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 3a0b_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 0.000 177.584 177.584 -0.000 0.000 1.274 5027 A CA 0.000 52.038 52.037 0.001 0.000 0.836 5027 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 5028 E N -0.215 119.987 120.200 0.003 0.000 2.475 5028 E HA 0.240 4.590 4.350 -0.001 0.000 0.205 5028 E C 0.843 177.442 176.600 -0.002 0.000 0.822 5028 E CA 0.943 57.343 56.400 0.001 0.000 1.240 5028 E CB 0.311 30.015 29.700 0.005 0.000 1.222 5028 E HN 0.854 nan 8.360 nan 0.000 0.581 5029 L N 1.236 122.464 121.223 0.008 0.000 2.783 5029 L HA 0.568 4.907 4.340 -0.001 0.000 0.235 5029 L C 0.337 177.201 176.870 -0.009 0.000 1.260 5029 L CA -0.616 54.226 54.840 0.003 0.000 1.184 5029 L CB 0.260 42.347 42.059 0.048 0.000 1.472 5029 L HN -0.096 nan 8.230 nan 0.000 0.426 5030 T N 0.993 115.536 114.554 -0.019 0.000 2.906 5030 T HA 0.067 4.416 4.350 -0.001 0.000 0.329 5030 T C -1.330 173.349 174.700 -0.035 0.000 1.091 5030 T CA -0.199 61.888 62.100 -0.022 0.000 1.127 5030 T CB 0.663 69.517 68.868 -0.025 0.000 1.035 5030 T HN 0.404 nan 8.240 nan 0.000 0.547 5031 P HA 0.046 nan 4.420 nan 0.000 0.237 5031 P C 0.938 178.208 177.300 -0.050 0.000 1.178 5031 P CA 0.618 63.695 63.100 -0.039 0.000 0.766 5031 P CB -0.053 31.632 31.700 -0.024 0.000 0.876 5032 E N -1.090 119.082 120.200 -0.047 0.000 2.427 5032 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 5032 E C 1.258 177.819 176.600 -0.065 0.000 1.028 5032 E CA 0.550 56.920 56.400 -0.049 0.000 0.864 5032 E CB -0.511 29.166 29.700 -0.039 0.000 0.813 5032 E HN 0.059 nan 8.360 nan 0.000 0.514 5033 V N 0.465 120.332 119.914 -0.080 0.000 3.431 5033 V HA -0.007 4.112 4.120 -0.001 0.000 0.253 5033 V C 1.423 177.425 176.094 -0.152 0.000 1.184 5033 V CA 0.418 62.653 62.300 -0.109 0.000 1.104 5033 V CB 0.272 32.032 31.823 -0.104 0.000 0.799 5033 V HN 0.195 nan 8.190 nan 0.000 0.462 5034 L N -0.497 120.642 121.223 -0.140 0.000 2.567 5034 L HA 0.165 4.504 4.340 -0.001 0.000 0.225 5034 L C 1.277 178.070 176.870 -0.128 0.000 1.119 5034 L CA 1.134 55.870 54.840 -0.172 0.000 0.871 5034 L CB -0.504 41.475 42.059 -0.134 0.000 1.036 5034 L HN 0.115 nan 8.230 nan 0.000 0.459 5035 T N 1.503 115.997 114.554 -0.098 0.000 3.182 5035 T HA 0.292 4.642 4.350 -0.001 0.000 0.274 5035 T C 0.021 174.673 174.700 -0.080 0.000 0.997 5035 T CA 0.060 62.115 62.100 -0.075 0.000 1.082 5035 T CB -0.228 68.605 68.868 -0.057 0.000 1.005 5035 T HN 0.059 nan 8.240 nan 0.000 0.688 5036 V N 3.060 122.925 119.914 -0.082 0.000 2.850 5036 V HA 0.767 4.886 4.120 -0.001 0.000 0.315 5036 V C -2.962 173.099 176.094 -0.055 0.000 1.064 5036 V CA -3.166 59.086 62.300 -0.080 0.000 0.979 5036 V CB 1.880 33.642 31.823 -0.102 0.000 1.039 5036 V HN 0.263 nan 8.190 nan 0.000 0.452 5037 P HA 0.341 nan 4.420 nan 0.000 0.279 5037 P C 0.710 177.995 177.300 -0.025 0.000 1.318 5037 P CA -0.276 62.805 63.100 -0.032 0.000 0.819 5037 P CB 0.720 32.403 31.700 -0.027 0.000 0.927 5038 L N 2.256 123.467 121.223 -0.020 0.000 2.131 5038 L HA 0.125 4.464 4.340 -0.001 0.000 0.206 5038 L C 0.700 177.567 176.870 -0.005 0.000 1.087 5038 L CA 1.024 55.856 54.840 -0.013 0.000 0.767 5038 L CB -0.616 41.436 42.059 -0.011 0.000 0.917 5038 L HN 0.202 nan 8.230 nan 0.000 0.441 5039 N N -1.342 117.354 118.700 -0.006 0.000 2.577 5039 N HA 0.252 4.991 4.740 -0.001 0.000 0.285 5039 N C 0.323 175.830 175.510 -0.004 0.000 1.309 5039 N CA -0.232 52.816 53.050 -0.003 0.000 0.798 5039 N CB 1.063 39.549 38.487 -0.003 0.000 1.463 5039 N HN -0.068 nan 8.380 nan 0.000 0.518 5040 S N 0.170 115.868 115.700 -0.003 0.000 2.343 5040 S HA -0.156 4.313 4.470 -0.001 0.000 0.219 5040 S C 1.160 175.757 174.600 -0.006 0.000 1.033 5040 S CA 1.199 59.396 58.200 -0.004 0.000 1.014 5040 S CB -0.507 62.690 63.200 -0.005 0.000 0.915 5040 S HN 0.697 nan 8.310 nan 0.000 0.435 5041 E N 0.772 120.968 120.200 -0.006 0.000 2.277 5041 E HA -0.248 4.102 4.350 -0.001 0.000 0.216 5041 E C 1.576 178.172 176.600 -0.007 0.000 1.068 5041 E CA 1.471 57.867 56.400 -0.007 0.000 0.866 5041 E CB -0.746 28.950 29.700 -0.006 0.000 0.749 5041 E HN 0.737 nan 8.360 nan 0.000 0.465 5042 G N 0.823 109.618 108.800 -0.009 0.000 2.183 5042 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.168 5042 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.168 5042 G C 0.134 175.027 174.900 -0.012 0.000 1.008 5042 G CA 0.139 45.233 45.100 -0.010 0.000 0.677 5042 G HN 0.239 nan 8.290 nan 0.000 0.498 5043 K N 0.593 120.987 120.400 -0.011 0.000 2.118 5043 K HA 0.628 4.947 4.320 -0.001 0.000 0.264 5043 K C -0.092 176.498 176.600 -0.015 0.000 1.000 5043 K CA 0.215 56.495 56.287 -0.012 0.000 0.929 5043 K CB 1.003 33.497 32.500 -0.010 0.000 1.021 5043 K HN 0.092 nan 8.250 nan 0.000 0.463 5044 T N 2.264 116.807 114.554 -0.017 0.000 2.887 5044 T HA 0.537 4.886 4.350 -0.001 0.000 0.288 5044 T C -1.343 173.344 174.700 -0.022 0.000 1.021 5044 T CA -0.826 61.260 62.100 -0.022 0.000 1.000 5044 T CB 0.819 69.671 68.868 -0.026 0.000 1.034 5044 T HN 0.418 nan 8.240 nan 0.000 0.467 5045 I N 3.433 123.988 120.570 -0.026 0.000 2.498 5045 I HA 0.538 4.708 4.170 -0.001 0.000 0.290 5045 I C -0.101 175.996 176.117 -0.033 0.000 1.032 5045 I CA 0.055 61.340 61.300 -0.024 0.000 1.073 5045 I CB 2.217 40.205 38.000 -0.020 0.000 1.251 5045 I HN 0.690 nan 8.210 nan 0.000 0.426 5046 T N 7.150 121.686 114.554 -0.030 0.000 2.928 5046 T HA 0.649 4.998 4.350 -0.001 0.000 0.284 5046 T C -0.153 174.528 174.700 -0.033 0.000 1.008 5046 T CA -0.485 61.593 62.100 -0.037 0.000 1.057 5046 T CB 1.014 69.863 68.868 -0.032 0.000 1.018 5046 T HN 0.388 nan 8.240 nan 0.000 0.493 5047 L N 1.139 122.336 121.223 -0.044 0.000 2.332 5047 L HA 0.574 4.914 4.340 -0.001 0.000 0.269 5047 L C 0.623 177.487 176.870 -0.011 0.000 1.016 5047 L CA -1.010 53.811 54.840 -0.031 0.000 0.809 5047 L CB 1.452 43.476 42.059 -0.059 0.000 1.280 5047 L HN 0.587 nan 8.230 nan 0.000 0.447 5048 T N -1.478 113.085 114.554 0.015 0.000 2.912 5048 T HA 0.099 4.448 4.350 -0.001 0.000 0.280 5048 T C 0.897 175.634 174.700 0.063 0.000 0.989 5048 T CA -0.589 61.528 62.100 0.028 0.000 0.995 5048 T CB 1.824 70.708 68.868 0.027 0.000 1.077 5048 T HN 0.645 nan 8.240 nan 0.000 0.531 5049 E N 0.179 120.415 120.200 0.061 0.000 2.150 5049 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 5049 E C 1.740 178.399 176.600 0.098 0.000 0.985 5049 E CA 0.900 57.357 56.400 0.095 0.000 0.814 5049 E CB 0.163 29.896 29.700 0.056 0.000 0.752 5049 E HN 0.296 nan 8.360 nan 0.000 0.466 5050 K N 0.767 121.203 120.400 0.060 0.000 1.964 5050 K HA -0.197 4.122 4.320 -0.001 0.000 0.218 5050 K C 2.157 178.794 176.600 0.061 0.000 1.043 5050 K CA 1.818 58.130 56.287 0.042 0.000 0.966 5050 K CB -0.829 31.686 32.500 0.025 0.000 0.739 5050 K HN 0.325 nan 8.250 nan 0.000 0.443 5051 Q N -0.153 119.684 119.800 0.062 0.000 2.458 5051 Q HA -0.228 4.111 4.340 -0.001 0.000 0.215 5051 Q C 1.928 178.004 176.000 0.126 0.000 0.989 5051 Q CA 1.540 57.383 55.803 0.066 0.000 0.895 5051 Q CB -0.680 28.086 28.738 0.045 0.000 0.934 5051 Q HN 0.529 nan 8.270 nan 0.000 0.475 5052 Y N 1.560 121.854 120.300 -0.011 0.000 2.092 5052 Y HA -0.208 4.341 4.550 -0.001 0.000 0.282 5052 Y C 2.004 177.902 175.900 -0.004 0.000 1.126 5052 Y CA 1.117 59.216 58.100 -0.003 0.000 1.111 5052 Y CB -0.084 38.373 38.460 -0.005 0.000 0.987 5052 Y HN 0.080 nan 8.280 nan 0.000 0.489 5053 L N 0.567 121.714 121.223 -0.127 0.000 2.085 5053 L HA -0.331 4.008 4.340 -0.001 0.000 0.218 5053 L C 2.497 179.296 176.870 -0.118 0.000 1.080 5053 L CA 1.619 56.315 54.840 -0.239 0.000 0.776 5053 L CB -0.777 41.191 42.059 -0.152 0.000 0.891 5053 L HN 0.387 nan 8.230 nan 0.000 0.437 5054 E N 0.286 120.464 120.200 -0.036 0.000 2.077 5054 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 5054 E C 2.244 178.821 176.600 -0.038 0.000 0.989 5054 E CA 1.316 57.702 56.400 -0.023 0.000 0.800 5054 E CB -0.423 29.277 29.700 0.001 0.000 0.746 5054 E HN 0.571 nan 8.360 nan 0.000 0.452 5055 G N 2.169 110.966 108.800 -0.004 0.000 2.513 5055 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.219 5055 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.219 5055 G C 1.605 176.311 174.900 -0.325 0.000 1.160 5055 G CA 1.458 46.533 45.100 -0.042 0.000 0.767 5055 G HN 0.288 nan 8.290 nan 0.000 0.571 5056 K N 0.280 120.373 120.400 -0.512 0.000 1.973 5056 K HA -0.079 4.240 4.320 -0.001 0.000 0.212 5056 K C 2.520 179.029 176.600 -0.151 0.000 1.047 5056 K CA 1.217 57.124 56.287 -0.633 0.000 0.937 5056 K CB -0.379 31.921 32.500 -0.333 0.000 0.721 5056 K HN 0.197 nan 8.250 nan 0.000 0.440 5057 R N 0.389 120.837 120.500 -0.086 0.000 2.140 5057 R HA -0.185 4.155 4.340 -0.001 0.000 0.250 5057 R C 2.362 178.699 176.300 0.061 0.000 1.150 5057 R CA 1.695 57.797 56.100 0.004 0.000 0.966 5057 R CB -0.277 30.024 30.300 0.002 0.000 0.869 5057 R HN 0.304 nan 8.270 nan 0.000 0.445 5058 L N 0.073 121.307 121.223 0.019 0.000 1.961 5058 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 5058 L C 2.228 179.165 176.870 0.111 0.000 1.072 5058 L CA 1.741 56.587 54.840 0.010 0.000 0.749 5058 L CB -1.305 40.741 42.059 -0.022 0.000 0.889 5058 L HN 0.264 nan 8.230 nan 0.000 0.432 5059 F N 0.837 120.737 119.950 -0.083 0.000 2.050 5059 F HA -0.472 4.054 4.527 -0.001 0.000 0.294 5059 F C 2.814 178.650 175.800 0.059 0.000 1.113 5059 F CA 2.119 60.118 58.000 -0.003 0.000 1.225 5059 F CB -0.020 38.938 39.000 -0.071 0.000 0.953 5059 F HN 0.290 nan 8.300 nan 0.000 0.501 5060 Q N -1.381 118.499 119.800 0.134 0.000 2.135 5060 Q HA -0.279 4.060 4.340 -0.001 0.000 0.204 5060 Q C 1.911 177.964 176.000 0.088 0.000 0.981 5060 Q CA 1.863 57.695 55.803 0.049 0.000 0.856 5060 Q CB -0.608 28.178 28.738 0.080 0.000 0.902 5060 Q HN 0.644 nan 8.270 nan 0.000 0.425 5061 Y N 0.845 121.135 120.300 -0.017 0.000 2.184 5061 Y HA -0.089 4.460 4.550 -0.001 0.000 0.290 5061 Y C 2.143 178.025 175.900 -0.031 0.000 1.129 5061 Y CA 1.214 59.301 58.100 -0.022 0.000 1.144 5061 Y CB -0.664 37.795 38.460 -0.002 0.000 0.995 5061 Y HN 0.025 nan 8.280 nan 0.000 0.513 5062 A N -1.098 121.856 122.820 0.222 0.000 1.935 5062 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 5062 A C 2.386 179.981 177.584 0.018 0.000 1.178 5062 A CA 1.515 53.609 52.037 0.096 0.000 0.640 5062 A CB -1.323 17.686 19.000 0.016 0.000 0.825 5062 A HN 0.728 nan 8.150 nan 0.000 0.447 5063 C N -3.128 116.095 119.300 -0.129 0.000 3.123 5063 C HA 0.609 5.068 4.460 -0.001 0.000 0.399 5063 C C 2.605 177.378 174.990 -0.362 0.000 1.320 5063 C CA 0.613 59.457 59.018 -0.290 0.000 1.949 5063 C CB -0.443 27.009 27.740 -0.480 0.000 2.692 5063 C HN 0.818 nan 8.230 nan 0.000 0.623 5064 A N 2.653 125.280 122.820 -0.322 0.000 1.886 5064 A HA -0.355 3.964 4.320 -0.001 0.000 0.240 5064 A C 2.336 179.803 177.584 -0.195 0.000 1.875 5064 A CA 3.571 55.476 52.037 -0.220 0.000 0.760 5064 A CB -1.805 17.132 19.000 -0.105 0.000 0.849 5064 A HN 0.932 nan 8.150 nan 0.000 0.505 5065 S N -1.821 113.781 115.700 -0.164 0.000 2.461 5065 S HA -0.307 4.163 4.470 -0.001 0.000 0.266 5065 S C 0.939 175.429 174.600 -0.184 0.000 1.138 5065 S CA 1.359 59.474 58.200 -0.143 0.000 1.146 5065 S CB -1.130 61.999 63.200 -0.118 0.000 1.042 5065 S HN 1.142 nan 8.310 nan 0.000 0.448 5066 C N -2.035 117.064 119.300 -0.335 0.000 3.239 5066 C HA 0.712 5.171 4.460 -0.001 0.000 0.317 5066 C C -0.119 174.578 174.990 -0.488 0.000 1.310 5066 C CA -1.038 57.739 59.018 -0.401 0.000 1.371 5066 C CB 1.393 28.816 27.740 -0.529 0.000 1.714 5066 C HN 0.574 nan 8.230 nan 0.000 0.473 5067 H N -2.434 116.559 119.070 -0.129 0.000 3.109 5067 H HA -0.123 4.432 4.556 -0.001 0.000 0.245 5067 H C -0.040 175.177 175.328 -0.185 0.000 1.187 5067 H CA 0.664 56.618 56.048 -0.157 0.000 1.136 5067 H CB -2.219 27.461 29.762 -0.136 0.000 1.243 5067 H HN 0.612 nan 8.280 nan 0.000 0.328 5068 V N 0.475 120.358 119.914 -0.052 0.000 2.673 5068 V HA 0.310 4.430 4.120 -0.001 0.000 0.303 5068 V C 1.919 178.004 176.094 -0.016 0.000 1.046 5068 V CA 1.589 63.869 62.300 -0.032 0.000 1.126 5068 V CB 1.120 32.941 31.823 -0.004 0.000 0.934 5068 V HN 0.962 nan 8.190 nan 0.000 0.487 5069 G N 3.283 112.114 108.800 0.052 0.000 2.196 5069 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.268 5069 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.268 5069 G C 0.990 175.473 174.900 -0.695 0.000 0.975 5069 G CA 0.438 45.527 45.100 -0.018 0.000 0.648 5069 G HN 2.469 nan 8.290 nan 0.000 0.538 5070 G N -1.793 106.427 108.800 -0.967 0.000 2.288 5070 G HA2 0.173 4.133 3.960 -0.001 0.000 0.205 5070 G HA3 0.173 4.133 3.960 -0.001 0.000 0.205 5070 G C -0.208 174.297 174.900 -0.658 0.000 1.071 5070 G CA 0.196 44.397 45.100 -1.499 0.000 0.788 5070 G HN 1.847 nan 8.290 nan 0.000 0.491 5071 I N 0.371 120.763 120.570 -0.297 0.000 2.685 5071 I HA 0.479 4.648 4.170 -0.001 0.000 0.289 5071 I C 0.150 176.248 176.117 -0.032 0.000 1.292 5071 I CA -0.416 60.779 61.300 -0.176 0.000 1.050 5071 I CB 1.800 39.734 38.000 -0.110 0.000 1.301 5071 I HN 0.074 nan 8.210 nan 0.000 0.425 5072 T N 7.464 121.932 114.554 -0.143 0.000 2.799 5072 T HA 0.177 4.527 4.350 -0.001 0.000 0.296 5072 T C 1.290 176.065 174.700 0.125 0.000 0.947 5072 T CA -0.157 61.994 62.100 0.085 0.000 1.141 5072 T CB 0.489 69.093 68.868 -0.440 0.000 0.891 5072 T HN 0.529 nan 8.240 nan 0.000 0.533 5073 K N 1.969 122.477 120.400 0.181 0.000 2.228 5073 K HA -0.036 4.283 4.320 -0.001 0.000 0.202 5073 K C 2.180 178.804 176.600 0.040 0.000 1.051 5073 K CA 0.780 57.102 56.287 0.058 0.000 0.960 5073 K CB 0.081 32.593 32.500 0.020 0.000 0.743 5073 K HN 0.442 nan 8.250 nan 0.000 0.458 5074 T N 0.857 115.451 114.554 0.067 0.000 2.951 5074 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 5074 T C 0.629 175.341 174.700 0.020 0.000 1.073 5074 T CA 0.886 63.008 62.100 0.036 0.000 1.134 5074 T CB -0.019 68.874 68.868 0.041 0.000 0.884 5074 T HN 0.136 nan 8.240 nan 0.000 0.479 5075 N N 0.308 119.017 118.700 0.016 0.000 2.732 5075 N HA 0.134 4.873 4.740 -0.001 0.000 0.247 5075 N C -2.533 172.954 175.510 -0.039 0.000 1.305 5075 N CA -1.404 51.637 53.050 -0.015 0.000 0.762 5075 N CB 1.850 40.326 38.487 -0.019 0.000 1.361 5075 N HN -0.053 nan 8.380 nan 0.000 0.545 5076 P HA -0.113 nan 4.420 nan 0.000 0.218 5076 P C 1.220 178.480 177.300 -0.066 0.000 1.146 5076 P CA 0.892 63.965 63.100 -0.045 0.000 0.813 5076 P CB 0.472 32.152 31.700 -0.033 0.000 0.778 5077 S N -0.388 115.272 115.700 -0.067 0.000 2.387 5077 S HA -0.093 4.376 4.470 -0.001 0.000 0.230 5077 S C 1.128 175.652 174.600 -0.127 0.000 1.035 5077 S CA 0.811 58.959 58.200 -0.086 0.000 1.014 5077 S CB -0.546 62.606 63.200 -0.080 0.000 0.836 5077 S HN 0.172 nan 8.310 nan 0.000 0.466 5078 L N 2.642 123.780 121.223 -0.142 0.000 2.295 5078 L HA 0.401 4.741 4.340 -0.001 0.000 0.285 5078 L C -0.480 176.275 176.870 -0.190 0.000 1.035 5078 L CA -0.765 53.965 54.840 -0.184 0.000 0.806 5078 L CB 1.244 43.197 42.059 -0.177 0.000 1.214 5078 L HN 0.234 nan 8.230 nan 0.000 0.426 5079 D N 3.250 123.550 120.400 -0.167 0.000 2.450 5079 D HA 0.283 4.922 4.640 -0.001 0.000 0.238 5079 D C 0.275 176.499 176.300 -0.127 0.000 1.020 5079 D CA -0.701 53.197 54.000 -0.171 0.000 1.010 5079 D CB 2.145 42.863 40.800 -0.136 0.000 1.342 5079 D HN 0.315 nan 8.370 nan 0.000 0.530 5080 L N -0.443 120.690 121.223 -0.151 0.000 2.629 5080 L HA 0.137 4.477 4.340 -0.001 0.000 0.230 5080 L C 0.991 177.963 176.870 0.170 0.000 1.151 5080 L CA -0.341 54.504 54.840 0.010 0.000 0.924 5080 L CB -0.230 41.871 42.059 0.070 0.000 1.137 5080 L HN 0.010 nan 8.230 nan 0.000 0.457 5081 R N 0.133 120.688 120.500 0.091 0.000 2.679 5081 R HA 0.018 4.357 4.340 -0.001 0.000 0.268 5081 R C 1.344 177.741 176.300 0.162 0.000 1.044 5081 R CA 0.131 56.347 56.100 0.193 0.000 1.105 5081 R CB 0.492 30.854 30.300 0.104 0.000 0.989 5081 R HN 0.015 nan 8.270 nan 0.000 0.447 5082 T N 2.364 117.005 114.554 0.146 0.000 2.699 5082 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 5082 T C 1.291 176.035 174.700 0.073 0.000 1.036 5082 T CA 1.556 63.705 62.100 0.081 0.000 1.147 5082 T CB 0.068 68.956 68.868 0.034 0.000 0.862 5082 T HN 0.455 nan 8.240 nan 0.000 0.446 5083 E N 0.975 121.219 120.200 0.072 0.000 2.005 5083 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 5083 E C 2.544 179.204 176.600 0.101 0.000 1.010 5083 E CA 1.483 57.925 56.400 0.070 0.000 0.825 5083 E CB -1.328 28.409 29.700 0.061 0.000 0.769 5083 E HN 0.376 nan 8.360 nan 0.000 0.456 5084 T N 1.975 116.597 114.554 0.112 0.000 2.567 5084 T HA -0.265 4.085 4.350 -0.001 0.000 0.261 5084 T C 2.002 176.855 174.700 0.255 0.000 1.123 5084 T CA 2.118 64.319 62.100 0.169 0.000 1.166 5084 T CB -0.778 68.143 68.868 0.089 0.000 0.860 5084 T HN 0.071 nan 8.240 nan 0.000 0.436 5085 L N 0.846 122.176 121.223 0.178 0.000 1.997 5085 L HA -0.226 4.113 4.340 -0.001 0.000 0.216 5085 L C 3.082 180.008 176.870 0.094 0.000 1.074 5085 L CA 1.627 56.556 54.840 0.148 0.000 0.763 5085 L CB -0.873 41.249 42.059 0.105 0.000 0.890 5085 L HN 0.321 nan 8.230 nan 0.000 0.434 5086 A N -0.145 122.721 122.820 0.077 0.000 1.917 5086 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 5086 A C 2.123 179.723 177.584 0.025 0.000 1.182 5086 A CA 1.902 53.964 52.037 0.042 0.000 0.633 5086 A CB -0.638 18.387 19.000 0.040 0.000 0.819 5086 A HN 0.299 nan 8.150 nan 0.000 0.448 5087 L N -0.484 120.777 121.223 0.063 0.000 2.109 5087 L HA 0.163 4.502 4.340 -0.001 0.000 0.207 5087 L C 1.958 178.742 176.870 -0.143 0.000 1.086 5087 L CA 0.831 55.695 54.840 0.039 0.000 0.760 5087 L CB -1.356 40.796 42.059 0.156 0.000 0.910 5087 L HN 0.392 nan 8.230 nan 0.000 0.437 5088 A N -0.246 122.407 122.820 -0.279 0.000 2.630 5088 A HA 0.231 4.550 4.320 -0.001 0.000 0.248 5088 A C 0.508 177.810 177.584 -0.470 0.000 1.149 5088 A CA 1.017 52.528 52.037 -0.876 0.000 0.859 5088 A CB -0.460 18.338 19.000 -0.337 0.000 1.073 5088 A HN 0.444 nan 8.150 nan 0.000 0.525 5089 T N -0.805 113.486 114.554 -0.438 0.000 3.143 5089 T HA 0.620 4.970 4.350 -0.001 0.000 0.312 5089 T C -3.005 171.619 174.700 -0.126 0.000 0.986 5089 T CA -1.289 60.685 62.100 -0.209 0.000 1.024 5089 T CB 1.851 70.613 68.868 -0.176 0.000 1.030 5089 T HN 0.590 nan 8.240 nan 0.000 0.448 5090 P HA 0.326 nan 4.420 nan 0.000 0.275 5090 P C -2.751 174.522 177.300 -0.046 0.000 1.227 5090 P CA -1.613 61.453 63.100 -0.057 0.000 0.781 5090 P CB -0.349 31.331 31.700 -0.033 0.000 0.906 5091 P HA -0.038 nan 4.420 nan 0.000 0.257 5091 P C 0.469 177.775 177.300 0.011 0.000 1.153 5091 P CA 0.707 63.790 63.100 -0.028 0.000 0.762 5091 P CB 0.042 31.730 31.700 -0.020 0.000 0.743 5092 R N 2.543 123.065 120.500 0.036 0.000 2.586 5092 R HA 0.053 4.393 4.340 -0.001 0.000 0.336 5092 R C 0.351 176.687 176.300 0.060 0.000 1.060 5092 R CA 0.107 56.251 56.100 0.074 0.000 1.079 5092 R CB -0.406 29.972 30.300 0.131 0.000 1.317 5092 R HN 0.432 nan 8.270 nan 0.000 0.568 5093 D N -0.284 120.140 120.400 0.040 0.000 2.676 5093 D HA -0.005 4.634 4.640 -0.001 0.000 0.239 5093 D C -0.865 175.443 176.300 0.014 0.000 1.213 5093 D CA -0.238 53.780 54.000 0.030 0.000 0.835 5093 D CB -0.473 40.342 40.800 0.024 0.000 1.009 5093 D HN 0.154 nan 8.370 nan 0.000 0.479 5094 N N -1.262 117.449 118.700 0.019 0.000 2.367 5094 N HA 0.186 4.925 4.740 -0.001 0.000 0.278 5094 N C 0.621 176.141 175.510 0.016 0.000 1.117 5094 N CA -0.855 52.200 53.050 0.008 0.000 0.867 5094 N CB 0.788 39.279 38.487 0.006 0.000 1.649 5094 N HN -0.220 nan 8.380 nan 0.000 0.479 5095 I N 0.462 121.035 120.570 0.006 0.000 2.074 5095 I HA -0.350 3.820 4.170 -0.001 0.000 0.238 5095 I C 1.766 177.899 176.117 0.028 0.000 1.037 5095 I CA 1.687 