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 2cbq_1_C DATA FIRST_RESID 2 DATA SEQUENCE APTATVTPSS GLSDGTVVKV AGAGLQAGTA YWVYQRAAVD TGVHASNPAD DATA SEQUENCE LSSVTADANG SASTSLTVRR SFEGFLFDGT RWGTVDcTTA AcQVGLSDAA DATA SEQUENCE GNGPEGVAIS FN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 -0.001 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 P HA 0.384 nan 4.420 nan 0.000 0.266 3 P C -0.086 177.199 177.300 -0.026 0.000 1.193 3 P CA 0.581 63.668 63.100 -0.022 0.000 0.770 3 P CB 0.530 32.229 31.700 -0.001 0.000 0.836 4 T N -1.061 113.463 114.554 -0.049 0.000 2.916 4 T HA 0.811 5.161 4.350 0.001 0.000 0.305 4 T C -1.081 173.584 174.700 -0.060 0.000 1.119 4 T CA -0.894 61.181 62.100 -0.042 0.000 1.008 4 T CB 1.985 70.833 68.868 -0.034 0.000 1.129 4 T HN 0.420 nan 8.240 nan 0.000 0.480 5 A N 1.510 124.300 122.820 -0.050 0.000 2.479 5 A HA 1.040 5.361 4.320 0.001 0.000 0.296 5 A C -0.168 177.387 177.584 -0.048 0.000 1.121 5 A CA -0.868 51.134 52.037 -0.058 0.000 0.743 5 A CB 1.687 20.651 19.000 -0.060 0.000 1.323 5 A HN 1.686 nan 8.150 nan 0.000 0.415 6 T N -2.082 112.442 114.554 -0.050 0.000 2.932 6 T HA 0.637 4.988 4.350 0.001 0.000 0.318 6 T C -1.308 173.364 174.700 -0.047 0.000 1.265 6 T CA -0.601 61.472 62.100 -0.044 0.000 1.036 6 T CB 1.145 69.990 68.868 -0.040 0.000 1.209 6 T HN 0.992 nan 8.240 nan 0.000 0.484 7 V N 2.557 122.443 119.914 -0.047 0.000 2.483 7 V HA 0.813 4.933 4.120 0.001 0.000 0.297 7 V C -0.138 175.926 176.094 -0.050 0.000 1.027 7 V CA -0.588 61.681 62.300 -0.051 0.000 0.855 7 V CB 1.732 33.520 31.823 -0.059 0.000 0.995 7 V HN 1.304 nan 8.190 nan 0.000 0.424 8 T N 3.689 118.215 114.554 -0.047 0.000 2.937 8 T HA 0.604 4.955 4.350 0.001 0.000 0.297 8 T C -2.749 171.924 174.700 -0.046 0.000 0.991 8 T CA -1.735 60.338 62.100 -0.046 0.000 0.990 8 T CB 2.481 71.327 68.868 -0.036 0.000 0.991 8 T HN 0.447 nan 8.240 nan 0.000 0.440 9 P HA 0.349 nan 4.420 nan 0.000 0.277 9 P C 0.235 177.481 177.300 -0.089 0.000 1.271 9 P CA -0.562 62.498 63.100 -0.066 0.000 0.795 9 P CB 1.017 32.675 31.700 -0.070 0.000 1.101 10 S N -3.012 112.630 115.700 -0.097 0.000 2.904 10 S HA 0.276 4.746 4.470 0.001 0.000 0.260 10 S C 0.118 174.640 174.600 -0.130 0.000 1.000 10 S CA -0.289 57.843 58.200 -0.115 0.000 1.274 10 S CB -0.231 62.923 63.200 -0.077 0.000 1.196 10 S HN 0.359 nan 8.310 nan 0.000 0.678 11 S N 0.313 115.940 115.700 -0.122 0.000 2.595 11 S HA 0.729 5.200 4.470 0.001 0.000 0.281 11 S C 0.670 175.202 174.600 -0.113 0.000 1.117 11 S CA -0.121 58.016 58.200 -0.106 0.000 0.873 11 S CB 1.345 64.510 63.200 -0.058 0.000 1.108 11 S HN 1.281 nan 8.310 nan 0.000 0.477 12 G N 1.030 109.777 108.800 -0.088 0.000 2.258 12 G HA2 -0.238 3.722 3.960 0.001 0.000 0.274 12 G HA3 -0.238 3.722 3.960 0.001 0.000 0.274 12 G C -0.031 174.809 174.900 -0.099 0.000 1.021 12 G CA 0.493 45.557 45.100 -0.059 0.000 0.798 12 G HN 0.517 nan 8.290 nan 0.000 0.507 13 L N -0.190 120.883 121.223 -0.250 0.000 2.472 13 L HA 0.566 4.906 4.340 0.001 0.000 0.260 13 L C 0.855 177.656 176.870 -0.115 0.000 1.209 13 L CA -0.147 54.479 54.840 -0.357 0.000 0.817 13 L CB 1.025 42.579 42.059 -0.842 0.000 1.106 13 L HN 0.188 nan 8.230 nan 0.000 0.479 14 S N -1.137 114.602 115.700 0.065 0.000 2.632 14 S HA 0.194 4.665 4.470 0.001 0.000 0.289 14 S C -1.170 173.670 174.600 0.400 0.000 1.115 14 S CA -0.767 57.613 58.200 0.300 0.000 0.889 14 S CB 1.804 65.093 63.200 0.147 0.000 1.116 14 S HN 0.628 nan 8.310 nan 0.000 0.486 15 D N 0.272 120.861 120.400 0.314 0.000 2.412 15 D HA 0.434 5.075 4.640 0.001 0.000 0.257 15 D C 1.146 177.546 176.300 0.166 0.000 1.217 15 D CA 1.774 55.908 54.000 0.223 0.000 0.897 15 D CB -0.147 40.713 40.800 0.101 0.000 1.132 15 D HN 0.783 nan 8.370 nan 0.000 0.493 16 G N 2.485 111.385 108.800 0.166 0.000 2.218 16 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 