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 3c0d_1_F DATA FIRST_RESID 4 DATA SEQUENCE LTKVKLCQLD DLXPFIGATV LIEGERVALF YIPDSGVYAV QDWDPIGKAY DATA SEQUENCE VXSRGIVGDI NGEXCVASPL YKQHFSLKSG QCLEDEAHCL KTWRVTVDDN DATA SEQUENCE QVCYLA 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.859 176.870 -0.018 0.000 1.165 4 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 4 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 5 T N 0.319 114.854 114.554 -0.032 0.000 2.900 5 T HA 0.551 4.902 4.350 0.000 0.000 0.295 5 T C -0.698 173.939 174.700 -0.106 0.000 1.044 5 T CA -0.613 61.451 62.100 -0.060 0.000 0.995 5 T CB 2.897 71.728 68.868 -0.061 0.000 1.072 5 T HN -0.034 nan 8.240 nan 0.000 0.473 6 K N 1.384 121.710 120.400 -0.125 0.000 2.316 6 K HA 0.787 5.108 4.320 0.000 0.000 0.251 6 K C -1.374 175.087 176.600 -0.232 0.000 0.934 6 K CA -0.869 55.313 56.287 -0.176 0.000 0.802 6 K CB 2.429 34.868 32.500 -0.101 0.000 1.171 6 K HN 0.247 nan 8.250 nan 0.000 0.426 7 V N 3.228 122.915 119.914 -0.377 0.000 2.588 7 V HA 0.231 4.352 4.120 0.000 0.000 0.304 7 V C -0.520 175.483 176.094 -0.150 0.000 1.042 7 V CA -1.256 60.850 62.300 -0.324 0.000 0.877 7 V CB 1.696 33.178 31.823 -0.569 0.000 0.996 7 V HN 0.638 nan 8.190 nan 0.000 0.425 8 K N 3.948 124.315 120.400 -0.055 0.000 2.472 8 K HA 0.133 4.453 4.320 0.000 0.000 0.280 8 K C 0.222 176.852 176.600 0.050 0.000 1.028 8 K CA 0.027 56.308 56.287 -0.009 0.000 1.045 8 K CB 1.132 33.622 32.500 -0.016 0.000 0.902 8 K HN 0.522 nan 8.250 nan 0.000 0.478 9 L N 2.245 123.498 121.223 0.051 0.000 2.653 9 L HA 0.126 4.466 4.340 0.000 0.000 0.230 9 L C 0.011 176.870 176.870 -0.017 0.000 1.055 9 L CA 0.691 55.563 54.840 0.053 0.000 0.880 9 L CB 0.508 42.620 42.059 0.089 0.000 1.195 9 L HN 0.988 nan 8.230 nan 0.000 0.492 10 C N -3.132 116.149 119.300 -0.031 0.000 2.948 10 C HA 0.383 4.843 4.460 0.000 0.000 0.328 10 C C -1.368 173.584 174.990 -0.064 0.000 1.289 10 C CA -1.176 57.809 59.018 -0.054 0.000 1.200 10 C CB 0.377 28.073 27.740 -0.074 0.000 1.341 10 C HN 0.195 nan 8.230 nan 0.000 0.462 11 Q N 1.029 120.787 119.800 -0.070 0.000 2.261 11 Q HA 0.327 4.667 4.340 0.000 0.000 0.252 11 Q C 0.818 176.748 176.000 -0.116 0.000 0.915 11 Q CA -0.463 55.293 55.803 -0.079 0.000 0.915 11 Q CB 1.682 30.382 28.738 -0.063 0.000 1.204 11 Q HN 0.848 nan 8.270 nan 0.000 0.421 12 L N 3.534 124.668 121.223 -0.147 0.000 2.042 12 L HA -0.202 4.138 4.340 0.000 0.000 0.210 12 L C 1.440 178.171 176.870 -0.232 0.000 1.076 12 L CA 2.275 56.969 54.840 -0.244 0.000 0.749 12 L CB -0.445 41.453 42.059 -0.268 0.000 0.893 12 L HN 0.746 nan 8.230 nan 0.000 0.432 13 D N -2.173 118.145 120.400 -0.137 0.000 2.358 13 D HA -0.155 4.485 4.640 0.000 0.000 0.241 13 D C 0.727 176.991 176.300 -0.059 0.000 1.094 13 D CA 0.474 54.424 54.000 -0.083 0.000 0.907 13 D CB -0.435 40.337 40.800 -0.046 0.000 0.893 13 D HN 0.442 nan 8.370 nan 0.000 0.528 14 D N 0.048 120.400 120.400 -0.081 0.000 2.360 14 D HA 0.172 4.812 4.640 0.000 0.000 0.210 14 D C 0.934 177.201 176.300 -0.055 0.000 1.047 14 D CA 0.021 53.985 54.000 -0.059 0.000 0.854 14 D CB 1.195 41.955 40.800 -0.067 0.000 0.936 14 D HN 0.312 nan 8.370 nan 0.000 0.514 18 F N -0.752 119.257 119.950 0.098 0.000 2.705 18 F HA -0.256 4.272 4.527 0.000 0.000 0.413 18 F C 0.553 176.514 175.800 0.269 0.000 0.588 18 F CA 0.744 