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 2hj1_1_A DATA FIRST_RESID 11 DATA SEQUENCE NQINIEIAYA FPERYYLKSF QVDEGITVQT AITQSGILSQ FPEIDLSTNK DATA SEQUENCE IGIFSRPIKL TDVLKEGDRI EIYRPLL 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 11 N HA 0.000 nan 4.740 nan 0.000 0.000 11 N C 0.000 175.499 175.510 -0.018 0.000 0.000 11 N CA 0.000 53.043 53.050 -0.011 0.000 0.000 11 N CB 0.000 38.481 38.487 -0.010 0.000 0.000 12 Q N 2.298 122.086 119.800 -0.020 0.000 2.297 12 Q HA 0.647 4.989 4.340 0.003 0.000 0.268 12 Q C -0.383 175.594 176.000 -0.040 0.000 1.045 12 Q CA -0.649 55.136 55.803 -0.031 0.000 0.861 12 Q CB 2.695 31.419 28.738 -0.024 0.000 1.344 12 Q HN 0.672 nan 8.270 nan 0.000 0.452 13 I N -1.821 118.712 120.570 -0.061 0.000 2.828 13 I HA 0.522 4.694 4.170 0.003 0.000 0.302 13 I C -0.666 175.397 176.117 -0.090 0.000 1.101 13 I CA -1.084 60.177 61.300 -0.066 0.000 1.031 13 I CB 2.162 40.122 38.000 -0.068 0.000 1.231 13 I HN 0.222 nan 8.210 nan 0.000 0.427 14 N N 5.114 123.774 118.700 -0.067 0.000 2.426 14 N HA 0.634 5.376 4.740 0.003 0.000 0.275 14 N C -0.772 174.693 175.510 -0.074 0.000 1.019 14 N CA -0.251 52.760 53.050 -0.065 0.000 0.941 14 N CB 2.202 40.677 38.487 -0.020 0.000 1.123 14 N HN 0.704 nan 8.380 nan 0.000 0.486 15 I N -2.013 118.485 120.570 -0.119 0.000 3.174 15 I HA 0.621 4.793 4.170 0.003 0.000 0.313 15 I C -0.674 175.459 176.117 0.026 0.000 1.155 15 I CA -0.922 60.329 61.300 -0.082 0.000 0.977 15 I CB 2.438 40.327 38.000 -0.185 0.000 1.248 15 I HN 0.207 nan 8.210 nan 0.000 0.453 16 E N 2.106 122.370 120.200 0.107 0.000 2.369 16 E HA 0.709 5.061 4.350 0.003 0.000 0.270 16 E C -1.437 175.305 176.600 0.237 0.000 0.909 16 E CA -0.896 55.619 56.400 0.191 0.000 0.775 16 E CB 3.337 33.118 29.700 0.136 0.000 1.270 16 E HN 0.473 nan 8.360 nan 0.000 0.445 17 I N 1.202 121.923 120.570 0.252 0.000 2.569 17 I HA 0.581 4.753 4.170 0.003 0.000 0.290 17 I C -0.873 175.332 176.117 0.146 0.000 1.088 17 I CA -0.826 60.610 61.300 0.227 0.000 1.047 17 I CB 1.972 40.145 38.000 0.287 0.000 1.237 17 I HN 0.495 nan 8.210 nan 0.000 0.421 18 A N 5.188 128.086 122.820 0.130 0.000 2.374 18 A HA 0.773 5.095 4.320 0.003 0.000 0.317 18 A C -1.876 175.800 177.584 0.155 0.000 1.094 18 A CA -0.433 51.617 52.037 0.021 0.000 0.765 18 A CB 1.598 20.575 19.000 -0.038 0.000 1.268 18 A HN 0.617 nan 8.150 nan 0.000 0.438 19 Y N 1.623 121.891 120.300 -0.054 0.000 2.329 19 Y HA 0.609 5.160 4.550 0.002 0.000 0.328 19 Y C -0.291 175.606 175.900 -0.005 0.000 0.992 19 Y CA -1.354 56.714 58.100 -0.053 0.000 1.151 19 Y CB 1.324 39.632 38.460 -0.254 0.000 1.150 19 Y HN 0.918 nan 