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 3fs7_1_A DATA FIRST_RESID 1 DATA SEQUENCE AITDILSAKD IESALSSCQA ADSFNYKSFF STVGLSSKTP DQIKKVFGIL DATA SEQUENCE DQDKSGFIEE EELQLFLKNF SSSARVLTSA ETKAFLAAGD TDGDGKIGVE DATA SEQUENCE EFQSLVKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.554 177.584 -0.050 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 I N 1.222 121.744 120.570 -0.079 0.000 2.361 2 I HA -0.118 4.052 4.170 0.001 0.000 0.251 2 I C 2.296 178.407 176.117 -0.011 0.000 1.133 2 I CA 3.018 64.270 61.300 -0.081 0.000 1.413 2 I CB -0.002 37.885 38.000 -0.189 0.000 1.073 2 I HN 0.832 nan 8.210 nan 0.000 0.424 3 T N -3.113 111.439 114.554 -0.003 0.000 3.160 3 T HA -0.020 4.330 4.350 0.001 0.000 0.257 3 T C 1.354 176.064 174.700 0.016 0.000 1.147 3 T CA 0.619 62.732 62.100 0.021 0.000 1.064 3 T CB -0.582 68.298 68.868 0.020 0.000 0.949 3 T HN 0.241 nan 8.240 nan 0.000 0.526 4 D N 1.054 121.458 120.400 0.007 0.000 2.310 4 D HA 0.133 4.773 4.640 0.001 0.000 0.212 4 D C 1.544 177.855 176.300 0.019 0.000 0.965 4 D CA 0.696 54.701 54.000 0.009 0.000 0.879 4 D CB 0.110 40.912 40.800 0.002 0.000 0.921 4 D HN 0.526 nan 8.370 nan 0.000 0.510 5 I N -1.129 119.458 120.570 0.029 0.000 4.607 5 I HA 0.102 4.272 4.170 0.001 0.000 0.324 5 I C 0.157 176.306 176.117 0.052 0.000 1.279 5 I CA 0.090 61.415 61.300 0.040 0.000 1.286 5 I CB 1.101 39.131 38.000 0.049 0.000 1.265 5 I HN -0.225 nan 8.210 nan 0.000 0.446 6 L N 0.439 121.700 121.223 0.064 0.000 2.342 6 L HA 0.422 4.763 4.340 0.001 0.000 0.271 6 L C 0.174 177.083 176.870 0.064 0.000 1.008 6 L CA -0.576 54.312 54.840 0.081 0.000 0.818 6 L CB 2.096 44.244 42.059 0.147 0.000 1.296 6 L HN -0.060 nan 8.230 nan 0.000 0.427 7 S N 1.077 116.806 115.700 0.049 0.000 2.505 7 S HA 0.304 4.774 4.470 0.001 0.000 0.276 7 S C 1.137 175.763 174.600 0.043 0.000 1.274 7 S CA -0.005 58.216 58.200 0.035 0.000 1.053 7 S CB 1.431 64.643 63.200 0.018 0.000 0.919 7 S HN 0.721 nan 8.310 nan 0.000 0.490 8 A N 5.154 128.001 122.820 0.044 0.000 1.986 8 A HA -0.121 4.199 4.320 0.001 0.000 0.220 8 A C 2.052 179.657 177.584 0.034 0.000 1.171 8 A CA 2.081 54.148 52.037 0.051 0.000 0.640 8 A CB -0.636 18.388 19.000 0.041 0.000 0.811 8 A HN 0.834 nan 8.150 nan 0.000 0.451 9 K N 0.355 120.766 120.400 0.019 0.000 2.057 9 K HA -0.123 4.198 4.320 0.001 0.000 0.206 9 K C 1.298 177.892 176.600 -0.011 0.000 1.050 9 K CA 1.879 58.169 56.287 0.006 0.000 0.935 9 K CB -0.381 32.121 32.500 0.003 0.000 0.715 9 K HN 0.377 nan 8.250 nan 0.000 0.439 10 D N 0.354 120.743 120.400 -0.018 0.000 2.144 10 D HA -0.127 4.514 4.640 0.001 0.000 0.199 10 D C 1.962 178.203 176.300 -0.098 0.000 0.984 10 D CA 1.275 55.242 54.000 -0.055 0.000 0.834 10 D CB -0.113 40.658 40.800 -0.047 0.000 0.955 10 D HN 0.284 nan 8.370 nan 0.000 0.465 11 I N 0.962 121.503 120.570 -0.049 0.000 2.226 11 I HA -0.230 3.941 4.170 0.001 0.000 0.245 11 I C 2.491 178.587 176.117 -0.035 0.000 1.100 11 I CA 1.033 62.303 61.300 -0.051 0.000 1.374 11 I CB -0.195 37.880 38.000 0.126 0.000 1.057 11 I HN 0.021 nan 8.210 nan 0.000 0.413 12 E N 0.861 121.063 120.200 0.003 0.000 2.058 12 E HA -0.224 4.126 4.350 0.001 0.000 0.194 12 E C 2.245 178.840 176.600 -0.008 0.000 0.997 12 E CA 1.801 58.210 56.400 0.016 0.000 0.801 12 E CB 0.091 29.802 29.700 0.019 0.000 0.746 12 E HN 0.384 nan 8.360 nan 0.000 0.450 13 S N 0.279 115.954 115.700 -0.041 0.000 2.382 13 S HA -0.117 4.353 4.470 0.001 0.000 0.228 13 S C 1.990 176.542 174.600 -0.080 0.000 1.027 13 S CA 0.928 59.097 58.200 -0.051 0.000 0.991 13 S CB -0.158 63.006 63.200 -0.060 0.000 0.823 13 S HN 0.476 nan 8.310 nan 0.000 0.469 14 A N 1.217 123.931 122.820 -0.177 0.000 1.930 14 A HA 0.061 4.382 4.320 0.001 0.000 0.217 