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 1qp1_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.016 54.000 0.027 0.000 0.868 1 D CB 0.000 40.815 40.800 0.024 0.000 0.688 2 I N 2.756 123.348 120.570 0.036 0.000 2.315 2 I HA 0.236 4.407 4.170 0.002 0.000 0.291 2 I C -0.034 176.105 176.117 0.036 0.000 1.006 2 I CA -0.688 60.633 61.300 0.034 0.000 1.265 2 I CB 1.005 39.023 38.000 0.030 0.000 1.387 2 I HN 0.078 nan 8.210 nan 0.000 0.475 3 Q N 6.606 126.429 119.800 0.038 0.000 2.274 3 Q HA 0.451 4.792 4.340 0.002 0.000 0.256 3 Q C -0.532 175.496 176.000 0.046 0.000 0.927 3 Q CA -0.477 55.353 55.803 0.045 0.000 0.939 3 Q CB 1.812 30.577 28.738 0.045 0.000 1.201 3 Q HN 0.443 nan 8.270 nan 0.000 0.426 4 M N 1.611 121.242 119.600 0.051 0.000 2.300 4 M HA 0.365 4.846 4.480 0.002 0.000 0.348 4 M C -0.232 176.114 176.300 0.077 0.000 1.151 4 M CA -0.378 54.952 55.300 0.050 0.000 1.046 4 M CB 1.326 33.945 32.600 0.031 0.000 1.647 4 M HN 0.283 nan 8.290 nan 0.000 0.451 5 T N 3.089 117.695 114.554 0.086 0.000 2.815 5 T HA 0.446 4.797 4.350 0.002 0.000 0.289 5 T C -0.451 174.323 174.700 0.123 0.000 1.000 5 T CA -0.561 61.598 62.100 0.098 0.000 0.958 5 T CB 1.460 70.379 68.868 0.085 0.000 0.944 5 T HN 0.596 nan 8.240 nan 0.000 0.442 6 Q N 2.068 121.951 119.800 0.138 0.000 2.274 6 Q HA 0.736 5.077 4.340 0.002 0.000 0.260 6 Q C -0.998 175.091 176.000 0.148 0.000 0.974 6 Q CA -0.536 55.370 55.803 0.172 0.000 0.876 6 Q CB 1.427 30.283 28.738 0.198 0.000 1.297 6 Q HN 0.631 nan 8.270 nan 0.000 0.446 7 S N 3.047 118.843 115.700 0.160 0.000 2.537 7 S HA 0.677 5.148 4.470 0.002 0.000 0.270 7 S C -2.794 171.878 174.600 0.121 0.000 1.142 7 S CA -1.219 57.053 58.200 0.122 0.000 0.870 7 S CB 1.525 64.784 63.200 0.099 0.000 1.112 7 S HN 0.548 nan 8.310 nan 0.000 0.466 8 P HA 0.473 nan 4.420 nan 0.000 0.293 8 P C 0.233 177.579 177.300 0.078 0.000 1.304 8 P CA -0.454 62.691 63.100 0.075 0.000 0.767 8 P CB 0.451 32.186 31.700 0.058 0.000 1.247 9 S N -1.508 114.230 115.700 0.063 0.000 2.395 9 S HA 0.052 4.523 4.470 0.002 0.000 0.225 9 S C 0.837 175.467 174.600 0.050 0.000 1.027 9 S CA 0.924 59.158 58.200 0.057 0.000 0.965 9 S CB -0.411 62.819 63.200 0.049 0.000 0.812 9 S HN 0.730 nan 8.310 nan 0.000 0.482 10 S N 0.412 116.141 115.700 0.049 0.000 2.550 10 S HA 0.705 5.176 4.470 0.002 0.000 0.270 10 S C -1.322 173.307 174.600 0.048 0.000 1.145 10 S CA -1.161 57.068 58.200 0.049 0.000 0.852 10 S CB 1.576 64.801 63.200 0.040 0.000 1.119 10 S HN 0.300 nan 8.310 nan 0.000 0.465 11 L N -0.550 120.705 121.223 0.053 0.000 2.393 11 L HA 1.012 5.353 4.340 0.002 0.000 0.260 11 L C -0.585 176.309 176.870 0.042 0.000 1.002 11 L CA -0.604 54.261 54.840 0.043 0.000 0.818 11 L CB 1.957 44.039 42.059 0.037 0.000 1.369 11 L HN 0.939 nan 8.230 nan 0.000 0.412 12 S N 1.136 116.854 115.700 0.030 0.000 2.532 12 S HA 1.009 5.480 4.470 0.002 0.000 0.299 12 S C -0.640 173.970 174.600 0.017 0.000 1.105 12 S CA 0.266 58.482 58.200 0.027 0.000 1.018 12 S CB 1.461 64.676 63.200 0.025 0.000 1.021 12 S HN 1.667 nan 8.310 nan 0.000 0.483 13 A N 2.674 125.504 122.820 0.016 0.000 2.533 13 A HA 0.937 5.258 4.320 0.002 0.000 0.293 13 A C -0.607 176.979 177.584 0.003 0.000 1.228 13 A CA -0.849 51.190 52.037 0.004 0.000 0.689 13 A CB 1.018 20.015 19.000 -0.005 0.000 1.303 13 A HN 1.281 nan 8.150 nan 0.000 0.444 14 S N -0.397 115.300 115.700 -0.005 0.000 2.578 14 S HA 0.614 5.085 4.470 0.002 0.000 0.301 14 S C -0.128 174.465 174.600 -0.012 0.000 1.091 14 S CA -0.627 57.570 58.200 -0.005 0.000 1.032 14 S CB 1.273 64.469 63.200 -0.007 0.000 1.064 14 S HN 1.339 nan 8.310 nan 0.000 