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 2w4u_1_2 DATA FIRST_RESID 3 DATA SEQUENCE EEKKRRAATA RRQHLKSAML QLAVTEIEKE AAAKEVEKQN YLAEHSPPLS DATA SEQUENCE LPGSMQELQE LSKKLHAKID SVDEERYDTE VKLQKTIKEL EDLSQKLFDL DATA SEQUENCE RGKFKRPPLR RVRMSADAML RALLGSKHKV NMDLRANLKQ V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 -0.000 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 3 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 4 E N 0.686 120.886 120.200 -0.000 0.000 2.170 4 E HA -0.320 4.030 4.350 -0.000 0.000 0.214 4 E C 1.109 177.709 176.600 -0.000 0.000 1.344 4 E CA 1.547 57.947 56.400 0.000 0.000 0.714 4 E CB -0.907 28.793 29.700 0.001 0.000 1.112 4 E HN 0.420 nan 8.360 nan 0.000 0.350 5 K N 1.953 122.353 120.400 -0.001 0.000 2.103 5 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 5 K C 1.636 178.235 176.600 -0.001 0.000 1.048 5 K CA 2.133 58.420 56.287 -0.001 0.000 0.930 5 K CB -0.269 32.230 32.500 -0.001 0.000 0.716 5 K HN 0.502 nan 8.250 nan 0.000 0.444 6 K N 2.095 122.494 120.400 -0.001 0.000 2.228 6 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 6 K C 2.025 178.625 176.600 -0.001 0.000 1.051 6 K CA 0.629 56.914 56.287 -0.002 0.000 0.960 6 K CB -0.415 32.084 32.500 -0.003 0.000 0.743 6 K HN 0.169 nan 8.250 nan 0.000 0.458 7 R N 1.172 121.672 120.500 -0.000 0.000 2.198 7 R HA -0.193 4.147 4.340 -0.000 0.000 0.258 7 R C 1.850 178.151 176.300 0.002 0.000 1.173 7 R CA 1.762 57.862 56.100 0.001 0.000 0.991 7 R CB -0.092 30.209 30.300 0.002 0.000 0.879 7 R HN 0.148 nan 8.270 nan 0.000 0.460 8 R N -0.094 120.407 120.500 0.001 0.000 2.117 8 R HA -0.098 4.242 4.340 -0.000 0.000 0.243 8 R C 2.204 178.505 176.300 0.002 0.000 1.143 8 R CA 1.776 57.877 56.100 0.002 0.000 0.968 8 R CB -0.558 29.742 30.300 0.000 0.000 0.863 8 R HN 0.383 nan 8.270 nan 0.000 0.444 9 A N 0.085 122.905 122.820 -0.001 0.000 2.015 9 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 9 A C 2.250 179.835 177.584 0.001 0.000 1.163 9 A CA 1.468 53.503 52.037 -0.004 0.000 0.646 9 A CB -0.694 18.301 19.000 -0.009 0.000 0.806 9 A HN 0.373 nan 8.150 nan 0.000 0.448 10 A N 0.172 122.994 122.820 0.004 0.000 1.858 10 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 10 A C 2.513 180.105 177.584 0.014 0.000 1.190 10 A CA 2.775 54.816 52.037 0.008 0.000 0.617 10 A CB -1.576 17.427 19.000 0.007 0.000 0.827 10 A HN 0.769 nan 8.150 nan 0.000 0.443 11 T N -1.493 113.069 114.554 0.013 0.000 2.652 11 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 11 T C 1.997 176.712 174.700 0.024 0.000 1.039 11 T CA 2.216 64.326 62.100 0.016 0.000 1.153 11 T CB -0.983 67.892 68.868 0.013 0.000 0.863 11 T HN 0.786 nan 8.240 nan 0.000 0.428 12 A N 2.054 124.888 122.820 0.022 0.000 1.997 12 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 12 A C 2.564 180.183 177.584 0.058 0.000 1.172 12 A CA 1.666 53.722 52.037 0.032 0.000 0.645 12 A CB -0.718 18.291 19.000 0.015 0.000 0.813 12 A HN 0.379 nan 8.150 nan 0.000 0.454 13 R N -0.452 120.076 120.500 0.047 0.000 2.070 13 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 13 R C 2.346 178.701 176.300 0.092 0.000 1.138 13 R CA 1.728 57.874 56.100 0.076 0.000 0.936 13 R CB -0.668 29.659 30.300 0.045 0.000 0.839 13 R HN 0.617 nan 8.270 nan 0.000 0.429 14 R N 0.313 120.845 120.500 0.053 0.000 2.119 14 R HA -0.193 4.147 4.340 -0.000 0.000 0.246 14 R C 2.326 178.650 176.300 0.040 0.000 1.146 14 R CA 1.732 57.855 56.100 0.039 0.000 0.962 14 R CB -0.150 30.165 30.300 0.025 0.000 0.863 14 R HN 0.281 nan 8.270 nan 0.000 0.442 15 Q N -0.521 119.309 119.800 0.050 0.000 2.020 15 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 15 Q C 2.050 178.083 176.000 0.055 0.000 0.982 15 Q CA 1.768 57.598 55.803 0.044 0.000 0.838 15 Q CB -0.835 27.931 28.738 0.048 0.000 0.899 15 Q HN 0.525 nan 8.270 nan 0.000 0.423 16 H N 0.721 119.792 119.070 0.002 0.000 2.394 16 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 16 H C 1.968 177.297 175.328 0.002 0.000 1.113 16 H CA 1.705 57.754 56.048 0.001 0.000 1.277 16 H CB -0.190 29.573 29.762 0.001 0.000 1.370 16 H HN 0.112 nan 8.280 nan 0.000 0.506 17 L N -0.167 121.039 121.223 -0.030 0.000 2.044 17 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 17 L C 2.557 179.380 176.870 -0.078 0.000 1.075 17 L CA 1.338 56.133 54.840 -0.075 0.000 0.747 17 L CB -0.351 41.710 42.059 0.004 0.000 0.903 17 L HN 0.264 nan 8.230 nan 0.000 0.435 18 K N -0.372 120.005 120.400 -0.038 0.000 2.044 18 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 18 K C 2.319 178.889 176.600 -0.051 0.000 1.049 18 K CA 1.871 58.139 56.287 -0.031 0.000 0.927 18 K CB -0.342 32.150 32.500 -0.012 0.000 0.713 18 K HN 0.101 nan 8.250 nan 0.000 0.443 19 S N 0.150 115.808 115.700 -0.070 0.000 2.423 19 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 19 S C 1.890 176.423 174.600 -0.112 0.000 1.014 19 S CA 0.975 59.128 58.200 -0.078 0.000 0.965 19 S CB -0.102 63.054 63.200 -0.072 0.000 0.785 19 S HN 0.384 nan 8.310 nan 0.000 0.495 20 A