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 2gnn_1_B DATA FIRST_RESID 13 DATA SEQUENCE NTKGWSEVLK GSEcKPRPIV VPVSETHPEL TSQRFNPPCV TLMRcGGCcN DATA SEQUENCE DESLEcVPTE EVNVTMELLG ASGSGSNGMQ RLSFVEHKKc DcRPR 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.517 175.510 0.012 0.000 1.280 13 N CA 0.000 53.056 53.050 0.009 0.000 0.885 13 N CB 0.000 38.493 38.487 0.010 0.000 1.341 14 T N 1.479 116.043 114.554 0.016 0.000 2.901 14 T HA 0.238 4.588 4.350 0.000 0.000 0.301 14 T C -0.230 174.484 174.700 0.023 0.000 1.012 14 T CA 0.138 62.251 62.100 0.021 0.000 1.135 14 T CB 0.077 68.960 68.868 0.026 0.000 0.936 14 T HN 0.168 nan 8.240 nan 0.000 0.539 15 K N 2.427 122.841 120.400 0.024 0.000 2.312 15 K HA 0.350 4.670 4.320 0.000 0.000 0.287 15 K C 0.981 177.608 176.600 0.044 0.000 1.062 15 K CA -0.450 55.851 56.287 0.023 0.000 0.934 15 K CB 0.823 33.329 32.500 0.010 0.000 1.027 15 K HN 0.752 nan 8.250 nan 0.000 0.478 16 G N 1.636 110.466 108.800 0.049 0.000 2.544 16 G HA2 -0.110 3.850 3.960 0.000 0.000 0.242 16 G HA3 -0.110 3.850 3.960 0.000 0.000 0.242 16 G C 0.440 175.411 174.900 0.118 0.000 1.247 16 G CA -0.487 44.668 45.100 0.092 0.000 0.840 16 G HN 0.951 nan 8.290 nan 0.000 0.578 17 W N 1.414 122.714 121.300 0.000 0.000 2.321 17 W HA -0.205 4.455 4.660 0.000 0.000 0.306 17 W C 2.688 179.208 176.519 0.000 0.000 1.217 17 W CA 2.063 59.408 57.345 0.000 0.000 1.257 17 W CB -0.224 29.236 29.460 0.000 0.000 1.145 17 W HN 0.462 nan 8.180 nan 0.000 0.509 18 S N -0.083 115.567 115.700 -0.084 0.000 2.359 18 S HA -0.297 4.173 4.470 0.000 0.000 0.224 18 S C 1.728 176.163 174.600 -0.275 0.000 1.035 18 S CA 1.719 59.750 58.200 -0.282 0.000 1.018 18 S CB -0.656 62.508 63.200 -0.059 0.000 0.876 18 S HN 0.453 nan 8.310 nan 0.000 0.448 19 E N 0.474 120.588 120.200 -0.143 0.000 2.110 19 E HA -0.126 4.224 4.350 0.000 0.000 0.193 19 E C 1.994 178.505 176.600 -0.148 0.000 0.988 19 E CA 1.073 57.404 56.400 -0.114 0.000 0.804 19 E CB -0.003 29.665 29.700 -0.053 0.000 0.745 19 E HN 0.308 nan 8.360 nan 0.000 0.458 20 V N 1.266 121.075 119.914 -0.175 0.000 2.307 20 V HA -0.254 3.866 4.120 0.000 0.000 0.245 20 V C 2.442 178.390 176.094 -0.244 0.000 1.045 20 V CA 1.436 63.639 62.300 -0.161 0.000 1.024 20 V CB -0.485 31.284 31.823 -0.091 0.000 0.651 20 V HN 0.286 nan 8.190 nan 0.000 0.449 21 L N 0.613 121.556 121.223 -0.468 0.000 1.989 21 L HA -0.201 4.139 4.340 0.000 0.000 0.211 21 L C 2.496 179.199 176.870 -0.279 0.000 1.071 21 L CA 2.436 56.992 54.840 -0.474 0.000 0.749 21 L CB -0.678 40.855 42.059 -0.876 0.000 0.890 21 L HN 0.269 nan 8.230 nan 0.000 0.431 22 K N -0.851 119.395 120.400 -0.257 0.000 2.218 22 K HA -0.136 4.184 4.320 0.000 0.000 0.205 22 K C 1.772 178.305 176.600 -0.111 0.000 1.046 22 K CA 1.446 57.639 56.287 -0.158 0.000 0.933 22 K CB -0.508 31.912 32.500 -0.133 0.000 0.728 22 K HN 0.509 nan 8.250 nan 0.000 0.454 23 G N -0.827 107.906 108.800 -0.111 0.000 2.623 23 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 23 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 23 G C 1.197 176.060 174.900 -0.062 0.000 1.138 23 G CA 0.539 45.595 45.100 -0.074 0.000 0.794 23 G HN 0.424 nan 8.290 nan 0.000 0.535 24 S N 0.231 115.885 115.700 -0.077 0.000 2.540 24 S HA 0.160 4.630 4.470 0.000 0.000 0.218 24 S C 0.720 175.292 174.600 -0.047 0.000 0.977 24 S CA -0.231 57.937 58.200 -0.054 0.000 0.918 24 S CB -0.073 63.096 63.200 -0.050 0.000 0.806 24 S HN 0.610 nan 8.310 nan 0.000 0.496 25 E N 0.595 120.760 120.200 -0.059 0.000 2.390 25 E HA 0.202 4.552 4.350 0.000 0.000 0.261 25 E C -0.335 176.248 176.600 -0.028 0.000 1.076 25 E CA -0.765 55.607 56.400 -0.047 0.000 0.905 25 E CB 0.503 30.168 29.700 -0.058 0.000 0.984 25 E HN 0.230 nan 8.360 nan 0.000 0.427 26 c N 3.998 122.587 118.600 -0.019 0.000 2.619 26 c HA 0.286 4.856 4.570 0.000 0.000 0.389 26 c C -0.335 173.750 174.090 -0.008 0.000 1.314 26 c CA -0.052 56.272 56.329 -0.010 0.000 1.678 26 c CB -1.962 40.543 42.510 -0.009 0.000 2.398 26 c HN 0.809 nan 8.230 nan 0.000 0.582 27 K N 5.051 125.451 120.400 -0.000 0.000 2.615 27 K HA 0.632 4.952 4.320 0.000 0.000 0.291 27 K C -3.409 173.203 176.600 0.022 0.000 1.017 27 K CA -1.475 54.814 56.287 0.004 0.000 0.882 27 K CB 0.725 33.221 32.500 -0.007 0.000 1.522 27 K HN 0.144 nan 8.250 nan 0.000 0.412 28 P HA 0.212 nan 4.420 nan 0.000 0.271 28 P C -1.290 176.019 177.300 0.016 0.000 1.216 28 P CA -0.271 62.856 63.100 0.046 0.000 0.771 28 P CB 0.563 32.293 31.700 0.050 0.000 0.864 29 R N 3.638 124.144 120.500 0.009 0.000 2.725 29 R HA 0.477 4.817 4.340 0.000 0.000 0.277 29 R C -2.605 173.682 176.300 -0.022 0.000 0.987 29 R CA -2.287 53.809 56.100 -0.008 0.000 0.901 29 R CB 1.900 32.196 30.300 -0.006 0.000 1.207 29 R HN 0.329 nan 8.270 nan 0.000 0.463 30 P HA 0.142 nan 4.420 nan 0.000 0.271 30 P C -0.863 176.412 177.300 -0.041 0.000 1.216 30 P CA 0.131 63.206 63.100 -0.042 0.000 0.776 30 P CB 1.030 32.706 31.700 -0.040 0.000 0.881 31 I N 2.202 122.741 120.570 -0.052 0.000 2.752 31 I HA 0.241 4.411 4.170 0.000 0.000 0.295 31 I C -1.081 175.003 176.117 -0.055 0.000 1.219 31 I CA -1.201 60.072 61.300 -0.045 0.000 1.030 31 I CB 2.391 40.367 38.000 -0.039 0.000 1.259 31 I HN -0.045 nan 8.210 nan 0.000 0.423 32 V N 7.334 127.221 119.914 -0.045 0.000 2.461 32 V HA 0.415 4.535 4.120 0.000 0.000 0.275 32 V C -0.259 175.810 176.094 -0.041 0.000 1.047 32 V CA -0.305 61.966 62.300 -0.049 0.000 0.955 32 V CB 1.191 32.992 31.823 -0.036 0.000 0.988 32 V HN 0.435 nan 8.190 nan 0.000 0.471 33 V N 6.972 126.856 119.914 -0.051 0.000 2.656 33 V HA 0.430 4.550 4.120 0.000 0.000 0.307 33 V C -2.523 173.554 176.094 -0.029 0.000 1.051 33 V CA -2.233 60.047 62.300 -0.034 0.000 0.893 33 V CB 2.332 34.135 31.823 -0.032 0.000 0.999 33 V HN 0.696 nan 8.190 nan 0.000 0.426 34 P HA 0.142 nan 4.420 nan 0.000 0.271 34 P C 0.920 178.211 177.300 -0.016 0.000 1.226 34 P CA 0.124 63.224 63.100 0.000 0.000 0.765 34 P CB 0.887 32.600 31.700 0.021 0.000 0.835 35 V N 2.885 122.759 119.914 -0.067 0.000 2.407 35 V HA -0.262 3.858 4.120 0.000 0.000 0.248 35 V C 2.337 178.241 176.094 -0.316 0.000 1.055 35 V CA 2.711 64.891 62.300 -0.199 0.000 1.049 35 V CB -1.368 30.191 31.823 -0.439 0.000 0.662 35 V HN 0.675 nan 8.190 nan 0.000 0.455 36 S N -0.037 115.563 115.700 -0.167 0.000 2.400 36 S HA -0.263 4.207 4.470 0.000 0.000 0.232 36 S C 1.788 176.418 174.600 0.050 0.000 1.025 36 S CA 1.729 59.958 58.200 0.049 0.000 