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 1h4c_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTTITGVVLA GGKARAMGGV DKGLLELNGK PLWQHVADAL MTQLSHVVVN DATA SEQUENCE ANRHQEIYQA SGLKVIEDSL ADYPGPLAGM LSVMQQEAGE WFLFCPCDTP DATA SEQUENCE YIPPDLAARL NHQRKDAPVV WVHDGERDHP TIALVNRAIE PLLLEYLQAG DATA SEQUENCE ERRVMVFMRL AGGHAVDFSD HKDAFVNVNT PEELARWQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.287 176.300 -0.022 0.000 1.140 4 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 4 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 5 T N -3.048 111.491 114.554 -0.024 0.000 2.930 5 T HA 0.651 4.997 4.350 -0.007 0.000 0.290 5 T C 1.031 175.733 174.700 0.003 0.000 1.052 5 T CA 0.433 62.531 62.100 -0.003 0.000 1.017 5 T CB 1.304 70.181 68.868 0.015 0.000 1.137 5 T HN 1.073 nan 8.240 nan 0.000 0.511 6 T N -0.808 113.753 114.554 0.011 0.000 2.894 6 T HA 0.279 4.624 4.350 -0.007 0.000 0.258 6 T C 0.684 175.413 174.700 0.048 0.000 1.043 6 T CA 0.308 62.429 62.100 0.035 0.000 1.141 6 T CB -0.481 68.389 68.868 0.004 0.000 0.873 6 T HN 0.631 nan 8.240 nan 0.000 0.449 7 I N 1.639 122.208 120.570 -0.002 0.000 2.436 7 I HA 0.336 4.502 4.170 -0.007 0.000 0.289 7 I C -0.675 175.404 176.117 -0.063 0.000 1.010 7 I CA -0.867 60.419 61.300 -0.023 0.000 1.098 7 I CB 2.350 40.337 38.000 -0.021 0.000 1.266 7 I HN -0.057 nan 8.210 nan 0.000 0.434 8 T N 4.528 118.971 114.554 -0.186 0.000 2.780 8 T HA 0.359 4.704 4.350 -0.007 0.000 0.294 8 T C 0.472 175.126 174.700 -0.077 0.000 0.949 8 T CA -0.429 61.609 62.100 -0.103 0.000 1.074 8 T CB 1.099 69.891 68.868 -0.126 0.000 0.910 8 T HN 0.780 nan 8.240 nan 0.000 0.501 9 G N 1.778 110.544 108.800 -0.056 0.000 2.415 9 G HA2 0.521 4.477 3.960 -0.007 0.000 0.269 9 G HA3 0.521 4.477 3.960 -0.007 0.000 0.269 9 G C -0.883 174.007 174.900 -0.018 0.000 1.209 9 G CA -0.364 44.718 45.100 -0.030 0.000 0.835 9 G HN 0.651 nan 8.290 nan 0.000 0.534 10 V N 2.320 122.239 119.914 0.008 0.000 2.569 10 V HA 0.275 4.391 4.120 -0.007 0.000 0.301 10 V C -0.172 176.028 176.094 0.177 0.000 1.044 10 V CA -0.746 61.603 62.300 0.082 0.000 0.874 10 V CB 1.816 33.678 31.823 0.065 0.000 1.002 10 V HN 0.578 nan 8.190 nan 0.000 0.424 11 V N 6.132 126.159 119.914 0.189 0.000 2.432 11 V HA 0.387 4.503 4.120 -0.007 0.000 0.275 11 V C 0.035 176.227 176.094 0.163 0.000 1.043 11 V CA -0.370 62.064 62.300 0.224 0.000 0.925 11 V CB 1.503 33.539 31.823 0.355 0.000 0.985 11 V HN 0.643 nan 8.190 nan 0.000 0.466 12 L N 4.883 126.200 121.223 0.156 0.000 2.270 12 L HA 0.475 4.811 4.340 -0.007 0.000 0.286 12 L C 0.933 177.824 176.870 0.035 0.000 1.059 12 L CA -0.191 54.694 54.840 0.074 0.000 0.839 12 L CB 1.099 43.197 42.059 0.065 0.000 1.221 12 L HN 0.766 nan 8.230 nan 0.000 0.431 13 A N 3.178 125.963 122.820 -0.059 0.000 2.577 13 A HA 0.617 4.932 4.320 -0.007 0.000 0.280 13 A C 0.888 178.406 177.584 -0.110 0.000 1.331 13 A CA 0.192 52.184 52.037 -0.076 0.000 0.935 13 A CB -0.266 18.585 19.000 -0.248 0.000 1.082 13 A HN 0.864 nan 8.150 nan 0.000 0.525 14 G N -2.035 106.714 108.800 -0.086 0.000 2.663 14 G HA2 0.383 4.338 3.960 -0.007 0.000 0.686 14 G HA3 0.383 4.338 3.960 -0.007 0.000 0.686 14 G C 0.214 175.051 174.900 -0.105 0.000 1.288 14 G CA -0.404 44.654 45.100 -0.070 0.000 0.836 14 G HN 1.280 nan 8.290 nan 0.000 0.584 15 G N -0.827 107.922 108.800 -0.085 0.000 3.175 15 G HA2 0.982 4.938 3.960 -0.007 0.000 0.153 15 G HA3 0.982 4.938 3.960 -0.007 0.000 0.153 15 G C 1.206 176.057 174.900 -0.082 0.000 1.216 15 G CA 2.060 47.104 45.100 -0.093 0.000 0.943 15 G HN 2.489 nan 8.290 nan 0.000 0.611 16 K N -1.306 119.048 120.400 -0.076 0.000 5.860 16 K HA 0.084 4.399 4.320 -0.007 0.000 0.293 16 K C 1.938 178.497 176.600 -0.068 0.000 0.645 16 K CA 3.442 59.690 56.287 -0.066 