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 1voq_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 0.535 121.025 120.500 -0.018 0.000 3.246 3 R HA 0.234 4.574 4.340 -0.000 0.000 0.144 3 R C 1.624 177.913 176.300 -0.018 0.000 0.772 3 R CA 0.531 56.619 56.100 -0.021 0.000 1.364 3 R CB -0.260 30.026 30.300 -0.023 0.000 1.665 3 R HN 0.510 nan 8.270 nan 0.000 0.520 4 R N 0.815 121.306 120.500 -0.015 0.000 2.117 4 R HA -0.007 4.333 4.340 -0.000 0.000 0.243 4 R C 0.181 176.473 176.300 -0.012 0.000 1.143 4 R CA 1.459 57.551 56.100 -0.013 0.000 0.968 4 R CB -0.084 30.209 30.300 -0.011 0.000 0.863 4 R HN 0.032 nan 8.270 nan 0.000 0.444 5 R N -0.945 119.548 120.500 -0.011 0.000 2.771 5 R HA 0.296 4.636 4.340 -0.000 0.000 0.274 5 R C 0.114 176.408 176.300 -0.010 0.000 0.987 5 R CA -0.713 55.381 56.100 -0.009 0.000 0.908 5 R CB 1.660 31.955 30.300 -0.007 0.000 1.213 5 R HN -0.050 nan 8.270 nan 0.000 0.468 6 R N 1.217 121.712 120.500 -0.008 0.000 2.334 6 R HA 0.209 4.549 4.340 -0.000 0.000 0.212 6 R C 0.190 176.487 176.300 -0.005 0.000 0.897 6 R CA 0.974 57.070 56.100 -0.008 0.000 1.056 6 R CB 0.325 30.621 30.300 -0.008 0.000 1.046 6 R HN 0.830 nan 8.270 nan 0.000 0.513 7 A N 0.962 123.780 122.820 -0.004 0.000 6.226 7 A HA -0.262 4.058 4.320 -0.000 0.000 0.254 7 A C -0.810 176.774 177.584 -0.000 0.000 2.160 7 A CA 0.962 52.997 52.037 -0.002 0.000 0.705 7 A CB -0.761 18.237 19.000 -0.002 0.000 1.036 7 A HN 0.480 nan 8.150 nan 0.000 0.366 8 E N -1.336 118.865 120.200 0.001 0.000 2.302 8 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 8 E C -0.880 175.722 176.600 0.004 0.000 0.897 8 E CA -0.733 55.669 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 0.743 nan 8.360 nan 0.000 0.410 9 V N 3.024 122.941 119.914 0.005 0.000 2.814 9 V HA -0.057 4.063 4.120 -0.000 0.000 0.307 9 V C 0.556 176.655 176.094 0.007 0.000 1.089 9 V CA 0.501 62.805 62.300 0.007 0.000 1.212 9 V CB -0.016 31.812 31.823 0.008 0.000 0.912 9 V HN 0.572 nan 8.190 nan 0.000 0.497 10 R N 3.370 123.875 120.500 0.007 0.000 2.221 10 R HA 0.373 4.713 4.340 -0.000 0.000 0.327 10 R C -0.499 175.807 176.300 0.009 0.000 1.033 10 R CA -0.725 55.379 56.100 0.007 0.000 0.887 10 R CB 0.621 30.924 30.300 0.006 0.000 1.057 10 R HN 0.606 nan 8.270 nan 0.000 0.455 11 Q N 2.530 122.336 119.800 0.010 0.000 2.244 11 Q HA 0.031 4.371 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 0.150 55.959 55.803 0.011 0.000 0.916 11 Q CB 0.231 28.976 28.738 0.012 0.000 1.159 11 Q HN 0.282 nan 8.270 nan 0.000 0.384 12 L N 2.749 123.979 121.223 0.011 0.000 2.506 12 L HA -0.081 4.259 4.340 -0.000 0.000 0.281 12 L C 0.619 177.493 176.870 0.008 0.000 1.228 12 L CA 0.677 55.522 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 0.500 nan 8.230 nan 0.000 0.496 13 Q N 5.036 124.838 119.800 0.005 0.000 2.276 13 Q HA 0.121 4.461 4.340 -0.000 0.000 0.267 13 Q C -1.868 174.134 176.000 0.003 0.000 1.135 13 Q CA -1.402 54.403 55.803 0.004 0.000 0.910 13 Q CB 0.009 28.748 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 0.083 177.388 177.300 0.009 0.000 1.239 14 P CA -0.174 62.933 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 -0.927 119.481 120.400 0.014 0.000 2.354 15 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 15 D C 0.904 177.227 176.300 0.037 0.000 1.250 15 D CA -0.021 53.990 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 1.617 122.869 121.223 0.047 0.000 2.641 16 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 16 L C 2.218 179.113 176.870 0.043 0.000 1.049 16 L CA 0.238 55.102 54.840 0.041 0.000 0.866 16 L CB -1.256 40.823 42.059 0.033 0.000 1.264 16 L HN 0.305 nan 8.230 nan 0.000 0.483 17 V N -0.828 119.132 119.914 0.077 0.000 2.626 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 17 V C 1.767 177.760 176.094 -0.168 0.000 1.067 17 V CA 1.728 64.029 62.300 0.002 0.000 1.081 17 V CB -0.586 31.292 31.823 0.092 0.000 0.686 17 V HN 0.356 nan 8.190 nan 0.000 0.468 18 Y N -0.697 119.585 120.300 -0.030 0.000 2.441 18 Y HA 0.531 5.081 4.550 0.000 0.000 0.266 18 Y C 1.546 177.443 175.900 -0.005 0.000 1.093 18 Y CA -0.021 58.068 58.100 -0.018 0.000 1.246 18 Y CB 0.257 38.704 38.460 -0.022 0.000 1.262 18 Y HN 0.203 nan 8.280 nan 0.000 0.518 19 G N 2.221 111.108 108.800 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 0.408 45.558 45.100 0.084 0.000 1.268 19 G HN 0.330 nan 8.290 nan 0.000 0.448 20 D N 0.873 121.313 120.400 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 41.980 40.800 0.073 0.000 1.936 20 D HN 0.785 nan 8.370 nan 0.000 0.522 21 V N 2.232 122.163 119.914 0.028 0.000 2.295 21 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 21 V C 2.448 178.551 176.094 0.015 0.000 1.049 21 V CA 1.090 63.401 62.300 0.018 0.000 1.024 21 V CB -0.867 30.968 31.823 0.021 0.000 0.648 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 L N 0.266 121.498 121.223 0.015 0.000 2.263 22 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 