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 2z0r_1_J DATA FIRST_RESID 5 DATA SEQUENCE LSGTWYVLEG DPGEHLVVEA LGERLSGIWT SRELAEAFLA HHPHLGXRVS DATA SEQUENCE ALESRALKEA YLRALGXLQV EAVXVDYRPG THRAQVARVK DLLEEVR 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.935 176.870 0.109 0.000 1.165 5 L CA 0.000 54.880 54.840 0.067 0.000 0.813 5 L CB 0.000 42.087 42.059 0.046 0.000 0.961 6 S N 1.716 117.505 115.700 0.149 0.000 2.498 6 S HA 0.610 5.080 4.470 0.000 0.000 0.314 6 S C 0.406 175.179 174.600 0.288 0.000 1.141 6 S CA 0.210 58.593 58.200 0.304 0.000 1.087 6 S CB 0.162 63.613 63.200 0.419 0.000 1.178 6 S HN 0.688 nan 8.310 nan 0.000 0.533 7 G N 2.298 111.263 108.800 0.274 0.000 3.345 7 G HA2 0.319 4.279 3.960 0.000 0.000 0.202 7 G HA3 0.319 4.279 3.960 0.000 0.000 0.202 7 G C -0.177 174.792 174.900 0.115 0.000 1.740 7 G CA -0.381 44.807 45.100 0.145 0.000 0.806 7 G HN 0.492 nan 8.290 nan 0.000 0.718 8 T N 1.355 115.962 114.554 0.089 0.000 2.901 8 T HA 0.253 4.603 4.350 0.000 0.000 0.301 8 T C -1.045 173.690 174.700 0.059 0.000 1.012 8 T CA 0.248 62.318 62.100 -0.050 0.000 1.135 8 T CB 0.509 69.312 68.868 -0.109 0.000 0.936 8 T HN 0.202 nan 8.240 nan 0.000 0.539 9 W N 2.906 123.989 121.300 -0.362 0.000 2.390 9 W HA 0.449 5.109 4.660 0.000 0.000 0.312 9 W C -0.765 175.430 176.519 -0.540 0.000 1.123 9 W CA -1.411 55.738 57.345 -0.325 0.000 1.202 9 W CB 0.015 29.327 29.460 -0.246 0.000 1.251 9 W HN 0.575 nan 8.180 nan 0.000 0.511 10 Y N 2.672 123.088 120.300 0.193 0.000 2.328 10 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 10 Y C 0.471 176.476 175.900 0.174 0.000 0.966 10 Y CA -1.040 57.153 58.100 0.156 0.000 1.136 10 Y CB 1.232 39.795 38.460 0.172 0.000 1.170 10 Y HN 0.211 nan 8.280 nan 0.000 0.470 11 V N 1.150 121.175 119.914 0.185 0.000 3.167 11 V HA 0.712 4.832 4.120 0.000 0.000 0.310 11 V C -1.495 174.727 176.094 0.213 0.000 1.207 11 V CA -1.179 61.205 62.300 0.139 0.000 1.059 11 V CB 2.080 33.684 31.823 -0.365 0.000 1.079 11 V HN 0.407 nan 8.190 nan 0.000 0.446 12 L N 1.990 123.385 121.223 0.287 0.000 2.334 12 L HA 0.861 5.201 4.340 0.000 0.000 0.272 12 L C -0.075 177.012 176.870 0.361 0.000 1.020 12 L CA 0.023 55.031 54.840 0.280 0.000 0.812 12 L CB 1.325 43.558 42.059 0.291 0.000 1.264 12 L HN 1.137 nan 8.230 nan 0.000 0.439 13 E N -0.383 119.966 120.200 0.248 0.000 2.378 13 E HA 0.638 4.988 4.350 0.000 0.000 0.283 13 E C -0.896 175.753 176.600 0.081 0.000 0.979 13 E CA -0.579 55.919 56.400 0.164 0.000 0.795 13 E CB 1.256 31.066 29.700 0.183 0.000 1.221 13 E HN 0.529 nan 8.360 nan 0.000 0.428 14 G N 2.067 110.881 108.800 0.023 0.000 2.506 14 G HA2 0.151 4.111 3.960 0.000 0.000 0.188 14 G HA3 0.151 4.111 3.960 0.000 0.000 0.188 14 G C -0.651 174.248 174.900 -0.001 0.000 1.780 14 G CA -0.237 44.880 45.100 0.028 0.000 0.727 14 G HN 0.503 nan 8.290 nan 0.000 0.784 15 D N 2.877 123.271 120.400 -0.011 0.000 2.450 15 D HA 0.393 5.033 4.640 0.000 0.000 0.247 15 D C -2.164 174.106 176.300 -0.049 0.000 1.162 15 D CA -0.446 