8.280 nan 0.000 0.450 20 A N 8.066 130.831 122.820 -0.092 0.000 2.252 20 A HA 0.688 5.010 4.320 0.003 0.000 0.309 20 A C -1.220 176.208 177.584 -0.259 0.000 1.285 20 A CA -0.348 51.650 52.037 -0.064 0.000 0.900 20 A CB -0.607 18.488 19.000 0.158 0.000 1.157 20 A HN 0.764 nan 8.150 nan 0.000 0.536 21 F N 1.382 121.023 119.950 -0.514 0.000 2.664 21 F HA 0.762 5.291 4.527 0.003 0.000 0.329 21 F C -2.289 173.405 175.800 -0.177 0.000 1.090 21 F CA -2.659 55.104 58.000 -0.395 0.000 0.978 21 F CB 0.485 39.147 39.000 -0.563 0.000 1.378 21 F HN 0.265 nan 8.300 nan 0.000 0.495 22 P HA -0.085 nan 4.420 nan 0.000 0.216 22 P C 0.455 177.639 177.300 -0.194 0.000 1.150 22 P CA 1.768 64.814 63.100 -0.091 0.000 0.837 22 P CB 0.137 31.847 31.700 0.016 0.000 0.786 23 E N -1.576 118.449 120.200 -0.291 0.000 2.400 23 E HA 0.097 4.449 4.350 0.003 0.000 0.195 23 E C 0.909 177.267 176.600 -0.403 0.000 1.012 23 E CA 0.187 56.441 56.400 -0.243 0.000 0.875 23 E CB 0.205 29.878 29.700 -0.044 0.000 0.859 23 E HN 0.157 nan 8.360 nan 0.000 0.498 24 R N -0.521 119.475 120.500 -0.840 0.000 2.664 24 R HA 0.265 4.607 4.340 0.003 0.000 0.266 24 R C -1.979 173.950 176.300 -0.619 0.000 1.046 24 R CA -0.817 54.906 56.100 -0.628 0.000 0.885 24 R CB 0.635 30.667 30.300 -0.447 0.000 1.254 24 R HN 0.001 nan 8.270 nan 0.000 0.465 25 Y N 3.116 123.213 120.300 -0.337 0.000 2.334 25 Y HA 0.370 4.921 4.550 0.003 0.000 0.336 25 Y C -1.644 174.247 175.900 -0.015 0.000 0.960 25 Y CA -0.846 57.139 58.100 -0.193 0.000 1.164 25 Y CB 0.905 39.283 38.460 -0.137 0.000 1.155 25 Y HN 0.595 nan 8.280 nan 0.000 0.478 26 Y N 7.497 127.518 120.300 -0.464 0.000 2.326 26 Y HA 0.605 5.157 4.550 0.003 0.000 0.337 26 Y C -1.870 173.758 175.900 -0.454 0.000 1.023 26 Y CA -0.822 57.125 58.100 -0.256 0.000 1.143 26 Y CB 0.953 39.417 38.460 0.006 0.000 1.183 26 Y HN 0.670 nan 8.280 nan 0.000 0.485 27 L N 7.299 128.069 121.223 -0.755 0.000 2.436 27 L HA 0.545 4.887 4.340 0.003 0.000 0.268 27 L C -1.674 174.862 176.870 -0.556 0.000 0.974 27 L CA -0.676 53.837 54.840 -0.545 0.000 0.826 27 L CB 1.769 43.674 42.059 -0.256 0.000 1.291 27 L HN 0.714 nan 8.230 nan 0.000 0.406 28 K N 3.257 123.441 120.400 -0.361 0.000 2.468 28 K HA 0.726 5.048 4.320 0.003 0.000 0.252 28 K C -1.452 175.175 176.600 0.044 0.000 0.932 28 K CA -0.408 55.753 56.287 -0.210 0.000 0.794 28 K CB 1.843 34.199 32.500 -0.240 0.000 1.241 28 K HN 0.663 nan 8.250 nan 0.000 0.428 29 S N 3.857 119.612 115.700 0.091 0.000 2.525 29 S HA 0.682 5.154 4.470 0.003 0.000 0.290 29 S C -0.942 173.878 174.600 0.365 0.000 1.152 29 S CA -0.697 57.625 58.200 0.202 0.000 1.072 29 S CB 0.281 