0.508 15 V N 1.288 121.197 119.914 -0.009 0.000 2.726 15 V HA 0.345 4.466 4.120 0.002 0.000 0.304 15 V C 1.638 177.715 176.094 -0.028 0.000 1.115 15 V CA 0.835 63.126 62.300 -0.015 0.000 1.264 15 V CB -1.156 30.661 31.823 -0.009 0.000 0.867 15 V HN 1.545 nan 8.190 nan 0.000 0.498 16 G N 2.581 111.356 108.800 -0.043 0.000 2.225 16 G HA2 -0.223 3.739 3.960 0.002 0.000 0.254 16 G HA3 -0.223 3.739 3.960 0.002 0.000 0.254 16 G C -0.007 174.855 174.900 -0.063 0.000 0.988 16 G CA 0.237 45.304 45.100 -0.055 0.000 0.625 16 G HN 0.770 nan 8.290 nan 0.000 0.527 17 D N 0.279 120.645 120.400 -0.056 0.000 2.372 17 D HA 0.450 5.091 4.640 0.002 0.000 0.243 17 D C 0.935 177.183 176.300 -0.086 0.000 1.121 17 D CA -0.231 53.733 54.000 -0.060 0.000 0.898 17 D CB 0.705 41.479 40.800 -0.043 0.000 1.202 17 D HN 0.534 nan 8.370 nan 0.000 0.428 18 R N 1.285 121.730 120.500 -0.091 0.000 2.308 18 R HA 0.406 4.747 4.340 0.002 0.000 0.305 18 R C -1.273 174.957 176.300 -0.117 0.000 1.053 18 R CA -0.443 55.584 56.100 -0.122 0.000 0.957 18 R CB 0.531 30.764 30.300 -0.113 0.000 1.022 18 R HN 0.122 nan 8.270 nan 0.000 0.461 19 V N 4.081 123.901 119.914 -0.156 0.000 2.513 19 V HA 0.415 4.536 4.120 0.002 0.000 0.299 19 V C -0.439 175.548 176.094 -0.178 0.000 1.035 19 V CA -0.522 61.694 62.300 -0.140 0.000 0.889 19 V CB 2.163 33.900 31.823 -0.144 0.000 0.988 19 V HN 0.913 nan 8.190 nan 0.000 0.440 20 T N 6.161 120.646 114.554 -0.116 0.000 2.840 20 T HA 0.689 5.040 4.350 0.002 0.000 0.287 20 T C -0.589 174.087 174.700 -0.039 0.000 0.991 20 T CA -0.139 61.897 62.100 -0.108 0.000 0.964 20 T CB 0.968 69.794 68.868 -0.069 0.000 0.954 20 T HN 0.368 nan 8.240 nan 0.000 0.438 21 I N 2.953 123.507 120.570 -0.027 0.000 2.608 21 I HA 0.610 4.781 4.170 0.002 0.000 0.295 21 I C 0.209 176.417 176.117 0.152 0.000 1.049 21 I CA -0.727 60.621 61.300 0.080 0.000 1.063 21 I CB 2.523 40.599 38.000 0.127 0.000 1.248 21 I HN 0.670 nan 8.210 nan 0.000 0.424 22 T N 0.955 115.659 114.554 0.249 0.000 2.906 22 T HA 0.649 5.000 4.350 0.002 0.000 0.295 22 T C -1.010 173.935 174.700 0.409 0.000 1.061 22 T CA -0.693 61.605 62.100 0.330 0.000 1.000 22 T CB 1.665 70.650 68.868 0.195 0.000 1.103 22 T HN 0.552 nan 8.240 nan 0.000 0.486 23 c N 1.634 120.501 118.600 0.446 0.000 2.547 23 c HA 0.651 5.222 4.570 0.002 0.000 0.313 23 c C -0.420 173.828 174.090 0.264 0.000 1.191 23 c CA -0.551 55.959 56.329 0.302 0.000 1.474 23 c CB 1.591 44.190 42.510 0.148 0.000 2.081 23 c HN 0.992 nan 8.230 nan 0.000 0.476 24 Q N 2.114 122.022 119.800 0.180 0.000 2.348 24 Q HA 0.644 4.985 4.340 0.002 0.000 0.265 24 Q C -0.602 175.470 176.000 0.120 0.000 0.998 24 Q CA -0.158 55.734 55.803 0.149 0.000 0.831 24 Q CB 1.681 30.482 28.738 0.105 0.000 1.251 24 Q HN 0.910 nan 8.270 nan 0.000 0.456 25 A N 2.007 124.909 122.820 0.136 0.000 2.304 25 A HA 0.317 4.638 4.320 0.002 0.000 0.301 25 A C 0.810 178.437 177.584 0.071 0.000 1.132 25 A CA -0.227 51.867 52.037 0.095 0.000 0.819 25 A CB 0.812 19.881 19.000 0.115 0.000 1.094 25 A HN 0.877 nan 8.150 nan 0.000 0.492 26 S N 0.810 116.541 115.700 0.053 0.000 2.603 26 S HA 0.191 4.662 4.470 0.002 0.000 0.220 26 S C 0.438 175.061 174.600 0.038 0.000 0.967 26 S CA 0.471 58.696 58.200 0.043 0.000 0.920 26 S CB -0.252 62.971 63.200 0.038 0.000 0.773 26 S HN 0.732 nan 8.310 nan 0.000 0.529 27 Q N 0.018 119.844 119.800 0.042 0.000 2.575 27 Q HA 0.355 4.696 4.340 0.002 0.000 0.290 27 Q C -1.900 174.127 176.000 0.045 0.000 0.963 27 Q CA -0.825 55.000 55.803 0.036 0.000 0.783 27 Q CB 1.028 29.785 28.738 0.031 0.000 1.467 27 Q HN 0.122 nan 8.270 nan 0.000 0.402 28 D N 1.437 121.857 