N 0.885 123.603 122.820 -0.170 0.000 2.014 20 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 20 A C 2.114 179.645 177.584 -0.088 0.000 1.163 20 A CA 0.956 52.895 52.037 -0.163 0.000 0.652 20 A CB -0.409 18.461 19.000 -0.217 0.000 0.808 20 A HN 0.602 nan 8.150 nan 0.000 0.449 21 M N -0.655 118.903 119.600 -0.070 0.000 2.073 21 M HA -0.008 4.472 4.480 -0.000 0.000 0.259 21 M C 2.120 178.399 176.300 -0.034 0.000 1.079 21 M CA 1.317 56.592 55.300 -0.042 0.000 1.131 21 M CB -0.567 32.015 32.600 -0.031 0.000 1.316 21 M HN 0.331 nan 8.290 nan 0.000 0.415 22 L N -0.003 121.201 121.223 -0.032 0.000 1.990 22 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 22 L C 2.669 179.524 176.870 -0.025 0.000 1.072 22 L CA 1.722 56.547 54.840 -0.023 0.000 0.755 22 L CB -0.924 41.123 42.059 -0.021 0.000 0.889 22 L HN 0.464 nan 8.230 nan 0.000 0.432 23 Q N 0.054 119.834 119.800 -0.034 0.000 2.173 23 Q HA -0.273 4.067 4.340 -0.000 0.000 0.208 23 Q C 2.367 178.352 176.000 -0.025 0.000 0.989 23 Q CA 1.765 57.550 55.803 -0.030 0.000 0.872 23 Q CB -0.134 28.579 28.738 -0.041 0.000 0.909 23 Q HN 0.520 nan 8.270 nan 0.000 0.420 24 L N -0.345 120.862 121.223 -0.028 0.000 2.027 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 24 L C 2.294 179.155 176.870 -0.015 0.000 1.074 24 L CA 1.231 56.058 54.840 -0.021 0.000 0.745 24 L CB -0.516 41.529 42.059 -0.022 0.000 0.898 24 L HN 0.344 nan 8.230 nan 0.000 0.433 25 A N -0.438 122.373 122.820 -0.015 0.000 1.852 25 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 25 A C 2.324 179.903 177.584 -0.008 0.000 1.215 25 A CA 2.468 54.499 52.037 -0.010 0.000 0.641 25 A CB -1.490 17.504 19.000 -0.010 0.000 0.838 25 A HN 0.356 nan 8.150 nan 0.000 0.450 26 V N -0.594 119.314 119.914 -0.009 0.000 2.277 26 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 26 V C 2.600 178.690 176.094 -0.006 0.000 1.067 26 V CA 3.313 65.609 62.300 -0.007 0.000 1.047 26 V CB -0.878 30.941 31.823 -0.008 0.000 0.649 26 V HN 0.721 nan 8.190 nan 0.000 0.447 27 T N -1.790 112.759 114.554 -0.007 0.000 2.962 27 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 27 T C 1.659 176.356 174.700 -0.005 0.000 1.088 27 T CA 1.702 63.799 62.100 -0.006 0.000 1.127 27 T CB -0.157 68.707 68.868 -0.007 0.000 0.883 27 T HN 0.686 nan 8.240 nan 0.000 0.493 28 E N 0.102 120.299 120.200 -0.005 0.000 2.190 28 E HA 0.187 4.537 4.350 -0.000 0.000 0.191 28 E C 1.886 178.484 176.600 -0.003 0.000 0.978 28 E CA 0.264 56.662 56.400 -0.004 0.000 0.839 28 E CB -0.287 29.410 29.700 -0.005 0.000 0.787 28 E HN 0.506 nan 8.360 nan 0.000 0.473 29 I N 1.487 122.054 120.570 -0.004 0.000 2.163 29 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 29 I C 2.020 178.136 176.117 -0.002 0.000 1.085 29 I CA 1.918 63.216 61.300 -0.003 0.000 1.347 29 I CB -0.111 37.887 38.000 -0.003 0.000 1.044 29 I HN 0.256 nan 8.210 nan 0.000 0.408 30 E N 0.048 120.247 120.200 -0.002 0.000 2.274 30 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 30 E C 1.969 178.568 176.600 -0.001 0.000 0.996 30 E CA 0.559 56.959 56.400 -0.001 0.000 0.840 30 E CB -0.240 29.460 29.700 -0.001 0.000 0.772 30 E HN 0.447 nan 8.360 nan 0.000 0.491 31 K N 1.210 121.610 120.400 -0.001 0.000 1.985 31 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 31 K C 2.267 178.867 176.600 0.001 0.000 1.047 31 K CA 1.589 57.876 56.287 0.000 0.000 0.932 31 K CB -0.167 32.333 32.500 0.000 0.000 0.716 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 E N 0.807 121.007 120.200 -0.000 0.000 2.085 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 32 E C 1.901 178.500 176.600 -0.000 0.000 0.994 32 E CA 1.154 57.554 56.400 -0.000 0.000 0.801 32 E CB -0.034 29.665 29.700 -0.001 0.000 0.743 32 E HN 0.300 nan 8.360 nan 0.000 0.453 33 A N 1.429 124.248 122.820 -0.001 0.000 1.841 33 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 33 A C 2.471 180.055 177.584 0.000 0.000 1.199 33 A CA 2.360 54.396 52.037 -0.001 0.000 0.621 33 A CB -1.121 17.878 19.000 -0.002 0.000 0.835 33 A HN 0.445 nan 8.150 nan 0.000 0.445 34 A N -0.390 122.431 122.820 0.002 0.000 1.877 34 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 34 A C 2.564 180.151 177.584 0.006 0.000 1.186 34 A CA 2.409 54.449 52.037 0.004 0.000 0.620 34 A CB -1.239 17.764 19.000 0.004 0.000 0.822 34 A HN 1.229 nan 8.150 nan 0.000 0.443 35 A N -0.186 122.638 122.820 0.006 0.000 1.892 35 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 35 A C 2.069 179.658 177.584 0.009 0.000 1.188 35 A CA 2.604 54.646 52.037 0.008 0.000 0.631 35 A CB -0.567 18.437 19.000 0.007 0.000 0.822 35 A HN 0.503 nan 8.150 nan 0.000 0.447 36 K N -0.286 120.116 120.400 0.005 0.000 2.015 36 K HA -0.258 4.062 4.320 -0.000 0.000 0.216 36 K C 2.027 178.630 176.600 0.006 0.000 1.052 36 K CA 2.187 58.474 56.287 0.002 0.000 0.937 36 K CB -0.336 32.161 32.500 -0.005 0.000 0.719 36 K HN 0.483 nan 8.250 nan 0.000 0.446 37 E N -0.143 120.061 120.200 0.006 0.000 2.086 37 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 