63.544 63.200 0.104 0.000 1.027 29 S HN 0.539 nan 8.310 nan 0.000 0.500 30 F N -0.406 119.555 119.950 0.018 0.000 2.693 30 F HA 0.552 5.080 4.527 0.003 0.000 0.309 30 F C -1.095 174.717 175.800 0.021 0.000 1.129 30 F CA -1.302 56.711 58.000 0.021 0.000 0.948 30 F CB 1.200 40.217 39.000 0.029 0.000 1.315 30 F HN 0.272 nan 8.300 nan 0.000 0.447 31 Q N 2.609 122.418 119.800 0.014 0.000 2.257 31 Q HA 0.653 4.995 4.340 0.003 0.000 0.255 31 Q C -0.763 175.158 176.000 -0.131 0.000 0.920 31 Q CA -0.988 54.765 55.803 -0.083 0.000 0.927 31 Q CB 2.700 31.434 28.738 -0.007 0.000 1.229 31 Q HN 0.691 nan 8.270 nan 0.000 0.433 32 V N -1.307 118.493 119.914 -0.190 0.000 3.130 32 V HA 0.441 4.562 4.120 0.003 0.000 0.310 32 V C -0.734 175.306 176.094 -0.091 0.000 1.158 32 V CA -1.297 60.911 62.300 -0.154 0.000 1.029 32 V CB 2.085 33.744 31.823 -0.274 0.000 1.057 32 V HN 0.561 nan 8.190 nan 0.000 0.436 33 D N 1.983 122.351 120.400 -0.053 0.000 2.450 33 D HA 0.115 4.757 4.640 0.003 0.000 0.247 33 D C 0.320 176.594 176.300 -0.044 0.000 1.162 33 D CA 0.631 54.609 54.000 -0.036 0.000 0.879 33 D CB 0.873 41.663 40.800 -0.018 0.000 1.163 33 D HN 0.897 nan 8.370 nan 0.000 0.472 34 E N 0.583 120.759 120.200 -0.039 0.000 2.653 34 E HA 0.024 4.376 4.350 0.003 0.000 0.264 34 E C 1.159 177.743 176.600 -0.027 0.000 0.949 34 E CA 0.895 57.275 56.400 -0.035 0.000 0.953 34 E CB 0.154 29.838 29.700 -0.027 0.000 0.925 34 E HN 0.675 nan 8.360 nan 0.000 0.475 35 G N 3.847 112.631 108.800 -0.027 0.000 2.217 35 G HA2 -0.311 3.651 3.960 0.003 0.000 0.246 35 G HA3 -0.311 3.651 3.960 0.003 0.000 0.246 35 G C 0.425 175.315 174.900 -0.017 0.000 0.990 35 G CA 0.022 45.110 45.100 -0.019 0.000 0.627 35 G HN 0.677 nan 8.290 nan 0.000 0.522 36 I N 3.009 123.566 120.570 -0.023 0.000 2.815 36 I HA 0.340 4.512 4.170 0.003 0.000 0.291 36 I C 1.472 177.583 176.117 -0.011 0.000 1.209 36 I CA 0.781 62.071 61.300 -0.017 0.000 1.431 36 I CB 0.688 38.670 38.000 -0.031 0.000 1.351 36 I HN 0.439 nan 8.210 nan 0.000 0.585 37 T N 3.463 118.019 114.554 0.002 0.000 2.849 37 T HA 0.204 4.555 4.350 0.003 0.000 0.284 37 T C 1.265 175.977 174.700 0.019 0.000 1.004 37 T CA -0.807 61.298 62.100 0.009 0.000 1.021 37 T CB 1.596 70.472 68.868 0.012 0.000 1.013 37 T HN 0.432 nan 8.240 nan 0.000 0.527 38 V N 1.146 121.075 119.914 0.024 0.000 2.332 38 V HA -0.176 3.946 4.120 0.003 0.000 0.248 38 V C 3.093 179.218 176.094 0.052 0.000 1.055 38 V CA 1.788 64.112 62.300 0.041 0.000 1.038 38 V CB -0.943 30.904 31.823 0.041 0.000 0.651 38 V HN 0.850 nan 8.190 nan 0.000 0.450 39 Q N -0.092 119.732 119.800 0.039 0.000 2.096 39 Q HA -0.189 4.152 4.340 