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 3fcv_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFP 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.909 176.870 0.064 0.000 1.165 1 L CA 0.000 54.879 54.840 0.065 0.000 0.813 1 L CB 0.000 42.090 42.059 0.051 0.000 0.961 2 Q N 2.769 122.617 119.800 0.080 0.000 2.378 2 Q HA 0.732 5.071 4.340 -0.001 0.000 0.276 2 Q C -0.951 175.089 176.000 0.066 0.000 1.083 2 Q CA -1.083 54.757 55.803 0.063 0.000 0.856 2 Q CB 2.682 31.451 28.738 0.052 0.000 1.383 2 Q HN 0.469 nan 8.270 nan 0.000 0.458 3 R N -0.067 120.463 120.500 0.050 0.000 2.599 3 R HA 0.567 4.907 4.340 -0.001 0.000 0.295 3 R C -1.027 175.299 176.300 0.043 0.000 0.963 3 R CA -0.301 55.828 56.100 0.047 0.000 0.883 3 R CB 2.248 32.569 30.300 0.035 0.000 1.171 3 R HN 0.464 nan 8.270 nan 0.000 0.450 4 T N 2.087 116.667 114.554 0.043 0.000 2.916 4 T HA 0.406 4.756 4.350 -0.001 0.000 0.292 4 T C -1.475 173.278 174.700 0.089 0.000 1.055 4 T CA -0.675 61.454 62.100 0.047 0.000 1.009 4 T CB 1.137 69.997 68.868 -0.013 0.000 1.118 4 T HN 0.204 nan 8.240 nan 0.000 0.497 5 L N 4.755 126.053 121.223 0.125 0.000 2.282 5 L HA 0.701 5.041 4.340 -0.001 0.000 0.288 5 L C -1.159 175.812 176.870 0.169 0.000 1.033 5 L CA -0.472 54.471 54.840 0.173 0.000 0.807 5 L CB 1.098 43.320 42.059 0.271 0.000 1.209 5 L HN 0.476 nan 8.230 nan 0.000 0.423 6 V N 6.419 126.415 119.914 0.138 0.000 2.555 6 V HA 0.477 4.596 4.120 -0.001 0.000 0.302 6 V C 0.003 176.116 176.094 0.033 0.000 1.038 6 V CA -0.651 61.732 62.300 0.139 0.000 0.887 6 V CB 2.261 34.238 31.823 0.257 0.000 0.991 6 V HN 0.590 nan 8.190 nan 0.000 0.434 7 L N 5.366 126.611 121.223 0.037 0.000 2.313 7 L HA 0.551 4.890 4.340 -0.001 0.000 0.283 7 L C -0.727 176.147 176.870 0.006 0.000 1.013 7 L CA -0.683 54.080 54.840 -0.128 0.000 0.816 7 L CB 1.824 43.692 42.059 -0.318 0.000 1.236 7 L HN 0.401 nan 8.230 nan 0.000 0.419 8 I N 3.949 124.535 120.570 0.027 0.000 2.291 8 I HA 0.204 4.373 4.170 -0.001 0.000 0.292 8 I C 0.534 176.741 176.117 0.149 0.000 1.064 8 I CA -0.280 61.082 61.300 0.104 0.000 1.269 8 I CB 0.655 38.733 38.000 0.129 0.000 1.418 8 I HN 0.572 nan 8.210 nan 0.000 0.485 9 K N 7.595 128.069 120.400 0.123 0.000 2.138 9 K HA 0.205 4.524 4.320 -0.001 0.000 0.251 9 K C -1.443 175.249 176.600 0.154 0.000 1.015 9 K CA -1.318 55.014 56.287 0.075 0.000 0.917 9 K CB 0.369 32.955 32.500 0.144 0.000 1.021 9 K HN 0.181 nan 8.250 nan 0.000 0.485 10 P HA -0.222 nan 4.420 nan 0.000 0.217 10 P C 0.532 177.962 177.300 0.216 0.000 1.148 10 P CA 1.408 64.510 63.100 0.003 0.000 0.828 10 P CB 0.057 31.555 31.700 -0.337 0.000 0.783 11 D N -0.563 120.023 120.400 0.309 0.000 2.269 11 D HA -0.081 4.559 4.640 -0.001 0.000 0.208 11 D C 1.711 178.135 176.300 0.208 0.000 0.963 11 D CA 1.137 55.328 54.000 0.319 0.000 0.864 11 D CB -0.938 40.084 40.800 0.370 0.000 0.936 11 D HN 0.108 nan 8.370 nan 0.000 0.505 12 A N 0.217 123.151 122.820 0.189 0.000 1.898 12 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 12 A C 2.003 179.588 177.584 0.001 0.000 1.181 12 A CA 0.802 52.874 52.037 0.058 0.000 0.620 12 A CB -0.991 18.001 19.000 -0.012 0.000 0.819 12 A HN 0.184 nan 8.150 nan 0.000 0.442 13 F N -0.234 119.759 119.950 0.071 0.000 2.163 13 F HA -0.065 4.462 4.527 -0.001 0.000 0.297 13 F C 2.367 178.205 175.800 0.065 0.000 1.094 13 F CA 1.601 59.645 58.000 0.073 0.000 1.290 13 F CB -0.339 38.712 39.000 0.085 0.000 1.017 13 F HN 0.310 nan 8.300 nan 0.000 0.483 14 E N 0.788 121.141 120.200 0.255 0.000 2.153 14 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 14 E C 1.644 178.311 176.600 0.111 0.000 0.988 14 E CA 1.381 57.880 56.400 0.165 0.000 0.811 14 E CB -0.095 29.697 29.700 0.154 0.000 0.746 14 E HN 0.272 nan 8.360 nan 0.000 0.466 15 R N -0.526 120.030 120.500 0.094 0.000 2.393 15 R HA 0.267 4.607 4.340 -0.001 0.000 0.244 15 R C -0.123 176.195 176.300 0.029 0.000 0.920 15 R CA 0.581 56.715 56.100 0.056 0.000 1.076 15 R CB 0.386 30.715 30.300 0.049 0.000 1.119 15 R HN -0.054 nan 8.270 nan 0.000 0.524 16 S N 0.797 116.512 115.700 0.025 0.000 3.631 16 S HA -0.135 4.334 4.470 -0.001 0.000 0.366 16 S C 0.383 174.958 174.600 -0.043 0.000 0.993 16 S CA 0.474 58.666 58.200 -0.012 0.000 1.167 16 S CB -1.191 62.012 63.200 0.006 0.000 0.909 16 S HN 0.417 nan 8.310 nan 0.000 0.478 17 L N -0.429 120.755 121.223 -0.065 0.000 2.910 17 L HA 0.173 4.513 4.340 -0.001 0.000 0.252 17 L C 1.776 178.582 176.870 -0.107 0.000 1.195 17 L CA -0.106 54.697 54.840 -0.061 0.000 1.003 17 L CB 0.288 42.331 42.059 -0.026 0.000 1.328 17 L HN 0.314 nan 8.230 nan 0.000 0.540 18 V N 0.537 