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 1ykb_1_D DATA FIRST_RESID 38 DATA SEQUENCE SHcRLDKSNF QQPYITNRTF MLAKEASLAD NNTDVRLIGE KLFHGVSMSE DATA SEQUENCE RcYLMKQVLN FTLEEVLFPQ SDRFQPYMQE VVPFLARLSN RLSTcHIEGD DATA SEQUENCE DLHIQRNVQK LKDTVKKLGE SGEIKAIGEL DLLFMSLRNA cI 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 38 S HA 0.000 nan 4.470 nan 0.000 0.327 38 S C 0.000 174.707 174.600 0.179 0.000 1.055 38 S CA 0.000 58.314 58.200 0.190 0.000 1.107 38 S CB 0.000 63.317 63.200 0.195 0.000 0.593 39 H N -0.383 118.703 119.070 0.028 0.000 2.483 39 H HA 0.648 5.204 4.556 0.000 0.000 0.338 39 H C -0.627 174.710 175.328 0.015 0.000 1.152 39 H CA -0.765 55.297 56.048 0.024 0.000 1.264 39 H CB 0.507 30.283 29.762 0.023 0.000 1.510 39 H HN 0.234 nan 8.280 nan 0.000 0.530 40 c N 4.453 123.028 118.600 -0.041 0.000 2.225 40 c HA 0.604 5.174 4.570 0.000 0.000 0.323 40 c C 0.494 174.549 174.090 -0.059 0.000 1.164 40 c CA -0.546 55.732 56.329 -0.084 0.000 1.565 40 c CB -1.357 41.169 42.510 0.026 0.000 2.124 40 c HN 0.804 nan 8.230 nan 0.000 0.461 41 R N 3.190 123.605 120.500 -0.142 0.000 2.629 41 R HA 0.755 5.095 4.340 0.000 0.000 0.266 41 R C -2.271 174.015 176.300 -0.022 0.000 1.051 41 R CA -0.631 55.455 56.100 -0.024 0.000 0.895 41 R CB 1.191 31.549 30.300 0.097 0.000 1.246 41 R HN 0.714 nan 8.270 nan 0.000 0.459 42 L N 2.268 123.524 121.223 0.055 0.000 2.431 42 L HA 0.362 4.702 4.340 0.000 0.000 0.266 42 L C -0.642 176.301 176.870 0.122 0.000 0.978 42 L CA -0.965 53.922 54.840 0.078 0.000 0.822 42 L CB 2.170 44.328 42.059 0.164 0.000 1.310 42 L HN 0.679 nan 8.230 nan 0.000 0.409 43 D N 2.341 122.785 120.400 0.073 0.000 2.382 43 D HA -0.003 4.637 4.640 0.000 0.000 0.245 43 D C 0.704 177.082 176.300 0.129 0.000 1.120 43 D CA 0.001 54.051 54.000 0.083 0.000 0.890 43 D CB 1.623 42.450 40.800 0.045 0.000 1.201 43 D HN 0.514 nan 8.370 nan 0.000 0.433 44 K N 1.475 121.973 120.400 0.164 0.000 2.211 44 K HA -0.169 4.151 4.320 0.000 0.000 0.204 44 K C 1.886 178.597 176.600 0.184 0.000 1.047 44 K CA 1.403 57.836 56.287 0.243 0.000 0.935 44 K CB 0.050 32.644 32.500 0.156 0.000 0.728 44 K HN 0.447 nan 8.250 nan 0.000 0.452 45 S N 0.685 116.436 115.700 0.085 0.000 2.419 45 S HA -0.150 4.320 4.470 0.000 0.000 0.235 45 S C 1.529 176.128 174.600 -0.002 0.000 1.019 45 S CA 1.175 59.405 58.200 0.050 0.000 0.982 45 S CB -0.426 62.794 63.200 0.034 0.000 0.789 45 S HN 0.347 nan 8.310 nan 0.000 0.490 46 N N 1.137 119.757 118.700 -0.133 0.000 2.289 46 N HA -0.012 4.728 4.740 0.000 0.000 0.184 46 N C 0.263 175.507 175.510 -0.443 0.000 1.016 46 N CA 1.137 53.976 53.050 -0.352 0.000 0.872 46 N CB -0.305 37.721 38.487 -0.768 0.000 0.973 46 N HN 0.573 nan 8.380 nan 0.000 0.433 47 F N 0.109 120.122 119.950 0.104 0.000 2.668 47 F HA 0.301 4.828 4.527 -0.000 0.000 0.301 47 F C 1.062 176.995 175.800 0.222 0.000 1.106 47 F CA -0.189 57.880 58.000 0.116 0.000 1.289 47 F CB 0.410 39.324 39.000 -0.142 0.000 1.006 47 F HN -0.158 nan 8.300 nan 0.000 0.535 48 Q N -0.064 119.880 119.800 0.241 0.000 2.135 48 Q HA 0.185 4.525 4.340 0.000 0.000 0.231 48 Q C -0.203 175.860 176.000 0.106 0.000 0.817 48 Q CA -0.179 55.728 55.803 0.173 0.000 1.073 48 Q CB 0.750 29.565 28.738 0.129 0.000 1.176 48 Q HN 0.089 nan 8.270 nan 0.000 0.478 49 Q N 1.343 121.200 119.800 0.096 0.000 2.340 49 Q HA 0.176 4.516 4.340 0.000 0.000 0.259 49 Q C -1.710 174.301 176.000 0.018 0.000 0.964 49 Q CA -2.334 53.497 55.803 0.048 0.000 0.900 49 Q CB 1.162 29.919 28.738 0.032 0.000 1.228 49 Q HN 0.051 nan 8.270 nan 0.000 0.449 50 P HA -0.248 nan 4.420 nan 0.000 0.216 50 P C 1.047 178.318 177.300 -0.049 0.000 1.153 50 P CA 1.370 64.452 63.100 -0.029 0.000 0.858 50 P CB 0.146 31.843 31.700 -0.006 0.000 0.789 51 Y N 0.650 120.907 120.300 -0.072 0.000 2.070 51 Y HA -0.184 4.366 4.550 -0.000 0.000 0.279 51 Y C 2.490 178.328 175.900 -0.104 0.000 1.134 51 Y CA 1.484 59.542 58.100 -0.070 0.000 1.113 51 Y CB -1.145 37.286 38.460 -0.048 0.000 0.981 51 Y HN -0.248 nan 8.280 nan 0.000 0.487 52 I N -0.200 120.293 120.570 -0.129 0.000 2.454 52 I HA -0.243 3.927 4.170 0.000 0.000 0.254 52 I C 2.104 178.005 176.117 -0.359 0.000 1.156 52 I CA 1.827 62.941 61.300 -0.311 0.000 1.433 52 I CB -0.634 37.098 38.000 -0.446 0.000 1.082 52 I HN 0.315 nan 8.210 nan 0.000 0.432 53 T N 0.316 114.705 114.554 -0.276 0.000 2.737 53 T HA -0.157 4.193 4.350 0.000 0.000 0.265 53 T C 1.789 176.279 174.700 -0.350 0.000 1.038 53 T CA 1.560 63.459 62.100 -0.335 0.000 1.144 53 T CB -0.433 68.252 68.868 -0.306 0.000 0.866 53 T HN 0.385 nan 8.240 nan 0.000 0.434 54 N N 1.408 119.900 118.700 -0.346 0.000 2.069 54 N HA -0.150 4.590 4.740 0.000 0.000 0.191 54 N C 1.940 177.284 175.510 -0.276 0.000 1.031 54 N CA 1.360 54.221 53.050 -0.314 0.000 0.852 54 N CB -0.163 38.147 38.487 -0.296 0.000 1.018 54 N HN 0.073 nan 8.380 nan 0.000 0.423 55 R N -0.063 120.228 120.500 -0.349 0.000 2.083 55 R HA -0.039 4.301 4.340 0.000 0.000 0.237 55 R C 2.196 178.379 