58.850 58.000 0.176 0.000 1.187 18 F CB -1.548 37.502 39.000 0.083 0.000 1.737 18 F HN 0.322 nan 8.300 nan 0.000 0.285 19 I N 0.683 121.453 120.570 0.333 0.000 2.328 19 I HA 0.459 4.630 4.170 0.000 0.000 0.287 19 I C 1.135 177.278 176.117 0.044 0.000 1.012 19 I CA -0.300 61.136 61.300 0.227 0.000 1.195 19 I CB 1.019 39.106 38.000 0.145 0.000 1.350 19 I HN 0.121 nan 8.210 nan 0.000 0.464 20 G N 4.818 113.558 108.800 -0.099 0.000 2.474 20 G HA2 0.425 4.385 3.960 0.000 0.000 0.233 20 G HA3 0.425 4.385 3.960 0.000 0.000 0.233 20 G C -0.390 174.293 174.900 -0.361 0.000 1.278 20 G CA -0.111 44.566 45.100 -0.704 0.000 0.861 20 G HN 0.770 nan 8.290 nan 0.000 0.567 21 A N 1.256 123.836 122.820 -0.399 0.000 2.422 21 A HA 0.792 5.113 4.320 0.000 0.000 0.302 21 A C 0.151 177.596 177.584 -0.231 0.000 1.041 21 A CA -0.203 51.697 52.037 -0.229 0.000 0.708 21 A CB 1.535 20.433 19.000 -0.170 0.000 1.257 21 A HN 1.432 nan 8.150 nan 0.000 0.414 22 T N -0.216 114.235 114.554 -0.172 0.000 2.837 22 T HA 0.696 5.046 4.350 0.000 0.000 0.285 22 T C 0.141 174.738 174.700 -0.171 0.000 0.984 22 T CA -0.004 61.995 62.100 -0.168 0.000 1.049 22 T CB 0.668 69.454 68.868 -0.137 0.000 0.947 22 T HN 1.837 nan 8.240 nan 0.000 0.472 23 V N 0.501 120.292 119.914 -0.206 0.000 3.160 23 V HA 0.829 4.949 4.120 0.000 0.000 0.310 23 V C -1.449 174.490 176.094 -0.258 0.000 1.181 23 V CA -1.407 60.766 62.300 -0.210 0.000 1.047 23 V CB 1.781 33.477 31.823 -0.212 0.000 1.068 23 V HN 0.747 nan 8.190 nan 0.000 0.441 24 L N 2.002 123.082 121.223 -0.240 0.000 2.333 24 L HA 0.641 4.981 4.340 0.000 0.000 0.280 24 L C -0.464 176.228 176.870 -0.296 0.000 1.004 24 L CA -0.612 54.078 54.840 -0.250 0.000 0.820 24 L CB 1.144 43.100 42.059 -0.173 0.000 1.247 24 L HN 0.630 nan 8.230 nan 0.000 0.416 25 I N 4.636 124.968 120.570 -0.397 0.000 2.428 25 I HA 0.240 4.410 4.170 0.000 0.000 0.279 25 I C 0.044 176.028 176.117 -0.222 0.000 1.040 25 I CA -0.535 60.475 61.300 -0.484 0.000 1.171 25 I CB 0.699 38.141 38.000 -0.931 0.000 1.312 25 I HN 0.544 nan 8.210 nan 0.000 0.470 26 E N 4.747 124.885 120.200 -0.103 0.000 2.328 26 E HA -0.262 4.088 4.350 0.000 0.000 0.233 26 E C 1.104 177.696 176.600 -0.014 0.000 1.219 26 E CA 1.105 57.499 56.400 -0.010 0.000 0.717 26 E CB -1.189 28.547 29.700 0.060 0.000 1.210 26 E HN 1.183 nan 8.360 nan 0.000 0.381 27 G N -0.393 108.376 108.800 -0.053 0.000 2.195 27 G HA2 -0.319 3.641 3.960 0.000 0.000 0.246 27 G HA3 -0.319 3.641 3.960 0.000 0.000 0.246 27 G C 0.045 174.917 174.900 -0.046 0.000 0.984 27 G CA 0.434 45.507 45.100 -0.046 0.000 0.633 27 G HN 0.345 nan 8.290 nan 0.000 0.525 28 E N 0.201 120.374 120.200 -0.045 0.000 2.191 28 E HA 0.495 4.845 4.350 0.000 0.000 0.278 28 E C 0.238 176.754 176.600 -0.140 0.000 0.972 28 E CA -0.862 55.535 56.400 -0.004 0.000 0.804 28 E CB 1.317 31.138 29.700 0.203 0.000 1.110 28 E HN 0.243 nan 8.360 nan 0.000 0.394 29 R N 2.045 122.489 120.500 -0.093 0.000 2.296 29 R HA 0.206 4.546 4.340 0.000 0.000 0.323 29 R C -0.976 175.233 176.300 -0.153 0.000 1.067 29 R CA -0.045 55.955 56.100 -0.167 0.000 0.946 29 R CB 0.367 30.532 30.300 -0.224 0.000 0.991 29 R HN 0.225 nan 8.270 nan 0.000 0.448 30 V N 2.956 122.692 119.914 -0.296 0.000 2.735 30 V HA 0.660 4.780 4.120 0.000 0.000 0.310 30 V C -0.444 175.520 176.094 -0.216 0.000 1.061 30 V CA -0.982 61.103 62.300 -0.358 0.000 0.913 30 V CB 1.970 33.329 31.823 -0.773 0.000 1.005 30 V HN 0.878 nan 8.190 nan 0.000 0.428 31 A N 4.720 127.474 122.820 -0.109 0.000 2.330 31 A HA 0.903 5.223 4.320 0.000 0.000 0.327 31 A C -0.954 176.531 177.584 -0.166 0.000 1.155 31 A CA -0.503 51.446 52.037 -0.146 0.000 0.803 31 A CB 0.792 19.763 19.000 -0.049 0.000 1.208 31 A HN 0.776 nan 8.150 nan 0.000 0.477 32 L N 1.390 122.419 121.223 -0.323 0.000 2.325 32 L HA 0.666 5.006 4.340 0.000 0.000 0.278 32 L C -1.330 175.281 176.870 -0.432 0.000 1.023 32 L CA -0.362 54.345 54.840 -0.221 0.000 0.811 32 L CB 1.660 43.622 42.059 -0.162 0.000 1.249 32 L HN 0.683 nan 8.230 nan 0.000 0.431 33 F N 1.598 121.585 119.950 0.061 0.000 2.579 33 F HA 0.267 4.794 4.527 0.000 0.000 0.325 33 F C -0.612 175.189 175.800 0.001 0.000 1.162 33 F CA -0.602 57.435 58.000 0.062 0.000 0.946 33 F CB 1.412 40.488 39.000 0.125 0.000 1.211 33 F HN 0.217 nan 8.300 nan 0.000 0.447 34 Y N 5.690 125.971 120.300 -0.032 0.000 2.404 34 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 34 Y C -0.994 174.687 175.900 -0.366 0.000 0.970 34 Y CA -1.810 56.179 58.100 -0.185 0.000 1.180 34 Y CB 0.431 38.807 38.460 -0.140 0.000 1.138 34 Y HN 0.332 nan 8.280 nan 0.000 0.510 35 I N 10.788 131.082 120.570 -0.460 0.000 2.388 35 I HA 0.229 4.399 4.170 0.000 0.000 0.281 35 I C -1.717 174.046 176.117 -0.591 0.000 1.046 35 I CA -2.438 58.420 61.300 -0.736 0.000 1.187 35 I CB 0.982 38.759 38.000 -0.371 0.000 1.351 35 I HN 0.456 nan 8.210 nan 0.000 0.472 36 P HA -0.295 nan 4.420 nan 0.000 0.216 36 P C 1.316 178.527 177.300 -0.149 0.000 1.062 36 P CA 2.117 64.916 63.100 -0.501 0.000 0.995 36 P CB 0.095 31.592 31.700 -0.338 0.000 0.762 37 D N -1.221 119.125 120.400 -0.091 0.000 2.178 37 D HA -0.104 4.536 4.640 0.000 0.000 0.201 37 D C 1.074 177.376 176.300 0.005 0.000 0.980 37 D CA 1.879 55.872 54.000 -0.013 0.000 0.842 37 D CB -0.776 40.034 40.800 0.018 0.000 0.948 37 D HN 0.270 nan 8.370 nan 0.000 0.472 38 S N -0.697 114.994 115.700 -0.015 0.000 2.539 38 S HA 0.525 4.995 4.470 0.000 0.000 0.221 38 S C 1.101 175.651 174.600 -0.083 0.000 0.987 38 S CA -0.142 58.074 58.200 0.026 0.000 0.929 38 S CB 1.000 64.299 63.200 0.164 0.000 0.832 38 S HN 0.786 nan 8.310 nan 0.000 0.492 39 G N 1.033 109.758 108.800 -0.126 0.000 2.582 39 G HA2 -0.030 3.931 3.960 0.000 0.000 0.222 39 G HA3 -0.030 3.931 3.960 0.000 0.000 0.222 39 G C -0.912 173.790 174.900 -0.331 0.000 1.311 39 G CA -0.429 44.577 45.100 -0.158 0.000 0.915 39 G HN 0.930 nan 8.290 nan 0.000 0.528 40 V N 0.758 120.509 119.914 -0.272 0.000 2.384 40 V HA 0.751 4.871 4.120 0.000 0.000 0.287 40 V C -0.770 175.206 176.094 -0.197 0.000 1.020 40 V CA -1.033 61.138 62.300 -0.214 0.000 0.850 40 V CB 0.640 32.417 31.823 -0.078 0.000 0.987 40 V HN 0.932 nan 8.190 nan 0.000 0.436 41 Y N 4.498 124.905 120.300 0.178 0.000 2.387 41 Y HA 0.783 5.333 4.550 0.000 0.000 0.330 41 Y C 0.553 176.591 175.900 0.230 0.000 1.133 41 Y CA -0.753 57.462 58.100 0.191 0.000 1.152 41 Y CB 1.820 40.388 38.460 0.179 0.000 1.215 41 Y HN 0.798 nan 8.280 nan 0.000 0.466 42 A N 2.757 125.815 122.820 0.397 0.000 2.285 42 A HA 0.754 5.074 4.320 0.000 0.000 0.310 42 A C -0.862 176.981 177.584 0.431 0.000 1.266 42 A CA -0.605 51.626 52.037 0.323 0.000 0.832 42 A CB 0.032 19.171 19.000 0.232 0.000 1.163 42 A HN 0.710 nan 8.150 nan 