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 2xg1_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.037 52.037 0.001 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N 0.049 120.553 120.500 0.005 0.000 2.115 3 R HA -0.024 4.316 4.340 -0.000 0.000 0.230 3 R C 1.897 178.200 176.300 0.005 0.000 1.111 3 R CA 1.686 57.790 56.100 0.007 0.000 0.976 3 R CB -0.434 29.870 30.300 0.007 0.000 0.870 3 R HN 0.675 nan 8.270 nan 0.000 0.445 4 R N 0.050 120.551 120.500 0.002 0.000 2.062 4 R HA 0.055 4.395 4.340 -0.000 0.000 0.213 4 R C 0.946 177.247 176.300 0.000 0.000 1.214 4 R CA 0.704 56.805 56.100 0.001 0.000 0.951 4 R CB -0.066 30.234 30.300 0.000 0.000 0.804 4 R HN -0.055 nan 8.270 nan 0.000 0.473 5 R N -0.038 120.461 120.500 -0.002 0.000 2.893 5 R HA 0.274 4.614 4.340 -0.000 0.000 0.223 5 R C 0.316 176.613 176.300 -0.006 0.000 1.433 5 R CA -0.469 55.629 56.100 -0.004 0.000 1.063 5 R CB 0.271 30.568 30.300 -0.004 0.000 1.758 5 R HN 0.025 nan 8.270 nan 0.000 0.524 6 R N 0.742 121.237 120.500 -0.009 0.000 4.031 6 R HA 0.273 4.613 4.340 -0.000 0.000 0.269 6 R C -0.101 176.191 176.300 -0.013 0.000 1.668 6 R CA 0.685 56.778 56.100 -0.013 0.000 1.432 6 R CB -0.806 29.485 30.300 -0.015 0.000 1.374 6 R HN 0.683 nan 8.270 nan 0.000 0.681 7 A N 1.041 123.855 122.820 -0.011 0.000 5.382 7 A HA -0.329 3.991 4.320 -0.000 0.000 0.307 7 A C -0.045 177.533 177.584 -0.011 0.000 1.937 7 A CA 1.467 53.498 52.037 -0.011 0.000 0.715 7 A CB -0.939 18.053 19.000 -0.014 0.000 1.293 7 A HN 0.613 nan 8.150 nan 0.000 0.374 8 E N -2.365 117.828 120.200 -0.012 0.000 2.539 8 E HA 0.490 4.840 4.350 -0.000 0.000 0.332 8 E C -1.133 175.459 176.600 -0.013 0.000 0.910 8 E CA 0.202 56.596 56.400 -0.011 0.000 0.785 8 E CB 0.992 30.687 29.700 -0.009 0.000 1.406 8 E HN 1.246 nan 8.360 nan 0.000 0.391 9 V N 6.374 126.279 119.914 -0.014 0.000 2.324 9 V HA 0.108 4.228 4.120 -0.000 0.000 0.244 9 V C 1.057 177.143 176.094 -0.013 0.000 1.144 9 V CA 0.269 62.560 62.300 -0.016 0.000 1.158 9 V CB -1.300 30.513 31.823 -0.017 0.000 1.254 9 V HN 0.589 nan 8.190 nan 0.000 0.492 10 R N 3.025 123.517 120.500 -0.013 0.000 2.697 10 R HA 0.139 4.479 4.340 -0.000 0.000 0.265 10 R C -0.133 176.162 176.300 -0.009 0.000 1.009 10 R CA -0.283 55.811 56.100 -0.011 0.000 1.099 10 R CB 0.546 30.839 30.300 -0.012 0.000 0.965 10 R HN 0.519 nan 8.270 nan 0.000 0.428 11 Q N 2.234 122.031 119.800 -0.006 0.000 2.215 11 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 11 Q C -1.154 174.846 176.000 -0.000 0.000 0.972 11 Q CA -0.735 55.067 55.803 -0.002 0.000 0.889 11 Q CB 1.653 30.391 28.738 0.000 0.000 1.281 11 Q HN 0.680 nan 8.270 nan 0.000 0.456 12 L N 1.988 123.213 121.223 0.003 0.000 2.331 12 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 12 L C -0.391 176.487 176.870 0.014 0.000 1.022 12 L CA -1.062 53.782 54.840 0.007 0.000 0.812 12 L CB 1.684 43.748 42.059 0.008 0.000 1.257 12 L HN 0.590 nan 8.230 nan 0.000 0.435 13 Q N 3.681 123.491 119.800 0.016 0.000 2.441 13 Q HA 0.288 4.628 4.340 -0.000 0.000 0.234 13 Q C -2.325 173.696 176.000 0.035 0.000 1.078 13 Q CA -1.610 54.207 55.803 0.023 0.000 0.907 13 Q CB 0.660 29.411 28.738 0.022 0.000 1.269 13 Q HN 0.173 nan 8.270 nan 0.000 0.502 14 P HA -0.204 nan 4.420 nan 0.000 0.267 14 P C -0.596 176.751 177.300 0.078 0.000 1.158 14 P CA 0.321 63.455 63.100 0.057 0.000 0.756 14 P CB 0.480 32.212 31.700 0.054 0.000 0.766 15 D N 1.700 122.164 120.400 0.107 0.000 2.474 15 D HA -0.093 4.547 4.640 -0.000 0.000 0.232 15 D C 0.400 176.793 176.300 0.154 0.000 1.177 15 D CA 0.663 54.761 54.000 0.163 0.000 0.876 15 D CB 0.370 41.313 40.800 0.238 0.000 1.208 15 D HN 0.247 nan 8.370 nan 0.000 0.464 16 L N 2.919 124.245 121.223 0.172 0.000 2.928 16 L HA 0.163 4.503 4.340 -0.000 0.000 0.246 16 L C 0.629 177.546 176.870 0.077 0.000 1.239 16 L CA -0.293 54.609 54.840 0.103 0.000 1.035 16 L CB 0.350 42.454 42.059 0.074 0.000 1.360 16 L HN 0.274 nan 8.230 nan 0.000 0.529 17 V N -2.655 117.345 119.914 0.144 0.000 3.113 17 V HA 0.018 4.138 4.120 -0.000 0.000 0.252 17 V C 0.589 176.687 176.094 0.007 0.000 1.681 17 V CA 0.129 62.456 62.300 0.045 0.000 1.042 17 V CB 0.542 32.365 31.823 -0.001 0.000 0.922 17 V HN 0.241 nan 8.190 nan 0.000 0.407 18 Y N 0.767 121.154 120.300 0.144 0.000 2.425 18 Y HA 0.577 5.127 4.550 0.000 0.000 0.261 18 Y C 1.488 177.441 175.900 0.090 0.000 1.084 18 Y CA 0.155 58.325 58.100 0.117 0.000 1.248 18 Y CB 1.105 39.652 38.460 0.146 0.000 1.270 18 Y HN 0.261 nan 8.280 nan 0.000 0.524 19 G N 2.277 111.216 108.800 0.232 0.000 2.666 19 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.185 19 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.185 19 G C -0.890 174.094 174.900 0.139 0.000 0.483 19 G CA 0.819 46.007 45.100 0.147 0.000 0.902 19 G HN 0.371 nan 8.290 nan 0.000 0.380 20 D N -0.009 120.460 120.400 0.115 0.000 2.419 20 D HA 0.206 4.846 4.640 -0.000 0.000 0.194 20 D C 0.819 177.162 176.300 0.072 0.000 1.096 20 D CA 0.313 54.370 54.000 0.095 0.000 0.821 20 D CB 0.430 41.300 40.800 0.118 0.000 3.027 20 D HN 1.083 nan 8.370 nan 0.000 0.479 21 V N 2.239 122.187 119.914 0.056 0.000 3.541 21 V HA 0.124 4.244 4.120 -0.000 0.000 0.272 21 V C 1.421 177.540 176.094 0.043 0.000 1.215 21 V CA 0.860 63.184 62.300 0.040 0.000 1.176 21 V CB -0.699 31.140 31.823 0.028 0.000 0.854 21 V HN 0.601 nan 8.190 nan 0.000 0.496 22 L N -1.061 120.203 121.223 0.068 0.000 