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 1n5v_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEVNDPRVGF VAVVTFPVDG PATQHKLVEL ATGGVQEWIR EVPGFLSATY DATA SEQUENCE HASTDGTAVV NYAQWESEQA YRVNFGADPR SAELREALSS LPGLMGPPKA DATA SEQUENCE VFMTPRGAIL PS 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 0.000 177.562 177.584 -0.036 0.000 1.274 2 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 3 E N 0.226 120.411 120.200 -0.025 0.000 2.467 3 E HA 0.104 4.454 4.350 -0.000 0.000 0.264 3 E C 1.673 178.275 176.600 0.003 0.000 1.020 3 E CA 0.835 57.227 56.400 -0.013 0.000 0.945 3 E CB 0.892 30.585 29.700 -0.012 0.000 0.942 3 E HN 1.061 nan 8.360 nan 0.000 0.449 4 V N 0.777 120.696 119.914 0.009 0.000 2.759 4 V HA -0.212 3.907 4.120 -0.000 0.000 0.256 4 V C 1.371 177.486 176.094 0.034 0.000 1.080 4 V CA 1.800 64.121 62.300 0.035 0.000 1.101 4 V CB -0.601 31.214 31.823 -0.013 0.000 0.698 4 V HN 0.557 nan 8.190 nan 0.000 0.477 5 N N -0.217 118.491 118.700 0.013 0.000 2.203 5 N HA 0.029 4.769 4.740 -0.000 0.000 0.207 5 N C 0.189 175.705 175.510 0.010 0.000 1.130 5 N CA -0.050 53.007 53.050 0.011 0.000 0.861 5 N CB -0.231 38.256 38.487 0.001 0.000 1.005 5 N HN 0.527 nan 8.380 nan 0.000 0.507 6 D N 2.335 122.740 120.400 0.008 0.000 2.450 6 D HA 0.103 4.743 4.640 -0.000 0.000 0.247 6 D C -1.462 174.845 176.300 0.011 0.000 1.162 6 D CA -1.651 52.352 54.000 0.004 0.000 0.879 6 D CB 1.578 42.374 40.800 -0.006 0.000 1.163 6 D HN 0.034 nan 8.370 nan 0.000 0.472 7 P HA -0.026 nan 4.420 nan 0.000 0.225 7 P C 1.049 178.363 177.300 0.022 0.000 1.148 7 P CA 0.691 63.802 63.100 0.018 0.000 0.779 7 P CB 0.237 31.946 31.700 0.015 0.000 0.780 8 R N -0.740 119.771 120.500 0.017 0.000 2.235 8 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 8 R C 0.122 176.441 176.300 0.032 0.000 1.059 8 R CA 0.228 56.342 56.100 0.023 0.000 0.997 8 R CB -0.270 30.036 30.300 0.010 0.000 0.884 8 R HN 0.064 nan 8.270 nan 0.000 0.462 9 V N 1.123 121.053 119.914 0.025 0.000 2.390 9 V HA 0.037 4.157 4.120 -0.000 0.000 0.260 9 V C 1.273 177.410 176.094 0.072 0.000 1.043 9 V CA 0.485 62.806 62.300 0.035 0.000 1.047 9 V CB 0.915 32.748 31.823 0.016 0.000 1.066 9 V HN 0.363 nan 8.190 nan 0.000 0.481 10 G N 3.954 112.829 108.800 0.124 0.000 2.921 10 G HA2 0.212 4.172 3.960 -0.000 0.000 0.213 10 G HA3 0.212 4.172 3.960 -0.000 0.000 0.213 10 G C -0.157 174.894 174.900 0.252 0.000 1.143 10 G CA 0.129 45.321 45.100 0.154 0.000 0.764 10 G HN 0.520 nan 8.290 nan 0.000 0.542 11 F N 0.185 120.169 119.950 0.055 0.000 2.635 11 F HA 0.573 5.099 4.527 -0.000 0.000 0.314 11 F C -1.666 174.151 175.800 0.028 0.000 1.119 11 F CA -0.962 57.058 58.000 0.033 0.000 1.000 11 F CB 1.828 40.844 39.000 0.026 0.000 1.278 11 F HN -0.132 nan 8.300 nan 0.000 0.446 12 V N 4.296 123.876 119.914 -0.556 0.000 2.656 12 V HA 0.883 5.003 4.120 -0.000 0.000 0.307 12 V C -0.722 174.977 176.094 -0.658 0.000 1.051 12 V CA -0.587 61.413 62.300 -0.500 0.000 0.893 12 V CB 1.684 33.241 31.823 -0.443 0.000 0.999 12 V HN 1.004 nan 8.190 nan 0.000 0.426 13 A N 4.151 126.733 122.820 -0.396 0.000 2.304 13 A HA 0.832 5.152 4.320 -0.000 0.000 0.314 13 A C -0.941 176.479 177.584 -0.272 0.000 1.187 13 A CA -0.516 51.337 52.037 -0.308 0.000 0.810 13 A CB 1.485 20.448 19.000 -0.061 0.000 1.183 13 A HN 0.681 nan 8.150 nan 0.000 0.487 14 V N 3.801 123.544 119.914 -0.285 0.000 2.334 14 V HA 0.380 4.500 4.120 -0.000 0.000 0.281 14 V C -0.426 175.554 176.094 -0.190 0.000 1.016 14 V CA -0.393 61.809 62.300 -0.163 0.000 0.832 14 V CB 1.230 32.989 31.823 -0.107 0.000 0.999 14 V HN 0.621 nan 8.190 nan 0.000 0.439 15 V N 4.035 123.874 119.914 -0.124 0.000 2.378 15 V HA 0.431 4.551 4.120 -0.000 0.000 0.288 15 V C 0.265 176.284 176.094 -0.125 0.000 1.016 15 V CA -0.326 61.870 62.300 -0.172 0.000 0.840 15 V CB 1.910 33.663 