120.400 0.034 0.000 2.417 28 D HA 0.071 4.712 4.640 0.002 0.000 0.250 28 D C 0.304 176.626 176.300 0.037 0.000 1.166 28 D CA 0.291 54.313 54.000 0.037 0.000 0.881 28 D CB 0.774 41.582 40.800 0.014 0.000 1.164 28 D HN 0.591 nan 8.370 nan 0.000 0.467 29 I N -0.423 120.177 120.570 0.049 0.000 4.018 29 I HA 0.127 4.298 4.170 0.002 0.000 0.337 29 I C 0.399 176.459 176.117 -0.095 0.000 1.327 29 I CA -0.528 60.776 61.300 0.005 0.000 1.100 29 I CB -0.097 37.878 38.000 -0.043 0.000 1.025 29 I HN 0.189 nan 8.210 nan 0.000 0.396 30 S N 1.819 117.448 115.700 -0.118 0.000 3.641 30 S HA -0.258 4.213 4.470 0.002 0.000 0.346 30 S C 0.260 174.560 174.600 -0.501 0.000 1.074 30 S CA 0.892 58.906 58.200 -0.309 0.000 1.026 30 S CB -2.047 60.891 63.200 -0.436 0.000 0.908 30 S HN 0.830 nan 8.310 nan 0.000 0.479 31 D N -2.292 117.990 120.400 -0.197 0.000 3.028 31 D HA -0.200 4.441 4.640 0.002 0.000 0.207 31 D C -0.136 175.953 176.300 -0.352 0.000 1.100 31 D CA 1.352 55.253 54.000 -0.166 0.000 0.995 31 D CB -1.661 39.069 40.800 -0.117 0.000 1.108 31 D HN 0.843 nan 8.370 nan 0.000 0.421 32 Y N 0.330 120.383 120.300 -0.412 0.000 2.851 32 Y HA 0.315 4.866 4.550 0.002 0.000 0.369 32 Y C 0.793 176.166 175.900 -0.878 0.000 1.226 32 Y CA -0.645 56.897 58.100 -0.931 0.000 1.949 32 Y CB 0.133 38.015 38.460 -0.963 0.000 2.059 32 Y HN 0.023 nan 8.280 nan 0.000 0.420 33 L N 1.786 122.806 121.223 -0.338 0.000 2.365 33 L HA 0.654 4.995 4.340 0.002 0.000 0.273 33 L C -0.993 175.801 176.870 -0.126 0.000 1.000 33 L CA -0.646 53.988 54.840 -0.344 0.000 0.819 33 L CB 1.427 43.011 42.059 -0.791 0.000 1.284 33 L HN 0.168 nan 8.230 nan 0.000 0.418 34 I N 2.673 123.072 120.570 -0.285 0.000 2.646 34 I HA 0.377 4.548 4.170 0.002 0.000 0.299 34 I C -1.429 174.325 176.117 -0.605 0.000 1.036 34 I CA -0.490 60.603 61.300 -0.344 0.000 1.074 34 I CB 2.057 39.785 38.000 -0.454 0.000 1.258 34 I HN 0.588 nan 8.210 nan 0.000 0.430 35 W N 3.883 125.002 121.300 -0.302 0.000 2.587 35 W HA 0.551 5.211 4.660 0.001 0.000 0.324 35 W C -0.954 175.340 176.519 -0.375 0.000 1.040 35 W CA -0.336 56.832 57.345 -0.296 0.000 1.222 35 W CB 1.223 30.465 29.460 -0.364 0.000 1.381 35 W HN 0.228 nan 8.180 nan 0.000 0.483 36 Y N 1.159 121.571 120.300 0.187 0.000 2.509 36 Y HA 0.385 4.936 4.550 0.002 0.000 0.341 36 Y C 0.025 175.974 175.900 0.082 0.000 1.038 36 Y CA -1.264 56.918 58.100 0.137 0.000 1.089 36 Y CB 2.075 40.654 38.460 0.199 0.000 1.241 36 Y HN 0.283 nan 8.280 nan 0.000 0.468 37 Q N 2.438 122.320 119.800 0.136 0.000 2.333 37 Q HA 0.337 4.678 4.340 0.002 0.000 0.267 37 Q C -1.549 174.384 176.000 -0.113 0.000 1.012 37 Q CA -0.844 54.823 55.803 -0.228 0.000 0.824 37 Q CB 1.719 30.311 28.738 -0.243 0.000 1.290 37 Q HN 0.768 nan 8.270 nan 0.000 0.449 38 Q N 3.988 123.677 119.800 -0.185 0.000 2.401 38 Q HA 0.312 4.653 4.340 0.002 0.000 0.260 38 Q C -1.181 174.760 176.000 -0.099 0.000 1.034 38 Q CA -0.426 55.341 55.803 -0.059 0.000 0.737 38 Q CB 1.209 29.993 28.738 0.076 0.000 1.227 38 Q HN 0.523 nan 8.270 nan 0.000 0.488 39 K N 1.794 122.153 120.400 -0.068 0.000 2.168 39 K HA 0.162 4.483 4.320 0.002 0.000 0.258 39 K C -0.150 176.435 176.600 -0.025 0.000 1.010 39 K CA -0.702 55.558 56.287 -0.046 0.000 0.929 39 K CB 0.633 33.122 32.500 -0.019 0.000 0.998 39 K HN 0.448 nan 8.250 nan 0.000 0.479 40 L N 1.633 122.848 121.223 -0.014 0.000 2.578 40 L HA -0.003 4.338 4.340 0.002 0.000 0.279 40 L C 1.098 177.963 176.870 -0.008 0.000 1.227 40 L CA 1.814 56.650 54.840 -0.007 0.000 0.900 40 L CB -0.379 41.680 42.059 -0.000 0.000 1.144 40 L HN 0.937 nan 8.230 nan 0.000 0.496 41 G N 2.866 111.660 108.800 -0.011 0.000 2.155 41 G HA2 -0.273 3.688 3.960 0.002 0.000 0.257 41 G HA3 -0.273 3.688 3.960 0.002 0.000 0.257 41 G C 0.397 175.286 174.900 -0.019 0.000 0.983 41 G CA 0.744 45.835 45.100 -0.015 0.000 0.676 41 G HN 0.637 nan 8.290 nan 0.000 0.528 42 K N -0.462 119.925 120.400 -0.021 0.000 2.395 42 K HA 0.805 5.126 4.320 0.002 0.000 0.245 42 K C 0.386 176.964 176.600 -0.036 0.000 1.017 42 K CA -0.413 55.860 56.287 -0.024 0.000 0.852 42 K CB 1.869 34.360 32.500 -0.014 0.000 1.311 42 K HN 0.495 nan 8.250 nan 0.000 0.452 43 A N 1.579 124.376 122.820 -0.038 0.000 2.346 43 A HA 0.402 4.723 4.320 0.002 0.000 0.252 43 A C -2.288 175.266 177.584 -0.049 0.000 1.089 43 A CA -1.024 50.976 52.037 -0.061 0.000 0.797 43 A CB -0.611 18.358 19.000 -0.052 0.000 1.047 43 A HN 0.352 nan 8.150 nan 0.000 0.494 44 P HA 0.177 nan 4.420 nan 0.000 0.271 44 P C -0.770 176.582 177.300 0.088 0.000 1.218 44 P CA -0.276 62.794 63.100 -0.049 0.000 0.780 44 P CB 0.475 31.980 31.700 -0.325 0.000 0.901 45 N N 1.852 120.684 118.700 0.221 0.000 2.354 45 N HA 0.269 5.010 4.740 0.002 0.000 0.287 45 N C -0.961 174.728 175.510 0.299 0.000 1.016 45 N CA -0.601 52.578 53.050 0.215 0.000 0.871 45 N CB 1.295 39.837 38.487 0.092 0.000 1.299 45 N HN 0.352 nan 8.380 nan 0.000 0.482 46 L N 4.253 125.605 121.223 0.215 0.000 2.418 46 L HA 0.164 4.505 4.340 0.002 0.000 0.274 46 L C 0.769 177.624 176.870 -0.026 0.000 1.135 46 L CA 0.078 54.868 54.840 -0.082 0.000 0.870 46 L CB 0.418 42.404 42.059 -0.121 0.000 1.154 46 L HN 0.602 nan 8.230 nan 0.000 0.462 47 L N 5.680 126.877 121.223 -0.043 0.000 2.269 47 L HA 0.298 4.639 4.340 0.002 0.000 0.200 47 L C 0.155 177.086 176.870 0.102 0.000 1.069 47 L CA 0.331 55.181 54.840 0.016 0.000 0.804 47 L CB 0.242 42.276 42.059 -0.043 0.000 0.987 47 L HN 0.519 nan 8.230 nan 0.000 0.468 48 I N -1.223 119.424 120.570 0.128 0.000 2.730 48 I HA 0.299 4.470 4.170 0.002 0.000 0.298 48 I C -1.159 175.054 176.117 0.161 0.000 1.089 48 I CA -0.873 60.528 61.300 0.168 0.000 1.041 48 I CB 2.299 40.470 38.000 0.285 0.000 1.235 48 I HN -0.074 nan 8.210 nan 0.000 0.423 49 Y N 0.979 121.302 120.300 0.038 0.000 2.638 49 Y HA 0.513 5.064 4.550 0.002 0.000 0.339 49 Y C 0.008 175.979 175.900 0.120 0.000 1.084 49 Y CA -1.600 56.516 58.100 0.027 0.000 1.068 49 Y CB 0.827 39.249 38.460 -0.063 0.000 1.294 49 Y HN 0.640 nan 8.280 nan 0.000 0.480 50 D N 0.902 121.477 120.400 0.292 0.000 2.751 50 D HA -0.307 4.334 4.640 0.002 0.000 0.233 50 D C 1.221 177.537 176.300 0.026 0.000 1.149 50 D CA 1.632 55.718 54.000 0.144 0.000 0.682 50 D CB -0.852 40.009 40.800 0.101 0.000 1.068 50 D HN 1.470 nan 8.370 nan 0.000 0.429 51 A N -1.265 121.588 122.820 0.056 0.000 3.330 51 A HA -0.434 3.887 4.320 0.002 0.000 0.239 51 A C 1.807 179.517 177.584 0.210 0.000 0.493 51 A CA 3.334 55.449 52.037 0.131 0.000 1.116 51 A CB -1.911 17.194 19.000 0.175 0.000 1.342 51 A HN 1.119 nan 8.150 nan 0.000 0.670 52 S N -2.757 112.995 115.700 0.088 0.000 2.632 52 S HA 0.392 4.863 4.470 0.002 0.000 0.237 52 S C 0.422 175.003 174.600 -0.031 0.000 1.037 52 S CA 0.851 59.087 58.200 0.059 0.000 1.009 52 S CB 0.124 63.349 63.200 0.043 0.000 0.974 52 S HN 0.776 nan 8.310 nan 0.000 0.544 53 T N 3.783 118.235 114.554 -0.170 0.000 2.729 53 T HA 0.430 4.781 4.350 0.002 0.000 0.296 53 T C -0.190 174.338 174.700 -0.286 0.000 0.928 53 T CA -0.326 61.571 62.100 -0.338 0.000 1.045 53 T CB 0.608 69.025 68.868 -0.751 0.000 0.902 53 T HN 0.293 nan 8.240 nan 0.000 0.500 54 L N 3.229 124.397 121.223 -0.092 0.000 2.380 54 L HA 0.323 4.664 4.340 0.002 0.000 0.273 54 L C 0.772 177.706 176.870 0.105 0.000 1.138 54 L CA -0.586 54.274 54.840 0.033 0.000 0.832 54 L CB 0.868 42.970 42.059 0.071 0.000 1.124 54 L HN 0.603 nan 8.230 nan 0.000 0.454 55 E N 2.303 122.612 120.200 0.181 0.000 2.343 55 E HA 0.109 4.460 4.350 0.002 0.000 0.269 55 E C -0.232 176.450 176.600 0.138 0.000 1.047 55 E CA -0.514 56.019 56.400 0.221 0.000 0.874 55 E CB 1.076 30.887 29.700 0.186 0.000 1.033 55 E HN 0.542 nan 8.360 nan 0.000 0.409 56 T N 1.689 116.313 114.554 0.118 0.000 2.928 56 T HA 0.405 4.756 4.350 0.002 0.000 0.305 56 T C 1.072 175.819 174.700 0.079 0.000 1.035 56 T CA 0.273 62.425 62.100 0.088 0.000 1.145 56 T CB 0.489 69.400 68.868 0.071 0.000 0.963 56 T HN 1.072 nan 8.240 nan 0.000 0.545 57 G N 1.819 110.667 108.800 0.079 0.000 2.195 57 G HA2 -0.185 3.776 3.960 0.002 0.000 0.224 57 G HA3 -0.185 3.776 3.960 0.002 0.000 0.224 57 G C -0.009 174.952 174.900 0.103 0.000 0.990 57 G CA -0.189 44.958 45.100 0.079 0.000 0.639 57 G HN 1.144 nan 8.290 nan 0.000 0.514 58 V N 2.665 122.652 119.914 0.121 0.000 2.383 58 V HA 0.468 4.589 4.120 0.002 0.000 0.275 58 V C -1.392 174.831 176.094 0.214 0.000 1.036 58 V CA -1.583 60.821 62.300 0.174 0.000 0.889 58 V CB 1.203 33.121 31.823 0.158 0.000 0.985 58 V HN 0.150 nan 8.190 nan 0.000 0.459 59 P HA 0.001 nan 4.420 nan 0.000 0.264 59 P C 0.896 178.283 177.300 0.145 0.000 1.179 59 P CA 0.399 63.609 63.100 0.184 0.000 0.763 59 P CB 0.525 32.332 31.700 0.178 0.000 0.806 60 S N 1.617 117.344 115.700 0.046 0.000 2.547 60 S HA -0.109 4.362 4.470 0.002 0.000 0.235 60 S C 1.579 176.137 174.600 -0.070 0.000 0.980 60 S CA 0.523 58.729 58.200 0.010 0.000 0.941 60 S CB -0.465 62.733 63.200 -0.003 0.000 0.763 60 S HN 0.490 nan 8.310 nan 0.000 0.532 61 R N -0.462 119.937 120.500 -0.167 0.000 2.285 61 R HA 0.052 4.393 4.340 0.002 0.000 0.213 61 R C -0.143 175.855 176.300 -0.503 0.000 1.068 61 R CA 0.579 56.474 56.100 -0.342 0.000 1.004 61 R CB -0.365 29.688 30.300 -0.412 0.000 0.873 61 R HN 0.267 nan 8.270 nan 0.000 0.467 62 F N 0.802 120.681 119.950 -0.118 0.000 2.377 62 F HA 0.403 4.931 4.527 0.002 0.000 0.328 62 F C 0.488 176.169 175.800 -0.199 0.000 1.094 62 F CA -0.306 57.571 58.000 -0.205 0.000 1.093 62 F CB 1.850 40.851 39.000 0.002 0.000 1.214 62 F HN 0.021 nan 8.300 nan 0.000 0.518 63 S N 1.080 116.693 115.700 -0.146 0.000 2.558 63 S HA 0.752 5.223 4.470 0.002 0.000 0.277 63 S C -1.055 173.473 174.600 -0.121 0.000 1.143 63 S CA -0.447 57.699 58.200 -0.089 0.000 0.865 63 S CB 1.384 64.508 63.200 -0.128 0.000 1.102 63 S HN 1.064 nan 8.310 nan 0.000 0.454 64 G N 1.022 109.835 108.800 0.021 0.000 2.574 64 G HA2 0.812 4.773 3.960 0.002 0.000 0.299 64 G HA3 0.812 4.773 3.960 0.002 0.000 0.299 64 G C -0.595 174.387 174.900 0.136 0.000 1.298 64 G CA -0.107 45.053 45.100 0.099 0.000 0.952 64 G HN 1.704 nan 8.290 nan 0.000 0.477 65 S N -0.961 114.861 115.700 0.203 0.000 2.727 65 S HA 0.960 5.431 4.470 0.002 0.000 0.278 65 S C 0.043 174.775 174.600 0.221 0.000 1.186 65 S CA 0.508 58.807 58.200 0.164 0.000 0.836 65 S CB 1.453 64.687 63.200 0.057 0.000 1.186 65 S HN 2.720 nan 8.310 nan 0.000 0.499 66 G N -0.131 108.693 108.800 0.040 0.000 2.343 66 G HA2 0.487 4.449 3.960 0.002 0.000 0.562 66 G HA3 0.487 4.449 3.960 0.002 0.000 0.562 66 G C -0.565 174.084 174.900 -0.418 0.000 1.269 66 G CA 0.344 45.297 45.100 -0.244 0.000 1.011 66 G HN 2.578 nan 8.290 nan 0.000 0.498 67 S N -2.253 112.918 115.700 -0.881 0.000 2.710 67 S HA 0.741 5.212 4.470 0.002 0.000 0.274 67 S C 1.212 175.570 174.600 -0.403 0.000 1.029 67 S CA 0.663 58.569 58.200 -0.489 0.000 0.864 67 S CB 0.948 64.038 63.200 -0.184 0.000 1.103 67 S HN 3.074 nan 8.310 nan 0.000 0.460 