2.642 22 L HA 0.306 4.646 4.340 -0.000 0.000 0.233 22 L C 1.946 178.918 176.870 0.170 0.000 1.077 22 L CA 0.415 55.315 54.840 0.100 0.000 0.879 22 L CB 0.788 42.907 42.059 0.100 0.000 1.151 22 L HN 0.146 nan 8.230 nan 0.000 0.495 23 V N -0.362 119.602 119.914 0.084 0.000 3.608 23 V HA -0.076 4.044 4.120 -0.000 0.000 0.269 23 V C 2.417 178.382 176.094 -0.216 0.000 1.245 23 V CA 1.485 63.684 62.300 -0.167 0.000 1.138 23 V CB -0.277 31.430 31.823 -0.193 0.000 0.841 23 V HN 0.634 nan 8.190 nan 0.000 0.451 24 T N -1.402 113.117 114.554 -0.057 0.000 2.814 24 T HA 0.036 4.386 4.350 -0.000 0.000 0.254 24 T C 2.088 176.754 174.700 -0.056 0.000 1.037 24 T CA 1.068 63.138 62.100 -0.050 0.000 1.143 24 T CB -0.365 68.504 68.868 0.002 0.000 0.866 24 T HN 0.351 nan 8.240 nan 0.000 0.431 25 A N 1.487 124.301 122.820 -0.010 0.000 1.892 25 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 25 A C 2.071 179.646 177.584 -0.015 0.000 1.188 25 A CA 1.881 53.913 52.037 -0.008 0.000 0.631 25 A CB -1.427 17.582 19.000 0.015 0.000 0.822 25 A HN 0.515 nan 8.150 nan 0.000 0.447 26 F N 0.789 120.651 119.950 -0.148 0.000 2.192 26 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 26 F C 1.783 177.419 175.800 -0.273 0.000 1.079 26 F CA 1.732 59.618 58.000 -0.190 0.000 1.303 26 F CB -0.222 38.636 39.000 -0.237 0.000 1.024 26 F HN 0.224 nan 8.300 nan 0.000 0.494 27 I N -0.125 120.237 120.570 -0.346 0.000 2.928 27 I HA -0.214 3.956 4.170 -0.000 0.000 0.266 27 I C 1.869 177.844 176.117 -0.236 0.000 1.234 27 I CA 0.427 61.515 61.300 -0.354 0.000 1.483 27 I CB -0.616 37.251 38.000 -0.223 0.000 1.097 27 I HN 0.165 nan 8.210 nan 0.000 0.455 28 N N 1.303 119.894 118.700 -0.182 0.000 2.135 28 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 28 N C 1.795 177.215 175.510 -0.151 0.000 1.027 28 N CA 1.030 54.004 53.050 -0.125 0.000 0.849 28 N CB -0.051 38.386 38.487 -0.085 0.000 1.002 28 N HN 0.241 nan 8.380 nan 0.000 0.425 29 K N 1.376 121.657 120.400 -0.198 0.000 2.057 29 K HA 0.034 4.354 4.320 -0.000 0.000 0.206 29 K C 1.972 178.429 176.600 -0.239 0.000 1.050 29 K CA 0.479 56.649 56.287 -0.195 0.000 0.935 29 K CB -0.586 31.797 32.500 -0.194 0.000 0.715 29 K HN 0.196 nan 8.250 nan 0.000 0.439 30 I N 1.098 121.439 120.570 -0.382 0.000 2.454 30 I HA -0.112 4.058 4.170 -0.000 0.000 0.254 30 I C 1.489 177.498 176.117 -0.180 0.000 1.156 30 I CA 0.418 61.519 61.300 -0.332 0.000 1.433 30 I CB -0.949 36.787 38.000 -0.440 0.000 1.082 30 I HN 0.232 nan 8.210 nan 0.000 0.432 31 M N 2.417 121.923 119.600 -0.157 0.000 2.219 31 M HA 0.137 4.617 4.480 -0.000 0.000 0.353 31 M C -0.293 175.966 176.300 -0.069 0.000 1.304 31 M CA 0.529 55.773 55.300 -0.092 0.000 1.115 31 M CB 0.421 32.974 32.600 -0.079 0.000 1.664 31 M HN 0.043 nan 8.290 nan 0.000 0.459 32 R N 4.138 124.609 120.500 -0.047 0.000 2.513 32 R HA 0.273 4.613 4.340 -0.000 0.000 0.301 32 R C -1.018 175.267 176.300 -0.024 0.000 0.968 32 R CA -0.705 55.374 56.100 -0.035 0.000 0.872 32 R CB 1.225 31.507 30.300 -0.030 0.000 1.177 32 R HN 0.857 nan 8.270 nan 0.000 0.444 33 D N 1.666 122.054 120.400 -0.020 0.000 2.775 33 D HA -0.147 4.493 4.640 -0.000 0.000 0.235 33 D C 0.692 176.984 176.300 -0.014 0.000 1.120 33 D CA 1.538 55.530 54.000 -0.015 0.000 0.708 33 D CB -0.927 39.867 40.800 -0.011 0.000 1.084 33 D HN 1.124 nan 8.370 nan 0.000 0.434 34 G N 0.320 109.110 108.800 -0.017 0.000 2.203 34 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.263 34 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.263 34 G C 0.340 175.233 174.900 -0.011 0.000 1.012 34 G CA 0.768 45.859 45.100 -0.015 0.000 0.749 34 G HN 0.480 nan 8.290 nan 0.000 0.512 35 K N 0.231 120.623 120.400 -0.013 0.000 2.518 35 K HA 0.232 4.552 4.320 -0.000 0.000 0.244 35 K C 1.546 178.143 176.600 -0.005 0.000 1.232 35 K CA -0.598 55.685 56.287 -0.007 0.000 1.189 35 K CB 0.430 32.926 32.500 -0.006 0.000 1.737 35 K HN -0.028 nan 8.250 nan 0.000 0.333 36 K N 1.241 121.640 120.400 -0.002 0.000 2.286 36 K HA -0.193 4.127 4.320 -0.000 0.000 0.203 36 K C 1.465 178.081 176.600 0.027 0.000 1.045 36 K CA 0.993 57.283 56.287 0.006 0.000 0.935 36 K CB -0.011 32.495 32.500 0.011 0.000 0.737 36 K HN 0.458 nan 8.250 nan 0.000 0.460 37 N N 1.527 120.243 118.700 0.026 0.000 2.014 37 N HA -0.195 4.545 4.740 -0.000 0.000 0.194 37 N C 1.771 177.310 175.510 0.048 0.000 1.083 37 N CA 1.352 54.424 53.050 0.037 0.000 0.870 37 N CB -0.557 37.944 38.487 0.024 0.000 1.061 37 N HN 0.061 nan 8.380 nan 0.000 0.427 38 L N 1.260 122.502 121.223 0.032 0.000 2.197 38 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 38 L C 2.129 179.020 176.870 0.036 0.000 1.095 38 L CA 1.880 56.739 54.840 0.033 0.000 0.764 38 L CB -1.174 40.894 42.059 0.015 0.000 0.897 38 L HN 0.356 nan 8.230 nan 0.000 0.436 39 A N -0.209 122.623 122.820 0.020 0.000 1.830 39 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 39 A C 2.484 180.096 177.584 0.046 0.000 1.218 39 A CA 2.273 54.306 52.037 -0.006 0.000 0.628 39 A CB -1.587 17.392 19.000 -0.035 0.000 0.860 39 A HN 0.564 nan 8.150 nan 0.000 0.454 40 A N -0.288 122.589 122.820 0.094 0.000 1.896 40 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 40 A C 2.255 180.048 177.584 0.348 0.000 1.206 40 A CA 2.922 55.097 52.037 0.231 0.000 0.647 40 A CB -0.905 18.308 19.000 0.355 0.000 0.828 40 A HN 0.689 nan 8.150 nan 0.000 0.455 41 R N -0.068 120.608 120.500 0.293 0.000 2.222 41 R HA -0.256 