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 2w49_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 0.685 120.885 120.200 -0.000 0.000 2.170 4 E HA -0.320 4.030 4.350 -0.000 0.000 0.214 4 E C 1.111 177.711 176.600 -0.000 0.000 1.344 4 E CA 1.548 57.948 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 1.952 122.352 120.400 -0.001 0.000 2.103 5 K HA -0.262 4.058 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 2.137 58.423 56.287 -0.001 0.000 0.930 5 K CB -0.270 32.230 32.500 -0.001 0.000 0.716 5 K HN 0.503 nan 8.250 nan 0.000 0.444 6 K N 2.093 122.492 120.400 -0.001 0.000 2.228 6 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 6 K C 2.026 178.625 176.600 -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 0.170 nan 8.250 nan 0.000 0.458 7 R N 1.171 121.671 120.500 -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 1.760 57.861 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 2.105 8 R HA -0.097 4.243 4.340 -0.000 0.000 0.239 8 R C 2.204 178.505 176.300 0.002 0.000 1.135 8 R CA 1.773 57.874 56.100 0.002 0.000 0.967 8 R CB -0.557 29.743 30.300 0.000 0.000 0.861 8 R HN 0.383 nan 8.270 nan 0.000 0.442 9 A N 0.086 122.905 122.820 -0.001 0.000 2.015 9 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 9 A C 2.249 179.834 177.584 0.001 0.000 1.163 9 A CA 1.468 53.502 52.037 -0.004 0.000 0.646 9 A CB -0.692 18.302 19.000 -0.009 0.000 0.806 9 A HN 0.373 nan 8.150 nan 0.000 0.448 10 A N 0.171 122.993 122.820 0.004 0.000 1.858 10 A HA -0.144 4.176 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 2.769 54.811 52.037 0.008 0.000 0.617 10 A CB -1.574 17.430 19.000 0.007 0.000 0.827 10 A HN 0.768 nan 8.150 nan 0.000 0.443 11 T N -1.497 113.064 114.554 0.013 0.000 2.652 11 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 11 T C 1.998 176.712 174.700 0.024 0.000 1.039 11 T CA 2.209 64.319 62.100 0.016 0.000 1.153 11 T CB -0.981 67.895 68.868 0.013 0.000 0.863 11 T HN 0.784 nan 8.240 nan 0.000 0.428 12 A N 2.060 124.893 122.820 0.022 0.000 1.997 12 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 12 A C 2.565 180.184 177.584 0.058 0.000 1.172 12 A CA 1.670 53.726 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 -0.456 120.073 120.500 0.047 0.000 2.070 13 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 13 R C 2.347 178.702 176.300 0.092 0.000 1.138 13 R CA 1.729 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 0.618 nan 8.270 nan 0.000 0.429 14 R N 0.311 120.843 120.500 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 1.731 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 -0.522 119.308 119.800 0.050 0.000 2.020 15 Q HA -0.207 4.133 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 57.597 55.803 0.044 0.000 0.838 15 Q CB -0.835 27.932 28.738 0.048 0.000 0.899 15 Q HN 0.525 nan 8.270 nan 0.000 0.423 16 H N 0.720 119.791 119.070 0.002 0.000 2.394 16 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 16 H C 1.967 177.296 175.328 0.002 0.000 1.113 16 H CA 1.701 57.750 56.048 0.001 0.000 1.277 16 H CB -0.189 29.574 29.762 0.001 0.000 1.370 16 H HN 0.112 nan 8.280 nan 0.000 0.506 17 L N -0.166 121.039 121.223 -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 1.340 56.135 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 -0.375 120.002 120.400 -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 1.868 58.136 56.287 -0.031 0.000 0.927 18 K CB -0.341 32.152 32.500 -0.012 0.000 0.713 18 K HN 0.101 nan 8.250 nan 0.000 0.443 19 S N 0.151 115.809 115.700 -0.070 0.000 2.423 19 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 19 S C 1.891 176.424 174.600 -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 63.055 63.200 -0.072 0.000 0.785 19 S HN 0.384 nan 8.310 nan 0.000 0.495 20 A N 0.888 123.607 122.820 -0.170 0.000 2.014 20 A HA 0.141 4.461 4.320 -0.000 0.000 0.218 20 A C 2.115 179.646 177.584 -0.088 0.000 1.163 20 A CA 0.960 52.899 52.037 -0.163 0.000 0.652 20 A CB -0.410 18.460 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 2.120 178.400 176.300 -0.034 0.000 1.079 21 M CA 1.316 