0.000 0.499 43 V N 0.952 121.097 119.914 0.385 0.000 3.046 43 V HA 0.720 4.840 4.120 0.000 0.000 0.316 43 V C -0.071 176.243 176.094 0.367 0.000 1.104 43 V CA -1.068 61.472 62.300 0.400 0.000 1.006 43 V CB 1.394 33.392 31.823 0.292 0.000 1.058 43 V HN 1.054 nan 8.190 nan 0.000 0.440 44 Q N 0.209 120.267 119.800 0.430 0.000 2.432 44 Q HA 0.142 4.482 4.340 0.000 0.000 0.264 44 Q C -0.049 176.091 176.000 0.232 0.000 1.035 44 Q CA 0.503 56.525 55.803 0.364 0.000 0.908 44 Q CB 0.599 29.567 28.738 0.382 0.000 1.280 44 Q HN 0.852 nan 8.270 nan 0.000 0.455 45 D N 1.198 121.745 120.400 0.246 0.000 2.350 45 D HA -0.009 4.631 4.640 0.000 0.000 0.213 45 D C -0.779 175.730 176.300 0.349 0.000 1.031 45 D CA -0.220 53.928 54.000 0.246 0.000 0.861 45 D CB 0.295 41.207 40.800 0.187 0.000 0.926 45 D HN 0.609 nan 8.370 nan 0.000 0.520 46 W N 2.154 123.557 121.300 0.170 0.000 2.342 46 W HA 0.280 4.940 4.660 0.000 0.000 0.310 46 W C -0.645 175.808 176.519 -0.110 0.000 1.128 46 W CA -0.752 56.568 57.345 -0.042 0.000 1.322 46 W CB 0.412 29.783 29.460 -0.149 0.000 1.251 46 W HN -0.109 nan 8.180 nan 0.000 0.439 47 D N 9.094 129.178 120.400 -0.527 0.000 2.342 47 D HA 0.019 4.659 4.640 0.000 0.000 0.260 47 D C -1.146 174.779 176.300 -0.625 0.000 1.278 47 D CA -1.806 51.891 54.000 -0.504 0.000 0.910 47 D CB 1.224 41.794 40.800 -0.383 0.000 1.079 47 D HN 0.203 nan 8.370 nan 0.000 0.496 48 P HA -0.046 nan 4.420 nan 0.000 0.239 48 P C 0.768 177.945 177.300 -0.205 0.000 1.184 48 P CA 0.705 63.754 63.100 -0.086 0.000 0.760 48 P CB 0.158 31.935 31.700 0.129 0.000 0.884 49 I N -2.425 117.989 120.570 -0.261 0.000 4.081 49 I HA 0.295 4.465 4.170 0.000 0.000 0.333 49 I C 1.678 177.756 176.117 -0.065 0.000 1.413 49 I CA 0.191 61.339 61.300 -0.253 0.000 1.110 49 I CB 0.402 38.247 38.000 -0.257 0.000 1.082 49 I HN -0.085 nan 8.210 nan 0.000 0.402 50 G N 0.111 108.842 108.800 -0.115 0.000 2.663 50 G HA2 0.088 4.048 3.960 0.000 0.000 0.200 50 G HA3 0.088 4.048 3.960 0.000 0.000 0.200 50 G C 0.213 174.975 174.900 -0.229 0.000 1.114 50 G CA -0.096 45.008 45.100 0.007 0.000 0.861 50 G HN 0.059 nan 8.290 nan 0.000 0.702 51 K N -0.233 119.823 120.400 -0.573 0.000 4.278 51 K HA 0.042 4.362 4.320 0.000 0.000 0.306 51 K C -0.205 175.662 176.600 -1.221 0.000 1.041 51 K CA 0.880 56.606 56.287 -0.934 0.000 0.957 51 K CB -2.342 30.023 32.500 -0.226 0.000 1.522 51 K HN 1.586 nan 8.250 nan 0.000 0.437 52 A N 0.834 122.565 122.820 -1.815 0.000 2.549 52 A HA 0.576 4.897 4.320 0.000 0.000 0.291 52 A C -1.787 175.413 177.584 -0.639 0.000 1.034 52 A CA -1.037 50.448 52.037 -0.921 0.000 0.655 52 A CB 0.624 19.391 19.000 -0.388 0.000 1.299 52 A HN 0.200 nan 8.150 nan 0.000 0.427 53 Y N 0.956 121.286 120.300 0.049 0.000 2.595 53 Y HA 0.473 5.023 4.550 0.000 0.000 0.347 53 Y C 0.784 176.686 175.900 0.004 0.000 1.025 53 Y CA 0.159 58.326 58.100 0.112 0.000 1.295 53 Y CB 0.911 39.477 38.460 0.177 0.000 1.147 53 Y HN 0.916 nan 8.280 nan 0.000 0.515 57 R N 1.809 122.385 120.500 0.126 0.000 2.437 57 R HA 0.407 4.747 4.340 0.000 0.000 0.257 57 R C 0.940 177.325 176.300 0.141 0.000 0.927 57 R CA 0.467 56.630 56.100 0.104 0.000 1.078 57 R CB 0.457 30.788 30.300 0.053 0.000 1.161 57 R HN 0.451 nan 8.270 nan 0.000 0.529 58 G N 1.380 110.309 108.800 0.215 0.000 2.390 58 G HA2 0.374 4.334 3.960 0.000 0.000 0.270 58 G HA3 0.374 