176.300 -0.195 0.000 1.137 55 R CA 1.715 57.662 56.100 -0.255 0.000 0.951 55 R CB -1.559 28.594 30.300 -0.245 0.000 0.851 55 R HN 0.384 nan 8.270 nan 0.000 0.434 56 T N 1.136 115.605 114.554 -0.142 0.000 2.720 56 T HA -0.113 4.237 4.350 0.000 0.000 0.268 56 T C 1.709 176.325 174.700 -0.139 0.000 1.037 56 T CA 1.325 63.377 62.100 -0.080 0.000 1.144 56 T CB -0.285 68.580 68.868 -0.004 0.000 0.864 56 T HN 0.063 nan 8.240 nan 0.000 0.444 57 F N 0.531 120.274 119.950 -0.346 0.000 2.206 57 F HA 0.116 4.643 4.527 0.000 0.000 0.298 57 F C 2.305 177.901 175.800 -0.339 0.000 1.090 57 F CA 0.592 58.403 58.000 -0.315 0.000 1.323 57 F CB -0.530 38.285 39.000 -0.308 0.000 1.028 57 F HN 0.051 nan 8.300 nan 0.000 0.492 58 M N -0.380 119.067 119.600 -0.255 0.000 2.229 58 M HA -0.116 4.364 4.480 0.000 0.000 0.264 58 M C 2.007 177.881 176.300 -0.711 0.000 1.063 58 M CA 1.303 56.299 55.300 -0.506 0.000 1.114 58 M CB -0.736 31.433 32.600 -0.719 0.000 1.387 58 M HN 0.171 nan 8.290 nan 0.000 0.420 59 L N -0.011 120.827 121.223 -0.642 0.000 2.093 59 L HA 0.015 4.355 4.340 0.000 0.000 0.208 59 L C 2.225 178.850 176.870 -0.408 0.000 1.085 59 L CA 2.043 56.606 54.840 -0.461 0.000 0.755 59 L CB -1.088 40.853 42.059 -0.196 0.000 0.904 59 L HN 0.287 nan 8.230 nan 0.000 0.435 60 A N -0.771 121.839 122.820 -0.350 0.000 1.930 60 A HA -0.209 4.111 4.320 0.000 0.000 0.217 60 A C 2.320 179.731 177.584 -0.287 0.000 1.175 60 A CA 1.743 53.586 52.037 -0.323 0.000 0.627 60 A CB -0.531 18.264 19.000 -0.341 0.000 0.815 60 A HN 0.379 nan 8.150 nan 0.000 0.443 61 K N 0.225 120.471 120.400 -0.256 0.000 2.026 61 K HA -0.144 4.176 4.320 0.000 0.000 0.208 61 K C 1.908 178.409 176.600 -0.165 0.000 1.048 61 K CA 1.925 58.106 56.287 -0.178 0.000 0.929 61 K CB -0.373 32.040 32.500 -0.145 0.000 0.713 61 K HN 0.430 nan 8.250 nan 0.000 0.439 62 E N -0.133 119.944 120.200 -0.206 0.000 2.033 62 E HA -0.148 4.202 4.350 0.000 0.000 0.199 62 E C 1.736 178.224 176.600 -0.186 0.000 1.011 62 E CA 1.929 58.272 56.400 -0.096 0.000 0.815 62 E CB -0.515 29.190 29.700 0.010 0.000 0.755 62 E HN 0.342 nan 8.360 nan 0.000 0.451 63 A N -0.003 122.436 122.820 -0.634 0.000 1.972 63 A HA -0.177 4.143 4.320 0.000 0.000 0.219 63 A C 2.314 179.783 177.584 -0.193 0.000 1.169 63 A CA 2.133 53.740 52.037 -0.716 0.000 0.635 63 A CB -0.822 17.600 19.000 -0.963 0.000 0.810 63 A HN 0.415 nan 8.150 nan 0.000 0.446 64 S N -0.152 115.447 115.700 -0.168 0.000 2.428 64 S HA 0.038 4.508 4.470 0.000 0.000 0.230 64 S C 1.560 176.144 174.600 -0.026 0.000 1.014 64 S CA 0.957 59.107 58.200 -0.082 0.000 0.957 64 S CB -0.623 62.520 63.200 -0.095 0.000 0.784 64 S HN 0.430 nan 8.310 nan 0.000 0.499 65 L N 0.842 122.058 121.223 -0.011 0.000 2.633 65 L HA 0.187 4.527 4.340 0.000 0.000 0.235 65 L C 1.922 178.827 176.870 0.059 0.000 1.163 65 L CA 0.683 55.538 54.840 0.025 0.000 0.859 65 L CB -0.383 41.698 42.059 0.037 0.000 0.973 65 L HN 0.547 nan 8.230 nan 0.000 0.451 66 A N -1.733 121.135 122.820 0.079 0.000 2.603 66 A HA 0.129 4.450 4.320 0.000 0.000 0.277 66 A C -0.116 177.518 177.584 0.084 0.000 1.158 66 A CA -0.325 51.779 52.037 0.111 0.000 0.962 66 A CB 0.126 19.257 19.000 0.217 0.000 1.189 66 A HN 0.197 nan 8.150 nan 0.000 0.552 67 D N -0.340 120.089 120.400 0.048 0.000 2.233 67 D HA 0.344 4.984 4.640 0.000 0.000 0.240 67 D C 0.661 176.975 176.300 0.023 0.000 1.074 67 D CA -0.306 53.715 54.000 0.034 0.000 0.838 67 D CB 0.837 41.644 40.800 0.012 0.000 1.124 67 D HN 0.060 nan 8.370 nan 0.000 0.475 68 N N 2.706 121.420 118.700 0.023 0.000 2.278 68 N HA -0.032 4.708 4.740 0.000 0.000 0.181 68 N C -0.277 175.239 175.510 0.011 0.000 1.023 68 N CA 0.423 53.483 53.050 0.017 0.000 0.862 68 N CB -0.222 38.275 38.487 0.018 0.000 1.003 68 N HN 0.525 nan 8.380 nan 0.000 0.431 69 N N 1.418 120.125 118.700 0.011 0.000 2.434 69 N HA 0.020 4.760 4.740 0.000 0.000 0.273 69 N C 0.396 175.908 175.510 0.002 0.000 1.210 69 N CA -0.025 53.028 53.050 0.006 0.000 0.992 69 N CB 0.397 38.889 38.487 0.007 0.000 1.355 69 N HN 0.253 nan 8.380 nan 0.000 0.495 70 T N -2.308 112.246 114.554 -0.000 0.000 3.145 70 T HA 0.041 4.391 4.350 0.000 0.000 0.255 70 T C 0.228 174.925 174.700 -0.005 0.000 1.039 70 T CA -0.419 61.678 62.100 -0.004 0.000 0.928 70 T CB -0.188 68.678 68.868 -0.004 0.000 1.029 70 T HN 0.387 nan 8.240 nan 0.000 0.554 71 D N 0.796 121.193 120.400 -0.004 0.000 2.615 71 D HA 0.394 5.034 4.640 0.000 0.000 0.236 71 D C -0.226 176.069 176.300 -0.007 0.000 1.233 71 D CA -0.527 53.470 54.000 -0.005 0.000 0.829 71 D CB 0.271 41.069 40.800 -0.004 0.000 1.024 71 D HN 0.334 nan 8.370 nan 0.000 0.490 72 V N -0.532 119.377 119.914 -0.008 0.000 2.852 72 V HA 0.483 4.603 4.120 0.000 0.000 0.300 72 V C -1.051 175.036 176.094 -0.012 0.000 1.205 72 V CA -1.021 61.273 62.300 -0.011 0.000 0.940 72 V CB 2.090 33.908 31.823 -0.009 0.000 1.047 72 V HN 0.006 nan 8.190 nan 0.000 0.429 73 R N 2.753 123.245 120.500 -0.014 0.000 2.388 73 R HA 0.679 5.019 4.340 0.000 0.000 