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_G DATA FIRST_RESID 2 DATA SEQUENCE TENLYFQGXS DVIEGRLKEL GFTLPXXXXX AANYVPFTIS GNLLYVSGQL DATA SEQUENCE PXESGKIAVT GLVGRDVDVA SAQRAAELCA VNILAQVKAA LNGDLSKIRR DATA SEQUENCE VIKLNGFVAS VPEFVEQHLV INGASNLIAT VLGEPGRHAR AAVGXASLPF DATA SEQUENCE NASVEIDAIV EI 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 0.000 174.734 174.700 0.057 0.000 1.109 2 T CA 0.000 62.123 62.100 0.039 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 E N 1.215 121.452 120.200 0.062 0.000 2.051 3 E HA -0.090 4.260 4.350 0.000 0.000 0.192 3 E C 1.647 178.404 176.600 0.262 0.000 0.991 3 E CA 1.456 57.916 56.400 0.101 0.000 0.799 3 E CB -0.076 29.717 29.700 0.155 0.000 0.748 3 E HN 0.508 nan 8.360 nan 0.000 0.449 4 N N 0.442 119.292 118.700 0.251 0.000 2.331 4 N HA -0.128 4.613 4.740 0.000 0.000 0.180 4 N C 1.911 177.545 175.510 0.207 0.000 1.019 4 N CA 0.460 53.677 53.050 0.280 0.000 0.881 4 N CB -0.001 38.583 38.487 0.161 0.000 0.972 4 N HN 0.175 nan 8.380 nan 0.000 0.435 5 L N 0.450 121.757 121.223 0.139 0.000 2.109 5 L HA -0.095 4.245 4.340 0.000 0.000 0.207 5 L C 2.133 179.049 176.870 0.077 0.000 1.086 5 L CA 1.302 56.197 54.840 0.092 0.000 0.760 5 L CB -0.847 41.252 42.059 0.067 0.000 0.910 5 L HN 0.081 nan 8.230 nan 0.000 0.437 6 Y N -0.582 119.674 120.300 -0.075 0.000 2.070 6 Y HA -0.332 4.218 4.550 0.000 0.000 0.280 6 Y C 2.238 178.018 175.900 -0.199 0.000 1.148 6 Y CA 2.170 60.151 58.100 -0.198 0.000 1.125 6 Y CB -0.587 37.656 38.460 -0.363 0.000 0.975 6 Y HN 0.194 nan 8.280 nan 0.000 0.492 7 F N 0.580 120.582 119.950 0.087 0.000 2.134 7 F HA -0.252 4.275 4.527 0.000 0.000 0.299 7 F C 2.772 178.540 175.800 -0.054 0.000 1.097 7 F CA 1.969 59.967 58.000 -0.004 0.000 1.264 7 F CB -1.130 37.905 39.000 0.058 0.000 1.001 7 F HN 0.174 nan 8.300 nan 0.000 0.479 8 Q N 0.593 120.482 119.800 0.149 0.000 2.096 8 Q HA -0.071 4.270 4.340 0.000 0.000 0.204 8 Q C 1.618 177.612 176.000 -0.010 0.000 0.982 8 Q CA 1.148 56.987 55.803 0.061 0.000 0.850 8 Q CB -0.614 28.157 28.738 0.055 0.000 0.901 8 Q HN 0.392 nan 8.270 nan 0.000 0.422 12 D N 2.276 122.661 120.400 -0.025 0.000 2.117 12 D HA -0.038 4.602 4.640 0.000 0.000 0.197 12 D C 1.932 178.217 176.300 -0.025 0.000 0.987 12 D CA 1.301 55.287 54.000 -0.022 0.000 0.829 12 D CB -0.276 40.509 40.800 -0.026 0.000 0.961 12 D HN 0.279 nan 8.370 nan 0.000 0.460 13 V N 0.980 120.870 119.914 -0.041 0.000 2.358 13 V HA -0.197 3.923 4.120 0.000 0.000 0.246 13 V C 2.509 178.590 176.094 -0.021 0.000 1.047 13 V CA 1.010 63.288 62.300 -0.037 0.000 1.035 13 V CB -0.330 31.459 31.823 -0.057 0.000 0.658 13 V HN 0.164 nan 8.190 nan 0.000 0.452 14 I N -0.113 120.444 120.570 -0.022 0.000 2.127 14 I HA -0.268 3.902 4.170 0.000 0.000 0.241 14 I C 2.589 178.705 176.117 -0.001 0.000 1.075 14 I CA 1.842 63.135 61.300 -0.011 0.000 1.334 14 I CB -0.412 37.582 38.000 -0.012 0.000 1.040 14 I HN 0.357 nan 8.210 nan 0.000 0.405 15 E N 0.494 120.694 120.200 -0.001 0.000 2.150 15 E HA -0.140 4.210 4.350 0.000 0.000 0.193 15 E C 2.281 178.890 176.600 0.016 0.000 0.985 15 E CA 1.026 57.431 56.400 0.009 0.000 0.814 15 E CB -0.252 29.452 29.700 0.006 0.000 0.752 15 E HN 0.623 nan 8.360 nan 0.000 0.466 16 G N 1.293 110.097 108.800 0.007 0.000 2.402 16 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 16 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 16 G C 1.577 176.486 174.900 0.015 0.000 1.162 16 G CA 0.329 45.434 45.100 0.007 0.000 0.777 16 G HN 0.109 nan 8.290 nan 0.000 0.539 17 R N -0.667 119.841 120.500 0.014 0.000 2.096 17 R HA 0.016 4.356 4.340 0.000 0.000 0.235 17 R C 2.414 178.742 176.300 0.047 0.000 1.127 17 R CA 0.955 57.069 56.100 0.023 0.000 0.968 17 R CB -0.439 29.872 30.300 0.017 0.000 0.861 17 R HN 0.352 nan 8.270 nan 0.000 0.440 18 L N 1.540 122.796 121.223 0.055 0.000 2.056 18 L HA -0.146 4.194 4.340 0.000 0.000 0.207 18 L C 1.631 178.579 176.870 0.131 0.000 1.078 18 L CA 1.830 56.732 54.840 0.102 0.000 0.749 18 L CB -0.200 41.907 42.059 0.080 0.000 0.901 18 L HN -0.026 nan 8.230 nan 0.000 0.433 19 K N -0.442 120.002 120.400 0.074 0.000 2.097 19 K HA -0.178 4.142 4.320 0.000 0.000 0.206 19 K C 1.918 178.528 176.600 0.018 0.000 1.049 19 K CA 1.719 58.031 56.287 0.043 0.000 0.933 19 K CB -0.179 32.334 32.500 0.022 0.000 0.717 19 K HN 0.466 nan 8.250 nan 0.000 0.442 20 E N 0.737 120.951 120.200 0.024 0.000 2.204 20 E HA -0.154 4.196 4.350 0.000 0.000 0.195 20 E C 1.668 178.277 176.600 0.015 0.000 0.990 20 E CA 0.773 57.180 56.400 0.012 0.000 0.821 20 E CB -0.031 29.678 29.700 0.016 0.000 0.750 20 E HN 0.274 nan 8.360 nan 0.000 0.477 21 L N -0.809 120.449 121.223 0.058 0.000 2.554 21 L HA 0.107 4.447 4.340 0.000 0.000 0.226 21 L C 1.409 178.245 176.870 -0.057 0.000 1.137 21 L CA 0.475 55.369 54.840 0.091 0.000 0.863 21 L CB 0.199 42.402 42.059 0.241 0.000 0.985 21 L HN 0.310 nan 8.230 nan 0.000 0.451 22 G N -0.669 108.040 108.800 -0.152 0.000 2.168 22 G HA2 -0.235 3.725 3.960 0.000 0.000 0.197 22 G HA3 -0.235 3.725 3.960 0.000 0.000 0.197 22 G C -0.092 174.452 174.900 -0.594 0.000 0.997 22 G CA -0.639 44.221 45.100 -0.399 0.000 0.658 22 G HN 0.145 nan 8.290 nan 0.000 0.513 23 F N 1.454 121.400 119.950 -0.006 0.000 2.508 23 F HA 0.703 5.230 4.527 0.000 0.000 0.325 23 F C 0.704 176.500 175.800 -0.007 0.000 1.090 23 F CA -0.202 57.794 58.000 -0.006 0.000 0.945 23 F CB 2.188 41.184 39.000 -0.007 0.000 1.156 23 F HN 0.170 nan 8.300 nan 0.000 0.463 24 T N 0.670 115.327 114.554 0.171 0.000 2.895 24 T HA 0.679 5.029 4.350 0.000 0.000 0.283 24 T C -0.505 174.254 174.700 0.098 0.000 1.014 24 T CA -0.893 61.268 62.100 0.102 0.000 1.037 24 T CB 1.051 69.951 68.868 0.054 0.000 1.006 24 T HN 0.494 nan 8.240 nan 0.000 0.468 25 L N 4.214 125.473 121.223 0.059 0.000 2.410 25 L HA 0.324 4.664 4.340 0.000 0.000 0.273 25 L C -1.065 175.824 176.870 0.031 0.000 1.152 25 L CA -1.578 53.283 54.840 0.036 0.000 0.855 25 L CB 0.040 42.108 42.059 0.016 0.000 1.129 25 L HN 0.657 nan 8.230 nan 0.000 0.463 33 A N 1.566 124.256 122.820 -0.217 0.000 2.593 33 A HA 0.788 5.109 4.320 0.000 0.000 0.290 33 A C 0.272 177.748 177.584 -0.179 0.000 1.126 33 A CA -0.575 51.310 52.037 -0.254 0.000 0.695 33 A CB 0.650 19.309 19.000 -0.569 0.000 1.290 33 A HN 0.577 nan 8.150 nan 0.000 0.414 34 N N -0.460 118.203 118.700 -0.063 0.000 2.550 34 N HA 0.051 4.791 4.740 0.000 0.000 0.186 34 N C -0.286 175.286 175.510 0.104 0.000 1.110 34 N CA 1.069 54.136 53.050 0.028 0.000 0.912 34 N CB -0.334 38.196 38.487 0.071 0.000 0.968 34 N HN 0.662 nan 8.380 nan 0.000 0.448 35 Y N -1.206 119.079 120.300 -0.025 0.000 2.509 35 Y HA 0.660 5.210 4.550 0.000 0.000 0.341 35 Y C 0.013 175.885 175.900 -0.047 0.000 1.038 35 Y CA -1.620 56.462 58.100 -0.029 0.000 1.089 35 Y CB 0.941 39.394 38.460 -0.011 0.000 1.241 35 Y HN -0.225 nan 8.280 nan 0.000 0.468 36 V N -0.716 119.185 119.914 -0.022 0.000 2.919 36 V HA 0.549 4.669 4.120 0.000 0.000 0.316 36 V C -2.151 173.890 176.094 -0.087 0.000 1.077 36 V CA -2.464 59.740 62.300 -0.161 0.000 0.977 36 V CB 1.721 33.413 31.823 -0.218 0.000 1.039 36 V HN 0.749 nan 8.190 nan 0.000 0.441 37 P HA 0.050 nan 4.420 nan 0.000 0.222 37 P C -0.174 177.208 177.300 0.138 0.000 1.147 37 P CA 1.317 64.417 63.100 -0.000 0.000 0.790 37 P CB -0.199 31.515 31.700 0.024 0.000 0.780 38 F N -2.684 117.307 119.950 0.068 0.000 2.725 38 F HA 0.628 5.155 4.527 0.000 0.000 0.309 38 F C -1.143 174.704 175.800 0.078 0.000 1.132 38 F CA -1.232 56.818 58.000 0.083 0.000 0.957 38 F CB 0.532 39.569 39.000 0.062 0.000 1.286 38 F HN -0.251 nan 8.300 nan 0.000 0.440 39 T N -0.145 114.619 114.554 0.350 0.000 2.906 39 T HA 0.862 5.212 4.350 0.000 0.000 0.295 39 T C -1.143 173.747 174.700 0.316 0.000 1.075 39 T CA -0.764 61.488 62.100 0.252 0.000 1.005 39 T CB 2.156 71.089 68.868 0.109 0.000 1.136 39 T HN 0.805 nan 8.240 nan 0.000 0.498 40 I N 1.425 122.133 120.570 0.230 0.000 2.498 40 I HA 0.584 4.754 4.170 0.000 0.000 0.290 40 I C -0.369 175.832 176.117 0.140 0.000 1.032 40 I CA -0.772 60.643 61.300 0.191 0.000 1.073 40 I CB 2.265 40.352 38.000 0.144 0.000 1.251 40 I HN 0.736 nan 8.210 nan 0.000 0.426 41 S N 4.107 119.899 115.700 0.154 0.000 2.707 41 S HA 0.734 5.204 4.470 0.000 0.000 0.303 41 S C 0.193 174.852 174.600 0.098 0.000 1.132 41 S CA 0.347 58.611 58.200 0.107 0.000 1.046 41 S CB 0.951 64.206 63.200 0.093 0.000 1.004 41 S HN 1.141 nan 8.310 nan 0.000 0.483 42 G N 5.092 113.930 108.800 0.064 0.000 2.583 42 G HA2 -0.330 3.630 3.960 0.000 0.000 0.292 42 G HA3 -0.330 3.630 3.960 0.000 0.000 0.292 42 G C 0.214 175.141 174.900 0.045 0.000 1.203 42 G CA 0.543 45.673 45.100 0.050 0.000 0.987 42 G HN 1.279 nan 8.290 nan 0.000 0.554 43 N N 0.784 119.507 118.700 0.038 0.000 2.273 43 N HA 0.331 5.071 4.740 0.000 0.000 0.231 43 N C 0.189 175.712 175.510 0.020 0.000 1.134 43 N CA 0.030 53.093 53.050 0.021 0.000 0.856 43 N CB 0.098 38.590 38.487 0.009 0.000 1.068 43 N HN 0.610 nan 8.380 nan 0.000 0.510 44 L N 0.832 122.087 121.223 0.053 0.000 2.296 44 L HA 0.442 4.782 4.340 0.000 0.000 0.286 44 L C -0.853 176.069 176.870 0.086 0.000 1.023 44 L CA -1.201 53.662 54.840 0.039 0.000 0.812 44 L CB 1.779 43.888 42.059 0.084 0.000 1.223 44 L HN 0.061 nan 8.230 nan 0.000 0.421 45 L N 4.316 125.534 121.223 -0.008 0.000 2.287 45 L HA 0.409 4.749 4.340 0.000 0.000 0.287 45 L C -1.222 175.632 176.870 -0.026 0.000 1.022 45 L CA 0.044 54.907 54.840 0.039 0.000 0.814 45 L CB 0.794 42.824 42.059 -0.047 0.000 1.217 45 L HN 0.262 nan 8.230 nan 0.000 0.420 46 Y N 4.459 124.809 120.300 0.084 0.000 2.353 46 Y HA 0.535 5.085 4.550 0.000 0.000 0.340 46 Y C -0.075 175.906 175.900 0.136 0.000 0.972 46 Y CA -0.566 57.588 58.100 0.091 0.000 1.157 46 Y CB 1.634 40.147 38.460 0.088 0.000 1.157 46 Y HN 0.321 nan 8.280 nan 0.000 0.495 47 V N 3.556 123.584 119.914 0.191 0.000 2.435 47 V HA 0.265 4.385 4.120 0.000 0.000 0.290 47 V C 0.118 176.327 176.094 0.192 0.000 1.030 47 V CA -0.905 61.514 62.300 0.198 0.000 0.881 47 V CB 1.516 33.397 31.823 0.098 0.000 0.983 47 V HN 0.794 nan 8.190 nan 0.000 0.445 48 S N 2.942 118.767 115.700 0.209 0.000 2.566 48 S HA 0.239 4.709 4.470 0.000 0.000 0.280 48 