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 1v55_1_U DATA FIRST_RESID 7 DATA SEQUENCE KIKNYQTAPF DSRFPNQNQT RNcWQNYLDF HRcEKAMTAK GGDVSVcEWY DATA SEQUENCE RRVYKSLcPI SWVSTWDDRR AEGTFPGKI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.613 176.600 0.022 0.000 0.988 7 K CA 0.000 56.299 56.287 0.020 0.000 0.838 7 K CB 0.000 32.508 32.500 0.013 0.000 1.064 8 I N 1.040 121.621 120.570 0.018 0.000 4.586 8 I HA -0.373 3.797 4.170 0.000 0.000 0.195 8 I C 0.561 176.704 176.117 0.044 0.000 1.533 8 I CA 1.689 62.995 61.300 0.010 0.000 1.320 8 I CB -0.639 37.345 38.000 -0.026 0.000 2.386 8 I HN 0.716 nan 8.210 nan 0.000 0.279 9 K N 0.585 121.031 120.400 0.077 0.000 3.383 9 K HA 0.387 4.707 4.320 0.000 0.000 0.164 9 K C 1.109 177.803 176.600 0.157 0.000 1.145 9 K CA 0.947 57.320 56.287 0.144 0.000 1.507 9 K CB -0.107 32.464 32.500 0.118 0.000 2.086 9 K HN 0.264 nan 8.250 nan 0.000 0.502 10 N N -1.109 117.678 118.700 0.145 0.000 2.815 10 N HA -0.246 4.494 4.740 0.000 0.000 0.248 10 N C -1.586 174.030 175.510 0.178 0.000 1.110 10 N CA 0.565 53.692 53.050 0.128 0.000 0.699 10 N CB -1.741 36.796 38.487 0.084 0.000 1.040 10 N HN 0.410 nan 8.380 nan 0.000 0.555 11 Y N 0.961 121.301 120.300 0.067 0.000 2.526 11 Y HA 0.067 4.617 4.550 0.000 0.000 0.330 11 Y C 1.618 177.526 175.900 0.013 0.000 1.156 11 Y CA 0.759 58.895 58.100 0.060 0.000 1.419 11 Y CB 0.588 39.070 38.460 0.037 0.000 1.250 11 Y HN 0.220 nan 8.280 nan 0.000 0.540 12 Q N 2.648 122.287 119.800 -0.267 0.000 2.240 12 Q HA 0.107 4.447 4.340 0.000 0.000 0.194 12 Q C 0.062 175.710 176.000 -0.586 0.000 0.982 12 Q CA 0.984 56.623 55.803 -0.274 0.000 0.842 12 Q CB 0.471 29.097 28.738 -0.186 0.000 0.941 12 Q HN 0.686 nan 8.270 nan 0.000 0.516 13 T N -1.166 112.862 114.554 -0.877 0.000 2.816 13 T HA 0.550 4.900 4.350 0.000 0.000 0.299 13 T C -1.768 172.414 174.700 -0.862 0.000 1.230 13 T CA -0.381 61.198 62.100 -0.869 0.000 1.007 13 T CB 1.524 70.199 68.868 -0.321 0.000 1.289 13 T HN 0.256 nan 8.240 nan 0.000 0.508 14 A N 4.082 126.680 122.820 -0.370 0.000 2.545 14 A HA 0.472 4.792 4.320 0.000 0.000 0.253 14 A C -1.836 175.749 177.584 0.002 0.000 1.074 14 A CA -0.485 51.513 52.037 -0.066 0.000 0.760 14 A CB -0.650 18.365 19.000 0.025 0.000 1.005 14 A HN 0.622 nan 8.150 nan 0.000 0.506 15 P HA 0.226 nan 4.420 nan 0.000 0.277 15 P C -0.120 177.321 177.300 0.236 0.000 1.271 15 P CA -0.562 62.651 63.100 0.188 0.000 0.795 15 P CB 0.390 32.252 31.700 0.270 0.000 1.101 16 F N 1.048 121.071 119.950 0.122 0.000 2.578 16 F HA 0.081 4.608 4.527 0.000 0.000 0.376 16 F C 0.298 176.203 175.800 0.174 0.000 1.085 16 F CA 0.318 58.396 58.000 0.131 0.000 1.260 16 F CB 0.109 39.166 39.000 0.095 