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 3m5r_1_G DATA FIRST_RESID 83 DATA SEQUENCE SVPTSRYLSD MTLEEMSRDW FMLMPRQKII GPLCVRLDQA IMEKNIVLKA DATA SEQUENCE NFSVIFNRLE TLILLRAFTE EGAIVGEISP LPSLPGHTYE DVKNAVGVLI DATA SEQUENCE GGLEWNGNTV RVSENIQRFA W 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.734 174.600 0.223 0.000 1.055 83 S CA 0.000 58.284 58.200 0.140 0.000 1.107 83 S CB 0.000 63.290 63.200 0.150 0.000 0.593 84 V N 3.439 123.450 119.914 0.161 0.000 2.432 84 V HA 0.662 4.782 4.120 -0.001 0.000 0.275 84 V C -2.400 173.727 176.094 0.056 0.000 1.043 84 V CA -1.650 60.715 62.300 0.107 0.000 0.925 84 V CB 0.934 32.784 31.823 0.045 0.000 0.985 84 V HN 0.711 nan 8.190 nan 0.000 0.466 85 P HA 0.403 nan 4.420 nan 0.000 0.278 85 P C -0.963 176.198 177.300 -0.232 0.000 1.238 85 P CA -0.067 62.800 63.100 -0.388 0.000 0.794 85 P CB 0.893 32.285 31.700 -0.513 0.000 0.955 86 T N -1.383 113.022 114.554 -0.248 0.000 2.921 86 T HA 0.474 4.824 4.350 -0.001 0.000 0.297 86 T C -0.479 174.100 174.700 -0.203 0.000 1.013 86 T CA -0.676 61.322 62.100 -0.170 0.000 0.990 86 T CB 0.611 69.416 68.868 -0.104 0.000 1.023 86 T HN 0.100 nan 8.240 nan 0.000 0.447 87 S N 3.620 119.205 115.700 -0.193 0.000 2.523 87 S HA 0.688 5.157 4.470 -0.001 0.000 0.275 87 S C 0.146 174.592 174.600 -0.257 0.000 1.281 87 S CA -0.941 57.119 58.200 -0.233 0.000 1.050 87 S CB 0.207 63.271 63.200 -0.226 0.000 0.937 87 S HN 0.910 nan 8.310 nan 0.000 0.492 88 R N 1.314 121.626 120.500 -0.313 0.000 2.734 88 R HA 0.386 4.725 4.340 -0.001 0.000 0.271 88 R C -2.007 174.040 176.300 -0.422 0.000 1.021 88 R CA -0.882 55.022 56.100 -0.326 0.000 0.893 88 R CB 0.539 30.745 30.300 -0.158 0.000 1.244 88 R HN 0.459 nan 8.270 nan 0.000 0.464 89 Y N 1.046 121.286 120.300 -0.099 0.000 2.320 89 Y HA 0.441 4.991 4.550 -0.001 0.000 0.334 89 Y C 0.188 175.959 175.900 -0.215 0.000 1.055 89 Y CA -0.744 57.267 58.100 -0.149 0.000 1.143 89 Y CB 1.448 39.841 38.460 -0.113 0.000 1.193 89 Y HN 0.242 nan 8.280 nan 0.000 0.477 90 L N 3.502 124.573 121.223 -0.253 0.000 2.294 90 L HA 0.489 4.828 4.340 -0.001 0.000 0.283 90 L C -0.176 176.390 176.870 -0.506 0.000 1.015 90 L CA -0.387 54.238 54.840 -0.357 0.000 0.831 90 L CB 1.306 43.111 42.059 -0.423 0.000 1.217 90 L HN 0.598 nan 8.230 nan 0.000 0.420 91 S N 0.977 116.534 115.700 -0.240 0.000 2.526 91 S HA 0.413 4.882 4.470 -0.001 0.000 0.293 91 S C -0.199 174.345 174.600 -0.093 0.000 1.092 91 S CA -0.742 57.348 58.200 -0.183 0.000 0.980 91 S CB 1.397 64.525 63.200 -0.119 0.000 1.048 91 S HN 0.693 nan 8.310 nan 0.000 0.483 92 D N 3.269 123.638 120.400 -0.053 0.000 2.462 92 D HA 0.210 4.849 4.640 -0.001 0.000 0.221 92 D C 0.137 176.395 176.300 -0.069 0.000 1.173 92 D CA -0.074 53.903 54.000 -0.037 0.000 0.831 92 D CB -0.090 40.709 40.800 -0.001 0.000 1.001 92 D HN 0.408 nan 8.370 nan 0.000 0.499 93 M N 1.214 120.779 119.600 -0.059 0.000 2.318 93 M HA 0.258 4.738 4.480 -0.001 0.000 0.347 93 M C 0.341 176.599 176.300 -0.070 0.000 1.175 93 M CA -0.540 54.714 55.300 -0.077 0.000 1.075 93 M CB 1.922 34.526 32.600 0.007 0.000 1.614 93 M HN -0.052 nan 8.290 nan 0.000 0.456 94 T N -0.367 114.136 114.554 -0.085 0.000 2.856 94 T HA 0.222 4.572 4.350 -0.001 0.000 0.306 94 T C 1.228 175.906 174.700 -0.037 0.000 1.062 94 T CA -0.655 61.410 62.100 -0.060 0.000 1.083 94 T CB 0.670 69.501 68.868 -0.062 0.000 0.984 94 T HN 0.647 nan 8.240 nan 0.000 0.542 95 L N 0.205 121.408 121.223 -0.034 0.000 2.079 95 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 95 L C 3.140 180.005 176.870 -0.009 0.000 1.081 95 L CA 1.601 56.424 54.840 -0.027 0.000 0.752 95 L CB -0.597 41.445 42.059 -0.029 0.000 0.896 95 L HN 0.830 nan 8.230 nan 0.000 0.433 96 E N 0.829 121.025 120.200 -0.006 0.000 2.051 96 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 96 E C 1.905 178.525 176.600 0.033 0.000 0.991 96 E CA 1.569 57.975 56.400 0.010 0.000 0.799 96 E CB 0.063 29.765 29.700 0.004 0.000 0.748 96 E HN 0.537 nan 8.360 nan 0.000 0.449 97 E N -0.225 119.995 120.200 0.034 0.000 2.110 97 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 97 E C 2.261 178.930 176.600 0.114 0.000 0.988 97 E CA 1.259 57.724 56.400 0.107 0.000 0.804 97 E CB -0.102 29.642 29.700 0.073 0.000 0.745 97 E HN 0.307 nan 