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 2qja_1_B DATA FIRST_RESID 11 DATA SEQUENCE KSScKRHPLY VDFSDVGWND WIVAPPGYHA FYcHGEcPFP LADHLNSTNH DATA SEQUENCE AIVQTLVNSV NSKIPKACcV PTELSAISML YLDENEKVVL KNYQDMVVEG DATA SEQUENCE cGcR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.632 176.600 0.053 0.000 0.988 11 K CA 0.000 56.314 56.287 0.045 0.000 0.838 11 K CB 0.000 32.525 32.500 0.041 0.000 1.064 12 S N -0.024 115.715 115.700 0.066 0.000 2.540 12 S HA 0.534 5.005 4.470 0.001 0.000 0.275 12 S C -0.626 174.019 174.600 0.074 0.000 1.123 12 S CA -0.337 57.908 58.200 0.076 0.000 0.907 12 S CB 1.739 65.002 63.200 0.106 0.000 1.081 12 S HN 0.110 nan 8.310 nan 0.000 0.476 13 S N 1.821 117.562 115.700 0.068 0.000 2.614 13 S HA 0.275 4.745 4.470 0.001 0.000 0.265 13 S C 0.288 174.931 174.600 0.072 0.000 1.303 13 S CA -0.476 57.761 58.200 0.062 0.000 1.000 13 S CB 0.638 63.889 63.200 0.086 0.000 0.935 13 S HN 0.944 nan 8.310 nan 0.000 0.551 14 c N 3.005 121.637 118.600 0.053 0.000 2.271 14 c HA 0.080 4.650 4.570 0.001 0.000 0.397 14 c C 0.245 174.372 174.090 0.061 0.000 1.533 14 c CA 0.531 56.897 56.329 0.060 0.000 1.433 14 c CB -2.288 40.248 42.510 0.044 0.000 2.511 14 c HN 0.781 nan 8.230 nan 0.000 0.610 15 K N 4.025 124.445 120.400 0.033 0.000 2.499 15 K HA 0.559 4.880 4.320 0.001 0.000 0.277 15 K C -0.926 175.583 176.600 -0.152 0.000 1.025 15 K CA -0.991 55.235 56.287 -0.101 0.000 0.900 15 K CB 0.944 33.289 32.500 -0.257 0.000 1.494 15 K HN 0.622 nan 8.250 nan 0.000 0.442 16 R N 1.076 121.455 120.500 -0.201 0.000 2.531 16 R HA 0.252 4.592 4.340 0.001 0.000 0.273 16 R C -0.797 175.281 176.300 -0.370 0.000 1.070 16 R CA -0.127 55.874 56.100 -0.165 0.000 1.112 16 R CB 0.681 30.918 30.300 -0.104 0.000 1.049 16 R HN 0.626 nan 8.270 nan 0.000 0.508 17 H N 2.685 121.634 119.070 -0.202 0.000 2.851 17 H HA 0.353 4.909 4.556 0.001 0.000 0.372 17 H C -2.362 172.922 175.328 -0.074 0.000 1.158 17 H CA -1.952 53.934 56.048 -0.270 0.000 1.159 17 H CB 2.095 31.395 29.762 -0.769 0.000 1.757 17 H HN 0.602 nan 8.280 nan 0.000 0.546 18 P HA 0.178 nan 4.420 nan 0.000 0.274 18 P C -0.761 176.596 177.300 0.095 0.000 1.231 18 P CA -0.498 62.616 63.100 0.023 0.000 0.790 18 P CB 1.456 33.161 31.700 0.008 0.000 0.951 19 L N 2.930 124.110 121.223 -0.071 0.000 2.710 19 L HA 0.414 4.754 4.340 0.001 0.000 0.262 19 L C -2.064 174.662 176.870 -0.240 0.000 0.940 19 L CA -0.840 53.983 54.840 -0.028 0.000 0.944 19 L CB 1.281 43.417 42.059 0.130 0.000 1.348 19 L HN 0.259 nan 8.230 nan 0.000 0.425 20 Y N 4.889 124.948 120.300 -0.402 0.000 2.328 20 Y HA 0.733 5.283 4.550 0.001 0.000 0.337 20 Y C -0.843 174.746 175.900 -0.519 0.000 1.008 20 Y CA -0.552 57.167 58.100 -0.635 0.000 1.129 20 Y CB 1.630 39.669 38.460 -0.702 0.000 1.185 20 Y HN 0.423 nan 8.280 nan 0.000 0.476 21 V N 6.861 126.040 119.914 -1.225 0.000 2.333 21 V HA 0.146 4.267 4.120 0.001 0.000 0.274 21 V C -0.288 175.136 176.094 -1.116 0.000 1.028 21 V CA -0.869 60.902 62.300 -0.882 0.000 0.851 21 V CB 1.065 32.509 31.823 -0.632 0.000 1.000 21 V HN 0.744 nan 8.190 nan 0.000 0.456 22 D N 3.630 123.633 120.400 -0.660 0.000 2.280 22 D HA 0.211 4.852 4.640 0.001 0.000 0.243 22 D C 0.347 176.409 176.300 -0.396 0.000 1.129 22 D CA -0.310 53.401 54.000 -0.481 0.000 0.848 22 D CB 1.254 41.973 40.800 -0.135 0.000 1.107 22 D HN 0.297 nan 8.370 nan 0.000 0.471 23 F N 1.878 121.688 119.950 -0.233 0.000 2.084 23 F HA -0.194 4.333 4.527 0.001 0.000 0.296 23 F C 2.827 178.463 175.800 -0.272 0.000 1.111 23 F CA 0.855 58.681 