53.543 54.000 -0.019 0.000 0.879 15 D CB 1.127 41.919 40.800 -0.014 0.000 1.163 15 D HN -0.043 nan 8.370 nan 0.000 0.472 16 P HA -0.001 nan 4.420 nan 0.000 0.263 16 P C 1.021 178.282 177.300 -0.065 0.000 1.168 16 P CA 0.856 63.934 63.100 -0.038 0.000 0.759 16 P CB 0.677 32.371 31.700 -0.010 0.000 0.782 17 G N 1.513 110.258 108.800 -0.092 0.000 3.586 17 G HA2 -0.223 3.737 3.960 0.000 0.000 0.212 17 G HA3 -0.223 3.737 3.960 0.000 0.000 0.212 17 G C 0.081 174.836 174.900 -0.241 0.000 1.411 17 G CA 0.077 45.125 45.100 -0.088 0.000 0.898 17 G HN 0.653 nan 8.290 nan 0.000 0.575 18 E N 1.965 122.016 120.200 -0.248 0.000 2.204 18 E HA 0.653 5.003 4.350 0.000 0.000 0.276 18 E C 0.328 176.701 176.600 -0.378 0.000 0.974 18 E CA -0.559 55.681 56.400 -0.266 0.000 0.815 18 E CB 0.823 30.489 29.700 -0.056 0.000 1.119 18 E HN 0.657 nan 8.360 nan 0.000 0.393 19 H N 1.369 120.500 119.070 0.101 0.000 3.164 19 H HA 0.453 5.009 4.556 0.000 0.000 0.252 19 H C -0.670 174.727 175.328 0.115 0.000 1.619 19 H CA -0.943 55.194 56.048 0.147 0.000 1.642 19 H CB -0.041 29.875 29.762 0.257 0.000 1.612 19 H HN 0.345 nan 8.280 nan 0.000 0.951 20 L N 1.376 122.772 121.223 0.287 0.000 2.319 20 L HA 0.345 4.685 4.340 0.000 0.000 0.280 20 L C -1.082 175.864 176.870 0.125 0.000 1.099 20 L CA -0.100 54.852 54.840 0.186 0.000 0.828 20 L CB 0.192 42.377 42.059 0.209 0.000 1.150 20 L HN 0.353 nan 8.230 nan 0.000 0.442 21 V N 6.120 126.083 119.914 0.083 0.000 2.487 21 V HA 0.437 4.557 4.120 0.000 0.000 0.298 21 V C -0.542 175.564 176.094 0.021 0.000 1.028 21 V CA -0.748 61.573 62.300 0.035 0.000 0.860 21 V CB 1.866 33.705 31.823 0.027 0.000 0.991 21 V HN 0.538 nan 8.190 nan 0.000 0.427 22 V N 4.945 124.853 119.914 -0.011 0.000 2.384 22 V HA 0.510 4.630 4.120 0.000 0.000 0.287 22 V C -0.089 175.989 176.094 -0.026 0.000 1.020 22 V CA -0.160 62.131 62.300 -0.015 0.000 0.850 22 V CB 1.570 33.369 31.823 -0.040 0.000 0.987 22 V HN 1.008 nan 8.190 nan 0.000 0.436 23 E N 5.703 125.896 120.200 -0.012 0.000 2.070 23 E HA 0.666 5.016 4.350 0.000 0.000 0.261 23 E C -0.534 176.058 176.600 -0.013 0.000 0.926 23 E CA -0.409 55.982 56.400 -0.015 0.000 0.760 23 E CB 1.136 30.832 29.700 -0.007 0.000 1.133 23 E HN 0.866 nan 8.360 nan 0.000 0.420 24 A N 4.368 127.175 122.820 -0.022 0.000 2.318 24 A HA 0.459 4.779 4.320 0.000 0.000 0.317 24 A C 0.291 177.865 177.584 -0.017 0.000 1.159 24 A CA -0.547 51.480 52.037 -0.017 0.000 0.799 24 A CB 0.309 19.294 19.000 -0.025 0.000 1.194 24 A HN 0.862 nan 8.150 nan 0.000 0.479 25 L N 1.625 122.842 121.223 -0.010 0.000 3.717 25 L HA -0.339 4.001 4.340 0.000 0.000 0.411 25 L C 1.441 178.304 176.870 -0.011 0.000 1.233 25 L CA 0.672 55.506 54.840 -0.009 0.000 0.917 25 L CB -1.970 40.084 42.059 -0.009 0.000 1.902 25 L HN 1.960 nan 8.230 nan 0.000 0.894 26 G N -0.805 107.989 108.800 -0.011 0.000 2.396 26 G HA2 -0.358 3.602 3.960 0.000 0.000 0.242 26 G HA3 -0.358 3.602 3.960 0.000 0.000 0.242 26 G C 0.222 175.111 174.900 -0.017 0.000 1.069 26 G CA 0.568 45.660 