68 G N 1.783 110.513 108.800 -0.117 0.000 3.099 68 G HA2 -0.402 3.559 3.960 0.002 0.000 0.331 68 G HA3 -0.402 3.559 3.960 0.002 0.000 0.331 68 G C 1.002 175.913 174.900 0.018 0.000 1.216 68 G CA 2.110 47.182 45.100 -0.046 0.000 0.977 68 G HN 2.224 nan 8.290 nan 0.000 0.600 69 T N -1.736 112.785 114.554 -0.056 0.000 2.978 69 T HA 0.490 4.841 4.350 0.002 0.000 0.248 69 T C 0.727 175.429 174.700 0.003 0.000 1.018 69 T CA 1.154 63.278 62.100 0.039 0.000 1.026 69 T CB 0.871 69.754 68.868 0.024 0.000 1.032 69 T HN 0.591 nan 8.240 nan 0.000 0.485 70 E N 0.602 120.664 120.200 -0.230 0.000 2.156 70 E HA 0.546 4.897 4.350 0.002 0.000 0.279 70 E C -1.735 174.596 176.600 -0.449 0.000 0.965 70 E CA -0.753 55.541 56.400 -0.175 0.000 0.789 70 E CB 0.783 30.429 29.700 -0.090 0.000 1.098 70 E HN 0.376 nan 8.360 nan 0.000 0.397 71 Y N 1.129 121.511 120.300 0.137 0.000 2.545 71 Y HA 0.529 5.079 4.550 0.002 0.000 0.348 71 Y C -0.167 175.928 175.900 0.326 0.000 1.002 71 Y CA -0.866 57.370 58.100 0.226 0.000 1.039 71 Y CB 2.631 41.251 38.460 0.266 0.000 1.271 71 Y HN 0.298 nan 8.280 nan 0.000 0.467 72 T N 2.920 117.746 114.554 0.453 0.000 2.886 72 T HA 0.446 4.797 4.350 0.002 0.000 0.292 72 T C -1.790 172.971 174.700 0.102 0.000 1.012 72 T CA -0.674 61.583 62.100 0.262 0.000 0.982 72 T CB 1.041 69.965 68.868 0.092 0.000 1.018 72 T HN 0.449 nan 8.240 nan 0.000 0.451 73 F N 2.721 122.404 119.950 -0.445 0.000 2.482 73 F HA 0.657 5.185 4.527 0.002 0.000 0.331 73 F C -0.407 175.108 175.800 -0.476 0.000 1.115 73 F CA -0.306 57.164 58.000 -0.883 0.000 0.955 73 F CB 1.416 39.177 39.000 -2.064 0.000 1.136 73 F HN 0.521 nan 8.300 nan 0.000 0.452 74 T N 6.675 120.626 114.554 -1.006 0.000 2.876 74 T HA 0.544 4.895 4.350 0.002 0.000 0.289 74 T C -0.518 173.652 174.700 -0.883 0.000 1.014 74 T CA -0.601 61.054 62.100 -0.742 0.000 0.986 74 T CB 1.844 70.472 68.868 -0.399 0.000 1.021 74 T HN 0.469 nan 8.240 nan 0.000 0.458 75 I N 3.019 123.195 120.570 -0.657 0.000 2.428 75 I HA 0.169 4.340 4.170 0.002 0.000 0.279 75 I C 1.669 177.554 176.117 -0.387 0.000 1.040 75 I CA -0.611 60.349 61.300 -0.566 0.000 1.171 75 I CB 1.463 39.199 38.000 -0.439 0.000 1.312 75 I HN 0.893 nan 8.210 nan 0.000 0.470 76 S N 3.228 118.712 115.700 -0.360 0.000 2.383 76 S HA -0.126 4.345 4.470 0.002 0.000 0.229 76 S C 0.982 175.458 174.600 -0.207 0.000 1.030 76 S CA 0.984 59.034 58.200 -0.249 0.000 1.002 76 S CB 0.042 63.116 63.200 -0.209 0.000 0.829 76 S HN 0.581 nan 8.310 nan 0.000 0.467 77 S N 0.695 116.255 115.700 -0.233 0.000 2.620 77 S HA 0.464 4.935 4.470 0.002 0.000 0.244 77 S C -0.882 173.619 174.600 -0.166 0.000 1.192 77 S CA -0.862 57.238 58.200 -0.167 0.000 1.148 77 S CB 0.538 63.657 63.200 -0.135 0.000 1.106 77 S HN 0.430 nan 8.310 nan 0.000 0.474 78 L N 5.043 126.188 121.223 -0.130 0.000 2.660 78 L HA 0.257 4.598 4.340 0.002 0.000 0.272 78 L C 0.052 176.890 176.870 -0.054 0.000 1.194 78 L CA 1.320 56.106 54.840 -0.090 0.000 0.945 78 L CB 0.109 42.137 42.059 -0.052 0.000 1.212 78 L HN 0.652 nan 8.230 nan 0.000 0.490 79 Q N 7.236 127.015 119.800 -0.037 0.000 2.226 79 Q HA 0.401 4.742 4.340 0.002 0.000 0.256 79 Q C -1.645 174.380 176.000 0.042 0.000 0.962 79 Q CA -2.082 53.719 55.803 -0.003 0.000 0.887 79 Q CB 1.027 29.762 28.738 -0.004 0.000 1.282 79 Q HN 0.374 nan 8.270 nan 0.000 0.449 80 P HA -0.193 nan 4.420 nan 0.000 0.218 80 P C 0.728 178.073 177.300 0.075 0.000 1.148 80 P CA 1.413 64.543 63.100 0.050 0.000 0.822 80 P CB 0.329 32.051 31.700 0.036 0.000 0.784 81 E N 0.028 120.280 120.200 0.086 0.000 2.268 81 E HA -0.164 4.187 4.350 0.002 0.000 0.195 81 E C 0.768 