58.000 -0.289 0.000 1.224 23 F CB -1.300 37.605 39.000 -0.159 0.000 0.991 23 F HN 0.439 nan 8.300 nan 0.000 0.471 24 S N 0.042 115.757 115.700 0.025 0.000 2.369 24 S HA -0.334 4.137 4.470 0.001 0.000 0.225 24 S C 1.845 176.400 174.600 -0.075 0.000 1.043 24 S CA 1.626 59.817 58.200 -0.016 0.000 1.074 24 S CB -1.197 62.001 63.200 -0.004 0.000 0.962 24 S HN 0.380 nan 8.310 nan 0.000 0.433 25 D N 0.521 120.861 120.400 -0.099 0.000 2.421 25 D HA -0.059 4.582 4.640 0.001 0.000 0.223 25 D C 1.163 177.349 176.300 -0.190 0.000 0.979 25 D CA 0.842 54.766 54.000 -0.127 0.000 0.959 25 D CB -0.210 40.515 40.800 -0.124 0.000 0.874 25 D HN 0.349 nan 8.370 nan 0.000 0.513 26 V N -2.468 117.277 119.914 -0.282 0.000 3.356 26 V HA 0.435 4.555 4.120 0.001 0.000 0.274 26 V C 1.135 176.974 176.094 -0.425 0.000 1.631 26 V CA 0.893 62.959 62.300 -0.390 0.000 1.025 26 V CB 1.102 32.572 31.823 -0.588 0.000 0.840 26 V HN 0.329 nan 8.190 nan 0.000 0.419 27 G N -0.580 107.998 108.800 -0.370 0.000 4.205 27 G HA2 -0.122 3.838 3.960 0.001 0.000 0.200 27 G HA3 -0.122 3.838 3.960 0.001 0.000 0.200 27 G C 0.099 175.084 174.900 0.141 0.000 1.190 27 G CA 0.183 45.255 45.100 -0.046 0.000 0.861 27 G HN 0.221 nan 8.290 nan 0.000 0.326 28 W N 3.135 124.473 121.300 0.064 0.000 3.433 28 W HA 0.417 5.078 4.660 0.001 0.000 0.376 28 W C 1.261 177.619 176.519 -0.269 0.000 1.160 28 W CA -1.207 56.063 57.345 -0.125 0.000 1.832 28 W CB -1.186 28.012 29.460 -0.437 0.000 1.011 28 W HN 0.192 nan 8.180 nan 0.000 0.766 29 N N 2.247 120.992 118.700 0.074 0.000 2.187 29 N HA -0.224 4.516 4.740 0.001 0.000 0.194 29 N C 0.816 176.352 175.510 0.043 0.000 1.002 29 N CA 2.347 55.430 53.050 0.054 0.000 0.882 29 N CB -0.010 38.513 38.487 0.060 0.000 1.003 29 N HN 0.302 nan 8.380 nan 0.000 0.443 30 D N -2.664 117.788 120.400 0.087 0.000 2.520 30 D HA 0.003 4.643 4.640 0.001 0.000 0.223 30 D C 1.513 177.933 176.300 0.200 0.000 1.186 30 D CA -0.200 53.873 54.000 0.121 0.000 0.821 30 D CB -1.193 39.689 40.800 0.138 0.000 1.072 30 D HN 0.561 nan 8.370 nan 0.000 0.518 31 W N 1.039 122.391 121.300 0.087 0.000 3.058 31 W HA 0.438 5.099 4.660 0.000 0.000 0.306 31 W C -0.614 175.955 176.519 0.085 0.000 1.188 31 W CA -0.390 57.000 57.345 0.075 0.000 1.651 31 W CB 0.308 29.792 29.460 0.039 0.000 1.051 31 W HN -0.258 nan 8.180 nan 0.000 0.592 32 I N 2.617 122.950 120.570 -0.396 0.000 2.371 32 I HA 0.056 4.227 4.170 0.001 0.000 0.282 32 I C 1.232 177.262 176.117 -0.145 0.000 1.031 32 I CA -0.598 60.430 61.300 -0.452 0.000 1.180 32 I CB 1.937 39.384 38.000 -0.921 0.000 1.336 32 I HN -0.342 nan 8.210 nan 0.000 0.467 33 V N 4.841 124.738 119.914 -0.028 0.000 2.427 33 V HA -0.027 4.094 4.120 0.001 0.000 0.248 33 V C 1.008 177.117 176.094 0.025 0.000 1.051 33 V CA 1.294 63.601 62.300 0.012 0.000 1.048 33 V CB -0.727 31.112 31.823 0.026 0.000 0.666 33 V HN 0.819 nan 8.190 nan 0.000 0.456 34 A N -0.462 122.373 122.820 0.026 0.000 2.566 34 A HA 0.725 5.045 4.320 0.001 0.000 0.297 34 A C -2.963 174.671 177.584 0.083 0.000 1.059 34 A CA -1.203 50.874 52.037 0.066 0.000 0.691 34 A CB 1.381 20.417 19.000 0.060 0.000 1.282 34 A HN 0.048 nan 8.150 nan 0.000 0.401 35 P HA 0.338 nan 4.420 nan 0.000 0.302 35 P C -2.196 175.251 177.300 0.246 0.000 1.301 35 P CA -0.692 62.509 63.100 0.168 0.000 0.745 35 P CB 0.156 31.954 31.700 0.163 0.000 1.331 36 P HA 0.209 nan 4.420 nan 0.000 0.245 36 P C 0.500 177.685 177.300 -0.192 0.000 1.203 36 P CA 0.699 63.879 63.100 0.134 0.000 0.792 36 P CB 0.191 31.930 31.700 0.065 0.000 0.997 37 G N -0.865 107.679 108.800 -0.427 0.000 2.495 37 G HA2 0.546 4.506 3.960 0.001 0.000 0.294 37 G HA3 0.546 4.506 3.960 0.001 0.000 0.294 37 G C -2.296 172.253 174.900 -0.584 0.000 1.397 37 G CA -0.645 43.801 45.100 -1.089 0.000 0.790 37 G HN 0.052 nan 8.290 nan 0.000 0.486 38 Y N -1.929 117.712 120.300 -1.098 0.000 2.641 38 Y HA 0.706 5.256 4.550 0.001 0.000 0.333 38 Y C -1.375 174.229 175.900 -0.493 0.000 1.174 38 Y CA -1.574 56.269 58.100 -0.429 0.000 1.057 38 Y CB 0.603 38.982 38.460 -0.135 0.000 1.322 38 Y HN 0.642 nan 8.280 nan 0.000 0.457 39 H N 2.046 121.027 119.070 -0.147 0.000 2.934 39 H HA 0.610 5.167 4.556 0.001 0.000 0.273 39 H C 0.541 175.710 175.328 -0.264 0.000 1.121 39 H CA 0.645 56.528 56.048 -0.276 0.000 1.451 39 H CB 1.636 31.319 29.762 -0.131 0.000 1.469 39 H HN 0.879 nan 8.280 nan 0.000 0.476 40 A N 4.250 126.778 122.820 -0.487 0.000 1.984 40 A HA 0.150 4.470 4.320 0.001 0.000 0.214 40 A C 0.202 177.982 177.584 0.327 0.000 1.173 40 A CA -0.047 51.913 52.037 -0.130 0.000 0.673 40 A CB -0.279 18.503 19.000 -0.363 0.000 0.830 40 A HN 0.722 nan 8.150 nan 0.000 0.453 41 F N -3.215 116.793 119.950 0.095 0.000 2.134 41 F HA -0.122 4.406 4.527 0.002 0.000 0.307 41 F C 0.028 175.990 175.800 0.269 0.000 0.140 41 F CA 1.460 59.556 58.000 0.161 0.000 0.881 41 F CB -1.149 37.909 39.000 0.097 0.000 3.984 41 F HN 0.715 nan 8.300 nan 0.000 0.224 42 Y N -2.506 117.978 120.300 0.307 0.000 2.689 42 Y HA 0.717 5.268 4.550 0.001 0.000 0.333 42 Y C -1.280 174.782 175.900 0.270 0.000 1.208 42 Y CA -1.984 56.252 58.100 0.226 0.000 1.055 42 Y CB 1.013 39.560 38.460 0.145 0.000 1.304 42 Y HN 0.757 nan 8.280 nan 0.000 0.455 43 c N 2.976 121.747 118.600 0.285 0.000 2.355 43 c HA 0.740 5.310 4.570 0.001 0.000 0.332 43 c C -0.687 173.619 174.090 0.360 0.000 1.255 43 c CA -0.022 56.440 56.329 0.222 0.000 1.792 43 c CB 0.217 42.832 42.510 0.176 0.000 2.300 43 c HN 0.949 nan 8.230 nan 0.000 0.515 44 H N 0.135 119.339 119.070 0.223 0.000 3.068 44 H HA 0.601 5.158 4.556 0.001 0.000 0.342 44 H C -0.426 175.025 175.328 0.206 0.000 1.284 44 H CA 0.772 56.927 56.048 0.179 0.000 1.181 44 H CB 1.958 31.765 29.762 0.074 0.000 1.898 44 H HN 1.079 nan 8.280 nan 0.000 0.540 45 G N 2.545 111.096 108.800 -0.415 0.000 2.326 45 G HA2 -0.032 3.928 3.960 0.001 0.000 0.413 45 G HA3 -0.032 3.928 3.960 0.001 0.000 0.413 45 G C -1.223 173.589 174.900 -0.146 0.000 1.444 45 G CA -0.872 44.128 45.100 -0.165 0.000 1.002 45 G HN 0.472 nan 8.290 nan 0.000 0.649 46 E N -1.147 119.015 120.200 -0.063 0.000 2.437 46 E HA 0.280 4.631 4.350 0.001 0.000 0.263 46 E C -0.044 176.549 176.600 -0.013 0.000 1.030 46 E CA 0.211 56.593 56.400 -0.030 0.000 0.934 46 E CB 1.037 30.739 29.700 0.003 0.000 0.943 46 E HN 0.536 nan 8.360 nan 0.000 0.444 47 c N 6.497 125.094 118.600 -0.006 0.000 2.248 47 c HA 0.340 4.910 4.570 0.001 0.000 0.320 47 c C -1.814 172.284 174.090 0.014 0.000 1.065 47 c CA -1.329 55.000 56.329 0.000 0.000 1.558 47 c CB -0.137 42.378 42.510 0.007 0.000 1.787 47 c HN 0.499 nan 8.230 nan 0.000 0.426 48 P HA 0.351 nan 4.420 nan 0.000 0.284 48 P C -0.831 176.495 177.300 0.043 0.000 1.292 48 P CA -0.535 62.584 63.100 0.031 0.000 0.800 48 P CB 0.868 32.576 31.700 0.012 0.000 1.188 49 F N 2.008 121.950 119.950 -0.013 0.000 2.410 49 F HA 0.466 4.993 4.527 0.001 0.000 0.349 49 F C -2.014 173.777 175.800 -0.015 0.000 1.117 49 F CA -2.332 55.658 58.000 -0.017 0.000 1.104 49 F CB 0.323 39.314 39.000 -0.015 0.000 1.122 49 F HN 0.145 nan 8.300 nan 0.000 0.483 50 P HA 0.282 nan 4.420 nan 0.000 