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 2xok_1_H DATA FIRST_RESID 12 DATA SEQUENCE LQFALPHETL YSXXEVTQVN LPAKSGRIGV LANHVPTVEQ LLPGVVEVME DATA SEQUENCE GSNSKKFFIS GGFATVQPDS QLCVTAIEAX PLESFSXENI KNLLAEAKKN DATA SEQUENCE VSSSXXREAA EAAIQVEVLE NLQSV 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.910 176.870 0.067 0.000 1.165 12 L CA 0.000 54.874 54.840 0.056 0.000 0.813 12 L CB 0.000 42.094 42.059 0.059 0.000 0.961 13 Q N 1.285 121.150 119.800 0.108 0.000 2.798 13 Q HA 0.475 4.814 4.340 -0.002 0.000 0.250 13 Q C -1.577 174.557 176.000 0.222 0.000 1.006 13 Q CA -0.079 55.794 55.803 0.117 0.000 0.759 13 Q CB 2.010 30.792 28.738 0.074 0.000 1.201 13 Q HN 0.236 nan 8.270 nan 0.000 0.486 14 F N 1.119 121.073 119.950 0.008 0.000 3.484 14 F HA 0.446 4.973 4.527 -0.001 0.000 0.332 14 F C -2.047 173.724 175.800 -0.048 0.000 0.972 14 F CA -0.894 57.099 58.000 -0.011 0.000 1.503 14 F CB 0.011 39.027 39.000 0.026 0.000 1.805 14 F HN 0.283 nan 8.300 nan 0.000 0.848 15 A N 4.587 127.324 122.820 -0.139 0.000 2.356 15 A HA 0.960 5.279 4.320 -0.002 0.000 0.310 15 A C -1.168 176.225 177.584 -0.318 0.000 1.075 15 A CA -0.049 51.827 52.037 -0.269 0.000 0.746 15 A CB 0.990 19.918 19.000 -0.120 0.000 1.221 15 A HN 1.793 nan 8.150 nan 0.000 0.443 16 L N 2.212 123.174 121.223 -0.435 0.000 2.375 16 L HA 0.815 5.154 4.340 -0.002 0.000 0.268 16 L C -1.560 175.081 176.870 -0.382 0.000 1.058 16 L CA -1.763 52.813 54.840 -0.439 0.000 0.803 16 L CB -0.202 41.449 42.059 -0.681 0.000 1.212 16 L HN 0.623 nan 8.230 nan 0.000 0.451 17 P HA -0.054 nan 4.420 nan 0.000 0.220 17 P C 0.973 178.197 177.300 -0.127 0.000 1.152 17 P CA 1.975 64.988 63.100 -0.145 0.000 0.812 17 P CB -0.021 31.660 31.700 -0.032 0.000 0.792 18 H N -1.013 118.025 119.070 -0.053 0.000 2.431 18 H HA 0.213 4.768 4.556 -0.002 0.000 0.295 18 H C 0.588 175.877 175.328 -0.064 0.000 1.038 18 H CA 0.321 56.339 56.048 -0.049 0.000 1.360 18 H CB -0.420 29.319 29.762 -0.038 0.000 1.433 18 H HN 0.086 nan 8.280 nan 0.000 0.536 19 E N 1.417 121.365 120.200 -0.419 0.000 2.244 19 E HA 0.262 4.611 4.350 -0.002 0.000 0.260 19 E C -0.890 175.509 176.600 -0.334 0.000 0.884 19 E CA -0.840 55.423 56.400 -0.229 0.000 0.777 19 E CB 1.366 31.032 29.700 -0.056 0.000 1.197 19 E HN 0.382 nan 8.360 nan 0.000 0.416 20 T N 2.024 116.434 114.554 -0.240 0.000 2.875 20 T HA 0.480 4.829 4.350 -0.002 0.000 0.284 20 T C 0.458 175.001 174.700 -0.262 0.000 0.995 20 T CA -0.618 61.324 62.100 -0.264 0.000 1.060 20 T CB 1.051 69.819 68.868 -0.166 0.000 0.967 20 T HN 0.502 nan 8.240 nan 0.000 0.476 21 L N 1.263 122.281 121.223 -0.342 0.000 2.864 21 L HA 0.454 4.793 4.340 -0.002 0.000 0.177 21 L C 0.348 177.125 176.870 -0.155 0.000 1.341 21 L CA -0.450 54.199 54.840 -0.320 0.000 0.892 21 L CB -0.091 41.648 42.059 -0.534 0.000 1.290 21 L HN 0.603 nan 8.230 nan 0.000 0.545 22 Y N -0.624 119.699 120.300 0.038 0.000 2.408 22 Y HA 0.341 4.890 4.550 -0.001 0.000 0.324 22 Y C 0.530 176.477 175.900 0.079 0.000 1.302 22 Y CA -0.145 58.030 58.100 0.124 0.000 1.384 22 Y CB 1.353 39.955 38.460 0.237 0.000 1.367 22 Y HN 0.005 nan 8.280 nan 0.000 0.525 27 V N 0.985 120.900 119.914 0.002 0.000 2.760 27 V HA 0.782 4.901 4.120 -0.002 0.000 0.309 27 V C 1.117 177.192 176.094 -0.030 0.000 1.077 27 V CA -0.047 62.232 62.300 -0.034 0.000 0.910 27 V CB 1.650 33.420 31.823 -0.088 0.000 1.008 27 V HN 1.265 nan 8.190 nan 0.000 0.424 28 T N -0.785 113.749 114.554 -0.033 0.000 3.015 28 T HA 0.251 4.600 4.350 -0.002 0.000 0.250 28 T C 0.370 175.049 174.700 -0.035 0.000 1.057 28 T CA 0.523 62.609 62.100 -0.024 0.000 1.066 28 T CB 0.206 69.067 68.868 -0.012 0.000 0.959 28 T HN 0.812 nan 8.240 nan 0.000 0.488 29 Q N 0.712 120.477 119.800 -0.058 0.000 2.429 29 Q HA 0.514 4.853 4.340 -0.002 0.000 0.247 29 Q C -2.348 173.589 176.000 -0.105 0.000 0.915 29 Q CA -0.782 54.980 55.803 -0.068 0.000 0.971 29 Q CB 1.838 30.547 28.738 -0.047 0.000 1.468 29 Q HN 0.157 nan 8.270 nan 0.000 0.439 30 V N 2.672 122.509 119.914 -0.128 0.000 2.459 30 V HA 0.649 4.768 4.120 -0.002 0.000 0.295 30 V C -0.633 175.376 176.094 -0.142 0.000 1.029 30 V CA -0.874 61.327 62.300 -0.164 0.000 0.874 30 V CB 1.656 33.352 31.823 -0.213 0.000 0.985 30 V HN 0.775 nan 8.190 nan 0.000 0.438 31 N N 4.216 122.841 118.700 -0.125 0.000 2.372 31 N HA 0.825 5.564 4.740 -0.002 0.000 0.291 31 N C -0.984 174.459 175.510 -0.112 0.000 1.024 31 N CA -0.405 52.585 53.050 -0.100 0.000 0.873 31 N CB 1.876 40.324 38.487 -0.065 0.000 1.206 31 N HN 0.662 nan 8.380 nan 0.000 0.486 32 L N 1.339 122.496 121.223 -0.109 0.000 2.371 32 L HA 0.673 5.012 4.340 -0.002 0.000 0.262 32 L C -2.415 174.399 176.870 -0.092 0.000 1.006 32 L CA -1.969 52.800 54.840 -0.117 0.000 0.818 32 L CB 2.851 44.825 42.059 -0.142 0.000 1.354 32 L HN 0.341 nan 8.230 nan 0.000 0.415 33 P HA 0.309 nan 4.420 nan 0.000 0.238 33 P C -0.456 176.786 177.300 -0.097 0.000 1.758 33 P CA -0.239 62.810 63.100 -0.086 0.000 1.142 33 P CB 1.124 32.766 31.700 -0.095 0.000 1.722 34 A N 3.182 125.950 122.820 -0.088 0.000 2.256 34 A HA 0.432 4.751 4.320 -0.002 0.000 0.276 34 A C 1.998 179.522 177.584 -0.100 0.000 1.259 34 A CA 0.549 52.526 52.037 -0.100 0.000 0.813 34 A CB -0.408 18.544 19.000 -0.080 0.000 1.200 34 A HN 0.329 nan 8.150 nan 0.000 0.506 35 K N -0.828 119.505 120.400 -0.112 0.000 2.002 35 K HA 0.213 4.532 4.320 -0.002 0.000 0.209 35 K C 1.311 177.872 176.600 -0.064 0.000 1.048 35 K CA 2.175 58.400 56.287 -0.103 0.000 0.930 35 K CB -1.465 30.968 32.500 -0.112 0.000 0.714 35 K HN 1.844 nan 8.250 nan 0.000 0.438 36 S N 0.449 116.120 115.700 -0.050 0.000 2.512 36 S HA 0.558 5.027 4.470 -0.002 0.000 0.291 36 S C 0.736 175.319 174.600 -0.029 0.000 1.151 36 S CA -0.079 58.101 58.200 -0.032 0.000 1.120 36 S CB -0.690 62.497 63.200 -0.022 0.000 1.029 36 S HN 1.674 nan 8.310 nan 0.000 0.485 37 G N 2.227 111.009 108.800 -0.029 0.000 2.901 37 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.654 37 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.654 37 G C -0.207 174.675 174.900 -0.030 0.000 1.550 37 G CA -0.803 44.282 45.100 -0.024 0.000 0.978 37 G HN 0.932 nan 8.290 nan 0.000 0.566 38 R N -0.558 119.926 120.500 -0.026 0.000 2.756 38 R HA 0.407 4.746 4.340 -0.002 0.000 0.264 38 R C 0.953 177.235 176.300 -0.030 0.000 1.026 38 R CA 1.130 57.211 56.100 -0.032 0.000 1.121 38 R CB 0.058 30.344 30.300 -0.025 0.000 0.999 38 R HN 0.736 nan 8.270 nan 0.000 0.449 39 I N -2.932 117.612 120.570 -0.043 0.000 3.191 39 I HA 0.640 4.810 4.170 -0.002 0.000 0.313 39 I C -0.307 175.774 176.117 -0.061 0.000 1.193 39 I CA -1.281 59.998 61.300 -0.036 0.000 0.968 39 I CB 2.542 40.525 38.000 -0.029 0.000 1.262 39 I HN 0.547 nan 8.210 nan 0.000 0.456 40 G N 2.193 110.963 108.800 -0.049 0.000 2.730 40 G HA2 0.600 4.559 3.960 -0.002 0.000 0.291 40 G HA3 0.600 4.559 3.960 -0.002 0.000 0.291 40 G C -0.788 174.038 174.900 -0.124 0.000 1.456 40 G CA -0.551 44.504 45.100 -0.076 0.000 0.996 40 G HN 0.469 nan 8.290 nan 0.000 0.528 41 V N 2.436 122.196 119.914 -0.256 0.000 2.881 41 V HA 0.624 4.743 4.120 -0.002 0.000 0.303 41 V C 0.435 176.454 176.094 -0.125 0.000 1.070 41 V CA -0.299 61.754 62.300 -0.412 0.000 1.074 41 V CB 1.323 32.890 31.823 -0.427 0.000 1.012 41 V HN 0.661 nan 8.190 nan 0.000 0.482 42 L N 0.867 122.087 121.223 -0.003 0.000 2.600 42 L HA 0.569 4.908 4.340 -0.002 0.000 0.257 42 L C 1.263 178.164 176.870 0.053 0.000 1.048 42 L CA -0.156 54.705 54.840 0.034 0.000 0.869 42 L CB 1.752 43.847 42.059 0.060 0.000 1.482 42 L HN 0.665 nan 8.230 nan 0.000 0.408 43 A N 0.771 123.607 122.820 0.027 0.000 1.968 43 A HA -0.230 4.089 4.320 -0.002 0.000 0.227 43 A C 0.749 178.353 177.584 0.033 0.000 1.381 43 A CA 