0.993 36 S CB -0.497 62.852 63.200 0.248 0.000 0.808 36 S HN 0.724 nan 8.310 nan 0.000 0.478 37 E N 0.955 121.172 120.200 0.029 0.000 2.208 37 E HA -0.077 4.273 4.350 0.000 0.000 0.193 37 E C 2.236 178.839 176.600 0.005 0.000 0.988 37 E CA 1.416 57.830 56.400 0.024 0.000 0.828 37 E CB -0.249 29.463 29.700 0.020 0.000 0.763 37 E HN 0.929 nan 8.360 nan 0.000 0.478 38 T N -2.423 112.142 114.554 0.019 0.000 3.043 38 T HA -0.069 4.281 4.350 0.000 0.000 0.263 38 T C 0.674 175.243 174.700 -0.218 0.000 1.094 38 T CA 0.687 62.776 62.100 -0.018 0.000 1.127 38 T CB -0.054 68.926 68.868 0.186 0.000 0.905 38 T HN 0.068 nan 8.240 nan 0.000 0.490 39 H N 1.229 120.227 119.070 -0.121 0.000 2.439 39 H HA 0.348 4.904 4.556 0.000 0.000 0.230 39 H C -2.097 173.232 175.328 0.001 0.000 1.420 39 H CA -1.849 54.142 56.048 -0.095 0.000 1.305 39 H CB 1.267 30.938 29.762 -0.152 0.000 1.667 39 H HN 0.156 nan 8.280 nan 0.000 0.515 40 P HA -0.195 nan 4.420 nan 0.000 0.223 40 P C 1.291 178.640 177.300 0.083 0.000 1.144 40 P CA 1.079 64.222 63.100 0.071 0.000 0.783 40 P CB 0.561 32.277 31.700 0.027 0.000 0.771 41 E N 0.290 120.539 120.200 0.081 0.000 2.371 41 E HA -0.054 4.296 4.350 0.000 0.000 0.194 41 E C 0.724 177.383 176.600 0.099 0.000 1.012 41 E CA 0.221 56.663 56.400 0.070 0.000 0.860 41 E CB -0.705 29.023 29.700 0.046 0.000 0.811 41 E HN 0.315 nan 8.360 nan 0.000 0.502 42 L N 3.646 124.968 121.223 0.164 0.000 2.399 42 L HA 0.183 4.523 4.340 0.000 0.000 0.257 42 L C 0.295 177.256 176.870 0.151 0.000 1.236 42 L CA -0.356 54.593 54.840 0.180 0.000 1.144 42 L CB 0.042 42.293 42.059 0.320 0.000 1.379 42 L HN 0.043 nan 8.230 nan 0.000 0.414 43 T N -2.923 111.678 114.554 0.079 0.000 2.881 43 T HA 0.285 4.635 4.350 0.000 0.000 0.278 43 T C 0.876 175.581 174.700 0.008 0.000 0.982 43 T CA -0.666 61.466 62.100 0.054 0.000 0.989 43 T CB 1.544 70.436 68.868 0.039 0.000 1.058 43 T HN 0.312 nan 8.240 nan 0.000 0.529 44 S N 0.446 116.145 115.700 -0.002 0.000 3.614 44 S HA -0.165 4.305 4.470 0.000 0.000 0.360 44 S C -0.031 174.526 174.600 -0.072 0.000 1.023 44 S CA 1.219 59.402 58.200 -0.028 0.000 1.114 44 S CB -1.930 61.258 63.200 -0.021 0.000 0.907 44 S HN 1.115 nan 8.310 nan 0.000 0.470 45 Q N -1.074 118.656 119.800 -0.117 0.000 2.534 45 Q HA 0.705 5.045 4.340 0.000 0.000 0.290 45 Q C -1.004 174.793 176.000 -0.339 0.000 0.991 45 Q CA -1.335 54.321 55.803 -0.246 0.000 0.783 45 Q CB 1.405 29.937 28.738 -0.343 0.000 1.470 45 Q HN 0.224 nan 8.270 nan 0.000 0.406 46 R N 0.599 120.858 120.500 -0.401 0.000 2.832 46 R HA 0.615 4.955 4.340 0.000 0.000 0.271 46 R C -1.143 174.833 176.300 -0.540 0.000 0.996 46 R CA -0.708 55.201 56.100 -0.319 0.000 0.977 46 R CB 1.379 31.605 30.300 -0.122 0.000 1.168 46 R HN 0.526 nan 8.270 nan 0.000 0.482 47 F N 0.193 120.149 119.950 0.011 0.000 2.532 47 F HA 0.417 4.944 4.527 0.000 0.000 0.321 47 F C 0.367 176.172 175.800 0.007 0.000 1.089 47 F CA -0.834 57.172 58.000 0.011 0.000 0.926 47 F CB 1.687 40.702 39.000 0.024 0.000 1.168 47 F HN 0.138 nan 8.300 nan 0.000 0.459 48 N N 3.269 122.072 118.700 0.172 0.000 2.461 48 N HA 0.326 5.066 4.740 0.000 0.000 0.284 48 N C -2.941 172.619 175.510 0.083 0.000 1.049 48 N CA -1.408 51.700 53.050 0.097 