22 L C 2.434 179.312 176.870 0.013 0.000 1.111 22 L CA 1.577 56.419 54.840 0.004 0.000 0.773 22 L CB -1.125 40.918 42.059 -0.026 0.000 0.906 22 L HN 0.243 nan 8.230 nan 0.000 0.439 23 V N -0.836 119.078 119.914 -0.001 0.000 2.256 23 V HA -0.219 3.901 4.120 -0.000 0.000 0.240 23 V C 2.456 178.522 176.094 -0.047 0.000 1.036 23 V CA 2.093 64.375 62.300 -0.030 0.000 1.008 23 V CB -1.134 30.637 31.823 -0.087 0.000 0.648 23 V HN 0.640 nan 8.190 nan 0.000 0.453 24 T N -1.008 113.506 114.554 -0.067 0.000 3.139 24 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 24 T C 1.616 176.309 174.700 -0.013 0.000 1.164 24 T CA 0.986 63.038 62.100 -0.080 0.000 1.075 24 T CB -0.393 68.439 68.868 -0.060 0.000 0.904 24 T HN 0.454 nan 8.240 nan 0.000 0.540 25 A N 2.340 125.180 122.820 0.034 0.000 1.844 25 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 25 A C 1.857 179.535 177.584 0.156 0.000 1.217 25 A CA 1.523 53.608 52.037 0.081 0.000 0.644 25 A CB -1.460 17.590 19.000 0.083 0.000 0.850 25 A HN 0.447 nan 8.150 nan 0.000 0.456 26 F N 0.883 120.850 119.950 0.028 0.000 2.202 26 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 26 F C 2.025 177.870 175.800 0.075 0.000 1.082 26 F CA 1.083 59.117 58.000 0.057 0.000 1.313 26 F CB -0.557 38.493 39.000 0.083 0.000 1.024 26 F HN 0.228 nan 8.300 nan 0.000 0.495 27 I N 0.069 120.647 120.570 0.014 0.000 2.194 27 I HA -0.409 3.761 4.170 -0.000 0.000 0.246 27 I C 2.279 178.323 176.117 -0.120 0.000 1.093 27 I CA 1.518 62.754 61.300 -0.106 0.000 1.355 27 I CB -0.727 37.158 38.000 -0.192 0.000 1.046 27 I HN 0.133 nan 8.210 nan 0.000 0.413 28 N N 0.874 119.538 118.700 -0.059 0.000 2.137 28 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 28 N C 1.758 177.235 175.510 -0.055 0.000 1.017 28 N CA 1.327 54.353 53.050 -0.039 0.000 0.859 28 N CB -0.052 38.434 38.487 -0.001 0.000 1.002 28 N HN 0.291 nan 8.380 nan 0.000 0.428 29 K N 0.308 120.661 120.400 -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 -0.227 0.000 1.052 29 K CA 0.058 56.292 56.287 -0.089 0.000 0.973 29 K CB 0.024 32.554 32.500 0.049 0.000 0.766 29 K HN 0.252 nan 8.250 nan 0.000 0.466 30 I N 1.396 121.694 120.570 -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 0.542 61.587 61.300 -0.425 0.000 1.421 30 I CB -0.233 37.532 38.000 -0.392 0.000 1.079 30 I HN 0.127 nan 8.210 nan 0.000 0.431 31 M N 4.332 123.864 119.600 -0.115 0.000 2.922 31 M HA 0.027 4.507 4.480 -0.000 0.000 0.294 31 M C 0.643 176.918 176.300 -0.042 0.000 1.556 31 M CA 0.078 55.345 55.300 -0.055 0.000 1.568 31 M CB -0.217 32.357 32.600 -0.044 0.000 1.462 31 M HN 0.158 nan 8.290 nan 0.000 0.489 32 R N 3.332 123.812 120.500 -0.034 0.000 2.537 32 R HA 0.073 4.413 4.340 -0.000 0.000 0.280 32 R C -0.132 176.159 176.300 -0.014 0.000 1.058 32 R CA -0.021 56.066 56.100 -0.022 0.000 1.057 32 R CB 0.425 30.716 30.300 -0.016 0.000 0.973 32 R HN 0.758 nan 8.270 nan 0.000 0.438 33 D N 1.317 121.710 120.400 -0.011 0.000 4.137 33 D HA -0.213 4.427 4.640 -0.000 0.000 0.214 33 D C 0.479 176.773 176.300 -0.009 0.000 1.236 33 D CA 2.810 56.805 54.000 -0.008 0.000 2.360 33 D CB -1.319 39.478 40.800 -0.005 0.000 1.205 33 D HN 0.981 nan 8.370 nan 0.000 0.406 34 G N 1.329 110.123 108.800 -0.010 0.000 2.525 34 G HA2 0.200 4.160 3.960 -0.000 0.000 0.234 34 G HA3 0.200 4.160 3.960 -0.000 0.000 0.234 34 G C -0.749 174.146 174.900 -0.008 0.000 3.352 34 G CA 0.305 45.399 45.100 -0.010 0.000 0.863 34 G HN 0.413 nan 8.290 nan 0.000 0.529 35 K N 1.458 121.854 120.400 -0.008 0.000 2.690 35 K HA 0.424 4.744 4.320 -0.000 0.000 0.243 35 K C 0.888 177.486 176.600 -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 33.374 32.500 -0.001 0.000 1.185 35 K HN 0.117 nan 8.250 nan 0.000 0.467 36 K N 2.845 123.241 120.400 -0.007 0.000 2.519 36 K HA -0.138 4.182 4.320 -0.000 0.000 0.196 36 K C 0.969 177.568 176.600 -0.001 0.000 1.041 36 K CA 1.268 57.550 56.287 -0.009 0.000 0.954 36 K CB 0.095 32.589 32.500 -0.011 0.000 0.774 36 K HN 0.665 nan 8.250 nan 0.000 0.480 37 N N -0.277 118.425 118.700 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 0.173 53.229 53.050 0.010 0.000 0.869 37 N CB 0.067 38.553 38.487 -0.001 0.000 1.022 37 N HN 0.035 nan 8.380 nan 0.000 0.433 38 L N 2.084 123.322 121.223 0.025 0.000 1.951 38 L HA -0.187 4.153 4.340 -0.000 0.000 0.222 38 L C 2.289 179.211 176.870 0.088 0.000 1.078 38 L CA 2.415 57.281 54.840 0.042 0.000 0.778 38 L CB -1.079 40.996 42.059 0.028 0.000 0.893 38 L HN 0.207 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 -0.077 4.243 4.320 -0.000 0.000 0.220 39 A C 2.185 179.865 177.584 0.160 0.000 1.170 39 A CA 1.696 53.823 52.037 0.150 0.000 0.636 39 A CB -1.282 17.752 19.000 0.056 0.000 0.810 39 A HN 0.694 nan 8.150 nan 0.000 0.448 40 A N -1.364 121.505 122.820 0.081 0.000 2.265 40 A HA 0.202 4.522 4.320 -0.000 0.000 0.213 40 A C 1.813 179.557 177.584 0.267 0.000 1.255 40 A CA 0.668 52.771 52.037 0.110 0.000 0.862 40 A CB -0.298 18.739 