56.591 55.300 -0.042 0.000 1.131 21 M CB -0.566 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 -0.003 121.200 121.223 -0.032 0.000 1.990 22 L HA -0.308 4.032 4.340 -0.000 0.000 0.213 22 L C 2.670 179.525 176.870 -0.025 0.000 1.072 22 L CA 1.720 56.546 54.840 -0.023 0.000 0.755 22 L CB -0.923 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 0.057 119.837 119.800 -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 28.580 28.738 -0.041 0.000 0.909 23 Q HN 0.520 nan 8.270 nan 0.000 0.420 24 L N -0.344 120.862 121.223 -0.028 0.000 2.027 24 L HA -0.175 4.165 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 1.232 56.060 54.840 -0.021 0.000 0.745 24 L CB -0.515 41.530 42.059 -0.022 0.000 0.898 24 L HN 0.343 nan 8.230 nan 0.000 0.433 25 A N -0.440 122.371 122.820 -0.015 0.000 1.852 25 A HA -0.317 4.003 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 2.462 54.493 52.037 -0.010 0.000 0.641 25 A CB -1.489 17.505 19.000 -0.010 0.000 0.838 25 A HN 0.356 nan 8.150 nan 0.000 0.450 26 V N -0.592 119.317 119.914 -0.009 0.000 2.277 26 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 26 V C 2.599 178.689 176.094 -0.006 0.000 1.067 26 V CA 3.312 65.607 62.300 -0.007 0.000 1.047 26 V CB -0.877 30.941 31.823 -0.008 0.000 0.649 26 V HN 0.720 nan 8.190 nan 0.000 0.447 27 T N -1.793 112.757 114.554 -0.007 0.000 2.962 27 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 27 T C 1.658 176.355 174.700 -0.005 0.000 1.088 27 T CA 1.697 63.794 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 0.101 120.297 120.200 -0.005 0.000 2.190 28 E HA 0.187 4.537 4.350 -0.000 0.000 0.191 28 E C 1.885 178.483 176.600 -0.003 0.000 0.978 28 E CA 0.263 56.661 56.400 -0.004 0.000 0.839 28 E CB -0.285 29.412 29.700 -0.005 0.000 0.787 28 E HN 0.506 nan 8.360 nan 0.000 0.473 29 I N 1.486 122.053 120.570 -0.004 0.000 2.163 29 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 29 I C 2.019 178.134 176.117 -0.002 0.000 1.085 29 I CA 1.913 63.211 61.300 -0.003 0.000 1.347 29 I CB -0.110 37.888 38.000 -0.003 0.000 1.044 29 I HN 0.256 nan 8.210 nan 0.000 0.408 30 E N 0.049 120.248 120.200 -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 56.958 56.400 -0.001 0.000 0.840 30 E CB -0.240 29.459 29.700 -0.001 0.000 0.772 30 E HN 0.447 nan 8.360 nan 0.000 0.491 31 K N 1.212 121.611 120.400 -0.001 0.000 1.985 31 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 31 K C 2.267 178.868 176.600 0.001 0.000 1.047 31 K CA 1.593 57.880 56.287 0.000 0.000 0.932 31 K CB -0.169 32.331 32.500 0.000 0.000 0.716 31 K HN 0.198 nan 8.250 nan 0.000 0.439 32 E N 0.804 121.004 120.200 -0.000 0.000 2.085 32 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 32 E C 1.900 178.500 176.600 -0.000 0.000 0.994 32 E CA 1.153 57.553 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 1.429 124.249 122.820 -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 -1.122 17.877 19.000 -0.002 0.000 0.835 33 A HN 0.445 nan 8.150 nan 0.000 0.445 34 A N -0.392 122.429 122.820 0.002 0.000 1.877 34 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 34 A C 2.563 180.151 177.584 0.006 0.000 1.186 34 A CA 2.407 54.447 52.037 0.004 0.000 0.620 34 A CB -1.238 17.765 19.000 0.004 0.000 0.822 34 A HN 1.229 nan 8.150 nan 0.000 0.443 35 A N -0.185 122.639 122.820 0.006 0.000 1.892 35 A HA -0.268 4.052 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 2.603 54.644 52.037 0.008 0.000 0.631 35 A CB -0.566 18.438 19.000 0.007 0.000 0.822 35 A HN 0.503 nan 8.150 nan 0.000 0.447 36 K N -0.287 120.116 120.400 0.005 0.000 2.015 36 K HA -0.257 4.063 4.320 -0.000 0.000 0.216 36 K C 2.028 178.631 176.600 0.006 0.000 1.052 36 K CA 2.186 58.474 56.287 0.002 0.000 0.937 36 K CB -0.336 32.162 32.500 -0.005 0.000 0.719 36 K HN 0.482 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 1.735 178.348 176.600 0.022 0.000 1.012 37 E CA 1.909 58.316 56.400 0.011 0.000 0.812 37 E CB -0.301 29.405 29.700 0.010 0.000 0.743 37 E HN 0.181 nan 8.360 nan 0.000 0.453 38 V N 1.181 121.108 119.914 0.021 0.000 2.282 38 