4.334 3.960 0.000 0.000 0.270 58 G C -0.116 174.899 174.900 0.191 0.000 1.211 58 G CA -0.498 44.706 45.100 0.173 0.000 0.842 58 G HN -0.021 nan 8.290 nan 0.000 0.519 59 I N 1.578 122.222 120.570 0.123 0.000 2.587 59 I HA 0.061 4.231 4.170 0.000 0.000 0.284 59 I C 0.835 177.018 176.117 0.109 0.000 1.134 59 I CA 0.241 61.612 61.300 0.118 0.000 1.410 59 I CB 1.049 39.096 38.000 0.079 0.000 1.392 59 I HN 0.315 nan 8.210 nan 0.000 0.545 60 V N 4.316 124.305 119.914 0.126 0.000 2.439 60 V HA 0.989 5.109 4.120 0.000 0.000 0.282 60 V C 0.359 176.515 176.094 0.103 0.000 1.039 60 V CA -0.191 62.161 62.300 0.088 0.000 0.913 60 V CB 0.623 32.508 31.823 0.103 0.000 0.983 60 V HN 0.827 nan 8.190 nan 0.000 0.460 61 G N 2.455 111.302 108.800 0.077 0.000 2.975 61 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 61 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 61 G C -1.830 173.087 174.900 0.027 0.000 1.334 61 G CA -0.501 44.620 45.100 0.034 0.000 0.843 61 G HN 0.735 nan 8.290 nan 0.000 0.548 62 D N -0.220 120.174 120.400 -0.010 0.000 2.350 62 D HA 0.544 5.184 4.640 0.000 0.000 0.245 62 D C -0.940 175.320 176.300 -0.066 0.000 1.036 62 D CA -0.298 53.692 54.000 -0.016 0.000 0.848 62 D CB 1.817 42.619 40.800 0.003 0.000 1.307 62 D HN 0.043 nan 8.370 nan 0.000 0.469 63 I N 2.795 123.320 120.570 -0.075 0.000 2.503 63 I HA 0.188 4.358 4.170 0.000 0.000 0.282 63 I C 0.168 176.244 176.117 -0.068 0.000 1.059 63 I CA -0.436 60.799 61.300 -0.107 0.000 1.081 63 I CB 0.834 38.725 38.000 -0.181 0.000 1.210 63 I HN 0.626 nan 8.210 nan 0.000 0.450 64 N N 4.668 123.335 118.700 -0.055 0.000 2.740 64 N HA -0.238 4.502 4.740 0.000 0.000 0.248 64 N C 1.158 176.653 175.510 -0.024 0.000 1.062 64 N CA 0.537 53.565 53.050 -0.037 0.000 0.704 64 N CB -0.557 37.907 38.487 -0.039 0.000 0.968 64 N HN 1.134 nan 8.380 nan 0.000 0.547 65 G N -0.312 108.477 108.800 -0.017 0.000 2.363 65 G HA2 -0.396 3.564 3.960 0.000 0.000 0.238 65 G HA3 -0.396 3.564 3.960 0.000 0.000 0.238 65 G C 0.068 174.971 174.900 0.004 0.000 1.062 65 G CA 0.922 46.020 45.100 -0.003 0.000 0.629 65 G HN 0.614 nan 8.290 nan 0.000 0.514 69 V N 1.278 121.217 119.914 0.041 0.000 2.655 69 V HA 0.788 4.908 4.120 0.000 0.000 0.301 69 V C -0.270 175.906 176.094 0.137 0.000 1.082 69 V CA 0.244 62.535 62.300 -0.016 0.000 0.899 69 V CB 1.464 33.105 31.823 -0.303 0.000 1.014 69 V HN 1.635 nan 8.190 nan 0.000 0.429 70 A N 4.877 127.752 122.820 0.091 0.000 2.309 70 A HA 0.686 5.006 4.320 0.000 0.000 0.290 70 A C 0.492 178.083 177.584 0.012 0.000 1.206 70 A CA 0.386 52.378 52.037 -0.075 0.000 0.850 70 A CB 0.861 19.735 19.000 -0.209 0.000 1.118 70 A HN 1.541 nan 8.150 nan 0.000 0.523 71 S N 3.668 119.408 115.700 0.067 0.000 2.558 71 S HA 0.153 4.624 4.470 0.000 0.000 0.293 71 S C -1.205 173.378 174.600 -0.028 0.000 1.292 71 S CA -0.416 57.824 58.200 0.066 0.000 1.063 71 S CB 0.406 63.680 63.200 0.123 0.000 0.831 71 S HN 0.579 nan 8.310 nan 0.000 0.499 72 P HA 0.129 nan 4.420 nan 0.000 0.255 72 P C 0.626 177.833 177.300 -0.155 0.000 1.301 72 P CA 0.227 63.286 63.100 -0.069 0.000 0.817 72 P CB 0.088 31.768 31.700 -0.034 0.000 1.259 73 L N -1.862 119.223 121.223 -0.230 0.000 2.488 73 L HA 0.167 4.507 4.340 0.000 0.000 0.186 73 L C 1.407 177.868 176.870 -0.682 0.000 1.124 73 L CA 0.725 55.267 54.840 -0.498 0.000 0.838 73 L CB -0.284 41.437 