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 1th7_1_K DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 1 G C 0.000 174.948 174.900 0.079 0.000 0.000 1 G CA 0.000 45.148 45.100 0.079 0.000 0.000 2 A N 2.343 125.203 122.820 0.066 0.000 2.498 2 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 2 A C 1.014 178.567 177.584 -0.053 0.000 1.068 2 A CA 0.143 52.132 52.037 -0.079 0.000 0.766 2 A CB -0.021 18.864 19.000 -0.191 0.000 1.003 2 A HN 0.787 nan 8.150 nan 0.000 0.497 3 M N 2.815 122.366 119.600 -0.081 0.000 2.260 3 M HA -0.037 4.443 4.480 -0.000 0.000 0.348 3 M C 0.869 177.162 176.300 -0.012 0.000 1.342 3 M CA 0.145 55.416 55.300 -0.047 0.000 1.040 3 M CB -0.055 32.497 32.600 -0.081 0.000 1.810 3 M HN 0.802 nan 8.290 nan 0.000 0.453 4 N N 2.154 120.866 118.700 0.020 0.000 2.483 4 N HA -0.073 4.667 4.740 -0.000 0.000 0.264 4 N C 0.413 175.997 175.510 0.123 0.000 1.197 4 N CA 0.235 53.328 53.050 0.071 0.000 0.927 4 N CB 0.458 38.980 38.487 0.059 0.000 1.065 4 N HN 0.585 nan 8.380 nan 0.000 0.461 5 F N 4.022 123.976 119.950 0.006 0.000 2.147 5 F HA -0.152 4.375 4.527 0.000 0.000 0.301 5 F C 1.626 177.460 175.800 0.057 0.000 1.084 5 F CA 1.491 59.513 58.000 0.035 0.000 1.268 5 F CB 0.161 39.176 39.000 0.024 0.000 1.009 5 F HN 0.601 nan 8.300 nan 0.000 0.486 6 L N -0.407 120.875 121.223 0.098 0.000 2.592 6 L HA 0.236 4.576 4.340 -0.000 0.000 0.227 6 L C 1.205 178.070 176.870 -0.009 0.000 1.127 6 L CA 0.222 55.063 54.840 0.000 0.000 0.884 6 L CB -0.641 41.460 42.059 0.071 0.000 1.065 6 L HN 0.084 nan 8.230 nan 0.000 0.457 7 A N 1.016 123.842 122.820 0.010 0.000 3.091 7 A HA 0.112 4.432 4.320 -0.000 0.000 0.264 7 A C 1.548 179.138 177.584 0.011 0.000 1.673 7 A CA -0.392 51.650 52.037 0.008 0.000 1.362 7 A CB -0.525 18.483 19.000 0.012 0.000 1.137 7 A HN 0.541 nan 8.150 nan 0.000 0.617 8 E N 0.120 120.312 120.200 -0.013 0.000 2.160 8 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 8 E C 1.203 177.801 176.600 -0.002 0.000 0.991 8 E CA 1.802 58.190 56.400 -0.020 0.000 0.810 8 E CB -0.632 29.029 29.700 -0.064 0.000 0.742 8 E HN 0.457 nan 8.360 nan 0.000 0.466 9 T N 0.966 115.516 114.554 -0.007 0.000 2.777 9 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 9 T C 2.040 176.737 174.700 -0.006 0.000 1.040 9 T CA 1.394 63.487 62.100 -0.011 0.000 1.141 9 T CB -0.242 68.618 68.868 -0.014 0.000 0.868 9 T HN 0.420 nan 8.240 nan 0.000 0.444 10 A N 1.124 123.943 122.820 -0.001 0.000 1.898 10 A HA -0.169 4.150 4.320 -0.000 0.000 0.216 10 A C 2.160 179.740 177.584 -0.008 0.000 1.181 10 A CA 1.618 53.644 52.037 -0.018 0.000 0.620 10 A CB -0.833 18.152 19.000 -0.025 0.000 0.819 10 A HN 0.509 nan 8.150 nan 0.000 0.442 11 H N 0.276 