0.000 0.889 48 N CB 2.605 41.120 38.487 0.047 0.000 1.365 48 N HN 0.196 nan 8.380 nan 0.000 0.499 49 P HA 0.191 nan 4.420 nan 0.000 0.272 49 P C -2.038 175.313 177.300 0.085 0.000 1.223 49 P CA -0.908 62.221 63.100 0.049 0.000 0.784 49 P CB 0.751 32.458 31.700 0.012 0.000 0.923 50 P HA 0.015 nan 4.420 nan 0.000 0.241 50 P C 0.139 177.473 177.300 0.058 0.000 1.191 50 P CA 0.520 63.692 63.100 0.121 0.000 0.771 50 P CB -0.086 31.674 31.700 0.100 0.000 0.929 51 C N -0.914 118.392 119.300 0.011 0.000 2.712 51 C HA 0.832 5.292 4.460 0.000 0.000 0.308 51 C C -0.301 174.643 174.990 -0.076 0.000 1.201 51 C CA -1.150 57.851 59.018 -0.029 0.000 1.554 51 C CB 1.724 29.453 27.740 -0.020 0.000 2.117 51 C HN 0.083 nan 8.230 nan 0.000 0.480 52 V N 0.046 119.885 119.914 -0.125 0.000 3.040 52 V HA 0.800 4.920 4.120 0.000 0.000 0.312 52 V C -0.173 175.821 176.094 -0.166 0.000 1.115 52 V CA -0.322 61.861 62.300 -0.195 0.000 0.998 52 V CB 1.474 33.060 31.823 -0.394 0.000 1.042 52 V HN 0.963 nan 8.190 nan 0.000 0.433 53 T N 4.761 119.218 114.554 -0.161 0.000 2.743 53 T HA 0.678 5.028 4.350 0.000 0.000 0.293 53 T C -0.306 174.301 174.700 -0.155 0.000 0.945 53 T CA -0.049 61.974 62.100 -0.128 0.000 1.030 53 T CB 0.286 69.097 68.868 -0.095 0.000 0.912 53 T HN 0.576 nan 8.240 nan 0.000 0.483 54 L N 3.321 124.463 121.223 -0.135 0.000 2.362 54 L HA 0.544 4.884 4.340 0.000 0.000 0.271 54 L C 0.055 176.857 176.870 -0.112 0.000 1.002 54 L CA -1.272 53.487 54.840 -0.134 0.000 0.818 54 L CB 1.766 43.745 42.059 -0.133 0.000 1.298 54 L HN 0.340 nan 8.230 nan 0.000 0.420 55 M N 3.665 123.204 119.600 -0.102 0.000 2.194 55 M HA 0.312 4.792 4.480 0.000 0.000 0.347 55 M C -0.303 175.906 176.300 -0.152 0.000 1.439 55 M CA 0.459 55.710 55.300 -0.082 0.000 1.131 55 M CB 0.074 32.650 32.600 -0.041 0.000 1.733 55 M HN 0.457 nan 8.290 nan 0.000 0.467 56 R N 1.279 121.711 120.500 -0.113 0.000 2.725 56 R HA 0.428 4.768 4.340 0.000 0.000 0.277 56 R C -1.224 175.146 176.300 0.118 0.000 0.987 56 R CA -0.595 55.418 56.100 -0.145 0.000 0.901 56 R CB 2.105 32.306 30.300 -0.165 0.000 1.207 56 R HN 0.671 nan 8.270 nan 0.000 0.463 57 c N 1.494 120.340 118.600 0.410 0.000 2.633 57 c HA 0.528 5.098 4.570 0.000 0.000 0.415 57 c C 1.081 175.231 174.090 0.101 0.000 1.393 57 c CA 0.235 56.683 56.329 0.199 0.000 1.700 57 c CB -0.427 42.156 42.510 0.121 0.000 2.541 57 c HN 0.816 nan 8.230 nan 0.000 0.603 58 G N 1.395 110.226 108.800 0.051 0.000 2.677 58 G HA2 0.804 4.764 3.960 0.000 0.000 0.291 58 G HA3 0.804 4.764 3.960 0.000 0.000 0.291 58 G C -0.619 174.287 174.900 0.011 0.000 1.435 58 G CA 0.350 45.466 45.100 0.027 0.000 0.826 58 G HN 1.489 nan 8.290 nan 0.000 0.491 59 G N -1.860 106.943 108.800 0.004 0.000 2.315 59 G HA2 0.393 4.353 3.960 0.000 0.000 0.296 59 G HA3 0.393 4.353 3.960 0.000 0.000 0.296 59 G C -1.144 173.756 174.900 -0.001 0.000 1.289 59 G CA 0.014 45.111 45.100 -0.004 0.000 0.996 59 G HN 1.457 nan 8.290 nan 0.000 0.487 60 C N -0.171 119.126 119.300 -0.004 0.000 2.455 60 C HA 0.711 5.171 4.460 0.000 0.000 0.320 60 C C 0.844 175.835 174.990 0.001 0.000 1.226 60 C CA -0.370 58.648 59.018 0.001 0.000 1.569 60 C CB 0.239 27.981 27.740 0.003 0.000 2.200 60 C HN 0.888 nan 8.230 nan 