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 2w9p_1_N DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.930 174.900 0.051 0.000 0.946 4 G CA 0.000 45.125 45.100 0.041 0.000 0.502 5 I N 2.633 123.255 120.570 0.085 0.000 2.648 5 I HA 0.415 4.585 4.170 -0.000 0.000 0.284 5 I C 0.399 176.556 176.117 0.066 0.000 1.153 5 I CA -0.187 61.182 61.300 0.115 0.000 1.426 5 I CB 1.389 39.480 38.000 0.152 0.000 1.381 5 I HN 0.248 nan 8.210 nan 0.000 0.571 6 V N 2.742 122.692 119.914 0.059 0.000 2.888 6 V HA 0.604 4.723 4.120 -0.000 0.000 0.309 6 V C -0.524 175.600 176.094 0.050 0.000 1.114 6 V CA -0.942 61.384 62.300 0.043 0.000 0.940 6 V CB 1.762 33.605 31.823 0.032 0.000 1.021 6 V HN 0.697 nan 8.190 nan 0.000 0.426 7 N N 1.806 120.531 118.700 0.042 0.000 2.524 7 N HA 0.458 5.198 4.740 -0.000 0.000 0.283 7 N C -0.630 174.898 175.510 0.029 0.000 1.142 7 N CA -0.286 52.786 53.050 0.037 0.000 0.984 7 N CB 1.877 40.378 38.487 0.023 0.000 1.155 7 N HN 0.692 nan 8.380 nan 0.000 0.467 8 V N 5.122 125.038 119.914 0.004 0.000 2.461 8 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 8 V C -1.699 174.378 176.094 -0.028 0.000 1.047 8 V CA -1.171 61.115 62.300 -0.023 0.000 0.955 8 V CB 0.993 32.711 31.823 -0.175 0.000 0.988 8 V HN 0.683 nan 8.190 nan 0.000 0.471 9 P HA 0.077 nan 4.420 nan 0.000 0.275 9 P C 0.189 177.515 177.300 0.043 0.000 1.228 9 P CA -0.199 62.917 63.100 0.027 0.000 0.786 9 P CB 0.415 32.141 31.700 0.043 0.000 0.927 10 N N 1.584 120.311 118.700 0.044 0.000 2.746 10 N HA -0.117 4.623 4.740 -0.000 0.000 0.250 10 N C -1.608 173.948 175.510 0.076 0.000 1.055 10 N CA -0.267 52.830 53.050 0.078 0.000 0.699 10 N CB -0.744 37.814 38.487 0.118 0.000 0.919 10 N HN 0.236 nan 8.380 nan 0.000 0.548 11 P HA -0.083 nan 4.420 nan 0.000 0.223 11 P C 0.957 178.260 177.300 0.005 0.000 1.144 11 P CA 0.884 63.902 63.100 -0.136 0.000 0.783 11 P CB 0.069 31.719 31.700 -0.084 0.000 0.771 12 N N -1.213 117.574 118.700 0.145 0.000 2.280 12 N HA -0.006 4.733 4.740 -0.000 0.000 0.192 12 N C 0.408 176.099 175.510 0.303 0.000 1.109 12 N CA -0.004 53.187 53.050 0.235 0.000 0.855 12 N CB -0.415 38.172 38.487 0.167 0.000 0.974 12 N HN 0.146 nan 8.380 nan 0.000 0.482 13 N N 1.080 120.007 118.700 0.379 0.000 2.345 13 N HA -0.092 4.648 4.740 -0.000 0.000 0.243 13 N C 1.294 176.872 175.510 0.112 0.000 1.246 13 N CA 0.713 53.905 53.050 0.237 0.000 0.863 13 N CB 0.971 39.577 38.487 0.198 0.000 1.096 13 N HN 0.184 nan 8.380 nan 0.000 0.446 14 T N 1.589 116.141 114.554 -0.004 0.000 2.751 14 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 14 T C 1.625 176.213 174.700 -0.187 0.000 1.045 14 T CA 1.822 63.880 62.100 -0.071 0.000 1.142 14 T CB -0.241 68.588 68.868 -0.064 0.000 0.851 14 T HN 0.732 nan 8.240 nan 0.000 0.474 15 K N 1.030 121.209 120.400 -0.369 0.000 2.063 15 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 15 K C 1.995 178.292 176.600 -0.504 0.000 1.048 15 K CA 1.608 57.593 56.287 -0.504 0.000 0.928 15 K CB -0.792 31.277 32.500 -0.719 0.000 0.713 15 K HN 0.492 nan 8.250 nan 0.000 0.442 16 F N 1.845 121.718 119.950 -0.129 0.000 2.187 16 F HA -0.018 4.509 4.527 -0.000 0.000 0.295 16 F C 2.964 178.685 175.800 -0.132 0.000 1.091 16 F CA 0.459 58.373 58.000 -0.144 0.000 1.308 16 F CB -0.379 38.576 39.000 -0.075 0.000 1.030 16 F HN 0.000 nan 8.300 nan 0.000 0.487 17 Q N 0.761 120.591 119.800 0.050 0.000 2.181 17 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 17 Q C 1.503 177.275 176.000 -0.380 0.000 0.980 17 Q CA 1.622 57.323 55.803 -0.170 0.000 0.862 17 Q CB -0.042 28.684 28.738 -0.019 0.000 0.905 17 Q HN 0.369 nan 8.270 nan 0.000 0.429 18 E N -0.415 119.660 120.200 -0.208 0.000 2.400 18 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 18 E C 1.505 178.051 176.600 -0.091 0.000 1.012 18 E CA -0.083 56.214 56.400 -0.171 0.000 0.875 18 E CB 0.024 29.643 29.700 -0.135 0.000 0.859 18 E HN 0.119 nan 8.360 nan 0.000 0.498 19 L N 0.508 121.686 121.223 -0.076 0.000 2.017 19 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 19 L C 2.023 178.952 176.870 0.098 0.000 1.073 19 L CA 2.009 56.865 54.840 0.027 0.000 0.745 19 L CB -0.861 41.181 42.059 -0.027 0.000 0.894 19 L HN 0.142 nan 8.230 nan 0.000 0.432 20 A N -0.891 121.923 122.820 -0.010 0.000 1.865 20 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 20 A C 2.397 179.915 177.584 -0.111 0.000 1.191 20 A CA 1.873 53.892 52.037 -0.030 0.000 0.623 20 A CB -0.586 18.333 19.000 -0.134 0.000 0.826 20 A HN 0.364 nan 8.150 nan 0.000 0.444 21 R N -1.263 119.077 120.500 -0.266 0.000 2.103 21 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 21 R C 1.796 178.071 176.300 -0.041 0.000 1.142 21 R CA 1.801 57.788 56.100 -0.188 0.000 0.960 21 R CB -0.935 29.250 30.300 -0.190 0.000 0.858 21 R HN 0.632 nan 8.270 nan 0.000 0.439 22 F N 0.407 120.280 119.950 -0.128 0.000 2.075 22 F HA -0.080 4.447 4.527 0.000 0.000 0.297 22 F C 1.991 177.728 175.800 -0.105 0.000 1.113 22 F CA 1.428 59.365 58.000 -0.105 0.000 1.218 22 F CB -0.937 38.006 39.000 -0.095 0.000 0.984 22 F HN 0.045 nan 8.300 nan 0.000 0.472 23 A N 1.276 123.837 122.820 -0.431 0.000 1.908 23 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 23 A C 2.347 179.537 177.584 -0.656 0.000 1.181 23 A CA 1.879 53.596 52.037 -0.535 0.000 0.627 23 A CB -1.171 17.816 19.000 -0.021 0.000 0.818 23 A HN 0.461 nan 8.150 nan 0.000 0.445 24 I N 0.820 121.174 120.570 -0.361 0.000 2.127 24 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 24 I C 2.823 178.750 176.117 -0.317 0.000 1.075 24 I CA 2.213 63.312 61.300 -0.335 0.000 1.334 24 I CB -1.292 36.695 38.000 -0.021 0.000 1.040 24 I HN 0.705 nan 8.210 nan 0.000 0.405 25 Q N -0.160 119.510 119.800 -0.218 0.000 2.436 25 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 25 Q C 1.424 177.294 176.000 -0.217 0.000 0.965 25 Q CA 1.522 57.232 55.803 -0.154 0.000 0.910 25 Q CB -0.443 28.257 28.738 -0.063 0.000 0.980 25 Q HN 0.512 nan 8.270 nan 0.000 0.491 26 D N 0.433 120.600 120.400 -0.389 0.000 2.091 