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 3fpr_1_D DATA FIRST_RESID 11 DATA SEQUENCE GcPFLVAENK TGYPTIVAcK QDcNGTTETA PNGTRcFSIG DEGLRRMTAN DATA SEQUENCE LPYDcPLGQc SNGDcIPKET YEVcYRRN 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 11 G C 0.000 174.933 174.900 0.055 0.000 0.000 11 G CA 0.000 45.124 45.100 0.041 0.000 0.000 12 c N 3.184 121.835 118.600 0.086 0.000 2.344 12 c HA 0.712 5.281 4.570 -0.001 0.000 0.326 12 c C -2.241 171.959 174.090 0.185 0.000 1.201 12 c CA -0.938 55.462 56.329 0.118 0.000 1.410 12 c CB 0.854 43.455 42.510 0.151 0.000 2.070 12 c HN 0.497 nan 8.230 nan 0.000 0.445 13 P HA 0.390 nan 4.420 nan 0.000 0.293 13 P C -0.833 176.582 177.300 0.191 0.000 1.313 13 P CA -0.172 63.026 63.100 0.162 0.000 0.787 13 P CB 0.434 32.186 31.700 0.086 0.000 0.910 14 F N 2.351 122.309 119.950 0.013 0.000 2.389 14 F HA 0.140 4.666 4.527 -0.001 0.000 0.337 14 F C 0.979 176.793 175.800 0.023 0.000 1.112 14 F CA -0.542 57.467 58.000 0.015 0.000 1.192 14 F CB 0.423 39.430 39.000 0.012 0.000 1.185 14 F HN 0.122 nan 8.300 nan 0.000 0.552 15 L N 3.680 124.982 121.223 0.133 0.000 2.456 15 L HA 0.275 4.614 4.340 -0.001 0.000 0.272 15 L C 0.076 177.037 176.870 0.151 0.000 1.189 15 L CA -0.181 54.722 54.840 0.105 0.000 0.846 15 L CB 0.026 42.117 42.059 0.053 0.000 1.111 15 L HN 0.420 nan 8.230 nan 0.000 0.475 16 V N -0.205 119.789 119.914 0.134 0.000 2.962 16 V HA 1.011 5.130 4.120 -0.001 0.000 0.313 16 V C -0.274 175.922 176.094 0.170 0.000 1.099 16 V CA -0.955 61.442 62.300 0.162 0.000 0.971 16 V CB 1.575 33.485 31.823 0.144 0.000 1.028 16 V HN 0.909 nan 8.190 nan 0.000 0.430 17 A N 2.092 125.068 122.820 0.260 0.000 2.322 17 A HA 0.901 5.221 4.320 -0.001 0.000 0.327 17 A C -0.370 177.412 177.584 0.330 0.000 1.134 17 A CA -0.814 51.367 52.037 0.239 0.000 0.831 17 A CB 1.330 20.405 19.000 0.126 0.000 1.288 17 A HN 0.951 nan 8.150 nan 0.000 0.472 18 E N 0.653 121.015 120.200 0.271 0.000 2.227 18 E HA 0.286 4.635 4.350 -0.001 0.000 0.268 18 E C -0.717 176.087 176.600 0.339 0.000 0.907 18 E CA -0.952 55.615 56.400 0.279 0.000 0.786 18 E CB 1.643 31.444 29.700 0.170 0.000 1.191 18 E HN 0.771 nan 8.360 nan 0.000 0.411 19 N N 1.118 120.019 118.700 0.335 0.000 2.374 19 N HA -0.007 4.732 4.740 -0.001 0.000 0.284 19 N C 0.670 176.353 175.510 0.287 0.000 1.280 19 N CA -0.360 52.888 53.050 0.330 0.000 0.963 19 N CB 0.467 39.145 38.487 0.318 0.000 1.141 19 N HN 0.237 nan 8.380 nan 0.000 0.565 20 K N -1.066 119.495 120.400 0.268 0.000 2.097 20 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 20 K C 1.454 178.070 176.600 0.027 0.000 1.050 20 K CA 1.852 58.246 56.287 0.179 0.000 0.938 20 K