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 3a0h_1_v DATA FIRST_RESID 5027 DATA SEQUENCE AELTPEVLTV PLNSEGKTIT LTEKQYLEGK RLFQYACASC HVGGITKTNP DATA SEQUENCE SLDLRTETLA LATPPRDNIE GLVDYMKNPT TYDGEQEIAE VHPSLRSADI DATA SEQUENCE FPKMRNLTEK DLVAIAGHIL VEPKILGDKW GGGKVYY 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 5027 A HA 0.000 nan 4.320 nan 0.000 0.244 5027 A C 0.000 177.553 177.584 -0.051 0.000 1.274 5027 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 5027 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 5028 E N -0.589 119.574 120.200 -0.061 0.000 2.256 5028 E HA 0.180 4.531 4.350 0.000 0.000 0.198 5028 E C 0.389 176.930 176.600 -0.098 0.000 0.908 5028 E CA 0.411 56.770 56.400 -0.068 0.000 0.915 5028 E CB 0.079 29.743 29.700 -0.061 0.000 0.890 5028 E HN 0.469 nan 8.360 nan 0.000 0.484 5029 L N 3.847 124.998 121.223 -0.120 0.000 2.391 5029 L HA 0.127 4.467 4.340 0.000 0.000 0.249 5029 L C 0.138 176.915 176.870 -0.155 0.000 1.308 5029 L CA 0.041 54.772 54.840 -0.183 0.000 1.209 5029 L CB -0.826 41.092 42.059 -0.235 0.000 1.401 5029 L HN -0.044 nan 8.230 nan 0.000 0.416 5030 T N 1.158 115.637 114.554 -0.126 0.000 2.766 5030 T HA 0.298 4.649 4.350 0.000 0.000 0.295 5030 T C -1.553 173.085 174.700 -0.103 0.000 1.024 5030 T CA -1.098 60.944 62.100 -0.098 0.000 1.018 5030 T CB 0.377 69.199 68.868 -0.077 0.000 1.002 5030 T HN 0.283 nan 8.240 nan 0.000 0.532 5031 P HA -0.160 nan 4.420 nan 0.000 0.213 5031 P C 1.815 179.073 177.300 -0.069 0.000 1.170 5031 P CA 1.199 64.258 63.100 -0.068 0.000 0.898 5031 P CB 0.017 31.687 31.700 -0.049 0.000 0.787 5032 E N -0.132 120.032 120.200 -0.060 0.000 2.208 5032 E HA -0.071 4.279 4.350 0.000 0.000 0.193 5032 E C 1.830 178.390 176.600 -0.067 0.000 0.988 5032 E CA 1.024 57.391 56.400 -0.054 0.000 0.828 5032 E CB -1.322 28.353 29.700 -0.042 0.000 0.763 5032 E HN 0.063 nan 8.360 nan 0.000 0.478 5033 V N 1.211 121.075 119.914 -0.084 0.000 3.078 5033 V HA -0.083 4.038 4.120 0.000 0.000 0.265 5033 V C 2.138 178.153 176.094 -0.132 0.000 1.122 5033 V CA 1.028 63.268 62.300 -0.101 0.000 1.141 5033 V CB -0.403 31.353 31.823 -0.111 0.000 0.735 5033 V HN 0.244 nan 8.190 nan 0.000 0.498 5034 L N -0.828 120.316 121.223 -0.131 0.000 2.728 5034 L HA 0.227 4.568 4.340 0.000 0.000 0.238 5034 L C 0.472 177.290 176.870 -0.087 0.000 1.143 5034 L CA 0.165 54.915 54.840 -0.149 0.000 0.937 5034 L CB 0.514 42.466 42.059 -0.178 0.000 1.225 5034 L HN 0.241 nan 8.230 nan 0.000 0.507 5035 T N 0.750 115.262 114.554 -0.069 0.000 2.767 5035 T HA 0.482 4.833 4.350 0.000 0.000 0.288 5035 T C -0.341 174.336 174.700 -0.037 0.000 0.963 5035 T CA -0.265 61.809 62.100 -0.044 0.000 1.019 5035 T CB 1.617 70.462 68.868 -0.038 0.000 0.923 5035 T HN 0.070 nan 8.240 nan 0.000 0.468 5036 V N 1.394 121.292 119.914 -0.026 0.000 3.130 5036 V HA 0.801 4.921 4.120 0.000 0.000 0.310 5036 V C -2.925 173.164 176.094 -0.009 0.000 1.158 5036 V CA -3.144 59.145 62.300 -0.018 0.000 1.029 5036 V CB 1.966 33.779 31.823 -0.017 0.000 1.057 5036 V HN 0.528 nan 8.190 nan 0.000 0.436 5037 P HA 0.128 nan 4.420 nan 0.000 0.264 5037 P C 0.218 177.520 177.300 0.003 0.000 1.193 5037 P CA 0.198 63.298 63.100 0.001 0.000 0.763 5037 P CB 1.538 33.242 31.700 0.006 0.000 0.810 5038 L N 4.303 125.528 121.223 0.003 0.000 2.194 5038 L HA 0.243 4.583 4.340 0.000 0.000 0.197 5038 L C 0.850 177.724 176.870 0.008 0.000 1.106 5038 L CA 0.906 55.749 54.840 0.005 0.000 0.785 5038 L CB -0.285 41.776 42.059 0.003 0.000 0.960 5038 L HN 0.335 nan 8.230 nan 0.000 0.465 5039 N N -1.267 117.438 118.700 0.007 0.000 2.443 5039 N HA 0.084 4.824 4.740 0.000 0.000 0.293 5039 N C 0.768 176.284 175.510 0.010 0.000 1.159 5039 N CA 0.414 53.469 53.050 0.009 0.000 0.904 5039 N CB 1.581 40.073 38.487 0.008 0.000 1.214 5039 N HN 0.321 nan 8.380 nan 0.000 0.513 5040 S N 0.821 116.529 115.700 0.012 0.000 2.584 5040 S HA -0.066 4.405 4.470 0.000 0.000 0.240 5040 S C 0.619 175.225 174.600 0.011 0.000 0.975 5040 S CA 0.819 59.027 58.200 0.013 0.000 0.949 5040 S CB -0.205 63.004 63.200 0.015 0.000 0.761 5040 S HN 0.647 nan 8.310 nan 0.000 0.536 5041 E N 0.216 120.421 120.200 0.009 0.000 2.481 5041 E HA 0.305 4.656 4.350 0.000 0.000 0.198 5041 E C 1.397 178.001 176.600 0.006 0.000 1.027 5041 E CA 0.304 56.709 56.400 0.008 0.000 0.900 5041 E CB 0.369 30.073 29.700 0.007 0.000 0.993 5041 E HN 0.670 nan 8.360 nan 0.000 0.482 5042 G N 2.272 111.075 108.800 0.006 0.000 2.376 5042 G HA2 -0.268 3.692 3.960 0.000 0.000 0.208 5042 G HA3 -0.268 3.692 3.960 0.000 0.000 0.208 5042 G C 0.405 175.306 174.900 0.002 0.000 1.032 5042 G CA -0.204 44.898 45.100 0.004 0.000 0.641 5042 G HN 0.151 nan 8.290 nan 0.000 0.503 5043 K N 2.323 122.724 120.400 0.002 0.000 2.511 5043 K HA 0.349 4.669 4.320 0.000 0.000 0.280 5043 K C 0.537 177.137 176.600 -0.000 0.000 1.008 5043 K CA 1.126 57.413 56.287 0.001 