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 2sgp_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.306 61.300 0.010 0.000 1.566 16 I CB 0.000 38.024 38.000 0.040 0.000 1.214 17 S N 4.358 120.033 115.700 -0.042 0.000 2.806 17 S HA 0.842 5.312 4.470 0.001 0.000 0.306 17 S C -0.133 174.396 174.600 -0.118 0.000 1.167 17 S CA -0.314 57.849 58.200 -0.061 0.000 0.847 17 S CB 1.356 64.520 63.200 -0.060 0.000 1.216 17 S HN 0.963 nan 8.310 nan 0.000 0.532 18 G N -0.548 108.160 108.800 -0.153 0.000 2.378 18 G HA2 0.547 4.507 3.960 0.001 0.000 0.255 18 G HA3 0.547 4.507 3.960 0.001 0.000 0.255 18 G C 0.668 175.453 174.900 -0.191 0.000 1.270 18 G CA 0.237 45.191 45.100 -0.244 0.000 0.876 18 G HN 1.857 nan 8.290 nan 0.000 0.521 30 A N 0.739 123.503 122.820 -0.093 0.000 2.445 30 A HA 0.611 4.931 4.320 0.001 0.000 0.242 30 A C 0.355 177.826 177.584 -0.188 0.000 1.075 30 A CA -0.033 51.891 52.037 -0.189 0.000 0.777 30 A CB -0.049 18.822 19.000 -0.215 0.000 1.013 30 A HN 0.503 nan 8.150 nan 0.000 0.493 31 I N -1.611 118.805 120.570 -0.256 0.000 2.686 31 I HA 0.721 4.892 4.170 0.001 0.000 0.295 31 I C -1.757 174.385 176.117 0.042 0.000 1.114 31 I CA -0.891 60.417 61.300 0.014 0.000 1.038 31 I CB 2.035 40.066 38.000 0.053 0.000 1.238 31 I HN 0.534 nan 8.210 nan 0.000 0.420 32 Y N 3.314 123.913 120.300 0.499 0.000 2.376 32 Y HA 0.616 5.167 4.550 0.002 0.000 0.340 32 Y C 0.509 176.514 175.900 0.175 0.000 0.965 32 Y CA -0.470 57.827 58.100 0.328 0.000 1.078 32 Y CB 2.311 40.903 38.460 0.220 0.000 1.193 32 Y HN 0.810 nan 8.280 nan 0.000 0.452 33 S N 0.295 115.925 115.700 -0.115 0.000 2.748 33 S HA 0.638 5.108 4.470 0.001 0.000 0.299 33 S C -0.019 174.564 174.600 -0.029 0.000 1.119 33 S CA -0.926 56.968 58.200 -0.509 0.000 0.997 33 S CB 1.211 63.752 63.200 -1.098 0.000 1.223 33 S HN 0.476 nan 8.310 nan 0.000 0.541 40 G N 0.972 109.792 108.800 0.033 0.000 2.393 40 G HA2 0.562 4.523 3.960 0.001 0.000 0.264 40 G HA3 0.562 4.523 3.960 0.001 0.000 0.264 40 G C -2.106 172.857 174.900 0.106 0.000 1.221 40 G CA -0.429 44.715 45.100 0.074 0.000 0.912 40 G HN 0.485 nan 8.290 nan 0.000 0.483 41 R N -1.052 119.481 120.500 0.055 0.000 2.686 41 R HA 0.744 5.084 4.340 0.001 0.000 0.286 41 R C -0.887 175.397 176.300 -0.027 0.000 0.969 41 R CA -0.412 55.644 56.100 -0.075 0.000 0.898 41 R CB 1.644 31.781 30.300 -0.272 0.000 1.183 41 R HN 0.712 nan 8.270 nan 0.000 0.456 42 c N 0.214 118.800 118.600 -0.022 0.000 3.292 42 c HA 0.685 5.255 4.570 0.001 0.000 0.369 42 c C -0.624 173.399 174.090 -0.112 0.000 2.360 42 c CA -0.522 55.788 56.329 -0.032 0.000 1.526 42 c CB 2.221 44.728 42.510 -0.005 0.000 2.784 42 c HN 0.849 nan 8.230 nan 0.000 0.490 43 S N 0.349 115.976 115.700 -0.122 0.000 2.500 43 S HA 0.566 5.037 4.470 0.001 0.000 0.301 43 S C -0.915 173.565 174.600 -0.200 0.000 1.092 43 S CA -0.331 57.779 58.200 -0.148 0.000 1.030 43 S CB 1.295 64.435 63.200 -0.100 0.000 1.031 43 S HN 0.581 nan 8.310 nan 0.000 0.483 44 L N 3.327 124.385 121.223 -0.274 0.000 2.462 44 L HA 0.371 4.711 4.340 0.001 0.000 0.272 44 L C 1.279 178.004 176.870 -0.241 0.000 1.166 44 L CA 0.305 54.921 54.840 -0.374 0.000 0.880 44 L CB 0.373 42.132 42.059 -0.499 0.000 1.142 44 L HN 0.899 nan 8.230 nan 0.000 0.473 45 G N 4.630 113.351 108.800 -0.132 0.000 2.624 45 G HA2 0.039 3.999 3.960 0.001 0.000 0.216 45 G HA3 0.039 3.999 3.960 0.001 0.000 0.216 45 G C -0.259 174.372 174.900 -0.449 0.000 1.274 45 G CA 0.082 45.050 45.100 -0.220 0.000 0.856 45 G HN 0.464 nan 8.290 nan 0.000 0.555 46 F N -0.353 119.634 119.950 0.063 0.000 2.588 46 F HA 0.477 5.005 4.527 0.001 0.000 0.310 46 F C -0.223 175.643 175.800 0.110 0.000 1.082 46 F CA -1.229 56.791 58.000 0.033 0.000 0.929 46 F CB 1.599 40.601 39.000 0.003 0.000 1.254 46 F HN -0.075 nan 8.300 nan 0.000 0.455 47 N N -0.098 118.754 118.700 0.253 0.000 2.408 47 N HA 0.125 4.865 4.740 0.001 0.000 0.260 47 N C 0.876 176.465 175.510 0.132 0.000 1.242 47 N CA 0.049 53.267 53.050 0.279 0.000 0.959 47 N CB 1.075 39.679 38.487 0.196 0.000 1.201 47 N HN 0.634 nan 8.380 nan 0.000 0.511 48 S N -1.668 113.965 115.700 -0.111 0.000 2.571 48 S HA -0.064 4.406 4.470 0.001 0.000 0.245 48 S C 0.560 175.097 174.600 -0.105 0.000 0.976 48 S CA 0.472 58.608 58.200 -0.106 0.000 0.954 48 S CB -0.529 62.660 63.200 -0.019 0.000 0.756 48 S HN 0.428 nan 8.310 nan 0.000 0.535 49 T N 2.724 117.196 114.554 -0.136 0.000 2.733 49 T HA 0.424 4.774 4.350 0.001 0.000 0.294 49 T C -0.787 173.796 174.700 -0.195 0.000 0.956 49 T CA -0.302 61.730 62.100 -0.114 0.000 0.987 49 T CB 0.117 68.949 68.868 -0.060 0.000 0.920 49 T HN 0.222 nan 8.240 nan 0.000 0.470 50 Y N 2.521 122.760 120.300 -0.102 0.000 2.334 50 Y HA 0.564 5.115 4.550 0.001 0.000 0.328 50 Y C -0.072 175.852 175.900 0.041 0.000 1.130 50 Y CA -0.681 57.467 58.100 0.080 0.000 1.163 50 Y CB 0.886 39.378 38.460 0.054 0.000 1.207 50 Y HN 0.589 nan 8.280 nan 0.000 0.471 51 Y N 1.346 121.925 120.300 0.463 0.000 2.705 51 Y HA 0.595 5.146 4.550 0.001 0.000 0.332 51 Y C -0.922 175.165 175.900 0.310 0.000 1.157 51 Y CA -1.608 56.623 58.100 0.219 0.000 1.091 51 Y CB 1.785 40.252 38.460 0.011 0.000 1.301 51 Y HN 0.430 nan 8.280 nan 0.000 0.488 52 F N -0.546 119.472 119.950 0.114 0.000 2.588 52 F HA 0.872 5.399 4.527 -0.001 0.000 0.314 52 F C -2.051 173.727 175.800 -0.036 0.000 1.069 52 F CA -1.508 56.519 58.000 0.046 0.000 0.931 52 F CB 0.892 39.856 39.000 -0.059 0.000 1.260 52 F HN 0.174 nan 8.300 nan 0.000 0.465 53 L N 2.173 123.584 121.223 0.313 0.000 2.331 53 L HA 0.826 5.166 4.340 0.001 0.000 0.275 53 L C 0.165 