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 3d01_1_K DATA FIRST_RESID 2 DATA SEQUENCE TENLYFQGXS DVIEGRLKEL GFTLPXXXXX XXNYVPFTIS GNLLYVSGQL DATA SEQUENCE PXESGKIAVT GLVGRDVDVA SAQRAAELCA VNILAQVKAA LNGDLSKIRR DATA SEQUENCE VIKLNGFVAS VPEFVEQHLV INGASNLIAT VLGEPGRHAR AAVGXASLPF DATA SEQUENCE NASVEIDAIV EIDV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.732 174.700 0.054 0.000 1.109 2 T CA 0.000 62.122 62.100 0.037 0.000 1.349 2 T CB 0.000 68.874 68.868 0.011 0.000 0.612 3 E N 2.361 122.595 120.200 0.057 0.000 2.338 3 E HA 0.077 4.427 4.350 0.000 0.000 0.197 3 E C 1.501 178.239 176.600 0.230 0.000 1.007 3 E CA 0.598 57.036 56.400 0.064 0.000 0.849 3 E CB -0.262 29.484 29.700 0.077 0.000 0.774 3 E HN 0.442 nan 8.360 nan 0.000 0.506 4 N N 0.607 119.446 118.700 0.232 0.000 2.354 4 N HA -0.088 4.652 4.740 0.000 0.000 0.179 4 N C 1.785 177.411 175.510 0.193 0.000 1.021 4 N CA 0.297 53.510 53.050 0.271 0.000 0.887 4 N CB -0.053 38.534 38.487 0.166 0.000 0.974 4 N HN 0.123 nan 8.380 nan 0.000 0.437 5 L N 0.283 121.582 121.223 0.126 0.000 2.109 5 L HA -0.065 4.275 4.340 0.000 0.000 0.207 5 L C 2.116 179.025 176.870 0.066 0.000 1.086 5 L CA 1.250 56.139 54.840 0.082 0.000 0.760 5 L CB -0.859 41.235 42.059 0.060 0.000 0.910 5 L HN 0.083 nan 8.230 nan 0.000 0.437 6 Y N -0.819 119.426 120.300 -0.091 0.000 2.128 6 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 6 Y C 2.163 177.929 175.900 -0.224 0.000 1.154 6 Y CA 2.014 59.985 58.100 -0.216 0.000 1.149 6 Y CB -0.452 37.774 38.460 -0.390 0.000 0.976 6 Y HN 0.192 nan 8.280 nan 0.000 0.505 7 F N 0.377 120.365 119.950 0.062 0.000 2.146 7 F HA -0.181 4.346 4.527 0.000 0.000 0.298 7 F C 2.747 178.506 175.800 -0.068 0.000 1.096 7 F CA 1.813 59.798 58.000 -0.025 0.000 1.275 7 F CB -1.114 37.917 39.000 0.051 0.000 1.008 7 F HN 0.111 nan 8.300 nan 0.000 0.480 8 Q N 0.642 120.522 119.800 0.133 0.000 2.112 8 Q HA -0.088 4.252 4.340 0.000 0.000 0.206 8 Q C 1.579 177.571 176.000 -0.014 0.000 0.987 8 Q CA 1.187 57.022 55.803 0.052 0.000 0.858 8 Q CB -0.658 28.110 28.738 0.049 0.000 0.905 8 Q HN 0.394 nan 8.270 nan 0.000 0.420 12 D N 2.276 122.660 120.400 -0.027 0.000 2.123 12 D HA -0.060 4.580 4.640 0.000 0.000 0.196 12 D C 1.888 178.173 176.300 -0.025 0.000 0.992 12 D CA 1.363 55.350 54.000 -0.023 0.000 0.833 12 D CB -0.309 40.475 40.800 -0.026 0.000 0.954 12 D HN 0.280 nan 8.370 nan 0.000 0.455 13 V N 0.794 120.684 119.914 -0.040 0.000 2.358 13 V HA -0.194 3.926 4.120 0.000 0.000 0.246 13 V C 2.471 178.552 176.094 -0.022 0.000 1.047 13 V CA 1.030 63.309 62.300 -0.036 0.000 1.035 13 V CB -0.308 31.482 31.823 -0.056 0.000 0.658 13 V HN 0.182 nan 8.190 nan 0.000 0.452 14 I N -0.212 120.344 120.570 -0.023 0.000 2.142 14 I HA -0.244 3.926 4.170 0.000 0.000 0.240 14 I C 2.584 178.699 176.117 -0.003 0.000 1.078 14 I CA 1.741 63.033 61.300 -0.012 0.000 1.343 14 I CB -0.401 37.590 38.000 -0.015 0.000 1.046 14 I HN 0.351 nan 8.210 nan 0.000 0.405 15 E N 0.571 120.769 120.200 -0.003 0.000 2.150 15 E HA -0.154 4.196 4.350 0.000 0.000 0.193 15 E C 2.284 178.893 176.600 0.015 0.000 0.985 15 E CA 1.109 57.514 56.400 0.007 0.000 0.814 15 E CB -0.274 29.429 29.700 0.004 0.000 0.752 15 E HN 0.615 nan 8.360 nan 0.000 0.466 16 G N 1.180 109.984 108.800 0.007 0.000 2.408 16 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 16 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 16 G C 1.570 176.480 174.900 0.016 0.000 1.150 16 G CA 0.295 45.400 45.100 0.009 0.000 0.776 16 G HN 0.110 nan 8.290 nan 0.000 0.542 17 R N -0.737 119.772 120.500 0.015 0.000 2.120 17 R HA 0.039 4.379 4.340 0.000 0.000 0.234 17 R C 2.394 178.722 176.300 0.047 0.000 1.123 17 R CA 0.830 56.944 56.100 0.024 0.000 0.975 17 R CB -0.383 29.927 30.300 0.017 0.000 0.866 17 R HN 0.350 nan 8.270 nan 0.000 0.446 18 L N 1.526 122.781 121.223 0.053 0.000 2.056 18 L HA -0.134 4.206 4.340 0.000 0.000 0.207 18 L C 1.615 178.567 176.870 0.136 0.000 1.078 18 L CA 1.822 56.722 54.840 0.100 0.000 0.749 18 L CB -0.173 41.931 42.059 0.075 0.000 0.901 18 L HN -0.045 nan 8.230 nan 0.000 0.433 19 K N -0.443 120.005 120.400 0.080 0.000 2.147 19 K HA -0.174 4.146 4.320 0.000 0.000 0.205 19 K C 1.884 178.500 176.600 0.027 0.000 1.049 19 K CA 1.655 57.972 56.287 0.051 0.000 0.936 19 K CB -0.157 32.358 32.500 0.026 0.000 0.722 19 K HN 0.481 nan 8.250 nan 0.000 0.446 20 E N 0.723 120.942 120.200 0.032 0.000 2.204 20 E HA -0.131 4.219 4.350 0.000 0.000 0.194 20 E C 1.650 178.266 176.600 0.025 0.000 0.989 20 E CA 0.711 57.122 56.400 0.019 0.000 0.824 20 E CB -0.005 29.706 29.700 0.020 0.000 0.756 20 E HN 0.281 nan 8.360 nan 0.000 0.477 21 L N -0.663 120.604 121.223 0.073 0.000 2.554 21 L HA 0.104 4.444 4.340 0.000 0.000 0.226 21 L C 1.410 178.265 176.870 -0.024 0.000 1.137 21 L CA 0.505 55.413 54.840 0.112 0.000 0.863 21 L CB 0.136 42.352 42.059 0.261 0.000 0.985 21 L HN 0.314 nan 8.230 nan 0.000 0.451 22 G N -0.624 108.108 108.800 -0.114 0.000 2.168 22 G HA2 -0.234 3.726 3.960 0.000 0.000 0.197 22 G HA3 -0.234 3.726 3.960 0.000 0.000 0.197 22 G C -0.094 