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 0.274 0.000 2.561 41 R HA 0.268 4.608 4.340 -0.000 0.000 0.213 41 R C 0.844 177.357 176.300 0.356 0.000 0.885 41 R CA 0.207 56.443 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 1.007 121.786 120.570 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 1.026 62.465 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 -1.044 119.013 119.950 0.179 0.000 2.727 43 F HA 0.160 4.687 4.527 0.000 0.000 0.302 43 F C 1.218 177.045 175.800 0.046 0.000 1.107 43 F CA -0.387 57.652 58.000 0.065 0.000 1.277 43 F CB -0.188 38.790 39.000 -0.036 0.000 1.079 43 F HN -0.035 nan 8.300 nan 0.000 0.594 44 Y N 1.437 121.865 120.300 0.215 0.000 2.497 44 Y HA 0.003 4.553 4.550 -0.000 0.000 0.345 44 Y C 1.340 177.294 175.900 0.090 0.000 1.204 44 Y CA 0.111 58.303 58.100 0.153 0.000 1.265 44 Y CB -0.922 37.613 38.460 0.125 0.000 1.121 44 Y HN 0.254 nan 8.280 nan 0.000 0.493 45 D N -3.770 116.721 120.400 0.152 0.000 1.927 45 D HA 0.046 4.686 4.640 -0.000 0.000 0.390 45 D C 1.821 178.129 176.300 0.014 0.000 1.045 45 D CA 0.674 54.720 54.000 0.078 0.000 0.947 45 D CB -0.684 40.154 40.800 0.064 0.000 1.818 45 D HN 0.092 nan 8.370 nan 0.000 0.543 46 A N 1.560 124.356 122.820 -0.040 0.000 1.892 46 A HA -0.179 4.141 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 2.752 54.721 52.037 -0.112 0.000 0.631 46 A CB -1.360 17.457 19.000 -0.306 0.000 0.822 46 A HN 0.666 nan 8.150 nan 0.000 0.447 47 C N -0.905 118.372 119.300 -0.038 0.000 2.446 47 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 47 C C 2.374 177.374 174.990 0.016 0.000 1.275 47 C CA 1.005 60.018 59.018 -0.008 0.000 1.727 47 C CB -1.339 26.403 27.740 0.003 0.000 2.010 47 C HN 0.559 nan 8.230 nan 0.000 0.486 48 K N 1.180 121.598 120.400 0.030 0.000 2.280 48 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 48 K C 1.832 178.444 176.600 0.020 0.000 1.047 48 K CA 1.246 57.555 56.287 0.037 0.000 0.942 48 K CB -0.291 32.239 32.500 0.051 0.000 0.739 48 K HN 0.614 nan 8.250 nan 0.000 0.457 49 I N 1.037 121.611 120.570 0.006 0.000 2.142 49 I HA -0.319 3.851 4.170 -0.000 0.000 0.240 49 I C 2.184 178.304 176.117 0.004 0.000 1.078 49 I CA 1.452 62.751 61.300 -0.002 0.000 1.343 49 I CB -0.314 37.676 38.000 -0.015 0.000 1.046 49 I HN 0.100 nan 8.210 nan 0.000 0.405 50 I N 0.008 120.581 120.570 0.005 0.000 2.127 50 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 50 I C 2.656 178.784 176.117 0.017 0.000 1.075 50 I CA 1.368 62.675 61.300 0.011 0.000 1.334 50 I CB -0.657 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 0.969 120.783 119.800 0.023 0.000 2.297 51 Q HA -0.202 4.138 4.340 -0.000 0.000 0.208 51 Q C 1.421 177.433 176.000 0.021 0.000 0.981 51 Q CA 1.599 57.419 55.803 0.027 0.000 0.876 51 Q CB 0.206 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 -0.635 119.575 120.200 0.017 0.000 3.015 52 E HA -0.013 4.337 4.350 -0.000 0.000 0.334 52 E C 1.623 178.229 176.600 0.010 0.000 0.651 52 E CA -0.170 56.238 56.400 0.013 0.000 1.585 52 E CB 0.113 29.819 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 -0.147 4.173 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 1.697 57.989 56.287 0.007 0.000 0.945 53 K CB -0.990 31.513 32.500 0.005 0.000 0.728 53 K HN 0.137 nan 8.250 nan 0.000 0.462 54 T N 0.350 114.911 114.554 0.012 0.000 2.851 54 T HA 0.242 4.592 4.350 -0.000 0.000 0.298 54 T C 1.305 176.013 174.700 0.013 0.000 0.977 54 T CA 0.067 62.175 62.100 0.013 0.000 1.126 54 T CB 1.505 70.381 68.868 0.014 0.000 0.916 54 T HN 0.413 nan 8.240 nan 0.000 0.529 55 G N 2.368 111.175 108.800 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 0.322 175.229 174.900 0.013 0.000 1.148 55 G CA 0.430 45.537 45.100 0.012 0.000 0.795 55 G HN 0.540 nan 8.290 nan 0.000 0.526 56 Q N -0.520 119.289 119.800 0.015 0.000 2.413 56 Q HA 0.449 4.789 4.340 -0.000 0.000 0.276 56 Q C -0.473 175.541 176.000 0.023 0.000 1.099 56 Q CA -0.652 55.162 55.803 0.018 0.000 0.814 56 Q CB 1.757 30.506 28.738 0.019 0.000 1.379 56 Q HN 0.331 nan 8.270 nan 0.000 0.436 57 E N 2.660 122.877 120.200 0.027 0.000 2.390 57 E HA 0.031 4.381 4.350 -0.000 0.000 0.261 57 E C -1.433 175.190 176.600 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 -0.214 nan 4.420 nan 0.000 0.216 58 P C 1.461 178.790 177.300 0.049 0.000 1.150 58 P CA 1.011 64.132 63.100 0.036 0.000 0.843 58 P CB 0.176 31.893 31.700 0.027 0.000 0.787 59 L N 0.114 121.376 121.223 0.065 0.000 2.129 59 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 59 L C 2.188 179.109 176.870 0.085 0.000 1.087 59 L CA 1.984 56.873 54.840 0.081 0.000 0.757 59 L CB -1.095 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 -0.440 119.999 120.400 0.064 0.000 2.442 60 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 60 K C 0.486 177.143 176.600 0.096 0.000 1.042 60 K CA 0.379 56.704 56.287 0.063 0.000 0.958 60 K CB -0.315 32.208 32.500 0.039 0.000 0.766 60 K HN 0.230 nan 8.250 nan 0.000 0.474 61 V N 3.196 