0.000 0.970 16 K CB -2.084 30.386 32.500 -0.050 0.000 0.789 16 K HN 2.741 nan 8.250 nan 0.000 0.882 17 A N -1.901 120.885 122.820 -0.056 0.000 2.632 17 A HA 0.359 4.675 4.320 -0.007 0.000 0.294 17 A C 1.461 179.019 177.584 -0.043 0.000 1.447 17 A CA 2.111 54.118 52.037 -0.051 0.000 0.728 17 A CB -2.467 16.488 19.000 -0.076 0.000 1.102 17 A HN 2.580 nan 8.150 nan 0.000 0.422 18 R N -0.833 119.647 120.500 -0.034 0.000 2.310 18 R HA 0.695 5.031 4.340 -0.007 0.000 0.202 18 R C 0.944 177.229 176.300 -0.024 0.000 0.933 18 R CA 1.935 58.016 56.100 -0.031 0.000 1.054 18 R CB -0.357 29.926 30.300 -0.029 0.000 0.985 18 R HN 2.551 nan 8.270 nan 0.000 0.489 19 A N -1.993 120.815 122.820 -0.019 0.000 2.456 19 A HA 0.609 4.925 4.320 -0.007 0.000 0.288 19 A C 0.645 178.223 177.584 -0.011 0.000 1.042 19 A CA -0.051 51.978 52.037 -0.014 0.000 0.738 19 A CB 0.358 19.353 19.000 -0.008 0.000 1.266 19 A HN 1.545 nan 8.150 nan 0.000 0.407 20 M N 1.617 121.210 119.600 -0.013 0.000 3.396 20 M HA 0.306 4.781 4.480 -0.007 0.000 0.144 20 M C 2.044 178.344 176.300 -0.000 0.000 1.968 20 M CA 2.446 57.739 55.300 -0.012 0.000 1.780 20 M CB -2.297 30.301 32.600 -0.004 0.000 1.489 20 M HN 2.949 nan 8.290 nan 0.000 0.603 21 G N -1.301 107.494 108.800 -0.009 0.000 5.306 21 G HA2 0.248 4.203 3.960 -0.007 0.000 0.318 21 G HA3 0.248 4.203 3.960 -0.007 0.000 0.318 21 G C 1.225 176.143 174.900 0.029 0.000 1.413 21 G CA 1.506 46.613 45.100 0.011 0.000 0.981 21 G HN 3.297 nan 8.290 nan 0.000 0.788 22 G N -1.548 107.279 108.800 0.045 0.000 2.587 22 G HA2 0.211 4.167 3.960 -0.007 0.000 0.212 22 G HA3 0.211 4.167 3.960 -0.007 0.000 0.212 22 G C 0.162 175.103 174.900 0.068 0.000 1.327 22 G CA 0.533 45.660 45.100 0.045 0.000 0.898 22 G HN 1.857 nan 8.290 nan 0.000 0.551 23 V N 1.713 121.661 119.914 0.056 0.000 2.617 23 V HA 0.241 4.356 4.120 -0.007 0.000 0.304 23 V C 0.750 176.900 176.094 0.093 0.000 1.040 23 V CA 0.822 63.160 62.300 0.064 0.000 1.149 23 V CB 1.449 33.300 31.823 0.046 0.000 0.914 23 V HN 0.710 nan 8.190 nan 0.000 0.487 24 D N 4.302 124.775 120.400 0.121 0.000 2.422 24 D HA 0.116 4.751 4.640 -0.007 0.000 0.227 24 D C 0.942 177.328 176.300 0.144 0.000 1.190 24 D CA -0.132 53.974 54.000 0.177 0.000 0.905 24 D CB 0.844 41.810 40.800 0.276 0.000 1.034 24 D HN 0.557 nan 8.370 nan 0.000 0.507 25 K N 1.949 122.427 120.400 0.130 0.000 2.097 25 K HA -0.085 4.231 4.320 -0.007 0.000 0.206 25 K C 1.852 178.545 176.600 0.155 0.000 1.049 25 K CA 1.229 57.583 56.287 0.112 0.000 0.933 25 K CB -0.014 32.539 32.500 0.088 0.000 0.717 25 K HN 0.465 nan 8.250 nan 0.000 0.442 26 G N 0.313 109.256 108.800 0.239 0.000 2.509 26 G HA2 -0.159 3.797 3.960 -0.007 0.000 0.218 26 G HA3 -0.159 3.797 3.960 -0.007 0.000 0.218 26 G C 1.200 176.310 174.900 0.349 0.000 1.124 26 G CA 0.399 45.715 45.100 0.362 0.000 0.776 26 G HN 0.206 nan 8.290 nan 0.000 0.547 27 L N 0.160 121.498 121.223 0.193 0.000 2.567 27 L HA 0.331 4.666 4.340 -0.007 0.000 0.225 27 L C 0.729 177.634 176.870 0.057 0.000 1.119 27 L CA -0.416 54.471 54.840 0.079 0.000 0.871 27 L CB -0.049 41.981 42.059 -0.049 0.000 1.036 27 L HN 0.079 nan 8.230 nan 0.000 0.459 28 L N 0.927 122.191 121.223 0.069 0.000 2.514 28 L HA -0.028 4.307 4.340 -0.007 0.000 0.280 28 L C 0.382 177.273 176.870 0.036 0.000 1.223 28 L CA 0.559 55.423 54.840 0.039 0.000 0.864 28 L CB 0.191 42.271 42.059 0.036 0.000 1.118 28 L HN 0.156 nan 8.230 nan 0.000 0.494 29 E N 2.844 123.056 120.200 0.021 0.000 2.175 29 E HA 0.397 4.743 4.350 -0.007 0.000 0.278 29 E C -1.044 175.570 176.600 0.025 0.000 0.969 29 E CA -0.828 55.589 56.400 0.028 0.000 0.796 29 E CB 2.263 31.972 29.700 0.015 0.000 1.104 29 E HN 0.222 nan 8.360 nan 0.000 0.395 30 L N 4.281 125.535 121.223 0.051 0.000 2.319 30 L HA 0.347 4.683 