8.360 nan 0.000 0.458 98 M N -0.083 119.555 119.600 0.063 0.000 2.296 98 M HA -0.116 4.364 4.480 -0.001 0.000 0.265 98 M C 2.435 178.761 176.300 0.043 0.000 1.064 98 M CA 0.937 56.262 55.300 0.042 0.000 1.109 98 M CB 0.032 32.633 32.600 0.002 0.000 1.396 98 M HN 0.018 nan 8.290 nan 0.000 0.430 99 S N -0.040 115.685 115.700 0.041 0.000 2.456 99 S HA 0.048 4.517 4.470 -0.001 0.000 0.224 99 S C 1.025 175.668 174.600 0.071 0.000 1.035 99 S CA -0.224 58.002 58.200 0.043 0.000 0.940 99 S CB 0.078 63.293 63.200 0.026 0.000 0.799 99 S HN 0.331 nan 8.310 nan 0.000 0.508 100 R N 1.726 122.275 120.500 0.082 0.000 2.585 100 R HA 0.018 4.358 4.340 -0.001 0.000 0.275 100 R C -1.065 175.338 176.300 0.172 0.000 1.018 100 R CA 0.300 56.464 56.100 0.105 0.000 1.072 100 R CB 0.114 30.471 30.300 0.096 0.000 0.953 100 R HN 0.326 nan 8.270 nan 0.000 0.419 101 D N 4.094 124.595 120.400 0.169 0.000 2.283 101 D HA 0.306 4.945 4.640 -0.001 0.000 0.248 101 D C -0.332 176.146 176.300 0.296 0.000 1.072 101 D CA 0.194 54.320 54.000 0.211 0.000 0.929 101 D CB 0.794 41.665 40.800 0.119 0.000 1.182 101 D HN 0.473 nan 8.370 nan 0.000 0.433 102 W N 1.170 122.476 121.300 0.009 0.000 3.074 102 W HA 0.575 5.234 4.660 -0.001 0.000 0.332 102 W C -2.166 174.376 176.519 0.038 0.000 1.253 102 W CA -1.338 55.976 57.345 -0.051 0.000 1.180 102 W CB -0.020 29.364 29.460 -0.126 0.000 1.445 102 W HN 0.290 nan 8.180 nan 0.000 0.573 103 F N 0.576 120.408 119.950 -0.197 0.000 2.599 103 F HA 0.787 5.314 4.527 -0.001 0.000 0.311 103 F C -0.776 174.878 175.800 -0.242 0.000 1.076 103 F CA -2.239 55.494 58.000 -0.444 0.000 0.937 103 F CB 1.430 40.291 39.000 -0.232 0.000 1.282 103 F HN 0.196 nan 8.300 nan 0.000 0.460 104 M N 3.025 122.585 119.600 -0.068 0.000 2.249 104 M HA 0.265 4.744 4.480 -0.001 0.000 0.351 104 M C 0.365 176.832 176.300 0.279 0.000 1.180 104 M CA -0.699 54.648 55.300 0.077 0.000 1.127 104 M CB 1.487 34.093 32.600 0.009 0.000 1.546 104 M HN 0.811 nan 8.290 nan 0.000 0.461 105 L N 2.668 124.020 121.223 0.214 0.000 2.056 105 L HA 0.010 4.350 4.340 -0.001 0.000 0.207 105 L C 0.759 177.704 176.870 0.126 0.000 1.078 105 L CA 1.808 56.780 54.840 0.221 0.000 0.749 105 L CB -0.089 42.062 42.059 0.154 0.000 0.901 105 L HN 0.653 nan 8.230 nan 0.000 0.433 106 M N 0.809 120.466 119.600 0.095 0.000 2.236 106 M HA 0.285 4.764 4.480 -0.001 0.000 0.228 106 M C -2.406 173.928 176.300 0.055 0.000 0.906 106 M CA -1.629 53.710 55.300 0.065 0.000 0.761 106 M CB 1.451 34.088 32.600 0.062 0.000 1.439 106 M HN -0.211 nan 8.290 nan 0.000 0.394 107 P HA 0.088 nan 4.420 nan 0.000 0.264 107 P C -0.701 176.609 177.300 0.017 0.000 1.193 107 P CA 0.179 63.288 63.100 0.015 0.000 0.763 107 P CB 0.742 32.430 31.700 -0.020 0.000 0.810 108 R N 2.531 123.046 120.500 0.025 0.000 2.673 108 R HA 0.385 4.724 4.340 -0.001 0.000 0.281 108 R C -0.194 176.117 176.300 0.018 0.000 0.991 108 R CA -0.632 55.479 56.100 0.019 0.000 0.896 108 R CB 2.710 33.027 30.300 0.028 0.000 1.201 108 R HN 0.630 nan 8.270 nan 0.000 0.457 109 Q N 1.511 121.314 119.800 0.005 0.000 2.284 109 Q HA 0.534 4.874 4.340 -0.001 0.000 0.269 109 Q C -1.445 174.553 176.000 -0.003 0.000 1.026 109 Q CA -0.895 54.911 55.803 0.006 0.000 0.831 109 Q CB 2.608 31.348 28.738 0.002 0.000 1.322 109 Q HN 0.316 nan 8.270 nan 0.000 0.419 110 K N 2.634 123.031 120.400 -0.005 0.000 2.259 110 K HA 0.516 4.835 4.320 -0.001 0.000 0.252 110 K C -1.056 175.537 176.600 -0.012 0.000 0.936 110 K CA -0.936 55.343 56.287 -0.013 0.000 0.810 110 K CB 1.681 34.168 32.500 -0.021 0.000 1.143 110 K HN 0.517 nan 8.250 nan 0.000 0.427 111 I N 3.517 124.079 120.570 -0.012 0.000 2.325 111 I HA 0.166 4.336 4.170 -0.001 0.000 0.291 111 I C -0.433 175.675 176.117 -0.015 0.000 1.019 111 I CA -0.219 61.074 61.300 -0.011 0.000 1.302 111 I CB 0.736 38.733 38.000 -0.005 0.000 1.401 111 I HN 0.368 nan 8.210 nan 0.000 0.485 112 I N 6.696 127.254 120.570 -0.020 0.000 2.428 112 I HA 0.449 4.618 4.170 -0.001 0.000 0.279 112 I C 0.984 177.089 176.117 -0.021 0.000 1.040 112 I CA -0.188 61.098 61.300 -0.023 0.000 1.171 112 I CB -0.016 37.964 38.000 -0.034 0.000 1.312 112 I HN 0.815 nan 8.210 nan 0.000 0.470 113 G N 9.221 118.016 108.800 -0.008 0.000 2.583 113 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.292 