120.331 119.914 -0.201 0.000 2.237 18 V HA -0.312 3.808 4.120 -0.001 0.000 0.245 18 V C 2.730 178.747 176.094 -0.128 0.000 1.046 18 V CA 2.223 64.364 62.300 -0.266 0.000 1.007 18 V CB -0.695 30.833 31.823 -0.492 0.000 0.638 18 V HN 0.563 nan 8.190 nan 0.000 0.445 19 A N 0.043 122.806 122.820 -0.096 0.000 1.902 19 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 19 A C 2.190 179.759 177.584 -0.026 0.000 1.181 19 A CA 2.127 54.137 52.037 -0.045 0.000 0.623 19 A CB -0.611 18.367 19.000 -0.036 0.000 0.818 19 A HN 0.610 nan 8.150 nan 0.000 0.443 20 E N 0.520 120.701 120.200 -0.032 0.000 2.065 20 E HA -0.214 4.136 4.350 -0.001 0.000 0.201 20 E C 1.681 178.273 176.600 -0.013 0.000 1.016 20 E CA 2.043 58.432 56.400 -0.019 0.000 0.818 20 E CB -0.445 29.242 29.700 -0.020 0.000 0.749 20 E HN 0.653 nan 8.360 nan 0.000 0.453 21 I N -0.241 120.318 120.570 -0.018 0.000 2.113 21 I HA -0.282 3.887 4.170 -0.001 0.000 0.238 21 I C 2.651 178.772 176.117 0.007 0.000 1.070 21 I CA 1.502 62.798 61.300 -0.007 0.000 1.332 21 I CB -0.381 37.617 38.000 -0.004 0.000 1.044 21 I HN 0.195 nan 8.210 nan 0.000 0.402 22 M N 0.611 120.229 119.600 0.029 0.000 2.267 22 M HA -0.153 4.327 4.480 -0.001 0.000 0.263 22 M C 2.248 178.580 176.300 0.054 0.000 1.063 22 M CA 1.866 57.215 55.300 0.082 0.000 1.090 22 M CB -0.782 31.881 32.600 0.104 0.000 1.392 22 M HN 0.418 nan 8.290 nan 0.000 0.422 23 G N 0.107 108.922 108.800 0.024 0.000 2.408 23 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 23 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 23 G C 1.617 176.521 174.900 0.008 0.000 1.150 23 G CA 0.410 45.520 45.100 0.017 0.000 0.776 23 G HN 0.385 nan 8.290 nan 0.000 0.542 24 R N -0.222 120.276 120.500 -0.003 0.000 2.115 24 R HA 0.118 4.457 4.340 -0.001 0.000 0.230 24 R C 2.424 178.719 176.300 -0.009 0.000 1.111 24 R CA 0.832 56.928 56.100 -0.007 0.000 0.976 24 R CB -0.239 30.054 30.300 -0.012 0.000 0.870 24 R HN 0.396 nan 8.270 nan 0.000 0.445 25 I N -0.010 120.536 120.570 -0.040 0.000 2.480 25 I HA -0.153 4.016 4.170 -0.001 0.000 0.251 25 I C 2.413 178.537 176.117 0.011 0.000 1.124 25 I CA 0.883 62.136 61.300 -0.079 0.000 1.444 25 I CB -0.203 37.550 38.000 -0.412 0.000 1.098 25 I HN 0.219 nan 8.210 nan 0.000 0.428 26 E N 1.831 122.046 120.200 0.025 0.000 2.110 26 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 26 E C 1.964 178.576 176.600 0.019 0.000 0.988 26 E CA 1.163 57.599 56.400 0.060 0.000 0.804 26 E CB 0.171 29.913 29.700 0.070 0.000 0.745 26 E HN 0.389 nan 8.360 nan 0.000 0.458 27 K N 0.107 120.510 120.400 0.005 0.000 2.288 27 K HA -0.100 4.220 4.320 -0.001 0.000 0.201 27 K C 1.851 178.424 176.600 -0.044 0.000 1.048 27 K CA 0.769 57.046 56.287 -0.016 0.000 0.956 27 K CB 0.087 32.581 32.500 -0.011 0.000 0.746 27 K HN -0.129 nan 8.250 nan 0.000 0.461 28 K N 1.188 121.561 120.400 -0.044 0.000 2.487 28 K HA -0.002 4.318 4.320 -0.001 0.000 0.192 28 K C 0.028 176.420 176.600 -0.347 0.000 1.027 28 K CA 0.383 56.596 56.287 -0.123 0.000 1.054 28 K CB -0.224 32.288 32.500 0.020 0.000 0.824 28 K HN 0.181 nan 8.250 nan 0.000 0.510 29 N N -1.157 117.405 118.700 -0.230 0.000 2.937 29 N HA -0.180 4.559 4.740 -0.001 0.000 0.248 29 N C -1.212 174.126 175.510 -0.285 0.000 1.069 29 N CA -0.085 52.819 53.050 -0.244 0.000 0.822 29 N CB -1.185 37.142 38.487 -0.266 0.000 1.122 29 N HN 0.067 nan 8.380 nan 0.000 0.554 30 F N 1.666 121.605 119.950 -0.018 0.000 2.410 30 F HA 0.376 4.902 4.527 -0.001 0.000 0.348 30 F C 0.904 176.782 175.800 0.130 0.000 1.106 30 F CA -0.195 57.818 58.000 0.022 0.000 1.163 30 F CB 0.845 39.793 39.000 -0.088 0.000 1.129 30 F HN -0.248 nan 8.300 nan 0.000 0.516 31 K N 4.491 125.098 120.400 0.344 0.000 2.159 31 K HA 0.465 4.784 4.320 -0.001 0.000 0.266 31 K C -0.342 176.402 176.600 0.239 0.000 0.975 31 K CA -0.527 55.905 56.287 0.241 0.000 0.865 31 K CB 1.901 34.477 32.500 0.127 0.000 1.087 31 K HN 0.554 nan 8.250 nan 0.000 0.446 32 I N 2.057 122.698 120.570 0.118 0.000 2.588 32 I HA -0.051 4.118 4.170 -0.001 0.000 0.283 32 I C 1.502 177.570 176.117 -0.082 0.000 1.119 32 I CA -0.134 61.106 61.300 -0.100 0.000 1.419 32 I CB 0.600 38.519 38.000 -0.136 0.000 1.394 32 I HN 0.421 nan 8.210 nan 0.000 0.562 33 V N 0.430 120.253 119.914 -0.150 0.000 3.562 33 V HA 0.364 4.484 4.120 -0.001 0.000 0.270 33 V C 0.450 176.419 176.094 -0.209 0.000 1.418 33 V CA 0.146 62.368 62.300 -0.130 0.000 1.033 33 V CB 0.460 32.225 31.823 -0.097 0.000 0.820 33 V HN 0.647 nan 8.190 nan 0.000 0.441 34 S N 0.964 116.469 115.700 -0.325 0.000 2.533 34 S HA 0.824 5.293 4.470 -0.001 0.000 0.271 34 S C -1.025 173.367 174.600 -0.347 0.000 1.143 34 S CA -0.357 57.558 58.200 -0.475 0.000 0.891 34 S CB 2.252 64.814 63.200 -1.062 0.000 1.105 34 S HN 0.521 nan 8.310 nan 0.000 0.468 35 M N 2.895 122.461 119.600 -0.058 0.000 2.365 35 M HA 0.543 5.023 4.480 -0.001 0.000 0.287 35 M C -2.239 174.243 176.300 0.303 0.000 1.154 35 M CA -0.306 55.092 55.300 0.162 0.000 0.941 35 M CB 1.803 34.428 32.600 0.042 0.000 1.704 35 M HN 0.623 nan 8.290 nan 0.000 0.479 36 K N 3.663 124.266 120.400 0.339 0.000 2.513 36 K HA 0.461 4.781 4.320 -0.001 0.000 0.251 36 K C -2.217 174.400 176.600 0.028 0.000 0.939 36 K CA -0.571 55.771 56.287 0.092 0.000 0.793 36 K CB 1.832 34.278 32.500 -0.090 0.000 1.241 36 K HN 0.650 nan 8.250 nan 0.000 0.431 37 F N 4.363 124.193 119.950 -0.200 0.000 2.410 37 F HA 0.506 5.032 4.527 -0.001 0.000 0.349 37 F C -1.463 174.165 175.800 -0.287 0.000 1.117 37 F CA -0.440 57.497 58.000 -0.105 0.000 1.104 37 F CB 0.638 39.622 39.000 -0.027 0.000 1.122 37 F HN 0.449 nan 8.300 nan 0.000 0.483 38 W N 5.599 126.369 121.300 -0.882 0.000 2.318 38 W HA 0.331 4.990 4.660 -0.001 0.000 0.315 38 W C 1.122 176.969 176.519 -1.119 0.000 1.033 38 W CA -0.613 56.288 57.345 -0.741 0.000 1.275 38 W CB 1.372 30.613 29.460 -0.366 0.000 1.250 38 W HN 0.651 nan 8.180 nan 0.000 0.421 39 S N 1.369 116.632 115.700 -0.728 0.000 2.419 39 S HA -0.128 4.342 4.470 -0.001 0.000 0.233 39 S C 0.625 175.070 174.600 -0.260 0.000 1.016 39 S CA 0.954 58.891 58.200 -0.438 0.000 0.974 39 S CB 0.095 63.245 63.200 -0.084 0.000 0.786 39 S HN 0.483 nan 8.310 nan 0.000 0.492 40 K N 0.431 120.744 120.400 -0.146 0.000 2.670 40 K HA 0.516 4.835 4.320 -0.001 0.000 0.274 40 K C -1.120 175.474 176.600 -0.009 0.000 1.068 40 K CA -0.258 55.971 56.287 -0.096 0.000 0.967 40 K CB 1.307 33.764 32.500 -0.073 0.000 1.297 40 K HN 0.255 nan 8.250 nan 0.000 0.477 41 A N 4.675 127.452 122.820 -0.071 0.000 2.498 41 A HA 0.328 4.647 4.320 -0.001 0.000 0.239 41 A C -2.285 175.214 177.584 -0.141 0.000 1.068 41 A CA -0.778 51.166 52.037 -0.156 0.000 0.766 41 A CB -0.375 18.438 19.000 -0.312 0.000 1.003 41 A HN 0.444 nan 8.150 nan 0.000 0.497 42 P HA 0.137 nan 4.420 nan 0.000 0.267 42 P C 0.799 178.000 177.300 -0.166 0.000 1.205 42 P CA -0.165 62.859 63.100 -0.127 0.000 0.765 42 P CB 0.595 32.222 31.700 -0.122 0.000 0.828 43 R N 4.703 125.136 120.500 -0.112 0.000 2.119 43 R HA -0.241 4.099 4.340 -0.001 0.000 0.246 43 R C 1.822 178.058 176.300 -0.108 0.000 1.146 43 R CA 2.363 58.403 56.100 -0.101 0.000 0.962 43 R CB -0.716 29.544 30.300 -0.068 0.000 0.863 43 R HN 0.559 nan 8.270 nan 0.000 0.442 44 N N 0.260 118.892 118.700 -0.114 0.000 2.270 44 N HA -0.155 4.584 4.740 -0.001 0.000 0.181 44 N C 1.745 177.147 175.510 -0.181 0.000 1.016 44 N CA 1.452 54.438 53.050 -0.107 0.000 0.870 44 N CB -0.463 37.970 38.487 -0.090 0.000 0.979 44 N HN 0.347 nan 8.380 nan 0.000 0.431 45 L N 0.191 121.226 121.223 -0.313 0.000 2.046 45 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 45 L C 2.305 178.909 176.870 -0.443 0.000 1.077 45 L CA 0.795 55.303 54.840 -0.554 0.000 0.747 45 L CB -0.350 41.131 42.059 -0.963 0.000 0.896 45 L HN 0.079 nan 8.230 nan 0.000 0.432 46 I N 0.167 120.576 120.570 -0.269 0.000 2.179 46 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 46 I C 2.487 178.650 176.117 0.076 0.000 1.088 46 I CA 1.562 62.822 61.300 -0.067 0.000 1.357 46 I CB -1.047 36.929 38.000 -0.041 0.000 1.051 46 I HN 0.361 nan 8.210 nan 0.000 0.409 47 E N 0.186 120.418 120.200 0.054 0.000 2.153 47 E HA -0.276 4.073 4.350 -0.001 0.000 0.194 47 E C 2.082 178.824 176.600 0.238 0.000 0.988 47 E CA 1.111 57.652 56.400 0.234 0.000 0.811 47 E CB -0.111 29.712 29.700 0.205 0.000 0.746 47 E HN 0.572 nan 8.360 nan 0.000 0.466 48 Q N 0.266 120.101 119.800 0.058 0.000 2.137 48 Q HA -0.185 4.155 4.340 -0.001 0.000 0.198 48 Q C 2.034 178.037 176.000 0.005 0.000 0.960 48 Q CA 1.339 57.145 55.803 0.006 0.000 0.847 48 Q CB -0.171 28.512 28.738 -0.092 0.000 0.915 48 Q HN 0.305 nan 8.270 nan 0.000 0.448 49 H N -0.702 118.281 119.070 -0.145 0.000 2.353 49 H HA -0.171 4.384 4.556 -0.001 0.000 0.298 49 H C 0.147 175.388 175.328 -0.144 0.000 1.103 49 H CA 2.081 58.011 56.048 -0.197 0.000 1.293 49 H CB -0.028 29.566 29.762 -0.280 0.000 1.372 49 H HN 0.418 nan 8.280 nan 0.000 0.501 50 Y N 0.875 121.314 120.300 0.232 0.000 2.811 50 Y HA 0.104 4.654 4.550 -0.001 0.000 0.330 50 Y C 1.659 177.769 175.900 0.350 0.000 1.081 50 Y CA -0.429 57.888 58.100 0.363 0.000 1.408 50 Y CB 0.211 38.971 38.460 0.499 0.000 1.235 50 Y HN 0.331 nan 8.280 nan 0.000 0.529 51 K N -0.642 119.905 120.400 0.244 0.000 2.211 51 K HA -0.223 4.097 