2.231 54.281 52.037 0.022 0.000 0.697 43 A CB -0.638 18.371 19.000 0.014 0.000 0.836 43 A HN 0.658 nan 8.150 nan 0.000 0.497 44 N N -1.376 117.351 118.700 0.044 0.000 2.346 44 N HA 0.411 5.150 4.740 -0.002 0.000 0.289 44 N C -1.402 174.160 175.510 0.085 0.000 1.027 44 N CA -0.286 52.794 53.050 0.050 0.000 0.864 44 N CB 1.345 39.844 38.487 0.020 0.000 1.370 44 N HN 0.562 nan 8.380 nan 0.000 0.481 45 H N 0.564 119.627 119.070 -0.012 0.000 2.946 45 H HA 0.394 4.949 4.556 -0.002 0.000 0.365 45 H C -0.743 174.579 175.328 -0.009 0.000 1.197 45 H CA -0.545 55.496 56.048 -0.013 0.000 1.131 45 H CB 1.864 31.615 29.762 -0.018 0.000 1.849 45 H HN 0.197 nan 8.280 nan 0.000 0.555 46 V N 1.664 121.371 119.914 -0.346 0.000 2.572 46 V HA 0.234 4.353 4.120 -0.002 0.000 0.291 46 V C -2.423 173.761 176.094 0.151 0.000 1.039 46 V CA -1.712 60.536 62.300 -0.086 0.000 1.055 46 V CB 0.103 31.825 31.823 -0.167 0.000 0.969 46 V HN 0.561 nan 8.190 nan 0.000 0.482 47 P HA 0.230 nan 4.420 nan 0.000 0.261 47 P C -0.247 177.102 177.300 0.081 0.000 1.203 47 P CA 0.749 63.898 63.100 0.081 0.000 0.767 47 P CB 0.109 31.835 31.700 0.043 0.000 0.785 48 T N 1.574 116.182 114.554 0.090 0.000 2.923 48 T HA 0.457 4.806 4.350 -0.002 0.000 0.311 48 T C -0.766 173.979 174.700 0.075 0.000 1.183 48 T CA -0.701 61.448 62.100 0.081 0.000 1.020 48 T CB 1.641 70.570 68.868 0.102 0.000 1.165 48 T HN 0.215 nan 8.240 nan 0.000 0.482 49 V N -0.819 119.149 119.914 0.090 0.000 2.513 49 V HA 1.009 5.128 4.120 -0.002 0.000 0.299 49 V C -0.593 175.568 176.094 0.113 0.000 1.035 49 V CA -0.064 62.323 62.300 0.145 0.000 0.889 49 V CB 0.807 32.751 31.823 0.201 0.000 0.988 49 V HN 1.313 nan 8.190 nan 0.000 0.440 50 E N 3.253 123.489 120.200 0.059 0.000 2.321 50 E HA 0.606 4.955 4.350 -0.002 0.000 0.278 50 E C -0.749 175.587 176.600 -0.439 0.000 0.902 50 E CA -0.984 55.348 56.400 -0.114 0.000 0.758 50 E CB 1.575 31.221 29.700 -0.089 0.000 1.213 50 E HN 0.932 nan 8.360 nan 0.000 0.426 51 Q N 0.330 119.718 119.800 -0.686 0.000 2.315 51 Q HA 0.377 4.716 4.340 -0.002 0.000 0.289 51 Q C -0.200 175.518 176.000 -0.470 0.000 1.044 51 Q CA 0.402 55.657 55.803 -0.912 0.000 0.920 51 Q CB 0.294 28.711 28.738 -0.535 0.000 1.214 51 Q HN 0.608 nan 8.270 nan 0.000 0.392 52 L N 2.561 123.551 121.223 -0.389 0.000 2.265 52 L HA 0.494 4.833 4.340 -0.002 0.000 0.289 52 L C 0.153 176.922 176.870 -0.168 0.000 1.033 52 L CA -0.706 54.005 54.840 -0.213 0.000 0.814 52 L CB 0.250 42.223 42.059 -0.145 0.000 1.203 52 L HN 0.555 nan 8.230 nan 0.000 0.423 53 L N 3.984 125.121 121.223 -0.144 0.000 2.464 53 L HA 0.423 4.762 4.340 -0.002 0.000 0.264 53 L C -1.973 174.817 176.870 -0.133 0.000 1.199 53 L CA -1.488 53.284 54.840 -0.114 0.000 0.818 53 L CB -0.958 41.048 42.059 -0.088 0.000 1.102 53 L HN 0.462 nan 8.230 nan 0.000 0.473 54 P HA 0.367 nan 4.420 nan 0.000 0.258 54 P C 0.292 177.416 177.300 -0.293 0.000 1.563 54 P CA 1.005 64.000 63.100 -0.174 0.000 1.241 54 P CB -0.302 31.374 31.700 -0.039 0.000 1.811 55 G N 0.530 109.032 108.800 -0.498 0.000 2.600 55 G HA2 0.551 4.510 3.960 -0.002 0.000 0.293 55 G HA3 0.551 4.510 3.960 -0.002 0.000 0.293 55 G C -0.687 173.923 174.900 -0.483 0.000 1.408 55 G CA -0.464 44.345 45.100 -0.486 0.000 0.782 55 G HN 0.354 nan 8.290 nan 0.000 0.482 56 V N -0.977 118.880 119.914 -0.096 0.000 3.139 56 V HA 0.569 4.688 4.120 -0.002 0.000 0.307 56 V C 0.531 176.636 176.094 0.018 0.000 1.095 56 V CA 0.313 62.660 62.300 0.078 0.000 1.160 56 V CB 0.738 32.679 31.823 0.198 0.000 1.003 56 V HN 0.900 nan 8.190 nan 0.000 0.489 57 V N 2.748 122.713 119.914 0.085 0.000 3.182 57 V HA 0.864 4.983 4.120 -0.002 0.000 0.308 57 V C -0.510 175.636 176.094 0.087 0.000 1.240 57 V CA -0.538 61.793 62.300 0.051 0.000 1.063 57 V CB 1.929 33.775 31.823 0.038 0.000 1.076 57 V HN 1.175 nan 8.190 nan 0.000 0.446 58 E N -0.144 