16 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 16 G C 0.649 175.603 174.900 0.089 0.000 0.994 16 G CA 0.040 45.205 45.100 0.109 0.000 0.637 16 G HN 0.641 nan 8.290 nan 0.000 0.505 17 T N 1.368 115.980 114.554 0.098 0.000 2.946 17 T HA 0.402 4.752 4.350 0.001 0.000 0.311 17 T C 0.544 175.264 174.700 0.032 0.000 1.063 17 T CA 0.517 62.645 62.100 0.047 0.000 1.139 17 T CB 1.872 70.746 68.868 0.010 0.000 0.994 17 T HN 0.560 nan 8.240 nan 0.000 0.547 18 V N 4.949 124.872 119.914 0.015 0.000 2.370 18 V HA 0.503 4.624 4.120 0.001 0.000 0.279 18 V C 0.336 176.425 176.094 -0.009 0.000 1.029 18 V CA -0.663 61.643 62.300 0.009 0.000 0.870 18 V CB 1.091 32.920 31.823 0.011 0.000 0.984 18 V HN 0.782 nan 8.190 nan 0.000 0.451 19 V N 2.147 122.052 119.914 -0.014 0.000 2.919 19 V HA 0.677 4.798 4.120 0.001 0.000 0.316 19 V C -0.371 175.710 176.094 -0.022 0.000 1.077 19 V CA -1.158 61.125 62.300 -0.028 0.000 0.977 19 V CB 1.866 33.661 31.823 -0.047 0.000 1.039 19 V HN 0.834 nan 8.190 nan 0.000 0.441 20 K N 2.381 122.765 120.400 -0.027 0.000 2.253 20 K HA 0.640 4.961 4.320 0.001 0.000 0.277 20 K C -1.379 175.203 176.600 -0.030 0.000 1.053 20 K CA -0.500 55.772 56.287 -0.024 0.000 0.892 20 K CB 1.507 33.992 32.500 -0.024 0.000 1.102 20 K HN 0.702 nan 8.250 nan 0.000 0.469 21 V N 3.606 123.503 119.914 -0.028 0.000 2.370 21 V HA 0.542 4.662 4.120 0.001 0.000 0.283 21 V C -0.291 175.779 176.094 -0.039 0.000 1.023 21 V CA -0.755 61.524 62.300 -0.035 0.000 0.857 21 V CB 0.999 32.803 31.823 -0.030 0.000 0.985 21 V HN 0.902 nan 8.190 nan 0.000 0.443 22 A N 3.876 126.667 122.820 -0.048 0.000 2.343 22 A HA 0.903 5.224 4.320 0.001 0.000 0.316 22 A C 0.116 177.655 177.584 -0.075 0.000 1.104 22 A CA -0.226 51.777 52.037 -0.056 0.000 0.768 22 A CB 1.600 20.571 19.000 -0.048 0.000 1.213 22 A HN 0.991 nan 8.150 nan 0.000 0.456 23 G N 0.179 108.918 108.800 -0.102 0.000 2.420 23 G HA2 0.787 4.747 3.960 0.001 0.000 0.331 23 G HA3 0.787 4.747 3.960 0.001 0.000 0.331 23 G C -0.432 174.387 174.900 -0.135 0.000 1.168 23 G CA 0.077 45.091 45.100 -0.142 0.000 0.936 23 G HN 1.591 nan 8.290 nan 0.000 0.479 24 A N -0.174 122.572 122.820 -0.124 0.000 2.527 24 A HA 0.857 5.177 4.320 0.001 0.000 0.293 24 A C 0.762 178.290 177.584 -0.092 0.000 1.117 24 A CA 0.134 52.114 52.037 -0.095 0.000 0.723 24 A CB 1.171 20.133 19.000 -0.062 0.000 1.313 24 A HN 2.548 nan 8.150 nan 0.000 0.411 25 G N -0.482 108.279 108.800 -0.065 0.000 2.249 25 G HA2 -0.161 3.799 3.960 0.001 0.000 0.273 25 G HA3 -0.161 3.799 3.960 0.001 0.000 0.273 25 G C -0.041 174.831 174.900 -0.047 0.000 1.036 25 G CA 0.810 45.884 45.100 -0.043 0.000 0.824 25 G HN 0.826 nan 8.290 nan 0.000 0.504 26 L N -1.271 119.901 121.223 -0.085 0.000 2.387 26 L HA 0.556 4.897 4.340 0.001 0.000 0.266 26 L C 0.907 177.805 176.870 0.046 0.000 1.059 26 L CA -1.130 53.659 54.840 -0.085 0.000 0.801 26 L CB 0.987 42.827 42.059 -0.365 0.000 1.223 26 L HN 0.161 nan 8.230 nan 0.000 0.456 27 Q N 1.429 121.342 119.800 0.188 0.000 2.281 27 Q HA 0.306 4.646 4.340 0.001 0.000 0.267 27 Q C -0.272 175.799 176.000 0.119 0.000 1.053 27 Q CA -0.148 55.740 55.803 0.142 0.000 0.905 27 Q CB 1.156 29.982 28.738 0.147 0.000 1.195 27 Q HN 0.591 nan 8.270 nan 0.000 0.398 28 A N 3.484 126.339 122.820 0.059 0.000 2.567 28 A HA 0.389 4.709 4.320 0.001 0.000 0.240 28 A C 1.323 178.932 177.584 0.042 0.000 1.053 28 A CA 0.689 52.751 52.037 0.040 0.000 0.755 28 A CB -0.577 18.434 19.000 0.019 0.000 0.978 28 A HN 1.379 nan 8.150 nan 0.000 0.507 29 G N 1.999 110.822 108.800 0.038 0.000 2.234 29 G HA2 -0.226 3.735 3.960 0.001 0.000 0.260 29 G HA3 -0.226 3.735 3.960 0.001 0.000 0.260 29 G C 0.497 175.406 174.900 0.016 0.000 0.987 29 G CA 0.663 45.774 45.100 0.019 0.000 0.625 29 G HN 1.244 nan 8.290 nan 0.000 0.532 30 T N 1.452 116.042 114.554 