31.823 -0.115 0.000 0.994 15 V HN 0.849 nan 8.190 nan 0.000 0.431 16 T N 6.012 120.449 114.554 -0.196 0.000 2.743 16 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 16 T C -0.618 173.977 174.700 -0.174 0.000 0.972 16 T CA 0.011 62.059 62.100 -0.087 0.000 0.967 16 T CB 0.224 69.054 68.868 -0.063 0.000 0.926 16 T HN 0.307 nan 8.240 nan 0.000 0.459 17 F N 5.656 125.645 119.950 0.064 0.000 2.388 17 F HA 0.373 4.900 4.527 -0.000 0.000 0.358 17 F C -1.931 173.904 175.800 0.059 0.000 1.122 17 F CA -2.834 55.210 58.000 0.073 0.000 1.056 17 F CB 1.475 40.537 39.000 0.104 0.000 1.155 17 F HN 0.282 nan 8.300 nan 0.000 0.461 18 P HA 0.216 nan 4.420 nan 0.000 0.281 18 P C -0.871 176.505 177.300 0.127 0.000 1.286 18 P CA -0.072 63.101 63.100 0.122 0.000 0.772 18 P CB 1.378 33.121 31.700 0.071 0.000 0.862 19 V N 0.776 120.756 119.914 0.109 0.000 3.074 19 V HA 0.490 4.609 4.120 -0.000 0.000 0.314 19 V C 0.865 176.998 176.094 0.065 0.000 1.117 19 V CA -0.856 61.497 62.300 0.090 0.000 1.014 19 V CB 2.072 33.948 31.823 0.089 0.000 1.057 19 V HN 0.409 nan 8.190 nan 0.000 0.438 20 D N 0.098 120.531 120.400 0.055 0.000 2.349 20 D HA 0.435 5.074 4.640 -0.000 0.000 0.224 20 D C 0.622 176.946 176.300 0.040 0.000 1.029 20 D CA 1.065 55.091 54.000 0.043 0.000 0.879 20 D CB 0.530 41.353 40.800 0.038 0.000 0.906 20 D HN 1.504 nan 8.370 nan 0.000 0.528 21 G N -0.300 108.527 108.800 0.045 0.000 2.341 21 G HA2 0.149 4.109 3.960 -0.000 0.000 0.293 21 G HA3 0.149 4.109 3.960 -0.000 0.000 0.293 21 G C -2.566 172.364 174.900 0.049 0.000 1.298 21 G CA -0.519 44.606 45.100 0.042 0.000 0.868 21 G HN -0.225 nan 8.290 nan 0.000 0.540 22 P HA -0.003 nan 4.420 nan 0.000 0.216 22 P C 2.072 179.414 177.300 0.070 0.000 1.150 22 P CA 2.448 65.581 63.100 0.054 0.000 0.837 22 P CB 0.022 31.744 31.700 0.036 0.000 0.786 23 A N -0.676 122.178 122.820 0.057 0.000 1.933 23 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 23 A C 2.199 179.838 177.584 0.091 0.000 1.175 23 A CA 2.256 54.337 52.037 0.073 0.000 0.628 23 A CB -1.818 17.209 19.000 0.046 0.000 0.814 23 A HN 0.188 nan 8.150 nan 0.000 0.444 24 T N -0.190 114.401 114.554 0.063 0.000 2.904 24 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 24 T C 2.004 176.727 174.700 0.039 0.000 1.059 24 T CA 1.388 63.515 62.100 0.045 0.000 1.137 24 T CB -0.197 68.696 68.868 0.041 0.000 0.879 24 T HN 0.596 nan 8.240 nan 0.000 0.467 25 Q N 0.226 120.063 119.800 0.062 0.000 2.061 25 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 25 Q C 2.219 178.248 176.000 0.049 0.000 0.984 25 Q CA 1.983 57.823 55.803 0.062 0.000 0.846 25 Q CB -0.266 28.523 28.738 0.086 0.000 0.902 25 Q HN 0.647 nan 8.270 nan 0.000 0.421 26 H N 0.716 119.785 119.070 -0.003 0.000 2.353 26 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 26 H C 1.653 176.958 175.328 -0.037 0.000 1.090 26 H CA 1.721 57.759 56.048 -0.016 0.000 1.327 26 H CB 0.225 29.981 29.762 -0.010 0.000 1.383 26 H HN 0.017 nan 8.280 nan 0.000 0.508 27 K N -0.452 119.884 120.400 -0.107 0.000 2.147 27 K HA -0.087 4.232 4.320 -0.000 0.000 0.205 27 K C 2.020 178.501 176.600 -0.197 0.000 1.049 27 K CA 1.128 57.316 56.287 -0.166 0.000 0.936 27 K CB -0.070 32.403 32.500 -0.045 0.000 0.722 27 K HN 0.219 nan 8.250 nan 0.000 0.446 28 L N 0.400 121.521 121.223 -0.169 0.000 2.068 28 L HA -0.090 4.250 4.340 -0.000 0.000 0.204 28 L C 1.871 178.553 176.870 -0.313 0.000 1.076 28 L CA 1.393 56.099 54.840 -0.222 0.000 0.753 28 L CB -0.306 41.635 42.059 -0.197 0.000 0.910 28 L HN -0.128 nan 8.230 nan 0.000 0.439 29 V N 0.488 120.236 119.914 -0.278 0.000 2.287 29 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 29 V C 2.642 178.526 176.094 -0.351 0.000 1.053 29 V CA 2.149 64.256 62.300 -0.321 0.000 1.027 29 V CB -0.881 30.842 31.823 -0.166 0.000 0.646 29 V HN 0.689 nan 8.190 nan 0.000 0.447 30 E N 