4.340 -0.007 0.000 0.281 30 L C -0.645 176.309 176.870 0.141 0.000 1.005 30 L CA -0.431 54.419 54.840 0.015 0.000 0.828 30 L CB 0.729 42.649 42.059 -0.232 0.000 1.227 30 L HN 0.446 nan 8.230 nan 0.000 0.415 31 N N 4.454 123.202 118.700 0.080 0.000 2.714 31 N HA -0.230 4.506 4.740 -0.007 0.000 0.252 31 N C 1.006 176.552 175.510 0.061 0.000 1.014 31 N CA 1.273 54.370 53.050 0.079 0.000 0.735 31 N CB -1.285 37.264 38.487 0.104 0.000 0.924 31 N HN 1.289 nan 8.380 nan 0.000 0.540 32 G N -1.177 107.647 108.800 0.039 0.000 2.179 32 G HA2 -0.371 3.585 3.960 -0.007 0.000 0.260 32 G HA3 -0.371 3.585 3.960 -0.007 0.000 0.260 32 G C -0.018 174.876 174.900 -0.011 0.000 0.977 32 G CA 0.917 46.023 45.100 0.009 0.000 0.641 32 G HN 0.707 nan 8.290 nan 0.000 0.533 33 K N 1.018 121.427 120.400 0.016 0.000 2.376 33 K HA 0.568 4.884 4.320 -0.007 0.000 0.257 33 K C -2.778 173.833 176.600 0.018 0.000 0.939 33 K CA -2.451 53.795 56.287 -0.069 0.000 0.809 33 K CB 2.232 34.565 32.500 -0.278 0.000 1.121 33 K HN -0.065 nan 8.250 nan 0.000 0.425 34 P HA -0.057 nan 4.420 nan 0.000 0.265 34 P C 0.704 178.039 177.300 0.058 0.000 1.187 34 P CA 0.129 63.225 63.100 -0.006 0.000 0.766 34 P CB 0.547 32.214 31.700 -0.054 0.000 0.820 35 L N 2.810 124.102 121.223 0.115 0.000 2.013 35 L HA -0.196 4.140 4.340 -0.007 0.000 0.212 35 L C 2.384 179.334 176.870 0.132 0.000 1.073 35 L CA 1.747 56.643 54.840 0.093 0.000 0.753 35 L CB -0.865 41.225 42.059 0.052 0.000 0.890 35 L HN 0.637 nan 8.230 nan 0.000 0.432 36 W N 0.507 121.863 121.300 0.094 0.000 2.392 36 W HA -0.228 4.428 4.660 -0.006 0.000 0.279 36 W C 1.999 178.576 176.519 0.098 0.000 1.225 36 W CA 1.062 58.482 57.345 0.126 0.000 1.233 36 W CB -0.665 28.944 29.460 0.247 0.000 1.122 36 W HN 0.235 nan 8.180 nan 0.000 0.561 37 Q N 0.224 119.433 119.800 -0.984 0.000 2.172 37 Q HA -0.152 4.184 4.340 -0.007 0.000 0.200 37 Q C 2.309 178.027 176.000 -0.469 0.000 0.964 37 Q CA 1.678 56.858 55.803 -1.040 0.000 0.855 37 Q CB -0.789 27.337 28.738 -1.021 0.000 0.918 37 Q HN 0.339 nan 8.270 nan 0.000 0.444 38 H N -1.074 117.809 119.070 -0.311 0.000 2.352 38 H HA -0.107 4.445 4.556 -0.008 0.000 0.299 38 H C 1.940 177.178 175.328 -0.151 0.000 1.097 38 H CA 1.794 57.720 56.048 -0.203 0.000 1.311 38 H CB 0.128 29.768 29.762 -0.203 0.000 1.377 38 H HN 0.171 nan 8.280 nan 0.000 0.504 39 V N 1.086 121.019 119.914 0.031 0.000 2.307 39 V HA -0.235 3.880 4.120 -0.007 0.000 0.245 39 V C 2.871 178.983 176.094 0.029 0.000 1.045 39 V CA 1.519 63.845 62.300 0.044 0.000 1.024 39 V CB -1.001 30.889 31.823 0.113 0.000 0.651 39 V HN 0.455 nan 8.190 nan 0.000 0.449 40 A N 0.001 122.820 122.820 -0.003 0.000 1.908 40 A HA -0.265 4.051 4.320 -0.007 0.000 0.218 40 A C 1.974 179.527 177.584 -0.053 0.000 1.181 40 A CA 2.104 54.140 52.037 -0.001 0.000 0.627 40 A CB -0.665 18.300 19.000 -0.059 0.000 0.818 40 A HN 0.543 nan 8.150 nan 0.000 0.445 41 D N 0.043 120.370 120.400 -0.123 0.000 2.144 41 D HA -0.046 4.589 4.640 -0.007 0.000 0.199 41 D C 2.182 178.455 176.300 -0.045 0.000 0.984 41 D CA 1.505 55.445 54.000 -0.101 0.000 0.834 41 D CB -0.408 40.299 40.800 -0.155 0.000 0.955 41 D HN 0.440 nan 8.370 nan 0.000 0.465 42 A N 0.411 123.215 122.820 -0.026 0.000 1.930 42 A HA -0.068 4.248 4.320 -0.007 0.000 0.217 42 A C 2.350 179.941 177.584 0.013 0.000 1.175 42 A CA 0.702 52.740 52.037 0.001 0.000 0.627 42 A CB -0.608 18.397 19.000 0.007 0.000 0.815 42 A HN 0.193 nan 8.150 nan 0.000 0.443 43 L N -1.229 120.005 121.223 0.020 0.000 2.093 43 L HA -0.144 4.192 4.340 -0.007 0.000 0.208 43 L C 2.764 179.647 176.870 0.022 0.000 1.085 43 L CA 1.255 56.113 54.840 0.030 0.000 0.755 43 L CB -0.454 41.631 42.059 0.044 0.000 0.904 43 L HN 0.398 nan 8.230 nan 0.000 0.435 44 M N -0.968 118.639 119.600 0.012 