119.296 119.070 -0.082 0.000 2.353 11 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 11 H C 1.963 177.230 175.328 -0.102 0.000 1.090 11 H CA 1.912 57.910 56.048 -0.083 0.000 1.327 11 H CB -0.184 29.551 29.762 -0.046 0.000 1.383 11 H HN 0.574 nan 8.280 nan 0.000 0.508 12 K N 0.095 120.528 120.400 0.055 0.000 2.097 12 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 12 K C 2.127 178.707 176.600 -0.033 0.000 1.049 12 K CA 1.258 57.532 56.287 -0.021 0.000 0.933 12 K CB 0.026 32.503 32.500 -0.039 0.000 0.717 12 K HN 0.093 nan 8.250 nan 0.000 0.442 13 V N 1.761 121.647 119.914 -0.046 0.000 2.343 13 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 13 V C 2.312 178.333 176.094 -0.121 0.000 1.051 13 V CA 1.572 63.830 62.300 -0.070 0.000 1.036 13 V CB -0.321 31.461 31.823 -0.069 0.000 0.654 13 V HN 0.334 nan 8.190 nan 0.000 0.451 14 L N -0.114 120.976 121.223 -0.222 0.000 2.072 14 L HA -0.092 4.247 4.340 -0.000 0.000 0.205 14 L C 2.749 179.406 176.870 -0.355 0.000 1.079 14 L CA 1.436 55.995 54.840 -0.469 0.000 0.752 14 L CB -0.834 40.611 42.059 -1.024 0.000 0.906 14 L HN 0.357 nan 8.230 nan 0.000 0.436 15 A N 0.077 122.823 122.820 -0.123 0.000 1.933 15 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 15 A C 2.109 179.728 177.584 0.059 0.000 1.175 15 A CA 1.627 53.738 52.037 0.123 0.000 0.628 15 A CB -0.402 18.668 19.000 0.116 0.000 0.814 15 A HN 0.459 nan 8.150 nan 0.000 0.444 16 E N -0.240 119.960 120.200 -0.001 0.000 2.358 16 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 16 E C 1.812 178.411 176.600 -0.001 0.000 1.010 16 E CA 0.827 57.226 56.400 -0.001 0.000 0.856 16 E CB -0.013 29.677 29.700 -0.016 0.000 0.795 16 E HN 0.546 nan 8.360 nan 0.000 0.504 17 S N 0.623 116.313 115.700 -0.017 0.000 2.496 17 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 17 S C 0.841 175.458 174.600 0.027 0.000 0.996 17 S CA -0.024 58.169 58.200 -0.011 0.000 0.927 17 S CB 0.091 63.264 63.200 -0.045 0.000 0.774 17 S HN 0.166 nan 8.310 nan 0.000 0.524 18 L N 2.540 123.803 121.223 0.067 0.000 2.525 18 L HA 0.012 4.352 4.340 -0.000 0.000 0.278 18 L C 0.536 177.444 176.870 0.062 0.000 1.218 18 L CA 0.364 55.267 54.840 0.105 0.000 0.878 18 L CB -0.162 41.991 42.059 0.158 0.000 1.127 18 L HN 0.404 nan 8.230 nan 0.000 0.492 19 N N 0.896 119.629 118.700 0.055 0.000 2.800 19 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 19 N C -0.644 174.882 175.510 0.027 0.000 1.078 19 N CA 0.369 53.441 53.050 0.036 0.000 0.804 19 N CB -0.796 37.710 38.487 0.032 0.000 1.135 19 N HN 0.619 nan 8.380 nan 0.000 0.565 20 N N 0.238 118.954 118.700 0.026 0.000 2.405 20 N HA 0.454 5.194 4.740 -0.000 0.000 0.285 20 N C -0.519 175.000 175.510 0.015 0.000 