000 0.654 143 V HN 0.463 nan 8.190 nan 0.000 0.451 144 A N -0.173 122.456 122.820 -0.317 0.000 1.969 144 A HA -0.207 4.116 4.320 0.005 0.000 0.218 144 A C 2.403 179.917 177.584 -0.118 0.000 1.169 144 A CA 1.753 53.631 52.037 -0.264 0.000 0.635 144 A CB -0.517 18.287 19.000 -0.327 0.000 0.810 144 A HN 0.488 nan 8.150 nan 0.000 0.445 145 R N -0.337 120.111 120.500 -0.087 0.000 2.075 145 R HA 0.015 4.358 4.340 0.005 0.000 0.232 145 R C 1.357 177.636 176.300 -0.036 0.000 1.126 145 R CA 1.372 57.447 56.100 -0.042 0.000 0.963 145 R CB -0.276 30.009 30.300 -0.025 0.000 0.858 145 R HN 0.499 nan 8.270 nan 0.000 0.435 146 L N 0.865 122.063 121.223 -0.042 0.000 2.591 146 L HA 0.229 4.572 4.340 0.005 0.000 0.228 146 L C 1.102 177.954 176.870 -0.030 0.000 1.133 146 L CA -0.299 54.523 54.840 -0.030 0.000 0.880 146 L CB -0.072 41.971 42.059 -0.026 0.000 1.033 146 L HN 0.188 nan 8.230 nan 0.000 0.450 147 A N 0.000 122.795 122.820 -0.042 0.000 2.254 147 A HA 0.000 4.323 4.320 0.005 0.000 0.244 147 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 147 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486