45.100 -0.012 0.000 0.633 26 G HN 0.603 nan 8.290 nan 0.000 0.517 27 E N 1.644 121.831 120.200 -0.022 0.000 2.351 27 E HA 0.363 4.713 4.350 0.000 0.000 0.266 27 E C 0.343 176.922 176.600 -0.036 0.000 1.031 27 E CA -0.394 55.988 56.400 -0.030 0.000 0.911 27 E CB 0.184 29.863 29.700 -0.034 0.000 0.986 27 E HN 0.457 nan 8.360 nan 0.000 0.446 28 R N 4.567 125.044 120.500 -0.037 0.000 2.207 28 R HA 0.330 4.670 4.340 0.000 0.000 0.334 28 R C -0.962 175.303 176.300 -0.058 0.000 1.013 28 R CA -0.562 55.514 56.100 -0.040 0.000 0.858 28 R CB 0.412 30.692 30.300 -0.033 0.000 1.094 28 R HN 0.301 nan 8.270 nan 0.000 0.457 29 L N 0.592 121.774 121.223 -0.069 0.000 2.370 29 L HA 0.575 4.915 4.340 0.000 0.000 0.266 29 L C 0.179 176.989 176.870 -0.100 0.000 1.002 29 L CA -0.550 54.232 54.840 -0.097 0.000 0.818 29 L CB 1.741 43.726 42.059 -0.123 0.000 1.325 29 L HN 0.438 nan 8.230 nan 0.000 0.418 30 S N -0.378 115.250 115.700 -0.121 0.000 2.795 30 S HA 0.954 5.424 4.470 0.000 0.000 0.308 30 S C -0.564 173.911 174.600 -0.208 0.000 1.098 30 S CA -0.040 58.100 58.200 -0.099 0.000 0.934 30 S CB 1.668 64.836 63.200 -0.053 0.000 1.300 30 S HN 0.970 nan 8.310 nan 0.000 0.566 31 G N 0.415 109.079 108.800 -0.227 0.000 2.638 31 G HA2 0.708 4.668 3.960 0.000 0.000 0.302 31 G HA3 0.708 4.668 3.960 0.000 0.000 0.302 31 G C -1.736 172.787 174.900 -0.629 0.000 1.365 31 G CA -0.502 44.231 45.100 -0.612 0.000 0.987 31 G HN 0.652 nan 8.290 nan 0.000 0.495 32 I N 1.275 121.321 120.570 -0.872 0.000 2.499 32 I HA 0.410 4.580 4.170 0.000 0.000 0.288 32 I C -0.838 174.842 176.117 -0.728 0.000 1.048 32 I CA -0.753 60.155 61.300 -0.652 0.000 1.062 32 I CB 2.218 39.794 38.000 -0.707 0.000 1.238 32 I HN 0.329 nan 8.210 nan 0.000 0.426 33 W N 4.118 125.338 121.300 -0.134 0.000 2.606 33 W HA 0.244 4.904 4.660 0.000 0.000 0.332 33 W C 1.062 177.634 176.519 0.088 0.000 1.052 33 W CA -0.583 56.750 57.345 -0.021 0.000 1.223 33 W CB 2.053 31.534 29.460 0.035 0.000 1.383 33 W HN 0.432 nan 8.180 nan 0.000 0.524 34 T N 0.801 115.514 114.554 0.265 0.000 3.129 34 T HA 0.008 4.358 4.350 0.000 0.000 0.251 34 T C 0.400 175.329 174.700 0.381 0.000 1.117 34 T CA 0.647 62.911 62.100 0.273 0.000 1.034 34 T CB -0.163 68.789 68.868 0.139 0.000 0.968 34 T HN 0.345 nan 8.240 nan 0.000 0.526 35 S N -0.854 115.037 115.700 0.319 0.000 2.541 35 S HA 0.490 4.960 4.470 0.000 0.000 0.271 35 S C 0.376 174.676 174.600 -0.500 0.000 1.133 35 S CA -0.992 57.199 58.200 -0.015 0.000 0.876 35 S CB 1.725 64.925 63.200 -0.000 0.000 1.105 35 S HN 0.162 nan 8.310 nan 0.000 0.470 36 R N 0.406 120.240 120.500 -1.110 0.000 2.148 36 R HA -0.063 4.277 4.340 0.000 0.000 0.227 36 R C 1.196 177.257 176.300 -0.397 0.000 1.103 36 R CA 1.777 57.297 56.100 -0.968 0.000 0.983 36 R CB -0.280 29.540 30.300 -0.800 0.000 0.874 36 R HN 0.788 nan 8.270 nan 0.000 0.451 37 E N 0.740 120.781 120.200 -0.266 0.000 2.031 37 E HA -0.201 4.149 4.350 0.000 0.000 0.193 37 E C 1.845 178.367 176.600 -0.129 0.000 0.994 37 E CA 1.119 57.429 56.400 -0.150 