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 2a3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEAPADGLKM ENTKMPVIFN HSSHSSYQCA DCHHPVDGKE NLAKCATAGC DATA SEQUENCE HDVFDKKDKS VHSYYKIIHD RKATTVATCM SCHLEAAGSD KDLKKELTGC DATA SEQUENCE KKSKCHP 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 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 2 E N 0.495 120.663 120.200 -0.053 0.000 2.179 2 E HA 0.661 5.074 4.350 0.106 0.000 0.275 2 E C 0.271 176.816 176.600 -0.092 0.000 0.945 2 E CA 0.298 56.669 56.400 -0.049 0.000 0.792 2 E CB 1.713 31.390 29.700 -0.038 0.000 1.125 2 E HN 1.144 nan 8.360 nan 0.000 0.397 3 A N 4.873 127.643 122.820 -0.083 0.000 2.498 3 A HA 0.350 4.734 4.320 0.106 0.000 0.239 3 A C -1.864 175.594 177.584 -0.210 0.000 1.068 3 A CA -0.780 51.135 52.037 -0.202 0.000 0.766 3 A CB -0.559 18.416 19.000 -0.041 0.000 1.003 3 A HN 0.440 nan 8.150 nan 0.000 0.497 4 P HA 0.448 nan 4.420 nan 0.000 0.276 4 P C 0.079 177.368 177.300 -0.019 0.000 1.261 4 P CA -0.134 62.885 63.100 -0.135 0.000 0.800 4 P CB 0.624 32.264 31.700 -0.099 0.000 1.066 5 A N 0.920 123.758 122.820 0.029 0.000 2.455 5 A HA 0.104 4.488 4.320 0.106 0.000 0.244 5 A C 0.310 177.960 177.584 0.110 0.000 1.099 5 A CA 0.077 52.149 52.037 0.059 0.000 0.786 5 A CB -0.667 18.358 19.000 0.043 0.000 1.051 5 A HN 0.527 nan 8.150 nan 0.000 0.508 6 D N -0.853 119.600 120.400 0.087 0.000 2.371 6 D HA 0.438 5.142 4.640 0.106 0.000 0.242 6 D C 1.185 177.535 176.300 0.083 0.000 1.218 6 D CA 1.417 55.468 54.000 0.084 0.000 0.945 6 D CB 0.512 41.336 40.800 0.039 0.000 1.137 6 D HN 1.217 nan 8.370 nan 0.000 0.464 7 G N 0.036 108.883 108.800 0.079 0.000 2.132 7 G HA2 -0.249 3.775 3.960 0.106 0.000 0.228 7 G HA3 -0.249 3.775 3.960 0.106 0.000 0.228 7 G C 0.179 175.142 174.900 0.104 0.000 1.000 7 G CA -0.048 45.098 45.100 0.076 0.000 0.693 7 G HN 0.459 nan 8.290 nan 0.000 0.515 8 L N 1.051 122.367 121.223 0.154 0.000 2.410 8 L HA 0.465 4.869 4.340 0.106 0.000 0.273 8 L C 0.521 177.490 176.870 0.164 0.000 1.144 8 L CA -0.345 54.601 54.840 0.178 0.000 0.863 8 L CB 0.432 42.653 42.059 0.271 0.000 1.140 8 L HN 0.002 nan 8.230 nan 0.000 0.463 9 K N 6.383 126.859 120.400 0.127 0.000 2.248 9 K HA 0.426 4.810 4.320 0.106 0.000 0.281 9 K C -0.176 176.496 176.600 0.119 0.000 1.054 9 K CA -0.286 56.070 56.287 0.116 0.000 0.903 9 K CB 1.296 33.850 32.500 0.091 0.000 1.077 9 K HN 0.632 nan 8.250 nan 0.000 0.474 10 M N 3.965 123.642 119.600 0.129 0.000 2.094 10 M HA 0.195 4.739 4.480 0.106 0.000 0.348 10 M C -0.170 176.226 176.300 0.158 0.000 1.267 10 M CA -0.119 55.265 55.300 0.141 0.000 1.125 10 M CB 0.464 33.143 32.600 0.132 0.000 1.527 10 M HN 0.599 nan 8.290 nan 0.000 0.447 11 E N 0.658 120.940 120.200 0.137 0.000 4.017 11 E HA 0.208 4.622 4.350 0.106 0.000 0.205 11 E C -0.254 176.398 176.600 0.087 0.000 1.054 11 E CA -0.324 56.147 56.400 0.118 0.000 1.398 11 E CB -0.323 29.428 29.700 0.084 0.000 1.164 11 E HN 0.420 nan 8.360 nan 0.000 0.445 12 N N 0.750 119.524 118.700 0.123 0.000 2.467 12 N HA -0.012 4.792 4.740 0.106 0.000 0.184 12 N C 0.245 175.787 175.510 0.053 0.000 1.106 12 N CA 1.025 54.096 53.050 0.035 0.000 0.892 12 N CB 0.573 39.077 38.487 0.028 0.000 0.969 12 N HN 0.546 nan 8.380 nan 0.000 0.454 13 T N -3.421 111.243 114.554 0.184 0.000 2.864 13 T HA 0.230 4.644 4.350 0.106 0.000 0.289 13 T C 0.741 175.518 174.700 0.128 0.000 1.082 13 T CA -0.671 61.542 62.100 0.189 0.000 1.009 13 T CB 2.175 71.254 68.868 0.351 0.000 1.234 13 T HN -0.327 nan 8.240 nan 0.000 0.526 14 K N 0.437 120.898 120.400 0.102 0.000 2.589 14 K HA 0.257 4.641 4.320 0.106 0.000 0.192 14 K C 0.517 177.169 176.600 