177.156 176.870 0.203 0.000 1.022 53 L CA -0.521 54.422 54.840 0.172 0.000 0.812 53 L CB 1.853 44.043 42.059 0.219 0.000 1.257 53 L HN 1.026 nan 8.230 nan 0.000 0.435 54 T N 0.425 115.022 114.554 0.072 0.000 2.626 54 T HA 0.681 5.031 4.350 0.001 0.000 0.299 54 T C -1.188 173.501 174.700 -0.018 0.000 1.181 54 T CA -0.070 62.027 62.100 -0.005 0.000 1.053 54 T CB 1.327 70.120 68.868 -0.125 0.000 1.566 54 T HN 0.685 nan 8.240 nan 0.000 0.486 55 A N 0.170 122.908 122.820 -0.137 0.000 2.462 55 A HA 0.533 4.854 4.320 0.001 0.000 0.243 55 A C 1.587 179.045 177.584 -0.209 0.000 1.076 55 A CA 0.459 52.376 52.037 -0.200 0.000 0.773 55 A CB -0.280 18.358 19.000 -0.603 0.000 1.010 55 A HN 1.098 nan 8.150 nan 0.000 0.493 56 G N 0.698 109.470 108.800 -0.046 0.000 2.422 56 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 56 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 56 G C 1.269 176.063 174.900 -0.176 0.000 1.146 56 G CA 1.225 46.333 45.100 0.014 0.000 0.769 56 G HN 1.067 nan 8.290 nan 0.000 0.547 57 H N -0.805 117.942 119.070 -0.539 0.000 2.521 57 H HA 0.011 4.567 4.556 0.001 0.000 0.286 57 H C 1.923 177.029 175.328 -0.369 0.000 1.034 57 H CA 1.161 56.618 56.048 -0.985 0.000 1.278 57 H CB -0.633 28.151 29.762 -1.630 0.000 1.386 57 H HN 0.326 nan 8.280 nan 0.000 0.567 58 c N 1.344 119.657 118.600 -0.478 0.000 2.527 58 c HA 0.005 4.575 4.570 0.001 0.000 0.280 58 c C 2.919 177.123 174.090 0.189 0.000 1.353 58 c CA 1.060 57.334 56.329 -0.092 0.000 1.749 58 c CB -0.346 42.085 42.510 -0.131 0.000 2.088 58 c HN 0.827 nan 8.230 nan 0.000 0.508 59 T N -1.364 113.222 114.554 0.053 0.000 3.054 59 T HA -0.022 4.329 4.350 0.001 0.000 0.259 59 T C 0.427 175.222 174.700 0.159 0.000 1.092 59 T CA 0.610 62.817 62.100 0.178 0.000 1.121 59 T CB -0.240 68.646 68.868 0.029 0.000 0.912 59 T HN 0.478 nan 8.240 nan 0.000 0.489 63 A N 0.270 123.139 122.820 0.081 0.000 2.350 63 A HA 0.809 5.130 4.320 0.001 0.000 0.324 63 A C 1.052 178.650 177.584 0.023 0.000 1.118 63 A CA 0.518 52.561 52.037 0.010 0.000 0.783 63 A CB 1.351 20.339 19.000 -0.020 0.000 1.236 63 A HN 0.700 nan 8.150 nan 0.000 0.457 64 T N -0.841 113.666 114.554 -0.077 0.000 2.990 64 T HA 0.179 4.529 4.350 0.001 0.000 0.237 64 T C 0.777 175.392 174.700 -0.141 0.000 1.009 64 T CA 1.239 63.304 62.100 -0.058 0.000 1.195 64 T CB -0.408 68.428 68.868 -0.053 0.000 0.885 64 T HN 0.519 nan 8.240 nan 0.000 0.424 65 T N 1.552 115.894 114.554 -0.354 0.000 2.902 65 T HA 0.551 4.902 4.350 0.001 0.000 0.283 65 T C -1.564 172.530 174.700 -1.009 0.000 1.009 65 T CA -0.553 61.181 62.100 -0.609 0.000 1.051 65 T CB 0.994 69.361 68.868 -0.835 0.000 0.999 65 T HN 0.434 nan 8.240 nan 0.000 0.474 66 W N 1.370 122.371 121.300 -0.499 0.000 2.702 66 W HA 0.614 5.276 4.660 0.003 0.000 0.331 66 W C -0.857 175.477 176.519 -0.308 0.000 1.049 66 W CA -0.756 56.478 57.345 -0.186 0.000 1.230 66 W CB 1.140 30.647 29.460 0.079 0.000 1.408 66 W HN 0.459 nan 8.180 nan 0.000 0.492 67 W N 1.617 123.091 121.300 0.291 0.000 2.864 67 W HA 0.689 5.347 4.660 -0.004 0.000 0.343 67 W C 0.025 176.748 176.519 0.340 0.000 1.109 67 W CA -1.535 55.956 57.345 0.243 0.000 1.192 67 W CB 1.561 31.101 29.460 0.133 0.000 1.426 67 W HN 0.436 nan 8.180 nan 0.000 0.529 79 S N -0.178 114.859 115.700 -1.106 0.000 2.383 79 S HA -0.097 4.373 4.470 0.001 0.000 0.229 79 S C 1.869 176.121 174.600 -0.581 0.000 1.030 79 S CA 1.228 58.794 58.200 -1.058 0.000 1.002 79 S CB -0.682 62.167 63.200 -0.584 0.000 0.829 79 S HN 0.889 nan 8.310 nan 0.000 0.467 80 A N 1.052 123.638 122.820 -0.391 0.000 2.178 80 A HA 0.127 4.448 4.320 0.001 0.000 0.218 80 A C 1.169 178.530 177.584 -0.370 0.000 1.157 80 A CA 0.859 52.721 52.037 -0.292 0.000 0.689 80 A CB -0.592 18.299 19.000 -0.181 0.000 0.787 80 A HN 0.351 nan 8.150 nan 0.000 0.465 81 R N -1.563 118.638 120.500 -0.500 0.000 3.422 81 R HA -0.144 4.197 4.340 0.001 0.000 0.267 81 R C 1.032 177.108 176.300 -0.373 0.000 1.074 81 R CA 1.250 56.834 56.100 -0.861 0.000 0.718 81 R CB -2.735 26.718 30.300 -1.412 0.000 1.157 81 R HN 0.841 nan 8.270 nan 0.000 0.440 82 T N -7.105 107.435 114.554 -0.024 0.000 3.038 82 T HA 0.103 4.454 4.350 0.001 0.000 0.244 82 T C 0.789 175.634 174.700 0.241 0.000 1.016 82 T CA 0.566 62.729 62.100 0.105 0.000 1.098 82 T CB 0.422 69.307 68.868 0.028 0.000 0.954 82 T HN 0.135 nan 8.240 nan 0.000 0.469 83 T N 3.557 118.265 114.554 0.256 0.000 2.747 83 T HA 0.561 4.911 4.350 0.001 0.000 0.301 83 T C -0.213 174.675 174.700 0.314 0.000 0.952 83 T CA -0.434 61.806 62.100 0.234 0.000 0.983 83 T CB 0.916 69.886 68.868 0.170 0.000 0.930 83 T HN 0.159 nan 8.240 nan 0.000 0.494 84 V N 5.582 125.622 119.914 0.211 0.000 2.614 84 V HA 0.195 4.316 4.120 0.001 0.000 0.291 84 V C 1.208 177.342 176.094 0.067 0.000 1.049 84 V CA -0.054 62.254 62.300 0.013 0.000 1.038 84 V CB 1.046 32.804 31.823 -0.108 0.000 0.980 84 V HN 0.840 nan 8.190 nan 0.000 0.481 85 L N 3.207 124.464 121.223 0.057 0.000 2.262 85 L HA 0.529 4.869 4.340 0.001 0.000 0.197 85 L C 1.161 178.116 176.870 0.142 0.000 1.073 85 L CA 1.135 56.093 54.840 0.197 0.000 0.800 85 L CB -0.032 42.198 42.059 0.285 0.000 0.987 85 L HN 0.859 nan 8.230 nan 0.000 0.470 86 G N -0.889 107.929 108.800 0.031 0.000 2.364 86 G HA2 0.367 4.327 3.960 0.001 0.000 0.286 86 G HA3 0.367 4.327 3.960 0.001 0.000 0.286 86 G C -1.369 173.499 174.900 -0.053 0.000 1.241 86 G CA 0.196 45.275 45.100 -0.035 0.000 0.887 86 G HN 0.035 nan 8.290 nan 0.000 0.484 87 T N -2.162 112.355 114.554 -0.062 0.000 2.906 87 T HA 0.626 4.977 4.350 0.001 0.000 0.295 87 T C -0.156 174.536 