123.166 119.914 0.093 0.000 2.008 61 V HA -0.018 4.102 4.120 -0.000 0.000 0.262 61 V C 1.005 177.180 176.094 0.135 0.000 1.580 61 V CA -0.191 62.160 62.300 0.086 0.000 1.515 61 V CB -1.298 30.550 31.823 0.043 0.000 1.474 61 V HN 0.019 nan 8.190 nan 0.000 0.504 62 F N 2.860 122.809 119.950 -0.003 0.000 2.069 62 F HA 0.141 4.668 4.527 -0.000 0.000 0.287 62 F C 1.752 177.549 175.800 -0.005 0.000 1.369 62 F CA 0.741 58.740 58.000 -0.001 0.000 1.125 62 F CB 0.102 39.102 39.000 0.001 0.000 0.947 62 F HN 0.108 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 -0.071 4.249 4.320 -0.000 0.000 0.260 63 K C 1.295 177.836 176.600 -0.098 0.000 1.023 63 K CA 0.074 56.189 56.287 -0.287 0.000 1.194 63 K CB -0.152 32.233 32.500 -0.191 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 -0.133 4.207 4.340 -0.000 0.000 0.204 64 Q C 1.673 177.628 176.000 -0.074 0.000 0.975 64 Q CA 1.754 57.534 55.803 -0.038 0.000 0.866 64 Q CB -0.038 28.690 28.738 -0.017 0.000 0.915 64 Q HN 0.412 nan 8.270 nan 0.000 0.440 65 A N -0.498 122.262 122.820 -0.101 0.000 1.835 65 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 65 A C 2.217 179.731 177.584 -0.117 0.000 1.199 65 A CA 1.866 53.835 52.037 -0.113 0.000 0.615 65 A CB -1.133 17.791 19.000 -0.126 0.000 0.838 65 A HN 0.250 nan 8.150 nan 0.000 0.444 66 V N 0.863 120.709 119.914 -0.115 0.000 2.370 66 V HA -0.336 3.784 4.120 -0.000 0.000 0.252 66 V C 2.592 178.631 176.094 -0.093 0.000 1.068 66 V CA 2.721 64.963 62.300 -0.096 0.000 1.061 66 V CB -1.131 30.640 31.823 -0.087 0.000 0.656 66 V HN 0.822 nan 8.190 nan 0.000 0.455 67 E N 1.974 122.123 120.200 -0.085 0.000 2.023 67 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 67 E C 1.779 178.313 176.600 -0.110 0.000 1.003 67 E CA 2.240 58.594 56.400 -0.076 0.000 0.809 67 E CB -0.517 29.150 29.700 -0.054 0.000 0.755 67 E HN 0.696 nan 8.360 nan 0.000 0.449 68 N N -0.280 118.339 118.700 -0.134 0.000 2.461 68 N HA -0.012 4.728 4.740 -0.000 0.000 0.188 68 N C -0.162 175.170 175.510 -0.298 0.000 1.134 68 N CA 0.701 53.638 53.050 -0.189 0.000 0.878 68 N CB 1.048 39.432 38.487 -0.172 0.000 0.972 68 N HN 0.098 nan 8.380 nan 0.000 0.456 69 V N 0.595 120.352 119.914 -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 -0.306 61.793 62.300 -0.335 0.000 1.270 69 V CB 0.159 31.848 31.823 -0.223 0.000 1.486 69 V HN -0.023 nan 8.190 nan 0.000 0.638 70 K N 3.469 123.765 120.400 -0.172 0.000 2.606 70 K HA 0.369 4.689 4.320 -0.000 0.000 0.196 70 K C -2.465 174.087 176.600 -0.079 0.000 1.048 70 K CA -1.181 55.051 56.287 -0.092 0.000 1.017 70 K CB 2.129 34.588 32.500 -0.068 0.000 1.413 70 K HN 0.341 nan 8.250 nan 0.000 0.568 71 P HA 0.247 nan 4.420 nan 0.000 0.307 71 P C -0.127 177.175 177.300 0.004 0.000 1.306 71 P CA -0.386 62.697 63.100 -0.029 0.000 0.742 71 P CB 0.972 32.681 31.700 0.014 0.000 1.349 72 R N -1.740 118.771 120.500 0.018 0.000 2.509 72 R HA 0.312 4.652 4.340 -0.000 0.000 0.297 72 R C 0.369 176.697 176.300 0.047 0.000 0.951 72 R CA -0.086 56.030 56.100 0.026 0.000 1.103 72 R CB 0.209 30.517 30.300 0.013 0.000 1.283 72 R HN 0.363 nan 8.270 nan 0.000 0.534 73 M N 0.397 120.034 119.600 0.062 0.000 2.821 73 M HA 0.447 4.927 4.480 -0.000 0.000 0.294 73 M C -0.275 176.083 176.300 0.097 0.000 1.195 73 M CA -0.884 54.465 55.300 0.082 0.000 0.784 73 M CB 1.392 34.040 32.600 0.080 0.000 1.755 73 M HN 0.022 nan 8.290 nan 0.000 0.477 74 E N -0.861 119.400 120.200 0.103 0.000 2.402 74 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 74 E C -1.776 174.875 176.600 0.086 0.000 1.131 74 E CA -1.016 55.442 56.400 0.097 0.000 0.884 74 E CB 1.367 31.119 29.700 0.087 0.000 1.564 74 E HN 0.244 nan 8.360 nan 0.000 0.456 75 V N 1.098 121.050 119.914 0.064 0.000 2.370 75 V HA 0.587 4.707 4.120 -0.000 0.000 0.279 75 V C 0.110 176.230 176.094 0.043 0.000 1.029 75 V CA -0.301 62.029 62.300 0.050 0.000 0.870 75 V CB 0.560 32.398 31.823 0.024 0.000 0.984 75 V HN 0.576 nan 8.190 nan 0.000 0.451 76 R N 2.428 122.956 120.500 0.048 0.000 3.132 76 R HA 0.822 5.162 4.340 -0.000 0.000 0.257 76 R C -1.006 175.308 176.300 0.023 0.000 1.203 76 R CA -0.776 55.343 56.100 0.031 0.000 1.008 76 R CB 1.824 32.149 30.300 0.042 0.000 1.378 76 R HN 0.596 nan 8.270 nan 0.000 0.448 77 S N -0.282 115.419 115.700 0.003 0.000 2.565 77 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 77 S C -1.908 172.673 174.600 -0.033 0.000 1.153 77 S CA -0.759 57.437 58.200 -0.006 0.000 0.835 77 S CB 1.767 64.959 63.200 -0.014 0.000 1.122 77 S HN 0.530 nan 8.310 nan 0.000 0.462 78 R N 2.428 122.910 120.500 -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 -0.566 55.508 56.100 -0.044 0.000 0.959 78 R CB 1.307 31.595 30.300 -0.021 0.000 1.259 78 R HN 0.768 nan 8.270 nan 0.000 0.453 79 R N 1.833 122.310 120.500 -0.037 0.000 2.573 79 R HA 0.507 4.847 4.340 -0.000 0.000 0.272 79 R C 0.076 176.375 176.300 -0.002 0.000 1.009 79 R CA -0.462 55.620 56.100 -0.029 0.000 1.059 79 R CB 1.933 32.209 