120.071 120.200 0.024 0.000 2.363 58 E HA 0.730 5.079 4.350 -0.002 0.000 0.281 58 E C -1.807 174.757 176.600 -0.061 0.000 0.953 58 E CA -0.483 55.916 56.400 -0.001 0.000 0.778 58 E CB 2.244 31.919 29.700 -0.041 0.000 1.220 58 E HN 0.908 nan 8.360 nan 0.000 0.431 59 V N 2.804 122.683 119.914 -0.058 0.000 3.096 59 V HA 0.803 4.922 4.120 -0.002 0.000 0.319 59 V C -0.282 175.748 176.094 -0.106 0.000 1.082 59 V CA -0.577 61.609 62.300 -0.190 0.000 1.022 59 V CB 1.887 33.425 31.823 -0.475 0.000 1.103 59 V HN 0.657 nan 8.190 nan 0.000 0.455 60 M N 1.412 120.943 119.600 -0.114 0.000 2.484 60 M HA 0.523 5.002 4.480 -0.002 0.000 0.289 60 M C -1.223 175.062 176.300 -0.025 0.000 1.206 60 M CA -0.131 55.138 55.300 -0.051 0.000 0.892 60 M CB 2.227 34.795 32.600 -0.053 0.000 1.712 60 M HN 0.868 nan 8.290 nan 0.000 0.462 61 E N 1.050 121.255 120.200 0.007 0.000 4.230 61 E HA 0.429 4.778 4.350 -0.002 0.000 0.218 61 E C 0.540 177.152 176.600 0.019 0.000 1.140 61 E CA 0.214 56.628 56.400 0.025 0.000 1.405 61 E CB 0.925 30.661 29.700 0.060 0.000 1.193 61 E HN 1.112 nan 8.360 nan 0.000 0.423 62 G N 1.516 110.321 108.800 0.007 0.000 3.642 62 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.205 62 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.205 62 G C 0.621 175.523 174.900 0.003 0.000 1.526 62 G CA 0.180 45.284 45.100 0.007 0.000 1.097 62 G HN 0.594 nan 8.290 nan 0.000 0.596 63 S N 0.019 115.722 115.700 0.006 0.000 2.949 63 S HA 0.421 4.890 4.470 -0.002 0.000 0.246 63 S C -0.617 173.986 174.600 0.004 0.000 0.899 63 S CA -0.003 58.198 58.200 0.002 0.000 1.091 63 S CB 0.159 63.361 63.200 0.003 0.000 1.199 63 S HN 0.577 nan 8.310 nan 0.000 0.507 64 N N 2.528 121.232 118.700 0.007 0.000 2.457 64 N HA 0.521 5.260 4.740 -0.002 0.000 0.250 64 N C -0.675 174.837 175.510 0.003 0.000 0.982 64 N CA 0.281 53.339 53.050 0.014 0.000 0.941 64 N CB 1.673 40.181 38.487 0.036 0.000 1.120 64 N HN 0.670 nan 8.380 nan 0.000 0.505 65 S N 1.737 117.433 115.700 -0.007 0.000 2.422 65 S HA 0.565 5.034 4.470 -0.002 0.000 0.298 65 S C 0.284 174.857 174.600 -0.045 0.000 1.118 65 S CA -0.546 57.638 58.200 -0.026 0.000 1.083 65 S CB 0.192 63.376 63.200 -0.027 0.000 0.971 65 S HN 0.679 nan 8.310 nan 0.000 0.478 66 K N 1.238 121.591 120.400 -0.078 0.000 2.716 66 K HA 0.772 5.091 4.320 -0.002 0.000 0.249 66 K C -0.619 175.765 176.600 -0.361 0.000 1.004 66 K CA -0.324 55.853 56.287 -0.183 0.000 0.968 66 K CB 0.093 32.538 32.500 -0.092 0.000 1.214 66 K HN 1.225 nan 8.250 nan 0.000 0.476 67 K N 2.009 122.192 120.400 -0.362 0.000 2.206 67 K HA 0.915 5.234 4.320 -0.002 0.000 0.264 67 K C -0.752 175.618 176.600 -0.383 0.000 0.967 67 K CA -0.555 55.562 56.287 -0.283 0.000 0.844 67 K CB 0.354 32.801 32.500 -0.089 0.000 1.099 67 K HN 0.545 nan 8.250 nan 0.000 0.441 68 F N 0.685 120.725 119.950 0.149 0.000 2.523 68 F HA 0.703 5.229 4.527 -0.001 0.000 0.329 68 F C 0.285 176.221 175.800 0.227 0.000 1.061 68 F CA -1.316 56.803 58.000 0.199 0.000 0.967 68 F CB 1.459 40.612 39.000 0.254 0.000 1.218 68 F HN 0.598 nan 8.300 nan 0.000 0.480 69 F N 1.501 121.618 119.950 0.277 0.000 2.364 69 F HA 0.796 5.322 4.527 -0.002 0.000 0.316 69 F C -0.372 175.548 175.800 0.200 0.000 1.133 69 F CA -0.978 57.132 58.000 0.183 0.000 1.051 69 F CB 0.776 39.848 39.000 0.121 0.000 1.342 69 F HN 0.299 nan 8.300 nan 0.000 0.507 70 I N -0.505 119.848 120.570 -0.361 0.000 3.099 70 I HA 0.101 4.270 4.170 -0.002 0.000 0.308 70 I C 0.080 176.037 176.117 -0.266 0.000 1.405 70 I CA -0.109 61.085 61.300 -0.176 0.000 0.953 70 I CB 2.282 40.228 38.000 -0.091 0.000 1.324 70 I HN 0.578 nan 8.210 nan 0.000 0.495 71 S N 1.100 116.757 115.700 -0.071 0.000 2.456 71 S HA 0.621 5.090 4.470 -0.002 0.000 0.224 71 S C 0.621 175.187 174.600 -0.057 0.000 1.035 71 S CA 0.415 58.602 58.200 -0.021 0.000 0.940 71 S CB 0.709 63.934 63.200 0.042 