174.700 -0.012 0.000 1.061 87 T CA -0.244 61.847 62.100 -0.015 0.000 1.000 87 T CB 1.468 70.308 68.868 -0.048 0.000 1.103 87 T HN 0.741 nan 8.240 nan 0.000 0.486 88 T N 2.671 117.271 114.554 0.077 0.000 2.871 88 T HA 0.176 4.527 4.350 0.001 0.000 0.296 88 T C 1.044 175.736 174.700 -0.014 0.000 0.998 88 T CA -0.258 61.860 62.100 0.030 0.000 1.162 88 T CB 0.369 69.317 68.868 0.133 0.000 0.947 88 T HN 0.723 nan 8.240 nan 0.000 0.536 89 S N 1.573 117.235 115.700 -0.064 0.000 2.505 89 S HA 0.421 4.892 4.470 0.001 0.000 0.216 89 S C 0.976 175.542 174.600 -0.057 0.000 1.018 89 S CA -0.151 58.026 58.200 -0.038 0.000 0.911 89 S CB 0.697 63.895 63.200 -0.004 0.000 0.818 89 S HN 1.009 nan 8.310 nan 0.000 0.497 90 G N 0.279 109.021 108.800 -0.096 0.000 2.667 90 G HA2 0.569 4.529 3.960 0.001 0.000 0.294 90 G HA3 0.569 4.529 3.960 0.001 0.000 0.294 90 G C -1.228 173.727 174.900 0.091 0.000 1.467 90 G CA -0.266 44.843 45.100 0.016 0.000 0.852 90 G HN 0.093 nan 8.290 nan 0.000 0.521 100 N N -1.335 117.182 118.700 -0.306 0.000 1.823 100 N HA -0.120 4.620 4.740 0.001 0.000 0.214 100 N C 0.295 175.801 175.510 -0.007 0.000 0.706 100 N CA 1.960 55.003 53.050 -0.012 0.000 4.239 100 N CB -1.418 37.099 38.487 0.051 0.000 0.705 100 N HN 0.587 nan 8.380 nan 0.000 0.239 101 N N 1.389 120.032 118.700 -0.094 0.000 2.813 101 N HA 0.407 5.148 4.740 0.001 0.000 0.320 101 N C -0.986 174.516 175.510 -0.015 0.000 1.315 101 N CA -0.126 52.875 53.050 -0.081 0.000 0.871 101 N CB 0.902 39.199 38.487 -0.317 0.000 1.241 101 N HN 0.226 nan 8.380 nan 0.000 0.602 102 D N -0.146 120.286 120.400 0.053 0.000 2.823 102 D HA 0.195 4.836 4.640 0.001 0.000 0.255 102 D C -1.710 174.729 176.300 0.231 0.000 1.257 102 D CA -0.206 53.959 54.000 0.275 0.000 0.803 102 D CB -0.282 40.795 40.800 0.463 0.000 1.384 102 D HN 0.451 nan 8.370 nan 0.000 0.541 103 Y N -0.797 119.629 120.300 0.210 0.000 2.571 103 Y HA 0.863 5.413 4.550 0.000 0.000 0.341 103 Y C -0.402 175.604 175.900 0.177 0.000 1.076 103 Y CA -1.363 56.839 58.100 0.170 0.000 1.029 103 Y CB 1.233 39.799 38.460 0.176 0.000 1.308 103 Y HN 0.084 nan 8.280 nan 0.000 0.461 104 G N 1.337 110.373 108.800 0.394 0.000 2.692 104 G HA2 0.644 4.604 3.960 0.001 0.000 0.291 104 G HA3 0.644 4.604 3.960 0.001 0.000 0.291 104 G C -2.410 172.490 174.900 0.002 0.000 1.423 104 G CA -0.981 44.245 45.100 0.209 0.000 0.843 104 G HN 1.019 nan 8.290 nan 0.000 0.486 105 I N -0.105 120.307 120.570 -0.264 0.000 2.730 105 I HA 0.751 4.921 4.170 0.001 0.000 0.298 105 I C -1.261 174.567 176.117 -0.483 0.000 1.089 105 I CA -0.988 60.021 61.300 -0.485 0.000 1.041 105 I CB 2.435 39.840 38.000 -0.992 0.000 1.235 105 I HN 0.355 nan 8.210 nan 0.000 0.423 106 V N 6.732 126.272 119.914 -0.624 0.000 2.569 106 V HA 0.459 4.580 4.120 0.001 0.000 0.301 106 V C -0.211 175.623 176.094 -0.433 0.000 1.044 106 V CA -0.680 61.203 62.300 -0.695 0.000 0.874 106 V CB 1.576 32.499 31.823 -1.501 0.000 1.002 106 V HN 0.723 nan 8.190 nan 0.000 0.424 107 R N 3.342 123.724 120.500 -0.198 0.000 2.316 107 R HA 0.304 4.644 4.340 0.001 0.000 0.314 107 R C -1.069 175.108 176.300 -0.204 0.000 1.069 107 R CA -0.315 55.618 56.100 -0.279 0.000 0.959 107 R CB 0.321 30.497 30.300 -0.207 0.000 0.987 107 R HN 0.648 nan 8.270 nan 0.000 0.446 108 Y N 2.391 122.591 120.300 -0.166 0.000 2.442 108 Y HA -0.016 4.533 4.550 -0.000 0.000 0.330 108 Y C 1.578 177.440 175.900 -0.063 0.000 1.129 108 Y CA 0.832 58.914 58.100 -0.031 0.000 1.365 108 Y CB 1.593 40.078 38.460 0.042 0.000 1.233 108 Y HN 0.716 nan 8.280 nan 0.000 0.529 109 T N -1.810 112.830 114.554 0.144 0.000 3.003 109 T HA 0.129 4.479 4.350 0.001 0.000 0.261 109 T C 0.205 174.948 174.700 0.071 0.000 1.003 109 T CA -0.440 61.697 62.100 0.062 0.000 0.917 109 T CB -0.285 68.587 68.868 0.007 0.000 1.084 109 T HN 0.557 nan 8.240 nan 0.000 0.522 110 N N 2.117 120.898 118.700 0.134 0.000 2.420 110 N HA 0.235 4.975 4.740 0.001 0.000 0.249 110 N C 1.356 176.881 175.510 0.024 0.000 1.033 110 N CA 0.053 53.159 53.050 0.093 0.000 0.944 110 N CB 1.182 39.759 38.487 0.149 0.000 1.113 110 N HN 0.286 nan 8.380 nan 0.000 0.502 111 T N -0.993 113.556 114.554 -0.008 0.000 3.023 111 T HA -0.116 4.234 4.350 0.001 0.000 0.266 111 T C 1.690 176.343 174.700 -0.079 0.000 1.093 111 T CA 1.439 63.507 62.100 -0.054 0.000 1.129 111 T CB -0.297 68.548 68.868 -0.037 0.000 0.899 111 T HN 0.564 nan 8.240 nan 0.000 0.491 112 T N -0.246 114.279 114.554 -0.048 0.000 3.031 112 T HA 0.323 4.674 4.350 0.001 0.000 0.254 112 T C 0.982 175.643 174.700 -0.066 0.000 1.060 112 T CA -0.472 61.597 62.100 -0.052 0.000 1.135 112 T CB -0.689 68.165 68.868 -0.023 0.000 0.896 112 T HN 0.458 nan 8.240 nan 0.000 0.472 113 I N 4.694 125.236 120.570 -0.047 0.000 2.821 113 I HA 0.094 4.265 4.170 0.001 0.000 0.294 113 I C -2.166 173.880 176.117 -0.118 0.000 1.210 113 I CA -1.951 59.323 61.300 -0.043 0.000 1.430 113 I CB 0.743 38.761 38.000 0.030 0.000 1.356 113 I HN 0.096 nan 8.210 nan 0.000 0.563 114 P HA 0.131 nan 4.420 nan 0.000 0.276 114 P C -1.588 175.637 177.300 -0.124 0.000 1.235 114 P CA -0.192 62.841 63.100 -0.112 0.000 0.772 114 P CB 0.361 32.026 31.700 -0.059 0.000 0.871 115 K N 2.525 122.810 120.400 -0.191 0.000 2.385 115 K HA 0.229 4.549 4.320 0.001 0.000 0.229 115 K C -0.413 176.239 176.600 0.087 0.000 1.089 115 K CA -0.483 55.728 56.287 -0.126 0.000 1.060 115 K CB 0.352 32.615 32.500 -0.394 0.000 1.698 115 K HN 0.347 nan 8.250 nan 0.000 0.469 116 D N 1.460 121.900 120.400 0.066 0.000 2.458 116 D HA -0.025 4.616 4.640 0.001 0.000 0.243 116 D C 0.835 177.173 176.300 