0.061 0.000 2.889 30 T HA 0.653 5.004 4.350 0.001 0.000 0.291 30 T C 0.532 175.246 174.700 0.022 0.000 0.995 30 T CA 0.483 62.575 62.100 -0.012 0.000 1.092 30 T CB 1.708 70.534 68.868 -0.069 0.000 0.954 30 T HN 1.280 nan 8.240 nan 0.000 0.506 31 A N 2.845 125.557 122.820 -0.180 0.000 2.309 31 A HA 0.677 4.998 4.320 0.001 0.000 0.298 31 A C -1.297 176.086 177.584 -0.335 0.000 1.165 31 A CA -0.501 51.438 52.037 -0.164 0.000 0.821 31 A CB 0.170 19.003 19.000 -0.278 0.000 1.102 31 A HN 0.792 nan 8.150 nan 0.000 0.500 32 Y N -0.043 120.147 120.300 -0.184 0.000 2.373 32 Y HA 0.410 4.960 4.550 0.001 0.000 0.336 32 Y C -0.637 175.227 175.900 -0.060 0.000 0.979 32 Y CA -0.818 57.222 58.100 -0.099 0.000 1.080 32 Y CB 1.042 39.500 38.460 -0.003 0.000 1.190 32 Y HN 0.779 nan 8.280 nan 0.000 0.446 33 W N 2.727 124.117 121.300 0.149 0.000 2.181 33 W HA 0.483 5.144 4.660 0.000 0.000 0.335 33 W C -0.596 176.094 176.519 0.285 0.000 1.310 33 W CA -0.385 57.047 57.345 0.146 0.000 1.226 33 W CB 0.434 29.908 29.460 0.024 0.000 1.155 33 W HN 0.135 nan 8.180 nan 0.000 0.565 34 V N 5.241 125.441 119.914 0.477 0.000 2.350 34 V HA 0.428 4.549 4.120 0.001 0.000 0.285 34 V C -0.719 175.582 176.094 0.346 0.000 1.014 34 V CA -1.034 61.445 62.300 0.299 0.000 0.831 34 V CB -0.299 31.616 31.823 0.153 0.000 1.000 34 V HN 0.438 nan 8.190 nan 0.000 0.433 35 Y N 1.477 121.825 120.300 0.079 0.000 2.571 35 Y HA 0.685 5.236 4.550 0.001 0.000 0.341 35 Y C -0.597 175.296 175.900 -0.013 0.000 1.076 35 Y CA -1.254 56.860 58.100 0.023 0.000 1.029 35 Y CB 1.654 40.123 38.460 0.016 0.000 1.308 35 Y HN 0.494 nan 8.280 nan 0.000 0.461 36 Q N 3.581 123.359 119.800 -0.038 0.000 2.261 36 Q HA 0.557 4.898 4.340 0.001 0.000 0.252 36 Q C -0.728 175.252 176.000 -0.032 0.000 0.915 36 Q CA -0.702 55.029 55.803 -0.119 0.000 0.915 36 Q CB 1.056 29.688 28.738 -0.177 0.000 1.204 36 Q HN 0.942 nan 8.270 nan 0.000 0.421 37 R N 0.993 121.519 120.500 0.042 0.000 2.810 37 R HA 0.913 5.253 4.340 0.001 0.000 0.266 37 R C -1.976 174.475 176.300 0.252 0.000 1.061 37 R CA -0.968 55.264 56.100 0.220 0.000 0.943 37 R CB 1.161 31.589 30.300 0.213 0.000 1.237 37 R HN 0.493 nan 8.270 nan 0.000 0.459 38 A N 0.314 123.286 122.820 0.253 0.000 2.513 38 A HA 0.685 5.005 4.320 0.001 0.000 0.296 38 A C -1.300 176.300 177.584 0.027 0.000 1.052 38 A CA -0.397 51.723 52.037 0.138 0.000 0.714 38 A CB 1.810 20.858 19.000 0.081 0.000 1.279 38 A HN 0.965 nan 8.150 nan 0.000 0.397 39 A N 1.599 124.410 122.820 -0.015 0.000 2.347 39 A HA 0.494 4.815 4.320 0.001 0.000 0.287 39 A C 0.998 178.395 177.584 -0.312 0.000 1.199 39 A CA 0.285 52.173 52.037 -0.248 0.000 0.851 39 A CB -0.336 18.521 19.000 -0.239 0.000 1.118 39 A HN 1.968 nan 8.150 nan 0.000 0.525 40 V N -0.470 119.160 119.914 -0.474 0.000 3.647 40 V HA 0.285 4.406 4.120 0.001 0.000 0.279 40 V C 0.228 176.130 176.094 -0.319 0.000 1.314 40 V CA 0.635 62.600 62.300 -0.559 0.000 1.125 40 V CB -0.742 30.336 31.823 -1.242 0.000 0.907 40 V HN 0.802 nan 8.190 nan 0.000 0.434 41 D N -0.906 119.321 120.400 -0.288 0.000 2.720 41 D HA 0.098 4.738 4.640 0.001 0.000 0.239 41 D C -0.848 175.323 176.300 -0.216 0.000 1.218 41 D CA -0.251 53.634 54.000 -0.192 0.000 0.748 41 D CB 2.066 42.778 40.800 -0.146 0.000 1.387 41 D HN 0.081 nan 8.370 nan 0.000 0.438 42 T N 1.324 115.791 114.554 -0.145 0.000 2.656 42 T HA 0.349 4.700 4.350 0.001 0.000 0.263 42 T C 1.307 175.906 174.700 -0.169 0.000 1.017 42 T CA 1.559 63.579 62.100 -0.132 0.000 1.216 42 T CB -0.163 68.659 68.868 -0.077 0.000 0.989 42 T HN 0.733 nan 8.240 nan 0.000 0.507 43 G N 2.478 111.145 108.800 -0.223 0.000 2.168 43 G HA2 -0.220 3.740 3.960 0.001 0.000 0.257 43 G HA3 -0.220 3.740 3.960 0.001 0.000 0.257 43 G C 0.141 174.816 174.900 -0.374 0.000 0.997 43 G CA 0.051 45.012 45.100 -0.230 0.000 0.708 43 G HN 0.818 nan 8.290 nan 