0.314 73 R C 0.384 176.674 176.300 -0.016 0.000 0.959 73 R CA -0.573 55.520 56.100 -0.012 0.000 0.851 73 R CB 1.094 31.390 30.300 -0.006 0.000 1.168 73 R HN 0.762 nan 8.270 nan 0.000 0.472 74 L N 3.322 124.535 121.223 -0.017 0.000 2.005 74 L HA 0.069 4.409 4.340 0.000 0.000 0.207 74 L C 0.629 177.477 176.870 -0.036 0.000 1.072 74 L CA 1.178 56.001 54.840 -0.028 0.000 0.744 74 L CB -0.116 41.935 42.059 -0.015 0.000 0.895 74 L HN 0.542 nan 8.230 nan 0.000 0.433 75 I N 0.531 121.097 120.570 -0.006 0.000 2.287 75 I HA 0.320 4.490 4.170 0.000 0.000 0.290 75 I C 0.414 176.586 176.117 0.092 0.000 1.069 75 I CA -0.203 61.115 61.300 0.030 0.000 1.237 75 I CB 0.659 38.701 38.000 0.071 0.000 1.418 75 I HN 0.076 nan 8.210 nan 0.000 0.481 76 G N 4.111 112.971 108.800 0.099 0.000 2.846 76 G HA2 0.122 4.082 3.960 0.000 0.000 0.299 76 G HA3 0.122 4.082 3.960 0.000 0.000 0.299 76 G C 0.431 175.451 174.900 0.199 0.000 1.242 76 G CA -0.193 44.984 45.100 0.129 0.000 0.800 76 G HN 0.404 nan 8.290 nan 0.000 0.538 77 E N 0.358 120.630 120.200 0.122 0.000 2.070 77 E HA -0.181 4.169 4.350 0.000 0.000 0.197 77 E C 1.982 178.635 176.600 0.088 0.000 1.004 77 E CA 1.571 58.041 56.400 0.117 0.000 0.805 77 E CB -0.235 29.476 29.700 0.019 0.000 0.744 77 E HN 0.512 nan 8.360 nan 0.000 0.451 78 K N 0.148 120.543 120.400 -0.007 0.000 2.147 78 K HA -0.151 4.169 4.320 0.000 0.000 0.205 78 K C 2.299 178.885 176.600 -0.023 0.000 1.049 78 K CA 1.051 57.312 56.287 -0.043 0.000 0.936 78 K CB -0.216 32.242 32.500 -0.070 0.000 0.722 78 K HN 0.112 nan 8.250 nan 0.000 0.446 79 L N 0.084 121.254 121.223 -0.089 0.000 2.093 79 L HA -0.081 4.259 4.340 0.000 0.000 0.208 79 L C 1.514 178.151 176.870 -0.388 0.000 1.085 79 L CA 1.713 56.372 54.840 -0.303 0.000 0.755 79 L CB -0.179 41.585 42.059 -0.491 0.000 0.904 79 L HN 0.016 nan 8.230 nan 0.000 0.435 80 F N -2.212 117.758 119.950 0.033 0.000 2.776 80 F HA 0.175 4.702 4.527 0.000 0.000 0.300 80 F C 0.827 176.702 175.800 0.124 0.000 1.116 80 F CA -0.421 57.613 58.000 0.055 0.000 1.375 80 F CB -0.751 38.275 39.000 0.043 0.000 1.109 80 F HN -0.001 nan 8.300 nan 0.000 0.585 81 H N 0.690 119.856 119.070 0.160 0.000 3.125 81 H HA 0.304 4.860 4.556 0.000 0.000 0.310 81 H C 1.273 176.748 175.328 0.245 0.000 0.980 81 H CA 0.578 56.721 56.048 0.159 0.000 1.422 81 H CB 0.145 29.979 29.762 0.120 0.000 1.432 81 H HN 0.415 nan 8.280 nan 0.000 0.577 82 G N 3.278 112.079 108.800 0.001 0.000 2.143 82 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 82 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 82 G C -0.418 174.590 174.900 0.181 0.000 0.991 82 G CA 0.363 45.488 45.100 0.041 0.000 0.689 82 G HN 0.640 nan 8.290 nan 0.000 0.522 83 V N 1.556 121.572 119.914 0.169 0.000 2.409 83 V HA 0.667 4.787 4.120 0.000 0.000 0.291 83 V C 0.930 177.098 176.094 0.123 0.000 1.020 83 V CA -0.372 62.025 62.300 0.163 0.000 0.848 83 V CB 1.474 33.401 31.823 0.174 0.000 0.990 83 V HN 0.918 nan 8.190 nan 0.000 0.430 84 S N 5.837 121.590 115.700 0.088 0.000 2.584 84 S HA 0.198 4.668 4.470 0.000 0.000 0.270 84 S C 1.315 175.957 174.600 0.070 0.000 1.346 84 S CA -0.498 57.739 58.200 0.061 0.000 1.018 84 S CB 0.633 63.857 63.200 0.040 0.000 0.899 84 S HN 0.538 nan 8.310 nan 0.000 0.542 85 M N 2.182 121.810 119.600 0.046 0.000 2.106 85 M HA -0.119 4.361 4.480 0.000 0.000 0.259 85 M C 2.485 178.814 176.300 0.048 0.000 1.068 85 M CA 2.235 57.558 55.300 0.038 0.000 1.100 85 M CB -2.268 30.341 32.600 0.015 0.000 1.351 85 M HN 1.006 nan 8.290 nan 0.000 0.404 86 S N -0.484 115.243 115.700 0.045 0.000 2.507 86 S HA -0.096 4.374 4.470 0.000 0.000 0.235 86 S C 1.308 175.948 174.600 0.066 0.000 0.988 86 S CA 0.931 59.160 58.200 0.048 0.000 0.944 86 S CB -0.429 62.792 63.200 0.035 0.000 0.762 86 S HN 0.629 nan 8.310 nan 0.000 0.526 87 E N 0.312 120.562 120.200 0.084 0.000 2.498 87 E HA 0.214 4.564 4.350 0.000 0.000 0.203 87 E C 1.863 178.563 176.600 0.167 0.000 1.013 87 E CA -0.364 56.105 56.400 0.116 0.000 0.927 87 E CB 0.202 29.959 29.700 0.094 0.000 1.012 87 E HN 0.439 nan 8.360 nan 0.000 0.482 88 R N 0.495 121.085 120.500 0.151 0.000 2.096 88 R HA -0.110 4.230 4.340 0.000 0.000 0.235 88 R C 2.358 178.752 176.300 0.156 0.000 1.127 88 R CA 1.190 57.405 56.100 0.191 0.000 0.968 88 R CB -0.703 29.707 30.300 0.184 0.000 0.861 88 R HN 0.233 nan 8.270 nan 0.000 0.440 89 c N 0.502 119.172 118.600 0.117 0.000 2.429 89 c HA -0.147 4.423 4.570 0.000 0.000 0.277 89 c C 2.578 176.716 174.090 0.079 0.000 1.262 89 c CA 0.430 56.806 56.329 0.079 0.000 1.733 89 c CB -1.115 41.429 42.510 0.057 0.000 2.010 89 c HN 0.538 nan 8.230 nan 0.000 0.483 90 Y N 1.234 121.541 120.300 0.011 0.000 2.165 90 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 90 Y C 2.158 178.056 175.900 -0.003 0.000 1.155 90 Y CA 2.142 60.242 58.100 -0.000 0.000 1.164 90 Y CB -0.649 37.819 38.460 0.014 0.000 0.978 90 Y HN 0.360 nan 8.280 nan 0.000 0.513 91 L N -0.378 120.876 121.223 0.053 0.000 2.042 91 L HA -0.233 4.107 