174.492 174.900 -0.522 0.000 0.997 22 G CA -0.652 44.231 45.100 -0.363 0.000 0.658 22 G HN 0.149 nan 8.290 nan 0.000 0.513 23 F N 1.605 121.552 119.950 -0.005 0.000 2.495 23 F HA 0.682 5.209 4.527 0.000 0.000 0.327 23 F C 0.749 176.545 175.800 -0.007 0.000 1.103 23 F CA -0.187 57.809 58.000 -0.006 0.000 0.949 23 F CB 2.145 41.141 39.000 -0.006 0.000 1.142 23 F HN 0.166 nan 8.300 nan 0.000 0.457 24 T N 0.832 115.483 114.554 0.162 0.000 2.929 24 T HA 0.667 5.017 4.350 0.000 0.000 0.284 24 T C -0.430 174.328 174.700 0.096 0.000 1.014 24 T CA -0.890 61.270 62.100 0.099 0.000 1.051 24 T CB 1.017 69.916 68.868 0.053 0.000 1.028 24 T HN 0.487 nan 8.240 nan 0.000 0.485 25 L N 4.151 125.408 121.223 0.057 0.000 2.410 25 L HA 0.319 4.659 4.340 0.000 0.000 0.273 25 L C -1.012 175.876 176.870 0.030 0.000 1.144 25 L CA -1.564 53.297 54.840 0.035 0.000 0.863 25 L CB -0.007 42.061 42.059 0.016 0.000 1.140 25 L HN 0.676 nan 8.230 nan 0.000 0.463 35 Y N 0.562 120.846 120.300 -0.025 0.000 2.509 35 Y HA 0.827 5.377 4.550 0.000 0.000 0.341 35 Y C 0.251 176.122 175.900 -0.048 0.000 1.038 35 Y CA -1.370 56.712 58.100 -0.030 0.000 1.089 35 Y CB 1.104 39.557 38.460 -0.012 0.000 1.241 35 Y HN -0.175 nan 8.280 nan 0.000 0.468 36 V N -1.165 118.747 119.914 -0.004 0.000 2.919 36 V HA 0.555 4.675 4.120 0.000 0.000 0.316 36 V C -2.269 173.795 176.094 -0.050 0.000 1.077 36 V CA -2.498 59.717 62.300 -0.141 0.000 0.977 36 V CB 1.627 33.322 31.823 -0.213 0.000 1.039 36 V HN 0.700 nan 8.190 nan 0.000 0.441 37 P HA 0.093 nan 4.420 nan 0.000 0.223 37 P C -0.223 177.187 177.300 0.183 0.000 1.151 37 P CA 1.224 64.350 63.100 0.043 0.000 0.787 37 P CB -0.201 31.541 31.700 0.071 0.000 0.788 38 F N -3.091 116.903 119.950 0.073 0.000 2.719 38 F HA 0.667 5.194 4.527 0.000 0.000 0.309 38 F C -1.056 174.792 175.800 0.081 0.000 1.138 38 F CA -1.210 56.842 58.000 0.086 0.000 0.943 38 F CB 0.593 39.631 39.000 0.064 0.000 1.304 38 F HN -0.272 nan 8.300 nan 0.000 0.445 39 T N -0.251 114.521 114.554 0.362 0.000 2.906 39 T HA 0.845 5.195 4.350 0.000 0.000 0.295 39 T C -1.159 173.730 174.700 0.316 0.000 1.075 39 T CA -0.771 61.483 62.100 0.256 0.000 1.005 39 T CB 2.138 71.073 68.868 0.112 0.000 1.136 39 T HN 0.807 nan 8.240 nan 0.000 0.498 40 I N 1.474 122.180 120.570 0.228 0.000 2.498 40 I HA 0.562 4.732 4.170 0.000 0.000 0.290 40 I C -0.365 175.833 176.117 0.134 0.000 1.032 40 I CA -0.784 60.629 61.300 0.188 0.000 1.073 40 I CB 2.212 40.300 38.000 0.146 0.000 1.251 40 I HN 0.741 nan 8.210 nan 0.000 0.426 41 S N 4.286 120.074 115.700 0.147 0.000 2.707 41 S HA 0.715 5.185 4.470 0.000 0.000 0.303 41 S C 0.299 174.954 174.600 0.093 0.000 1.132 41 S CA 0.348 58.607 58.200 0.098 0.000 1.046 41 S CB 0.955 64.200 63.200 0.076 0.000 1.004 41 S HN 1.116 nan 8.310 nan 0.000 0.483 42 G N 5.209 114.046 108.800 0.061 0.000 2.596 42 G HA2 -0.351 3.609 3.960 0.000 0.000 0.304 42 G HA3 -0.351 3.609 3.960 0.000 0.000 0.304 42 G C 0.278 175.204 174.900 0.043 0.000 1.189 42 G CA 0.659 45.787 45.100 0.047 0.000 0.986 42 G HN 1.296 nan 8.290 nan 0.000 0.548 43 N N 0.856 119.579 118.700 0.038 0.000 2.273 43 N HA 0.369 5.109 4.740 0.000 0.000 0.231 43 N C 0.134 175.658 175.510 0.022 0.000 1.134 43 N CA 0.012 53.075 53.050 0.022 0.000 0.856 43 N CB 0.112 38.604 38.487 0.009 0.000 1.068 43 N HN 0.612 nan 8.380 nan 0.000 0.510 44 L N 0.661 121.919 121.223 0.057 0.000 2.322 44 L HA 0.471 4.811 4.340 0.000 0.000 0.281 44 L C -0.952 175.975 176.870 0.094 0.000 1.014 44 L CA -1.257 53.611 54.840 0.047 0.000 0.815 44 L CB 1.949 44.060 42.059 0.088 0.000 1.247 44 L HN 0.045 nan 8.230 nan 0.000 0.421 45 L N 3.931 125.156 121.223 0.002 0.000 2.294 45 L HA 0.404 4.744 4.340 0.000 0.000 0.283 45 L C -1.220 175.639 176.870 -0.019 0.000 1.015 45 L CA -0.038 54.829 54.840 0.044 0.000 0.831 45 L CB 0.782 42.812 42.059 -0.048 0.000 1.217 45 L HN 0.262 nan 8.230 nan 0.000 0.420 46 Y N 4.514 124.861 120.300 0.080 0.000 2.425 46 Y HA 0.484 5.034 4.550 0.000 0.000 0.347 46 Y C 0.098 176.080 175.900 0.136 0.000 0.976 46 Y CA -0.404 57.749 58.100 0.089 0.000 1.190 46 Y CB 1.345 39.858 38.460 0.087 0.000 1.136 46 Y HN 0.327 nan 8.280 nan 0.000 0.517 47 V N 3.628 123.652 119.914 0.183 0.000 2.427 47 V HA 0.248 4.368 4.120 0.000 0.000 0.286 47 V C 0.188 176.395 176.094 0.189 0.000 1.034 47 V CA -0.910 61.505 62.300 0.192 0.000 0.893 47 V CB 1.471 33.349 31.823 0.091 0.000 0.982 47 V HN 0.776 nan 8.190 nan 0.000 0.452 48 S N 2.872 118.695 115.700 0.205 0.000 2.573 48 S HA 0.255 4.725 4.470 0.000 0.000 0.277 48 S C 0.917 175.613 174.600 0.159 0.000 1.346 48 S CA 0.071 58.381 58.200 0.183 0.000 1.034 48 S CB 0.727 64.048 63.200 0.202 0.000 0.879 48 S HN 1.148 nan 8.310 nan 0.000 0.528 49 G N 2.231 111.127 108.800 0.160 0.000 2.225 49 G HA2 0.127 4.087 3.960 0.000 0.000 0.245 49 G HA3 0.127 4.087 3.960 0.000 0.000 0.245 49 G C -0.291 174.692 174.900 0.138 0.000 1.249 49 G CA -0.261 44.940 45.100 0.168 0.000 0.919 49 G HN 0.495 nan 8.290 nan 0.000 0.486 50 Q N 1.333 121.200 119.800 0.112 0.000 2.245 50 Q HA 0.461 4.801 4.340 0.000 