0.000 0.520 44 V N 1.227 120.824 119.914 -0.530 0.000 2.380 44 V HA 0.527 4.648 4.120 0.001 0.000 0.286 44 V C -0.097 175.590 176.094 -0.678 0.000 1.015 44 V CA -1.014 60.977 62.300 -0.514 0.000 0.834 44 V CB 1.236 32.868 31.823 -0.318 0.000 1.009 44 V HN 0.422 nan 8.190 nan 0.000 0.428 45 H N 2.260 121.062 119.070 -0.448 0.000 2.479 45 H HA 0.821 5.377 4.556 0.001 0.000 0.335 45 H C 0.169 175.324 175.328 -0.288 0.000 1.142 45 H CA -0.255 55.590 56.048 -0.339 0.000 1.234 45 H CB 1.707 31.331 29.762 -0.230 0.000 1.503 45 H HN 0.786 nan 8.280 nan 0.000 0.510 46 A N 2.144 124.944 122.820 -0.033 0.000 2.291 46 A HA 0.560 4.880 4.320 0.001 0.000 0.311 46 A C -0.457 177.319 177.584 0.319 0.000 1.224 46 A CA -0.656 51.419 52.037 0.063 0.000 0.821 46 A CB 0.585 19.504 19.000 -0.135 0.000 1.172 46 A HN 0.639 nan 8.150 nan 0.000 0.494 47 S N 0.871 116.797 115.700 0.376 0.000 2.745 47 S HA 0.455 4.926 4.470 0.001 0.000 0.292 47 S C 0.092 174.863 174.600 0.285 0.000 1.133 47 S CA -0.654 57.763 58.200 0.362 0.000 0.998 47 S CB 0.994 64.384 63.200 0.316 0.000 1.087 47 S HN 0.777 nan 8.310 nan 0.000 0.551 48 N N 1.920 120.544 118.700 -0.126 0.000 2.707 48 N HA 0.332 5.073 4.740 0.001 0.000 0.235 48 N C -1.638 173.842 175.510 -0.049 0.000 1.028 48 N CA -2.165 50.715 53.050 -0.284 0.000 0.906 48 N CB 0.980 38.811 38.487 -1.093 0.000 1.131 48 N HN 0.179 nan 8.380 nan 0.000 0.509 49 P HA -0.115 nan 4.420 nan 0.000 0.221 49 P C 0.985 178.278 177.300 -0.012 0.000 1.150 49 P CA 0.669 63.740 63.100 -0.049 0.000 0.800 49 P CB 0.278 31.866 31.700 -0.186 0.000 0.787 50 A N 1.075 123.921 122.820 0.042 0.000 1.917 50 A HA -0.181 4.140 4.320 0.001 0.000 0.219 50 A C 1.781 179.387 177.584 0.037 0.000 1.182 50 A CA 2.054 54.123 52.037 0.052 0.000 0.633 50 A CB -1.017 18.041 19.000 0.097 0.000 0.819 50 A HN 0.158 nan 8.150 nan 0.000 0.448 51 D N -0.657 119.756 120.400 0.022 0.000 2.440 51 D HA 0.144 4.784 4.640 0.001 0.000 0.216 51 D C 0.443 176.772 176.300 0.048 0.000 1.150 51 D CA -0.415 53.604 54.000 0.030 0.000 0.832 51 D CB 0.085 40.898 40.800 0.021 0.000 0.992 51 D HN 0.321 nan 8.370 nan 0.000 0.502 52 L N 1.422 122.679 121.223 0.057 0.000 2.516 52 L HA 0.109 4.449 4.340 0.001 0.000 0.288 52 L C 0.149 177.110 176.870 0.152 0.000 1.246 52 L CA 1.281 56.192 54.840 0.118 0.000 0.844 52 L CB 0.959 43.062 42.059 0.073 0.000 1.106 52 L HN -0.012 nan 8.230 nan 0.000 0.509 53 S N 2.117 117.944 115.700 0.212 0.000 2.727 53 S HA 0.808 5.278 4.470 0.001 0.000 0.278 53 S C -0.842 173.879 174.600 0.202 0.000 1.186 53 S CA 0.147 58.450 58.200 0.170 0.000 0.836 53 S CB 1.321 64.582 63.200 0.102 0.000 1.186 53 S HN 1.178 nan 8.310 nan 0.000 0.499 54 S N -0.145 115.612 115.700 0.095 0.000 2.819 54 S HA 0.911 5.381 4.470 0.001 0.000 0.299 54 S C -1.377 173.233 174.600 0.017 0.000 1.192 54 S CA -0.458 57.769 58.200 0.044 0.000 0.847 54 S CB 1.082 64.199 63.200 -0.138 0.000 1.224 54 S HN 1.429 nan 8.310 nan 0.000 0.537 55 V N -0.214 119.706 119.914 0.010 0.000 3.178 55 V HA 0.750 4.871 4.120 0.001 0.000 0.302 55 V C -1.591 174.527 176.094 0.039 0.000 1.262 55 V CA -0.223 62.086 62.300 0.014 0.000 1.030 55 V CB 2.395 34.226 31.823 0.013 0.000 1.074 55 V HN 1.166 nan 8.190 nan 0.000 0.438 56 T N 3.811 118.381 114.554 0.027 0.000 2.906 56 T HA 0.649 5.000 4.350 0.001 0.000 0.302 56 T C -0.125 174.602 174.700 0.046 0.000 1.002 56 T CA 0.302 62.435 62.100 0.055 0.000 0.988 56 T CB 1.257 70.124 68.868 -0.002 0.000 0.972 56 T HN 1.222 nan 8.240 nan 0.000 0.447 57 A N 3.671 126.543 122.820 0.087 0.000 2.565 57 A HA 0.356 4.677 4.320 0.001 0.000 0.237 57 A C 0.638 178.229 177.584 0.012 0.000 1.053 57 A CA -0.170 51.874 52.037 0.013 0.000 0.755 57 A CB -0.178 18.835 19.000 0.023 0.000 0.980 57 A HN 0.886 nan 8.150 nan 0.000 0.506 58 D N 1.466 121.860 120.400 -0.010 0.000 2.447 58 D HA 0.466 