37 E C 1.734 178.347 176.600 0.022 0.000 1.012 37 E CA 1.915 58.322 56.400 0.011 0.000 0.812 37 E CB -0.302 29.404 29.700 0.010 0.000 0.743 37 E HN 0.181 nan 8.360 nan 0.000 0.453 38 V N 1.182 121.108 119.914 0.021 0.000 2.282 38 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 38 V C 2.215 178.333 176.094 0.041 0.000 1.057 38 V CA 2.448 64.765 62.300 0.027 0.000 1.032 38 V CB -0.711 31.125 31.823 0.022 0.000 0.645 38 V HN 0.368 nan 8.190 nan 0.000 0.447 39 E N 0.042 120.265 120.200 0.039 0.000 2.118 39 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 39 E C 2.291 178.943 176.600 0.087 0.000 0.992 39 E CA 1.413 57.847 56.400 0.057 0.000 0.804 39 E CB -0.239 29.485 29.700 0.039 0.000 0.741 39 E HN 0.574 nan 8.360 nan 0.000 0.458 40 K N 0.630 121.065 120.400 0.058 0.000 2.097 40 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 40 K C 2.053 178.729 176.600 0.126 0.000 1.049 40 K CA 1.104 57.433 56.287 0.069 0.000 0.933 40 K CB 0.209 32.724 32.500 0.024 0.000 0.717 40 K HN -0.012 nan 8.250 nan 0.000 0.442 41 Q N 0.233 120.088 119.800 0.091 0.000 2.331 41 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 41 Q C 1.285 177.339 176.000 0.091 0.000 0.944 41 Q CA 1.006 56.861 55.803 0.086 0.000 0.892 41 Q CB -0.067 28.702 28.738 0.052 0.000 0.983 41 Q HN 0.502 nan 8.270 nan 0.000 0.482 42 N N -0.559 118.201 118.700 0.100 0.000 2.220 42 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 42 N C 1.643 177.218 175.510 0.108 0.000 1.023 42 N CA 0.552 53.648 53.050 0.078 0.000 0.856 42 N CB -0.166 38.363 38.487 0.069 0.000 0.997 42 N HN 0.157 nan 8.380 nan 0.000 0.429 43 Y N 2.451 122.790 120.300 0.064 0.000 2.053 43 Y HA -0.194 4.356 4.550 -0.000 0.000 0.277 43 Y C 1.987 177.999 175.900 0.188 0.000 1.159 43 Y CA 1.513 59.701 58.100 0.147 0.000 1.125 43 Y CB -0.429 38.112 38.460 0.136 0.000 0.969 43 Y HN -0.017 nan 8.280 nan 0.000 0.492 44 L N -0.004 121.406 121.223 0.312 0.000 2.191 44 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 44 L C 2.798 179.690 176.870 0.037 0.000 1.103 44 L CA 0.846 55.793 54.840 0.178 0.000 0.769 44 L CB -1.067 41.108 42.059 0.193 0.000 0.908 44 L HN 0.425 nan 8.230 nan 0.000 0.438 45 A N 1.150 123.983 122.820 0.021 0.000 1.917 45 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 45 A C 2.180 179.713 177.584 -0.084 0.000 1.182 45 A CA 2.162 54.187 52.037 -0.021 0.000 0.633 45 A CB -0.343 18.650 19.000 -0.012 0.000 0.819 45 A HN 0.672 nan 8.150 nan 0.000 0.448 46 E N -2.433 117.657 120.200 -0.184 0.000 2.251 46 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 46 E C 1.430 177.822 176.600 -0.348 0.000 0.964 46 E CA 0.379 56.612 56.400 -0.279 0.000 0.868 46 E CB -0.454 29.026 29.700 -0.367 0.000 0.828 46 E HN 0.693 nan 8.360 nan 0.000 0.481 47 H N 0.820 119.742 119.070 -0.247 0.000 2.559 47 H HA 0.170 4.726 4.556 -0.000 0.000 0.273 47 H C 0.307 175.564 175.328 -0.118 0.000 1.000 47 H CA 1.007 56.913 56.048 -0.237 0.000 1.195 47 H CB 0.716 30.216 29.762 -0.437 0.000 1.368 47 H HN 0.094 nan 8.280 nan 0.000 0.592 48 S N 0.490 116.185 115.700 -0.009 0.000 2.891 48 S HA 0.222 4.692 4.470 -0.000 0.000 0.141 48 S C -2.964 171.634 174.600 -0.003 0.000 0.993 48 S CA -0.943 57.261 58.200 0.008 0.000 1.051 48 S CB 0.174 63.396 63.200 0.037 0.000 1.657 48 S HN -0.075 nan 8.310 nan 0.000 0.482 49 P HA 0.336 nan 4.420 nan 0.000 0.272 49 P C -2.600 174.695 177.300 -0.008 0.000 1.223 49 P CA -0.985 62.102 63.100 -0.021 0.000 0.784 49 P CB -0.194 31.484 31.700 -0.036 0.000 0.923 50 P HA -0.089 nan 4.420 nan 0.000 0.238 50 P C -0.017 177.283 177.300 -0.001 0.000 1.090 50 P CA 0.371 63.471 63.100 -0.001 0.000 0.944 50 P CB -0.273 31.426 31.700 -0.002 0.000 0.881 51 L N 2.666 123.890 121.223 0.002 0.000 2.529 51 L HA 0.054 4.394 4.340 -0.000 0.000 0.287 51 L C 0.363 177.234 176.870 0.002 0.000 1.241 51 L CA 0.767 55.609 54.840 0.003 0.000 0.857 51 L CB 0.465 42.528 42.059 0.007 0.000 1.113 51 L HN 0.243 nan 8.230 nan 0.000 0.504 52 S N 5.818 121.519 115.700 0.001 0.000 2.524 52 S HA 0.360 4.830 4.470 -0.000 0.000 0.227 52 S C -0.609 173.992 174.600 0.002 0.000 1.304 52 S CA -1.057 57.143 58.200 0.001 0.000 1.185 52 S CB 0.206 63.405 63.200 -0.001 0.000 1.104 52 S HN 0.581 nan 8.310 nan 0.000 0.475 53 L N 3.341 124.566 121.223 0.003 0.000 2.628 53 L HA 0.311 4.651 4.340 -0.000 0.000 0.274 53 L C -2.055 174.817 176.870 0.003 0.000 1.209 53 L CA -0.775 54.067 54.840 0.004 0.000 0.930 53 L CB -1.758 40.304 42.059 0.005 0.000 1.183 53 L HN 0.308 nan 8.230 nan 0.000 0.492 54 P HA 0.134 nan 4.420 nan 0.000 0.293 54 P C 1.115 178.416 177.300 0.001 0.000 1.285 54 P CA 0.237 63.338 63.100 0.002 0.000 0.775 54 P CB 0.205 31.906 31.700 0.002 0.000 1.351 55 G N -0.926 107.874 108.800 0.001 0.000 2.529 55 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.167 55 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.167 55 G C 0.880 175.780 174.900 0.001 0.000 1.615 55 G CA 1.766 46.867 45.100 0.000 0.000 0.885 55 G HN 0.582 nan 8.290 nan 