113 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.292 113 G C -1.651 173.254 174.900 0.009 0.000 1.203 113 G CA 0.152 45.254 45.100 0.003 0.000 0.987 113 G HN 0.452 nan 8.290 nan 0.000 0.554 114 P HA 0.267 nan 4.420 nan 0.000 0.249 114 P C 0.357 177.667 177.300 0.017 0.000 1.241 114 P CA 0.678 63.806 63.100 0.046 0.000 0.781 114 P CB -0.065 31.704 31.700 0.115 0.000 1.088 115 L N -0.762 120.442 121.223 -0.032 0.000 2.341 115 L HA 0.483 4.823 4.340 -0.001 0.000 0.267 115 L C -0.095 176.757 176.870 -0.030 0.000 1.009 115 L CA -1.141 53.664 54.840 -0.058 0.000 0.819 115 L CB 2.381 44.357 42.059 -0.139 0.000 1.323 115 L HN -0.196 nan 8.230 nan 0.000 0.425 116 C N 2.708 121.999 119.300 -0.016 0.000 2.273 116 C HA 0.704 5.164 4.460 -0.001 0.000 0.328 116 C C -0.032 174.957 174.990 -0.002 0.000 1.275 116 C CA -0.372 58.644 59.018 -0.002 0.000 1.704 116 C CB 0.478 28.227 27.740 0.014 0.000 2.326 116 C HN 0.517 nan 8.230 nan 0.000 0.517 117 V N 7.837 127.748 119.914 -0.004 0.000 2.398 117 V HA 0.573 4.693 4.120 -0.001 0.000 0.286 117 V C 0.032 176.141 176.094 0.026 0.000 1.026 117 V CA -0.385 61.915 62.300 -0.000 0.000 0.868 117 V CB 1.421 33.231 31.823 -0.022 0.000 0.982 117 V HN 0.865 nan 8.190 nan 0.000 0.443 118 R N 4.079 124.617 120.500 0.063 0.000 2.599 118 R HA 0.801 5.140 4.340 -0.001 0.000 0.295 118 R C -1.569 174.809 176.300 0.132 0.000 0.963 118 R CA -0.829 55.336 56.100 0.108 0.000 0.883 118 R CB 2.184 32.594 30.300 0.184 0.000 1.171 118 R HN 0.484 nan 8.270 nan 0.000 0.450 119 L N 1.793 123.087 121.223 0.118 0.000 2.505 119 L HA 0.326 4.665 4.340 -0.001 0.000 0.266 119 L C -1.390 175.554 176.870 0.124 0.000 0.954 119 L CA -0.586 54.320 54.840 0.109 0.000 0.852 119 L CB 2.015 44.107 42.059 0.056 0.000 1.282 119 L HN 0.507 nan 8.230 nan 0.000 0.403 120 D N 3.154 123.646 120.400 0.154 0.000 2.338 120 D HA 0.098 4.738 4.640 -0.001 0.000 0.255 120 D C 0.602 176.957 176.300 0.092 0.000 1.237 120 D CA 0.072 54.153 54.000 0.134 0.000 0.883 120 D CB 1.273 42.173 40.800 0.167 0.000 1.087 120 D HN 0.509 nan 8.370 nan 0.000 0.485 121 Q N 2.816 122.667 119.800 0.085 0.000 2.364 121 Q HA -0.053 4.286 4.340 -0.001 0.000 0.207 121 Q C 1.524 177.566 176.000 0.071 0.000 0.970 121 Q CA 0.611 56.465 55.803 0.085 0.000 0.888 121 Q CB -0.140 28.648 28.738 0.084 0.000 0.951 121 Q HN 0.633 nan 8.270 nan 0.000 0.469 122 A N 0.205 123.064 122.820 0.065 0.000 2.209 122 A HA -0.009 4.310 4.320 -0.001 0.000 0.212 122 A C 0.837 178.443 177.584 0.036 0.000 1.158 122 A CA 0.245 52.313 52.037 0.051 0.000 0.742 122 A CB 0.004 19.039 19.000 0.058 0.000 0.790 122 A HN 0.132 nan 8.150 nan 0.000 0.472 123 I N 0.868 121.460 120.570 0.036 0.000 2.306 123 I HA 0.392 4.561 4.170 -0.001 0.000 0.288 123 I C -0.385 175.738 176.117 0.010 0.000 1.036 123 I CA 0.390 61.702 61.300 0.019 0.000 1.221 123 I CB 0.227 38.235 38.000 0.013 0.000 1.385 123 I HN 0.240 nan 8.210 nan 0.000 0.472 124 M N 4.599 124.197 119.600 -0.003 0.000 2.464 124 M HA 0.325 4.804 4.480 -0.001 0.000 0.308 124 M C 0.099 176.385 176.300 -0.023 0.000 1.127 124 M CA -0.496 54.792 55.300 -0.020 0.000 0.913 124 M CB 2.089 34.669 32.600 -0.034 0.000 1.689 124 M HN 0.426 nan 8.290 nan 0.000 0.445 125 E N 0.846 121.027 120.200 -0.031 0.000 2.297 125 E HA -0.190 4.159 4.350 -0.001 0.000 0.228 125 E C -0.958 175.632 176.600 -0.016 0.000 1.213 125 E CA 0.681 57.064 56.400 -0.028 0.000 0.712 125 E CB -0.970 28.710 29.700 -0.033 0.000 1.202 125 E HN 0.382 nan 8.360 nan 0.000 0.376 126 K N 0.406 120.799 120.400 -0.012 0.000 2.350 126 K HA 0.398 4.717 4.320 -0.001 0.000 0.241 126 K C -0.106 176.492 176.600 -0.003 0.000 0.994 126 K CA -1.045 55.238 56.287 -0.007 0.000 0.839 126 K CB 1.026 33.522 32.500 -0.006 0.000 1.244 126 K HN -0.045 nan 8.250 nan 0.000 0.443 127 N N 1.814 120.514 118.700 0.000 0.000 2.422 127 N HA 0.261 5.000 4.740 -0.001 0.000 0.264 127 N C -0.416 175.099 175.510 0.008 0.000 1.063 127 N CA -0.154 52.898 53.050 0.004 0.000 0.959 127 N CB 0.646 39.136 38.487 0.005 0.000 1.087 127 N HN 0.322 nan 8.380 nan 0.000 0.483 128 I N 1.609 122.183 120.570 0.007 0.000 2.509 128 I HA 0.360 4.530 4.170 -0.001 0.000 0.293 128 I C 0.017 176.147 176.117 0.022 0.000 1.020 128 I CA -0.998 60.308 61.300 0.011 