4.340 0.000 0.000 0.210 91 L C 2.018 178.805 176.870 -0.138 0.000 1.076 91 L CA 1.897 56.699 54.840 -0.062 0.000 0.749 91 L CB -0.663 41.391 42.059 -0.008 0.000 0.893 91 L HN 0.223 nan 8.230 nan 0.000 0.432 92 M N -0.359 119.207 119.600 -0.058 0.000 2.229 92 M HA -0.175 4.305 4.480 0.000 0.000 0.264 92 M C 2.201 178.442 176.300 -0.099 0.000 1.063 92 M CA 1.372 56.644 55.300 -0.047 0.000 1.114 92 M CB -1.199 31.417 32.600 0.027 0.000 1.387 92 M HN 0.389 nan 8.290 nan 0.000 0.420 93 K N 0.202 120.506 120.400 -0.160 0.000 2.063 93 K HA -0.205 4.115 4.320 0.000 0.000 0.208 93 K C 1.874 178.351 176.600 -0.206 0.000 1.048 93 K CA 1.269 57.439 56.287 -0.195 0.000 0.928 93 K CB 0.152 32.483 32.500 -0.283 0.000 0.713 93 K HN 0.289 nan 8.250 nan 0.000 0.442 94 Q N 0.441 120.071 119.800 -0.284 0.000 2.020 94 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 94 Q C 2.355 178.305 176.000 -0.083 0.000 0.982 94 Q CA 1.371 57.054 55.803 -0.201 0.000 0.838 94 Q CB -0.650 27.946 28.738 -0.236 0.000 0.899 94 Q HN 0.203 nan 8.270 nan 0.000 0.423 95 V N 1.553 121.413 119.914 -0.091 0.000 2.392 95 V HA -0.236 3.884 4.120 0.000 0.000 0.249 95 V C 2.361 178.472 176.094 0.029 0.000 1.059 95 V CA 1.565 63.852 62.300 -0.021 0.000 1.051 95 V CB -0.747 31.036 31.823 -0.066 0.000 0.658 95 V HN 0.215 nan 8.190 nan 0.000 0.455 96 L N 0.948 122.155 121.223 -0.026 0.000 2.056 96 L HA -0.133 4.207 4.340 0.000 0.000 0.207 96 L C 2.262 179.094 176.870 -0.063 0.000 1.078 96 L CA 2.067 56.881 54.840 -0.044 0.000 0.749 96 L CB -1.161 40.862 42.059 -0.060 0.000 0.901 96 L HN 0.372 nan 8.230 nan 0.000 0.433 97 N N -0.505 118.169 118.700 -0.043 0.000 2.069 97 N HA -0.295 4.445 4.740 0.000 0.000 0.191 97 N C 2.075 177.574 175.510 -0.019 0.000 1.031 97 N CA 1.962 54.993 53.050 -0.033 0.000 0.852 97 N CB -0.405 38.075 38.487 -0.011 0.000 1.018 97 N HN 0.463 nan 8.380 nan 0.000 0.423 98 F N 1.838 121.731 119.950 -0.095 0.000 2.102 98 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 98 F C 2.377 178.114 175.800 -0.105 0.000 1.105 98 F CA 1.648 59.599 58.000 -0.082 0.000 1.239 98 F CB -0.849 38.104 39.000 -0.078 0.000 0.991 98 F HN -0.022 nan 8.300 nan 0.000 0.474 99 T N 1.446 115.907 114.554 -0.155 0.000 2.788 99 T HA -0.161 4.189 4.350 0.000 0.000 0.268 99 T C 2.150 176.618 174.700 -0.386 0.000 1.044 99 T CA 1.677 63.625 62.100 -0.253 0.000 1.139 99 T CB -0.437 68.379 68.868 -0.086 0.000 0.867 99 T HN 0.232 nan 8.240 nan 0.000 0.454 100 L N 0.478 121.444 121.223 -0.429 0.000 2.007 100 L HA -0.046 4.294 4.340 0.000 0.000 0.205 100 L C 2.962 179.268 176.870 -0.939 0.000 1.073 100 L CA 1.118 55.473 54.840 -0.808 0.000 0.744 100 L CB -0.405 41.180 42.059 -0.790 0.000 0.898 100 L HN 0.107 nan 8.230 nan 0.000 0.435 101 E N 0.269 120.194 120.200 -0.459 0.000 2.023 101 E HA -0.213 4.137 4.350 0.000 0.000 0.196 101 E C 1.922 178.432 176.600 -0.150 0.000 1.003 101 E CA 1.380 57.724 56.400 -0.093 0.000 0.809 101 E CB -0.185 29.501 29.700 -0.023 0.000 0.755 101 E HN 0.450 nan 8.360 nan 0.000 0.449 102 E N -0.138 119.807 120.200 -0.427 0.000 2.474 102 E HA 0.051 4.401 4.350 0.000 0.000 0.195 102 E C 1.767 178.128 176.600 -0.400 0.000 1.039 102 E CA 0.113 56.248 56.400 -0.441 0.000 0.881 102 E CB 0.836 30.107 29.700 -0.714 0.000 0.970 102 E HN 0.086 nan 8.360 nan 0.000 0.486 103 V N -0.189 119.484 119.914 -0.403 0.000 3.054 103 V HA 0.045 4.165 4.120 0.000 0.000 0.227 103 V C 2.098 178.107 176.094 -0.142 0.000 1.252 103 V CA 0.125 62.280 62.300 -0.242 0.000 1.279 103 V CB -0.143 31.535 31.823 -0.242 0.000 1.118 103 V HN 0.052 nan 8.190 nan 0.000 0.504 104 L N -0.774 120.320 121.223 -0.215 0.000 2.068 104 L HA -0.021 4.319 4.340 0.000 0.000 0.204 104 L C 2.505 179.370 176.870 -0.009 0.000 1.076 104 L CA 1.574 56.333 54.840 -0.134 0.000 0.753 104 L CB -0.534 41.395 42.059 -0.218 0.000 0.910 104 L HN 0.248 nan 8.230 nan 0.000 0.439 105 F N 0.305 120.237 119.950 -0.030 0.000 2.126 105 F HA -0.100 4.427 4.527 0.000 0.000 0.299 105 F C -0.053 175.737 175.800 -0.018 0.000 1.096 105 F CA 0.802 58.790 58.000 -0.020 0.000 1.255 105 F CB -2.485 36.496 39.000 -0.032 0.000 0.997 105 F HN 0.114 nan 8.300 nan 0.000 0.479 106 P HA -0.103 nan 4.420 nan 0.000 0.221 106 P C 1.035 178.370 177.300 0.058 0.000 1.150 106 P CA 1.153 64.300 63.100 0.079 0.000 0.800 106 P CB 0.007 31.727 31.700 0.034 0.000 0.787 107 Q N -0.844 118.995 119.800 0.065 0.000 2.204 107 Q HA 0.124 4.464 4.340 0.000 0.000 0.209 107 Q C 1.549 177.598 176.000 0.082 0.000 0.861 107 Q CA 0.269 56.111 55.803 0.064 0.000 0.971 107 Q CB -0.272 28.520 28.738 0.089 0.000 1.095 107 Q HN 0.325 nan 8.270 nan 0.000 0.486 108 S N 0.892 116.650 115.700 0.096 0.000 2.462 108 S HA -0.197 4.273 4.470 0.000 0.000 0.243 108 S C 1.190 175.829 174.600 0.065 0.000 1.003 108 S CA 1.691 59.953 58.200 0.103 0.000 0.970 108 S CB -0.228 63.039 63.200 0.113 0.000 0.762 108 S HN 0.423 nan 8.310 nan 0.000 0.510 109 D N 0.303 120.720 120.400 0.028 0.000 2.323 