0.000 0.394 56 S N -1.372 114.329 115.700 0.000 0.000 3.770 56 S HA 0.103 4.573 4.470 -0.000 0.000 0.238 56 S C 2.085 176.685 174.600 -0.000 0.000 1.143 56 S CA 0.808 59.008 58.200 0.000 0.000 0.869 56 S CB -0.395 62.805 63.200 -0.000 0.000 1.057 56 S HN 0.520 nan 8.310 nan 0.000 0.507 57 M N 1.773 121.373 119.600 -0.001 0.000 2.987 57 M HA 0.207 4.687 4.480 -0.000 0.000 0.270 57 M C 2.326 178.625 176.300 -0.002 0.000 1.241 57 M CA 1.115 56.414 55.300 -0.002 0.000 1.051 57 M CB -1.057 31.541 32.600 -0.002 0.000 1.011 57 M HN 0.209 nan 8.290 nan 0.000 0.566 58 Q N 0.621 120.420 119.800 -0.002 0.000 2.135 58 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 58 Q C 2.152 178.151 176.000 -0.001 0.000 0.981 58 Q CA 2.118 57.920 55.803 -0.002 0.000 0.856 58 Q CB -0.108 28.629 28.738 -0.002 0.000 0.902 58 Q HN 0.655 nan 8.270 nan 0.000 0.425 59 E N 0.546 120.746 120.200 -0.000 0.000 2.021 59 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 59 E C 2.084 178.686 176.600 0.002 0.000 1.015 59 E CA 1.335 57.735 56.400 0.001 0.000 0.824 59 E CB -0.925 28.776 29.700 0.001 0.000 0.762 59 E HN 0.392 nan 8.360 nan 0.000 0.454 60 L N 0.909 122.133 121.223 0.002 0.000 2.051 60 L HA -0.266 4.074 4.340 -0.000 0.000 0.214 60 L C 3.009 179.881 176.870 0.003 0.000 1.076 60 L CA 2.031 56.873 54.840 0.004 0.000 0.758 60 L CB -0.712 41.348 42.059 0.003 0.000 0.890 60 L HN 0.231 nan 8.230 nan 0.000 0.433 61 Q N -0.368 119.432 119.800 -0.000 0.000 2.020 61 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 61 Q C 2.150 178.149 176.000 -0.002 0.000 0.982 61 Q CA 1.592 57.392 55.803 -0.004 0.000 0.838 61 Q CB -0.135 28.599 28.738 -0.008 0.000 0.899 61 Q HN 0.347 nan 8.270 nan 0.000 0.423 62 E N 1.019 121.219 120.200 0.000 0.000 2.021 62 E HA -0.230 4.120 4.350 -0.000 0.000 0.200 62 E C 1.800 178.406 176.600 0.010 0.000 1.015 62 E CA 1.083 57.484 56.400 0.003 0.000 0.824 62 E CB -0.429 29.273 29.700 0.003 0.000 0.762 62 E HN 0.191 nan 8.360 nan 0.000 0.454 63 L N 0.405 121.634 121.223 0.011 0.000 2.021 63 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 63 L C 2.228 179.113 176.870 0.026 0.000 1.074 63 L CA 2.370 57.220 54.840 0.016 0.000 0.760 63 L CB -1.023 41.044 42.059 0.013 0.000 0.889 63 L HN 0.091 nan 8.230 nan 0.000 0.433 64 S N -0.691 115.023 115.700 0.023 0.000 2.370 64 S HA -0.271 4.199 4.470 -0.000 0.000 0.226 64 S C 1.990 176.622 174.600 0.054 0.000 1.033 64 S CA 1.772 59.993 58.200 0.036 0.000 1.011 64 S CB -0.390 62.821 63.200 0.019 0.000 0.852 64 S HN 0.485 nan 8.310 nan 0.000 0.457 65 K N 1.242 121.659 120.400 0.028 0.000 2.057 65 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 65 K C 2.169 178.810 176.600 0.068 0.000 1.050 65 K CA 1.457 57.763 56.287 0.030 0.000 0.935 65 K CB -0.134 32.367 32.500 0.001 0.000 0.715 65 K HN 0.125 nan 8.250 nan 0.000 0.439 66 K N 1.087 121.515 120.400 0.047 0.000 2.001 66 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 66 K C 2.016 178.649 176.600 0.055 0.000 1.050 66 K CA 1.724 58.037 56.287 0.043 0.000 0.934 66 K CB -0.351 32.166 32.500 0.028 0.000 0.718 66 K HN 0.129 nan 8.250 nan 0.000 0.443 67 L N 0.102 121.360 121.223 0.058 0.000 1.956 67 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 67 L C 2.779 179.687 176.870 0.063 0.000 1.073 67 L CA 2.031 56.903 54.840 0.052 0.000 0.762 67 L CB -1.263 40.827 42.059 0.051 0.000 0.889 67 L HN 0.533 nan 8.230 nan 0.000 0.433 68 H N 0.464 119.538 119.070 0.006 0.000 2.400 68 H HA -0.252 4.304 4.556 -0.000 0.000 0.295 68 H C 1.993 177.324 175.328 0.005 0.000 1.118 68 H CA 2.062 58.113 56.048 0.005 0.000 1.256 68 H CB 0.268 30.032 29.762 0.003 0.000 1.365 68 H HN 0.400 nan 8.280 nan 0.000 0.502 69 A N 0.792 123.693 122.820 0.134 0.000 1.898 69 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 69 A C 2.545 180.132 177.584 0.006 0.000 1.183 69 A CA 1.286 53.372 52.037 0.082 0.000 0.622 69 A CB -0.423 18.628 19.000 0.084 0.000 0.824 69 A HN 0.410 nan 8.150 nan 0.000 0.444 70 K N -0.141 120.265 120.400 0.009 0.000 2.103 70 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 70 K C 1.774 178.360 176.600 -0.025 0.000 1.048 70 K CA 1.471 57.758 56.287 -0.000 0.000 0.930 70 K CB -0.345 32.162 32.500 0.011 0.000 0.716 70 K HN 0.537 nan 8.250 nan 0.000 0.444 71 I N 1.432 121.967 120.570 -0.059 0.000 2.118 71 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 71 I C 1.586 177.650 176.117 -0.088 0.000 1.070 71 I CA 1.565 62.812 61.300 -0.088 0.000 1.327 71 I CB -0.408 37.492 38.000 -0.167 0.000 1.034 71 I HN 0.210 nan 8.210 nan 0.000 0.405 72 D N 0.101 120.433 120.400 -0.114 0.000 2.178 72 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 72 D C 2.237 178.513 176.300 -0.041 0.000 0.980 72 D CA 1.338 55.289 54.000 -0.081 0.000 0.842 72 D CB -0.216 40.542 40.800 -0.070 0.000 0.948 72 D HN 0.220 nan 8.370 nan 0.000 0.472 73 S N -0.130 115.554 115.700 -0.027 0.000 2.336 73 S HA -0.134 4.336 4.470 -0.000 0.000 0.214 73 S C 2.141 176.741 174.600 -0.000 0.000 1.032 73 S CA 