30.300 -0.040 0.000 1.112 79 R HN 0.452 nan 8.270 nan 0.000 0.517 80 V N -0.816 119.099 119.914 0.001 0.000 3.668 80 V HA 0.349 4.469 4.120 -0.000 0.000 0.199 80 V C 0.637 176.739 176.094 0.014 0.000 1.241 80 V CA 0.588 62.903 62.300 0.025 0.000 1.308 80 V CB 0.912 32.760 31.823 0.041 0.000 1.411 80 V HN 0.971 nan 8.190 nan 0.000 0.535 81 G N -1.172 107.629 108.800 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 0.352 175.246 174.900 -0.009 0.000 1.572 81 G CA 0.512 45.611 45.100 -0.001 0.000 1.037 81 G HN 1.103 nan 8.290 nan 0.000 0.487 82 G N -1.392 107.393 108.800 -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 1.373 46.452 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 -1.328 176.115 177.584 -0.235 0.000 1.176 83 A CA -0.479 51.434 52.037 -0.206 0.000 0.757 83 A CB 1.646 20.477 19.000 -0.282 0.000 1.337 83 A HN 0.465 nan 8.150 nan 0.000 0.423 84 N N 0.260 118.731 118.700 -0.383 0.000 2.504 84 N HA 0.423 5.163 4.740 -0.000 0.000 0.280 84 N C -2.293 173.017 175.510 -0.333 0.000 1.052 84 N CA 0.046 52.941 53.050 -0.259 0.000 0.887 84 N CB 0.986 39.381 38.487 -0.153 0.000 1.323 84 N HN 0.600 nan 8.380 nan 0.000 0.509 85 Y N 1.508 121.815 120.300 0.010 0.000 2.354 85 Y HA 0.207 4.757 4.550 -0.000 0.000 0.330 85 Y C 0.073 175.982 175.900 0.014 0.000 1.011 85 Y CA -1.056 57.059 58.100 0.026 0.000 1.099 85 Y CB 1.899 40.390 38.460 0.053 0.000 1.179 85 Y HN 0.290 nan 8.280 nan 0.000 0.442 86 Q N 2.824 122.760 119.800 0.227 0.000 2.264 86 Q HA 0.065 4.405 4.340 -0.000 0.000 0.296 86 Q C -0.684 175.392 176.000 0.127 0.000 1.103 86 Q CA 0.126 56.008 55.803 0.132 0.000 0.967 86 Q CB 0.503 29.313 28.738 0.119 0.000 1.090 86 Q HN 0.319 nan 8.270 nan 0.000 0.379 87 V N 6.971 126.913 119.914 0.046 0.000 2.277 87 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 87 V C -1.729 174.429 176.094 0.108 0.000 1.036 87 V CA -1.538 60.735 62.300 -0.045 0.000 0.821 87 V CB 0.616 32.256 31.823 -0.304 0.000 1.052 87 V HN 0.693 nan 8.190 nan 0.000 0.462 88 P HA 0.543 nan 4.420 nan 0.000 0.278 88 P C -0.608 176.848 177.300 0.260 0.000 1.258 88 P CA -0.292 62.937 63.100 0.215 0.000 0.811 88 P CB 1.932 33.746 31.700 0.189 0.000 1.063 89 M N -2.175 117.535 119.600 0.182 0.000 2.890 89 M HA 0.342 4.822 4.480 -0.000 0.000 0.523 89 M C -0.463 175.910 176.300 0.121 0.000 2.136 89 M CA -0.752 54.652 55.300 0.173 0.000 0.698 89 M CB 0.181 32.899 32.600 0.197 0.000 3.856 89 M HN 0.197 nan 8.290 nan 0.000 0.473 90 E N 1.871 122.139 120.200 0.112 0.000 2.608 90 E HA 0.276 4.626 4.350 -0.000 0.000 0.259 90 E C -1.396 175.249 176.600 0.076 0.000 0.951 90 E CA -0.005 56.446 56.400 0.086 0.000 0.945 90 E CB 0.603 30.354 29.700 0.084 0.000 0.916 90 E HN 0.364 nan 8.360 nan 0.000 0.477 91 V N 4.245 124.196 119.914 0.062 0.000 2.547 91 V HA 0.339 4.459 4.120 -0.000 0.000 0.299 91 V C -0.086 176.035 176.094 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 33.554 31.823 0.051 0.000 0.992 91 V HN 0.785 nan 8.190 nan 0.000 0.449 92 S N 4.271 119.996 115.700 0.042 0.000 2.513 92 S HA 0.547 5.017 4.470 -0.000 0.000 0.299 92 S C -1.820 172.796 174.600 0.028 0.000 1.087 92 S CA -1.521 56.700 58.200 0.034 0.000 1.012 92 S CB 2.180 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 -0.148 nan 4.420 nan 0.000 0.225 93 P C 1.361 178.669 177.300 0.014 0.000 1.148 93 P CA 0.649 63.757 63.100 0.014 0.000 0.779 93 P CB 0.106 31.812 31.700 0.011 0.000 0.780 94 R N 1.798 122.309 120.500 0.019 0.000 2.143 94 R HA -0.170 4.170 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 2.275 58.386 56.100 0.018 0.000 0.927 94 R CB -1.473 28.840 30.300 0.021 0.000 0.860 94 R HN 0.060 nan 8.270 nan 0.000 0.433 95 R N -0.553 119.961 120.500 0.024 0.000 2.173 95 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 95 R C 2.392 178.710 176.300 0.030 0.000 1.035 95 R CA 0.781 56.897 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 0.453 nan 8.270 nan 0.000 0.462 96 Q N 0.648 120.465 119.800 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 2.369 58.189 55.803 0.027 0.000 0.867 96 Q CB -0.153 28.593 28.738 0.013 0.000 0.911 96 Q HN 0.563 nan 8.270 nan 0.000 0.417 97 Q N 0.039 119.836 119.800 -0.004 0.000 2.030 97 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 97 Q C 2.026 178.016 176.000 -0.017 0.000 0.986 97 Q CA 1.970 57.759 55.803 -0.023 0.000 0.843 97 Q CB -0.348 28.379 28.738 -0.020 0.000 0.904 97 Q HN 0.149 nan 8.270 nan 0.000 0.420 98 S N 1.773 117.476 115.700 0.005 0.000 2.357 98 S HA -0.014 4.456 4.470 -0.000 0.000 0.221 98 S C 2.046 176.652 174.600 0.009 0.000 1.031 98 S CA 1.225 59.434 58.200 0.015 0.000 0.982 98 S CB -0.403 62.815 63.200 0.030 0.000 0.853 98 S HN 0.307 nan 8.310 nan 0.000 0.458 99 L N 1.642 122.884 121.223 0.032 0.000 2.191 99 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 99 L C 2.645 179.584 176.870 0.114 0.000 1.103 99 L CA 0.912 55.796 54.840 0.072 0.000 0.769 99 L CB -0.870 41.258 42.059 0.116 0.000 