4.084 4.340 -0.000 0.000 0.235 41 R C 2.021 178.467 176.300 0.243 0.000 1.112 41 R CA 2.729 58.989 56.100 0.266 0.000 0.897 41 R CB -0.852 29.527 30.300 0.132 0.000 0.882 41 R HN 0.546 nan 8.270 nan 0.000 0.429 42 I N 0.264 120.919 120.570 0.141 0.000 2.236 42 I HA -0.302 3.868 4.170 -0.000 0.000 0.249 42 I C 2.509 178.694 176.117 0.114 0.000 1.102 42 I CA 1.550 62.910 61.300 0.100 0.000 1.365 42 I CB -0.559 37.476 38.000 0.058 0.000 1.051 42 I HN 0.295 nan 8.210 nan 0.000 0.420 43 F N 1.460 121.364 119.950 -0.076 0.000 2.161 43 F HA -0.270 4.257 4.527 0.000 0.000 0.300 43 F C 2.137 177.792 175.800 -0.241 0.000 1.089 43 F CA 1.525 59.414 58.000 -0.184 0.000 1.282 43 F CB -0.646 38.133 39.000 -0.369 0.000 1.010 43 F HN 0.046 nan 8.300 nan 0.000 0.485 44 Y N -0.014 120.159 120.300 -0.212 0.000 2.314 44 Y HA -0.045 4.505 4.550 0.000 0.000 0.294 44 Y C 2.249 178.059 175.900 -0.150 0.000 1.119 44 Y CA 0.791 58.716 58.100 -0.290 0.000 1.179 44 Y CB -0.824 37.568 38.460 -0.112 0.000 1.025 44 Y HN -0.045 nan 8.280 nan 0.000 0.541 45 D N 0.452 120.906 120.400 0.091 0.000 2.228 45 D HA -0.201 4.439 4.640 -0.000 0.000 0.203 45 D C 2.114 178.421 176.300 0.013 0.000 0.988 45 D CA 1.397 55.428 54.000 0.053 0.000 0.864 45 D CB -0.361 40.472 40.800 0.054 0.000 0.928 45 D HN 0.395 nan 8.370 nan 0.000 0.469 46 A N 0.204 123.012 122.820 -0.020 0.000 1.874 46 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 46 A C 2.453 180.003 177.584 -0.057 0.000 1.189 46 A CA 1.033 53.059 52.037 -0.019 0.000 0.615 46 A CB -0.878 18.137 19.000 0.025 0.000 0.830 46 A HN 0.362 nan 8.150 nan 0.000 0.443 47 C N -0.064 119.129 119.300 -0.179 0.000 2.403 47 C HA -0.141 4.319 4.460 -0.000 0.000 0.279 47 C C 2.668 177.636 174.990 -0.037 0.000 1.269 47 C CA 1.344 60.261 59.018 -0.169 0.000 1.774 47 C CB -1.207 26.365 27.740 -0.279 0.000 1.993 47 C HN 0.593 nan 8.230 nan 0.000 0.496 48 K N 0.750 121.145 120.400 -0.007 0.000 1.991 48 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 48 K C 1.842 178.457 176.600 0.025 0.000 1.049 48 K CA 1.267 57.567 56.287 0.020 0.000 0.932 48 K CB -0.286 32.230 32.500 0.026 0.000 0.717 48 K HN 0.370 nan 8.250 nan 0.000 0.441 49 I N 1.713 122.302 120.570 0.031 0.000 2.315 49 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 49 I C 2.304 178.456 176.117 0.060 0.000 1.125 49 I CA 1.212 62.546 61.300 0.055 0.000 1.392 49 I CB -1.103 36.944 38.000 0.077 0.000 1.065 49 I HN 0.170 nan 8.210 nan 0.000 0.424 50 I N 0.815 121.411 120.570 0.043 0.000 2.058 50 I HA -0.297 3.873 4.170 -0.000 0.000 0.235 50 I C 2.712 178.849 176.117 0.033 0.000 1.053 50 I CA 1.562 62.885 61.300 0.038 0.000 1.313 50 I CB -1.298 36.711 38.000 0.015 0.000 1.039 50 I HN 0.324 nan 8.210 nan 0.000 0.396 51 Q N 0.703 120.521 119.800 0.030 0.000 2.047 51 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 51 Q C 1.895 177.911 176.000 0.026 0.000 1.005 51 Q CA 1.551 57.372 55.803 0.029 0.000 0.866 51 Q CB -0.708 28.047 28.738 0.029 0.000 0.938 51 Q HN 0.500 nan 8.270 nan 0.000 0.414 52 E N 0.674 120.891 120.200 0.029 0.000 2.351 52 E HA -0.262 4.088 4.350 -0.000 0.000 0.249 52 E C 1.849 178.463 176.600 0.022 0.000 1.062 52 E CA 2.077 58.493 56.400 0.028 0.000 1.066 52 E CB -0.388 29.335 29.700 0.039 0.000 0.955 52 E HN 0.467 nan 8.360 nan 0.000 0.504 53 K N -0.556 119.857 120.400 0.022 0.000 2.214 53 K HA 0.095 4.415 4.320 -0.000 0.000 0.201 53 K C 0.802 177.409 176.600 0.011 0.000 1.049 53 K CA 0.367 56.661 56.287 0.012 0.000 0.978 53 K CB 0.188 32.690 32.500 0.003 0.000 0.842 53 K HN -0.036 nan 8.250 nan 0.000 0.474 54 T N 1.895 116.458 114.554 0.016 0.000 2.775 54 T HA 0.074 4.424 4.350 -0.000 0.000 0.281 54 T C 0.782 175.493 174.700 0.019 0.000 0.908 54 T CA -0.148 61.961 62.100 0.016 0.000 1.123 54 T CB 0.789 69.669 68.868 0.021 0.000 0.879 54 T HN 0.328 nan 8.240 nan 0.000 0.547 55 G N 3.715 112.525 108.800 0.016 0.000 3.295 55 G HA2 0.071 4.031 3.960 -0.000 0.000 0.231 55 G HA3 0.071 4.031 3.960 -0.000 0.000 0.231 55 G C 0.423 175.336 174.900 0.021 0.000 1.277 55 G CA -0.294 44.817 45.100 0.018 0.000 1.013 55 G HN 0.485 nan 8.290 nan 0.000 0.509 56 Q N 0.046 119.861 119.800 0.024 0.000 2.297 56 Q HA 0.380 4.720 4.340 -0.000 0.000 0.268 56 Q C -0.757 175.267 176.000 0.040 0.000 1.045 56 Q CA -0.987 54.834 55.803 0.029 0.000 0.861 56 Q CB 1.305 30.058 28.738 0.025 0.000 1.344 56 Q HN 0.097 nan 8.270 nan 0.000 0.452 57 E N 3.333 123.563 120.200 0.049 0.000 2.406 57 E HA 0.026 4.376 4.350 -0.000 0.000 0.258 57 E C -1.712 174.927 176.600 0.065 0.000 1.043 57 E CA -1.059 55.385 56.400 0.073 0.000 0.929 57 E CB 0.267 30.018 29.700 0.086 0.000 0.969 57 E HN 0.215 nan 8.360 nan 0.000 0.462 58 P HA -0.083 nan 4.420 nan 0.000 0.285 58 P C -0.052 177.190 177.300 -0.098 0.000 1.521 58 P CA 0.349 63.442 63.100 -0.011 0.000 0.792 58 P CB 0.251 31.935 31.700 -0.026 0.000 1.613 59 L N -0.904 120.321 121.223 0.004 0.000 2.806 59 L HA 0.357 4.697 4.340 -0.000 0.000 0.242 59 L C 1.928 178.863 176.870 0.108 0.000 1.068 59 L CA 1.331 56.169 54.840 -0.004 0.000 0.923 59 L CB -0.071 42.069 42.059 0.135 0.000 1.364 59 L HN -0.292 nan 8.230 nan 0.000 0.511 60 K N -0.838 119.614 120.400 0.087 0.000 2.284 60 K HA 0.197 4.516 4.320 -0.000 0.000 0.198 60 K C 1.553 178.180 176.600 0.044 0.000 1.048 60 K CA 1.096 57.421 56.287 0.065 0.000 0.987 60 K CB -0.028 32.501 32.500 0.049 0.000 0.800 60 K HN 0.114 nan 