5.106 4.640 0.001 0.000 0.265 58 D C 1.244 177.542 176.300 -0.005 0.000 1.250 58 D CA 0.084 54.079 54.000 -0.008 0.000 1.046 58 D CB 0.223 41.014 40.800 -0.015 0.000 1.095 58 D HN 0.476 nan 8.370 nan 0.000 0.555 59 A N -0.254 122.563 122.820 -0.005 0.000 1.997 59 A HA -0.229 4.091 4.320 0.001 0.000 0.221 59 A C 1.334 178.915 177.584 -0.005 0.000 1.172 59 A CA 1.402 53.437 52.037 -0.004 0.000 0.645 59 A CB -0.811 18.186 19.000 -0.005 0.000 0.813 59 A HN 0.578 nan 8.150 nan 0.000 0.454 60 N N -0.486 118.208 118.700 -0.010 0.000 2.327 60 N HA 0.240 4.980 4.740 0.001 0.000 0.231 60 N C 0.916 176.414 175.510 -0.020 0.000 1.130 60 N CA 0.757 53.799 53.050 -0.013 0.000 0.845 60 N CB 0.179 38.657 38.487 -0.015 0.000 1.073 60 N HN 0.589 nan 8.380 nan 0.000 0.496 61 G N 0.366 109.155 108.800 -0.018 0.000 2.258 61 G HA2 -0.274 3.686 3.960 0.001 0.000 0.274 61 G HA3 -0.274 3.686 3.960 0.001 0.000 0.274 61 G C -0.117 174.743 174.900 -0.066 0.000 1.021 61 G CA 0.598 45.679 45.100 -0.031 0.000 0.798 61 G HN 0.360 nan 8.290 nan 0.000 0.507 62 S N -0.799 114.866 115.700 -0.058 0.000 2.607 62 S HA 0.997 5.467 4.470 0.001 0.000 0.303 62 S C 0.153 174.710 174.600 -0.070 0.000 1.086 62 S CA 0.181 58.339 58.200 -0.071 0.000 0.995 62 S CB 2.281 65.451 63.200 -0.050 0.000 1.084 62 S HN 1.933 nan 8.310 nan 0.000 0.507 63 A N 1.223 123.996 122.820 -0.078 0.000 2.586 63 A HA 0.677 4.998 4.320 0.001 0.000 0.298 63 A C -0.847 176.700 177.584 -0.062 0.000 1.013 63 A CA -0.653 51.346 52.037 -0.064 0.000 0.707 63 A CB 0.450 19.411 19.000 -0.066 0.000 1.276 63 A HN 1.268 nan 8.150 nan 0.000 0.414 64 S N -0.010 115.665 115.700 -0.042 0.000 2.638 64 S HA 0.982 5.452 4.470 0.001 0.000 0.274 64 S C -0.453 174.134 174.600 -0.022 0.000 1.157 64 S CA 0.031 58.209 58.200 -0.035 0.000 0.826 64 S CB 1.819 64.999 63.200 -0.033 0.000 1.139 64 S HN 2.391 nan 8.310 nan 0.000 0.474 65 T N 0.059 114.604 114.554 -0.016 0.000 2.677 65 T HA 0.615 4.966 4.350 0.001 0.000 0.305 65 T C -1.436 173.262 174.700 -0.003 0.000 1.569 65 T CA -0.047 62.049 62.100 -0.006 0.000 0.984 65 T CB 0.881 69.751 68.868 0.003 0.000 1.629 65 T HN 1.570 nan 8.240 nan 0.000 0.494 66 S N 1.275 116.978 115.700 0.004 0.000 2.578 66 S HA 0.833 5.304 4.470 0.001 0.000 0.283 66 S C -0.929 173.680 174.600 0.015 0.000 1.195 66 S CA -0.745 57.458 58.200 0.005 0.000 1.050 66 S CB 1.414 64.618 63.200 0.007 0.000 1.012 66 S HN 0.801 nan 8.310 nan 0.000 0.511 67 L N 1.690 122.921 121.223 0.013 0.000 2.470 67 L HA 0.533 4.873 4.340 0.001 0.000 0.268 67 L C -0.604 176.280 176.870 0.023 0.000 0.964 67 L CA -0.019 54.834 54.840 0.021 0.000 0.839 67 L CB 2.148 44.216 42.059 0.014 0.000 1.276 67 L HN 0.864 nan 8.230 nan 0.000 0.403 68 T N 4.426 119.001 114.554 0.035 0.000 2.817 68 T HA 0.565 4.916 4.350 0.001 0.000 0.293 68 T C -0.089 174.650 174.700 0.065 0.000 0.964 68 T CA -0.193 61.936 62.100 0.048 0.000 1.085 68 T CB 0.919 69.818 68.868 0.052 0.000 0.921 68 T HN 0.558 nan 8.240 nan 0.000 0.502 69 V N 2.139 122.115 119.914 0.104 0.000 2.834 69 V HA 0.805 4.926 4.120 0.001 0.000 0.313 69 V C -0.389 175.870 176.094 0.275 0.000 1.060 69 V CA -1.172 61.242 62.300 0.189 0.000 0.989 69 V CB 1.607 33.571 31.823 0.235 0.000 1.041 69 V HN 0.639 nan 8.190 nan 0.000 0.459 70 R N 1.673 122.356 120.500 0.306 0.000 2.621 70 R HA 0.496 4.837 4.340 0.001 0.000 0.292 70 R C 0.691 176.973 176.300 -0.029 0.000 0.969 70 R CA -0.741 55.487 56.100 0.213 0.000 0.887 70 R CB 2.086 32.526 30.300 0.234 0.000 1.180 70 R HN 0.928 nan 8.270 nan 0.000 0.450 71 R N 0.686 121.006 120.500 -0.300 0.000 2.081 71 R HA 0.033 4.374 4.340 0.001 0.000 0.235 71 R C -0.106 175.987 176.300 -0.346 0.000 1.131 71 R CA 1.340 56.982 56.100 -0.764 0.000 0.960 71 R CB 0.286 30.323 30.300 -0.438 0.000 0.856 71 R HN 0.454 nan 8.270 nan 0.000 0.436 72 S N -0.994 114.637 