0.000 1.050 5043 K CB 0.156 32.657 32.500 0.001 0.000 0.889 5043 K HN 0.492 nan 8.250 nan 0.000 0.484 5044 T N 1.819 116.372 114.554 -0.003 0.000 2.797 5044 T HA 0.385 4.736 4.350 0.000 0.000 0.279 5044 T C 0.623 175.319 174.700 -0.006 0.000 0.991 5044 T CA -0.926 61.170 62.100 -0.005 0.000 0.979 5044 T CB 0.758 69.621 68.868 -0.009 0.000 0.943 5044 T HN 0.421 nan 8.240 nan 0.000 0.444 5045 I N 2.719 123.285 120.570 -0.006 0.000 3.883 5045 I HA 0.153 4.323 4.170 0.000 0.000 0.326 5045 I C 1.700 177.812 176.117 -0.009 0.000 1.283 5045 I CA 0.459 61.755 61.300 -0.006 0.000 1.161 5045 I CB -1.646 36.353 38.000 -0.002 0.000 1.012 5045 I HN 1.162 nan 8.210 nan 0.000 0.421 5046 T N -0.619 113.926 114.554 -0.015 0.000 9.146 5046 T HA -0.281 4.070 4.350 0.000 0.000 0.631 5046 T C -0.023 174.665 174.700 -0.020 0.000 1.221 5046 T CA 1.034 63.121 62.100 -0.022 0.000 3.343 5046 T CB -0.932 67.923 68.868 -0.022 0.000 2.456 5046 T HN 0.386 nan 8.240 nan 0.000 0.348 5047 L N -1.628 119.582 121.223 -0.022 0.000 3.186 5047 L HA 0.573 4.913 4.340 0.000 0.000 0.297 5047 L C -0.370 176.492 176.870 -0.015 0.000 0.904 5047 L CA 0.003 54.835 54.840 -0.013 0.000 1.061 5047 L CB 0.743 42.797 42.059 -0.007 0.000 1.643 5047 L HN 1.691 nan 8.230 nan 0.000 0.370 5048 T N -3.436 111.120 114.554 0.002 0.000 2.907 5048 T HA 0.510 4.860 4.350 0.000 0.000 0.290 5048 T C 0.339 175.055 174.700 0.026 0.000 1.066 5048 T CA -0.258 61.845 62.100 0.005 0.000 1.012 5048 T CB 1.817 70.693 68.868 0.012 0.000 1.184 5048 T HN 0.628 nan 8.240 nan 0.000 0.522 5049 E N -0.197 120.014 120.200 0.019 0.000 2.216 5049 E HA -0.006 4.344 4.350 0.000 0.000 0.192 5049 E C 1.797 178.450 176.600 0.087 0.000 0.988 5049 E CA 0.601 57.029 56.400 0.047 0.000 0.834 5049 E CB 0.129 29.839 29.700 0.016 0.000 0.772 5049 E HN 0.425 nan 8.360 nan 0.000 0.479 5050 K N 0.388 120.819 120.400 0.052 0.000 1.973 5050 K HA -0.140 4.180 4.320 0.000 0.000 0.210 5050 K C 2.186 178.815 176.600 0.049 0.000 1.045 5050 K CA 1.290 57.601 56.287 0.041 0.000 0.937 5050 K CB -0.510 32.003 32.500 0.022 0.000 0.721 5050 K HN 0.205 nan 8.250 nan 0.000 0.438 5051 Q N -0.137 119.694 119.800 0.050 0.000 2.045 5051 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 5051 Q C 2.128 178.169 176.000 0.068 0.000 0.991 5051 Q CA 1.886 57.717 55.803 0.048 0.000 0.851 5051 Q CB -0.472 28.292 28.738 0.044 0.000 0.911 5051 Q HN 0.298 nan 8.270 nan 0.000 0.418 5052 Y N 1.337 121.619 120.300 -0.031 0.000 2.069 5052 Y HA -0.322 4.229 4.550 0.000 0.000 0.278 5052 Y C 1.895 177.785 175.900 -0.016 0.000 1.175 5052 Y CA 1.685 59.752 58.100 -0.055 0.000 1.134 5052 Y CB -0.477 37.928 38.460 -0.091 0.000 0.965 5052 Y HN 0.057 nan 8.280 nan 0.000 0.498 5053 L N -0.081 121.140 121.223 -0.004 0.000 1.971 5053 L HA -0.290 4.050 4.340 0.000 0.000 0.215 5053 L C 2.602 179.425 176.870 -0.078 0.000 1.072 5053 L CA 1.928 56.725 54.840 -0.071 0.000 0.758 5053 L CB -0.653 41.415 42.059 0.017 0.000 0.889 5053 L HN 0.259 nan 8.230 nan 0.000 0.433 5054 E N -0.075 120.107 120.200 -0.031 0.000 2.187 5054 E HA -0.223 4.127 4.350 0.000 0.000 0.199 5054 E C 1.994 178.589 176.600 -0.008 0.000 1.004 5054 E CA 1.308 57.698 56.400 -0.017 0.000 0.813 5054 E CB -0.385 29.312 29.700 -0.005 0.000 0.736 5054 E HN 0.632 nan 8.360 nan 0.000 0.468 5055 G N 1.619 110.403 108.800 -0.027 0.000 2.480 5055 G HA2 -0.347 3.613 3.960 0.000 0.000 0.216 5055 G HA3 -0.347 3.613 3.960 0.000 0.000 0.216 5055 G C 1.656 176.665 174.900 0.182 0.000 1.200 5055 G CA 1.305 46.439 45.100 0.057 0.000 0.782 5055 G HN 0.254 nan 8.290 nan 0.000 0.554 5056 K N 0.410 120.893 120.400 0.139 0.000 1.978 5056 K HA -0.144 4.176 4.320 0.000 0.000 0.214 5056 K C 2.566 179.201 176.600 0.059 0.000 1.049 5056 K CA 1.732 58.109 56.287 0.150 0.000 0.939 5056 K CB -0.365 32.124 32.500 -0.019 0.000 0.721 5056 K HN 0.226 nan 8.250 nan 0.000 0.441 5057 R N 0.366 120.878 120.500 0.021 0.000 2.134 5057 R HA -0.218 4.123 4.340 0.000 0.000 0.248 5057 R C 2.014 178.354 176.300 0.067 0.000 1.143 5057 R CA 1.903 58.017 56.100 0.023 0.000 0.957 5057 R CB -0.422 29.872 30.300 -0.009 0.000 0.867 5057 R HN 0.232 nan 8.270 nan 0.000 0.441 5058 L N 0.302 121.565 121.223 0.068 0.000 1.938 5058 L HA -0.166 4.174 4.340 0.000 0.000 0.212 5058 L C 2.410 179.358 176.870 0.131 0.000 1.085 5058 L CA 1.935 56.847 54.840 0.120 0.000 0.760 5058 L CB -1.608 40.495 42.059 0.074 0.000 0.888 5058 L HN 0.309 nan 8.230 nan 0.000 0.433 5059 F N 0.616 120.455 119.950 -0.186 0.000 2.071 5059 F HA -0.481 4.046 4.527 0.001 0.000 0.291 5059 F C 2.720 178.423 175.800 -0.161 0.000 1.070 5059 F CA 1.971 59.798 58.000 -0.288 0.000 1.262 5059 F CB 0.142 38.743 39.000 -0.664 0.000 0.983 5059 F HN 0.358 nan 8.300 nan 0.000 0.493 5060 Q N -1.656 118.082 119.800 -0.104 0.000 2.137 5060 Q HA -0.220 4.120 4.340 0.000 0.000 0.198 5060 Q C 1.844 177.809 176.000 -0.058 0.000 0.960 5060 Q CA 1.654 57.360 55.803 -0.162 0.000 0.847 5060 Q CB -0.403 28.289 28.738 -0.078 0.000 0.915 5060 Q HN 0.696 nan 8.270 nan 0.000 0.448 5061 Y N 0.612 120.872 120.300 -0.067 0.000 2.286 5061 Y HA 0.038 4.588 4.550 0.000 0.000 0.293 5061 Y C 2.050 177.930 175.900 -0.033 0.000 1.124 5061 Y CA 0.993 59.069 58.100 -0.040 0.000 1.178 5061 Y CB -0.226 38.220 38.460 -0.022 0.000 1.010 5061 Y HN 0.026 nan 8.280 nan 0.000 0.536 5062 A N -0.778 121.977 122.820 -0.108 0.000 2.172 5062 A HA 0.086 4.406 4.320 0.000 0.000 0.216 5062 A C 0.664 178.128 177.584 -0.200 0.000 1.154 5062 A CA 0.985 52.928 52.037 -0.158 0.000 0.701 5062 A CB -1.214 17.788 19.000 0.003 0.000 0.789 5062 A HN 0.588 nan 8.150 nan 0.000 0.465 5063 C N -3.369 115.809 119.300 -0.203 0.000 1.548 5063 C HA 0.087 4.547 4.460 0.000 0.000 0.188 5063 C C 1.040 175.904 174.990 -0.211 0.000 0.397 5063 C CA -0.658 58.244 59.018 -0.194 0.000 1.860 5063 C CB -1.550 26.087 27.740 -0.173 0.000 2.836 5063 C HN 1.148 nan 8.230 nan 0.000 0.937 5064 A N 3.182 125.841 122.820 -0.269 0.000 2.379 5064 A HA 0.358 4.678 4.320 0.000 0.000 0.236 5064 A C 1.599 179.109 177.584 -0.123 0.000 1.272 5064 A CA 1.054 52.910 52.037 -0.301 0.000 0.886 5064 A CB -0.085 18.644 19.000 -0.451 0.000 0.962 5064 A HN 1.667 nan 8.150 nan 0.000 0.504 5065 S N 0.010 115.656 115.700 -0.089 0.000 2.368 5065 S HA -0.248 4.222 4.470 0.000 0.000 0.225 5065 S C 1.885 176.462 174.600 -0.038 0.000 1.030 5065 S CA 1.619 59.786 58.200 -0.055 0.000 0.999 5065 S CB -1.325 61.847 63.200 -0.047 0.000 0.844 5065 S HN 0.900 nan 8.310 nan 0.000 0.459 5066 C N -0.014 119.264 119.300 -0.037 0.000 2.507 5066 C HA 0.275 4.735 4.460 0.000 0.000 0.280 5066 C C 2.261 177.208 174.990 -0.071 0.000 1.345 5066 C CA 0.005 58.984 59.018 -0.065 0.000 1.736 5066 C CB -1.616 26.061 27.740 -0.104 0.000 2.060 5066 C HN 0.552 nan 8.230 nan 0.000 0.498 5067 H N 1.456 120.472 119.070 -0.089 0.000 2.524 5067 H HA 0.275 4.831 4.556 0.000 0.000 0.280 5067 H C 0.871 176.139 175.328 -0.101 0.000 1.018 5067 H CA 0.536 56.538 56.048 -0.078 0.000 1.165 5067 H CB 0.031 29.759 29.762 -0.058 0.000 1.411 5067 H HN 0.449 nan 8.280 nan 0.000 0.569 5068 V N -0.467 119.451 119.914 0.007 0.000 2.872 5068 V HA 0.400 4.521 4.120 0.000 0.000 0.307 5068 V C 1.100 177.248 176.094 0.090 0.000 1.072 5068 V CA 0.591 62.873 62.300 -0.029 0.000 1.148 5068 V CB 0.532 32.344 31.823 -0.018 0.000 0.954 5068 V HN 0.623 nan 8.190 nan 0.000 0.490 5069 G N 4.156 113.040 108.800 0.140 0.000 2.611 5069 G HA2 -0.061 3.899 3.960 0.000 0.000 0.301 5069 G HA3 -0.061 3.899 3.960 0.000 0.000 0.301 5069 G C 0.596 175.778 174.900 0.470 0.000 1.233 5069 G CA 0.127 45.419 45.100 0.319 0.000 0.993 5069 G HN 2.418 nan 8.290 nan 0.000 0.553 5070 G N 0.180 109.093 108.800 0.189 0.000 4.782 5070 G HA2 0.770 4.730 3.960 0.000 0.000 0.327 5070 G HA3 0.770 4.730 3.960 0.000 0.000 0.327 5070 G C 0.024 174.740 174.900 -0.307 0.000 1.466 5070 G CA 0.599 45.373 45.100 -0.544 0.000 1.017 5070 G HN 1.641 nan 8.290 nan 0.000 0.543 5071 I N -3.001 117.501 120.570 -0.114 0.000 3.553 5071 I HA 0.838 5.008 4.170 0.000 0.000 0.310 5071 I C -0.901 175.136 176.117 -0.132 0.000 1.227 5071 I CA -1.303 59.942 61.300 -0.092 0.000 1.050 5071 I CB 1.968 39.955 38.000 -0.022 0.000 1.315 5071 I HN -0.145 nan 8.210 nan 0.000 0.452 5072 T N 0.478 114.922 114.554 -0.183 0.000 3.305 5072 T HA 0.301 4.651 4.350 0.000 0.000 0.309 5072 T C 0.094 174.655 174.700 -0.231 0.000 0.889 5072 T CA -0.626 61.263 62.100 -0.351 0.000 1.386 5072 T CB 0.896 69.530 68.868 -0.390 0.000 0.929 5072 T HN 0.610 nan 8.240 nan 0.000 0.538 5073 K N 0.707 120.997 120.400 -0.183 0.000 2.127 5073 K HA -0.161 4.159 4.320 0.000 0.000 0.208 5073 K C 2.056 178.592 176.600 -0.106 0.000 1.047 5073 K CA 1.778 57.996 56.287 -0.113 0.000 0.927 5073 K CB -0.181 32.272 32.500 -0.080 0.000 0.716 5073 K HN 0.381 nan 8.250 nan 0.000 0.450 5074 T N 0.483 114.957 114.554 -0.132 0.000 2.821 5074 T HA -0.093 4.257 4.350 0.000 0.000 0.267 5074 T C 0.893 175.545 174.700 -0.081 0.000 1.046 5074 T CA 1.014 63.061 62.100 -0.089 0.000 1.139 5074 T CB -0.032 68.786 68.868 -0.083 0.000 0.871 5074 T HN 0.127 nan 8.240 nan 0.000 0.454 5075 N N 0.252 118.888 118.700 -0.107 0.000 2.725 5075 N HA 0.244 4.984 4.740 0.000 0.000 0.248 5075 N C -2.661 172.800 175.510 -0.082 0.000 1.402 5075 N CA -1.640 51.364 53.050 -0.077 0.000 0.766 5075 N CB 1.464 39.915 38.487 -0.061 0.000 1.223 5075 N HN -0.080 nan 8.380 nan 0.000 0.515 5076 P HA -0.109 nan 4.420 nan 0.000 0.220 5076 P C 1.044 178.315 177.300 -0.048 0.000 1.142 5076 P CA 1.145 64.205 63.100 -0.068 0.000 0.801 5076 P CB 0.442 32.108 31.700 -0.056 0.000 0.764 5077 S N -1.330 114.349 115.700 -0.035 0.000 2.447 5077 S HA -0.021 4.449 4.470 0.000 0.000 0.233 5077 S C 0.838 175.441 174.600 0.004 0.000 1.006 5077 S CA 