1.262 20 N CA -0.603 52.457 53.050 0.017 0.000 0.773 20 N CB 1.379 39.873 38.487 0.011 0.000 1.490 20 N HN -0.021 nan 8.380 nan 0.000 0.486 21 L N 1.129 122.358 121.223 0.010 0.000 2.416 21 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 21 L C 0.332 177.206 176.870 0.006 0.000 1.161 21 L CA -0.337 54.508 54.840 0.009 0.000 0.845 21 L CB 0.470 42.532 42.059 0.006 0.000 1.119 21 L HN 0.291 nan 8.230 nan 0.000 0.464 22 V N 1.592 121.510 119.914 0.007 0.000 3.114 22 V HA 0.621 4.741 4.120 -0.000 0.000 0.308 22 V C -1.120 174.976 176.094 0.003 0.000 1.168 22 V CA -1.020 61.281 62.300 0.002 0.000 1.015 22 V CB 2.183 34.007 31.823 0.002 0.000 1.050 22 V HN 0.529 nan 8.190 nan 0.000 0.433 23 L N 3.177 124.401 121.223 0.000 0.000 2.313 23 L HA 0.842 5.182 4.340 -0.000 0.000 0.283 23 L C -0.673 176.198 176.870 0.001 0.000 1.013 23 L CA -0.216 54.624 54.840 0.001 0.000 0.816 23 L CB 1.655 43.714 42.059 -0.000 0.000 1.236 23 L HN 0.685 nan 8.230 nan 0.000 0.419 24 V N 4.528 124.445 119.914 0.004 0.000 2.409 24 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 24 V C -0.259 175.838 176.094 0.005 0.000 1.020 24 V CA -0.837 61.466 62.300 0.005 0.000 0.848 24 V CB 1.412 33.241 31.823 0.010 0.000 0.990 24 V HN 0.712 nan 8.190 nan 0.000 0.430 25 K N 5.450 125.852 120.400 0.003 0.000 2.227 25 K HA 0.668 4.988 4.320 -0.000 0.000 0.280 25 K C -1.025 175.578 176.600 0.005 0.000 1.041 25 K CA -0.054 56.235 56.287 0.003 0.000 0.905 25 K CB 0.639 33.140 32.500 0.002 0.000 1.068 25 K HN 0.620 nan 8.250 nan 0.000 0.470 26 L N 2.916 124.143 121.223 0.006 0.000 2.304 26 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 26 L C 0.395 177.268 176.870 0.005 0.000 1.010 26 L CA -1.362 53.482 54.840 0.006 0.000 0.813 26 L CB 1.401 43.464 42.059 0.007 0.000 1.315 26 L HN 0.540 nan 8.230 nan 0.000 0.445 27 K N 0.113 120.516 120.400 0.005 0.000 2.230 27 K HA 0.288 4.608 4.320 -0.000 0.000 0.253 27 K C 0.814 177.416 176.600 0.003 0.000 1.008 27 K CA 0.705 56.994 56.287 0.004 0.000 0.910 27 K CB 0.210 32.712 32.500 0.004 0.000 0.994 27 K HN 0.877 nan 8.250 nan 0.000 0.495 28 G N 1.361 110.162 108.800 0.003 0.000 2.143 28 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.249 28 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.249 28 G C -0.176 174.726 174.900 0.002 0.000 0.981 28 G CA 0.252 45.354 45.100 0.002 0.000 0.665 28 G HN 0.826 nan 8.290 nan 0.000 0.528 29 N N -1.463 117.238 118.700 0.002 0.000 2.747 29 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 29 N C 0.245 175.756 175.510 0.002 0.000 1.107 29 N CA 1.711 54.763 53.050 0.002 0.000 0.707 29 N CB -0.476 38.012 38.487 0.002 0.000 1.054 29 N HN 0.642 nan 8.380 nan 0.000 0.555 30 K