4.320 -0.001 0.000 0.204 51 K C 1.114 177.697 176.600 -0.028 0.000 1.047 51 K CA 1.850 58.192 56.287 0.091 0.000 0.935 51 K CB 0.075 32.586 32.500 0.019 0.000 0.728 51 K HN 0.164 nan 8.250 nan 0.000 0.452 52 E N 0.583 120.763 120.200 -0.032 0.000 2.268 52 E HA -0.082 4.267 4.350 -0.001 0.000 0.195 52 E C 1.017 177.430 176.600 -0.312 0.000 0.995 52 E CA 0.876 57.155 56.400 -0.203 0.000 0.836 52 E CB 0.045 29.580 29.700 -0.276 0.000 0.763 52 E HN 0.500 nan 8.360 nan 0.000 0.491 53 H N -1.302 117.775 119.070 0.010 0.000 2.520 53 H HA 0.178 4.733 4.556 -0.001 0.000 0.284 53 H C 1.663 176.689 175.328 -0.504 0.000 1.037 53 H CA 0.746 56.757 56.048 -0.061 0.000 1.168 53 H CB 0.351 30.252 29.762 0.232 0.000 1.497 53 H HN 0.145 nan 8.280 nan 0.000 0.547 54 S N 0.712 115.947 115.700 -0.775 0.000 2.419 54 S HA -0.130 4.339 4.470 -0.001 0.000 0.235 54 S C 1.401 175.495 174.600 -0.843 0.000 1.019 54 S CA 1.024 58.285 58.200 -1.564 0.000 0.982 54 S CB 0.105 62.785 63.200 -0.866 0.000 0.789 54 S HN 0.242 nan 8.310 nan 0.000 0.490 55 E N 0.828 120.758 120.200 -0.450 0.000 2.481 55 E HA 0.246 4.596 4.350 -0.001 0.000 0.198 55 E C 0.120 176.590 176.600 -0.218 0.000 1.027 55 E CA 0.057 56.299 56.400 -0.263 0.000 0.900 55 E CB -0.013 29.578 29.700 -0.182 0.000 0.993 55 E HN 0.605 nan 8.360 nan 0.000 0.482 56 Q N 0.382 120.008 119.800 -0.290 0.000 2.312 56 Q HA 0.122 4.462 4.340 -0.001 0.000 0.236 56 Q C 1.438 177.234 176.000 -0.340 0.000 0.965 56 Q CA 0.049 55.629 55.803 -0.371 0.000 0.894 56 Q CB 1.347 29.657 28.738 -0.714 0.000 1.225 56 Q HN 0.103 nan 8.270 nan 0.000 0.478 57 S N 0.725 116.269 115.700 -0.259 0.000 2.399 57 S HA -0.190 4.279 4.470 -0.001 0.000 0.231 57 S C 1.514 176.095 174.600 -0.031 0.000 1.022 57 S CA 1.553 59.703 58.200 -0.083 0.000 0.983 57 S CB -0.461 62.748 63.200 0.015 0.000 0.803 57 S HN 0.687 nan 8.310 nan 0.000 0.480 58 Y N -1.102 119.243 120.300 0.076 0.000 2.466 58 Y HA 0.435 4.985 4.550 -0.001 0.000 0.272 58 Y C 1.700 177.639 175.900 0.065 0.000 1.169 58 Y CA -1.224 56.900 58.100 0.040 0.000 1.285 58 Y CB -0.959 37.494 38.460 -0.011 0.000 1.078 58 Y HN 0.201 nan 8.280 nan 0.000 0.523 59 F N 2.258 122.081 119.950 -0.212 0.000 2.063 59 F HA -0.326 4.200 4.527 -0.001 0.000 0.298 59 F C 1.809 177.618 175.800 0.015 0.000 1.109 59 F CA 2.119 60.066 58.000 -0.089 0.000 1.212 59 F CB -0.187 38.740 39.000 -0.120 0.000 0.973 59 F HN 0.088 nan 8.300 nan 0.000 0.480 60 N N 0.685 119.384 118.700 -0.002 0.000 2.120 60 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 60 N C 1.366 176.835 175.510 -0.069 0.000 1.024 60 N CA 1.677 54.680 53.050 -0.079 0.000 0.852 60 N CB -0.739 37.759 38.487 0.018 0.000 1.003 60 N HN 0.357 nan 8.380 nan 0.000 0.424 61 D N 0.418 120.819 120.400 0.001 0.000 2.144 61 D HA -0.102 4.538 4.640 -0.001 0.000 0.199 61 D C 2.023 178.344 176.300 0.035 0.000 0.984 61 D CA 0.315 54.329 54.000 0.024 0.000 0.834 61 D CB -0.328 40.495 40.800 0.039 0.000 0.955 61 D HN 0.147 nan 8.370 nan 0.000 0.465 62 L N 0.572 121.800 121.223 0.009 0.000 2.046 62 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 62 L C 2.074 178.936 176.870 -0.014 0.000 1.077 62 L CA 1.645 56.484 54.840 -0.002 0.000 0.747 62 L CB -0.587 41.423 42.059 -0.083 0.000 0.896 62 L HN 0.035 nan 8.230 nan 0.000 0.432 63 C N -0.260 118.939 119.300 -0.168 0.000 2.466 63 C HA -0.073 4.386 4.460 -0.001 0.000 0.278 63 C C 2.330 177.274 174.990 -0.076 0.000 1.288 63 C CA 0.472 59.393 59.018 -0.162 0.000 1.722 63 C CB -1.074 26.465 27.740 -0.334 0.000 2.017 63 C HN 0.561 nan 8.230 nan 0.000 0.488 64 D N 0.442 120.814 120.400 -0.046 0.000 2.133 64 D HA -0.174 4.466 4.640 -0.001 0.000 0.195 64 D C 1.715 178.042 176.300 0.044 0.000 0.997 64 D CA 1.290 55.288 54.000 -0.004 0.000 0.840 64 D CB -0.578 40.232 40.800 0.017 0.000 0.947 64 D HN 0.597 nan 8.370 nan 0.000 0.452 65 F N 0.504 120.424 119.950 -0.051 0.000 2.186 65 F HA -0.167 4.360 4.527 -0.001 0.000 0.299 65 F C 2.095 177.881 175.800 -0.024 0.000 1.090 65 F CA 0.948 58.929 58.000 -0.032 0.000 1.307 65 F CB 0.018 38.999 39.000 -0.032 0.000 1.019 65 F HN -0.182 nan 8.300 nan 0.000 0.489 66 M N 0.666 120.091 119.600 -0.291 0.000 2.460 66 M HA -0.020 4.460 4.480 -0.001 0.000 0.263 66 M C 1.774 177.896 176.300 -0.297 0.000 1.071 66 M CA 1.083 56.158 55.300 -0.375 0.000 1.096 66 M CB -0.964 31.576 32.600 -0.101 0.000 1.408 66 M HN 0.288 nan 8.290 nan 0.000 0.463 67 V N -2.697 117.092 119.914 -0.207 0.000 3.319 67 V HA 0.192 4.311 4.120 -0.001 0.000 0.317 67 V C 1.550 177.559 176.094 -0.140 0.000 1.411 67 V CA 0.630 62.833 62.300 -0.162 0.000 1.112 67 V CB -0.807 