115.700 -0.115 0.000 2.568 72 S HA 0.593 5.064 4.470 0.001 0.000 0.293 72 S C -1.229 173.432 174.600 0.102 0.000 1.089 72 S CA -0.723 57.420 58.200 -0.095 0.000 0.945 72 S CB 1.791 64.929 63.200 -0.103 0.000 1.077 72 S HN 0.307 nan 8.310 nan 0.000 0.485 73 F N -0.784 119.172 119.950 0.009 0.000 2.807 73 F HA 0.552 5.080 4.527 0.000 0.000 0.316 73 F C -0.987 174.849 175.800 0.059 0.000 1.162 73 F CA -1.116 56.914 58.000 0.049 0.000 0.910 73 F CB 0.910 39.957 39.000 0.079 0.000 1.314 73 F HN 0.489 nan 8.300 nan 0.000 0.454 74 E N 1.130 121.532 120.200 0.337 0.000 2.129 74 E HA 0.479 4.830 4.350 0.001 0.000 0.283 74 E C -0.060 176.719 176.600 0.299 0.000 1.080 74 E CA -0.337 56.160 56.400 0.162 0.000 0.867 74 E CB 0.851 30.641 29.700 0.151 0.000 1.056 74 E HN 0.980 nan 8.360 nan 0.000 0.404 75 G N 3.870 112.738 108.800 0.113 0.000 2.372 75 G HA2 0.410 4.370 3.960 0.001 0.000 0.283 75 G HA3 0.410 4.370 3.960 0.001 0.000 0.283 75 G C -1.042 173.838 174.900 -0.034 0.000 1.177 75 G CA -0.396 44.866 45.100 0.271 0.000 0.842 75 G HN 0.418 nan 8.290 nan 0.000 0.503 76 F N 0.449 120.559 119.950 0.267 0.000 2.551 76 F HA 0.463 4.991 4.527 0.001 0.000 0.316 76 F C 0.438 176.334 175.800 0.160 0.000 1.089 76 F CA -0.743 57.369 58.000 0.186 0.000 0.915 76 F CB 2.062 41.132 39.000 0.117 0.000 1.186 76 F HN 0.167 nan 8.300 nan 0.000 0.456 77 L N 2.918 124.327 121.223 0.310 0.000 2.456 77 L HA 0.280 4.620 4.340 0.001 0.000 0.257 77 L C 1.235 178.285 176.870 0.298 0.000 1.162 77 L CA -0.406 54.552 54.840 0.196 0.000 0.808 77 L CB 0.660 42.798 42.059 0.132 0.000 1.136 77 L HN 0.741 nan 8.230 nan 0.000 0.466 78 F N 0.556 120.526 119.950 0.033 0.000 2.307 78 F HA -0.223 4.305 4.527 0.001 0.000 0.301 78 F C 1.885 177.672 175.800 -0.023 0.000 1.076 78 F CA 0.466 58.450 58.000 -0.027 0.000 1.383 78 F CB 0.004 38.994 39.000 -0.015 0.000 1.055 78 F HN 0.725 nan 8.300 nan 0.000 0.526 79 D N -0.778 119.744 120.400 0.204 0.000 2.340 79 D HA 0.116 4.757 4.640 0.001 0.000 0.217 79 D C 1.570 177.930 176.300 0.101 0.000 1.081 79 D CA 0.933 55.004 54.000 0.119 0.000 0.842 79 D CB 0.236 41.099 40.800 0.105 0.000 0.934 79 D HN 0.314 nan 8.370 nan 0.000 0.511 80 G N -0.094 108.786 108.800 0.133 0.000 2.194 80 G HA2 -0.249 3.712 3.960 0.001 0.000 0.236 80 G HA3 -0.249 3.712 3.960 0.001 0.000 0.236 80 G C 0.402 175.461 174.900 0.265 0.000 0.987 80 G CA 0.198 45.385 45.100 0.145 0.000 0.635 80 G HN 0.432 nan 8.290 nan 0.000 0.520 81 T N 1.432 116.127 114.554 0.235 0.000 2.916 81 T HA 0.377 4.728 4.350 0.001 0.000 0.303 81 T C 0.677 175.511 174.700 0.223 0.000 1.025 81 T CA 0.037 62.263 62.100 0.211 0.000 1.142 81 T CB 1.296 70.255 68.868 0.151 0.000 0.947 81 T HN 0.473 nan 8.240 nan 0.000 0.544 82 R N 2.381 122.932 120.500 0.084 0.000 2.248 82 R HA 0.068 4.409 4.340 0.001 0.000 0.337 82 R C 0.445 176.663 176.300 -0.137 0.000 1.085 82 R CA -0.409 55.515 56.100 -0.294 0.000 0.934 82 R CB 0.054 30.188 30.300 -0.277 0.000 1.034 82 R HN 0.846 nan 8.270 nan 0.000 0.465 83 W N 5.315 126.458 121.300 -0.262 0.000 2.408 83 W HA 0.137 4.798 4.660 0.000 0.000 0.311 83 W C 0.538 176.956 176.519 -0.168 0.000 1.190 83 W CA 2.054 59.305 57.345 -0.157 0.000 1.321 83 W CB 0.244 29.638 29.460 -0.110 0.000 1.143 83 W HN 0.746 nan 8.180 nan 0.000 0.501 84 G N -1.856 106.850 108.800 -0.156 0.000 2.341 84 G HA2 0.161 4.122 3.960 0.001 0.000 0.293 84 G HA3 0.161 4.122 3.960 0.001 0.000 0.293 84 G C -1.211 173.632 174.900 -0.095 0.000 1.298 84 G CA -0.552 44.340 45.100 -0.346 0.000 0.868 84 G HN -0.124 nan 8.290 nan 0.000 0.540 85 T N 0.526 114.990 114.554 -0.151 0.000 2.834 85 T HA 0.460 4.810 4.350 0.001 0.000 0.298 85 T C 0.352 174.998 174.700 -0.090 0.000 0.966 85 T CA -0.055 61.968 62.100 -0.128 0.000 1.141 85 T CB 1.292 70.083 68.868 -0.128 0.000 0.905 85 T HN 0.662 nan 8.240 nan 0.000 0.535 