14 A C 2.079 179.646 177.584 -0.029 0.000 1.175 14 A CA 0.977 52.836 52.037 -0.297 0.000 0.627 14 A CB -0.571 17.883 19.000 -0.911 0.000 0.815 14 A HN 0.447 nan 8.150 nan 0.000 0.443 15 L N -0.634 120.621 121.223 0.055 0.000 2.072 15 L HA -0.106 4.234 4.340 0.001 0.000 0.205 15 L C 2.772 179.723 176.870 0.136 0.000 1.079 15 L CA 1.279 56.236 54.840 0.195 0.000 0.752 15 L CB -0.372 41.793 42.059 0.176 0.000 0.906 15 L HN 0.299 nan 8.230 nan 0.000 0.436 16 S N -0.829 114.915 115.700 0.074 0.000 2.399 16 S HA -0.201 4.270 4.470 0.001 0.000 0.231 16 S C 2.183 176.818 174.600 0.059 0.000 1.022 16 S CA 1.569 59.804 58.200 0.057 0.000 0.983 16 S CB -0.192 63.026 63.200 0.031 0.000 0.803 16 S HN 0.389 nan 8.310 nan 0.000 0.480 17 S N 0.745 116.478 115.700 0.055 0.000 2.383 17 S HA -0.114 4.356 4.470 0.001 0.000 0.227 17 S C 1.571 176.220 174.600 0.082 0.000 1.026 17 S CA 1.246 59.474 58.200 0.047 0.000 0.981 17 S CB -0.384 62.826 63.200 0.017 0.000 0.818 17 S HN 0.779 nan 8.310 nan 0.000 0.472 18 C N 1.357 120.746 119.300 0.148 0.000 2.469 18 C HA 0.573 5.034 4.460 0.001 0.000 0.298 18 C C 1.586 176.679 174.990 0.173 0.000 1.436 18 C CA -0.863 58.268 59.018 0.188 0.000 1.783 18 C CB -0.768 27.171 27.740 0.332 0.000 2.726 18 C HN 0.314 nan 8.230 nan 0.000 0.541 19 Q N 1.585 121.457 119.800 0.121 0.000 2.230 19 Q HA 0.130 4.471 4.340 0.001 0.000 0.202 19 Q C 1.370 177.419 176.000 0.083 0.000 0.963 19 Q CA 1.200 57.063 55.803 0.099 0.000 0.866 19 Q CB -0.073 28.711 28.738 0.075 0.000 0.931 19 Q HN 0.880 nan 8.270 nan 0.000 0.452 20 A N 0.962 123.828 122.820 0.076 0.000 2.388 20 A HA 0.506 4.827 4.320 0.001 0.000 0.257 20 A C -0.046 177.581 177.584 0.072 0.000 1.095 20 A CA 0.116 52.190 52.037 0.062 0.000 0.791 20 A CB 0.298 19.328 19.000 0.049 0.000 1.029 20 A HN 0.248 nan 8.150 nan 0.000 0.489 21 A N 2.279 125.134 122.820 0.058 0.000 2.531 21 A HA 0.408 4.728 4.320 0.001 0.000 0.236 21 A C 0.565 178.187 177.584 0.062 0.000 1.062 21 A CA 0.628 52.700 52.037 0.058 0.000 0.760 21 A CB -0.204 18.821 19.000 0.043 0.000 0.995 21 A HN 1.087 nan 8.150 nan 0.000 0.501 22 D N 0.520 120.966 120.400 0.076 0.000 3.012 22 D HA -0.188 4.453 4.640 0.001 0.000 0.222 22 D C 1.136 177.482 176.300 0.078 0.000 1.167 22 D CA 1.672 55.718 54.000 0.077 0.000 0.854 22 D CB -1.518 39.313 40.800 0.051 0.000 1.107 22 D HN 0.902 nan 8.370 nan 0.000 0.421 23 S N -1.088 114.673 115.700 0.101 0.000 2.517 23 S HA 0.080 4.551 4.470 0.001 0.000 0.214 23 S C 0.525 175.180 174.600 0.091 0.000 0.991 23 S CA -0.558 57.689 58.200 0.078 0.000 0.906 23 S CB 0.136 63.382 63.200 0.077 0.000 0.789 23 S HN 0.256 nan 8.310 nan 0.000 0.513 24 F N 4.225 124.170 119.950 -0.008 0.000 2.484 24 F HA 0.508 5.035 4.527 0.000 0.000 0.360 24 F C -0.140 175.597 175.800 -0.105 0.000 1.101 24 F CA -0.338 57.642 58.000 -0.033 0.000 1.251 24 F CB 0.544 39.525 39.000 -0.032 0.000 1.132 24 F HN 0.402 nan 8.300 nan 0.000 0.570 25 N N 3.947 121.981 118.700 -1.109 0.000 2.503 25 N HA 0.120 4.860 4.740 0.001 0.000 0.287 25 N C -0.175 174.527 175.510 -1.346 0.000 1.096 25 N CA -0.743 51.703 53.050 -1.007 0.000 0.936 25 N CB 0.483 38.652 38.487 -0.529 0.000 1.570 25 N HN 0.582 nan 8.380 nan 0.000 0.504 26 Y N 2.082 121.565 120.300 -1.362 0.000 2.207 26 Y HA 0.043 4.593 4.550 0.001 0.000 0.287 26 Y C 1.363 176.732 175.900 -0.885 0.000 1.156 26 Y CA 0.963 58.279 58.100 -1.308 0.000 1.182 26 Y CB -0.161 37.338 38.460 -1.601 0.000 0.979 26 Y HN 0.447 nan 8.280 nan 0.000 0.521 27 K N 0.513 120.039 120.400 -1.456 0.000 2.057 27 K HA -0.120 4.200 4.320 0.001 0.000 0.207 27 K C 2.317 178.685 176.600 -0.387 0.000 1.049 27 K CA 1.537 57.293 56.287 -0.884 0.000 0.931 27 K CB -0.251 31.749 32.500 -0.833 0.000 