109 D HA 0.057 4.698 4.640 0.000 0.000 0.209 109 D C 0.947 177.219 176.300 -0.047 0.000 0.973 109 D CA 0.184 54.180 54.000 -0.006 0.000 0.874 109 D CB -0.224 40.563 40.800 -0.021 0.000 0.930 109 D HN 0.355 nan 8.370 nan 0.000 0.521 110 R N -0.559 119.900 120.500 -0.068 0.000 2.528 110 R HA 0.337 4.677 4.340 0.000 0.000 0.271 110 R C -0.315 175.944 176.300 -0.069 0.000 1.056 110 R CA -0.740 55.212 56.100 -0.247 0.000 1.117 110 R CB 0.330 30.351 30.300 -0.465 0.000 1.085 110 R HN -0.053 nan 8.270 nan 0.000 0.530 111 F N -0.274 119.708 119.950 0.052 0.000 3.027 111 F HA -0.242 4.285 4.527 0.000 0.000 0.276 111 F C 0.204 176.043 175.800 0.064 0.000 0.967 111 F CA 0.457 58.514 58.000 0.096 0.000 0.929 111 F CB -1.593 37.491 39.000 0.139 0.000 0.873 111 F HN 0.401 nan 8.300 nan 0.000 0.787 112 Q N 1.753 121.599 119.800 0.077 0.000 2.368 112 Q HA 0.295 4.635 4.340 0.000 0.000 0.237 112 Q C -0.987 174.868 176.000 -0.242 0.000 0.987 112 Q CA -1.353 54.429 55.803 -0.035 0.000 0.896 112 Q CB 0.477 29.189 28.738 -0.042 0.000 1.241 112 Q HN 0.106 nan 8.270 nan 0.000 0.485 113 P HA 0.090 nan 4.420 nan 0.000 0.259 113 P C 0.043 177.265 177.300 -0.130 0.000 1.530 113 P CA 0.211 63.192 63.100 -0.199 0.000 1.022 113 P CB 0.214 31.817 31.700 -0.162 0.000 1.514 114 Y N 0.004 120.354 120.300 0.082 0.000 2.133 114 Y HA -0.109 4.441 4.550 0.000 0.000 0.287 114 Y C 2.691 178.639 175.900 0.080 0.000 1.134 114 Y CA 1.120 59.256 58.100 0.061 0.000 1.133 114 Y CB -1.343 37.142 38.460 0.041 0.000 0.987 114 Y HN -0.099 nan 8.280 nan 0.000 0.502 115 M N 0.625 120.387 119.600 0.270 0.000 2.108 115 M HA -0.323 4.157 4.480 0.000 0.000 0.257 115 M C 1.914 178.313 176.300 0.165 0.000 1.071 115 M CA 1.882 57.307 55.300 0.207 0.000 1.093 115 M CB -0.535 32.192 32.600 0.211 0.000 1.345 115 M HN 0.294 nan 8.290 nan 0.000 0.403 116 Q N -0.736 119.145 119.800 0.134 0.000 2.291 116 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 116 Q C 1.700 177.781 176.000 0.135 0.000 0.976 116 Q CA 1.715 57.588 55.803 0.116 0.000 0.875 116 Q CB -0.077 28.709 28.738 0.081 0.000 0.927 116 Q HN 0.684 nan 8.270 nan 0.000 0.450 117 E N -0.971 119.323 120.200 0.157 0.000 2.244 117 E HA -0.026 4.324 4.350 0.000 0.000 0.196 117 E C 1.911 178.631 176.600 0.200 0.000 0.939 117 E CA 0.402 56.908 56.400 0.176 0.000 0.884 117 E CB 0.444 30.262 29.700 0.196 0.000 0.850 117 E HN 0.058 nan 8.360 nan 0.000 0.481 118 V N 1.225 121.257 119.914 0.196 0.000 2.323 118 V HA -0.193 3.927 4.120 0.000 0.000 0.244 118 V C 2.330 178.584 176.094 0.266 0.000 1.041 118 V CA 1.146 63.590 62.300 0.240 0.000 1.025 118 V CB -0.258 31.672 31.823 0.177 0.000 0.656 118 V HN 0.097 nan 8.190 nan 0.000 0.451 119 V N 0.524 120.553 119.914 0.192 0.000 2.282 119 V HA -0.187 3.933 4.120 0.000 0.000 0.249 119 V C 0.159 176.363 176.094 0.183 0.000 1.057 119 V CA 2.685 65.081 62.300 0.161 0.000 1.032 119 V CB -1.886 30.044 31.823 0.180 0.000 0.645 119 V HN 0.515 nan 8.190 nan 0.000 0.447 120 P HA -0.182 nan 4.420 nan 0.000 0.215 120 P C 1.724 179.126 177.300 0.169 0.000 1.153 120 P CA 1.405 64.609 63.100 0.173 0.000 0.853 120 P CB -0.155 31.639 31.700 0.157 0.000 0.788 121 F N 0.465 120.463 119.950 0.079 0.000 2.069 121 F HA -0.183 4.344 4.527 0.000 0.000 0.298 121 F C 1.917 177.744 175.800 0.044 0.000 1.113 121 F CA 1.574 59.611 58.000 0.061 0.000 1.214 121 F CB -1.095 37.957 39.000 0.085 0.000 0.978 121 F HN -0.256 nan 8.300 nan 0.000 0.474 122 L N -0.066 121.058 121.223 -0.164 0.000 2.093 122 L HA -0.160 4.180 4.340 0.000 0.000 0.208 122 L C 2.821 179.577 176.870 -0.191 0.000 1.085 122 L CA 1.063 55.740 54.840 -0.272 0.000 0.755 122 L CB -1.234 40.789 42.059 -0.060 0.000 0.904 122 L HN 0.296 nan 8.230 nan 0.000 0.435 123 A N 0.069 122.854 122.820 -0.057 0.000 1.877 123 A HA -0.219 4.101 4.320 0.000 0.000 0.216 123 A C 2.398 179.960 177.584 -0.036 0.000 1.186 123 A CA 1.462 53.509 52.037 0.016 0.000 0.620 123 A CB -0.505 18.585 19.000 0.151 0.000 0.822 123 A HN 0.285 nan 8.150 nan 0.000 0.443 124 R N -0.642 119.817 120.500 -0.068 0.000 2.091 124 R HA -0.117 4.223 4.340 0.000 0.000 0.238 124 R C 2.075 178.292 176.300 -0.138 0.000 1.136 124 R CA 1.607 57.659 56.100 -0.081 0.000 0.959 124 R CB -0.536 29.723 30.300 -0.068 0.000 0.856 124 R HN 0.560 nan 8.270 nan 0.000 0.437 125 L N -0.561 120.515 121.223 -0.246 0.000 2.056 125 L HA -0.155 4.185 4.340 0.000 0.000 0.207 125 L C 2.584 179.367 176.870 -0.145 0.000 1.078 125 L CA 1.066 55.761 54.840 -0.241 0.000 0.749 125 L CB -0.482 41.358 42.059 -0.364 0.000 0.901 125 L HN 0.175 nan 8.230 nan 0.000 0.433 126 S N 0.090 115.717 115.700 -0.122 0.000 2.399 126 S HA -0.196 4.274 4.470 0.000 0.000 0.231 126 S C 1.753 176.319 174.600 -0.057 0.000 1.022 126 S CA 1.708 59.861 58.200 -0.079 0.000 0.983 126 S CB -0.256 62.910 63.200 -0.056 0.000 0.803 126 S HN 0.467 nan 8.310 nan 0.000 0.480 127 N N 1.592 120.264 118.700 -0.047 0.000 2.058 127 N HA -0.065 4.675 4.740 0.000 0.000 0.191 127 N C 2.000 