0.003 0.000 0.204 39 Q C 2.383 178.412 176.000 0.048 0.000 0.982 39 Q CA 2.455 58.280 55.803 0.037 0.000 0.850 39 Q CB -0.585 28.168 28.738 0.025 0.000 0.901 39 Q HN 0.688 nan 8.270 nan 0.000 0.422 40 T N 0.793 115.375 114.554 0.047 0.000 2.777 40 T HA -0.068 4.284 4.350 0.003 0.000 0.266 40 T C 1.774 176.532 174.700 0.096 0.000 1.040 40 T CA 1.316 63.449 62.100 0.055 0.000 1.141 40 T CB -0.282 68.609 68.868 0.039 0.000 0.868 40 T HN 0.410 nan 8.240 nan 0.000 0.444 41 A N 1.215 124.100 122.820 0.109 0.000 1.908 41 A HA -0.058 4.264 4.320 0.003 0.000 0.218 41 A C 2.277 180.031 177.584 0.283 0.000 1.181 41 A CA 1.317 53.480 52.037 0.210 0.000 0.627 41 A CB -0.798 18.281 19.000 0.132 0.000 0.818 41 A HN 0.520 nan 8.150 nan 0.000 0.445 42 I N 0.091 120.761 120.570 0.166 0.000 2.163 42 I HA -0.240 3.932 4.170 0.003 0.000 0.240 42 I C 2.936 179.095 176.117 0.071 0.000 1.081 42 I CA 1.887 63.257 61.300 0.117 0.000 1.353 42 I CB -0.703 37.337 38.000 0.066 0.000 1.054 42 I HN 0.560 nan 8.210 nan 0.000 0.407 43 T N -1.567 113.022 114.554 0.058 0.000 2.746 43 T HA -0.294 4.058 4.350 0.003 0.000 0.267 43 T C 1.827 176.551 174.700 0.040 0.000 1.039 43 T CA 1.442 63.561 62.100 0.032 0.000 1.142 43 T CB -0.532 68.350 68.868 0.025 0.000 0.866 43 T HN 0.345 nan 8.240 nan 0.000 0.444 44 Q N 1.207 121.060 119.800 0.088 0.000 2.170 44 Q HA -0.121 4.221 4.340 0.003 0.000 0.203 44 Q C 2.480 178.509 176.000 0.049 0.000 0.976 44 Q CA 1.731 57.601 55.803 0.112 0.000 0.858 44 Q CB -0.268 28.601 28.738 0.217 0.000 0.907 44 Q HN 0.827 nan 8.270 nan 0.000 0.433 45 S N -1.661 114.029 115.700 -0.017 0.000 2.481 45 S HA 0.024 4.496 4.470 0.003 0.000 0.231 45 S C 1.524 176.019 174.600 -0.174 0.000 0.996 45 S CA 0.756 58.771 58.200 -0.307 0.000 0.942 45 S CB -0.071 62.927 63.200 -0.336 0.000 0.768 45 S HN 0.626 nan 8.310 nan 0.000 0.520 46 G N 1.248 109.996 108.800 -0.086 0.000 2.168 46 G HA2 -0.311 3.651 3.960 0.003 0.000 0.263 46 G HA3 -0.311 3.651 3.960 0.003 0.000 0.263 46 G C 0.532 175.372 174.900 -0.100 0.000 0.977 46 G CA 0.431 45.480 45.100 -0.085 0.000 0.659 46 G HN 0.610 nan 8.290 nan 0.000 0.533 47 I N 0.117 120.644 120.570 -0.072 0.000 2.335 47 I HA -0.111 4.061 4.170 0.003 0.000 0.251 47 I C 2.572 178.647 176.117 -0.071 0.000 1.129 47 I CA 1.575 62.843 61.300 -0.054 0.000 1.402 47 I CB -0.035 37.968 38.000 0.006 0.000 1.069 47 I HN 0.397 nan 8.210 nan 0.000 0.424 48 L N -0.494 120.679 121.223 -0.084 0.000 2.217 48 L HA -0.123 4.218 4.340 0.003 0.000 0.211 48 L C 2.490 179.292 176.870 -0.114 0.000 1.107 48 L CA 0.789 55.571 54.840 -0.096 0.000 0.783 48 L CB -0.544 41.470 42.059 -0.075 