62.995 61.300 0.014 0.000 1.301 5095 I CB -0.271 37.731 38.000 0.003 0.000 1.016 5095 I HN 0.657 nan 8.210 nan 0.000 0.400 5096 E N 0.755 120.968 120.200 0.021 0.000 2.136 5096 E HA -0.253 4.096 4.350 -0.001 0.000 0.202 5096 E C 2.109 178.732 176.600 0.039 0.000 1.019 5096 E CA 1.739 58.153 56.400 0.024 0.000 0.819 5096 E CB -0.678 29.030 29.700 0.014 0.000 0.739 5096 E HN 0.685 nan 8.360 nan 0.000 0.458 5097 G N 1.307 110.133 108.800 0.044 0.000 2.453 5097 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.215 5097 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.215 5097 G C 1.571 176.541 174.900 0.116 0.000 1.201 5097 G CA 0.778 45.919 45.100 0.069 0.000 0.784 5097 G HN 0.143 nan 8.290 nan 0.000 0.545 5098 L N 0.667 121.953 121.223 0.105 0.000 2.353 5098 L HA -0.002 4.337 4.340 -0.001 0.000 0.220 5098 L C 2.814 179.769 176.870 0.142 0.000 1.133 5098 L CA 0.535 55.452 54.840 0.129 0.000 0.798 5098 L CB -0.532 41.579 42.059 0.087 0.000 0.922 5098 L HN 0.091 nan 8.230 nan 0.000 0.445 5099 V N -0.688 119.286 119.914 0.100 0.000 2.346 5099 V HA -0.223 3.896 4.120 -0.001 0.000 0.244 5099 V C 2.352 178.496 176.094 0.083 0.000 1.037 5099 V CA 1.667 64.016 62.300 0.081 0.000 1.029 5099 V CB -0.461 31.391 31.823 0.050 0.000 0.663 5099 V HN 0.462 nan 8.190 nan 0.000 0.454 5100 D N -0.465 119.979 120.400 0.074 0.000 2.127 5100 D HA -0.288 4.351 4.640 -0.001 0.000 0.190 5100 D C 2.032 178.360 176.300 0.047 0.000 1.000 5100 D CA 2.107 56.132 54.000 0.042 0.000 0.839 5100 D CB -0.304 40.514 40.800 0.030 0.000 0.955 5100 D HN 0.488 nan 8.370 nan 0.000 0.446 5101 Y N 0.383 120.683 120.300 -0.001 0.000 2.030 5101 Y HA -0.266 4.283 4.550 -0.001 0.000 0.274 5101 Y C 2.787 178.663 175.900 -0.041 0.000 1.153 5101 Y CA 2.264 60.353 58.100 -0.017 0.000 1.115 5101 Y CB -0.332 38.142 38.460 0.023 0.000 0.969 5101 Y HN -0.033 nan 8.280 nan 0.000 0.488 5102 M N -0.147 119.601 119.600 0.246 0.000 2.521 5102 M HA -0.271 4.209 4.480 -0.001 0.000 0.260 5102 M C 1.680 178.021 176.300 0.069 0.000 1.068 5102 M CA 1.688 57.077 55.300 0.148 0.000 1.060 5102 M CB -0.098 32.580 32.600 0.130 0.000 1.398 5102 M HN 0.194 nan 8.290 nan 0.000 0.473 5103 K N -0.645 119.778 120.400 0.039 0.000 2.172 5103 K HA 0.112 4.432 4.320 -0.001 0.000 0.203 5103 K C 0.676 177.255 176.600 -0.036 0.000 1.040 5103 K CA 0.450 56.740 56.287 0.005 0.000 0.974 5103 K CB 0.272 32.775 32.500 0.004 0.000 0.857 5103 K HN 0.257 nan 8.250 nan 0.000 0.464 5104 N N 1.597 120.251 118.700 -0.077 0.000 2.448 5104 N HA 0.232 4.971 4.740 -0.001 0.000 0.279 5104 N C -2.944 172.388 175.510 -0.295 0.000 1.025 5104 N CA -1.755 51.212 53.050 -0.138 0.000 0.898 5104 N CB 2.154 40.572 38.487 -0.115 0.000 1.303 5104 N HN -0.138 nan 8.380 nan 0.000 0.495 5105 P HA 0.200 nan 4.420 nan 0.000 0.297 5105 P C -0.951 176.060 177.300 -0.481 0.000 1.342 5105 P CA -0.113 62.599 63.100 -0.645 0.000 0.801 5105 P CB 1.266 32.695 31.700 -0.452 0.000 0.920 5106 T N -0.368 113.803 114.554 -0.638 0.000 2.916 5106 T HA 0.582 4.931 4.350 -0.001 0.000 0.292 5106 T C 0.447 175.079 174.700 -0.113 0.000 1.055 5106 T CA -0.522 61.418 62.100 -0.267 0.000 1.009 5106 T CB 0.894 69.643 68.868 -0.199 0.000 1.118 5106 T HN 0.355 nan 8.240 nan 0.000 0.497 5107 T N 0.160 114.734 114.554 0.033 0.000 2.689 5107 T HA 0.304 4.653 4.350 -0.001 0.000 0.308 5107 T C 0.096 174.920 174.700 0.206 0.000 1.021 5107 T CA -0.542 61.653 62.100 0.158 0.000 0.973 5107 T CB -0.135 68.811 68.868 0.129 0.000 1.113 5107 T HN 0.594 nan 8.240 nan 0.000 0.522 5108 Y N 2.365 122.722 120.300 0.095 0.000 2.511 5108 Y HA 0.239 4.789 4.550 -0.001 0.000 0.347 5108 Y C 0.728 176.657 175.900 0.048 0.000 1.257 5108 Y CA 0.454 58.602 58.100 0.080 0.000 1.469 5108 Y CB -0.226 38.271 38.460 0.060 0.000 1.353 5108 Y HN 1.109 nan 8.280 nan 0.000 0.617 5109 D N 1.861 122.202 120.400 -0.098 0.000 4.867 5109 D HA -0.108 4.531 4.640 -0.001 0.000 0.238 5109 D C 0.607 176.894 176.300 -0.023 0.000 1.114 5109 D CA 1.025 54.990 54.000 -0.058 0.000 1.283 5109 D CB -1.009 39.807 40.800 0.026 0.000 0.739 5109 D HN 1.079 nan 8.370 nan 0.000 0.371 5110 G N 2.974 111.744 108.800 -0.050 0.000 2.678 5110 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.362 5110 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.362 5110 G C 0.443 175.324 174.900 -0.031 0.000 1.169 5110 G CA 1.606 46.683 45.100 -0.038 0.000 0.933 5110 G HN 1.137 nan 8.290 nan 0.000 0.587 5111 E N 0.089 120.277 120.200 -0.021 0.000 2.435 5111 E HA 0.393 4.742 4.350 -0.001 0.000 0.256 5111 E C 0.475 177.067 176.600 -0.013 0.000 1.245 5111 E CA 0.666 57.054 56.400 -0.020 0.000 0.989 5111 E CB 0.137 29.829 29.700 -0.013 0.000 0.983 5111 E HN 0.592 nan 8.360 nan 0.000 0.480 5112 Q N 0.775 120.565 119.800 -0.017 0.000 2.150 5112 Q HA -0.143 4.197 4.340 -0.001 0.000 0.295 5112 Q C -1.402 174.580 176.000 -0.029 0.000 1.014 5112 Q CA 0.408 56.204 55.803 -0.012 0.000 0.616 5112 Q CB -1.083 27.660 28.738 0.007 0.000 0.797 5112 Q HN 0.746 nan 8.270 nan 0.000 0.323 5113 E N 2.463 122.639 120.200 -0.040 0.000 2.265 5113 E HA 0.144 4.494 4.350 -0.001 0.000 0.272 5113 E C 0.503 177.076 176.600 -0.044 0.000 1.067 5113 E CA -0.179 56.182 56.400 -0.064 0.000 0.900 5113 E CB 0.515 30.180 29.700 -0.059 0.000 1.017 5113 E HN 0.289 nan 8.360 nan 0.000 0.431 5114 I N 3.842 124.380 120.570 -0.052 0.000 2.517 5114 I HA 0.167 4.337 4.170 -0.001 0.000 0.289 5114 I C 0.443 176.560 176.117 -0.001 0.000 1.149 5114 I CA 0.180 61.481 61.300 0.002 0.000 1.189 5114 I CB 0.259 38.300 38.000 0.068 0.000 1.641 5114 I HN 0.521 nan 8.210 nan 0.000 0.560 5115 A N 2.799 125.605 122.820 -0.025 0.000 2.288 5115 A HA 0.176 4.495 4.320 -0.001 0.000 0.216 5115 A C 1.782 179.366 177.584 0.000 0.000 1.199 5115 A CA 0.101 52.124 52.037 -0.024 0.000 0.891 5115 A CB -0.072 18.901 19.000 -0.046 0.000 0.923 5115 A HN 0.507 nan 8.150 nan 0.000 0.500 5116 E N -0.693 119.506 120.200 -0.002 0.000 2.502 5116 E HA 0.140 4.490 4.350 -0.001 0.000 0.194 5116 E C 0.839 177.430 176.600 -0.016 0.000 1.062 5116 E CA 0.815 57.209 56.400 -0.010 0.000 0.867 5116 E CB 0.093 29.786 29.700 -0.010 0.000 0.888 5116 E HN 0.237 nan 8.360 nan 0.000 0.510 5117 V N -1.193 118.727 119.914 0.010 0.000 3.889 5117 V HA 0.038 4.157 4.120 -0.001 0.000 0.184 5117 V C -0.110 176.014 176.094 0.050 0.000 1.311 5117 V CA -0.108 62.194 62.300 0.002 0.000 1.277 5117 V CB 0.131 31.973 31.823 0.032 0.000 1.364 5117 V HN 0.247 nan 8.190 nan 0.000 0.567 5118 H N 3.819 122.896 119.070 0.012 0.000 3.015 5118 H HA 0.281 4.836 4.556 -0.001 0.000 0.268 5118 H C -2.679 172.694 175.328 0.074 0.000 1.113 5118 H CA -2.618 53.473 56.048 0.071 0.000 1.479 5118 H CB 0.838 30.693 29.762 0.156 0.000 1.493 5118 H HN 0.161 nan 8.280 nan 0.000 0.486 5119 P HA 0.039 nan 4.420 nan 0.000 0.264 5119 P C -0.709 176.709 177.300 0.198 0.000 1.183 5119 P CA 0.545 63.793 63.100 0.247 0.000 0.763 5119 P CB 0.717 32.576 31.700 0.265 0.000 0.807 5120 S N 1.819 117.571 115.700 0.086 0.000 2.615 5120 S HA 0.218 4.688 4.470 -0.001 0.000 0.269 5120 S C 0.675 175.301 174.600 0.042 0.000 1.161 5120 S CA -0.656 57.567 58.200 0.039 0.000 0.817 5120 S CB 0.734 63.904 63.200 -0.050 0.000 1.131 5120 S HN 0.186 nan 8.310 nan 0.000 0.467 5121 L N 1.175 122.419 121.223 0.036 0.000 2.270 5121 L HA -0.098 4.241 4.340 -0.001 0.000 0.217 5121 L C 2.359 179.241 176.870 0.020 0.000 1.107 5121 L CA 1.799 56.658 54.840 0.031 0.000 0.772 5121 L CB -0.998 41.075 42.059 0.024 0.000 0.902 5121 L HN 0.607 nan 8.230 nan 0.000 0.439 5122 R N 0.243 120.747 120.500 0.006 0.000 2.053 5122 R HA -0.116 4.224 4.340 -0.001 0.000 0.174 5122 R C 1.248 177.556 176.300 0.014 0.000 0.971 5122 R CA 1.193 57.292 56.100 -0.000 0.000 1.242 5122 R CB -0.752 29.535 30.300 -0.021 0.000 0.679 5122 R HN 0.283 nan 8.270 nan 0.000 0.567 5123 S N -0.527 115.180 115.700 0.011 0.000 3.614 5123 S HA -0.221 4.249 4.470 -0.001 0.000 0.360 5123 S C -0.068 174.550 174.600 0.031 0.000 1.023 5123 S CA 0.940 59.157 58.200 0.029 0.000 1.114 5123 S CB -1.734 61.502 63.200 0.061 0.000 0.907 5123 S HN 0.827 nan 8.310 nan 0.000 0.470 5124 A N 1.468 124.300 122.820 0.019 0.000 2.016 5124 A HA 0.058 4.377 4.320 -0.001 0.000 0.305 5124 A C 0.991 178.596 177.584 0.035 0.000 1.363 5124 A CA 1.457 53.506 52.037 0.021 0.000 1.271 5124 A CB -1.331 17.677 19.000 0.013 0.000 0.838 5124 A HN 1.225 nan 8.150 nan 0.000 0.305 5125 D N -1.515 118.913 120.400 0.047 0.000 2.708 5125 D HA -0.176 4.463 4.640 -0.001 0.000 0.236 5125 D C -0.253 176.100 176.300 0.088 0.000 1.146 5125 D CA 1.620 55.658 54.000 0.063 0.000 0.662 5125 D CB -1.111 39.720 40.800 0.051 0.000 1.059 5125 D HN 0.714 nan 8.370 nan 0.000 0.428 5126 I N 0.185 120.816 120.570 0.101 0.000 2.406 5126 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 5126 I C 0.204 176.480 176.117 0.264 0.000 0.999 5126 I CA -0.887 60.490 61.300 0.129 0.000 1.124 5126 I CB 0.938 38.951 38.000 0.022 0.000 1.289 5126 I HN -0.121 nan 8.210 nan 0.000 0.441 5127 F N 7.442 127.421 119.950 0.048 0.000 2.576 5127 F HA -0.120 4.406 4.527 -0.001 0.000 0.316 5127 F C -1.286 174.556 175.800 0.069 0.000 1.063 5127 F CA -0.342 57.691 58.000 0.055 0.000 1.093 5127 F CB -1.338 37.697 39.000 0.057 0.000 1.399 5127 F HN 0.483 nan 8.300 nan 0.000 0.819 5128 P HA -0.266 nan 4.420 nan 0.000 0.219 5128 P C 1.464 178.855 177.300 0.153 0.000 1.147 5128 P CA 1.820 65.002 63.100 0.137 0.000 0.821 5128 P CB 0.089 31.845 31.700 0.094 0.000 0.771 5129 K N -1.438 119.069 120.400 0.178 0.000 2.304 5129 K HA -0.167 4.152 4.320 -0.001 0.000 0.204 5129 K C 2.051 178.745 176.600 0.156 0.000 1.044 5129 K CA 1.294 57.746 56.287 0.275 0.000 0.932 5129 K CB -0.304 32.353 32.500 0.262 0.000 0.735 5129 K HN 0.224 nan 8.250 nan 0.000 0.468 5130 M N -0.086 119.593 119.600 0.132 0.000 2.357 5130 M