0.282 50 P C -1.121 175.923 177.300 -0.426 0.000 1.249 50 P CA -0.477 61.953 63.100 -1.116 0.000 0.806 50 P CB 1.349 32.474 31.700 -0.957 0.000 0.984 51 L N 1.564 122.629 121.223 -0.262 0.000 2.500 51 L HA 0.283 4.623 4.340 0.001 0.000 0.272 51 L C 1.200 177.934 176.870 -0.226 0.000 1.149 51 L CA -0.389 54.341 54.840 -0.184 0.000 0.897 51 L CB -0.086 41.908 42.059 -0.107 0.000 1.178 51 L HN 0.494 nan 8.230 nan 0.000 0.473 52 A N 2.743 125.390 122.820 -0.288 0.000 2.310 52 A HA 0.025 4.345 4.320 0.001 0.000 0.260 52 A C 1.258 178.650 177.584 -0.319 0.000 1.112 52 A CA -0.160 51.686 52.037 -0.318 0.000 0.804 52 A CB 0.230 18.992 19.000 -0.397 0.000 1.081 52 A HN 0.860 nan 8.150 nan 0.000 0.499 53 D N -0.302 119.968 120.400 -0.217 0.000 2.106 53 D HA -0.232 4.409 4.640 0.001 0.000 0.191 53 D C 1.480 177.703 176.300 -0.129 0.000 0.997 53 D CA 2.019 55.943 54.000 -0.127 0.000 0.834 53 D CB -0.305 40.471 40.800 -0.040 0.000 0.956 53 D HN 0.804 nan 8.370 nan 0.000 0.448 54 H N 0.132 119.182 119.070 -0.032 0.000 2.567 54 H HA -0.011 4.545 4.556 0.001 0.000 0.276 54 H C 1.850 177.161 175.328 -0.029 0.000 1.016 54 H CA 0.171 56.201 56.048 -0.031 0.000 1.186 54 H CB -0.403 29.338 29.762 -0.034 0.000 1.351 54 H HN 0.260 nan 8.280 nan 0.000 0.605 55 L N 0.779 121.849 121.223 -0.256 0.000 2.591 55 L HA 0.014 4.354 4.340 0.001 0.000 0.228 55 L C -0.178 176.664 176.870 -0.046 0.000 1.133 55 L CA 0.063 54.840 54.840 -0.106 0.000 0.880 55 L CB -0.648 41.312 42.059 -0.165 0.000 1.033 55 L HN 0.221 nan 8.230 nan 0.000 0.450 56 N N -0.025 118.650 118.700 -0.042 0.000 2.689 56 N HA -0.187 4.554 4.740 0.001 0.000 0.263 56 N C -0.169 175.333 175.510 -0.012 0.000 0.987 56 N CA 0.249 53.289 53.050 -0.018 0.000 0.782 56 N CB -1.257 37.231 38.487 0.001 0.000 0.903 56 N HN 0.165 nan 8.380 nan 0.000 0.547 57 S N -0.134 115.552 115.700 -0.023 0.000 2.601 57 S HA 0.436 4.907 4.470 0.001 0.000 0.271 57 S C 1.080 175.686 174.600 0.011 0.000 1.305 57 S CA -0.537 57.660 58.200 -0.004 0.000 1.022 57 S CB 0.898 64.089 63.200 -0.015 0.000 0.940 57 S HN 0.440 nan 8.310 nan 0.000 0.525 58 T N 0.960 115.534 114.554 0.033 0.000 2.874 58 T HA 0.265 4.615 4.350 0.001 0.000 0.281 58 T C 1.092 175.822 174.700 0.050 0.000 0.994 58 T CA -0.858 61.269 62.100 0.046 0.000 1.015 58 T CB 0.304 69.214 68.868 0.069 0.000 1.028 58 T HN 0.421 nan 8.240 nan 0.000 0.523 59 N N 0.471 119.200 118.700 0.048 0.000 2.094 59 N HA -0.201 4.540 4.740 0.001 0.000 0.191 59 N C 1.660 177.200 175.510 0.050 0.000 1.023 59 N CA 1.408 54.482 53.050 0.040 0.000 0.857 59 N CB -0.839 37.669 38.487 0.035 0.000 1.013 59 N HN 0.759 nan 8.380 nan 0.000 0.426 60 H N 0.676 119.753 119.070 0.012 0.000 2.321 60 H HA 0.004 4.561 4.556 0.001 0.000 0.300 60 H C 1.684 177.023 175.328 0.017 0.000 1.087 60 H CA 1.768 57.825 56.048 0.014 0.000 1.319 60 H CB -0.002 29.767 29.762 0.012 0.000 1.379 60 H HN 0.209 nan 8.280 nan 0.000 0.501 61 A N 0.891 123.804 122.820 0.155 0.000 1.969 61 A HA -0.069 4.252 4.320 0.001 0.000 0.218 61 A C 2.780 180.381 177.584 0.028 0.000 1.169 61 A CA 1.155 53.255 52.037 0.106 0.000 0.635 61 A CB -0.667 18.390 19.000 0.096 0.000 0.810 61 A HN 0.439 nan 8.150 nan 0.000 0.445 62 I N -0.695 119.886 120.570 0.018 0.000 2.252 62 I HA -0.197 3.974 4.170 0.001 0.000 0.245 62 I C 2.340 178.463 176.117 0.010 0.000 1.102 62 I CA 0.962 62.278 61.300 0.028 0.000 1.385 62 I CB -0.201 37.815 38.000 0.026 0.000 1.064 62 I HN 0.150 nan 8.210 nan 0.000 0.414 63 V N 0.368 120.248 119.914 -0.057 0.000 2.332 63 V HA -0.344 3.776 4.120 0.001 0.000 0.248 63 V C 2.435 178.455 176.094 -0.124 0.000 1.055 63 V CA 2.082 64.321 62.300 -0.102 0.000 1.038 63 V CB -0.631 31.091 31.823 -0.168 0.000 0.651 63 V HN 0.516 nan 8.190 nan 0.000 0.450 64 Q N -0.638 119.060 119.800 -0.170 0.000 2.119 64 Q HA -0.184 4.157 4.340 0.001 0.000 0.201 64 Q C 2.245 178.228 176.000 -0.028 0.000 0.972 64 Q CA 1.983 57.715 55.803 -0.117 0.000 0.847 64 Q CB -0.090 28.604 28.738 -0.072 0.000 0.903 64 Q HN 0.677 nan 8.270 nan 0.000 0.433 65 T N 1.300 115.860 114.554 0.011 0.000 2.746 65 T HA -0.143 4.207 4.350 0.001 0.000 0.267 65 T C 1.790 176.509 174.700 0.032 0.000 1.039 65 T CA 1.197 63.331 62.100 0.057 0.000 1.142 65 T CB -0.198 68.744 68.868 0.124 0.000 0.866 65 T HN 0.228 nan 8.240 nan 0.000 0.444 66 L N 0.621 121.848 121.223 0.007 0.000 2.017 66 L HA -0.097 4.244 4.340 0.001 0.000 0.208 66 L C 2.700 179.516 176.870 -0.091 0.000 1.073 66 L CA 0.961 55.746 54.840 -0.092 0.000 0.745 66 L CB -0.704 41.301 42.059 -0.090 0.000 0.894 66 L HN 0.130 nan 8.230 nan 0.000 0.432 67 V N 0.393 120.268 119.914 -0.065 0.000 2.332 67 V HA -0.332 3.789 4.120 0.001 0.000 0.248 67 V C 2.364 178.433 176.094 -0.041 0.000 1.055 67 V CA 2.172 64.438 62.300 -0.055 0.000 1.038 67 V CB -0.881 30.911 31.823 -0.052 0.000 0.651 67 V HN 0.635 nan 8.190 nan 0.000 0.450 68 N N 0.807 119.492 118.700 -0.026 0.000 2.205 68 N HA -0.206 4.534 4.740 0.001 0.000 0.186 68 N C 1.982 177.479 175.510 -0.023 0.000 1.015 68 N CA 1.907 54.950 53.050 -0.012 0.000 0.862 68 N CB -0.041 38.449 38.487 0.006 0.000 0.986 68 N HN 0.604 nan 8.380 nan 0.000 0.429 69 S N -0.633 115.041 115.700 -0.045 0.000 2.481 69 S HA 0.001 4.472 4.470 0.001 0.000 0.231 69 S C 1.793 176.352 174.600 -0.069 0.000 0.996 69 S CA 0.589 58.750 58.200 -0.065 0.000 0.942 69 S CB 0.099 63.222 63.200 -0.127 0.000 0.768 69 S HN 0.146 nan 8.310 nan 0.000 0.520 70 V N 1.251 121.127 119.914 -0.064 0.000 3.621 70 V HA 0.356 4.477 4.120 0.001 0.000 0.263 70 V C 0.084 176.157 176.094 -0.035 0.000 1.272 70 V CA 0.460 62.727 62.300 -0.055 0.000 1.080 70 V CB 0.115 31.900 31.823 -0.063 0.000 0.816 70 V HN 0.624 nan 8.190 nan 0.000 0.451 71 N N -0.624 118.059 118.700 -0.029 0.000 2.629 71 N HA 0.084 4.824 4.740 0.001 0.000 0.277 71 N C 0.488 175.992 175.510 -0.010 0.000 1.188 71 N CA 0.469 53.509 53.050 -0.018 0.000 0.835 71 N CB 1.733 40.210 38.487 -0.016 0.000 1.420 71 N HN 0.027 nan 8.380 nan 0.000 0.542 72 S N 2.099 117.795 115.700 -0.006 0.000 2.603 72 S HA 0.071 4.542 4.470 0.001 0.000 0.220 72 S C 1.239 175.841 174.600 0.005 0.000 0.967 72 S CA 0.175 58.374 58.200 -0.000 0.000 0.920 72 S CB 0.106 63.306 63.200 0.001 0.000 0.773 72 S HN 0.524 nan 8.310 nan 0.000 0.529 73 K N 0.550 120.952 120.400 0.004 0.000 2.366 73 K HA 0.166 4.487 4.320 0.001 0.000 0.198 73 K C -0.113 176.494 176.600 0.012 0.000 1.044 73 K CA 0.418 56.709 56.287 0.008 0.000 0.973 73 K CB 0.031 32.535 32.500 0.006 0.000 0.767 73 K HN 0.355 nan 8.250 nan 0.000 0.475 74 I N 3.314 123.890 120.570 0.010 0.000 2.315 74 I HA 0.165 4.335 4.170 0.001 0.000 0.291 74 I C -2.252 173.878 176.117 0.021 0.000 1.006 74 I CA -3.477 57.833 61.300 0.017 0.000 1.265 74 I CB 0.509 38.516 38.000 0.011 0.000 1.387 74 I HN -0.149 nan 8.210 nan 0.000 0.475 75 P HA 0.083 nan 4.420 nan 0.000 0.269 75 P C -0.287 177.034 177.300 0.036 0.000 1.215 75 P CA -0.308 62.811 63.100 0.032 0.000 0.780 75 P CB 0.615 32.337 31.700 0.036 0.000 0.898 76 K N 0.998 121.417 120.400 0.033 0.000 2.336 76 K HA 0.360 4.681 4.320 0.001 0.000 