0.000 0.919 48 L HN 0.145 nan 8.230 nan 0.000 0.442 49 S N -0.539 115.084 115.700 -0.127 0.000 2.371 49 S HA -0.217 4.255 4.470 0.003 0.000 0.224 49 S C 1.924 176.384 174.600 -0.234 0.000 1.029 49 S CA 0.966 59.078 58.200 -0.146 0.000 0.978 49 S CB -0.190 62.936 63.200 -0.123 0.000 0.833 49 S HN 0.404 nan 8.310 nan 0.000 0.466 50 Q N -0.189 119.406 119.800 -0.341 0.000 2.124 50 Q HA -0.040 4.302 4.340 0.003 0.000 0.202 50 Q C -0.651 174.773 176.000 -0.960 0.000 0.977 50 Q CA 1.075 56.476 55.803 -0.671 0.000 0.850 50 Q CB 0.102 28.334 28.738 -0.844 0.000 0.901 50 Q HN 0.489 nan 8.270 nan 0.000 0.429 51 F N -0.035 119.753 119.950 -0.270 0.000 2.564 51 F HA 0.322 4.852 4.527 0.004 0.000 0.361 51 F C -1.871 173.770 175.800 -0.266 0.000 1.161 51 F CA -2.349 55.471 58.000 -0.299 0.000 1.198 51 F CB 1.594 40.324 39.000 -0.449 0.000 1.424 51 F HN 0.009 nan 8.300 nan 0.000 0.517 52 P HA -0.217 nan 4.420 nan 0.000 0.221 52 P C 1.297 178.558 177.300 -0.065 0.000 1.145 52 P CA 1.374 64.427 63.100 -0.077 0.000 0.795 52 P CB 0.232 31.889 31.700 -0.072 0.000 0.775 53 E N 0.553 120.720 120.200 -0.054 0.000 2.347 53 E HA -0.093 4.259 4.350 0.003 0.000 0.196 53 E C 0.777 177.330 176.600 -0.079 0.000 1.008 53 E CA 0.166 56.538 56.400 -0.048 0.000 0.852 53 E CB -0.784 28.903 29.700 -0.021 0.000 0.783 53 E HN 0.297 nan 8.360 nan 0.000 0.505 54 I N 2.748 123.224 120.570 -0.157 0.000 2.598 54 I HA -0.018 4.154 4.170 0.003 0.000 0.284 54 I C 0.119 176.170 176.117 -0.111 0.000 1.140 54 I CA 0.228 61.403 61.300 -0.208 0.000 1.420 54 I CB 0.288 38.072 38.000 -0.360 0.000 1.387 54 I HN -0.070 nan 8.210 nan 0.000 0.553 55 D N 6.956 127.312 120.400 -0.072 0.000 2.481 55 D HA 0.239 4.881 4.640 0.003 0.000 0.246 55 D C 0.608 176.890 176.300 -0.030 0.000 1.109 55 D CA -0.483 53.493 54.000 -0.041 0.000 0.845 55 D CB 1.536 42.323 40.800 -0.022 0.000 1.160 55 D HN 0.390 nan 8.370 nan 0.000 0.534 56 L N 2.476 123.682 121.223 -0.027 0.000 2.353 56 L HA -0.133 4.209 4.340 0.003 0.000 0.220 56 L C 2.023 178.892 176.870 -0.002 0.000 1.133 56 L CA 1.206 56.038 54.840 -0.014 0.000 0.798 56 L CB -0.267 41.785 42.059 -0.012 0.000 0.922 56 L HN 0.386 nan 8.230 nan 0.000 0.445 57 S N -2.907 112.792 115.700 -0.002 0.000 2.517 57 S HA -0.018 4.453 4.470 0.003 0.000 0.214 57 S C 1.684 176.289 174.600 0.008 0.000 0.991 57 S CA 0.418 58.620 58.200 0.004 0.000 0.906 57 S CB -0.020 63.181 63.200 0.003 0.000 0.789 57 S HN 0.496 nan 8.310 nan 0.000 0.513 58 T N -0.824 113.735 114.554 0.008 0.000 3.085 58 T HA 0.264 4.616 4.350 0.003 0.000 0.241 58 T C 0.524 175.238 174.700 0.024 0.000 0.988 58 T CA -0.210 61.898 