177.480 175.510 -0.049 0.000 1.037 127 N CA 1.277 54.308 53.050 -0.031 0.000 0.848 127 N CB -0.317 38.159 38.487 -0.019 0.000 1.021 127 N HN 0.108 nan 8.380 nan 0.000 0.422 128 R N 0.366 120.827 120.500 -0.066 0.000 2.117 128 R HA -0.064 4.276 4.340 0.000 0.000 0.243 128 R C 1.730 177.970 176.300 -0.099 0.000 1.143 128 R CA 1.002 57.056 56.100 -0.076 0.000 0.968 128 R CB -0.731 29.519 30.300 -0.084 0.000 0.863 128 R HN 0.416 nan 8.270 nan 0.000 0.444 129 L N 0.927 122.090 121.223 -0.100 0.000 2.599 129 L HA -0.025 4.315 4.340 0.000 0.000 0.230 129 L C 2.068 178.860 176.870 -0.130 0.000 1.141 129 L CA 0.590 55.359 54.840 -0.118 0.000 0.877 129 L CB -0.236 41.761 42.059 -0.103 0.000 1.009 129 L HN 0.181 nan 8.230 nan 0.000 0.447 130 S N -1.359 114.281 115.700 -0.099 0.000 2.469 130 S HA -0.158 4.312 4.470 0.000 0.000 0.238 130 S C 1.921 176.431 174.600 -0.150 0.000 0.998 130 S CA 1.347 59.496 58.200 -0.084 0.000 0.957 130 S CB -0.615 62.570 63.200 -0.026 0.000 0.764 130 S HN 0.573 nan 8.310 nan 0.000 0.514 131 T N -1.420 113.023 114.554 -0.186 0.000 3.057 131 T HA 0.133 4.483 4.350 0.000 0.000 0.254 131 T C 1.057 175.448 174.700 -0.514 0.000 1.094 131 T CA 0.243 62.200 62.100 -0.238 0.000 1.088 131 T CB -1.181 67.644 68.868 -0.072 0.000 0.934 131 T HN 0.527 nan 8.240 nan 0.000 0.497 132 c N 4.157 122.526 118.600 -0.384 0.000 2.592 132 c HA 0.327 4.897 4.570 0.000 0.000 0.408 132 c C -0.123 173.769 174.090 -0.330 0.000 1.436 132 c CA -0.346 55.832 56.329 -0.252 0.000 1.595 132 c CB -1.699 40.744 42.510 -0.112 0.000 2.487 132 c HN 0.620 nan 8.230 nan 0.000 0.610 133 H N 4.686 123.833 119.070 0.128 0.000 2.977 133 H HA 0.654 5.210 4.556 0.000 0.000 0.350 133 H C -0.348 174.901 175.328 -0.133 0.000 1.238 133 H CA -0.464 55.612 56.048 0.047 0.000 1.124 133 H CB 1.697 31.473 29.762 0.023 0.000 1.866 133 H HN 0.831 nan 8.280 nan 0.000 0.550 134 I N -1.026 119.414 120.570 -0.218 0.000 2.647 134 I HA 0.332 4.502 4.170 0.000 0.000 0.295 134 I C 1.161 177.180 176.117 -0.163 0.000 1.078 134 I CA -0.870 60.277 61.300 -0.255 0.000 1.048 134 I CB 2.707 40.422 38.000 -0.476 0.000 1.239 134 I HN 0.517 nan 8.210 nan 0.000 0.421 135 E N 4.985 125.130 120.200 -0.091 0.000 2.016 135 E HA 0.020 4.370 4.350 0.000 0.000 0.190 135 E C 1.172 177.731 176.600 -0.068 0.000 0.985 135 E CA 1.024 57.386 56.400 -0.064 0.000 0.802 135 E CB -0.919 28.760 29.700 -0.035 0.000 0.762 135 E HN 0.841 nan 8.360 nan 0.000 0.448 136 G N 1.344 110.106 108.800 -0.063 0.000 2.268 136 G HA2 -0.132 3.828 3.960 0.000 0.000 0.330 136 G HA3 -0.132 3.828 3.960 0.000 0.000 0.330 136 G C -0.637 174.233 174.900 -0.051 0.000 1.413 136 G CA 0.363 45.434 45.100 -0.048 0.000 1.094 136 G HN 0.358 nan 8.290 nan 0.000 0.581 137 D N -1.039 119.343 120.400 -0.030 0.000 2.225 137 D HA 0.323 4.963 4.640 0.000 0.000 0.248 137 D C 0.050 176.348 176.300 -0.004 0.000 1.096 137 D CA -0.514 53.478 54.000 -0.014 0.000 0.863 137 D CB 1.235 42.035 40.800 0.001 0.000 1.156 137 D HN 0.295 nan 8.370 nan 0.000 0.450 138 D N 2.812 123.215 120.400 0.004 0.000 2.525 138 D HA 0.042 4.682 4.640 0.000 0.000 0.229 138 D C 1.283 177.625 176.300 0.069 0.000 1.202 138 D CA -0.344 53.680 54.000 0.041 0.000 0.828 138 D CB -0.002 40.830 40.800 0.054 0.000 1.008 138 D HN 0.239 nan 8.370 nan 0.000 0.493 139 L N 0.284 121.544 121.223 0.061 0.000 2.005 139 L HA -0.087 4.253 4.340 0.000 0.000 0.207 139 L C 2.253 179.172 176.870 0.081 0.000 1.072 139 L CA 1.673 56.550 54.840 0.061 0.000 0.744 139 L CB -0.722 41.370 42.059 0.055 0.000 0.895 139 L HN 0.264 nan 8.230 nan 0.000 0.433 140 H N -0.967 118.108 119.070 0.008 0.000 2.421 140 H HA -0.106 4.450 4.556 0.000 0.000 0.298 140 H C 2.114 177.447 175.328 0.009 0.000 1.087 140 H CA 1.835 57.886 56.048 0.006 0.000 1.330 140 H CB -0.022 29.741 29.762 0.002 0.000 1.388 140 H HN 0.336 nan 8.280 nan 0.000 0.526 141 I N -0.172 120.380 120.570 -0.030 0.000 2.163 141 I HA -0.241 3.929 4.170 0.000 0.000 0.240 141 I C 2.171 178.236 176.117 -0.086 0.000 1.081 141 I CA 1.026 62.287 61.300 -0.065 0.000 1.353 141 I CB -0.202 37.853 38.000 0.092 0.000 1.054 141 I HN 0.302 nan 8.210 nan 0.000 0.407 142 Q N 0.280 120.068 119.800 -0.020 0.000 2.226 142 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 142 Q C 2.162 178.112 176.000 -0.083 0.000 0.975 142 Q CA 1.292 57.073 55.803 -0.037 0.000 0.866 142 Q CB -0.452 28.290 28.738 0.007 0.000 0.915 142 Q HN 0.463 nan 8.270 nan 0.000 0.440 143 R N 0.491 120.936 120.500 -0.092 0.000 2.066 143 R HA -0.086 4.254 4.340 0.000 0.000 0.232 143 R C 1.825 178.034 176.300 -0.152 0.000 1.131 143 R CA 1.166 57.208 56.100 -0.097 0.000 0.955 143 R CB 0.104 30.368 30.300 -0.060 0.000 0.851 143 R HN 0.220 nan 8.270 nan 0.000 0.432 144 N N -0.022 118.537 118.700 -0.235 0.000 2.084 144 N HA -0.141 4.599 4.740 0.000 0.000 0.190 144 N C 1.806 177.185 175.510 -0.217 0.000 1.030 144 N CA 1.372 54.277 53.050 -0.242 0.000 0.849 144 N CB -0.333 37.967 38.487 -0.312 0.000 1.012 