0.714 27 K HN 0.352 nan 8.250 nan 0.000 0.440 28 S N 0.766 116.234 115.700 -0.387 0.000 2.355 28 S HA -0.117 4.353 4.470 0.001 0.000 0.222 28 S C 1.636 176.188 174.600 -0.081 0.000 1.031 28 S CA 1.005 59.079 58.200 -0.210 0.000 0.993 28 S CB -0.299 62.769 63.200 -0.221 0.000 0.859 28 S HN 0.257 nan 8.310 nan 0.000 0.453 29 F N 1.392 121.224 119.950 -0.197 0.000 2.102 29 F HA -0.105 4.423 4.527 0.000 0.000 0.298 29 F C 1.816 177.770 175.800 0.256 0.000 1.105 29 F CA 1.318 59.344 58.000 0.044 0.000 1.239 29 F CB -0.267 38.834 39.000 0.169 0.000 0.991 29 F HN 0.105 nan 8.300 nan 0.000 0.474 30 F N 0.529 120.620 119.950 0.236 0.000 2.126 30 F HA -0.230 4.298 4.527 0.000 0.000 0.299 30 F C 3.021 178.855 175.800 0.057 0.000 1.096 30 F CA 1.316 59.447 58.000 0.218 0.000 1.255 30 F CB -1.652 37.471 39.000 0.204 0.000 0.997 30 F HN 0.142 nan 8.300 nan 0.000 0.479 31 S N -1.277 114.527 115.700 0.173 0.000 2.371 31 S HA -0.142 4.329 4.470 0.001 0.000 0.224 31 S C 2.001 176.593 174.600 -0.013 0.000 1.029 31 S CA 1.619 59.851 58.200 0.054 0.000 0.978 31 S CB -0.968 62.234 63.200 0.004 0.000 0.833 31 S HN 0.327 nan 8.310 nan 0.000 0.466 32 T N 2.650 117.160 114.554 -0.073 0.000 2.788 32 T HA -0.041 4.310 4.350 0.001 0.000 0.268 32 T C 1.878 176.483 174.700 -0.158 0.000 1.044 32 T CA 1.623 63.640 62.100 -0.138 0.000 1.139 32 T CB -0.596 68.146 68.868 -0.210 0.000 0.867 32 T HN 0.599 nan 8.240 nan 0.000 0.454 33 V N -0.963 118.833 119.914 -0.197 0.000 3.461 33 V HA 0.488 4.609 4.120 0.001 0.000 0.267 33 V C 1.542 177.625 176.094 -0.018 0.000 1.186 33 V CA 0.410 62.629 62.300 -0.135 0.000 1.154 33 V CB -1.132 30.590 31.823 -0.167 0.000 0.802 33 V HN 0.557 nan 8.190 nan 0.000 0.474 34 G N 0.540 109.339 108.800 -0.001 0.000 2.204 34 G HA2 -0.233 3.727 3.960 0.001 0.000 0.244 34 G HA3 -0.233 3.727 3.960 0.001 0.000 0.244 34 G C 0.351 175.272 174.900 0.035 0.000 1.062 34 G CA 0.488 45.600 45.100 0.019 0.000 0.798 34 G HN 0.491 nan 8.290 nan 0.000 0.496 35 L N 0.054 121.301 121.223 0.041 0.000 2.217 35 L HA -0.043 4.298 4.340 0.001 0.000 0.211 35 L C 2.835 179.717 176.870 0.019 0.000 1.107 35 L CA 1.625 56.470 54.840 0.009 0.000 0.783 35 L CB -0.294 41.689 42.059 -0.127 0.000 0.919 35 L HN 0.387 nan 8.230 nan 0.000 0.442 36 S N -0.370 115.361 115.700 0.052 0.000 2.400 36 S HA -0.156 4.314 4.470 0.001 0.000 0.232 36 S C 1.867 176.488 174.600 0.034 0.000 1.025 36 S CA 1.561 59.795 58.200 0.057 0.000 0.993 36 S CB -0.206 63.033 63.200 0.065 0.000 0.808 36 S HN 0.614 nan 8.310 nan 0.000 0.478 37 S N 0.054 115.771 115.700 0.028 0.000 2.556 37 S HA 0.236 4.706 4.470 0.001 0.000 0.216 37 S C 0.350 174.963 174.600 0.022 0.000 0.970 37 S CA -0.377 57.836 58.200 0.022 0.000 0.912 37 S CB 0.099 63.310 63.200 0.019 0.000 0.790 37 S HN 0.055 nan 8.310 nan 0.000 0.504 38 K N 3.267 123.682 120.400 0.025 0.000 2.202 38 K HA 0.304 4.624 4.320 0.001 0.000 0.264 38 K C 0.741 177.357 176.600 0.027 0.000 1.010 38 K CA 0.036 56.341 56.287 0.030 0.000 0.940 38 K CB 0.792 33.317 32.500 0.041 0.000 0.983 38 K HN 0.484 nan 8.250 nan 0.000 0.475 39 T N -1.734 112.838 114.554 0.029 0.000 2.847 39 T HA 0.214 4.564 4.350 0.001 0.000 0.279 39 T C -1.746 172.973 174.700 0.031 0.000 0.984 39 T CA -1.692 60.423 62.100 0.025 0.000 0.988 39 T CB 0.886 69.767 68.868 0.021 0.000 1.040 39 T HN 0.130 nan 8.240 nan 0.000 0.528 40 P HA -0.110 nan 4.420 nan 0.000 0.216 40 P C 1.106 178.428 177.300 0.036 0.000 1.154 40 P CA 1.137 64.252 63.100 0.025 0.000 0.865 40 P CB -0.014 31.692 31.700 0.011 0.000 0.789 41 D N -0.949 119.469 120.400 0.030 0.000 2.117 41 D HA -0.153 4.488 4.640 0.001 0.000 0.197 41 D C 2.097 178.427 176.300 0.050 0.000 0.987 41 D CA 1.149 55.168 54.000 0.033 0.000 0.829 