1.525 59.721 58.200 -0.008 0.000 1.001 73 S CB -0.491 62.709 63.200 -0.000 0.000 0.953 73 S HN 0.065 nan 8.310 nan 0.000 0.430 74 V N 2.152 122.066 119.914 -0.000 0.000 2.392 74 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 74 V C 2.425 178.529 176.094 0.017 0.000 1.059 74 V CA 2.340 64.646 62.300 0.010 0.000 1.051 74 V CB -1.198 30.631 31.823 0.010 0.000 0.658 74 V HN 0.566 nan 8.190 nan 0.000 0.455 75 D N 0.123 120.526 120.400 0.005 0.000 2.092 75 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 75 D C 2.248 178.577 176.300 0.049 0.000 0.994 75 D CA 1.712 55.724 54.000 0.019 0.000 0.828 75 D CB -0.162 40.633 40.800 -0.008 0.000 0.963 75 D HN 0.547 nan 8.370 nan 0.000 0.450 76 E N -0.054 120.161 120.200 0.024 0.000 2.070 76 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 76 E C 1.956 178.614 176.600 0.098 0.000 1.004 76 E CA 1.354 57.777 56.400 0.039 0.000 0.805 76 E CB -0.023 29.677 29.700 -0.000 0.000 0.744 76 E HN 0.446 nan 8.360 nan 0.000 0.451 77 E N 0.111 120.347 120.200 0.060 0.000 2.051 77 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 77 E C 2.311 178.947 176.600 0.060 0.000 0.991 77 E CA 0.805 57.238 56.400 0.054 0.000 0.799 77 E CB -0.211 29.507 29.700 0.029 0.000 0.748 77 E HN 0.153 nan 8.360 nan 0.000 0.449 78 R N 0.247 120.782 120.500 0.059 0.000 2.091 78 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 78 R C 2.287 178.624 176.300 0.062 0.000 1.136 78 R CA 1.608 57.735 56.100 0.045 0.000 0.959 78 R CB -0.359 29.967 30.300 0.043 0.000 0.856 78 R HN 0.274 nan 8.270 nan 0.000 0.437 79 Y N 1.793 122.084 120.300 -0.014 0.000 2.114 79 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 79 Y C 1.958 177.851 175.900 -0.012 0.000 1.143 79 Y CA 2.082 60.175 58.100 -0.013 0.000 1.135 79 Y CB -0.261 38.192 38.460 -0.011 0.000 0.980 79 Y HN 0.147 nan 8.280 nan 0.000 0.499 80 D N -0.576 119.951 120.400 0.213 0.000 2.116 80 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 80 D C 2.095 178.377 176.300 -0.030 0.000 0.998 80 D CA 2.181 56.242 54.000 0.102 0.000 0.836 80 D CB -0.635 40.227 40.800 0.103 0.000 0.951 80 D HN 0.408 nan 8.370 nan 0.000 0.449 81 T N 0.800 115.339 114.554 -0.026 0.000 2.652 81 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 81 T C 1.860 176.503 174.700 -0.095 0.000 1.039 81 T CA 1.701 63.770 62.100 -0.051 0.000 1.153 81 T CB -0.334 68.510 68.868 -0.041 0.000 0.863 81 T HN 0.322 nan 8.240 nan 0.000 0.428 82 E N 0.615 120.733 120.200 -0.136 0.000 2.130 82 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 82 E C 2.035 178.512 176.600 -0.206 0.000 0.998 82 E CA 1.201 57.498 56.400 -0.173 0.000 0.806 82 E CB -0.247 29.324 29.700 -0.215 0.000 0.738 82 E HN 0.300 nan 8.360 nan 0.000 0.459 83 V N 0.702 120.449 119.914 -0.278 0.000 2.548 83 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 83 V C 2.206 178.231 176.094 -0.115 0.000 1.055 83 V CA 1.928 64.092 62.300 -0.226 0.000 1.065 83 V CB -0.393 31.283 31.823 -0.246 0.000 0.681 83 V HN 0.216 nan 8.190 nan 0.000 0.462 84 K N -0.399 119.949 120.400 -0.087 0.000 2.288 84 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 84 K C 2.042 178.610 176.600 -0.054 0.000 1.048 84 K CA 0.834 57.088 56.287 -0.054 0.000 0.956 84 K CB -0.073 32.404 32.500 -0.039 0.000 0.746 84 K HN 0.371 nan 8.250 nan 0.000 0.461 85 L N 0.914 122.096 121.223 -0.068 0.000 2.023 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 85 L C 2.263 179.100 176.870 -0.055 0.000 1.073 85 L CA 1.287 56.092 54.840 -0.058 0.000 0.745 85 L CB -0.145 41.875 42.059 -0.065 0.000 0.900 85 L HN 0.242 nan 8.230 nan 0.000 0.435 86 Q N -0.188 119.570 119.800 -0.071 0.000 2.062 86 Q HA -0.353 3.987 4.340 -0.000 0.000 0.209 86 Q C 2.178 178.151 176.000 -0.045 0.000 0.996 86 Q CA 2.297 58.063 55.803 -0.062 0.000 0.859 86 Q CB -0.269 28.421 28.738 -0.080 0.000 0.920 86 Q HN 0.395 nan 8.270 nan 0.000 0.415 87 K N -0.072 120.301 120.400 -0.044 0.000 2.044 87 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 87 K C 2.137 178.723 176.600 -0.023 0.000 1.049 87 K CA 1.901 58.170 56.287 -0.029 0.000 0.927 87 K CB -0.053 32.431 32.500 -0.026 0.000 0.713 87 K HN 0.194 nan 8.250 nan 0.000 0.443 88 T N 1.539 116.078 114.554 -0.026 0.000 2.643 88 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 88 T C 1.874 176.565 174.700 -0.016 0.000 1.045 88 T CA 1.638 63.726 62.100 -0.019 0.000 1.155 88 T CB -0.254 68.601 68.868 -0.022 0.000 0.863 88 T HN 0.192 nan 8.240 nan 0.000 0.420 89 I N 0.839 121.398 120.570 -0.020 0.000 2.236 89 I HA -0.260 3.910 4.170 -0.000 0.000 0.249 89 I C 2.589 178.700 176.117 -0.010 0.000 1.102 89 I CA 1.276 62.567 61.300 -0.015 0.000 1.365 89 I CB -0.295 37.692 38.000 -0.022 0.000 1.051 89 I HN 0.149 nan 8.210 nan 0.000 0.420 90 K N 1.340 121.732 120.400 -0.014 0.000 1.985 90 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 90 K C 2.000 178.598 176.600 -0.003 0.000 1.047 90 K CA 1.814 58.095 56.287 -0.010 0.000 0.932 90 K CB -0.350 32.142 32.500 -0.013 0.000 0.716 90 K