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 2wwb_1_M DATA FIRST_RESID 9 DATA SEQUENCE TREYTINLHK RLHGVSFKKR APRAVKEIKK FAKLHMGTDD VRLAPELNQA DATA SEQUENCE IWKRGVKGVE YRLRLRISRK RNEEEDAKNP LFSY 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.617 174.700 -0.138 0.000 1.109 9 T CA 0.000 61.984 62.100 -0.193 0.000 1.349 9 T CB 0.000 68.761 68.868 -0.178 0.000 0.612 10 R N -0.309 120.111 120.500 -0.133 0.000 2.771 10 R HA 0.720 5.060 4.340 0.001 0.000 0.274 10 R C -1.329 174.835 176.300 -0.227 0.000 0.987 10 R CA -0.827 55.153 56.100 -0.200 0.000 0.908 10 R CB 2.370 32.562 30.300 -0.180 0.000 1.213 10 R HN 0.762 nan 8.270 nan 0.000 0.468 11 E N 1.670 121.656 120.200 -0.356 0.000 2.224 11 E HA 0.342 4.693 4.350 0.001 0.000 0.265 11 E C -1.614 174.725 176.600 -0.435 0.000 0.878 11 E CA -0.485 55.760 56.400 -0.259 0.000 0.759 11 E CB 1.534 31.144 29.700 -0.150 0.000 1.164 11 E HN 0.428 nan 8.360 nan 0.000 0.414 12 Y N 0.519 120.776 120.300 -0.072 0.000 2.499 12 Y HA 0.290 4.840 4.550 0.001 0.000 0.347 12 Y C 0.178 176.015 175.900 -0.105 0.000 0.987 12 Y CA -0.852 57.186 58.100 -0.104 0.000 1.044 12 Y CB 2.343 40.672 38.460 -0.218 0.000 1.245 12 Y HN 0.390 nan 8.280 nan 0.000 0.461 13 T N 1.240 115.852 114.554 0.098 0.000 2.771 13 T HA 0.672 5.023 4.350 0.001 0.000 0.281 13 T C -0.668 174.015 174.700 -0.028 0.000 0.982 13 T CA -0.617 61.499 62.100 0.026 0.000 0.978 13 T CB 0.368 69.253 68.868 0.029 0.000 0.930 13 T HN 0.449 nan 8.240 nan 0.000 0.447 14 I N 3.939 124.456 120.570 -0.089 0.000 2.331 14 I HA 0.279 4.450 4.170 0.001 0.000 0.292 14 I C 0.715 176.734 176.117 -0.163 0.000 0.998 14 I CA -0.826 60.353 61.300 -0.203 0.000 1.267 14 I CB 1.145 39.018 38.000 -0.213 0.000 1.386 14 I HN 0.697 nan 8.210 nan 0.000 0.476 15 N N 7.482 126.056 118.700 -0.210 0.000 2.555 15 N HA 0.184 4.924 4.740 0.001 0.000 0.244 15 N C 0.260 175.706 175.510 -0.107 0.000 1.114 15 N CA -0.084 52.910 53.050 -0.092 0.000 0.963 15 N CB 0.705 39.157 38.487 -0.059 0.000 1.276 15 N HN 0.624 nan 8.380 nan 0.000 0.510 16 L N 2.626 123.777 121.223 -0.120 0.000 2.628 16 L HA 0.120 4.460 4.340 0.001 0.000 0.229 16 L C 1.679 178.495 176.870 -0.091 0.000 1.137 16 L CA -0.234 54.555 54.840 -0.084 0.000 0.909 16 L CB -0.171 41.837 42.059 -0.085 0.000 1.137 16 L HN 0.511 nan 8.230 nan 0.000 0.470 17 H N 0.277 119.371 119.070 0.041 0.000 2.389 17 H HA -0.034 4.523 4.556 0.000 0.000 0.299 17 H C 0.935 176.272 175.328 0.014 0.000 1.081 17 H CA 0.720 56.767 56.048 -0.002 0.000 1.345 17 H CB 0.171 29.880 29.762 -0.087 0.000 1.393 17 H HN 0.049 nan 8.280 nan 0.000 0.520 18 K N 0.807 121.278 120.400 0.118 0.000 2.378 18 K HA 0.020 4.340 4.320 0.001 0.000 0.288 18 K C 0.548 177.208 176.600 0.100 0.000 1.057 18 K CA 0.092 56.436 56.287 0.095 0.000 0.971 18 K CB 0.185 32.738 32.500 0.088 0.000 0.975 18 K HN 0.189 nan 8.250 nan 0.000 0.475 