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 38 V C 2.214 178.332 176.094 0.041 0.000 1.057 38 V CA 2.447 64.763 62.300 0.027 0.000 1.032 38 V CB -0.709 31.127 31.823 0.022 0.000 0.645 38 V HN 0.367 nan 8.190 nan 0.000 0.447 39 E N 0.041 120.264 120.200 0.039 0.000 2.118 39 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 39 E C 2.291 178.944 176.600 0.087 0.000 0.992 39 E CA 1.413 57.847 56.400 0.057 0.000 0.804 39 E CB -0.238 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 0.631 121.066 120.400 0.058 0.000 2.097 40 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 40 K C 2.054 178.730 176.600 0.127 0.000 1.049 40 K CA 1.109 57.437 56.287 0.069 0.000 0.933 40 K CB 0.208 32.722 32.500 0.024 0.000 0.717 40 K HN -0.013 nan 8.250 nan 0.000 0.442 41 Q N 0.235 120.090 119.800 0.091 0.000 2.331 41 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 41 Q C 1.286 177.340 176.000 0.091 0.000 0.944 41 Q CA 1.005 56.860 55.803 0.086 0.000 0.892 41 Q CB -0.068 28.701 28.738 0.052 0.000 0.983 41 Q HN 0.502 nan 8.270 nan 0.000 0.482 42 N N -0.558 118.202 118.700 0.100 0.000 2.220 42 N HA -0.128 4.612 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 0.556 53.653 53.050 0.078 0.000 0.856 42 N CB -0.167 38.361 38.487 0.069 0.000 0.997 42 N HN 0.158 nan 8.380 nan 0.000 0.429 43 Y N 2.454 122.793 120.300 0.064 0.000 2.053 43 Y HA -0.195 4.355 4.550 -0.000 0.000 0.277 43 Y C 1.988 178.001 175.900 0.187 0.000 1.159 43 Y CA 1.514 59.702 58.100 0.147 0.000 1.125 43 Y CB -0.432 38.109 38.460 0.136 0.000 0.969 43 Y HN -0.017 nan 8.280 nan 0.000 0.492 44 L N 0.002 121.412 121.223 0.313 0.000 2.191 44 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 44 L C 2.798 179.691 176.870 0.037 0.000 1.103 44 L CA 0.850 55.796 54.840 0.178 0.000 0.769 44 L CB -1.071 41.104 42.059 0.193 0.000 0.908 44 L HN 0.425 nan 8.230 nan 0.000 0.438 45 A N 1.151 123.984 122.820 0.021 0.000 1.917 45 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 45 A C 2.181 179.715 177.584 -0.084 0.000 1.182 45 A CA 2.164 54.189 52.037 -0.021 0.000 0.633 45 A CB -0.344 18.648 19.000 -0.012 0.000 0.819 45 A HN 0.673 nan 8.150 nan 0.000 0.448 46 E N -2.428 117.662 120.200 -0.184 0.000 2.251 46 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 46 E C 1.432 177.824 176.600 -0.348 0.000 0.964 46 E CA 0.384 56.617 56.400 -0.280 0.000 0.868 46 E CB -0.455 29.024 29.700 -0.368 0.000 0.828 46 E HN 0.693 nan 8.360 nan 0.000 0.481 47 H N 0.817 119.739 119.070 -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 -0.119 0.000 1.000 47 H CA 1.006 56.912 56.048 -0.237 0.000 1.195 47 H CB 0.716 30.215 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 -2.963 171.635 174.600 -0.003 0.000 0.993 48 S CA -0.943 57.261 58.200 0.008 0.000 1.051 48 S CB 0.173 63.395 63.200 0.037 0.000 1.657 48 S HN -0.075 nan 8.310 nan 0.000 0.482 49 P HA 0.335 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 -0.983 62.104 63.100 -0.022 0.000 0.784 49 P CB -0.195 31.483 31.700 -0.037 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 -0.274 31.425 31.700 -0.002 0.000 0.881 51 L N 2.664 123.888 121.223 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 0.765 55.607 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 5.822 121.523 115.700 0.001 0.000 2.524 52 S HA 0.360 4.830 4.470 -0.000 0.000 0.227 52 S C -0.607 173.994 174.600 0.002 0.000 1.304 52 S CA -1.058 57.143 58.200 0.001 0.000 1.185 52 S CB 0.205 63.404 63.200 -0.001 0.000 1.104 52 S HN 0.582 nan 8.310 nan 0.000 0.475 53 L N 3.340 124.565 121.223 0.003 0.000 2.628 53 L HA 0.310 4.650 4.340 -0.000 0.000 0.274 53 L C -2.056 174.815 176.870 0.003 0.000 1.209 53 L CA -0.773 54.069 54.840 0.004 0.000 0.930 53 L CB -1.759 40.303 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 1.116 178.417 177.300 0.001 0.000 1.285 54 P CA 0.238 63.339 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 -0.924 107.876 108.800 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 0.879 175.780 174.900 0.001 0.000 1.615 55 G CA 1.770 46.870 45.100 0.000 0.000 0.885 55 G HN 0.582 