0.262 76 K C 0.734 177.361 176.600 0.044 0.000 0.992 76 K CA -0.442 55.867 56.287 0.037 0.000 0.927 76 K CB 0.057 32.576 32.500 0.032 0.000 0.956 76 K HN 0.505 nan 8.250 nan 0.000 0.495 77 A N 0.951 123.801 122.820 0.049 0.000 2.475 77 A HA 0.020 4.341 4.320 0.001 0.000 0.239 77 A C -0.031 177.576 177.584 0.037 0.000 1.087 77 A CA -0.314 51.755 52.037 0.054 0.000 0.779 77 A CB 0.216 19.249 19.000 0.054 0.000 1.036 77 A HN 0.775 nan 8.150 nan 0.000 0.506 78 C N 0.532 119.855 119.300 0.039 0.000 2.391 78 C HA 0.535 4.996 4.460 0.001 0.000 0.339 78 C C 0.544 175.555 174.990 0.034 0.000 1.205 78 C CA -0.673 58.364 59.018 0.032 0.000 1.937 78 C CB 0.369 28.134 27.740 0.041 0.000 2.341 78 C HN 0.925 nan 8.230 nan 0.000 0.516 79 c N 6.869 125.486 118.600 0.028 0.000 2.416 79 c HA 0.663 5.234 4.570 0.001 0.000 0.355 79 c C 0.101 174.239 174.090 0.079 0.000 1.211 79 c CA -0.014 56.341 56.329 0.043 0.000 1.699 79 c CB -2.194 40.332 42.510 0.026 0.000 2.310 79 c HN 0.787 nan 8.230 nan 0.000 0.539 80 V N 4.046 124.005 119.914 0.074 0.000 3.160 80 V HA 0.757 4.878 4.120 0.001 0.000 0.310 80 V C -2.926 173.217 176.094 0.081 0.000 1.181 80 V CA -2.557 59.796 62.300 0.089 0.000 1.047 80 V CB 1.590 33.458 31.823 0.075 0.000 1.068 80 V HN 0.534 nan 8.190 nan 0.000 0.441 81 P HA 0.273 nan 4.420 nan 0.000 0.271 81 P C 0.553 177.888 177.300 0.058 0.000 1.220 81 P CA 0.350 63.498 63.100 0.080 0.000 0.768 81 P CB 0.718 32.478 31.700 0.100 0.000 0.848 82 T N -0.969 113.610 114.554 0.042 0.000 3.044 82 T HA 0.222 4.572 4.350 0.001 0.000 0.260 82 T C 0.173 174.888 174.700 0.025 0.000 1.019 82 T CA -0.079 62.040 62.100 0.031 0.000 0.921 82 T CB 0.141 69.023 68.868 0.024 0.000 1.053 82 T HN 0.427 nan 8.240 nan 0.000 0.533 83 E N 0.541 120.756 120.200 0.025 0.000 2.347 83 E HA 0.538 4.889 4.350 0.001 0.000 0.285 83 E C -1.894 174.725 176.600 0.030 0.000 0.925 83 E CA -0.654 55.759 56.400 0.021 0.000 0.779 83 E CB 1.847 31.550 29.700 0.005 0.000 1.233 83 E HN 0.276 nan 8.360 nan 0.000 0.414 84 L N 2.152 123.402 121.223 0.044 0.000 2.354 84 L HA 0.632 4.973 4.340 0.001 0.000 0.264 84 L C -0.251 176.658 176.870 0.066 0.000 1.008 84 L CA -0.711 54.170 54.840 0.069 0.000 0.819 84 L CB 2.165 44.275 42.059 0.085 0.000 1.339 84 L HN 0.625 nan 8.230 nan 0.000 0.420 85 S N 0.277 116.030 115.700 0.087 0.000 2.704 85 S HA 0.901 5.371 4.470 0.001 0.000 0.296 85 S C -0.581 174.081 174.600 0.103 0.000 1.138 85 S CA -0.794 57.455 58.200 0.081 0.000 0.875 85 S CB 1.925 65.167 63.200 0.070 0.000 1.151 85 S HN 0.709 nan 8.310 nan 0.000 0.500 86 A N 0.632 123.504 122.820 0.088 0.000 2.279 86 A HA 0.862 5.182 4.320 0.001 0.000 0.303 86 A C -0.077 177.562 177.584 0.092 0.000 1.108 86 A CA -0.957 51.134 52.037 0.091 0.000 0.830 86 A CB -0.032 19.013 19.000 0.075 0.000 1.106 86 A HN 1.430 nan 8.150 nan 0.000 0.493 87 I N -1.318 119.300 120.570 0.081 0.000 2.802 87 I HA 0.711 4.881 4.170 0.001 0.000 0.298 87 I C -0.242 175.930 176.117 0.091 0.000 1.176 87 I CA -0.576 60.760 61.300 0.060 0.000 1.025 87 I CB 2.428 40.414 38.000 -0.022 0.000 1.243 87 I HN 0.608 nan 8.210 nan 0.000 0.424 88 S N 5.484 121.241 115.700 0.095 0.000 2.651 88 S HA 0.824 5.294 4.470 0.001 0.000 0.291 88 S C -0.521 174.146 174.600 0.111 0.000 1.141 88 S CA -0.758 57.525 58.200 0.140 0.000 1.027 88 S CB 1.775 65.046 63.200 0.118 0.000 1.043 88 S HN 0.783 nan 8.310 nan 0.000 0.530 89 M N 1.293 120.993 119.600 0.167 0.000 2.593 89 M HA 0.514 4.995 4.480 0.001 0.000 0.290 89 M C -1.877 174.538 176.300 0.192 0.000 1.244 