19 R N 1.387 121.940 120.500 0.088 0.000 4.002 19 R HA -0.271 4.069 4.340 0.001 0.000 0.443 19 R C 0.938 177.258 176.300 0.033 0.000 0.770 19 R CA 1.332 57.471 56.100 0.065 0.000 1.648 19 R CB -1.514 28.833 30.300 0.079 0.000 2.287 19 R HN 0.445 nan 8.270 nan 0.000 0.454 20 L N 0.332 121.583 121.223 0.048 0.000 2.558 20 L HA 0.061 4.401 4.340 0.001 0.000 0.225 20 L C 2.138 179.012 176.870 0.006 0.000 1.128 20 L CA 1.320 56.160 54.840 0.000 0.000 0.868 20 L CB -0.290 41.765 42.059 -0.007 0.000 1.006 20 L HN 0.250 nan 8.230 nan 0.000 0.454 21 H N -1.329 117.750 119.070 0.015 0.000 2.497 21 H HA 0.100 4.656 4.556 0.000 0.000 0.282 21 H C 1.834 177.126 175.328 -0.060 0.000 1.003 21 H CA 1.087 57.149 56.048 0.023 0.000 1.307 21 H CB 0.475 30.282 29.762 0.075 0.000 1.437 21 H HN 0.340 nan 8.280 nan 0.000 0.544 22 G N 0.865 109.691 108.800 0.045 0.000 2.430 22 G HA2 -0.030 3.930 3.960 0.001 0.000 0.216 22 G HA3 -0.030 3.930 3.960 0.001 0.000 0.216 22 G C 0.719 175.444 174.900 -0.293 0.000 1.146 22 G CA 0.287 45.366 45.100 -0.035 0.000 0.793 22 G HN 0.127 nan 8.290 nan 0.000 0.537 23 V N 0.134 119.792 119.914 -0.426 0.000 3.133 23 V HA 0.551 4.671 4.120 0.001 0.000 0.305 23 V C 0.747 176.348 176.094 -0.821 0.000 1.084 23 V CA -0.008 61.752 62.300 -0.900 0.000 1.089 23 V CB 1.136 32.680 31.823 -0.465 0.000 1.073 23 V HN 0.398 nan 8.190 nan 0.000 0.477 24 S N 1.592 116.707 115.700 -0.975 0.000 3.285 24 S HA -0.090 4.380 4.470 0.001 0.000 0.787 24 S C -0.127 174.378 174.600 -0.159 0.000 0.607 24 S CA 0.313 58.310 58.200 -0.337 0.000 1.506 24 S CB -1.162 61.911 63.200 -0.211 0.000 1.010 24 S HN 0.997 nan 8.310 nan 0.000 0.914 25 F N 1.038 120.982 119.950 -0.010 0.000 2.515 25 F HA -0.315 4.212 4.527 0.000 0.000 0.747 25 F C 1.548 177.344 175.800 -0.008 0.000 0.486 25 F CA 0.701 58.697 58.000 -0.007 0.000 0.809 25 F CB -1.374 37.623 39.000 -0.006 0.000 1.646 25 F HN 0.536 nan 8.300 nan 0.000 0.277 26 K N -1.864 118.638 120.400 0.171 0.000 0.935 26 K HA 0.029 4.349 4.320 0.001 0.000 0.060 26 K C -0.401 176.231 176.600 0.053 0.000 2.436 26 K CA 0.525 56.862 56.287 0.084 0.000 0.971 26 K CB -0.526 32.023 32.500 0.081 0.000 2.719 26 K HN 0.149 nan 8.250 nan 0.000 0.315 27 K N 1.962 122.410 120.400 0.079 0.000 3.122 27 K HA 0.365 4.686 4.320 0.001 0.000 0.193 27 K C 0.837 177.436 176.600 -0.001 0.000 1.141 27 K CA -0.179 56.140 56.287 0.053 0.000 0.975 27 K CB 0.842 33.400 32.500 0.097 0.000 1.173 27 K HN 0.097 nan 8.250 nan 0.000 0.546 28 R N 0.038 120.484 120.500 -0.091 0.000 2.066 28 R HA -0.056 4.284 4.340 0.001 0.000 0.232 28 R C 1.999 178.189 176.300 -0.184 0.000 1.131 28 R CA 1.493 57.506 56.100 -0.145 0.000 0.955 28 R CB -0.064 30.117 30.300 -0.198 0.000 0.851 28 R HN 0.264 nan 8.270 nan 0.000 0.432 29 A N 1.931 124.557 122.820 -0.323 0.000 1.902 29 A HA -0.086 4.235 4.320 0.001 0.000 0.217 29 A C -0.461 