0.694 58.884 58.200 -0.017 0.000 0.957 5077 S CB -0.450 62.742 63.200 -0.013 0.000 0.773 5077 S HN 0.132 nan 8.310 nan 0.000 0.507 5078 L N 2.487 123.709 121.223 -0.000 0.000 2.307 5078 L HA 0.475 4.815 4.340 0.000 0.000 0.284 5078 L C -0.612 176.242 176.870 -0.027 0.000 1.023 5078 L CA -0.875 53.984 54.840 0.032 0.000 0.810 5078 L CB 1.504 43.599 42.059 0.060 0.000 1.231 5078 L HN 0.147 nan 8.230 nan 0.000 0.423 5079 D N 2.089 122.474 120.400 -0.025 0.000 2.525 5079 D HA 0.425 5.065 4.640 0.000 0.000 0.249 5079 D C 0.188 176.415 176.300 -0.122 0.000 1.072 5079 D CA -0.763 53.176 54.000 -0.102 0.000 1.067 5079 D CB 1.354 42.078 40.800 -0.126 0.000 1.282 5079 D HN 0.315 nan 8.370 nan 0.000 0.587 5080 L N -0.919 120.144 121.223 -0.267 0.000 2.700 5080 L HA 0.263 4.604 4.340 0.000 0.000 0.234 5080 L C 0.877 177.620 176.870 -0.211 0.000 1.156 5080 L CA -0.452 54.250 54.840 -0.231 0.000 0.946 5080 L CB -0.282 41.633 42.059 -0.240 0.000 1.216 5080 L HN 0.142 nan 8.230 nan 0.000 0.493 5081 R N 0.354 120.705 120.500 -0.249 0.000 2.623 5081 R HA 0.020 4.360 4.340 0.000 0.000 0.271 5081 R C 1.270 177.610 176.300 0.067 0.000 1.043 5081 R CA 0.084 56.147 56.100 -0.062 0.000 1.083 5081 R CB 0.895 31.168 30.300 -0.045 0.000 0.974 5081 R HN 0.084 nan 8.270 nan 0.000 0.436 5082 T N 2.934 117.580 114.554 0.154 0.000 2.602 5082 T HA -0.279 4.072 4.350 0.000 0.000 0.264 5082 T C 1.382 176.123 174.700 0.068 0.000 1.085 5082 T CA 2.198 64.364 62.100 0.110 0.000 1.164 5082 T CB -0.153 68.778 68.868 0.105 0.000 0.860 5082 T HN 0.635 nan 8.240 nan 0.000 0.442 5083 E N 0.368 120.606 120.200 0.064 0.000 2.070 5083 E HA -0.129 4.221 4.350 0.000 0.000 0.197 5083 E C 2.539 179.181 176.600 0.071 0.000 1.004 5083 E CA 1.696 58.133 56.400 0.060 0.000 0.805 5083 E CB -0.505 29.230 29.700 0.058 0.000 0.744 5083 E HN 0.430 nan 8.360 nan 0.000 0.451 5084 T N 1.075 115.670 114.554 0.068 0.000 2.720 5084 T HA -0.148 4.202 4.350 0.000 0.000 0.268 5084 T C 1.808 176.520 174.700 0.022 0.000 1.037 5084 T CA 1.051 63.208 62.100 0.095 0.000 1.144 5084 T CB -0.229 68.679 68.868 0.067 0.000 0.864 5084 T HN 0.091 nan 8.240 nan 0.000 0.444 5085 L N 0.493 121.708 121.223 -0.013 0.000 2.217 5085 L HA 0.034 4.374 4.340 0.000 0.000 0.211 5085 L C 2.921 179.775 176.870 -0.026 0.000 1.107 5085 L CA 0.806 55.613 54.840 -0.055 0.000 0.783 5085 L CB -0.580 41.471 42.059 -0.014 0.000 0.919 5085 L HN 0.225 nan 8.230 nan 0.000 0.442 5086 A N 0.379 123.213 122.820 0.022 0.000 1.897 5086 A HA -0.062 4.258 4.320 0.000 0.000 0.215 5086 A C 2.159 179.783 177.584 0.066 0.000 1.181 5086 A CA 1.057 53.118 52.037 0.040 0.000 0.620 5086 A CB -0.550 18.478 19.000 0.048 0.000 0.821 5086 A HN 0.368 nan 8.150 nan 0.000 0.443 5087 L N -0.375 120.917 121.223 0.116 0.000 2.376 5087 L HA 0.072 4.412 4.340 0.000 0.000 0.219 5087 L C 1.777 178.845 176.870 0.330 0.000 1.133 5087 L CA 0.074 55.038 54.840 0.206 0.000 0.816 5087 L CB -1.045 41.165 42.059 0.252 0.000 0.933 5087 L HN 0.397 nan 8.230 nan 0.000 0.449 5088 A N 0.702 123.569 122.820 0.079 0.000 2.407 5088 A HA 0.294 4.614 4.320 0.000 0.000 0.257 5088 A C 0.592 178.217 177.584 0.067 0.000 1.131 5088 A CA 0.742 52.656 52.037 -0.207 0.000 0.803 5088 A CB -0.013 18.724 19.000 -0.438 0.000 1.083 5088 A HN 0.342 nan 8.150 nan 0.000 0.512 5089 T N -1.080 113.506 114.554 0.054 0.000 3.031 5089 T HA 0.632 4.982 4.350 0.000 0.000 0.305 5089 T C -2.711 172.000 174.700 0.019 0.000 0.985 5089 T CA -1.245 60.895 62.100 0.067 0.000 1.008 5089 T CB 1.850 70.783 68.868 0.108 0.000 1.005 5089 T HN 0.592 nan 8.240 nan 0.000 0.444 5090 P HA 0.377 nan 4.420 nan 0.000 0.275 5090 P C -2.569 174.741 177.300 0.016 0.000 1.266 5090 P CA -1.573 61.537 63.100 0.016 0.000 0.793 5090 P CB -0.430 31.275 31.700 0.008 0.000 1.074 5091 P HA -0.013 nan 4.420 nan 0.000 0.263 5091 P C 0.258 177.568 177.300 0.017 0.000 1.175 5091 P CA 0.484 63.596 63.100 0.020 0.000 0.761 5091 P CB 0.330 32.044 31.700 0.023 0.000 0.794 5092 R N 2.160 122.665 120.500 0.008 0.000 2.629 5092 R HA 0.083 4.424 4.340 0.000 0.000 0.386 5092 R C 0.514 176.824 176.300 0.016 0.000 1.071 5092 R CA 0.176 56.290 56.100 0.023 0.000 1.104 5092 R CB -0.131 30.184 30.300 0.025 0.000 1.370 5092 R HN 0.579 nan 8.270 nan 0.000 0.574 5093 D N -1.808 118.602 120.400 0.017 0.000 2.360 5093 D HA -0.001 4.640 4.640 0.000 0.000 0.210 5093 D C 0.014 176.326 176.300 0.020 0.000 1.047 5093 D CA -0.124 53.889 54.000 0.021 0.000 0.854 5093 D CB 0.190 41.005 40.800 0.025 0.000 0.936 5093 D HN -0.202 nan 8.370 nan 0.000 0.514 5094 N N 1.086 119.797 118.700 0.019 0.000 2.520 5094 N HA 0.082 4.823 4.740 0.000 0.000 0.273 5094 N C 0.887 176.406 175.510 0.015 0.000 1.155 5094 N CA -0.281 52.779 53.050 0.017 0.000 0.967 5094 N CB 1.432 39.929 38.487 0.018 0.000 1.092 5094 N HN 0.122 nan 8.380 nan 0.000 0.457 5095 I N 0.874 121.451 120.570 0.011 