nan 8.290 nan 0.000 0.394 56 S N -1.374 114.326 115.700 0.000 0.000 3.770 56 S HA 0.103 4.573 4.470 -0.000 0.000 0.238 56 S C 2.084 176.684 174.600 -0.000 0.000 1.143 56 S CA 0.807 59.008 58.200 0.000 0.000 0.869 56 S CB -0.394 62.806 63.200 -0.000 0.000 1.057 56 S HN 0.520 nan 8.310 nan 0.000 0.507 57 M N 1.774 121.373 119.600 -0.001 0.000 2.987 57 M HA 0.208 4.688 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 1.114 56.413 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 0.208 nan 8.290 nan 0.000 0.566 58 Q N 0.622 120.421 119.800 -0.002 0.000 2.135 58 Q HA -0.188 4.152 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 2.119 57.921 55.803 -0.002 0.000 0.856 58 Q CB -0.109 28.628 28.738 -0.002 0.000 0.902 58 Q HN 0.655 nan 8.270 nan 0.000 0.425 59 E N 0.545 120.744 120.200 -0.000 0.000 2.021 59 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 59 E C 2.084 178.685 176.600 0.003 0.000 1.015 59 E CA 1.333 57.734 56.400 0.001 0.000 0.824 59 E CB -0.924 28.777 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 2.032 56.874 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 1.591 57.392 55.803 -0.004 0.000 0.838 61 Q CB -0.135 28.598 28.738 -0.008 0.000 0.899 61 Q HN 0.347 nan 8.270 nan 0.000 0.423 62 E N 1.020 121.220 120.200 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 1.082 57.484 56.400 0.003 0.000 0.824 62 E CB -0.427 29.275 29.700 0.003 0.000 0.762 62 E HN 0.191 nan 8.360 nan 0.000 0.454 63 L N 0.404 121.633 121.223 0.011 0.000 2.021 63 L HA -0.260 4.080 4.340 -0.000 0.000 0.215 63 L C 2.227 179.112 176.870 0.026 0.000 1.074 63 L CA 2.367 57.217 54.840 0.016 0.000 0.760 63 L CB -1.021 41.045 42.059 0.013 0.000 0.889 63 L HN 0.091 nan 8.230 nan 0.000 0.433 64 S N -0.686 115.028 115.700 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 1.775 59.996 58.200 0.036 0.000 1.011 64 S CB -0.391 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 1.241 121.658 120.400 0.028 0.000 2.057 65 K HA -0.153 4.167 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 1.456 57.761 56.287 0.031 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 1.086 121.515 120.400 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 1.727 58.040 56.287 0.043 0.000 0.934 66 K CB -0.350 32.167 32.500 0.028 0.000 0.718 66 K HN 0.129 nan 8.250 nan 0.000 0.443 67 L N 0.093 121.351 121.223 0.058 0.000 1.955 67 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 67 L C 2.779 179.687 176.870 0.063 0.000 1.072 67 L CA 2.028 56.899 54.840 0.052 0.000 0.755 67 L CB -1.262 40.828 42.059 0.051 0.000 0.888 67 L HN 0.532 nan 8.230 nan 0.000 0.432 68 H N 0.468 119.541 119.070 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 0.269 30.033 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 2.544 180.132 177.584 0.006 0.000 1.183 69 A CA 1.285 53.372 52.037 0.082 0.000 0.622 69 A CB -0.422 18.628 19.000 0.084 0.000 0.824 69 A HN 0.409 nan 8.150 nan 0.000 0.444 70 K N -0.141 120.264 120.400 0.009 0.000 2.103 70 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 70 K C 1.774 178.359 176.600 -0.025 0.000 1.048 70 K CA 1.468 57.755 56.287 -0.000 0.000 0.930 70 K CB -0.344 32.163 32.500 0.011 0.000 0.716 70 K HN 0.537 nan 8.250 nan 0.000 0.444 71 I N 1.428 121.962 120.570 -0.059 0.000 2.151 71 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 71 I C 1.582 177.647 176.117 -0.088 0.000 1.080 71 I CA 1.560 62.807 61.300 -0.088 0.000 1.339 71 I CB -0.404 37.496 38.000 -0.167 0.000 1.039 71 I HN 0.209 nan 8.210 nan 0.000 0.409 72 D N 0.094 120.426 120.400 -0.114 0.000 2.178 72 D HA -0.162 4.478 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 1.328 55.279 54.000 -0.081 0.000 0.842 72 D CB -0.212 40.546 40.800 -0.070 0.000 0.948 72 D HN 0.218 nan 8.370 nan 0.000 0.472 73 S N -0.128 115.556 115.700 -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 1.528 59.723 58.200 -0.008 0.000 1.001 73 S CB -0.492 62.708 63.200 -0.000 0.000 0.953 73 S HN 0.065 nan 8.310 nan 0.000 0.430 74 V N 2.151 122.065 119.914 -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 