0.000 1.088 128 I CB 1.722 39.715 38.000 -0.012 0.000 1.267 128 I HN 0.046 nan 8.210 nan 0.000 0.430 129 V N 6.792 126.739 119.914 0.055 0.000 2.555 129 V HA 0.543 4.662 4.120 -0.001 0.000 0.302 129 V C -0.511 175.650 176.094 0.111 0.000 1.038 129 V CA -0.602 61.736 62.300 0.062 0.000 0.887 129 V CB 2.137 33.988 31.823 0.047 0.000 0.991 129 V HN 0.519 nan 8.190 nan 0.000 0.434 130 L N 6.635 127.896 121.223 0.063 0.000 2.312 130 L HA 0.617 4.956 4.340 -0.001 0.000 0.281 130 L C -0.131 176.812 176.870 0.121 0.000 1.070 130 L CA -0.517 54.364 54.840 0.069 0.000 0.805 130 L CB 1.321 43.365 42.059 -0.026 0.000 1.174 130 L HN 0.607 nan 8.230 nan 0.000 0.434 131 K N 2.044 122.561 120.400 0.194 0.000 2.435 131 K HA 0.866 5.185 4.320 -0.001 0.000 0.251 131 K C -1.180 175.528 176.600 0.181 0.000 0.954 131 K CA -0.653 55.734 56.287 0.167 0.000 0.820 131 K CB 2.714 35.282 32.500 0.113 0.000 1.292 131 K HN 0.674 nan 8.250 nan 0.000 0.436 132 A N 1.472 124.402 122.820 0.184 0.000 2.539 132 A HA 0.565 4.885 4.320 -0.001 0.000 0.296 132 A C -1.631 176.028 177.584 0.125 0.000 1.073 132 A CA -0.709 51.463 52.037 0.225 0.000 0.700 132 A CB 1.541 20.778 19.000 0.395 0.000 1.296 132 A HN 0.647 nan 8.150 nan 0.000 0.405 133 N N 0.642 119.409 118.700 0.111 0.000 2.443 133 N HA 0.713 5.453 4.740 -0.001 0.000 0.269 133 N C -1.314 174.259 175.510 0.104 0.000 0.985 133 N CA -0.548 52.481 53.050 -0.034 0.000 0.921 133 N CB 0.539 39.007 38.487 -0.032 0.000 1.195 133 N HN 0.531 nan 8.380 nan 0.000 0.492 134 F N 0.146 120.162 119.950 0.111 0.000 2.613 134 F HA 0.616 5.142 4.527 -0.001 0.000 0.314 134 F C 0.250 176.109 175.800 0.097 0.000 1.075 134 F CA -1.350 56.718 58.000 0.113 0.000 0.945 134 F CB 0.928 39.968 39.000 0.067 0.000 1.310 134 F HN 0.224 nan 8.300 nan 0.000 0.467 135 S N 1.182 117.063 115.700 0.302 0.000 2.513 135 S HA 0.739 5.209 4.470 -0.001 0.000 0.276 135 S C -0.952 173.674 174.600 0.042 0.000 1.254 135 S CA -0.303 57.925 58.200 0.045 0.000 1.053 135 S CB 0.607 63.802 63.200 -0.009 0.000 0.958 135 S HN 0.619 nan 8.310 nan 0.000 0.491 136 V N 5.454 125.313 119.914 -0.092 0.000 2.876 136 V HA 0.692 4.812 4.120 -0.001 0.000 0.312 136 V C -0.698 175.304 176.094 -0.154 0.000 1.085 136 V CA -0.816 61.425 62.300 -0.099 0.000 0.945 136 V CB 1.884 33.616 31.823 -0.152 0.000 1.017 136 V HN 0.903 nan 8.190 nan 0.000 0.428 137 I N 3.099 123.583 120.570 -0.143 0.000 2.607 137 I HA 0.745 4.915 4.170 -0.001 0.000 0.290 137 I C -0.379 175.621 176.117 -0.194 0.000 1.129 137 I CA 0.105 61.232 61.300 -0.288 0.000 1.042 137 I CB 1.191 38.976 38.000 -0.358 0.000 1.242 137 I HN 0.626 nan 8.210 nan 0.000 0.421 138 F N 3.640 123.587 119.950 -0.006 0.000 2.183 138 F HA -0.352 4.175 4.527 -0.001 0.000 0.318 138 F C 0.637 176.472 175.800 0.060 0.000 0.140 138 F CA 0.481 58.493 58.000 0.021 0.000 0.912 138 F CB -0.973 38.036 39.000 0.015 0.000 4.135 138 F HN 0.584 nan 8.300 nan 0.000 0.137 139 N N 1.844 120.752 118.700 0.347 0.000 2.610 139 N HA 0.306 5.045 4.740 -0.001 0.000 0.309 139 N C -0.931 174.826 175.510 0.413 0.000 1.536 139 N CA -0.135 53.132 53.050 0.362 0.000 0.954 139 N CB 0.491 39.150 38.487 0.287 0.000 1.310 139 N HN 0.537 nan 8.380 nan 0.000 0.502 140 R N -1.175 119.489 120.500 0.272 0.000 2.663 140 R HA 0.381 4.720 4.340 -0.001 0.000 0.267 140 R C -0.886 175.442 176.300 0.047 0.000 1.038 140 R CA -0.860 55.380 56.100 0.234 0.000 0.886 140 R CB 1.255 31.591 30.300 0.059 0.000 1.249 140 R HN -0.025 nan 8.270 nan 0.000 0.463 141 L N 1.873 123.117 121.223 0.036 0.000 2.490 141 L HA 0.057 4.396 4.340 -0.001 0.000 0.274 141 L C 0.366 177.276 176.870 0.066 0.000 1.201 141 L CA 0.325 55.135 54.840 -0.050 0.000 0.869 141 L CB 0.627 42.619 42.059 -0.111 0.000 1.123 141 L HN 0.748 nan 8.230 nan 0.000 0.484 142 E N 2.471 122.706 120.200 0.059 0.000 2.290 142 E HA 0.192 4.541 4.350 -0.001 0.000 0.199 142 E C -0.161 176.464 176.600 0.041 0.000 0.912 142 E CA 0.487 56.914 56.400 0.045 0.000 0.924 142 E CB 0.698 30.394 29.700 -0.008 0.000 0.901 142 E HN 0.692 nan 8.360 nan 0.000 0.487 143 T N 1.286 115.898 114.554 0.095 0.000 2.993 143 T HA 0.335 4.684 4.350 -0.001 0.000 0.312 143 T C -1.204 173.703 174.700 0.344 0.000 1.115 143 T CA -0.647 61.526 62.100 0.122 0.000 1.027 143 T CB 