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_J DATA FIRST_RESID 3 DATA SEQUENCE ENLYFQGXSD VIEGRLKELG FTLPVXXXXX ANYVPFTISG NLLYVSGQLP DATA SEQUENCE XESGKIAVTG LVGRDVDVAS AQRAAELCAV NILAQVKAAL NGDLSKIRRV DATA SEQUENCE IKLNGFVASV PEFVEQHLVI NGASNLIATV LGEPGRHARA AVGXASLPFN DATA SEQUENCE ASVEIDAIVE ID 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.780 176.600 0.300 0.000 1.382 3 E CA 0.000 56.492 56.400 0.154 0.000 0.976 3 E CB 0.000 29.814 29.700 0.189 0.000 0.812 4 N N 0.847 119.692 118.700 0.241 0.000 2.223 4 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 4 N C 1.906 177.537 175.510 0.203 0.000 1.016 4 N CA 1.333 54.529 53.050 0.242 0.000 0.863 4 N CB 0.017 38.584 38.487 0.133 0.000 0.983 4 N HN 0.179 nan 8.380 nan 0.000 0.429 5 L N -0.402 120.906 121.223 0.142 0.000 2.072 5 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 5 L C 1.857 178.776 176.870 0.082 0.000 1.079 5 L CA 1.510 56.407 54.840 0.094 0.000 0.752 5 L CB -1.222 40.880 42.059 0.071 0.000 0.906 5 L HN 0.271 nan 8.230 nan 0.000 0.436 6 Y N -0.763 119.500 120.300 -0.060 0.000 2.097 6 Y HA -0.326 4.224 4.550 0.000 0.000 0.282 6 Y C 2.258 178.039 175.900 -0.199 0.000 1.152 6 Y CA 2.068 60.059 58.100 -0.181 0.000 1.136 6 Y CB -0.531 37.732 38.460 -0.327 0.000 0.975 6 Y HN 0.188 nan 8.280 nan 0.000 0.498 7 F N 0.536 120.537 119.950 0.085 0.000 2.134 7 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 7 F C 2.769 178.532 175.800 -0.062 0.000 1.097 7 F CA 1.964 59.958 58.000 -0.009 0.000 1.264 7 F CB -1.078 37.956 39.000 0.057 0.000 1.001 7 F HN 0.151 nan 8.300 nan 0.000 0.479 8 Q N 0.588 120.475 119.800 0.145 0.000 2.096 8 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 8 Q C 1.589 177.581 176.000 -0.014 0.000 0.982 8 Q CA 1.143 56.981 55.803 0.058 0.000 0.850 8 Q CB -0.640 28.130 28.738 0.053 0.000 0.901 8 Q HN 0.396 nan 8.270 nan 0.000 0.422 12 D N 2.220 122.603 120.400 -0.028 0.000 2.123 12 D HA -0.035 4.605 4.640 -0.000 0.000 0.196 12 D C 1.906 178.191 176.300 -0.026 0.000 0.992 12 D CA 1.256 55.241 54.000 -0.024 0.000 0.833 12 D CB -0.264 40.520 40.800 -0.027 0.000 0.954 12 D HN 0.273 nan 8.370 nan 0.000 0.455 13 V N 0.920 120.809 119.914 -0.042 0.000 2.358 13 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 13 V C 2.483 178.563 176.094 -0.023 0.000 1.047 13 V CA 1.015 63.292 62.300 -0.039 0.000 1.035 13 V CB -0.302 31.485 31.823 -0.060 0.000 0.658 13 V HN 0.163 nan 8.190 nan 0.000 0.452 14 I N -0.090 120.465 120.570 -0.024 0.000 2.142 14 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 14 I C 2.558 178.674 176.117 -0.002 0.000 1.078 14 I CA 1.827 63.119 61.300 -0.012 0.000 1.343 14 I CB -0.441 37.551 38.000 -0.013 0.000 1.046 14 I HN 0.339 nan 8.210 nan 0.000 0.405 15 E N 0.598 120.797 120.200 -0.002 0.000 2.204 15 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 15 E C 2.268 178.878 176.600 0.016 0.000 0.990 15 E CA 1.038 57.443 56.400 0.009 0.000 0.821 15 E CB -0.281 29.423 29.700 0.006 0.000 0.750 15 E HN 0.630 nan 8.360 nan 0.000 0.477 16 G N 1.292 110.096 108.800 0.007 0.000 2.402 16 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.216 16 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 16 G C 1.539 176.448 174.900 0.016 0.000 1.162 16 G CA 0.344 45.449 45.100 0.008 0.000 0.777 16 G HN 0.106 nan 8.290 nan 0.000 0.539 17 R N -0.628 119.881 120.500 0.015 0.000 2.105 17 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 17 R C 2.428 178.756 176.300 0.048 0.000 1.135 17 R CA 1.091 57.205 56.100 0.024 0.000 0.967 17 R CB -0.477 29.833 30.300 0.017 0.000 0.861 17 R HN 0.357 nan 8.270 nan 0.000 0.442 18 L N 1.573 122.829 121.223 0.055 0.000 2.056 18 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 18 L C 1.712 178.663 176.870 0.134 0.000 1.078 18 L CA 1.822 56.724 54.840 0.103 0.000 0.749 18 L CB -0.250 41.855 42.059 0.078 0.000 0.901 18 L HN -0.031 nan 8.230 nan 0.000 0.433 19 K N -0.436 120.010 120.400 0.078 0.000 2.097 19 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 19 K C 1.930 178.545 176.600 0.026 0.000 1.049 19 K CA 1.778 58.095 56.287 0.049 0.000 0.933 19 K CB -0.164 32.352 32.500 0.026 0.000 0.717 19 K HN 0.476 nan 8.250 nan 0.000 0.442 20 E N 0.697 120.915 120.200 0.029 0.000 2.153 20 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 20 E C 1.723 178.336 176.600 0.022 0.000 0.988 20 E CA 0.785 57.195 56.400 0.017 0.000 0.811 20 E CB -0.036 29.675 29.700 0.019 0.000 0.746 20 E HN 0.274 nan 8.360 nan 0.000 0.466 21 L N -0.676 120.589 121.223 0.069 0.000 2.552 21 L HA 0.062 4.402 4.340 -0.000 0.000 0.227 21 L C 1.434 178.279 176.870 -0.042 0.000 1.146 21 L CA 0.550 55.452 54.840 0.103 0.000 0.858 21 L CB 0.074 42.288 42.059 0.257 0.000 0.969 21 L HN 0.327 nan 8.230 nan 0.000 0.451 22 G N -0.774 107.948 108.800 -0.130 0.000 2.168 22 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.197 22 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.197 22 G C -0.085 174.489 174.900 -0.543 0.000 0.997 22 G CA -0.651 44.225 45.100 -0.373 0.000 0.658 22 G HN 0.147 nan 8.290 nan 0.000 0.513 23 F N 1.569 121.516 119.950 -0.005 0.000 2.495 23 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 23 F C 