0.000 2.657 5095 I HA -0.289 3.881 4.170 0.000 0.000 0.261 5095 I C 1.516 177.640 176.117 0.012 0.000 1.212 5095 I CA 1.380 62.684 61.300 0.008 0.000 1.453 5095 I CB 0.295 38.298 38.000 0.005 0.000 1.092 5095 I HN 0.469 nan 8.210 nan 0.000 0.452 5096 E N 0.675 120.884 120.200 0.015 0.000 2.012 5096 E HA -0.009 4.341 4.350 0.000 0.000 0.192 5096 E C 1.994 178.611 176.600 0.029 0.000 0.977 5096 E CA 1.389 57.800 56.400 0.019 0.000 0.832 5096 E CB -1.002 28.708 29.700 0.017 0.000 0.790 5096 E HN 0.429 nan 8.360 nan 0.000 0.466 5097 G N 2.103 110.922 108.800 0.033 0.000 2.863 5097 G HA2 -0.358 3.602 3.960 0.000 0.000 0.248 5097 G HA3 -0.358 3.602 3.960 0.000 0.000 0.248 5097 G C 1.357 176.307 174.900 0.084 0.000 1.155 5097 G CA 1.884 47.014 45.100 0.051 0.000 0.752 5097 G HN 0.281 nan 8.290 nan 0.000 0.666 5098 L N 0.645 121.909 121.223 0.069 0.000 2.151 5098 L HA -0.151 4.189 4.340 0.000 0.000 0.215 5098 L C 3.199 180.121 176.870 0.086 0.000 1.084 5098 L CA 1.304 56.187 54.840 0.071 0.000 0.764 5098 L CB -1.707 40.350 42.059 -0.004 0.000 0.891 5098 L HN 0.230 nan 8.230 nan 0.000 0.435 5099 V N 0.139 120.088 119.914 0.058 0.000 2.270 5099 V HA -0.293 3.828 4.120 0.000 0.000 0.245 5099 V C 2.403 178.538 176.094 0.068 0.000 1.043 5099 V CA 1.890 64.220 62.300 0.049 0.000 1.014 5099 V CB -0.569 31.272 31.823 0.030 0.000 0.645 5099 V HN 0.370 nan 8.190 nan 0.000 0.447 5100 D N -1.035 119.405 120.400 0.067 0.000 2.108 5100 D HA -0.284 4.357 4.640 0.000 0.000 0.190 5100 D C 2.016 178.367 176.300 0.084 0.000 0.995 5100 D CA 1.951 55.981 54.000 0.050 0.000 0.834 5100 D CB -0.279 40.538 40.800 0.028 0.000 0.967 5100 D HN 0.388 nan 8.370 nan 0.000 0.446 5101 Y N 0.747 121.050 120.300 0.004 0.000 1.956 5101 Y HA -0.348 4.202 4.550 0.001 0.000 0.258 5101 Y C 2.524 178.415 175.900 -0.014 0.000 1.152 5101 Y CA 2.190 60.300 58.100 0.016 0.000 1.093 5101 Y CB -0.916 37.562 38.460 0.031 0.000 0.945 5101 Y HN 0.098 nan 8.280 nan 0.000 0.488 5102 M N -0.284 119.469 119.600 0.256 0.000 2.146 5102 M HA -0.344 4.136 4.480 0.000 0.000 0.256 5102 M C 2.084 178.413 176.300 0.047 0.000 1.075 5102 M CA 1.991 57.333 55.300 0.069 0.000 1.082 5102 M CB -0.456 32.148 32.600 0.007 0.000 1.355 5102 M HN 0.237 nan 8.290 nan 0.000 0.402 5103 K N 0.307 120.743 120.400 0.059 0.000 1.967 5103 K HA -0.093 4.227 4.320 0.000 0.000 0.212 5103 K C 0.800 177.420 176.600 0.033 0.000 1.044 5103 K CA 1.112 57.421 56.287 0.036 0.000 0.942 5103 K CB -0.190 32.327 32.500 0.029 0.000 0.726 5103 K HN 0.232 nan 8.250 nan 0.000 0.440 5104 N N 0.697 119.413 118.700 0.026 0.000 2.346 5104 N HA 0.212 4.952 4.740 0.000 0.000 0.289 5104 N C -2.978 172.493 175.510 -0.066 0.000 1.027 5104 N CA -2.178 50.870 53.050 -0.003 0.000 0.864 5104 N CB 2.081 40.556 38.487 -0.020 0.000 1.370 5104 N HN -0.165 nan 8.380 nan 0.000 0.481 5105 P HA 0.323 nan 4.420 nan 0.000 0.287 5105 P C -1.155 175.936 177.300 -0.348 0.000 1.270 5105 P CA -0.297 62.626 63.100 -0.295 0.000 0.844 5105 P CB 1.681 33.548 31.700 0.277 0.000 1.068 5106 T N -1.918 112.248 114.554 -0.646 0.000 2.916 5106 T HA 0.498 4.848 4.350 0.000 0.000 0.305 5106 T C 0.351 174.947 174.700 -0.174 0.000 1.119 5106 T CA -0.420 61.501 62.100 -0.297 0.000 1.008 5106 T CB 0.755 69.469 68.868 -0.256 0.000 1.129 5106 T HN 0.505 nan 8.240 nan 0.000 0.480 5107 T N 0.765 115.307 114.554 -0.020 0.000 2.732 5107 T HA 0.110 4.460 4.350 0.000 0.000 0.365 5107 T C 0.754 175.529 174.700 0.125 0.000 1.077 5107 T CA -0.231 61.915 62.100 0.076 0.000 1.044 5107 T CB -0.182 68.734 68.868 0.081 0.000 1.220 5107 T HN 0.727 nan 8.240 nan 0.000 0.517 5108 Y N -0.513 119.811 120.300 0.041 0.000 2.462 5108 Y HA 0.086 4.636 4.550 0.000 0.000 0.293 5108 Y C 1.665 177.579 175.900 0.023 0.000 1.195 5108 Y CA -0.266 57.860 58.100 0.044 0.000 1.276 5108 Y CB 0.082 38.566 38.460 0.040 0.000 1.082 5108 Y HN 0.632 nan 8.280 nan 0.000 0.514 5109 D N -0.869 119.650 120.400 0.199 0.000 2.338 5109 D HA 0.092 4.733 4.640 0.000 0.000 0.224 5109 D C 1.803 178.151 176.300 0.080 0.000 0.967 5109 D CA 1.512 55.580 54.000 0.114 0.000 0.896 5109 D CB 0.238 41.076 40.800 0.063 0.000 1.028 5109 D HN 0.363 nan 8.370 nan 0.000 0.493 5110 G N 1.068 109.897 108.800 0.048 0.000 2.148 5110 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 5110 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 5110 G C 1.033 175.936 174.900 0.004 0.000 0.981 5110 G CA 0.729 45.832 45.100 0.005 0.000 0.670 5110 G HN 0.304 nan 8.290 nan 0.000 0.528 5111 E N -0.028 120.181 120.200 0.016 0.000 2.045 5111 E HA 0.021 4.372 4.350 0.000 0.000 0.190 5111 E C 1.576 178.179 176.600 0.004 0.000 0.968 5111 E CA 1.483 57.890 56.400 0.012 0.000 0.813 5111 E CB 0.009 29.719 29.700 0.018 0.000 0.780 5111 E HN 0.904 nan 8.360 nan 0.000 0.455 5112 Q N 0.929 120.733 119.800 0.006 0.000 2.365 5112 Q HA 0.384 4.724 4.340 0.000 0.000 