30.948 31.823 -0.113 0.000 1.031 67 V HN 0.387 nan 8.190 nan 0.000 0.448 68 S N -0.310 115.296 115.700 -0.158 0.000 2.558 68 S HA 0.565 5.034 4.470 -0.001 0.000 0.217 68 S C 0.900 175.442 174.600 -0.098 0.000 0.975 68 S CA 0.511 58.659 58.200 -0.087 0.000 0.912 68 S CB 0.146 63.341 63.200 -0.009 0.000 0.776 68 S HN 1.200 nan 8.310 nan 0.000 0.526 69 G N 0.560 109.257 108.800 -0.172 0.000 2.600 69 G HA2 0.598 4.558 3.960 -0.001 0.000 0.293 69 G HA3 0.598 4.558 3.960 -0.001 0.000 0.293 69 G C -3.585 171.138 174.900 -0.295 0.000 1.408 69 G CA -1.423 43.571 45.100 -0.177 0.000 0.782 69 G HN 0.056 nan 8.290 nan 0.000 0.482 70 P HA 0.504 nan 4.420 nan 0.000 0.272 70 P C -0.260 176.626 177.300 -0.690 0.000 1.240 70 P CA -0.265 62.407 63.100 -0.712 0.000 0.791 70 P CB 0.894 31.982 31.700 -1.021 0.000 0.978 71 I N -2.609 117.671 120.570 -0.483 0.000 3.095 71 I HA 0.619 4.788 4.170 -0.001 0.000 0.310 71 I C -1.368 174.808 176.117 0.098 0.000 1.196 71 I CA -1.381 59.852 61.300 -0.113 0.000 0.985 71 I CB 2.327 40.196 38.000 -0.219 0.000 1.250 71 I HN 0.076 nan 8.210 nan 0.000 0.446 72 I N 3.092 123.815 120.570 0.255 0.000 2.418 72 I HA 0.331 4.501 4.170 -0.001 0.000 0.287 72 I C -0.127 176.037 176.117 0.079 0.000 1.008 72 I CA -0.564 60.904 61.300 0.280 0.000 1.104 72 I CB 2.180 40.396 38.000 0.361 0.000 1.264 72 I HN 0.741 nan 8.210 nan 0.000 0.438 73 S N 7.423 123.185 115.700 0.104 0.000 2.457 73 S HA 0.779 5.249 4.470 -0.001 0.000 0.289 73 S C -0.659 174.081 174.600 0.232 0.000 1.163 73 S CA -0.550 57.623 58.200 -0.045 0.000 1.078 73 S CB 0.918 63.990 63.200 -0.213 0.000 0.987 73 S HN 0.482 nan 8.310 nan 0.000 0.482 74 I N 2.686 123.312 120.570 0.093 0.000 2.569 74 I HA 0.347 4.516 4.170 -0.001 0.000 0.290 74 I C -1.019 174.997 176.117 -0.168 0.000 1.088 74 I CA -1.196 60.054 61.300 -0.083 0.000 1.047 74 I CB 2.390 40.205 38.000 -0.309 0.000 1.237 74 I HN 0.392 nan 8.210 nan 0.000 0.421 75 V N 6.249 125.978 119.914 -0.307 0.000 2.364 75 V HA 0.308 4.427 4.120 -0.001 0.000 0.272 75 V C -0.691 175.227 176.094 -0.294 0.000 1.036 75 V CA -0.424 61.732 62.300 -0.240 0.000 0.880 75 V CB 0.530 32.179 31.823 -0.289 0.000 0.991 75 V HN 0.435 nan 8.190 nan 0.000 0.460 76 Y N 2.834 123.105 120.300 -0.047 0.000 2.361 76 Y HA 0.514 5.064 4.550 -0.001 0.000 0.332 76 Y C 0.461 176.353 175.900 -0.013 0.000 1.101 76 Y CA -0.336 57.742 58.100 -0.035 0.000 1.137 76 Y CB 1.641 40.037 38.460 -0.107 0.000 1.207 76 Y HN 0.601 nan 8.280 nan 0.000 0.463 77 E N 1.790 122.134 120.200 0.240 0.000 2.222 77 E HA 0.711 5.060 4.350 -0.001 0.000 0.267 77 E C -0.857 175.934 176.600 0.319 0.000 0.884 77 E CA -0.660 55.856 56.400 0.194 0.000 0.764 77 E CB 1.698 31.465 29.700 0.112 0.000 1.169 77 E HN 0.882 nan 8.360 nan 0.000 0.413 78 G N 1.126 110.113 108.800 0.312 0.000 2.387 78 G HA2 0.122 4.082 3.960 -0.001 0.000 0.294 78 G HA3 0.122 4.082 3.960 -0.001 0.000 0.294 78 G C -0.982 174.079 174.900 0.268 0.000 1.509 78 G CA -0.566 44.749 45.100 0.359 0.000 0.806 78 G HN 0.348 nan 8.290 nan 0.000 0.546 79 T N 0.356 115.010 114.554 0.167 0.000 2.761 79 T HA 0.358 4.707 4.350 -0.001 0.000 0.287 79 T C 0.377 175.175 174.700 0.163 0.000 0.931 79 T CA 1.361 63.532 62.100 0.119 0.000 1.164 79 T CB -0.443 68.457 68.868 0.054 0.000 0.876 79 T HN 0.694 nan 8.240 nan 0.000 0.534 80 D N 2.548 123.028 120.400 0.134 0.000 2.809 80 D HA -0.175 4.465 4.640 -0.001 0.000 0.234 80 D C 1.030 177.411 176.300 0.136 0.000 1.111 80 D CA 0.780 54.849 54.000 0.114 0.000 0.726 80 D CB -1.219 39.638 40.800 0.096 0.000 1.089 80 D HN 0.767 nan 8.370 nan 0.000 0.436 81 A N -0.181 122.709 122.820 0.116 0.000 1.933 81 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 81 A C 2.370 179.837 177.584 -0.194 0.000 1.175 81 A CA 1.409 53.381 52.037 -0.109 0.000 0.628 81 A CB -0.245 18.679 19.000 -0.128 0.000 0.814 81 A HN 0.482 nan 8.150 nan 0.000 0.444 82 I N 0.552 121.079 120.570 -0.073 0.000 2.090 82 I HA -0.285 3.884 4.170 -0.001 0.000 0.236 82 I C 2.983 179.063 176.117 -0.062 0.000 1.064 82 I CA 1.853 63.114 61.300 -0.064 0.000 1.324 82 I CB -0.508 37.482 38.000 -0.016 0.000 1.044 82 I HN 0.501 nan 8.210 nan 0.000 0.399 83 S N 0.857 116.543 115.700 -0.023 0.000 2.382 83 S HA -0.175 4.295 4.470 -0.001 0.000 0.228 83 S C 1.950 176.543 174.600 -0.011 0.000 1.027 83 S CA 0.947 59.141 58.200 -0.010 0.000 0.991 83 S CB -0.430 62.777 63.200 0.012 0.000 0.823 83 S HN 0.375 nan 8.310 nan 0.000 0.469 84 K N 0.962 121.364 120.400 0.004 0.000 2.025 84 K HA 0.142 4.462 4.320 -0.001 0.000 0.207 84 K C 2.133 178.715 176.600 -0.029 0.000 1.049 84 K CA 1.572 57.887 56.287 