26 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 26 D C 1.725 177.833 176.300 -0.320 0.000 0.980 26 D CA 0.986 54.740 54.000 -0.409 0.000 0.831 26 D CB -0.172 40.206 40.800 -0.703 0.000 0.987 26 D HN 0.340 nan 8.370 nan 0.000 0.460 27 Y N 0.821 120.733 120.300 -0.648 0.000 2.200 27 Y HA -0.140 4.409 4.550 -0.001 0.000 0.290 27 Y C 1.963 177.666 175.900 -0.328 0.000 1.137 27 Y CA 1.448 59.212 58.100 -0.560 0.000 1.163 27 Y CB -0.331 37.512 38.460 -1.029 0.000 0.988 27 Y HN -0.029 nan 8.280 nan 0.000 0.518 28 N N 0.701 119.301 118.700 -0.166 0.000 2.036 28 N HA -0.202 4.538 4.740 -0.000 0.000 0.195 28 N C 1.705 177.123 175.510 -0.153 0.000 1.037 28 N CA 2.007 54.981 53.050 -0.127 0.000 0.855 28 N CB -0.359 38.096 38.487 -0.054 0.000 1.033 28 N HN 0.409 nan 8.380 nan 0.000 0.423 29 K N 0.981 121.297 120.400 -0.139 0.000 2.063 29 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 29 K C 2.009 178.525 176.600 -0.140 0.000 1.048 29 K CA 1.044 57.262 56.287 -0.115 0.000 0.928 29 K CB -0.097 32.348 32.500 -0.092 0.000 0.713 29 K HN 0.180 nan 8.250 nan 0.000 0.442 30 K N 0.738 121.028 120.400 -0.183 0.000 2.000 30 K HA -0.204 4.116 4.320 -0.000 0.000 0.218 30 K C 0.755 177.232 176.600 -0.204 0.000 1.053 30 K CA 1.634 57.810 56.287 -0.185 0.000 0.946 30 K CB -0.002 32.370 32.500 -0.215 0.000 0.723 30 K HN 0.018 nan 8.250 nan 0.000 0.446 31 Q N 0.618 120.227 119.800 -0.319 0.000 2.628 31 Q HA 0.100 4.440 4.340 -0.000 0.000 0.397 31 Q C -1.355 174.509 176.000 -0.227 0.000 0.916 31 Q CA -0.224 55.411 55.803 -0.279 0.000 1.071 31 Q CB 0.458 28.966 28.738 -0.382 0.000 1.367 31 Q HN 0.315 nan 8.270 nan 0.000 0.404 32 N N -0.243 118.364 118.700 -0.156 0.000 2.922 32 N HA -0.277 4.463 4.740 -0.000 0.000 0.287 32 N C -0.266 175.206 175.510 -0.063 0.000 1.009 32 N CA 0.722 53.714 53.050 -0.097 0.000 0.867 32 N CB -0.415 38.031 38.487 -0.068 0.000 0.930 32 N HN 0.371 nan 8.380 nan 0.000 0.604 33 A N 0.425 123.207 122.820 -0.064 0.000 2.336 33 A HA 0.299 4.619 4.320 -0.000 0.000 0.291 33 A C 0.466 178.122 177.584 0.120 0.000 1.266 33 A CA -0.412 51.638 52.037 0.022 0.000 0.891 33 A CB 0.573 19.585 19.000 0.020 0.000 1.366 33 A HN 0.735 nan 8.150 nan 0.000 0.507 34 H N -0.447 118.648 119.070 0.042 0.000 2.674 34 H HA 0.410 4.966 4.556 -0.000 0.000 0.235 34 H C -1.287 174.092 175.328 0.085 0.000 1.330 34 H CA -0.362 55.716 56.048 0.050 0.000 1.052 34 H CB 0.025 29.812 29.762 0.043 0.000 1.954 34 H HN 0.406 nan 8.280 nan 0.000 0.566 35 L N 1.975 123.243 121.223 0.075 0.000 2.331 35 L HA 0.208 4.548 4.340 -0.000 0.000 0.278 35 L C -0.045 176.842 176.870 0.028 0.000 1.106 35 L CA 0.096 54.979 54.840 0.071 0.000 0.824 35 L CB 0.998 43.150 42.059 0.154 0.000 1.142 35 L HN 0.292 nan 8.230 nan 0.000 0.443 36 E N 3.729 123.943 120.200 0.024 0.000 2.283 36 E HA 0.175 4.525 4.350 -0.000 0.000 0.258 36 E C -0.850 175.834 176.600 0.139 0.000 0.893 36 E CA -0.733 55.705 56.400 0.062 0.000 0.798 36 E CB 1.820 31.504 29.700 -0.026 0.000 1.242 