0.758 176.555 175.800 -0.006 0.000 1.103 23 F CA -0.182 57.815 58.000 -0.005 0.000 0.949 23 F CB 2.144 41.142 39.000 -0.005 0.000 1.142 23 F HN 0.163 nan 8.300 nan 0.000 0.457 24 T N 0.975 115.630 114.554 0.168 0.000 2.895 24 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 24 T C -0.433 174.326 174.700 0.100 0.000 1.014 24 T CA -0.892 61.269 62.100 0.101 0.000 1.037 24 T CB 0.972 69.872 68.868 0.054 0.000 1.006 24 T HN 0.490 nan 8.240 nan 0.000 0.468 25 L N 4.264 125.523 121.223 0.061 0.000 2.455 25 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 25 L C -1.349 175.541 176.870 0.033 0.000 1.174 25 L CA -1.661 53.202 54.840 0.037 0.000 0.869 25 L CB 0.094 42.163 42.059 0.018 0.000 1.130 25 L HN 0.609 nan 8.230 nan 0.000 0.474 26 P HA 0.146 nan 4.420 nan 0.000 0.274 26 P C -0.067 177.244 177.300 0.018 0.000 1.237 26 P CA -0.479 62.635 63.100 0.022 0.000 0.793 26 P CB 0.844 32.555 31.700 0.019 0.000 0.977 34 N N -0.993 117.661 118.700 -0.076 0.000 2.515 34 N HA 0.142 4.882 4.740 -0.000 0.000 0.185 34 N C -0.139 175.426 175.510 0.091 0.000 1.109 34 N CA 1.156 54.216 53.050 0.016 0.000 0.903 34 N CB -0.098 38.428 38.487 0.065 0.000 0.969 34 N HN 0.612 nan 8.380 nan 0.000 0.450 35 Y N -1.106 119.177 120.300 -0.028 0.000 2.509 35 Y HA 0.676 5.226 4.550 -0.000 0.000 0.341 35 Y C -0.253 175.616 175.900 -0.051 0.000 1.038 35 Y CA -1.661 56.419 58.100 -0.033 0.000 1.089 35 Y CB 0.726 39.177 38.460 -0.015 0.000 1.241 35 Y HN -0.301 nan 8.280 nan 0.000 0.468 36 V N -0.880 119.012 119.914 -0.036 0.000 2.960 36 V HA 0.567 4.687 4.120 -0.000 0.000 0.315 36 V C -2.254 173.788 176.094 -0.086 0.000 1.087 36 V CA -2.495 59.702 62.300 -0.171 0.000 0.982 36 V CB 1.678 33.363 31.823 -0.231 0.000 1.039 36 V HN 0.695 nan 8.190 nan 0.000 0.437 37 P HA 0.065 nan 4.420 nan 0.000 0.220 37 P C -0.177 177.201 177.300 0.131 0.000 1.148 37 P CA 1.348 64.450 63.100 0.003 0.000 0.803 37 P CB -0.197 31.521 31.700 0.031 0.000 0.782 38 F N -3.000 116.990 119.950 0.066 0.000 2.693 38 F HA 0.683 5.210 4.527 0.000 0.000 0.309 38 F C -0.981 174.865 175.800 0.076 0.000 1.129 38 F CA -1.251 56.798 58.000 0.081 0.000 0.948 38 F CB 0.637 39.674 39.000 0.062 0.000 1.315 38 F HN -0.266 nan 8.300 nan 0.000 0.447 39 T N -0.396 114.367 114.554 0.349 0.000 2.896 39 T HA 0.852 5.202 4.350 -0.000 0.000 0.297 39 T C -1.176 173.711 174.700 0.311 0.000 1.108 39 T CA -0.770 61.481 62.100 0.252 0.000 1.004 39 T CB 2.093 71.023 68.868 0.103 0.000 1.159 39 T HN 0.810 nan 8.240 nan 0.000 0.499 40 I N 1.370 122.075 120.570 0.225 0.000 2.498 40 I HA 0.565 4.735 4.170 -0.000 0.000 0.290 40 I C -0.397 175.802 176.117 0.137 0.000 1.032 40 I CA -0.848 60.567 61.300 0.190 0.000 1.073 40 I CB 2.278 40.364 38.000 0.143 0.000 1.251 40 I HN 0.731 nan 8.210 nan 0.000 0.426 41 S N 4.085 119.877 115.700 0.153 0.000 2.659 41 S HA 0.729 5.199 4.470 -0.000 0.000 0.312 41 S C 0.290 174.949 174.600 0.098 0.000 1.114 41 S CA 0.384 58.645 58.200 0.103 0.000 1.063 41 S CB 0.973 64.225 63.200 0.087 0.000 0.996 41 S HN 1.124 nan 8.310 nan 0.000 0.478 42 G N 5.188 114.026 108.800 0.064 0.000 2.596 42 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.304 42 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.304 42 G C 0.283 175.211 174.900 0.046 0.000 1.189 42 G CA 0.613 45.743 45.100 0.050 0.000 0.986 42 G HN 1.255 nan 8.290 nan 0.000 0.548 43 N N 0.813 119.538 118.700 0.041 0.000 2.273 43 N HA 0.344 5.084 4.740 -0.000 0.000 0.231 43 N C 0.200 175.724 175.510 0.024 0.000 1.134 43 N CA 0.041 53.105 53.050 0.024 0.000 0.856 43 N CB 0.111 38.605 38.487 0.012 0.000 1.068 43 N HN 0.611 nan 8.380 nan 0.000 0.510 44 L N 0.838 122.096 121.223 0.058 0.000 2.296 44 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 44 L C -0.869 176.061 176.870 0.100 0.000 1.023 44 L CA -1.202 53.665 54.840 0.046 0.000 0.812 44 L CB 1.801 43.909 42.059 0.082 0.000 1.223 44 L HN 0.052 nan 8.230 nan 0.000 0.421 45 L N 4.335 125.563 121.223 0.008 0.000 2.280 45 L HA 0.392 4.732 4.340 -0.000 0.000 0.287 45 L C -1.187 175.675 176.870 -0.013 0.000 1.023 45 L CA 0.041 54.913 54.840 0.053 0.000 0.819 45 L CB 0.708 42.745 42.059 -0.036 0.000 1.212 45 L HN 0.263 nan 8.230 nan 0.000 0.420 46 Y N 4.551 124.901 120.300 0.083 0.000 2.385 46 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 46 Y C -0.007 175.976 175.900 0.138 0.000 0.965 46 Y CA -0.544 57.610 58.100 0.091 0.000 1.180 46 Y CB 1.488 40.000 38.460 0.088 0.000 1.139 46 Y HN 0.312 nan 8.280 nan 0.000 0.502 47 V N 3.554 123.587 119.914 0.199 0.000 2.427 47 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 47 V C 0.215 176.425 176.094 0.194 0.000 1.034 47 V CA -0.852 61.570 62.300 0.203 0.000 0.893 47 V CB 1.474 33.359 31.823 0.104 0.000 0.982 47 V HN 0.785 nan 8.190 nan 0.000 0.452 48 S N 2.892 118.716 115.700 0.206 0.000 2.569 48 S HA 0.236 4.706 4.470 -0.000 0.000 0.274 48 S C 0.909 175.607 174.600 0.164 0.000 1.353 48 S CA 0.082 58.393 58.200 0.186 0.000 1.023 48 S CB 0.679 63.998 63.200 0.198 0.000 0.876 48 S HN 1.141 nan 8.310 nan 0.000 0.540 49 G N 2.173 111.074 108.800 0.168 0.000 2.202 49 G HA2 0.153 4.113 3.960 -0.000 0.000 0.251 49 G HA3 0.153 4.113 3.960 -0.000 0.000 