CB -1.028 31.591 32.500 0.199 0.000 0.718 20 K HN 0.818 nan 8.250 nan 0.000 0.442 21 T N -3.195 111.378 114.554 0.032 0.000 3.160 21 T HA 0.178 4.527 4.350 -0.001 0.000 0.257 21 T C 1.247 175.742 174.700 -0.342 0.000 1.147 21 T CA 0.565 62.604 62.100 -0.101 0.000 1.064 21 T CB -0.195 68.673 68.868 -0.001 0.000 0.949 21 T HN 0.353 nan 8.240 nan 0.000 0.526 22 G N 0.198 108.878 108.800 -0.201 0.000 2.175 22 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.244 22 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.244 22 G C -0.221 174.568 174.900 -0.185 0.000 0.982 22 G CA -0.268 44.705 45.100 -0.212 0.000 0.641 22 G HN 0.591 nan 8.290 nan 0.000 0.527 23 Y N 1.898 122.244 120.300 0.077 0.000 2.377 23 Y HA 0.472 5.022 4.550 -0.000 0.000 0.330 23 Y C -1.497 174.458 175.900 0.091 0.000 1.108 23 Y CA -2.043 56.096 58.100 0.065 0.000 1.308 23 Y CB 0.892 39.380 38.460 0.047 0.000 1.216 23 Y HN 0.052 nan 8.280 nan 0.000 0.518 24 P HA 0.308 nan 4.420 nan 0.000 0.286 24 P C -0.891 176.473 177.300 0.106 0.000 1.261 24 P CA -0.555 62.647 63.100 0.169 0.000 0.821 24 P CB 1.676 33.451 31.700 0.126 0.000 1.013 25 T N 2.711 117.325 114.554 0.100 0.000 2.921 25 T HA 0.443 4.792 4.350 -0.001 0.000 0.297 25 T C 0.366 175.080 174.700 0.024 0.000 1.013 25 T CA -0.589 61.459 62.100 -0.086 0.000 0.990 25 T CB 0.582 69.123 68.868 -0.545 0.000 1.023 25 T HN 0.375 nan 8.240 nan 0.000 0.447 26 I N 1.581 122.146 120.570 -0.008 0.000 2.813 26 I HA 0.242 4.412 4.170 -0.001 0.000 0.287 26 I C 1.339 177.535 176.117 0.131 0.000 1.196 26 I CA -0.404 60.953 61.300 0.094 0.000 1.421 26 I CB 0.638 38.690 38.000 0.087 0.000 1.365 26 I HN 0.489 nan 8.210 nan 0.000 0.591 27 V N 2.120 122.148 119.914 0.190 0.000 3.647 27 V HA 0.622 4.741 4.120 -0.001 0.000 0.279 27 V C 0.695 176.872 176.094 0.140 0.000 1.314 27 V CA 0.657 63.071 62.300 0.189 0.000 1.125 27 V CB -0.741 31.180 31.823 0.164 0.000 0.907 27 V HN 1.018 nan 8.190 nan 0.000 0.434 28 A N -1.642 121.274 122.820 0.160 0.000 2.594 28 A HA 0.607 4.927 4.320 -0.001 0.000 0.295 28 A C -0.038 177.684 177.584 0.230 0.000 1.071 28 A CA 0.226 52.347 52.037 0.140 0.000 0.685 28 A CB 1.167 20.217 19.000 0.084 0.000 1.285 28 A HN 0.162 nan 8.150 nan 0.000 0.405 29 c N 0.490 119.195 118.600 0.176 0.000 2.791 29 c HA 0.344 4.913 4.570 -0.001 0.000 0.270 29 c C 0.850 175.124 174.090 0.308 0.000 1.257 29 c CA 0.235 56.687 56.329 0.205 0.000 1.699 29 c CB -1.630 40.934 42.510 0.090 0.000 1.904 29 c HN 0.591 nan 8.230 nan 0.000 0.603 30 K N 0.700 121.242 120.400 0.237 0.000 2.469 30 K HA 0.577 4.897 4.320 -0.001 0.000 0.254 30 K C -1.039 175.449 176.600 -0.187 0.000 0.939 30 K CA -0.252 