36 E HN 0.293 nan 8.360 nan 0.000 0.414 37 F N 3.182 123.155 119.950 0.038 0.000 2.623 37 F HA -0.187 4.340 4.527 0.000 0.000 0.381 37 F C 0.662 176.488 175.800 0.043 0.000 1.081 37 F CA 0.729 58.764 58.000 0.058 0.000 1.293 37 F CB 0.562 39.597 39.000 0.058 0.000 1.006 37 F HN 0.240 nan 8.300 nan 0.000 0.578 38 V N 3.296 122.851 119.914 -0.598 0.000 2.840 38 V HA 0.169 4.289 4.120 -0.000 0.000 0.234 38 V C -0.128 175.461 176.094 -0.842 0.000 1.159 38 V CA 1.042 63.057 62.300 -0.475 0.000 1.194 38 V CB 0.096 31.765 31.823 -0.257 0.000 0.971 38 V HN 0.862 nan 8.190 nan 0.000 0.494 39 E N -0.296 119.259 120.200 -1.077 0.000 2.447 39 E HA 0.387 4.737 4.350 -0.000 0.000 0.279 39 E C -1.619 174.705 176.600 -0.460 0.000 1.053 39 E CA -0.897 55.011 56.400 -0.820 0.000 0.840 39 E CB 1.313 30.855 29.700 -0.263 0.000 1.409 39 E HN 0.296 nan 8.360 nan 0.000 0.461 40 N N 0.088 118.822 118.700 0.057 0.000 2.399 40 N HA 0.359 5.099 4.740 -0.000 0.000 0.295 40 N C -0.627 174.914 175.510 0.052 0.000 1.048 40 N CA -0.548 52.601 53.050 0.164 0.000 0.886 40 N CB 1.586 40.224 38.487 0.252 0.000 1.185 40 N HN 0.346 nan 8.380 nan 0.000 0.487 41 L N 1.362 122.598 121.223 0.021 0.000 2.817 41 L HA 0.367 4.707 4.340 -0.000 0.000 0.248 41 L C -0.472 176.396 176.870 -0.003 0.000 1.133 41 L CA 0.419 55.259 54.840 -0.000 0.000 0.935 41 L CB -0.208 41.839 42.059 -0.019 0.000 1.266 41 L HN 0.592 nan 8.230 nan 0.000 0.535 42 N N -0.872 117.832 118.700 0.006 0.000 2.331 42 N HA 0.467 5.207 4.740 -0.000 0.000 0.280 42 N C -1.939 173.573 175.510 0.003 0.000 1.155 42 N CA -0.157 52.892 53.050 -0.002 0.000 0.822 42 N CB 2.952 41.443 38.487 0.006 0.000 1.619 42 N HN -0.245 nan 8.380 nan 0.000 0.476 43 V N 2.921 122.822 119.914 -0.021 0.000 2.739 43 V HA 0.408 4.528 4.120 -0.000 0.000 0.293 43 V C -1.582 174.545 176.094 0.054 0.000 1.199 43 V CA -0.699 61.610 62.300 0.016 0.000 0.931 43 V CB 1.430 33.163 31.823 -0.151 0.000 1.052 43 V HN 0.552 nan 8.190 nan 0.000 0.441 44 K N 4.551 125.055 120.400 0.173 0.000 2.123 44 K HA 0.565 4.885 4.320 -0.000 0.000 0.259 44 K C -0.528 176.155 176.600 0.137 0.000 0.960 44 K CA -0.418 55.981 56.287 0.185 0.000 0.872 44 K CB 2.419 35.094 32.500 0.292 0.000 1.079 44 K HN 0.860 nan 8.250 nan 0.000 0.440 45 E N 1.939 122.144 120.200 0.008 0.000 2.187 45 E HA 0.147 4.497 4.350 -0.000 0.000 0.268 45 E C -1.304 175.185 176.600 -0.185 0.000 0.896 45 E CA -0.480 55.761 56.400 -0.266 0.000 0.766 45 E CB 1.504 31.122 29.700 -0.138 0.000 1.142 45 E HN 0.470 nan 8.360 nan 0.000 0.408 46 Q N 3.454 123.069 119.800 -0.309 0.000 2.347 46 Q HA 0.381 4.720 4.340 -0.000 0.000 0.271 46 Q C -1.794 174.125 176.000 -0.135 0.000 1.064 46 Q CA -0.876 54.843 55.803 -0.140 0.000 0.800 46 Q CB 2.203 30.906 28.738 -0.058 0.000 1.304 46 Q HN 0.437 nan 8.270 nan 0.000 0.438 47 V N 5.993 125.879 119.914 -0.048 0.000 2.372 47 V HA 0.247 4.367 4.120 -0.000 0.000 0.261 47 V C -0.311 175.805 176.094 0.037 0.000 1.055 47 V CA 0.181 62.477 62.300 -0.006 