2.341 64.647 62.300 0.010 0.000 1.051 74 V CB -1.198 30.632 31.823 0.010 0.000 0.658 74 V HN 0.566 nan 8.190 nan 0.000 0.455 75 D N 0.121 120.524 120.400 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 1.710 55.722 54.000 0.019 0.000 0.828 75 D CB -0.161 40.634 40.800 -0.008 0.000 0.963 75 D HN 0.547 nan 8.370 nan 0.000 0.450 76 E N -0.052 120.163 120.200 0.024 0.000 2.070 76 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 76 E C 1.955 178.614 176.600 0.098 0.000 1.004 76 E CA 1.353 57.776 56.400 0.038 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 0.113 120.349 120.200 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 0.808 57.240 56.400 0.054 0.000 0.799 77 E CB -0.211 29.506 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 1.607 57.734 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 1.792 122.084 120.300 -0.014 0.000 2.114 79 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 79 Y C 1.959 177.851 175.900 -0.012 0.000 1.143 79 Y CA 2.082 60.174 58.100 -0.013 0.000 1.135 79 Y CB -0.260 38.193 38.460 -0.011 0.000 0.980 79 Y HN 0.147 nan 8.280 nan 0.000 0.499 80 D N -0.576 119.952 120.400 0.213 0.000 2.116 80 D HA -0.198 4.441 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 -0.634 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 0.801 115.340 114.554 -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 -0.096 0.000 1.039 81 T CA 1.702 63.771 62.100 -0.051 0.000 1.153 81 T CB -0.335 68.509 68.868 -0.041 0.000 0.863 81 T HN 0.322 nan 8.240 nan 0.000 0.428 82 E N 0.613 120.731 120.200 -0.136 0.000 2.130 82 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 82 E C 2.036 178.512 176.600 -0.206 0.000 0.998 82 E CA 1.201 57.497 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 -0.182 3.938 4.120 -0.000 0.000 0.249 83 V C 2.206 178.230 176.094 -0.115 0.000 1.055 83 V CA 1.927 64.091 62.300 -0.226 0.000 1.065 83 V CB -0.392 31.283 31.823 -0.246 0.000 0.681 83 V HN 0.215 nan 8.190 nan 0.000 0.462 84 K N -0.399 119.948 120.400 -0.087 0.000 2.288 84 K HA -0.021 4.299 4.320 -0.000 0.000 0.201 84 K C 2.041 178.609 176.600 -0.054 0.000 1.048 84 K CA 0.830 57.085 56.287 -0.054 0.000 0.956 84 K CB -0.072 32.405 32.500 -0.039 0.000 0.746 84 K HN 0.371 nan 8.250 nan 0.000 0.461 85 L N 0.910 122.092 121.223 -0.068 0.000 2.023 85 L HA -0.220 4.120 4.340 -0.000 0.000 0.205 85 L C 2.261 179.098 176.870 -0.055 0.000 1.073 85 L CA 1.285 56.090 54.840 -0.058 0.000 0.745 85 L CB -0.144 41.876 42.059 -0.065 0.000 0.900 85 L HN 0.242 nan 8.230 nan 0.000 0.435 86 Q N -0.186 119.571 119.800 -0.072 0.000 2.062 86 Q HA -0.353 3.987 4.340 -0.000 0.000 0.209 86 Q C 2.177 178.151 176.000 -0.045 0.000 0.996 86 Q CA 2.298 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 -0.185 4.135 4.320 -0.000 0.000 0.210 87 K C 2.136 178.722 176.600 -0.023 0.000 1.049 87 K CA 1.897 58.166 56.287 -0.029 0.000 0.927 87 K CB -0.051 32.433 32.500 -0.026 0.000 0.713 87 K HN 0.194 nan 8.250 nan 0.000 0.443 88 T N 1.540 116.078 114.554 -0.026 0.000 2.643 88 T HA -0.135 4.215 4.350 -0.000 0.000 0.264 88 T C 1.874 176.564 174.700 -0.016 0.000 1.045 88 T CA 1.637 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 0.842 121.400 120.570 -0.020 0.000 2.236 89 I HA -0.261 3.909 4.170 -0.000 0.000 0.249 89 I C 2.589 178.699 176.117 -0.010 0.000 1.102 89 I CA 1.278 62.569 61.300 -0.015 0.000 1.365 89 I CB -0.296 37.691 38.000 -0.022 0.000 1.051 89 I HN 0.149 nan 8.210 nan 0.000 0.420 90 K N 1.340 121.731 120.400 -0.014 0.000 1.985 90 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 90 K C 2.001 178.599 176.600 -0.003 0.000 1.047 90 K CA 1.813 58.094 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 -0.113 120.084 120.200 -0.005 0.000 2.130 91 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 91 E C 1.618 178.221 176.600 0.005 0.000 0.998 91 E CA 1.670 58.069 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 -1.142 120.085 121.223 0.007 0.000 2.418 92 L HA 0.168 4.508 4.340 -0.000 0.000 0.218 92 L C 1.694 178.583 176.870 0.032 0.000 1.125 92 L CA 1.093 