56.102 56.287 0.110 0.000 0.812 30 K CB 2.116 34.640 32.500 0.041 0.000 1.301 30 K HN 0.031 nan 8.250 nan 0.000 0.433 31 Q N 1.294 120.857 119.800 -0.394 0.000 2.391 31 Q HA 0.217 4.556 4.340 -0.001 0.000 0.279 31 Q C -1.942 173.867 176.000 -0.319 0.000 1.028 31 Q CA -0.578 54.871 55.803 -0.591 0.000 0.836 31 Q CB 1.769 29.642 28.738 -1.442 0.000 1.414 31 Q HN 0.450 nan 8.270 nan 0.000 0.397 32 D N 2.275 122.544 120.400 -0.219 0.000 2.225 32 D HA 0.548 5.187 4.640 -0.001 0.000 0.248 32 D C -0.481 175.751 176.300 -0.114 0.000 1.096 32 D CA 0.022 53.947 54.000 -0.126 0.000 0.863 32 D CB 0.896 41.645 40.800 -0.084 0.000 1.156 32 D HN 0.745 nan 8.370 nan 0.000 0.450 33 c N 0.459 119.017 118.600 -0.070 0.000 3.284 33 c HA 0.420 4.990 4.570 -0.001 0.000 0.338 33 c C 0.017 174.099 174.090 -0.014 0.000 1.237 33 c CA -1.060 55.245 56.329 -0.040 0.000 1.276 33 c CB 0.920 43.410 42.510 -0.033 0.000 1.601 33 c HN 0.666 nan 8.230 nan 0.000 0.494 34 N N 0.708 119.405 118.700 -0.006 0.000 2.714 34 N HA -0.122 4.617 4.740 -0.001 0.000 0.250 34 N C 1.004 176.513 175.510 -0.001 0.000 1.117 34 N CA 2.779 55.829 53.050 0.001 0.000 0.719 34 N CB -1.404 37.089 38.487 0.011 0.000 1.081 34 N HN 2.645 nan 8.380 nan 0.000 0.557 35 G N -1.631 107.164 108.800 -0.007 0.000 2.198 35 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.260 35 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.260 35 G C 0.202 175.098 174.900 -0.006 0.000 1.025 35 G CA 1.546 46.642 45.100 -0.007 0.000 0.769 35 G HN 1.328 nan 8.290 nan 0.000 0.507 36 T N -3.767 110.782 114.554 -0.008 0.000 2.841 36 T HA 0.725 5.075 4.350 -0.001 0.000 0.296 36 T C -0.422 174.271 174.700 -0.012 0.000 1.166 36 T CA 0.123 62.221 62.100 -0.003 0.000 1.007 36 T CB 2.386 71.259 68.868 0.008 0.000 1.253 36 T HN 0.414 nan 8.240 nan 0.000 0.511 37 T N 1.979 116.530 114.554 -0.005 0.000 2.795 37 T HA 0.486 4.835 4.350 -0.001 0.000 0.282 37 T C -0.549 174.162 174.700 0.019 0.000 0.980 37 T CA -0.541 61.553 62.100 -0.011 0.000 1.012 37 T CB 0.894 69.758 68.868 -0.007 0.000 0.936 37 T HN 0.603 nan 8.240 nan 0.000 0.457 38 E N 1.750 121.967 120.200 0.028 0.000 2.183 38 E HA 0.445 4.795 4.350 -0.001 0.000 0.271 38 E C -0.687 176.041 176.600 0.213 0.000 0.919 38 E CA -0.691 55.790 56.400 0.134 0.000 0.781 38 E CB 1.612 31.452 29.700 0.233 0.000 1.140 38 E HN 0.408 nan 8.360 nan 0.000 0.402 39 T N 1.620 116.289 114.554 0.192 0.000 2.792 39 T HA 0.430 4.780 4.350 -0.001 0.000 0.280 39 T C -0.156 174.622 174.700 0.130 0.000 0.990 39 T CA -0.608 61.596 62.100 0.173 0.000 0.960 39 T CB 1.369 70.288 68.868 0.085 0.000 0.939 39 T HN 0.557 nan 8.240 nan 0.000 0.439 40 A N 5.014 