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 1vov_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 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 R N 0.546 121.035 120.500 -0.018 0.000 3.246 3 R HA 0.233 4.573 4.340 -0.000 0.000 0.144 3 R C 1.621 177.910 176.300 -0.018 0.000 0.772 3 R CA 0.529 56.616 56.100 -0.021 0.000 1.364 3 R CB -0.258 30.029 30.300 -0.023 0.000 1.665 3 R HN 0.511 nan 8.270 nan 0.000 0.520 4 R N 0.813 121.304 120.500 -0.015 0.000 2.117 4 R HA -0.004 4.336 4.340 -0.000 0.000 0.243 4 R C 0.179 176.472 176.300 -0.012 0.000 1.143 4 R CA 1.452 57.544 56.100 -0.013 0.000 0.968 4 R CB -0.080 30.213 30.300 -0.011 0.000 0.863 4 R HN 0.030 nan 8.270 nan 0.000 0.444 5 R N -0.943 119.550 120.500 -0.011 0.000 2.771 5 R HA 0.296 4.636 4.340 -0.000 0.000 0.274 5 R C 0.113 176.407 176.300 -0.010 0.000 0.987 5 R CA -0.713 55.381 56.100 -0.010 0.000 0.908 5 R CB 1.660 31.956 30.300 -0.007 0.000 1.213 5 R HN -0.051 nan 8.270 nan 0.000 0.468 6 R N 1.218 121.713 120.500 -0.008 0.000 2.334 6 R HA 0.210 4.550 4.340 -0.000 0.000 0.212 6 R C 0.188 176.485 176.300 -0.005 0.000 0.897 6 R CA 0.972 57.067 56.100 -0.008 0.000 1.056 6 R CB 0.327 30.622 30.300 -0.008 0.000 1.046 6 R HN 0.831 nan 8.270 nan 0.000 0.513 7 A N 0.964 123.781 122.820 -0.004 0.000 6.226 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.254 7 A C -0.811 176.773 177.584 -0.000 0.000 2.160 7 A CA 0.963 52.998 52.037 -0.002 0.000 0.705 7 A CB -0.759 18.240 19.000 -0.002 0.000 1.036 7 A HN 0.481 nan 8.150 nan 0.000 0.366 8 E N -1.329 118.872 120.200 0.001 0.000 2.302 8 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 8 E C -0.879 175.723 176.600 0.004 0.000 0.897 8 E CA -0.736 55.666 56.400 0.003 0.000 0.809 8 E CB 1.827 31.529 29.700 0.003 0.000 1.270 8 E HN 0.741 nan 8.360 nan 0.000 0.410 9 V N 3.029 122.946 119.914 0.005 0.000 2.814 9 V HA -0.057 4.063 4.120 -0.000 0.000 0.307 9 V C 0.557 176.655 176.094 0.007 0.000 1.089 9 V CA 0.495 62.799 62.300 0.006 0.000 1.212 9 V CB -0.021 31.807 31.823 0.008 0.000 0.912 9 V HN 0.572 nan 8.190 nan 0.000 0.497 10 R N 3.381 123.885 120.500 0.007 0.000 2.221 10 R HA 0.371 4.711 4.340 -0.000 0.000 0.327 10 R C -0.493 175.812 176.300 0.009 0.000 1.033 10 R CA -0.721 55.384 56.100 0.007 0.000 0.887 10 R CB 0.607 30.910 30.300 0.006 0.000 1.057 10 R HN 0.606 nan 8.270 nan 0.000 0.455 11 Q N 2.538 122.344 119.800 0.010 0.000 2.244 11 Q HA 0.030 4.370 4.340 -0.000 0.000 0.278 11 Q C -0.443 175.563 176.000 0.010 0.000 1.093 11 Q CA 0.153 55.962 55.803 0.011 0.000 0.916 11 Q CB 0.229 28.975 28.738 0.012 0.000 1.159 11 Q HN 0.282 nan 8.270 nan 0.000 0.384 12 L N 2.746 123.976 121.223 0.011 0.000 2.506 12 L HA -0.080 4.260 4.340 -0.000 0.000 0.281 12 L C 0.621 177.495 176.870 0.008 0.000 1.228 12 L CA 0.675 55.521 54.840 0.009 0.000 0.850 12 L CB 0.254 42.319 42.059 0.011 0.000 1.110 12 L HN 0.501 nan 8.230 nan 0.000 0.496 13 Q N 5.027 124.830 119.800 0.005 0.000 2.276 13 Q HA 0.120 4.460 4.340 -0.000 0.000 0.267 13 Q C -1.867 174.135 176.000 0.003 0.000 1.135 13 Q CA -1.396 54.409 55.803 0.004 0.000 0.910 13 Q CB 0.005 28.744 28.738 0.001 0.000 1.271 13 Q HN 0.388 nan 8.270 nan 0.000 0.417 14 P HA -0.138 nan 4.420 nan 0.000 0.272 14 P C 0.082 177.387 177.300 0.009 0.000 1.239 14 P CA -0.173 62.934 63.100 0.012 0.000 0.807 14 P CB 0.716 32.428 31.700 0.021 0.000 0.951 15 D N -0.935 119.474 120.400 0.014 0.000 2.354 15 D HA 0.029 4.669 4.640 -0.000 0.000 0.238 15 D C 0.904 177.226 176.300 0.037 0.000 1.250 15 D CA -0.026 53.985 54.000 0.019 0.000 0.911 15 D CB 0.357 41.180 40.800 0.039 0.000 1.163 15 D HN 0.043 nan 8.370 nan 0.000 0.456 16 L N 1.606 122.857 121.223 0.047 0.000 2.641 16 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 16 L C 2.216 179.112 176.870 0.043 0.000 1.049 16 L CA 0.238 55.102 54.840 0.041 0.000 0.866 16 L CB -1.253 40.826 42.059 0.033 0.000 1.264 16 L HN 0.305 nan 8.230 nan 0.000 0.483 17 V N -0.830 119.130 119.914 0.077 0.000 2.626 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 17 V C 1.768 177.761 176.094 -0.168 0.000 1.067 17 V CA 1.729 64.030 62.300 0.002 0.000 1.081 17 V CB -0.585 31.294 31.823 0.092 0.000 0.686 17 V HN 0.356 nan 8.190 nan 0.000 0.468 18 Y N -0.696 119.586 120.300 -0.030 0.000 2.441 18 Y HA 0.531 5.081 4.550 0.000 0.000 0.266 18 Y C 1.547 177.444 175.900 -0.005 0.000 1.093 18 Y CA -0.020 58.069 58.100 -0.018 0.000 1.246 18 Y CB 0.255 38.702 38.460 -0.022 0.000 1.262 18 Y HN 0.203 nan 8.280 nan 0.000 0.518 19 G N 2.223 111.110 108.800 0.145 0.000 2.587 19 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.245 19 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.245 19 G C -0.913 174.039 174.900 0.087 0.000 0.959 19 G CA 0.410 45.560 45.100 0.084 0.000 1.268 19 G HN 0.331 nan 8.290 nan 0.000 0.448 20 D N 0.875 121.315 120.400 0.066 0.000 2.625 20 D HA 0.176 4.816 4.640 -0.000 0.000 0.203 20 D C 1.309 177.627 176.300 0.030 0.000 1.230 20 D CA 0.110 54.144 54.000 0.056 0.000 0.784 20 D CB 1.136 41.979 40.800 0.073 0.000 1.936 20 D HN 0.785 nan 8.370 nan 0.000 0.522 21 V N 2.231 122.162 119.914 0.028 0.000 2.343 21 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 21 V C 2.449 178.552 176.094 0.015 0.000 1.051 21 V CA 1.091 63.402 62.300 0.018 0.000 1.036 21 V CB -0.868 30.968 31.823 0.021 0.000 0.654 21 V HN 0.532 nan 8.190 nan 0.000 0.451 22 L N 0.267 121.499 