144 N HN 0.047 nan 8.380 nan 0.000 0.423 145 V N 1.436 121.221 119.914 -0.214 0.000 2.343 145 V HA -0.234 3.886 4.120 0.000 0.000 0.247 145 V C 2.536 178.477 176.094 -0.255 0.000 1.051 145 V CA 1.546 63.706 62.300 -0.234 0.000 1.036 145 V CB -0.610 31.091 31.823 -0.203 0.000 0.654 145 V HN 0.250 nan 8.190 nan 0.000 0.451 146 Q N 0.857 120.536 119.800 -0.200 0.000 2.077 146 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 146 Q C 2.117 178.003 176.000 -0.189 0.000 0.989 146 Q CA 2.386 58.077 55.803 -0.187 0.000 0.853 146 Q CB -0.465 28.202 28.738 -0.119 0.000 0.907 146 Q HN 0.552 nan 8.270 nan 0.000 0.418 147 K N -0.220 120.084 120.400 -0.159 0.000 2.103 147 K HA -0.139 4.181 4.320 0.000 0.000 0.207 147 K C 1.947 178.453 176.600 -0.157 0.000 1.048 147 K CA 1.477 57.684 56.287 -0.132 0.000 0.930 147 K CB -0.566 31.867 32.500 -0.112 0.000 0.716 147 K HN 0.401 nan 8.250 nan 0.000 0.444 148 L N 0.197 121.294 121.223 -0.209 0.000 2.072 148 L HA -0.141 4.199 4.340 0.000 0.000 0.205 148 L C 1.914 178.593 176.870 -0.318 0.000 1.079 148 L CA 1.456 56.161 54.840 -0.224 0.000 0.752 148 L CB -0.200 41.716 42.059 -0.239 0.000 0.906 148 L HN 0.119 nan 8.230 nan 0.000 0.436 149 K N -0.186 119.906 120.400 -0.513 0.000 2.057 149 K HA -0.173 4.147 4.320 0.000 0.000 0.207 149 K C 1.737 178.176 176.600 -0.268 0.000 1.049 149 K CA 1.661 57.509 56.287 -0.731 0.000 0.931 149 K CB -0.274 31.765 32.500 -0.768 0.000 0.714 149 K HN 0.382 nan 8.250 nan 0.000 0.440 150 D N 0.431 120.722 120.400 -0.182 0.000 2.087 150 D HA -0.144 4.496 4.640 0.000 0.000 0.192 150 D C 1.954 178.225 176.300 -0.048 0.000 0.993 150 D CA 1.614 55.563 54.000 -0.085 0.000 0.828 150 D CB -0.609 40.146 40.800 -0.075 0.000 0.968 150 D HN 0.149 nan 8.370 nan 0.000 0.448 151 T N 1.053 115.571 114.554 -0.059 0.000 2.653 151 T HA -0.142 4.208 4.350 0.000 0.000 0.268 151 T C 2.271 176.975 174.700 0.008 0.000 1.035 151 T CA 1.282 63.365 62.100 -0.028 0.000 1.154 151 T CB -0.516 68.329 68.868 -0.038 0.000 0.862 151 T HN -0.016 nan 8.240 nan 0.000 0.441 152 V N 1.308 121.241 119.914 0.031 0.000 2.295 152 V HA -0.176 3.944 4.120 0.000 0.000 0.246 152 V C 2.452 178.609 176.094 0.105 0.000 1.049 152 V CA 1.626 63.989 62.300 0.105 0.000 1.024 152 V CB -0.501 31.476 31.823 0.256 0.000 0.648 152 V HN 0.472 nan 8.190 nan 0.000 0.447 153 K N 0.152 120.616 120.400 0.106 0.000 2.097 153 K HA -0.177 4.143 4.320 0.000 0.000 0.205 153 K C 2.307 178.936 176.600 0.049 0.000 1.050 153 K CA 1.247 57.587 56.287 0.088 0.000 0.938 153 K CB -0.209 32.343 32.500 0.087 0.000 0.718 153 K HN 0.348 nan 8.250 nan 0.000 0.442 154 K N 1.511 121.930 120.400 0.031 0.000 2.097 154 K HA -0.106 4.214 4.320 0.000 0.000 0.205 154 K C 1.662 178.275 176.600 0.021 0.000 1.050 154 K CA 1.090 57.388 56.287 0.019 0.000 0.938 154 K CB 0.041 32.545 32.500 0.007 0.000 0.718 154 K HN 0.141 nan 8.250 nan 0.000 0.442 155 L N 0.775 122.014 121.223 0.026 0.000 2.599 155 L HA 0.063 4.403 4.340 0.000 0.000 0.230 155 L C 1.480 178.369 176.870 0.030 0.000 1.141 155 L CA 0.287 55.142 54.840 0.025 0.000 0.877 155 L CB -0.773 41.301 42.059 0.026 0.000 1.009 155 L HN 0.502 nan 8.230 nan 0.000 0.447 156 G N 1.292 110.114 108.800 0.036 0.000 2.634 156 G HA2 -0.485 3.475 3.960 0.000 0.000 0.309 156 G HA3 -0.485 3.475 3.960 0.000 0.000 0.309 156 G C 0.801 175.723 174.900 0.037 0.000 1.265 156 G CA 0.926 46.047 45.100 0.036 0.000 0.998 156 G HN 0.331 nan 8.290 nan 0.000 0.551 157 E N 0.527 120.746 120.200 0.030 0.000 2.086 157 E HA -0.158 4.192 4.350 0.000 0.000 0.200 157 E C 2.923 179.548 176.600 0.042 0.000 1.012 157 E CA 2.915 59.334 56.400 0.031 0.000 0.812 157 E CB -0.583 29.130 29.700 0.022 0.000 0.743 157 E HN 0.936 nan 8.360 nan 0.000 0.453 158 S N -1.477 114.247 115.700 0.040 0.000 2.522 158 S HA 0.074 4.544 4.470 0.000 0.000 0.227 158 S C 2.062 176.690 174.600 0.046 0.000 0.986 158 S CA 0.543 58.771 58.200 0.047 0.000 0.929 158 S CB -0.093 63.129 63.200 0.037 0.000 0.769 158 S HN 0.327 nan 8.310 nan 0.000 0.529 159 G N 1.523 110.350 108.800 0.045 0.000 2.403 159 G HA2 -0.057 3.903 3.960 0.000 0.000 0.216 159 G HA3 -0.057 3.903 3.960 0.000 0.000 0.216 159 G C 1.356 176.291 174.900 0.058 0.000 1.154 159 G CA 0.491 45.621 45.100 0.050 0.000 0.784 159 G HN 0.618 nan 8.290 nan 0.000 0.538 160 E N -0.084 120.149 120.200 0.055 0.000 2.152 160 E HA -0.008 4.342 4.350 0.000 0.000 0.192 160 E C 2.430 179.067 176.600 0.061 0.000 0.983 160 E CA 0.202 56.629 56.400 0.045 0.000 0.818 160 E CB 0.020 29.740 29.700 0.033 0.000 0.758 160 E HN 0.286 nan 8.360 nan 0.000 0.467 161 I N 1.591 122.211 120.570 0.084 0.000 2.252 161 I HA -0.251 3.920 4.170 0.000 0.000 0.245 161 I C 2.437 178.575 176.117 0.034 0.000 1.102 161 I CA 1.356 62.723 61.300 0.113 0.000 1.385 161 I CB -0.890 37.197 38.000 0.143 0.000 1.064 161 I HN 0.092 nan 8.210 nan 0.000 0.414 162 K N 1.604 122.020 120.400 0.027 0.000 2.032 162 K HA -0.192 4.128 4.320 0.000 0.000 0.209 162 K C 2.222 178.813 