0.000 0.800 37 E CB -0.297 29.349 29.700 -0.090 0.000 0.752 37 E HN 0.263 nan 8.360 nan 0.000 0.447 38 L N -0.077 121.091 121.223 -0.092 0.000 2.083 38 L HA -0.136 4.204 4.340 0.000 0.000 0.209 38 L C 2.119 178.780 176.870 -0.348 0.000 1.083 38 L CA 1.222 56.028 54.840 -0.058 0.000 0.752 38 L CB -0.306 41.849 42.059 0.159 0.000 0.899 38 L HN 0.199 nan 8.230 nan 0.000 0.433 39 A N -0.607 121.906 122.820 -0.512 0.000 1.969 39 A HA -0.199 4.121 4.320 0.000 0.000 0.218 39 A C 2.018 179.301 177.584 -0.502 0.000 1.169 39 A CA 1.403 52.876 52.037 -0.939 0.000 0.635 39 A CB -0.282 18.469 19.000 -0.414 0.000 0.810 39 A HN 0.515 nan 8.150 nan 0.000 0.445 40 E N -0.454 119.580 120.200 -0.277 0.000 2.170 40 E HA 0.066 4.416 4.350 0.000 0.000 0.191 40 E C 2.252 178.788 176.600 -0.107 0.000 0.981 40 E CA 0.580 56.884 56.400 -0.160 0.000 0.830 40 E CB -0.163 29.459 29.700 -0.129 0.000 0.775 40 E HN 0.598 nan 8.360 nan 0.000 0.470 41 A N 1.178 123.946 122.820 -0.086 0.000 1.898 41 A HA -0.178 4.143 4.320 0.000 0.000 0.216 41 A C 1.947 179.585 177.584 0.090 0.000 1.181 41 A CA 0.948 52.991 52.037 0.011 0.000 0.620 41 A CB -0.675 18.339 19.000 0.024 0.000 0.819 41 A HN 0.337 nan 8.150 nan 0.000 0.442 42 F N 0.264 120.150 119.950 -0.107 0.000 2.102 42 F HA -0.162 4.365 4.527 0.000 0.000 0.298 42 F C 1.834 177.714 175.800 0.132 0.000 1.105 42 F CA 1.860 59.870 58.000 0.017 0.000 1.239 42 F CB -0.326 38.517 39.000 -0.261 0.000 0.991 42 F HN 0.199 nan 8.300 nan 0.000 0.474 43 L N 0.958 122.164 121.223 -0.029 0.000 2.083 43 L HA -0.040 4.300 4.340 0.000 0.000 0.209 43 L C 2.452 179.236 176.870 -0.144 0.000 1.083 43 L CA 1.987 56.786 54.840 -0.068 0.000 0.752 43 L CB -1.335 40.712 42.059 -0.020 0.000 0.899 43 L HN 0.192 nan 8.230 nan 0.000 0.433 44 A N -1.578 121.154 122.820 -0.147 0.000 2.024 44 A HA -0.245 4.075 4.320 0.000 0.000 0.220 44 A C 1.756 179.088 177.584 -0.420 0.000 1.164 44 A CA 1.911 53.799 52.037 -0.248 0.000 0.643 44 A CB -0.938 17.920 19.000 -0.237 0.000 0.806 44 A HN 0.710 nan 8.150 nan 0.000 0.451 45 H N -2.390 116.511 119.070 -0.283 0.000 2.586 45 H HA 0.228 4.784 4.556 0.000 0.000 0.273 45 H C -0.470 174.356 175.328 -0.835 0.000 0.997 45 H CA 0.274 56.050 56.048 -0.452 0.000 1.177 45 H CB 0.210 29.730 29.762 -0.403 0.000 1.471 45 H HN 0.662 nan 8.280 nan 0.000 0.538 46 H N -0.920 117.941 119.070 -0.348 0.000 2.511 46 H HA 0.236 4.792 4.556 0.000 0.000 0.228 46 H C -2.470 172.710 175.328 -0.247 0.000 1.424 46 H CA -1.683 54.166 56.048 -0.332 0.000 1.321 46 H CB 0.400 29.835 29.762 -0.544 0.000 1.720 46 H HN 0.233 nan 8.280 nan 0.000 0.512 47 P HA 0.127 nan 4.420 nan 0.000 0.277 47 P C -0.088 177.039 177.300 -0.290 0.000 1.276 47 P CA -0.144 62.740 63.100 -0.359 0.000 0.788 47 P CB 0.634 31.944 31.700 -0.650 0.000 1.114 48 H N -2.889 116.184 119.070 0.005 0.000 3.395 48 H HA -0.138 4.418 4.556 0.000 0.000 0.222 48 H C 0.218 175.567 175.328 0.034 0.000 1.099 48 H CA 0.028 56.084 56.048 0.014 0.000 1.182 48 H CB -2.235 27.531 29.762 