0.000 0.256 50 Q C 0.302 176.347 176.000 0.076 0.000 0.942 50 Q CA -0.458 55.392 55.803 0.080 0.000 0.896 50 Q CB 2.338 31.103 28.738 0.044 0.000 1.272 50 Q HN 0.474 nan 8.270 nan 0.000 0.442 51 L N 2.989 124.249 121.223 0.061 0.000 2.400 51 L HA 0.568 4.908 4.340 0.000 0.000 0.264 51 L C -1.929 174.955 176.870 0.023 0.000 1.061 51 L CA -1.942 52.931 54.840 0.055 0.000 0.799 51 L CB 0.921 43.011 42.059 0.052 0.000 1.240 51 L HN 0.391 nan 8.230 nan 0.000 0.461 55 S N 2.385 118.094 115.700 0.015 0.000 3.641 55 S HA -0.224 4.246 4.470 0.000 0.000 0.346 55 S C 0.949 175.545 174.600 -0.007 0.000 1.074 55 S CA 1.470 59.673 58.200 0.005 0.000 1.026 55 S CB -1.623 61.580 63.200 0.005 0.000 0.908 55 S HN 1.466 nan 8.310 nan 0.000 0.479 56 G N -0.264 108.528 108.800 -0.014 0.000 2.153 56 G HA2 -0.323 3.637 3.960 0.000 0.000 0.252 56 G HA3 -0.323 3.637 3.960 0.000 0.000 0.252 56 G C -0.182 174.689 174.900 -0.048 0.000 0.994 56 G CA 0.986 46.067 45.100 -0.032 0.000 0.698 56 G HN 0.692 nan 8.290 nan 0.000 0.521 57 K N -0.436 119.941 120.400 -0.039 0.000 2.426 57 K HA 0.550 4.870 4.320 0.000 0.000 0.251 57 K C 0.122 176.698 176.600 -0.041 0.000 0.941 57 K CA -1.265 54.996 56.287 -0.043 0.000 0.808 57 K CB 1.539 34.028 32.500 -0.018 0.000 1.265 57 K HN -0.026 nan 8.250 nan 0.000 0.432 58 I N 2.922 123.463 120.570 -0.047 0.000 2.494 58 I HA -0.032 4.138 4.170 0.000 0.000 0.289 58 I C 1.335 177.457 176.117 0.008 0.000 1.106 58 I CA 0.597 61.886 61.300 -0.018 0.000 1.369 58 I CB 0.125 38.130 38.000 0.007 0.000 1.410 58 I HN 0.833 nan 8.210 nan 0.000 0.523 59 A N 6.981 129.809 122.820 0.015 0.000 2.014 59 A HA 0.117 4.437 4.320 0.000 0.000 0.218 59 A C 0.855 178.454 177.584 0.023 0.000 1.163 59 A CA 0.727 52.777 52.037 0.022 0.000 0.652 59 A CB 0.242 19.263 19.000 0.036 0.000 0.808 59 A HN 0.462 nan 8.150 nan 0.000 0.449 60 V N 0.909 120.838 119.914 0.025 0.000 2.524 60 V HA 0.481 4.601 4.120 0.000 0.000 0.297 60 V C -0.410 175.698 176.094 0.023 0.000 1.035 60 V CA -0.101 62.211 62.300 0.020 0.000 0.867 60 V CB 1.454 33.288 31.823 0.018 0.000 1.004 60 V HN 0.457 nan 8.190 nan 0.000 0.426 61 T N 0.687 115.252 114.554 0.019 0.000 2.916 61 T HA 0.965 5.315 4.350 0.000 0.000 0.292 61 T C 0.114 174.818 174.700 0.007 0.000 1.055 61 T CA -0.111 62.004 62.100 0.025 0.000 1.009 61 T CB 1.990 70.880 68.868 0.036 0.000 1.118 61 T HN 2.092 nan 8.240 nan 0.000 0.497 62 G N 0.509 109.313 108.800 0.007 0.000 2.631 62 G HA2 0.035 3.995 3.960 0.000 0.000 0.504 62 G HA3 0.035 3.995 3.960 0.000 0.000 0.504 62 G C -1.113 173.771 174.900 -0.026 0.000 1.306 62 G CA -0.717 44.379 45.100 -0.008 0.000 0.897 62 G HN 0.993 nan 8.290 nan 0.000 0.520 63 L N 0.073 121.273 121.223 -0.037 0.000 2.305 63 L HA 0.488 4.828 4.340 0.000 0.000 0.281 63 L C 0.989 177.780 176.870 -0.131 0.000 1.085 63 L CA -1.105 53.701 54.840 -0.058 0.000 0.813 63 L CB 1.397 43.438 42.059 -0.031 0.000 1.157 63 L HN 0.479 nan 8.230 nan 0.000 0.436 64 V N 2.584 122.359 119.914 -0.230 0.000 2.572 64 V HA 0.308 4.428 4.120 0.000 0.000 0.291 64 V C 1.145 176.917 176.094 -0.536 0.000 1.039 64 V CA 0.911 62.907 62.300 -0.506 0.000 1.055 64 V CB 0.548 31.865 31.823 -0.843 0.000 0.969 64 V HN 1.130 nan 8.190 nan 0.000 0.482 65 G N 3.957 112.514 108.800 -0.404 0.000 2.176 65 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 65 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 65 G C 0.835 175.707 174.900 -0.047 0.000 0.986 65 G CA 0.688 45.711 45.100 -0.128 0.000 0.643 65 G HN 0.734 nan 8.290 nan 0.000 0.522 66 R N -0.940 119.518 120.500 -0.071 0.000 3.275 66 R HA 0.186 4.526 4.340 0.000 0.000 0.154 66 R C 1.168 177.445 176.300 -0.038 0.000 0.843 66 R CA 0.662 56.742 56.100 -0.034 0.000 1.027 66 R CB -0.105 30.183 30.300 -0.020 0.000 1.423 66 R HN 0.134 nan 8.270 nan 0.000 0.530 67 D N 0.089 120.459 120.400 -0.050 0.000 2.338 67 D HA 0.134 4.774 4.640 0.000 0.000 0.208 67 D C -0.087 176.183 176.300 -0.049 0.000 0.997 67 D CA 0.632 54.608 54.000 -0.039 0.000 0.880 67 D CB 1.278 42.059 40.800 -0.031 0.000 0.980 67 D HN -0.030 nan 8.370 nan 0.000 0.509 68 V N 2.290 122.155 119.914 -0.082 0.000 2.709 68 V HA 0.159 4.279 4.120 0.000 0.000 0.308 68 V C -0.605 175.411 176.094 -0.131 0.000 1.062 68 V CA -0.987 61.259 62.300 -0.090 0.000 0.901 68 V CB 2.563 34.331 31.823 -0.091 0.000 1.003 68 V HN 0.019 nan 8.190 nan 0.000 0.425 69 D N 3.115 123.461 120.400 -0.089 0.000 2.466 69 D HA 0.327 4.967 4.640 0.000 0.000 0.262 69 D C 1.104 177.354 176.300 -0.084 0.000 1.177 69 D CA -0.510 53.441 54.000 -0.082 0.000 1.035 69 D CB 1.110 41.893 40.800 -0.028 0.000 1.105 69 D HN 0.097 nan 8.370 nan 0.000 0.551 70 V N 0.290 120.189 119.914 -0.025 0.000 2.295 70 V HA -0.222 3.898 4.120 0.000 0.000 0.246 70 V C 2.542 178.643 176.094 0.012 0.000 1.049 70 V CA 2.646 64.960 62.300 0.023 0.000 1.024 70 V CB -1.226 30.661 31.823 0.107 0.000 0.648 70 V HN 0.769 nan 8.190 nan 0.000 0.447 71 A N -0.297 122.530 122.820 0.012 0.000 1.883 71 A HA -0.237 4.083 4.320 0.000 0.000 0.217 71 A C 2.477 180.069 177.584 0.013 0.000 1.186 71 