0.087 0.000 1.029 14 K CA 0.410 56.741 56.287 0.073 0.000 1.031 14 K CB -0.718 31.810 32.500 0.046 0.000 0.821 14 K HN 0.611 nan 8.250 nan 0.000 0.502 15 M N 1.556 121.237 119.600 0.134 0.000 2.952 15 M HA 0.253 4.797 4.480 0.106 0.000 0.259 15 M C -2.798 173.657 176.300 0.259 0.000 1.306 15 M CA -1.951 53.441 55.300 0.153 0.000 0.626 15 M CB 0.988 33.622 32.600 0.057 0.000 1.423 15 M HN -0.086 nan 8.290 nan 0.000 0.459 16 P HA 0.377 nan 4.420 nan 0.000 0.272 16 P C -0.465 176.940 177.300 0.176 0.000 1.230 16 P CA -0.229 62.983 63.100 0.187 0.000 0.788 16 P CB 1.579 33.360 31.700 0.135 0.000 0.949 17 V N 1.930 121.923 119.914 0.132 0.000 2.876 17 V HA 0.352 4.536 4.120 0.106 0.000 0.312 17 V C 0.288 176.441 176.094 0.098 0.000 1.085 17 V CA -0.748 61.597 62.300 0.075 0.000 0.945 17 V CB 2.133 33.949 31.823 -0.012 0.000 1.017 17 V HN 0.378 nan 8.190 nan 0.000 0.428 18 I N 3.799 124.422 120.570 0.088 0.000 2.312 18 I HA 0.327 4.560 4.170 0.106 0.000 0.291 18 I C -0.820 175.378 176.117 0.134 0.000 1.031 18 I CA -0.049 61.314 61.300 0.105 0.000 1.293 18 I CB 0.739 38.781 38.000 0.070 0.000 1.403 18 I HN 0.542 nan 8.210 nan 0.000 0.484 19 F N 7.535 127.498 119.950 0.021 0.000 2.404 19 F HA 0.442 5.031 4.527 0.104 0.000 0.354 19 F C -0.194 175.633 175.800 0.046 0.000 1.122 19 F CA -0.554 57.444 58.000 -0.003 0.000 1.080 19 F CB 0.598 39.547 39.000 -0.086 0.000 1.131 19 F HN 0.389 nan 8.300 nan 0.000 0.471 20 N N 5.500 123.847 118.700 -0.589 0.000 2.444 20 N HA 0.107 4.911 4.740 0.106 0.000 0.262 20 N C 0.337 175.544 175.510 -0.505 0.000 0.974 20 N CA -0.371 52.473 53.050 -0.343 0.000 0.933 20 N CB 1.023 39.409 38.487 -0.169 0.000 1.137 20 N HN 0.783 nan 8.380 nan 0.000 0.498 21 H N 0.598 119.567 119.070 -0.168 0.000 2.456 21 H HA -0.131 4.489 4.556 0.107 0.000 0.296 21 H C 1.989 177.345 175.328 0.048 0.000 1.079 21 H CA 2.046 58.127 56.048 0.054 0.000 1.322 21 H CB 0.409 30.293 29.762 0.204 0.000 1.388 21 H HN 0.586 nan 8.280 nan 0.000 0.538 22 S N -0.798 114.947 115.700 0.076 0.000 2.399 22 S HA -0.133 4.401 4.470 0.106 0.000 0.231 22 S C 2.016 176.586 174.600 -0.050 0.000 1.022 22 S CA 1.211 59.426 58.200 0.024 0.000 0.983 22 S CB -0.218 62.983 63.200 0.002 0.000 0.803 22 S HN 0.255 nan 8.310 nan 0.000 0.480 23 S N 0.709 116.318 115.700 -0.151 0.000 2.607 23 S HA 0.100 4.634 4.470 0.106 0.000 0.224 23 S C 0.337 174.637 174.600 -0.500 0.000 0.969 23 S CA 0.476 58.468 58.200 -0.346 0.000 0.927 23 S CB -0.281 62.626 63.200 -0.488 0.000 0.772 23 S HN 0.816 nan 8.310 nan 0.000 0.533 24 H N -0.866 118.220 119.070 0.027 0.000 3.182 24 H HA 0.191 4.811 4.556 0.107 0.000 0.254 24 H C 1.522 177.002 175.328 0.253 0.000 1.197 24 H CA 0.314 56.495 56.048 0.222 0.000 1.061 24 H CB 0.411 30.277 29.762 0.173 0.000 1.722 24 H HN 0.330 nan 8.280 nan 0.000 0.662 25 S N -0.888 114.925 115.700 0.189 0.000 2.561 25 S HA -0.032 4.502 4.470 0.106 0.000 0.225 25 S C 1.504 176.134 174.600 0.049 0.000 0.977 25 S CA 0.573 58.860 58.200 0.145 0.000 0.926 25 S CB 0.072 63.328 63.200 0.094 0.000 0.769 25 S HN 0.139 nan 8.310 nan 0.000 0.533 26 S N 0.413 116.071 115.700 -0.070 0.000 2.562 26 S HA 0.264 4.797 4.470 0.106 0.000 0.221 26 S C -0.325 174.066 174.600 -0.348 0.000 0.975 26 S CA -0.187 57.868 58.200 -0.243 0.000 0.918 26 S CB -0.207 62.770 63.200 -0.372 0.000 0.772 26 S HN 0.635 nan 8.310 nan 0.000 0.531 27 Y N 1.839 122.197 120.300 0.097 0.000 2.352 27 Y HA 0.377 4.992 4.550 0.109 0.000 0.326 27 Y C 0.774 176.739 175.900 0.109 0.000 1.166 27 Y CA -1.132 57.030 58.100 0.104 0.000 1.182 27 Y CB 0.549 39.088 38.460 0.132 0.000 1.216 27 Y HN -0.054 nan 8.280 nan 0.000 0.474 28 