42.059 -0.563 0.000 1.107 73 L HN -0.188 nan 8.230 nan 0.000 0.494 74 Y N -0.320 119.942 120.300 -0.063 0.000 2.641 74 Y HA 0.216 4.766 4.550 0.000 0.000 0.248 74 Y C 0.259 176.108 175.900 -0.086 0.000 1.170 74 Y CA -1.156 56.904 58.100 -0.066 0.000 1.201 74 Y CB 0.353 38.772 38.460 -0.069 0.000 1.232 74 Y HN -0.019 nan 8.280 nan 0.000 0.537 75 K N -1.109 119.270 120.400 -0.035 0.000 3.193 75 K HA -0.254 4.066 4.320 0.000 0.000 0.294 75 K C -0.423 175.998 176.600 -0.298 0.000 1.185 75 K CA 0.527 56.726 56.287 -0.148 0.000 0.866 75 K CB -1.954 30.483 32.500 -0.105 0.000 1.227 75 K HN 0.463 nan 8.250 nan 0.000 0.467 76 Q N 0.744 120.423 119.800 -0.201 0.000 2.432 76 Q HA 0.170 4.510 4.340 0.000 0.000 0.264 76 Q C 0.392 176.022 176.000 -0.617 0.000 1.035 76 Q CA 0.517 56.107 55.803 -0.355 0.000 0.908 76 Q CB 0.415 28.944 28.738 -0.349 0.000 1.280 76 Q HN 0.148 nan 8.270 nan 0.000 0.455 77 H N 1.463 120.269 119.070 -0.441 0.000 2.467 77 H HA 0.376 4.932 4.556 0.000 0.000 0.326 77 H C -0.820 174.170 175.328 -0.562 0.000 1.094 77 H CA -0.242 55.600 56.048 -0.344 0.000 1.253 77 H CB 0.562 30.222 29.762 -0.170 0.000 1.439 77 H HN 0.435 nan 8.280 nan 0.000 0.479 78 F N 0.353 120.351 119.950 0.081 0.000 2.532 78 F HA 0.160 4.687 4.527 0.000 0.000 0.321 78 F C 0.765 176.571 175.800 0.011 0.000 1.089 78 F CA -0.779 57.247 58.000 0.043 0.000 0.926 78 F CB 1.876 40.895 39.000 0.032 0.000 1.168 78 F HN 0.300 nan 8.300 nan 0.000 0.459 79 S N 3.358 119.156 115.700 0.164 0.000 2.439 79 S HA 0.309 4.779 4.470 0.000 0.000 0.282 79 S C 1.002 175.606 174.600 0.007 0.000 1.170 79 S CA -0.607 57.620 58.200 0.045 0.000 1.054 79 S CB 0.214 63.420 63.200 0.011 0.000 0.956 79 S HN 0.721 nan 8.310 nan 0.000 0.490 80 L N 4.466 125.640 121.223 -0.082 0.000 2.450 80 L HA -0.055 4.285 4.340 0.000 0.000 0.224 80 L C 2.427 179.108 176.870 -0.315 0.000 1.149 80 L CA 0.980 55.736 54.840 -0.140 0.000 0.816 80 L CB -0.285 41.690 42.059 -0.140 0.000 0.932 80 L HN 0.686 nan 8.230 nan 0.000 0.449 81 K N -0.052 120.161 120.400 -0.313 0.000 2.056 81 K HA -0.097 4.223 4.320 0.000 0.000 0.205 81 K C 2.359 178.905 176.600 -0.091 0.000 1.035 81 K CA 1.348 57.472 56.287 -0.271 0.000 0.955 81 K CB 0.104 32.467 32.500 -0.227 0.000 0.769 81 K HN 0.245 nan 8.250 nan 0.000 0.447 82 S N -1.587 114.087 115.700 -0.044 0.000 2.441 82 S HA 0.185 4.655 4.470 0.000 0.000 0.224 82 S C 1.473 176.097 174.600 0.040 0.000 1.043 82 S CA 0.733 58.933 58.200 0.001 0.000 0.948 82 S CB 0.638 63.842 63.200 0.007 0.000 0.810 82 S HN 0.599 nan 8.310 nan 0.000 0.504 83 G N 0.380 109.224 108.800 0.073 0.000 2.213 83 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 83 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 83 G C -0.007 175.030 174.900 0.228 0.000 0.992 83 G CA 0.146 45.331 45.100 0.141 0.000 0.632 83 G HN 0.737 nan 8.290 nan 0.000 0.511 84 Q N 0.543 120.435 119.800 0.154 0.000 2.386 84 Q HA 0.443 4.783 4.340 0.000 0.000 0.282 84 Q C 0.598 176.688 176.000 0.150 0.000 1.050 84 Q CA 0.329 56.219 55.803 0.145 0.000 0.918 84 Q CB 0.628 29.406 28.738 0.066 0.000 1.266 84 Q HN 0.660 nan 8.270 nan 0.000 0.423 85 C N 5.721 125.078 119.300 0.095 0.000 2.347 85 C HA 0.324 4.785 4.460 0.000 0.000 0.353 85 C C 1.286 176.205 174.990 -0.119 0.000 1.273 85 C CA -0.816 58.104 59.018 -0.163 0.000 1.861 85 C CB -0.945 26.717 