127.892 122.820 0.098 0.000 2.466 40 A HA 0.530 4.849 4.320 -0.001 0.000 0.238 40 A C -2.216 175.332 177.584 -0.061 0.000 1.074 40 A CA -1.093 50.882 52.037 -0.105 0.000 0.774 40 A CB -0.513 18.363 19.000 -0.206 0.000 1.015 40 A HN 0.512 nan 8.150 nan 0.000 0.498 41 P HA 0.052 nan 4.420 nan 0.000 0.268 41 P C -0.518 176.750 177.300 -0.053 0.000 1.204 41 P CA -0.217 62.847 63.100 -0.060 0.000 0.768 41 P CB 0.261 31.918 31.700 -0.071 0.000 0.842 42 N N 1.981 120.660 118.700 -0.035 0.000 2.356 42 N HA 0.136 4.875 4.740 -0.001 0.000 0.252 42 N C 1.672 177.157 175.510 -0.042 0.000 1.241 42 N CA 1.722 54.753 53.050 -0.032 0.000 0.861 42 N CB -0.169 38.305 38.487 -0.022 0.000 1.075 42 N HN 0.764 nan 8.380 nan 0.000 0.461 43 G N 0.809 109.582 108.800 -0.044 0.000 2.241 43 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.244 43 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.244 43 G C 0.223 175.082 174.900 -0.069 0.000 0.998 43 G CA 0.360 45.429 45.100 -0.052 0.000 0.621 43 G HN 0.642 nan 8.290 nan 0.000 0.519 44 T N 1.615 116.121 114.554 -0.079 0.000 2.908 44 T HA 0.357 4.707 4.350 -0.001 0.000 0.301 44 T C 0.772 175.405 174.700 -0.111 0.000 1.019 44 T CA 0.353 62.390 62.100 -0.104 0.000 1.152 44 T CB 1.010 69.801 68.868 -0.128 0.000 0.966 44 T HN 0.605 nan 8.240 nan 0.000 0.540 45 R N 1.891 122.311 120.500 -0.133 0.000 2.570 45 R HA 0.290 4.630 4.340 -0.001 0.000 0.277 45 R C -0.174 176.003 176.300 -0.206 0.000 1.039 45 R CA 0.003 56.000 56.100 -0.171 0.000 1.065 45 R CB -0.364 29.819 30.300 -0.195 0.000 0.964 45 R HN 0.907 nan 8.270 nan 0.000 0.428 46 c N 2.034 120.500 118.600 -0.224 0.000 3.173 46 c HA 0.595 5.164 4.570 -0.001 0.000 0.310 46 c C -0.834 173.108 174.090 -0.246 0.000 1.306 46 c CA -1.551 54.653 56.329 -0.207 0.000 1.426 46 c CB 0.771 43.242 42.510 -0.064 0.000 1.800 46 c HN 0.721 nan 8.230 nan 0.000 0.470 47 F N 2.140 122.096 119.950 0.010 0.000 2.410 47 F HA 0.413 4.940 4.527 -0.001 0.000 0.349 47 F C 1.413 177.215 175.800 0.004 0.000 1.117 47 F CA -0.319 57.683 58.000 0.004 0.000 1.104 47 F CB 1.559 40.568 39.000 0.016 0.000 1.122 47 F HN 0.787 nan 8.300 nan 0.000 0.483 48 S N 4.073 119.888 115.700 0.191 0.000 3.456 48 S HA 0.140 4.609 4.470 -0.001 0.000 0.229 48 S C 0.847 175.502 174.600 0.091 0.000 1.416 48 S CA -0.402 57.861 58.200 0.104 0.000 1.197 48 S CB -1.083 62.152 63.200 0.058 0.000 1.201 48 S HN 0.722 nan 8.310 nan 0.000 0.479 49 I N -2.344 118.286 120.570 0.099 0.000 3.790 49 I HA 0.538 4.707 4.170 -0.001 0.000 0.305 49 I C 0.955 177.091 176.117 0.030 0.000 1.253 49 I CA -0.048 61.280 61.300 0.046 0.000 1.355 49 I CB -0.517 37.485 38.000 0.003 0.000 1.137 49 