177.472 176.600 0.173 0.000 0.995 81 E CA 0.979 57.447 56.400 0.113 0.000 0.836 81 E CB -1.046 28.724 29.700 0.115 0.000 0.763 81 E HN 0.297 nan 8.360 nan 0.000 0.491 82 D N 1.086 121.613 120.400 0.210 0.000 2.363 82 D HA 0.078 4.720 4.640 0.002 0.000 0.226 82 D C 0.675 177.180 176.300 0.341 0.000 1.020 82 D CA 0.112 54.322 54.000 0.349 0.000 0.892 82 D CB 0.048 41.042 40.800 0.323 0.000 0.900 82 D HN 0.235 nan 8.370 nan 0.000 0.531 83 I N 1.631 122.323 120.570 0.204 0.000 2.576 83 I HA 0.188 4.359 4.170 0.002 0.000 0.288 83 I C 0.645 176.829 176.117 0.112 0.000 1.126 83 I CA 0.169 61.566 61.300 0.162 0.000 1.362 83 I CB -0.276 37.783 38.000 0.098 0.000 1.419 83 I HN -0.073 nan 8.210 nan 0.000 0.533 84 A N 5.240 128.123 122.820 0.104 0.000 2.573 84 A HA 0.677 4.998 4.320 0.002 0.000 0.310 84 A C -0.654 176.846 177.584 -0.141 0.000 1.142 84 A CA -0.550 51.432 52.037 -0.092 0.000 0.620 84 A CB 1.184 19.992 19.000 -0.320 0.000 1.382 84 A HN 0.421 nan 8.150 nan 0.000 0.545 85 T N 0.744 115.132 114.554 -0.275 0.000 2.824 85 T HA 0.650 5.001 4.350 0.002 0.000 0.280 85 T C -1.351 173.061 174.700 -0.480 0.000 0.995 85 T CA 0.238 62.182 62.100 -0.261 0.000 1.009 85 T CB 0.486 69.222 68.868 -0.220 0.000 0.955 85 T HN 0.358 nan 8.240 nan 0.000 0.452 86 Y N 1.144 121.326 120.300 -0.196 0.000 2.446 86 Y HA 0.623 5.174 4.550 0.002 0.000 0.338 86 Y C -0.600 175.194 175.900 -0.178 0.000 1.055 86 Y CA -0.931 57.105 58.100 -0.105 0.000 1.101 86 Y CB 1.459 39.877 38.460 -0.069 0.000 1.221 86 Y HN 0.576 nan 8.280 nan 0.000 0.460 87 Y N 0.642 121.159 120.300 0.363 0.000 2.524 87 Y HA 0.551 5.102 4.550 0.002 0.000 0.347 87 Y C -0.314 175.700 175.900 0.191 0.000 1.005 87 Y CA -1.539 56.760 58.100 0.332 0.000 1.025 87 Y CB 1.641 40.340 38.460 0.399 0.000 1.275 87 Y HN 0.772 nan 8.280 nan 0.000 0.460 88 c N 1.220 119.829 118.600 0.013 0.000 2.391 88 c HA 0.840 5.411 4.570 0.002 0.000 0.339 88 c C -0.665 173.238 174.090 -0.313 0.000 1.205 88 c CA -0.661 55.249 56.329 -0.697 0.000 1.937 88 c CB 1.137 42.907 42.510 -1.234 0.000 2.341 88 c HN 0.894 nan 8.230 nan 0.000 0.516 89 Q N 1.720 121.259 119.800 -0.434 0.000 2.331 89 Q HA 0.506 4.847 4.340 0.002 0.000 0.272 89 Q C -1.174 174.608 176.000 -0.363 0.000 1.062 89 Q CA -0.153 55.354 55.803 -0.492 0.000 0.806 89 Q CB 2.058 30.329 28.738 -0.779 0.000 1.312 89 Q HN 0.934 nan 8.270 nan 0.000 0.431 90 Q N 2.115 121.737 119.800 -0.296 0.000 2.235 90 Q HA 0.276 4.617 4.340 0.002 0.000 0.250 90 Q C -0.949 174.890 176.000 -0.269 0.000 0.909 90 Q CA -0.133 55.523 55.803 -0.245 0.000 0.910 90 Q CB 0.614 29.242 28.738 -0.183 0.000 1.223 90 Q HN 0.710 nan 8.270 nan 0.000 0.432 91 Y N -0.694 119.310 120.300 -0.493 0.000 2.721 91 Y HA 0.428 4.979 4.550 0.002 0.000 0.251 91 Y C 0.160 175.716 175.900 -0.573 0.000 1.136 91 Y CA -0.912 56.599 58.100 -0.981 0.000 1.142 91 Y CB 0.017 37.809 38.460 -1.114 0.000 1.212 91 Y HN 0.759 nan 8.280 nan 0.000 0.565 92 D N 0.717 120.899 120.400 -0.364 0.000 2.183 92 D HA -0.057 4.584 4.640 0.002 0.000 0.203 92 D C -0.275 175.991 176.300 -0.057 0.000 0.969 92 D CA 1.503 55.376 54.000 -0.213 0.000 0.842 92 D CB 0.390 41.221 40.800 0.052 0.000 0.957 92 D HN 0.380 nan 8.370 nan 0.000 0.484 93 D N -1.189 119.269 120.400 0.097 0.000 2.837 93 D HA 0.252 4.893 4.640 0.002 0.000 0.220 93 D C -0.984 175.488 176.300 0.286 0.000 1.236 93 D CA -0.579 53.529 54.000 0.180 0.000 0.838 93 D CB 1.503 42.352 40.800 0.080 0.000 1.647 93 D HN -0.054 nan 8.370 nan 0.000 0.486 94 L N 2.951 124.238 121.223 0.108 0.000 2.439 94 L HA 0.348 4.689 4.340 0.002 0.000 0.269 94 L C -1.550 175.305 176.870 -0.025 