62.100 0.015 0.000 1.117 58 T CB -1.021 67.855 68.868 0.013 0.000 0.978 58 T HN 0.255 nan 8.240 nan 0.000 0.454 59 N N 2.012 120.726 118.700 0.022 0.000 2.345 59 N HA 0.135 4.877 4.740 0.003 0.000 0.243 59 N C -0.362 175.176 175.510 0.047 0.000 1.246 59 N CA 0.354 53.429 53.050 0.041 0.000 0.863 59 N CB 0.322 38.827 38.487 0.031 0.000 1.096 59 N HN 0.339 nan 8.380 nan 0.000 0.446 60 K N 1.862 122.301 120.400 0.065 0.000 2.298 60 K HA 0.312 4.633 4.320 0.003 0.000 0.280 60 K C -0.459 176.186 176.600 0.074 0.000 1.032 60 K CA 0.132 56.458 56.287 0.064 0.000 0.958 60 K CB 0.565 33.107 32.500 0.069 0.000 0.978 60 K HN 0.455 nan 8.250 nan 0.000 0.472 61 I N 1.429 122.039 120.570 0.066 0.000 2.512 61 I HA 0.319 4.491 4.170 0.003 0.000 0.287 61 I C 0.110 176.272 176.117 0.074 0.000 1.069 61 I CA -0.678 60.666 61.300 0.073 0.000 1.056 61 I CB 2.234 40.268 38.000 0.057 0.000 1.229 61 I HN 0.656 nan 8.210 nan 0.000 0.429 62 G N 6.316 115.171 108.800 0.092 0.000 2.730 62 G HA2 0.805 4.766 3.960 0.003 0.000 0.289 62 G HA3 0.805 4.766 3.960 0.003 0.000 0.289 62 G C -1.367 173.602 174.900 0.116 0.000 1.341 62 G CA -0.468 44.690 45.100 0.096 0.000 0.932 62 G HN 0.278 nan 8.290 nan 0.000 0.481 63 I N 0.686 121.325 120.570 0.115 0.000 2.447 63 I HA 0.328 4.500 4.170 0.003 0.000 0.287 63 I C -1.288 174.924 176.117 0.158 0.000 1.023 63 I CA -0.919 60.453 61.300 0.120 0.000 1.083 63 I CB 1.480 39.518 38.000 0.063 0.000 1.245 63 I HN 0.424 nan 8.210 nan 0.000 0.434 64 F N 5.843 125.830 119.950 0.061 0.000 2.411 64 F HA 0.512 5.040 4.527 0.002 0.000 0.350 64 F C 0.048 175.881 175.800 0.055 0.000 1.114 64 F CA 0.018 58.057 58.000 0.064 0.000 1.135 64 F CB 1.072 40.119 39.000 0.077 0.000 1.120 64 F HN 0.379 nan 8.300 nan 0.000 0.495 65 S N 6.838 122.078 115.700 -0.766 0.000 2.482 65 S HA 0.728 5.200 4.470 0.003 0.000 0.303 65 S C -0.942 173.185 174.600 -0.788 0.000 1.091 65 S CA -0.761 57.094 58.200 -0.577 0.000 1.057 65 S CB 1.770 64.804 63.200 -0.276 0.000 1.031 65 S HN 0.764 nan 8.310 nan 0.000 0.485 66 R N 2.297 122.522 120.500 -0.458 0.000 2.563 66 R HA 0.365 4.707 4.340 0.003 0.000 0.262 66 R C -2.824 173.428 176.300 -0.081 0.000 1.128 66 R CA -1.164 54.800 56.100 -0.226 0.000 0.969 66 R CB 0.816 31.056 30.300 -0.100 0.000 1.251 66 R HN 0.485 nan 8.270 nan 0.000 0.442 67 P HA 0.127 nan 4.420 nan 0.000 0.268 67 P C -0.136 177.129 177.300 -0.058 0.000 1.205 67 P CA -0.303 62.783 63.100 -0.023 0.000 0.771 67 P CB 0.338 32.035 31.700 -0.006 0.000 0.858 68 I N -0.865 119.672 120.570 -0.055 0.000 3.276 68 I HA 0.413 4.585 4.170 0.003 0.000 0.306 68 I C 0.107 176.210 176.117 -0.023 0.000 