I HN 0.532 nan 8.210 nan 0.000 0.435 50 G N 2.277 111.107 108.800 0.050 0.000 2.781 50 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.683 50 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.683 50 G C -0.309 174.602 174.900 0.018 0.000 1.390 50 G CA 0.102 45.221 45.100 0.033 0.000 0.850 50 G HN 0.292 nan 8.290 nan 0.000 0.557 51 D N 0.088 120.493 120.400 0.008 0.000 2.123 51 D HA -0.061 4.578 4.640 -0.001 0.000 0.196 51 D C 2.135 178.426 176.300 -0.015 0.000 0.992 51 D CA 1.786 55.783 54.000 -0.005 0.000 0.833 51 D CB -0.053 40.736 40.800 -0.019 0.000 0.954 51 D HN 0.607 nan 8.370 nan 0.000 0.455 52 E N 0.586 120.776 120.200 -0.015 0.000 2.072 52 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 52 E C 2.166 178.745 176.600 -0.034 0.000 0.985 52 E CA 1.501 57.889 56.400 -0.021 0.000 0.801 52 E CB -0.742 28.949 29.700 -0.015 0.000 0.750 52 E HN 0.218 nan 8.360 nan 0.000 0.452 53 G N 0.823 109.602 108.800 -0.035 0.000 2.440 53 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 53 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 53 G C 1.520 176.353 174.900 -0.110 0.000 1.154 53 G CA 1.051 46.112 45.100 -0.064 0.000 0.767 53 G HN 0.361 nan 8.290 nan 0.000 0.552 54 L N 0.446 121.622 121.223 -0.079 0.000 2.027 54 L HA 0.133 4.472 4.340 -0.001 0.000 0.206 54 L C 2.876 179.691 176.870 -0.090 0.000 1.074 54 L CA 1.561 56.346 54.840 -0.092 0.000 0.745 54 L CB -0.520 41.522 42.059 -0.029 0.000 0.898 54 L HN 0.120 nan 8.230 nan 0.000 0.433 55 R N -0.697 119.770 120.500 -0.057 0.000 2.127 55 R HA -0.125 4.215 4.340 -0.001 0.000 0.238 55 R C 2.136 178.405 176.300 -0.051 0.000 1.134 55 R CA 1.543 57.618 56.100 -0.042 0.000 0.975 55 R CB -0.304 29.981 30.300 -0.026 0.000 0.865 55 R HN 0.380 nan 8.270 nan 0.000 0.447 56 R N -0.177 120.279 120.500 -0.073 0.000 2.313 56 R HA 0.136 4.475 4.340 -0.001 0.000 0.199 56 R C 0.268 176.503 176.300 -0.107 0.000 0.958 56 R CA 0.066 56.127 56.100 -0.066 0.000 1.047 56 R CB 0.141 30.411 30.300 -0.050 0.000 0.955 56 R HN 0.121 nan 8.270 nan 0.000 0.481 57 M N 1.289 120.757 119.600 -0.220 0.000 2.217 57 M HA 0.042 4.521 4.480 -0.001 0.000 0.352 57 M C -0.012 176.260 176.300 -0.047 0.000 1.376 57 M CA 0.432 55.505 55.300 -0.379 0.000 1.107 57 M CB 1.295 33.526 32.600 -0.615 0.000 1.723 57 M HN -0.077 nan 8.290 nan 0.000 0.461 58 T N 3.198 117.852 114.554 0.167 0.000 2.853 58 T HA 0.267 4.616 4.350 -0.001 0.000 0.298 58 T C 0.448 175.259 174.700 0.184 0.000 0.978 58 T CA -0.557 61.647 62.100 0.173 0.000 1.152 58 T CB 0.399 69.380 68.868 0.189 0.000 0.914 58 T HN 0.750 nan 8.240 nan 0.000 0.539 59 A N 4.008 126.897 122.820 0.114 0.000 2.540 59 A HA 0.288 