41 D CB -0.494 40.320 40.800 0.023 0.000 0.961 41 D HN 0.312 nan 8.370 nan 0.000 0.460 42 Q N 0.078 119.909 119.800 0.053 0.000 2.084 42 Q HA -0.065 4.276 4.340 0.001 0.000 0.202 42 Q C 2.490 178.554 176.000 0.107 0.000 0.978 42 Q CA 0.767 56.610 55.803 0.066 0.000 0.844 42 Q CB 0.014 28.785 28.738 0.055 0.000 0.898 42 Q HN 0.336 nan 8.270 nan 0.000 0.426 43 I N 0.769 121.413 120.570 0.122 0.000 2.226 43 I HA -0.285 3.885 4.170 0.001 0.000 0.245 43 I C 2.122 178.407 176.117 0.280 0.000 1.100 43 I CA 1.208 62.639 61.300 0.218 0.000 1.374 43 I CB -0.206 37.888 38.000 0.156 0.000 1.057 43 I HN 0.135 nan 8.210 nan 0.000 0.413 44 K N 0.787 121.285 120.400 0.163 0.000 2.097 44 K HA -0.242 4.078 4.320 0.001 0.000 0.206 44 K C 2.169 178.863 176.600 0.156 0.000 1.049 44 K CA 1.418 57.788 56.287 0.138 0.000 0.933 44 K CB -0.145 32.388 32.500 0.055 0.000 0.717 44 K HN 0.202 nan 8.250 nan 0.000 0.442 45 K N 0.975 121.439 120.400 0.108 0.000 2.025 45 K HA -0.117 4.203 4.320 0.001 0.000 0.207 45 K C 1.942 178.574 176.600 0.054 0.000 1.049 45 K CA 1.071 57.398 56.287 0.065 0.000 0.933 45 K CB 0.045 32.571 32.500 0.043 0.000 0.714 45 K HN -0.098 nan 8.250 nan 0.000 0.438 46 V N 1.189 121.163 119.914 0.100 0.000 2.343 46 V HA -0.234 3.886 4.120 0.001 0.000 0.247 46 V C 2.050 178.124 176.094 -0.033 0.000 1.051 46 V CA 1.961 64.304 62.300 0.072 0.000 1.036 46 V CB -0.617 31.335 31.823 0.215 0.000 0.654 46 V HN 0.357 nan 8.190 nan 0.000 0.451 47 F N 1.970 121.821 119.950 -0.164 0.000 2.069 47 F HA -0.127 4.401 4.527 0.001 0.000 0.298 47 F C 2.243 177.887 175.800 -0.260 0.000 1.113 47 F CA 1.907 59.660 58.000 -0.412 0.000 1.214 47 F CB -0.935 37.900 39.000 -0.276 0.000 0.978 47 F HN 0.158 nan 8.300 nan 0.000 0.474 48 G N 0.633 109.409 108.800 -0.039 0.000 2.469 48 G HA2 -0.271 3.689 3.960 0.001 0.000 0.220 48 G HA3 -0.271 3.689 3.960 0.001 0.000 0.220 48 G C 1.773 176.543 174.900 -0.216 0.000 1.136 48 G CA 1.386 46.417 45.100 -0.114 0.000 0.759 48 G HN 0.509 nan 8.290 nan 0.000 0.562 49 I N 0.098 120.543 120.570 -0.208 0.000 2.286 49 I HA -0.052 4.119 4.170 0.001 0.000 0.245 49 I C 2.643 178.581 176.117 -0.299 0.000 1.104 49 I CA 0.509 61.673 61.300 -0.228 0.000 1.397 49 I CB -0.162 37.705 38.000 -0.221 0.000 1.072 49 I HN 0.124 nan 8.210 nan 0.000 0.417 50 L N 0.141 121.139 121.223 -0.374 0.000 2.083 50 L HA -0.170 4.170 4.340 0.001 0.000 0.209 50 L C 1.071 177.692 176.870 -0.414 0.000 1.083 50 L CA 0.740 55.352 54.840 -0.380 0.000 0.752 50 L CB -0.602 41.217 42.059 -0.399 0.000 0.899 50 L HN 0.221 nan 8.230 nan 0.000 0.433 51 D N 0.549 120.597 120.400 -0.586 0.000 2.541 51 D HA -0.051 4.589 4.640 0.001 0.000 0.231 51 D C 1.263 177.395 176.300 -0.280 0.000 1.163 51 D CA 0.282 53.989 54.000 -0.489 0.000 1.077 51 D CB 0.480 40.891 40.800 -0.649 0.000 1.110 51 D HN 0.247 nan 8.370 nan 0.000 0.499 52 Q N 1.196 120.867 119.800 -0.214 0.000 2.124 52 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 52 Q C 0.863 176.794 176.000 -0.114 0.000 0.977 52 Q CA 1.396 57.105 55.803 -0.156 0.000 0.850 52 Q CB 0.130 28.788 28.738 -0.132 0.000 0.901 52 Q HN 0.556 nan 8.270 nan 0.000 0.429 53 D N -0.761 119.580 120.400 -0.098 0.000 2.340 53 D HA -0.030 4.610 4.640 0.001 0.000 0.217 53 D C -0.175 176.092 176.300 -0.054 0.000 1.081 53 D CA 0.009 53.970 54.000 -0.064 0.000 0.842 53 D CB 0.254 41.026 40.800 -0.045 0.000 0.934 53 D HN -0.176 nan 8.370 nan 0.000 0.511 54 K N 0.005 120.358 120.400 -0.078 0.000 3.071 54 K HA -0.164 4.157 4.320 0.001 0.000 0.265 54 K C 0.976 177.564 176.600 -0.020 0.000 1.060 54 K CA 0.954 57.205 56.287 -0.060 0.000 0.767 54 K CB -2.862 29.610 32.500 -0.046 0.000 1.241 54 K HN 0.483 nan 8.250 nan 0.000 0.486 55 S N -1.785 113.915 