0.908 99 L HN 0.332 nan 8.230 nan 0.000 0.438 100 A N 0.162 123.007 122.820 0.041 0.000 2.225 100 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 100 A C 1.950 179.481 177.584 -0.089 0.000 1.164 100 A CA 1.176 53.210 52.037 -0.005 0.000 0.710 100 A CB -0.505 18.457 19.000 -0.062 0.000 0.780 100 A HN 0.502 nan 8.150 nan 0.000 0.473 101 L N -2.382 118.728 121.223 -0.187 0.000 2.766 101 L HA 0.253 4.593 4.340 -0.000 0.000 0.242 101 L C 2.047 178.622 176.870 -0.491 0.000 1.136 101 L CA -0.052 54.429 54.840 -0.598 0.000 0.933 101 L CB -0.101 41.402 42.059 -0.928 0.000 1.241 101 L HN 0.315 nan 8.230 nan 0.000 0.522 102 R N 0.819 121.259 120.500 -0.101 0.000 2.082 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.228 102 R C 2.118 178.399 176.300 -0.031 0.000 1.140 102 R CA 2.020 58.079 56.100 -0.068 0.000 0.920 102 R CB -0.244 29.961 30.300 -0.157 0.000 0.828 102 R HN 0.360 nan 8.270 nan 0.000 0.430 103 W N 1.395 122.640 121.300 -0.092 0.000 2.308 103 W HA -0.257 4.403 4.660 -0.000 0.000 0.301 103 W C 1.950 178.440 176.519 -0.048 0.000 1.220 103 W CA 1.068 58.379 57.345 -0.057 0.000 1.240 103 W CB -0.485 28.939 29.460 -0.060 0.000 1.142 103 W HN 0.270 nan 8.180 nan 0.000 0.521 104 L N -0.440 120.850 121.223 0.113 0.000 2.051 104 L HA -0.301 4.039 4.340 -0.000 0.000 0.214 104 L C 2.266 179.256 176.870 0.200 0.000 1.076 104 L CA 1.441 56.328 54.840 0.079 0.000 0.758 104 L CB -1.853 40.118 42.059 -0.147 0.000 0.890 104 L HN -0.185 nan 8.230 nan 0.000 0.433 105 V N 0.683 120.744 119.914 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 64.842 62.300 0.243 0.000 1.003 105 V CB -1.069 30.873 31.823 0.199 0.000 0.635 105 V HN 0.602 nan 8.190 nan 0.000 0.447 106 Q N 2.096 121.934 119.800 0.063 0.000 2.181 106 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 106 Q C 1.795 177.835 176.000 0.066 0.000 0.980 106 Q CA 2.192 58.017 55.803 0.036 0.000 0.862 106 Q CB -0.975 27.753 28.738 -0.018 0.000 0.905 106 Q HN 0.565 nan 8.270 nan 0.000 0.429 107 A N -0.135 122.746 122.820 0.101 0.000 2.252 107 A HA 0.538 4.858 4.320 -0.000 0.000 0.207 107 A C 1.627 179.262 177.584 0.085 0.000 1.194 107 A CA 0.636 52.733 52.037 0.099 0.000 0.809 107 A CB -0.298 18.775 19.000 0.123 0.000 0.814 107 A HN 0.515 nan 8.150 nan 0.000 0.482 108 A N -1.056 121.817 122.820 0.087 0.000 2.628 108 A HA 0.307 4.627 4.320 -0.000 0.000 0.267 108 A C 1.006 178.624 177.584 0.056 0.000 1.159 108 A CA 0.077 52.160 52.037 0.077 0.000 0.972 108 A CB 0.203 19.265 19.000 0.103 0.000 1.211 108 A HN 0.396 nan 8.150 nan 0.000 0.576 109 N N -0.559 118.171 118.700 0.050 0.000 2.984 109 N HA 0.041 4.781 4.740 -0.000 0.000 0.235 109 N C -0.006 175.522 175.510 0.030 0.000 1.025 109 N CA 0.084 53.156 53.050 0.036 0.000 1.173 109 N CB -0.406 38.099 38.487 0.031 0.000 1.615 109 N HN 0.154 nan 8.380 nan 0.000 0.560 110 Q N 2.169 121.986 119.800 0.028 0.000 2.580 110 Q HA 0.154 4.494 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 -0.324 28.426 28.738 0.020 0.000 1.617 110 Q HN 0.239 nan 8.270 nan 0.000 0.554 111 R N 1.982 122.498 120.500 0.027 0.000 2.564 111 R HA 0.312 4.652 4.340 -0.000 0.000 0.284 111 R C -1.901 174.415 176.300 0.028 0.000 1.031 111 R CA -1.467 54.650 56.100 0.028 0.000 0.904 111 R CB 1.501 31.825 30.300 0.039 0.000 1.199 111 R HN 0.162 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 0.349 63.464 63.100 0.025 0.000 0.883 112 P CB 0.570 32.279 31.700 0.015 0.000 1.519 113 E N 0.464 120.696 120.200 0.053 0.000 3.491 113 E HA 0.411 4.761 4.350 -0.000 0.000 0.337 113 E C 0.853 177.479 176.600 0.045 0.000 0.545 113 E CA -0.504 55.938 56.400 0.070 0.000 2.130 113 E CB 0.800 30.573 29.700 0.120 0.000 2.087 113 E HN 0.057 nan 8.360 nan 0.000 0.434 114 R N -0.082 120.441 120.500 0.040 0.000 3.460 114 R HA 0.465 4.805 4.340 -0.000 0.000 0.219 114 R C 0.061 176.372 176.300 0.018 0.000 1.633 114 R CA -0.917 55.197 56.100 0.023 0.000 0.940 114 R CB 0.018 30.326 30.300 0.013 0.000 1.845 114 R HN 0.036 nan 8.270 nan 0.000 0.528 115 R N 0.572 121.078 120.500 0.010 0.000 2.919 115 R HA -0.048 4.292 4.340 -0.000 0.000 0.271 115 R C 1.257 177.561 176.300 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 1.397 124.219 122.820 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 2.548 54.582 52.037 -0.005 0.000 0.638 116 A CB -1.443 17.551 19.000 -0.011 0.000 0.831 116 A HN 0.818 nan 8.150 nan 0.000 0.450 117 A N -0.734 122.076 122.820 -0.016 0.000 1.894 117 A HA -0.217 4.103 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 2.894 54.917 52.037 -0.023 0.000 0.660 117 A CB -1.446 17.547 19.000 -0.012 0.000 0.835 117 A HN 0.737 nan 8.150 nan 0.000 0.461 118 V N 0.108 120.006 119.914 -0.027 0.000 2.287 118 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 118 V C 2.621 178.709 176.094 -0.009 0.000 1.053 118 V CA 2.324 64.596 62.300 -0.047 0.000 1.027 118 V CB -1.009 30.790 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 -0.127 4.213 