4.607 4.320 -0.001 0.000 0.239 59 A C 1.229 178.903 177.584 0.150 0.000 1.061 59 A CA -0.425 51.680 52.037 0.114 0.000 0.758 59 A CB -0.245 18.796 19.000 0.068 0.000 0.991 59 A HN 0.960 nan 8.150 nan 0.000 0.502 60 N N -1.259 117.558 118.700 0.195 0.000 2.936 60 N HA -0.150 4.589 4.740 -0.001 0.000 0.236 60 N C -0.346 175.378 175.510 0.356 0.000 0.930 60 N CA 1.500 54.673 53.050 0.205 0.000 0.966 60 N CB -1.494 37.039 38.487 0.077 0.000 1.090 60 N HN 0.644 nan 8.380 nan 0.000 0.592 61 L N 1.915 123.340 121.223 0.337 0.000 2.357 61 L HA 0.441 4.780 4.340 -0.001 0.000 0.273 61 L C -1.853 175.032 176.870 0.024 0.000 1.080 61 L CA -1.543 53.416 54.840 0.199 0.000 0.803 61 L CB 1.059 43.136 42.059 0.030 0.000 1.174 61 L HN -0.184 nan 8.230 nan 0.000 0.443 62 P HA 0.215 nan 4.420 nan 0.000 0.281 62 P C -1.576 175.374 177.300 -0.583 0.000 1.252 62 P CA -0.023 62.668 63.100 -0.681 0.000 0.778 62 P CB 0.566 32.019 31.700 -0.413 0.000 0.895 63 Y N 0.090 120.145 120.300 -0.409 0.000 2.562 63 Y HA 0.296 4.845 4.550 -0.001 0.000 0.343 63 Y C 0.721 176.485 175.900 -0.226 0.000 1.025 63 Y CA -0.596 57.352 58.100 -0.252 0.000 1.082 63 Y CB 1.271 39.597 38.460 -0.223 0.000 1.264 63 Y HN 0.232 nan 8.280 nan 0.000 0.478 64 D N 1.536 121.940 120.400 0.007 0.000 2.453 64 D HA 0.226 4.865 4.640 -0.001 0.000 0.223 64 D C -1.086 175.257 176.300 0.071 0.000 1.183 64 D CA 0.071 54.076 54.000 0.009 0.000 0.933 64 D CB -0.058 40.719 40.800 -0.038 0.000 1.038 64 D HN 0.403 nan 8.370 nan 0.000 0.513 65 c N 5.592 124.187 118.600 -0.008 0.000 2.325 65 c HA 0.350 4.919 4.570 -0.001 0.000 0.347 65 c C -1.870 172.305 174.090 0.142 0.000 1.263 65 c CA -1.575 54.684 56.329 -0.117 0.000 1.806 65 c CB 0.607 42.666 42.510 -0.751 0.000 2.405 65 c HN 0.446 nan 8.230 nan 0.000 0.537 66 P HA 0.224 nan 4.420 nan 0.000 0.276 66 P C -0.760 176.621 177.300 0.134 0.000 1.235 66 P CA 0.211 63.334 63.100 0.037 0.000 0.772 66 P CB 0.647 32.382 31.700 0.057 0.000 0.871 67 L N 2.747 123.963 121.223 -0.012 0.000 2.375 67 L HA 0.701 5.040 4.340 -0.001 0.000 0.271 67 L C 1.252 178.083 176.870 -0.065 0.000 1.107 67 L CA 0.202 55.054 54.840 0.019 0.000 0.806 67 L CB 1.046 43.090 42.059 -0.025 0.000 1.146 67 L HN 0.553 nan 8.230 nan 0.000 0.447 68 G N 1.489 110.249 108.800 -0.067 0.000 2.827 68 G HA2 0.614 4.574 3.960 -0.001 0.000 0.296 68 G HA3 0.614 4.574 3.960 -0.001 0.000 0.296 68 G C -1.856 172.998 174.900 -0.077 0.000 1.362 68 G CA -0.430 44.632 45.100 -0.063 0.000 0.809 68 G HN 0.459 nan 8.290 nan 0.000 0.522 69 Q N -1.195 118.570 119.800 -0.058 0.000 2.359 69 Q HA 0.434 4.773 4.340 -0.001 0.000 0.274 69 Q C -1.091 174.885 176.000 -0.040 0.000 