0.251 49 G C -0.287 174.701 174.900 0.147 0.000 1.219 49 G CA -0.258 44.949 45.100 0.178 0.000 0.943 49 G HN 0.482 nan 8.290 nan 0.000 0.465 50 Q N 1.171 121.043 119.800 0.120 0.000 2.266 50 Q HA 0.501 4.841 4.340 -0.000 0.000 0.261 50 Q C 0.202 176.252 176.000 0.084 0.000 0.985 50 Q CA -0.506 55.350 55.803 0.088 0.000 0.873 50 Q CB 2.412 31.182 28.738 0.052 0.000 1.306 50 Q HN 0.473 nan 8.270 nan 0.000 0.447 51 L N 2.519 123.783 121.223 0.069 0.000 2.365 51 L HA 0.585 4.925 4.340 -0.000 0.000 0.267 51 L C -1.988 174.899 176.870 0.028 0.000 1.033 51 L CA -2.018 52.860 54.840 0.063 0.000 0.802 51 L CB 1.177 43.278 42.059 0.070 0.000 1.267 51 L HN 0.382 nan 8.230 nan 0.000 0.457 55 S N 2.335 118.045 115.700 0.016 0.000 3.581 55 S HA -0.238 4.232 4.470 -0.000 0.000 0.354 55 S C 0.979 175.575 174.600 -0.007 0.000 1.059 55 S CA 1.540 59.743 58.200 0.005 0.000 1.060 55 S CB -1.609 61.593 63.200 0.005 0.000 0.908 55 S HN 1.429 nan 8.310 nan 0.000 0.475 56 G N -0.463 108.328 108.800 -0.015 0.000 2.162 56 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.260 56 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.260 56 G C -0.162 174.708 174.900 -0.051 0.000 0.976 56 G CA 0.941 46.021 45.100 -0.033 0.000 0.655 56 G HN 0.701 nan 8.290 nan 0.000 0.533 57 K N -0.402 119.974 120.400 -0.041 0.000 2.385 57 K HA 0.617 4.937 4.320 -0.000 0.000 0.248 57 K C 0.179 176.753 176.600 -0.045 0.000 0.955 57 K CA -1.270 54.986 56.287 -0.050 0.000 0.816 57 K CB 1.538 34.022 32.500 -0.026 0.000 1.250 57 K HN -0.019 nan 8.250 nan 0.000 0.434 58 I N 2.843 123.380 120.570 -0.054 0.000 2.494 58 I HA -0.016 4.154 4.170 -0.000 0.000 0.289 58 I C 1.202 177.321 176.117 0.004 0.000 1.106 58 I CA 0.551 61.837 61.300 -0.024 0.000 1.369 58 I CB 0.179 38.179 38.000 -0.001 0.000 1.410 58 I HN 0.842 nan 8.210 nan 0.000 0.523 59 A N 6.906 129.733 122.820 0.012 0.000 2.067 59 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 59 A C 0.831 178.428 177.584 0.022 0.000 1.156 59 A CA 0.617 52.666 52.037 0.020 0.000 0.683 59 A CB 0.288 19.308 19.000 0.033 0.000 0.808 59 A HN 0.461 nan 8.150 nan 0.000 0.455 60 V N 0.928 120.856 119.914 0.023 0.000 2.569 60 V HA 0.506 4.626 4.120 -0.000 0.000 0.301 60 V C -0.411 175.696 176.094 0.021 0.000 1.044 60 V CA -0.083 62.228 62.300 0.018 0.000 0.874 60 V CB 1.545 33.377 31.823 0.016 0.000 1.002 60 V HN 0.450 nan 8.190 nan 0.000 0.424 61 T N 0.635 115.199 114.554 0.016 0.000 2.906 61 T HA 0.958 5.308 4.350 -0.000 0.000 0.295 61 T C 0.060 174.763 174.700 0.005 0.000 1.075 61 T CA -0.114 61.999 62.100 0.023 0.000 1.005 61 T CB 1.958 70.846 68.868 0.034 0.000 1.136 61 T HN 2.099 nan 8.240 nan 0.000 0.498 62 G N 0.617 109.420 108.800 0.006 0.000 2.655 62 G HA2 0.042 4.002 3.960 -0.000 0.000 0.680 62 G HA3 0.042 4.002 3.960 -0.000 0.000 0.680 62 G C -1.082 173.801 174.900 -0.029 0.000 1.302 62 G CA -0.748 44.346 45.100 -0.010 0.000 0.872 62 G HN 1.012 nan 8.290 nan 0.000 0.540 63 L N 0.172 121.371 121.223 -0.040 0.000 2.331 63 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 63 L C 1.046 177.832 176.870 -0.139 0.000 1.106 63 L CA -1.045 53.757 54.840 -0.064 0.000 0.824 63 L CB 1.245 43.283 42.059 -0.036 0.000 1.142 63 L HN 0.475 nan 8.230 nan 0.000 0.443 64 V N 2.847 122.617 119.914 -0.240 0.000 2.585 64 V HA 0.270 4.390 4.120 -0.000 0.000 0.296 64 V C 1.199 176.956 176.094 -0.562 0.000 1.035 64 V CA 0.946 62.931 62.300 -0.524 0.000 1.084 64 V CB 0.479 31.765 31.823 -0.894 0.000 0.953 64 V HN 1.133 nan 8.190 nan 0.000 0.483 65 G N 3.904 112.451 108.800 -0.423 0.000 2.175 65 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 65 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 65 G C 0.864 175.734 174.900 -0.050 0.000 0.982 65 G CA 0.685 45.705 45.100 -0.133 0.000 0.641 65 G HN 0.720 nan 8.290 nan 0.000 0.527 66 R N -0.920 119.534 120.500 -0.077 0.000 3.275 66 R HA 0.179 4.519 4.340 -0.000 0.000 0.154 66 R C 1.212 177.488 176.300 -0.040 0.000 0.843 66 R CA 0.650 56.727 56.100 -0.037 0.000 1.027 66 R CB -0.034 30.253 30.300 -0.022 0.000 1.423 66 R HN 0.157 nan 8.270 nan 0.000 0.530 67 D N 0.677 121.045 120.400 -0.053 0.000 2.338 67 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 67 D C 0.385 176.654 176.300 -0.051 0.000 0.997 67 D CA 0.806 54.782 54.000 -0.041 0.000 0.880 67 D CB 1.091 41.872 40.800 -0.032 0.000 0.980 67 D HN 0.145 nan 8.370 nan 0.000 0.509 68 V N 0.107 119.970 119.914 -0.085 0.000 2.876 68 V HA 0.505 4.625 4.120 -0.000 0.000 0.312 68 V C -0.951 175.064 176.094 -0.132 0.000 1.085 68 V CA -1.094 61.152 62.300 -0.091 0.000 0.945 68 V CB 2.488 34.260 31.823 -0.085 0.000 1.017 68 V HN -0.132 nan 8.190 nan 0.000 0.428 69 D N 2.542 122.888 120.400 -0.089 0.000 2.466 69 D HA 0.394 5.034 4.640 -0.000 0.000 0.262 69 D C 1.123 177.375 176.300 -0.081 0.000 1.177 69 D CA -0.361 53.591 54.000 -0.080 0.000 1.035 69 D CB 1.374 42.158 40.800 -0.026 0.000 1.105 69 D HN 0.247 nan 8.370 nan 0.000 0.551 70 V N 0.223 120.125 119.914 -0.021 0.000 2.343 70 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 70 V C 2.505 178.608 176.094 0.014 0.000 1.051 70 V CA 2.511 64.826 62.300 0.025 0.000 1.036 70 V CB -1.180 30.708 31.823 0.109 0.000 