N 0.992 121.394 120.400 0.003 0.000 2.118 30 K HA 0.522 4.842 4.320 -0.000 0.000 0.254 30 K C 0.193 176.795 176.600 0.004 0.000 0.961 30 K CA -0.230 56.059 56.287 0.003 0.000 0.876 30 K CB 1.470 33.972 32.500 0.004 0.000 1.077 30 K HN 0.225 nan 8.250 nan 0.000 0.440 31 E N 0.626 120.828 120.200 0.004 0.000 2.314 31 E HA 0.448 4.798 4.350 -0.000 0.000 0.272 31 E C -1.099 175.504 176.600 0.005 0.000 0.884 31 E CA -1.045 55.358 56.400 0.004 0.000 0.753 31 E CB 2.417 32.119 29.700 0.003 0.000 1.213 31 E HN 0.351 nan 8.360 nan 0.000 0.432 32 V N -0.557 119.360 119.914 0.006 0.000 2.925 32 V HA 0.772 4.891 4.120 -0.000 0.000 0.311 32 V C -0.825 175.274 176.094 0.008 0.000 1.104 32 V CA -1.092 61.212 62.300 0.007 0.000 0.954 32 V CB 1.900 33.728 31.823 0.009 0.000 1.022 32 V HN 0.792 nan 8.190 nan 0.000 0.427 33 R N 1.999 122.504 120.500 0.008 0.000 2.795 33 R HA 1.012 5.352 4.340 -0.000 0.000 0.275 33 R C -0.167 176.139 176.300 0.010 0.000 0.981 33 R CA -0.285 55.820 56.100 0.008 0.000 0.917 33 R CB 2.282 32.585 30.300 0.006 0.000 1.202 33 R HN 1.698 nan 8.270 nan 0.000 0.469 34 G N 0.921 109.727 108.800 0.011 0.000 2.320 34 G HA2 0.318 4.278 3.960 -0.000 0.000 0.296 34 G HA3 0.318 4.278 3.960 -0.000 0.000 0.296 34 G C -1.809 173.101 174.900 0.016 0.000 1.306 34 G CA -1.105 44.003 45.100 0.013 0.000 0.836 34 G HN 0.491 nan 8.290 nan 0.000 0.517 35 M N 0.893 120.504 119.600 0.018 0.000 2.120 35 M HA 0.554 5.034 4.480 -0.000 0.000 0.354 35 M C -0.120 176.199 176.300 0.032 0.000 1.287 35 M CA -0.772 54.541 55.300 0.022 0.000 1.103 35 M CB 0.856 33.468 32.600 0.020 0.000 1.623 35 M HN 0.538 nan 8.290 nan 0.000 0.471 36 L N 6.162 127.409 121.223 0.039 0.000 2.418 36 L HA 0.255 4.595 4.340 -0.000 0.000 0.274 36 L C 0.470 177.384 176.870 0.073 0.000 1.135 36 L CA 0.871 55.747 54.840 0.061 0.000 0.870 36 L CB 0.086 42.186 42.059 0.069 0.000 1.154 36 L HN 0.693 nan 8.230 nan 0.000 0.462 37 R N 2.215 122.757 120.500 0.071 0.000 2.419 37 R HA 0.352 4.691 4.340 -0.000 0.000 0.235 37 R C -0.142 176.191 176.300 0.055 0.000 0.899 37 R CA 0.128 56.262 56.100 0.057 0.000 1.048 37 R CB 0.295 30.615 30.300 0.034 0.000 1.182 37 R HN 0.641 nan 8.270 nan 0.000 0.544 38 S N -0.176 115.571 115.700 0.079 0.000 2.552 38 S HA 0.577 5.047 4.470 -0.000 0.000 0.272 38 S C -2.019 172.646 174.600 0.109 0.000 1.150 38 S CA -0.725 57.490 58.200 0.025 0.000 0.849 38 S CB 1.031 64.221 63.200 -0.016 0.000 1.113 38 S HN 0.202 nan 8.310 nan 0.000 0.458 39 Y N 0.902 121.211 120.300 0.015 0.000 2.624 39 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 39 Y C -1.283 174.613 175.900 -0.007 0.000 1.155 39 Y CA -0.946 57.157 58.100 0.004 0.000 1.046 39 Y CB 0.587 39.046 38.460 -0.003 0.000 1.316 39 Y HN 0.693 nan 8.280 nan 0.000 0.457 40 D N -0.121 120.348 120.400 0.115 0.000 2.732 40 D HA 0.147 4.786 4.640 -0.000 0.000 0.292 40 D C 0.720 177.052 176.300 0.054 0.000 1.135 40 D CA -0.548 53.463 54.000 0.018 0.000 1.071 40 D CB 0.509 41.305 40.800 -0.007 0.000 1.457 40 D HN 0.637 nan 8.370 nan 0.000 0.547 41 Q N -0.327 119.420 119.800 -0.087 0.000 2.364 41 Q HA -0.192 4.147 4.340 -0.000 0.000 0.209 41 Q C 0.159 176.011 176.000 -0.246 0.000 0.977 41 Q CA 1.487 57.173 55.803 -0.196 0.000 0.885 41 Q CB -0.531 28.036 28.738 -0.284 0.000 0.941 41 Q HN 0.587 nan 8.270 nan 0.000 0.464 42 H N 0.214 119.301 119.070 0.029 0.000 2.551 42 H HA 0.318 4.874 4.556 -0.000 0.000 0.271 42 H C 0.467 175.811 175.328 0.027 0.000 0.984 42 H CA 0.418 56.479 56.048 0.022 0.000 1.164 42 H CB 0.275 30.047 29.762 0.016 0.000 1.437 42 H HN 0.251 nan 8.280 nan 0.000 0.550 43 M N 0.235 119.907 119.600 0.119 0.000 2.818 43 M HA -0.205 4.275 4.480 -0.000 0.000 0.204 43 M C -0.668 175.694 176.300 0.103 0.000 0.552 43 M CA 0.257 55.617 55.300 0.100 0.000 0.687 43 M CB -1.355 31.282 32.600 0.061 0.000 2.512 43 M HN 0.167 nan 8.290 nan 0.000 0.563 44 N N 1.853 120.623 118.700 0.117 0.000 2.497 44 N HA 0.606 5.346 4.740 -0.000 0.000 0.268 44 N C -0.389 175.173 175.510 0.087 0.000 1.171 44 N CA 0.392 53.493 53.050 0.086 0.000 0.948 44 N CB 0.835 39.369 38.487 0.080 0.000 1.069 44 N HN 0.384 nan 8.380 nan 0.000 0.460 45 L N 0.661 121.927 121.223 0.070 0.000 2.283 45 L HA 0.693 5.032 4.340 -0.000 0.000 0.259 45 L C -0.398 176.503 176.870 0.053 0.000 1.027 45 L CA -1.151 53.735 54.840 0.078 0.000 0.828 45 L CB 1.833 43.938 42.059 0.077 0.000 1.380 45 L HN 0.017 nan 8.230 nan 0.000 0.425 46 V N 2.207 122.153 119.914 0.055 0.000 2.577 46 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 46 V C -0.538 175.581 176.094 0.041 0.000 1.042 46 V CA -0.325 61.998 62.300 0.038 0.000 0.872 46 V CB 2.134 33.974 31.823 0.028 0.000 0.998 46 V HN 0.451 nan 8.190 nan 0.000 0.423 47 L N 4.023 125.265 121.223 0.032 0.000 2.362 47 L HA 0.779 5.119 4.340 -0.000 0.000 0.271 47 L C 0.097 176.980 176.870 0.022 0.000 1.002 47 L CA -0.416 54.442 54.840 0.029 0.000 0.818 47 L CB 2.491 44.565 42.059 0.025 0.000 1.298 47 L HN 0.762 nan 8.230 nan 0.000 0.420 48 S N -0.894 114.818 115.700 0.021 0.000 2.621 48 S HA 0.472 4.942 4.470 -0.000 0.000 0.302 48 S C -0.380 174.228 174.600 0.014 0.000 1.093 48 S CA -0.649 57.560 58.200 0.016 0.000 1.017 48 S CB 1.849 65.059 63.200 0.016 0.000 1.077 48 S HN 0.704 nan 8.310 nan 0.000 0.517 49 D N 0.710 121.117 120.400 0.011 0.000 2.708 49 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 49 D C 0.291 176.597 176.300 0.010 0.000 