HA -0.002 4.478 4.480 -0.001 0.000 0.266 5130 M C 1.791 178.126 176.300 0.059 0.000 1.095 5130 M CA 1.121 56.471 55.300 0.083 0.000 1.156 5130 M CB -0.560 32.105 32.600 0.108 0.000 1.365 5130 M HN 0.069 nan 8.290 nan 0.000 0.447 5131 R N 0.708 121.253 120.500 0.075 0.000 2.179 5131 R HA -0.247 4.092 4.340 -0.001 0.000 0.238 5131 R C 1.938 178.263 176.300 0.041 0.000 1.119 5131 R CA 1.980 58.115 56.100 0.058 0.000 0.915 5131 R CB -1.036 29.303 30.300 0.065 0.000 0.870 5131 R HN 0.440 nan 8.270 nan 0.000 0.432 5132 N N 0.909 119.636 118.700 0.046 0.000 2.011 5132 N HA -0.154 4.585 4.740 -0.001 0.000 0.199 5132 N C 0.764 176.276 175.510 0.002 0.000 1.047 5132 N CA 0.966 54.035 53.050 0.032 0.000 0.863 5132 N CB -0.845 37.676 38.487 0.058 0.000 1.056 5132 N HN -0.033 nan 8.380 nan 0.000 0.427 5133 L N 0.176 121.379 121.223 -0.034 0.000 2.685 5133 L HA -0.160 4.179 4.340 -0.001 0.000 0.339 5133 L C 1.143 178.005 176.870 -0.013 0.000 1.305 5133 L CA 1.325 56.138 54.840 -0.044 0.000 0.835 5133 L CB -0.585 41.441 42.059 -0.056 0.000 1.035 5133 L HN 0.244 nan 8.230 nan 0.000 0.585 5134 T N -1.582 112.966 114.554 -0.011 0.000 2.654 5134 T HA 0.335 4.684 4.350 -0.001 0.000 0.289 5134 T C 0.647 175.350 174.700 0.004 0.000 1.062 5134 T CA -0.308 61.793 62.100 0.001 0.000 1.041 5134 T CB 1.252 70.121 68.868 0.002 0.000 1.417 5134 T HN 0.615 nan 8.240 nan 0.000 0.510 5135 E N 0.826 121.031 120.200 0.007 0.000 2.077 5135 E HA -0.022 4.328 4.350 -0.001 0.000 0.193 5135 E C 1.977 178.582 176.600 0.009 0.000 0.989 5135 E CA 1.658 58.064 56.400 0.010 0.000 0.800 5135 E CB -0.058 29.647 29.700 0.009 0.000 0.746 5135 E HN 0.532 nan 8.360 nan 0.000 0.452 5136 K N 0.216 120.620 120.400 0.007 0.000 2.113 5136 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 5136 K C 1.315 177.920 176.600 0.007 0.000 1.047 5136 K CA 1.871 58.163 56.287 0.007 0.000 0.928 5136 K CB -0.065 32.438 32.500 0.006 0.000 0.716 5136 K HN 0.164 nan 8.250 nan 0.000 0.446 5137 D N 0.710 121.111 120.400 0.002 0.000 2.077 5137 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 5137 D C 2.078 178.385 176.300 0.012 0.000 0.986 5137 D CA 1.231 55.229 54.000 -0.004 0.000 0.829 5137 D CB -0.283 40.502 40.800 -0.025 0.000 0.983 5137 D HN 0.239 nan 8.370 nan 0.000 0.453 5138 L N 1.413 122.647 121.223 0.018 0.000 2.131 5138 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 5138 L C 2.730 179.622 176.870 0.036 0.000 1.092 5138 L CA 0.733 55.594 54.840 0.036 0.000 0.759 5138 L CB -0.796 41.286 42.059 0.039 0.000 0.903 5138 L HN 0.007 nan 8.230 nan 0.000 0.435 5139 V N -2.462 117.467 119.914 0.025 0.000 2.490 5139 V HA -0.168 3.952 4.120 -0.001 0.000 0.250 5139 V C 2.473 178.579 176.094 0.019 0.000 1.061 5139 V CA 1.617 63.929 62.300 0.020 0.000 1.064 5139 V CB -1.037 30.793 31.823 0.013 0.000 0.670 5139 V HN 0.309 nan 8.190 nan 0.000 0.461 5140 A N 0.716 123.551 122.820 0.024 0.000 1.871 5140 A HA 0.163 4.482 4.320 -0.001 0.000 0.211 5140 A C 2.145 179.756 177.584 0.046 0.000 1.207 5140 A CA 1.302 53.358 52.037 0.032 0.000 0.620 5140 A CB -0.553 18.468 19.000 0.034 0.000 0.860 5140 A HN 0.466 nan 8.150 nan 0.000 0.450 5141 I N 0.420 121.020 120.570 0.050 0.000 2.087 5141 I HA -0.389 3.780 4.170 -0.001 0.000 0.240 5141 I C 2.953 179.109 176.117 0.065 0.000 1.054 5141 I CA 1.507 62.851 61.300 0.072 0.000 1.311 5141 I CB -0.472 37.600 38.000 0.120 0.000 1.024 5141 I HN 0.355 nan 8.210 nan 0.000 0.402 5142 A N 0.806 123.664 122.820 0.062 0.000 2.042 5142 A HA -0.202 4.117 4.320 -0.001 0.000 0.222 5142 A C 2.359 179.938 177.584 -0.008 0.000 1.167 5142 A CA 2.170 54.233 52.037 0.043 0.000 0.649 5142 A CB -1.431 17.598 19.000 0.048 0.000 0.809 5142 A HN 0.570 nan 8.150 nan 0.000 0.457 5143 G N -1.535 107.255 108.800 -0.016 0.000 2.394 5143 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.214 5143 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.214 5143 G C 1.396 176.210 174.900 -0.143 0.000 1.176 5143 G CA 1.186 46.243 45.100 -0.072 0.000 0.786 5143 G HN 0.736 nan 8.290 nan 0.000 0.533 5144 H N 0.791 119.739 119.070 -0.204 0.000 2.362 5144 H HA -0.134 4.421 4.556 -0.001 0.000 0.294 5144 H C 2.387 177.450 175.328 -0.441 0.000 1.113 5144 H CA 1.974 57.850 56.048 -0.287 0.000 1.253 5144 H CB -0.180 29.430 29.762 -0.253 0.000 1.363 5144 H HN 0.294 nan 8.280 nan 0.000 0.494 5145 I N -0.199 120.148 120.570 -0.371 0.000 2.226 5145 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 5145 I C 2.277 178.202 176.117 -0.321 0.000 1.100 5145 I CA 1.196 62.328 61.300 -0.280 0.000 1.374 5145 I CB -0.385 37.632 38.000 0.028 0.000 1.057 5145 I HN 0.280 nan 8.210 nan 0.000 0.413 5146 L N -1.321 119.748 121.223 -0.255 0.000 2.446 5146 L HA -0.004 4.336 4.340 -0.001 0.000 0.219 5146 L C 2.237 178.906 176.870 -0.336 0.000 1.116 5146 L CA 0.128 54.832 54.840 -0.227 0.000 0.844 5146 L CB -0.299 41.681 42.059 -0.131 0.000 0.970 5146 