86 V N 3.749 123.464 119.914 -0.332 0.000 2.394 86 V HA 0.304 4.425 4.120 0.001 0.000 0.282 86 V C 0.043 175.883 176.094 -0.425 0.000 1.031 86 V CA -0.684 61.376 62.300 -0.399 0.000 0.881 86 V CB 1.581 32.911 31.823 -0.821 0.000 0.982 86 V HN 0.839 nan 8.190 nan 0.000 0.451 87 D N 3.304 123.577 120.400 -0.211 0.000 2.460 87 D HA 0.264 4.904 4.640 0.001 0.000 0.232 87 D C 0.764 176.982 176.300 -0.136 0.000 1.079 87 D CA -0.359 53.535 54.000 -0.176 0.000 0.864 87 D CB 1.111 41.845 40.800 -0.110 0.000 1.048 87 D HN 0.519 nan 8.370 nan 0.000 0.523 88 c N 2.353 120.852 118.600 -0.168 0.000 2.443 88 c HA -0.070 4.500 4.570 0.001 0.000 0.290 88 c C 2.258 176.327 174.090 -0.035 0.000 1.476 88 c CA 0.654 56.936 56.329 -0.079 0.000 1.772 88 c CB -1.418 41.029 42.510 -0.105 0.000 1.714 88 c HN 0.682 nan 8.230 nan 0.000 0.562 89 T N 0.740 115.247 114.554 -0.079 0.000 2.788 89 T HA -0.155 4.195 4.350 0.001 0.000 0.268 89 T C 1.930 176.639 174.700 0.014 0.000 1.044 89 T CA 2.280 64.370 62.100 -0.017 0.000 1.139 89 T CB -0.275 68.572 68.868 -0.035 0.000 0.867 89 T HN 0.826 nan 8.240 nan 0.000 0.454 90 T N -1.231 113.322 114.554 -0.001 0.000 2.964 90 T HA 0.568 4.919 4.350 0.001 0.000 0.249 90 T C 0.831 175.538 174.700 0.012 0.000 1.000 90 T CA 0.123 62.228 62.100 0.009 0.000 0.992 90 T CB -0.024 68.845 68.868 0.002 0.000 1.087 90 T HN 0.316 nan 8.240 nan 0.000 0.489 91 A N 1.405 124.227 122.820 0.003 0.000 2.388 91 A HA 0.765 5.085 4.320 0.001 0.000 0.257 91 A C 0.713 178.317 177.584 0.034 0.000 1.095 91 A CA -0.192 51.846 52.037 0.001 0.000 0.791 91 A CB -0.083 18.901 19.000 -0.027 0.000 1.029 91 A HN 0.818 nan 8.150 nan 0.000 0.489 92 A N 2.345 125.182 122.820 0.029 0.000 2.805 92 A HA 0.439 4.760 4.320 0.001 0.000 0.301 92 A C 0.342 177.973 177.584 0.078 0.000 1.557 92 A CA -0.258 51.810 52.037 0.051 0.000 1.254 92 A CB -1.265 17.754 19.000 0.032 0.000 1.114 92 A HN 0.806 nan 8.150 nan 0.000 0.553 93 c N 1.677 120.351 118.600 0.122 0.000 2.520 93 c HA 0.638 5.209 4.570 0.001 0.000 0.376 93 c C 0.687 174.849 174.090 0.119 0.000 1.268 93 c CA -0.316 56.110 56.329 0.163 0.000 2.414 93 c CB 0.474 43.144 42.510 0.267 0.000 2.521 93 c HN 0.942 nan 8.230 nan 0.000 0.618 94 Q N 0.161 120.013 119.800 0.086 0.000 2.814 94 Q HA 0.764 5.105 4.340 0.001 0.000 0.322 94 Q C -2.054 173.907 176.000 -0.065 0.000 0.888 94 Q CA -0.785 55.024 55.803 0.009 0.000 0.768 94 Q CB 1.444 30.175 28.738 -0.011 0.000 1.443 94 Q HN 0.363 nan 8.270 nan 0.000 0.497 95 V N 0.470 120.308 119.914 -0.127 0.000 2.448 95 V HA 0.738 4.858 4.120 0.001 0.000 0.295 95 V C -0.053 175.837 176.094 -0.341 0.000 1.025 95 V CA -0.163 62.003 62.300 -0.223 0.000 0.859 95 V CB 1.470 33.210 31.823 -0.138 0.000 0.988 95 V HN 0.816 nan 8.190 nan 0.000 0.431 96 G N 3.193 111.568 108.800 -0.708 0.000 2.441 96 G HA2 0.673 4.633 3.960 0.001 0.000 0.334 96 G HA3 0.673 4.633 3.960 0.001 0.000 0.334 96 G C -1.518 173.177 174.900 -0.341 0.000 1.161 96 G CA -0.530 44.142 45.100 -0.714 0.000 0.935 96 G HN 0.566 nan 8.290 nan 0.000 0.488 97 L N 1.282 122.513 121.223 0.013 0.000 2.485 97 L HA 0.570 4.910 4.340 0.001 0.000 0.260 97 L C -0.439 176.640 176.870 0.349 0.000 0.998 97 L CA -0.326 54.632 54.840 0.197 0.000 0.883 97 L CB 1.435 43.533 42.059 0.065 0.000 1.196 97 L HN 0.420 nan 8.230 nan 0.000 0.443 98 S N 1.675 117.664 115.700 0.483 0.000 2.521 98 S HA 0.671 5.141 4.470 0.001 0.000 0.295 98 S C -0.962 173.793 174.600 0.259 0.000 1.098 98 S CA -0.920 57.504 58.200 0.373 0.000 0.999 98 S CB 1.737 65.124 63.200 0.311 0.000 1.034 98 S HN 0.656 nan 8.310 nan 0.000 0.483 99 D N 1.248 121.658 120.400 0.015 0.000 2.447 99 D HA 0.479 5.119 4.640 0.001 0.000 0.265 99 D C 1.171 177.444 176.300 -0.045 0.000 1.250 99 D CA -0.675 53.171 54.000 -0.258 0.000 1.046 99 D CB 0.130 40.611 40.800 -0.531 0.000 1.095 99 D HN 