0.006 0.000 1.188 48 H HN 0.175 nan 8.280 nan 0.000 0.317 49 L N 0.548 121.852 121.223 0.134 0.000 2.769 49 L HA 0.331 4.671 4.340 0.000 0.000 0.240 49 L C 1.571 178.502 176.870 0.100 0.000 1.163 49 L CA 0.289 55.200 54.840 0.119 0.000 0.962 49 L CB 0.585 42.723 42.059 0.132 0.000 1.258 49 L HN 0.526 nan 8.230 nan 0.000 0.513 53 V N 1.702 121.660 119.914 0.073 0.000 2.740 53 V HA 0.471 4.591 4.120 0.000 0.000 0.303 53 V C 0.075 176.250 176.094 0.134 0.000 1.054 53 V CA 0.400 62.761 62.300 0.101 0.000 1.106 53 V CB 1.278 33.141 31.823 0.067 0.000 0.957 53 V HN 0.745 nan 8.190 nan 0.000 0.486 54 S N 3.056 118.853 115.700 0.161 0.000 2.538 54 S HA 0.781 5.251 4.470 0.000 0.000 0.288 54 S C -0.409 174.249 174.600 0.096 0.000 1.108 54 S CA -0.208 58.069 58.200 0.128 0.000 0.971 54 S CB 1.580 64.850 63.200 0.118 0.000 1.041 54 S HN 1.172 nan 8.310 nan 0.000 0.483 55 A N 4.350 127.199 122.820 0.047 0.000 2.301 55 A HA 0.732 5.052 4.320 0.000 0.000 0.298 55 A C -0.766 176.733 177.584 -0.141 0.000 1.185 55 A CA -0.554 51.406 52.037 -0.129 0.000 0.830 55 A CB 0.128 19.097 19.000 -0.051 0.000 1.112 55 A HN 0.848 nan 8.150 nan 0.000 0.508 56 L N 2.881 123.971 121.223 -0.222 0.000 2.366 56 L HA 0.343 4.683 4.340 0.000 0.000 0.266 56 L C 0.856 177.586 176.870 -0.234 0.000 1.010 56 L CA -0.059 54.682 54.840 -0.165 0.000 0.879 56 L CB 1.318 43.311 42.059 -0.110 0.000 1.228 56 L HN 1.073 nan 8.230 nan 0.000 0.439 57 E N 1.460 121.547 120.200 -0.188 0.000 2.127 57 E HA -0.005 4.346 4.350 0.000 0.000 0.191 57 E C 0.889 177.371 176.600 -0.197 0.000 0.964 57 E CA 0.247 56.536 56.400 -0.185 0.000 0.832 57 E CB 0.566 30.197 29.700 -0.114 0.000 0.790 57 E HN 0.655 nan 8.360 nan 0.000 0.465 58 S N -0.174 115.430 115.700 -0.160 0.000 2.617 58 S HA 0.221 4.691 4.470 0.000 0.000 0.269 58 S C 0.958 175.442 174.600 -0.194 0.000 1.292 58 S CA -0.833 57.279 58.200 -0.147 0.000 1.010 58 S CB 1.397 64.541 63.200 -0.093 0.000 0.944 58 S HN 0.156 nan 8.310 nan 0.000 0.536 59 R N 1.092 121.490 120.500 -0.170 0.000 2.120 59 R HA -0.086 4.254 4.340 0.000 0.000 0.234 59 R C 2.449 178.668 176.300 -0.135 0.000 1.123 59 R CA 1.361 57.353 56.100 -0.181 0.000 0.975 59 R CB -1.428 28.796 30.300 -0.126 0.000 0.866 59 R HN 0.827 nan 8.270 nan 0.000 0.446 60 A N 1.843 124.608 122.820 -0.092 0.000 1.858 60 A HA -0.114 4.206 4.320 0.000 0.000 0.216 60 A C 2.373 179.935 177.584 -0.037 0.000 1.190 60 A CA 1.096 53.102 52.037 -0.052 0.000 0.617 60 A CB -0.660 18.318 19.000 -0.036 0.000 0.827 60 A HN 0.158 nan 8.150 nan 0.000 0.443 61 L N -0.727 120.466 121.223 -0.050 0.000 2.042 61 L HA -0.237 4.103 4.340 0.000 0.000 0.210 61 L C 2.628 179.500 176.870 0.004 0.000 1.076 61 L CA 1.863 56.693 54.840 -0.016 0.000 0.749 61 L CB -0.528 41.505 42.059 -0.042 0.000 0.893 61 L HN 0.408 nan 8.230 nan 0.000 0.432 62 K N -0.132 120.203 120.400 -0.108 0.000 2.025 62 K HA -0.179 4.141 4.320 0.000 0.000 0.207 62 K C 2.051 178.685 176.600 0.056 0.000 1.049 62 K CA 1.235 57.444 56.287 -0.130 0.000 0.933 62 