0.269 5112 Q C -0.859 175.138 176.000 -0.004 0.000 1.061 5112 Q CA -0.615 55.190 55.803 0.003 0.000 0.816 5112 Q CB 1.663 30.408 28.738 0.012 0.000 1.325 5112 Q HN -0.151 nan 8.270 nan 0.000 0.446 5113 E N 2.572 122.768 120.200 -0.008 0.000 2.415 5113 E HA -0.005 4.345 4.350 0.000 0.000 0.263 5113 E C 0.080 176.690 176.600 0.018 0.000 0.995 5113 E CA 0.136 56.528 56.400 -0.013 0.000 0.915 5113 E CB 0.986 30.683 29.700 -0.006 0.000 0.951 5113 E HN 0.664 nan 8.360 nan 0.000 0.449 5114 I N 2.149 122.737 120.570 0.031 0.000 3.875 5114 I HA 0.039 4.209 4.170 0.000 0.000 0.329 5114 I C 1.756 177.961 176.117 0.148 0.000 1.295 5114 I CA 0.236 61.590 61.300 0.091 0.000 1.129 5114 I CB 0.039 38.107 38.000 0.113 0.000 1.008 5114 I HN 0.608 nan 8.210 nan 0.000 0.413 5115 A N 1.280 124.167 122.820 0.112 0.000 1.954 5115 A HA -0.349 3.971 4.320 0.000 0.000 0.222 5115 A C 2.213 179.899 177.584 0.170 0.000 1.199 5115 A CA 2.589 54.705 52.037 0.131 0.000 0.657 5115 A CB -0.719 18.324 19.000 0.073 0.000 0.823 5115 A HN 0.735 nan 8.150 nan 0.000 0.463 5116 E N -0.906 119.373 120.200 0.131 0.000 2.208 5116 E HA -0.041 4.309 4.350 0.000 0.000 0.193 5116 E C 1.132 177.838 176.600 0.178 0.000 0.988 5116 E CA 1.132 57.599 56.400 0.112 0.000 0.828 5116 E CB 0.038 29.773 29.700 0.058 0.000 0.763 5116 E HN 0.370 nan 8.360 nan 0.000 0.478 5117 V N -0.041 120.019 119.914 0.244 0.000 3.621 5117 V HA 0.116 4.236 4.120 0.000 0.000 0.285 5117 V C 0.284 176.655 176.094 0.463 0.000 1.346 5117 V CA 0.146 62.630 62.300 0.307 0.000 1.104 5117 V CB -0.126 31.807 31.823 0.183 0.000 0.913 5117 V HN 0.252 nan 8.190 nan 0.000 0.432 5118 H N 0.513 119.786 119.070 0.340 0.000 2.667 5118 H HA 0.340 4.897 4.556 0.000 0.000 0.353 5118 H C -2.860 172.541 175.328 0.123 0.000 1.072 5118 H CA -2.590 53.545 56.048 0.145 0.000 1.214 5118 H CB 2.881 32.742 29.762 0.165 0.000 1.600 5118 H HN 0.023 nan 8.280 nan 0.000 0.527 5119 P HA -0.077 nan 4.420 nan 0.000 0.260 5119 P C -1.313 175.818 177.300 -0.280 0.000 1.172 5119 P CA 0.774 63.605 63.100 -0.448 0.000 0.760 5119 P CB 0.513 31.829 31.700 -0.641 0.000 0.773 5120 S N 1.568 117.276 115.700 0.014 0.000 2.543 5120 S HA 0.282 4.752 4.470 0.000 0.000 0.274 5120 S C 0.502 175.132 174.600 0.050 0.000 1.149 5120 S CA -0.878 57.320 58.200 -0.004 0.000 0.866 5120 S CB 0.544 63.762 63.200 0.030 0.000 1.111 5120 S HN 0.130 nan 8.310 nan 0.000 0.457 5121 L N 1.184 122.425 121.223 0.031 0.000 2.131 5121 L HA 0.022 4.363 4.340 0.000 0.000 0.210 5121 L C 2.924 179.817 176.870 0.038 0.000 1.092 5121 L CA 1.034 55.896 54.840 0.037 0.000 0.759 5121 L CB -0.356 41.720 42.059 0.028 0.000 0.903 5121 L HN 0.792 nan 8.230 nan 0.000 0.435 5122 R N 0.586 121.108 120.500 0.037 0.000 2.091 5122 R HA -0.126 4.214 4.340 0.000 0.000 0.238 5122 R C 0.730 177.054 176.300 0.039 0.000 1.136 5122 R CA 1.593 57.712 56.100 0.033 0.000 0.959 5122 R CB -0.070 30.249 30.300 0.031 0.000 0.856 5122 R HN 0.443 nan 8.270 nan 0.000 0.437 5123 S N -1.255 114.481 115.700 0.060 0.000 2.406 5123 S HA 0.527 4.998 4.470 0.000 0.000 0.224 5123 S C 0.196 174.843 174.600 0.079 0.000 1.426 5123 S CA -0.330 57.907 58.200 0.061 0.000 1.179 5123 S CB 1.767 65.016 63.200 0.082 0.000 1.042 5123 S HN 0.290 nan 8.310 nan 0.000 0.479 5124 A N 2.817 125.666 122.820 0.050 0.000 1.887 5124 A HA 0.021 4.341 4.320 0.000 0.000 0.212 5124 A C 1.936 179.533 177.584 0.022 0.000 1.198 5124 A CA 0.923 52.994 52.037 0.057 0.000 0.628 5124 A CB -0.596 18.430 19.000 0.044 0.000 0.847 5124 A HN 0.829 nan 8.150 nan 0.000 0.449 5125 D N 0.952 121.347 120.400 -0.007 0.000 2.397 5125 D HA -0.196 4.445 4.640 0.000 0.000 0.219 5125 D C 1.397 177.639 176.300 -0.096 0.000 0.975 5125 D CA 1.500 55.478 54.000 -0.037 0.000 0.940 5125 D CB -0.329 40.451 40.800 -0.033 0.000 0.884 5125 D HN 0.492 nan 8.370 nan 0.000 0.505 5126 I N -1.682 118.790 120.570 -0.164 0.000 2.899 5126 I HA 0.121 4.291 4.170 0.000 0.000 0.257 5126 I C 0.538 176.368 176.117 -0.478 0.000 1.115 5126 I CA 0.023 61.081 61.300 -0.404 0.000 1.451 5126 I CB -1.259 36.342 38.000 -0.665 0.000 1.251 5126 I HN -0.231 nan 8.210 nan 0.000 0.456 5127 F N 2.918 122.868 119.950 -0.001 0.000 2.300 5127 F HA 0.452 4.979 4.527 0.000 0.000 0.364 5127 F C -1.628 174.161 175.800 -0.019 0.000 1.090 5127 F CA -2.532 55.460 58.000 -0.014 0.000 1.200 5127 F CB 0.252 39.241 39.000 -0.018 0.000 1.493 5127 F HN -0.155 nan 8.300 nan 0.000 0.518 5128 P HA -0.255 nan 4.420 nan 0.000 0.217 5128 P C 1.421 178.771 177.300 0.084 0.000 1.158 5128 P CA 2.011 65.158 63.100 0.077 0.000 0.887 5128 P CB 0.219 31.953 31.700 0.056 0.000 0.792 5129 K N -1.250 119.174 120.400 0.040 0.000 2.173 5129 K HA -0.160 4.160 4.320 0.000 0.000 0.207 5129 K C 1.786 178.415 176.600 0.050 0.000 1.046 5129 K CA 1.361 57.619 56.287 -0.048 0.000 0.929 5129 K CB -0.455 31.829 32.500 -0.360 0.000 0.720 5129 K HN 