176.600 -0.015 0.000 1.048 162 K CA 1.859 58.147 56.287 0.001 0.000 0.927 162 K CB -0.097 32.410 32.500 0.011 0.000 0.712 162 K HN 0.203 nan 8.250 nan 0.000 0.441 163 A N 1.507 124.330 122.820 0.006 0.000 1.883 163 A HA -0.155 4.165 4.320 0.000 0.000 0.217 163 A C 2.141 179.700 177.584 -0.043 0.000 1.186 163 A CA 1.825 53.862 52.037 0.001 0.000 0.624 163 A CB -0.676 18.345 19.000 0.034 0.000 0.822 163 A HN 0.416 nan 8.150 nan 0.000 0.444 164 I N -0.300 120.234 120.570 -0.060 0.000 2.361 164 I HA -0.180 3.990 4.170 0.000 0.000 0.251 164 I C 2.523 178.525 176.117 -0.191 0.000 1.133 164 I CA 1.019 62.244 61.300 -0.124 0.000 1.413 164 I CB -0.570 37.341 38.000 -0.149 0.000 1.073 164 I HN 0.403 nan 8.210 nan 0.000 0.424 165 G N 0.027 108.724 108.800 -0.171 0.000 2.559 165 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 165 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 165 G C 1.327 176.133 174.900 -0.157 0.000 1.126 165 G CA 0.227 45.219 45.100 -0.181 0.000 0.778 165 G HN 0.425 nan 8.290 nan 0.000 0.543 166 E N -0.337 119.789 120.200 -0.123 0.000 2.465 166 E HA 0.253 4.603 4.350 0.000 0.000 0.195 166 E C 1.892 178.419 176.600 -0.122 0.000 1.028 166 E CA -0.397 55.938 56.400 -0.109 0.000 0.899 166 E CB 0.192 29.858 29.700 -0.057 0.000 1.032 166 E HN 0.351 nan 8.360 nan 0.000 0.468 167 L N 1.595 122.727 121.223 -0.151 0.000 2.187 167 L HA -0.222 4.118 4.340 0.000 0.000 0.213 167 L C 2.190 178.949 176.870 -0.185 0.000 1.100 167 L CA 1.136 55.905 54.840 -0.118 0.000 0.765 167 L CB -0.493 41.501 42.059 -0.108 0.000 0.904 167 L HN 0.266 nan 8.230 nan 0.000 0.437 168 D N 0.495 120.644 120.400 -0.418 0.000 2.117 168 D HA -0.219 4.421 4.640 0.000 0.000 0.197 168 D C 2.098 178.220 176.300 -0.296 0.000 0.987 168 D CA 1.334 54.868 54.000 -0.776 0.000 0.829 168 D CB -0.552 39.566 40.800 -1.138 0.000 0.961 168 D HN 0.339 nan 8.370 nan 0.000 0.460 169 L N -0.554 120.577 121.223 -0.154 0.000 2.156 169 L HA -0.020 4.320 4.340 0.000 0.000 0.208 169 L C 2.573 179.471 176.870 0.046 0.000 1.095 169 L CA 0.267 55.092 54.840 -0.025 0.000 0.770 169 L CB -0.351 41.701 42.059 -0.011 0.000 0.914 169 L HN 0.052 nan 8.230 nan 0.000 0.439 170 L N -0.476 120.773 121.223 0.044 0.000 2.056 170 L HA -0.195 4.145 4.340 0.000 0.000 0.207 170 L C 2.359 179.314 176.870 0.143 0.000 1.078 170 L CA 1.615 56.505 54.840 0.083 0.000 0.749 170 L CB -0.564 41.532 42.059 0.061 0.000 0.901 170 L HN 0.098 nan 8.230 nan 0.000 0.433 171 F N -0.089 119.878 119.950 0.027 0.000 2.102 171 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 171 F C 2.246 178.065 175.800 0.031 0.000 1.105 171 F CA 2.136 60.218 58.000 0.138 0.000 1.239 171 F CB -0.239 38.883 39.000 0.203 0.000 0.991 171 F HN 0.078 nan 8.300 nan 0.000 0.474 172 M N -0.541 119.255 119.600 0.326 0.000 2.175 172 M HA -0.203 4.277 4.480 0.000 0.000 0.264 172 M C 2.247 178.502 176.300 -0.075 0.000 1.063 172 M CA 1.744 57.122 55.300 0.129 0.000 1.119 172 M CB -0.442 32.247 32.600 0.149 0.000 1.377 172 M HN 0.066 nan 8.290 nan 0.000 0.415 173 S N 0.736 116.422 115.700 -0.022 0.000 2.368 173 S HA -0.067 4.403 4.470 0.000 0.000 0.224 173 S C 1.847 176.389 174.600 -0.096 0.000 1.029 173 S CA 1.085 59.271 58.200 -0.024 0.000 0.988 173 S CB -0.396 62.902 63.200 0.165 0.000 0.838 173 S HN 0.378 nan 8.310 nan 0.000 0.462 174 L N 1.215 122.355 121.223 -0.138 0.000 2.017 174 L HA -0.143 4.197 4.340 0.000 0.000 0.208 174 L C 2.769 179.333 176.870 -0.510 0.000 1.073 174 L CA 1.497 56.221 54.840 -0.193 0.000 0.745 174 L CB -0.450 41.569 42.059 -0.066 0.000 0.894 174 L HN 0.292 nan 8.230 nan 0.000 0.432 175 R N 0.308 120.175 120.500 -1.055 0.000 2.080 175 R HA -0.201 4.139 4.340 0.000 0.000 0.236 175 R C 2.066 178.048 176.300 -0.529 0.000 1.137 175 R CA 2.128 57.419 56.100 -1.349 0.000 0.943 175 R CB -0.224 29.304 30.300 -1.286 0.000 0.846 175 R HN 0.391 nan 8.270 nan 0.000 0.431 176 N N 0.373 118.873 118.700 -0.333 0.000 2.188 176 N HA -0.108 4.632 4.740 0.000 0.000 0.184 176 N C 1.567 176.993 175.510 -0.141 0.000 1.018 176 N CA 1.515 54.448 53.050 -0.195 0.000 0.858 176 N CB -0.301 38.085 38.487 -0.170 0.000 0.989 176 N HN 0.388 nan 8.380 nan 0.000 0.426 177 A N 0.012 122.757 122.820 -0.124 0.000 1.930 177 A HA -0.025 4.295 4.320 0.000 0.000 0.215 177 A C 2.282 179.850 177.584 -0.028 0.000 1.176 177 A CA 0.842 52.851 52.037 -0.046 0.000 0.632 177 A CB -0.422 18.590 19.000 0.021 0.000 0.819 177 A HN 0.419 nan 8.150 nan 0.000 0.445 178 c N -0.323 118.244 118.600 -0.054 0.000 2.735 178 c HA 0.361 4.931 4.570 0.000 0.000 0.271 178 c C 1.370 175.474 174.090 0.024 0.000 1.281 178 c CA -0.451 55.876 56.329 -0.003 0.000 1.719 178 c CB -1.553 40.971 42.510 0.024 0.000 2.024 178 c HN 0.671 nan 8.230 nan 0.000 0.566 179 I N 0.000 120.569 120.570 -0.002 0.000 2.984 179 I HA 0.000 4.170 4.170 0.000 0.000 0.288 179 I CA 0.000 61.325 61.300 0.042 0.000 1.566 179 I CB 0.000 38.023 38.000 0.039 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494