S C 0.937 175.637 174.600 0.168 0.000 1.343 48 S CA 0.083 58.397 58.200 0.190 0.000 1.036 48 S CB 0.711 64.035 63.200 0.206 0.000 0.866 48 S HN 1.153 nan 8.310 nan 0.000 0.526 49 G N 2.352 111.258 108.800 0.176 0.000 2.150 49 G HA2 0.110 4.070 3.960 0.000 0.000 0.250 49 G HA3 0.110 4.070 3.960 0.000 0.000 0.250 49 G C -0.281 174.710 174.900 0.150 0.000 1.179 49 G CA -0.201 45.010 45.100 0.186 0.000 0.934 49 G HN 0.485 nan 8.290 nan 0.000 0.453 50 Q N 1.085 120.955 119.800 0.117 0.000 2.274 50 Q HA 0.505 4.845 4.340 0.000 0.000 0.260 50 Q C 0.301 176.348 176.000 0.077 0.000 0.974 50 Q CA -0.504 55.349 55.803 0.083 0.000 0.876 50 Q CB 2.310 31.074 28.738 0.043 0.000 1.297 50 Q HN 0.493 nan 8.270 nan 0.000 0.446 51 L N 2.588 123.848 121.223 0.062 0.000 2.365 51 L HA 0.595 4.935 4.340 0.000 0.000 0.267 51 L C -1.968 174.914 176.870 0.020 0.000 1.033 51 L CA -2.018 52.855 54.840 0.055 0.000 0.802 51 L CB 0.936 43.029 42.059 0.057 0.000 1.267 51 L HN 0.384 nan 8.230 nan 0.000 0.457 55 S N 2.503 118.215 115.700 0.019 0.000 3.581 55 S HA -0.234 4.236 4.470 0.000 0.000 0.354 55 S C 0.976 175.573 174.600 -0.005 0.000 1.059 55 S CA 1.634 59.838 58.200 0.008 0.000 1.060 55 S CB -1.556 61.648 63.200 0.008 0.000 0.908 55 S HN 1.428 nan 8.310 nan 0.000 0.475 56 G N -0.352 108.441 108.800 -0.012 0.000 2.162 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 56 G C -0.198 174.675 174.900 -0.046 0.000 0.976 56 G CA 0.847 45.929 45.100 -0.029 0.000 0.655 56 G HN 0.712 nan 8.290 nan 0.000 0.533 57 K N -0.264 120.115 120.400 -0.036 0.000 2.435 57 K HA 0.624 4.944 4.320 0.000 0.000 0.251 57 K C 0.037 176.613 176.600 -0.039 0.000 0.954 57 K CA -1.290 54.971 56.287 -0.043 0.000 0.820 57 K CB 1.817 34.305 32.500 -0.020 0.000 1.292 57 K HN -0.023 nan 8.250 nan 0.000 0.436 58 I N 2.721 123.262 120.570 -0.047 0.000 2.494 58 I HA -0.031 4.139 4.170 0.000 0.000 0.289 58 I C 1.278 177.398 176.117 0.005 0.000 1.106 58 I CA 0.529 61.817 61.300 -0.021 0.000 1.369 58 I CB 0.301 38.300 38.000 -0.003 0.000 1.410 58 I HN 0.878 nan 8.210 nan 0.000 0.523 59 A N 7.097 129.924 122.820 0.012 0.000 2.016 59 A HA 0.123 4.443 4.320 0.000 0.000 0.217 59 A C 0.845 178.442 177.584 0.022 0.000 1.162 59 A CA 0.717 52.767 52.037 0.021 0.000 0.662 59 A CB 0.255 19.275 19.000 0.033 0.000 0.812 59 A HN 0.466 nan 8.150 nan 0.000 0.450 60 V N 0.896 120.823 119.914 0.022 0.000 2.524 60 V HA 0.503 4.623 4.120 0.000 0.000 0.297 60 V C -0.380 175.726 176.094 0.020 0.000 1.035 60 V CA -0.096 62.214 62.300 0.017 0.000 0.867 60 V CB 1.434 33.265 31.823 0.014 0.000 1.004 60 V HN 0.459 nan 8.190 nan 0.000 0.426 61 T N 0.643 115.206 114.554 0.016 0.000 2.916 61 T HA 0.963 5.313 4.350 0.000 0.000 0.292 61 T C 0.057 174.760 174.700 0.006 0.000 1.055 61 T CA -0.110 62.003 62.100 0.023 0.000 1.009 61 T CB 1.970 70.859 68.868 0.035 0.000 1.118 61 T HN 2.126 nan 8.240 nan 0.000 0.497 62 G N 0.614 109.417 108.800 0.006 0.000 2.592 62 G HA2 0.062 4.022 3.960 0.000 0.000 0.684 62 G HA3 0.062 4.022 3.960 0.000 0.000 0.684 62 G C -1.121 173.763 174.900 -0.027 0.000 1.291 62 G CA -0.769 44.326 45.100 -0.009 0.000 0.891 62 G HN 1.005 nan 8.290 nan 0.000 0.544 63 L N 0.200 121.401 121.223 -0.037 0.000 2.305 63 L HA 0.452 4.793 4.340 0.000 0.000 0.281 63 L C 1.075 177.868 176.870 -0.129 0.000 1.085 63 L CA -1.064 53.742 54.840 -0.057 0.000 0.813 63 L CB 1.257 43.297 42.059 -0.032 0.000 1.157 63 L HN 0.477 nan 8.230 nan 0.000 0.436 64 V N 2.814 122.595 119.914 -0.222 0.000 2.585 64 V HA 0.243 4.364 4.120 0.000 0.000 0.296 64 V C 1.213 176.990 176.094 -0.528 0.000 1.035 64 V CA 1.001 63.010 62.300 -0.485 0.000 1.084 64 V CB 0.486 31.831 31.823 -0.797 0.000 0.953 64 V HN 1.137 nan 8.190 nan 0.000 0.483 65 G N 3.873 112.429 108.800 -0.407 0.000 2.175 65 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 65 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 65 G C 0.850 175.722 174.900 -0.045 0.000 0.982 65 G CA 0.733 45.756 45.100 -0.128 0.000 0.641 65 G HN 0.757 nan 8.290 nan 0.000 0.527 66 R N -1.009 119.449 120.500 -0.071 0.000 3.275 66 R HA 0.183 4.523 4.340 0.000 0.000 0.154 66 R C 1.180 177.457 176.300 -0.037 0.000 0.843 66 R CA 0.660 56.740 56.100 -0.033 0.000 1.027 66 R CB -0.118 30.171 30.300 -0.020 0.000 1.423 66 R HN 0.139 nan 8.270 nan 0.000 0.530 67 D N 0.742 121.112 120.400 -0.049 0.000 2.338 67 D HA 0.066 4.706 4.640 0.000 0.000 0.208 67 D C 0.353 176.624 176.300 -0.048 0.000 0.997 67 D CA 0.866 54.843 54.000 -0.038 0.000 0.880 67 D CB 1.228 42.009 40.800 -0.030 0.000 0.980 67 D HN 0.147 nan 8.370 nan 0.000 0.509 68 V N -0.057 119.808 119.914 -0.081 0.000 2.971 68 V HA 0.498 4.618 4.120 0.000 0.000 0.309 68 V C -1.258 174.760 176.094 -0.127 0.000 1.130 68 V CA -1.078 61.170 62.300 -0.086 0.000 0.964 68 V CB 2.633 34.407 31.823 -0.081 0.000 1.029 68 V HN -0.132 nan 8.190 nan 0.000 0.427 69 D N 2.480 122.827 120.400 -0.088 0.000 2.466 69 D HA 0.433 5.074 4.640 0.000 0.000 0.262 69 D C 1.159 177.409 176.300 -0.084 0.000 1.177 69 D CA -0.253 53.699 54.000 -0.080 0.000 1.035 69 D CB 1.340 42.125 