0.146 nan 8.250 nan 0.000 0.453 5130 M N 0.369 120.005 119.600 0.061 0.000 2.686 5130 M HA -0.040 4.440 4.480 0.000 0.000 0.246 5130 M C 1.499 177.846 176.300 0.079 0.000 1.096 5130 M CA 1.188 56.528 55.300 0.066 0.000 1.076 5130 M CB -0.555 32.091 32.600 0.076 0.000 1.504 5130 M HN 0.114 nan 8.290 nan 0.000 0.524 5131 R N 0.287 120.840 120.500 0.088 0.000 2.052 5131 R HA -0.005 4.335 4.340 0.000 0.000 0.226 5131 R C 1.636 177.979 176.300 0.073 0.000 1.145 5131 R CA 0.920 57.064 56.100 0.072 0.000 0.952 5131 R CB -0.283 30.057 30.300 0.065 0.000 0.847 5131 R HN 0.294 nan 8.270 nan 0.000 0.431 5132 N N 0.613 119.370 118.700 0.096 0.000 2.651 5132 N HA -0.079 4.662 4.740 0.000 0.000 0.193 5132 N C -0.139 175.413 175.510 0.070 0.000 1.149 5132 N CA 0.626 53.722 53.050 0.077 0.000 0.933 5132 N CB -0.053 38.484 38.487 0.083 0.000 0.974 5132 N HN 0.077 nan 8.380 nan 0.000 0.448 5133 L N 1.043 122.315 121.223 0.082 0.000 2.397 5133 L HA 0.154 4.494 4.340 0.000 0.000 0.271 5133 L C 1.024 177.918 176.870 0.040 0.000 1.148 5133 L CA 0.487 55.366 54.840 0.065 0.000 0.825 5133 L CB 0.699 42.797 42.059 0.065 0.000 1.117 5133 L HN 0.129 nan 8.230 nan 0.000 0.456 5134 T N -1.238 113.334 114.554 0.030 0.000 2.887 5134 T HA 0.280 4.631 4.350 0.000 0.000 0.292 5134 T C 0.699 175.409 174.700 0.017 0.000 1.087 5134 T CA -0.679 61.433 62.100 0.021 0.000 1.009 5134 T CB 1.828 70.705 68.868 0.015 0.000 1.203 5134 T HN 0.464 nan 8.240 nan 0.000 0.518 5135 E N 0.436 120.644 120.200 0.014 0.000 2.209 5135 E HA -0.113 4.237 4.350 0.000 0.000 0.196 5135 E C 1.903 178.509 176.600 0.011 0.000 0.993 5135 E CA 1.535 57.942 56.400 0.012 0.000 0.819 5135 E CB -0.086 29.620 29.700 0.011 0.000 0.745 5135 E HN 0.678 nan 8.360 nan 0.000 0.477 5136 K N 0.133 120.539 120.400 0.010 0.000 1.991 5136 K HA -0.152 4.168 4.320 0.000 0.000 0.207 5136 K C 1.477 178.082 176.600 0.009 0.000 1.045 5136 K CA 1.642 57.934 56.287 0.008 0.000 0.937 5136 K CB -0.123 32.380 32.500 0.005 0.000 0.720 5136 K HN 0.077 nan 8.250 nan 0.000 0.438 5137 D N 1.174 121.581 120.400 0.011 0.000 2.149 5137 D HA -0.171 4.469 4.640 0.000 0.000 0.198 5137 D C 2.084 178.394 176.300 0.016 0.000 0.990 5137 D CA 0.931 54.940 54.000 0.016 0.000 0.839 5137 D CB -0.016 40.798 40.800 0.025 0.000 0.948 5137 D HN 0.264 nan 8.370 nan 0.000 0.460 5138 L N 0.534 121.765 121.223 0.014 0.000 1.973 5138 L HA -0.153 4.187 4.340 0.000 0.000 0.208 5138 L C 2.651 179.522 176.870 0.002 0.000 1.073 5138 L CA 0.710 55.554 54.840 0.008 0.000 0.746 5138 L CB -0.575 41.490 42.059 0.010 0.000 0.891 5138 L HN -0.087 nan 8.230 nan 0.000 0.433 5139 V N 0.445 120.363 119.914 0.006 0.000 2.357 5139 V HA -0.414 3.707 4.120 0.000 0.000 0.257 5139 V C 2.661 178.758 176.094 0.006 0.000 1.082 5139 V CA 2.059 64.362 62.300 0.006 0.000 1.078 5139 V CB -1.182 30.646 31.823 0.008 0.000 0.663 5139 V HN 0.568 nan 8.190 nan 0.000 0.455 5140 A N -0.196 122.629 122.820 0.008 0.000 1.825 5140 A HA -0.201 4.119 4.320 0.000 0.000 0.214 5140 A C 2.244 179.831 177.584 0.005 0.000 1.206 5140 A CA 1.960 54.004 52.037 0.012 0.000 0.609 5140 A CB -0.670 18.337 19.000 0.011 0.000 0.851 5140 A HN 0.490 nan 8.150 nan 0.000 0.445 5141 I N -0.583 119.980 120.570 -0.010 0.000 2.381 5141 I HA -0.306 3.864 4.170 0.000 0.000 0.255 5141 I C 2.468 178.529 176.117 -0.094 0.000 1.140 5141 I CA 1.348 62.613 61.300 -0.058 0.000 1.404 5141 I CB -0.131 37.841 38.000 -0.048 0.000 1.075 5141 I HN 0.386 nan 8.210 nan 0.000 0.433 5142 A N 0.619 123.409 122.820 -0.050 0.000 1.825 5142 A HA -0.076 4.245 4.320 0.000 0.000 0.214 5142 A C 2.419 179.985 177.584 -0.030 0.000 1.206 5142 A CA 1.440 53.448 52.037 -0.049 0.000 0.609 5142 A CB -1.731 17.257 19.000 -0.020 0.000 0.851 5142 A HN 0.458 nan 8.150 nan 0.000 0.445 5143 G N -1.260 107.538 108.800 -0.002 0.000 2.562 5143 G HA2 -0.380 3.580 3.960 0.000 0.000 0.223 5143 G HA3 -0.380 3.580 3.960 0.000 0.000 0.223 5143 G C 1.434 176.346 174.900 0.020 0.000 1.102 5143 G CA 1.723 46.830 45.100 0.012 0.000 0.742 5143 G HN 0.863 nan 8.290 nan 0.000 0.587 5144 H N 0.098 119.096 119.070 -0.120 0.000 2.387 5144 H HA 0.061 4.617 4.556 0.000 0.000 0.299 5144 H C 2.545 177.703 175.328 -0.282 0.000 1.090 5144 H CA 1.345 57.273 56.048 -0.201 0.000 1.332 5144 H CB -0.049 29.525 29.762 -0.314 0.000 1.386 5144 H HN 0.401 nan 8.280 nan 0.000 0.516 5145 I N 0.268 120.800 120.570 -0.063 0.000 2.202 5145 I HA -0.241 3.929 4.170 0.000 0.000 0.242 5145 I C 1.867 177.991 176.117 0.012 0.000 1.091 5145 I CA 0.955 62.218 61.300 -0.061 0.000 1.368 5145 I CB -0.113 37.835 38.000 -0.086 0.000 1.058 5145 I HN 0.300 nan 8.210 nan 0.000 0.410 5146 L N -0.437 120.783 121.223 -0.005 0.000 2.291 5146 L HA -0.073 4.267 4.340 0.000 0.000 0.214 5146 L C 2.320 179.164 176.870 -0.043 0.000 1.120 5146 L CA 0.379 55.224 54.840 0.009 0.000 0.799 5146 L CB -0.517 41.545 42.059 