176.978 177.584 -0.243 0.000 1.181 29 A CA 1.141 52.874 52.037 -0.507 0.000 0.623 29 A CB -1.272 16.933 19.000 -1.326 0.000 0.818 29 A HN 0.229 nan 8.150 nan 0.000 0.443 30 P HA -0.118 nan 4.420 nan 0.000 0.220 30 P C 1.437 178.754 177.300 0.028 0.000 1.152 30 P CA 1.219 64.358 63.100 0.064 0.000 0.812 30 P CB -0.095 31.679 31.700 0.124 0.000 0.792 31 R N 1.232 121.735 120.500 0.005 0.000 2.075 31 R HA 0.019 4.359 4.340 0.001 0.000 0.232 31 R C 2.218 178.515 176.300 -0.005 0.000 1.126 31 R CA 1.803 57.909 56.100 0.009 0.000 0.963 31 R CB -1.634 28.679 30.300 0.022 0.000 0.858 31 R HN 0.041 nan 8.270 nan 0.000 0.435 32 A N -0.255 122.542 122.820 -0.037 0.000 1.930 32 A HA -0.061 4.259 4.320 0.001 0.000 0.217 32 A C 2.299 179.879 177.584 -0.006 0.000 1.175 32 A CA 1.632 53.648 52.037 -0.034 0.000 0.627 32 A CB -0.632 18.306 19.000 -0.103 0.000 0.815 32 A HN 0.179 nan 8.150 nan 0.000 0.443 33 V N 0.053 119.962 119.914 -0.010 0.000 2.358 33 V HA -0.245 3.875 4.120 0.001 0.000 0.246 33 V C 2.518 178.638 176.094 0.043 0.000 1.047 33 V CA 2.358 64.677 62.300 0.032 0.000 1.035 33 V CB -0.581 31.283 31.823 0.069 0.000 0.658 33 V HN 0.674 nan 8.190 nan 0.000 0.452 34 K N -0.327 120.091 120.400 0.030 0.000 2.097 34 K HA -0.170 4.150 4.320 0.001 0.000 0.205 34 K C 2.186 178.783 176.600 -0.005 0.000 1.050 34 K CA 1.236 57.533 56.287 0.016 0.000 0.938 34 K CB -0.035 32.470 32.500 0.008 0.000 0.718 34 K HN 0.380 nan 8.250 nan 0.000 0.442 35 E N 0.639 120.839 120.200 -0.000 0.000 2.106 35 E HA -0.168 4.182 4.350 0.001 0.000 0.192 35 E C 2.026 178.693 176.600 0.111 0.000 0.984 35 E CA 1.083 57.473 56.400 -0.016 0.000 0.806 35 E CB -0.081 29.661 29.700 0.070 0.000 0.750 35 E HN 0.428 nan 8.360 nan 0.000 0.458 36 I N 0.881 121.541 120.570 0.151 0.000 2.315 36 I HA -0.234 3.936 4.170 0.001 0.000 0.248 36 I C 2.625 178.824 176.117 0.137 0.000 1.117 36 I CA 0.970 62.377 61.300 0.178 0.000 1.404 36 I CB -0.161 37.904 38.000 0.107 0.000 1.071 36 I HN 0.007 nan 8.210 nan 0.000 0.419 37 K N 1.499 121.947 120.400 0.080 0.000 2.057 37 K HA -0.209 4.111 4.320 0.001 0.000 0.206 37 K C 2.023 178.651 176.600 0.046 0.000 1.050 37 K CA 1.639 57.963 56.287 0.062 0.000 0.935 37 K CB 0.122 32.649 32.500 0.045 0.000 0.715 37 K HN 0.190 nan 8.250 nan 0.000 0.439 38 K N -0.651 119.746 120.400 -0.006 0.000 2.305 38 K HA 0.008 4.328 4.320 0.001 0.000 0.199 38 K C 1.583 178.165 176.600 -0.030 0.000 1.047 38 K CA 1.031 57.288 56.287 -0.051 0.000 0.976 38 K CB -0.617 31.809 32.500 -0.123 0.000 0.765 38 K HN 0.096 nan 8.250 nan 0.000 0.474 39 F N 1.430 121.407 119.950 0.045 0.000 2.128 39 F HA -0.030 4.498 4.527 0.000 0.000 0.295 39 F C 2.461 178.350 175.800 0.147 0.000 1.100 39 F CA 0.894 58.950 58.000 0.094 0.000 1.260 39 F CB -0.153 38.889 39.000 0.069 0.000 1.009 39 F HN 0.150 nan 8.300 nan 0.000 0.476 40 A N -0.319 122.653 122.820 0.253 