A CA 2.471 54.517 52.037 0.015 0.000 0.624 71 A CB -0.765 18.244 19.000 0.014 0.000 0.822 71 A HN 0.526 nan 8.150 nan 0.000 0.444 72 S N -0.284 115.415 115.700 -0.001 0.000 2.383 72 S HA 0.034 4.504 4.470 0.000 0.000 0.227 72 S C 2.240 176.839 174.600 -0.002 0.000 1.026 72 S CA 1.037 59.237 58.200 -0.000 0.000 0.981 72 S CB -0.387 62.805 63.200 -0.013 0.000 0.818 72 S HN 0.796 nan 8.310 nan 0.000 0.472 73 A N 1.334 124.141 122.820 -0.022 0.000 1.969 73 A HA -0.115 4.205 4.320 0.000 0.000 0.218 73 A C 2.078 179.668 177.584 0.009 0.000 1.169 73 A CA 1.107 53.131 52.037 -0.022 0.000 0.635 73 A CB -0.526 18.436 19.000 -0.063 0.000 0.810 73 A HN 0.502 nan 8.150 nan 0.000 0.445 74 Q N -1.023 118.788 119.800 0.018 0.000 2.096 74 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 74 Q C 2.346 178.369 176.000 0.038 0.000 0.982 74 Q CA 1.769 57.588 55.803 0.028 0.000 0.850 74 Q CB -0.171 28.585 28.738 0.031 0.000 0.901 74 Q HN 0.557 nan 8.270 nan 0.000 0.422 75 R N 0.822 121.355 120.500 0.054 0.000 2.081 75 R HA -0.118 4.223 4.340 0.000 0.000 0.235 75 R C 1.991 178.330 176.300 0.064 0.000 1.131 75 R CA 1.583 57.738 56.100 0.092 0.000 0.960 75 R CB -0.737 29.621 30.300 0.097 0.000 0.856 75 R HN 0.266 nan 8.270 nan 0.000 0.436 76 A N 0.275 123.118 122.820 0.037 0.000 1.892 76 A HA -0.164 4.156 4.320 0.000 0.000 0.218 76 A C 2.395 179.981 177.584 0.004 0.000 1.188 76 A CA 2.156 54.208 52.037 0.024 0.000 0.631 76 A CB -1.220 17.791 19.000 0.019 0.000 0.822 76 A HN 0.507 nan 8.150 nan 0.000 0.447 77 A N -0.547 122.272 122.820 -0.001 0.000 1.898 77 A HA -0.144 4.176 4.320 0.000 0.000 0.216 77 A C 1.900 179.442 177.584 -0.070 0.000 1.181 77 A CA 1.601 53.625 52.037 -0.022 0.000 0.620 77 A CB -0.541 18.453 19.000 -0.009 0.000 0.819 77 A HN 0.650 nan 8.150 nan 0.000 0.442 78 E N -0.103 120.047 120.200 -0.082 0.000 2.058 78 E HA -0.202 4.148 4.350 0.000 0.000 0.194 78 E C 1.947 178.340 176.600 -0.344 0.000 0.997 78 E CA 1.398 57.664 56.400 -0.223 0.000 0.801 78 E CB -0.345 29.253 29.700 -0.171 0.000 0.746 78 E HN 0.632 nan 8.360 nan 0.000 0.450 79 L N 0.404 121.514 121.223 -0.188 0.000 2.017 79 L HA -0.244 4.096 4.340 0.000 0.000 0.208 79 L C 2.706 179.511 176.870 -0.108 0.000 1.073 79 L CA 0.884 55.645 54.840 -0.133 0.000 0.745 79 L CB -0.498 41.563 42.059 0.004 0.000 0.894 79 L HN 0.328 nan 8.230 nan 0.000 0.432 80 C N -0.143 119.115 119.300 -0.071 0.000 2.398 80 C HA -0.254 4.206 4.460 0.000 0.000 0.276 80 C C 3.151 178.091 174.990 -0.084 0.000 1.222 80 C CA 0.879 59.868 59.018 -0.049 0.000 1.746 80 C CB -1.251 26.475 27.740 -0.023 0.000 2.039 80 C HN 0.645 nan 8.230 nan 0.000 0.470 81 A N 0.023 122.764 122.820 -0.131 0.000 1.898 81 A HA -0.075 4.245 4.320 0.000 0.000 0.216 81 A C 2.293 179.779 177.584 -0.163 0.000 1.181 81 A CA 2.031 53.976 52.037 -0.153 0.000 0.620 81 A CB -0.715 18.179 19.000 -0.176 0.000 0.819 81 A HN 0.379 nan 8.150 nan 0.000 0.442 82 V N 1.145 120.925 119.914 -0.223 0.000 2.343 82 V HA -0.276 3.844 4.120 0.000 0.000 0.247 82 V C 2.280 178.318 176.094 -0.093 0.000 1.051 82 V CA 2.105 64.291 62.300 -0.189 0.000 1.036 82 V CB -0.900 30.765 31.823 -0.263 0.000 0.654 82 V HN 0.584 nan 8.190 nan 0.000 0.451 83 N N -0.062 118.594 118.700 -0.072 0.000 2.188 83 N HA -0.064 4.676 4.740 0.000 0.000 0.184 83 N C 1.861 177.359 175.510 -0.019 0.000 1.018 83 N CA 1.503 54.536 53.050 -0.029 0.000 0.858 83 N CB -0.113 38.366 38.487 -0.013 0.000 0.989 83 N HN 0.426 nan 8.380 nan 0.000 0.426 84 I N 1.487 122.034 120.570 -0.038 0.000 2.163 84 I HA -0.273 3.897 4.170 0.000 0.000 0.243 84 I C 2.209 178.295 176.117 -0.051 0.000 1.085 84 I CA 1.029 62.308 61.300 -0.036 0.000 1.347 84 I CB -0.236 37.725 38.000 -0.065 0.000 1.044 84 I HN 0.066 nan 8.210 nan 0.000 0.408 85 L N 0.305 121.488 121.223 -0.068 0.000 2.083 85 L HA -0.222 4.118 4.340 0.000 0.000 0.209 85 L C 2.827 179.665 176.870 -0.053 0.000 1.083 85 L CA 1.243 56.043 54.840 -0.068 0.000 0.752 85 L CB -0.753 41.264 42.059 -0.070 0.000 0.899 85 L HN 0.266 nan 8.230 nan 0.000 0.433 86 A N -0.551 122.249 122.820 -0.034 0.000 1.883 86 A HA -0.235 4.085 4.320 0.000 0.000 0.217 86 A C 2.275 179.853 177.584 -0.009 0.000 1.186 86 A CA 1.459 53.488 52.037 -0.014 0.000 0.624 86 A CB -0.393 18.609 19.000 0.003 0.000 0.822 86 A HN 0.398 nan 8.150 nan 0.000 0.444 87 Q N -0.332 119.471 119.800 0.005 0.000 2.079 87 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 87 Q C 2.354 178.247 176.000 -0.178 0.000 0.974 87 Q CA 1.558 57.379 55.803 0.030 0.000 0.840 87 Q CB -0.850 27.967 28.738 0.131 0.000 0.898 87 Q HN 0.498 nan 8.270 nan 0.000 0.430 88 V N 1.646 121.460 119.914 -0.166 0.000 2.343 88 V HA -0.266 3.854 4.120 0.000 0.000 0.247 88 V C 2.486 178.450 176.094 -0.217 0.000 1.051 88 V CA 2.035 64.196 62.300 -0.232 0.000 1.036 88 V CB -0.592 31.141 31.823 -0.149 0.000 0.654 88 V HN 0.363 nan 8.190 nan 0.000 0.451 89 K N 0.616 120.936 120.400 -0.134 0.000 2.032 89 K HA -0.205 4.115 4.320 0.000 0.000 0.209 89 K C 2.199 178.735 176.600 -0.107 0.000 1.048 89 K CA 1.757 57.986 56.287 -0.097 0.000 