0.000 0.799 71 S HN 1.523 nan 8.310 nan 0.000 0.508 72 G N -1.218 107.544 108.800 -0.063 0.000 2.357 72 G HA2 0.500 4.459 3.960 -0.002 0.000 0.643 72 G HA3 0.500 4.459 3.960 -0.002 0.000 0.643 72 G C -0.197 174.695 174.900 -0.015 0.000 1.358 72 G CA -0.460 44.603 45.100 -0.062 0.000 0.986 72 G HN 1.436 nan 8.290 nan 0.000 0.620 73 G N -1.316 107.466 108.800 -0.031 0.000 2.579 73 G HA2 0.577 4.536 3.960 -0.002 0.000 0.080 73 G HA3 0.577 4.536 3.960 -0.002 0.000 0.080 73 G C -1.570 173.331 174.900 0.001 0.000 1.040 73 G CA 0.172 45.310 45.100 0.062 0.000 1.118 73 G HN 1.400 nan 8.290 nan 0.000 0.485 74 F N 1.204 121.152 119.950 -0.003 0.000 2.578 74 F HA 0.771 5.297 4.527 -0.001 0.000 0.311 74 F C 0.374 176.166 175.800 -0.014 0.000 1.094 74 F CA 0.001 57.996 58.000 -0.009 0.000 0.923 74 F CB 2.573 41.570 39.000 -0.004 0.000 1.230 74 F HN 0.748 nan 8.300 nan 0.000 0.450 75 A N 1.370 124.258 122.820 0.113 0.000 2.337 75 A HA 0.777 5.096 4.320 -0.002 0.000 0.331 75 A C -0.725 176.929 177.584 0.116 0.000 1.137 75 A CA -0.616 51.459 52.037 0.064 0.000 0.807 75 A CB 1.557 20.535 19.000 -0.038 0.000 1.250 75 A HN 0.648 nan 8.150 nan 0.000 0.468 76 T N 1.389 115.983 114.554 0.065 0.000 3.348 76 T HA 0.434 4.783 4.350 -0.002 0.000 0.328 76 T C -1.109 173.606 174.700 0.025 0.000 0.913 76 T CA -0.300 61.837 62.100 0.062 0.000 1.043 76 T CB -0.097 68.812 68.868 0.069 0.000 1.021 76 T HN 0.657 nan 8.240 nan 0.000 0.461 77 V N 5.092 125.017 119.914 0.019 0.000 2.508 77 V HA 0.381 4.500 4.120 -0.002 0.000 0.281 77 V C 0.606 176.722 176.094 0.037 0.000 1.041 77 V CA -0.329 61.981 62.300 0.018 0.000 1.016 77 V CB 1.100 32.949 31.823 0.043 0.000 0.984 77 V HN 0.801 nan 8.190 nan 0.000 0.478 78 Q N 6.423 126.240 119.800 0.028 0.000 2.214 78 Q HA 0.386 4.725 4.340 -0.002 0.000 0.251 78 Q C -1.761 174.257 176.000 0.029 0.000 0.936 78 Q CA -1.754 54.064 55.803 0.026 0.000 0.894 78 Q CB 1.667 30.416 28.738 0.018 0.000 1.252 78 Q HN 0.334 nan 8.270 nan 0.000 0.448 79 P HA -0.144 nan 4.420 nan 0.000 0.215 79 P C 0.228 177.539 177.300 0.017 0.000 1.153 79 P CA 1.291 64.402 63.100 0.019 0.000 0.853 79 P CB 0.124 31.832 31.700 0.013 0.000 0.788 80 D N -1.209 119.200 120.400 0.015 0.000 2.392 80 D HA -0.086 4.553 4.640 -0.002 0.000 0.228 80 D C 0.841 177.150 176.300 0.015 0.000 1.003 80 D CA 1.274 55.282 54.000 0.013 0.000 0.917 80 D CB -0.581 40.226 40.800 0.011 0.000 0.890 80 D HN 0.147 nan 8.370 nan 0.000 0.532 81 S N -3.275 112.437 115.700 0.020 0.000 2.488 81 S HA -0.227 4.242 4.470 -0.002 0.000 0.258 81 S C 0.625 175.234 174.600 0.016 0.000 1.281 81 S CA 1.329 59.543 58.200 0.023 0.000 1.334 81 S CB -2.264 60.949 63.200 0.022 0.000 1.647 81 S HN 0.983 nan 8.310 nan 0.000 0.635 82 Q N 0.801 120.609 119.800 0.013 0.000 2.296 82 Q HA 0.651 4.990 4.340 -0.002 0.000 0.262 82 Q C -0.352 175.649 176.000 0.001 0.000 0.981 82 Q CA 0.497 56.305 55.803 0.008 0.000 0.905 82 Q CB 0.682 29.428 28.738 0.014 0.000 1.186 82 Q HN 1.155 nan 8.270 nan 0.000 0.399 83 L N 2.384 123.597 121.223 -0.016 0.000 2.276 83 L HA 0.622 4.961 4.340 -0.002 0.000 0.286 83 L C -0.873 175.987 176.870 -0.017 0.000 1.061 83 L CA -0.542 54.278 54.840 -0.035 0.000 0.807 83 L CB 1.264 43.272 42.059 -0.086 0.000 1.177 83 L HN 0.760 nan 8.230 nan 0.000 0.429 84 C N 5.507 124.807 119.300 0.001 0.000 2.298 84 C HA 0.704 5.163 4.460 -0.002 0.000 0.323 84 C C -0.233 174.782 174.990 0.042 0.000 1.284 84 C CA -0.966 58.073 59.018 0.034 0.000 1.577 84 C CB 0.608 28.372 27.740 0.040 0.000 2.249 84 C HN 0.684 nan 8.230 nan 0.000 0.497 85 V N 2.006 121.964 119.914 0.074 0.000 2.487 85 V HA 0.858 4.977 4.120 -0.002 0.000 0.298 85 V C -0.293 175.976 176.094 0.291 0.000 1.028 85 V CA -0.196 62.158 62.300 0.091 0.000 0.860 85 V CB 1.416 33.142 31.823 -0.161 0.000 0.991 85 V HN 0.825 nan 8.190 nan 0.000 0.427 86 T N 