89 M CA -0.823 54.536 55.300 0.099 0.000 0.857 89 M CB 2.239 34.783 32.600 -0.093 0.000 1.738 89 M HN 0.632 nan 8.290 nan 0.000 0.461 90 L N 3.151 124.453 121.223 0.131 0.000 2.296 90 L HA 0.654 4.994 4.340 0.001 0.000 0.286 90 L C -1.345 175.624 176.870 0.166 0.000 1.023 90 L CA -0.214 54.699 54.840 0.122 0.000 0.812 90 L CB 1.018 43.111 42.059 0.056 0.000 1.223 90 L HN 0.601 nan 8.230 nan 0.000 0.421 91 Y N 3.326 123.655 120.300 0.049 0.000 2.638 91 Y HA 0.748 5.299 4.550 0.000 0.000 0.335 91 Y C -1.669 174.310 175.900 0.131 0.000 1.155 91 Y CA -2.068 56.080 58.100 0.081 0.000 1.046 91 Y CB 0.837 39.401 38.460 0.173 0.000 1.303 91 Y HN 0.394 nan 8.280 nan 0.000 0.460 92 L N 1.004 122.332 121.223 0.175 0.000 2.282 92 L HA 0.697 5.037 4.340 0.001 0.000 0.288 92 L C -0.512 176.526 176.870 0.281 0.000 1.033 92 L CA -0.571 54.313 54.840 0.073 0.000 0.807 92 L CB 0.841 42.956 42.059 0.092 0.000 1.209 92 L HN 0.739 nan 8.230 nan 0.000 0.423 93 D N 1.249 121.725 120.400 0.127 0.000 2.496 93 D HA 0.096 4.737 4.640 0.001 0.000 0.283 93 D C 0.836 177.193 176.300 0.093 0.000 1.214 93 D CA -0.235 53.909 54.000 0.239 0.000 1.089 93 D CB 0.111 41.045 40.800 0.223 0.000 1.141 93 D HN 0.699 nan 8.370 nan 0.000 0.580 94 E N -0.297 119.932 120.200 0.048 0.000 2.274 94 E HA -0.157 4.194 4.350 0.001 0.000 0.194 94 E C 0.548 177.149 176.600 0.003 0.000 0.996 94 E CA 0.722 57.123 56.400 0.000 0.000 0.840 94 E CB -0.244 29.439 29.700 -0.028 0.000 0.772 94 E HN 0.431 nan 8.360 nan 0.000 0.491 95 N N 0.972 119.677 118.700 0.008 0.000 2.424 95 N HA -0.044 4.696 4.740 0.001 0.000 0.178 95 N C -0.232 175.281 175.510 0.005 0.000 1.060 95 N CA 0.582 53.633 53.050 0.002 0.000 0.901 95 N CB 0.266 38.750 38.487 -0.004 0.000 0.979 95 N HN 0.232 nan 8.380 nan 0.000 0.451 96 E N -0.158 120.049 120.200 0.012 0.000 3.303 96 E HA -0.157 4.193 4.350 0.001 0.000 0.302 96 E C -0.383 176.211 176.600 -0.009 0.000 0.902 96 E CA 0.370 56.779 56.400 0.016 0.000 1.042 96 E CB -1.183 28.535 29.700 0.031 0.000 1.528 96 E HN 0.132 nan 8.360 nan 0.000 0.424 97 K N 1.444 121.823 120.400 -0.035 0.000 2.382 97 K HA 0.253 4.574 4.320 0.001 0.000 0.275 97 K C -0.418 176.114 176.600 -0.114 0.000 1.009 97 K CA -0.102 56.149 56.287 -0.060 0.000 0.970 97 K CB 1.274 33.738 32.500 -0.061 0.000 0.934 97 K HN 0.048 nan 8.250 nan 0.000 0.479 98 V N 5.564 125.421 119.914 -0.096 0.000 2.470 98 V HA 0.254 4.375 4.120 0.001 0.000 0.276 98 V C -0.689 175.298 176.094 -0.178 0.000 1.040 98 V CA -0.156 62.067 62.300 -0.128 0.000 1.008 98 V CB 0.815 32.600 31.823 -0.062 0.000 0.990 98 V HN 0.494 nan 8.190 nan 0.000 0.477 99 V N 7.280 127.002 119.914 -0.320 0.000 2.709 99 V HA 0.444 4.564 4.120 0.001 0.000 0.308 99 V C -0.495 175.505 176.094 -0.157 0.000 1.062 99 V CA -0.826 61.297 62.300 -0.296 0.000 0.901 99 V CB 2.018 33.591 31.823 -0.416 0.000 1.003 99 V HN 0.750 nan 8.190 nan 0.000 0.425 100 L N 5.147 126.359 121.223 -0.019 0.000 2.276 100 L HA 0.614 4.955 4.340 0.001 0.000 0.286 100 L C -0.273 176.681 176.870 0.139 0.000 1.061 100 L CA 0.467 55.353 54.840 0.077 0.000 0.807 100 L CB 0.796 42.885 42.059 0.049 0.000 1.177 100 L HN 0.693 nan 8.230 nan 0.000 0.429 101 K N 4.011 124.553 120.400 0.237 0.000 2.535 101 K HA 0.329 4.649 4.320 0.001 0.000 0.251 101 K C -1.123 175.591 176.600 0.191 0.000 0.942 101 K CA -0.702 55.712 56.287 0.210 0.000 0.798 101 K CB 1.244 33.941 32.500 0.328 0.000 1.267 101 K HN 0.598 nan 8.250 nan 0.000 0.434 102 N N 2.998 121.737 118.700 0.065 0.000 2.475 102 N HA 0.085 4.826 4.740 