HN 0.274 nan 8.250 nan 0.000 0.439 91 E N -0.115 120.082 120.200 -0.005 0.000 2.130 91 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 91 E C 1.620 178.223 176.600 0.005 0.000 0.998 91 E CA 1.672 58.072 56.400 -0.001 0.000 0.806 91 E CB -0.138 29.559 29.700 -0.004 0.000 0.738 91 E HN 0.355 nan 8.360 nan 0.000 0.459 92 L N -1.140 120.087 121.223 0.007 0.000 2.418 92 L HA 0.168 4.508 4.340 -0.000 0.000 0.218 92 L C 1.697 178.586 176.870 0.032 0.000 1.125 92 L CA 1.095 55.945 54.840 0.018 0.000 0.835 92 L CB -0.360 41.711 42.059 0.019 0.000 0.953 92 L HN -0.050 nan 8.230 nan 0.000 0.454 93 E N 0.746 120.959 120.200 0.022 0.000 2.072 93 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 93 E C 1.564 178.184 176.600 0.034 0.000 0.985 93 E CA 1.348 57.764 56.400 0.026 0.000 0.801 93 E CB -0.090 29.614 29.700 0.007 0.000 0.750 93 E HN 0.574 nan 8.360 nan 0.000 0.452 94 D N 0.830 121.243 120.400 0.023 0.000 2.117 94 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 94 D C 2.036 178.355 176.300 0.033 0.000 0.987 94 D CA 0.885 54.900 54.000 0.024 0.000 0.829 94 D CB -0.258 40.550 40.800 0.014 0.000 0.961 94 D HN 0.168 nan 8.370 nan 0.000 0.460 95 L N 0.172 121.410 121.223 0.026 0.000 2.201 95 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 95 L C 2.180 179.069 176.870 0.032 0.000 1.105 95 L CA 0.644 55.492 54.840 0.014 0.000 0.775 95 L CB -0.318 41.741 42.059 0.000 0.000 0.913 95 L HN -0.053 nan 8.230 nan 0.000 0.440 96 S N -1.062 114.691 115.700 0.088 0.000 2.603 96 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 96 S C 1.540 176.291 174.600 0.251 0.000 0.972 96 S CA 0.678 59.006 58.200 0.214 0.000 0.935 96 S CB 0.092 63.420 63.200 0.213 0.000 0.769 96 S HN 0.390 nan 8.310 nan 0.000 0.536 97 Q N 1.221 121.110 119.800 0.150 0.000 2.606 97 Q HA 0.324 4.664 4.340 -0.000 0.000 0.215 97 Q C 1.718 177.820 176.000 0.170 0.000 0.908 97 Q CA 0.744 56.650 55.803 0.171 0.000 0.908 97 Q CB -0.287 28.507 28.738 0.093 0.000 1.120 97 Q HN 0.334 nan 8.270 nan 0.000 0.628 98 K N -0.189 120.259 120.400 0.081 0.000 2.520 98 K HA -0.156 4.164 4.320 -0.000 0.000 0.198 98 K C 1.197 177.800 176.600 0.005 0.000 1.045 98 K CA 0.914 57.224 56.287 0.039 0.000 0.934 98 K CB 0.036 32.540 32.500 0.007 0.000 0.766 98 K HN 0.227 nan 8.250 nan 0.000 0.483 99 L N -0.927 120.297 121.223 0.001 0.000 2.467 99 L HA 0.129 4.469 4.340 -0.000 0.000 0.213 99 L C 1.549 178.434 176.870 0.025 0.000 1.053 99 L CA 0.418 55.179 54.840 -0.131 0.000 0.847 99 L CB -0.289 41.465 42.059 -0.507 0.000 1.075 99 L HN 0.084 nan 8.230 nan 0.000 0.479 100 F N 1.781 121.800 119.950 0.115 0.000 2.026 100 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 100 F C 1.242 177.106 175.800 0.106 0.000 1.133 100 F CA 1.853 59.990 58.000 0.227 0.000 1.188 100 F CB -0.588 38.541 39.000 0.216 0.000 0.968 100 F HN 0.398 nan 8.300 nan 0.000 0.476 101 D N 0.703 121.147 120.400 0.073 0.000 2.885 101 D HA 0.071 4.711 4.640 -0.000 0.000 0.234 101 D C 0.578 176.841 176.300 -0.062 0.000 1.129 101 D CA 0.452 54.405 54.000 -0.078 0.000 0.991 101 D CB 0.070 40.943 40.800 0.122 0.000 1.137 101 D HN 0.556 nan 8.370 nan 0.000 0.459 102 L N -1.218 119.940 121.223 -0.108 0.000 4.757 102 L HA 0.157 4.497 4.340 -0.000 0.000 0.477 102 L C 1.063 177.881 176.870 -0.088 0.000 0.932 102 L CA -0.025 54.770 54.840 -0.075 0.000 1.868 102 L CB 0.353 42.381 42.059 -0.051 0.000 1.883 102 L HN -0.005 nan 8.230 nan 0.000 0.620 103 R N -0.712 119.720 120.500 -0.114 0.000 4.126 103 R HA 0.559 4.899 4.340 -0.000 0.000 0.128 103 R C 0.619 176.842 176.300 -0.129 0.000 0.687 103 R CA 0.834 56.885 56.100 -0.081 0.000 1.049 103 R CB 1.054 31.337 30.300 -0.028 0.000 1.559 103 R HN 0.267 nan 8.270 nan 0.000 0.455 104 G N 1.358 110.036 108.800 -0.204 0.000 2.247 104 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.229 104 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.229 104 G C -1.538 173.347 174.900 -0.024 0.000 1.345 104 G CA -0.556 44.318 45.100 -0.376 0.000 1.100 104 G HN 0.088 nan 8.290 nan 0.000 0.473 105 K N 0.766 121.249 120.400 0.138 0.000 2.339 105 K HA 0.546 4.866 4.320 -0.000 0.000 0.286 105 K C -0.361 176.335 176.600 0.159 0.000 1.050 105 K CA -0.345 56.085 56.287 0.238 0.000 0.956 105 K CB 0.025 32.607 32.500 0.136 0.000 0.990 105 K HN 0.549 nan 8.250 nan 0.000 0.475 106 F N 1.074 121.093 119.950 0.116 0.000 2.575 106 F HA 0.562 5.089 4.527 -0.000 0.000 0.330 106 F C -0.426 175.404 175.800 0.051 0.000 1.056 106 F CA -1.544 56.492 58.000 0.061 0.000 0.964 106 F CB 0.409 39.441 39.000 0.053 0.000 1.258 106 F HN 0.207 nan 8.300 nan 0.000 0.484 107 K N 0.492 120.994 120.400 0.169 0.000 2.319 107 K HA 0.300 4.620 4.320 -0.000 0.000 0.265 107 K C -0.007 176.652 176.600 0.097 0.000 1.000 107 K CA -0.225 56.101 56.287 0.063 0.000 0.943 107 K CB 0.130 32.681 32.500 0.085 0.000 0.950 107 K HN 0.577 nan 8.250 nan 0.000 0.485 108 R N -0.010 120.494 120.500 0.006 0.000 3.146 108 R HA -0.133 4.207 4.340 -0.000 0.000 0.250 108 R C -2.480 