1.146 49 D CA 1.395 55.401 54.000 0.010 0.000 0.662 49 D CB -1.841 38.965 40.800 0.009 0.000 1.059 49 D HN 0.794 nan 8.370 nan 0.000 0.428 50 S N -0.260 115.446 115.700 0.010 0.000 2.669 50 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 50 S C 0.173 174.778 174.600 0.008 0.000 1.225 50 S CA -0.554 57.652 58.200 0.010 0.000 0.991 50 S CB 2.582 65.789 63.200 0.012 0.000 0.987 50 S HN 0.342 nan 8.310 nan 0.000 0.552 51 E N -0.417 119.788 120.200 0.007 0.000 2.375 51 E HA 0.390 4.740 4.350 -0.000 0.000 0.280 51 E C -1.485 175.118 176.600 0.006 0.000 0.972 51 E CA -1.001 55.403 56.400 0.006 0.000 0.782 51 E CB 0.954 30.657 29.700 0.005 0.000 1.229 51 E HN 0.685 nan 8.360 nan 0.000 0.439 52 E N 1.287 121.490 120.200 0.005 0.000 2.369 52 E HA 0.376 4.726 4.350 -0.000 0.000 0.255 52 E C -0.254 176.348 176.600 0.004 0.000 1.172 52 E CA -0.454 55.949 56.400 0.005 0.000 0.932 52 E CB 1.085 30.787 29.700 0.004 0.000 1.040 52 E HN 0.363 nan 8.360 nan 0.000 0.454 53 I N 2.384 122.956 120.570 0.004 0.000 2.437 53 I HA 0.111 4.280 4.170 -0.000 0.000 0.279 53 I C -0.117 176.002 176.117 0.003 0.000 1.028 53 I CA -0.669 60.632 61.300 0.003 0.000 1.142 53 I CB 0.981 38.983 38.000 0.003 0.000 1.266 53 I HN 0.220 nan 8.210 nan 0.000 0.461 54 Q N 2.742 122.544 119.800 0.002 0.000 2.312 54 Q HA 0.280 4.620 4.340 -0.000 0.000 0.236 54 Q C 1.148 177.149 176.000 0.002 0.000 0.965 54 Q CA -0.108 55.696 55.803 0.002 0.000 0.894 54 Q CB 1.464 30.203 28.738 0.002 0.000 1.225 54 Q HN 0.575 nan 8.270 nan 0.000 0.478 55 S N 1.044 116.745 115.700 0.001 0.000 2.465 55 S HA -0.131 4.339 4.470 -0.000 0.000 0.241 55 S C 0.746 175.347 174.600 0.001 0.000 1.000 55 S CA 1.411 59.612 58.200 0.001 0.000 0.964 55 S CB -0.045 63.156 63.200 0.001 0.000 0.763 55 S HN 0.611 nan 8.310 nan 0.000 0.512 56 D N -0.614 119.787 120.400 0.001 0.000 2.424 56 D HA 0.272 4.911 4.640 -0.000 0.000 0.220 56 D C 1.261 177.562 176.300 0.001 0.000 1.150 56 D CA 0.576 54.577 54.000 0.001 0.000 0.831 56 D CB -0.022 40.778 40.800 0.001 0.000 0.981 56 D HN 0.357 nan 8.370 nan 0.000 0.500 57 G N 1.650 110.451 108.800 0.001 0.000 2.328 57 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.256 57 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.256 57 G C 0.573 175.474 174.900 0.002 0.000 1.014 57 G CA 0.490 45.591 45.100 0.001 0.000 0.620 57 G HN 0.774 nan 8.290 nan 0.000 0.530 58 S N 0.852 116.553 115.700 0.002 0.000 2.589 58 S HA 0.466 4.936 4.470 -0.000 0.000 0.306 58 S C 0.650 175.251 174.600 0.002 0.000 1.221 58 S CA 0.476 58.678 58.200 0.002 0.000 1.159 58 S CB 1.101 64.302 63.200 0.002 0.000 0.990 58 S HN 1.735 nan 8.310 nan 0.000 0.514 59 G N 2.756 111.558 108.800 0.003 0.000 2.377 