115.700 -0.000 0.000 2.528 55 S HA 0.249 4.719 4.470 0.001 0.000 0.219 55 S C 1.490 176.159 174.600 0.114 0.000 0.985 55 S CA 1.026 59.271 58.200 0.074 0.000 0.914 55 S CB 0.652 63.918 63.200 0.111 0.000 0.776 55 S HN 1.016 nan 8.310 nan 0.000 0.526 56 G N -0.011 108.801 108.800 0.020 0.000 2.194 56 G HA2 -0.170 3.790 3.960 0.001 0.000 0.236 56 G HA3 -0.170 3.790 3.960 0.001 0.000 0.236 56 G C -0.124 174.595 174.900 -0.302 0.000 0.987 56 G CA 0.048 45.075 45.100 -0.123 0.000 0.635 56 G HN 0.514 nan 8.290 nan 0.000 0.520 57 F N -0.126 119.903 119.950 0.131 0.000 2.599 57 F HA 0.690 5.217 4.527 0.001 0.000 0.311 57 F C 0.353 176.123 175.800 -0.051 0.000 1.076 57 F CA -1.208 56.892 58.000 0.166 0.000 0.937 57 F CB 1.541 40.596 39.000 0.092 0.000 1.282 57 F HN -0.077 nan 8.300 nan 0.000 0.460 58 I N 2.319 122.960 120.570 0.118 0.000 2.291 58 I HA 0.229 4.399 4.170 0.001 0.000 0.292 58 I C -0.290 175.823 176.117 -0.006 0.000 1.064 58 I CA -0.333 60.917 61.300 -0.083 0.000 1.269 58 I CB 0.513 38.399 38.000 -0.189 0.000 1.418 58 I HN 0.566 nan 8.210 nan 0.000 0.485 59 E N 4.105 124.292 120.200 -0.021 0.000 2.376 59 E HA 0.030 4.381 4.350 0.001 0.000 0.254 59 E C 1.164 177.727 176.600 -0.061 0.000 1.213 59 E CA -0.376 56.007 56.400 -0.029 0.000 0.945 59 E CB 0.666 30.351 29.700 -0.026 0.000 1.057 59 E HN 0.465 nan 8.360 nan 0.000 0.479 60 E N 1.537 121.705 120.200 -0.054 0.000 2.085 60 E HA -0.267 4.084 4.350 0.001 0.000 0.194 60 E C 1.409 177.976 176.600 -0.056 0.000 0.994 60 E CA 1.486 57.852 56.400 -0.057 0.000 0.801 60 E CB 0.074 29.752 29.700 -0.037 0.000 0.743 60 E HN 0.645 nan 8.360 nan 0.000 0.453 61 E N 0.655 120.827 120.200 -0.046 0.000 2.268 61 E HA -0.178 4.172 4.350 0.001 0.000 0.195 61 E C 1.507 178.079 176.600 -0.048 0.000 0.995 61 E CA 0.952 57.328 56.400 -0.040 0.000 0.836 61 E CB -0.260 29.420 29.700 -0.034 0.000 0.763 61 E HN 0.437 nan 8.360 nan 0.000 0.491 62 E N 0.672 120.833 120.200 -0.066 0.000 2.170 62 E HA 0.068 4.419 4.350 0.001 0.000 0.191 62 E C 2.338 178.901 176.600 -0.063 0.000 0.981 62 E CA 0.336 56.690 56.400 -0.076 0.000 0.830 62 E CB 0.001 29.635 29.700 -0.110 0.000 0.775 62 E HN 0.204 nan 8.360 nan 0.000 0.470 63 L N 1.039 122.198 121.223 -0.108 0.000 2.079 63 L HA -0.247 4.093 4.340 0.001 0.000 0.210 63 L C 2.716 179.567 176.870 -0.031 0.000 1.081 63 L CA 1.225 55.972 54.840 -0.154 0.000 0.752 63 L CB -0.319 41.551 42.059 -0.315 0.000 0.896 63 L HN 0.220 nan 8.230 nan 0.000 0.433 64 Q N 0.379 120.159 119.800 -0.033 0.000 2.096 64 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 64 Q C 1.703 177.704 176.000 0.001 0.000 0.982 64 Q CA 1.303 57.096 55.803 -0.016 0.000 0.850 64 Q CB 0.029 28.755 28.738 -0.019 0.000 0.901 64 Q HN 0.519 nan 8.270 nan 0.000 0.422 65 L N 0.665 121.890 121.223 0.004 0.000 2.688 65 L HA 0.082 4.423 4.340 0.001 0.000 0.234 65 L C 1.241 178.130 176.870 0.032 0.000 1.192 65 L CA -0.494 54.348 54.840 0.002 0.000 0.984 65 L CB -0.289 41.752 42.059 -0.030 0.000 1.232 65 L HN 0.242 nan 8.230 nan 0.000 0.465 66 F N 1.319 121.226 119.950 -0.070 0.000 2.091 66 F HA -0.257 4.271 4.527 0.001 0.000 0.299 66 F C 1.942 177.814 175.800 0.120 0.000 1.103 66 F CA 1.807 59.808 58.000 0.002 0.000 1.228 66 F CB 0.006 39.005 39.000 -0.001 0.000 0.984 66 F HN 0.032 nan 8.300 nan 0.000 0.477 67 L N 0.102 121.338 121.223 0.021 0.000 2.201 67 L HA -0.173 4.168 4.340 0.001 0.000 0.212 67 L C 2.322 179.263 176.870 0.118 0.000 1.105 67 L CA 0.797 55.668 54.840 0.052 0.000 0.775 67 L CB -0.752 41.354 42.059 0.079 0.000 0.913 67 L HN 0.033 nan 8.230 nan 0.000 0.440 68 K N 0.271 120.686 120.400 0.024 0.000 2.280 68 K HA -0.093 4.227 4.320 0.001 0.000 0.202 68 K C 1.590 178.150 176.600 -0.066 0.000 