0.654 70 V HN 0.760 nan 8.190 nan 0.000 0.451 71 A N -0.326 122.502 122.820 0.013 0.000 1.877 71 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 71 A C 2.485 180.077 177.584 0.013 0.000 1.186 71 A CA 2.372 54.419 52.037 0.016 0.000 0.620 71 A CB -0.712 18.297 19.000 0.015 0.000 0.822 71 A HN 0.520 nan 8.150 nan 0.000 0.443 72 S N -0.169 115.531 115.700 -0.001 0.000 2.383 72 S HA 0.020 4.490 4.470 -0.000 0.000 0.227 72 S C 2.275 176.874 174.600 -0.003 0.000 1.026 72 S CA 1.052 59.252 58.200 -0.001 0.000 0.981 72 S CB -0.429 62.763 63.200 -0.013 0.000 0.818 72 S HN 0.793 nan 8.310 nan 0.000 0.472 73 A N 1.429 124.234 122.820 -0.025 0.000 1.933 73 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 73 A C 2.086 179.674 177.584 0.007 0.000 1.175 73 A CA 1.274 53.296 52.037 -0.025 0.000 0.628 73 A CB -0.574 18.384 19.000 -0.070 0.000 0.814 73 A HN 0.530 nan 8.150 nan 0.000 0.444 74 Q N -1.084 118.726 119.800 0.017 0.000 2.124 74 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 74 Q C 2.314 178.335 176.000 0.036 0.000 0.977 74 Q CA 1.680 57.499 55.803 0.027 0.000 0.850 74 Q CB -0.187 28.570 28.738 0.031 0.000 0.901 74 Q HN 0.590 nan 8.270 nan 0.000 0.429 75 R N 1.049 121.580 120.500 0.053 0.000 2.081 75 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 75 R C 1.965 178.300 176.300 0.058 0.000 1.131 75 R CA 1.675 57.828 56.100 0.088 0.000 0.960 75 R CB -0.738 29.617 30.300 0.092 0.000 0.856 75 R HN 0.240 nan 8.270 nan 0.000 0.436 76 A N 0.364 123.204 122.820 0.033 0.000 1.883 76 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 76 A C 2.425 180.009 177.584 -0.001 0.000 1.186 76 A CA 2.011 54.060 52.037 0.020 0.000 0.624 76 A CB -1.210 17.800 19.000 0.017 0.000 0.822 76 A HN 0.521 nan 8.150 nan 0.000 0.444 77 A N -0.322 122.496 122.820 -0.004 0.000 1.902 77 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 77 A C 1.902 179.443 177.584 -0.072 0.000 1.181 77 A CA 1.697 53.720 52.037 -0.023 0.000 0.623 77 A CB -0.584 18.411 19.000 -0.008 0.000 0.818 77 A HN 0.650 nan 8.150 nan 0.000 0.443 78 E N -0.105 120.043 120.200 -0.087 0.000 2.058 78 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 78 E C 1.956 178.349 176.600 -0.345 0.000 0.997 78 E CA 1.359 57.621 56.400 -0.230 0.000 0.801 78 E CB -0.349 29.227 29.700 -0.207 0.000 0.746 78 E HN 0.626 nan 8.360 nan 0.000 0.450 79 L N 0.424 121.525 121.223 -0.203 0.000 2.046 79 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 79 L C 2.639 179.443 176.870 -0.111 0.000 1.077 79 L CA 0.799 55.551 54.840 -0.146 0.000 0.747 79 L CB -0.446 41.608 42.059 -0.009 0.000 0.896 79 L HN 0.343 nan 8.230 nan 0.000 0.432 80 C N -0.307 118.947 119.300 -0.076 0.000 2.413 80 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 80 C C 3.135 178.077 174.990 -0.080 0.000 1.248 80 C CA 0.734 59.723 59.018 -0.048 0.000 1.742 80 C CB -1.122 26.605 27.740 -0.021 0.000 2.017 80 C HN 0.625 nan 8.230 nan 0.000 0.481 81 A N 0.206 122.949 122.820 -0.128 0.000 1.898 81 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 81 A C 2.285 179.776 177.584 -0.155 0.000 1.181 81 A CA 1.984 53.932 52.037 -0.148 0.000 0.620 81 A CB -0.688 18.209 19.000 -0.173 0.000 0.819 81 A HN 0.367 nan 8.150 nan 0.000 0.442 82 V N 1.141 120.930 119.914 -0.209 0.000 2.343 82 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 82 V C 2.284 178.326 176.094 -0.087 0.000 1.051 82 V CA 2.061 64.255 62.300 -0.176 0.000 1.036 82 V CB -0.916 30.759 31.823 -0.247 0.000 0.654 82 V HN 0.577 nan 8.190 nan 0.000 0.451 83 N N 0.078 118.738 118.700 -0.067 0.000 2.120 83 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 83 N C 1.866 177.368 175.510 -0.013 0.000 1.024 83 N CA 1.628 54.663 53.050 -0.024 0.000 0.852 83 N CB -0.164 38.318 38.487 -0.008 0.000 1.003 83 N HN 0.426 nan 8.380 nan 0.000 0.424 84 I N 1.472 122.024 120.570 -0.031 0.000 2.163 84 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 84 I C 2.228 178.319 176.117 -0.043 0.000 1.085 84 I CA 1.042 62.325 61.300 -0.029 0.000 1.347 84 I CB -0.246 37.719 38.000 -0.059 0.000 1.044 84 I HN 0.071 nan 8.210 nan 0.000 0.408 85 L N 0.295 121.481 121.223 -0.061 0.000 2.083 85 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 85 L C 2.840 179.681 176.870 -0.047 0.000 1.083 85 L CA 1.231 56.034 54.840 -0.062 0.000 0.752 85 L CB -0.727 41.293 42.059 -0.065 0.000 0.899 85 L HN 0.254 nan 8.230 nan 0.000 0.433 86 A N -0.560 122.242 122.820 -0.029 0.000 1.908 86 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 86 A C 2.270 179.853 177.584 -0.003 0.000 1.181 86 A CA 1.437 53.468 52.037 -0.009 0.000 0.627 86 A CB -0.380 18.625 19.000 0.007 0.000 0.818 86 A HN 0.403 nan 8.150 nan 0.000 0.445 87 Q N -0.299 119.510 119.800 0.015 0.000 2.079 87 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 87 Q C 2.364 178.267 176.000 -0.161 0.000 0.974 87 Q CA 1.559 57.391 55.803 0.049 0.000 0.840 87 Q CB -0.904 27.929 28.738 0.158 0.000 0.898 87 Q HN 0.496 nan 8.270 nan 0.000 0.430 88 V N 1.788 121.607 119.914 -0.157 0.000 2.287 88 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 88 V C 2.503 178.467 176.094 -0.216 0.000 1.053 88 V CA 2.132 64.298 62.300 -0.223 0.000 1.027 88 V CB -0.627 31.113 