1.060 68 I CA -0.677 60.596 61.300 -0.045 0.000 1.133 68 I CB 0.296 38.263 38.000 -0.055 0.000 1.473 68 I HN 0.185 nan 8.210 nan 0.000 0.649 69 K N 1.603 121.990 120.400 -0.023 0.000 2.207 69 K HA 0.464 4.786 4.320 0.003 0.000 0.255 69 K C 0.465 177.057 176.600 -0.013 0.000 0.941 69 K CA -0.632 55.647 56.287 -0.015 0.000 0.825 69 K CB 1.949 34.440 32.500 -0.014 0.000 1.119 69 K HN 0.605 nan 8.250 nan 0.000 0.430 70 L N 1.285 122.503 121.223 -0.008 0.000 2.265 70 L HA -0.177 4.165 4.340 0.003 0.000 0.215 70 L C 2.021 178.885 176.870 -0.009 0.000 1.117 70 L CA 1.430 56.265 54.840 -0.008 0.000 0.782 70 L CB -0.632 41.424 42.059 -0.005 0.000 0.914 70 L HN 0.832 nan 8.230 nan 0.000 0.441 71 T N -5.307 109.241 114.554 -0.009 0.000 3.081 71 T HA 0.019 4.371 4.350 0.003 0.000 0.255 71 T C 0.613 175.307 174.700 -0.010 0.000 1.113 71 T CA -0.425 61.670 62.100 -0.008 0.000 1.082 71 T CB -0.321 68.542 68.868 -0.007 0.000 0.939 71 T HN 0.042 nan 8.240 nan 0.000 0.506 72 D N 2.209 122.601 120.400 -0.013 0.000 2.525 72 D HA 0.154 4.796 4.640 0.003 0.000 0.235 72 D C -0.096 176.197 176.300 -0.012 0.000 1.137 72 D CA 0.094 54.086 54.000 -0.014 0.000 0.868 72 D CB 0.950 41.738 40.800 -0.020 0.000 1.180 72 D HN 0.107 nan 8.370 nan 0.000 0.465 73 V N 3.890 123.798 119.914 -0.010 0.000 2.461 73 V HA 0.126 4.247 4.120 0.003 0.000 0.275 73 V C 0.815 176.905 176.094 -0.007 0.000 1.047 73 V CA -0.671 61.624 62.300 -0.008 0.000 0.955 73 V CB 0.854 32.673 31.823 -0.006 0.000 0.988 73 V HN 0.321 nan 8.190 nan 0.000 0.471 74 L N 5.489 126.709 121.223 -0.006 0.000 2.426 74 L HA 0.315 4.657 4.340 0.003 0.000 0.271 74 L C 0.496 177.365 176.870 -0.002 0.000 1.169 74 L CA 0.162 55.000 54.840 -0.004 0.000 0.836 74 L CB 0.345 42.402 42.059 -0.003 0.000 1.112 74 L HN 0.606 nan 8.230 nan 0.000 0.465 75 K N 1.351 121.751 120.400 0.000 0.000 2.221 75 K HA 0.273 4.595 4.320 0.003 0.000 0.243 75 K C -0.594 176.010 176.600 0.006 0.000 0.968 75 K CA -1.027 55.262 56.287 0.003 0.000 0.846 75 K CB 1.513 34.016 32.500 0.004 0.000 1.141 75 K HN 0.379 nan 8.250 nan 0.000 0.434 76 E N 0.436 120.640 120.200 0.007 0.000 2.652 76 E HA -0.071 4.280 4.350 0.003 0.000 0.255 76 E C 0.670 177.278 176.600 0.014 0.000 0.952 76 E CA 1.720 58.126 56.400 0.010 0.000 0.947 76 E CB -0.229 29.477 29.700 0.009 0.000 0.912 76 E HN 0.710 nan 8.360 nan 0.000 0.489 77 G N 3.843 112.651 108.800 0.015 0.000 2.162 77 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 77 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 77 G C -0.286 174.629 174.900 0.024 0.000 0.976 77 G CA 0.110 45.222 45.100 0.020 0.000 0.655 77 G HN 0.657 nan 