0.000 1.969 40 A HA -0.203 4.117 4.320 0.001 0.000 0.218 40 A C 2.110 179.770 177.584 0.128 0.000 1.169 40 A CA 1.531 53.650 52.037 0.137 0.000 0.635 40 A CB -0.624 18.431 19.000 0.092 0.000 0.810 40 A HN 0.327 nan 8.150 nan 0.000 0.445 41 K N -0.292 120.171 120.400 0.105 0.000 2.057 41 K HA -0.053 4.267 4.320 0.001 0.000 0.207 41 K C 1.809 178.444 176.600 0.059 0.000 1.049 41 K CA 1.288 57.615 56.287 0.066 0.000 0.931 41 K CB -0.262 32.259 32.500 0.036 0.000 0.714 41 K HN 0.496 nan 8.250 nan 0.000 0.440 42 L N -0.355 120.910 121.223 0.070 0.000 2.072 42 L HA -0.161 4.179 4.340 0.001 0.000 0.205 42 L C 2.296 179.152 176.870 -0.023 0.000 1.079 42 L CA 1.329 56.178 54.840 0.015 0.000 0.752 42 L CB -0.485 41.574 42.059 -0.000 0.000 0.906 42 L HN 0.261 nan 8.230 nan 0.000 0.436 43 H N -1.542 117.493 119.070 -0.058 0.000 2.357 43 H HA -0.128 4.429 4.556 0.000 0.000 0.301 43 H C 2.163 177.451 175.328 -0.067 0.000 1.082 43 H CA 1.451 57.401 56.048 -0.163 0.000 1.342 43 H CB 0.053 29.561 29.762 -0.423 0.000 1.389 43 H HN 0.103 nan 8.280 nan 0.000 0.511 44 M N -0.530 119.137 119.600 0.111 0.000 2.288 44 M HA 0.090 4.570 4.480 0.001 0.000 0.266 44 M C 0.740 177.075 176.300 0.059 0.000 1.072 44 M CA 1.204 56.559 55.300 0.092 0.000 1.132 44 M CB -0.213 32.438 32.600 0.084 0.000 1.386 44 M HN 0.546 nan 8.290 nan 0.000 0.432 45 G N 1.450 110.275 108.800 0.042 0.000 2.204 45 G HA2 -0.192 3.769 3.960 0.001 0.000 0.244 45 G HA3 -0.192 3.769 3.960 0.001 0.000 0.244 45 G C 0.117 175.032 174.900 0.026 0.000 1.062 45 G CA 0.592 45.707 45.100 0.025 0.000 0.798 45 G HN 0.529 nan 8.290 nan 0.000 0.496 46 T N -1.406 113.167 114.554 0.031 0.000 2.858 46 T HA 0.612 4.962 4.350 0.001 0.000 0.285 46 T C 1.178 175.895 174.700 0.028 0.000 1.052 46 T CA 0.669 62.788 62.100 0.032 0.000 1.009 46 T CB 1.169 70.063 68.868 0.042 0.000 1.241 46 T HN 0.219 nan 8.240 nan 0.000 0.542 47 D N 0.362 120.780 120.400 0.029 0.000 2.384 47 D HA 0.200 4.840 4.640 0.001 0.000 0.268 47 D C -0.070 176.250 176.300 0.032 0.000 1.288 47 D CA -0.088 53.927 54.000 0.026 0.000 1.013 47 D CB -0.646 40.167 40.800 0.023 0.000 0.919 47 D HN 0.510 nan 8.370 nan 0.000 0.270 48 D N -0.536 119.886 120.400 0.036 0.000 2.390 48 D HA 0.283 4.923 4.640 0.001 0.000 0.249 48 D C -1.078 175.255 176.300 0.055 0.000 1.144 48 D CA -0.137 53.889 54.000 0.043 0.000 0.880 48 D CB 0.843 41.668 40.800 0.042 0.000 1.182 48 D HN -0.043 nan 8.370 nan 0.000 0.451 49 V N 5.226 125.177 119.914 0.061 0.000 2.398 49 V HA 0.249 4.369 4.120 0.001 0.000 0.286 49 V C 1.184 177.331 176.094 0.087 0.000 1.026 49 V CA -0.704 61.642 62.300 0.078 0.000 0.868 49 V CB 1.443 33.312 31.823 0.077 0.000 0.982 49 V HN 0.547 nan 8.190 nan 0.000 0.443 50 R N 4.387 124.956 120.500 0.114 0.000 2.070 50 R HA 0.075 4.415 4.340 0.001 0.000 0.233 50 R C 0.302 176.661 176.300 0.099 0.000 1.137 50 R CA 1.271 57.441 