L HN 0.018 nan 8.230 nan 0.000 0.457 5147 V N -0.835 118.813 119.914 -0.444 0.000 2.346 5147 V HA -0.149 3.970 4.120 -0.001 0.000 0.244 5147 V C 2.418 178.154 176.094 -0.597 0.000 1.037 5147 V CA 1.270 63.263 62.300 -0.512 0.000 1.029 5147 V CB -0.304 31.122 31.823 -0.660 0.000 0.663 5147 V HN 0.339 nan 8.190 nan 0.000 0.454 5148 E N 0.550 120.243 120.200 -0.844 0.000 2.019 5148 E HA -0.208 4.141 4.350 -0.001 0.000 0.208 5148 E C 0.187 176.326 176.600 -0.768 0.000 1.030 5148 E CA 2.323 58.121 56.400 -1.003 0.000 0.856 5148 E CB -2.068 26.449 29.700 -1.972 0.000 0.781 5148 E HN 0.443 nan 8.360 nan 0.000 0.471 5149 P HA -0.206 nan 4.420 nan 0.000 0.218 5149 P C 0.987 178.138 177.300 -0.248 0.000 1.150 5149 P CA 1.777 64.644 63.100 -0.388 0.000 0.841 5149 P CB -0.175 31.397 31.700 -0.213 0.000 0.784 5150 K N -1.446 118.787 120.400 -0.279 0.000 2.280 5150 K HA -0.061 4.258 4.320 -0.001 0.000 0.202 5150 K C 2.085 178.580 176.600 -0.174 0.000 1.047 5150 K CA 0.773 56.941 56.287 -0.198 0.000 0.942 5150 K CB -0.175 32.198 32.500 -0.211 0.000 0.739 5150 K HN 0.198 nan 8.250 nan 0.000 0.457 5151 I N 0.858 121.299 120.570 -0.215 0.000 2.490 5151 I HA -0.069 4.101 4.170 -0.001 0.000 0.234 5151 I C 1.034 177.084 176.117 -0.111 0.000 1.066 5151 I CA 0.673 61.882 61.300 -0.152 0.000 1.405 5151 I CB -0.587 37.314 38.000 -0.164 0.000 1.191 5151 I HN 0.023 nan 8.210 nan 0.000 0.433 5152 L N 1.776 122.924 121.223 -0.126 0.000 2.404 5152 L HA 0.236 4.575 4.340 -0.001 0.000 0.277 5152 L C 1.734 178.574 176.870 -0.050 0.000 1.184 5152 L CA -0.231 54.576 54.840 -0.056 0.000 1.013 5152 L CB -0.286 41.781 42.059 0.012 0.000 1.318 5152 L HN 0.339 nan 8.230 nan 0.000 0.435 5153 G N 3.259 112.024 108.800 -0.058 0.000 2.960 5153 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.269 5153 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.269 5153 G C 0.705 175.570 174.900 -0.059 0.000 1.073 5153 G CA 1.819 46.882 45.100 -0.061 0.000 0.743 5153 G HN 0.954 nan 8.290 nan 0.000 0.661 5154 D N -3.197 117.148 120.400 -0.092 0.000 2.715 5154 D HA 0.016 4.655 4.640 -0.001 0.000 0.418 5154 D C 1.126 177.289 176.300 -0.229 0.000 1.290 5154 D CA 0.112 54.058 54.000 -0.091 0.000 1.005 5154 D CB -1.157 39.569 40.800 -0.124 0.000 1.631 5154 D HN 0.390 nan 8.370 nan 0.000 0.375 5155 K N 0.095 120.362 120.400 -0.221 0.000 2.519 5155 K HA -0.043 4.276 4.320 -0.001 0.000 0.196 5155 K C 1.104 177.745 176.600 0.069 0.000 1.041 5155 K CA 0.740 56.916 56.287 -0.186 0.000 0.954 5155 K CB -0.015 32.468 32.500 -0.028 0.000 0.774 5155 K HN 0.387 nan 8.250 nan 0.000 0.480 5156 W N 0.621 121.854 121.300 -0.112 0.000 2.381 5156 W HA -0.113 4.546 4.660 -0.001 0.000 0.301 5156 W C 1.491 178.019 176.519 0.015 0.000 1.205 5156 W CA 1.525 58.847 57.345 -0.038 0.000 1.285 5156 W CB 0.133 29.555 29.460 -0.063 0.000 1.133 5156 W HN 0.132 nan 8.180 nan 0.000 0.521 5157 G N -0.373 108.391 108.800 -0.061 0.000 2.673 5157 G HA2 0.107 4.066 3.960 -0.001 0.000 0.208 5157 G HA3 0.107 4.066 3.960 -0.001 0.000 0.208 5157 G C 0.578 175.482 174.900 0.007 0.000 1.128 5157 G CA 0.365 45.395 45.100 -0.118 0.000 0.805 5157 G HN 0.210 nan 8.290 nan 0.000 0.526 5158 G N 0.364 109.246 108.800 0.136 0.000 2.338 5158 G HA2 0.505 4.464 3.960 -0.001 0.000 0.295 5158 G HA3 0.505 4.464 3.960 -0.001 0.000 0.295 5158 G C -0.000 175.187 174.900 0.478 0.000 1.132 5158 G CA 0.275 45.634 45.100 0.432 0.000 0.922 5158 G HN 0.409 nan 8.290 nan 0.000 0.427 5159 G N 1.254 110.207 108.800 0.254 0.000 2.388 5159 G HA2 0.562 4.521 3.960 -0.001 0.000 0.330 5159 G HA3 0.562 4.521 3.960 -0.001 0.000 0.330 5159 G C 0.544 175.407 174.900 -0.063 0.000 1.142 5159 G CA -0.389 44.837 45.100 0.211 0.000 0.908 5159 G HN 0.833 nan 8.290 nan 0.000 0.473 5160 K N -0.113 119.993 120.400 -0.488 0.000 7.487 5160 K HA -0.327 3.993 4.320 -0.001 0.000 0.481 5160 K C 1.791 178.151 176.600 -0.400 0.000 0.360 5160 K CA 1.624 57.533 56.287 -0.630 0.000 1.960 5160 K CB -1.873 30.433 32.500 -0.323 0.000 0.652 5160 K HN 0.337 nan 8.250 nan 0.000 0.846 5161 V N 0.877 120.625 119.914 -0.275 0.000 2.343 5161 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 5161 V C 1.952 177.839 176.094 -0.346 0.000 1.051 5161 V CA 2.113 64.209 62.300 -0.340 0.000 1.036 5161 V CB -0.757 30.781 31.823 -0.475 0.000 0.654 5161 V HN 0.231 nan 8.190 nan 0.000 0.451 5162 Y N -2.524 117.839 120.300 0.105 0.000 3.166 5162 Y HA 0.434 4.983 4.550 -0.001 0.000 0.494 5162 Y C 0.663 176.774 175.900 0.351 0.000 1.234 5162 Y CA -0.732 57.487 58.100 0.200 0.000 2.022 5162 Y CB -0.587 38.008 38.460 0.225 0.000 1.658 5162 Y HN 0.093 nan 8.280 nan 0.000 0.684 5163 Y N 0.000 120.459 120.300 0.265 0.000 2.660 5163 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 5163 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 5163 Y CB 0.000 38.519 38.460 0.098 0.000 1.050 5163 Y HN 0.000 nan 8.280 nan 0.000 0.758