0.046 0.000 0.933 84 K CB -0.406 32.228 32.500 0.223 0.000 0.714 84 K HN 0.394 nan 8.250 nan 0.000 0.438 85 I N 0.938 121.399 120.570 -0.181 0.000 2.394 85 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 85 I C 2.346 178.386 176.117 -0.128 0.000 1.136 85 I CA 0.755 61.916 61.300 -0.232 0.000 1.425 85 I CB -0.139 37.621 38.000 -0.400 0.000 1.079 85 I HN 0.125 nan 8.210 nan 0.000 0.425 86 R N 0.582 121.022 120.500 -0.100 0.000 2.105 86 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 86 R C 2.290 178.567 176.300 -0.039 0.000 1.135 86 R CA 1.263 57.324 56.100 -0.066 0.000 0.967 86 R CB -0.705 29.567 30.300 -0.048 0.000 0.861 86 R HN 0.246 nan 8.270 nan 0.000 0.442 87 R N 0.714 121.198 120.500 -0.027 0.000 2.066 87 R HA -0.053 4.287 4.340 -0.001 0.000 0.232 87 R C 2.109 178.402 176.300 -0.010 0.000 1.131 87 R CA 1.017 57.111 56.100 -0.009 0.000 0.955 87 R CB -0.784 29.520 30.300 0.007 0.000 0.851 87 R HN 0.039 nan 8.270 nan 0.000 0.432 88 L N 1.240 122.454 121.223 -0.015 0.000 2.079 88 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 88 L C 2.427 179.283 176.870 -0.023 0.000 1.081 88 L CA 1.890 56.720 54.840 -0.016 0.000 0.752 88 L CB -1.075 40.969 42.059 -0.026 0.000 0.896 88 L HN 0.423 nan 8.230 nan 0.000 0.433 89 Q N -0.515 119.265 119.800 -0.034 0.000 1.993 89 Q HA 0.026 4.365 4.340 -0.001 0.000 0.202 89 Q C 0.753 176.746 176.000 -0.013 0.000 0.984 89 Q CA 1.136 56.923 55.803 -0.026 0.000 0.837 89 Q CB 0.018 28.735 28.738 -0.036 0.000 0.902 89 Q HN 0.511 nan 8.270 nan 0.000 0.423 90 G N 1.055 109.848 108.800 -0.012 0.000 2.663 90 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.686 90 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.686 90 G C -0.925 173.972 174.900 -0.005 0.000 1.246 90 G CA -0.248 44.848 45.100 -0.007 0.000 0.795 90 G HN 0.496 nan 8.290 nan 0.000 0.627 91 N N -0.196 118.501 118.700 -0.005 0.000 2.395 91 N HA 0.108 4.847 4.740 -0.001 0.000 0.246 91 N C 1.990 177.495 175.510 -0.009 0.000 1.246 91 N CA 0.882 53.929 53.050 -0.004 0.000 0.879 91 N CB 0.575 39.059 38.487 -0.005 0.000 1.098 91 N HN 0.644 nan 8.380 nan 0.000 0.444 92 T N 0.781 115.329 114.554 -0.011 0.000 2.788 92 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 92 T C 0.926 175.600 174.700 -0.043 0.000 1.044 92 T CA 0.750 62.834 62.100 -0.026 0.000 1.139 92 T CB -0.213 68.632 68.868 -0.038 0.000 0.867 92 T HN 0.483 nan 8.240 nan 0.000 0.454 93 N N 1.891 120.569 118.700 -0.036 0.000 2.444 93 N HA 0.128 4.867 4.740 -0.001 0.000 0.271 93 N C -2.237 173.254 175.510 -0.031 0.000 1.069 93 N CA -2.113 50.914 53.050 -0.039 0.000 0.965 93 N CB 1.825 40.294 38.487 -0.030 0.000 1.092 93 N HN -0.065 nan 8.380 nan 0.000 0.476 94 P HA -0.055 nan 4.420 nan 0.000 0.221 94 P C 1.216 178.503 177.300 -0.021 0.000 1.145 94 P CA 0.967 64.050 63.100 -0.028 0.000 0.795 94 P CB 0.350 32.030 31.700 -0.033 0.000 0.775 95 L N -2.069 119.142 121.223 -0.021 0.000 2.395 95 L HA 0.043 4.382 4.340 -0.001 0.000 0.218 95 L C 2.085 178.948 176.870 -0.011 0.000 1.130 95 L CA 1.060 55.891 54.840 -0.015 0.000 0.826 95 L CB -0.473 41.578 42.059 -0.015 0.000 0.941 95 L HN -0.027 nan 8.230 nan 0.000 0.451 96 A N -1.081 121.732 122.820 -0.012 0.000 2.211 96 A HA 0.126 4.445 4.320 -0.001 0.000 0.208 96 A C 1.134 178.714 177.584 -0.007 0.000 1.250 96 A CA 0.112 52.144 52.037 -0.008 0.000 0.935 96 A CB 0.099 19.095 19.000 -0.007 0.000 0.982 96 A HN 0.290 nan 8.150 nan 0.000 0.490 97 S N 0.978 116.673 115.700 -0.010 0.000 2.516 97 S HA 0.554 5.023 4.470 -0.001 0.000 0.282 97 S C 0.286 174.882 174.600 -0.007 0.000 1.286 97 S CA -0.023 58.173 58.200 -0.008 0.000 1.066 97 S CB 0.822 64.016 63.200 -0.010 0.000 0.884 97 S HN 0.992 nan 8.310 nan 0.000 0.491 98 A N 4.623 127.440 122.820 -0.005 0.000 2.354 98 A HA 0.639 4.958 4.320 -0.001 0.000 0.269 98 A C -2.403 175.178 177.584 -0.004 0.000 1.109 98 A CA -2.027 50.007 52.037 -0.004 0.000 0.800 98 A CB -0.361 18.638 19.000 -0.003 0.000 1.045 98 A HN 0.665 nan 8.150 nan 0.000 0.489 99 P HA 0.263 nan 4.420 nan 0.000 0.265 99 P C 1.074 178.372 177.300 -0.003 0.000 1.193 99 P CA 1.858 64.955 63.100 -0.004 0.000 0.765 99 P CB 0.739 32.436 31.700 -0.004 0.000 0.823 100 G N 1.256 110.054 108.800 -0.003 0.000 2.254 100 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.225 100 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.225 100 G C 0.367 175.265 174.900 -0.003 0.000 1.003 100 G CA 0.240 45.338 45.100 -0.003 0.000 0.622 100 G HN 0.830 nan 8.290 nan 0.000 0.507 101 T N -0.731 113.821 114.554 -0.004 0.000 2.874 101 T HA 0.715 5.064 4.350 -0.001 0.000 0.281 101 T C 1.785 