0.000 1.095 16 F HN 0.103 nan 8.300 nan 0.000 0.573 17 D N 4.204 124.266 120.400 -0.565 0.000 2.440 17 D HA 0.098 4.738 4.640 0.000 0.000 0.239 17 D C 0.805 176.641 176.300 -0.773 0.000 1.084 17 D CA -0.030 53.756 54.000 -0.356 0.000 0.843 17 D CB 1.702 42.568 40.800 0.109 0.000 1.097 17 D HN 0.621 nan 8.370 nan 0.000 0.531 18 S N 3.820 119.150 115.700 -0.616 0.000 2.465 18 S HA -0.163 4.307 4.470 0.000 0.000 0.241 18 S C 1.473 175.911 174.600 -0.269 0.000 1.000 18 S CA 0.671 58.646 58.200 -0.375 0.000 0.964 18 S CB -0.076 63.116 63.200 -0.013 0.000 0.763 18 S HN 0.506 nan 8.310 nan 0.000 0.512 19 R N -0.294 119.983 120.500 -0.373 0.000 2.193 19 R HA 0.192 4.532 4.340 0.000 0.000 0.213 19 R C -0.370 175.426 176.300 -0.840 0.000 1.055 19 R CA 0.735 56.451 56.100 -0.639 0.000 0.995 19 R CB -0.100 29.641 30.300 -0.932 0.000 0.893 19 R HN 0.536 nan 8.270 nan 0.000 0.459 20 F N 0.552 120.457 119.950 -0.074 0.000 2.710 20 F HA 0.288 4.815 4.527 0.000 0.000 0.345 20 F C -1.837 173.936 175.800 -0.046 0.000 1.362 20 F CA -1.857 56.133 58.000 -0.017 0.000 1.175 20 F CB 1.834 40.849 39.000 0.024 0.000 1.561 20 F HN -0.159 nan 8.300 nan 0.000 0.593 21 P HA 0.072 nan 4.420 nan 0.000 0.255 21 P C -0.294 177.164 177.300 0.264 0.000 1.248 21 P CA 0.523 63.778 63.100 0.258 0.000 0.807 21 P CB 0.557 32.430 31.700 0.289 0.000 1.150 22 N N -0.149 118.673 118.700 0.203 0.000 2.604 22 N HA 0.163 4.903 4.740 0.000 0.000 0.297 22 N C 1.347 176.945 175.510 0.148 0.000 1.266 22 N CA -0.574 52.573 53.050 0.163 0.000 0.961 22 N CB 0.516 39.083 38.487 0.132 0.000 1.166 22 N HN -0.072 nan 8.380 nan 0.000 0.601 23 Q N -0.110 119.758 119.800 0.114 0.000 2.124 23 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 23 Q C -0.040 176.017 176.000 0.096 0.000 0.977 23 Q CA 1.000 56.860 55.803 0.095 0.000 0.850 23 Q CB -0.104 28.678 28.738 0.073 0.000 0.901 23 Q HN 0.363 nan 8.270 nan 0.000 0.429 24 N N 1.138 119.901 118.700 0.105 0.000 2.401 24 N HA -0.039 4.701 4.740 0.000 0.000 0.255 24 N C -0.118 175.467 175.510 0.126 0.000 1.110 24 N CA 0.339 53.454 53.050 0.109 0.000 0.949 24 N CB 0.789 39.338 38.487 0.104 0.000 1.110 24 N HN 0.063 nan 8.380 nan 0.000 0.490 25 Q N 2.050 121.915 119.800 0.108 0.000 2.198 25 Q HA 0.098 4.438 4.340 0.000 0.000 0.209 25 Q C 0.894 176.944 176.000 0.083 0.000 0.848 25 Q CA 0.057 55.905 55.803 0.075 0.000 0.974 25 Q CB 0.231 29.003 28.738 0.056 0.000 1.115 25 Q HN 0.612 nan 8.270 nan 0.000 0.494 26 T N 0.748 115.402 114.554 0.166 0.000 2.665 26 T HA -0.217 4.133 4.350 0.000 0.000 0.268 26 T C 1.869 176.703 174.700 0.223 0.000 1.035 26 T CA 1.707 63.979 62.100 0.287 0.000 1.151 26 T CB 0.018 69.020 68.868 0.225 0.000 0.862 26 T