K CB -0.122 31.991 32.500 -0.646 0.000 0.714 62 K HN 0.291 nan 8.250 nan 0.000 0.438 63 E N 0.478 120.670 120.200 -0.014 0.000 2.110 63 E HA -0.169 4.181 4.350 0.000 0.000 0.193 63 E C 1.999 178.639 176.600 0.067 0.000 0.988 63 E CA 0.925 57.343 56.400 0.031 0.000 0.804 63 E CB -0.024 29.672 29.700 -0.007 0.000 0.745 63 E HN 0.323 nan 8.360 nan 0.000 0.458 64 A N 0.367 123.231 122.820 0.074 0.000 1.972 64 A HA -0.202 4.118 4.320 0.000 0.000 0.219 64 A C 1.938 179.605 177.584 0.138 0.000 1.169 64 A CA 1.243 53.334 52.037 0.089 0.000 0.635 64 A CB -0.594 18.458 19.000 0.087 0.000 0.810 64 A HN 0.443 nan 8.150 nan 0.000 0.446 65 Y N 0.476 120.810 120.300 0.055 0.000 2.153 65 Y HA -0.072 4.478 4.550 0.000 0.000 0.289 65 Y C 1.891 177.801 175.900 0.017 0.000 1.127 65 Y CA 1.691 59.811 58.100 0.032 0.000 1.131 65 Y CB -0.374 38.099 38.460 0.022 0.000 0.995 65 Y HN 0.179 nan 8.280 nan 0.000 0.505 66 L N -0.008 121.226 121.223 0.019 0.000 2.131 66 L HA -0.213 4.127 4.340 0.000 0.000 0.210 66 L C 2.535 179.349 176.870 -0.093 0.000 1.092 66 L CA 1.523 56.321 54.840 -0.070 0.000 0.759 66 L CB -0.495 41.639 42.059 0.124 0.000 0.903 66 L HN 0.181 nan 8.230 nan 0.000 0.435 67 R N -0.397 120.083 120.500 -0.034 0.000 2.153 67 R HA -0.014 4.326 4.340 0.000 0.000 0.218 67 R C 2.454 178.729 176.300 -0.041 0.000 1.072 67 R CA 0.911 56.995 56.100 -0.026 0.000 0.990 67 R CB -0.247 30.055 30.300 0.003 0.000 0.889 67 R HN 0.322 nan 8.270 nan 0.000 0.452 68 A N 1.301 124.092 122.820 -0.049 0.000 1.877 68 A HA -0.131 4.189 4.320 0.000 0.000 0.216 68 A C 2.096 179.640 177.584 -0.067 0.000 1.186 68 A CA 1.123 53.152 52.037 -0.013 0.000 0.620 68 A CB -0.530 18.532 19.000 0.104 0.000 0.822 68 A HN 0.170 nan 8.150 nan 0.000 0.443 69 L N -0.259 120.841 121.223 -0.205 0.000 2.083 69 L HA -0.036 4.305 4.340 0.000 0.000 0.209 69 L C 2.023 178.825 176.870 -0.114 0.000 1.083 69 L CA 0.294 55.014 54.840 -0.200 0.000 0.752 69 L CB -1.210 40.637 42.059 -0.353 0.000 0.899 69 L HN 0.495 nan 8.230 nan 0.000 0.433 73 Q N -0.612 119.172 119.800 -0.027 0.000 2.460 73 Q HA -0.145 4.195 4.340 0.000 0.000 0.248 73 Q C 0.080 176.058 176.000 -0.037 0.000 0.847 73 Q CA 0.804 56.590 55.803 -0.028 0.000 1.214 73 Q CB -2.091 26.635 28.738 -0.020 0.000 1.523 73 Q HN 0.341 nan 8.270 nan 0.000 0.602 74 V N 2.205 122.089 119.914 -0.050 0.000 2.397 74 V HA 0.013 4.134 4.120 0.000 0.000 0.262 74 V C 1.711 177.764 176.094 -0.068 0.000 1.047 74 V CA 0.290 62.552 62.300 -0.064 0.000 1.003 74 V CB 1.038 32.807 31.823 -0.090 0.000 1.037 74 V HN 0.133 nan 8.190 nan 0.000 0.480 75 E N 3.197 123.363 120.200 -0.058 0.000 2.112 75 E HA 0.120 4.470 4.350 0.000 0.000 0.190 75 E C 0.796 177.358 176.600 -0.064 0.000 0.979 75 E CA 1.091 57.459 56.400 -0.053 0.000 0.814 75 E CB 0.480 30.154 29.700 -0.043 0.000 0.762 75 E HN 0.790 nan 8.360 nan 0.000 0.460 76 A N 0.065 122.839 122.820 -0.077 0.000 2.486 76 A HA 0.668 4.988 4.320 0.000 0.000 0.289 76 A C -0.553 176.958 177.584 -0.121 0.000 1.176 76 A CA -0.548 