0.927 89 K CB -0.427 32.041 32.500 -0.053 0.000 0.712 89 K HN 0.394 nan 8.250 nan 0.000 0.441 90 A N 1.085 123.848 122.820 -0.096 0.000 1.883 90 A HA -0.131 4.189 4.320 0.000 0.000 0.217 90 A C 2.391 179.890 177.584 -0.143 0.000 1.186 90 A CA 2.025 54.037 52.037 -0.042 0.000 0.624 90 A CB -1.033 18.024 19.000 0.094 0.000 0.822 90 A HN 0.532 nan 8.150 nan 0.000 0.444 91 A N -0.591 121.902 122.820 -0.545 0.000 1.940 91 A HA -0.018 4.302 4.320 0.000 0.000 0.219 91 A C 1.772 179.181 177.584 -0.291 0.000 1.176 91 A CA 1.514 53.080 52.037 -0.786 0.000 0.631 91 A CB -0.468 17.802 19.000 -1.217 0.000 0.814 91 A HN 0.489 nan 8.150 nan 0.000 0.446 92 L N -1.395 119.697 121.223 -0.218 0.000 2.791 92 L HA 0.182 4.522 4.340 0.000 0.000 0.239 92 L C -0.122 176.696 176.870 -0.087 0.000 1.203 92 L CA -0.107 54.652 54.840 -0.135 0.000 1.002 92 L CB -0.674 41.306 42.059 -0.132 0.000 1.295 92 L HN 0.479 nan 8.230 nan 0.000 0.504 93 N N 0.836 119.497 118.700 -0.064 0.000 2.735 93 N HA -0.238 4.502 4.740 0.000 0.000 0.248 93 N C 0.954 176.448 175.510 -0.025 0.000 1.083 93 N CA 0.553 53.586 53.050 -0.028 0.000 0.703 93 N CB -0.908 37.567 38.487 -0.020 0.000 1.005 93 N HN 0.650 nan 8.380 nan 0.000 0.550 94 G N -1.196 107.584 108.800 -0.033 0.000 2.184 94 G HA2 -0.236 3.724 3.960 0.000 0.000 0.206 94 G HA3 -0.236 3.724 3.960 0.000 0.000 0.206 94 G C -0.504 174.383 174.900 -0.022 0.000 0.995 94 G CA 0.073 45.160 45.100 -0.021 0.000 0.651 94 G HN 0.440 nan 8.290 nan 0.000 0.511 95 D N 0.602 120.979 120.400 -0.037 0.000 2.458 95 D HA 0.558 5.198 4.640 0.000 0.000 0.258 95 D C 1.753 178.030 176.300 -0.039 0.000 1.134 95 D CA -0.513 53.470 54.000 -0.028 0.000 0.915 95 D CB 0.404 41.180 40.800 -0.040 0.000 1.028 95 D HN 0.128 nan 8.370 nan 0.000 0.508 96 L N 1.217 122.423 121.223 -0.028 0.000 2.450 96 L HA -0.119 4.221 4.340 0.000 0.000 0.224 96 L C 2.182 179.046 176.870 -0.009 0.000 1.149 96 L CA 0.788 55.609 54.840 -0.032 0.000 0.816 96 L CB -0.246 41.795 42.059 -0.029 0.000 0.932 96 L HN 0.330 nan 8.230 nan 0.000 0.449 97 S N -0.894 114.821 115.700 0.026 0.000 2.481 97 S HA -0.119 4.351 4.470 0.000 0.000 0.231 97 S C 1.682 176.328 174.600 0.077 0.000 0.996 97 S CA 0.413 58.670 58.200 0.095 0.000 0.942 97 S CB -0.177 63.151 63.200 0.214 0.000 0.768 97 S HN 0.398 nan 8.310 nan 0.000 0.520 98 K N 0.707 121.085 120.400 -0.035 0.000 2.525 98 K HA 0.241 4.561 4.320 0.000 0.000 0.192 98 K C -0.109 176.456 176.600 -0.059 0.000 1.029 98 K CA 0.097 56.322 56.287 -0.103 0.000 1.029 98 K CB -0.233 32.170 32.500 -0.162 0.000 0.814 98 K HN 0.515 nan 8.250 nan 0.000 0.503 99 I N 2.000 122.550 120.570 -0.033 0.000 2.505 99 I HA -0.029 4.141 4.170 0.000 0.000 0.287 99 I C 1.358 177.475 176.117 -0.001 0.000 1.104 99 I CA 0.132 61.416 61.300 -0.028 0.000 1.387 99 I CB 0.676 38.658 38.000 -0.030 0.000 1.404 99 I HN 0.088 nan 8.210 nan 0.000 0.528 100 R N 4.027 124.524 120.500 -0.005 0.000 2.080 100 R HA 0.112 4.452 4.340 0.000 0.000 0.222 100 R C 0.450 176.756 176.300 0.011 0.000 1.107 100 R CA 0.410 56.517 56.100 0.012 0.000 0.980 100 R CB 0.059 30.364 30.300 0.008 0.000 0.879 100 R HN 0.465 nan 8.270 nan 0.000 0.439 101 R N 0.024 120.522 120.500 -0.003 0.000 2.647 101 R HA 0.111 4.451 4.340 0.000 0.000 0.260 101 R C -1.868 174.425 176.300 -0.011 0.000 1.154 101 R CA -0.228 55.873 56.100 0.002 0.000 1.029 101 R CB 1.074 31.376 30.300 0.004 0.000 1.262 101 R HN -0.133 nan 8.270 nan 0.000 0.437 102 V N 7.244 127.158 119.914 0.001 0.000 2.403 102 V HA 0.075 4.195 4.120 0.000 0.000 0.265 102 V C 1.553 177.657 176.094 0.016 0.000 1.034 102 V CA -0.193 62.097 62.300 -0.016 0.000 1.036 102 V CB 0.398 32.206 31.823 -0.024 0.000 1.032 102 V HN 0.702 nan 8.190 nan 0.000 0.478 103 I N 3.171 123.725 120.570 -0.028 0.000 2.233 103 I HA 0.062 4.232 4.170 0.000 0.000 0.243 103 I C 1.045 177.164 176.117 0.003 0.000 1.093 103 I CA 1.311 62.599 61.300 -0.020 0.000 1.380 103 I CB -0.314 37.650 38.000 -0.060 0.000 1.067 103 I HN 0.580 nan 8.210 nan 0.000 0.413 104 K N 0.225 120.604 120.400 -0.034 0.000 2.543 104 K HA 0.572 4.892 4.320 0.000 0.000 0.255 104 K C -1.691 174.862 176.600 -0.078 0.000 0.934 104 K CA -0.297 55.976 56.287 -0.023 0.000 0.810 104 K CB 1.602 34.078 32.500 -0.041 0.000 1.315 104 K HN -0.039 nan 8.250 nan 0.000 0.433 105 L N 3.453 124.633 121.223 -0.071 0.000 2.346 105 L HA 0.540 4.880 4.340 0.000 0.000 0.276 105 L C -0.679 176.106 176.870 -0.140 0.000 1.006 105 L CA -1.003 53.751 54.840 -0.144 0.000 0.817 105 L CB 2.078 43.998 42.059 -0.231 0.000 1.272 105 L HN 0.671 nan 8.230 nan 0.000 0.421 106 N N 1.473 120.041 118.700 -0.220 0.000 2.469 106 N HA 0.454 5.194 4.740 0.000 0.000 0.253 106 N C -0.184 174.896 175.510 -0.717 0.000 0.970 106 N CA -0.288 52.497 53.050 -0.443 0.000 0.940 106 N CB 1.720 39.948 38.487 -0.432 0.000 1.128 106 N HN 0.737 nan 8.380 nan 0.000 0.503 107 G N 1.811 110.267 108.800 -0.573 0.000 2.377 107 G HA2 0.465 4.425 3.960 0.000 0.000 0.316 107 G HA3 0.465 4.425 3.960 0.000 0.000 0.316 107 G C -0.984 173.684 174.900 -0.387 0.000 1.115 107 G CA -0.328 44.533 45.100 -0.397 0.000 0.952 107 G HN 0.370 nan 8.290 nan 0.000 0.441 108 F N 2.237 122.214 119.950 0.044 0.000 2.404 108 F HA 0.449 4.976 4.527 0.000 0.000 0.354 108 F C 0.125 175.958 175.800 0.054 0.000 1.122 108 F CA -1.070 56.959 58.000 0.048 0.000 1.080 108 F CB 2.210 41.233 39.000 0.038 0.000 1.131 108 F HN 0.141 nan 8.300 nan 0.000 0.471 109 V N 3.377 123.429 119.914 0.229 0.000 2.378 109 V HA 0.609 4.729 4.120 0.000 0.000 0.288 109 V C 0.159 176.340 176.094 0.146 0.000 1.016 109 V CA -1.274 61.126 62.300 0.167 0.000 0.840 109 V CB 1.243 33.183 31.823 0.194 0.000 0.994 109 V HN 0.894 nan 8.190 nan 0.000 0.431 110 A N 4.219 127.095 122.820 0.093 0.000 2.515 110 A HA 0.572 4.892 4.320 0.000 0.000 0.263 110 A C 0.456 178.064 177.584 0.040 0.000 1.096 110 A CA 0.301 52.374 52.037 0.060 0.000 0.769 110 A CB -0.035 18.985 19.000 0.032 0.000 1.040 110 A HN 0.770 nan 8.150 nan 0.000 0.505 111 S N 0.878 116.625 115.700 0.078 0.000 2.547 111 S HA 0.542 5.012 4.470 0.000 0.000 0.281 111 S C 0.005 174.666 174.600 0.103 0.000 1.118 111 S CA -0.473 57.802 58.200 0.125 0.000 0.947 111 S CB 1.650 65.016 63.200 0.277 0.000 1.053 111 S HN 1.352 nan 8.310 nan 0.000 0.482 112 V N 1.249 121.222 119.914 0.099 0.000 2.924 112 V HA 0.365 4.485 4.120 0.000 0.000 0.305 112 V C -2.166 174.007 176.094 0.131 0.000 1.073 112 V CA -1.320 61.037 62.300 0.094 0.000 1.098 112 V CB -0.006 31.861 31.823 0.073 0.000 1.000 112 V HN 0.622 nan 8.190 nan 0.000 0.484 113 P HA -0.007 nan 4.420 nan 0.000 0.225 113 P C 0.936 178.283 177.300 0.079 0.000 1.148 113 P CA 0.967 64.114 63.100 0.078 0.000 0.779 113 P CB 0.177 31.907 31.700 0.051 0.000 0.780 114 E N -1.835 118.422 120.200 0.095 0.000 2.435 114 E HA 0.035 4.385 4.350 0.000 0.000 0.195 114 E C 0.230 176.904 176.600 0.123 0.000 1.029 114 E CA -0.002 56.450 56.400 0.087 0.000 0.865 114 E CB -0.538 29.210 29.700 0.080 0.000 0.833 114 E HN 0.224 nan 8.360 nan 0.000 0.510 115 F N 1.084 121.050 119.950 0.027 0.000 2.445 115 F HA 0.194 4.721 4.527 0.000 0.000 0.359 115 F C 0.675 176.501 175.800 0.043 0.000 1.101 115 F CA -0.917 57.101 58.000 0.031 0.000 1.177 115 F CB 0.867 39.884 39.000 0.027 0.000 1.110 115 F HN -0.155 nan 8.300 nan 0.000 0.522 116 V N 1.956 121.464 119.914 -0.677 0.000 3.017 116 V HA 0.397 4.517 4.120 0.000 0.000 0.354 116 V C -0.121 175.686 176.094 -0.478 0.000 1.389 116 V CA -0.149 61.888 62.300 -0.439 0.000 1.163 116 V CB -0.156 31.562 31.823 -0.175 0.000 1.178 116 V HN 0.784 nan 8.190 nan 0.000 0.547 117 E N 0.307 119.850 120.200 -1.095 0.000 2.815 117 E HA 0.210 4.560 4.350 0.000 0.000 0.211 117 E C 0.831 177.234 176.600 -0.329 0.000 1.004 117 E CA -0.262 55.777 56.400 -0.602 0.000 1.173 117 E CB 0.904 30.329 29.700 -0.458 0.000 1.163 117 E HN 0.532 nan 8.360 nan 0.000 0.449 118 Q N 0.236 119.978 119.800 -0.097 0.000 2.181 118 Q HA -0.226 4.114 4.340 0.000 0.000 0.205 118 Q C 2.013 178.073 176.000 0.100 0.000 0.980 118 Q CA 1.617 57.512 55.803 0.153 0.000 0.862 118 Q CB -0.327 28.509 28.738 0.163 0.000 0.905 118 Q HN 0.558 nan 8.270 nan 0.000 0.429 119 H N -0.176 118.894 119.070 -0.000 0.000 2.353 119 H HA -0.081 4.475 4.556 0.000 0.000 0.300 119 H C 1.817 177.159 175.328 0.025 0.000 1.090 119 H CA 1.288 57.339 56.048 0.004 0.000 1.327 119 H CB -0.718 29.032 29.762 -0.019 0.000 1.383 119 H HN 0.268 nan 8.280 nan 0.000 0.508 120 L N 0.654 121.544 121.223 -0.555 0.000 2.093 120 L HA -0.112 4.228 4.340 0.000 0.000 0.208 120 L C 2.961 179.790 176.870 -0.069 0.000 1.085 120 L CA 0.818 55.489 54.840 -0.283 0.000 0.755 120 L CB -0.370 41.501 42.059 -0.315 0.000 0.904 120 L HN 0.097 nan 8.230 nan 0.000 0.435 121 V N 0.162 120.078 119.914 0.003 0.000 2.295 121 V HA -0.277 3.843 4.120 0.000 0.000 0.246 121 V C 2.365 178.479 176.094 0.034 0.000 1.049 121 V CA 1.481 63.815 62.300 0.057 0.000 1.024 121 V CB -0.367 31.532 31.823 0.127 0.000 0.648 121 V HN 0.303 nan 8.190 nan 0.000 0.447 122 I N 0.749 121.341 120.570 0.037 0.000 2.614 122 I HA -0.113 4.057 4.170 0.000 0.000 0.258 122 I C 2.148 178.285 176.117 0.034 0.000 1.189 122 I CA 0.986 62.303 61.300 0.028 0.000 1.462 122 I CB -1.664 36.351 38.000 0.026 0.000 1.092 122 I HN 0.372 nan 8.210 nan 0.000 0.442 123 N N 1.716 120.435 118.700 0.032 0.000 2.205 123 N HA -0.145 4.595 4.740 0.000 0.000 0.186 123 N C 2.061 177.589 175.510 0.029 0.000 1.015 123 N CA 1.435 54.505 53.050 0.034 0.000 0.862 123 N CB -0.633 37.864 38.487 0.018 0.000 0.986 123 N HN 0.430 nan 8.380 nan 0.000 0.429 124 G N 0.524 109.335 108.800 0.019 0.000 2.529 124 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 124 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 124 G C 1.633 176.527 174.900 -0.009 0.000 1.177 124 G CA 1.490 46.598 45.100 0.013 0.000 0.773 124 G HN 0.483 nan 8.290 nan 0.000 0.573 125 A N 0.340 123.147 122.820 -0.020 0.000 1.872 125 A HA 0.098 4.418 4.320 0.000 0.000 0.214 125 A C 2.727 180.302 177.584 -0.015 0.000 1.187 125 A CA 2.168 54.172 52.037 -0.054 0.000 0.614 125 A CB -0.629 18.326 19.000 -0.075 0.000 0.826 125 A HN 0.319 nan 8.150 nan 