2.063 70.914 68.868 -0.029 0.000 1.116 143 T HN -0.072 nan 8.240 nan 0.000 0.464 144 L N 4.838 126.403 121.223 0.570 0.000 2.281 144 L HA 0.412 4.751 4.340 -0.001 0.000 0.285 144 L C 0.634 177.688 176.870 0.307 0.000 1.074 144 L CA -0.160 54.896 54.840 0.360 0.000 0.817 144 L CB 0.000 42.159 42.059 0.166 0.000 1.168 144 L HN 0.593 nan 8.230 nan 0.000 0.434 145 I N 4.843 125.572 120.570 0.265 0.000 2.339 145 I HA 0.157 4.326 4.170 -0.001 0.000 0.245 145 I C 0.246 176.436 176.117 0.121 0.000 1.096 145 I CA 0.683 62.090 61.300 0.179 0.000 1.408 145 I CB -0.734 37.343 38.000 0.129 0.000 1.092 145 I HN 0.560 nan 8.210 nan 0.000 0.423 146 L N -0.018 121.276 121.223 0.120 0.000 2.666 146 L HA 0.514 4.854 4.340 -0.001 0.000 0.259 146 L C -1.625 175.301 176.870 0.094 0.000 0.919 146 L CA -0.287 54.602 54.840 0.083 0.000 0.927 146 L CB 2.015 44.106 42.059 0.053 0.000 1.423 146 L HN 0.018 nan 8.230 nan 0.000 0.426 147 L N 4.440 125.698 121.223 0.059 0.000 2.386 147 L HA 0.781 5.120 4.340 -0.001 0.000 0.271 147 L C -1.106 175.741 176.870 -0.037 0.000 0.993 147 L CA -0.338 54.531 54.840 0.049 0.000 0.819 147 L CB 1.546 43.626 42.059 0.036 0.000 1.294 147 L HN 0.772 nan 8.230 nan 0.000 0.414 148 R N 3.289 123.755 120.500 -0.056 0.000 2.795 148 R HA 0.815 5.154 4.340 -0.001 0.000 0.275 148 R C -1.300 174.794 176.300 -0.343 0.000 0.981 148 R CA -0.894 55.006 56.100 -0.333 0.000 0.917 148 R CB 2.152 32.083 30.300 -0.616 0.000 1.202 148 R HN 0.709 nan 8.270 nan 0.000 0.469 149 A N 2.263 124.744 122.820 -0.564 0.000 2.317 149 A HA 0.761 5.080 4.320 -0.001 0.000 0.327 149 A C -1.211 176.011 177.584 -0.603 0.000 1.178 149 A CA -0.394 51.427 52.037 -0.359 0.000 0.817 149 A CB 0.439 19.289 19.000 -0.249 0.000 1.189 149 A HN 0.512 nan 8.150 nan 0.000 0.489 150 F N 0.645 120.500 119.950 -0.157 0.000 2.551 150 F HA 0.524 5.050 4.527 -0.001 0.000 0.316 150 F C 1.153 176.893 175.800 -0.100 0.000 1.089 150 F CA -0.259 57.654 58.000 -0.145 0.000 0.915 150 F CB 2.346 41.273 39.000 -0.121 0.000 1.186 150 F HN 0.708 nan 8.300 nan 0.000 0.456 151 T N -2.215 112.383 114.554 0.075 0.000 2.732 151 T HA 0.180 4.529 4.350 -0.001 0.000 0.287 151 T C 0.906 175.639 174.700 0.055 0.000 0.993 151 T CA -0.432 61.692 62.100 0.040 0.000 0.966 151 T CB 0.721 69.595 68.868 0.010 0.000 1.047 151 T HN 0.735 nan 8.240 nan 0.000 0.527 152 E N 0.556 120.771 120.200 0.025 0.000 2.338 152 E HA -0.095 4.255 4.350 -0.001 0.000 0.197 152 E C 1.554 178.159 176.600 0.008 0.000 1.007 152 E CA 0.786 57.194 56.400 0.013 0.000 0.849 152 E CB 0.086 29.789 29.700 0.005 0.000 0.774 152 E HN 0.732 nan 8.360 nan 0.000 0.506 153 E N -0.659 119.550 120.200 0.015 0.000 2.451 153 E HA 0.096 4.445 4.350 -0.001 0.000 0.194 153 E C 1.005 177.620 176.600 0.024 0.000 1.027 153 E CA 0.529 56.935 56.400 0.011 0.000 0.914 153 E CB 0.674 30.378 29.700 0.008 0.000 1.054 153 E HN 0.212 nan 8.360 nan 0.000 0.461 154 G N 0.771 109.603 108.800 0.053 0.000 2.176 154 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.253 154 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.253 154 G C 0.470 175.478 174.900 0.181 0.000 0.979 154 G CA 0.005 45.167 45.100 0.102 0.000 0.641 154 G HN 0.704 nan 8.290 nan 0.000 0.530 155 A N -0.029 122.842 122.820 0.084 0.000 2.354 155 A HA 0.736 5.055 4.320 -0.001 0.000 0.269 155 A C 0.494 177.996 177.584 -0.137 0.000 1.109 155 A CA -0.243 51.792 52.037 -0.004 0.000 0.800 155 A CB 0.394 19.375 19.000 -0.032 0.000 1.045 155 A HN 0.741 nan 8.150 nan 0.000 0.489 156 I N 2.580 122.952 120.570 -0.330 0.000 2.371 156 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 156 I C 1.027 176.748 176.117 -0.660 0.000 1.028 156 I CA -0.043 60.774 61.300 -0.805 0.000 1.345 156 I CB 1.485 38.733 38.000 -1.253 0.000 1.407 156 I HN 0.566 nan 8.210 nan 0.000 0.501 157 V N 2.288 121.826 119.914 -0.626 0.000 3.502 157 V HA 0.645 4.764 4.120 -0.001 0.000 0.288 157 V C 0.463 176.431 176.094 -0.209 0.000 1.461 157 V CA 0.276 62.420 62.300 -0.259 0.000 1.029 157 V CB 0.142 31.887 31.823 -0.130 0.000 0.843 157 V HN 0.794 nan 8.190 nan 0.000 0.438 158 G N -0.333 108.155 108.800 -0.520 0.000 2.623 158 G HA2 0.641 4.601 3.960 -0.001 0.000 0.290 158 G HA3 0.641 4.601 3.960 -0.001 0.000 0.290 158 G C -1.947 172.744 174.900 -0.348 0.000 1.437 158 G CA -0.199 44.765 45.100 -0.226 0.000 0.798 158 G HN 0.359 nan 8.290 nan 0.000 0.488 159 E N -0.712 119.438 120.200 -0.085 0.000 2.400 159 E HA 0.483 4.832 4.350 -0.001 0.000 0.285 159 E C -1.692 174.910 176.600 0.002 0.000 1.005 159 E CA -0.702 55.664 56.400 -0.056 0.000 0.816 159 E CB 2.180 31.943 29.700 0.105 0.000 1.220 159 E HN 0.474 nan 8.360 nan 0.000 0.426 160 I N 2.808 123.367 120.570 -0.017 0.000 2.498 160 I HA 0.482 4.652 4.170 -0.001 0.000 0.290 160 I C -0.614 175.508 176.117 0.008 0.000 1.032 160 I CA -0.609 60.682 61.300 -0.014 0.000 1.073 160 I CB 1.927 39.898 38.000 -0.050 0.000 1.251 160 I HN 0.571 nan 8.210 nan 0.000 0.426 161 S N 4.913 120.622 115.700 0.014 0.000 2.570 161 S HA 0.651 5.121 4.470 -0.001 0.000 0.270 161 S C -3.127 171.490 174.600 0.028 0.000 1.149 161 S CA -1.604 56.618 58.200 0.036 0.000 0.837 161 S CB 2.020 65.256 63.200 0.060 0.000 1.124 161 S HN 0.187 nan 8.310 nan 0.000 0.465 162 P HA 0.235 nan 4.420 nan 0.000 0.268 162 P C -0.255 177.088 177.300 0.072 0.000 1.205 162 P CA -0.321 62.838 63.100 0.098 0.000 0.771 162 P CB 0.247 32.053 31.700 0.176 0.000 0.858 163 L N 5.344 126.606 121.223 0.065 0.000 2.483 163 L HA -0.006 4.333 4.340 -0.001 0.000 0.277 163 L C -0.962 175.936 176.870 0.047 0.000 1.248 163 L CA -1.069 53.799 54.840 0.046 0.000 0.825 163 L CB -0.282 41.801 42.059 0.041 0.000 1.096 163 L HN 0.361 nan 8.230 nan 0.000 0.512 164 P HA -0.150 nan 4.420 nan 0.000 0.215 164 P C 1.352 178.669 177.300 0.029 0.000 1.153 164 P CA 1.308 64.426 63.100 0.029 0.000 0.853 164 P CB 0.102 31.814 31.700 0.019 0.000 0.788 165 S N -0.782 114.936 115.700 0.029 0.000 2.603 165 S HA -0.024 4.446 4.470 -0.001 0.000 0.229 165 S C 0.959 175.581 174.600 0.036 0.000 0.972 165 S CA 0.086 58.303 58.200 0.028 0.000 0.935 165 S CB -1.488 61.727 63.200 0.025 0.000 0.769 165 S HN 0.070 nan 8.310 nan 0.000 0.536 166 L N 0.657 121.909 121.223 0.048 0.000 3.854 166 L HA -0.112 4.228 4.340 -0.001 0.000 0.460 166 L C -1.576 175.328 176.870 0.056 0.000 1.228 166 L CA -0.107 54.770 54.840 0.061 0.000 0.760 166 L CB -1.658 40.431 42.059 0.050 0.000 1.597 166 L HN 0.338 nan 8.230 nan 0.000 0.852 167 P HA 0.088 nan 4.420 nan 0.000 0.252 167 P C 0.983 178.312 177.300 0.049 0.000 1.265 167 P CA 1.242 64.372 63.100 0.050 0.000 0.775 167 P CB 0.331 32.062 31.700 0.052 0.000 1.128 168 G N 1.609 110.434 108.800 0.041 0.000 2.892 168 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.686 168 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.686 168 G C -0.550 174.370 174.900 0.033 0.000 1.244 168 G CA -0.263 44.818 45.100 -0.030 0.000 0.947 168 G HN 0.759 nan 8.290 nan 0.000 0.584 169 H N -0.950 118.143 119.070 0.039 0.000 2.966 169 H HA 0.864 5.419 4.556 -0.001 0.000 0.330 169 H C 0.125 175.485 175.328 0.053 0.000 1.292 169 H CA -0.257 55.815 56.048 0.040 0.000 1.127 169 H CB 1.521 31.304 29.762 0.036 0.000 1.863 169 H HN 1.236 nan 8.280 nan 0.000 0.543 170 T N -2.707 112.009 114.554 0.270 0.000 2.927 170 T HA 0.152 4.501 4.350 -0.001 0.000 0.286 170 T C 0.966 175.836 174.700 0.283 0.000 1.040 170 T CA -0.426 61.808 62.100 0.224 0.000 1.010 170 T CB 1.424 70.394 68.868 0.170 0.000 1.177 170 T HN 0.717 nan 8.240 nan 0.000 0.546 171 Y N 0.825 121.196 120.300 0.118 0.000 2.139 171 Y HA -0.230 4.319 4.550 -0.001 0.000 0.282 171 Y C 2.382 178.331 175.900 0.080 0.000 1.179 171 Y CA 2.595 60.746 58.100 0.086 0.000 1.161 171 Y CB -0.290 38.209 38.460 0.065 0.000 0.970 171 Y HN 0.817 nan 8.280 nan 0.000 0.511 172 E N 0.574 120.800 120.200 0.043 0.000 2.110 172 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 172 E C 1.701 178.260 176.600 -0.067 0.000 0.988 172 E CA 1.874 58.230 56.400 -0.072 0.000 0.804 172 E CB -0.421 29.326 29.700 0.077 0.000 0.745 172 E HN 0.621 nan 8.360 nan 0.000 0.458 173 D N -0.474 119.928 120.400 0.002 0.000 2.117 173 D HA -0.120 4.520 4.640 -0.001 0.000 0.197 173 D C 2.008 178.254 176.300 -0.091 0.000 0.987 173 D CA 1.239 55.227 54.000 -0.019 0.000 0.829 173 D CB -0.124 40.694 40.800 0.030 0.000 0.961 173 D HN 0.143 nan 8.370 nan 0.000 0.460 174 V N 1.482 121.328 119.914 -0.115 0.000 2.295 174 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 174 V C 2.376 178.401 176.094 -0.114 0.000 