176.482 174.700 -0.005 0.000 0.994 101 T CA -0.107 61.990 62.100 -0.005 0.000 1.015 101 T CB 1.544 70.409 68.868 -0.005 0.000 1.028 101 T HN 0.259 nan 8.240 nan 0.000 0.523 102 I N 0.764 121.330 120.570 -0.006 0.000 2.091 102 I HA -0.217 3.952 4.170 -0.001 0.000 0.239 102 I C 3.120 179.237 176.117 -0.001 0.000 1.061 102 I CA 1.611 62.908 61.300 -0.004 0.000 1.317 102 I CB -0.359 37.638 38.000 -0.005 0.000 1.031 102 I HN 0.702 nan 8.210 nan 0.000 0.401 103 R N 0.516 121.016 120.500 -0.000 0.000 2.075 103 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 103 R C 2.445 178.742 176.300 -0.005 0.000 1.126 103 R CA 1.377 57.477 56.100 -0.000 0.000 0.963 103 R CB -0.799 29.500 30.300 -0.001 0.000 0.858 103 R HN 0.480 nan 8.270 nan 0.000 0.435 104 G N 0.978 109.775 108.800 -0.006 0.000 2.475 104 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.220 104 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.220 104 G C 0.793 175.689 174.900 -0.006 0.000 1.125 104 G CA 1.223 46.319 45.100 -0.006 0.000 0.755 104 G HN 0.236 nan 8.290 nan 0.000 0.565 105 D N -0.198 120.199 120.400 -0.004 0.000 2.197 105 D HA 0.084 4.724 4.640 -0.001 0.000 0.212 105 D C 2.604 178.902 176.300 -0.003 0.000 0.963 105 D CA 0.533 54.531 54.000 -0.004 0.000 0.864 105 D CB 0.046 40.843 40.800 -0.003 0.000 1.009 105 D HN 0.359 nan 8.370 nan 0.000 0.479 106 L N -0.213 121.009 121.223 -0.002 0.000 2.500 106 L HA 0.360 4.700 4.340 -0.001 0.000 0.219 106 L C 1.033 177.904 176.870 0.001 0.000 1.057 106 L CA -0.084 54.756 54.840 0.001 0.000 0.854 106 L CB 0.057 42.118 42.059 0.003 0.000 1.078 106 L HN -0.173 nan 8.230 nan 0.000 0.480 107 A N 0.391 123.211 122.820 -0.001 0.000 2.316 107 A HA 0.426 4.745 4.320 -0.001 0.000 0.284 107 A C 0.019 177.593 177.584 -0.017 0.000 1.115 107 A CA -0.059 51.974 52.037 -0.006 0.000 0.812 107 A CB 0.450 19.447 19.000 -0.005 0.000 1.064 107 A HN 0.243 nan 8.150 nan 0.000 0.489 108 N N -0.129 118.555 118.700 -0.027 0.000 2.466 108 N HA 0.225 4.965 4.740 -0.001 0.000 0.272 108 N C -1.604 173.876 175.510 -0.049 0.000 1.455 108 N CA -0.039 52.992 53.050 -0.032 0.000 0.875 108 N CB 0.518 38.990 38.487 -0.024 0.000 1.372 108 N HN 0.749 nan 8.380 nan 0.000 0.492 109 D N -0.921 119.440 120.400 -0.066 0.000 2.803 109 D HA 0.202 4.842 4.640 -0.001 0.000 0.218 109 D C 0.291 176.524 176.300 -0.111 0.000 1.245 109 D CA -0.581 53.361 54.000 -0.095 0.000 0.821 109 D CB 1.184 41.907 40.800 -0.128 0.000 1.626 109 D HN -0.009 nan 8.370 nan 0.000 0.487 110 I N 2.229 122.726 120.570 -0.121 0.000 2.546 110 I HA 0.089 4.259 4.170 -0.001 0.000 0.255 110 I C 1.517 177.520 176.117 -0.190 0.000 1.163 110 I CA 1.422 62.639 61.300 -0.138 0.000 1.457 110 I CB 0.121 38.037 38.000 -0.139 0.000 1.092 110 I HN 0.545 nan 8.210 nan 0.000 0.434 111 G N -0.058 108.605 108.800 -0.229 0.000 2.471 111 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.211 111 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.211 111 G C 0.515 175.191 174.900 -0.374 0.000 1.194 111 G CA -0.176 44.744 45.100 -0.299 0.000 0.816 111 G HN 0.405 nan 8.290 nan 0.000 0.545 112 E N 1.646 121.572 120.200 -0.456 0.000 1.861 112 E HA 0.150 4.499 4.350 -0.001 0.000 0.263 112 E C -0.338 176.183 176.600 -0.131 0.000 1.137 112 E CA -0.265 55.844 56.400 -0.484 0.000 0.944 112 E CB 0.257 29.645 29.700 -0.519 0.000 1.092 112 E HN 0.559 nan 8.360 nan 0.000 0.420 113 N N 3.445 122.139 118.700 -0.009 0.000 2.235 113 N HA 0.137 4.877 4.740 -0.001 0.000 0.231 113 N C 0.634 176.196 175.510 0.087 0.000 1.177 113 N CA -0.300 52.767 53.050 0.028 0.000 0.874 113 N CB 0.273 38.765 38.487 0.009 0.000 1.097 113 N HN 0.430 nan 8.380 nan 0.000 0.518 114 L N -1.970 119.344 121.223 0.151 0.000 3.015 114 L HA -0.275 4.065 4.340 -0.001 0.000 0.389 114 L C 0.048 177.000 176.870 0.137 0.000 0.737 114 L CA 1.623 56.548 54.840 0.142 0.000 3.213 114 L CB -1.026 41.081 42.059 0.079 0.000 0.600 114 L HN 0.444 nan 8.230 nan 0.000 0.774 115 I N -1.103 119.543 120.570 0.126 0.000 2.686 115 I HA 0.480 4.650 4.170 -0.001 0.000 0.295 115 I C -0.555 175.661 176.117 0.166 0.000 1.114 115 I CA -0.655 60.717 61.300 0.119 0.000 1.038 115 I CB 2.021 40.060 38.000 0.066 0.000 1.238 115 I HN 0.191 nan 8.210 nan 0.000 0.420 116 H N 6.228 125.348 119.070 0.083 0.000 2.573 116 H HA 0.882 5.438 4.556 -0.001 0.000 0.351 116 H C -1.351 174.030 175.328 0.089 0.000 1.163 116 H CA -0.246 55.874 56.048 0.120 0.000 1.205 116 H CB 1.940 31.800 29.762 0.165 0.000 1.605 116 H HN 0.740 nan 8.280 nan 0.000 0.525 117 A N 2.772 125.125 122.820 -0.779 0.000 2.488 117 A HA 0.425 4.744 4.320 -0.001 0.000 0.295 117 