3.075 117.753 114.554 0.206 0.000 2.879 86 T HA 0.925 5.274 4.350 -0.002 0.000 0.290 86 T C -0.024 174.762 174.700 0.143 0.000 0.993 86 T CA -0.002 62.196 62.100 0.165 0.000 0.975 86 T CB 1.671 70.606 68.868 0.112 0.000 0.981 86 T HN 1.454 nan 8.240 nan 0.000 0.439 87 A N 2.106 124.984 122.820 0.097 0.000 2.533 87 A HA 0.921 5.240 4.320 -0.002 0.000 0.293 87 A C 0.044 177.630 177.584 0.004 0.000 1.228 87 A CA -0.823 51.251 52.037 0.061 0.000 0.689 87 A CB 0.606 19.656 19.000 0.084 0.000 1.303 87 A HN 0.718 nan 8.150 nan 0.000 0.444 88 I N -0.678 119.905 120.570 0.021 0.000 3.325 88 I HA 0.172 4.341 4.170 -0.002 0.000 0.237 88 I C 0.393 176.559 176.117 0.081 0.000 1.068 88 I CA 0.372 61.692 61.300 0.035 0.000 1.511 88 I CB -0.005 38.033 38.000 0.062 0.000 1.409 88 I HN 0.516 nan 8.210 nan 0.000 0.464 89 E N 1.086 121.359 120.200 0.122 0.000 2.222 89 E HA 0.711 5.060 4.350 -0.002 0.000 0.267 89 E C -0.912 175.776 176.600 0.147 0.000 0.963 89 E CA -0.435 56.077 56.400 0.186 0.000 0.837 89 E CB 2.426 32.222 29.700 0.159 0.000 1.183 89 E HN 0.302 nan 8.360 nan 0.000 0.403 93 L N 0.767 121.990 121.223 0.000 0.000 1.958 93 L HA 0.509 4.848 4.340 -0.002 0.000 0.215 93 L C 2.130 179.015 176.870 0.024 0.000 1.146 93 L CA 1.888 56.740 54.840 0.019 0.000 1.182 93 L CB -1.852 40.192 42.059 -0.025 0.000 1.060 93 L HN 0.702 nan 8.230 nan 0.000 0.623 94 E N 0.136 120.336 120.200 -0.001 0.000 2.418 94 E HA 0.224 4.573 4.350 -0.002 0.000 0.197 94 E C 1.964 178.563 176.600 -0.002 0.000 1.026 94 E CA 1.187 57.581 56.400 -0.010 0.000 0.862 94 E CB -1.267 28.423 29.700 -0.017 0.000 0.799 94 E HN 1.386 nan 8.360 nan 0.000 0.518 95 S N -1.818 113.886 115.700 0.006 0.000 2.906 95 S HA 0.502 4.971 4.470 -0.002 0.000 0.234 95 S C 1.073 175.690 174.600 0.028 0.000 0.973 95 S CA 0.674 58.882 58.200 0.013 0.000 1.036 95 S CB -1.129 62.078 63.200 0.013 0.000 0.798 95 S HN 1.081 nan 8.310 nan 0.000 0.498 96 F N -0.907 119.060 119.950 0.028 0.000 1.868 96 F HA 0.741 5.267 4.527 -0.002 0.000 0.245 96 F C 1.198 177.008 175.800 0.017 0.000 1.114 96 F CA 0.457 58.481 58.000 0.040 0.000 1.261 96 F CB -0.572 38.477 39.000 0.082 0.000 1.620 96 F HN 0.577 nan 8.300 nan 0.000 0.567 100 N N 0.727 119.416 118.700 -0.019 0.000 2.333 100 N HA 0.327 5.066 4.740 -0.002 0.000 0.178 100 N C 2.471 177.972 175.510 -0.015 0.000 1.018 100 N CA 2.921 55.962 53.050 -0.015 0.000 0.882 100 N CB -0.787 nan 38.487 nan 0.000 0.984 100 N HN 1.469 nan 8.380 nan 0.000 0.434 101 I N 0.772 121.332 120.570 -0.016 0.000 2.208 101 I HA 0.013 4.182 4.170 -0.002 0.000 0.245 101 I C 2.886 178.992 176.117 -0.019 0.000 1.097 101 I CA 2.879 64.170 61.300 -0.016 0.000 1.363 101 I CB -1.875 36.115 38.000 -0.016 0.000 1.051 101 I HN 0.817 nan 8.210 nan 0.000 0.413 102 K N 0.733 121.117 120.400 -0.027 0.000 2.031 102 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 102 K C 2.259 178.845 176.600 -0.023 0.000 1.049 102 K CA 2.251 58.519 56.287 -0.033 0.000 0.939 102 K CB -2.264 30.205 32.500 -0.051 0.000 0.717 102 K HN 1.084 nan 8.250 nan 0.000 0.438 103 N N 0.782 119.470 118.700 -0.020 0.000 2.025 103 N HA 0.012 4.752 4.740 -0.002 0.000 0.194 103 N C 2.546 178.050 175.510 -0.010 0.000 1.044 103 N CA 3.264 56.306 53.050 -0.015 0.000 0.851 103 N CB -1.353 37.126 38.487 -0.014 0.000 1.036 103 N HN 0.889 nan 8.380 nan 0.000 0.422 104 L N 0.294 121.512 121.223 -0.009 0.000 2.127 104 L HA 0.323 4.662 4.340 -0.002 0.000 0.211 104 L C 3.406 180.273 176.870 -0.005 0.000 1.089 104 L CA 2.858 57.694 54.840 -0.006 0.000 0.757 104 L CB -1.989 40.067 42.059 -0.006 0.000 0.899 104 L HN 0.957 nan 8.230 nan 0.000 0.434 105 L N -1.539 119.681 121.223 -0.006 0.000 2.072 105 L HA 0.367 4.706 4.340 -0.002 0.000 0.205 105 L C 3.040 179.909 176.870 -0.001 0.000 1.079 105 L CA 2.514 57.353 54.840 -0.003 0.000 0.752 105 L CB -1.940 40.118 