0.000 2.296 44 M HA -0.159 4.316 4.480 -0.007 0.000 0.265 44 M C 2.184 178.490 176.300 0.011 0.000 1.064 44 M CA 1.448 56.755 55.300 0.012 0.000 1.109 44 M CB -0.558 32.043 32.600 0.002 0.000 1.396 44 M HN 0.219 nan 8.290 nan 0.000 0.430 45 T N 1.020 115.578 114.554 0.007 0.000 2.737 45 T HA -0.211 4.135 4.350 -0.007 0.000 0.269 45 T C 1.703 176.414 174.700 0.018 0.000 1.040 45 T CA 1.700 63.806 62.100 0.010 0.000 1.142 45 T CB -0.223 68.652 68.868 0.012 0.000 0.861 45 T HN 0.640 nan 8.240 nan 0.000 0.456 46 Q N -0.359 119.455 119.800 0.024 0.000 2.317 46 Q HA 0.329 4.665 4.340 -0.007 0.000 0.220 46 Q C 0.184 176.198 176.000 0.024 0.000 0.873 46 Q CA 0.099 55.919 55.803 0.027 0.000 0.936 46 Q CB 0.363 29.124 28.738 0.039 0.000 1.105 46 Q HN 0.372 nan 8.270 nan 0.000 0.520 47 L N 0.602 121.840 121.223 0.025 0.000 2.445 47 L HA 0.369 4.705 4.340 -0.007 0.000 0.262 47 L C 0.266 177.161 176.870 0.041 0.000 0.974 47 L CA -0.596 54.261 54.840 0.029 0.000 0.822 47 L CB 2.425 44.498 42.059 0.024 0.000 1.339 47 L HN -0.085 nan 8.230 nan 0.000 0.409 48 S N -0.978 114.756 115.700 0.056 0.000 2.414 48 S HA -0.072 4.393 4.470 -0.007 0.000 0.227 48 S C 0.172 174.851 174.600 0.131 0.000 1.022 48 S CA 0.853 59.098 58.200 0.075 0.000 0.958 48 S CB -0.193 63.046 63.200 0.065 0.000 0.797 48 S HN 0.575 nan 8.310 nan 0.000 0.493 49 H N 0.816 119.895 119.070 0.016 0.000 2.638 49 H HA 0.631 5.183 4.556 -0.008 0.000 0.317 49 H C -1.357 173.995 175.328 0.040 0.000 1.006 49 H CA -0.602 55.461 56.048 0.026 0.000 1.222 49 H CB 0.541 30.310 29.762 0.011 0.000 1.419 49 H HN -0.135 nan 8.280 nan 0.000 0.489 50 V N 6.598 126.382 119.914 -0.216 0.000 2.709 50 V HA 0.521 4.637 4.120 -0.007 0.000 0.308 50 V C -0.378 175.629 176.094 -0.145 0.000 1.062 50 V CA -0.620 61.587 62.300 -0.155 0.000 0.901 50 V CB 1.741 33.563 31.823 -0.002 0.000 1.003 50 V HN 0.714 nan 8.190 nan 0.000 0.425 51 V N 2.724 122.583 119.914 -0.092 0.000 3.155 51 V HA 0.929 5.044 4.120 -0.007 0.000 0.313 51 V C -1.060 175.077 176.094 0.072 0.000 1.162 51 V CA -0.907 61.386 62.300 -0.012 0.000 1.048 51 V CB 2.209 34.006 31.823 -0.043 0.000 1.092 51 V HN 0.772 nan 8.190 nan 0.000 0.447 52 V N 1.647 121.580 119.914 0.033 0.000 2.709 52 V HA 0.529 4.645 4.120 -0.007 0.000 0.308 52 V C -0.639 175.377 176.094 -0.130 0.000 1.062 52 V CA -0.515 61.764 62.300 -0.036 0.000 0.901 52 V CB 1.612 33.311 31.823 -0.206 0.000 1.003 52 V HN 1.186 nan 8.190 nan 0.000 0.425 53 N N 5.197 123.826 118.700 -0.119 0.000 2.420 53 N HA 0.689 5.425 4.740 -0.007 0.000 0.249 53 N C -0.631 174.687 175.510 -0.320 0.000 1.033 53 N CA 0.178 53.132 53.050 -0.160 0.000 0.944 53 N CB 1.414 39.859 38.487 -0.070 0.000 1.113 53 N HN 0.958 nan 8.380 nan 0.000 0.502 54 A N 3.639 126.211 122.820 -0.413 0.000 2.515 54 A HA 0.415 4.730 4.320 -0.007 0.000 0.298 54 A C -0.430 176.926 177.584 -0.380 0.000 1.059 54 A CA -0.739 50.940 52.037 -0.597 0.000 0.698 54 A CB 1.416 19.643 19.000 -1.288 0.000 1.289 54 A HN 0.806 nan 8.150 nan 0.000 0.404 55 N N 0.073 118.586 118.700 -0.312 0.000 2.143 55 N HA 0.159 4.894 4.740 -0.007 0.000 0.222 55 N C -0.356 175.038 175.510 -0.193 0.000 1.264 55 N CA 0.317 53.243 53.050 -0.206 0.000 0.897 55 N CB 0.936 39.324 38.487 -0.164 0.000 1.092 55 N HN 0.659 nan 8.380 nan 0.000 0.516 56 R N -0.643 119.726 120.500 -0.217 0.000 2.771 56 R HA 0.327 4.663 4.340 -0.007 0.000 0.274 56 R C -0.595 175.628 176.300 -0.129 0.000 0.987 56 R CA -0.664 55.273 56.100 -0.272 0.000 0.908 56 R CB 1.313 31.401 30.300 -0.355 0.000 1.213 56 R HN 0.193 nan 8.270 nan 0.000 0.468 57 H N 0.205 119.316 119.070 0.068 0.000 2.741 57 H HA -0.197 4.355 4.556 -0.007 0.000 0.305 57 H C 0.625 176.062 175.328 0.181 0.000 1.169 57 H CA 0.374 56.494 56.048 0.119 0.000 1.144 