121.223 0.015 0.000 2.263 22 L HA -0.126 4.214 4.340 -0.000 0.000 0.216 22 L C 2.437 179.315 176.870 0.013 0.000 1.111 22 L CA 1.585 56.427 54.840 0.004 0.000 0.773 22 L CB -1.127 40.917 42.059 -0.026 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.439 23 V N -0.831 119.083 119.914 -0.001 0.000 2.256 23 V HA -0.220 3.901 4.120 -0.000 0.000 0.240 23 V C 2.459 178.525 176.094 -0.047 0.000 1.036 23 V CA 2.094 64.376 62.300 -0.030 0.000 1.008 23 V CB -1.133 30.638 31.823 -0.087 0.000 0.648 23 V HN 0.641 nan 8.190 nan 0.000 0.453 24 T N -1.012 113.502 114.554 -0.067 0.000 3.139 24 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 24 T C 1.618 176.311 174.700 -0.013 0.000 1.164 24 T CA 0.989 63.041 62.100 -0.080 0.000 1.075 24 T CB -0.392 68.440 68.868 -0.060 0.000 0.904 24 T HN 0.454 nan 8.240 nan 0.000 0.540 25 A N 2.339 125.179 122.820 0.034 0.000 1.844 25 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 25 A C 1.858 179.536 177.584 0.156 0.000 1.217 25 A CA 1.524 53.610 52.037 0.081 0.000 0.644 25 A CB -1.461 17.588 19.000 0.083 0.000 0.850 25 A HN 0.446 nan 8.150 nan 0.000 0.456 26 F N 0.882 120.849 119.950 0.028 0.000 2.202 26 F HA -0.157 4.370 4.527 0.000 0.000 0.301 26 F C 2.027 177.873 175.800 0.075 0.000 1.082 26 F CA 1.084 59.118 58.000 0.057 0.000 1.313 26 F CB -0.559 38.491 39.000 0.083 0.000 1.024 26 F HN 0.228 nan 8.300 nan 0.000 0.495 27 I N 0.066 120.645 120.570 0.014 0.000 2.194 27 I HA -0.410 3.760 4.170 -0.000 0.000 0.246 27 I C 2.278 178.323 176.117 -0.121 0.000 1.093 27 I CA 1.523 62.760 61.300 -0.106 0.000 1.355 27 I CB -0.726 37.159 38.000 -0.192 0.000 1.046 27 I HN 0.132 nan 8.210 nan 0.000 0.413 28 N N 0.869 119.534 118.700 -0.059 0.000 2.137 28 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 28 N C 1.757 177.234 175.510 -0.055 0.000 1.017 28 N CA 1.325 54.351 53.050 -0.039 0.000 0.859 28 N CB -0.052 38.435 38.487 -0.001 0.000 1.002 28 N HN 0.292 nan 8.380 nan 0.000 0.428 29 K N 0.305 120.657 120.400 -0.079 0.000 2.211 29 K HA 0.173 4.493 4.320 -0.000 0.000 0.201 29 K C 2.025 178.489 176.600 -0.226 0.000 1.052 29 K CA 0.060 56.294 56.287 -0.089 0.000 0.973 29 K CB 0.022 32.552 32.500 0.049 0.000 0.766 29 K HN 0.251 nan 8.250 nan 0.000 0.466 30 I N 1.404 121.702 120.570 -0.453 0.000 2.423 30 I HA -0.181 3.989 4.170 -0.000 0.000 0.254 30 I C 1.667 177.685 176.117 -0.164 0.000 1.151 30 I CA 0.543 61.588 61.300 -0.425 0.000 1.421 30 I CB -0.232 37.532 38.000 -0.393 0.000 1.079 30 I HN 0.127 nan 8.210 nan 0.000 0.431 31 M N 4.331 123.862 119.600 -0.115 0.000 2.922 31 M HA 0.029 4.509 4.480 -0.000 0.000 0.294 31 M C 0.644 176.918 176.300 -0.042 0.000 1.556 31 M CA 0.071 55.339 55.300 -0.055 0.000 1.568 31 M CB -0.215 32.359 32.600 -0.043 0.000 1.462 31 M HN 0.158 nan 8.290 nan 0.000 0.489 32 R N 3.335 123.814 120.500 -0.034 0.000 2.537 32 R HA 0.071 4.411 4.340 -0.000 0.000 0.280 32 R C -0.134 176.158 176.300 -0.014 0.000 1.058 32 R CA -0.014 56.073 56.100 -0.022 0.000 1.057 32 R CB 0.419 30.709 30.300 -0.016 0.000 0.973 32 R HN 0.759 nan 8.270 nan 0.000 0.438 33 D N 1.320 121.714 120.400 -0.011 0.000 4.137 33 D HA -0.213 4.427 4.640 -0.000 0.000 0.214 33 D C 0.480 176.775 176.300 -0.008 0.000 1.236 33 D CA 2.811 56.806 54.000 -0.008 0.000 2.360 33 D CB -1.318 39.479 40.800 -0.005 0.000 1.205 33 D HN 0.981 nan 8.370 nan 0.000 0.406 34 G N 1.330 110.124 108.800 -0.010 0.000 2.525 34 G HA2 0.199 4.159 3.960 -0.000 0.000 0.234 34 G HA3 0.199 4.159 3.960 -0.000 0.000 0.234 34 G C -0.748 174.147 174.900 -0.008 0.000 3.352 34 G CA 0.305 45.400 45.100 -0.010 0.000 0.863 34 G HN 0.413 nan 8.290 nan 0.000 0.529 35 K N 1.457 121.853 120.400 -0.008 0.000 2.690 35 K HA 0.424 4.744 4.320 -0.000 0.000 0.243 35 K C 0.892 177.490 176.600 -0.004 0.000 0.982 35 K CA -0.905 55.380 56.287 -0.004 0.000 0.955 35 K CB 0.875 33.375 32.500 -0.001 0.000 1.185 35 K HN 0.116 nan 8.250 nan 0.000 0.467 36 K N 2.843 123.239 120.400 -0.007 0.000 2.519 36 K HA -0.140 4.180 4.320 -0.000 0.000 0.196 36 K C 0.971 177.571 176.600 -0.001 0.000 1.041 36 K CA 1.280 57.562 56.287 -0.009 0.000 0.954 36 K CB 0.095 32.588 32.500 -0.011 0.000 0.774 36 K HN 0.665 nan 8.250 nan 0.000 0.480 37 N N -0.281 118.422 118.700 0.005 0.000 2.349 37 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 37 N C 1.854 177.380 175.510 0.026 0.000 1.024 37 N CA 0.176 53.231 53.050 0.010 0.000 0.869 37 N CB 0.066 38.552 38.487 -0.001 0.000 1.022 37 N HN 0.035 nan 8.380 nan 0.000 0.433 38 L N 2.083 123.321 121.223 0.025 0.000 1.951 38 L HA -0.187 4.153 4.340 -0.000 0.000 0.222 38 L C 2.289 179.212 176.870 0.088 0.000 1.078 38 L CA 2.414 57.279 54.840 0.042 0.000 0.778 38 L CB -1.078 40.998 42.059 0.028 0.000 0.893 38 L HN 0.208 nan 8.230 nan 0.000 0.436 39 A N -0.635 122.235 122.820 0.083 0.000 1.978 39 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 39 A C 2.184 179.864 177.584 0.160 0.000 1.170 39 A CA 1.694 53.821 52.037 0.150 0.000 0.636 39 A CB -1.281 17.753 19.000 0.057 0.000 0.810 39 A HN 0.693 nan 8.150 nan 0.000 0.448 40 A N -1.363 121.506 122.820 0.082 0.000 2.265 40 A HA 0.206 4.526 4.320 -0.000 0.000 0.213 40 A C 1.807 179.551 177.584 0.267 0.000 1.255 40 A CA 0.660 52.762 52.037 0.109 0.000 0.862 40 A CB -0.300 18.737 19.000 0.062 0.000 0.852 40 A HN 0.566 nan 8.150 nan 0.000 0.484 41 R N -1.441 119.224 120.500 0.275 0.000 2.561 41 R HA 0.267 4.607 4.340 -0.000 0.000 0.213 41 R C 0.842 177.356 176.300 0.357 0.000 0.885 41 R CA 0.206 56.442 56.100 0.227 0.000 1.002 41 R CB 0.044 30.371 30.300 0.045 0.000 1.432 41 R HN 0.503 nan 8.270 nan 0.000 0.651 42 I N 1.011 121.790 120.570 0.349 0.000 3.528 42 I HA -0.056 4.114 4.170 -0.000 0.000 0.298 42 I C 0.586 176.813 176.117 0.183 0.000 1.281 42 I CA 1.023 62.462 61.300 0.232 0.000 1.269 42 I CB -0.104 37.974 38.000 0.131 0.000 1.013 42 I HN 0.037 nan 8.210 nan 0.000 0.512 43 F N -1.037 119.020 119.950 0.179 0.000 2.727 43 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 43 F C 1.221 177.048 175.800 0.045 0.000 1.107 43 F CA -0.382 57.657 58.000 0.065 0.000 1.277 43 F CB -0.191 38.787 39.000 -0.036 0.000 1.079 43 F HN -0.034 nan 8.300 nan 0.000 0.594 44 Y N 1.433 121.862 120.300 0.214 0.000 2.497 44 Y HA 0.003 4.553 4.550 0.000 0.000 0.345 44 Y C 1.343 177.297 175.900 0.090 0.000 1.204 44 Y CA 0.108 58.299 58.100 0.153 0.000 1.265 44 Y CB -0.921 37.614 38.460 0.125 0.000 1.121 44 Y HN 0.254 nan 8.280 nan 0.000 0.493 45 D N -3.761 116.730 120.400 0.153 0.000 1.927 45 D HA 0.046 4.686 4.640 -0.000 0.000 0.390 45 D C 1.823 178.131 176.300 0.014 0.000 1.045 45 D CA 0.675 54.721 54.000 0.078 0.000 0.947 45 D CB -0.683 40.156 40.800 0.064 0.000 1.818 45 D HN 0.092 nan 8.370 nan 0.000 0.543 46 A N 1.559 124.355 122.820 -0.040 0.000 1.892 46 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 46 A C 2.634 180.178 177.584 -0.067 0.000 1.188 46 A CA 2.757 54.727 52.037 -0.112 0.000 0.631 46 A CB -1.361 17.455 19.000 -0.306 0.000 0.822 46 A HN 0.666 nan 8.150 nan 0.000 0.447 47 C N -0.915 118.362 119.300 -0.038 0.000 2.446 47 C HA 0.061 4.521 4.460 -0.000 0.000 0.277 47 C C 2.373 177.373 174.990 0.016 0.000 1.275 47 C CA 1.002 60.015 59.018 -0.008 0.000 1.727 47 C CB -1.338 26.404 27.740 0.003 0.000 2.010 47 C HN 0.559 nan 8.230 nan 0.000 0.486 48 K N 1.180 121.599 120.400 0.031 0.000 2.280 48 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 48 K C 1.830 178.442 176.600 0.020 0.000 1.047 48 K CA 1.244 57.553 56.287 0.037 0.000 0.942 48 K CB -0.292 32.238 32.500 0.051 0.000 0.739 48 K HN 0.615 nan 8.250 nan 0.000 0.457 49 I N 1.033 121.607 120.570 0.006 0.000 2.142 49 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 49 I C 2.183 178.302 176.117 0.004 0.000 1.078 49 I CA 1.453 62.751 61.300 -0.002 0.000 1.343 49 I CB -0.314 37.677 38.000 -0.015 0.000 1.046 49 I HN 0.100 nan 8.210 nan 0.000 0.405 50 I N 0.007 120.580 120.570 0.005 0.000 2.127 50 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 50 I C 2.657 178.785 176.117 0.017 0.000 1.075 50 I CA 1.366 62.673 61.300 0.011 0.000 1.334 50 I CB -0.656 37.351 38.000 0.013 0.000 1.040 50 I HN 0.362 nan 8.210 nan 0.000 0.405 51 Q N 0.973 120.786 119.800 0.023 0.000 2.297 51 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 51 Q C 1.425 177.437 176.000 0.021 0.000 0.981 51 Q CA 1.604 57.423 55.803 0.027 0.000 0.876 51 Q CB 0.205 28.965 28.738 0.036 0.000 0.921 51 Q HN 0.636 nan 8.270 nan 0.000 0.446 52 E N -0.630 119.580 120.200 0.017 0.000 3.015 52 E HA -0.014 4.336 4.350 -0.000 0.000 0.334 52 E C 1.626 178.233 176.600 0.010 0.000 0.651 52 E CA -0.168 56.240 56.400 0.013 0.000 1.585 52 E CB 0.112 29.818 29.700 0.010 0.000 2.009 52 E HN -0.052 nan 8.360 nan 0.000 0.525 53 K N 0.750 121.154 120.400 0.006 0.000 2.108 53 K HA -0.146 4.174 4.320 -0.000 0.000 0.219 53 K C 0.771 177.378 176.600 0.011 0.000 1.054 53 K CA 1.695 57.986 56.287 0.007 0.000 0.945 53 K CB -0.987 31.516 32.500 0.005 0.000 0.728 53 K HN 0.137 nan 8.250 nan 0.000 0.462 54 T N 0.353 114.914 114.554 0.012 0.000 2.851 54 T HA 0.241 4.591 4.350 -0.000 0.000 0.298 54 T C 1.303 176.011 174.700 0.013 0.000 0.977 54 T CA 0.067 62.175 62.100 0.013 0.000 1.126 54 T CB 1.504 70.380 68.868 0.014 0.000 0.916 54 T HN 0.413 nan 8.240 nan 0.000 0.529 55 G N 2.374 111.181 108.800 0.012 0.000 2.740 55 G HA2 0.010 3.970 3.960 -0.000 0.000 0.208 55 G HA3 0.010 3.970 3.960 -0.000 0.000 0.208 55 G C 0.323 175.230 174.900 0.013 0.000 1.148 55 G CA 0.431 45.538 45.100 0.012 0.000 0.795 55 G HN 0.540 nan 8.290 nan 0.000 0.526 56 Q N -0.531 119.279 119.800 0.015 0.000 2.413 56 Q HA 0.449 4.789 4.340 -0.000 0.000 0.276 56 Q C -0.472 175.542 176.000 0.023 0.000 1.099 56 Q CA -0.654 55.160 55.803 0.018 0.000 0.814 56 Q CB 1.753 30.502 28.738 0.019 0.000 1.379 56 Q HN 0.332 nan 8.270 nan 0.000 0.436 57 E N 2.645 122.861 120.200 0.027 0.000 2.390 57 E HA 0.031 4.381 4.350 -0.000 0.000 0.261 57 E C -1.436 175.188 176.600 0.039 0.000 1.076 57 E CA -1.467 54.954 56.400 0.035 0.000 0.905 57 E CB 0.473 30.197 29.700 0.040 0.000 0.984 57 E HN 0.401 nan 8.360 nan 0.000 0.427 58 P HA -0.213 nan 4.420 nan 0.000 0.216 58 P C 1.463 178.792 177.300 0.049 0.000 1.150 58 P CA 1.005 64.127 63.100 0.036 0.000 0.843 58 P CB 0.177 31.893 31.700 0.028 0.000 0.787 59 L N 0.128 121.390 121.223 0.065 0.000 2.129 59 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 59 L C 2.190 179.111 176.870 0.085 0.000 1.087 59 L CA 1.985 56.874 54.840 0.081 0.000 0.757 59 L CB -1.096 41.014 42.059 0.084 0.000 0.896 59 L HN -0.212 nan 8.230 nan 0.000 0.434 60 K N -0.439 119.999 120.400 0.064 0.000 2.442 60 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 60 K C 0.491 177.149 176.600 0.096 0.000 1.042 60 K CA 0.382 56.706 56.287 0.063 0.000 0.958 60 K CB -0.319 32.204 32.500 0.039 