42.059 -0.003 0.000 0.906 105 L HN 0.834 nan 8.230 nan 0.000 0.436 106 A N -0.152 122.666 122.820 -0.004 0.000 1.940 106 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 106 A C 2.442 180.026 177.584 -0.000 0.000 1.176 106 A CA 2.702 54.738 52.037 -0.002 0.000 0.631 106 A CB -1.017 17.979 19.000 -0.006 0.000 0.814 106 A HN 1.004 nan 8.150 nan 0.000 0.446 107 E N -0.281 119.919 120.200 -0.001 0.000 2.012 107 E HA -0.082 4.267 4.350 -0.002 0.000 0.197 107 E C 2.383 178.984 176.600 0.001 0.000 1.007 107 E CA 2.335 58.735 56.400 -0.000 0.000 0.816 107 E CB -1.342 28.357 29.700 -0.001 0.000 0.762 107 E HN 1.158 nan 8.360 nan 0.000 0.451 108 A N 0.950 123.771 122.820 0.002 0.000 1.972 108 A HA 0.069 4.388 4.320 -0.002 0.000 0.219 108 A C 2.632 180.219 177.584 0.005 0.000 1.169 108 A CA 3.264 55.302 52.037 0.003 0.000 0.635 108 A CB -0.894 18.108 19.000 0.003 0.000 0.810 108 A HN 0.750 nan 8.150 nan 0.000 0.446 109 K N -0.691 119.713 120.400 0.006 0.000 1.965 109 K HA -0.126 4.193 4.320 -0.002 0.000 0.214 109 K C 2.456 179.061 176.600 0.008 0.000 1.046 109 K CA 2.835 59.127 56.287 0.008 0.000 0.944 109 K CB -1.638 30.867 32.500 0.010 0.000 0.726 109 K HN 0.767 nan 8.250 nan 0.000 0.441 110 K N 0.477 120.881 120.400 0.006 0.000 2.113 110 K HA -0.218 4.101 4.320 -0.002 0.000 0.208 110 K C 2.457 179.060 176.600 0.005 0.000 1.047 110 K CA 2.402 58.693 56.287 0.006 0.000 0.928 110 K CB -2.213 30.290 32.500 0.005 0.000 0.716 110 K HN 0.906 nan 8.250 nan 0.000 0.446 111 N N 0.599 119.302 118.700 0.005 0.000 2.104 111 N HA 0.043 4.782 4.740 -0.002 0.000 0.190 111 N C 2.471 177.984 175.510 0.005 0.000 1.024 111 N CA 2.719 55.772 53.050 0.004 0.000 0.853 111 N CB -1.083 37.406 38.487 0.003 0.000 1.008 111 N HN 0.829 nan 8.380 nan 0.000 0.424 112 V N -0.169 119.748 119.914 0.006 0.000 2.626 112 V HA 0.125 4.244 4.120 -0.002 0.000 0.252 112 V C 2.881 178.979 176.094 0.007 0.000 1.067 112 V CA 2.880 65.184 62.300 0.007 0.000 1.081 112 V CB -1.450 30.378 31.823 0.008 0.000 0.686 112 V HN 0.763 nan 8.190 nan 0.000 0.468 113 S N 0.618 116.323 115.700 0.007 0.000 2.383 113 S HA -0.072 4.397 4.470 -0.002 0.000 0.229 113 S C 2.286 176.890 174.600 0.007 0.000 1.030 113 S CA 2.204 60.409 58.200 0.008 0.000 1.002 113 S CB -0.699 62.506 63.200 0.008 0.000 0.829 113 S HN 1.175 nan 8.310 nan 0.000 0.467 114 S N 0.582 116.285 115.700 0.006 0.000 2.515 114 S HA 0.519 4.988 4.470 -0.002 0.000 0.231 114 S C 1.418 176.021 174.600 0.005 0.000 0.987 114 S CA 1.073 59.276 58.200 0.005 0.000 0.936 114 S CB -1.031 62.171 63.200 0.004 0.000 0.766 114 S HN 0.996 nan 8.310 nan 0.000 0.528 119 E N 0.645 120.850 120.200 0.008 0.000 2.051 119 E HA 0.296 4.645 4.350 -0.002 0.000 0.192 119 E C 2.361 178.966 176.600 0.009 0.000 0.991 119 E CA 2.377 58.782 56.400 0.008 0.000 0.799 119 E CB -0.744 28.960 29.700 0.007 0.000 0.748 119 E HN 1.386 nan 8.360 nan 0.000 0.449 120 A N 0.407 123.232 122.820 0.008 0.000 2.119 120 A HA 0.444 4.763 4.320 -0.002 0.000 0.217 120 A C 2.701 180.290 177.584 0.010 0.000 1.153 120 A CA 1.617 53.659 52.037 0.009 0.000 0.692 120 A CB -0.403 18.602 19.000 0.007 0.000 0.799 120 A HN 0.872 nan 8.150 nan 0.000 0.458 121 A N -0.261 122.565 122.820 0.010 0.000 1.933 121 A HA 0.043 4.362 4.320 -0.002 0.000 0.218 121 A C 2.119 179.710 177.584 0.013 0.000 1.175 121 A CA 2.224 54.268 52.037 0.011 0.000 0.628 121 A CB -0.964 18.042 19.000 0.010 0.000 0.814 121 A HN 0.734 nan 8.150 nan 0.000 0.444 122 E N -0.366 119.842 120.200 0.013 0.000 2.153 122 E HA 0.031 4.380 4.350 -0.002 0.000 0.194 122 E C 2.159 178.769 176.600 0.017 0.000 0.988 122 E CA 1.863 58.273 56.400 0.016 0.000 0.811 122 E CB -1.030 28.680 29.700 0.015 0.000 0.746 122 E HN 0.999 nan 8.360 nan 0.000 0.466 123 A N 0.548 123.377 122.820 0.015 0.000 1.968 123 A HA 0.376 4.695 4.320 -0.002 0.000 0.217 