8.250 nan 0.000 0.486 61 V N 1.396 121.343 119.914 0.054 0.000 3.078 61 V HA -0.109 4.011 4.120 -0.000 0.000 0.265 61 V C 1.618 177.745 176.094 0.054 0.000 1.122 61 V CA 1.362 63.685 62.300 0.039 0.000 1.141 61 V CB -0.614 31.233 31.823 0.041 0.000 0.735 61 V HN 0.308 nan 8.190 nan 0.000 0.498 62 F N 1.235 121.132 119.950 -0.089 0.000 2.343 62 F HA 0.131 4.658 4.527 0.000 0.000 0.286 62 F C 2.220 177.940 175.800 -0.133 0.000 1.057 62 F CA 1.463 59.379 58.000 -0.139 0.000 1.365 62 F CB -0.121 38.791 39.000 -0.147 0.000 1.114 62 F HN -0.028 nan 8.300 nan 0.000 0.545 63 K N 0.743 121.057 120.400 -0.143 0.000 2.057 63 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 63 K C 2.157 178.628 176.600 -0.216 0.000 1.049 63 K CA 1.917 58.075 56.287 -0.214 0.000 0.931 63 K CB -0.559 31.922 32.500 -0.032 0.000 0.714 63 K HN 0.313 nan 8.250 nan 0.000 0.440 64 Q N 0.191 119.912 119.800 -0.131 0.000 1.993 64 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 64 Q C 1.861 177.782 176.000 -0.131 0.000 0.984 64 Q CA 2.265 58.008 55.803 -0.100 0.000 0.837 64 Q CB -0.857 27.851 28.738 -0.051 0.000 0.902 64 Q HN 0.326 nan 8.270 nan 0.000 0.423 65 A N -0.129 122.600 122.820 -0.151 0.000 1.863 65 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 65 A C 2.289 179.761 177.584 -0.187 0.000 1.233 65 A CA 2.544 54.494 52.037 -0.145 0.000 0.655 65 A CB -1.456 17.452 19.000 -0.154 0.000 0.839 65 A HN 0.313 nan 8.150 nan 0.000 0.454 66 V N 0.067 119.774 119.914 -0.344 0.000 2.363 66 V HA -0.332 3.788 4.120 -0.000 0.000 0.254 66 V C 2.582 178.559 176.094 -0.196 0.000 1.074 66 V CA 2.740 64.840 62.300 -0.333 0.000 1.069 66 V CB -0.950 30.548 31.823 -0.543 0.000 0.659 66 V HN 0.732 nan 8.190 nan 0.000 0.455 67 E N 0.653 120.751 120.200 -0.170 0.000 2.072 67 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 67 E C 1.999 178.563 176.600 -0.059 0.000 0.985 67 E CA 1.250 57.589 56.400 -0.103 0.000 0.801 67 E CB -0.310 29.337 29.700 -0.088 0.000 0.750 67 E HN 0.622 nan 8.360 nan 0.000 0.452 68 N N -0.439 118.230 118.700 -0.051 0.000 2.453 68 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 68 N C -0.080 175.439 175.510 0.015 0.000 1.041 68 N CA 0.631 53.672 53.050 -0.017 0.000 0.900 68 N CB 0.519 38.996 38.487 -0.016 0.000 0.961 68 N HN 0.029 nan 8.380 nan 0.000 0.443 69 V N 1.422 121.345 119.914 0.016 0.000 2.776 69 V HA 0.210 4.330 4.120 -0.000 0.000 0.332 69 V C -0.028 176.120 176.094 0.091 0.000 1.201 69 V CA -0.207 62.151 62.300 0.097 0.000 1.401 69 V CB -0.177 31.721 31.823 0.125 0.000 1.552 69 V HN -0.027 nan 8.190 nan 0.000 0.605 70 K N 3.417 123.854 120.400 0.062 0.000 2.483 70 K HA 0.392 4.712 4.320 -0.000 0.000 0.256 70 K C -2.746 173.901 176.600 0.078 0.000 0.961 70 K CA -1.859 54.444 56.287 0.026 0.000 0.873 70 K CB 2.553 35.036 32.500 -0.027 0.000 1.107 70 K HN 0.086 nan 8.250 nan 0.000 0.432 71 P HA 0.025 nan 4.420 nan 0.000 0.263 71 P C 0.116 177.460 177.300 0.073 0.000 1.247 71 P CA 0.007 63.200 63.100 0.155 0.000 0.876 71 P CB 1.014 32.872 31.700 0.263 0.000 0.928 72 R N 4.004 124.538 120.500 0.057 0.000 2.094 72 R HA 0.007 4.347 4.340 -0.000 0.000 0.239 72 R C 1.004 177.325 176.300 0.034 0.000 1.137 72 R CA 1.747 57.867 56.100 0.033 0.000 0.943 72 R CB -0.133 30.184 30.300 0.029 0.000 0.850 72 R HN 0.464 nan 8.270 nan 0.000 0.433 73 M N 0.123 119.751 119.600 0.047 0.000 2.386 73 M HA 0.250 4.730 4.480 -0.000 0.000 0.293 73 M C -1.140 175.199 176.300 0.065 0.000 1.120 73 M CA -0.726 54.603 55.300 0.048 0.000 0.909 73 M CB 2.803 35.429 32.600 0.043 0.000 1.661 73 M HN 0.132 nan 8.290 nan 0.000 0.452 74 E N 1.447 121.687 120.200 0.067 0.000 2.339 74 E HA 0.736 5.086 4.350 -0.000 0.000 0.262 74 E C -1.097 175.549 176.600 0.077 0.000 0.934 74 E CA -1.085 55.364 56.400 0.082 0.000 0.802 74 E CB 2.150 31.910 29.700 0.100 0.000 1.275 74 E HN 0.469 nan 8.360 nan 0.000 0.427 75 V N -0.569 119.393 119.914 0.080 0.000 2.313 75 V HA 0.581 4.701 4.120 -0.000 0.000 0.278 75 V C -0.548 175.603 176.094 0.096 0.000 1.017 75 V CA -0.861 61.491 62.300 0.086 0.000 0.823 75 V CB 0.408 32.272 31.823 0.068 0.000 1.010 75 V HN 0.589 nan 8.190 nan 0.000 0.443 76 R N 3.219 123.796 120.500 0.128 0.000 2.445 76 R HA 0.609 4.949 4.340 -0.000 0.000 0.308 76 R C 0.466 176.891 176.300 0.209 0.000 0.961 76 R CA -0.421 55.775 56.100 0.160 0.000 0.862 76 R CB 1.983 32.379 30.300 0.160 0.000 1.144 76 R HN 0.839 nan 8.270 nan 0.000 0.447 77 S N 1.643 117.436 115.700 0.155 0.000 2.737 77 S HA 0.002 4.472 4.470 -0.000 0.000 0.249 77 S C 0.174 174.834 174.600 0.099 0.000 1.415 77 S CA 0.304 58.565 58.200 0.102 0.000 0.967 77 S CB 0.201 63.437 63.200 0.060 0.000 0.937 77 S HN 0.568 nan 8.310 nan 0.000 0.574 78 R N 0.705 121.173 120.500 -0.054 0.000 3.283 78 R HA 0.100 4.440 4.340 -0.000 0.000 0.306 78 R C -1.226 174.891 176.300 -0.305 0.000 0.914 78 R CA -0.018 55.922 56.100 -0.267 0.000 0.987 78 R CB 0.028 30.125 30.300 -0.339 0.000 1.407 78 R HN 0.633 nan 8.270 nan 0.000 0.382 79 R N 3.263 123.584 120.500 -0.299 0.000 2.484 79 R HA 0.345 4.685 4.340 -0.000 0.000 0.293 79 R C -0.316 175.757 176.300 -0.379 0.000 1.023 79 R CA 0.071 55.994 56.100 -0.295 0.000 1.037 79 R CB 0.477 30.645 30.300 -0.220 0.000 0.951 79 R HN 0.374 nan 8.270 nan 0.000 0.418 80 V N 3.328 122.978 119.914 -0.439 0.000 3.488 80 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 80 V C 1.627 177.533 176.094 -0.314 