0.000 0.442 126 S N 0.813 116.554 115.700 0.069 0.000 2.368 126 S HA -0.158 4.312 4.470 0.000 0.000 0.225 126 S C 1.886 176.578 174.600 0.155 0.000 1.030 126 S CA 1.434 59.776 58.200 0.236 0.000 0.999 126 S CB -0.466 62.902 63.200 0.279 0.000 0.844 126 S HN 0.648 nan 8.310 nan 0.000 0.459 127 N N 1.658 120.402 118.700 0.073 0.000 2.142 127 N HA -0.014 4.726 4.740 0.000 0.000 0.186 127 N C 1.716 177.248 175.510 0.038 0.000 1.023 127 N CA 0.698 53.776 53.050 0.048 0.000 0.852 127 N CB -0.641 37.868 38.487 0.036 0.000 0.998 127 N HN 0.349 nan 8.380 nan 0.000 0.424 128 L N 0.560 121.792 121.223 0.015 0.000 2.017 128 L HA -0.097 4.243 4.340 0.000 0.000 0.208 128 L C 1.846 178.708 176.870 -0.013 0.000 1.073 128 L CA 1.112 55.945 54.840 -0.012 0.000 0.745 128 L CB -0.174 41.833 42.059 -0.087 0.000 0.894 128 L HN 0.001 nan 8.230 nan 0.000 0.432 129 I N 0.572 121.133 120.570 -0.015 0.000 2.179 129 I HA -0.262 3.908 4.170 0.000 0.000 0.242 129 I C 2.822 178.961 176.117 0.037 0.000 1.088 129 I CA 1.624 62.917 61.300 -0.013 0.000 1.357 129 I CB -1.767 36.194 38.000 -0.065 0.000 1.051 129 I HN 0.381 nan 8.210 nan 0.000 0.409 130 A N 0.068 122.936 122.820 0.080 0.000 1.930 130 A HA -0.152 4.168 4.320 0.000 0.000 0.217 130 A C 2.408 180.012 177.584 0.033 0.000 1.175 130 A CA 2.080 54.155 52.037 0.064 0.000 0.627 130 A CB -0.950 18.082 19.000 0.054 0.000 0.815 130 A HN 0.404 nan 8.150 nan 0.000 0.443 131 T N -0.087 114.485 114.554 0.029 0.000 2.708 131 T HA -0.125 4.225 4.350 0.000 0.000 0.266 131 T C 1.988 176.699 174.700 0.019 0.000 1.037 131 T CA 2.064 64.179 62.100 0.024 0.000 1.146 131 T CB -0.574 68.312 68.868 0.030 0.000 0.865 131 T HN 0.626 nan 8.240 nan 0.000 0.435 132 V N -0.587 119.336 119.914 0.014 0.000 2.788 132 V HA 0.210 4.330 4.120 0.000 0.000 0.251 132 V C 1.965 178.060 176.094 0.003 0.000 1.068 132 V CA 1.192 63.497 62.300 0.008 0.000 1.090 132 V CB -0.757 31.067 31.823 0.002 0.000 0.710 132 V HN 0.416 nan 8.190 nan 0.000 0.467 133 L N 0.655 121.882 121.223 0.006 0.000 2.513 133 L HA 0.570 4.910 4.340 0.000 0.000 0.222 133 L C 1.646 178.523 176.870 0.012 0.000 1.096 133 L CA 0.573 55.417 54.840 0.006 0.000 0.857 133 L CB -0.453 41.610 42.059 0.007 0.000 1.026 133 L HN 0.642 nan 8.230 nan 0.000 0.469 134 G N 0.650 109.458 108.800 0.014 0.000 2.552 134 G HA2 -0.312 3.648 3.960 0.000 0.000 0.265 134 G HA3 -0.312 3.648 3.960 0.000 0.000 0.265 134 G C 0.675 175.585 174.900 0.017 0.000 1.234 134 G CA 0.205 45.313 45.100 0.014 0.000 0.944 134 G HN 0.157 nan 8.290 nan 0.000 0.568 135 E N 1.220 121.428 120.200 0.014 0.000 2.097 135 E HA -0.110 4.240 4.350 0.000 0.000 0.196 135 E C 0.404 177.014 176.600 0.017 0.000 1.000 135 E CA 2.139 58.545 56.400 0.011 0.000 0.804 135 E CB -1.142 28.564 29.700 0.010 0.000 0.740 135 E HN 0.393 nan 8.360 nan 0.000 0.454 136 P HA -0.089 nan 4.420 nan 0.000 0.221 136 P C 1.286 178.607 177.300 0.035 0.000 1.145 136 P CA 1.510 64.625 63.100 0.025 0.000 0.795 136 P CB -0.230 31.485 31.700 0.025 0.000 0.775 137 G N -0.575 108.252 108.800 0.045 0.000 2.534 137 G HA2 -0.124 3.836 3.960 0.000 0.000 0.217 137 G HA3 -0.124 3.836 3.960 0.000 0.000 0.217 137 G C 0.700 175.712 174.900 0.187 0.000 1.128 137 G CA -0.096 45.056 45.100 0.086 0.000 0.784 137 G HN 0.257 nan 8.290 nan 0.000 0.542 138 R N 1.431 121.979 120.500 0.081 0.000 2.347 138 R HA 0.297 4.637 4.340 0.000 0.000 0.304 138 R C -0.319 175.972 176.300 -0.015 0.000 1.072 138 R CA -0.077 56.006 56.100 -0.028 0.000 0.980 138 R CB 0.355 30.612 30.300 -0.071 0.000 0.986 138 R HN 0.545 nan 8.270 nan 0.000 0.448 139 H N -0.326 118.728 119.070 -0.026 0.000 2.928 139 H HA 0.533 5.089 4.556 0.000 0.000 0.371 139 H C -0.880 174.429 175.328 -0.032 0.000 1.186 139 H CA -1.097 54.931 56.048 -0.034 0.000 1.134 139 H CB 1.246 30.982 29.762 -0.043 0.000 1.824 139 H HN 0.612 nan 8.280 nan 0.000 0.554 140 A N 1.565 124.426 122.820 0.068 0.000 2.346 140 A HA 0.543 4.863 4.320 0.000 0.000 0.252 140 A C 0.293 177.933 177.584 0.094 0.000 1.089 140 A CA -0.306 51.750 52.037 0.031 0.000 0.797 140 A CB 0.365 19.375 19.000 0.017 0.000 1.047 140 A HN 0.813 nan 8.150 nan 0.000 0.494 141 R N -1.086 119.443 120.500 0.048 0.000 2.663 141 R HA 0.588 4.928 4.340 0.000 0.000 0.267 141 R C -1.481 174.819 176.300 0.001 0.000 1.038 141 R CA -0.139 55.991 56.100 0.051 0.000 0.886 141 R CB 1.920 32.274 30.300 0.089 0.000 1.249 141 R HN 1.170 nan 8.270 nan 0.000 0.463 142 A N 1.287 124.085 122.820 -0.036 0.000 2.401 142 A HA 0.883 5.203 4.320 0.000 0.000 0.310 142 A C -1.540 176.001 177.584 -0.073 0.000 1.075 142 A CA -0.408 51.603 52.037 -0.044 0.000 0.746 142 A CB 1.985 20.959 19.000 -0.045 0.000 1.277 142 A HN 0.727 nan 8.150 nan 0.000 0.425 143 A N 1.180 123.985 122.820 -0.025 0.000 2.385 143 A HA 0.724 5.044 4.320 0.000 0.000 0.290 143 A C -0.540 177.069 177.584 0.041 0.000 1.094 143 A CA -0.080 51.957 52.037 -0.002 0.000 0.729 143 A CB 0.871 19.903 19.000 0.053 0.000 1.194 143 A HN 2.277 nan 8.150 nan 0.000 0.442 144 V N -0.047 119.910 119.914 0.072 0.000 3.114 144 V HA 1.021 5.141 4.120 