123 A C 2.799 180.393 177.584 0.016 0.000 1.169 123 A CA 1.770 53.816 52.037 0.015 0.000 0.638 123 A CB -0.502 18.505 19.000 0.012 0.000 0.812 123 A HN 0.943 nan 8.150 nan 0.000 0.446 124 A N 0.252 123.081 122.820 0.015 0.000 1.908 124 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 124 A C 2.383 179.979 177.584 0.019 0.000 1.181 124 A CA 2.557 54.603 52.037 0.015 0.000 0.627 124 A CB -1.284 17.724 19.000 0.013 0.000 0.818 124 A HN 1.230 nan 8.150 nan 0.000 0.445 125 I N -1.155 119.428 120.570 0.021 0.000 2.335 125 I HA -0.036 4.133 4.170 -0.002 0.000 0.251 125 I C 2.782 178.919 176.117 0.033 0.000 1.129 125 I CA 2.821 64.136 61.300 0.026 0.000 1.402 125 I CB -2.128 35.887 38.000 0.025 0.000 1.069 125 I HN 0.703 nan 8.210 nan 0.000 0.424 126 Q N 0.005 119.823 119.800 0.030 0.000 2.123 126 Q HA 0.118 4.457 4.340 -0.002 0.000 0.199 126 Q C 2.607 178.627 176.000 0.033 0.000 0.966 126 Q CA 2.508 58.331 55.803 0.034 0.000 0.845 126 Q CB -1.578 27.175 28.738 0.026 0.000 0.907 126 Q HN 1.576 nan 8.270 nan 0.000 0.439 127 V N 0.675 120.604 119.914 0.026 0.000 2.295 127 V HA -0.103 4.016 4.120 -0.002 0.000 0.246 127 V C 2.399 178.511 176.094 0.030 0.000 1.049 127 V CA 3.471 65.785 62.300 0.023 0.000 1.024 127 V CB -1.523 30.311 31.823 0.018 0.000 0.648 127 V HN 0.691 nan 8.190 nan 0.000 0.447 128 E N -0.091 120.129 120.200 0.034 0.000 2.072 128 E HA 0.055 4.404 4.350 -0.002 0.000 0.191 128 E C 2.423 179.063 176.600 0.067 0.000 0.985 128 E CA 2.452 58.877 56.400 0.042 0.000 0.801 128 E CB -1.210 28.510 29.700 0.034 0.000 0.750 128 E HN 1.391 nan 8.360 nan 0.000 0.452 129 V N 0.809 120.770 119.914 0.077 0.000 2.358 129 V HA 0.175 4.294 4.120 -0.002 0.000 0.246 129 V C 3.110 179.279 176.094 0.124 0.000 1.047 129 V CA 3.397 65.773 62.300 0.128 0.000 1.035 129 V CB -1.037 30.857 31.823 0.118 0.000 0.658 129 V HN 0.737 nan 8.190 nan 0.000 0.452 130 L N -0.138 121.125 121.223 0.065 0.000 1.988 130 L HA 0.063 4.402 4.340 -0.002 0.000 0.207 130 L C 2.823 179.701 176.870 0.014 0.000 1.071 130 L CA 3.557 58.412 54.840 0.026 0.000 0.744 130 L CB -1.965 40.104 42.059 0.015 0.000 0.893 130 L HN 0.713 nan 8.230 nan 0.000 0.433 131 E N 0.536 120.751 120.200 0.025 0.000 2.114 131 E HA -0.356 3.993 4.350 -0.002 0.000 0.199 131 E C 2.107 178.723 176.600 0.027 0.000 1.008 131 E CA 3.257 59.669 56.400 0.019 0.000 0.810 131 E CB -2.177 27.538 29.700 0.023 0.000 0.739 131 E HN 1.100 nan 8.360 nan 0.000 0.456 132 N N 0.023 118.761 118.700 0.063 0.000 2.043 132 N HA 0.066 4.805 4.740 -0.002 0.000 0.193 132 N C 2.590 178.133 175.510 0.054 0.000 1.037 132 N CA 3.460 56.575 53.050 0.107 0.000 0.851 132 N CB -1.285 37.330 38.487 0.212 0.000 1.027 132 N HN 1.186 nan 8.380 nan 0.000 0.422 133 L N -0.191 120.999 121.223 -0.056 0.000 2.079 133 L HA 0.064 4.403 4.340 -0.002 0.000 0.210 133 L C 3.108 179.868 176.870 -0.183 0.000 1.081 133 L CA 3.088 57.734 54.840 -0.323 0.000 0.752 133 L CB -2.271 39.522 42.059 -0.445 0.000 0.896 133 L HN 0.898 nan 8.230 nan 0.000 0.433 134 Q N 0.112 119.857 119.800 -0.093 0.000 2.133 134 Q HA -0.064 4.275 4.340 -0.002 0.000 0.208 134 Q C 2.002 177.975 176.000 -0.046 0.000 0.991 134 Q CA 2.041 57.808 55.803 -0.060 0.000 0.867 134 Q CB -1.649 27.071 28.738 -0.031 0.000 0.911 134 Q HN 1.705 nan 8.270 nan 0.000 0.417 135 S N -0.118 115.566 115.700 -0.027 0.000 3.065 135 S HA 0.598 5.067 4.470 -0.002 0.000 0.311 135 S C 0.253 174.844 174.600 -0.014 0.000 1.204 135 S CA 0.473 58.668 58.200 -0.009 0.000 1.040 135 S CB -1.267 61.942 63.200 0.016 0.000 1.436 135 S HN 1.823 nan 8.310 nan 0.000 0.532 136 V N 0.000 119.896 119.914 -0.030 0.000 2.409 136 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 136 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 136 V CB 0.000 31.780 31.823 -0.071 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556