0.000 1.163 80 V CA -0.162 61.866 62.300 -0.454 0.000 0.971 80 V CB 1.182 32.639 31.823 -0.609 0.000 1.245 80 V HN 0.974 nan 8.190 nan 0.000 0.456 81 G N -1.260 107.392 108.800 -0.247 0.000 2.740 81 G HA2 0.350 4.310 3.960 -0.000 0.000 0.208 81 G HA3 0.350 4.310 3.960 -0.000 0.000 0.208 81 G C 0.499 175.316 174.900 -0.139 0.000 1.148 81 G CA 1.063 46.069 45.100 -0.156 0.000 0.795 81 G HN 1.164 nan 8.290 nan 0.000 0.526 82 G N -0.977 107.707 108.800 -0.195 0.000 3.206 82 G HA2 0.561 4.521 3.960 -0.000 0.000 0.146 82 G HA3 0.561 4.521 3.960 -0.000 0.000 0.146 82 G C 0.111 174.887 174.900 -0.206 0.000 1.214 82 G CA 0.235 45.242 45.100 -0.155 0.000 1.297 82 G HN 0.654 nan 8.290 nan 0.000 0.659 83 A N -0.232 122.473 122.820 -0.192 0.000 2.455 83 A HA 0.493 4.813 4.320 -0.000 0.000 0.244 83 A C 0.078 177.453 177.584 -0.349 0.000 1.099 83 A CA 0.369 52.300 52.037 -0.176 0.000 0.786 83 A CB -0.319 18.657 19.000 -0.040 0.000 1.051 83 A HN 0.527 nan 8.150 nan 0.000 0.508 84 N N -0.494 118.083 118.700 -0.205 0.000 2.479 84 N HA 0.506 5.246 4.740 -0.000 0.000 0.285 84 N C -1.259 174.231 175.510 -0.034 0.000 1.075 84 N CA 0.233 53.159 53.050 -0.208 0.000 0.967 84 N CB 0.744 39.166 38.487 -0.108 0.000 1.137 84 N HN 0.586 nan 8.380 nan 0.000 0.472 85 Y N 0.121 120.325 120.300 -0.160 0.000 2.429 85 Y HA 0.269 4.819 4.550 -0.000 0.000 0.342 85 Y C 0.013 175.786 175.900 -0.212 0.000 1.004 85 Y CA -1.240 56.696 58.100 -0.272 0.000 1.075 85 Y CB 1.709 39.981 38.460 -0.313 0.000 1.214 85 Y HN 0.346 nan 8.280 nan 0.000 0.455 86 Q N 1.902 121.657 119.800 -0.074 0.000 2.465 86 Q HA 0.427 4.767 4.340 -0.000 0.000 0.237 86 Q C -1.119 174.887 176.000 0.011 0.000 1.051 86 Q CA -0.645 55.154 55.803 -0.005 0.000 0.874 86 Q CB 0.994 29.733 28.738 0.002 0.000 1.207 86 Q HN 0.369 nan 8.270 nan 0.000 0.508 87 V N 4.173 124.156 119.914 0.116 0.000 2.740 87 V HA 0.222 4.342 4.120 -0.000 0.000 0.303 87 V C -1.763 174.437 176.094 0.176 0.000 1.054 87 V CA -1.276 61.139 62.300 0.192 0.000 1.106 87 V CB 0.498 32.509 31.823 0.313 0.000 0.957 87 V HN 0.739 nan 8.190 nan 0.000 0.486 88 P HA 0.504 nan 4.420 nan 0.000 0.297 88 P C -1.015 176.353 177.300 0.113 0.000 1.319 88 P CA -0.370 62.803 63.100 0.122 0.000 0.810 88 P CB 1.391 33.158 31.700 0.111 0.000 0.947 89 M N 1.199 120.849 119.600 0.084 0.000 2.704 89 M HA 0.371 4.851 4.480 -0.000 0.000 0.284 89 M C 0.004 176.322 176.300 0.030 0.000 1.275 89 M CA -0.914 54.418 55.300 0.053 0.000 0.811 89 M CB 2.547 35.160 32.600 0.021 0.000 1.741 89 M HN 0.211 nan 8.290 nan 0.000 0.458 90 E N 0.933 121.140 120.200 0.012 0.000 2.331 90 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 90 E C -1.106 175.487 176.600 -0.012 0.000 1.036 90 E CA -0.577 55.826 56.400 0.005 0.000 0.864 90 E CB 1.161 30.862 29.700 0.001 0.000 1.035 90 E HN 0.239 nan 8.360 nan 0.000 0.408 91 V N 2.573 122.484 119.914 -0.005 0.000 2.498 91 V HA 0.048 4.168 4.120 -0.000 0.000 0.279 91 V C 0.583 176.657 176.094 -0.033 0.000 1.048 91 V CA -0.488 61.801 62.300 -0.019 0.000 0.967 91 V CB 1.402 33.222 31.823 -0.004 0.000 0.988 91 V HN 0.701 nan 8.190 nan 0.000 0.473 92 S N 6.951 122.622 115.700 -0.048 0.000 2.558 92 S HA 0.067 4.537 4.470 -0.000 0.000 0.287 92 S C -0.617 173.954 174.600 -0.048 0.000 1.321 92 S CA -0.516 57.654 58.200 -0.050 0.000 1.048 92 S CB 0.735 63.900 63.200 -0.059 0.000 0.844 92 S HN 0.739 nan 8.310 nan 0.000 0.512 93 P HA -0.155 nan 4.420 nan 0.000 0.215 93 P C 0.968 178.235 177.300 -0.055 0.000 1.157 93 P CA 1.418 64.492 63.100 -0.043 0.000 0.874 93 P CB 0.049 31.729 31.700 -0.034 0.000 0.790 94 R N -0.916 119.552 120.500 -0.054 0.000 2.299 94 R HA 0.073 4.413 4.340 -0.000 0.000 0.197 94 R C 2.664 178.918 176.300 -0.078 0.000 0.971 94 R CA 0.234 56.297 56.100 -0.060 0.000 1.030 94 R CB -0.225 30.046 30.300 -0.049 0.000 0.932 94 R HN 0.112 nan 8.270 nan 0.000 0.477 95 R N 0.526 120.978 120.500 -0.080 0.000 2.100 95 R HA -0.048 4.292 4.340 -0.000 0.000 0.220 95 R C 1.762 177.983 176.300 -0.132 0.000 1.091 95 R CA 0.997 57.039 56.100 -0.096 0.000 0.986 95 R CB 0.219 30.473 30.300 -0.077 0.000 0.888 95 R HN 0.220 nan 8.270 nan 0.000 0.444 96 Q N 0.035 119.768 119.800 -0.112 0.000 2.124 96 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 96 Q C 2.068 177.959 176.000 -0.182 0.000 0.977 96 Q CA 1.733 57.458 55.803 -0.131 0.000 0.850 96 Q CB -0.039 28.651 28.738 -0.080 0.000 0.901 96 Q HN 0.428 nan 8.270 nan 0.000 0.429 97 Q N 0.507 120.219 119.800 -0.146 0.000 1.965 97 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 97 Q C 2.248 178.136 176.000 -0.186 0.000 0.981 97 Q CA 2.000 57.714 55.803 -0.149 0.000 0.834 97 Q CB -0.053 28.624 28.738 -0.102 0.000 0.900 97 Q HN 0.422 nan 8.270 nan 0.000 0.426 98 S N 1.104 116.705 115.700 -0.165 0.000 2.393 98 S HA -0.274 4.196 4.470 -0.000 0.000 0.235 98 S C 2.012 176.436 174.600 -0.293 0.000 1.061 98 S CA 1.906 60.000 58.200 -0.176 0.000 1.129 98 S CB -1.120 61.994 63.200 -0.143 0.000 1.011 98 S HN 0.438 nan 8.310 nan 0.000 0.436 99 L N 1.978 122.939 121.223 -0.437 0.000 1.976 99 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 99 L C 3.244 179.489 176.870 -1.040 0.000 1.071 99 L CA 1.230 55.542 54.840 -0.879 0.000 0.746 99 L CB -1.172 40.257 42.059 -1.050 0.000 0.890 99 L HN 0.477 nan 8.230 nan 0.000 0.432 100 A N 0.213 122.607 122.820 -0.710 0.000 1.954 100 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 