57 H CB -1.224 28.624 29.762 0.143 0.000 1.397 57 H HN 0.591 nan 8.280 nan 0.000 0.409 58 Q N 0.096 119.978 119.800 0.138 0.000 2.135 58 Q HA -0.173 4.163 4.340 -0.007 0.000 0.204 58 Q C 2.624 178.701 176.000 0.129 0.000 0.981 58 Q CA 2.264 58.124 55.803 0.095 0.000 0.856 58 Q CB -0.067 28.665 28.738 -0.010 0.000 0.902 58 Q HN 0.872 nan 8.270 nan 0.000 0.425 59 E N 0.739 121.003 120.200 0.107 0.000 2.118 59 E HA -0.175 4.170 4.350 -0.007 0.000 0.195 59 E C 1.696 178.355 176.600 0.098 0.000 0.992 59 E CA 1.554 58.007 56.400 0.088 0.000 0.804 59 E CB -0.673 29.069 29.700 0.071 0.000 0.741 59 E HN 0.302 nan 8.360 nan 0.000 0.458 60 I N -0.372 120.265 120.570 0.111 0.000 2.233 60 I HA -0.136 4.029 4.170 -0.007 0.000 0.243 60 I C 2.485 178.623 176.117 0.034 0.000 1.093 60 I CA 1.106 62.434 61.300 0.046 0.000 1.380 60 I CB -1.462 36.527 38.000 -0.019 0.000 1.067 60 I HN 0.323 nan 8.210 nan 0.000 0.413 61 Y N 1.755 122.051 120.300 -0.007 0.000 2.207 61 Y HA -0.230 4.315 4.550 -0.007 0.000 0.287 61 Y C 2.745 178.651 175.900 0.010 0.000 1.156 61 Y CA 1.362 59.374 58.100 -0.146 0.000 1.182 61 Y CB -0.619 37.562 38.460 -0.465 0.000 0.979 61 Y HN 0.323 nan 8.280 nan 0.000 0.521 62 Q N -0.604 119.293 119.800 0.162 0.000 2.364 62 Q HA -0.091 4.244 4.340 -0.007 0.000 0.207 62 Q C 2.426 178.514 176.000 0.147 0.000 0.970 62 Q CA 0.696 56.580 55.803 0.135 0.000 0.888 62 Q CB -0.231 28.561 28.738 0.089 0.000 0.951 62 Q HN 0.530 nan 8.270 nan 0.000 0.469 63 A N 1.364 124.273 122.820 0.149 0.000 1.972 63 A HA -0.171 4.145 4.320 -0.007 0.000 0.219 63 A C 2.166 179.824 177.584 0.123 0.000 1.169 63 A CA 1.670 53.776 52.037 0.115 0.000 0.635 63 A CB -0.382 18.670 19.000 0.087 0.000 0.810 63 A HN 0.407 nan 8.150 nan 0.000 0.446 64 S N -2.044 113.772 115.700 0.194 0.000 2.631 64 S HA 0.399 4.864 4.470 -0.007 0.000 0.217 64 S C 1.291 175.973 174.600 0.136 0.000 0.958 64 S CA 0.942 59.226 58.200 0.140 0.000 0.920 64 S CB -0.299 62.959 63.200 0.098 0.000 0.776 64 S HN 1.897 nan 8.310 nan 0.000 0.517 65 G N 0.666 109.553 108.800 0.146 0.000 2.157 65 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.248 65 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.248 65 G C -0.084 174.896 174.900 0.134 0.000 0.979 65 G CA 0.207 45.376 45.100 0.116 0.000 0.650 65 G HN 0.528 nan 8.290 nan 0.000 0.529 66 L N 0.117 121.454 121.223 0.190 0.000 2.399 66 L HA 0.442 4.777 4.340 -0.007 0.000 0.265 66 L C 1.100 178.053 176.870 0.139 0.000 1.089 66 L CA -0.876 54.074 54.840 0.183 0.000 0.802 66 L CB 1.104 43.329 42.059 0.277 0.000 1.180 66 L HN 0.130 nan 8.230 nan 0.000 0.454 67 K N 1.283 121.749 120.400 0.109 0.000 2.416 67 K HA 0.222 4.537 4.320 -0.007 0.000 0.283 67 K C -1.083 175.540 176.600 0.039 0.000 1.037 67 K CA -0.315 56.019 56.287 0.079 0.000 0.995 67 K CB 0.743 33.301 32.500 0.096 0.000 0.938 67 K HN 0.308 nan 8.250 nan 0.000 0.475 68 V N 6.971 126.889 119.914 0.008 0.000 2.370 68 V HA 0.326 4.441 4.120 -0.007 0.000 0.279 68 V C 0.061 176.122 176.094 -0.056 0.000 1.029 68 V CA -0.684 61.580 62.300 -0.060 0.000 0.870 68 V CB 1.166 32.945 31.823 -0.074 0.000 0.984 68 V HN 0.658 nan 8.190 nan 0.000 0.451 69 I N 4.663 125.188 120.570 -0.075 0.000 2.339 69 I HA 0.424 4.589 4.170 -0.007 0.000 0.290 69 I C 0.218 176.278 176.117 -0.096 0.000 0.994 69 I CA -0.364 60.901 61.300 -0.058 0.000 1.191 69 I CB 1.521 39.508 38.000 -0.021 0.000 1.343 69 I HN 0.617 nan 8.210 nan 0.000 0.458 70 E N 4.484 124.634 120.200 -0.084 0.000 2.242 70 E HA 0.253 4.599 4.350 -0.007 0.000 0.275 70 E C -1.121 175.428 176.600 -0.085 0.000 1.002 70 E CA -0.960 55.379 56.400 -0.101 0.000 0.841 70 E CB 1.257 30.902 29.700 -0.092 0.000 1.109 70 E HN 0.398 nan 8.360 nan 0.000 0.394 71 D N 1.367 121.710 120.400 -0.096 0.000 2.423 