HN 0.178 nan 8.240 nan 0.000 0.438 27 R N 1.548 122.105 120.500 0.095 0.000 2.092 27 R HA -0.008 4.332 4.340 0.000 0.000 0.231 27 R C 2.350 178.470 176.300 -0.299 0.000 1.119 27 R CA 1.197 57.348 56.100 0.085 0.000 0.970 27 R CB -0.623 29.819 30.300 0.236 0.000 0.864 27 R HN 0.260 nan 8.270 nan 0.000 0.440 28 N N 0.024 118.215 118.700 -0.847 0.000 2.104 28 N HA -0.191 4.549 4.740 0.000 0.000 0.190 28 N C 1.811 177.178 175.510 -0.237 0.000 1.024 28 N CA 1.609 53.966 53.050 -1.155 0.000 0.853 28 N CB -0.698 37.351 38.487 -0.730 0.000 1.008 28 N HN 0.415 nan 8.380 nan 0.000 0.424 29 c N 0.534 119.163 118.600 0.048 0.000 2.436 29 c HA -0.057 4.513 4.570 0.000 0.000 0.277 29 c C 2.617 176.982 174.090 0.459 0.000 1.241 29 c CA 0.884 57.400 56.329 0.311 0.000 1.721 29 c CB -1.855 40.907 42.510 0.422 0.000 2.043 29 c HN 0.665 nan 8.230 nan 0.000 0.472 30 W N 1.137 122.573 121.300 0.228 0.000 2.317 30 W HA -0.240 4.420 4.660 0.000 0.000 0.318 30 W C 2.417 178.971 176.519 0.057 0.000 1.227 30 W CA 2.006 59.392 57.345 0.069 0.000 1.269 30 W CB -0.815 28.644 29.460 -0.002 0.000 1.155 30 W HN 0.456 nan 8.180 nan 0.000 0.484 31 Q N 1.097 120.961 119.800 0.107 0.000 2.045 31 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 31 Q C 1.920 177.926 176.000 0.011 0.000 0.991 31 Q CA 2.390 58.198 55.803 0.008 0.000 0.851 31 Q CB -1.083 27.797 28.738 0.236 0.000 0.911 31 Q HN 0.269 nan 8.270 nan 0.000 0.418 32 N N -1.028 117.762 118.700 0.150 0.000 2.309 32 N HA -0.166 4.574 4.740 0.000 0.000 0.182 32 N C 1.535 177.167 175.510 0.202 0.000 1.018 32 N CA 1.161 54.364 53.050 0.255 0.000 0.876 32 N CB -0.229 38.465 38.487 0.345 0.000 0.972 32 N HN 0.373 nan 8.380 nan 0.000 0.434 33 Y N 1.819 122.101 120.300 -0.030 0.000 2.184 33 Y HA -0.024 4.526 4.550 0.000 0.000 0.290 33 Y C 2.307 178.085 175.900 -0.204 0.000 1.129 33 Y CA 1.073 59.007 58.100 -0.277 0.000 1.144 33 Y CB -0.405 37.943 38.460 -0.188 0.000 0.995 33 Y HN -0.089 nan 8.280 nan 0.000 0.513 34 L N -0.017 121.048 121.223 -0.264 0.000 1.989 34 L HA -0.270 4.070 4.340 0.000 0.000 0.211 34 L C 2.116 178.783 176.870 -0.338 0.000 1.071 34 L CA 1.750 56.354 54.840 -0.394 0.000 0.749 34 L CB -0.675 41.048 42.059 -0.560 0.000 0.890 34 L HN 0.222 nan 8.230 nan 0.000 0.431 35 D N -0.375 119.819 120.400 -0.343 0.000 2.123 35 D HA -0.240 4.400 4.640 0.000 0.000 0.196 35 D C 1.851 177.819 176.300 -0.553 0.000 0.992 35 D CA 1.276 54.949 54.000 -0.545 0.000 0.833 35 D CB -0.315 39.959 40.800 -0.877 0.000 0.954 35 D HN 0.223 nan 8.370 nan 0.000 0.455 36 F N 1.009 120.699 119.950 -0.434 0.000 2.102 36 F HA -0.179 4.348 4.527 0.000 0.000 0.298 36 F C 2.211 177.743 175.800 -0.447 0.000 1.105 36 F CA 1.695 