0.000 0.491 61 c N 3.515 122.118 118.600 0.005 0.000 2.398 61 c HA 0.227 4.797 4.570 0.000 0.000 0.364 61 c C 1.715 175.813 174.090 0.014 0.000 1.219 61 c CA -0.527 55.806 56.329 0.006 0.000 2.312 61 c CB 0.615 43.128 42.510 0.004 0.000 2.428 61 c HN 0.946 nan 8.230 nan 0.000 0.564 62 N N 1.176 119.886 118.700 0.018 0.000 2.575 62 N HA -0.053 4.687 4.740 0.000 0.000 0.192 62 N C -0.330 175.194 175.510 0.024 0.000 1.200 62 N CA 0.697 53.764 53.050 0.028 0.000 0.897 62 N CB -0.033 38.475 38.487 0.035 0.000 0.990 62 N HN 0.755 nan 8.380 nan 0.000 0.449 63 D N 0.097 120.508 120.400 0.017 0.000 2.977 63 D HA 0.012 4.652 4.640 0.000 0.000 0.220 63 D C -0.007 176.300 176.300 0.011 0.000 1.267 63 D CA -0.388 53.620 54.000 0.014 0.000 0.884 63 D CB 2.011 42.818 40.800 0.012 0.000 1.667 63 D HN -0.017 nan 8.370 nan 0.000 0.536 64 E N 1.305 121.512 120.200 0.011 0.000 2.209 64 E HA -0.129 4.221 4.350 0.000 0.000 0.196 64 E C 0.552 177.156 176.600 0.006 0.000 0.993 64 E CA 0.987 57.393 56.400 0.009 0.000 0.819 64 E CB 0.329 30.034 29.700 0.008 0.000 0.745 64 E HN 0.264 nan 8.360 nan 0.000 0.477 65 S N -0.051 115.652 115.700 0.006 0.000 2.593 65 S HA 0.182 4.652 4.470 0.000 0.000 0.217 65 S C 0.463 175.064 174.600 0.002 0.000 0.966 65 S CA -0.029 58.173 58.200 0.004 0.000 0.914 65 S CB 0.213 63.415 63.200 0.004 0.000 0.776 65 S HN 0.127 nan 8.310 nan 0.000 0.523 66 L N 2.258 123.483 121.223 0.003 0.000 2.342 66 L HA 0.548 4.888 4.340 0.000 0.000 0.271 66 L C -0.187 176.684 176.870 0.000 0.000 1.008 66 L CA -0.679 54.161 54.840 0.001 0.000 0.818 66 L CB 1.750 43.811 42.059 0.002 0.000 1.296 66 L HN 0.210 nan 8.230 nan 0.000 0.427 67 E N 0.770 120.968 120.200 -0.003 0.000 2.288 67 E HA 0.365 4.715 4.350 0.000 0.000 0.268 67 E C -1.427 175.168 176.600 -0.008 0.000 0.885 67 E CA -0.893 55.505 56.400 -0.003 0.000 0.767 67 E CB 2.168 31.866 29.700 -0.004 0.000 1.220 67 E HN 0.462 nan 8.360 nan 0.000 0.427 68 c N 3.290 121.886 118.600 -0.005 0.000 2.281 68 c HA 0.588 5.158 4.570 0.000 0.000 0.336 68 c C -0.006 174.073 174.090 -0.018 0.000 1.217 68 c CA -0.058 56.265 56.329 -0.009 0.000 1.730 68 c CB -1.317 41.193 42.510 0.000 0.000 2.338 68 c HN 0.521 nan 8.230 nan 0.000 0.521 69 V N 4.657 124.545 119.914 -0.042 0.000 2.962 69 V HA 0.795 4.915 4.120 0.000 0.000 0.313 69 V C -2.704 173.304 176.094 -0.143 0.000 1.099 69 V CA -2.231 60.019 62.300 -0.083 0.000 0.971 69 V CB 1.893 33.675 31.823 -0.068 0.000 1.028 69 V HN 0.676 nan 8.190 nan 0.000 0.430 70 P HA 0.230 nan 4.420 nan 0.000 0.271 70 P C 0.380 177.569 177.300 -0.184 0.000 1.216 70 P CA 0.349 63.236 63.100 -0.354 0.000 0.771 70 P CB 1.227 32.458 31.700 -0.782 0.000 0.864 71 T N -1.305 113.178 114.554 -0.117 0.000 3.040 71 T HA 0.234 4.584 4.350 0.000 0.000 0.266 71 T C 0.182 174.853 174.700 -0.049 0.000 1.005 71 T CA -0.083 61.975 62.100 -0.070 0.000 0.906 71 T CB 0.245 69.085 68.868 -0.046 0.000 1.082 71 T HN 0.492 nan 8.240 nan 0.000 0.531 72 E N 0.344 120.514 120.200 -0.049 0.000 2.343 72 E HA 0.339 4.689 4.350 0.000 0.000 0.286 72 E C -1.597 175.013 176.600 0.016 0.000 0.915 72 E CA -0.436 55.957 56.400 -0.013 0.000 0.784 72 E CB 1.855 31.554 29.700 -0.001 0.000 1.251 72 E HN 0.426 nan 