0.029 120.004 120.200 -0.374 0.000 2.085 30 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 30 E C 2.187 178.644 176.600 -0.240 0.000 0.994 30 E CA 1.796 58.006 56.400 -0.317 0.000 0.801 30 E CB -0.208 29.245 29.700 -0.413 0.000 0.743 30 E HN 0.457 nan 8.360 nan 0.000 0.453 31 L N 1.089 122.169 121.223 -0.240 0.000 2.017 31 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 31 L C 2.375 179.111 176.870 -0.223 0.000 1.073 31 L CA 2.411 57.136 54.840 -0.192 0.000 0.745 31 L CB -0.863 41.094 42.059 -0.169 0.000 0.894 31 L HN 0.201 nan 8.230 nan 0.000 0.432 32 A N -1.574 121.029 122.820 -0.361 0.000 2.015 32 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 32 A C 1.902 179.270 177.584 -0.360 0.000 1.163 32 A CA 1.764 53.523 52.037 -0.462 0.000 0.646 32 A CB -1.091 17.262 19.000 -1.078 0.000 0.806 32 A HN 0.615 nan 8.150 nan 0.000 0.448 33 T N -4.246 110.127 114.554 -0.301 0.000 3.243 33 T HA 0.414 4.764 4.350 -0.000 0.000 0.264 33 T C 0.976 175.603 174.700 -0.122 0.000 1.000 33 T CA 0.489 62.481 62.100 -0.181 0.000 0.901 33 T CB 0.420 69.198 68.868 -0.150 0.000 1.083 33 T HN 0.273 nan 8.240 nan 0.000 0.559 34 G N -0.146 108.583 108.800 -0.119 0.000 3.189 34 G HA2 0.496 4.456 3.960 -0.000 0.000 0.225 34 G HA3 0.496 4.456 3.960 -0.000 0.000 0.225 34 G C 1.128 176.001 174.900 -0.045 0.000 1.159 34 G CA -0.084 44.968 45.100 -0.079 0.000 0.763 34 G HN 1.020 nan 8.290 nan 0.000 0.549 35 G N -0.810 107.967 108.800 -0.039 0.000 2.316 35 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.203 35 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.203 35 G C 1.254 176.165 174.900 0.019 0.000 0.999 35 G CA 0.465 45.560 45.100 -0.009 0.000 0.649 35 G HN 0.501 nan 8.290 nan 0.000 0.489 36 V N 1.731 121.652 119.914 0.013 0.000 2.546 36 V HA -0.070 4.050 4.120 -0.000 0.000 0.254 36 V C 1.999 178.163 176.094 0.117 0.000 1.076 36 V CA 3.159 65.498 62.300 0.065 0.000 1.087 36 V CB -0.065 31.783 31.823 0.042 0.000 0.674 36 V HN 0.849 nan 8.190 nan 0.000 0.470 37 Q N -1.838 117.963 119.800 0.002 0.000 2.158 37 Q HA 0.201 4.541 4.340 -0.000 0.000 0.306 37 Q C 1.099 176.902 176.000 -0.329 0.000 0.878 37 Q CA -0.119 55.579 55.803 -0.176 0.000 1.136 37 Q CB 0.438 29.033 28.738 -0.238 0.000 1.253 37 Q HN 0.382 nan 8.270 nan 0.000 0.441 38 E N 1.965 122.111 120.200 -0.091 0.000 2.130 38 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 38 E C 1.366 177.934 176.600 -0.053 0.000 0.998 38 E CA 2.395 58.763 56.400 -0.054 0.000 0.806 38 E CB -0.296 29.426 29.700 0.036 0.000 0.738 38 E HN 0.755 nan 8.360 nan 0.000 0.459 39 W N 0.164 121.453 121.300 -0.019 0.000 2.350 39 W HA -0.143 4.517 4.660 -0.000 0.000 0.289 39 W C 1.831 178.325 176.519 -0.042 0.000 1.215 39 W CA 0.576 57.911 57.345 -0.018 0.000 1.236 39 W CB -1.097 28.357 29.460 -0.009 0.000 1.130 39 W HN 0.109 nan 8.180 nan 0.000 0.541 40 I N 2.050 121.988 120.570 -1.054 0.000 2.394 40 I HA -0.267 3.902 4.170 -0.000 0.000 0.251 40 I C 2.875 178.560 176.117 -0.720 0.000 1.136 40 I CA 1.253 61.849 61.300 -1.173 0.000 1.425 40 I CB -0.143 36.952 38.000 -1.509 0.000 1.079 40 I HN -0.130 nan 8.210 nan 0.000 0.425 41 R N 0.493 120.728 120.500 -0.442 0.000 2.117 41 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 41 R C 1.730 178.043 176.300 0.020 0.000 1.143 41 R CA 1.821 57.853 56.100 -0.113 0.000 0.968 41 R CB -0.416 29.871 30.300 -0.022 0.000 0.863 41 R HN 0.525 nan 8.270 nan 0.000 0.444 42 E N 0.302 120.514 120.200 0.020 0.000 2.442 42 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 42 E C -0.012 176.657 176.600 0.115 0.000 1.030 42 E CA -0.173 56.274 56.400 0.078 0.000 0.869 42 E CB 0.456 30.207 29.700 0.084 0.000 0.857 42 E HN -0.032 nan 8.360 nan 0.000 0.505 43 V N 3.806 123.795 119.914 0.124 0.000 2.617 43 V HA -0.037 4.082 4.120 -0.000 0.000 0.304 43 V C -2.121 174.111 176.094 