0.000 0.930 47 V CB 0.481 32.306 31.823 0.003 0.000 1.031 47 V HN 0.875 nan 8.190 nan 0.000 0.479 48 V N 6.286 126.252 119.914 0.086 0.000 3.114 48 V HA 0.401 4.521 4.120 -0.000 0.000 0.202 48 V C 1.689 177.901 176.094 0.196 0.000 1.211 48 V CA 0.979 63.349 62.300 0.117 0.000 1.339 48 V CB 0.007 31.889 31.823 0.098 0.000 1.128 48 V HN 0.898 nan 8.190 nan 0.000 0.502 49 A N -1.338 121.724 122.820 0.403 0.000 2.631 49 A HA 0.731 5.050 4.320 -0.000 0.000 0.294 49 A C 0.491 178.320 177.584 0.408 0.000 1.156 49 A CA 0.742 53.018 52.037 0.398 0.000 0.963 49 A CB 0.081 19.363 19.000 0.470 0.000 1.202 49 A HN 0.869 nan 8.150 nan 0.000 0.523 50 G N -0.372 108.640 108.800 0.354 0.000 3.019 50 G HA2 0.364 4.324 3.960 -0.000 0.000 0.125 50 G HA3 0.364 4.324 3.960 -0.000 0.000 0.125 50 G C -1.489 173.518 174.900 0.179 0.000 1.193 50 G CA -0.128 45.092 45.100 0.199 0.000 1.432 50 G HN 0.163 nan 8.290 nan 0.000 0.687 51 I N 1.124 121.795 120.570 0.169 0.000 2.512 51 I HA 0.465 4.635 4.170 -0.000 0.000 0.287 51 I C -0.894 175.270 176.117 0.078 0.000 1.069 51 I CA -0.414 60.908 61.300 0.037 0.000 1.056 51 I CB 1.639 39.580 38.000 -0.097 0.000 1.229 51 I HN 0.457 nan 8.210 nan 0.000 0.429 52 M N 6.925 126.486 119.600 -0.065 0.000 2.120 52 M HA 0.323 4.802 4.480 -0.000 0.000 0.354 52 M C -1.417 174.560 176.300 -0.539 0.000 1.287 52 M CA 0.043 55.232 55.300 -0.185 0.000 1.103 52 M CB 0.285 32.691 32.600 -0.324 0.000 1.623 52 M HN 0.236 nan 8.290 nan 0.000 0.471 53 Y N 4.823 125.026 120.300 -0.162 0.000 2.335 53 Y HA 0.317 4.866 4.550 -0.001 0.000 0.339 53 Y C -1.131 174.732 175.900 -0.061 0.000 0.987 53 Y CA 0.005 58.045 58.100 -0.100 0.000 1.140 53 Y CB 0.731 39.248 38.460 0.094 0.000 1.173 53 Y HN 0.541 nan 8.280 nan 0.000 0.486 54 Y N 5.411 125.851 120.300 0.234 0.000 2.700 54 Y HA 0.442 4.992 4.550 0.000 0.000 0.333 54 Y C -0.345 175.632 175.900 0.129 0.000 1.036 54 Y CA -0.656 57.528 58.100 0.140 0.000 1.287 54 Y CB 0.227 38.731 38.460 0.073 0.000 1.132 54 Y HN 0.347 nan 8.280 nan 0.000 0.510 55 I N 2.560 123.288 120.570 0.262 0.000 2.412 55 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 55 I C -0.253 175.929 176.117 0.109 0.000 0.987 55 I CA -0.553 60.849 61.300 0.170 0.000 1.180 55 I CB 1.822 39.928 38.000 0.176 0.000 1.340 55 I HN 0.363 nan 8.210 nan 0.000 0.455 56 T N 7.057 121.655 114.554 0.073 0.000 2.809 56 T HA 0.625 4.974 4.350 -0.000 0.000 0.296 56 T C -0.439 174.293 174.700 0.053 0.000 1.015 56 T CA -0.586 61.533 62.100 0.032 0.000 0.954 56 T CB 0.753 69.621 68.868 0.000 0.000 0.950 56 T HN 0.416 nan 8.240 nan 0.000 0.450 57 L N 0.430 121.696 121.223 0.072 0.000 2.333 57 L HA 1.042 5.382 4.340 -0.000 0.000 0.269 57 L C -0.414 176.484 176.870 0.047 0.000 1.010 57 L CA -1.325 53.586 54.840 0.118 0.000 0.818 57 L CB 1.493 43.724 42.059 0.287 0.000 1.306 57 L HN 0.550 nan 8.230 nan 0.000 0.430 58 A N 1.940 124.737 122.820 -0.039 0.000 2.399 58 A HA 0.891 5.211 4.320 -0.000 0.000 0.327 58 A C 0.056 177.575 177.584 -0.109 