0.063 0.000 1.146 116 D CA 0.290 54.341 54.000 0.084 0.000 0.877 116 D CB 1.280 42.093 40.800 0.022 0.000 1.176 116 D HN 0.594 nan 8.370 nan 0.000 0.461 117 G N 1.716 110.548 108.800 0.054 0.000 3.541 117 G HA2 0.285 4.246 3.960 0.001 0.000 0.253 117 G HA3 0.285 4.246 3.960 0.001 0.000 0.253 117 G C 0.416 175.241 174.900 -0.125 0.000 1.017 117 G CA -0.255 44.694 45.100 -0.251 0.000 1.832 117 G HN 0.503 nan 8.290 nan 0.000 0.649 118 T N -3.409 111.099 114.554 -0.077 0.000 2.716 118 T HA 0.642 4.993 4.350 0.001 0.000 0.286 118 T C -1.044 173.587 174.700 -0.114 0.000 1.052 118 T CA -0.817 61.233 62.100 -0.083 0.000 1.024 118 T CB 2.424 71.250 68.868 -0.070 0.000 1.349 118 T HN 0.048 nan 8.240 nan 0.000 0.525 119 V N 1.607 121.395 119.914 -0.211 0.000 2.380 119 V HA 0.664 4.784 4.120 0.001 0.000 0.286 119 V C 1.178 177.133 176.094 -0.232 0.000 1.015 119 V CA 0.399 62.520 62.300 -0.299 0.000 0.834 119 V CB 0.102 31.575 31.823 -0.584 0.000 1.009 119 V HN 1.591 nan 8.190 nan 0.000 0.428 120 G N 4.888 113.608 108.800 -0.134 0.000 2.582 120 G HA2 -0.207 3.754 3.960 0.001 0.000 0.288 120 G HA3 -0.207 3.754 3.960 0.001 0.000 0.288 120 G C 1.103 175.962 174.900 -0.068 0.000 1.247 120 G CA 0.460 45.514 45.100 -0.077 0.000 0.972 120 G HN 1.375 nan 8.290 nan 0.000 0.557 121 G N -0.327 108.447 108.800 -0.044 0.000 2.471 121 G HA2 0.163 4.123 3.960 0.001 0.000 0.219 121 G HA3 0.163 4.123 3.960 0.001 0.000 0.219 121 G C 0.996 175.867 174.900 -0.048 0.000 1.125 121 G CA 1.591 46.671 45.100 -0.033 0.000 0.775 121 G HN 0.905 nan 8.290 nan 0.000 0.548 122 Q N 1.285 121.032 119.800 -0.088 0.000 2.262 122 Q HA 0.224 4.564 4.340 0.001 0.000 0.272 122 Q C -0.541 175.385 176.000 -0.123 0.000 1.076 122 Q CA -0.252 55.482 55.803 -0.115 0.000 0.905 122 Q CB 0.487 29.119 28.738 -0.177 0.000 1.182 122 Q HN 0.253 nan 8.270 nan 0.000 0.390 123 D N 3.046 123.410 120.400 -0.060 0.000 2.372 123 D HA 0.217 4.857 4.640 0.001 0.000 0.243 123 D C -0.617 175.655 176.300 -0.045 0.000 1.121 123 D CA -0.135 53.838 54.000 -0.044 0.000 0.898 123 D CB 0.574 41.365 40.800 -0.014 0.000 1.202 123 D HN 0.462 nan 8.370 nan 0.000 0.428 124 I N 2.990 123.533 120.570 -0.045 0.000 2.436 124 I HA 0.141 4.311 4.170 0.001 0.000 0.289 124 I C 1.192 177.283 176.117 -0.044 0.000 1.010 124 I CA -0.365 60.912 61.300 -0.038 0.000 1.098 124 I CB 1.382 39.358 38.000 -0.041 0.000 1.266 124 I HN 0.639 nan 8.210 nan 0.000 0.434 125 T N 0.570 115.105 114.554 -0.032 0.000 3.000 125 T HA 0.207 4.557 4.350 0.001 0.000 0.248 125 T C 0.739 175.418 174.700 -0.036 0.000 1.034 125 T CA 0.287 62.374 62.100 -0.022 0.000 1.060 125 T CB 0.374 69.240 68.868 -0.004 0.000 0.983 125 T HN 0.610 nan 8.240 nan 0.000 0.482 126 S N 0.309 115.975 115.700 -0.056 0.000 2.880 126 S HA 0.867 5.337 4.470 0.001 0.000 0.308 126 S C -1.475 173.056 174.600 -0.115 0.000 1.195 126 S CA -0.586 57.572 58.200 -0.070 0.000 0.866 126 S CB 1.322 64.498 63.200 -0.041 0.000 1.254 126 S HN 0.935 nan 8.310 nan 0.000 0.571 127 A N -0.382 122.375 122.820 -0.105 0.000 2.498 127 A HA 1.009 5.330 4.320 0.001 0.000 0.298 127 A C -0.447 177.094 177.584 -0.072 0.000 1.075 127 A CA -0.421 51.540 52.037 -0.126 0.000 0.714 127 A CB 1.199 20.106 19.000 -0.155 0.000 1.299 127 A HN 2.065 nan 8.150 nan 0.000 0.407 128 A N 1.051 123.838 122.820 -0.054 0.000 2.583 128 A HA 0.807 5.127 4.320 0.001 0.000 0.289 128 A C -1.290 176.284 177.584 -0.017 0.000 1.151 128 A CA -0.820 51.199 52.037 -0.030 0.000 0.695 128 A CB 1.006 19.994 19.000 -0.020 0.000 1.290 128 A HN 0.705 nan 8.150 nan 0.000 0.419 129 N N 0.589 119.284 118.700 -0.008 0.000 2.473 129 N HA 0.553 5.293 4.740 0.001 0.000 0.291 129 N C 0.148 175.661 175.510 0.006 0.000 1.083 129 N CA 0.196 53.249 53.050 0.005 0.000 0.951 129 N CB 1.747 40.239 38.487 0.008 0.000 1.164 129 N HN 0.915 nan 8.380 nan 0.000 0.480 130 A N 1.179 124.008 122.820 0.015 0.000 2.466 130 A HA 0.389 4.709 4.320 0.001 0.000 0.238 130 A C 0.507 178.095 177.584 0.007 0.000 1.074 130 A CA 0.109 52.150 52.037 0.006 0.000 0.774 130 A CB -0.135 18.875 19.000 0.016 0.000 1.015 130 A HN 0.698 nan 8.150 nan 0.000 0.498 131 T N -1.336 113.216 114.554 -0.002 0.000 2.900 131 T HA 0.544 4.895 4.350 0.001 0.000 0.295 131 T C -0.409 174.289 174.700 -0.002 0.000 1.044 131 T CA -0.788 61.313 62.100 0.001 0.000 0.995 131 T CB 0.963 69.829 68.868 -0.003 0.000 1.072 131 T HN 0.652 nan 8.240 nan 0.000 0.473 132 V N 2.380 122.296 119.914 0.003 0.000 2.617 132 V HA 0.416 4.536 4.120 0.001 0.000 0.304 132 V C 1.789 177.879 176.094 -0.008 0.000 1.040 132 V CA 1.572 63.873 62.300 0.000 0.000 1.149 132 V CB 0.027 31.854 31.823 0.005 0.000 0.914 132 V HN 1.566 nan 8.190 nan 0.000 0.487 133 G N 3.961 112.753 108.800 -0.014 0.000 2.175 133 G HA2 -0.288 3.672 3.960 0.001 0.000 0.244 133 G HA3 -0.288 3.672 3.960 0.001 0.000 0.244 133 G C 0.232 175.117 174.900 -0.026 0.000 0.982 133 G CA 0.252 45.341 45.100 -0.018 0.000 0.641 133 G HN 0.749 nan 8.290 nan 0.000 0.527 134 M N 1.645 121.227 119.600 -0.031 0.000 2.238 134 M HA 0.582 5.063 4.480 0.001 0.000 0.350 134 M C 0.769 177.034 176.300 -0.059 0.000 1.321 134 M CA 0.343 55.619 55.300 -0.040 0.000 1.097 134 M CB 0.635 33.212 32.600 -0.040 0.000 1.713 134 M HN 0.776 nan 8.290 nan 0.000 0.455 135 A N 6.046 128.830 122.820 -0.061 0.000 2.354 135 A HA 0.555 4.875 4.320 0.001 0.000 0.281 135 A C -0.456 177.058 177.584 -0.116 0.000 1.174 135 A CA -0.586 51.404 52.037 -0.079 0.000 0.828 135 A CB -0.210 18.751 19.000 -0.065 0.000 1.099 135 A HN 0.879 nan 8.150 nan 0.000 0.516 136 V N 0.392 120.211 