40.800 -0.025 0.000 1.105 69 D HN 0.277 nan 8.370 nan 0.000 0.551 70 V N 0.211 120.111 119.914 -0.023 0.000 2.343 70 V HA -0.215 3.905 4.120 0.000 0.000 0.247 70 V C 2.502 178.603 176.094 0.011 0.000 1.051 70 V CA 2.607 64.920 62.300 0.023 0.000 1.036 70 V CB -1.206 30.681 31.823 0.107 0.000 0.654 70 V HN 0.763 nan 8.190 nan 0.000 0.451 71 A N -0.515 122.312 122.820 0.011 0.000 1.902 71 A HA -0.213 4.107 4.320 0.000 0.000 0.217 71 A C 2.494 180.085 177.584 0.012 0.000 1.181 71 A CA 2.279 54.325 52.037 0.015 0.000 0.623 71 A CB -0.737 18.272 19.000 0.015 0.000 0.818 71 A HN 0.501 nan 8.150 nan 0.000 0.443 72 S N -0.277 115.422 115.700 -0.002 0.000 2.368 72 S HA -0.039 4.431 4.470 0.000 0.000 0.225 72 S C 2.269 176.867 174.600 -0.004 0.000 1.030 72 S CA 1.200 59.399 58.200 -0.002 0.000 0.999 72 S CB -0.410 62.781 63.200 -0.015 0.000 0.844 72 S HN 0.793 nan 8.310 nan 0.000 0.459 73 A N 1.119 123.924 122.820 -0.025 0.000 1.930 73 A HA -0.115 4.205 4.320 0.000 0.000 0.217 73 A C 2.061 179.647 177.584 0.002 0.000 1.175 73 A CA 1.170 53.191 52.037 -0.027 0.000 0.627 73 A CB -0.558 18.399 19.000 -0.072 0.000 0.815 73 A HN 0.511 nan 8.150 nan 0.000 0.443 74 Q N -0.963 118.845 119.800 0.013 0.000 2.096 74 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 74 Q C 2.335 178.353 176.000 0.031 0.000 0.982 74 Q CA 1.817 57.633 55.803 0.022 0.000 0.850 74 Q CB -0.193 28.561 28.738 0.028 0.000 0.901 74 Q HN 0.559 nan 8.270 nan 0.000 0.422 75 R N 0.937 121.465 120.500 0.047 0.000 2.081 75 R HA -0.121 4.219 4.340 0.000 0.000 0.235 75 R C 1.914 178.243 176.300 0.050 0.000 1.131 75 R CA 1.754 57.902 56.100 0.080 0.000 0.960 75 R CB -0.836 29.517 30.300 0.088 0.000 0.856 75 R HN 0.249 nan 8.270 nan 0.000 0.436 76 A N 0.312 123.148 122.820 0.026 0.000 1.908 76 A HA -0.072 4.248 4.320 0.000 0.000 0.218 76 A C 2.411 179.988 177.584 -0.011 0.000 1.181 76 A CA 2.003 54.048 52.037 0.012 0.000 0.627 76 A CB -1.148 17.859 19.000 0.011 0.000 0.818 76 A HN 0.509 nan 8.150 nan 0.000 0.445 77 A N -0.404 122.408 122.820 -0.014 0.000 1.930 77 A HA -0.149 4.171 4.320 0.000 0.000 0.217 77 A C 1.896 179.429 177.584 -0.084 0.000 1.175 77 A CA 1.613 53.629 52.037 -0.034 0.000 0.627 77 A CB -0.514 18.475 19.000 -0.019 0.000 0.815 77 A HN 0.646 nan 8.150 nan 0.000 0.443 78 E N -0.139 120.001 120.200 -0.100 0.000 2.058 78 E HA -0.178 4.172 4.350 0.000 0.000 0.194 78 E C 1.928 178.311 176.600 -0.363 0.000 0.997 78 E CA 1.293 57.548 56.400 -0.240 0.000 0.801 78 E CB -0.306 29.274 29.700 -0.200 0.000 0.746 78 E HN 0.631 nan 8.360 nan 0.000 0.450 79 L N 0.323 121.412 121.223 -0.222 0.000 2.046 79 L HA -0.225 4.115 4.340 0.000 0.000 0.208 79 L C 2.630 179.422 176.870 -0.130 0.000 1.077 79 L CA 0.762 55.499 54.840 -0.172 0.000 0.747 79 L CB -0.396 41.643 42.059 -0.032 0.000 0.896 79 L HN 0.331 nan 8.230 nan 0.000 0.432 80 C N -0.270 118.975 119.300 -0.090 0.000 2.413 80 C HA -0.177 4.283 4.460 0.000 0.000 0.276 80 C C 3.147 178.080 174.990 -0.094 0.000 1.248 80 C CA 0.742 59.724 59.018 -0.062 0.000 1.742 80 C CB -1.131 26.587 27.740 -0.036 0.000 2.017 80 C HN 0.626 nan 8.230 nan 0.000 0.481 81 A N 0.160 122.896 122.820 -0.140 0.000 1.902 81 A HA -0.096 4.224 4.320 0.000 0.000 0.217 81 A C 2.292 179.777 177.584 -0.165 0.000 1.181 81 A CA 2.060 54.003 52.037 -0.158 0.000 0.623 81 A CB -0.717 18.176 19.000 -0.179 0.000 0.818 81 A HN 0.376 nan 8.150 nan 0.000 0.443 82 V N 1.055 120.836 119.914 -0.222 0.000 2.343 82 V HA -0.263 3.858 4.120 0.000 0.000 0.247 82 V C 2.287 178.322 176.094 -0.097 0.000 1.051 82 V CA 2.077 64.261 62.300 -0.193 0.000 1.036 82 V CB -0.867 30.788 31.823 -0.280 0.000 0.654 82 V HN 0.586 nan 8.190 nan 0.000 0.451 83 N N 0.017 118.670 118.700 -0.077 0.000 2.188 83 N HA -0.077 4.663 4.740 0.000 0.000 0.184 83 N C 1.860 177.357 175.510 -0.021 0.000 1.018 83 N CA 1.553 54.583 53.050 -0.033 0.000 0.858 83 N CB -0.139 38.337 38.487 -0.017 0.000 0.989 83 N HN 0.424 nan 8.380 nan 0.000 0.426 84 I N 1.513 122.059 120.570 -0.040 0.000 2.163 84 I HA -0.278 3.892 4.170 0.000 0.000 0.243 84 I C 2.221 178.306 176.117 -0.052 0.000 1.085 84 I CA 1.059 62.336 61.300 -0.038 0.000 1.347 84 I CB -0.268 37.691 38.000 -0.069 0.000 1.044 84 I HN 0.071 nan 8.210 nan 0.000 0.408 85 L N 0.346 121.528 121.223 -0.068 0.000 2.083 85 L HA -0.211 4.129 4.340 0.000 0.000 0.209 85 L C 2.830 179.668 176.870 -0.053 0.000 1.083 85 L CA 1.273 56.073 54.840 -0.067 0.000 0.752 85 L CB -0.734 41.284 42.059 -0.068 0.000 0.899 85 L HN 0.260 nan 8.230 nan 0.000 0.433 86 A N -0.695 122.104 122.820 -0.034 0.000 1.902 86 A HA -0.213 4.107 4.320 0.000 0.000 0.217 86 A C 2.273 179.851 177.584 -0.010 0.000 1.181 86 A CA 1.293 53.321 52.037 -0.015 0.000 0.623 86 A CB -0.327 18.674 19.000 0.002 0.000 0.818 86 A HN 0.387 nan 8.150 nan 0.000 0.443 87 Q N -0.272 119.531 119.800 0.004 0.000 2.079 87 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 87 Q C 2.360 178.253 176.000 -0.180 0.000 0.974 87 Q CA 1.600 57.421 55.803 0.031 0.000 0.840 87 Q CB -0.899 27.916 28.738 0.129 0.000 0.898 87 Q HN 0.485 nan 