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 1.874 58.009 56.100 0.059 0.000 0.959 119 R CB -0.637 29.689 30.300 0.043 0.000 0.856 119 R HN 0.458 nan 8.270 nan 0.000 0.437 120 I N 1.095 121.669 120.570 0.007 0.000 2.091 120 I HA -0.328 3.842 4.170 -0.000 0.000 0.239 120 I C 2.793 178.913 176.117 0.006 0.000 1.061 120 I CA 1.603 62.894 61.300 -0.015 0.000 1.317 120 I CB -0.711 37.247 38.000 -0.070 0.000 1.031 120 I HN 0.168 nan 8.210 nan 0.000 0.401 121 A N -0.032 122.785 122.820 -0.005 0.000 1.859 121 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 121 A C 2.102 179.731 177.584 0.076 0.000 1.198 121 A CA 1.941 53.978 52.037 0.001 0.000 0.629 121 A CB -1.517 17.451 19.000 -0.054 0.000 0.830 121 A HN 0.558 nan 8.150 nan 0.000 0.446 122 H N -2.099 116.968 119.070 -0.005 0.000 2.566 122 H HA 0.021 4.577 4.556 -0.000 0.000 0.277 122 H C 1.422 176.751 175.328 0.000 0.000 1.046 122 H CA 0.659 56.706 56.048 -0.001 0.000 1.172 122 H CB 0.325 30.088 29.762 0.002 0.000 1.319 122 H HN 0.582 nan 8.280 nan 0.000 0.621 123 E N -0.830 119.435 120.200 0.109 0.000 2.489 123 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 123 E C 1.746 178.365 176.600 0.032 0.000 0.814 123 E CA -0.090 56.343 56.400 0.056 0.000 1.348 123 E CB 0.175 29.907 29.700 0.054 0.000 1.334 123 E HN 0.241 nan 8.360 nan 0.000 0.672 124 L N 0.637 121.876 121.223 0.027 0.000 1.971 124 L HA -0.186 4.154 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 1.947 56.793 54.840 0.010 0.000 0.758 124 L CB -0.508 41.552 42.059 0.002 0.000 0.889 124 L HN 0.285 nan 8.230 nan 0.000 0.433 125 M N 0.014 119.626 119.600 0.021 0.000 2.358 125 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 125 M C 0.227 176.530 176.300 0.005 0.000 1.064 125 M CA 1.556 56.865 55.300 0.016 0.000 1.093 125 M CB -0.229 32.389 32.600 0.031 0.000 1.401 125 M HN 0.149 nan 8.290 nan 0.000 0.440 126 D N 1.290 121.693 120.400 0.005 0.000 2.494 126 D HA 0.139 4.779 4.640 -0.000 0.000 0.249 126 D C 0.037 176.322 176.300 -0.025 0.000 1.223 126 D CA 0.295 54.289 54.000 -0.011 0.000 0.865 126 D CB 0.022 40.817 40.800 -0.008 0.000 0.974 126 D HN 0.334 nan 8.370 nan 0.000 0.491 127 A N -0.064 122.740 122.820 -0.027 0.000 3.105 127 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 127 A C 0.633 178.189 177.584 -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 0.222 nan 8.150 nan 0.000 0.497 128 A N -0.604 122.189 122.820 -0.045 0.000 1.681 128 A HA 0.477 4.797 4.320 -0.000 0.000 0.160 128 A C 1.355 178.911 177.584 -0.046 0.000 1.621 128 A CA 0.470 52.484 52.037 -0.040 0.000 1.937 128 A CB -0.141 18.845 19.000 -0.024 0.000 1.902 128 A HN 0.151 nan 8.150 nan 0.000 1.132 129 E N 0.414 120.592 120.200 -0.037 0.000 2.000 129 E HA 0.111 4.461 4.350 -0.000 0.000 0.199 129 E C 0.920 177.491 176.600 -0.048 0.000 1.011 129 E CA 1.807 58.185 56.400 -0.037 0.000 0.836 129 E CB -0.400 29.283 29.700 -0.028 0.000 0.778 129 E HN 1.178 nan 8.360 nan 0.000 0.462 130 G N 1.252 110.024 108.800 -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 -0.893 173.982 174.900 -0.042 0.000 3.868 130 G CA -0.341 44.726 45.100 -0.055 0.000 0.522 130 G HN 0.126 nan 8.290 nan 0.000 0.295 131 K N 0.339 120.716 120.400 -0.038 0.000 2.394 131 K HA 0.884 5.204 4.320 -0.000 0.000 0.260 131 K C 0.659 177.242 176.600 -0.028 0.000 0.967 131 K CA -0.526 55.742 56.287 -0.032 0.000 0.855 131 K CB 2.497 34.976 32.500 -0.035 0.000 1.101 131 K HN 1.383 nan 8.250 nan 0.000 0.433 132 G N 1.808 110.597 108.800 -0.018 0.000 2.253 132 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.190 132 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.190 132 G C 0.263 175.179 174.900 0.026 0.000 1.274 132 G CA -0.257 44.841 45.100 -0.002 0.000 1.275 132 G HN 0.742 nan 8.290 nan 0.000 0.518 133 G N -0.112 108.725 108.800 0.060 0.000 2.727 133 G HA2 0.630 4.590 3.960 -0.000 0.000 0.207 133 G HA3 0.630 4.590 3.960 -0.000 0.000 0.207 133 G C 1.598 176.630 174.900 0.219 0.000 1.060 133 G CA 2.010 47.188 45.100 0.130 0.000 0.814 133 G HN 1.662 nan 8.290 nan 0.000 0.576 134 A N 1.030 123.917 122.820 0.111 0.000 1.904 134 A HA 0.078 4.398 4.320 -0.000 0.000 0.207 134 A C 2.423 179.760 177.584 -0.412 0.000 1.231 134 A CA 2.066 54.053 52.037 -0.082 0.000 0.655 134 A CB -1.099 17.845 19.000 -0.094 0.000 0.875 134 A HN 0.376 nan 8.150 nan 0.000 0.478 135 V N 1.026 120.761 119.914 -0.300 0.000 2.453 135 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 135 V C 2.603 178.586 176.094 -0.186 0.000 1.068 135 V CA 2.383 64.510 62.300 -0.288 0.000 1.070 135 V CB -0.916 30.801 31.823 -0.177 0.000 0.664 135 V HN 0.575 nan 8.190 nan 0.000 0.461 136 K N 1.213 121.561 120.400 -0.087 0.000 1.971 136 K HA -0.231 4.089 4.320 -0.000 0.000 0.221 136 K C 2.180 178.800 176.600 0.034 0.000 1.050 136 K CA 2.087 58.365 56.287 -0.013 0.000 0.967 136 K CB -0.459 32.057 32.500 0.027 0.000 0.733 136 K HN 0.444 nan 8.250 nan 0.000 0.445 137 K N 0.976 121.469 