Q N 0.931 120.879 119.800 0.247 0.000 2.364 28 Q HA -0.013 4.391 4.340 0.106 0.000 0.267 28 Q C 1.041 177.164 176.000 0.205 0.000 0.999 28 Q CA 0.108 56.018 55.803 0.177 0.000 0.886 28 Q CB 1.103 29.921 28.738 0.134 0.000 1.243 28 Q HN 1.018 nan 8.270 nan 0.000 0.415 29 C N 1.892 121.306 119.300 0.190 0.000 2.363 29 C HA -0.260 4.263 4.460 0.106 0.000 0.274 29 C C 2.286 177.415 174.990 0.232 0.000 1.183 29 C CA 1.358 60.519 59.018 0.238 0.000 1.771 29 C CB -1.256 26.580 27.740 0.161 0.000 2.059 29 C HN 0.934 nan 8.230 nan 0.000 0.455 30 A N 0.104 123.020 122.820 0.160 0.000 2.172 30 A HA -0.124 4.259 4.320 0.106 0.000 0.216 30 A C 1.590 179.245 177.584 0.119 0.000 1.154 30 A CA 1.589 53.709 52.037 0.139 0.000 0.701 30 A CB -0.480 18.585 19.000 0.108 0.000 0.789 30 A HN 0.577 nan 8.150 nan 0.000 0.465 31 D N -0.725 119.741 120.400 0.109 0.000 2.218 31 D HA -0.104 4.600 4.640 0.106 0.000 0.204 31 D C 1.604 177.900 176.300 -0.007 0.000 0.976 31 D CA 1.531 55.568 54.000 0.061 0.000 0.853 31 D CB -0.113 40.739 40.800 0.086 0.000 0.939 31 D HN 0.554 nan 8.370 nan 0.000 0.481 32 C N -1.441 117.834 119.300 -0.041 0.000 2.553 32 C HA 0.128 4.652 4.460 0.106 0.000 0.447 32 C C 1.099 175.962 174.990 -0.211 0.000 1.351 32 C CA -0.435 58.468 59.018 -0.193 0.000 2.354 32 C CB -0.403 27.101 27.740 -0.394 0.000 2.905 32 C HN 0.319 nan 8.230 nan 0.000 0.554 33 H N 2.693 121.750 119.070 -0.021 0.000 2.966 33 H HA 0.133 4.753 4.556 0.107 0.000 0.217 33 H C 0.112 175.384 175.328 -0.093 0.000 1.906 33 H CA 0.186 56.181 56.048 -0.088 0.000 1.351 33 H CB -0.900 28.837 29.762 -0.040 0.000 1.722 33 H HN 0.732 nan 8.280 nan 0.000 0.562 34 H N 0.244 119.353 119.070 0.065 0.000 2.972 34 H HA 0.120 4.739 4.556 0.104 0.000 0.343 34 H C -2.434 172.928 175.328 0.058 0.000 1.054 34 H CA -1.875 54.203 56.048 0.049 0.000 1.412 34 H CB 0.101 29.876 29.762 0.021 0.000 1.385 34 H HN 0.199 nan 8.280 nan 0.000 0.600 35 P HA 0.077 nan 4.420 nan 0.000 0.272 35 P C -0.721 176.650 177.300 0.118 0.000 1.223 35 P CA -0.413 62.731 63.100 0.073 0.000 0.784 35 P CB 1.207 32.948 31.700 0.069 0.000 0.923 36 V N 2.500 122.448 119.914 0.057 0.000 2.638 36 V HA 0.193 4.377 4.120 0.106 0.000 0.306 36 V C -0.044 176.074 176.094 0.040 0.000 1.052 36 V CA -0.382 61.961 62.300 0.071 0.000 0.885 36 V CB 1.284 33.136 31.823 0.049 0.000 0.999 36 V HN 0.618 nan 8.190 nan 0.000 0.424 37 D N 3.677 124.102 120.400 0.041 0.000 2.837 37 D HA -0.189 4.515 4.640 0.106 0.000 0.230 37 D C 1.290 177.604 176.300 0.023 0.000 1.152 37 D CA 1.924 55.940 54.000 0.027 0.000 0.736 37 D CB -1.149 39.663 40.800 0.020 0.000 1.084 37 D HN 1.552 nan 8.370 nan 0.000 0.429 38 G N -0.814 108.003 108.800 0.029 0.000 2.148 38 G HA2 -0.363 3.660 3.960 0.106 0.000 0.254 38 G HA3 -0.363 3.660 3.960 0.106 0.000 0.254 38 G C 0.231 175.142 174.900 0.020 0.000 0.981 38 G CA 0.841 45.956 45.100 0.024 0.000 0.670 38 G HN 0.511 nan 8.290 nan 0.000 0.528 39 K N 0.199 120.610 120.400 0.018 0.000 2.328 39 K HA 0.493 4.876 4.320 0.106 0.000 0.246 39 K C -0.149 176.455 176.600 0.006 0.000 0.955 39 K CA -1.043 55.249 56.287 0.009 0.000 0.817 39 K CB 1.408 33.910 32.500 0.004 0.000 1.208 39 K HN 0.065 nan 8.250 nan 0.000 0.432 40 E N 1.746 121.946 120.200 -0.000 0.000 2.414 40 E HA -0.066 4.347 4.350 0.106 0.000 0.263 40 E C -0.542 176.046 176.600 -0.021 0.000 1.000 40 E CA 0.299 56.694 56.400 -0.008 0.000 0.914 40 E CB 0.430 30.121 29.700 -0.015 0.000 0.948 40 E HN 0.412 nan 8.360 nan 0.000 0.444 41 N N 3.463 122.145 118.700 -0.030 0.000 2.623 41 N HA 0.153 4.957 4.740 0.106 0.000 0.256 41 N C -0.712 174.777 175.510 -0.035 0.000 1.045 41 N CA -0.212 