51.434 52.037 -0.092 0.000 0.757 76 A CB 1.787 20.737 19.000 -0.084 0.000 1.337 76 A HN -0.049 nan 8.150 nan 0.000 0.423 80 D N 2.525 122.632 120.400 -0.488 0.000 2.737 80 D HA -0.214 4.426 4.640 0.000 0.000 0.238 80 D C -0.300 175.971 176.300 -0.048 0.000 1.157 80 D CA 0.872 54.736 54.000 -0.227 0.000 0.694 80 D CB -0.322 40.461 40.800 -0.028 0.000 1.021 80 D HN 0.700 nan 8.370 nan 0.000 0.420 81 Y N 1.100 121.268 120.300 -0.221 0.000 2.526 81 Y HA 0.164 4.714 4.550 0.000 0.000 0.330 81 Y C 0.704 176.791 175.900 0.313 0.000 1.156 81 Y CA 0.065 58.185 58.100 0.035 0.000 1.419 81 Y CB 0.560 39.001 38.460 -0.032 0.000 1.250 81 Y HN -0.032 nan 8.280 nan 0.000 0.540 82 R N 7.694 127.829 120.500 -0.608 0.000 2.255 82 R HA 0.333 4.673 4.340 0.000 0.000 0.326 82 R C -2.592 173.251 176.300 -0.763 0.000 0.986 82 R CA -1.962 53.887 56.100 -0.420 0.000 0.847 82 R CB 0.774 30.947 30.300 -0.212 0.000 1.111 82 R HN 0.521 nan 8.270 nan 0.000 0.452 83 P HA -0.084 nan 4.420 nan 0.000 0.263 83 P C 0.598 177.801 177.300 -0.163 0.000 1.175 83 P CA 1.073 64.103 63.100 -0.116 0.000 0.761 83 P CB 0.590 32.239 31.700 -0.085 0.000 0.794 84 G N 1.215 110.012 108.800 -0.006 0.000 2.155 84 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 84 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 84 G C 0.383 175.268 174.900 -0.025 0.000 0.983 84 G CA 0.436 45.527 45.100 -0.016 0.000 0.676 84 G HN 0.793 nan 8.290 nan 0.000 0.528 85 T N -2.102 112.430 114.554 -0.037 0.000 2.940 85 T HA 0.631 4.981 4.350 0.000 0.000 0.288 85 T C 1.437 176.198 174.700 0.101 0.000 1.033 85 T CA 0.206 62.323 62.100 0.028 0.000 1.033 85 T CB 1.041 69.896 68.868 -0.021 0.000 1.079 85 T HN 0.248 nan 8.240 nan 0.000 0.496 86 H N 1.145 120.266 119.070 0.085 0.000 2.276 86 H HA 0.297 4.853 4.556 0.000 0.000 0.307 86 H C 1.334 176.723 175.328 0.102 0.000 1.061 86 H CA 0.847 56.950 56.048 0.092 0.000 1.336 86 H CB -0.056 29.737 29.762 0.052 0.000 1.396 86 H HN 0.373 nan 8.280 nan 0.000 0.503 87 R N 0.937 121.568 120.500 0.218 0.000 2.734 87 R HA 0.360 4.700 4.340 0.000 0.000 0.266 87 R C -1.106 175.278 176.300 0.140 0.000 1.044 87 R CA 0.672 56.851 56.100 0.131 0.000 1.128 87 R CB 0.200 30.547 30.300 0.078 0.000 1.010 87 R HN 0.412 nan 8.270 nan 0.000 0.461 88 A N 3.667 126.547 122.820 0.101 0.000 2.294 88 A HA 0.113 4.433 4.320 0.000 0.000 0.309 88 A C -1.228 176.368 177.584 0.019 0.000 1.002 88 A CA -0.732 51.366 52.037 0.102 0.000 1.043 88 A CB 0.763 19.896 19.000 0.221 0.000 1.358 88 A HN 0.758 nan 8.150 nan 0.000 0.361 89 Q N 0.865 120.655 119.800 -0.016 0.000 2.364 89 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 89 Q C -0.102 175.846 176.000 -0.087 0.000 0.999 89 Q CA 0.097 55.872 55.803 -0.046 0.000 0.886 89 Q CB 1.433 30.141 28.738 -0.050 0.000 1.243 89 Q HN 0.572 nan 8.270 nan 0.000 0.415 90 V N 1.079 120.944 119.914 -0.081 0.000 2.667 90 V HA 0.785 4.905 4.120 0.000 0.000 0.308 90 V C -0.571 175.464 176.094 -0.099 0.000 1.048 90 V CA -0.770 61.468 62.300 -0.103 0.000 