0.001 0.000 0.267 102 N C -1.310 174.186 175.510 -0.023 0.000 1.169 102 N CA 0.410 53.499 53.050 0.066 0.000 0.947 102 N CB 0.382 38.887 38.487 0.029 0.000 1.061 102 N HN 0.404 nan 8.380 nan 0.000 0.466 103 Y N 1.839 122.134 120.300 -0.009 0.000 2.334 103 Y HA 0.163 4.714 4.550 0.001 0.000 0.336 103 Y C 0.558 176.452 175.900 -0.011 0.000 0.960 103 Y CA -0.885 57.199 58.100 -0.026 0.000 1.164 103 Y CB 1.185 39.606 38.460 -0.066 0.000 1.155 103 Y HN 0.261 nan 8.280 nan 0.000 0.478 104 Q N 2.562 122.413 119.800 0.085 0.000 2.354 104 Q HA 0.067 4.407 4.340 0.001 0.000 0.244 104 Q C 0.055 176.114 176.000 0.098 0.000 0.969 104 Q CA 0.085 55.928 55.803 0.067 0.000 0.885 104 Q CB 0.556 29.307 28.738 0.021 0.000 1.241 104 Q HN 0.740 nan 8.270 nan 0.000 0.461 105 D N 1.191 121.645 120.400 0.091 0.000 2.701 105 D HA -0.209 4.431 4.640 0.001 0.000 0.235 105 D C 0.659 177.047 176.300 0.147 0.000 1.155 105 D CA 0.489 54.552 54.000 0.106 0.000 0.649 105 D CB -0.199 40.655 40.800 0.089 0.000 1.050 105 D HN 0.431 nan 8.370 nan 0.000 0.425 106 M N -0.853 118.845 119.600 0.163 0.000 2.357 106 M HA 0.033 4.513 4.480 0.001 0.000 0.266 106 M C 0.994 177.504 176.300 0.350 0.000 1.095 106 M CA 0.874 56.303 55.300 0.215 0.000 1.156 106 M CB 0.293 32.932 32.600 0.066 0.000 1.365 106 M HN -0.129 nan 8.290 nan 0.000 0.447 107 V N 1.109 121.202 119.914 0.298 0.000 2.459 107 V HA 0.291 4.412 4.120 0.001 0.000 0.295 107 V C -0.084 176.142 176.094 0.221 0.000 1.029 107 V CA -1.028 61.481 62.300 0.349 0.000 0.874 107 V CB 2.186 34.213 31.823 0.341 0.000 0.985 107 V HN -0.112 nan 8.190 nan 0.000 0.438 108 V N 4.931 124.982 119.914 0.228 0.000 2.415 108 V HA 0.176 4.296 4.120 0.001 0.000 0.267 108 V C 1.143 177.194 176.094 -0.072 0.000 1.042 108 V CA 0.028 62.393 62.300 0.108 0.000 1.000 108 V CB 0.739 32.659 31.823 0.162 0.000 1.015 108 V HN 0.930 nan 8.190 nan 0.000 0.478 109 E N 3.437 123.600 120.200 -0.062 0.000 2.140 109 E HA 0.180 4.530 4.350 0.001 0.000 0.191 109 E C 0.941 177.465 176.600 -0.127 0.000 0.973 109 E CA 0.904 57.227 56.400 -0.129 0.000 0.829 109 E CB 0.615 30.277 29.700 -0.065 0.000 0.781 109 E HN 0.798 nan 8.360 nan 0.000 0.466 110 G N -0.753 108.009 108.800 -0.064 0.000 2.682 110 G HA2 0.468 4.429 3.960 0.001 0.000 0.290 110 G HA3 0.468 4.429 3.960 0.001 0.000 0.290 110 G C -1.245 173.650 174.900 -0.009 0.000 1.425 110 G CA -0.486 44.584 45.100 -0.051 0.000 0.807 110 G HN 0.111 nan 8.290 nan 0.000 0.482 111 c N -0.940 117.661 118.600 0.001 0.000 2.707 111 c HA 1.054 5.625 4.570 0.001 0.000 0.313 111 c C 0.706 174.815 174.090 0.032 0.000 1.209 111 c CA 0.232 56.578 56.329 0.028 0.000 1.635 111 c CB 1.286 43.816 42.510 0.033 0.000 2.206 111 c HN 1.249 nan 8.230 nan 0.000 0.485 112 G N -0.119 108.703 108.800 0.036 0.000 2.687 112 G HA2 0.579 4.540 3.960 0.001 0.000 0.291 112 G HA3 0.579 4.540 3.960 0.001 0.000 0.291 112 G C -1.638 173.279 174.900 0.027 0.000 1.420 112 G CA -0.278 44.838 45.100 0.027 0.000 0.796 112 G HN 0.779 nan 8.290 nan 0.000 0.485 113 c N 1.408 120.017 118.600 0.014 0.000 2.281 113 c HA 0.725 5.296 4.570 0.001 0.000 0.336 113 c C 0.463 174.571 174.090 0.030 0.000 1.217 113 c CA -0.791 55.549 56.329 0.018 0.000 1.730 113 c CB -0.762 41.750 42.510 0.003 0.000 2.338 113 c HN 0.506 nan 8.230 nan 0.000 0.521 114 R N 0.000 120.525 120.500 0.041 0.000 2.786 114 R HA 0.000 4.341 4.340 0.001 0.000 0.208 114 R CA 0.000 56.130 56.100 0.050 0.000 0.921 114 R CB 0.000 30.322 30.300 0.037 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535