59.517 58.000 -0.296 0.000 1.239 36 F CB -0.485 38.396 39.000 -0.198 0.000 0.991 36 F HN 0.033 nan 8.300 nan 0.000 0.474 37 H N -0.649 118.092 119.070 -0.548 0.000 2.491 37 H HA 0.045 4.601 4.556 0.000 0.000 0.290 37 H C 2.263 177.314 175.328 -0.461 0.000 1.050 37 H CA 1.358 57.055 56.048 -0.584 0.000 1.309 37 H CB -0.086 29.317 29.762 -0.600 0.000 1.392 37 H HN 0.217 nan 8.280 nan 0.000 0.554 38 R N -0.712 119.594 120.500 -0.324 0.000 2.075 38 R HA -0.072 4.268 4.340 0.000 0.000 0.226 38 R C 2.473 178.617 176.300 -0.260 0.000 1.114 38 R CA 1.158 57.108 56.100 -0.250 0.000 0.972 38 R CB -0.555 29.606 30.300 -0.231 0.000 0.869 38 R HN 0.354 nan 8.270 nan 0.000 0.437 39 c N 1.202 119.606 118.600 -0.326 0.000 2.453 39 c HA -0.082 4.488 4.570 0.000 0.000 0.277 39 c C 2.593 176.500 174.090 -0.306 0.000 1.262 39 c CA 0.995 57.169 56.329 -0.258 0.000 1.718 39 c CB -0.705 41.693 42.510 -0.188 0.000 2.031 39 c HN 0.549 nan 8.230 nan 0.000 0.480 40 E N 0.569 120.451 120.200 -0.531 0.000 2.160 40 E HA -0.316 4.034 4.350 0.000 0.000 0.195 40 E C 2.136 178.570 176.600 -0.277 0.000 0.991 40 E CA 1.722 57.827 56.400 -0.493 0.000 0.810 40 E CB -0.235 28.965 29.700 -0.833 0.000 0.742 40 E HN 0.763 nan 8.360 nan 0.000 0.466 41 K N 0.310 120.563 120.400 -0.245 0.000 2.031 41 K HA -0.062 4.258 4.320 0.000 0.000 0.205 41 K C 2.047 178.577 176.600 -0.117 0.000 1.049 41 K CA 1.277 57.473 56.287 -0.152 0.000 0.939 41 K CB -0.273 32.145 32.500 -0.137 0.000 0.717 41 K HN 0.127 nan 8.250 nan 0.000 0.438 42 A N 1.024 123.771 122.820 -0.123 0.000 1.902 42 A HA -0.145 4.175 4.320 0.000 0.000 0.217 42 A C 2.137 179.675 177.584 -0.075 0.000 1.181 42 A CA 1.746 53.730 52.037 -0.089 0.000 0.623 42 A CB -0.485 18.463 19.000 -0.087 0.000 0.818 42 A HN 0.342 nan 8.150 nan 0.000 0.443 43 M N -0.448 119.098 119.600 -0.089 0.000 2.175 43 M HA -0.062 4.418 4.480 0.000 0.000 0.264 43 M C 2.056 178.321 176.300 -0.058 0.000 1.063 43 M CA 1.848 57.108 55.300 -0.068 0.000 1.119 43 M CB -2.039 30.518 32.600 -0.073 0.000 1.377 43 M HN 0.389 nan 8.290 nan 0.000 0.415 44 T N 0.944 115.456 114.554 -0.070 0.000 2.951 44 T HA 0.079 4.429 4.350 0.000 0.000 0.268 44 T C 1.876 176.551 174.700 -0.042 0.000 1.073 44 T CA 1.175 63.244 62.100 -0.052 0.000 1.134 44 T CB -0.130 68.703 68.868 -0.058 0.000 0.884 44 T HN 0.421 nan 8.240 nan 0.000 0.479 45 A N 2.440 125.232 122.820 -0.047 0.000 1.858 45 A HA 0.017 4.337 4.320 0.000 0.000 0.215 45 A C 1.965 179.531 177.584 -0.030 0.000 1.320 45 A CA 0.654 52.668 52.037 -0.038 0.000 0.601 45 A CB -0.322 18.652 19.000 -0.043 0.000 0.976 45 A HN 0.213 nan 8.150 nan 0.000 0.470 46 K N 0.270 120.651 120.400 -0.032 0.000 2.640 46 K HA 0.019 