119.914 -0.158 0.000 3.074 136 V HA 0.948 5.068 4.120 0.001 0.000 0.314 136 V C -0.157 175.757 176.094 -0.301 0.000 1.117 136 V CA -0.588 61.569 62.300 -0.240 0.000 1.014 136 V CB 1.764 33.423 31.823 -0.273 0.000 1.057 136 V HN 0.718 nan 8.190 nan 0.000 0.438 137 T N 2.102 116.370 114.554 -0.476 0.000 2.893 137 T HA 0.653 5.003 4.350 0.001 0.000 0.293 137 T C -0.709 173.748 174.700 -0.405 0.000 1.027 137 T CA -0.548 61.231 62.100 -0.534 0.000 0.988 137 T CB 1.898 70.184 68.868 -0.970 0.000 1.043 137 T HN 0.993 nan 8.240 nan 0.000 0.461 138 R N 1.490 121.933 120.500 -0.095 0.000 2.803 138 R HA 0.737 5.077 4.340 0.001 0.000 0.276 138 R C -1.071 175.343 176.300 0.189 0.000 0.978 138 R CA -0.921 55.245 56.100 0.110 0.000 0.939 138 R CB 1.641 32.081 30.300 0.234 0.000 1.179 138 R HN 0.610 nan 8.270 nan 0.000 0.472 139 R N 1.719 122.340 120.500 0.203 0.000 2.575 139 R HA 0.533 4.873 4.340 0.001 0.000 0.293 139 R C -1.377 174.976 176.300 0.089 0.000 0.983 139 R CA -0.562 55.631 56.100 0.155 0.000 0.887 139 R CB 2.159 32.540 30.300 0.136 0.000 1.184 139 R HN 0.822 nan 8.270 nan 0.000 0.445 140 G N -0.166 108.682 108.800 0.081 0.000 2.680 140 G HA2 0.242 4.202 3.960 0.001 0.000 0.290 140 G HA3 0.242 4.202 3.960 0.001 0.000 0.290 140 G C 0.273 175.184 174.900 0.019 0.000 1.355 140 G CA -0.306 44.815 45.100 0.035 0.000 0.903 140 G HN 0.596 nan 8.290 nan 0.000 0.474 141 S N -1.219 114.474 115.700 -0.012 0.000 2.470 141 S HA -0.018 4.453 4.470 0.001 0.000 0.225 141 S C 1.778 176.380 174.600 0.004 0.000 1.006 141 S CA 1.833 60.023 58.200 -0.018 0.000 0.934 141 S CB -0.016 63.147 63.200 -0.062 0.000 0.778 141 S HN 0.407 nan 8.310 nan 0.000 0.517 142 T N 2.244 116.803 114.554 0.007 0.000 2.901 142 T HA 0.115 4.466 4.350 0.001 0.000 0.252 142 T C 1.217 175.940 174.700 0.039 0.000 1.035 142 T CA 1.308 63.419 62.100 0.018 0.000 1.142 142 T CB -0.345 68.528 68.868 0.007 0.000 0.869 142 T HN 0.802 nan 8.240 nan 0.000 0.442 157 T N 1.805 116.413 114.554 0.090 0.000 2.743 157 T HA 0.634 4.984 4.350 0.001 0.000 0.293 157 T C -0.788 173.829 174.700 -0.139 0.000 0.945 157 T CA 0.038 62.166 62.100 0.048 0.000 1.030 157 T CB 0.278 69.158 68.868 0.019 0.000 0.912 157 T HN 0.421 nan 8.240 nan 0.000 0.483 158 H N 1.085 120.164 119.070 0.015 0.000 2.717 158 H HA 0.477 5.033 4.556 0.000 0.000 0.366 158 H C -0.544 174.760 175.328 -0.041 0.000 1.132 158 H CA -0.685 55.362 56.048 -0.002 0.000 1.180 158 H CB 2.217 31.990 29.762 0.018 0.000 1.678 158 H HN 0.476 nan 8.280 nan 0.000 0.537 159 S N 0.498 116.212 115.700 0.025 0.000 2.621 159 S HA 0.809 5.280 4.470 0.001 0.000 0.302 159 S C 0.345 174.934 174.600 -0.019 0.000 1.093 159 S CA -0.187 57.986 58.200 -0.044 0.000 1.017 159 S CB 2.269 65.420 63.200 -0.082 0.000 1.077 159 S HN 0.925 nan 8.310 nan 0.000 0.517 160 G N 0.710 109.475 108.800 -0.058 0.000 2.393 160 G HA2 0.532 4.493 3.960 0.001 0.000 0.264 160 G HA3 0.532 4.493 3.960 0.001 0.000 0.264 160 G C -1.430 173.427 174.900 -0.072 0.000 1.221 160 G CA -0.067 45.006 45.100 -0.044 0.000 0.912 160 G HN 1.151 nan 8.290 nan 0.000 0.483 161 S N -1.607 114.056 115.700 -0.062 0.000 2.618 161 S HA 0.700 5.170 4.470 0.001 0.000 0.277 161 S C -0.888 173.674 174.600 -0.063 0.000 1.138 161 S CA -0.674 57.486 58.200 -0.067 0.000 0.844 161 S CB 1.670 64.841 63.200 -0.048 0.000 1.127 161 S HN 1.188 nan 8.310 nan 0.000 0.474 162 V N 2.657 122.534 119.914 -0.062 0.000 2.470 162 V HA 0.265 4.385 4.120 0.001 0.000 0.276 162 V C 1.624 177.703 176.094 -0.025 0.000 1.040 162 V CA 0.562 62.836 62.300 -0.043 0.000 1.008 162 V CB 0.401 32.203 31.823 -0.036 0.000 0.990 162 V HN 1.190 nan 8.190 nan 0.000 0.477 163 T N 1.281 115.822 114.554 -0.022 0.000 3.014 163 T HA 0.605 4.956 4.350 0.001 0.000 0.250 163 T C 0.418 175.119 174.700 0.003 0.000 1.060 163 T CA 0.493 62.583 62.100 -0.016 0.000 1.040 163 T CB 0.477 69.326 68.868 -0.031 0.000 0.971 163 T HN 1.096 nan 8.240 nan 0.000 0.497 164 A N 0.280 123.111 122.820 0.019 0.000 2.567 164 A HA 0.680 5.001 4.320 0.001 0.000 0.291 164 A C -1.934 175.693 177.584 0.071 0.000 1.048 164 A CA -1.065 50.998 52.037 0.043 0.000 0.661 164 A CB 0.536 19.568 19.000 0.053 0.000 1.288 164 A HN 0.295 nan 8.150 nan 0.000 0.424 165 L N 0.630 121.898 121.223 0.077 0.000 2.301 165 L HA 0.593 4.934 4.340 0.001 0.000 0.264 165 L C 1.097 178.028 176.870 0.102 0.000 1.016 165 L CA -0.756 54.138 54.840 0.091 0.000 0.821 165 L CB 1.569 43.667 42.059 0.066 0.000 1.346 165 L HN 1.040 nan 8.230 nan 0.000 0.429 166 N N 0.548 119.316 118.700 0.112 0.000 2.721 166 N HA -0.192 4.548 4.740 0.001 0.000 0.249 166 N C -0.247 175.333 175.510 0.116 0.000 1.072 166 N CA 0.252 53.366 53.050 0.108 0.000 0.710 166 N CB -0.032 38.502 38.487 0.077 0.000 0.993 166 N HN 0.781 nan 8.380 nan 0.000 0.547 167 A N 0.205 123.115 122.820 0.150 0.000 2.351 167 A HA 0.466 4.787 4.320 0.001 0.000 0.257 167 A C 0.447 178.044 177.584 0.022 0.000 1.087 167 A CA 0.367 52.484 52.037 0.134 0.000 0.798 167 A CB 0.894 20.076 19.000 0.303 0.000 1.033 167 A HN 0.308 nan 8.150 nan 0.000 0.488 168 T N 1.052 115.575 114.554 -0.052 0.000 2.824 168 T HA 0.547 4.897 4.350 0.001 0.000 0.280 168 T C -0.714 173.740 174.700 -0.410 0.000 0.995 168 T CA -0.193 61.797 62.100 -0.184 0.000 1.009 168 T CB 0.969 69.798 68.868 -0.065 0.000 0.955 168 T HN 0.478 nan 8.240 nan 0.000 0.452 169 V N 4.359 123.890 119.914 -0.638 0.000 2.531 169 V HA 0.487 4.607 4.120 0.001 0.000 0.301 169 V C -0.307 175.268 176.094 -0.866 0.000 1.034 169 V CA -1.106 60.686 62.300 -0.846 0.000 0.865 169 V CB 1.899 32.998 31.823 -1.207 0.000 0.995 169 V HN 0.773 nan 8.190 nan 0.000 0.424 170 N N 2.869 121.168 118.700 -0.669 0.000 2.444 170 N HA 0.342 5.083 4.740 0.001 0.000 0.262 170 N C -0.337 174.910 175.510 -0.437 0.000 0.974 170 N CA -0.377 52.368 53.050 -0.508 0.000 0.933 170 N CB 0.954 39.265 38.487 -0.293 0.000 1.137 170 N HN 0.535 nan 8.380 nan 0.000 0.498 171 Y N 2.169 122.377 120.300 -0.153 0.000 2.466 171 Y HA 0.370 4.920 4.550 0.001 0.000 0.272 171 Y C 1.521 177.384 175.900 -0.061 0.000 1.169 171 Y CA 0.255 58.299 58.100 -0.092 0.000 1.285 171 Y CB -0.206 38.230 38.460 -0.040 0.000 1.078 171 Y HN 0.722 nan 8.280 nan 0.000 0.523 172 G N -0.669 108.152 108.800 0.035 0.000 2.705 172 G HA2 0.240 4.200 3.960 0.001 0.000 0.686 172 G HA3 0.240 4.200 3.960 0.001 0.000 0.686 172 G C 0.517 175.434 174.900 0.028 0.000 1.285 172 G CA -0.374 44.736 45.100 0.016 0.000 0.800 172 G HN 1.014 nan 8.290 nan 0.000 0.611 173 G N -0.756 108.049 108.800 0.009 0.000 2.221 173 G HA2 0.400 4.360 3.960 0.001 0.000 0.265 173 G HA3 0.400 4.360 3.960 0.001 0.000 0.265 173 G C 2.007 176.910 174.900 0.005 0.000 1.041 173 G CA 0.995 46.103 45.100 0.013 0.000 0.807 173 G HN 3.185 nan 8.290 nan 0.000 0.502 174 G N -1.103 107.687 108.800 -0.017 0.000 2.159 174 G HA2 -0.234 3.726 3.960 0.001 0.000 0.256 174 G HA3 -0.234 3.726 3.960 0.001 0.000 0.256 174 G C 0.092 174.949 174.900 -0.073 0.000 0.977 174 G CA 0.571 45.649 45.100 -0.037 0.000 0.652 174 G HN 0.853 nan 8.290 nan 0.000 0.531 175 D N 1.046 121.413 120.400 -0.056 0.000 2.551 175 D HA 0.407 5.048 4.640 0.001 0.000 0.223 175 D C 0.493 176.656 176.300 -0.229 0.000 1.144 175 D CA 0.179 54.115 54.000 -0.107 0.000 1.025 175 D CB 0.806 41.676 40.800 0.118 0.000 1.085 175 D HN 0.223 nan 8.370 nan 0.000 0.506 176 V N 1.601 121.321 119.914 -0.324 0.000 2.427 176 V HA 0.404 4.524 4.120 0.001 0.000 0.286 176 V C 0.568 176.237 176.094 -0.709 0.000 1.034 176 V CA -0.906 61.077 62.300 -0.527 0.000 0.893 176 V CB 1.790 33.278 31.823 -0.558 0.000 0.982 176 V HN 0.220 nan 8.190 nan 0.000 0.452 177 V N 2.666 122.111 119.914 -0.782 0.000 2.815 177 V HA 0.789 4.910 4.120 0.001 0.000 0.314 177 V C -1.328 174.354 176.094 -0.686 0.000 1.064 177 V CA -0.667 61.269 62.300 -0.607 0.000 0.952 177 V CB 1.795 33.471 31.823 -0.244 0.000 1.020 177 V HN 0.672 nan 8.190 nan 0.000 0.439 178 Y N 0.713 120.951 120.300 -0.104 0.000 2.605 178 Y HA 0.781 5.332 4.550 0.001 0.000 0.343 178 Y C 1.068 176.963 175.900 -0.007 0.000 1.036 178 Y CA -0.127 57.933 58.100 -0.067 0.000 1.065 178 Y CB 2.220 40.643 38.460 -0.062 0.000 1.288 178 Y HN 1.199 nan 8.280 nan 0.000 0.481 179 G N 1.074 109.989 108.800 0.192 0.000 2.147 179 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 179 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 179 G C -0.337 174.655 174.900 0.154 0.000 1.005 179 G CA -0.311 44.877 45.100 0.147 0.000 0.713 179 G HN 0.263 nan 8.290 nan 0.000 0.515 180 M N 0.202 119.897 119.600 0.159 0.000 2.235 180 M HA 0.427 4.908 4.480 0.001 0.000 0.351 180 M C 1.074 177.535 176.300 0.269 0.000 1.178 180 M CA -0.768 54.664 55.300 0.220 0.000 1.143 180 M CB 0.567 33.289 32.600 0.204 0.000 1.530 180 M HN 0.106 nan 8.290 nan 0.000 0.461 181 I N 2.624 123.376 120.570 0.303 0.000 2.471 181 I HA 0.165 4.336 4.170 0.001 0.000 0.286 181 I C 0.799 177.113 176.117 0.328 0.000 1.079 181 I CA -0.014 61.450 61.300 0.274 0.000 1.398 181 I CB 0.203 38.353 38.000 0.250 0.000 1.403 181 I HN 0.549 nan 8.210 nan 0.000 0.530 182 R N 5.103 125.712 120.500 0.180 0.000 2.312 182 R HA 0.546 4.886 4.340 0.001 0.000 0.311 182 R C -0.442 175.833 176.300 -0.042 0.000 1.004 182 R CA -0.242 55.844 56.100 -0.023 0.000 0.902 182 R CB 1.323 31.591 30.300 -0.053 0.000 1.073 182 R HN 0.847 nan 8.270 nan 0.000 0.457 183 T N 0.227 114.724 114.554 -0.094 0.000 2.841 183 T HA 0.375 4.725 4.350 0.001 0.000 0.296 183 T C -0.552 174.109 174.700 -0.065 0.000 1.166 183 T CA -1.133 60.947 62.100 -0.034 0.000 1.007 183 T CB 1.420 70.324 68.868 0.060 0.000 1.253 183 T HN 0.655 nan 8.240 nan 0.000 0.511 191 c N 2.131 120.733 118.600 0.003 0.000 2.411 191 c HA 0.805 5.376 4.570 0.001 0.000 0.358 191 c C -2.355 171.692 174.090 -0.071 0.000 1.349 191 c CA -1.789 54.505 56.329 -0.059 0.000 2.326 191 c CB 0.431 42.861 42.510 -0.134 0.000 2.166 191 c HN 0.685 nan 8.230 nan 0.000 0.609 192 P HA 0.406 nan 4.420 nan 0.000 0.276 192 P C 0.810 178.105 177.300 -0.009 0.000 1.253 192 P CA 1.967 65.058 63.100 -0.015 0.000 0.766 192 P CB 0.512 32.205 31.700 -0.013 0.000 0.845 193 G N 3.436 112.232 108.800 -0.007 0.000 2.352 193 G HA2 -0.191 3.770 3.960 0.001 0.000 0.204 193 G HA3 -0.191 3.770 3.960 0.001 0.000 0.204 193 G C 0.859 175.744 174.900 -0.025 0.000 1.004 193 G CA -0.199 44.891 45.100 -0.017 0.000 0.648 193 G HN 0.417 nan 8.290 nan 0.000 0.491 194 D N 1.514 121.905 120.400 -0.014 0.000 2.317 194 D HA 0.223 4.864 4.640 0.001 0.000 0.211 194 D C 1.495 177.789 176.300 -0.010 0.000 0.966 194 D CA 0.834 54.828 54.000 -0.010 0.000 0.876 194 D CB -0.004 40.794 40.800 -0.003 0.000 0.927 194 D HN 0.375 nan 8.370 nan 0.000 0.519 195 S N -0.444 115.259 115.700 0.004 0.000 2.571 195 S HA 0.209 4.680 4.470 0.001 0.000 0.298 195 S C 1.612 176.177 174.600 -0.059 0.000 1.280 195 S CA 0.874 59.086 58.200 0.019 0.000 1.052 195 S CB 0.500 63.742 63.200 0.069 0.000 0.799 195 S HN 0.481 nan 8.310 nan 0.000 0.501 196 G N 2.096 110.863 108.800 -0.055 0.000 2.189 196 G HA2 -0.222 3.738 3.960 0.001 0.000 0.267 196 G HA3 -0.222 3.738 3.960 0.001 0.000 0.267 196 G C 0.462 175.343 174.900 -0.032 0.000 0.975 196 G CA 