59 G HA2 0.351 4.311 3.960 -0.000 0.000 0.316 59 G HA3 0.351 4.311 3.960 -0.000 0.000 0.316 59 G C -0.408 174.494 174.900 0.003 0.000 1.115 59 G CA -0.996 44.106 45.100 0.003 0.000 0.952 59 G HN 0.812 nan 8.290 nan 0.000 0.441 60 K N 3.192 123.594 120.400 0.003 0.000 2.349 60 K HA 0.149 4.469 4.320 -0.000 0.000 0.289 60 K C 0.283 176.885 176.600 0.004 0.000 1.064 60 K CA -0.365 55.924 56.287 0.003 0.000 0.947 60 K CB 0.371 32.873 32.500 0.003 0.000 1.007 60 K HN 0.353 nan 8.250 nan 0.000 0.478 61 K N 4.496 124.899 120.400 0.004 0.000 2.451 61 K HA 0.020 4.340 4.320 -0.000 0.000 0.280 61 K C 0.533 177.136 176.600 0.005 0.000 1.020 61 K CA 0.110 56.400 56.287 0.005 0.000 1.008 61 K CB 0.636 33.139 32.500 0.004 0.000 0.917 61 K HN 0.601 nan 8.250 nan 0.000 0.478 62 L N 2.040 123.267 121.223 0.006 0.000 2.817 62 L HA 0.132 4.471 4.340 -0.000 0.000 0.248 62 L C 1.178 178.052 176.870 0.007 0.000 1.133 62 L CA 0.127 54.971 54.840 0.006 0.000 0.935 62 L CB 0.131 42.194 42.059 0.007 0.000 1.266 62 L HN 1.136 nan 8.230 nan 0.000 0.535 63 G N 0.855 109.659 108.800 0.007 0.000 2.556 63 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.283 63 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.283 63 G C 0.090 174.995 174.900 0.009 0.000 1.177 63 G CA 0.109 45.214 45.100 0.007 0.000 0.978 63 G HN 0.129 nan 8.290 nan 0.000 0.554 64 T N 2.018 116.577 114.554 0.009 0.000 2.817 64 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 64 T C 0.457 175.163 174.700 0.011 0.000 0.964 64 T CA 0.754 62.861 62.100 0.011 0.000 1.085 64 T CB 0.536 69.410 68.868 0.010 0.000 0.921 64 T HN 1.134 nan 8.240 nan 0.000 0.502 65 I N -0.495 120.083 120.570 0.013 0.000 2.686 65 I HA 0.760 4.930 4.170 -0.000 0.000 0.295 65 I C -1.152 174.974 176.117 0.016 0.000 1.114 65 I CA -1.427 59.881 61.300 0.013 0.000 1.038 65 I CB 2.085 40.093 38.000 0.013 0.000 1.238 65 I HN 0.195 nan 8.210 nan 0.000 0.420 66 V N 6.146 126.069 119.914 0.015 0.000 2.347 66 V HA 0.458 4.578 4.120 -0.000 0.000 0.280 66 V C 0.133 176.238 176.094 0.018 0.000 1.021 66 V CA -0.305 62.005 62.300 0.017 0.000 0.847 66 V CB 1.342 33.173 31.823 0.013 0.000 0.990 66 V HN 0.517 nan 8.190 nan 0.000 0.444 67 I N 4.846 125.430 120.570 0.024 0.000 2.336 67 I HA 0.473 4.643 4.170 -0.000 0.000 0.292 67 I C 0.510 176.643 176.117 0.026 0.000 0.991 67 I CA -0.528 60.786 61.300 0.023 0.000 1.227 67 I CB 1.319 39.334 38.000 0.026 0.000 1.366 67 I HN 0.532 nan 8.210 nan 0.000 0.466 68 R N 3.977 124.489 120.500 0.019 0.000 2.347 68 R HA 0.191 4.531 4.340 -0.000 0.000 0.304 68 R C 1.302 177.616 176.300 0.024 0.000 1.072 68 R CA 0.135 56.245 56.100 0.017 0.000 0.980 68 R CB 1.036 31.339 30.300 0.005 0.000 0.986 