0.000 1.367 58 A CA -0.029 51.964 52.037 -0.074 0.000 0.842 58 A CB 0.168 19.099 19.000 -0.115 0.000 1.142 58 A HN 1.177 nan 8.150 nan 0.000 0.495 59 A N 1.387 124.251 122.820 0.074 0.000 2.242 59 A HA 0.860 5.180 4.320 -0.000 0.000 0.304 59 A C 0.314 177.963 177.584 0.109 0.000 1.100 59 A CA -0.368 51.762 52.037 0.154 0.000 0.860 59 A CB 0.866 20.098 19.000 0.387 0.000 1.168 59 A HN 0.818 nan 8.150 nan 0.000 0.503 60 T N 0.032 114.648 114.554 0.103 0.000 2.840 60 T HA 0.393 4.742 4.350 -0.000 0.000 0.287 60 T C -1.075 173.669 174.700 0.073 0.000 0.991 60 T CA -0.366 61.770 62.100 0.059 0.000 0.964 60 T CB 0.422 69.290 68.868 0.001 0.000 0.954 60 T HN 0.690 nan 8.240 nan 0.000 0.438 61 D N 5.266 125.729 120.400 0.106 0.000 2.346 61 D HA 0.251 4.890 4.640 -0.000 0.000 0.260 61 D C 0.629 176.969 176.300 0.067 0.000 1.252 61 D CA 0.584 54.658 54.000 0.123 0.000 0.895 61 D CB 0.348 41.232 40.800 0.140 0.000 1.097 61 D HN 0.636 nan 8.370 nan 0.000 0.489 62 D N 3.098 123.526 120.400 0.046 0.000 4.454 62 D HA -0.291 4.349 4.640 -0.000 0.000 0.140 62 D C 0.022 176.216 176.300 -0.176 0.000 0.720 62 D CA 1.479 55.499 54.000 0.034 0.000 1.158 62 D CB -1.231 39.687 40.800 0.196 0.000 0.598 62 D HN 0.547 nan 8.370 nan 0.000 0.553 63 A N 0.410 123.219 122.820 -0.018 0.000 2.897 63 A HA 0.652 4.971 4.320 -0.000 0.000 0.230 63 A C 0.729 178.321 177.584 0.013 0.000 0.896 63 A CA 1.062 53.086 52.037 -0.022 0.000 1.114 63 A CB 0.760 19.773 19.000 0.021 0.000 1.230 63 A HN 0.812 nan 8.150 nan 0.000 0.481 64 G N 0.049 108.858 108.800 0.015 0.000 3.355 64 G HA2 0.166 4.126 3.960 -0.000 0.000 0.198 64 G HA3 0.166 4.126 3.960 -0.000 0.000 0.198 64 G C 0.097 175.003 174.900 0.011 0.000 1.540 64 G CA -0.186 44.923 45.100 0.016 0.000 0.796 64 G HN 0.309 nan 8.290 nan 0.000 0.900 65 K N 1.804 122.215 120.400 0.019 0.000 2.266 65 K HA 0.429 4.749 4.320 -0.000 0.000 0.274 65 K C -0.937 175.664 176.600 0.002 0.000 1.090 65 K CA -0.590 55.703 56.287 0.009 0.000 0.925 65 K CB 2.250 34.761 32.500 0.018 0.000 1.225 65 K HN 0.135 nan 8.250 nan 0.000 0.458 66 K N 3.161 123.551 120.400 -0.017 0.000 2.171 66 K HA 0.068 4.388 4.320 -0.000 0.000 0.274 66 K C -0.752 175.810 176.600 -0.064 0.000 1.110 66 K CA -0.236 56.032 56.287 -0.032 0.000 0.952 66 K CB 0.241 32.717 32.500 -0.041 0.000 1.309 66 K HN 0.229 nan 8.250 nan 0.000 0.414 67 K N 3.106 123.463 120.400 -0.071 0.000 2.234 67 K HA 0.317 4.636 4.320 -0.000 0.000 0.282 67 K C -0.241 176.185 176.600 -0.290 0.000 1.039 67 K CA -0.265 55.901 56.287 -0.202 0.000 0.928 67 K CB 0.823 33.174 32.500 -0.248 0.000 1.039 67 K HN 0.424 nan 8.250 nan 0.000 0.470 68 I N 3.612 123.954 120.570 -0.380 0.000 2.440 68 I HA 0.250 4.420 4.170 -0.000 0.000 0.294 68 I C -0.656 175.077 176.117 -0.641 0.000 0.995 68 I CA -0.591 60.506 61.300 -0.338 0.000 1.306 68 I CB 0.599 38.468 38.000 -0.217 0.000 1.407 68 I HN 0.445 nan 8.210 nan 0.000 0.501 69 Y N 3.740 123.908 120.300 -0.220 0.000 2.504 69 Y HA 0.416 4.966 4.550 -0.000 