100 A C 2.229 179.676 177.584 -0.228 0.000 1.199 100 A CA 2.113 53.919 52.037 -0.384 0.000 0.657 100 A CB -0.930 17.934 19.000 -0.227 0.000 0.823 100 A HN 0.394 nan 8.150 nan 0.000 0.463 101 L N -1.909 119.188 121.223 -0.210 0.000 1.993 101 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 101 L C 2.703 179.571 176.870 -0.003 0.000 1.074 101 L CA 1.599 56.423 54.840 -0.026 0.000 0.746 101 L CB -0.662 41.407 42.059 0.017 0.000 0.896 101 L HN 0.446 nan 8.230 nan 0.000 0.435 102 R N -0.167 120.255 120.500 -0.130 0.000 2.162 102 R HA -0.266 4.074 4.340 -0.000 0.000 0.245 102 R C 2.273 178.626 176.300 0.088 0.000 1.129 102 R CA 2.677 58.732 56.100 -0.074 0.000 0.940 102 R CB -0.450 29.752 30.300 -0.163 0.000 0.875 102 R HN 0.359 nan 8.270 nan 0.000 0.437 103 W N 0.458 121.777 121.300 0.032 0.000 2.321 103 W HA -0.216 4.444 4.660 -0.000 0.000 0.306 103 W C 2.138 178.688 176.519 0.051 0.000 1.217 103 W CA 0.334 57.697 57.345 0.030 0.000 1.257 103 W CB -1.140 28.332 29.460 0.019 0.000 1.145 103 W HN 0.228 nan 8.180 nan 0.000 0.509 104 L N -0.051 121.340 121.223 0.280 0.000 2.013 104 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 104 L C 2.291 179.301 176.870 0.234 0.000 1.073 104 L CA 1.659 56.645 54.840 0.243 0.000 0.753 104 L CB -1.678 40.533 42.059 0.253 0.000 0.890 104 L HN -0.117 nan 8.230 nan 0.000 0.432 105 V N -0.390 119.643 119.914 0.199 0.000 2.255 105 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 105 V C 2.568 178.713 176.094 0.085 0.000 1.051 105 V CA 1.696 64.052 62.300 0.093 0.000 1.018 105 V CB -0.650 31.162 31.823 -0.019 0.000 0.641 105 V HN 0.515 nan 8.190 nan 0.000 0.445 106 Q N 0.014 119.879 119.800 0.108 0.000 2.046 106 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 106 Q C 2.428 178.483 176.000 0.091 0.000 0.975 106 Q CA 1.657 57.517 55.803 0.094 0.000 0.836 106 Q CB -0.479 28.332 28.738 0.123 0.000 0.896 106 Q HN 0.650 nan 8.270 nan 0.000 0.428 107 A N 1.117 124.009 122.820 0.120 0.000 2.024 107 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 107 A C 2.215 179.854 177.584 0.091 0.000 1.164 107 A CA 1.567 53.662 52.037 0.097 0.000 0.643 107 A CB -0.610 18.460 19.000 0.117 0.000 0.806 107 A HN 0.403 nan 8.150 nan 0.000 0.451 108 A N 0.445 123.327 122.820 0.104 0.000 1.854 108 A HA -0.136 4.184 4.320 -0.000 0.000 0.214 108 A C 1.870 179.490 177.584 0.060 0.000 1.192 108 A CA 1.378 53.472 52.037 0.096 0.000 0.611 108 A CB -0.546 18.525 19.000 0.119 0.000 0.832 108 A HN 0.560 nan 8.150 nan 0.000 0.442 109 N N 0.042 118.771 118.700 0.048 0.000 2.381 109 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 109 N C 1.533 177.060 175.510 0.029 0.000 1.025 109 N CA 1.015 54.082 53.050 0.029 0.000 0.888 109 N CB -0.264 38.235 38.487 0.021 0.000 0.965 109 N HN 0.645 nan 8.380 nan 0.000 0.438 110 Q N 0.274 120.097 119.800 0.038 0.000 2.472 110 Q HA 0.072 4.412 4.340 -0.000 0.000 0.208 110 Q C 0.332 176.352 176.000 0.033 0.000 0.958 110 Q CA 0.339 56.161 55.803 0.032 0.000 0.932 110 Q CB 0.284 29.041 28.738 0.032 0.000 1.007 110 Q HN 0.272 nan 8.270 nan 0.000 0.508 111 R N 1.476 122.001 120.500 0.041 0.000 2.582 111 R HA 0.062 4.402 4.340 -0.000 0.000 0.271 111 R C -1.670 174.651 176.300 0.036 0.000 1.078 111 R CA -1.310 54.818 56.100 0.047 0.000 1.127 111 R CB 0.256 30.595 30.300 0.064 0.000 1.038 111 R HN -0.029 nan 8.270 nan 0.000 0.500 112 P HA -0.017 nan 4.420 nan 0.000 0.253 112 P C -0.729 176.589 177.300 0.030 0.000 1.281 112 P CA 0.502 63.621 63.100 0.032 0.000 0.792 112 P CB 0.336 32.056 31.700 0.034 0.000 1.193 113 E N 0.596 120.810 120.200 0.025 0.000 2.376 113 E HA 0.155 4.505 4.350 -0.000 0.000 0.254 113 E C 1.115 177.710 176.600 -0.007 0.000 1.213 113 E CA -0.230 56.171 56.400 0.002 0.000 0.945 113 E CB 1.013 30.680 29.700 -0.054 0.000 1.057 113 E HN 0.173 nan 8.360 nan 0.000 0.479 114 R N -0.180 120.309 120.500 -0.017 0.000 2.215 114 R HA 0.179 4.519 4.340 -0.000 0.000 0.190 114 R C 0.490 176.780 176.300 -0.018 0.000 0.968 114 R CA -0.117 55.977 56.100 -0.011 0.000 1.122 114 R CB 0.307 30.606 30.300 -0.002 0.000 1.151 114 R HN 0.181 nan 8.270 nan 0.000 0.582 115 R N 1.685 122.168 120.500 -0.029 0.000 2.242 115 R HA 0.228 4.568 4.340 -0.000 0.000 0.334 115 R C 0.770 177.049 176.300 -0.035 0.000 1.071 115 R CA 0.046 56.130 56.100 -0.026 0.000 0.922 115 R CB 1.173 31.458 30.300 -0.025 0.000 1.023 115 R HN 0.251 nan 8.270 nan 0.000 0.458 116 A N 3.567 126.376 122.820 -0.018 0.000 2.054 116 A HA -0.299 4.021 4.320 -0.000 0.000 0.223 116 A C 2.081 179.662 177.584 -0.005 0.000 1.169 116 A CA 2.226 54.256 52.037 -0.011 0.000 0.655 116 A CB -0.305 18.692 19.000 -0.005 0.000 0.812 116 A HN 0.844 nan 8.150 nan 0.000 0.462 117 A N -0.694 122.122 122.820 -0.007 0.000 1.854 117 A HA 0.064 4.384 4.320 -0.000 0.000 0.214 117 A C 2.184 179.746 177.584 -0.036 0.000 1.192 117 A CA 1.554 53.594 52.037 0.005 0.000 0.611 117 A CB -1.002 18.004 19.000 0.010 0.000 0.832 117 A HN 0.475 nan 8.150 nan 0.000 0.442 118 V N 0.652 120.506 119.914 -0.100 0.000 2.324 118 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 118 V C 2.665 178.513 176.094 -0.411 0.000 1.060 118 V CA 2.390 64.528 62.300 -0.269 0.000 1.042 118 V CB -0.996 30.652 31.823 -0.292 0.000 0.650 118 V HN 0.498 nan 8.190 nan 0.000 0.450 119 R N -0.104 120.270 120.500 -0.211 0.000 2.075 119 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 119 R C 2.278 178.588 