0.428 nan 8.370 nan 0.000 0.555 100 A N -0.768 122.000 122.820 -0.087 0.000 2.178 100 A HA 0.169 4.489 4.320 0.001 0.000 0.218 100 A C 1.751 179.326 177.584 -0.015 0.000 1.157 100 A CA 1.611 53.656 52.037 0.012 0.000 0.689 100 A CB -0.939 18.047 19.000 -0.024 0.000 0.787 100 A HN 0.665 nan 8.150 nan 0.000 0.465 101 A N -2.359 120.441 122.820 -0.034 0.000 2.470 101 A HA 0.479 4.800 4.320 0.001 0.000 0.251 101 A C 1.561 179.151 177.584 0.010 0.000 1.245 101 A CA 0.917 52.944 52.037 -0.015 0.000 0.932 101 A CB -0.517 18.473 19.000 -0.017 0.000 1.037 101 A HN 1.747 nan 8.150 nan 0.000 0.522 102 G N -0.077 108.730 108.800 0.012 0.000 2.176 102 G HA2 -0.241 3.719 3.960 0.001 0.000 0.253 102 G HA3 -0.241 3.719 3.960 0.001 0.000 0.253 102 G C -0.092 174.872 174.900 0.107 0.000 0.979 102 G CA 0.127 45.267 45.100 0.065 0.000 0.641 102 G HN 0.499 nan 8.290 nan 0.000 0.530 103 N N 1.073 119.821 118.700 0.079 0.000 2.515 103 N HA 0.633 5.373 4.740 0.001 0.000 0.279 103 N C 0.633 176.255 175.510 0.188 0.000 1.164 103 N CA 1.015 54.130 53.050 0.108 0.000 0.982 103 N CB 1.553 40.084 38.487 0.074 0.000 1.170 103 N HN 1.354 nan 8.380 nan 0.000 0.474 104 G N 0.201 109.126 108.800 0.208 0.000 2.359 104 G HA2 0.098 4.058 3.960 0.001 0.000 0.293 104 G HA3 0.098 4.058 3.960 0.001 0.000 0.293 104 G C -3.075 171.904 174.900 0.132 0.000 1.300 104 G CA -0.824 44.431 45.100 0.257 0.000 0.888 104 G HN 0.395 nan 8.290 nan 0.000 0.541 105 P HA 0.276 nan 4.420 nan 0.000 0.282 105 P C -0.319 177.004 177.300 0.038 0.000 1.286 105 P CA -0.117 63.002 63.100 0.031 0.000 0.777 105 P CB 0.829 32.521 31.700 -0.014 0.000 1.184 106 E N -1.026 119.186 120.200 0.019 0.000 2.319 106 E HA 0.379 4.730 4.350 0.001 0.000 0.268 106 E C 0.370 176.964 176.600 -0.010 0.000 1.050 106 E CA -0.831 55.580 56.400 0.018 0.000 0.878 106 E CB 0.489 30.201 29.700 0.020 0.000 1.066 106 E HN 0.545 nan 8.360 nan 0.000 0.406 107 G N 1.434 110.220 108.800 -0.024 0.000 2.414 107 G HA2 0.148 4.109 3.960 0.001 0.000 0.236 107 G HA3 0.148 4.109 3.960 0.001 0.000 0.236 107 G C -0.455 174.419 174.900 -0.044 0.000 1.293 107 G CA -0.459 44.602 45.100 -0.065 0.000 0.869 107 G HN 0.337 nan 8.290 nan 0.000 0.556 108 V N 2.287 122.164 119.914 -0.061 0.000 2.370 108 V HA 0.522 4.643 4.120 0.001 0.000 0.279 108 V C 0.889 176.964 176.094 -0.033 0.000 1.029 108 V CA -0.624 61.650 62.300 -0.043 0.000 0.870 108 V CB 1.022 32.813 31.823 -0.052 0.000 0.984 108 V HN 1.059 nan 8.190 nan 0.000 0.451 109 A N 7.156 129.967 122.820 -0.015 0.000 2.450 109 A HA 0.685 5.006 4.320 0.001 0.000 0.255 109 A C -0.165 177.413 177.584 -0.009 0.000 1.096 109 A CA -0.091 51.946 52.037 0.001 0.000 0.778 109 A CB -0.051 18.954 19.000 0.009 0.000 1.031 109 A HN 0.975 nan 8.150 nan 0.000 0.494 110 I N -0.189 120.385 120.570 0.007 0.000 2.892 110 I HA 0.876 5.047 4.170 0.001 0.000 0.306 110 I C -0.251 175.870 176.117 0.007 0.000 1.078 110 I CA -0.664 60.617 61.300 -0.031 0.000 1.032 110 I CB 2.637 40.603 38.000 -0.056 0.000 1.229 110 I HN 0.598 nan 8.210 nan 0.000 0.435 111 S N 2.515 118.168 115.700 -0.079 0.000 2.564 111 S HA 0.747 5.218 4.470 0.001 0.000 0.274 111 S C -1.153 173.360 174.600 -0.145 0.000 1.124 111 S CA -0.650 57.560 58.200 0.017 0.000 0.869 111 S CB 1.589 64.809 63.200 0.035 0.000 1.105 111 S HN 0.537 nan 8.310 nan 0.000 0.472 112 F N 1.734 121.700 119.950 0.026 0.000 2.497 112 F HA 0.590 5.117 4.527 0.001 0.000 0.331 112 F C 0.800 176.612 175.800 0.021 0.000 1.060 112 F CA -0.829 57.187 58.000 0.027 0.000 0.989 112 F CB 1.422 40.443 39.000 0.035 0.000 1.245 112 F HN 0.932 nan 8.300 nan 0.000 0.486 113 N N 0.000 118.821 118.700 0.201 0.000 1.763 113 N HA 0.000 4.740 4.740 0.001 0.000 0.220 113 N CA 0.000 53.120 53.050 0.117 0.000 0.885 113 N CB 0.000 38.531 38.487 0.072 0.000 1.341 113 N HN 0.000 nan 8.380 nan 0.000 0.667