0.000 0.344 69 Y C -0.530 175.156 175.900 -0.356 0.000 1.023 69 Y CA -1.047 56.798 58.100 -0.425 0.000 1.020 69 Y CB 1.775 39.760 38.460 -0.791 0.000 1.282 69 Y HN 0.333 nan 8.280 nan 0.000 0.454 70 K N 2.232 122.510 120.400 -0.203 0.000 2.213 70 K HA 0.882 5.202 4.320 -0.000 0.000 0.270 70 K C -0.906 175.590 176.600 -0.174 0.000 1.002 70 K CA -0.693 55.515 56.287 -0.132 0.000 0.868 70 K CB 1.643 34.088 32.500 -0.092 0.000 1.093 70 K HN 0.689 nan 8.250 nan 0.000 0.454 71 A N 3.201 125.998 122.820 -0.039 0.000 2.498 71 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 71 A C -1.282 176.419 177.584 0.195 0.000 1.075 71 A CA -0.895 51.181 52.037 0.065 0.000 0.714 71 A CB 1.256 20.344 19.000 0.146 0.000 1.299 71 A HN 0.661 nan 8.150 nan 0.000 0.407 72 K N 1.148 121.681 120.400 0.221 0.000 2.426 72 K HA 0.691 5.011 4.320 -0.000 0.000 0.254 72 K C -1.554 175.188 176.600 0.238 0.000 0.936 72 K CA -0.061 56.380 56.287 0.257 0.000 0.801 72 K CB 1.970 34.628 32.500 0.264 0.000 1.139 72 K HN 0.609 nan 8.250 nan 0.000 0.424 73 I N 1.596 122.327 120.570 0.269 0.000 2.499 73 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 73 I C -1.057 175.311 176.117 0.418 0.000 1.048 73 I CA -0.912 60.590 61.300 0.337 0.000 1.062 73 I CB 1.393 39.609 38.000 0.360 0.000 1.238 73 I HN 0.552 nan 8.210 nan 0.000 0.426 74 W N 7.771 129.205 121.300 0.223 0.000 2.437 74 W HA 0.512 5.173 4.660 0.000 0.000 0.312 74 W C -0.963 175.735 176.519 0.299 0.000 1.242 74 W CA -0.696 56.788 57.345 0.232 0.000 1.340 74 W CB 0.851 30.474 29.460 0.272 0.000 1.327 74 W HN 0.132 nan 8.180 nan 0.000 0.476 75 V N 7.523 127.617 119.914 0.301 0.000 2.350 75 V HA 0.287 4.407 4.120 -0.000 0.000 0.285 75 V C -0.116 175.952 176.094 -0.043 0.000 1.014 75 V CA -1.124 61.268 62.300 0.153 0.000 0.831 75 V CB 1.138 33.138 31.823 0.296 0.000 1.000 75 V HN 0.274 nan 8.190 nan 0.000 0.433 76 K N 4.377 124.633 120.400 -0.240 0.000 2.432 76 K HA 0.243 4.562 4.320 -0.000 0.000 0.226 76 K C 1.027 177.385 176.600 -0.403 0.000 1.057 76 K CA -0.392 55.624 56.287 -0.450 0.000 1.034 76 K CB 1.024 32.925 32.500 -0.998 0.000 1.561 76 K HN 0.746 nan 8.250 nan 0.000 0.492 77 E N 3.003 123.156 120.200 -0.079 0.000 2.110 77 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 77 E C 1.161 177.749 176.600 -0.021 0.000 0.988 77 E CA 1.030 57.416 56.400 -0.024 0.000 0.804 77 E CB -0.257 29.487 29.700 0.074 0.000 0.745 77 E HN 0.727 nan 8.360 nan 0.000 0.458 78 W N 1.585 122.847 121.300 -0.065 0.000 2.747 78 W HA 0.099 4.758 4.660 -0.002 0.000 0.244 78 W C 0.181 176.654 176.519 -0.076 0.000 1.270 78 W CA 0.587 57.893 57.345 -0.066 0.000 1.333 78 W CB -0.519 28.899 29.460 -0.070 0.000 1.139 78 W HN 0.108 nan 8.180 nan 0.000 0.662 79 E N 0.027 119.902 120.200 -0.542 0.000 2.676 79 E HA -0.054 4.296 4.350 -0.000 0.000 0.225 79 E C 0.219 176.661 176.600 -0.264 0.000 0.944 79 E CA 0.507 56.602 56.400 -0.509 0.000 1.156 79 E CB 0.138 29.315 29.700 -0.871 0.000 1.117 79 E HN 0.053 nan 8.360 nan 