8.360 nan 0.000 0.407 73 E N 1.218 121.440 120.200 0.037 0.000 2.339 73 E HA 0.718 5.068 4.350 0.000 0.000 0.262 73 E C -1.436 175.205 176.600 0.068 0.000 0.934 73 E CA -1.168 55.288 56.400 0.093 0.000 0.802 73 E CB 3.003 32.767 29.700 0.107 0.000 1.275 73 E HN 0.165 nan 8.360 nan 0.000 0.427 74 V N 1.179 121.139 119.914 0.076 0.000 3.048 74 V HA 0.280 4.400 4.120 0.000 0.000 0.303 74 V C -1.815 174.313 176.094 0.057 0.000 1.214 74 V CA -0.807 61.525 62.300 0.053 0.000 0.984 74 V CB 2.367 34.216 31.823 0.043 0.000 1.054 74 V HN 0.638 nan 8.190 nan 0.000 0.430 75 N N 3.767 122.495 118.700 0.048 0.000 2.438 75 N HA 0.576 5.316 4.740 0.000 0.000 0.282 75 N C -0.665 174.886 175.510 0.068 0.000 1.037 75 N CA -0.166 52.917 53.050 0.055 0.000 0.942 75 N CB 2.008 40.516 38.487 0.034 0.000 1.136 75 N HN 0.708 nan 8.380 nan 0.000 0.481 76 V N -0.817 119.162 119.914 0.109 0.000 2.656 76 V HA 0.586 4.706 4.120 0.000 0.000 0.307 76 V C 0.061 176.269 176.094 0.190 0.000 1.051 76 V CA -0.707 61.663 62.300 0.118 0.000 0.893 76 V CB 1.639 33.517 31.823 0.092 0.000 0.999 76 V HN 0.481 nan 8.190 nan 0.000 0.426 77 T N 6.634 121.273 114.554 0.141 0.000 2.771 77 T HA 0.653 5.003 4.350 0.000 0.000 0.291 77 T C -0.211 174.591 174.700 0.169 0.000 0.954 77 T CA -0.125 62.070 62.100 0.159 0.000 1.045 77 T CB 0.802 69.722 68.868 0.086 0.000 0.917 77 T HN 0.742 nan 8.240 nan 0.000 0.484 78 M N 2.520 122.276 119.600 0.261 0.000 2.393 78 M HA 0.364 4.844 4.480 0.000 0.000 0.316 78 M C -0.024 176.362 176.300 0.142 0.000 1.087 78 M CA -0.717 54.675 55.300 0.153 0.000 0.937 78 M CB 2.391 35.011 32.600 0.035 0.000 1.668 78 M HN 0.529 nan 8.290 nan 0.000 0.438 79 E N 3.326 123.571 120.200 0.074 0.000 2.223 79 E HA 0.501 4.851 4.350 0.000 0.000 0.282 79 E C -1.558 175.078 176.600 0.060 0.000 1.046 79 E CA -0.137 56.301 56.400 0.064 0.000 0.857 79 E CB 0.826 30.551 29.700 0.041 0.000 1.055 79 E HN 0.543 nan 8.360 nan 0.000 0.409 80 L N 3.736 125.010 121.223 0.085 0.000 2.301 80 L HA 0.469 4.809 4.340 0.000 0.000 0.264 80 L C -0.787 176.135 176.870 0.088 0.000 1.016 80 L CA -1.394 53.505 54.840 0.097 0.000 0.821 80 L CB 1.372 43.533 42.059 0.170 0.000 1.346 80 L HN 0.492 nan 8.230 nan 0.000 0.429 81 L N 0.616 121.889 121.223 0.082 0.000 2.264 81 L HA 0.726 5.066 4.340 0.000 0.000 0.289 81 L C 0.025 176.927 176.870 0.054 0.000 1.044 81 L CA 0.600 55.471 54.840 0.052 0.000 0.807 81 L CB 0.769 42.846 42.059 0.030 0.000 1.192 81 L HN 0.634 nan 8.230 nan 0.000 0.425 82 G N 3.085 111.892 108.800 0.011 0.000 3.187 82 G HA2 0.751 4.711 3.960 0.000 0.000 0.175 82 G HA3 0.751 4.711 3.960 0.000 0.000 0.175 82 G C -1.464 173.374 174.900 -0.103 0.000 1.112 82 G CA -0.136 44.914 45.100 -0.084 0.000 0.821 82 G HN 0.856 nan 8.290 nan 0.000 0.636 83 A N -0.132 122.612 122.820 -0.126 0.000 2.324 83 A HA 0.761 5.081 4.320 0.000 0.000 0.330 83 A C 0.514 178.067 177.584 -0.052 0.000 1.165 83 A CA 0.384 52.364 52.037 -0.096 0.000 0.813 83 A CB 1.128 20.055 19.000 -0.123 0.000 1.197 83 A HN 1.639 nan 8.150 nan 0.000 0.484 84 S N 1.097 116.773 115.700 -0.039 0.000 2.694 84 S HA 0.528 4.999 4.470 0.000 0.000 0.278 84 S C 1.394 175.981 174.600 -0.023 0.000 1.152 84 S CA 0.037 58.223 58.200 -0.024 0.000 1.010 84 S CB 0.610 63.799 63.200 -0.019 0.000 1.104 84 S HN 1.448 nan 8.310 nan 0.000 0.547 85 G N 0.687 109.478 108.800 -0.015 0.000 2.475 85 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 85 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 85 G C 1.419 176.310 174.900 -0.015 0.000 1.125 85 G CA 1.125 46.217 45.100 -0.013 0.000 0.755 85 G HN 1.102 nan 8.290 nan 0.000 0.565 86 S N -0.804 114.886 115.700 -0.016 0.000 2.593 86 S HA 0.386 4.856 4.470 0.000 0.000 0.217 86 S C 1.808 176.394 174.600 -0.023 0.000 0.966 86 S CA 0.896 59.085 58.200 -0.017 0.000 0.914 86 S CB 0.080 63.271 63.200 -0.015 0.000 0.776 86 S HN 1.563 nan 8.310 nan 0.000 0.523 87 G N 0.709 109.491 108.800 -0.030 0.000 2.159 87 G HA2 -0.269 3.691 3.960 0.000 0.000 0.256 87 G HA3 -0.269 3.691 3.960 0.000 0.000 0.256 87 G C 0.248 175.122 174.900 -0.043 0.000 0.977 87 G CA 0.228 45.303 45.100 -0.041 0.000 0.652 87 G HN 0.622 nan 8.290 nan 0.000 0.531 88 S N 0.220 115.899 115.700 -0.034 0.000 2.617 88 S HA 0.367 4.837 4.470 0.000 0.000 0.259 88 S C 0.649 175.226 174.600 -0.039 0.000 1.301 88 S CA -0.526 57.654 58.200 -0.032 0.000 0.984 88 S CB 0.400 63.587 63.200 -0.023 0.000 0.954 88 S HN 0.426 nan 8.310 nan 0.000 0.572 89 N N 1.139 119.819 118.700 -0.034 0.000 2.497 89 N HA 0.409 5.149 4.740 0.000 0.000 0.268 89 N C -0.030 175.465 175.510 -0.024 0.000 1.171 89 N CA 0.256 53.286 53.050 -0.033 0.000 0.948 89 N CB 1.040 39.512 38.487 -0.025 0.000 1.069 89 N HN 0.739 nan 8.380 nan 0.000 0.460 90 G N 1.340 110.126 108.800 -0.023 0.000 2.703 90 G HA2 0.314 4.274 3.960 0.000 0.000 0.294 90 G HA3 0.314 4.274 3.960 0.000 0.000 0.294 90 G C -0.473 174.426 174.900 -0.002 0.000 1.451 90 G CA -0.670 44.423 45.100 -0.011 0.000 0.869 90 G HN 0.218 nan 8.290 nan 0.000 0.516 91 M N 0.650 120.254 119.600 0.007 0.000 2.248 91 M HA 0.296 4.776 4.480 0.000 0.000 0.337 91 M C 0.161 176.475 176.300 0.024 0.000 1.121 91 M CA 0.497 55.809 55.300 0.020 0.000 1.155 91 M CB 0.345 32.956 32.600 0.020 0.000 1.514 91 M HN 0.529 nan 8.290 nan 0.000 0.452 92 Q N 1.346 121.172 119.800 0.042 0.000 2.285 92 Q HA 0.431 4.771 4.340 0.000 0.000 0.269 92 Q C -1.106 174.924 176.000 0.050 0.000 1.030 92 Q CA -0.794 55.034 55.803 0.042 0.000 0.788 92 Q CB 2.326 31.099 28.738 0.058 0.000 1.266 92 Q HN 0.485 nan 8.270 nan 0.000 0.438 93 R N 2.007 122.529 120.500 0.036 0.000 2.267 93 R HA 0.459 4.799 4.340 0.000 0.000 0.319 93 R C -0.554 175.757 176.300 0.018 0.000 1.067 93 R CA 0.164 56.291 56.100 0.045 0.000 0.936 93 R CB 0.395 30.718 30.300 0.039 0.000 1.006 93 R HN 0.380 nan 8.270 nan 0.000 0.452 94 L N 0.498 121.737 121.223 0.026 0.000 2.323 94 L HA 0.547 4.887 4.340 0.000 0.000 0.265 94 L C -0.024 176.769 176.870 -0.128 0.000 1.012 94 L CA -0.979 53.775 54.840 -0.143 0.000 0.820 94 L CB 2.298 44.078 42.059 -0.464 0.000 1.334 94 L HN 0.510 nan 8.230 nan 0.000 0.427 95 S N 0.477 116.038 115.700 -0.231 0.000 2.509 95 S HA 0.787 5.257 4.470 0.000 0.000 0.297 95 S C -1.141 173.212 174.600 -0.411 0.000 1.118 95 S CA -0.334 57.784 58.200 -0.137 0.000 1.074 95 S CB 0.463 63.633 63.200 -0.051 0.000 1.038 95 S HN 0.304 nan 8.310 nan 0.000 0.498 96 F N 2.205 122.191 119.950 0.060 0.000 