0.000 0.766 60 K HN 0.230 nan 8.250 nan 0.000 0.474 61 V N 3.192 123.162 119.914 0.093 0.000 2.008 61 V HA -0.018 4.102 4.120 -0.000 0.000 0.262 61 V C 1.010 177.185 176.094 0.135 0.000 1.580 61 V CA -0.192 62.160 62.300 0.086 0.000 1.515 61 V CB -1.304 30.545 31.823 0.043 0.000 1.474 61 V HN 0.019 nan 8.190 nan 0.000 0.504 62 F N 2.843 122.792 119.950 -0.003 0.000 2.069 62 F HA 0.139 4.666 4.527 -0.000 0.000 0.287 62 F C 1.753 177.549 175.800 -0.005 0.000 1.369 62 F CA 0.748 58.747 58.000 -0.001 0.000 1.125 62 F CB 0.101 39.102 39.000 0.001 0.000 0.947 62 F HN 0.107 nan 8.300 nan 0.000 0.508 63 K N 1.177 121.436 120.400 -0.235 0.000 3.025 63 K HA -0.070 4.250 4.320 -0.000 0.000 0.260 63 K C 1.294 177.834 176.600 -0.099 0.000 1.023 63 K CA 0.073 56.187 56.287 -0.288 0.000 1.194 63 K CB -0.151 32.234 32.500 -0.192 0.000 1.094 63 K HN 0.322 nan 8.250 nan 0.000 0.460 64 Q N 1.092 120.859 119.800 -0.056 0.000 2.226 64 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 64 Q C 1.671 177.627 176.000 -0.074 0.000 0.975 64 Q CA 1.755 57.535 55.803 -0.038 0.000 0.866 64 Q CB -0.037 28.691 28.738 -0.017 0.000 0.915 64 Q HN 0.413 nan 8.270 nan 0.000 0.440 65 A N -0.503 122.256 122.820 -0.101 0.000 1.835 65 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 65 A C 2.216 179.730 177.584 -0.117 0.000 1.199 65 A CA 1.858 53.827 52.037 -0.113 0.000 0.615 65 A CB -1.130 17.794 19.000 -0.126 0.000 0.838 65 A HN 0.250 nan 8.150 nan 0.000 0.444 66 V N 0.867 120.712 119.914 -0.115 0.000 2.370 66 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 66 V C 2.593 178.631 176.094 -0.093 0.000 1.068 66 V CA 2.719 64.962 62.300 -0.096 0.000 1.061 66 V CB -1.129 30.642 31.823 -0.087 0.000 0.656 66 V HN 0.822 nan 8.190 nan 0.000 0.455 67 E N 1.968 122.118 120.200 -0.085 0.000 2.023 67 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 67 E C 1.780 178.314 176.600 -0.110 0.000 1.003 67 E CA 2.231 58.585 56.400 -0.077 0.000 0.809 67 E CB -0.516 29.152 29.700 -0.055 0.000 0.755 67 E HN 0.696 nan 8.360 nan 0.000 0.449 68 N N -0.274 118.345 118.700 -0.134 0.000 2.461 68 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 68 N C -0.164 175.167 175.510 -0.298 0.000 1.134 68 N CA 0.698 53.634 53.050 -0.189 0.000 0.878 68 N CB 1.051 39.434 38.487 -0.173 0.000 0.972 68 N HN 0.097 nan 8.380 nan 0.000 0.456 69 V N 0.599 120.357 119.914 -0.261 0.000 2.727 69 V HA 0.228 4.348 4.120 -0.000 0.000 0.336 69 V C 0.242 176.217 176.094 -0.199 0.000 1.228 69 V CA -0.307 61.792 62.300 -0.335 0.000 1.270 69 V CB 0.163 31.851 31.823 -0.224 0.000 1.486 69 V HN -0.023 nan 8.190 nan 0.000 0.638 70 K N 3.464 123.761 120.400 -0.172 0.000 2.606 70 K HA 0.368 4.689 4.320 -0.000 0.000 0.196 70 K C -2.463 174.089 176.600 -0.079 0.000 1.048 70 K CA -1.182 55.050 56.287 -0.092 0.000 1.017 70 K CB 2.120 34.579 32.500 -0.068 0.000 1.413 70 K HN 0.342 nan 8.250 nan 0.000 0.568 71 P HA 0.245 nan 4.420 nan 0.000 0.307 71 P C -0.126 177.176 177.300 0.004 0.000 1.306 71 P CA -0.383 62.700 63.100 -0.029 0.000 0.742 71 P CB 0.968 32.677 31.700 0.014 0.000 1.349 72 R N -1.741 118.770 120.500 0.019 0.000 2.509 72 R HA 0.312 4.652 4.340 -0.000 0.000 0.297 72 R C 0.373 176.701 176.300 0.047 0.000 0.951 72 R CA -0.085 56.030 56.100 0.026 0.000 1.103 72 R CB 0.207 30.515 30.300 0.013 0.000 1.283 72 R HN 0.362 nan 8.270 nan 0.000 0.534 73 M N 0.398 120.035 119.600 0.062 0.000 2.821 73 M HA 0.446 4.926 4.480 -0.000 0.000 0.294 73 M C -0.280 176.078 176.300 0.097 0.000 1.195 73 M CA -0.884 54.465 55.300 0.082 0.000 0.784 73 M CB 1.388 34.036 32.600 0.080 0.000 1.755 73 M HN 0.022 nan 8.290 nan 0.000 0.477 74 E N -0.865 119.396 120.200 0.103 0.000 2.402 74 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 74 E C -1.778 174.874 176.600 0.086 0.000 1.131 74 E CA -1.016 55.442 56.400 0.097 0.000 0.884 74 E CB 1.364 31.116 29.700 0.087 0.000 1.564 74 E HN 0.243 nan 8.360 nan 0.000 0.456 75 V N 1.100 121.052 119.914 0.064 0.000 2.370 75 V HA 0.586 4.706 4.120 -0.000 0.000 0.279 75 V C 0.113 176.232 176.094 0.043 0.000 1.029 75 V CA -0.300 62.030 62.300 0.050 0.000 0.870 75 V CB 0.558 32.395 31.823 0.024 0.000 0.984 75 V HN 0.576 nan 8.190 nan 0.000 0.451 76 R N 2.427 122.955 120.500 0.047 0.000 3.132 76 R HA 0.822 5.162 4.340 -0.000 0.000 0.257 76 R C -1.007 175.307 176.300 0.023 0.000 1.203 76 R CA -0.777 55.342 56.100 0.031 0.000 1.008 76 R CB 1.826 32.151 30.300 0.042 0.000 1.378 76 R HN 0.596 nan 8.270 nan 0.000 0.448 77 S N -0.278 115.423 115.700 0.003 0.000 2.547 77 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 77 S C -1.907 172.673 174.600 -0.033 0.000 1.150 77 S CA -0.758 57.438 58.200 -0.007 0.000 0.850 77 S CB 1.764 64.956 63.200 -0.014 0.000 1.118 77 S HN 0.530 nan 8.310 nan 0.000 0.461 78 R N 2.440 122.921 120.500 -0.031 0.000 2.633 78 R HA 0.373 4.713 4.340 -0.000 0.000 0.255 78 R C -1.555 174.727 176.300 -0.029 0.000 1.106 78 R CA -0.565 55.508 56.100 -0.044 0.000 0.959 78 R CB 1.309 31.596 30.300 -0.022 0.000 1.259 78 R HN 0.768 nan 8.270 nan 0.000 0.453 79 R N 1.831 122.309 120.500 -0.037 0.000 2.573 79 R HA 0.509 4.849 4.340 -0.000 0.000 0.272 79 R C 0.075 176.373 176.300 -0.002 0.000 1.009 79 R CA -0.464 55.619 56.100 -0.029 0.000 1.059 79 R CB 1.935 32.211 30.300 -0.040 0.000 1.112 79 R HN 0.451 nan 8.270 nan 0.000 0.517 80 V N -0.822 119.093 119.914 0.001 0.000 3.668 80 V HA 0.350 4.470 4.120 -0.000 0.000 0.199 80 V C 0.634 176.736 176.094 0.014 0.000 1.241 80 V CA 0.586 62.901 62.300 0.025 0.000 1.308 80 V CB 0.913 32.761 31.823 0.041 0.000 1.411 80 V HN 0.970 nan 8.190 nan 0.000 0.535 81 G N -1.171 107.630 108.800 0.002 0.000 4.783 81 G HA2 0.483 4.443 3.960 -0.000 0.000 0.225 81 G HA3 0.483 4.443 3.960 -0.000 0.000 0.225 81 G C 0.350 175.245 174.900 -0.009 0.000 1.572 81 G CA 0.514 45.613 45.100 -0.001 0.000 1.037 81 G HN 1.103 nan 8.290 nan 0.000 0.487 82 G N -1.391 107.394 108.800 -0.025 0.000 3.827 82 G HA2 0.565 4.525 3.960 -0.000 0.000 0.218 82 G HA3 0.565 4.525 3.960 -0.000 0.000 0.218 82 G C 0.310 175.169 174.900 -0.068 0.000 0.892 82 G CA 1.371 46.451 45.100 -0.034 0.000 0.857 82 G HN 1.659 nan 8.290 nan 0.000 0.508 83 A N -0.116 122.646 122.820 -0.097 0.000 2.486 83 A HA 0.816 5.136 4.320 -0.000 0.000 0.289 83 A C -1.328 176.116 177.584 -0.234 0.000 1.176 83 A CA -0.480 51.434 52.037 -0.205 0.000 0.757 83 A CB 1.647 20.478 19.000 -0.281 0.000 1.337 83 A HN 0.465 nan 8.150 nan 0.000 0.423 84 N N 0.257 118.728 118.700 -0.382 0.000 2.504 84 N HA 0.423 5.163 4.740 -0.000 0.000 0.280 84 N C -2.294 173.015 175.510 -0.334 0.000 1.052 84 N CA 0.046 52.941 53.050 -0.259 0.000 0.887 84 N CB 0.988 39.384 38.487 -0.153 0.000 1.323 84 N HN 0.600 nan 8.380 nan 0.000 0.509 85 Y N 1.512 121.819 120.300 0.010 0.000 2.354 85 Y HA 0.206 4.756 4.550 -0.000 0.000 0.330 85 Y C 0.071 175.979 175.900 0.014 0.000 1.011 85 Y CA -1.056 57.060 58.100 0.027 0.000 1.099 85 Y CB 1.896 40.387 38.460 0.053 0.000 1.179 85 Y HN 0.291 nan 8.280 nan 0.000 0.442 86 Q N 2.828 122.764 119.800 0.227 0.000 2.264 86 Q HA 0.063 4.403 4.340 -0.000 0.000 0.296 86 Q C -0.681 175.395 176.000 0.128 0.000 1.103 86 Q CA 0.128 56.010 55.803 0.132 0.000 0.967 86 Q CB 0.492 29.301 28.738 0.119 0.000 1.090 86 Q HN 0.319 nan 8.270 nan 0.000 0.379 87 V N 6.973 126.915 119.914 0.046 0.000 2.277 87 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 87 V C -1.726 174.433 176.094 0.107 0.000 1.036 87 V CA -1.538 60.736 62.300 -0.044 0.000 0.821 87 V CB 0.610 32.250 31.823 -0.304 0.000 1.052 87 V HN 0.692 nan 8.190 nan 0.000 0.462 88 P HA 0.542 nan 4.420 nan 0.000 0.278 88 P C -0.609 176.847 177.300 0.259 0.000 1.258 88 P CA -0.291 62.937 63.100 0.215 0.000 0.811 88 P CB 1.932 33.745 31.700 0.189 0.000 1.063 89 M N -2.163 117.547 119.600 0.182 0.000 2.890 89 M HA 0.343 4.823 4.480 -0.000 0.000 0.523 89 M C -0.460 175.913 176.300 0.121 0.000 2.136 89 M CA -0.755 54.649 55.300 0.173 0.000 0.698 89 M CB 0.181 32.899 32.600 0.196 0.000 3.856 89 M HN 0.197 nan 8.290 nan 0.000 0.473 90 E N 1.874 122.141 120.200 0.112 0.000 2.608 90 E HA 0.275 4.625 4.350 -0.000 0.000 0.259 90 E C -1.396 175.250 176.600 0.076 0.000 0.951 90 E CA -0.005 56.446 56.400 0.086 0.000 0.945 90 E CB 0.600 30.351 29.700 0.084 0.000 0.916 90 E HN 0.364 nan 8.360 nan 0.000 0.477 91 V N 4.244 124.195 119.914 0.062 0.000 2.547 91 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 91 V C -0.085 176.036 176.094 0.045 0.000 1.040 91 V CA -0.498 61.835 62.300 0.055 0.000 0.913 91 V CB 1.701 33.555 31.823 0.051 0.000 0.992 91 V HN 0.785 nan 8.190 nan 0.000 0.449 92 S N 4.254 119.980 115.700 0.042 0.000 2.513 92 S HA 0.547 5.017 4.470 -0.000 0.000 0.299 92 S C -1.821 172.796 174.600 0.028 0.000 1.087 92 S CA -1.520 56.700 58.200 0.034 0.000 1.012 92 S CB 2.181 65.401 63.200 0.034 0.000 1.044 92 S HN 0.567 nan 8.310 nan 0.000 0.485 93 P HA -0.149 nan 4.420 nan 0.000 0.225 93 P C 1.362 178.670 177.300 0.014 0.000 1.148 93 P CA 0.649 63.757 63.100 0.013 0.000 0.779 93 P CB 0.106 31.812 31.700 0.011 0.000 0.780 94 R N 1.802 122.313 120.500 0.019 0.000 2.143 94 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 94 R C 2.365 178.676 176.300 0.018 0.000 1.126 94 R CA 2.280 58.391 56.100 0.018 0.000 0.927 94 R CB -1.476 28.837 30.300 0.021 0.000 0.860 94 R HN 0.060 nan 8.270 nan 0.000 0.433 95 R N -0.551 119.963 120.500 0.024 0.000 2.173 95 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 95 R C 2.393 178.711 176.300 0.030 0.000 1.035 95 R CA 0.783 56.899 56.100 0.027 0.000 1.004 95 R CB 0.082 30.401 30.300 0.032 0.000 0.917 95 R HN 0.454 nan 8.270 nan 0.000 0.462 96 Q N 0.645 120.463 119.800 0.029 0.000 2.133 96 Q HA -0.322 4.018 4.340 -0.000 0.000 0.208 96 Q C 2.088 178.093 176.000 0.008 0.000 0.991 96 Q CA 2.363 58.183 55.803 0.027 0.000 0.867 96 Q CB -0.151 28.595 28.738 0.013 0.000 0.911 96 Q HN 0.563 nan 8.270 nan 0.000 0.417 97 Q N 0.043 119.841 119.800 -0.004 0.000 2.030 97 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 97 Q C 2.028 178.018 176.000 -0.017 0.000 0.986 97 Q CA 1.974 57.763 55.803 -0.023 0.000 0.843 97 Q CB -0.352 28.374 28.738 -0.020 0.000 0.904 97 Q HN 0.148 nan 8.270 nan 0.000 0.420 98 S N 1.770 117.473 115.700 0.005 0.000 2.357 98 S HA -0.014 4.456 4.470 -0.000 0.000 0.221 98 S C 2.048 176.653 174.600 0.009 0.000 1.031 98 S CA 1.227 59.436 58.200 0.015 0.000 0.982 98 S CB -0.404 62.814 63.200 0.030 0.000 0.853 98 S HN 0.307 nan 8.310 nan 0.000 0.458 99 L N 1.646 122.888 121.223 0.032 0.000 2.187 99 L HA -0.066 4.274 4.340 -0.000 0.000 0.213 99 L C 2.646 179.585 176.870 0.114 0.000 1.100 99 L CA 0.917 55.800 54.840 0.072 0.000 0.765 99 L CB -0.873 41.256 42.059 0.116 0.000 0.904 99 L HN 0.332 nan 8.230 nan 0.000 0.437 100 A N 0.161 123.005 122.820 0.041 0.000 2.234 100 