4.339 4.320 0.000 0.000 0.193 46 K C 0.660 177.248 176.600 -0.021 0.000 1.036 46 K CA 0.760 57.032 56.287 -0.025 0.000 0.962 46 K CB -1.259 31.225 32.500 -0.026 0.000 0.791 46 K HN 1.095 nan 8.250 nan 0.000 0.491 47 G N 0.704 109.491 108.800 -0.022 0.000 2.694 47 G HA2 -0.098 3.862 3.960 0.000 0.000 0.247 47 G HA3 -0.098 3.862 3.960 0.000 0.000 0.247 47 G C 0.093 174.983 174.900 -0.017 0.000 0.989 47 G CA -0.037 45.053 45.100 -0.018 0.000 1.252 47 G HN 0.594 nan 8.290 nan 0.000 0.483 48 G N 0.030 108.819 108.800 -0.019 0.000 2.706 48 G HA2 0.672 4.632 3.960 0.000 0.000 0.307 48 G HA3 0.672 4.632 3.960 0.000 0.000 0.307 48 G C -1.688 173.203 174.900 -0.015 0.000 1.307 48 G CA 0.064 45.154 45.100 -0.016 0.000 0.790 48 G HN 0.558 nan 8.290 nan 0.000 0.503 49 D N -0.762 119.631 120.400 -0.010 0.000 2.256 49 D HA 0.455 5.095 4.640 0.000 0.000 0.240 49 D C 1.310 177.608 176.300 -0.004 0.000 1.062 49 D CA -0.469 53.528 54.000 -0.004 0.000 0.832 49 D CB 2.017 42.820 40.800 0.004 0.000 1.135 49 D HN 0.070 nan 8.370 nan 0.000 0.484 50 V N 2.812 122.724 119.914 -0.005 0.000 3.078 50 V HA -0.165 3.955 4.120 0.000 0.000 0.265 50 V C 2.249 178.372 176.094 0.048 0.000 1.122 50 V CA 1.683 63.980 62.300 -0.006 0.000 1.141 50 V CB -0.849 30.968 31.823 -0.009 0.000 0.735 50 V HN 0.709 nan 8.190 nan 0.000 0.498 51 S N 1.081 116.810 115.700 0.048 0.000 2.469 51 S HA -0.134 4.336 4.470 0.000 0.000 0.238 51 S C 1.846 176.488 174.600 0.071 0.000 0.998 51 S CA 1.438 59.675 58.200 0.062 0.000 0.957 51 S CB -0.540 62.683 63.200 0.038 0.000 0.764 51 S HN 0.626 nan 8.310 nan 0.000 0.514 52 V N -1.097 118.853 119.914 0.060 0.000 3.041 52 V HA 0.080 4.200 4.120 0.000 0.000 0.260 52 V C 2.063 178.233 176.094 0.127 0.000 1.105 52 V CA 0.705 63.045 62.300 0.066 0.000 1.125 52 V CB -1.668 30.181 31.823 0.043 0.000 0.730 52 V HN 0.657 nan 8.190 nan 0.000 0.479 53 c N 0.558 119.251 118.600 0.156 0.000 2.626 53 c HA 0.204 4.774 4.570 0.000 0.000 0.266 53 c C 2.383 176.747 174.090 0.458 0.000 1.317 53 c CA 0.364 56.872 56.329 0.298 0.000 1.716 53 c CB -0.888 41.630 42.510 0.012 0.000 1.819 53 c HN 0.706 nan 8.230 nan 0.000 0.578 54 E N 1.621 121.980 120.200 0.266 0.000 2.065 54 E HA -0.250 4.100 4.350 0.000 0.000 0.201 54 E C 1.982 178.625 176.600 0.073 0.000 1.016 54 E CA 1.796 58.290 56.400 0.157 0.000 0.818 54 E CB -0.495 29.253 29.700 0.080 0.000 0.749 54 E HN 0.738 nan 8.360 nan 0.000 0.453 55 W N 0.313 121.524 121.300 -0.148 0.000 2.321 55 W HA -0.304 4.356 4.660 0.000 0.000 0.306 55 W C 1.543 177.918 176.519 -0.240 0.000 1.217 55 W CA 1.942 59.117 57.345 -0.284 0.000 1.257 55 W CB -0.644 28.587 29.460 -0.381 0.000 1.145 55 W HN 0.250 nan 8.180 nan 0.000 0.509 