173.843 176.300 0.039 0.000 0.912 108 R CA -0.028 56.091 56.100 0.031 0.000 0.633 108 R CB -2.359 27.993 30.300 0.086 0.000 1.180 108 R HN 0.534 nan 8.270 nan 0.000 0.464 109 P HA 0.073 nan 4.420 nan 0.000 0.271 109 P C -1.317 175.993 177.300 0.016 0.000 1.216 109 P CA -1.082 61.953 63.100 -0.108 0.000 0.776 109 P CB 0.510 32.050 31.700 -0.267 0.000 0.881 110 P HA -0.116 nan 4.420 nan 0.000 0.218 110 P C 1.064 178.374 177.300 0.016 0.000 1.149 110 P CA 1.396 64.529 63.100 0.054 0.000 0.817 110 P CB 0.097 31.841 31.700 0.074 0.000 0.785 111 L N -0.946 120.278 121.223 0.002 0.000 2.162 111 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 111 L C 0.850 177.704 176.870 -0.028 0.000 1.086 111 L CA 0.777 55.607 54.840 -0.016 0.000 0.778 111 L CB -1.389 40.656 42.059 -0.023 0.000 0.928 111 L HN 0.076 nan 8.230 nan 0.000 0.446 112 R N 1.274 121.750 120.500 -0.040 0.000 2.204 112 R HA -0.212 4.128 4.340 -0.000 0.000 0.319 112 R C 0.418 176.694 176.300 -0.041 0.000 1.127 112 R CA 0.382 56.455 56.100 -0.045 0.000 1.046 112 R CB -1.155 29.126 30.300 -0.032 0.000 2.920 112 R HN 0.369 nan 8.270 nan 0.000 0.506 113 R N 2.458 122.929 120.500 -0.049 0.000 2.220 113 R HA 0.320 4.660 4.340 -0.000 0.000 0.340 113 R C -0.512 175.766 176.300 -0.037 0.000 1.076 113 R CA -0.281 55.794 56.100 -0.042 0.000 0.920 113 R CB 0.952 31.223 30.300 -0.049 0.000 1.062 113 R HN 0.285 nan 8.270 nan 0.000 0.469 114 V N 5.468 125.364 119.914 -0.029 0.000 2.495 114 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 114 V C -0.403 175.678 176.094 -0.021 0.000 1.031 114 V CA -0.788 61.497 62.300 -0.025 0.000 0.871 114 V CB 1.845 33.655 31.823 -0.021 0.000 0.988 114 V HN 0.842 nan 8.190 nan 0.000 0.432 115 R N 4.237 124.725 120.500 -0.020 0.000 2.608 115 R HA 0.639 4.979 4.340 -0.000 0.000 0.255 115 R C 0.075 176.365 176.300 -0.016 0.000 1.086 115 R CA -0.746 55.343 56.100 -0.018 0.000 1.125 115 R CB 1.274 31.563 30.300 -0.019 0.000 1.193 115 R HN 0.873 nan 8.270 nan 0.000 0.553 116 M N 0.028 119.618 119.600 -0.016 0.000 2.238 116 M HA 0.223 4.703 4.480 -0.000 0.000 0.347 116 M C 0.077 176.368 176.300 -0.014 0.000 1.173 116 M CA -0.140 55.151 55.300 -0.014 0.000 1.147 116 M CB 1.162 33.753 32.600 -0.016 0.000 1.547 116 M HN 0.493 nan 8.290 nan 0.000 0.455 117 S N 2.790 118.484 115.700 -0.010 0.000 2.579 117 S HA 0.426 4.896 4.470 -0.000 0.000 0.275 117 S C 1.096 175.689 174.600 -0.012 0.000 1.345 117 S CA -0.351 57.845 58.200 -0.006 0.000 1.031 117 S CB 1.086 64.288 63.200 0.004 0.000 0.892 117 S HN 0.932 nan 8.310 nan 0.000 0.529 118 A N 1.281 124.095 122.820 -0.010 0.000 1.972 118 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 118 A C 1.783 179.347 177.584 -0.033 0.000 1.169 118 A CA 1.838 53.862 52.037 -0.021 0.000 0.635 118 A CB -1.271 17.723 19.000 -0.009 0.000 0.810 118 A HN 0.998 nan 8.150 nan 0.000 0.446 119 D N -0.317 120.090 120.400 0.011 0.000 2.178 119 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 119 D C 1.945 178.249 176.300 0.006 0.000 0.980 119 D CA 1.415 55.456 54.000 0.069 0.000 0.842 119 D CB -0.113 40.758 40.800 0.118 0.000 0.948 119 D HN 0.356 nan 8.370 nan 0.000 0.472 120 A N 0.446 123.259 122.820 -0.012 0.000 1.854 120 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 120 A C 2.252 179.795 177.584 -0.067 0.000 1.192 120 A CA 1.474 53.497 52.037 -0.023 0.000 0.611 120 A CB -0.783 18.210 19.000 -0.013 0.000 0.832 120 A HN 0.365 nan 8.150 nan 0.000 0.442 121 M N -0.814 118.742 119.600 -0.073 0.000 2.108 121 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 121 M C 1.931 178.144 176.300 -0.144 0.000 1.066 121 M CA 1.890 57.140 55.300 -0.084 0.000 1.107 121 M CB -0.487 32.074 32.600 -0.065 0.000 1.356 121 M HN 0.311 nan 8.290 nan 0.000 0.406 122 L N 0.569 121.647 121.223 -0.242 0.000 2.017 122 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 122 L C 2.723 179.305 176.870 -0.481 0.000 1.073 122 L CA 2.089 56.668 54.840 -0.435 0.000 0.745 122 L CB -1.114 40.499 42.059 -0.744 0.000 0.894 122 L HN 0.382 nan 8.230 nan 0.000 0.432 123 R N -0.526 119.712 120.500 -0.436 0.000 2.080 123 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 123 R C 2.226 178.488 176.300 -0.062 0.000 1.137 123 R CA 1.631 57.663 56.100 -0.113 0.000 0.943 123 R CB -0.467 29.870 30.300 0.062 0.000 0.846 123 R HN 0.325 nan 8.270 nan 0.000 0.431 124 A N 0.718 123.499 122.820 -0.065 0.000 1.958 124 A HA -0.174 4.146 4.320 -0.000 0.000 0.221 124 A C 2.172 179.731 177.584 -0.041 0.000 1.178 124 A CA 1.692 53.705 52.037 -0.040 0.000 0.642 124 A CB -0.525 18.451 19.000 -0.039 0.000 0.816 124 A HN 0.427 nan 8.150 nan 0.000 0.453 125 L N -1.606 119.580 121.223 -0.063 0.000 2.354 125 L HA 0.127 4.467 4.340 -0.000 0.000 0.212 125 L C 1.733 178.581 176.870 -0.036 0.000 1.091 125 L CA 0.385 55.197 54.840 -0.048 0.000 0.828 125 L CB -0.014 42.011 42.059 -0.056 0.000 0.973 125 L HN 0.330 nan 8.230 nan 0.000 0.461 126 L N -1.813 119.386 121.223 -0.040 0.000 2.731 126 L HA 0.372 4.712 4.340 -0.000 0.000 0.240 126 L C 1.645 178.526 176.870 0.018 0.000 1.120 126 L CA 0.321 55.157 54.840 -0.008 0.000 0.913 126 L CB -0.137 41.922 42.059 -0.001 0.000 1.213 126 L HN 0.294 nan 8.230 nan 0.000 0.515 127 G N 1.887 110.697 108.800 0.016 0.000 2.672 127 G HA2 -0.497 3.463 3.960 -0.000 0.000 0.332 127 G HA3 -0.497 3.463 3.960 -0.000 0.000 0.332 127 G C 1.260 176.194 174.900 0.056 0.000 1.213 127 G CA 1.624 46.742 45.100 0.032 0.000 0.980 127 G HN 0.430 nan 8.290 nan 0.000 0.548 128 S N 0.782 116.506 115.700 0.040 0.000 2.365 128 S HA -0.128 4.342 4.470 -0.000 0.000 0.221 128 S C 1.540 176.172 174.600 0.053 0.000 1.037 128 S CA 2.355 60.578 58.200 0.039 0.000 1.060 128 S CB -0.235 62.979 63.200 0.024 0.000 0.974 128 S HN 1.046 nan 8.310 nan 0.000 0.427 129 K N 2.174 122.606 120.400 0.053 0.000 2.121 129 K HA 0.133 4.453 4.320 -0.000 0.000 0.235 129 K C -0.655 176.017 176.600 0.120 0.000 1.200 129 K CA -0.023 56.300 56.287 0.060 0.000 1.115 129 K CB -0.812 31.712 32.500 0.040 0.000 1.474 129 K HN 0.654 nan 8.250 nan 0.000 0.295 130 H N 2.249 121.319 119.070 -0.001 0.000 2.538 130 H HA 0.301 4.857 4.556 -0.000 0.000 0.239 130 H C -1.352 173.975 175.328 -0.001 0.000 1.401 130 H CA -0.653 55.395 56.048 -0.001 0.000 1.499 130 H CB 0.232 29.993 29.762 -0.002 0.000 1.624 130 H HN 0.105 nan 8.280 nan 0.000 0.524 131 K N 4.004 124.332 120.400 -0.120 0.000 2.385 131 K HA 0.373 4.693 4.320 -0.000 0.000 0.229 131 K C -1.329 175.184 176.600 -0.146 0.000 1.089 131 K CA -0.461 55.726 56.287 -0.167 0.000 1.060 131 K CB -0.186 32.271 32.500 -0.071 0.000 1.698 131 K HN 0.356 nan 8.250 nan 0.000 0.469 132 V N 3.355 123.128 119.914 -0.235 0.000 2.707 132 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 132 V C 0.305 176.334 176.094 -0.109 0.000 1.013 132 V CA -1.092 61.144 62.300 -0.107 0.000 0.908 132 V CB 1.164 32.979 31.823 -0.014 0.000 1.051 132 V HN 0.643 nan 8.190 nan 0.000 0.476 133 N N 4.904 123.555 118.700 -0.082 0.000 2.938 133 N HA 0.058 4.798 4.740 -0.000 0.000 0.286 133 N C 0.574 176.072 175.510 -0.019 0.000 1.316 133 N CA -0.433 52.584 53.050 -0.055 0.000 1.063 133 N CB 0.177 38.638 38.487 -0.043 0.000 1.388 133 N HN 0.839 nan 8.380 nan 0.000 0.545 134 M N -0.008 119.591 119.600 -0.001 0.000 2.240 134 M HA -0.032 4.448 4.480 -0.000 0.000 0.346 134 M C -0.330 175.979 176.300 0.014 0.000 1.236 134 M CA 0.682 55.991 55.300 0.016 0.000 0.986 134 M CB 0.316 32.941 32.600 0.041 0.000 1.786 134 M HN 0.354 nan 8.290 nan 0.000 0.457 135 D N 2.871 123.277 120.400 0.010 0.000 2.061 135 D HA 0.035 4.675 4.640 -0.000 0.000 0.314 135 D C 0.858 177.161 176.300 0.007 0.000 1.237 135 D CA -0.131 53.874 54.000 0.008 0.000 1.206 135 D CB 0.485 41.288 40.800 0.004 0.000 1.911 135 D HN 0.599 nan 8.370 nan 0.000 0.481 136 L N -0.493 120.733 121.223 0.005 0.000 2.325 136 L HA 0.145 4.485 4.340 -0.000 0.000 0.266 136 L C -0.978 175.895 176.870 0.004 0.000 1.134 136 L CA 0.038 54.881 54.840 0.005 0.000 1.406 136 L CB -0.284 41.777 42.059 0.004 0.000 2.633 136 L HN -0.085 nan 8.230 nan 0.000 0.537 137 R N 2.655 123.157 120.500 0.003 0.000 2.763 137 R HA 0.163 4.503 4.340 -0.000 0.000 0.348 137 R C 0.486 176.788 176.300 0.003 0.000 0.826 137 R CA 0.733 56.834 56.100 0.002 0.000 1.109 137 R CB -0.587 29.713 30.300 0.001 0.000 0.889 137 R HN 0.335 nan 8.270 nan 0.000 0.402 138 A N 3.283 126.104 122.820 0.003 0.000 2.262 138 A HA 0.154 4.474 4.320 -0.000 0.000 0.273 138 A C 0.350 177.936 177.584 0.003 0.000 1.202 138 A CA -0.253 51.786 52.037 0.003 0.000 0.811 138 A CB 0.300 19.302 19.000 0.003 0.000 1.159 138 A HN 0.739 nan 8.150 nan 0.000 0.505 139 N N -1.634 117.068 118.700 0.003 0.000 2.480 139 N HA 0.516 5.256 4.740 -0.000 0.000 0.289 139 N C -1.805 173.706 175.510 0.002 0.000 1.073 139 N CA -0.318 52.734 53.050 0.002 0.000 0.885 139 N CB 1.183 39.671 38.487 0.002 0.000 1.421 139 N HN 0.498 nan 8.380 nan 0.000 0.503 140 L N 2.569 123.793 121.223 0.002 0.000 2.386 140 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 140 L C -0.769 176.102 176.870 0.001 0.000 0.993 140 L CA -0.741 54.100 54.840 0.002 0.000 0.819 140 L CB 1.411 43.471 42.059 0.002 0.000 1.294 140 L HN 0.481 nan 8.230 nan 0.000 0.414 141 K N 2.616 123.017 120.400 0.001 0.000 2.490 141 K HA -0.171 4.149 4.320 -0.000 0.000 0.264 141 K C 0.598 177.199 176.600 0.001 0.000 1.027 141 K CA 0.852 57.139 56.287 0.001 0.000 1.139 141 K CB -0.069 32.431 32.500 0.001 0.000 0.792 141 K HN 0.676 nan 8.250 nan 0.000 0.479 142 Q N 1.781 121.581 119.800 0.000 0.000 1.406 142 Q HA 0.003 4.343 4.340 -0.000 0.000 0.606 142 Q C 0.079 176.079 176.000 0.000 0.000 0.922 142 Q CA 0.900 56.703 55.803 0.000 0.000 0.902 142 Q CB 0.347 29.085 28.738 -0.000 0.000 0.946 142 Q HN 0.413 nan 8.270 nan 0.000 0.350 143 V N 0.000 119.914 119.914 0.000 0.000 2.409 143 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 143 V CA 0.000 62.300 62.300 0.000 0.000 1.235 143 V CB 0.000 31.823 31.823 0.000 0.000 1.184 143 V HN 0.000 nan 8.190 nan 0.000 0.556