0.145 45.212 45.100 -0.056 0.000 0.644 196 G HN 1.176 nan 8.290 nan 0.000 0.537 197 G N 0.477 109.270 108.800 -0.012 0.000 2.636 197 G HA2 0.529 4.490 3.960 0.001 0.000 0.246 197 G HA3 0.529 4.490 3.960 0.001 0.000 0.246 197 G C -1.689 173.205 174.900 -0.009 0.000 1.216 197 G CA -0.177 44.904 45.100 -0.031 0.000 0.854 197 G HN 0.327 nan 8.290 nan 0.000 0.572 198 P HA 0.231 nan 4.420 nan 0.000 0.279 198 P C -0.881 176.489 177.300 0.116 0.000 1.239 198 P CA -0.458 62.459 63.100 -0.304 0.000 0.789 198 P CB 1.710 32.873 31.700 -0.894 0.000 0.933 199 L N 5.503 126.868 121.223 0.237 0.000 2.316 199 L HA 0.440 4.781 4.340 0.001 0.000 0.280 199 L C -0.776 176.270 176.870 0.294 0.000 1.006 199 L CA -0.752 54.150 54.840 0.103 0.000 0.836 199 L CB 0.334 42.172 42.059 -0.369 0.000 1.221 199 L HN 0.329 nan 8.230 nan 0.000 0.418 200 Y N 1.788 122.130 120.300 0.069 0.000 2.630 200 Y HA 0.832 5.383 4.550 0.001 0.000 0.337 200 Y C -0.554 175.353 175.900 0.010 0.000 1.051 200 Y CA -1.584 56.576 58.100 0.099 0.000 1.121 200 Y CB 1.754 40.315 38.460 0.167 0.000 1.299 200 Y HN 0.374 nan 8.280 nan 0.000 0.498 201 S N 1.786 117.545 115.700 0.098 0.000 2.496 201 S HA 0.598 5.069 4.470 0.001 0.000 0.221 201 S C -0.133 174.527 174.600 0.099 0.000 1.260 201 S CA 0.123 58.318 58.200 -0.008 0.000 1.181 201 S CB -0.655 62.534 63.200 -0.018 0.000 1.136 201 S HN 1.948 nan 8.310 nan 0.000 0.467 208 R N 1.725 122.270 120.500 0.075 0.000 2.308 208 R HA 0.783 5.124 4.340 0.001 0.000 0.305 208 R C 0.143 176.477 176.300 0.057 0.000 1.053 208 R CA -0.070 56.049 56.100 0.032 0.000 0.957 208 R CB 1.182 31.495 30.300 0.022 0.000 1.022 208 R HN 0.430 nan 8.270 nan 0.000 0.461 209 A N 4.261 127.020 122.820 -0.102 0.000 2.362 209 A HA 0.240 4.560 4.320 0.001 0.000 0.276 209 A C 0.731 178.264 177.584 -0.086 0.000 1.153 209 A CA -0.377 51.508 52.037 -0.253 0.000 0.813 209 A CB 0.213 18.582 19.000 -1.051 0.000 1.081 209 A HN 0.689 nan 8.150 nan 0.000 0.507 210 I N 1.438 122.072 120.570 0.107 0.000 3.443 210 I HA 0.266 4.436 4.170 0.001 0.000 0.277 210 I C 1.211 177.413 176.117 0.143 0.000 1.169 210 I CA 1.293 62.638 61.300 0.075 0.000 1.419 210 I CB -0.744 37.276 38.000 0.033 0.000 1.331 210 I HN 0.702 nan 8.210 nan 0.000 0.458 211 G N 1.137 110.107 108.800 0.283 0.000 2.663 211 G HA2 0.679 4.639 3.960 0.001 0.000 0.299 211 G HA3 0.679 4.639 3.960 0.001 0.000 0.299 211 G C -1.878 173.328 174.900 0.510 0.000 1.372 211 G CA -0.449 44.870 45.100 0.365 0.000 0.781 211 G HN -0.038 nan 8.290 nan 0.000 0.491 212 L N 0.604 122.128 121.223 0.502 0.000 2.410 212 L HA 0.429 4.769 4.340 0.001 0.000 0.270 212 L C -0.019 177.041 176.870 0.317 0.000 0.983 212 L CA -0.814 54.257 54.840 0.385 0.000 0.822 212 L CB 2.450 44.687 42.059 0.296 0.000 1.285 212 L HN 0.466 nan 8.230 nan 0.000 0.409 213 T N 0.616 115.273 114.554 0.172 0.000 2.793 213 T HA -0.003 4.347 4.350 0.001 0.000 0.289 213 T C 0.887 175.563 174.700 -0.040 0.000 0.956 213 T CA 0.315 62.308 62.100 -0.178 0.000 1.177 213 T CB 1.192 70.005 68.868 -0.092 0.000 0.897 213 T HN 0.743 nan 8.240 nan 0.000 0.533 214 S N 2.351 118.008 115.700 -0.072 0.000 2.510 214 S HA 0.549 5.020 4.470 0.001 0.000 0.230 214 S C 0.961 175.601 174.600 0.068 0.000 1.066 214 S CA 0.722 59.014 58.200 0.153 0.000 0.941 214 S CB -0.015 63.342 63.200 0.262 0.000 0.829 214 S HN 1.093 nan 8.310 nan 0.000 0.530 215 G N -1.459 107.375 108.800 0.057 0.000 2.333 215 G HA2 0.494 4.454 3.960 0.001 0.000 0.288 215 G HA3 0.494 4.454 3.960 0.001 0.000 0.288 215 G C -0.126 174.935 174.900 0.268 0.000 1.286 215 G CA -0.105 45.047 45.100 0.088 0.000 0.865 215 G HN 1.297 nan 8.290 nan 0.000 0.506 216 G N -1.492 107.491 108.800 0.306 0.000 2.403 216 G HA2 0.706 4.667 3.960 0.001 0.000 0.223 216 G HA3 0.706 4.667 3.960 0.001 0.000 0.223 216 G C -0.231 174.797 174.900 0.213 0.000 1.287 216 G CA 0.955 46.295 45.100 0.401 0.000 0.982 216 G HN 2.408 nan 8.290 nan 0.000 0.471 217 S N -1.438 114.353 115.700 0.151 0.000 2.720 217 S HA 0.982 5.453 4.470 0.001 0.000 0.287 217 S C 0.718 175.342 174.600 0.039 0.000 1.168 217 S CA 0.562 58.813 58.200 0.085 0.000 0.832 217 S CB 1.397 64.652 63.200 0.092 0.000 1.166 217 S HN 2.936 nan 8.310 nan 0.000 0.493 218 G N 1.079 109.894 108.800 0.025 0.000 2.525 218 G HA2 0.135 4.095 3.960 0.001 0.000 0.248 218 G HA3 0.135 4.095 3.960 0.001 0.000 0.248 218 G C -0.624 174.273 174.900 -0.005 0.000 1.238 218 G CA 0.571 45.675 45.100 0.008 0.000 0.926 218 G HN 2.274 nan 8.290 nan 0.000 0.574 219 N N -3.770 114.919 118.700 -0.018 0.000 3.355 219 N HA 0.400 5.140 4.740 0.001 0.000 0.238 219 N C 0.363 175.841 175.510 -0.053 0.000 1.466 219 N CA 0.240 53.268 53.050 -0.037 0.000 0.882 219 N CB 0.453 38.924 38.487 -0.027 0.000 1.406 219 N HN 0.903 nan 8.380 nan 0.000 0.500 220 c N -0.859 117.691 118.600 -0.085 0.000 2.481 220 c HA 0.181 4.751 4.570 0.001 0.000 0.275 220 c C 2.484 176.557 174.090 -0.028 0.000 1.419 220 c CA 1.042 57.301 56.329 -0.117 0.000 1.773 220 c CB -1.286 41.069 42.510 -0.259 0.000 1.862 220 c HN 0.777 nan 8.230 nan 0.000 0.530 221 S N 1.106 116.798 115.700 -0.013 0.000 2.356 221 S HA -0.073 4.398 4.470 0.001 0.000 0.219 221 S C 2.013 176.618 174.600 0.008 0.000 1.036 221 S CA 1.741 59.946 58.200 0.008 0.000 0.965 221 S CB -0.095 63.109 63.200 0.007 0.000 0.864 221 S HN 0.692 nan 8.310 nan 0.000 0.471 222 S N 0.454 116.155 115.700 0.001 0.000 2.528 222 S HA 0.485 4.955 4.470 0.001 0.000 0.219 222 S C 1.009 175.610 174.600 0.002 0.000 0.985 222 S CA 0.252 58.454 58.200 0.003 0.000 0.914 222 S CB -0.136 63.066 63.200 