31.823 -0.139 0.000 0.646 88 V HN 0.372 nan 8.190 nan 0.000 0.447 89 K N 0.329 120.650 120.400 -0.131 0.000 2.032 89 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 89 K C 2.212 178.749 176.600 -0.105 0.000 1.048 89 K CA 1.695 57.925 56.287 -0.095 0.000 0.927 89 K CB -0.389 32.081 32.500 -0.050 0.000 0.712 89 K HN 0.416 nan 8.250 nan 0.000 0.441 90 A N 1.143 123.906 122.820 -0.096 0.000 1.883 90 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 90 A C 2.383 179.873 177.584 -0.158 0.000 1.186 90 A CA 2.081 54.093 52.037 -0.042 0.000 0.624 90 A CB -1.026 18.041 19.000 0.113 0.000 0.822 90 A HN 0.520 nan 8.150 nan 0.000 0.444 91 A N -0.558 121.912 122.820 -0.584 0.000 1.940 91 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 91 A C 1.792 179.196 177.584 -0.299 0.000 1.176 91 A CA 1.569 53.122 52.037 -0.806 0.000 0.631 91 A CB -0.509 17.761 19.000 -1.217 0.000 0.814 91 A HN 0.496 nan 8.150 nan 0.000 0.446 92 L N -1.193 119.895 121.223 -0.225 0.000 2.791 92 L HA 0.173 4.513 4.340 -0.000 0.000 0.239 92 L C -0.182 176.631 176.870 -0.094 0.000 1.203 92 L CA -0.132 54.623 54.840 -0.142 0.000 1.002 92 L CB -0.754 41.224 42.059 -0.135 0.000 1.295 92 L HN 0.477 nan 8.230 nan 0.000 0.504 93 N N 0.930 119.587 118.700 -0.072 0.000 2.727 93 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 93 N C 1.010 176.501 175.510 -0.032 0.000 1.048 93 N CA 0.468 53.496 53.050 -0.036 0.000 0.714 93 N CB -0.931 37.539 38.487 -0.028 0.000 0.959 93 N HN 0.655 nan 8.380 nan 0.000 0.544 94 G N -1.234 107.544 108.800 -0.037 0.000 2.194 94 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.236 94 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.236 94 G C -0.621 174.265 174.900 -0.023 0.000 0.987 94 G CA 0.133 45.219 45.100 -0.023 0.000 0.635 94 G HN 0.461 nan 8.290 nan 0.000 0.520 95 D N 0.963 121.340 120.400 -0.038 0.000 2.472 95 D HA 0.482 5.122 4.640 -0.000 0.000 0.234 95 D C 1.469 177.750 176.300 -0.033 0.000 1.088 95 D CA -0.518 53.467 54.000 -0.025 0.000 0.882 95 D CB 1.205 41.983 40.800 -0.035 0.000 1.037 95 D HN 0.079 nan 8.370 nan 0.000 0.520 96 L N 1.510 122.721 121.223 -0.020 0.000 2.275 96 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 96 L C 2.523 179.397 176.870 0.006 0.000 1.119 96 L CA 0.894 55.720 54.840 -0.023 0.000 0.790 96 L CB -0.916 41.130 42.059 -0.022 0.000 0.919 96 L HN 0.282 nan 8.230 nan 0.000 0.443 97 S N -0.347 115.381 115.700 0.046 0.000 2.440 97 S HA -0.201 4.269 4.470 -0.000 0.000 0.238 97 S C 1.718 176.409 174.600 0.151 0.000 1.010 97 S CA 0.916 59.191 58.200 0.126 0.000 0.972 97 S CB -0.488 62.858 63.200 0.243 0.000 0.774 97 S HN 0.519 nan 8.310 nan 0.000 0.501 98 K N 0.659 121.077 120.400 0.029 0.000 2.505 98 K HA 0.288 4.608 4.320 -0.000 0.000 0.192 98 K C -0.158 176.426 176.600 -0.027 0.000 1.025 98 K CA -0.044 56.215 56.287 -0.048 0.000 1.086 98 K CB -0.204 32.201 32.500 -0.159 0.000 0.840 98 K HN 0.486 nan 8.250 nan 0.000 0.514 99 I N 1.763 122.328 120.570 -0.009 0.000 2.517 99 I HA -0.039 4.131 4.170 -0.000 0.000 0.285 99 I C 1.409 177.536 176.117 0.017 0.000 1.106 99 I CA 0.152 61.444 61.300 -0.012 0.000 1.402 99 I CB 0.686 38.675 38.000 -0.018 0.000 1.399 99 I HN 0.081 nan 8.210 nan 0.000 0.535 100 R N 3.756 124.261 120.500 0.010 0.000 2.090 100 R HA 0.131 4.471 4.340 -0.000 0.000 0.219 100 R C 0.402 176.713 176.300 0.018 0.000 1.100 100 R CA 0.470 56.584 56.100 0.024 0.000 0.991 100 R CB 0.141 30.452 30.300 0.019 0.000 0.893 100 R HN 0.475 nan 8.270 nan 0.000 0.443 101 R N -0.182 120.321 120.500 0.004 0.000 2.563 101 R HA 0.157 4.497 4.340 -0.000 0.000 0.262 101 R C -1.853 174.442 176.300 -0.007 0.000 1.128 101 R CA -0.332 55.772 56.100 0.006 0.000 0.969 101 R CB 1.340 31.644 30.300 0.007 0.000 1.251 101 R HN -0.141 nan 8.270 nan 0.000 0.442 102 V N 7.000 126.918 119.914 0.006 0.000 2.415 102 V HA 0.115 4.235 4.120 -0.000 0.000 0.267 102 V C 1.345 177.452 176.094 0.021 0.000 1.042 102 V CA -0.288 62.006 62.300 -0.010 0.000 1.000 102 V CB 0.680 32.492 31.823 -0.018 0.000 1.015 102 V HN 0.712 nan 8.190 nan 0.000 0.478 103 I N 3.115 123.671 120.570 -0.023 0.000 2.339 103 I HA 0.121 4.291 4.170 -0.000 0.000 0.245 103 I C 0.967 177.088 176.117 0.007 0.000 1.096 103 I CA 1.136 62.426 61.300 -0.016 0.000 1.408 103 I CB -0.288 37.676 38.000 -0.060 0.000 1.092 103 I HN 0.589 nan 8.210 nan 0.000 0.423 104 K N 0.437 120.820 120.400 -0.028 0.000 2.557 104 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 104 K C -1.756 174.800 176.600 -0.074 0.000 0.933 104 K CA -0.275 56.002 56.287 -0.018 0.000 0.820 104 K CB 1.568 34.045 32.500 -0.038 0.000 1.330 104 K HN -0.042 nan 8.250 nan 0.000 0.432 105 L N 3.450 124.632 121.223 -0.069 0.000 2.346 105 L HA 0.548 4.888 4.340 -0.000 0.000 0.276 105 L C -0.668 176.120 176.870 -0.137 0.000 1.006 105 L CA -1.013 53.742 54.840 -0.142 0.000 0.817 105 L CB 2.082 44.000 42.059 -0.236 0.000 1.272 105 L HN 0.660 nan 8.230 nan 0.000 0.421 106 N N 1.414 119.983 118.700 -0.220 0.000 2.444 106 N HA 0.481 5.221 4.740 -0.000 0.000 0.262 106 N C -0.230 174.838 175.510 -0.737 0.000 0.974 106 N CA -0.298 52.490 53.050 -0.436 0.000 0.933 106 N CB 1.779 40.015 38.487 -0.417 0.000 1.137 106 N