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 100 A C 1.953 179.483 177.584 -0.090 0.000 1.167 100 A CA 1.181 53.215 52.037 -0.005 0.000 0.698 100 A CB -0.508 18.454 19.000 -0.063 0.000 0.779 100 A HN 0.503 nan 8.150 nan 0.000 0.475 101 L N -2.382 118.729 121.223 -0.187 0.000 2.766 101 L HA 0.252 4.592 4.340 -0.000 0.000 0.242 101 L C 2.049 178.624 176.870 -0.492 0.000 1.136 101 L CA -0.049 54.432 54.840 -0.598 0.000 0.933 101 L CB -0.101 41.404 42.059 -0.924 0.000 1.241 101 L HN 0.316 nan 8.230 nan 0.000 0.522 102 R N 0.816 121.255 120.500 -0.101 0.000 2.075 102 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 102 R C 2.119 178.400 176.300 -0.031 0.000 1.140 102 R CA 2.016 58.075 56.100 -0.068 0.000 0.928 102 R CB -0.243 29.963 30.300 -0.156 0.000 0.834 102 R HN 0.360 nan 8.270 nan 0.000 0.429 103 W N 1.396 122.641 121.300 -0.092 0.000 2.308 103 W HA -0.256 4.404 4.660 -0.000 0.000 0.301 103 W C 1.949 178.439 176.519 -0.048 0.000 1.220 103 W CA 1.064 58.375 57.345 -0.057 0.000 1.240 103 W CB -0.482 28.942 29.460 -0.060 0.000 1.142 103 W HN 0.269 nan 8.180 nan 0.000 0.521 104 L N -0.436 120.855 121.223 0.114 0.000 2.051 104 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 104 L C 2.265 179.255 176.870 0.200 0.000 1.076 104 L CA 1.441 56.329 54.840 0.079 0.000 0.758 104 L CB -1.854 40.116 42.059 -0.147 0.000 0.890 104 L HN -0.185 nan 8.230 nan 0.000 0.433 105 V N 0.685 120.746 119.914 0.245 0.000 2.214 105 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 105 V C 2.633 178.800 176.094 0.122 0.000 1.051 105 V CA 2.397 64.843 62.300 0.243 0.000 1.003 105 V CB -1.073 30.870 31.823 0.200 0.000 0.635 105 V HN 0.601 nan 8.190 nan 0.000 0.447 106 Q N 2.102 121.940 119.800 0.063 0.000 2.181 106 Q HA -0.109 4.231 4.340 -0.000 0.000 0.205 106 Q C 1.797 177.837 176.000 0.066 0.000 0.980 106 Q CA 2.191 58.016 55.803 0.036 0.000 0.862 106 Q CB -0.976 27.751 28.738 -0.018 0.000 0.905 106 Q HN 0.565 nan 8.270 nan 0.000 0.429 107 A N -0.131 122.749 122.820 0.101 0.000 2.252 107 A HA 0.536 4.856 4.320 -0.000 0.000 0.207 107 A C 1.628 179.263 177.584 0.085 0.000 1.194 107 A CA 0.640 52.736 52.037 0.099 0.000 0.809 107 A CB -0.302 18.772 19.000 0.123 0.000 0.814 107 A HN 0.515 nan 8.150 nan 0.000 0.482 108 A N -1.055 121.817 122.820 0.087 0.000 2.628 108 A HA 0.307 4.627 4.320 -0.000 0.000 0.267 108 A C 1.007 178.625 177.584 0.056 0.000 1.159 108 A CA 0.076 52.159 52.037 0.077 0.000 0.972 108 A CB 0.202 19.264 19.000 0.103 0.000 1.211 108 A HN 0.397 nan 8.150 nan 0.000 0.576 109 N N -0.556 118.174 118.700 0.050 0.000 2.984 109 N HA 0.041 4.781 4.740 -0.000 0.000 0.235 109 N C -0.008 175.520 175.510 0.030 0.000 1.025 109 N CA 0.084 53.155 53.050 0.035 0.000 1.173 109 N CB -0.408 38.097 38.487 0.031 0.000 1.615 109 N HN 0.154 nan 8.380 nan 0.000 0.560 110 Q N 2.168 121.985 119.800 0.028 0.000 2.580 110 Q HA 0.155 4.495 4.340 -0.000 0.000 0.232 110 Q C -0.590 175.425 176.000 0.026 0.000 1.326 110 Q CA 0.648 56.465 55.803 0.023 0.000 0.887 110 Q CB -0.320 28.431 28.738 0.020 0.000 1.617 110 Q HN 0.239 nan 8.270 nan 0.000 0.554 111 R N 1.992 122.508 120.500 0.027 0.000 2.564 111 R HA 0.312 4.652 4.340 -0.000 0.000 0.284 111 R C -1.902 174.414 176.300 0.028 0.000 1.031 111 R CA -1.466 54.651 56.100 0.028 0.000 0.904 111 R CB 1.503 31.827 30.300 0.039 0.000 1.199 111 R HN 0.163 nan 8.270 nan 0.000 0.443 112 P HA 0.045 nan 4.420 nan 0.000 0.253 112 P C -0.581 176.743 177.300 0.040 0.000 1.508 112 P CA 0.347 63.462 63.100 0.025 0.000 0.883 112 P CB 0.571 32.280 31.700 0.015 0.000 1.519 113 E N 0.462 120.694 120.200 0.053 0.000 3.491 113 E HA 0.411 4.761 4.350 -0.000 0.000 0.337 113 E C 0.851 177.478 176.600 0.045 0.000 0.545 113 E CA -0.504 55.938 56.400 0.070 0.000 2.130 113 E CB 0.802 30.574 29.700 0.120 0.000 2.087 113 E HN 0.057 nan 8.360 nan 0.000 0.434 114 R N -0.083 120.441 120.500 0.040 0.000 3.460 114 R HA 0.465 4.805 4.340 -0.000 0.000 0.219 114 R C 0.058 176.369 176.300 0.018 0.000 1.633 114 R CA -0.916 55.197 56.100 0.023 0.000 0.940 114 R CB 0.020 30.328 30.300 0.013 0.000 1.845 114 R HN 0.036 nan 8.270 nan 0.000 0.528 115 R N 0.574 121.080 120.500 0.010 0.000 2.919 115 R HA -0.049 4.291 4.340 -0.000 0.000 0.271 115 R C 1.256 177.560 176.300 0.006 0.000 0.995 115 R CA 0.780 56.884 56.100 0.007 0.000 1.158 115 R CB -0.155 30.147 30.300 0.003 0.000 1.071 115 R HN 0.757 nan 8.270 nan 0.000 0.476 116 A N 1.402 124.223 122.820 0.003 0.000 1.869 116 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 116 A C 2.297 179.872 177.584 -0.015 0.000 1.203 116 A CA 2.545 54.579 52.037 -0.005 0.000 0.638 116 A CB -1.440 17.553 19.000 -0.011 0.000 0.831 116 A HN 0.818 nan 8.150 nan 0.000 0.450 117 A N -0.729 122.081 122.820 -0.016 0.000 1.894 117 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 117 A C 2.273 179.840 177.584 -0.029 0.000 1.237 117 A CA 2.898 54.921 52.037 -0.023 0.000 0.660 117 A CB -1.447 17.546 19.000 -0.012 0.000 0.835 117 A HN 0.739 nan 8.150 nan 0.000 0.461 118 V N 0.108 120.005 119.914 -0.027 0.000 2.287 118 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 118 V C 2.620 178.709 176.094 -0.009 0.000 1.053 118 V CA 2.326 64.598 62.300 -0.047 0.000 1.027 118 V CB -1.011 30.788 31.823 -0.040 0.000 0.646 118 V HN 0.539 nan 8.190 nan 0.000 0.447 119 R N -0.103 120.412 120.500 0.024 0.000 2.091 119 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 