56 Y N 0.044 120.447 120.300 0.172 0.000 2.242 56 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 56 Y C 2.883 178.819 175.900 0.061 0.000 1.137 56 Y CA 1.911 60.098 58.100 0.145 0.000 1.181 56 Y CB -0.944 37.726 38.460 0.350 0.000 0.989 56 Y HN -0.139 nan 8.280 nan 0.000 0.527 57 R N 0.360 120.882 120.500 0.037 0.000 2.081 57 R HA -0.145 4.195 4.340 0.000 0.000 0.235 57 R C 2.254 178.175 176.300 -0.633 0.000 1.131 57 R CA 1.058 56.838 56.100 -0.534 0.000 0.960 57 R CB 0.065 29.859 30.300 -0.845 0.000 0.856 57 R HN 0.136 nan 8.270 nan 0.000 0.436 58 R N 0.086 120.247 120.500 -0.564 0.000 2.070 58 R HA -0.076 4.264 4.340 0.000 0.000 0.233 58 R C 2.318 178.246 176.300 -0.620 0.000 1.137 58 R CA 1.151 56.807 56.100 -0.740 0.000 0.945 58 R CB -1.149 28.425 30.300 -1.210 0.000 0.845 58 R HN 0.146 nan 8.270 nan 0.000 0.430 59 V N 1.447 120.991 119.914 -0.616 0.000 2.255 59 V HA -0.290 3.830 4.120 0.000 0.000 0.247 59 V C 2.341 178.390 176.094 -0.075 0.000 1.051 59 V CA 2.198 64.318 62.300 -0.299 0.000 1.018 59 V CB -0.794 30.802 31.823 -0.378 0.000 0.641 59 V HN 0.402 nan 8.190 nan 0.000 0.445 60 Y N 0.548 120.823 120.300 -0.041 0.000 2.352 60 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 60 Y C 2.277 178.211 175.900 0.057 0.000 1.136 60 Y CA 1.307 59.460 58.100 0.088 0.000 1.227 60 Y CB -0.574 38.024 38.460 0.229 0.000 0.991 60 Y HN 0.054 nan 8.280 nan 0.000 0.545 61 K N 0.432 120.401 120.400 -0.718 0.000 2.026 61 K HA -0.125 4.195 4.320 0.000 0.000 0.208 61 K C 2.306 178.776 176.600 -0.217 0.000 1.048 61 K CA 1.457 57.408 56.287 -0.560 0.000 0.929 61 K CB -0.247 31.918 32.500 -0.559 0.000 0.713 61 K HN 0.380 nan 8.250 nan 0.000 0.439 62 S N 1.341 116.956 115.700 -0.141 0.000 2.356 62 S HA -0.079 4.391 4.470 0.000 0.000 0.223 62 S C 1.977 176.551 174.600 -0.043 0.000 1.032 62 S CA 1.142 59.315 58.200 -0.046 0.000 1.005 62 S CB -0.112 63.111 63.200 0.040 0.000 0.867 62 S HN 0.199 nan 8.310 nan 0.000 0.449 63 L N 0.336 121.552 121.223 -0.011 0.000 2.202 63 L HA 0.112 4.452 4.340 0.000 0.000 0.205 63 L C 0.582 177.433 176.870 -0.033 0.000 1.083 63 L CA 0.010 54.848 54.840 -0.005 0.000 0.790 63 L CB -0.373 41.711 42.059 0.042 0.000 0.942 63 L HN 0.262 nan 8.230 nan 0.000 0.452 64 c N 1.177 119.803 118.600 0.045 0.000 2.514 64 c HA 0.331 4.901 4.570 0.000 0.000 0.392 64 c C -1.779 172.199 174.090 -0.187 0.000 1.294 64 c CA -1.386 54.944 56.329 0.001 0.000 1.957 64 c CB -0.021 42.674 42.510 0.308 0.000 2.541 64 c HN 0.068 nan 8.230 nan 0.000 0.569 65 P HA 0.136 nan 4.420 nan 0.000 0.266 65 P C 0.848 177.980 177.300 -0.280 0.000 1.195 65 P CA 0.189 62.978 63.100 -0.519 0.000 0.768 65 P CB 0.409 31.483 31.700 -1.043 0.000 