1.074 69 Q CA -0.704 55.063 55.803 -0.060 0.000 0.810 69 Q CB 2.838 31.543 28.738 -0.056 0.000 1.342 69 Q HN 0.598 nan 8.270 nan 0.000 0.427 70 c N 1.582 120.157 118.600 -0.042 0.000 2.653 70 c HA 0.390 4.960 4.570 -0.001 0.000 0.421 70 c C 0.607 174.686 174.090 -0.018 0.000 1.334 70 c CA 0.073 56.389 56.329 -0.023 0.000 1.885 70 c CB -0.195 42.298 42.510 -0.028 0.000 2.645 70 c HN 0.635 nan 8.230 nan 0.000 0.601 71 S N 3.896 119.592 115.700 -0.007 0.000 2.775 71 S HA 0.304 4.774 4.470 -0.001 0.000 0.277 71 S C -0.273 174.329 174.600 0.003 0.000 1.156 71 S CA -0.471 57.726 58.200 -0.005 0.000 1.081 71 S CB -0.074 63.122 63.200 -0.007 0.000 1.054 71 S HN 0.879 nan 8.310 nan 0.000 0.482 72 N N 3.326 122.028 118.700 0.004 0.000 2.699 72 N HA -0.207 4.532 4.740 -0.001 0.000 0.256 72 N C 0.913 176.435 175.510 0.020 0.000 0.993 72 N CA 1.603 54.660 53.050 0.011 0.000 0.759 72 N CB -1.387 37.105 38.487 0.007 0.000 0.906 72 N HN 1.504 nan 8.380 nan 0.000 0.541 73 G N -1.023 107.795 108.800 0.029 0.000 2.176 73 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.253 73 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.253 73 G C -0.513 174.413 174.900 0.043 0.000 0.979 73 G CA 0.438 45.566 45.100 0.046 0.000 0.641 73 G HN 0.523 nan 8.290 nan 0.000 0.530 74 D N -0.356 120.061 120.400 0.029 0.000 2.498 74 D HA 0.454 5.094 4.640 -0.001 0.000 0.247 74 D C -0.050 176.263 176.300 0.021 0.000 1.070 74 D CA -0.283 53.733 54.000 0.026 0.000 0.842 74 D CB 1.664 42.474 40.800 0.017 0.000 1.361 74 D HN 0.166 nan 8.370 nan 0.000 0.484 75 c N 4.519 123.135 118.600 0.026 0.000 2.322 75 c HA 0.297 4.867 4.570 -0.001 0.000 0.343 75 c C -0.070 174.025 174.090 0.008 0.000 1.190 75 c CA -0.660 55.679 56.329 0.016 0.000 1.704 75 c CB -1.666 40.863 42.510 0.032 0.000 2.293 75 c HN 0.313 nan 8.230 nan 0.000 0.523 76 I N 8.935 129.503 120.570 -0.004 0.000 2.337 76 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 76 I C -1.768 174.336 176.117 -0.021 0.000 1.046 76 I CA -2.730 58.566 61.300 -0.008 0.000 1.324 76 I CB 0.508 38.502 38.000 -0.010 0.000 1.409 76 I HN 0.401 nan 8.210 nan 0.000 0.494 77 P HA 0.062 nan 4.420 nan 0.000 0.265 77 P C 0.406 177.669 177.300 -0.062 0.000 1.187 77 P CA 0.013 63.084 63.100 -0.048 0.000 0.766 77 P CB 0.718 32.394 31.700 -0.040 0.000 0.820 78 K N 1.753 122.095 120.400 -0.096 0.000 2.374 78 K HA 0.030 4.349 4.320 -0.001 0.000 0.196 78 K C 0.090 176.630 176.600 -0.099 0.000 1.023 78 K CA 0.141 56.377 56.287 -0.085 0.000 1.103 78 K CB 0.193 32.643 32.500 -0.083 0.000 0.848 78 K HN 0.511 nan 8.250 nan 0.000 0.528 79 E N 0.729 120.838 120.200 -0.153 0.000 3.070 79 E HA -0.174 4.176 