1.047 68 K CA 0.805 57.089 56.287 -0.004 0.000 0.942 68 K CB -0.452 32.033 32.500 -0.026 0.000 0.739 68 K HN 0.442 nan 8.250 nan 0.000 0.457 69 N N 0.043 118.636 118.700 -0.179 0.000 2.381 69 N HA -0.071 4.669 4.740 0.001 0.000 0.182 69 N C 1.418 176.638 175.510 -0.482 0.000 1.025 69 N CA 0.936 53.742 53.050 -0.406 0.000 0.888 69 N CB -0.048 38.034 38.487 -0.675 0.000 0.965 69 N HN 0.218 nan 8.380 nan 0.000 0.438 70 F N -0.554 119.345 119.950 -0.086 0.000 2.622 70 F HA 0.242 4.769 4.527 0.000 0.000 0.288 70 F C 0.922 176.734 175.800 0.020 0.000 1.120 70 F CA -0.151 57.850 58.000 0.001 0.000 1.423 70 F CB 0.491 39.555 39.000 0.107 0.000 1.127 70 F HN -0.251 nan 8.300 nan 0.000 0.588 71 S N -0.651 115.153 115.700 0.174 0.000 2.584 71 S HA 0.219 4.689 4.470 0.001 0.000 0.280 71 S C 0.589 175.228 174.600 0.064 0.000 1.162 71 S CA -0.270 57.995 58.200 0.108 0.000 0.951 71 S CB 0.849 64.127 63.200 0.130 0.000 1.108 71 S HN 0.130 nan 8.310 nan 0.000 0.464 72 S N 2.907 118.627 115.700 0.032 0.000 2.507 72 S HA -0.073 4.398 4.470 0.001 0.000 0.235 72 S C 1.598 176.213 174.600 0.024 0.000 0.988 72 S CA 1.197 59.406 58.200 0.016 0.000 0.944 72 S CB -0.461 62.740 63.200 0.003 0.000 0.762 72 S HN 1.137 nan 8.310 nan 0.000 0.526 73 S N 0.968 116.691 115.700 0.037 0.000 2.517 73 S HA 0.574 5.045 4.470 0.001 0.000 0.214 73 S C 0.835 175.465 174.600 0.049 0.000 0.991 73 S CA -0.048 58.174 58.200 0.038 0.000 0.906 73 S CB -0.377 62.845 63.200 0.037 0.000 0.789 73 S HN 0.713 nan 8.310 nan 0.000 0.513 74 A N 3.052 125.911 122.820 0.065 0.000 2.466 74 A HA 0.423 4.743 4.320 0.001 0.000 0.238 74 A C 0.775 178.395 177.584 0.059 0.000 1.074 74 A CA -0.637 51.448 52.037 0.080 0.000 0.774 74 A CB -0.003 19.066 19.000 0.116 0.000 1.015 74 A HN 0.754 nan 8.150 nan 0.000 0.498 75 R N 0.823 121.360 120.500 0.061 0.000 2.615 75 R HA 0.461 4.801 4.340 0.001 0.000 0.270 75 R C -0.819 175.498 176.300 0.029 0.000 1.081 75 R CA -0.707 55.419 56.100 0.043 0.000 1.154 75 R CB 0.203 30.532 30.300 0.048 0.000 1.063 75 R HN 0.262 nan 8.270 nan 0.000 0.519 76 V N 3.509 123.433 119.914 0.017 0.000 2.686 76 V HA 0.083 4.203 4.120 0.001 0.000 0.295 76 V C 0.927 177.018 176.094 -0.005 0.000 1.055 76 V CA -0.405 61.898 62.300 0.005 0.000 1.050 76 V CB 0.868 32.692 31.823 0.003 0.000 0.984 76 V HN 0.545 nan 8.190 nan 0.000 0.482 77 L N 4.126 125.331 121.223 -0.031 0.000 2.461 77 L HA 0.225 4.565 4.340 0.001 0.000 0.272 77 L C 1.159 178.024 176.870 -0.009 0.000 1.197 77 L CA -0.072 54.737 54.840 -0.052 0.000 0.836 77 L CB 0.702 42.685 42.059 -0.127 0.000 1.105 77 L HN 0.890 nan 8.230 nan 0.000 0.477 78 T N -1.336 113.224 114.554 0.011 0.000 2.766 78 T HA 0.076 4.426 4.350 0.001 0.000 0.295 78 T C 1.195 175.910 174.700 0.025 0.000 1.024 78 T CA -0.493 61.621 62.100 0.022 0.000 1.018 78 T CB 1.109 69.998 68.868 0.034 0.000 1.002 78 T HN 0.579 nan 8.240 nan 0.000 0.532 79 S N 0.825 116.539 115.700 0.023 0.000 2.368 79 S HA -0.059 4.412 4.470 0.001 0.000 0.225 79 S C 2.488 177.110 174.600 0.036 0.000 1.030 79 S CA 1.037 59.251 58.200 0.024 0.000 0.999 79 S CB -1.003 62.207 63.200 0.018 0.000 0.844 79 S HN 0.883 nan 8.310 nan 0.000 0.459 80 A N 1.633 124.477 122.820 0.040 0.000 1.877 80 A HA -0.151 4.169 4.320 0.001 0.000 0.216 80 A C 2.015 179.644 177.584 0.074 0.000 1.186 80 A CA 1.519 53.586 52.037 0.049 0.000 0.620 80 A CB -0.624 18.402 19.000 0.043 0.000 0.822 80 A HN 0.533 nan 8.150 nan 0.000 0.443 81 E N -0.823 119.428 120.200 0.085 0.000 2.058 81 E HA -0.150 4.200 4.350 0.001 0.000 0.194 81 E C 2.129 178.826 176.600 0.162 0.000 0.997 81 E CA 1.735 58.215 56.400 0.133 0.000 0.801 81 E CB -0.343 29.430 29.700 0.121 0.000 0.746 81 E HN 0.619 nan 8.360 nan 0.000 0.450 