A C -0.719 176.549 177.584 -0.527 0.000 1.045 117 A CA -0.705 51.055 52.037 -0.461 0.000 0.703 117 A CB 1.076 19.953 19.000 -0.204 0.000 1.271 117 A HN 0.765 nan 8.150 nan 0.000 0.400 118 S N 1.364 116.944 115.700 -0.201 0.000 2.561 118 S HA 0.129 4.598 4.470 -0.001 0.000 0.294 118 S C 0.740 175.313 174.600 -0.046 0.000 1.294 118 S CA 0.881 59.067 58.200 -0.023 0.000 1.055 118 S CB 0.405 63.648 63.200 0.071 0.000 0.819 118 S HN 0.833 nan 8.310 nan 0.000 0.503 119 D N -0.730 119.674 120.400 0.006 0.000 2.398 119 D HA 0.133 4.772 4.640 -0.001 0.000 0.210 119 D C 0.351 176.662 176.300 0.018 0.000 1.094 119 D CA -0.046 53.959 54.000 0.009 0.000 0.839 119 D CB 0.005 40.827 40.800 0.037 0.000 0.963 119 D HN 0.442 nan 8.370 nan 0.000 0.506 120 S N -1.627 114.088 115.700 0.025 0.000 2.615 120 S HA 0.240 4.710 4.470 -0.001 0.000 0.268 120 S C 0.467 175.086 174.600 0.031 0.000 1.146 120 S CA -0.809 57.406 58.200 0.025 0.000 0.818 120 S CB 1.296 64.512 63.200 0.027 0.000 1.111 120 S HN -0.136 nan 8.310 nan 0.000 0.465 121 E N 0.658 120.874 120.200 0.028 0.000 2.058 121 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 121 E C 0.779 177.402 176.600 0.037 0.000 0.997 121 E CA 1.896 58.315 56.400 0.032 0.000 0.801 121 E CB -0.240 29.477 29.700 0.028 0.000 0.746 121 E HN 0.622 nan 8.360 nan 0.000 0.450 122 D N 0.194 120.614 120.400 0.033 0.000 2.117 122 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 122 D C 2.284 178.609 176.300 0.040 0.000 0.982 122 D CA 1.619 55.639 54.000 0.032 0.000 0.828 122 D CB -0.324 40.490 40.800 0.024 0.000 0.967 122 D HN 0.141 nan 8.370 nan 0.000 0.464 123 S N 0.836 116.562 115.700 0.044 0.000 2.383 123 S HA -0.017 4.453 4.470 -0.001 0.000 0.227 123 S C 2.199 176.850 174.600 0.084 0.000 1.026 123 S CA 1.015 59.247 58.200 0.054 0.000 0.981 123 S CB -0.302 62.932 63.200 0.056 0.000 0.818 123 S HN 0.239 nan 8.310 nan 0.000 0.472 124 A N 1.583 124.453 122.820 0.084 0.000 1.933 124 A HA 0.047 4.367 4.320 -0.001 0.000 0.218 124 A C 2.386 180.039 177.584 0.115 0.000 1.175 124 A CA 1.638 53.739 52.037 0.107 0.000 0.628 124 A CB -1.092 17.954 19.000 0.077 0.000 0.814 124 A HN 0.434 nan 8.150 nan 0.000 0.444 125 V N 0.643 120.608 119.914 0.086 0.000 2.358 125 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 125 V C 2.139 178.288 176.094 0.093 0.000 1.047 125 V CA 2.237 64.587 62.300 0.083 0.000 1.035 125 V CB -0.748 31.110 31.823 0.058 0.000 0.658 125 V HN 0.536 nan 8.190 nan 0.000 0.452 126 D N 0.081 120.530 120.400 0.081 0.000 2.077 126 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 126 D C 2.150 178.518 176.300 0.113 0.000 0.986 126 D CA 1.327 55.368 54.000 0.070 0.000 0.829 126 D CB -0.365 40.457 40.800 0.038 0.000 0.983 126 D HN 0.516 nan 8.370 nan 0.000 0.453 127 E N 0.327 120.625 120.200 0.163 0.000 2.160 127 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 127 E C 2.293 179.153 176.600 0.433 0.000 0.991 127 E CA 0.459 57.047 56.400 0.313 0.000 0.810 127 E CB -0.086 29.836 29.700 0.369 0.000 0.742 127 E HN 0.321 nan 8.360 nan 0.000 0.466 128 I N 0.994 121.759 120.570 0.325 0.000 2.315 128 I HA -0.221 3.949 4.170 -0.001 0.000 0.248 128 I C 2.510 178.840 176.117 0.355 0.000 1.117 128 I CA 1.147 62.669 61.300 0.371 0.000 1.404 128 I CB -0.191 37.950 38.000 0.235 0.000 1.071 128 I HN 0.126 nan 8.210 nan 0.000 0.419 129 S N 0.513 116.342 115.700 0.216 0.000 2.489 129 S HA 0.022 4.492 4.470 -0.001 0.000 0.228 129 S C 1.845 176.494 174.600 0.082 0.000 0.995 129 S CA 0.410 58.699 58.200 0.148 0.000 0.934 129 S CB -0.493 62.760 63.200 0.088 0.000 0.771 129 S HN 0.403 nan 8.310 nan 0.000 0.522 130 I N -0.738 119.854 120.570 0.037 0.000 2.406 130 I HA 0.009 4.179 4.170 -0.001 0.000 0.249 130 I C 1.890 177.796 176.117 -0.352 0.000 1.122 130 I CA 1.046 62.217 61.300 -0.216 0.000 1.431 130 I CB -0.180 37.596 38.000 -0.373 0.000 1.087 130 I HN 0.358 nan 8.210 nan 0.000 0.424 131 W N -0.560 120.714 121.300 -0.043 0.000 2.872 131 W HA 0.170 4.829 4.660 -0.001 0.000 0.266 131 W C 0.180 176.386 176.519 -0.522 0.000 1.276 131 W CA -0.197 56.995 57.345 -0.255 0.000 1.471 131 W CB 0.252 29.523 29.460 -0.314 0.000 1.071 131 W HN -0.158 nan 8.180 nan 0.000 0.619 132 F N 0.861 120.987 119.950 0.293 0.000 2.710 132 F HA 0.372 4.899 4.527 -0.001 0.000 0.345 132 F C -2.322 173.549 175.800 0.119 0.000 1.362 132 F CA -2.116 56.001 58.000 0.195 0.000 1.175 132 F CB -0.159 38.942 39.000 0.169 0.000 1.561 132 F HN -0.383 nan 8.300 nan 0.000 0.593 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.169 63.100 0.116 0.000 0.800 133 P CB 0.000 31.734 31.700 0.057 0.000 0.726