56.100 0.117 0.000 0.945 50 R CB -0.633 29.774 30.300 0.178 0.000 0.845 50 R HN 0.677 nan 8.270 nan 0.000 0.430 51 L N -0.512 120.785 121.223 0.123 0.000 3.052 51 L HA -0.201 4.139 4.340 0.001 0.000 0.652 51 L C -0.275 176.629 176.870 0.057 0.000 1.019 51 L CA 0.196 55.097 54.840 0.102 0.000 1.317 51 L CB -1.718 40.391 42.059 0.082 0.000 1.728 51 L HN 0.426 nan 8.230 nan 0.000 0.839 52 A N 5.491 128.334 122.820 0.038 0.000 2.272 52 A HA 0.773 5.093 4.320 0.001 0.000 0.275 52 A C -0.886 176.662 177.584 -0.061 0.000 1.096 52 A CA -0.638 51.325 52.037 -0.122 0.000 0.822 52 A CB 0.176 18.924 19.000 -0.420 0.000 1.088 52 A HN 0.568 nan 8.150 nan 0.000 0.495 53 P HA -0.077 nan 4.420 nan 0.000 0.237 53 P C 0.869 178.159 177.300 -0.017 0.000 1.178 53 P CA 0.919 63.994 63.100 -0.041 0.000 0.766 53 P CB 0.216 31.877 31.700 -0.065 0.000 0.876 54 E N 0.181 120.361 120.200 -0.033 0.000 2.047 54 E HA -0.160 4.190 4.350 0.001 0.000 0.191 54 E C 1.821 178.463 176.600 0.070 0.000 0.987 54 E CA 0.710 57.125 56.400 0.025 0.000 0.799 54 E CB -0.323 29.414 29.700 0.061 0.000 0.752 54 E HN 0.050 nan 8.360 nan 0.000 0.449 55 L N 1.463 122.739 121.223 0.088 0.000 2.156 55 L HA -0.062 4.278 4.340 0.001 0.000 0.208 55 L C 1.899 178.835 176.870 0.109 0.000 1.095 55 L CA 1.664 56.564 54.840 0.100 0.000 0.770 55 L CB -0.599 41.528 42.059 0.112 0.000 0.914 55 L HN 0.093 nan 8.230 nan 0.000 0.439 56 N N -0.875 117.900 118.700 0.125 0.000 2.142 56 N HA -0.250 4.490 4.740 0.001 0.000 0.186 56 N C 1.894 177.561 175.510 0.261 0.000 1.023 56 N CA 1.270 54.450 53.050 0.217 0.000 0.852 56 N CB -0.106 38.475 38.487 0.157 0.000 0.998 56 N HN 0.426 nan 8.380 nan 0.000 0.424 57 Q N 0.295 120.180 119.800 0.143 0.000 2.124 57 Q HA 0.082 4.422 4.340 0.001 0.000 0.202 57 Q C 1.783 177.855 176.000 0.120 0.000 0.977 57 Q CA 1.841 57.719 55.803 0.124 0.000 0.850 57 Q CB -0.667 28.108 28.738 0.062 0.000 0.901 57 Q HN 0.388 nan 8.270 nan 0.000 0.429 58 A N 0.242 123.116 122.820 0.091 0.000 1.933 58 A HA -0.113 4.207 4.320 0.001 0.000 0.218 58 A C 2.165 179.766 177.584 0.028 0.000 1.175 58 A CA 1.440 53.510 52.037 0.055 0.000 0.628 58 A CB -0.656 18.372 19.000 0.048 0.000 0.814 58 A HN 0.552 nan 8.150 nan 0.000 0.444 59 I N -2.896 117.691 120.570 0.028 0.000 2.584 59 I HA -0.071 4.100 4.170 0.001 0.000 0.255 59 I C 1.651 177.689 176.117 -0.132 0.000 1.145 59 I CA 0.680 61.925 61.300 -0.091 0.000 1.462 59 I CB 0.063 37.967 38.000 -0.160 0.000 1.102 59 I HN 0.532 nan 8.210 nan 0.000 0.433 60 W N 1.854 123.141 121.300 -0.021 0.000 3.278 60 W HA 0.084 4.744 4.660 0.000 0.000 0.308 60 W C 2.291 178.795 176.519 -0.026 0.000 1.253 60 W CA -0.123 57.208 57.345 -0.023 0.000 1.759 60 W CB 0.245 29.695 29.460 -0.017 0.000 1.093 60 W HN 0.027 nan 8.180 nan 0.000 0.648 61 K N 0.259 120.749 120.400 0.149 0.000 2.031 61 K HA -0.067 4.254 4.320 0.001 0.000 0.205 