0.002 0.000 0.776 222 S HN 1.000 nan 8.310 nan 0.000 0.526 223 G N -0.358 108.440 108.800 -0.004 0.000 2.662 223 G HA2 0.412 4.372 3.960 0.001 0.000 0.686 223 G HA3 0.412 4.372 3.960 0.001 0.000 0.686 223 G C -0.345 174.548 174.900 -0.011 0.000 1.271 223 G CA -0.625 44.472 45.100 -0.005 0.000 0.816 223 G HN 1.079 nan 8.290 nan 0.000 0.608 224 G N -1.459 107.332 108.800 -0.015 0.000 2.554 224 G HA2 0.869 4.829 3.960 0.001 0.000 0.306 224 G HA3 0.869 4.829 3.960 0.001 0.000 0.306 224 G C -0.942 173.939 174.900 -0.032 0.000 1.320 224 G CA 0.626 45.716 45.100 -0.017 0.000 0.800 224 G HN 1.383 nan 8.290 nan 0.000 0.481 225 T N 0.907 115.433 114.554 -0.047 0.000 2.812 225 T HA 0.703 5.054 4.350 0.001 0.000 0.282 225 T C -0.647 173.957 174.700 -0.160 0.000 0.990 225 T CA -0.215 61.803 62.100 -0.137 0.000 0.960 225 T CB 1.592 70.356 68.868 -0.173 0.000 0.948 225 T HN 0.545 nan 8.240 nan 0.000 0.438 226 T N 3.220 117.648 114.554 -0.210 0.000 2.876 226 T HA 0.665 5.015 4.350 0.001 0.000 0.289 226 T C -0.996 173.536 174.700 -0.281 0.000 1.014 226 T CA -0.525 61.478 62.100 -0.162 0.000 0.986 226 T CB 0.702 69.525 68.868 -0.074 0.000 1.021 226 T HN 0.330 nan 8.240 nan 0.000 0.458 227 F N 2.048 121.909 119.950 -0.148 0.000 2.480 227 F HA 0.754 5.281 4.527 0.000 0.000 0.329 227 F C -0.521 175.113 175.800 -0.277 0.000 1.091 227 F CA -1.189 56.792 58.000 -0.032 0.000 0.972 227 F CB 1.140 40.154 39.000 0.024 0.000 1.150 227 F HN 0.407 nan 8.300 nan 0.000 0.467 228 F N 0.286 120.409 119.950 0.289 0.000 2.551 228 F HA 0.458 4.985 4.527 0.001 0.000 0.316 228 F C -0.290 175.646 175.800 0.227 0.000 1.089 228 F CA -1.245 56.893 58.000 0.231 0.000 0.915 228 F CB 1.780 40.885 39.000 0.175 0.000 1.186 228 F HN 0.317 nan 8.300 nan 0.000 0.456 229 Q N 4.154 124.202 119.800 0.414 0.000 2.279 229 Q HA 0.454 4.794 4.340 0.001 0.000 0.256 229 Q C -2.806 173.384 176.000 0.316 0.000 0.937 229 Q CA -1.917 54.088 55.803 0.336 0.000 0.933 229 Q CB 1.445 30.381 28.738 0.330 0.000 1.189 229 Q HN 0.193 nan 8.270 nan 0.000 0.417 230 P HA -0.121 nan 4.420 nan 0.000 0.261 230 P C 0.107 177.493 177.300 0.145 0.000 1.183 230 P CA 0.138 63.343 63.100 0.174 0.000 0.761 230 P CB 0.868 32.644 31.700 0.126 0.000 0.785 231 V N 3.609 123.592 119.914 0.116 0.000 2.667 231 V HA -0.179 3.941 4.120 0.001 0.000 0.252 231 V C 2.061 178.133 176.094 -0.037 0.000 1.065 231 V CA 2.643 64.980 62.300 0.061 0.000 1.083 231 V CB -1.228 30.625 31.823 0.049 0.000 0.692 231 V HN 0.698 nan 8.190 nan 0.000 0.468 232 T N -2.718 111.813 114.554 -0.037 0.000 2.788 232 T HA -0.240 4.111 4.350 0.001 0.000 0.268 232 T C 1.777 176.420 174.700 -0.095 0.000 1.044 232 T CA 1.538 63.598 62.100 -0.066 0.000 1.139 232 T CB -0.427 68.416 68.868 -0.042 0.000 0.867 232 T HN 0.506 nan 8.240 nan 0.000 0.454 233 E N 1.787 121.943 120.200 -0.075 0.000 2.118 233 E HA -0.056 4.295 4.350 0.001 0.000 0.195 233 E C 2.048 178.429 176.600 -0.364 0.000 0.992 233 E CA 1.154 57.485 56.400 -0.115 0.000 0.804 233 E CB -0.373 29.345 29.700 0.030 0.000 0.741 233 E HN 0.678 nan 8.360 nan 0.000 0.458 234 A N 0.752 123.281 122.820 -0.485 0.000 2.223 234 A HA 0.036 4.357 4.320 0.001 0.000 0.222 234 A C 1.503 178.807 177.584 -0.467 0.000 1.317 234 A CA 0.900 52.413 52.037 -0.873 0.000 0.985 234 A CB -0.578 18.034 19.000 -0.648 0.000 0.858 234 A HN 0.191 nan 8.150 nan 0.000 0.496 235 S N -1.122 114.472 115.700 -0.177 0.000 2.862 235 S HA -0.452 4.018 4.470 0.001 0.000 0.370 235 S C 2.000 176.481 174.600 -0.198 0.000 1.604 235 S CA 2.572 60.683 58.200 -0.147 0.000 1.100 235 S CB -0.996 62.133 63.200 -0.119 0.000 0.976 235 S HN 1.498 nan 8.310 nan 0.000 0.479 236 A N -0.910 121.696 122.820 -0.357 0.000 1.940 236 A HA -0.057 4.263 4.320 0.001 0.000 0.219 236 A C 1.628 178.984 177.584 -0.380 0.000 1.176 236 A CA 2.019 53.791 52.037 -0.441 0.000 0.631 236 A CB -0.639 17.970 19.000 -0.652 0.000 0.814 236 A HN 0.788 nan 8.150 nan 0.000 0.446 237 Y N -1.292 118.910 120.300 -0.163 0.000 2.458 237 Y HA 0.407 4.957 4.550 0.002 0.000 0.256 237 Y C 1.721 177.523 175.900 -0.164 0.000 1.159 237 Y CA -0.349 57.647 58.100 -0.175 0.000 1.261 237 Y CB -0.327 37.973 38.460 -0.266 0.000 1.119 237 Y HN 0.411 nan 8.280 nan 0.000 0.524 238 G N 1.040 109.829 108.800 -0.019 0.000 2.176 238 G HA2 -0.229 3.731 3.960 0.001 0.000 0.252 238 G HA3 -0.229 3.731 3.960 0.001 0.000 0.252 238 G C 0.070 174.952 174.900 -0.030 0.000 1.024 238 G CA 0.322 45.406 45.100 -0.026 0.000 0.755 238 G HN 0.439 nan 8.290 nan 0.000 0.507 239 V N -2.629 117.264 119.914 -0.035 0.000 3.093 239 V HA 1.004 5.124 4.120 0.001 0.000 0.320 239 V C 0.300 176.388 176.094 -0.010 0.000 1.093 239 V CA -0.138 62.146 62.300 -0.026 0.000 1.016 239 V CB 1.961 33.751 31.823 -0.054 0.000 1.096 239 V HN 1.310 nan 8.190 nan 0.000 0.452 240 S N 0.200 115.913 115.700 0.023 0.000 2.569 240 S HA 0.801 5.271 4.470 0.001 0.000 0.280 240 S C -0.450 174.192 174.600 0.071 0.000 1.111 240 S CA -0.421 57.791 58.200 0.021 0.000 0.887 240 S CB 1.272 64.480 63.200 0.013 0.000 1.095 240 S HN 1.877 nan 8.310 nan 0.000 0.476 241 V N 0.544 120.458 119.914 0.000 0.000 2.881 241 V HA 0.827 4.948 4.120 0.001 0.000 0.303 241 V C -0.415 175.700 176.094 0.035 0.000 1.070 241 V CA -0.335 61.937 62.300 -0.046 0.000 1.074 241 V CB -0.287 31.422 31.823 -0.192 0.000 1.012 241 V HN 1.286 nan 8.190 nan 0.000 0.482 242 Y N 0.000 120.323 120.300 0.038 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 242 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 242 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758