52.810 53.050 -0.046 0.000 0.863 41 N CB 0.286 38.719 38.487 -0.090 0.000 1.182 41 N HN 0.338 nan 8.380 nan 0.000 0.523 42 L N 1.424 122.614 121.223 -0.056 0.000 2.769 42 L HA 0.536 4.940 4.340 0.106 0.000 0.240 42 L C 0.876 177.743 176.870 -0.005 0.000 1.163 42 L CA -0.469 54.309 54.840 -0.105 0.000 0.962 42 L CB 0.018 41.949 42.059 -0.213 0.000 1.258 42 L HN 0.499 nan 8.230 nan 0.000 0.513 43 A N 0.578 123.407 122.820 0.015 0.000 2.425 43 A HA 0.243 4.626 4.320 0.106 0.000 0.242 43 A C 0.332 177.954 177.584 0.064 0.000 1.077 43 A CA -0.214 51.839 52.037 0.027 0.000 0.781 43 A CB 0.288 19.294 19.000 0.010 0.000 1.020 43 A HN 0.105 nan 8.150 nan 0.000 0.494 44 K N 1.030 121.465 120.400 0.058 0.000 2.448 44 K HA 0.046 4.429 4.320 0.106 0.000 0.278 44 K C 1.136 177.789 176.600 0.088 0.000 1.009 44 K CA -0.026 56.304 56.287 0.072 0.000 0.995 44 K CB 0.366 32.900 32.500 0.057 0.000 0.917 44 K HN 0.761 nan 8.250 nan 0.000 0.481 45 C N 1.846 121.218 119.300 0.120 0.000 2.391 45 C HA -0.201 4.323 4.460 0.106 0.000 0.276 45 C C 2.080 177.218 174.990 0.247 0.000 1.217 45 C CA 1.369 60.521 59.018 0.223 0.000 1.766 45 C CB -0.983 26.893 27.740 0.227 0.000 2.046 45 C HN 0.868 nan 8.230 nan 0.000 0.475 46 A N -0.104 122.789 122.820 0.121 0.000 2.359 46 A HA 0.248 4.632 4.320 0.106 0.000 0.240 46 A C 0.721 178.342 177.584 0.060 0.000 1.306 46 A CA 0.169 52.219 52.037 0.021 0.000 0.898 46 A CB -0.579 18.278 19.000 -0.239 0.000 0.956 46 A HN 0.556 nan 8.150 nan 0.000 0.497 47 T N 1.980 116.568 114.554 0.056 0.000 2.946 47 T HA 0.315 4.729 4.350 0.106 0.000 0.311 47 T C 0.849 175.570 174.700 0.035 0.000 1.063 47 T CA 0.520 62.642 62.100 0.037 0.000 1.139 47 T CB 0.532 69.415 68.868 0.025 0.000 0.994 47 T HN 0.672 nan 8.240 nan 0.000 0.547 48 A N 2.404 125.239 122.820 0.026 0.000 2.566 48 A HA 0.452 4.835 4.320 0.106 0.000 0.245 48 A C 1.657 179.245 177.584 0.007 0.000 1.056 48 A CA 0.281 52.328 52.037 0.017 0.000 0.757 48 A CB -0.961 18.043 19.000 0.006 0.000 0.979 48 A HN 1.706 nan 8.150 nan 0.000 0.508 49 G N 0.614 109.411 108.800 -0.005 0.000 2.175 49 G HA2 -0.285 3.739 3.960 0.106 0.000 0.244 49 G HA3 -0.285 3.739 3.960 0.106 0.000 0.244 49 G C 0.633 175.572 174.900 0.065 0.000 0.982 49 G CA 0.485 45.582 45.100 -0.005 0.000 0.641 49 G HN 1.026 nan 8.290 nan 0.000 0.527 50 C N -1.022 118.304 119.300 0.044 0.000 2.596 50 C HA 0.573 5.097 4.460 0.106 0.000 0.072 50 C C 0.924 175.850 174.990 -0.107 0.000 2.303 50 C CA -0.057 58.914 59.018 -0.079 0.000 1.565 50 C CB -0.167 27.507 27.740 -0.110 0.000 2.509 50 C HN 0.476 nan 8.230 nan 0.000 0.371 51 H N 2.022 121.182 119.070 0.149 0.000 2.508 51 H HA 0.186 4.804 4.556 0.104 0.000 0.224 51 H C -0.350 174.998 175.328 0.034 0.000 1.723 51 H CA 0.191 56.314 56.048 0.125 0.000 1.251 51 H CB -0.496 29.346 29.762 0.134 0.000 1.627 51 H HN 0.667 nan 8.280 nan 0.000 0.543 52 D N -0.451 120.027 120.400 0.129 0.000 2.398 52 D HA -0.003 4.700 4.640 0.106 0.000 0.210 52 D C 0.504 176.918 176.300 0.190 0.000 1.094 52 D CA -0.129 53.959 54.000 0.145 0.000 0.839 52 D CB 0.320 41.199 40.800 0.131 0.000 0.963 52 D HN 0.004 nan 8.370 nan 0.000 0.506 53 V N 1.354 121.319 119.914 0.086 0.000 2.432 53 V HA 0.196 4.380 4.120 0.106 0.000 0.271 53 V C 0.398 176.496 176.094 0.007 0.000 1.046 53 V CA -0.365 62.011 62.300 0.126 0.000 0.945 53 V CB 0.782 32.676 31.823 0.118 0.000 0.992 53 V HN -0.040 nan 8.190 nan 0.000 0.471 54 F N 0.526 120.549 119.950 0.121 0.000 2.721 54 F HA 0.218 4.775 4.527 0.050 0.000 0.301 54 F C 1.289 177.153 175.800 0.108 0.000 1.096 54 F CA -0.357 57.733 58.000 0.150 0.000 1.308 54 F CB 0.411 39.472 39.000 0.103 0.000 