HN 0.741 nan 8.380 nan 0.000 0.498 107 G N 1.764 110.211 108.800 -0.588 0.000 2.415 107 G HA2 0.486 4.446 3.960 -0.000 0.000 0.317 107 G HA3 0.486 4.446 3.960 -0.000 0.000 0.317 107 G C -1.033 173.639 174.900 -0.380 0.000 1.152 107 G CA -0.327 44.528 45.100 -0.409 0.000 0.956 107 G HN 0.367 nan 8.290 nan 0.000 0.458 108 F N 2.229 122.206 119.950 0.046 0.000 2.388 108 F HA 0.457 4.984 4.527 0.000 0.000 0.358 108 F C 0.102 175.935 175.800 0.055 0.000 1.122 108 F CA -1.106 56.924 58.000 0.050 0.000 1.056 108 F CB 2.240 41.263 39.000 0.039 0.000 1.155 108 F HN 0.147 nan 8.300 nan 0.000 0.461 109 V N 3.312 123.364 119.914 0.231 0.000 2.378 109 V HA 0.611 4.731 4.120 -0.000 0.000 0.288 109 V C 0.166 176.348 176.094 0.146 0.000 1.016 109 V CA -1.290 61.110 62.300 0.167 0.000 0.840 109 V CB 1.260 33.200 31.823 0.194 0.000 0.994 109 V HN 0.895 nan 8.190 nan 0.000 0.431 110 A N 4.247 127.122 122.820 0.091 0.000 2.515 110 A HA 0.557 4.877 4.320 -0.000 0.000 0.263 110 A C 0.469 178.073 177.584 0.034 0.000 1.096 110 A CA 0.332 52.403 52.037 0.057 0.000 0.769 110 A CB -0.085 18.932 19.000 0.029 0.000 1.040 110 A HN 0.778 nan 8.150 nan 0.000 0.505 111 S N 0.874 116.618 115.700 0.074 0.000 2.541 111 S HA 0.552 5.022 4.470 -0.000 0.000 0.280 111 S C 0.017 174.679 174.600 0.103 0.000 1.112 111 S CA -0.468 57.804 58.200 0.120 0.000 0.925 111 S CB 1.665 65.045 63.200 0.300 0.000 1.067 111 S HN 1.331 nan 8.310 nan 0.000 0.479 112 V N 1.029 121.003 119.914 0.100 0.000 3.051 112 V HA 0.363 4.483 4.120 -0.000 0.000 0.306 112 V C -2.174 174.003 176.094 0.139 0.000 1.083 112 V CA -1.353 61.005 62.300 0.098 0.000 1.104 112 V CB -0.057 31.811 31.823 0.075 0.000 1.027 112 V HN 0.629 nan 8.190 nan 0.000 0.483 113 P HA 0.001 nan 4.420 nan 0.000 0.225 113 P C 0.892 178.240 177.300 0.081 0.000 1.148 113 P CA 0.926 64.075 63.100 0.081 0.000 0.779 113 P CB 0.168 31.900 31.700 0.053 0.000 0.780 114 E N -1.834 118.425 120.200 0.098 0.000 2.478 114 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 114 E C 0.170 176.843 176.600 0.122 0.000 1.045 114 E CA -0.040 56.412 56.400 0.088 0.000 0.868 114 E CB -0.529 29.220 29.700 0.081 0.000 0.885 114 E HN 0.222 nan 8.360 nan 0.000 0.505 115 F N 1.124 121.090 119.950 0.027 0.000 2.424 115 F HA 0.207 4.734 4.527 -0.000 0.000 0.356 115 F C 0.651 176.476 175.800 0.042 0.000 1.110 115 F CA -0.938 57.080 58.000 0.030 0.000 1.161 115 F CB 0.866 39.882 39.000 0.027 0.000 1.115 115 F HN -0.151 nan 8.300 nan 0.000 0.507 116 V N 1.991 121.448 119.914 -0.761 0.000 3.017 116 V HA 0.394 4.514 4.120 -0.000 0.000 0.354 116 V C -0.138 175.644 176.094 -0.521 0.000 1.389 116 V CA -0.156 61.854 62.300 -0.482 0.000 1.163 116 V CB -0.136 31.572 31.823 -0.191 0.000 1.178 116 V HN 0.775 nan 8.190 nan 0.000 0.547 117 E N 0.347 119.845 120.200 -1.170 0.000 2.815 117 E HA 0.211 4.561 4.350 -0.000 0.000 0.211 117 E C 0.750 177.142 176.600 -0.347 0.000 1.004 117 E CA -0.264 55.756 56.400 -0.633 0.000 1.173 117 E CB 0.938 30.363 29.700 -0.458 0.000 1.163 117 E HN 0.539 nan 8.360 nan 0.000 0.449 118 Q N 0.232 119.964 119.800 -0.114 0.000 2.181 118 Q HA -0.215 4.125 4.340 -0.000 0.000 0.205 118 Q C 2.016 178.073 176.000 0.095 0.000 0.980 118 Q CA 1.525 57.422 55.803 0.156 0.000 0.862 118 Q CB -0.316 28.524 28.738 0.170 0.000 0.905 118 Q HN 0.552 nan 8.270 nan 0.000 0.429 119 H N -0.183 118.888 119.070 0.003 0.000 2.353 119 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 119 H C 1.796 177.141 175.328 0.028 0.000 1.090 119 H CA 1.248 57.300 56.048 0.006 0.000 1.327 119 H CB -0.706 29.045 29.762 -0.017 0.000 1.383 119 H HN 0.266 nan 8.280 nan 0.000 0.508 120 L N 0.657 121.544 121.223 -0.560 0.000 2.093 120 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 120 L C 2.923 179.751 176.870 -0.070 0.000 1.085 120 L CA 0.707 55.379 54.840 -0.280 0.000 0.755 120 L CB -0.317 41.556 42.059 -0.311 0.000 0.904 120 L HN 0.096 nan 8.230 nan 0.000 0.435 121 V N 0.104 120.016 119.914 -0.003 0.000 2.295 121 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 121 V C 2.336 178.451 176.094 0.034 0.000 1.049 121 V CA 1.437 63.772 62.300 0.058 0.000 1.024 121 V CB -0.307 31.596 31.823 0.133 0.000 0.648 121 V HN 0.299 nan 8.190 nan 0.000 0.447 122 I N 0.701 121.293 120.570 0.036 0.000 2.676 122 I HA -0.089 4.081 4.170 -0.000 0.000 0.259 122 I C 2.112 178.250 176.117 0.035 0.000 1.194 122 I CA 0.898 62.215 61.300 0.028 0.000 1.473 122 I CB -1.614 36.402 38.000 0.026 0.000 1.096 122 I HN 0.367 nan 8.210 nan 0.000 0.443 123 N N 1.725 120.445 118.700 0.033 0.000 2.258 123 N HA -0.148 4.592 4.740 -0.000 0.000 0.187 123 N C 2.040 177.569 175.510 0.031 0.000 1.012 123 N CA 1.412 54.484 53.050 0.036 0.000 0.870 123 N CB -0.591 37.909 38.487 0.021 0.000 0.977 123 N HN 0.432 nan 8.380 nan 0.000 0.434 124 G N 0.465 109.277 108.800 0.020 0.000 2.446 124 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 124 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 124 G C 1.645 176.541 174.900 -0.007 0.000 1.168 124 G CA 1.307 46.416 45.100 0.014 0.000 0.771 124 G HN 0.469 nan 8.290 nan 0.000 0.551 125 A N 0.477 123.287 122.820 -0.017 0.000 1.872 125 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 