0.838 66 I N 1.407 121.875 120.570 -0.169 0.000 2.264 66 I HA -0.313 3.857 4.170 0.000 0.000 0.248 66 I C 2.116 178.202 176.117 -0.053 0.000 1.111 66 I CA 2.102 63.358 61.300 -0.074 0.000 1.382 66 I CB -0.551 37.414 38.000 -0.058 0.000 1.060 66 I HN 0.410 nan 8.210 nan 0.000 0.418 67 S N -0.346 115.315 115.700 -0.066 0.000 2.423 67 S HA -0.158 4.312 4.470 0.000 0.000 0.231 67 S C 1.622 176.224 174.600 0.003 0.000 1.014 67 S CA 0.414 58.611 58.200 -0.006 0.000 0.965 67 S CB -0.558 62.659 63.200 0.027 0.000 0.785 67 S HN 0.446 nan 8.310 nan 0.000 0.495 68 W N 1.805 122.858 121.300 -0.412 0.000 2.408 68 W HA 0.182 4.842 4.660 0.000 0.000 0.311 68 W C 2.599 178.539 176.519 -0.965 0.000 1.190 68 W CA -0.409 56.417 57.345 -0.866 0.000 1.321 68 W CB -1.354 27.499 29.460 -1.011 0.000 1.143 68 W HN 0.131 nan 8.180 nan 0.000 0.501 69 V N 0.215 119.979 119.914 -0.250 0.000 2.332 69 V HA -0.332 3.788 4.120 0.000 0.000 0.248 69 V C 2.491 178.639 176.094 0.089 0.000 1.055 69 V CA 2.360 64.678 62.300 0.030 0.000 1.038 69 V CB -1.482 30.512 31.823 0.286 0.000 0.651 69 V HN 0.268 nan 8.190 nan 0.000 0.450 70 S N -0.580 115.142 115.700 0.037 0.000 2.368 70 S HA -0.222 4.248 4.470 0.000 0.000 0.225 70 S C 2.064 176.695 174.600 0.051 0.000 1.030 70 S CA 2.339 60.574 58.200 0.059 0.000 0.999 70 S CB -0.409 62.810 63.200 0.032 0.000 0.844 70 S HN 0.689 nan 8.310 nan 0.000 0.459 71 T N 0.923 115.462 114.554 -0.025 0.000 2.777 71 T HA -0.067 4.283 4.350 0.000 0.000 0.266 71 T C 1.328 176.125 174.700 0.161 0.000 1.040 71 T CA 1.241 63.343 62.100 0.003 0.000 1.141 71 T CB -0.346 68.453 68.868 -0.114 0.000 0.868 71 T HN 0.526 nan 8.240 nan 0.000 0.444 72 W N 2.021 123.357 121.300 0.060 0.000 2.381 72 W HA 0.014 4.674 4.660 0.000 0.000 0.301 72 W C 1.982 178.517 176.519 0.027 0.000 1.205 72 W CA 0.196 57.595 57.345 0.090 0.000 1.285 72 W CB -1.176 28.177 29.460 -0.178 0.000 1.133 72 W HN 0.299 nan 8.180 nan 0.000 0.521 73 D N 0.187 120.747 120.400 0.266 0.000 2.097 73 D HA -0.167 4.473 4.640 0.000 0.000 0.195 73 D C 1.509 177.873 176.300 0.107 0.000 0.989 73 D CA 1.740 55.829 54.000 0.150 0.000 0.827 73 D CB -0.663 40.244 40.800 0.179 0.000 0.966 73 D HN 0.052 nan 8.370 nan 0.000 0.456 74 D N 0.161 120.635 120.400 0.123 0.000 2.123 74 D HA -0.106 4.534 4.640 0.000 0.000 0.196 74 D C 2.161 178.529 176.300 0.113 0.000 0.992 74 D CA 0.804 54.864 54.000 0.100 0.000 0.833 74 D CB -0.092 40.762 40.800 0.089 0.000 0.954 74 D HN 0.151 nan 8.370 nan 0.000 0.455 75 R N -0.040 120.564 120.500 0.173 0.000 2.090 75 R HA 0.103 4.443 4.340 0.000 0.000 0.228 75 R C 2.357 178.768 176.300 0.184 0.000 1.110 75 R CA 0.660 56.888 56.100 0.213 0.000 0.973 75 R CB 0.042 