8.270 nan 0.000 0.430 88 V N 1.654 121.466 119.914 -0.170 0.000 2.343 88 V HA -0.266 3.854 4.120 0.000 0.000 0.247 88 V C 2.492 178.454 176.094 -0.221 0.000 1.051 88 V CA 2.015 64.174 62.300 -0.235 0.000 1.036 88 V CB -0.582 31.152 31.823 -0.148 0.000 0.654 88 V HN 0.363 nan 8.190 nan 0.000 0.451 89 K N 0.326 120.645 120.400 -0.136 0.000 2.032 89 K HA -0.221 4.099 4.320 0.000 0.000 0.209 89 K C 2.232 178.766 176.600 -0.109 0.000 1.048 89 K CA 1.721 57.950 56.287 -0.098 0.000 0.927 89 K CB -0.415 32.053 32.500 -0.053 0.000 0.712 89 K HN 0.410 nan 8.250 nan 0.000 0.441 90 A N 1.144 123.905 122.820 -0.099 0.000 1.873 90 A HA -0.183 4.137 4.320 0.000 0.000 0.218 90 A C 2.387 179.880 177.584 -0.150 0.000 1.193 90 A CA 2.242 54.251 52.037 -0.047 0.000 0.629 90 A CB -1.116 17.942 19.000 0.097 0.000 0.826 90 A HN 0.531 nan 8.150 nan 0.000 0.447 91 A N -0.700 121.788 122.820 -0.554 0.000 1.978 91 A HA -0.026 4.295 4.320 0.000 0.000 0.220 91 A C 1.804 179.219 177.584 -0.282 0.000 1.170 91 A CA 1.553 53.141 52.037 -0.749 0.000 0.636 91 A CB -0.499 17.764 19.000 -1.229 0.000 0.810 91 A HN 0.499 nan 8.150 nan 0.000 0.448 92 L N -1.335 119.757 121.223 -0.218 0.000 2.741 92 L HA 0.167 4.507 4.340 0.000 0.000 0.237 92 L C -0.114 176.702 176.870 -0.090 0.000 1.178 92 L CA -0.081 54.677 54.840 -0.137 0.000 0.973 92 L CB -0.720 41.260 42.059 -0.133 0.000 1.255 92 L HN 0.487 nan 8.230 nan 0.000 0.498 93 N N 0.814 119.474 118.700 -0.066 0.000 2.721 93 N HA -0.244 4.496 4.740 0.000 0.000 0.249 93 N C 0.980 176.472 175.510 -0.029 0.000 1.072 93 N CA 0.454 53.485 53.050 -0.032 0.000 0.710 93 N CB -0.913 37.559 38.487 -0.025 0.000 0.993 93 N HN 0.648 nan 8.380 nan 0.000 0.547 94 G N -1.314 107.465 108.800 -0.035 0.000 2.195 94 G HA2 -0.224 3.736 3.960 0.000 0.000 0.224 94 G HA3 -0.224 3.736 3.960 0.000 0.000 0.224 94 G C -0.652 174.234 174.900 -0.022 0.000 0.990 94 G CA 0.095 45.181 45.100 -0.022 0.000 0.639 94 G HN 0.436 nan 8.290 nan 0.000 0.514 95 D N 0.776 121.154 120.400 -0.036 0.000 2.464 95 D HA 0.468 5.108 4.640 0.000 0.000 0.243 95 D C 1.682 177.963 176.300 -0.033 0.000 1.104 95 D CA -0.491 53.495 54.000 -0.022 0.000 0.883 95 D CB 1.084 41.872 40.800 -0.021 0.000 1.050 95 D HN 0.167 nan 8.370 nan 0.000 0.524 96 L N 1.335 122.545 121.223 -0.022 0.000 2.353 96 L HA -0.167 4.173 4.340 0.000 0.000 0.220 96 L C 2.400 179.272 176.870 0.003 0.000 1.133 96 L CA 0.768 55.593 54.840 -0.024 0.000 0.798 96 L CB -0.264 41.780 42.059 -0.025 0.000 0.922 96 L HN 0.277 nan 8.230 nan 0.000 0.445 97 S N -0.665 115.061 115.700 0.043 0.000 2.474 97 S HA -0.140 4.330 4.470 0.000 0.000 0.235 97 S C 1.660 176.343 174.600 0.139 0.000 0.997 97 S CA 0.555 58.826 58.200 0.117 0.000 0.949 97 S CB -0.237 63.091 63.200 0.213 0.000 0.766 97 S HN 0.434 nan 8.310 nan 0.000 0.517 98 K N 0.739 121.148 120.400 0.016 0.000 2.487 98 K HA 0.286 4.606 4.320 0.000 0.000 0.192 98 K C -0.109 176.469 176.600 -0.036 0.000 1.027 98 K CA -0.001 56.247 56.287 -0.065 0.000 1.054 98 K CB -0.181 32.218 32.500 -0.169 0.000 0.824 98 K HN 0.485 nan 8.250 nan 0.000 0.510 99 I N 2.046 122.607 120.570 -0.016 0.000 2.581 99 I HA -0.049 4.121 4.170 0.000 0.000 0.285 99 I C 1.318 177.442 176.117 0.012 0.000 1.129 99 I CA 0.192 61.482 61.300 -0.017 0.000 1.397 99 I CB 0.628 38.615 38.000 -0.021 0.000 1.399 99 I HN 0.124 nan 8.210 nan 0.000 0.537 100 R N 4.333 124.836 120.500 0.006 0.000 2.066 100 R HA 0.167 4.507 4.340 0.000 0.000 0.224 100 R C 0.630 176.940 176.300 0.016 0.000 1.122 100 R CA 0.479 56.592 56.100 0.022 0.000 0.974 100 R CB 0.158 30.468 30.300 0.016 0.000 0.871 100 R HN 0.498 nan 8.270 nan 0.000 0.435 101 R N 0.001 120.502 120.500 0.002 0.000 2.579 101 R HA 0.185 4.526 4.340 0.000 0.000 0.260 101 R C -1.743 174.552 176.300 -0.009 0.000 1.103 101 R CA -0.344 55.758 56.100 0.005 0.000 0.942 101 R CB 1.774 32.078 30.300 0.007 0.000 1.251 101 R HN -0.131 nan 8.270 nan 0.000 0.450 102 V N 6.785 126.702 119.914 0.005 0.000 2.415 102 V HA 0.088 4.208 4.120 0.000 0.000 0.267 102 V C 1.345 177.454 176.094 0.025 0.000 1.042 102 V CA -0.218 62.077 62.300 -0.008 0.000 1.000 102 V CB 0.822 32.634 31.823 -0.019 0.000 1.015 102 V HN 0.737 nan 8.190 nan 0.000 0.478 103 I N 3.053 123.611 120.570 -0.020 0.000 2.400 103 I HA 0.122 4.292 4.170 0.000 0.000 0.248 103 I C 0.972 177.094 176.117 0.009 0.000 1.109 103 I CA 1.156 62.448 61.300 -0.013 0.000 1.425 103 I CB -0.220 37.748 38.000 -0.054 0.000 1.094 103 I HN 0.606 nan 8.210 nan 0.000 0.425 104 K N 0.386 120.772 120.400 -0.024 0.000 2.557 104 K HA 0.549 4.869 4.320 0.000 0.000 0.257 104 K C -1.746 174.812 176.600 -0.070 0.000 0.933 104 K CA -0.286 55.993 56.287 -0.012 0.000 0.820 104 K CB 1.494 33.976 32.500 -0.030 0.000 1.330 104 K HN -0.054 nan 8.250 nan 0.000 0.432 105 L N 3.354 124.536 121.223 -0.068 0.000 2.346 105 L HA 0.555 4.895 4.340 0.000 0.000 0.276 105 L C -0.611 176.173 176.870 -0.143 0.000 1.006 105 L CA -1.035 53.716 54.840 -0.149 0.000 0.817 105 L CB 2.059 43.972 42.059 -0.244 0.000 1.272 105 L HN 0.658 nan 8.230 nan 0.000 0.421 106 N N 1.253 