125 A C 2.725 180.303 177.584 -0.010 0.000 1.187 125 A CA 2.173 54.180 52.037 -0.050 0.000 0.614 125 A CB -0.648 18.309 19.000 -0.071 0.000 0.826 125 A HN 0.309 nan 8.150 nan 0.000 0.442 126 S N 0.756 116.500 115.700 0.073 0.000 2.368 126 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 126 S C 1.913 176.606 174.600 0.156 0.000 1.030 126 S CA 1.426 59.771 58.200 0.241 0.000 0.999 126 S CB -0.485 62.874 63.200 0.265 0.000 0.844 126 S HN 0.650 nan 8.310 nan 0.000 0.459 127 N N 1.707 120.452 118.700 0.075 0.000 2.120 127 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 127 N C 1.716 177.250 175.510 0.040 0.000 1.024 127 N CA 0.765 53.844 53.050 0.049 0.000 0.852 127 N CB -0.696 37.813 38.487 0.038 0.000 1.003 127 N HN 0.339 nan 8.380 nan 0.000 0.424 128 L N 0.654 121.888 121.223 0.019 0.000 2.017 128 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 128 L C 1.895 178.760 176.870 -0.008 0.000 1.073 128 L CA 1.190 56.026 54.840 -0.007 0.000 0.745 128 L CB -0.183 41.827 42.059 -0.081 0.000 0.894 128 L HN 0.037 nan 8.230 nan 0.000 0.432 129 I N 0.325 120.891 120.570 -0.008 0.000 2.179 129 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 129 I C 2.779 178.919 176.117 0.039 0.000 1.088 129 I CA 1.549 62.844 61.300 -0.007 0.000 1.357 129 I CB -1.670 36.296 38.000 -0.057 0.000 1.051 129 I HN 0.374 nan 8.210 nan 0.000 0.409 130 A N 0.234 123.101 122.820 0.079 0.000 1.969 130 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 130 A C 2.396 180.000 177.584 0.034 0.000 1.169 130 A CA 1.975 54.050 52.037 0.062 0.000 0.635 130 A CB -0.887 18.145 19.000 0.053 0.000 0.810 130 A HN 0.399 nan 8.150 nan 0.000 0.445 131 T N -0.087 114.485 114.554 0.031 0.000 2.737 131 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 131 T C 1.986 176.698 174.700 0.020 0.000 1.038 131 T CA 2.050 64.165 62.100 0.025 0.000 1.144 131 T CB -0.582 68.305 68.868 0.032 0.000 0.866 131 T HN 0.634 nan 8.240 nan 0.000 0.434 132 V N -0.619 119.305 119.914 0.017 0.000 2.788 132 V HA 0.225 4.345 4.120 -0.000 0.000 0.251 132 V C 1.920 178.017 176.094 0.005 0.000 1.068 132 V CA 1.178 63.484 62.300 0.011 0.000 1.090 132 V CB -0.739 31.088 31.823 0.006 0.000 0.710 132 V HN 0.418 nan 8.190 nan 0.000 0.467 133 L N 0.523 121.751 121.223 0.008 0.000 2.556 133 L HA 0.572 4.912 4.340 -0.000 0.000 0.226 133 L C 1.636 178.514 176.870 0.013 0.000 1.089 133 L CA 0.567 55.412 54.840 0.008 0.000 0.864 133 L CB -0.348 41.717 42.059 0.010 0.000 1.067 133 L HN 0.633 nan 8.230 nan 0.000 0.477 134 G N 1.296 110.106 108.800 0.015 0.000 2.552 134 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.265 134 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.265 134 G C 0.622 175.533 174.900 0.018 0.000 1.234 134 G CA 0.614 45.723 45.100 0.014 0.000 0.944 134 G HN 0.275 nan 8.290 nan 0.000 0.568 135 E N 1.426 121.634 120.200 0.014 0.000 2.097 135 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 135 E C 0.454 177.066 176.600 0.018 0.000 1.000 135 E CA 2.555 58.962 56.400 0.012 0.000 0.804 135 E CB -1.096 28.609 29.700 0.010 0.000 0.740 135 E HN 0.352 nan 8.360 nan 0.000 0.454 136 P HA -0.068 nan 4.420 nan 0.000 0.221 136 P C 1.123 178.445 177.300 0.037 0.000 1.145 136 P CA 1.768 64.884 63.100 0.027 0.000 0.795 136 P CB -0.258 31.459 31.700 0.028 0.000 0.775 137 G N -0.794 108.034 108.800 0.046 0.000 2.650 137 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.214 137 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.214 137 G C 0.637 175.645 174.900 0.179 0.000 1.136 137 G CA -0.158 44.993 45.100 0.086 0.000 0.789 137 G HN 0.266 nan 8.290 nan 0.000 0.536 138 R N 1.490 122.037 120.500 0.077 0.000 2.401 138 R HA 0.327 4.667 4.340 -0.000 0.000 0.299 138 R C -0.202 176.087 176.300 -0.018 0.000 1.064 138 R CA -0.088 55.996 56.100 -0.027 0.000 1.000 138 R CB 0.312 30.573 30.300 -0.066 0.000 0.973 138 R HN 0.537 nan 8.270 nan 0.000 0.438 139 H N -0.059 118.996 119.070 -0.025 0.000 2.928 139 H HA 0.550 5.106 4.556 -0.000 0.000 0.371 139 H C -0.884 174.426 175.328 -0.030 0.000 1.186 139 H CA -1.170 54.859 56.048 -0.032 0.000 1.134 139 H CB 1.224 30.962 29.762 -0.041 0.000 1.824 139 H HN 0.620 nan 8.280 nan 0.000 0.554 140 A N 1.606 124.463 122.820 0.061 0.000 2.346 140 A HA 0.545 4.865 4.320 -0.000 0.000 0.252 140 A C 0.297 177.941 177.584 0.099 0.000 1.089 140 A CA -0.298 51.757 52.037 0.030 0.000 0.797 140 A CB 0.365 19.376 19.000 0.017 0.000 1.047 140 A HN 0.821 nan 8.150 nan 0.000 0.494 141 R N -1.168 119.363 120.500 0.052 0.000 2.692 141 R HA 0.585 4.925 4.340 -0.000 0.000 0.269 141 R C -1.506 174.797 176.300 0.006 0.000 1.030 141 R CA -0.125 56.008 56.100 0.056 0.000 0.882 141 R CB 1.882 32.237 30.300 0.092 0.000 1.250 141 R HN 1.185 nan 8.270 nan 0.000 0.465 142 A N 1.205 124.008 122.820 -0.029 0.000 2.401 142 A HA 0.885 5.205 4.320 -0.000 0.000 0.310 142 A C -1.553 175.991 177.584 -0.066 0.000 1.075 142 A CA -0.382 51.633 52.037 -0.037 0.000 0.746 142 A CB 2.005 20.981 19.000 -0.039 0.000 1.277 142 A HN 0.730 nan 8.150 nan 0.000 0.425 143 A N 1.196 124.004 122.820 -0.019 0.000 2.385 143 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 143 A C -0.569 177.044 177.584 