1.086 54 F HN 0.483 nan 8.300 nan 0.000 0.587 55 D N 1.664 122.175 120.400 0.186 0.000 2.472 55 D HA -0.047 4.657 4.640 0.106 0.000 0.248 55 D C 0.918 177.234 176.300 0.027 0.000 1.174 55 D CA 0.519 54.568 54.000 0.083 0.000 0.883 55 D CB 0.911 41.747 40.800 0.060 0.000 1.149 55 D HN 0.243 nan 8.370 nan 0.000 0.488 56 K N 2.881 123.230 120.400 -0.085 0.000 2.366 56 K HA -0.067 4.317 4.320 0.106 0.000 0.198 56 K C 2.009 178.471 176.600 -0.231 0.000 1.044 56 K CA 1.057 57.153 56.287 -0.319 0.000 0.973 56 K CB 0.102 32.179 32.500 -0.706 0.000 0.767 56 K HN 0.371 nan 8.250 nan 0.000 0.475 57 K N 1.567 121.897 120.400 -0.118 0.000 2.305 57 K HA -0.051 4.333 4.320 0.106 0.000 0.199 57 K C 0.303 176.895 176.600 -0.013 0.000 1.047 57 K CA 0.964 57.212 56.287 -0.065 0.000 0.976 57 K CB -0.561 31.909 32.500 -0.050 0.000 0.765 57 K HN 0.234 nan 8.250 nan 0.000 0.474 58 D N -0.104 120.302 120.400 0.011 0.000 2.450 58 D HA 0.122 4.826 4.640 0.106 0.000 0.247 58 D C 0.584 176.914 176.300 0.051 0.000 1.162 58 D CA 0.471 54.495 54.000 0.040 0.000 0.879 58 D CB 1.063 41.901 40.800 0.063 0.000 1.163 58 D HN 0.176 nan 8.370 nan 0.000 0.472 59 K N 1.163 121.590 120.400 0.044 0.000 2.374 59 K HA 0.136 4.520 4.320 0.106 0.000 0.202 59 K C 0.059 176.680 176.600 0.036 0.000 1.040 59 K CA -0.299 56.011 56.287 0.039 0.000 1.085 59 K CB 0.476 32.991 32.500 0.025 0.000 0.873 59 K HN 0.465 nan 8.250 nan 0.000 0.539 60 S N -1.084 114.648 115.700 0.054 0.000 2.608 60 S HA 0.002 4.536 4.470 0.106 0.000 0.261 60 S C 1.389 176.010 174.600 0.035 0.000 1.314 60 S CA -0.518 57.716 58.200 0.056 0.000 0.992 60 S CB 1.336 64.603 63.200 0.113 0.000 0.935 60 S HN -0.065 nan 8.310 nan 0.000 0.564 61 V N 1.519 121.410 119.914 -0.038 0.000 2.867 61 V HA -0.131 4.052 4.120 0.106 0.000 0.260 61 V C 1.879 177.954 176.094 -0.032 0.000 1.099 61 V CA 1.759 64.005 62.300 -0.089 0.000 1.122 61 V CB -1.228 30.481 31.823 -0.190 0.000 0.708 61 V HN 0.915 nan 8.190 nan 0.000 0.490 62 H N -0.904 118.234 119.070 0.113 0.000 2.551 62 H HA 0.186 4.804 4.556 0.103 0.000 0.266 62 H C 1.542 176.949 175.328 0.133 0.000 0.977 62 H CA 0.674 56.790 56.048 0.114 0.000 1.163 62 H CB 0.103 29.892 29.762 0.044 0.000 1.381 62 H HN 0.425 nan 8.280 nan 0.000 0.581 63 S N 1.111 116.925 115.700 0.190 0.000 2.509 63 S HA -0.095 4.439 4.470 0.106 0.000 0.287 63 S C 1.233 175.882 174.600 0.082 0.000 1.248 63 S CA -0.364 57.906 58.200 0.118 0.000 1.089 63 S CB -0.007 63.251 63.200 0.097 0.000 0.900 63 S HN 0.292 nan 8.310 nan 0.000 0.496 64 Y N 6.423 126.621 120.300 -0.170 0.000 2.181 64 Y HA -0.194 4.399 4.550 0.072 0.000 0.288 64 Y C 1.688 177.504 175.900 -0.140 0.000 1.146 64 Y CA 2.141 60.075 58.100 -0.277 0.000 1.164 64 Y CB -0.841 37.179 38.460 -0.732 0.000 0.982 64 Y HN 0.943 nan 8.280 nan 0.000 0.515 65 Y N 1.041 121.276 120.300 -0.109 0.000 2.128 65 Y HA -0.320 4.272 4.550 0.070 0.000 0.284 65 Y C 2.729 178.614 175.900 -0.024 0.000 1.154 65 Y CA 2.562 60.662 58.100 -0.001 0.000 1.149 65 Y CB -0.454 38.038 38.460 0.054 0.000 0.976 65 Y HN 0.164 nan 8.280 nan 0.000 0.505 66 K N 0.658 121.100 120.400 0.071 0.000 2.009 66 K HA -0.232 4.152 4.320 0.106 0.000 0.210 66 K C 1.911 178.390 176.600 -0.200 0.000 1.049 66 K CA 2.446 58.719 56.287 -0.023 0.000 0.929 66 K CB -0.635 31.867 32.500 0.004 0.000 0.714 66 K HN 0.570 nan 8.250 nan 0.000 0.440 67 I N -1.634 118.756 120.570 -0.299 0.000 2.916 67 I HA -0.073 4.160 4.170 0.106 0.000 0.267 67 I C 1.596 177.424 176.117 -0.482 0.000 1.263 67 I CA 1.109 62.162 61.300 -0.412 0.000 1.471 67 I CB -0.022 37.609 38.000 -0.616 0.000 1.089 67 I HN 0.128 nan 8.210 nan 0.000 0.468 68 I N -0.070 