61 K C 1.925 178.554 176.600 0.048 0.000 1.049 61 K CA 1.060 57.400 56.287 0.088 0.000 0.939 61 K CB -0.367 32.163 32.500 0.050 0.000 0.717 61 K HN 0.004 nan 8.250 nan 0.000 0.438 62 R N 0.810 121.310 120.500 -0.000 0.000 2.210 62 R HA 0.077 4.417 4.340 0.001 0.000 0.203 62 R C 0.006 176.284 176.300 -0.037 0.000 1.010 62 R CA 1.018 57.097 56.100 -0.035 0.000 1.008 62 R CB 0.051 30.302 30.300 -0.083 0.000 0.923 62 R HN 0.584 nan 8.270 nan 0.000 0.469 63 G N -0.477 108.302 108.800 -0.034 0.000 2.851 63 G HA2 -0.140 3.820 3.960 0.001 0.000 0.272 63 G HA3 -0.140 3.820 3.960 0.001 0.000 0.272 63 G C 0.365 175.216 174.900 -0.080 0.000 1.100 63 G CA -0.228 44.876 45.100 0.005 0.000 1.197 63 G HN 0.430 nan 8.290 nan 0.000 0.561 64 V N -0.483 119.300 119.914 -0.218 0.000 0.395 64 V HA -0.393 3.727 4.120 0.001 0.000 0.091 64 V C 2.493 178.469 176.094 -0.197 0.000 2.724 64 V CA 3.296 65.444 62.300 -0.254 0.000 3.804 64 V CB -1.759 29.952 31.823 -0.187 0.000 1.063 64 V HN 1.009 nan 8.190 nan 0.000 1.117 65 K N 1.170 121.478 120.400 -0.153 0.000 2.186 65 K HA 0.295 4.615 4.320 0.001 0.000 0.202 65 K C 1.160 177.642 176.600 -0.196 0.000 1.052 65 K CA 1.541 57.737 56.287 -0.151 0.000 0.965 65 K CB 0.448 32.889 32.500 -0.099 0.000 0.746 65 K HN 1.339 nan 8.250 nan 0.000 0.457 66 G N 0.394 109.062 108.800 -0.221 0.000 2.370 66 G HA2 0.033 3.993 3.960 0.001 0.000 0.225 66 G HA3 0.033 3.993 3.960 0.001 0.000 0.225 66 G C -1.054 173.718 174.900 -0.213 0.000 1.109 66 G CA -0.254 44.738 45.100 -0.180 0.000 0.871 66 G HN 0.265 nan 8.290 nan 0.000 0.498 67 V N -2.282 117.465 119.914 -0.277 0.000 2.777 67 V HA 0.718 4.838 4.120 0.001 0.000 0.306 67 V C 0.041 175.915 176.094 -0.368 0.000 1.112 67 V CA -1.027 61.110 62.300 -0.271 0.000 0.917 67 V CB 1.724 33.397 31.823 -0.251 0.000 1.018 67 V HN 0.511 nan 8.190 nan 0.000 0.426 68 E N 3.615 123.669 120.200 -0.244 0.000 2.148 68 E HA 0.237 4.587 4.350 0.001 0.000 0.308 68 E C -0.036 176.481 176.600 -0.138 0.000 1.278 68 E CA -0.554 55.725 56.400 -0.202 0.000 1.368 68 E CB -0.358 29.289 29.700 -0.089 0.000 1.229 68 E HN 0.705 nan 8.360 nan 0.000 0.494 69 Y N 1.497 121.739 120.300 -0.097 0.000 1.337 69 Y HA -0.458 4.093 4.550 0.000 0.000 0.087 69 Y C 1.258 177.002 175.900 -0.259 0.000 0.592 69 Y CA 1.872 59.838 58.100 -0.223 0.000 0.287 69 Y CB -1.000 37.319 38.460 -0.235 0.000 0.530 69 Y HN 0.594 nan 8.280 nan 0.000 0.824 70 R N 1.954 122.406 120.500 -0.080 0.000 2.643 70 R HA 0.472 4.812 4.340 0.001 0.000 0.270 70 R C -1.142 175.155 176.300 -0.006 0.000 1.061 70 R CA -0.177 55.890 56.100 -0.056 0.000 1.107 70 R CB 0.170 30.493 30.300 0.040 0.000 0.999 70 R HN 0.506 nan 8.270 nan 0.000 0.460 71 L N -1.052 120.160 121.223 -0.018 0.000 2.408 71 L HA 0.628 4.968 4.340 0.001 0.000 0.268 71 L C -0.847 176.023 176.870 -0.000 0.000 0.986 71 L CA -1.309 53.528 54.840 -0.006 0.000 0.820 