82 T N 1.095 115.713 114.554 0.107 0.000 2.708 82 T HA -0.196 4.155 4.350 0.001 0.000 0.266 82 T C 1.811 176.582 174.700 0.117 0.000 1.037 82 T CA 1.401 63.566 62.100 0.107 0.000 1.146 82 T CB -0.149 68.741 68.868 0.036 0.000 0.865 82 T HN 0.120 nan 8.240 nan 0.000 0.435 83 K N 1.043 121.494 120.400 0.084 0.000 2.063 83 K HA -0.084 4.237 4.320 0.001 0.000 0.208 83 K C 2.476 179.134 176.600 0.097 0.000 1.048 83 K CA 1.371 57.700 56.287 0.070 0.000 0.928 83 K CB -0.317 32.213 32.500 0.050 0.000 0.713 83 K HN 0.296 nan 8.250 nan 0.000 0.442 84 A N 0.629 123.521 122.820 0.121 0.000 1.930 84 A HA -0.127 4.193 4.320 0.001 0.000 0.217 84 A C 1.955 179.654 177.584 0.191 0.000 1.175 84 A CA 0.932 53.044 52.037 0.125 0.000 0.627 84 A CB -0.676 18.387 19.000 0.104 0.000 0.815 84 A HN 0.449 nan 8.150 nan 0.000 0.443 85 F N 0.295 120.274 119.950 0.048 0.000 2.075 85 F HA -0.133 4.394 4.527 0.000 0.000 0.297 85 F C 1.945 177.713 175.800 -0.054 0.000 1.113 85 F CA 1.446 59.450 58.000 0.006 0.000 1.218 85 F CB -0.846 38.160 39.000 0.010 0.000 0.984 85 F HN 0.218 nan 8.300 nan 0.000 0.472 86 L N 0.679 122.006 121.223 0.174 0.000 2.042 86 L HA -0.093 4.248 4.340 0.001 0.000 0.210 86 L C 2.426 179.331 176.870 0.059 0.000 1.076 86 L CA 2.134 56.998 54.840 0.040 0.000 0.749 86 L CB -1.339 40.724 42.059 0.007 0.000 0.893 86 L HN 0.138 nan 8.230 nan 0.000 0.432 87 A N -0.638 122.228 122.820 0.077 0.000 1.933 87 A HA -0.118 4.202 4.320 0.001 0.000 0.218 87 A C 2.446 180.061 177.584 0.053 0.000 1.175 87 A CA 1.837 53.908 52.037 0.058 0.000 0.628 87 A CB -1.113 17.922 19.000 0.059 0.000 0.814 87 A HN 0.575 nan 8.150 nan 0.000 0.444 88 A N -0.830 122.027 122.820 0.061 0.000 1.898 88 A HA 0.178 4.498 4.320 0.001 0.000 0.216 88 A C 2.332 179.900 177.584 -0.026 0.000 1.181 88 A CA 1.887 53.932 52.037 0.014 0.000 0.620 88 A CB -1.096 17.873 19.000 -0.051 0.000 0.819 88 A HN 0.708 nan 8.150 nan 0.000 0.442 89 G N -1.110 107.685 108.800 -0.009 0.000 2.492 89 G HA2 0.023 3.983 3.960 0.001 0.000 0.214 89 G HA3 0.023 3.983 3.960 0.001 0.000 0.214 89 G C 0.427 175.360 174.900 0.055 0.000 1.147 89 G CA 0.771 45.882 45.100 0.019 0.000 0.809 89 G HN 0.432 nan 8.290 nan 0.000 0.533 90 D N 0.936 121.364 120.400 0.047 0.000 2.545 90 D HA 0.218 4.859 4.640 0.001 0.000 0.227 90 D C 1.651 177.977 176.300 0.043 0.000 1.150 90 D CA -0.010 54.020 54.000 0.050 0.000 1.046 90 D CB 0.071 40.891 40.800 0.032 0.000 1.098 90 D HN -0.022 nan 8.370 nan 0.000 0.502 91 T N 1.154 115.738 114.554 0.050 0.000 2.684 91 T HA -0.206 4.144 4.350 0.001 0.000 0.267 91 T C 1.147 175.868 174.700 0.034 0.000 1.036 91 T CA 1.723 63.847 62.100 0.041 0.000 1.148 91 T CB -0.103 68.791 68.868 0.044 0.000 0.863 91 T HN 0.541 nan 8.240 nan 0.000 0.436 92 D N 0.170 120.593 120.400 0.038 0.000 2.340 92 D HA 0.209 4.849 4.640 0.001 0.000 0.220 92 D C 1.381 177.691 176.300 0.016 0.000 1.039 92 D CA 0.670 54.687 54.000 0.028 0.000 0.866 92 D CB -0.772 40.050 40.800 0.036 0.000 0.913 92 D HN 0.445 nan 8.370 nan 0.000 0.523 93 G N 1.865 110.674 108.800 0.015 0.000 2.179 93 G HA2 -0.319 3.641 3.960 0.001 0.000 0.257 93 G HA3 -0.319 3.641 3.960 0.001 0.000 0.257 93 G C 0.494 175.386 174.900 -0.014 0.000 1.010 93 G CA 0.528 45.630 45.100 0.003 0.000 0.736 93 G HN 0.565 nan 8.290 nan 0.000 0.513 94 D N -0.409 119.976 120.400 -0.025 0.000 2.336 94 D HA 0.345 4.985 4.640 0.001 0.000 0.229 94 D C 1.810 178.063 176.300 -0.078 0.000 1.061 94 D CA 0.522 54.484 54.000 -0.064 0.000 0.875 94 D CB -0.631 40.107 40.800 -0.104 0.000 0.904 94 D HN 1.558 nan 8.370 nan 0.000 0.525 95 G N 0.425 109.197 108.800 -0.046 0.000 2.179 95 G HA2 -0.299 3.661 3.960 0.001 0.000 0.260 95 G HA3 -0.299 3.661 3.960 0.001 0.000 0.260 95 G