0.232 0.000 1.040 43 V CA -0.849 61.580 62.300 0.215 0.000 1.149 43 V CB 0.154 32.152 31.823 0.291 0.000 0.914 43 V HN 0.049 nan 8.190 nan 0.000 0.487 44 P HA 0.279 nan 4.420 nan 0.000 0.267 44 P C 0.866 178.341 177.300 0.291 0.000 1.209 44 P CA 1.209 64.429 63.100 0.199 0.000 0.763 44 P CB 0.642 32.435 31.700 0.155 0.000 0.816 45 G N 2.707 111.653 108.800 0.243 0.000 2.254 45 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.225 45 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.225 45 G C -0.049 174.969 174.900 0.196 0.000 1.003 45 G CA -0.473 44.813 45.100 0.309 0.000 0.622 45 G HN 0.537 nan 8.290 nan 0.000 0.507 46 F N 2.444 122.272 119.950 -0.203 0.000 2.467 46 F HA 0.647 5.174 4.527 -0.000 0.000 0.362 46 F C 1.243 176.725 175.800 -0.529 0.000 1.090 46 F CA -0.348 57.124 58.000 -0.879 0.000 1.202 46 F CB 0.496 39.059 39.000 -0.730 0.000 1.113 46 F HN -0.004 nan 8.300 nan 0.000 0.541 47 L N 3.739 124.210 121.223 -1.253 0.000 2.467 47 L HA 0.260 4.600 4.340 -0.000 0.000 0.213 47 L C 0.196 176.385 176.870 -1.134 0.000 1.053 47 L CA 0.558 54.873 54.840 -0.876 0.000 0.847 47 L CB -0.103 41.671 42.059 -0.476 0.000 1.075 47 L HN 0.733 nan 8.230 nan 0.000 0.479 48 S N -1.020 113.758 115.700 -1.536 0.000 2.683 48 S HA 0.665 5.134 4.470 -0.000 0.000 0.278 48 S C -1.338 172.931 174.600 -0.552 0.000 1.059 48 S CA -0.413 57.231 58.200 -0.926 0.000 0.847 48 S CB 1.632 64.595 63.200 -0.395 0.000 1.078 48 S HN 0.097 nan 8.310 nan 0.000 0.456 49 A N 1.458 124.232 122.820 -0.075 0.000 2.411 49 A HA 0.761 5.081 4.320 -0.000 0.000 0.285 49 A C -0.418 177.180 177.584 0.023 0.000 1.129 49 A CA -0.605 51.456 52.037 0.041 0.000 0.736 49 A CB 1.245 20.394 19.000 0.249 0.000 1.186 49 A HN 0.890 nan 8.150 nan 0.000 0.445 50 T N 2.814 117.333 114.554 -0.057 0.000 2.758 50 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 50 T C -1.017 173.545 174.700 -0.230 0.000 0.981 50 T CA 0.196 62.244 62.100 -0.086 0.000 0.965 50 T CB 0.073 68.890 68.868 -0.085 0.000 0.927 50 T HN 0.405 nan 8.240 nan 0.000 0.448 51 Y N 2.562 122.784 120.300 -0.129 0.000 2.320 51 Y HA 0.464 5.014 4.550 -0.000 0.000 0.334 51 Y C 0.619 176.441 175.900 -0.130 0.000 1.055 51 Y CA -0.561 57.520 58.100 -0.033 0.000 1.143 51 Y CB 0.894 39.339 38.460 -0.025 0.000 1.193 51 Y HN 0.685 nan 8.280 nan 0.000 0.477 52 H N 0.500 119.666 119.070 0.160 0.000 2.690 52 H HA 0.719 5.275 4.556 -0.000 0.000 0.368 52 H C -0.850 174.544 175.328 0.110 0.000 1.150 52 H CA -1.072 55.040 56.048 0.105 0.000 1.174 52 H CB 1.562 31.359 29.762 0.057 0.000 1.684 52 H HN 0.724 nan 8.280 nan 0.000 0.538 53 A N 1.728 124.672 122.820 0.208 0.000 2.276 53 A HA 0.440 4.760 4.320 -0.000 0.000 0.300 53 A C 0.295 177.952 177.584 0.120 0.000 1.235 53 A CA -0.548 51.577 52.037 0.147 0.000 0.867 53 A CB -0.112 18.955 19.000 0.112 0.000 1.137 53 A HN 0.779 nan 8.150 nan 0.000 0.527 54 S N 2.136 117.896 115.700 0.099 0.000 2.568 54 S HA 0.145 4.614 4.470 -0.000 0.000 0.282 54 S C 1.291 175.921 174.600 0.051 0.000 1.338 54 S CA 0.342 58.579 58.200 0.061 0.000 1.045 54 S CB 0.505 63.736 63.200 0.050 0.000 0.873 54 S HN 1.283 nan 8.310 nan 0.000 0.516 55 T N -1.183 113.392 114.554 0.034 0.000 2.962 55 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 55 T C 0.934 175.649 174.700 0.025 0.000 1.088 55 T CA 1.137 63.254 62.100 0.028 0.000 1.127 55 T CB -0.708 68.171 68.868 0.017 0.000 0.883 55 T HN 0.830 nan 8.240 nan 0.000 0.493 56 D N 0.815 121.230 120.400 0.024 0.000 2.340 56 D HA 0.229 4.869 4.640 -0.000 0.000 0.220 56 D C 1.690 178.007 176.300 0.029 0.000 1.039 56 D CA 0.479 54.492 54.000 0.022 0.000 0.866 56 D CB -0.802 40.008 40.800 0.017 0.000 0.913 56 D HN 0.549 nan 8.370 nan 0.000 0.523 57 G N 0.148 108.970 108.800 0.037 0.000 2.184 57 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.264 57 