0.048 0.000 1.094 143 A CA -0.084 51.956 52.037 0.005 0.000 0.729 143 A CB 0.808 19.843 19.000 0.057 0.000 1.194 143 A HN 2.249 nan 8.150 nan 0.000 0.442 144 V N 0.027 119.989 119.914 0.079 0.000 3.007 144 V HA 1.019 5.139 4.120 -0.000 0.000 0.311 144 V C 0.316 176.514 176.094 0.174 0.000 1.120 144 V CA -0.100 62.278 62.300 0.129 0.000 0.980 144 V CB 1.339 33.262 31.823 0.167 0.000 1.033 144 V HN 1.344 nan 8.190 nan 0.000 0.429 148 S N -1.363 114.338 115.700 0.001 0.000 2.645 148 S HA 0.731 5.201 4.470 -0.000 0.000 0.268 148 S C -1.453 173.139 174.600 -0.015 0.000 1.110 148 S CA -0.578 57.619 58.200 -0.005 0.000 0.823 148 S CB 0.824 64.013 63.200 -0.018 0.000 1.091 148 S HN 0.860 nan 8.310 nan 0.000 0.466 149 L N 0.197 121.415 121.223 -0.008 0.000 2.415 149 L HA 0.643 4.983 4.340 -0.000 0.000 0.256 149 L C -2.779 174.083 176.870 -0.013 0.000 1.010 149 L CA -2.583 52.253 54.840 -0.007 0.000 0.826 149 L CB 2.326 44.410 42.059 0.041 0.000 1.405 149 L HN 0.459 nan 8.230 nan 0.000 0.410 150 P HA 0.024 nan 4.420 nan 0.000 0.261 150 P C -0.429 176.921 177.300 0.083 0.000 1.173 150 P CA 0.382 63.431 63.100 -0.085 0.000 0.760 150 P CB -0.019 31.692 31.700 0.018 0.000 0.783 151 F N 0.717 120.670 119.950 0.004 0.000 3.006 151 F HA -0.312 4.215 4.527 -0.000 0.000 0.289 151 F C 1.181 176.985 175.800 0.006 0.000 0.772 151 F CA 1.180 59.184 58.000 0.008 0.000 1.162 151 F CB -2.677 36.332 39.000 0.015 0.000 1.382 151 F HN 0.584 nan 8.300 nan 0.000 0.406 152 N N -1.308 117.449 118.700 0.095 0.000 2.741 152 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 152 N C 0.409 175.968 175.510 0.081 0.000 1.112 152 N CA 0.072 53.161 53.050 0.066 0.000 0.750 152 N CB -0.626 37.892 38.487 0.053 0.000 1.119 152 N HN 0.730 nan 8.380 nan 0.000 0.561 153 A N 0.038 122.928 122.820 0.117 0.000 2.565 153 A HA 0.180 4.500 4.320 -0.000 0.000 0.237 153 A C 1.296 178.917 177.584 0.062 0.000 1.053 153 A CA 0.890 52.984 52.037 0.095 0.000 0.755 153 A CB 0.314 19.385 19.000 0.119 0.000 0.980 153 A HN 0.431 nan 8.150 nan 0.000 0.506 154 S N 0.188 115.913 115.700 0.042 0.000 2.436 154 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 154 S C 0.443 175.069 174.600 0.043 0.000 1.014 154 S CA 0.974 59.187 58.200 0.021 0.000 0.950 154 S CB -0.098 63.096 63.200 -0.010 0.000 0.784 154 S HN 0.614 nan 8.310 nan 0.000 0.504 155 V N 0.889 120.841 119.914 0.063 0.000 2.888 155 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 155 V C -0.759 175.403 176.094 0.112 0.000 1.114 155 V CA -0.924 61.428 62.300 0.087 0.000 0.940 155 V CB 2.349 34.204 31.823 0.053 0.000 1.021 155 V HN 0.165 nan 8.190 nan 0.000 0.426 156 E N 3.239 123.545 120.200 0.176 0.000 2.272 156 E HA 0.749 5.099 4.350 -0.000 0.000 0.269 156 E C -1.931 174.808 176.600 0.233 0.000 0.877 156 E CA -0.631 55.899 56.400 0.217 0.000 0.755 156 E CB 2.287 32.147 29.700 0.267 0.000 1.192 156 E HN 0.686 nan 8.360 nan 0.000 0.422 157 I N 3.542 124.193 120.570 0.135 0.000 2.569 157 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 157 I C -0.854 175.293 176.117 0.050 0.000 1.088 157 I CA -0.990 60.315 61.300 0.008 0.000 1.047 157 I CB 1.836 39.800 38.000 -0.060 0.000 1.237 157 I HN 0.565 nan 8.210 nan 0.000 0.421 158 D N 5.321 125.742 120.400 0.035 0.000 2.442 158 D HA 0.861 5.501 4.640 -0.000 0.000 0.254 158 D C -0.817 175.473 176.300 -0.015 0.000 1.069 158 D CA -0.722 53.321 54.000 0.071 0.000 1.017 158 D CB 2.121 43.030 40.800 0.181 0.000 1.172 158 D HN 0.664 nan 8.370 nan 0.000 0.561 159 A N -0.432 122.384 122.820 -0.006 0.000 2.606 159 A HA 0.657 4.977 4.320 -0.000 0.000 0.293 159 A C -1.329 176.182 177.584 -0.121 0.000 1.082 159 A CA -0.872 51.119 52.037 -0.077 0.000 0.685 159 A CB 1.143 20.086 19.000 -0.095 0.000 1.284 159 A HN 0.531 nan 8.150 nan 0.000 0.408 160 I N 1.269 121.721 120.570 -0.196 0.000 2.466 160 I HA 0.543 4.713 4.170 -0.000 0.000 0.289 160 I C -1.068 174.919 176.117 -0.216 0.000 1.026 160 I CA -0.944 60.150 61.300 -0.344 0.000 1.078 160 I CB 2.041 39.758 38.000 -0.472 0.000 1.249 160 I HN 0.326 nan 8.210 nan 0.000 0.429 161 V N 5.063 124.861 119.914 -0.192 0.000 2.638 161 V HA 0.319 4.439 4.120 -0.000 0.000 0.306 161 V C -0.170 175.867 176.094 -0.095 0.000 1.052 161 V CA -0.731 61.498 62.300 -0.117 0.000 0.885 161 V CB 2.025 33.788 31.823 -0.101 0.000 0.999 161 V HN 0.741 nan 8.190 nan 0.000 0.424 162 E N 4.677 124.839 120.200 -0.063 0.000 2.259 162 E HA 0.622 4.972 4.350 -0.000 0.000 0.281 162 E C -0.884 175.696 176.600 -0.032 0.000 1.027 162 E CA -0.382 55.994 56.400 -0.039 0.000 0.838 162 E CB 1.187 30.874 29.700 -0.022 0.000 1.066 162 E HN 0.729 nan 8.360 nan 0.000 0.401 163 I N 0.038 120.591 120.570 -0.028 0.000 3.145 163 I HA 0.550 4.720 4.170 -0.000 0.000 0.313 163 I C -0.479 175.619 176.117 -0.031 0.000 1.122 163 I CA -1.218 60.060 61.300 -0.037 0.000 0.987 163 I CB 1.800 39.766 38.000 -0.056 0.000 1.236 163 I HN 0.270 nan 8.210 nan 0.000 0.453 164 D N 0.000 120.370 120.400 -0.050 0.000 6.856 164 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 164 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 164 D CB 0.000 40.727 40.800 -0.122 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683