120.145 120.570 -0.591 0.000 2.947 68 I HA -0.004 4.230 4.170 0.106 0.000 0.263 68 I C 1.747 177.414 176.117 -0.750 0.000 1.130 68 I CA 0.671 61.506 61.300 -0.776 0.000 1.448 68 I CB -0.103 37.234 38.000 -1.105 0.000 1.222 68 I HN 0.142 nan 8.210 nan 0.000 0.453 69 H N -1.010 117.763 119.070 -0.496 0.000 2.705 69 H HA 0.152 4.772 4.556 0.108 0.000 0.269 69 H C 0.074 175.264 175.328 -0.231 0.000 0.998 69 H CA -0.359 55.425 56.048 -0.440 0.000 1.193 69 H CB 0.228 29.499 29.762 -0.819 0.000 1.485 69 H HN 0.015 nan 8.280 nan 0.000 0.521 70 D N 1.054 121.389 120.400 -0.108 0.000 2.458 70 D HA -0.012 4.691 4.640 0.106 0.000 0.243 70 D C 0.937 177.201 176.300 -0.060 0.000 1.146 70 D CA 0.256 54.225 54.000 -0.052 0.000 0.877 70 D CB 0.796 41.554 40.800 -0.069 0.000 1.176 70 D HN 0.300 nan 8.370 nan 0.000 0.461 71 R N 1.907 122.393 120.500 -0.023 0.000 2.200 71 R HA 0.018 4.422 4.340 0.106 0.000 0.208 71 R C 0.255 176.538 176.300 -0.028 0.000 1.033 71 R CA 0.536 56.624 56.100 -0.021 0.000 1.000 71 R CB 0.284 30.585 30.300 0.001 0.000 0.906 71 R HN 0.138 nan 8.270 nan 0.000 0.462 72 K N -0.009 120.372 120.400 -0.031 0.000 2.259 72 K HA 0.605 4.989 4.320 0.106 0.000 0.252 72 K C -1.250 175.320 176.600 -0.050 0.000 0.936 72 K CA -0.319 55.948 56.287 -0.033 0.000 0.810 72 K CB 2.317 34.804 32.500 -0.022 0.000 1.143 72 K HN 0.055 nan 8.250 nan 0.000 0.427 73 A N 1.084 123.873 122.820 -0.053 0.000 2.594 73 A HA 0.655 5.038 4.320 0.106 0.000 0.291 73 A C -0.249 177.304 177.584 -0.053 0.000 1.105 73 A CA -0.514 51.483 52.037 -0.066 0.000 0.694 73 A CB 1.563 20.507 19.000 -0.092 0.000 1.291 73 A HN 0.607 nan 8.150 nan 0.000 0.410 74 T N -0.613 113.907 114.554 -0.056 0.000 3.221 74 T HA 0.093 4.507 4.350 0.106 0.000 0.250 74 T C 1.900 176.572 174.700 -0.046 0.000 0.988 74 T CA 1.469 63.542 62.100 -0.044 0.000 1.163 74 T CB -0.313 68.532 68.868 -0.038 0.000 1.098 74 T HN 0.962 nan 8.240 nan 0.000 0.422 75 T N 0.183 114.700 114.554 -0.062 0.000 2.983 75 T HA 0.278 4.691 4.350 0.106 0.000 0.250 75 T C 0.609 175.263 174.700 -0.076 0.000 1.037 75 T CA 0.190 62.252 62.100 -0.064 0.000 1.142 75 T CB -0.256 68.566 68.868 -0.078 0.000 0.876 75 T HN 0.131 nan 8.240 nan 0.000 0.455 76 V N 1.876 121.724 119.914 -0.110 0.000 2.540 76 V HA 0.767 4.951 4.120 0.106 0.000 0.302 76 V C 0.319 176.339 176.094 -0.124 0.000 1.035 76 V CA -1.712 60.519 62.300 -0.116 0.000 0.873 76 V CB 1.191 32.907 31.823 -0.178 0.000 0.992 76 V HN 0.685 nan 8.190 nan 0.000 0.428 77 A N 3.338 126.089 122.820 -0.116 0.000 2.498 77 A HA 0.547 4.930 4.320 0.106 0.000 0.239 77 A C 0.763 178.232 177.584 -0.191 0.000 1.068 77 A CA 0.413 52.366 52.037 -0.140 0.000 0.766 77 A CB 0.099 19.012 19.000 -0.145 0.000 1.003 77 A HN 1.096 nan 8.150 nan 0.000 0.497 78 T N -0.898 113.536 114.554 -0.200 0.000 2.902 78 T HA 0.285 4.699 4.350 0.106 0.000 0.280 78 T C 1.319 175.839 174.700 -0.299 0.000 0.992 78 T CA -0.107 61.832 62.100 -0.268 0.000 1.015 78 T CB 0.619 69.332 68.868 -0.259 0.000 1.044 78 T HN 0.624 nan 8.240 nan 0.000 0.520 79 C N 1.076 120.137 119.300 -0.399 0.000 2.398 79 C HA -0.117 4.406 4.460 0.106 0.000 0.276 79 C C 2.724 177.430 174.990 -0.474 0.000 1.222 79 C CA 1.115 59.840 59.018 -0.489 0.000 1.746 79 C CB -1.465 25.929 27.740 -0.576 0.000 2.039 79 C HN 0.980 nan 8.230 nan 0.000 0.470 80 M N 2.477 121.865 119.600 -0.353 0.000 2.077 80 M HA -0.090 4.454 4.480 0.106 0.000 0.261 80 M C 2.550 178.793 176.300 -0.096 0.000 1.070 80 M CA 2.481 57.660 55.300 -0.201 0.000 1.125 80 M CB -0.832 31.678 32.600 -0.151 0.000 1.339 80 M HN 0.448 nan 8.290 nan 0.000 0.409 81 S N -1.056 114.578 115.700 -0.110 0.000 2.382 