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.264 57 G C 1.143 176.073 174.900 0.050 0.000 0.975 57 G CA 1.031 46.157 45.100 0.043 0.000 0.642 57 G HN 0.668 nan 8.290 nan 0.000 0.536 58 T N -2.910 111.674 114.554 0.049 0.000 3.060 58 T HA 0.714 5.064 4.350 -0.000 0.000 0.249 58 T C 0.777 175.520 174.700 0.072 0.000 1.079 58 T CA 1.320 63.451 62.100 0.053 0.000 1.013 58 T CB 0.631 69.523 68.868 0.041 0.000 0.975 58 T HN 1.876 nan 8.240 nan 0.000 0.518 59 A N 0.247 123.118 122.820 0.084 0.000 2.594 59 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 59 A C -1.362 176.311 177.584 0.148 0.000 1.071 59 A CA -0.723 51.385 52.037 0.119 0.000 0.685 59 A CB 1.781 20.837 19.000 0.094 0.000 1.285 59 A HN 0.203 nan 8.150 nan 0.000 0.405 60 V N 1.425 121.470 119.914 0.219 0.000 2.417 60 V HA 0.547 4.667 4.120 -0.000 0.000 0.291 60 V C -0.519 175.787 176.094 0.354 0.000 1.024 60 V CA -0.449 62.006 62.300 0.258 0.000 0.861 60 V CB 1.498 33.447 31.823 0.210 0.000 0.985 60 V HN 0.694 nan 8.190 nan 0.000 0.436 61 V N 4.332 124.418 119.914 0.287 0.000 2.448 61 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 61 V C -0.198 176.026 176.094 0.218 0.000 1.025 61 V CA -0.761 61.672 62.300 0.223 0.000 0.859 61 V CB 1.966 33.840 31.823 0.085 0.000 0.988 61 V HN 0.881 nan 8.190 nan 0.000 0.431 62 N N 3.178 121.934 118.700 0.093 0.000 2.425 62 N HA 0.248 4.987 4.740 -0.000 0.000 0.268 62 N C -1.300 174.216 175.510 0.010 0.000 0.991 62 N CA -0.421 52.520 53.050 -0.180 0.000 0.931 62 N CB 0.990 39.279 38.487 -0.329 0.000 1.130 62 N HN 0.641 nan 8.380 nan 0.000 0.493 63 Y N 3.330 123.610 120.300 -0.033 0.000 2.504 63 Y HA 0.613 5.163 4.550 -0.001 0.000 0.339 63 Y C -0.728 175.140 175.900 -0.052 0.000 0.974 63 Y CA -0.890 57.196 58.100 -0.023 0.000 1.232 63 Y CB 0.294 38.785 38.460 0.051 0.000 1.108 63 Y HN 0.607 nan 8.280 nan 0.000 0.509 64 A N 6.158 128.765 122.820 -0.355 0.000 2.304 64 A HA 0.577 4.896 4.320 -0.000 0.000 0.323 64 A C -0.891 176.483 177.584 -0.350 0.000 1.195 64 A CA -0.762 51.133 52.037 -0.236 0.000 0.826 64 A CB 0.788 19.819 19.000 0.052 0.000 1.184 64 A HN 0.808 nan 8.150 nan 0.000 0.496 65 Q N 0.815 120.362 119.800 -0.422 0.000 2.293 65 Q HA 0.499 4.839 4.340 -0.000 0.000 0.261 65 Q C -1.722 173.996 176.000 -0.469 0.000 0.960 65 Q CA -0.009 55.579 55.803 -0.359 0.000 0.882 65 Q CB 1.965 30.510 28.738 -0.322 0.000 1.275 65 Q HN 0.764 nan 8.270 nan 0.000 0.445 66 W N 0.536 121.818 121.300 -0.030 0.000 2.950 66 W HA 0.293 4.953 4.660 -0.001 0.000 0.340 66 W C 0.762 177.331 176.519 0.083 0.000 1.139 66 W CA -0.449 56.950 57.345 0.089 0.000 1.188 66 W CB 1.413 31.037 29.460 0.273 0.000 1.426 66 W HN 0.656 nan 8.180 nan 0.000 0.531 67 E N 0.741 121.133 120.200 0.321 0.000 2.152 67 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 67 E C 0.536 177.261 176.600 0.207 0.000 0.983 67 E CA 1.104 57.620 56.400 0.194 0.000 0.818 67 E CB 0.293 30.077 29.700 0.140 0.000 0.758 67 E HN 0.326 nan 8.360 nan 0.000 0.467 68 S N -1.395 114.455 115.700 0.251 0.000 2.611 68 S HA 0.150 4.620 4.470 -0.000 0.000 0.268 68 S C 0.343 174.920 174.600 -0.038 0.000 1.156 68 S CA -0.911 57.368 58.200 0.132 0.000 0.817 68 S CB 1.748 64.989 63.200 0.069 0.000 1.122 68 S HN 0.053 nan 8.310 nan 0.000 0.466 69 E N 0.283 120.298 120.200 -0.309 0.000 2.106 69 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 69 E C 1.842 178.195 176.600 -0.411 0.000 0.984 69 E CA 1.233 57.136 56.400 -0.829 0.000 0.806 69 E CB -0.174 29.081 29.700 -0.741 0.000 0.750 69 E HN 0.683 nan 8.360 nan 0.000 0.458 70 Q N 0.091 119.771 119.800 -0.201 0.000 2.050 70 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 70 Q C 2.071 178.023 176.000 -0.080 0.000 0.980 70 Q CA 1.548 57.279 55.803 -0.120 0.000 0.840 70 Q CB -0.189 28.513 28.738 -0.060 0.000 0.898 70 Q HN 0.320 nan 8.270 nan 