119.813 118.700 -0.235 0.000 2.446 106 N HA 0.470 5.210 4.740 0.000 0.000 0.265 106 N C -0.233 174.816 175.510 -0.768 0.000 0.975 106 N CA -0.304 52.483 53.050 -0.437 0.000 0.928 106 N CB 1.791 40.029 38.487 -0.414 0.000 1.160 106 N HN 0.749 nan 8.380 nan 0.000 0.495 107 G N 1.796 110.242 108.800 -0.591 0.000 2.377 107 G HA2 0.468 4.428 3.960 0.000 0.000 0.316 107 G HA3 0.468 4.428 3.960 0.000 0.000 0.316 107 G C -0.994 173.659 174.900 -0.413 0.000 1.115 107 G CA -0.316 44.525 45.100 -0.431 0.000 0.952 107 G HN 0.365 nan 8.290 nan 0.000 0.441 108 F N 2.176 122.151 119.950 0.042 0.000 2.404 108 F HA 0.456 4.983 4.527 0.000 0.000 0.354 108 F C 0.125 175.956 175.800 0.052 0.000 1.122 108 F CA -1.190 56.838 58.000 0.047 0.000 1.080 108 F CB 2.185 41.207 39.000 0.038 0.000 1.131 108 F HN 0.138 nan 8.300 nan 0.000 0.471 109 V N 3.394 123.445 119.914 0.229 0.000 2.350 109 V HA 0.615 4.736 4.120 0.000 0.000 0.285 109 V C 0.156 176.334 176.094 0.141 0.000 1.014 109 V CA -1.251 61.147 62.300 0.162 0.000 0.831 109 V CB 1.204 33.138 31.823 0.185 0.000 1.000 109 V HN 0.905 nan 8.190 nan 0.000 0.433 110 A N 4.265 127.138 122.820 0.089 0.000 2.491 110 A HA 0.601 4.921 4.320 0.000 0.000 0.261 110 A C 0.436 178.041 177.584 0.034 0.000 1.101 110 A CA 0.241 52.313 52.037 0.058 0.000 0.772 110 A CB 0.011 19.030 19.000 0.032 0.000 1.043 110 A HN 0.779 nan 8.150 nan 0.000 0.501 111 S N 0.872 116.615 115.700 0.071 0.000 2.547 111 S HA 0.540 5.010 4.470 0.000 0.000 0.281 111 S C -0.034 174.626 174.600 0.100 0.000 1.118 111 S CA -0.477 57.793 58.200 0.117 0.000 0.947 111 S CB 1.622 64.989 63.200 0.278 0.000 1.053 111 S HN 1.378 nan 8.310 nan 0.000 0.482 112 V N 1.072 121.045 119.914 0.098 0.000 3.003 112 V HA 0.385 4.505 4.120 0.000 0.000 0.305 112 V C -2.198 173.976 176.094 0.133 0.000 1.078 112 V CA -1.382 60.974 62.300 0.094 0.000 1.083 112 V CB 0.063 31.929 31.823 0.071 0.000 1.039 112 V HN 0.626 nan 8.190 nan 0.000 0.481 113 P HA 0.007 nan 4.420 nan 0.000 0.226 113 P C 0.901 178.249 177.300 0.080 0.000 1.153 113 P CA 0.916 64.064 63.100 0.080 0.000 0.777 113 P CB 0.175 31.907 31.700 0.052 0.000 0.794 114 E N -1.784 118.474 120.200 0.096 0.000 2.435 114 E HA 0.041 4.391 4.350 0.000 0.000 0.195 114 E C 0.199 176.872 176.600 0.122 0.000 1.029 114 E CA 0.002 56.454 56.400 0.088 0.000 0.865 114 E CB -0.528 29.220 29.700 0.080 0.000 0.833 114 E HN 0.231 nan 8.360 nan 0.000 0.510 115 F N 1.010 120.976 119.950 0.027 0.000 2.420 115 F HA 0.229 4.756 4.527 0.000 0.000 0.352 115 F C 0.634 176.460 175.800 0.044 0.000 1.108 115 F CA -0.940 57.079 58.000 0.031 0.000 1.162 115 F CB 0.918 39.935 39.000 0.027 0.000 1.118 115 F HN -0.155 nan 8.300 nan 0.000 0.510 116 V N 1.861 121.287 119.914 -0.812 0.000 3.070 116 V HA 0.389 4.509 4.120 0.000 0.000 0.355 116 V C -0.213 175.578 176.094 -0.505 0.000 1.400 116 V CA -0.194 61.818 62.300 -0.480 0.000 1.170 116 V CB -0.130 31.579 31.823 -0.191 0.000 1.169 116 V HN 0.780 nan 8.190 nan 0.000 0.554 117 E N 0.440 119.970 120.200 -1.117 0.000 2.939 117 E HA 0.221 4.571 4.350 0.000 0.000 0.215 117 E C 0.727 177.140 176.600 -0.313 0.000 1.025 117 E CA -0.265 55.785 56.400 -0.583 0.000 1.259 117 E CB 0.951 30.385 29.700 -0.444 0.000 1.228 117 E HN 0.545 nan 8.360 nan 0.000 0.443 118 Q N 0.156 119.909 119.800 -0.078 0.000 2.170 118 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 118 Q C 1.998 178.064 176.000 0.110 0.000 0.976 118 Q CA 1.444 57.349 55.803 0.170 0.000 0.858 118 Q CB -0.310 28.538 28.738 0.184 0.000 0.907 118 Q HN 0.548 nan 8.270 nan 0.000 0.433 119 H N -0.110 118.964 119.070 0.007 0.000 2.353 119 H HA -0.085 4.471 4.556 0.000 0.000 0.300 119 H C 1.789 177.135 175.328 0.030 0.000 1.090 119 H CA 1.260 57.314 56.048 0.010 0.000 1.327 119 H CB -0.718 29.035 29.762 -0.014 0.000 1.383 119 H HN 0.264 nan 8.280 nan 0.000 0.508 120 L N 0.637 121.528 121.223 -0.553 0.000 2.093 120 L HA -0.116 4.224 4.340 0.000 0.000 0.208 120 L C 2.965 179.794 176.870 -0.069 0.000 1.085 120 L CA 0.871 55.542 54.840 -0.282 0.000 0.755 120 L CB -0.385 41.487 42.059 -0.312 0.000 0.904 120 L HN 0.105 nan 8.230 nan 0.000 0.435 121 V N 0.137 120.053 119.914 0.004 0.000 2.261 121 V HA -0.280 3.840 4.120 0.000 0.000 0.246 121 V C 2.367 178.479 176.094 0.030 0.000 1.047 121 V CA 1.491 63.824 62.300 0.054 0.000 1.015 121 V CB -0.353 31.543 31.823 0.122 0.000 0.642 121 V HN 0.299 nan 8.190 nan 0.000 0.446 122 I N 0.744 121.334 120.570 0.033 0.000 2.676 122 I HA -0.105 4.065 4.170 0.000 0.000 0.259 122 I C 2.138 178.274 176.117 0.031 0.000 1.194 122 I CA 0.967 62.281 61.300 0.023 0.000 1.473 122 I CB -1.656 36.357 38.000 0.022 0.000 1.096 122 I HN 0.375 nan 8.210 nan 0.000 0.443 123 N N 1.654 120.372 118.700 0.031 0.000 2.192 123 N HA -0.146 4.594 4.740 0.000 0.000 0.188 123 N C 2.048 177.575 175.510 0.029 0.000 1.013 123 N CA 1.420 54.492 53.050 0.035 0.000 0.863 123 N CB -0.628 37.871 38.487 0.020 0.000 0.990 123 N HN 0.429 nan 8.380 nan 0.000 0.430 124 G N 0.502 109.312 108.800 0.017 0.000 2.476 124 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 