4.350 -0.001 0.000 0.285 79 E C -0.308 176.173 176.600 -0.198 0.000 0.972 79 E CA 1.016 57.333 56.400 -0.138 0.000 0.915 79 E CB -1.726 27.973 29.700 -0.001 0.000 1.466 79 E HN 0.500 nan 8.360 nan 0.000 0.432 80 T N -2.505 111.831 114.554 -0.364 0.000 2.942 80 T HA 0.716 5.065 4.350 -0.001 0.000 0.289 80 T C -0.522 173.813 174.700 -0.608 0.000 1.044 80 T CA -0.727 61.213 62.100 -0.267 0.000 1.023 80 T CB 1.599 70.421 68.868 -0.076 0.000 1.123 80 T HN 0.134 nan 8.240 nan 0.000 0.512 81 Y N -0.564 119.780 120.300 0.073 0.000 2.562 81 Y HA 0.645 5.194 4.550 -0.001 0.000 0.345 81 Y C -0.113 175.845 175.900 0.097 0.000 1.045 81 Y CA -1.058 57.094 58.100 0.086 0.000 1.028 81 Y CB 2.168 40.656 38.460 0.045 0.000 1.297 81 Y HN 1.030 nan 8.280 nan 0.000 0.463 82 E N -0.697 119.660 120.200 0.262 0.000 2.413 82 E HA 0.667 5.016 4.350 -0.001 0.000 0.277 82 E C -1.990 174.665 176.600 0.092 0.000 0.958 82 E CA -1.162 55.353 56.400 0.192 0.000 0.779 82 E CB 2.053 31.897 29.700 0.240 0.000 1.278 82 E HN 0.298 nan 8.360 nan 0.000 0.456 83 V N 1.437 121.380 119.914 0.049 0.000 2.521 83 V HA 0.203 4.323 4.120 -0.001 0.000 0.286 83 V C 0.503 176.532 176.094 -0.109 0.000 1.034 83 V CA -0.080 62.180 62.300 -0.067 0.000 1.045 83 V CB -0.200 31.585 31.823 -0.064 0.000 0.974 83 V HN 0.888 nan 8.190 nan 0.000 0.480 84 c N 5.011 123.442 118.600 -0.282 0.000 3.154 84 c HA 0.893 5.462 4.570 -0.001 0.000 0.312 84 c C -1.194 172.693 174.090 -0.339 0.000 1.349 84 c CA -1.016 55.163 56.329 -0.250 0.000 1.518 84 c CB 1.572 43.785 42.510 -0.495 0.000 1.934 84 c HN 0.705 nan 8.230 nan 0.000 0.462 85 Y N -0.205 120.099 120.300 0.006 0.000 2.524 85 Y HA 0.678 5.228 4.550 -0.000 0.000 0.347 85 Y C 0.062 175.975 175.900 0.021 0.000 1.005 85 Y CA -0.623 57.512 58.100 0.057 0.000 1.025 85 Y CB 1.468 39.961 38.460 0.055 0.000 1.275 85 Y HN 0.896 nan 8.280 nan 0.000 0.460 86 R N 2.963 123.575 120.500 0.187 0.000 2.294 86 R HA 0.498 4.838 4.340 -0.001 0.000 0.319 86 R C -0.732 175.639 176.300 0.118 0.000 0.984 86 R CA -0.564 55.598 56.100 0.104 0.000 0.861 86 R CB 0.682 30.998 30.300 0.027 0.000 1.104 86 R HN 0.755 nan 8.270 nan 0.000 0.451 87 R N 2.716 123.268 120.500 0.086 0.000 2.531 87 R HA 0.229 4.568 4.340 -0.001 0.000 0.273 87 R C -0.448 175.876 176.300 0.041 0.000 1.070 87 R CA -0.522 55.609 56.100 0.052 0.000 1.112 87 R CB 0.884 31.203 30.300 0.031 0.000 1.049 87 R HN 0.796 nan 8.270 nan 0.000 0.508 88 N N 0.000 118.719 118.700 0.031 0.000 1.763 88 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 88 N CA 0.000 53.062 53.050 0.021 0.000 0.885 88 N CB 0.000 38.492 38.487 0.009 0.000 1.341 88 N HN 0.000 nan 8.380 nan 0.000 0.667