0.000 0.523 80 D N 0.001 120.283 120.400 -0.197 0.000 3.046 80 D HA -0.259 4.381 4.640 -0.000 0.000 0.210 80 D C -0.545 175.673 176.300 -0.136 0.000 1.124 80 D CA 0.542 54.455 54.000 -0.144 0.000 0.986 80 D CB -1.644 39.081 40.800 -0.126 0.000 1.118 80 D HN 0.292 nan 8.370 nan 0.000 0.416 81 F N 1.221 120.970 119.950 -0.335 0.000 2.445 81 F HA 0.451 4.978 4.527 0.000 0.000 0.359 81 F C 0.107 175.748 175.800 -0.265 0.000 1.101 81 F CA -0.114 57.699 58.000 -0.313 0.000 1.177 81 F CB 0.467 39.236 39.000 -0.385 0.000 1.110 81 F HN -0.181 nan 8.300 nan 0.000 0.522 82 K N 6.424 126.597 120.400 -0.379 0.000 2.426 82 K HA 0.341 4.661 4.320 -0.000 0.000 0.254 82 K C -1.262 175.209 176.600 -0.215 0.000 0.936 82 K CA -1.003 55.152 56.287 -0.220 0.000 0.801 82 K CB 2.140 34.361 32.500 -0.465 0.000 1.139 82 K HN 0.498 nan 8.250 nan 0.000 0.424 83 K N 2.921 123.406 120.400 0.142 0.000 2.507 83 K HA 0.276 4.596 4.320 -0.000 0.000 0.252 83 K C -1.051 175.742 176.600 0.322 0.000 0.943 83 K CA -0.669 55.735 56.287 0.194 0.000 0.808 83 K CB 1.571 34.195 32.500 0.206 0.000 1.142 83 K HN 0.325 nan 8.250 nan 0.000 0.426 84 V N 4.966 125.006 119.914 0.210 0.000 2.470 84 V HA 0.040 4.160 4.120 -0.000 0.000 0.276 84 V C 1.084 177.254 176.094 0.127 0.000 1.040 84 V CA -0.263 62.107 62.300 0.116 0.000 1.008 84 V CB 1.140 32.907 31.823 -0.093 0.000 0.990 84 V HN 0.687 nan 8.190 nan 0.000 0.477 85 V N 3.321 123.327 119.914 0.153 0.000 2.949 85 V HA 0.196 4.316 4.120 -0.000 0.000 0.245 85 V C 0.727 176.888 176.094 0.112 0.000 1.086 85 V CA 0.912 63.283 62.300 0.118 0.000 1.097 85 V CB 0.054 31.939 31.823 0.103 0.000 0.762 85 V HN 0.974 nan 8.190 nan 0.000 0.470 86 E N -0.864 119.421 120.200 0.141 0.000 2.388 86 E HA 0.301 4.651 4.350 -0.000 0.000 0.289 86 E C -2.136 174.578 176.600 0.190 0.000 0.944 86 E CA -0.551 55.935 56.400 0.144 0.000 0.792 86 E CB 2.106 31.871 29.700 0.108 0.000 1.239 86 E HN 0.079 nan 8.360 nan 0.000 0.412 87 F N 4.449 124.397 119.950 -0.003 0.000 2.691 87 F HA 0.430 4.957 4.527 -0.000 0.000 0.371 87 F C -0.797 174.957 175.800 -0.077 0.000 1.159 87 F CA -0.507 57.440 58.000 -0.088 0.000 1.174 87 F CB 0.637 39.513 39.000 -0.207 0.000 1.419 87 F HN 0.206 nan 8.300 nan 0.000 0.514 88 K N 4.586 124.888 120.400 -0.164 0.000 2.174 88 K HA 0.449 4.768 4.320 -0.000 0.000 0.275 88 K C -0.910 175.648 176.600 -0.071 0.000 1.015 88 K CA -0.775 55.467 56.287 -0.074 0.000 0.933 88 K CB 1.219 33.683 32.500 -0.060 0.000 1.025 88 K HN 0.420 nan 8.250 nan 0.000 0.463 89 L N 4.002 125.232 121.223 0.012 0.000 2.325 89 L HA 0.100 4.439 4.340 -0.000 0.000 0.284 89 L C 0.080 176.835 176.870 -0.191 0.000 1.089 89 L CA 0.302 55.075 54.840 -0.112 0.000 0.836 89 L CB 0.227 42.306 42.059 0.032 0.000 1.184 89 L HN 0.445 nan 8.230 nan 0.000 0.444 90 V N 0.000 119.727 119.914 -0.312 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.170 62.300 -0.217 0.000 1.235 90 V CB 0.000 31.725 31.823 -0.164 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556