0.004 0.000 0.925 5146 L HN 0.071 nan 8.230 nan 0.000 0.446 5147 V N -0.753 119.107 119.914 -0.091 0.000 2.426 5147 V HA -0.106 4.015 4.120 0.000 0.000 0.242 5147 V C 2.455 178.413 176.094 -0.227 0.000 1.036 5147 V CA 1.075 63.298 62.300 -0.128 0.000 1.044 5147 V CB -0.166 31.612 31.823 -0.076 0.000 0.688 5147 V HN 0.327 nan 8.190 nan 0.000 0.462 5148 E N 0.392 120.367 120.200 -0.374 0.000 2.108 5148 E HA -0.231 4.120 4.350 0.000 0.000 0.203 5148 E C -0.051 176.216 176.600 -0.554 0.000 1.022 5148 E CA 2.277 58.329 56.400 -0.580 0.000 0.823 5148 E CB -1.518 27.559 29.700 -1.039 0.000 0.744 5148 E HN 0.528 nan 8.360 nan 0.000 0.456 5149 P HA -0.182 nan 4.420 nan 0.000 0.214 5149 P C 1.188 178.441 177.300 -0.078 0.000 1.163 5149 P CA 1.469 64.484 63.100 -0.142 0.000 0.883 5149 P CB -0.160 31.645 31.700 0.175 0.000 0.788 5150 K N -0.506 119.840 120.400 -0.090 0.000 2.207 5150 K HA -0.180 4.140 4.320 0.000 0.000 0.208 5150 K C 2.145 178.695 176.600 -0.083 0.000 1.046 5150 K CA 1.962 58.204 56.287 -0.075 0.000 0.929 5150 K CB -0.449 31.996 32.500 -0.092 0.000 0.720 5150 K HN 0.314 nan 8.250 nan 0.000 0.463 5151 I N -2.290 118.212 120.570 -0.113 0.000 2.681 5151 I HA -0.072 4.099 4.170 0.000 0.000 0.247 5151 I C 1.800 177.877 176.117 -0.068 0.000 1.091 5151 I CA 1.089 62.330 61.300 -0.099 0.000 1.442 5151 I CB -1.176 36.749 38.000 -0.126 0.000 1.219 5151 I HN 0.011 nan 8.210 nan 0.000 0.451 5152 L N 1.576 122.755 121.223 -0.073 0.000 2.456 5152 L HA 0.086 4.426 4.340 0.000 0.000 0.224 5152 L C 1.712 178.586 176.870 0.006 0.000 1.148 5152 L CA 0.905 55.732 54.840 -0.022 0.000 0.825 5152 L CB -0.955 41.102 42.059 -0.003 0.000 0.937 5152 L HN 0.704 nan 8.230 nan 0.000 0.450 5153 G N 0.409 109.209 108.800 -0.001 0.000 2.550 5153 G HA2 -0.371 3.589 3.960 0.000 0.000 0.277 5153 G HA3 -0.371 3.589 3.960 0.000 0.000 0.277 5153 G C 0.444 175.347 174.900 0.005 0.000 1.190 5153 G CA 0.290 45.384 45.100 -0.009 0.000 0.971 5153 G HN 0.260 nan 8.290 nan 0.000 0.559 5154 D N 0.758 121.087 120.400 -0.118 0.000 2.219 5154 D HA -0.037 4.603 4.640 0.000 0.000 0.205 5154 D C 2.278 178.470 176.300 -0.180 0.000 0.970 5154 D CA 1.220 55.073 54.000 -0.245 0.000 0.851 5154 D CB -0.185 40.239 40.800 -0.627 0.000 0.943 5154 D HN 0.572 nan 8.370 nan 0.000 0.488 5155 K N 0.214 120.557 120.400 -0.094 0.000 2.444 5155 K HA -0.187 4.133 4.320 0.000 0.000 0.200 5155 K C 1.844 178.617 176.600 0.288 0.000 1.045 5155 K CA 0.686 57.043 56.287 0.117 0.000 0.934 5155 K CB -0.098 32.474 32.500 0.120 0.000 0.756 5155 K HN 0.453 nan 8.250 nan 0.000 0.477 5156 W N 0.522 121.832 121.300 0.017 0.000 2.452 5156 W HA -0.129 4.531 4.660 0.000 0.000 0.313 5156 W C 1.929 178.509 176.519 0.102 0.000 1.176 5156 W CA 1.091 58.475 57.345 0.065 0.000 1.350 5156 W CB -0.163 29.320 29.460 0.039 0.000 1.148 5156 W HN 0.109 nan 8.180 nan 0.000 0.498 5157 G N 0.485 109.282 108.800 -0.006 0.000 2.404 5157 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 5157 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 5157 G C 0.840 175.750 174.900 0.017 0.000 1.189 5157 G CA 0.629 45.642 45.100 -0.145 0.000 0.789 5157 G HN 0.341 nan 8.290 nan 0.000 0.533 5158 G N -0.581 108.331 108.800 0.186 0.000 2.636 5158 G HA2 0.499 4.459 3.960 0.000 0.000 0.246 5158 G HA3 0.499 4.459 3.960 0.000 0.000 0.246 5158 G C -0.001 175.105 174.900 0.345 0.000 1.216 5158 G CA 0.371 45.679 45.100 0.347 0.000 0.854 5158 G HN 0.667 nan 8.290 nan 0.000 0.572 5159 G N -1.615 107.324 108.800 0.232 0.000 2.680 5159 G HA2 0.546 4.507 3.960 0.000 0.000 0.290 5159 G HA3 0.546 4.507 3.960 0.000 0.000 0.290 5159 G C 0.329 175.055 174.900 -0.290 0.000 1.355 5159 G CA -0.041 45.175 45.100 0.194 0.000 0.903 5159 G HN 0.747 nan 8.290 nan 0.000 0.474 5160 K N -1.515 118.079 120.400 -1.343 0.000 10.999 5160 K HA -0.352 3.968 4.320 0.000 0.000 0.527 5160 K C 2.098 178.453 176.600 -0.408 0.000 0.419 5160 K CA 2.380 58.052 56.287 -1.026 0.000 1.889 5160 K CB -1.791 30.399 32.500 -0.516 0.000 0.812 5160 K HN 0.299 nan 8.250 nan 0.000 1.235 5161 V N 0.148 119.895 119.914 -0.279 0.000 2.236 5161 V HA -0.325 3.795 4.120 0.000 0.000 0.255 5161 V C 2.189 178.145 176.094 -0.230 0.000 1.068 5161 V CA 2.708 64.838 62.300 -0.283 0.000 1.044 5161 V CB -0.675 30.885 31.823 -0.439 0.000 0.653 5161 V HN 0.307 nan 8.190 nan 0.000 0.448 5162 Y N -2.549 117.821 120.300 0.116 0.000 2.286 5162 Y HA 0.066 4.616 4.550 0.001 0.000 0.293 5162 Y C 1.425 177.476 175.900 0.251 0.000 1.124 5162 Y CA -0.495 57.707 58.100 0.169 0.000 1.178 5162 Y CB -0.792 37.769 38.460 0.169 0.000 1.010 5162 Y HN 0.147 nan 8.280 nan 0.000 0.536 5163 Y N 0.000 120.403 120.300 0.172 0.000 2.660 5163 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 5163 Y CA 0.000 58.172 58.100 0.120 0.000 1.940 5163 Y CB 0.000 38.504 38.460 0.074 0.000 1.050 5163 Y HN 0.000 nan 8.280 nan 0.000 0.758