81 S HA -0.189 4.345 4.470 0.106 0.000 0.228 81 S C 2.331 176.913 174.600 -0.030 0.000 1.027 81 S CA 1.369 59.532 58.200 -0.062 0.000 0.991 81 S CB -1.637 61.517 63.200 -0.077 0.000 0.823 81 S HN 0.727 nan 8.310 nan 0.000 0.469 82 C N 1.615 120.890 119.300 -0.041 0.000 2.466 82 C HA 0.042 4.566 4.460 0.106 0.000 0.278 82 C C 2.596 177.655 174.990 0.116 0.000 1.288 82 C CA 1.014 60.037 59.018 0.009 0.000 1.722 82 C CB -1.745 25.961 27.740 -0.056 0.000 2.017 82 C HN 0.723 nan 8.230 nan 0.000 0.488 83 H N -0.285 118.754 119.070 -0.051 0.000 2.389 83 H HA -0.061 4.561 4.556 0.110 0.000 0.299 83 H C 2.203 177.522 175.328 -0.016 0.000 1.081 83 H CA 1.483 57.517 56.048 -0.024 0.000 1.345 83 H CB -0.062 29.683 29.762 -0.027 0.000 1.393 83 H HN 0.445 nan 8.280 nan 0.000 0.520 84 L N 0.652 121.938 121.223 0.105 0.000 2.083 84 L HA -0.172 4.232 4.340 0.106 0.000 0.209 84 L C 2.650 179.540 176.870 0.033 0.000 1.083 84 L CA 1.137 56.008 54.840 0.051 0.000 0.752 84 L CB -0.200 41.877 42.059 0.030 0.000 0.899 84 L HN 0.363 nan 8.230 nan 0.000 0.433 85 E N 0.177 120.397 120.200 0.033 0.000 2.107 85 E HA -0.206 4.208 4.350 0.106 0.000 0.191 85 E C 2.170 178.783 176.600 0.023 0.000 0.982 85 E CA 1.061 57.476 56.400 0.026 0.000 0.809 85 E CB 0.095 29.812 29.700 0.029 0.000 0.756 85 E HN 0.465 nan 8.360 nan 0.000 0.459 86 A N 1.149 123.982 122.820 0.021 0.000 1.897 86 A HA 0.035 4.418 4.320 0.106 0.000 0.215 86 A C 2.335 179.907 177.584 -0.021 0.000 1.181 86 A CA 1.479 53.514 52.037 -0.003 0.000 0.620 86 A CB -0.514 18.465 19.000 -0.035 0.000 0.821 86 A HN 0.373 nan 8.150 nan 0.000 0.443 87 A N -1.193 121.616 122.820 -0.019 0.000 1.897 87 A HA 0.366 4.749 4.320 0.106 0.000 0.215 87 A C 2.180 179.762 177.584 -0.004 0.000 1.181 87 A CA 1.823 53.851 52.037 -0.016 0.000 0.620 87 A CB -1.328 17.670 19.000 -0.002 0.000 0.821 87 A HN 1.946 nan 8.150 nan 0.000 0.443 88 G N -1.119 107.683 108.800 0.005 0.000 2.611 88 G HA2 -0.364 3.659 3.960 0.106 0.000 0.301 88 G HA3 -0.364 3.659 3.960 0.106 0.000 0.301 88 G C 1.189 176.093 174.900 0.006 0.000 1.233 88 G CA 1.097 46.201 45.100 0.006 0.000 0.993 88 G HN 1.176 nan 8.290 nan 0.000 0.553 89 S N 0.569 116.271 115.700 0.004 0.000 2.593 89 S HA 0.142 4.676 4.470 0.106 0.000 0.217 89 S C 0.725 175.326 174.600 0.002 0.000 0.966 89 S CA 1.050 59.253 58.200 0.004 0.000 0.914 89 S CB -0.343 62.858 63.200 0.003 0.000 0.776 89 S HN 0.610 nan 8.310 nan 0.000 0.523 90 D N 1.322 121.722 120.400 -0.000 0.000 2.383 90 D HA 0.080 4.783 4.640 0.106 0.000 0.252 90 D C 0.905 177.205 176.300 -0.000 0.000 1.166 90 D CA 0.044 54.042 54.000 -0.003 0.000 0.879 90 D CB 1.175 41.970 40.800 -0.008 0.000 1.164 90 D HN 0.045 nan 8.370 nan 0.000 0.462 91 K N 2.613 123.013 120.400 0.000 0.000 2.002 91 K HA -0.141 4.242 4.320 0.106 0.000 0.209 91 K C 1.254 177.855 176.600 0.003 0.000 1.048 91 K CA 1.507 57.796 56.287 0.003 0.000 0.930 91 K CB 0.122 32.623 32.500 0.003 0.000 0.714 91 K HN 0.430 nan 8.250 nan 0.000 0.438 92 D N -0.011 120.389 120.400 -0.001 0.000 2.149 92 D HA -0.105 4.599 4.640 0.106 0.000 0.201 92 D C 1.938 178.235 176.300 -0.005 0.000 0.972 92 D CA 0.856 54.855 54.000 -0.002 0.000 0.835 92 D CB -0.011 40.785 40.800 -0.006 0.000 0.966 92 D HN 0.184 nan 8.370 nan 0.000 0.476 93 L N 0.649 121.865 121.223 -0.011 0.000 2.093 93 L HA -0.136 4.268 4.340 0.106 0.000 0.208 93 L C 2.407 179.273 176.870 -0.006 0.000 1.085 93 L CA 1.036 55.864 54.840 -0.020 0.000 0.755 93 L CB -0.233 41.808 42.059 -0.029 0.000 0.904 93 L HN -0.055 nan 8.230 nan 0.000 0.435 94 K N -0.114 120.289 120.400 0.005 0.000 2.063 94 K HA -0.218 4.166 4.320 0.106 0.000 0.208 94 K