176.300 0.018 0.000 1.140 119 R CA 1.840 57.878 56.100 -0.104 0.000 0.928 119 R CB -0.609 29.674 30.300 -0.028 0.000 0.834 119 R HN 0.401 nan 8.270 nan 0.000 0.429 120 I N 1.153 121.765 120.570 0.071 0.000 2.623 120 I HA -0.284 3.886 4.170 -0.000 0.000 0.261 120 I C 2.407 178.647 176.117 0.205 0.000 1.204 120 I CA 0.962 62.379 61.300 0.195 0.000 1.444 120 I CB -0.412 37.732 38.000 0.241 0.000 1.094 120 I HN 0.270 nan 8.210 nan 0.000 0.451 121 A N 0.399 123.286 122.820 0.111 0.000 1.843 121 A HA -0.126 4.194 4.320 -0.000 0.000 0.213 121 A C 2.101 179.809 177.584 0.207 0.000 1.239 121 A CA 1.013 53.127 52.037 0.128 0.000 0.606 121 A CB -0.991 18.059 19.000 0.082 0.000 0.903 121 A HN 0.365 nan 8.150 nan 0.000 0.455 122 H N -0.946 118.163 119.070 0.064 0.000 2.289 122 H HA -0.219 4.337 4.556 -0.000 0.000 0.294 122 H C 2.255 177.618 175.328 0.058 0.000 1.095 122 H CA 1.531 57.610 56.048 0.052 0.000 1.256 122 H CB 0.028 29.817 29.762 0.045 0.000 1.359 122 H HN 0.567 nan 8.280 nan 0.000 0.487 123 E N 1.346 121.674 120.200 0.213 0.000 2.065 123 E HA -0.191 4.159 4.350 -0.000 0.000 0.201 123 E C 2.271 178.943 176.600 0.120 0.000 1.016 123 E CA 1.189 57.679 56.400 0.149 0.000 0.818 123 E CB -0.478 29.313 29.700 0.153 0.000 0.749 123 E HN 0.400 nan 8.360 nan 0.000 0.453 124 L N -0.442 120.859 121.223 0.131 0.000 2.127 124 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 124 L C 2.616 179.521 176.870 0.059 0.000 1.089 124 L CA 1.362 56.254 54.840 0.087 0.000 0.757 124 L CB -0.380 41.749 42.059 0.117 0.000 0.899 124 L HN 0.321 nan 8.230 nan 0.000 0.434 125 M N -0.471 119.174 119.600 0.075 0.000 2.066 125 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 125 M C 1.851 178.168 176.300 0.028 0.000 1.074 125 M CA 2.048 57.375 55.300 0.045 0.000 1.114 125 M CB -0.672 31.952 32.600 0.039 0.000 1.306 125 M HN 0.150 nan 8.290 nan 0.000 0.411 126 D N 0.950 121.371 120.400 0.035 0.000 2.106 126 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 126 D C 1.936 178.249 176.300 0.022 0.000 0.997 126 D CA 1.930 55.945 54.000 0.025 0.000 0.834 126 D CB -0.380 40.442 40.800 0.036 0.000 0.956 126 D HN 0.407 nan 8.370 nan 0.000 0.448 127 A N 0.526 123.364 122.820 0.030 0.000 1.986 127 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 127 A C 2.227 179.808 177.584 -0.006 0.000 1.171 127 A CA 2.247 54.295 52.037 0.019 0.000 0.640 127 A CB -0.817 18.196 19.000 0.021 0.000 0.811 127 A HN 0.274 nan 8.150 nan 0.000 0.451 128 A N -0.325 122.489 122.820 -0.010 0.000 1.930 128 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 128 A C 1.798 179.375 177.584 -0.012 0.000 1.176 128 A CA 1.228 53.252 52.037 -0.022 0.000 0.632 128 A CB -0.400 18.590 19.000 -0.017 0.000 0.819 128 A HN 0.611 nan 8.150 nan 0.000 0.445 129 E N -1.103 119.096 120.200 -0.003 0.000 2.409 129 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 129 E C 1.113 177.712 176.600 -0.002 0.000 1.024 129 E CA 0.362 56.761 56.400 -0.003 0.000 0.861 129 E CB -0.224 29.475 29.700 -0.001 0.000 0.788 129 E HN 0.773 nan 8.360 nan 0.000 0.521 130 G N 2.089 110.888 108.800 -0.001 0.000 2.132 130 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.228 130 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.228 130 G C -0.006 174.897 174.900 0.004 0.000 1.000 130 G CA 0.421 45.522 45.100 0.001 0.000 0.693 130 G HN 0.325 nan 8.290 nan 0.000 0.515 131 K N -1.189 119.215 120.400 0.007 0.000 2.897 131 K HA 0.612 4.932 4.320 -0.000 0.000 0.243 131 K C 0.303 176.911 176.600 0.013 0.000 1.189 131 K CA -0.423 55.868 56.287 0.007 0.000 1.032 131 K CB 1.085 33.586 32.500 0.002 0.000 1.302 131 K HN 0.811 nan 8.250 nan 0.000 0.568 132 G N 0.336 109.147 108.800 0.019 0.000 3.247 132 G HA2 0.547 4.507 3.960 -0.000 0.000 0.199 132 G HA3 0.547 4.507 3.960 -0.000 0.000 0.199 132 G C 0.253 175.168 174.900 0.025 0.000 1.172 132 G CA -0.144 44.974 45.100 0.029 0.000 0.844 132 G HN 0.325 nan 8.290 nan 0.000 0.619 133 G N -0.416 108.406 108.800 0.037 0.000 2.556 133 G HA2 0.330 4.290 3.960 -0.000 0.000 0.209 133 G HA3 0.330 4.290 3.960 -0.000 0.000 0.209 133 G C 1.747 176.656 174.900 0.015 0.000 1.159 133 G CA 1.646 46.760 45.100 0.023 0.000 0.828 133 G HN 1.012 nan 8.290 nan 0.000 0.553 134 A N 0.320 123.178 122.820 0.064 0.000 2.119 134 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 134 A C 2.412 180.046 177.584 0.084 0.000 1.152 134 A CA 1.229 53.330 52.037 0.108 0.000 0.708 134 A CB -0.223 18.920 19.000 0.238 0.000 0.805 134 A HN 0.210 nan 8.150 nan 0.000 0.460 135 V N 0.586 120.533 119.914 0.055 0.000 2.323 135 V HA -0.211 3.909 4.120 -0.000 0.000 0.244 135 V C 2.411 178.498 176.094 -0.010 0.000 1.041 135 V CA 1.918 64.242 62.300 0.040 0.000 1.025 135 V CB -0.595 31.245 31.823 0.028 0.000 0.656 135 V HN 0.407 nan 8.190 nan 0.000 0.451 136 K N 0.325 120.705 120.400 -0.033 0.000 2.074 136 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 136 K C 2.100 178.626 176.600 -0.124 0.000 1.048 136 K CA 1.247 57.497 56.287 -0.061 0.000 0.926 136 K CB -0.593 31.873 32.500 -0.057 0.000 0.713 136 K HN 0.254 nan 8.250 nan 0.000 0.444 137 K N 1.595 121.876 120.400 -0.199 0.000 2.044 137 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 137 K C 2.033 178.368 176.600 -0.441 0.000 1.049 137 K CA 1.281 57.313 56.287 -0.425 0.000 0.927 137 K CB -0.110 31.966 32.500 -0.707 0.000 0.713 137 K HN 0.051 nan 8.250 nan 0.000 0.443 138 K N 1.416 