71 D HA -0.013 4.622 4.640 -0.007 0.000 0.238 71 D C 0.139 176.389 176.300 -0.084 0.000 1.142 71 D CA 0.111 54.059 54.000 -0.086 0.000 0.884 71 D CB 0.620 41.364 40.800 -0.092 0.000 1.199 71 D HN 0.352 nan 8.370 nan 0.000 0.438 72 S N 1.074 116.728 115.700 -0.078 0.000 2.576 72 S HA -0.035 4.430 4.470 -0.007 0.000 0.272 72 S C 1.370 175.889 174.600 -0.135 0.000 1.352 72 S CA -0.774 57.373 58.200 -0.090 0.000 1.021 72 S CB 0.477 63.633 63.200 -0.072 0.000 0.887 72 S HN 0.594 nan 8.310 nan 0.000 0.542 73 L N 1.582 122.728 121.223 -0.128 0.000 2.353 73 L HA -0.002 4.334 4.340 -0.007 0.000 0.220 73 L C 2.402 179.143 176.870 -0.215 0.000 1.133 73 L CA 1.517 56.272 54.840 -0.142 0.000 0.798 73 L CB -1.046 40.950 42.059 -0.106 0.000 0.922 73 L HN 0.928 nan 8.230 nan 0.000 0.445 74 A N 0.126 122.758 122.820 -0.313 0.000 2.032 74 A HA -0.300 4.015 4.320 -0.007 0.000 0.221 74 A C 1.207 178.417 177.584 -0.624 0.000 1.165 74 A CA 1.458 53.147 52.037 -0.579 0.000 0.645 74 A CB -0.649 17.761 19.000 -0.983 0.000 0.807 74 A HN 0.792 nan 8.150 nan 0.000 0.453 75 D N -3.238 116.916 120.400 -0.411 0.000 2.699 75 D HA -0.175 4.461 4.640 -0.007 0.000 0.239 75 D C -0.768 175.397 176.300 -0.226 0.000 1.136 75 D CA 0.465 54.312 54.000 -0.256 0.000 0.668 75 D CB -1.927 38.762 40.800 -0.184 0.000 1.060 75 D HN 0.441 nan 8.370 nan 0.000 0.429 76 Y N -0.135 120.117 120.300 -0.080 0.000 2.457 76 Y HA 0.351 4.897 4.550 -0.006 0.000 0.341 76 Y C -1.171 174.675 175.900 -0.090 0.000 1.240 76 Y CA -1.559 56.489 58.100 -0.087 0.000 1.437 76 Y CB -0.005 38.397 38.460 -0.097 0.000 1.328 76 Y HN 0.076 nan 8.280 nan 0.000 0.588 77 P HA 0.396 nan 4.420 nan 0.000 0.284 77 P C 0.014 177.304 177.300 -0.017 0.000 1.253 77 P CA 0.112 63.221 63.100 0.014 0.000 0.800 77 P CB 1.564 33.263 31.700 -0.001 0.000 0.961 78 G N 4.162 112.941 108.800 -0.036 0.000 2.757 78 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.638 78 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.638 78 G C -2.215 172.636 174.900 -0.082 0.000 1.344 78 G CA -0.418 44.649 45.100 -0.055 0.000 0.855 78 G HN 0.305 nan 8.290 nan 0.000 0.537 79 P HA 0.044 nan 4.420 nan 0.000 0.220 79 P C 2.232 179.403 177.300 -0.215 0.000 1.148 79 P CA 0.999 64.014 63.100 -0.141 0.000 0.803 79 P CB 0.006 31.628 31.700 -0.132 0.000 0.782 80 L N -1.084 120.009 121.223 -0.218 0.000 2.191 80 L HA -0.147 4.189 4.340 -0.007 0.000 0.212 80 L C 2.410 179.118 176.870 -0.270 0.000 1.103 80 L CA 1.286 55.939 54.840 -0.312 0.000 0.769 80 L CB -1.089 40.770 42.059 -0.332 0.000 0.908 80 L HN -0.025 nan 8.230 nan 0.000 0.438 81 A N 0.436 123.161 122.820 -0.159 0.000 1.933 81 A HA -0.096 4.220 4.320 -0.007 0.000 0.218 81 A C 2.414 179.931 177.584 -0.112 0.000 1.175 81 A CA 1.672 53.666 52.037 -0.072 0.000 0.628 81 A CB -1.024 17.988 19.000 0.020 0.000 0.814 81 A HN 0.427 nan 8.150 nan 0.000 0.444 82 G N -0.846 107.860 108.800 -0.158 0.000 2.403 82 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.216 82 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.216 82 G C 1.631 176.401 174.900 -0.218 0.000 1.154 82 G CA 0.978 45.984 45.100 -0.157 0.000 0.784 82 G HN 0.443 nan 8.290 nan 0.000 0.538 83 M N -0.311 119.039 119.600 -0.416 0.000 2.080 83 M HA -0.037 4.438 4.480 -0.007 0.000 0.260 83 M C 2.453 178.568 176.300 -0.308 0.000 1.068 83 M CA 1.181 56.086 55.300 -0.658 0.000 1.109 83 M CB -0.383 31.631 32.600 -0.976 0.000 1.342 83 M HN 0.281 nan 8.290 nan 0.000 0.405 84 L N -0.153 120.915 121.223 -0.258 0.000 2.056 84 L HA -0.106 4.230 4.340 -0.007 0.000 0.207 84 L C 2.406 179.210 176.870 -0.110 0.000 1.078 84 L CA 1.845 56.583 54.840 -0.170 0.000 0.749 84 L CB -0.698 41.274 42.059 -0.145 0.000 0.901 84 L HN 0.131 nan 8.230 nan 0.000 0.433 85 S N -1.066 114.581 