71 L CB 2.066 44.117 42.059 -0.012 0.000 1.303 71 L HN 0.562 nan 8.230 nan 0.000 0.411 72 R N 2.757 123.263 120.500 0.010 0.000 2.404 72 R HA 0.857 5.198 4.340 0.001 0.000 0.291 72 R C -1.039 175.270 176.300 0.015 0.000 1.025 72 R CA -0.392 55.714 56.100 0.010 0.000 0.991 72 R CB 1.253 31.557 30.300 0.007 0.000 1.053 72 R HN 0.675 nan 8.270 nan 0.000 0.479 73 L N 1.576 122.810 121.223 0.017 0.000 2.482 73 L HA 0.485 4.825 4.340 0.001 0.000 0.263 73 L C -0.884 175.997 176.870 0.018 0.000 0.957 73 L CA -0.719 54.137 54.840 0.027 0.000 0.836 73 L CB 2.458 44.539 42.059 0.036 0.000 1.324 73 L HN 0.513 nan 8.230 nan 0.000 0.406 74 R N 3.679 124.180 120.500 0.001 0.000 2.343 74 R HA 0.685 5.026 4.340 0.001 0.000 0.320 74 R C -1.443 174.836 176.300 -0.035 0.000 0.956 74 R CA -0.406 55.677 56.100 -0.028 0.000 0.836 74 R CB 1.661 31.940 30.300 -0.036 0.000 1.151 74 R HN 0.568 nan 8.270 nan 0.000 0.450 75 I N 2.116 122.666 120.570 -0.033 0.000 2.582 75 I HA 0.376 4.546 4.170 0.001 0.000 0.292 75 I C -1.044 175.022 176.117 -0.085 0.000 1.066 75 I CA -0.254 61.037 61.300 -0.015 0.000 1.053 75 I CB 2.259 40.304 38.000 0.074 0.000 1.241 75 I HN 0.590 nan 8.210 nan 0.000 0.421 76 S N 5.486 121.119 115.700 -0.112 0.000 2.709 76 S HA 0.772 5.243 4.470 0.001 0.000 0.302 76 S C -1.192 173.353 174.600 -0.092 0.000 1.127 76 S CA -0.706 57.362 58.200 -0.221 0.000 0.905 76 S CB 1.479 64.358 63.200 -0.534 0.000 1.151 76 S HN 0.731 nan 8.310 nan 0.000 0.510 77 R N 1.793 122.234 120.500 -0.098 0.000 2.855 77 R HA 0.774 5.115 4.340 0.001 0.000 0.266 77 R C -1.898 174.392 176.300 -0.018 0.000 1.034 77 R CA -0.656 55.423 56.100 -0.034 0.000 0.944 77 R CB 0.321 30.602 30.300 -0.032 0.000 1.219 77 R HN 0.650 nan 8.270 nan 0.000 0.474 78 K N -0.107 120.297 120.400 0.006 0.000 2.635 78 K HA -0.022 4.299 4.320 0.001 0.000 0.999 78 K C -0.689 175.916 176.600 0.010 0.000 1.268 78 K CA 0.953 57.248 56.287 0.014 0.000 1.101 78 K CB -0.234 32.277 32.500 0.018 0.000 3.442 78 K HN 0.971 nan 8.250 nan 0.000 0.123 79 R N 2.352 122.860 120.500 0.014 0.000 1.715 79 R HA -0.057 4.283 4.340 0.001 0.000 0.398 79 R C 0.346 176.655 176.300 0.015 0.000 0.227 79 R CA 1.952 58.059 56.100 0.012 0.000 1.412 79 R CB -1.941 28.363 30.300 0.008 0.000 1.898 79 R HN 0.711 nan 8.270 nan 0.000 0.205 80 N N 0.645 119.356 118.700 0.019 0.000 2.073 80 N HA -0.230 4.510 4.740 0.001 0.000 0.199 80 N C 1.329 176.850 175.510 0.019 0.000 1.023 80 N CA 2.220 55.284 53.050 0.022 0.000 0.880 80 N CB -0.130 38.374 38.487 0.028 0.000 1.052 80 N HN 0.590 nan 8.380 nan 0.000 0.449 81 E N -0.174 120.036 120.200 0.018 0.000 2.118 81 E HA -0.005 4.345 4.350 0.001 0.000 0.203 81 E C 1.706 178.319 176.600 0.020 0.000 0.958 81 E CA 0.318 56.729 56.400 0.018 0.000 0.957 81 E CB -0.213 29.496 29.700 0.015 0.000 1.205 81 E HN 0.270 nan 8.360 nan 0.000 0.494 82 E N 0.975 121.186 