8.290 nan 0.000 0.533 78 D N 0.128 120.539 120.400 0.019 0.000 2.425 78 D HA 0.355 4.997 4.640 0.003 0.000 0.247 78 D C 0.815 177.129 176.300 0.024 0.000 1.147 78 D CA 0.172 54.184 54.000 0.021 0.000 0.879 78 D CB 0.632 41.438 40.800 0.010 0.000 1.179 78 D HN 0.455 nan 8.370 nan 0.000 0.456 79 R N 3.448 123.971 120.500 0.038 0.000 2.265 79 R HA 0.363 4.705 4.340 0.003 0.000 0.328 79 R C -0.423 175.898 176.300 0.036 0.000 0.969 79 R CA -0.647 55.475 56.100 0.037 0.000 0.832 79 R CB 0.351 30.683 30.300 0.052 0.000 1.139 79 R HN 0.397 nan 8.270 nan 0.000 0.457 80 I N 4.515 125.089 120.570 0.007 0.000 2.436 80 I HA 0.063 4.235 4.170 0.003 0.000 0.289 80 I C 0.131 176.221 176.117 -0.045 0.000 1.083 80 I CA 0.374 61.666 61.300 -0.014 0.000 1.372 80 I CB 0.964 38.948 38.000 -0.027 0.000 1.408 80 I HN 0.466 nan 8.210 nan 0.000 0.516 81 E N 7.616 127.775 120.200 -0.069 0.000 2.113 81 E HA 0.471 4.823 4.350 0.003 0.000 0.273 81 E C -0.802 175.504 176.600 -0.490 0.000 0.924 81 E CA -0.574 55.681 56.400 -0.242 0.000 0.764 81 E CB 2.029 31.625 29.700 -0.173 0.000 1.104 81 E HN 0.479 nan 8.360 nan 0.000 0.406 82 I N 3.556 123.870 120.570 -0.428 0.000 2.315 82 I HA 0.216 4.388 4.170 0.003 0.000 0.291 82 I C -0.518 175.327 176.117 -0.454 0.000 1.006 82 I CA -0.612 60.478 61.300 -0.349 0.000 1.265 82 I CB 0.382 38.293 38.000 -0.148 0.000 1.387 82 I HN 0.423 nan 8.210 nan 0.000 0.475 83 Y N 4.893 125.216 120.300 0.039 0.000 2.352 83 Y HA 0.466 5.018 4.550 0.003 0.000 0.326 83 Y C 0.536 176.447 175.900 0.020 0.000 1.166 83 Y CA -0.778 57.341 58.100 0.031 0.000 1.182 83 Y CB 0.955 39.440 38.460 0.041 0.000 1.216 83 Y HN 0.403 nan 8.280 nan 0.000 0.474 84 R N 3.007 123.607 120.500 0.168 0.000 2.347 84 R HA 0.236 4.578 4.340 0.003 0.000 0.304 84 R C -2.353 174.006 176.300 0.098 0.000 1.072 84 R CA -1.648 54.511 56.100 0.098 0.000 0.980 84 R CB 0.013 30.351 30.300 0.063 0.000 0.986 84 R HN 0.398 nan 8.270 nan 0.000 0.448 85 P HA -0.081 nan 4.420 nan 0.000 0.264 85 P C -0.534 176.787 177.300 0.035 0.000 1.183 85 P CA 0.207 63.338 63.100 0.052 0.000 0.763 85 P CB 0.440 32.163 31.700 0.039 0.000 0.807 86 L N 2.187 123.424 121.223 0.023 0.000 2.464 86 L HA 0.188 4.530 4.340 0.003 0.000 0.264 86 L C 0.740 177.614 176.870 0.008 0.000 1.199 86 L CA -0.331 54.514 54.840 0.010 0.000 0.818 86 L CB -0.155 41.902 42.059 -0.002 0.000 1.102 86 L HN 0.238 nan 8.230 nan 0.000 0.473 87 L N 0.000 121.225 121.223 0.004 0.000 0.000 87 L HA 0.000 4.342 4.340 0.003 0.000 0.000 87 L CA 0.000 54.840 54.840 -0.001 0.000 0.000 87 L CB 0.000 42.056 42.059 -0.005 0.000 0.000 87 L HN 0.000 nan 8.230 nan 0.000 0.000