0.000 0.424 71 A N 0.080 122.898 122.820 -0.003 0.000 1.908 71 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 71 A C 1.907 179.486 177.584 -0.008 0.000 1.181 71 A CA 1.554 53.654 52.037 0.105 0.000 0.627 71 A CB -1.127 18.032 19.000 0.264 0.000 0.818 71 A HN 0.706 nan 8.150 nan 0.000 0.445 72 Y N 0.425 120.494 120.300 -0.386 0.000 2.145 72 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 72 Y C 2.512 178.118 175.900 -0.490 0.000 1.145 72 Y CA 2.150 59.698 58.100 -0.920 0.000 1.148 72 Y CB -0.243 37.580 38.460 -1.061 0.000 0.981 72 Y HN 0.249 nan 8.280 nan 0.000 0.507 73 R N -0.788 119.529 120.500 -0.304 0.000 2.075 73 R HA -0.093 4.246 4.340 -0.000 0.000 0.232 73 R C 2.153 178.318 176.300 -0.225 0.000 1.126 73 R CA 1.547 57.482 56.100 -0.276 0.000 0.963 73 R CB -0.485 29.707 30.300 -0.179 0.000 0.858 73 R HN 0.265 nan 8.270 nan 0.000 0.435 74 V N 1.131 120.956 119.914 -0.149 0.000 2.283 74 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 74 V C 1.432 177.496 176.094 -0.051 0.000 1.039 74 V CA 1.887 64.136 62.300 -0.084 0.000 1.016 74 V CB -0.525 31.278 31.823 -0.033 0.000 0.650 74 V HN 0.346 nan 8.190 nan 0.000 0.449 75 N N -1.399 117.303 118.700 0.004 0.000 2.409 75 N HA -0.024 4.716 4.740 -0.000 0.000 0.179 75 N C 1.348 176.993 175.510 0.225 0.000 1.032 75 N CA 1.103 54.240 53.050 0.146 0.000 0.898 75 N CB 0.107 38.773 38.487 0.299 0.000 0.971 75 N HN 0.527 nan 8.380 nan 0.000 0.441 76 F N -0.548 119.289 119.950 -0.189 0.000 2.423 76 F HA 0.370 4.897 4.527 -0.000 0.000 0.269 76 F C 2.137 177.788 175.800 -0.248 0.000 0.880 76 F CA 0.270 58.184 58.000 -0.142 0.000 1.134 76 F CB -0.594 38.112 39.000 -0.490 0.000 1.143 76 F HN -0.128 nan 8.300 nan 0.000 0.802 77 G N 0.368 108.915 108.800 -0.422 0.000 2.469 77 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.220 77 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.220 77 G C 1.314 176.047 174.900 -0.277 0.000 1.136 77 G CA 0.788 45.663 45.100 -0.374 0.000 0.759 77 G HN 0.578 nan 8.290 nan 0.000 0.562 78 A N -0.469 122.219 122.820 -0.220 0.000 2.507 78 A HA 0.347 4.667 4.320 -0.000 0.000 0.270 78 A C 0.266 177.749 177.584 -0.169 0.000 1.318 78 A CA -0.181 51.756 52.037 -0.166 0.000 0.924 78 A CB 0.061 18.989 19.000 -0.120 0.000 1.061 78 A HN 0.259 nan 8.150 nan 0.000 0.516 79 D N 0.446 120.711 120.400 -0.225 0.000 2.168 79 D HA 0.291 4.931 4.640 -0.000 0.000 0.246 79 D C -1.818 174.290 176.300 -0.319 0.000 1.050 79 D CA -1.708 52.139 54.000 -0.256 0.000 0.857 79 D CB 2.099 42.738 40.800 -0.268 0.000 1.169 79 D HN 0.016 nan 8.370 nan 0.000 0.453 80 P HA -0.012 nan 4.420 nan 0.000 0.223 80 P C 1.024 178.121 177.300 -0.339 0.000 1.151 80 P CA 0.524 63.467 63.100 -0.262 0.000 0.787 80 P CB 0.479 32.056 31.700 -0.205 0.000 0.788 81 R N 0.518 120.685 120.500 -0.555 0.000 2.189 81 R HA -0.052 4.288 4.340 -0.000 0.000 0.223 81 R C 2.558 178.632 176.300 -0.377 0.000 1.092 81 R CA 1.611 57.271 56.100 -0.732 0.000 0.989 81 R CB -0.637 28.659 30.300 -1.674 0.000 0.876 81 R HN 0.334 nan 8.270 nan 0.000 0.457 82 S N 0.315 115.809 115.700 -0.342 0.000 2.402 82 S HA -0.060 4.410 4.470 -0.000 0.000 0.229 82 S C 2.140 176.679 174.600 -0.100 0.000 1.021 82 S CA 0.865 58.906 58.200 -0.266 0.000 0.974 82 S CB 0.022 62.649 63.200 -0.955 0.000 0.800 82 S HN 0.337 nan 8.310 nan 0.000 0.484 83 A N 1.878 124.621 122.820 -0.129 0.000 1.929 83 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 83 A C 2.174 179.752 177.584 -0.009 0.000 1.176 83 A CA 1.078 53.084 52.037 -0.053 0.000 0.628 83 A CB -0.494 18.458 19.000 -0.080 0.000 0.816 83 A HN 0.639 nan 8.150 nan 0.000 0.444 84 E N -0.469 119.708 120.200 -0.038 0.000 2.077 84 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 84 E C 1.967 178.615 176.600 0.080 0.000 0.989 84 E CA 1.238 57.636 56.400 -0.003 0.000 0.800 84 E CB -0.328 29.333 29.700 -0.065 0.000 0.746 84 E HN 0.506 nan 8.360 nan 0.000 0.452 85 L N 1.778 123.096 121.223 0.159 0.000 1.989 85 L HA -0.210 4.129 4.340 -0.000 0.000 0.211 85 L C 2.512 179.505 176.870 0.206 0.000 1.071 85 L CA 1.851 56.837 54.840 0.245 0.000 0.749 85 L CB -0.395 41.906 42.059 0.403 0.000 0.890 85 L HN -0.048 nan 8.230 nan 0.000 0.431 86 R N -0.742 119.880 120.500 0.204 0.000 2.105 86 R HA -0.203 4.137 4.340 -0.000 0.000 0.239 86 R C 2.249 178.638 176.300 0.148 0.000 1.135 86 R CA 1.640 57.863 56.100 0.205 0.000 0.967 86 R CB -0.361 30.045 30.300 0.178 0.000 0.861 86 R HN 0.487 nan 8.270 nan 0.000 0.442 87 E N 0.376 120.636 120.200 0.099 0.000 2.077 87 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 87 E C 1.776 178.420 176.600 0.073 0.000 0.989 87 E CA 1.341 57.784 56.400 0.073 0.000 0.800 87 E CB -0.144 29.581 29.700 0.043 0.000 0.746 87 E HN 0.446 nan 8.360 nan 0.000 0.452 88 A N 1.175 124.040 122.820 0.074 0.000 1.883 88 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 88 A C 2.434 180.051 177.584 0.054 0.000 1.186 88 A CA 1.352 53.423 52.037 0.056 0.000 0.624 88 A CB -0.743 18.291 19.000 0.056 0.000 0.822 88 A HN 0.271 nan 8.150 nan 0.000 0.444 89 L N 0.339 121.614 121.223 0.087 0.000 2.093 89 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 89 L C 2.528 179.467 176.870 0.116 0.000 1.085 89 L CA 1.495 56.380 54.840 0.076 0.000 0.755 89 L CB -0.481 41.660 42.059 0.136 0.000 0.904 89 L HN 0.576 nan 8.230 nan 0.000 0.435 90 S N -1.527 114.258 115.700 0.141 0.000 2.671 90 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 90 S C 1.674 176.323 174.600 0.082 0.000 0.951 90 S CA 0.308 58.586 58.200 0.130 0.000 0.932 90 S CB -0.150 63.129 63.200 0.133 0.000 0.777 90 S HN 0.454 nan 8.310 nan 0.000 0.508 91 S N 0.304 116.040 115.700 0.060 0.000 2.535 91 S HA 0.284 4.754 4.470 -0.000 0.000 0.214 91 S C 0.343 174.961 174.600 0.030 0.000 0.980 91 S CA -0.519 57.706 58.200 0.040 0.000 0.907 91 S CB -0.510 62.709 63.200 0.031 0.000 0.790 91 S HN 0.400 nan 8.310 nan 0.000 0.510 92 L N 3.990 125.230 121.223 0.028 0.000 2.418 92 L HA 0.430 4.770 4.340 -0.000 0.000 0.274 92 L C -2.608 174.278 176.870 0.026 0.000 1.135 92 L CA -1.998 52.852 54.840 0.016 0.000 0.870 92 L CB -0.030 42.028 42.059 -0.003 0.000 1.154 92 L HN 0.008 nan 8.230 nan 0.000 0.462 93 P HA 0.306 nan 4.420 nan 0.000 0.267 93 P C 0.564 177.881 177.300 0.029 0.000 1.205 93 P CA 0.531 63.647 63.100 0.026 0.000 0.765 93 P CB 0.858 32.570 31.700 0.020 0.000 0.828 94 G N 2.014 110.836 108.800 0.036 0.000 2.213 94 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.226 94 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.226 94 G C -0.209 174.724 174.900 0.054 0.000 0.992 94 G CA -0.359 44.765 45.100 0.040 0.000 0.632 94 G HN 0.592 nan 8.290 nan 0.000 0.511 95 L N 2.756 124.015 121.223 0.062 0.000 2.565 95 L HA 0.522 4.862 4.340 -0.000 0.000 0.275 95 L C 1.707 178.628 176.870 0.084 0.000 1.137 95 L CA 0.066 54.961 54.840 0.091 0.000 0.915 95 L CB 0.233 42.358 42.059 0.110 0.000 1.232 95 L HN 0.192 nan 8.230 nan 0.000 0.473 96 M N 3.525 123.175 119.600 0.083 0.000 2.492 96 M HA 0.325 4.805 4.480 -0.000 0.000 0.262 96 M C 0.879 177.215 176.300 0.060 0.000 1.090 96 M CA 0.511 55.849 55.300 0.064 0.000 1.110 96 M CB -1.115 31.518 32.600 0.056 0.000 1.407 96 M HN 0.656 nan 8.290 nan 0.000 0.470 97 G N 0.015 108.859 108.800 0.072 0.000 2.506 97 G HA2 0.530 4.490 3.960 -0.000 0.000 0.292 97 G HA3 0.530 4.490 3.960 -0.000 0.000 0.292 97 G C -3.114 171.823 174.900 0.063 0.000 1.425 97 G CA -0.816 44.317 45.100 0.055 0.000 0.788 97 G HN -0.108 nan 8.290 nan 0.000 0.490 98 P HA 0.358 nan 4.420 nan 0.000 0.271 98 P C -2.550 174.730 177.300 -0.034 0.000 1.216 98 P CA -1.038 62.078 63.100 0.027 0.000 0.776 98 P CB 0.104 31.817 31.700 0.022 0.000 0.881 99 