119 R C 2.269 178.599 176.300 0.050 0.000 1.136 119 R CA 1.871 58.007 56.100 0.059 0.000 0.959 119 R CB -0.636 29.690 30.300 0.043 0.000 0.856 119 R HN 0.459 nan 8.270 nan 0.000 0.437 120 I N 1.099 121.673 120.570 0.007 0.000 2.069 120 I HA -0.329 3.841 4.170 -0.000 0.000 0.237 120 I C 2.793 178.913 176.117 0.006 0.000 1.053 120 I CA 1.607 62.898 61.300 -0.015 0.000 1.311 120 I CB -0.712 37.246 38.000 -0.070 0.000 1.030 120 I HN 0.168 nan 8.210 nan 0.000 0.398 121 A N -0.035 122.782 122.820 -0.005 0.000 1.859 121 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 121 A C 2.103 179.732 177.584 0.076 0.000 1.198 121 A CA 1.943 53.980 52.037 0.001 0.000 0.629 121 A CB -1.517 17.450 19.000 -0.054 0.000 0.830 121 A HN 0.559 nan 8.150 nan 0.000 0.446 122 H N -2.104 116.963 119.070 -0.005 0.000 2.566 122 H HA 0.021 4.577 4.556 0.000 0.000 0.277 122 H C 1.423 176.752 175.328 0.000 0.000 1.046 122 H CA 0.660 56.707 56.048 -0.001 0.000 1.172 122 H CB 0.326 30.089 29.762 0.002 0.000 1.319 122 H HN 0.583 nan 8.280 nan 0.000 0.621 123 E N -0.831 119.434 120.200 0.109 0.000 2.489 123 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 123 E C 1.745 178.364 176.600 0.032 0.000 0.814 123 E CA -0.090 56.343 56.400 0.056 0.000 1.348 123 E CB 0.173 29.905 29.700 0.054 0.000 1.334 123 E HN 0.240 nan 8.360 nan 0.000 0.672 124 L N 0.637 121.877 121.223 0.027 0.000 1.971 124 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 124 L C 2.612 179.488 176.870 0.009 0.000 1.072 124 L CA 1.949 56.795 54.840 0.010 0.000 0.758 124 L CB -0.507 41.553 42.059 0.002 0.000 0.889 124 L HN 0.285 nan 8.230 nan 0.000 0.433 125 M N 0.012 119.624 119.600 0.021 0.000 2.358 125 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 125 M C 0.232 176.535 176.300 0.005 0.000 1.064 125 M CA 1.553 56.863 55.300 0.016 0.000 1.093 125 M CB -0.228 32.390 32.600 0.031 0.000 1.401 125 M HN 0.149 nan 8.290 nan 0.000 0.440 126 D N 1.298 121.702 120.400 0.005 0.000 2.494 126 D HA 0.138 4.778 4.640 -0.000 0.000 0.249 126 D C 0.039 176.325 176.300 -0.025 0.000 1.223 126 D CA 0.298 54.292 54.000 -0.011 0.000 0.865 126 D CB 0.019 40.814 40.800 -0.008 0.000 0.974 126 D HN 0.335 nan 8.370 nan 0.000 0.491 127 A N -0.067 122.737 122.820 -0.027 0.000 3.105 127 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 127 A C 0.632 178.189 177.584 -0.046 0.000 0.977 127 A CA -0.139 51.871 52.037 -0.045 0.000 1.020 127 A CB 0.220 19.196 19.000 -0.040 0.000 1.098 127 A HN 0.221 nan 8.150 nan 0.000 0.497 128 A N -0.602 122.191 122.820 -0.045 0.000 1.681 128 A HA 0.476 4.796 4.320 -0.000 0.000 0.160 128 A C 1.355 178.912 177.584 -0.046 0.000 1.621 128 A CA 0.469 52.482 52.037 -0.040 0.000 1.937 128 A CB -0.140 18.846 19.000 -0.024 0.000 1.902 128 A HN 0.152 nan 8.150 nan 0.000 1.132 129 E N 0.412 120.590 120.200 -0.037 0.000 2.000 129 E HA 0.112 4.462 4.350 -0.000 0.000 0.199 129 E C 0.921 177.492 176.600 -0.048 0.000 1.011 129 E CA 1.805 58.182 56.400 -0.037 0.000 0.836 129 E CB -0.398 29.285 29.700 -0.028 0.000 0.778 129 E HN 1.175 nan 8.360 nan 0.000 0.462 130 G N 1.253 110.025 108.800 -0.047 0.000 3.487 130 G HA2 0.043 4.003 3.960 -0.000 0.000 0.235 130 G HA3 0.043 4.003 3.960 -0.000 0.000 0.235 130 G C -0.891 173.984 174.900 -0.042 0.000 3.868 130 G CA -0.342 44.725 45.100 -0.055 0.000 0.522 130 G HN 0.126 nan 8.290 nan 0.000 0.295 131 K N 0.334 120.711 120.400 -0.038 0.000 2.394 131 K HA 0.884 5.204 4.320 -0.000 0.000 0.260 131 K C 0.660 177.243 176.600 -0.028 0.000 0.967 131 K CA -0.525 55.742 56.287 -0.032 0.000 0.855 131 K CB 2.496 34.975 32.500 -0.035 0.000 1.101 131 K HN 1.383 nan 8.250 nan 0.000 0.433 132 G N 1.810 110.599 108.800 -0.018 0.000 2.253 132 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.190 132 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.190 132 G C 0.266 175.182 174.900 0.027 0.000 1.274 132 G CA -0.258 44.840 45.100 -0.002 0.000 1.275 132 G HN 0.743 nan 8.290 nan 0.000 0.518 133 G N -0.107 108.729 108.800 0.060 0.000 2.759 133 G HA2 0.630 4.590 3.960 -0.000 0.000 0.208 133 G HA3 0.630 4.590 3.960 -0.000 0.000 0.208 133 G C 1.601 176.632 174.900 0.219 0.000 1.076 133 G CA 2.010 47.188 45.100 0.131 0.000 0.789 133 G HN 1.665 nan 8.290 nan 0.000 0.546 134 A N 1.033 123.920 122.820 0.112 0.000 1.904 134 A HA 0.075 4.395 4.320 -0.000 0.000 0.207 134 A C 2.425 179.761 177.584 -0.412 0.000 1.231 134 A CA 2.073 54.061 52.037 -0.082 0.000 0.655 134 A CB -1.100 17.843 19.000 -0.094 0.000 0.875 134 A HN 0.378 nan 8.150 nan 0.000 0.478 135 V N 1.025 120.759 119.914 -0.300 0.000 2.453 135 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 135 V C 2.603 178.585 176.094 -0.186 0.000 1.068 135 V CA 2.385 64.513 62.300 -0.288 0.000 1.070 135 V CB -0.919 30.798 31.823 -0.177 0.000 0.664 135 V HN 0.576 nan 8.190 nan 0.000 0.461 136 K N 1.215 121.563 120.400 -0.086 0.000 1.971 136 K HA -0.231 4.089 4.320 -0.000 0.000 0.221 136 K C 2.180 178.801 176.600 0.034 0.000 1.050 136 K CA 2.088 58.367 56.287 -0.013 0.000 0.967 136 K CB -0.462 32.054 32.500 0.027 0.000 0.733 136 K HN 0.445 nan 8.250 nan 0.000 0.445 137 K N 0.980 121.472 120.400 0.154 0.000 2.152 137 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 137 K C 2.184 179.007 176.600 0.371 0.000 1.048 137 K CA 1.285 57.779 56.287 0.346 0.000 0.933 137 K CB -0.139 32.727 32.500 0.609 0.000 0.721 137 K HN 0.211 nan 8.250 