0.928 90 V CB 1.787 33.560 31.823 -0.083 0.000 1.004 90 V HN 0.833 nan 8.190 nan 0.000 0.444 91 A N 3.827 126.575 122.820 -0.120 0.000 2.381 91 A HA 0.705 5.025 4.320 0.000 0.000 0.299 91 A C -0.333 177.197 177.584 -0.090 0.000 1.049 91 A CA -0.805 51.171 52.037 -0.102 0.000 0.715 91 A CB 1.054 19.973 19.000 -0.134 0.000 1.222 91 A HN 0.811 nan 8.150 nan 0.000 0.428 92 R N 1.776 122.240 120.500 -0.060 0.000 2.590 92 R HA 0.233 4.573 4.340 0.000 0.000 0.274 92 R C 0.884 177.159 176.300 -0.041 0.000 1.061 92 R CA -0.384 55.686 56.100 -0.049 0.000 1.081 92 R CB 0.786 31.066 30.300 -0.033 0.000 0.984 92 R HN 0.514 nan 8.270 nan 0.000 0.448 93 V N 3.468 123.356 119.914 -0.044 0.000 2.358 93 V HA -0.263 3.857 4.120 0.000 0.000 0.246 93 V C 2.107 178.198 176.094 -0.005 0.000 1.047 93 V CA 1.698 63.979 62.300 -0.031 0.000 1.035 93 V CB -0.469 31.322 31.823 -0.053 0.000 0.658 93 V HN 0.742 nan 8.190 nan 0.000 0.452 94 K N 0.127 120.520 120.400 -0.011 0.000 2.034 94 K HA -0.254 4.066 4.320 0.000 0.000 0.214 94 K C 1.920 178.526 176.600 0.009 0.000 1.051 94 K CA 2.114 58.400 56.287 -0.003 0.000 0.931 94 K CB -0.432 32.064 32.500 -0.008 0.000 0.715 94 K HN 0.538 nan 8.250 nan 0.000 0.446 95 D N 0.945 121.349 120.400 0.008 0.000 2.084 95 D HA -0.136 4.504 4.640 0.000 0.000 0.196 95 D C 2.112 178.439 176.300 0.044 0.000 0.985 95 D CA 1.013 55.024 54.000 0.018 0.000 0.826 95 D CB -0.366 40.438 40.800 0.007 0.000 0.978 95 D HN 0.126 nan 8.370 nan 0.000 0.456 96 L N 0.696 121.952 121.223 0.056 0.000 2.089 96 L HA -0.207 4.133 4.340 0.000 0.000 0.213 96 L C 2.669 179.630 176.870 0.152 0.000 1.079 96 L CA 0.706 55.626 54.840 0.133 0.000 0.758 96 L CB -0.372 41.769 42.059 0.138 0.000 0.891 96 L HN 0.059 nan 8.230 nan 0.000 0.433 97 L N -0.610 120.668 121.223 0.092 0.000 2.027 97 L HA -0.210 4.130 4.340 0.000 0.000 0.206 97 L C 2.504 179.401 176.870 0.045 0.000 1.074 97 L CA 1.374 56.254 54.840 0.067 0.000 0.745 97 L CB -0.406 41.676 42.059 0.037 0.000 0.898 97 L HN 0.291 nan 8.230 nan 0.000 0.433 98 E N -0.335 119.887 120.200 0.036 0.000 2.265 98 E HA -0.210 4.141 4.350 0.000 0.000 0.196 98 E C 1.890 178.507 176.600 0.028 0.000 0.996 98 E CA 0.843 57.258 56.400 0.024 0.000 0.832 98 E CB 0.055 29.766 29.700 0.018 0.000 0.756 98 E HN 0.579 nan 8.360 nan 0.000 0.491 99 E N 0.512 120.742 120.200 0.050 0.000 2.021 99 E HA -0.093 4.257 4.350 0.000 0.000 0.189 99 E C 2.142 178.761 176.600 0.032 0.000 0.980 99 E CA 0.602 57.036 56.400 0.056 0.000 0.803 99 E CB -0.116 29.646 29.700 0.103 0.000 0.766 99 E HN 0.026 nan 8.360 nan 0.000 0.449 100 V N 1.903 121.835 119.914 0.031 0.000 3.099 100 V HA -0.194 3.926 4.120 0.000 0.000 0.269 100 V C 1.005 177.065 176.094 -0.058 0.000 1.150 100 V CA 1.001 63.266 62.300 -0.059 0.000 1.165 100 V CB -0.704 31.059 31.823 -0.100 0.000 0.756 100 V HN 0.141 nan 8.190 nan 0.000 0.527 101 R N 0.000 120.486 120.500 -0.023 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 101 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535