115.700 -0.088 0.000 2.370 85 S HA -0.166 4.300 4.470 -0.007 0.000 0.226 85 S C 1.956 176.520 174.600 -0.059 0.000 1.033 85 S CA 1.434 59.600 58.200 -0.057 0.000 1.011 85 S CB -0.419 62.747 63.200 -0.057 0.000 0.852 85 S HN 0.359 nan 8.310 nan 0.000 0.457 86 V N 2.237 122.110 119.914 -0.069 0.000 2.295 86 V HA -0.204 3.912 4.120 -0.007 0.000 0.246 86 V C 2.219 178.203 176.094 -0.184 0.000 1.049 86 V CA 1.758 64.019 62.300 -0.066 0.000 1.024 86 V CB -0.661 31.180 31.823 0.030 0.000 0.648 86 V HN 0.503 nan 8.190 nan 0.000 0.447 87 M N -0.763 118.645 119.600 -0.319 0.000 2.213 87 M HA -0.236 4.239 4.480 -0.007 0.000 0.263 87 M C 2.224 178.485 176.300 -0.065 0.000 1.062 87 M CA 1.717 56.811 55.300 -0.343 0.000 1.105 87 M CB -0.491 31.938 32.600 -0.286 0.000 1.385 87 M HN 0.376 nan 8.290 nan 0.000 0.417 88 Q N -0.040 119.731 119.800 -0.048 0.000 2.369 88 Q HA -0.115 4.221 4.340 -0.007 0.000 0.206 88 Q C 1.173 177.188 176.000 0.025 0.000 0.963 88 Q CA 0.858 56.661 55.803 -0.001 0.000 0.894 88 Q CB 0.149 28.883 28.738 -0.007 0.000 0.965 88 Q HN 0.628 nan 8.270 nan 0.000 0.475 89 Q N -0.623 119.196 119.800 0.031 0.000 2.171 89 Q HA 0.143 4.479 4.340 -0.007 0.000 0.218 89 Q C -0.528 175.536 176.000 0.107 0.000 0.822 89 Q CA 0.061 55.896 55.803 0.054 0.000 0.987 89 Q CB 1.209 29.966 28.738 0.032 0.000 1.144 89 Q HN 0.054 nan 8.270 nan 0.000 0.494 90 E N 0.374 120.674 120.200 0.166 0.000 2.292 90 E HA 0.543 4.889 4.350 -0.007 0.000 0.272 90 E C -1.145 175.643 176.600 0.313 0.000 0.881 90 E CA -0.413 56.152 56.400 0.275 0.000 0.754 90 E CB 2.111 32.087 29.700 0.461 0.000 1.201 90 E HN 0.160 nan 8.360 nan 0.000 0.425 91 A N 1.027 123.971 122.820 0.207 0.000 2.259 91 A HA 0.843 5.159 4.320 -0.007 0.000 0.278 91 A C 0.449 178.090 177.584 0.094 0.000 1.107 91 A CA 0.415 52.534 52.037 0.138 0.000 0.828 91 A CB 0.404 19.442 19.000 0.063 0.000 1.111 91 A HN 0.773 nan 8.150 nan 0.000 0.498 92 G N -0.958 107.859 108.800 0.027 0.000 2.617 92 G HA2 -0.011 3.945 3.960 -0.007 0.000 0.686 92 G HA3 -0.011 3.945 3.960 -0.007 0.000 0.686 92 G C -0.190 174.614 174.900 -0.159 0.000 1.214 92 G CA 0.108 45.160 45.100 -0.081 0.000 0.796 92 G HN 0.701 nan 8.290 nan 0.000 0.654 93 E N -0.696 119.412 120.200 -0.153 0.000 2.340 93 E HA 0.171 4.516 4.350 -0.007 0.000 0.194 93 E C 0.105 176.448 176.600 -0.427 0.000 0.996 93 E CA 0.584 56.854 56.400 -0.217 0.000 0.869 93 E CB 0.458 30.072 29.700 -0.143 0.000 0.835 93 E HN 0.496 nan 8.360 nan 0.000 0.493 94 W N -0.339 120.782 121.300 -0.299 0.000 2.936 94 W HA 0.476 5.132 4.660 -0.007 0.000 0.338 94 W C -0.971 175.195 176.519 -0.589 0.000 1.121 94 W CA -0.695 56.513 57.345 -0.228 0.000 1.209 94 W CB 1.168 30.556 29.460 -0.120 0.000 1.420 94 W HN -0.227 nan 8.180 nan 0.000 0.516 95 F N 2.963 123.004 119.950 0.152 0.000 2.551 95 F HA 0.546 5.069 4.527 -0.007 0.000 0.316 95 F C -0.602 175.083 175.800 -0.191 0.000 1.089 95 F CA -1.178 56.715 58.000 -0.177 0.000 0.915 95 F CB 1.581 40.257 39.000 -0.540 0.000 1.186 95 F HN -0.055 nan 8.300 nan 0.000 0.456 96 L N 4.241 125.411 121.223 -0.088 0.000 2.318 96 L HA 0.591 4.927 4.340 -0.007 0.000 0.277 96 L C -1.534 175.282 176.870 -0.090 0.000 1.008 96 L CA -0.433 54.402 54.840 -0.009 0.000 0.846 96 L CB -0.138 41.943 42.059 0.036 0.000 1.220 96 L HN 0.337 nan 8.230 nan 0.000 0.423 97 F N 4.025 124.087 119.950 0.187 0.000 2.375 97 F HA 0.602 5.125 4.527 -0.007 0.000 0.333 97 F C 0.558 176.427 175.800 0.114 0.000 1.104 97 F CA -0.120 57.962 58.000 0.135 0.000 1.149 97 F CB 1.362 40.424 39.000 0.103 0.000 1.190 97 F HN 0.556 nan 8.300 nan 0.000 0.533 98 C N 5.447 124.927 119.300 0.300 0.000 2.811 98 C HA 0.541 4.997 4.460 -0.007 0.000 0.352 98 C C -2.598 172.504 174.990 0.187 0.000 1.098 98 C CA -1.787 57.358 