1.049 174 V CA 1.567 63.780 62.300 -0.146 0.000 1.024 174 V CB -0.430 31.327 31.823 -0.110 0.000 0.648 174 V HN 0.151 nan 8.190 nan 0.000 0.447 175 K N 0.199 120.512 120.400 -0.144 0.000 2.063 175 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 175 K C 2.107 178.769 176.600 0.104 0.000 1.048 175 K CA 1.731 58.029 56.287 0.017 0.000 0.928 175 K CB -0.384 32.039 32.500 -0.129 0.000 0.713 175 K HN 0.410 nan 8.250 nan 0.000 0.442 176 N N 1.063 119.770 118.700 0.012 0.000 2.036 176 N HA -0.200 4.539 4.740 -0.001 0.000 0.195 176 N C 1.770 177.275 175.510 -0.009 0.000 1.037 176 N CA 1.769 54.831 53.050 0.021 0.000 0.855 176 N CB -0.578 37.905 38.487 -0.006 0.000 1.033 176 N HN 0.231 nan 8.380 nan 0.000 0.423 177 A N 0.599 123.386 122.820 -0.055 0.000 1.902 177 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 177 A C 2.544 180.055 177.584 -0.122 0.000 1.181 177 A CA 1.463 53.451 52.037 -0.082 0.000 0.623 177 A CB -0.841 18.097 19.000 -0.103 0.000 0.818 177 A HN 0.126 nan 8.150 nan 0.000 0.443 178 V N -0.028 119.785 119.914 -0.169 0.000 2.343 178 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 178 V C 2.821 178.639 176.094 -0.460 0.000 1.051 178 V CA 1.978 64.069 62.300 -0.348 0.000 1.036 178 V CB -1.475 30.073 31.823 -0.458 0.000 0.654 178 V HN 0.622 nan 8.190 nan 0.000 0.451 179 G N -0.375 108.265 108.800 -0.267 0.000 2.440 179 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 179 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 179 G C 1.672 176.543 174.900 -0.049 0.000 1.154 179 G CA 1.256 46.331 45.100 -0.043 0.000 0.767 179 G HN 0.389 nan 8.290 nan 0.000 0.552 180 V N 0.594 120.475 119.914 -0.055 0.000 2.307 180 V HA -0.114 4.005 4.120 -0.001 0.000 0.245 180 V C 2.660 178.717 176.094 -0.061 0.000 1.045 180 V CA 1.636 63.909 62.300 -0.045 0.000 1.024 180 V CB -0.390 31.407 31.823 -0.042 0.000 0.651 180 V HN 0.372 nan 8.190 nan 0.000 0.449 181 L N 0.096 121.260 121.223 -0.099 0.000 2.017 181 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 181 L C 2.177 178.990 176.870 -0.096 0.000 1.073 181 L CA 1.945 56.727 54.840 -0.096 0.000 0.745 181 L CB -0.599 41.383 42.059 -0.128 0.000 0.894 181 L HN 0.224 nan 8.230 nan 0.000 0.432 182 I N -0.374 120.100 120.570 -0.159 0.000 2.163 182 I HA -0.244 3.925 4.170 -0.001 0.000 0.243 182 I C 2.512 178.615 176.117 -0.022 0.000 1.085 182 I CA 1.350 62.572 61.300 -0.129 0.000 1.347 182 I CB -1.183 36.675 38.000 -0.237 0.000 1.044 182 I HN 0.451 nan 8.210 nan 0.000 0.408 183 G N 0.591 109.390 108.800 -0.002 0.000 2.476 183 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.218 183 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.218 183 G C 1.717 176.670 174.900 0.089 0.000 1.164 183 G CA 0.947 46.080 45.100 0.054 0.000 0.768 183 G HN 0.507 nan 8.290 nan 0.000 0.560 184 G N 0.666 109.497 108.800 0.052 0.000 2.418 184 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 184 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 184 G C 1.832 176.816 174.900 0.141 0.000 1.158 184 G CA 0.785 45.941 45.100 0.093 0.000 0.771 184 G HN 0.430 nan 8.290 nan 0.000 0.545 185 L N -0.113 121.153 121.223 0.071 0.000 2.056 185 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 185 L C 2.880 179.793 176.870 0.071 0.000 1.078 185 L CA 1.164 56.036 54.840 0.053 0.000 0.749 185 L CB -0.277 41.784 42.059 0.004 0.000 0.901 185 L HN 0.275 nan 8.230 nan 0.000 0.433 186 E N -0.884 119.368 120.200 0.088 0.000 2.208 186 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 186 E C 1.886 178.562 176.600 0.127 0.000 0.988 186 E CA 0.718 57.170 56.400 0.087 0.000 0.828 186 E CB -0.173 29.579 29.700 0.087 0.000 0.763 186 E HN 0.570 nan 8.360 nan 0.000 0.478 187 W N 2.062 123.363 121.300 0.002 0.000 2.342 187 W HA -0.145 4.514 4.660 -0.001 0.000 0.297 187 W C 0.722 177.243 176.519 0.004 0.000 1.213 187 W CA 0.959 58.306 57.345 0.004 0.000 1.251 187 W CB 0.008 29.471 29.460 0.003 0.000 1.136 187 W HN -0.001 nan 8.180 nan 0.000 0.526 188 N N 0.201 118.900 118.700 -0.000 0.000 2.362 188 N HA 0.090 4.830 4.740 -0.001 0.000 0.204 188 N C 1.235 176.682 175.510 -0.105 0.000 1.166 188 N CA 1.222 54.207 53.050 -0.107 0.000 0.831 188 N CB -0.251 38.248 38.487 0.021 0.000 1.008 188 N HN 0.258 nan 8.380 nan 0.000 0.472 