121.680 120.400 -0.227 0.000 2.025 138 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 138 K C 1.772 178.359 176.600 -0.021 0.000 1.049 138 K CA 1.411 57.687 56.287 -0.019 0.000 0.933 138 K CB -0.019 32.594 32.500 0.187 0.000 0.714 138 K HN 0.234 nan 8.250 nan 0.000 0.438 139 E N 0.533 120.716 120.200 -0.028 0.000 2.118 139 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 139 E C 1.727 178.305 176.600 -0.038 0.000 0.992 139 E CA 1.615 58.003 56.400 -0.020 0.000 0.804 139 E CB -0.105 29.582 29.700 -0.022 0.000 0.741 139 E HN 0.396 nan 8.360 nan 0.000 0.458 140 D N 0.167 120.521 120.400 -0.078 0.000 2.110 140 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 140 D C 1.907 178.158 176.300 -0.081 0.000 0.975 140 D CA 0.717 54.665 54.000 -0.086 0.000 0.839 140 D CB 0.150 40.876 40.800 -0.123 0.000 0.996 140 D HN -0.074 nan 8.370 nan 0.000 0.464 141 V N 0.821 120.661 119.914 -0.124 0.000 2.688 141 V HA -0.179 3.941 4.120 -0.000 0.000 0.256 141 V C 2.019 178.115 176.094 0.002 0.000 1.084 141 V CA 1.643 63.900 62.300 -0.072 0.000 1.103 141 V CB -0.538 31.235 31.823 -0.082 0.000 0.688 141 V HN 0.284 nan 8.190 nan 0.000 0.480 142 E N -0.338 119.865 120.200 0.005 0.000 2.170 142 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 142 E C 2.445 179.054 176.600 0.015 0.000 0.981 142 E CA 0.303 56.718 56.400 0.025 0.000 0.830 142 E CB -0.091 29.625 29.700 0.028 0.000 0.775 142 E HN 0.540 nan 8.360 nan 0.000 0.470 143 R N 0.375 120.875 120.500 -0.000 0.000 2.105 143 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 143 R C 2.334 178.639 176.300 0.010 0.000 1.135 143 R CA 1.156 57.256 56.100 0.000 0.000 0.967 143 R CB -0.172 30.121 30.300 -0.012 0.000 0.861 143 R HN 0.176 nan 8.270 nan 0.000 0.442 144 M N 0.767 120.372 119.600 0.009 0.000 2.073 144 M HA -0.099 4.381 4.480 -0.000 0.000 0.258 144 M C 1.405 177.729 176.300 0.041 0.000 1.070 144 M CA 1.199 56.512 55.300 0.022 0.000 1.103 144 M CB -1.139 31.472 32.600 0.020 0.000 1.321 144 M HN 0.066 nan 8.290 nan 0.000 0.405 145 A N 0.280 123.126 122.820 0.044 0.000 2.429 145 A HA 0.213 4.533 4.320 -0.000 0.000 0.242 145 A C 1.101 178.712 177.584 0.046 0.000 1.088 145 A CA 0.228 52.298 52.037 0.056 0.000 0.784 145 A CB 0.290 19.322 19.000 0.054 0.000 1.038 145 A HN 0.613 nan 8.150 nan 0.000 0.501 146 E N -1.650 118.579 120.200 0.049 0.000 4.625 146 E HA -0.375 3.975 4.350 -0.000 0.000 0.165 146 E C 1.607 178.226 176.600 0.031 0.000 1.173 146 E CA 2.479 58.899 56.400 0.032 0.000 2.452 146 E CB -2.294 27.418 29.700 0.021 0.000 1.745 146 E HN 1.337 nan 8.360 nan 0.000 0.486 147 A N 1.077 123.919 122.820 0.036 0.000 1.948 147 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 147 A C 1.561 179.186 177.584 0.068 0.000 1.177 147 A CA 2.024 54.083 52.037 0.038 0.000 0.636 147 A CB -0.631 18.391 19.000 0.037 0.000 0.815 147 A HN 0.467 nan 8.150 nan 0.000 0.449 148 N N -1.566 117.202 118.700 0.112 0.000 2.321 148 N HA 0.147 4.887 4.740 -0.000 0.000 0.242 148 N C 1.193 176.818 175.510 0.190 0.000 1.141 148 N CA -0.204 52.991 53.050 0.242 0.000 0.864 148 N CB 0.269 38.913 38.487 0.262 0.000 1.100 148 N HN 0.439 nan 8.380 nan 0.000 0.510 149 R N 1.380 121.922 120.500 0.069 0.000 2.127 149 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 149 R C 2.099 178.393 176.300 -0.010 0.000 1.134 149 R CA 1.389 57.511 56.100 0.037 0.000 0.975 149 R CB -0.041 30.264 30.300 0.009 0.000 0.865 149 R HN 0.233 nan 8.270 nan 0.000 0.447 150 A N 0.281 123.028 122.820 -0.122 0.000 1.917 150 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 150 A C 1.176 178.636 177.584 -0.206 0.000 1.182 150 A CA 1.228 53.114 52.037 -0.250 0.000 0.633 150 A CB -0.751 17.963 19.000 -0.476 0.000 0.819 150 A HN 0.514 nan 8.150 nan 0.000 0.448 151 Y N 0.213 120.457 120.300 -0.094 0.000 2.544 151 Y HA 0.307 4.857 4.550 -0.000 0.000 0.356 151 Y C 2.036 177.824 175.900 -0.186 0.000 1.173 151 Y CA -0.103 57.829 58.100 -0.281 0.000 1.318 151 Y CB -0.933 37.415 38.460 -0.187 0.000 1.207 151 Y HN 0.342 nan 8.280 nan 0.000 0.490 152 A N 0.328 123.198 122.820 0.083 0.000 1.930 152 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 152 A C 1.861 179.519 177.584 0.123 0.000 1.175 152 A CA 1.299 53.403 52.037 0.112 0.000 0.627 152 A CB -0.808 18.249 19.000 0.096 0.000 0.815 152 A HN 0.698 nan 8.150 nan 0.000 0.443 153 H N -2.154 116.894 119.070 -0.036 0.000 2.571 153 H HA -0.016 4.540 4.556 -0.000 0.000 0.283 153 H C -0.360 175.142 175.328 0.291 0.000 1.075 153 H CA 0.351 56.425 56.048 0.044 0.000 1.191 153 H CB -1.127 28.614 29.762 -0.035 0.000 1.309 153 H HN 0.713 nan 8.280 nan 0.000 0.628 154 Y N 0.796 121.049 120.300 -0.079 0.000 2.617 154 Y HA 0.328 4.878 4.550 -0.000 0.000 0.328 154 Y C 0.280 176.268 175.900 0.147 0.000 0.946 154 Y CA -0.839 57.240 58.100 -0.035 0.000 1.241 154 Y CB 0.636 39.045 38.460 -0.085 0.000 1.226 154 Y HN -0.002 nan 8.280 nan 0.000 0.582 155 R N 2.548 123.241 120.500 0.321 0.000 2.202 155 R HA 0.148 4.488 4.340 -0.000 0.000 0.334 155 R C -0.795 175.720 176.300 0.359 0.000 1.036 155 R CA -0.302 55.987 56.100 0.316 0.000 0.878 155 R CB 0.800 31.214 30.300 0.190 0.000 1.067 155 R HN 0.374 nan 8.270 nan 0.000 0.457 156 W N 0.000 121.328 121.300 0.046 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.360 57.345 0.024 0.000 1.226 156 W CB 0.000 29.463 29.460 0.005 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535