27.740 -0.129 0.000 2.420 85 C HN 1.008 nan 8.230 nan 0.000 0.542 86 L N 4.343 125.475 121.223 -0.151 0.000 1.955 86 L HA -0.065 4.275 4.340 0.000 0.000 0.213 86 L C 2.540 179.376 176.870 -0.057 0.000 1.072 86 L CA 1.920 56.716 54.840 -0.073 0.000 0.755 86 L CB -0.548 41.483 42.059 -0.047 0.000 0.888 86 L HN 0.744 nan 8.230 nan 0.000 0.432 87 E N -0.256 119.904 120.200 -0.066 0.000 2.382 87 E HA -0.005 4.345 4.350 0.000 0.000 0.190 87 E C -0.407 176.178 176.600 -0.024 0.000 1.125 87 E CA 0.227 56.605 56.400 -0.038 0.000 0.929 87 E CB -0.536 29.147 29.700 -0.028 0.000 1.053 87 E HN 0.370 nan 8.360 nan 0.000 0.475 88 D N 1.362 121.752 120.400 -0.017 0.000 2.251 88 D HA -0.053 4.587 4.640 0.000 0.000 0.210 88 D C -0.322 175.997 176.300 0.031 0.000 1.304 88 D CA -0.129 53.888 54.000 0.028 0.000 0.912 88 D CB 0.566 41.429 40.800 0.105 0.000 1.553 88 D HN 0.190 nan 8.370 nan 0.000 0.526 89 E N 1.883 122.088 120.200 0.009 0.000 2.301 89 E HA 0.334 4.684 4.350 0.000 0.000 0.195 89 E C 0.619 177.212 176.600 -0.011 0.000 1.171 89 E CA -0.161 56.242 56.400 0.005 0.000 1.142 89 E CB 0.468 30.166 29.700 -0.004 0.000 1.218 89 E HN 0.264 nan 8.360 nan 0.000 0.448 90 A N 0.589 123.387 122.820 -0.036 0.000 2.138 90 A HA 0.114 4.434 4.320 0.000 0.000 0.203 90 A C 0.451 177.917 177.584 -0.197 0.000 1.286 90 A CA -0.163 51.788 52.037 -0.143 0.000 0.929 90 A CB 0.105 18.961 19.000 -0.240 0.000 0.975 90 A HN 0.279 nan 8.150 nan 0.000 0.480 91 H N -0.803 118.320 119.070 0.089 0.000 2.458 91 H HA 0.505 5.061 4.556 0.000 0.000 0.330 91 H C -1.122 174.326 175.328 0.199 0.000 1.111 91 H CA -0.319 55.821 56.048 0.154 0.000 1.245 91 H CB 1.423 31.317 29.762 0.221 0.000 1.456 91 H HN 0.288 nan 8.280 nan 0.000 0.488 92 C N 5.445 124.922 119.300 0.295 0.000 2.782 92 C HA 0.454 4.914 4.460 0.000 0.000 0.328 92 C C -0.787 174.308 174.990 0.174 0.000 1.145 92 C CA -0.713 58.447 59.018 0.236 0.000 1.358 92 C CB 0.148 27.967 27.740 0.132 0.000 1.841 92 C HN 0.733 nan 8.230 nan 0.000 0.477 93 L N 4.026 125.331 121.223 0.136 0.000 2.375 93 L HA 0.487 4.827 4.340 0.000 0.000 0.271 93 L C 0.335 177.244 176.870 0.065 0.000 1.107 93 L CA -0.418 54.460 54.840 0.064 0.000 0.806 93 L CB 0.577 42.626 42.059 -0.016 0.000 1.146 93 L HN 0.650 nan 8.230 nan 0.000 0.447 94 K N 1.269 121.702 120.400 0.054 0.000 2.326 94 K HA 0.230 4.551 4.320 0.000 0.000 0.275 94 K C -0.340 176.239 176.600 -0.035 0.000 1.018 94 K CA -0.185 56.042 56.287 -0.100 0.000 0.962 94 K CB 0.781 33.134 32.500 -0.246 0.000 0.953 94 K HN 0.794 nan 8.250 nan 0.000 0.475 95 T N 0.824 115.290 114.554 -0.146 0.000 2.848 95 T HA 0.400 4.750 4.350 0.000 0.000 0.285 95 T C -0.717 173.989 174.700 0.009 0.000 0.995 95 T CA -0.921 61.238 62.100 0.097 0.000 0.970 95 T CB 0.524 69.457 68.868 0.108 0.000 0.976 95 T HN 0.520 nan 8.240 nan 0.000 0.441 96 W N 2.181 123.528 121.300 0.078 0.000 2.512 96 W HA 0.477 5.137 4.660 0.000 0.000 0.335 96 W C 0.474 177.064 176.519 0.119 0.000 1.088 96 W CA -1.114 56.280 57.345 0.082 0.000 1.236 96 W CB 1.762 31.244 29.460 0.038 0.000 1.307 96 W HN 0.526 nan 8.180 nan 0.000 0.567 97 R N 1.760 122.460 120.500 0.333 0.000 2.297 97 R HA 0.445 4.785 4.340 0.000 0.000 0.308 97 R C -0.227 176.235 176.300 0.270 0.000 1.029 97 R CA -0.425 55.827 56.100 0.253 0.000 0.929 97 R CB 1.403 31.806 30.300 0.172 0.000 1.046 97 