P HA 0.081 nan 4.420 nan 0.000 0.266 99 P C -0.396 176.775 177.300 -0.214 0.000 1.193 99 P CA 0.443 63.337 63.100 -0.343 0.000 0.770 99 P CB 0.359 31.695 31.700 -0.607 0.000 0.836 100 K N 1.474 121.734 120.400 -0.233 0.000 2.274 100 K HA 0.714 5.034 4.320 -0.000 0.000 0.262 100 K C -0.760 175.699 176.600 -0.234 0.000 0.961 100 K CA -0.718 55.465 56.287 -0.174 0.000 0.833 100 K CB 2.054 34.478 32.500 -0.127 0.000 1.102 100 K HN 0.426 nan 8.250 nan 0.000 0.436 101 A N 2.486 125.148 122.820 -0.263 0.000 2.342 101 A HA 0.644 4.964 4.320 -0.000 0.000 0.323 101 A C -0.798 176.432 177.584 -0.590 0.000 1.125 101 A CA -0.700 51.070 52.037 -0.445 0.000 0.785 101 A CB 1.157 19.847 19.000 -0.516 0.000 1.221 101 A HN 0.420 nan 8.150 nan 0.000 0.463 102 V N 2.464 121.996 119.914 -0.636 0.000 2.487 102 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 102 V C -1.119 174.573 176.094 -0.670 0.000 1.028 102 V CA -0.308 61.682 62.300 -0.517 0.000 0.860 102 V CB 0.937 32.598 31.823 -0.270 0.000 0.991 102 V HN 0.706 nan 8.190 nan 0.000 0.427 103 F N 5.547 125.385 119.950 -0.187 0.000 2.422 103 F HA 0.885 5.411 4.527 -0.001 0.000 0.333 103 F C 0.295 175.897 175.800 -0.330 0.000 1.095 103 F CA -0.673 57.110 58.000 -0.361 0.000 1.038 103 F CB 1.686 40.572 39.000 -0.190 0.000 1.156 103 F HN 0.563 nan 8.300 nan 0.000 0.483 104 M N -0.136 119.253 119.600 -0.350 0.000 2.895 104 M HA 0.594 5.074 4.480 -0.000 0.000 0.271 104 M C -1.818 174.328 176.300 -0.257 0.000 1.174 104 M CA -0.629 54.538 55.300 -0.221 0.000 0.816 104 M CB 2.292 34.794 32.600 -0.163 0.000 1.647 104 M HN 0.327 nan 8.290 nan 0.000 0.506 105 T N 1.980 116.481 114.554 -0.088 0.000 2.841 105 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 105 T C -2.697 171.997 174.700 -0.010 0.000 1.000 105 T CA -0.937 61.148 62.100 -0.025 0.000 0.977 105 T CB 1.664 70.556 68.868 0.039 0.000 0.979 105 T HN 0.543 nan 8.240 nan 0.000 0.446 106 P HA 0.348 nan 4.420 nan 0.000 0.268 106 P C 0.354 177.666 177.300 0.020 0.000 1.204 106 P CA -0.354 62.760 63.100 0.022 0.000 0.768 106 P CB 0.953 32.675 31.700 0.037 0.000 0.842 107 R N 1.286 121.795 120.500 0.015 0.000 2.306 107 R HA 0.346 4.685 4.340 -0.000 0.000 0.183 107 R C 0.941 177.247 176.300 0.010 0.000 0.937 107 R CA 0.738 56.846 56.100 0.013 0.000 1.118 107 R CB -0.181 30.124 30.300 0.009 0.000 1.224 107 R HN 0.630 nan 8.270 nan 0.000 0.597 108 G N -0.289 108.515 108.800 0.006 0.000 2.642 108 G HA2 0.709 4.668 3.960 -0.000 0.000 0.293 108 G HA3 0.709 4.668 3.960 -0.000 0.000 0.293 108 G C -1.666 173.233 174.900 -0.001 0.000 1.341 108 G CA 0.028 45.129 45.100 0.002 0.000 0.916 108 G HN 0.309 nan 8.290 nan 0.000 0.474 109 A N 0.048 122.866 122.820 -0.004 0.000 2.566 109 A HA 0.698 5.017 4.320 -0.000 0.000 0.297 109 A C -1.284 176.293 177.584 -0.011 0.000 1.059 109 A CA -0.531 51.501 52.037 -0.009 0.000 0.691 109 A CB 1.118 20.114 19.000 -0.006 0.000 1.282 109 A HN 0.698 nan 8.150 nan 0.000 0.401 110 I N 2.417 122.978 120.570 -0.016 0.000 2.354 110 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 110 I C -1.040 175.066 176.117 -0.018 0.000 1.007 110 I CA -0.474 60.816 61.300 -0.016 0.000 1.167 110 I CB 1.269 39.258 38.000 -0.018 0.000 1.320 110 I HN 0.483 nan 8.210 nan 0.000 0.458 111 L N 8.053 129.267 121.223 -0.015 0.000 2.334 111 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 111 L C -1.750 175.112 176.870 -0.014 0.000 1.020 111 L CA -1.335 53.495 54.840 -0.015 0.000 0.812 111 L CB 0.703 42.754 42.059 -0.013 0.000 1.264 111 L HN 0.435 nan 8.230 nan 0.000 0.439 112 P HA 0.183 nan 4.420 nan 0.000 0.270 112 P C -0.741 176.552 177.300 -0.011 0.000 1.223 112 P CA -0.362 62.730 63.100 -0.013 0.000 0.785 112 P CB 1.024 32.716 31.700 -0.014 0.000 0.923 113 S N 0.000 115.694 115.700 -0.010 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517