2.576 96 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 96 F C -0.266 175.526 175.800 -0.014 0.000 1.078 96 F CA -0.972 57.041 58.000 0.022 0.000 0.921 96 F CB 1.726 40.732 39.000 0.010 0.000 1.232 96 F HN 0.206 nan 8.300 nan 0.000 0.459 97 V N 2.762 122.751 119.914 0.125 0.000 2.432 97 V HA 0.294 4.414 4.120 0.000 0.000 0.271 97 V C -0.177 175.925 176.094 0.014 0.000 1.046 97 V CA -0.554 61.784 62.300 0.064 0.000 0.945 97 V CB 0.830 32.680 31.823 0.045 0.000 0.992 97 V HN 0.614 nan 8.190 nan 0.000 0.471 98 E N 3.076 123.288 120.200 0.021 0.000 2.207 98 E HA 0.453 4.803 4.350 0.000 0.000 0.270 98 E C -0.905 175.729 176.600 0.057 0.000 0.927 98 E CA -0.711 55.663 56.400 -0.043 0.000 0.799 98 E CB 2.111 31.809 29.700 -0.003 0.000 1.172 98 E HN 0.727 nan 8.360 nan 0.000 0.404 99 H N 1.068 120.144 119.070 0.009 0.000 2.527 99 H HA 0.235 4.791 4.556 -0.000 0.000 0.321 99 H C 0.719 176.047 175.328 0.000 0.000 1.087 99 H CA -0.371 55.679 56.048 0.003 0.000 1.337 99 H CB 1.717 31.479 29.762 -0.000 0.000 1.440 99 H HN 0.242 nan 8.280 nan 0.000 0.490 100 K N 1.694 122.169 120.400 0.124 0.000 2.370 100 K HA 0.158 4.478 4.320 0.000 0.000 0.194 100 K C 0.118 176.741 176.600 0.039 0.000 1.070 100 K CA 0.485 56.809 56.287 0.062 0.000 0.998 100 K CB 0.728 33.253 32.500 0.042 0.000 0.911 100 K HN 0.463 nan 8.250 nan 0.000 0.533 101 K N 0.049 120.467 120.400 0.029 0.000 2.532 101 K HA 0.375 4.695 4.320 0.000 0.000 0.265 101 K C -1.570 175.019 176.600 -0.019 0.000 0.948 101 K CA -0.685 55.604 56.287 0.004 0.000 0.842 101 K CB 2.467 34.964 32.500 -0.005 0.000 1.392 101 K HN -0.030 nan 8.250 nan 0.000 0.436 102 c N 0.272 118.860 118.600 -0.021 0.000 3.171 102 c HA 0.633 5.203 4.570 0.000 0.000 0.308 102 c C -1.213 172.860 174.090 -0.029 0.000 1.334 102 c CA -0.767 55.541 56.329 -0.036 0.000 1.473 102 c CB 1.973 44.474 42.510 -0.015 0.000 1.866 102 c HN 0.866 nan 8.230 nan 0.000 0.465 103 D N -0.871 119.509 120.400 -0.034 0.000 2.655 103 D HA 0.401 5.041 4.640 0.000 0.000 0.229 103 D C -1.396 174.891 176.300 -0.021 0.000 1.229 103 D CA -0.234 53.752 54.000 -0.024 0.000 0.807 103 D CB 1.647 42.432 40.800 -0.025 0.000 1.514 103 D HN 0.660 nan 8.370 nan 0.000 0.444 104 c N 3.448 122.039 118.600 -0.014 0.000 2.289 104 c HA 0.550 5.120 4.570 0.000 0.000 0.340 104 c C -0.038 174.046 174.090 -0.010 0.000 1.152 104 c CA -0.585 55.738 56.329 -0.010 0.000 1.650 104 c CB -1.368 41.139 42.510 -0.005 0.000 2.203 104 c HN 0.158 nan 8.230 nan 0.000 0.511 105 R N 3.452 123.945 120.500 -0.012 0.000 2.711 105 R HA 0.515 4.855 4.340 0.000 0.000 0.284 105 R C -2.780 173.515 176.300 -0.009 0.000 0.968 105 R CA -2.290 53.802 56.100 -0.012 0.000 0.924 105 R CB 1.023 31.312 30.300 -0.018 0.000 1.162 105 R HN 0.301 nan 8.270 nan 0.000 0.465 106 P HA 0.145 nan 4.420 nan 0.000 0.270 106 P C 0.018 177.315 177.300 -0.006 0.000 1.223 106 P CA -0.169 62.928 63.100 -0.005 0.000 0.785 106 P CB 0.691 32.389 31.700 -0.004 0.000 0.923 107 R N 0.000 120.498 120.500 -0.004 0.000 2.786 107 R HA 0.000 4.340 4.340 0.000 0.000 0.208 107 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 107 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 107 R HN 0.000 nan 8.270 nan 0.000 0.535