C 0.196 175.069 174.900 -0.044 0.000 0.977 95 G CA 0.608 45.682 45.100 -0.042 0.000 0.641 95 G HN 0.757 nan 8.290 nan 0.000 0.533 96 K N -0.924 119.452 120.400 -0.039 0.000 2.399 96 K HA 0.849 5.170 4.320 0.001 0.000 0.260 96 K C -0.872 175.791 176.600 0.105 0.000 1.049 96 K CA -1.358 54.932 56.287 0.006 0.000 0.890 96 K CB 1.752 34.226 32.500 -0.044 0.000 1.430 96 K HN 0.135 nan 8.250 nan 0.000 0.459 97 I N 1.434 122.124 120.570 0.200 0.000 2.382 97 I HA 0.304 4.474 4.170 0.001 0.000 0.286 97 I C 0.173 176.579 176.117 0.482 0.000 1.002 97 I CA -0.744 60.724 61.300 0.279 0.000 1.135 97 I CB 1.753 39.877 38.000 0.207 0.000 1.288 97 I HN 0.865 nan 8.210 nan 0.000 0.448 98 G N 3.529 112.581 108.800 0.420 0.000 2.547 98 G HA2 0.328 4.289 3.960 0.001 0.000 0.291 98 G HA3 0.328 4.289 3.960 0.001 0.000 0.291 98 G C 0.776 175.565 174.900 -0.184 0.000 1.211 98 G CA -0.421 44.797 45.100 0.197 0.000 0.950 98 G HN 0.406 nan 8.290 nan 0.000 0.504 99 V N -0.180 119.285 119.914 -0.749 0.000 2.427 99 V HA -0.104 4.016 4.120 0.001 0.000 0.248 99 V C 2.669 178.567 176.094 -0.328 0.000 1.051 99 V CA 2.708 64.376 62.300 -1.053 0.000 1.048 99 V CB -0.508 30.719 31.823 -0.994 0.000 0.666 99 V HN 0.794 nan 8.190 nan 0.000 0.456 100 E N 0.152 120.241 120.200 -0.184 0.000 2.077 100 E HA -0.221 4.129 4.350 0.001 0.000 0.193 100 E C 2.149 178.753 176.600 0.007 0.000 0.989 100 E CA 1.794 58.157 56.400 -0.062 0.000 0.800 100 E CB -0.233 29.447 29.700 -0.034 0.000 0.746 100 E HN 0.710 nan 8.360 nan 0.000 0.452 101 E N -0.353 119.877 120.200 0.049 0.000 2.106 101 E HA -0.158 4.192 4.350 0.001 0.000 0.192 101 E C 1.720 178.417 176.600 0.162 0.000 0.984 101 E CA 0.692 57.153 56.400 0.102 0.000 0.806 101 E CB -0.156 29.625 29.700 0.134 0.000 0.750 101 E HN 0.192 nan 8.360 nan 0.000 0.458 102 F N 1.923 121.906 119.950 0.057 0.000 2.113 102 F HA -0.206 4.322 4.527 0.000 0.000 0.297 102 F C 2.449 178.339 175.800 0.150 0.000 1.103 102 F CA 1.766 59.867 58.000 0.167 0.000 1.248 102 F CB -0.234 38.922 39.000 0.260 0.000 0.999 102 F HN -0.079 nan 8.300 nan 0.000 0.475 103 Q N -0.430 119.390 119.800 0.034 0.000 2.077 103 Q HA -0.261 4.079 4.340 0.001 0.000 0.206 103 Q C 2.493 178.469 176.000 -0.040 0.000 0.989 103 Q CA 2.346 58.123 55.803 -0.044 0.000 0.853 103 Q CB -0.509 28.225 28.738 -0.006 0.000 0.907 103 Q HN 0.450 nan 8.270 nan 0.000 0.418 104 S N -0.368 115.333 115.700 0.002 0.000 2.368 104 S HA -0.159 4.311 4.470 0.001 0.000 0.225 104 S C 1.855 176.476 174.600 0.035 0.000 1.030 104 S CA 1.086 59.299 58.200 0.020 0.000 0.999 104 S CB -0.291 62.928 63.200 0.031 0.000 0.844 104 S HN 0.432 nan 8.310 nan 0.000 0.459 105 L N 1.474 122.717 121.223 0.033 0.000 2.083 105 L HA 0.037 4.378 4.340 0.001 0.000 0.209 105 L C 2.396 179.376 176.870 0.183 0.000 1.083 105 L CA 1.462 56.347 54.840 0.076 0.000 0.752 105 L CB -0.733 41.346 42.059 0.035 0.000 0.899 105 L HN 0.234 nan 8.230 nan 0.000 0.433 106 V N -0.855 119.104 119.914 0.075 0.000 2.427 106 V HA -0.162 3.959 4.120 0.001 0.000 0.248 106 V C 1.698 177.857 176.094 0.107 0.000 1.051 106 V CA 1.251 63.620 62.300 0.116 0.000 1.048 106 V CB -0.512 31.209 31.823 -0.172 0.000 0.666 106 V HN 0.311 nan 8.190 nan 0.000 0.456 107 K N 0.331 120.763 120.400 0.053 0.000 2.684 107 K HA 0.507 4.827 4.320 0.001 0.000 0.215 107 K C 0.089 176.719 176.600 0.051 0.000 1.073 107 K CA 0.111 56.425 56.287 0.044 0.000 1.197 107 K CB 0.562 33.076 32.500 0.022 0.000 0.955 107 K HN 0.433 nan 8.250 nan 0.000 0.473 108 A N 0.000 122.866 122.820 0.077 0.000 2.254 108 A HA 0.000 4.320 4.320 0.001 0.000 0.244 108 A CA 0.000 52.077 52.037 0.066 0.000 0.836 108 A CB 0.000 19.052 19.000 0.087 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486