189 G N 0.486 109.226 108.800 -0.101 0.000 2.143 189 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.248 189 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.248 189 G C -0.022 174.856 174.900 -0.037 0.000 0.991 189 G CA -0.306 44.746 45.100 -0.081 0.000 0.689 189 G HN 0.308 nan 8.290 nan 0.000 0.522 190 N N 0.465 119.156 118.700 -0.016 0.000 2.530 190 N HA 0.395 5.135 4.740 -0.001 0.000 0.277 190 N C -0.078 175.433 175.510 0.002 0.000 1.168 190 N CA 0.324 53.370 53.050 -0.006 0.000 0.979 190 N CB 0.913 39.399 38.487 -0.001 0.000 1.141 190 N HN 0.108 nan 8.380 nan 0.000 0.459 191 T N 1.093 115.648 114.554 0.002 0.000 2.744 191 T HA 0.295 4.645 4.350 -0.001 0.000 0.291 191 T C 0.133 174.839 174.700 0.010 0.000 0.957 191 T CA -0.474 61.632 62.100 0.009 0.000 1.002 191 T CB 0.672 69.545 68.868 0.009 0.000 0.919 191 T HN 0.067 nan 8.240 nan 0.000 0.468 192 V N 5.679 125.602 119.914 0.014 0.000 2.370 192 V HA 0.429 4.548 4.120 -0.001 0.000 0.283 192 V C 0.301 176.405 176.094 0.017 0.000 1.023 192 V CA -0.910 61.393 62.300 0.005 0.000 0.857 192 V CB 1.121 32.937 31.823 -0.013 0.000 0.985 192 V HN 0.733 nan 8.190 nan 0.000 0.443 193 R N 3.260 123.770 120.500 0.017 0.000 2.407 193 R HA 0.702 5.041 4.340 -0.001 0.000 0.303 193 R C -1.048 175.266 176.300 0.023 0.000 0.981 193 R CA -0.639 55.479 56.100 0.029 0.000 0.905 193 R CB 1.967 32.284 30.300 0.028 0.000 1.099 193 R HN 0.526 nan 8.270 nan 0.000 0.459 194 V N 2.460 122.400 119.914 0.043 0.000 2.427 194 V HA 0.176 4.295 4.120 -0.001 0.000 0.286 194 V C 0.606 176.744 176.094 0.073 0.000 1.034 194 V CA -0.793 61.532 62.300 0.042 0.000 0.893 194 V CB 1.398 33.264 31.823 0.072 0.000 0.982 194 V HN 0.998 nan 8.190 nan 0.000 0.452 195 S N 2.963 118.708 115.700 0.076 0.000 2.580 195 S HA 0.101 4.571 4.470 -0.001 0.000 0.266 195 S C 0.809 175.472 174.600 0.105 0.000 1.354 195 S CA -0.073 58.176 58.200 0.081 0.000 1.008 195 S CB 0.541 63.792 63.200 0.085 0.000 0.898 195 S HN 0.762 nan 8.310 nan 0.000 0.555 196 E N 0.484 120.737 120.200 0.088 0.000 2.274 196 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 196 E C 1.735 178.407 176.600 0.120 0.000 0.996 196 E CA 0.624 57.074 56.400 0.082 0.000 0.840 196 E CB -0.229 29.502 29.700 0.051 0.000 0.772 196 E HN 0.701 nan 8.360 nan 0.000 0.491 197 N N 1.559 120.371 118.700 0.188 0.000 2.018 197 N HA -0.183 4.556 4.740 -0.001 0.000 0.196 197 N C 1.640 177.436 175.510 0.478 0.000 1.043 197 N CA 1.414 54.682 53.050 0.364 0.000 0.856 197 N CB -0.154 38.533 38.487 0.333 0.000 1.042 197 N HN 0.108 nan 8.380 nan 0.000 0.423 198 I N 0.409 121.196 120.570 0.362 0.000 2.226 198 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 198 I C 2.328 178.585 176.117 0.232 0.000 1.100 198 I CA 0.998 62.476 61.300 0.296 0.000 1.374 198 I CB -0.374 37.748 38.000 0.203 0.000 1.057 198 I HN 0.286 nan 8.210 nan 0.000 0.413 199 Q N 0.436 120.347 119.800 0.184 0.000 2.135 199 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 199 Q C 2.364 178.386 176.000 0.036 0.000 0.981 199 Q CA 1.442 57.333 55.803 0.148 0.000 0.856 199 Q CB -0.165 28.635 28.738 0.103 0.000 0.902 199 Q HN 0.482 nan 8.270 nan 0.000 0.425 200 R N -0.785 119.662 120.500 -0.089 0.000 2.092 200 R HA -0.092 4.247 4.340 -0.001 0.000 0.231 200 R C 1.176 177.198 176.300 -0.464 0.000 1.119 200 R CA 1.182 57.035 56.100 -0.412 0.000 0.970 200 R CB 0.090 29.895 30.300 -0.825 0.000 0.864 200 R HN 0.233 nan 8.270 nan 0.000 0.440 201 F N -2.575 117.445 119.950 0.118 0.000 2.746 201 F HA 0.376 4.903 4.527 -0.001 0.000 0.313 201 F C 1.062 176.957 175.800 0.159 0.000 1.095 201 F CA -0.088 57.948 58.000 0.061 0.000 1.224 201 F CB 0.949 39.844 39.000 -0.175 0.000 1.060 201 F HN -0.093 nan 8.300 nan 0.000 0.584 202 A N -1.806 121.182 122.820 0.280 0.000 2.699 202 A HA 0.296 4.615 4.320 -0.001 0.000 0.242 202 A C -0.342 177.477 177.584 0.392 0.000 1.142 202 A CA -0.179 51.990 52.037 0.220 0.000 1.008 202 A CB 0.179 19.218 19.000 0.064 0.000 1.232 202 A HN 0.307 nan 8.150 nan 0.000 0.574 203 W N 0.000 121.315 121.300 0.026 0.000 2.388 203 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 203 W CA 0.000 57.350 57.345 0.009 0.000 1.226 203 W CB 0.000 29.463 29.460 0.005 0.000 1.126 203 W HN 0.000 nan 8.180 nan 0.000 0.535