120.400 0.154 0.000 2.152 137 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 137 K C 2.183 179.006 176.600 0.371 0.000 1.048 137 K CA 1.277 57.772 56.287 0.346 0.000 0.933 137 K CB -0.138 32.728 32.500 0.609 0.000 0.721 137 K HN 0.210 nan 8.250 nan 0.000 0.447 138 K N 2.069 122.447 120.400 -0.038 0.000 2.026 138 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 138 K C 1.542 178.073 176.600 -0.114 0.000 1.048 138 K CA 1.838 57.885 56.287 -0.399 0.000 0.929 138 K CB -0.008 31.920 32.500 -0.953 0.000 0.713 138 K HN 0.202 nan 8.250 nan 0.000 0.439 139 E N 0.647 120.786 120.200 -0.100 0.000 2.204 139 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 139 E C 1.817 178.422 176.600 0.008 0.000 0.989 139 E CA 1.122 57.492 56.400 -0.050 0.000 0.824 139 E CB 0.009 29.677 29.700 -0.054 0.000 0.756 139 E HN 0.402 nan 8.360 nan 0.000 0.477 140 D N 0.531 120.960 120.400 0.048 0.000 2.097 140 D HA -0.143 4.497 4.640 -0.000 0.000 0.195 140 D C 2.103 178.451 176.300 0.080 0.000 0.989 140 D CA 1.167 55.207 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 0.061 nan 8.370 nan 0.000 0.456 141 V N 1.754 121.748 119.914 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 1.636 64.020 62.300 0.140 0.000 1.084 141 V CB -0.657 31.312 31.823 0.244 0.000 0.676 141 V HN 0.231 nan 8.190 nan 0.000 0.469 142 E N 0.098 120.331 120.200 0.055 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 0.637 57.053 56.400 0.026 0.000 0.818 142 E CB -0.209 29.491 29.700 -0.001 0.000 0.758 142 E HN 0.556 nan 8.360 nan 0.000 0.467 143 R N 0.435 120.945 120.500 0.018 0.000 2.285 143 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 143 R C 0.683 176.987 176.300 0.007 0.000 1.068 143 R CA 0.485 56.589 56.100 0.007 0.000 1.004 143 R CB 0.025 30.330 30.300 0.008 0.000 0.873 143 R HN 0.147 nan 8.270 nan 0.000 0.467 144 M N 0.602 120.217 119.600 0.024 0.000 3.663 144 M HA 0.196 4.676 4.480 -0.000 0.000 0.198 144 M C 0.193 176.504 176.300 0.018 0.000 1.365 144 M CA -0.020 55.296 55.300 0.028 0.000 1.595 144 M CB -0.691 31.942 32.600 0.055 0.000 1.120 144 M HN 0.054 nan 8.290 nan 0.000 0.522 145 A N -0.306 122.506 122.820 -0.013 0.000 3.891 145 A HA 0.819 5.139 4.320 -0.000 0.000 0.173 145 A C 0.781 178.315 177.584 -0.082 0.000 0.735 145 A CA -0.145 51.867 52.037 -0.041 0.000 0.892 145 A CB 0.931 19.915 19.000 -0.028 0.000 1.601 145 A HN 0.379 nan 8.150 nan 0.000 0.796 146 E N -1.726 118.420 120.200 -0.091 0.000 3.437 146 E HA -0.334 4.016 4.350 -0.000 0.000 0.407 146 E C 1.189 177.694 176.600 -0.159 0.000 1.489 146 E CA 2.036 58.374 56.400 -0.102 0.000 1.375 146 E CB -2.002 27.654 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 0.098 4.418 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 0.787 52.714 52.037 -0.183 0.000 1.036 147 A CB -0.494 18.434 19.000 -0.119 0.000 0.917 147 A HN 0.370 nan 8.150 nan 0.000 0.519 148 N N -1.320 117.146 118.700 -0.391 0.000 2.072 148 N HA 0.008 4.748 4.740 -0.000 0.000 0.246 148 N C 1.419 176.570 175.510 -0.598 0.000 1.215 148 N CA -0.011 52.711 53.050 -0.546 0.000 0.799 148 N CB -0.067 38.369 38.487 -0.086 0.000 1.407 148 N HN 0.531 nan 8.380 nan 0.000 0.489 149 R N 1.633 121.943 120.500 -0.318 0.000 2.249 149 R HA 0.066 4.406 4.340 -0.000 0.000 0.230 149 R C 1.593 177.784 176.300 -0.181 0.000 1.121 149 R CA 1.177 57.167 56.100 -0.183 0.000 0.997 149 R CB 0.051 30.283 30.300 -0.115 0.000 0.867 149 R HN 0.134 nan 8.270 nan 0.000 0.465 150 A N -0.023 122.602 122.820 -0.324 0.000 2.066 150 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 150 A C 0.535 178.131 177.584 0.021 0.000 1.157 150 A CA 0.387 52.342 52.037 -0.136 0.000 0.670 150 A CB -0.220 18.691 19.000 -0.147 0.000 0.804 150 A HN 0.445 nan 8.150 nan 0.000 0.453 151 Y N -0.301 120.023 120.300 0.039 0.000 2.734 151 Y HA 0.381 4.931 4.550 -0.000 0.000 0.353 151 Y C 1.308 177.225 175.900 0.028 0.000 1.244 151 Y CA -0.433 57.679 58.100 0.019 0.000 1.950 151 Y CB -0.233 38.265 38.460 0.064 0.000 2.028 151 Y HN 0.322 nan 8.280 nan 0.000 0.421 152 A N 0.604 123.507 122.820 0.138 0.000 1.878 152 A HA -0.032 4.288 4.320 -0.000 0.000 0.201 152 A C 1.930 179.577 177.584 0.106 0.000 1.831 152 A CA 0.199 52.309 52.037 0.122 0.000 1.050 152 A CB -0.371 18.694 19.000 0.109 0.000 1.063 152 A HN 0.658 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 0.925 56.972 56.048 -0.002 0.000 1.327 153 H CB -1.078 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 2.172 122.004 120.300 -0.781 0.000 2.730 154 Y HA 0.059 4.609 4.550 0.000 0.000 0.354 154 Y C 1.220 176.859 175.900 -0.435 0.000 1.139 154 Y CA -0.481 57.190 58.100 -0.714 0.000 1.516 154 Y CB 0.435 38.379 38.460 -0.860 0.000 1.204 154 Y HN 0.206 nan 8.280 nan 0.000 0.520 155 R N 2.362 122.767 120.500 -0.159 0.000 2.287 155 R HA -0.010 4.330 4.340 -0.000 0.000 0.197 155 R C -0.320 176.081 176.300 0.170 0.000 0.900 155 R CA -0.230 55.878 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