124 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 124 G C 1.646 176.539 174.900 -0.012 0.000 1.164 124 G CA 1.334 46.441 45.100 0.011 0.000 0.768 124 G HN 0.473 nan 8.290 nan 0.000 0.560 125 A N 0.511 123.316 122.820 -0.025 0.000 1.873 125 A HA 0.080 4.400 4.320 0.000 0.000 0.215 125 A C 2.725 180.297 177.584 -0.019 0.000 1.186 125 A CA 2.185 54.186 52.037 -0.060 0.000 0.616 125 A CB -0.634 18.315 19.000 -0.085 0.000 0.823 125 A HN 0.312 nan 8.150 nan 0.000 0.442 126 S N 0.761 116.499 115.700 0.064 0.000 2.368 126 S HA -0.151 4.319 4.470 0.000 0.000 0.225 126 S C 1.885 176.580 174.600 0.159 0.000 1.030 126 S CA 1.369 59.710 58.200 0.235 0.000 0.999 126 S CB -0.460 62.915 63.200 0.292 0.000 0.844 126 S HN 0.643 nan 8.310 nan 0.000 0.459 127 N N 1.690 120.435 118.700 0.075 0.000 2.142 127 N HA -0.021 4.720 4.740 0.000 0.000 0.186 127 N C 1.716 177.251 175.510 0.042 0.000 1.023 127 N CA 0.720 53.801 53.050 0.051 0.000 0.852 127 N CB -0.626 37.884 38.487 0.038 0.000 0.998 127 N HN 0.350 nan 8.380 nan 0.000 0.424 128 L N 0.454 121.690 121.223 0.021 0.000 2.046 128 L HA -0.083 4.257 4.340 0.000 0.000 0.208 128 L C 1.774 178.642 176.870 -0.004 0.000 1.077 128 L CA 1.065 55.905 54.840 -0.001 0.000 0.747 128 L CB -0.114 41.904 42.059 -0.067 0.000 0.896 128 L HN -0.004 nan 8.230 nan 0.000 0.432 129 I N 0.458 121.026 120.570 -0.004 0.000 2.252 129 I HA -0.199 3.971 4.170 0.000 0.000 0.245 129 I C 2.818 178.962 176.117 0.044 0.000 1.102 129 I CA 1.469 62.766 61.300 -0.005 0.000 1.385 129 I CB -1.817 36.147 38.000 -0.059 0.000 1.064 129 I HN 0.345 nan 8.210 nan 0.000 0.414 130 A N 0.191 123.062 122.820 0.085 0.000 1.930 130 A HA -0.164 4.156 4.320 0.000 0.000 0.217 130 A C 2.410 180.015 177.584 0.035 0.000 1.175 130 A CA 2.190 54.266 52.037 0.065 0.000 0.627 130 A CB -0.978 18.052 19.000 0.051 0.000 0.815 130 A HN 0.406 nan 8.150 nan 0.000 0.443 131 T N -0.207 114.366 114.554 0.032 0.000 2.777 131 T HA -0.099 4.251 4.350 0.000 0.000 0.266 131 T C 1.971 176.684 174.700 0.021 0.000 1.040 131 T CA 1.900 64.016 62.100 0.026 0.000 1.141 131 T CB -0.524 68.364 68.868 0.032 0.000 0.868 131 T HN 0.618 nan 8.240 nan 0.000 0.444 132 V N -0.595 119.330 119.914 0.018 0.000 2.788 132 V HA 0.226 4.346 4.120 0.000 0.000 0.251 132 V C 1.928 178.025 176.094 0.006 0.000 1.068 132 V CA 1.152 63.459 62.300 0.012 0.000 1.090 132 V CB -0.741 31.087 31.823 0.008 0.000 0.710 132 V HN 0.413 nan 8.190 nan 0.000 0.467 133 L N 0.625 121.853 121.223 0.008 0.000 2.556 133 L HA 0.585 4.926 4.340 0.000 0.000 0.226 133 L C 1.624 178.502 176.870 0.013 0.000 1.089 133 L CA 0.566 55.411 54.840 0.008 0.000 0.864 133 L CB -0.381 41.684 42.059 0.010 0.000 1.067 133 L HN 0.640 nan 8.230 nan 0.000 0.477 134 G N 1.301 110.110 108.800 0.015 0.000 2.539 134 G HA2 -0.434 3.526 3.960 0.000 0.000 0.256 134 G HA3 -0.434 3.526 3.960 0.000 0.000 0.256 134 G C 0.623 175.533 174.900 0.017 0.000 1.233 134 G CA 0.579 45.688 45.100 0.014 0.000 0.936 134 G HN 0.275 nan 8.290 nan 0.000 0.571 135 E N 1.396 121.604 120.200 0.013 0.000 2.097 135 E HA -0.051 4.300 4.350 0.000 0.000 0.196 135 E C 0.388 176.998 176.600 0.016 0.000 1.000 135 E CA 2.575 58.981 56.400 0.010 0.000 0.804 135 E CB -1.077 28.628 29.700 0.008 0.000 0.740 135 E HN 0.360 nan 8.360 nan 0.000 0.454 136 P HA -0.011 nan 4.420 nan 0.000 0.222 136 P C 1.100 178.422 177.300 0.037 0.000 1.147 136 P CA 1.662 64.777 63.100 0.026 0.000 0.790 136 P CB -0.192 31.524 31.700 0.026 0.000 0.780 137 G N -0.567 108.261 108.800 0.046 0.000 2.598 137 G HA2 -0.117 3.843 3.960 0.000 0.000 0.215 137 G HA3 -0.117 3.843 3.960 0.000 0.000 0.215 137 G C 0.659 175.669 174.900 0.183 0.000 1.131 137 G CA -0.126 45.026 45.100 0.087 0.000 0.785 137 G HN 0.261 nan 8.290 nan 0.000 0.539 138 R N 1.417 121.961 120.500 0.073 0.000 2.442 138 R HA 0.319 4.659 4.340 0.000 0.000 0.291 138 R C -0.204 176.080 176.300 -0.028 0.000 1.069 138 R CA -0.017 56.058 56.100 -0.042 0.000 1.022 138 R CB 0.292 30.549 30.300 -0.071 0.000 0.976 138 R HN 0.551 nan 8.270 nan 0.000 0.443 139 H N -0.230 118.826 119.070 -0.024 0.000 2.961 139 H HA 0.527 5.083 4.556 0.000 0.000 0.371 139 H C -0.960 174.350 175.328 -0.029 0.000 1.190 139 H CA -1.143 54.886 56.048 -0.032 0.000 1.138 139 H CB 1.215 30.952 29.762 -0.042 0.000 1.816 139 H HN 0.628 nan 8.280 nan 0.000 0.551 140 A N 1.682 124.537 122.820 0.059 0.000 2.346 140 A HA 0.543 4.863 4.320 0.000 0.000 0.252 140 A C 0.301 177.946 177.584 0.101 0.000 1.089 140 A CA -0.298 51.758 52.037 0.032 0.000 0.797 140 A CB 0.382 19.393 19.000 0.019 0.000 1.047 140 A HN 0.819 nan 8.150 nan 0.000 0.494 141 R N -1.080 119.454 120.500 0.057 0.000 2.663 141 R HA 0.590 4.930 4.340 0.000 0.000 0.267 141 R C -1.485 174.823 176.300 0.013 0.000 1.038 141 R CA -0.148 55.988 56.100 0.060 0.000 0.886 141 R CB 1.901 32.260 30.300 0.099 0.000 1.249 141 R HN 1.165 nan 8.270 nan 0.000 0.463 142 A N 1.272 124.081 122.820 -0.019 0.000 2.401 142 A HA 0.880 5.200 4.320 0.000 0.000 0.310 142 A C -1.525 176.032 177.584 -0.045 0.000 1.075 142 A CA -0.405 51.621 