55.944 54.840 0.018 0.000 0.835 92 L CB -0.356 41.714 42.059 0.019 0.000 0.953 92 L HN -0.049 nan 8.230 nan 0.000 0.454 93 E N 0.742 120.956 120.200 0.022 0.000 2.072 93 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 93 E C 1.561 178.181 176.600 0.034 0.000 0.985 93 E CA 1.343 57.759 56.400 0.026 0.000 0.801 93 E CB -0.087 29.617 29.700 0.007 0.000 0.750 93 E HN 0.574 nan 8.360 nan 0.000 0.452 94 D N 0.831 121.245 120.400 0.023 0.000 2.117 94 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 94 D C 2.035 178.355 176.300 0.033 0.000 0.987 94 D CA 0.883 54.898 54.000 0.024 0.000 0.829 94 D CB -0.257 40.551 40.800 0.014 0.000 0.961 94 D HN 0.167 nan 8.370 nan 0.000 0.460 95 L N 0.171 121.410 121.223 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 0.647 55.495 54.840 0.014 0.000 0.775 95 L CB -0.320 41.739 42.059 0.000 0.000 0.913 95 L HN -0.053 nan 8.230 nan 0.000 0.440 96 S N -1.063 114.690 115.700 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 59.007 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 1.220 121.110 119.800 0.150 0.000 2.606 97 Q HA 0.324 4.664 4.340 -0.000 0.000 0.215 97 Q C 1.717 177.819 176.000 0.170 0.000 0.908 97 Q CA 0.742 56.648 55.803 0.172 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 -0.189 120.260 120.400 0.081 0.000 2.588 98 K HA -0.156 4.164 4.320 -0.000 0.000 0.196 98 K C 1.195 177.798 176.600 0.005 0.000 1.044 98 K CA 0.913 57.223 56.287 0.039 0.000 0.934 98 K CB 0.036 32.540 32.500 0.007 0.000 0.773 98 K HN 0.227 nan 8.250 nan 0.000 0.489 99 L N -0.929 120.295 121.223 0.001 0.000 2.467 99 L HA 0.129 4.469 4.340 -0.000 0.000 0.213 99 L C 1.546 178.431 176.870 0.025 0.000 1.053 99 L CA 0.415 55.177 54.840 -0.131 0.000 0.847 99 L CB -0.288 41.468 42.059 -0.506 0.000 1.075 99 L HN 0.084 nan 8.230 nan 0.000 0.479 100 F N 1.780 121.798 119.950 0.114 0.000 2.026 100 F HA -0.219 4.308 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 1.850 59.987 58.000 0.227 0.000 1.188 100 F CB -0.586 38.543 39.000 0.216 0.000 0.968 100 F HN 0.398 nan 8.300 nan 0.000 0.476 101 D N 0.704 121.147 120.400 0.073 0.000 2.885 101 D HA 0.071 4.711 4.640 -0.000 0.000 0.234 101 D C 0.578 176.840 176.300 -0.062 0.000 1.129 101 D CA 0.451 54.404 54.000 -0.078 0.000 0.991 101 D CB 0.071 40.944 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 -0.109 0.000 4.757 102 L HA 0.157 4.497 4.340 -0.000 0.000 0.477 102 L C 1.063 177.880 176.870 -0.088 0.000 0.932 102 L CA -0.025 54.770 54.840 -0.075 0.000 1.868 102 L CB 0.352 42.380 42.059 -0.052 0.000 1.883 102 L HN -0.005 nan 8.230 nan 0.000 0.620 103 R N -0.712 119.719 120.500 -0.114 0.000 4.126 103 R HA 0.559 4.899 4.340 -0.000 0.000 0.128 103 R C 0.619 176.841 176.300 -0.129 0.000 0.687 103 R CA 0.833 56.885 56.100 -0.081 0.000 1.049 103 R CB 1.053 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 -1.538 173.348 174.900 -0.023 0.000 1.345 104 G CA -0.557 44.317 45.100 -0.376 0.000 1.100 104 G HN 0.088 nan 8.290 nan 0.000 0.473 105 K N 0.765 121.248 120.400 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 -0.344 56.087 56.287 0.239 0.000 0.956 105 K CB 0.025 32.607 32.500 0.136 0.000 0.990 105 K HN 0.548 nan 8.250 nan 0.000 0.475 106 F N 1.072 121.091 119.950 0.116 0.000 2.575 106 F HA 0.562 5.089 4.527 -0.000 0.000 0.330 106 F C -0.427 175.404 175.800 0.051 0.000 1.056 106 F CA -1.544 56.492 58.000 0.061 0.000 0.964 106 F CB 0.408 39.440 39.000 0.054 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 0.301 4.621 4.320 -0.000 0.000 0.265 107 K C -0.008 176.650 176.600 0.097 0.000 1.000 107 K CA -0.224 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 -0.013 120.491 120.500 0.006 0.000 3.146 108 R HA -0.133 4.207 4.340 -0.000 0.000 0.250 108 R C -2.482 173.841 176.300 0.039 0.000 0.912 108 R CA -0.028 56.090 56.100 0.031 0.000 0.633 108 R CB -2.360 27.991 30.300 0.086 0.000 1.180 108 R HN 0.534 nan 8.270 nan 0.000 0.464 109 P HA 0.074 nan 4.420 nan 0.000 0.271 109 P C -1.316 175.993 177.300 0.016 0.000 1.216 109 P CA -1.085 61.950 63.100 -0.108 0.000 0.776 109 P CB 