120.200 0.018 0.000 2.077 82 E HA -0.255 4.095 4.350 0.001 0.000 0.193 82 E C 1.934 178.546 176.600 0.020 0.000 0.989 82 E CA 1.622 58.033 56.400 0.018 0.000 0.800 82 E CB -0.426 29.283 29.700 0.015 0.000 0.746 82 E HN 0.296 nan 8.360 nan 0.000 0.452 83 E N 1.753 121.965 120.200 0.019 0.000 2.051 83 E HA -0.153 4.197 4.350 0.001 0.000 0.192 83 E C -0.117 176.496 176.600 0.022 0.000 0.991 83 E CA 1.659 58.070 56.400 0.019 0.000 0.799 83 E CB 0.034 29.745 29.700 0.017 0.000 0.748 83 E HN 0.236 nan 8.360 nan 0.000 0.449 84 D N -0.804 119.612 120.400 0.026 0.000 2.527 84 D HA 0.319 4.959 4.640 0.001 0.000 0.242 84 D C -1.434 174.888 176.300 0.037 0.000 1.285 84 D CA 0.078 54.096 54.000 0.031 0.000 0.886 84 D CB 0.392 41.211 40.800 0.031 0.000 1.402 84 D HN 0.248 nan 8.370 nan 0.000 0.528 85 A N 3.191 126.033 122.820 0.037 0.000 2.540 85 A HA 0.349 4.669 4.320 0.001 0.000 0.239 85 A C 0.195 177.811 177.584 0.055 0.000 1.061 85 A CA 0.128 52.190 52.037 0.042 0.000 0.758 85 A CB 0.387 19.411 19.000 0.040 0.000 0.991 85 A HN 0.327 nan 8.150 nan 0.000 0.502 86 K N 2.655 123.090 120.400 0.059 0.000 2.389 86 K HA 0.239 4.559 4.320 0.001 0.000 0.261 86 K C -1.011 175.633 176.600 0.073 0.000 1.014 86 K CA -0.412 55.923 56.287 0.079 0.000 0.920 86 K CB 1.153 33.707 32.500 0.090 0.000 1.149 86 K HN 0.666 nan 8.250 nan 0.000 0.444 87 N N 3.976 122.730 118.700 0.089 0.000 2.573 87 N HA 0.321 5.061 4.740 0.001 0.000 0.262 87 N C -2.897 172.693 175.510 0.132 0.000 1.029 87 N CA -1.997 51.106 53.050 0.087 0.000 0.882 87 N CB 1.377 39.911 38.487 0.079 0.000 1.204 87 N HN 0.123 nan 8.380 nan 0.000 0.519 88 P HA 0.219 nan 4.420 nan 0.000 0.280 88 P C -0.960 176.418 177.300 0.130 0.000 1.244 88 P CA -0.424 62.791 63.100 0.192 0.000 0.784 88 P CB 0.902 32.652 31.700 0.083 0.000 0.913 89 L N 6.734 128.138 121.223 0.301 0.000 2.514 89 L HA 0.418 4.758 4.340 0.001 0.000 0.257 89 L C -1.151 175.964 176.870 0.409 0.000 1.101 89 L CA -0.148 54.830 54.840 0.230 0.000 0.911 89 L CB -0.372 41.795 42.059 0.180 0.000 1.162 89 L HN 0.563 nan 8.230 nan 0.000 0.477 90 F N 0.972 120.963 119.950 0.069 0.000 3.131 90 F HA 0.389 4.917 4.527 0.000 0.000 0.281 90 F C -1.005 174.834 175.800 0.065 0.000 1.239 90 F CA -0.506 57.529 58.000 0.058 0.000 0.991 90 F CB 0.269 39.298 39.000 0.048 0.000 2.150 90 F HN 0.040 nan 8.300 nan 0.000 0.243 91 S N -0.497 115.071 115.700 -0.221 0.000 2.500 91 S HA 0.682 5.152 4.470 0.001 0.000 0.301 91 S C -1.566 172.740 174.600 -0.491 0.000 1.092 91 S CA -0.345 57.723 58.200 -0.220 0.000 1.030 91 S CB 0.969 64.161 63.200 -0.012 0.000 1.031 91 S HN 0.667 nan 8.310 nan 0.000 0.483 92 Y N 0.000 120.070 120.300 -0.383 0.000 2.660 92 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 92 Y CA 0.000 57.922 58.100 -0.296 0.000 1.940 92 Y CB 0.000 38.302 38.460 -0.263 0.000 1.050 92 Y HN 0.000 nan 8.280 nan 0.000 0.758