52.037 -0.019 0.000 0.746 142 A CB 1.967 20.963 19.000 -0.007 0.000 1.277 142 A HN 0.729 nan 8.150 nan 0.000 0.425 143 A N 1.202 124.022 122.820 0.001 0.000 2.375 143 A HA 0.729 5.049 4.320 0.000 0.000 0.295 143 A C -0.567 177.056 177.584 0.065 0.000 1.066 143 A CA -0.104 51.946 52.037 0.021 0.000 0.722 143 A CB 0.912 19.950 19.000 0.063 0.000 1.206 143 A HN 2.265 nan 8.150 nan 0.000 0.435 144 V N -0.022 119.952 119.914 0.101 0.000 3.049 144 V HA 1.010 5.130 4.120 0.000 0.000 0.309 144 V C 0.254 176.455 176.094 0.179 0.000 1.148 144 V CA -0.069 62.316 62.300 0.142 0.000 0.990 144 V CB 1.319 33.248 31.823 0.176 0.000 1.039 144 V HN 1.394 nan 8.190 nan 0.000 0.430 148 S N -1.352 114.349 115.700 0.002 0.000 2.645 148 S HA 0.717 5.187 4.470 0.000 0.000 0.268 148 S C -1.491 173.102 174.600 -0.010 0.000 1.110 148 S CA -0.570 57.629 58.200 -0.002 0.000 0.823 148 S CB 0.725 63.916 63.200 -0.014 0.000 1.091 148 S HN 0.870 nan 8.310 nan 0.000 0.466 149 L N 0.217 121.439 121.223 -0.002 0.000 2.415 149 L HA 0.648 4.988 4.340 0.000 0.000 0.256 149 L C -2.774 174.096 176.870 0.000 0.000 1.010 149 L CA -2.545 52.298 54.840 0.004 0.000 0.826 149 L CB 2.333 44.423 42.059 0.051 0.000 1.405 149 L HN 0.464 nan 8.230 nan 0.000 0.410 150 P HA 0.054 nan 4.420 nan 0.000 0.263 150 P C -0.397 176.969 177.300 0.109 0.000 1.175 150 P CA 0.351 63.412 63.100 -0.065 0.000 0.761 150 P CB 0.005 31.726 31.700 0.035 0.000 0.794 151 F N 0.498 120.453 119.950 0.007 0.000 3.006 151 F HA -0.312 4.215 4.527 0.000 0.000 0.289 151 F C 1.130 176.935 175.800 0.008 0.000 0.772 151 F CA 1.135 59.141 58.000 0.011 0.000 1.162 151 F CB -2.666 36.345 39.000 0.018 0.000 1.382 151 F HN 0.580 nan 8.300 nan 0.000 0.406 152 N N -1.229 117.533 118.700 0.103 0.000 2.776 152 N HA -0.190 4.550 4.740 0.000 0.000 0.250 152 N C 0.359 175.918 175.510 0.081 0.000 1.112 152 N CA 0.065 53.155 53.050 0.067 0.000 0.733 152 N CB -0.684 37.835 38.487 0.053 0.000 1.097 152 N HN 0.726 nan 8.380 nan 0.000 0.558 153 A N -0.085 122.805 122.820 0.115 0.000 2.531 153 A HA 0.270 4.590 4.320 0.000 0.000 0.236 153 A C 1.279 178.900 177.584 0.063 0.000 1.062 153 A CA 0.721 52.815 52.037 0.095 0.000 0.760 153 A CB 0.407 19.479 19.000 0.120 0.000 0.995 153 A HN 0.422 nan 8.150 nan 0.000 0.501 154 S N -0.144 115.581 115.700 0.043 0.000 2.436 154 S HA 0.161 4.631 4.470 0.000 0.000 0.228 154 S C 0.384 175.008 174.600 0.041 0.000 1.014 154 S CA 0.910 59.123 58.200 0.021 0.000 0.950 154 S CB -0.094 63.101 63.200 -0.008 0.000 0.784 154 S HN 0.602 nan 8.310 nan 0.000 0.504 155 V N 0.904 120.855 119.914 0.061 0.000 2.932 155 V HA 0.502 4.622 4.120 0.000 0.000 0.307 155 V C -0.821 175.337 176.094 0.107 0.000 1.147 155 V CA -0.919 61.430 62.300 0.081 0.000 0.951 155 V CB 2.340 34.190 31.823 0.046 0.000 1.031 155 V HN 0.178 nan 8.190 nan 0.000 0.426 156 E N 3.367 123.668 120.200 0.168 0.000 2.292 156 E HA 0.740 5.090 4.350 0.000 0.000 0.272 156 E C -1.959 174.756 176.600 0.192 0.000 0.881 156 E CA -0.617 55.909 56.400 0.210 0.000 0.754 156 E CB 2.255 32.127 29.700 0.287 0.000 1.201 156 E HN 0.693 nan 8.360 nan 0.000 0.425 157 I N 3.575 124.200 120.570 0.091 0.000 2.533 157 I HA 0.309 4.479 4.170 0.000 0.000 0.290 157 I C -0.804 175.320 176.117 0.011 0.000 1.056 157 I CA -0.957 60.313 61.300 -0.049 0.000 1.057 157 I CB 1.820 39.763 38.000 -0.094 0.000 1.240 157 I HN 0.564 nan 8.210 nan 0.000 0.423 158 D N 5.206 125.597 120.400 -0.015 0.000 2.506 158 D HA 0.879 5.519 4.640 0.000 0.000 0.254 158 D C -0.883 175.395 176.300 -0.036 0.000 1.089 158 D CA -0.808 53.221 54.000 0.048 0.000 1.050 158 D CB 2.115 43.016 40.800 0.168 0.000 1.221 158 D HN 0.685 nan 8.370 nan 0.000 0.589 159 A N -0.517 122.292 122.820 -0.018 0.000 2.604 159 A HA 0.635 4.955 4.320 0.000 0.000 0.295 159 A C -1.440 176.067 177.584 -0.129 0.000 1.067 159 A CA -0.866 51.120 52.037 -0.086 0.000 0.683 159 A CB 1.043 19.980 19.000 -0.105 0.000 1.281 159 A HN 0.525 nan 8.150 nan 0.000 0.407 160 I N 1.269 121.718 120.570 -0.202 0.000 2.436 160 I HA 0.559 4.729 4.170 0.000 0.000 0.289 160 I C -0.977 175.009 176.117 -0.218 0.000 1.010 160 I CA -0.968 60.121 61.300 -0.351 0.000 1.098 160 I CB 2.025 39.750 38.000 -0.458 0.000 1.266 160 I HN 0.325 nan 8.210 nan 0.000 0.434 161 V N 5.098 124.893 119.914 -0.197 0.000 2.588 161 V HA 0.312 4.432 4.120 0.000 0.000 0.304 161 V C -0.147 175.887 176.094 -0.099 0.000 1.042 161 V CA -0.734 61.494 62.300 -0.121 0.000 0.877 161 V CB 2.009 33.768 31.823 -0.106 0.000 0.996 161 V HN 0.734 nan 8.190 nan 0.000 0.425 162 E N 4.694 124.855 120.200 -0.065 0.000 2.289 162 E HA 0.567 4.917 4.350 0.000 0.000 0.278 162 E C -0.724 175.855 176.600 -0.035 0.000 1.032 162 E CA -0.314 56.062 56.400 -0.041 0.000 0.854 162 E CB 1.083 30.769 29.700 -0.023 0.000 1.046 162 E HN 0.725 nan 8.360 nan 0.000 0.409 163 I N 0.000 120.550 120.570 -0.033 0.000 2.984 163 I HA 0.000 4.170 4.170 0.000 0.000 0.288 163 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 163 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 163 I HN 0.000 nan 8.210 nan 0.000 0.494