30.552 30.300 0.350 0.000 0.869 75 R HN 0.123 nan 8.270 nan 0.000 0.440 76 R N 0.148 120.706 120.500 0.098 0.000 2.096 76 R HA -0.064 4.276 4.340 0.000 0.000 0.235 76 R C 2.255 178.567 176.300 0.020 0.000 1.127 76 R CA 1.369 57.462 56.100 -0.011 0.000 0.968 76 R CB -0.282 29.870 30.300 -0.247 0.000 0.861 76 R HN 0.193 nan 8.270 nan 0.000 0.440 77 A N 0.948 123.787 122.820 0.032 0.000 1.930 77 A HA -0.184 4.136 4.320 0.000 0.000 0.217 77 A C 1.955 179.565 177.584 0.043 0.000 1.175 77 A CA 1.257 53.315 52.037 0.034 0.000 0.627 77 A CB -0.290 18.734 19.000 0.040 0.000 0.815 77 A HN 0.360 nan 8.150 nan 0.000 0.443 78 E N -1.177 119.059 120.200 0.060 0.000 2.358 78 E HA 0.148 4.498 4.350 0.000 0.000 0.195 78 E C 1.121 177.756 176.600 0.058 0.000 1.010 78 E CA 0.628 57.062 56.400 0.057 0.000 0.856 78 E CB -0.156 29.583 29.700 0.065 0.000 0.795 78 E HN 0.715 nan 8.360 nan 0.000 0.504 79 G N 0.863 109.705 108.800 0.071 0.000 2.132 79 G HA2 -0.271 3.689 3.960 0.000 0.000 0.234 79 G HA3 -0.271 3.689 3.960 0.000 0.000 0.234 79 G C 0.758 175.711 174.900 0.089 0.000 0.989 79 G CA 0.761 45.904 45.100 0.072 0.000 0.676 79 G HN 0.412 nan 8.290 nan 0.000 0.522 80 T N -2.461 112.162 114.554 0.116 0.000 3.134 80 T HA 0.501 4.851 4.350 0.000 0.000 0.260 80 T C 0.596 175.388 174.700 0.153 0.000 1.027 80 T CA -0.217 61.947 62.100 0.106 0.000 0.913 80 T CB 0.152 69.070 68.868 0.083 0.000 1.046 80 T HN 0.708 nan 8.240 nan 0.000 0.553 81 F N 5.283 125.258 119.950 0.042 0.000 2.533 81 F HA 0.307 4.834 4.527 0.000 0.000 0.378 81 F C -0.791 175.032 175.800 0.039 0.000 1.070 81 F CA -2.575 55.455 58.000 0.050 0.000 1.172 81 F CB 1.116 40.135 39.000 0.031 0.000 1.085 81 F HN -0.031 nan 8.300 nan 0.000 0.552 82 P HA 0.016 nan 4.420 nan 0.000 0.223 82 P C 0.591 177.707 177.300 -0.305 0.000 1.151 82 P CA 0.568 63.492 63.100 -0.295 0.000 0.787 82 P CB -0.033 31.506 31.700 -0.270 0.000 0.788 83 G N 0.603 109.009 108.800 -0.657 0.000 2.572 83 G HA2 0.189 4.149 3.960 0.000 0.000 0.261 83 G HA3 0.189 4.149 3.960 0.000 0.000 0.261 83 G C -0.653 174.243 174.900 -0.007 0.000 1.197 83 G CA -0.470 44.473 45.100 -0.262 0.000 0.870 83 G HN 0.039 nan 8.290 nan 0.000 0.548 84 K N 0.542 120.944 120.400 0.004 0.000 2.285 84 K HA 0.449 4.769 4.320 0.000 0.000 0.286 84 K C -0.131 176.468 176.600 -0.001 0.000 1.072 84 K CA -0.013 56.281 56.287 0.012 0.000 0.913 84 K CB 0.489 32.982 32.500 -0.012 0.000 1.067 84 K HN 0.326 nan 8.250 nan 0.000 0.479 85 I N 0.000 120.579 120.570 0.015 0.000 2.984 85 I HA 0.000 4.170 4.170 0.000 0.000 0.288 85 I CA 0.000 61.272 61.300 -0.046 0.000 1.566 85 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 85 I HN 0.000 nan 8.210 nan 0.000 0.494