C 2.257 178.874 176.600 0.028 0.000 1.048 94 K CA 1.196 57.494 56.287 0.019 0.000 0.928 94 K CB -0.072 32.439 32.500 0.018 0.000 0.713 94 K HN 0.106 nan 8.250 nan 0.000 0.442 95 K N 1.438 121.851 120.400 0.021 0.000 2.001 95 K HA -0.180 4.204 4.320 0.106 0.000 0.208 95 K C 1.776 178.394 176.600 0.031 0.000 1.048 95 K CA 1.726 58.029 56.287 0.026 0.000 0.932 95 K CB 0.086 32.597 32.500 0.019 0.000 0.715 95 K HN 0.190 nan 8.250 nan 0.000 0.437 96 E N 0.131 120.341 120.200 0.017 0.000 2.112 96 E HA -0.055 4.359 4.350 0.106 0.000 0.190 96 E C 2.001 178.619 176.600 0.031 0.000 0.979 96 E CA 0.785 57.193 56.400 0.015 0.000 0.814 96 E CB 0.169 29.863 29.700 -0.010 0.000 0.762 96 E HN 0.235 nan 8.360 nan 0.000 0.460 97 L N -0.289 120.953 121.223 0.032 0.000 2.470 97 L HA 0.087 4.491 4.340 0.106 0.000 0.219 97 L C 2.248 179.233 176.870 0.192 0.000 1.071 97 L CA 1.198 56.090 54.840 0.087 0.000 0.850 97 L CB 0.209 42.220 42.059 -0.081 0.000 1.040 97 L HN 0.228 nan 8.230 nan 0.000 0.475 98 T N -3.812 110.807 114.554 0.107 0.000 2.959 98 T HA 0.186 4.600 4.350 0.106 0.000 0.254 98 T C 1.066 175.817 174.700 0.084 0.000 1.003 98 T CA 0.257 62.414 62.100 0.096 0.000 0.950 98 T CB 0.106 69.017 68.868 0.073 0.000 1.090 98 T HN 0.103 nan 8.240 nan 0.000 0.503 99 G N 0.164 109.012 108.800 0.080 0.000 2.630 99 G HA2 0.279 4.302 3.960 0.106 0.000 0.236 99 G HA3 0.279 4.302 3.960 0.106 0.000 0.236 99 G C 0.925 175.900 174.900 0.126 0.000 1.248 99 G CA -0.064 45.087 45.100 0.084 0.000 0.844 99 G HN 0.460 nan 8.290 nan 0.000 0.588 100 C N -0.308 119.065 119.300 0.122 0.000 2.533 100 C HA 0.356 4.879 4.460 0.106 0.000 0.272 100 C C 0.939 176.022 174.990 0.155 0.000 1.371 100 C CA 0.351 59.464 59.018 0.158 0.000 1.758 100 C CB -0.837 26.949 27.740 0.076 0.000 1.972 100 C HN 0.670 nan 8.230 nan 0.000 0.522 101 K N -0.162 120.308 120.400 0.116 0.000 2.556 101 K HA 0.349 4.733 4.320 0.106 0.000 0.274 101 K C -0.207 176.445 176.600 0.086 0.000 0.966 101 K CA -0.345 56.004 56.287 0.104 0.000 0.865 101 K CB 0.655 33.187 32.500 0.053 0.000 1.444 101 K HN -0.186 nan 8.250 nan 0.000 0.433 102 K N -0.908 119.540 120.400 0.080 0.000 3.349 102 K HA -0.144 4.239 4.320 0.106 0.000 0.310 102 K C -0.355 176.281 176.600 0.061 0.000 1.267 102 K CA 1.501 57.824 56.287 0.061 0.000 0.920 102 K CB -2.898 29.628 32.500 0.044 0.000 1.240 102 K HN 0.868 nan 8.250 nan 0.000 0.453 103 S N -0.419 115.329 115.700 0.081 0.000 2.707 103 S HA 0.437 4.970 4.470 0.106 0.000 0.276 103 S C 1.187 175.819 174.600 0.054 0.000 1.179 103 S CA -0.712 57.528 58.200 0.067 0.000 0.992 103 S CB 1.864 65.112 63.200 0.080 0.000 1.030 103 S HN 0.161 nan 8.310 nan 0.000 0.554 104 K N -0.545 119.878 120.400 0.039 0.000 2.296 104 K HA 0.051 4.435 4.320 0.106 0.000 0.200 104 K C 1.865 178.472 176.600 0.012 0.000 1.048 104 K CA 0.819 57.122 56.287 0.027 0.000 0.966 104 K CB -0.449 32.063 32.500 0.020 0.000 0.754 104 K HN 0.591 nan 8.250 nan 0.000 0.466 105 C N 0.011 119.295 119.300 -0.026 0.000 2.518 105 C HA -0.006 4.518 4.460 0.106 0.000 0.279 105 C C 1.018 175.872 174.990 -0.227 0.000 1.279 105 C CA 0.165 59.080 59.018 -0.172 0.000 1.703 105 C CB -0.480 27.069 27.740 -0.319 0.000 2.072 105 C HN 0.386 nan 8.230 nan 0.000 0.487 106 H N 0.529 119.639 119.070 0.066 0.000 2.632 106 H HA 0.341 4.972 4.556 0.125 0.000 0.258 106 H C -2.504 172.855 175.328 0.052 0.000 1.278 106 H CA -1.946 54.140 56.048 0.063 0.000 1.352 106 H CB -0.078 29.725 29.762 0.068 0.000 1.418 106 H HN 0.323 nan 8.280 nan 0.000 0.513 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.157 63.100 0.095 0.000 0.800 107 P CB 0.000 31.742 31.700 0.070 0.000 0.726