nan 0.000 0.447 138 K N 2.068 122.445 120.400 -0.038 0.000 2.026 138 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 138 K C 1.545 178.077 176.600 -0.114 0.000 1.048 138 K CA 1.841 57.888 56.287 -0.399 0.000 0.929 138 K CB -0.010 31.919 32.500 -0.952 0.000 0.713 138 K HN 0.203 nan 8.250 nan 0.000 0.439 139 E N 0.645 120.785 120.200 -0.100 0.000 2.204 139 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 139 E C 1.818 178.423 176.600 0.008 0.000 0.989 139 E CA 1.122 57.491 56.400 -0.050 0.000 0.824 139 E CB 0.008 29.676 29.700 -0.054 0.000 0.756 139 E HN 0.402 nan 8.360 nan 0.000 0.477 140 D N 0.532 120.961 120.400 0.048 0.000 2.097 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 140 D C 2.103 178.452 176.300 0.080 0.000 0.989 140 D CA 1.171 55.211 54.000 0.067 0.000 0.827 140 D CB -0.121 40.736 40.800 0.094 0.000 0.966 140 D HN 0.062 nan 8.370 nan 0.000 0.456 141 V N 1.753 121.747 119.914 0.133 0.000 2.568 141 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 141 V C 2.156 178.302 176.094 0.087 0.000 1.072 141 V CA 1.637 64.021 62.300 0.140 0.000 1.084 141 V CB -0.658 31.311 31.823 0.244 0.000 0.676 141 V HN 0.231 nan 8.190 nan 0.000 0.469 142 E N 0.100 120.333 120.200 0.056 0.000 2.152 142 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 142 E C 2.325 178.935 176.600 0.017 0.000 0.983 142 E CA 0.636 57.052 56.400 0.026 0.000 0.818 142 E CB -0.209 29.490 29.700 -0.001 0.000 0.758 142 E HN 0.557 nan 8.360 nan 0.000 0.467 143 R N 0.436 120.947 120.500 0.018 0.000 2.285 143 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 143 R C 0.686 176.990 176.300 0.007 0.000 1.068 143 R CA 0.487 56.591 56.100 0.007 0.000 1.004 143 R CB 0.023 30.328 30.300 0.008 0.000 0.873 143 R HN 0.147 nan 8.270 nan 0.000 0.467 144 M N 0.599 120.214 119.600 0.024 0.000 3.700 144 M HA 0.195 4.675 4.480 -0.000 0.000 0.190 144 M C 0.196 176.507 176.300 0.019 0.000 1.422 144 M CA -0.020 55.297 55.300 0.028 0.000 1.646 144 M CB -0.694 31.940 32.600 0.056 0.000 1.154 144 M HN 0.054 nan 8.290 nan 0.000 0.506 145 A N -0.310 122.502 122.820 -0.012 0.000 3.891 145 A HA 0.819 5.138 4.320 -0.000 0.000 0.173 145 A C 0.781 178.316 177.584 -0.082 0.000 0.735 145 A CA -0.145 51.868 52.037 -0.040 0.000 0.892 145 A CB 0.930 19.913 19.000 -0.028 0.000 1.601 145 A HN 0.378 nan 8.150 nan 0.000 0.796 146 E N -1.726 118.419 120.200 -0.091 0.000 3.437 146 E HA -0.333 4.017 4.350 -0.000 0.000 0.407 146 E C 1.190 177.694 176.600 -0.159 0.000 1.489 146 E CA 2.036 58.374 56.400 -0.102 0.000 1.375 146 E CB -2.003 27.653 29.700 -0.074 0.000 1.472 146 E HN 1.541 nan 8.360 nan 0.000 0.418 147 A N 2.069 124.800 122.820 -0.148 0.000 2.324 147 A HA 0.096 4.416 4.320 -0.000 0.000 0.240 147 A C 1.028 178.440 177.584 -0.287 0.000 1.347 147 A CA 0.795 52.722 52.037 -0.183 0.000 1.036 147 A CB -0.497 18.431 19.000 -0.119 0.000 0.917 147 A HN 0.370 nan 8.150 nan 0.000 0.519 148 N N -1.324 117.141 118.700 -0.390 0.000 2.072 148 N HA 0.007 4.747 4.740 -0.000 0.000 0.246 148 N C 1.418 176.570 175.510 -0.597 0.000 1.215 148 N CA -0.011 52.712 53.050 -0.545 0.000 0.799 148 N CB -0.067 38.369 38.487 -0.085 0.000 1.407 148 N HN 0.532 nan 8.380 nan 0.000 0.489 149 R N 1.632 121.942 120.500 -0.317 0.000 2.249 149 R HA 0.068 4.408 4.340 -0.000 0.000 0.230 149 R C 1.591 177.783 176.300 -0.180 0.000 1.121 149 R CA 1.173 57.164 56.100 -0.182 0.000 0.997 149 R CB 0.052 30.284 30.300 -0.114 0.000 0.867 149 R HN 0.133 nan 8.270 nan 0.000 0.465 150 A N -0.018 122.608 122.820 -0.323 0.000 2.066 150 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 150 A C 0.536 178.133 177.584 0.022 0.000 1.157 150 A CA 0.385 52.340 52.037 -0.136 0.000 0.670 150 A CB -0.223 18.689 19.000 -0.147 0.000 0.804 150 A HN 0.446 nan 8.150 nan 0.000 0.453 151 Y N -0.304 120.020 120.300 0.039 0.000 2.734 151 Y HA 0.381 4.931 4.550 -0.000 0.000 0.353 151 Y C 1.310 177.227 175.900 0.028 0.000 1.244 151 Y CA -0.433 57.679 58.100 0.019 0.000 1.950 151 Y CB -0.240 38.258 38.460 0.064 0.000 2.028 151 Y HN 0.322 nan 8.280 nan 0.000 0.421 152 A N 0.601 123.504 122.820 0.138 0.000 1.878 152 A HA -0.032 4.288 4.320 -0.000 0.000 0.201 152 A C 1.932 179.579 177.584 0.106 0.000 1.831 152 A CA 0.202 52.312 52.037 0.122 0.000 1.050 152 A CB -0.374 18.692 19.000 0.110 0.000 1.063 152 A HN 0.657 nan 8.150 nan 0.000 0.588 153 H N -0.780 118.288 119.070 -0.004 0.000 2.353 153 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 153 H C 0.260 175.630 175.328 0.069 0.000 1.090 153 H CA 0.928 56.975 56.048 -0.002 0.000 1.327 153 H CB -1.077 28.645 29.762 -0.066 0.000 1.383 153 H HN 0.524 nan 8.280 nan 0.000 0.508 154 Y N 2.176 122.008 120.300 -0.780 0.000 2.730 154 Y HA 0.059 4.609 4.550 -0.000 0.000 0.354 154 Y C 1.218 176.857 175.900 -0.435 0.000 1.139 154 Y CA -0.482 57.189 58.100 -0.714 0.000 1.516 154 Y CB 0.433 38.377 38.460 -0.861 0.000 1.204 154 Y HN 0.206 nan 8.280 nan 0.000 0.520 155 R N 2.363 122.768 120.500 -0.158 0.000 2.287 155 R HA -0.010 4.330 4.340 -0.000 0.000 0.197 155 R C -0.318 176.084 176.300 0.170 0.000 0.900 155 R CA -0.229 55.879 56.100 0.013 0.000 1.052 155 R CB 0.528 30.860 30.300 0.053 0.000 1.117 155 R HN 0.607 nan 8.270 nan 0.000 0.568 156 W N 0.000 121.272 121.300 -0.047 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 156 W CB 0.000 29.413 29.460 -0.078 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535