0.000 0.000 0.308 144 V C 0.244 176.439 176.094 0.167 0.000 1.168 144 V CA -0.070 62.303 62.300 0.122 0.000 1.015 144 V CB 1.352 33.269 31.823 0.157 0.000 1.050 144 V HN 1.395 nan 8.190 nan 0.000 0.433 148 S N -1.356 114.346 115.700 0.004 0.000 2.645 148 S HA 0.719 5.189 4.470 0.000 0.000 0.268 148 S C -1.433 173.161 174.600 -0.010 0.000 1.110 148 S CA -0.611 57.588 58.200 -0.001 0.000 0.823 148 S CB 0.798 63.989 63.200 -0.015 0.000 1.091 148 S HN 0.823 nan 8.310 nan 0.000 0.466 149 L N 0.188 121.409 121.223 -0.002 0.000 2.376 149 L HA 0.655 4.995 4.340 0.000 0.000 0.258 149 L C -2.772 174.097 176.870 -0.002 0.000 1.013 149 L CA -2.583 52.258 54.840 0.002 0.000 0.822 149 L CB 2.244 44.331 42.059 0.047 0.000 1.388 149 L HN 0.450 nan 8.230 nan 0.000 0.413 150 P HA 0.067 nan 4.420 nan 0.000 0.264 150 P C -0.427 176.945 177.300 0.120 0.000 1.183 150 P CA 0.328 63.398 63.100 -0.050 0.000 0.763 150 P CB 0.015 31.757 31.700 0.070 0.000 0.807 151 F N 0.334 120.288 119.950 0.006 0.000 3.006 151 F HA -0.294 4.233 4.527 0.000 0.000 0.289 151 F C 1.140 176.944 175.800 0.007 0.000 0.772 151 F CA 0.947 58.953 58.000 0.010 0.000 1.162 151 F CB -2.595 36.415 39.000 0.017 0.000 1.382 151 F HN 0.406 nan 8.300 nan 0.000 0.406 152 N N -0.987 117.772 118.700 0.098 0.000 2.782 152 N HA -0.182 4.558 4.740 0.000 0.000 0.251 152 N C 0.323 175.883 175.510 0.082 0.000 1.101 152 N CA 0.791 53.881 53.050 0.066 0.000 0.764 152 N CB -0.998 37.520 38.487 0.052 0.000 1.122 152 N HN 0.882 nan 8.380 nan 0.000 0.561 153 A N -0.461 122.429 122.820 0.117 0.000 2.531 153 A HA 0.312 4.632 4.320 0.000 0.000 0.236 153 A C 1.474 179.096 177.584 0.063 0.000 1.062 153 A CA 0.832 52.926 52.037 0.096 0.000 0.760 153 A CB 0.176 19.247 19.000 0.118 0.000 0.995 153 A HN 0.383 nan 8.150 nan 0.000 0.501 154 S N 0.017 115.743 115.700 0.043 0.000 2.436 154 S HA 0.145 4.615 4.470 0.000 0.000 0.228 154 S C 0.411 175.038 174.600 0.044 0.000 1.014 154 S CA 0.969 59.183 58.200 0.023 0.000 0.950 154 S CB -0.100 63.096 63.200 -0.006 0.000 0.784 154 S HN 0.613 nan 8.310 nan 0.000 0.504 155 V N 0.934 120.886 119.914 0.063 0.000 2.932 155 V HA 0.499 4.619 4.120 0.000 0.000 0.307 155 V C -0.770 175.390 176.094 0.109 0.000 1.147 155 V CA -0.931 61.421 62.300 0.086 0.000 0.951 155 V CB 2.307 34.163 31.823 0.055 0.000 1.031 155 V HN 0.171 nan 8.190 nan 0.000 0.426 156 E N 3.421 123.723 120.200 0.170 0.000 2.272 156 E HA 0.754 5.104 4.350 0.000 0.000 0.269 156 E C -1.906 174.832 176.600 0.230 0.000 0.877 156 E CA -0.640 55.883 56.400 0.205 0.000 0.755 156 E CB 2.223 32.070 29.700 0.245 0.000 1.192 156 E HN 0.697 nan 8.360 nan 0.000 0.422 157 I N 3.624 124.274 120.570 0.135 0.000 2.569 157 I HA 0.280 4.450 4.170 0.000 0.000 0.290 157 I C -0.852 175.297 176.117 0.054 0.000 1.088 157 I CA -0.997 60.317 61.300 0.024 0.000 1.047 157 I CB 1.817 39.786 38.000 -0.051 0.000 1.237 157 I HN 0.557 nan 8.210 nan 0.000 0.421 158 D N 5.342 125.766 120.400 0.040 0.000 2.442 158 D HA 0.853 5.493 4.640 0.000 0.000 0.254 158 D C -0.827 175.461 176.300 -0.021 0.000 1.069 158 D CA -0.735 53.306 54.000 0.068 0.000 1.017 158 D CB 2.103 43.008 40.800 0.176 0.000 1.172 158 D HN 0.651 nan 8.370 nan 0.000 0.561 159 A N -0.186 122.623 122.820 -0.017 0.000 2.594 159 A HA 0.653 4.973 4.320 0.000 0.000 0.295 159 A C -1.261 176.237 177.584 -0.143 0.000 1.071 159 A CA -0.867 51.116 52.037 -0.090 0.000 0.685 159 A CB 1.112 20.048 19.000 -0.107 0.000 1.285 159 A HN 0.536 nan 8.150 nan 0.000 0.405 160 I N 1.421 121.862 120.570 -0.215 0.000 2.436 160 I HA 0.535 4.705 4.170 0.000 0.000 0.289 160 I C -1.009 174.975 176.117 -0.222 0.000 1.010 160 I CA -0.943 60.140 61.300 -0.362 0.000 1.098 160 I CB 2.047 39.759 38.000 -0.480 0.000 1.266 160 I HN 0.320 nan 8.210 nan 0.000 0.434 161 V N 5.348 125.144 119.914 -0.196 0.000 2.531 161 V HA 0.287 4.407 4.120 0.000 0.000 0.301 161 V C -0.104 175.933 176.094 -0.096 0.000 1.034 161 V CA -0.727 61.500 62.300 -0.122 0.000 0.865 161 V CB 1.939 33.697 31.823 -0.108 0.000 0.995 161 V HN 0.725 nan 8.190 nan 0.000 0.424 162 E N 5.027 125.188 120.200 -0.066 0.000 2.289 162 E HA 0.546 4.896 4.350 0.000 0.000 0.278 162 E C -0.861 175.716 176.600 -0.038 0.000 1.032 162 E CA -0.348 56.027 56.400 -0.041 0.000 0.854 162 E CB 1.022 30.708 29.700 -0.024 0.000 1.046 162 E HN 0.730 nan 8.360 nan 0.000 0.409 163 I N 0.428 120.977 120.570 -0.036 0.000 2.892 163 I HA 0.456 4.626 4.170 0.000 0.000 0.306 163 I C -0.626 175.465 176.117 -0.042 0.000 1.078 163 I CA -1.216 60.056 61.300 -0.046 0.000 1.032 163 I CB 1.977 39.938 38.000 -0.064 0.000 1.229 163 I HN 0.196 nan 8.210 nan 0.000 0.435 164 D N 4.402 124.765 120.400 -0.062 0.000 2.339 164 D HA 0.383 5.023 4.640 0.000 0.000 0.256 164 D C 0.083 176.334 176.300 -0.082 0.000 1.214 164 D CA 0.307 54.262 54.000 -0.076 0.000 0.877 164 D CB 1.635 42.358 40.800 -0.129 0.000 1.111 164 D HN 0.512 nan 8.370 nan 0.000 0.478 165 V N 0.000 119.882 119.914 -0.054 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 165 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556