0.512 32.052 31.700 -0.267 0.000 0.881 110 P HA -0.117 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 1.398 64.530 63.100 0.054 0.000 0.817 110 P CB 0.096 31.840 31.700 0.074 0.000 0.785 111 L N -0.950 120.274 121.223 0.002 0.000 2.162 111 L HA 0.077 4.417 4.340 -0.000 0.000 0.205 111 L C 0.851 177.705 176.870 -0.028 0.000 1.086 111 L CA 0.776 55.606 54.840 -0.016 0.000 0.778 111 L CB -1.390 40.655 42.059 -0.023 0.000 0.928 111 L HN 0.076 nan 8.230 nan 0.000 0.446 112 R N 1.275 121.751 120.500 -0.040 0.000 2.204 112 R HA -0.212 4.128 4.340 -0.000 0.000 0.319 112 R C 0.419 176.695 176.300 -0.041 0.000 1.127 112 R CA 0.383 56.456 56.100 -0.045 0.000 1.046 112 R CB -1.149 29.132 30.300 -0.032 0.000 2.920 112 R HN 0.369 nan 8.270 nan 0.000 0.506 113 R N 2.461 122.931 120.500 -0.049 0.000 2.220 113 R HA 0.320 4.660 4.340 -0.000 0.000 0.340 113 R C -0.514 175.764 176.300 -0.037 0.000 1.076 113 R CA -0.281 55.793 56.100 -0.042 0.000 0.920 113 R CB 0.954 31.225 30.300 -0.049 0.000 1.062 113 R HN 0.285 nan 8.270 nan 0.000 0.469 114 V N 5.473 125.370 119.914 -0.029 0.000 2.495 114 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 114 V C -0.404 175.677 176.094 -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 0.843 nan 8.190 nan 0.000 0.432 115 R N 4.235 124.723 120.500 -0.020 0.000 2.608 115 R HA 0.639 4.979 4.340 -0.000 0.000 0.255 115 R C 0.075 176.366 176.300 -0.016 0.000 1.086 115 R CA -0.745 55.344 56.100 -0.018 0.000 1.125 115 R CB 1.269 31.558 30.300 -0.019 0.000 1.193 115 R HN 0.872 nan 8.270 nan 0.000 0.553 116 M N 0.026 119.616 119.600 -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 -0.142 55.149 55.300 -0.014 0.000 1.147 116 M CB 1.168 33.758 32.600 -0.016 0.000 1.547 116 M HN 0.493 nan 8.290 nan 0.000 0.455 117 S N 2.796 118.490 115.700 -0.010 0.000 2.579 117 S HA 0.425 4.894 4.470 -0.000 0.000 0.275 117 S C 1.097 175.690 174.600 -0.012 0.000 1.345 117 S CA -0.350 57.847 58.200 -0.006 0.000 1.031 117 S CB 1.084 64.286 63.200 0.004 0.000 0.892 117 S HN 0.933 nan 8.310 nan 0.000 0.529 118 A N 1.283 124.097 122.820 -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 17.724 19.000 -0.009 0.000 0.810 118 A HN 0.998 nan 8.150 nan 0.000 0.446 119 D N -0.318 120.089 120.400 0.012 0.000 2.178 119 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 119 D C 1.944 178.248 176.300 0.006 0.000 0.980 119 D CA 1.413 55.454 54.000 0.069 0.000 0.842 119 D CB -0.112 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 0.447 123.260 122.820 -0.012 0.000 1.854 120 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 120 A C 2.251 179.795 177.584 -0.067 0.000 1.192 120 A CA 1.473 53.497 52.037 -0.023 0.000 0.611 120 A CB -0.783 18.209 19.000 -0.013 0.000 0.832 120 A HN 0.365 nan 8.150 nan 0.000 0.442 121 M N -0.813 118.743 119.600 -0.072 0.000 2.108 121 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 121 M C 1.931 178.145 176.300 -0.144 0.000 1.066 121 M CA 1.891 57.141 55.300 -0.084 0.000 1.107 121 M CB -0.488 32.073 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 2.091 56.670 54.840 -0.435 0.000 0.745 122 L CB -1.115 40.498 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 2.225 178.488 176.300 -0.062 0.000 1.137 123 R CA 1.631 57.664 56.100 -0.113 0.000 0.943 123 R CB -0.466 29.871 30.300 0.062 0.000 0.846 123 R HN 0.325 nan 8.270 nan 0.000 0.431 124 A N 0.713 123.494 122.820 -0.065 0.000 1.958 124 A HA -0.173 4.147 4.320 -0.000 0.000 0.221 124 A C 2.170 179.730 177.584 -0.041 0.000 1.178 124 A CA 1.686 53.699 52.037 -0.040 0.000 0.642 124 A CB -0.521 18.455 19.000 -0.039 0.000 0.816 124 A HN 0.426 nan 8.150 nan 0.000 0.453 125 L N -1.605 119.580 121.223 -0.063 0.000 2.354 125 L HA 0.128 4.468 4.340 -0.000 0.000 0.212 125 L C 1.731 178.580 176.870 -0.036 0.000 1.091 125 L CA 0.383 55.194 54.840 -0.048 0.000 0.828 125 L CB -0.013 42.013 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 1.645 178.525 176.870 0.017 0.000 1.120 126 L CA 0.322 55.157 54.840 -0.008 0.000 0.913 126 L CB -0.136 41.923 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 -0.496 3.464 3.960 -0.000 0.000 0.332 127 G HA3 -0.496 3.464 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 1.619 46.739 45.100 0.032 0.000 0.980 127 G HN 0.430 nan 8.290 nan 0.000 0.548 128 S N 0.777 116.502 115.700 0.040 0.000 2.365 128 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 128 S C 1.540 176.171 174.600 0.053 0.000 1.037 128 S CA 2.352 60.575 58.200 0.039 0.000 1.060 128 S CB -0.233 62.981 63.200 0.024 0.000 0.974 128 S HN 1.043 nan 8.310 nan 0.000 0.427 129 K N 2.171 122.603 120.400 0.053 0.000 2.121 129 K HA 0.133 4.453 4.320 -0.000 0.000 0.235 129 K C -0.656 176.016 176.600 0.120 0.000 1.200 129 K CA -0.025 56.298 56.287 0.060 0.000 1.115 129 K CB -0.809 31.715 32.500 0.040 0.000 1.474 129 K HN 0.653 nan 8.250 nan 0.000 0.295 130 H N 2.251 121.321 119.070 -0.001 0.000 2.538 130 H HA 0.301 4.857 4.556 -0.000 0.000 0.239 130 H C -1.354 173.973 175.328 -0.001 0.000 1.401 130 H CA -0.652 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 4.005 124.333 120.400 -0.120 0.000 2.385 131 K HA 0.373 4.693 4.320 -0.000 0.000 0.229 131 K C -1.330 175.182 176.600 -0.146 0.000 1.089 131 K CA -0.462 55.725 56.287 -0.167 0.000 1.060 131 K CB -0.183 32.275 32.500 -0.071 0.000 1.698 131 K HN 0.356 nan 8.250 nan 0.000 0.469 132 V N 3.361 123.134 119.914 -0.235 0.000 2.707 132 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 132 V C 0.306 176.335 176.094 -0.108 0.000 1.013 132 V CA -1.091 61.145 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 0.644 nan 8.190 nan 0.000 0.476 133 N N 4.902 123.553 118.700 -0.082 0.000 2.938 133 N HA 0.057 4.797 4.740 -0.000 0.000 0.286 133 N C 0.575 176.074 175.510 -0.019 0.000 1.316 133 N CA -0.432 52.585 53.050 -0.055 0.000 1.063 133 N CB 0.176 38.637 38.487 -0.043 0.000 1.388 133 N HN 0.839 nan 8.380 nan 0.000 0.545 134 M N -0.010 119.589 119.600 -0.001 0.000 2.240 134 M HA -0.033 4.447 4.480 -0.000 0.000 0.346 134 M C -0.329 175.979 176.300 0.014 0.000 1.236 134 M CA 0.683 55.993 55.300 0.016 0.000 0.986 134 M CB 0.315 32.940 32.600 0.041 0.000 1.786 134 M HN 0.354 nan 8.290 nan 0.000 0.457 135 D N 2.868 123.274 120.400 0.010 0.000 2.061 135 D HA 0.035 4.675 4.640 -0.000 0.000 0.314 135 D C 0.857 177.161 176.300 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 41.287 40.800 0.004 0.000 1.911 135 D HN 0.599 nan 8.370 nan 0.000 0.481 136 L N -0.494 120.732 121.223 0.005 0.000 2.325 136 L HA 0.144 4.484 4.340 -0.000 0.000 0.266 136 L C -0.978 175.894 176.870 0.004 0.000 1.134 136 L CA 0.038 54.881 54.840 0.005 0.000 1.406 136 L CB -0.285 41.776 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 0.164 4.504 4.340 -0.000 0.000 0.348 137 R C 0.487 176.788 176.300 0.003 0.000 0.826 137 R CA 0.732 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 0.334 nan 8.270 nan 0.000 0.402 138 A N 3.283 126.105 122.820 0.003 0.000 2.262 138 A HA 0.153 4.473 4.320 -0.000 0.000 0.273 138 A C 0.351 177.936 177.584 0.003 0.000 1.202 138 A CA -0.252 51.787 52.037 0.003 0.000 0.811 138 A CB 0.299 19.301 19.000 0.003 0.000 1.159 138 A HN 0.739 nan 8.150 nan 0.000 0.505 139 N N -1.633 117.069 118.700 0.003 0.000 2.480 139 N HA 0.516 5.256 4.740 -0.000 0.000 0.289 139 N C -1.804 173.708 175.510 0.002 0.000 1.073 139 N CA -0.318 52.734 53.050 0.002 0.000 0.885 139 N CB 1.182 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 0.592 4.932 4.340 -0.000 0.000 0.271 140 L C -0.770 176.101 176.870 0.001 0.000 0.993 140 L CA -0.741 54.100 54.840 0.002 0.000 0.819 140 L CB 1.412 43.472 42.059 0.002 0.000 1.294 140 L HN 0.481 nan 8.230 nan 0.000 0.414 141 K N 2.619 123.020 120.400 0.001 0.000 2.490 141 K HA -0.172 4.148 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 -0.071 32.430 32.500 0.001 0.000 0.792 141 K HN 0.676 nan 8.250 nan 0.000 0.479 142 Q N 1.781 121.582 119.800 0.000 0.000 1.406 142 Q HA 0.002 4.342 4.340 -0.000 0.000 0.606 142 Q C 0.080 176.080 176.000 0.000 0.000 0.922 142 Q CA 0.902 56.705 55.803 0.000 0.000 0.902 142 Q CB 0.346 29.084 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