68 R HN 0.894 nan 8.270 nan 0.000 0.448 69 G N 2.878 111.700 108.800 0.038 0.000 2.485 69 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.221 69 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.221 69 G C 0.958 175.879 174.900 0.036 0.000 1.115 69 G CA 0.979 46.109 45.100 0.051 0.000 0.751 69 G HN 0.820 nan 8.290 nan 0.000 0.567 70 D N 0.423 120.834 120.400 0.018 0.000 2.265 70 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 70 D C 1.985 178.291 176.300 0.011 0.000 0.977 70 D CA 0.809 54.815 54.000 0.009 0.000 0.871 70 D CB -0.078 40.718 40.800 -0.007 0.000 0.925 70 D HN 0.284 nan 8.370 nan 0.000 0.485 71 N N -0.490 118.217 118.700 0.012 0.000 2.280 71 N HA 0.012 4.751 4.740 -0.000 0.000 0.192 71 N C -0.382 175.136 175.510 0.012 0.000 1.109 71 N CA 0.028 53.084 53.050 0.010 0.000 0.855 71 N CB 1.175 39.667 38.487 0.009 0.000 0.974 71 N HN 0.066 nan 8.380 nan 0.000 0.482 72 V N 2.450 122.374 119.914 0.017 0.000 2.530 72 V HA 0.108 4.228 4.120 -0.000 0.000 0.282 72 V C 1.443 177.544 176.094 0.013 0.000 1.048 72 V CA -0.135 62.175 62.300 0.016 0.000 0.997 72 V CB 1.477 33.313 31.823 0.022 0.000 0.987 72 V HN 0.030 nan 8.190 nan 0.000 0.477 73 I N 4.778 125.353 120.570 0.009 0.000 2.685 73 I HA 0.226 4.396 4.170 -0.000 0.000 0.251 73 I C 0.273 176.392 176.117 0.003 0.000 1.102 73 I CA 1.217 62.520 61.300 0.006 0.000 1.442 73 I CB 0.004 38.007 38.000 0.004 0.000 1.194 73 I HN 0.581 nan 8.210 nan 0.000 0.448 74 L N -1.239 119.984 121.223 0.001 0.000 2.540 74 L HA 0.655 4.995 4.340 -0.000 0.000 0.256 74 L C -1.097 175.769 176.870 -0.006 0.000 1.001 74 L CA -0.701 54.137 54.840 -0.004 0.000 0.843 74 L CB 2.086 44.142 42.059 -0.006 0.000 1.436 74 L HN -0.098 nan 8.230 nan 0.000 0.410 75 I N 1.169 121.731 120.570 -0.014 0.000 2.466 75 I HA 0.655 4.825 4.170 -0.000 0.000 0.289 75 I C -0.504 175.600 176.117 -0.022 0.000 1.026 75 I CA -0.495 60.795 61.300 -0.017 0.000 1.078 75 I CB 2.094 40.078 38.000 -0.027 0.000 1.249 75 I HN 0.741 nan 8.210 nan 0.000 0.429 76 S N 7.247 122.937 115.700 -0.016 0.000 2.605 76 S HA 0.577 5.047 4.470 -0.000 0.000 0.308 76 S C -2.701 171.890 174.600 -0.015 0.000 1.113 76 S CA -1.508 56.681 58.200 -0.017 0.000 1.049 76 S CB 1.451 64.644 63.200 -0.011 0.000 1.001 76 S HN 0.192 nan 8.310 nan 0.000 0.480 77 P HA 0.242 nan 4.420 nan 0.000 0.271 77 P C -0.854 176.440 177.300 -0.010 0.000 1.220 77 P CA -0.366 62.725 63.100 -0.016 0.000 0.768 77 P CB 0.489 32.176 31.700 -0.021 0.000 0.848 78 L N 0.000 121.220 121.223 -0.006 0.000 2.949 78 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 78 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 78 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502