0.000 1.179 94 L CA -1.228 53.538 54.840 -0.124 0.000 0.828 94 L CB 0.321 42.212 42.059 -0.279 0.000 1.106 94 L HN 0.279 nan 8.230 nan 0.000 0.467 95 P HA 0.090 nan 4.420 nan 0.000 0.279 95 P C -1.214 176.144 177.300 0.095 0.000 1.239 95 P CA -0.362 62.703 63.100 -0.057 0.000 0.789 95 P CB 0.417 32.105 31.700 -0.021 0.000 0.933 96 Y N 1.251 121.544 120.300 -0.012 0.000 2.465 96 Y HA 0.217 4.768 4.550 0.002 0.000 0.331 96 Y C 1.409 177.284 175.900 -0.042 0.000 1.102 96 Y CA -0.387 57.688 58.100 -0.042 0.000 1.358 96 Y CB -0.314 38.114 38.460 -0.053 0.000 1.213 96 Y HN 0.295 nan 8.280 nan 0.000 0.525 97 T N 1.118 115.721 114.554 0.082 0.000 2.856 97 T HA 0.709 5.060 4.350 0.002 0.000 0.283 97 T C -0.702 173.976 174.700 -0.037 0.000 1.008 97 T CA -0.806 61.340 62.100 0.076 0.000 0.997 97 T CB 1.295 70.208 68.868 0.075 0.000 0.992 97 T HN 0.176 nan 8.240 nan 0.000 0.454 98 F N 0.690 120.641 119.950 0.002 0.000 2.440 98 F HA 0.659 5.187 4.527 0.002 0.000 0.328 98 F C 1.316 177.143 175.800 0.044 0.000 1.070 98 F CA -0.312 57.688 58.000 -0.001 0.000 1.011 98 F CB 1.364 40.313 39.000 -0.084 0.000 1.226 98 F HN 0.955 nan 8.300 nan 0.000 0.491 99 G N 0.496 109.463 108.800 0.278 0.000 2.537 99 G HA2 0.283 4.244 3.960 0.002 0.000 0.273 99 G HA3 0.283 4.244 3.960 0.002 0.000 0.273 99 G C 0.016 175.128 174.900 0.353 0.000 1.189 99 G CA -0.470 44.774 45.100 0.240 0.000 0.881 99 G HN 0.656 nan 8.290 nan 0.000 0.535 100 Q N -0.278 119.674 119.800 0.253 0.000 2.500 100 Q HA 0.298 4.639 4.340 0.002 0.000 0.213 100 Q C 1.294 177.445 176.000 0.251 0.000 0.974 100 Q CA 0.897 56.844 55.803 0.240 0.000 0.918 100 Q CB -0.168 28.659 28.738 0.148 0.000 0.980 100 Q HN 1.245 nan 8.270 nan 0.000 0.505 101 G N -0.654 108.250 108.800 0.173 0.000 2.721 101 G HA2 -0.114 3.847 3.960 0.002 0.000 0.686 101 G HA3 -0.114 3.847 3.960 0.002 0.000 0.686 101 G C -0.635 174.197 174.900 -0.113 0.000 1.236 101 G CA -0.498 44.407 45.100 -0.324 0.000 0.786 101 G HN 0.034 nan 8.290 nan 0.000 0.616 102 T N 1.403 115.889 114.554 -0.113 0.000 2.881 102 T HA 0.521 4.872 4.350 0.002 0.000 0.291 102 T C 0.074 174.806 174.700 0.053 0.000 0.990 102 T CA -0.610 61.511 62.100 0.034 0.000 0.976 102 T CB 1.681 70.626 68.868 0.128 0.000 0.970 102 T HN 0.816 nan 8.240 nan 0.000 0.438 103 K N 3.378 123.804 120.400 0.044 0.000 2.284 103 K HA 0.466 4.787 4.320 0.002 0.000 0.287 103 K C -0.788 175.875 176.600 0.105 0.000 1.081 103 K CA -0.385 55.937 56.287 0.058 0.000 0.910 103 K CB 0.206 32.725 32.500 0.031 0.000 1.088 103 K HN 0.332 nan 8.250 nan 0.000 0.478 104 V N 4.399 124.416 119.914 0.171 0.000 2.383 104 V HA 0.316 4.437 4.120 0.002 0.000 0.275 104 V C -0.175 175.999 176.094 0.132 0.000 1.036 104 V CA -0.520 61.888 62.300 0.179 0.000 0.889 104 V CB 0.849 32.848 31.823 0.293 0.000 0.985 104 V HN 0.842 nan 8.190 nan 0.000 0.459 105 E N 4.107 124.359 120.200 0.088 0.000 2.336 105 E HA 0.657 5.008 4.350 0.002 0.000 0.267 105 E C -1.397 175.234 176.600 0.052 0.000 0.906 105 E CA -0.650 55.790 56.400 0.067 0.000 0.781 105 E CB 2.120 31.851 29.700 0.050 0.000 1.261 105 E HN 0.564 nan 8.360 nan 0.000 0.436 106 I N 3.045 123.641 120.570 0.044 0.000 2.354 106 I HA 0.308 4.479 4.170 0.002 0.000 0.292 106 I C -0.132 175.999 176.117 0.023 0.000 0.989 106 I CA -0.574 60.744 61.300 0.032 0.000 1.188 106 I CB 1.136 39.154 38.000 0.031 0.000 1.342 106 I HN 0.508 nan 8.210 nan 0.000 0.457 107 K N 0.000 120.410 120.400 0.017 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.295 56.287 0.014 0.000 0.838 107 K CB 0.000 32.507 32.500 0.011 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543