R HN 0.305 nan 8.270 nan 0.000 0.461 98 V N -1.205 118.839 119.914 0.217 0.000 3.130 98 V HA 0.795 4.915 4.120 0.000 0.000 0.310 98 V C -0.282 175.874 176.094 0.102 0.000 1.158 98 V CA -0.774 61.629 62.300 0.171 0.000 1.029 98 V CB 2.165 34.082 31.823 0.156 0.000 1.057 98 V HN 0.942 nan 8.190 nan 0.000 0.436 99 T N -0.913 113.678 114.554 0.061 0.000 2.841 99 T HA 0.869 5.219 4.350 0.000 0.000 0.296 99 T C -0.978 173.720 174.700 -0.004 0.000 1.166 99 T CA -0.752 61.364 62.100 0.027 0.000 1.007 99 T CB 1.688 70.572 68.868 0.026 0.000 1.253 99 T HN 1.150 nan 8.240 nan 0.000 0.511 100 V N 0.697 120.600 119.914 -0.018 0.000 2.962 100 V HA 0.556 4.677 4.120 0.000 0.000 0.313 100 V C -0.548 175.530 176.094 -0.027 0.000 1.099 100 V CA -0.672 61.604 62.300 -0.040 0.000 0.971 100 V CB 2.246 34.027 31.823 -0.070 0.000 1.028 100 V HN 1.078 nan 8.190 nan 0.000 0.430 101 D N -0.162 120.219 120.400 -0.032 0.000 2.680 101 D HA 0.176 4.816 4.640 0.000 0.000 0.295 101 D C 0.248 176.533 176.300 -0.024 0.000 1.097 101 D CA 0.426 54.413 54.000 -0.022 0.000 0.952 101 D CB 0.694 41.481 40.800 -0.021 0.000 1.491 101 D HN 0.608 nan 8.370 nan 0.000 0.486 102 D N -0.671 119.710 120.400 -0.032 0.000 3.029 102 D HA 0.098 4.738 4.640 0.000 0.000 0.181 102 D C 0.145 176.417 176.300 -0.047 0.000 1.356 102 D CA -0.192 53.789 54.000 -0.031 0.000 1.532 102 D CB -0.017 40.768 40.800 -0.026 0.000 1.204 102 D HN -0.050 nan 8.370 nan 0.000 0.184 103 N N -0.132 118.538 118.700 -0.050 0.000 2.416 103 N HA 0.073 4.813 4.740 0.000 0.000 0.267 103 N C -0.766 174.702 175.510 -0.070 0.000 1.294 103 N CA 0.037 53.048 53.050 -0.066 0.000 0.891 103 N CB 0.685 39.141 38.487 -0.051 0.000 1.238 103 N HN -0.092 nan 8.380 nan 0.000 0.508 104 Q N 1.245 121.005 119.800 -0.065 0.000 2.320 104 Q HA 0.302 4.642 4.340 0.000 0.000 0.268 104 Q C -1.501 174.463 176.000 -0.061 0.000 1.023 104 Q CA -0.523 55.245 55.803 -0.058 0.000 0.744 104 Q CB 1.605 30.317 28.738 -0.043 0.000 1.246 104 Q HN -0.028 nan 8.270 nan 0.000 0.462 105 V N 3.738 123.613 119.914 -0.065 0.000 2.465 105 V HA 0.606 4.726 4.120 0.000 0.000 0.279 105 V C -0.243 175.841 176.094 -0.015 0.000 1.045 105 V CA -0.432 61.836 62.300 -0.054 0.000 0.938 105 V CB 1.063 32.840 31.823 -0.077 0.000 0.986 105 V HN 0.923 nan 8.190 nan 0.000 0.467 106 C N 4.061 123.365 119.300 0.007 0.000 2.994 106 C HA 0.659 5.119 4.460 0.000 0.000 0.305 106 C C -0.689 174.355 174.990 0.091 0.000 1.251 106 C CA -1.202 57.830 59.018 0.024 0.000 1.478 106 C CB 1.764 29.479 27.740 -0.042 0.000 1.922 106 C HN 0.906 nan 8.230 nan 0.000 0.472 107 Y N 0.245 120.554 120.300 0.016 0.000 2.360 107 Y HA 0.790 5.340 4.550 0.000 0.000 0.337 107 Y C -0.637 175.308 175.900 0.075 0.000 1.039 107 Y CA -1.296 56.841 58.100 0.062 0.000 1.109 107 Y CB 0.517 39.020 38.460 0.072 0.000 1.201 107 Y HN 0.521 nan 8.280 nan 0.000 0.458 108 L N 4.903 126.205 121.223 0.131 0.000 2.485 108 L HA 0.497 4.837 4.340 0.000 0.000 0.279 108 L C 0.412 177.330 176.870 0.080 0.000 1.124 108 L CA 0.351 55.217 54.840 0.043 0.000 0.888 108 L CB -0.423 41.687 42.059 0.085 0.000 1.217 108 L HN 0.969 nan 8.230 nan 0.000 0.464 109 A N 0.000 122.784 122.820 -0.059 0.000 2.254 109 A HA 0.000 4.320 4.320 0.000 0.000 0.244 109 A CA 0.000 52.052 52.037 0.025 0.000 0.836 109 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486