59.018 0.211 0.000 1.295 98 C CB 1.580 29.416 27.740 0.160 0.000 1.758 98 C HN 0.583 nan 8.230 nan 0.000 0.488 99 P HA 0.151 nan 4.420 nan 0.000 0.272 99 P C 0.832 178.217 177.300 0.141 0.000 1.240 99 P CA 0.053 63.230 63.100 0.129 0.000 0.791 99 P CB 0.314 32.078 31.700 0.107 0.000 0.978 100 C N -0.965 118.426 119.300 0.151 0.000 2.539 100 C HA 0.065 4.521 4.460 -0.007 0.000 0.271 100 C C 1.182 176.258 174.990 0.142 0.000 1.412 100 C CA 0.377 59.517 59.018 0.204 0.000 1.729 100 C CB -2.002 25.904 27.740 0.276 0.000 1.739 100 C HN 0.540 nan 8.230 nan 0.000 0.570 101 D N 0.468 120.923 120.400 0.092 0.000 2.402 101 D HA 0.057 4.693 4.640 -0.007 0.000 0.216 101 D C 0.493 176.793 176.300 -0.001 0.000 1.128 101 D CA 0.301 54.326 54.000 0.043 0.000 0.833 101 D CB -0.641 40.191 40.800 0.054 0.000 0.971 101 D HN 0.584 nan 8.370 nan 0.000 0.503 102 T N -1.353 113.199 114.554 -0.002 0.000 3.331 102 T HA 0.343 4.688 4.350 -0.007 0.000 0.381 102 T C -2.014 172.600 174.700 -0.143 0.000 1.656 102 T CA -1.393 60.686 62.100 -0.035 0.000 1.453 102 T CB 1.702 70.605 68.868 0.059 0.000 1.066 102 T HN -0.188 nan 8.240 nan 0.000 0.655 103 P HA 0.022 nan 4.420 nan 0.000 0.241 103 P C -0.070 176.954 177.300 -0.460 0.000 1.191 103 P CA 0.316 63.136 63.100 -0.466 0.000 0.771 103 P CB -0.088 31.112 31.700 -0.834 0.000 0.929 104 Y N 0.586 120.825 120.300 -0.102 0.000 2.607 104 Y HA 0.255 4.800 4.550 -0.007 0.000 0.266 104 Y C 1.488 177.251 175.900 -0.227 0.000 1.178 104 Y CA -1.778 56.244 58.100 -0.130 0.000 1.226 104 Y CB -1.063 37.318 38.460 -0.131 0.000 1.144 104 Y HN -0.082 nan 8.280 nan 0.000 0.528 105 I N 0.844 121.323 120.570 -0.152 0.000 2.815 105 I HA 0.190 4.356 4.170 -0.007 0.000 0.291 105 I C -2.238 173.792 176.117 -0.144 0.000 1.209 105 I CA -1.784 59.335 61.300 -0.301 0.000 1.431 105 I CB 0.271 38.178 38.000 -0.155 0.000 1.351 105 I HN -0.096 nan 8.210 nan 0.000 0.585 106 P HA 0.315 nan 4.420 nan 0.000 0.281 106 P C -2.353 175.003 177.300 0.094 0.000 1.264 106 P CA -1.835 61.296 63.100 0.051 0.000 0.824 106 P CB 0.702 32.562 31.700 0.267 0.000 1.092 107 P HA -0.045 nan 4.420 nan 0.000 0.237 107 P C 0.426 177.796 177.300 0.117 0.000 1.178 107 P CA 1.097 64.248 63.100 0.085 0.000 0.766 107 P CB -0.116 31.618 31.700 0.057 0.000 0.876 108 D N -1.112 119.405 120.400 0.196 0.000 2.463 108 D HA -0.000 4.635 4.640 -0.007 0.000 0.224 108 D C 1.473 177.955 176.300 0.303 0.000 1.174 108 D CA -0.479 53.651 54.000 0.217 0.000 0.829 108 D CB -0.592 40.343 40.800 0.226 0.000 0.993 108 D HN -0.021 nan 8.370 nan 0.000 0.497 109 L N 1.530 122.911 121.223 0.264 0.000 1.970 109 L HA -0.046 4.289 4.340 -0.007 0.000 0.212 109 L C 2.302 179.306 176.870 0.224 0.000 1.071 109 L CA 2.391 57.379 54.840 0.246 0.000 0.751 109 L CB -0.930 41.185 42.059 0.093 0.000 0.889 109 L HN 0.110 nan 8.230 nan 0.000 0.432 110 A N -0.589 122.309 122.820 0.130 0.000 1.902 110 A HA -0.087 4.229 4.320 -0.007 0.000 0.217 110 A C 2.432 180.060 177.584 0.073 0.000 1.181 110 A CA 1.982 54.067 52.037 0.079 0.000 0.623 110 A CB -1.271 17.751 19.000 0.038 0.000 0.818 110 A HN 0.625 nan 8.150 nan 0.000 0.443 111 A N -0.363 122.509 122.820 0.087 0.000 1.902 111 A HA -0.149 4.167 4.320 -0.007 0.000 0.217 111 A C 2.256 179.890 177.584 0.082 0.000 1.181 111 A CA 1.805 53.880 52.037 0.062 0.000 0.623 111 A CB -0.446 18.586 19.000 0.053 0.000 0.818 111 A HN 0.570 nan 8.150 nan 0.000 0.443 112 R N -0.423 120.152 120.500 0.126 0.000 2.073 112 R HA 0.044 4.379 4.340 -0.007 0.000 0.229 112 R C 1.948 178.319 176.300 0.120 0.000 1.120 112 R CA 1.148 57.282 56.100 0.056 0.000 0.967 112 R CB -0.381 29.840 30.300 -0.132 0.000 0.862 112 R HN 0.485 nan 8.270 nan 0.000 0.436 113 L N 1.044 122.406 121.223 0.232 0.000 2.046 113 L HA -0.217 4.119 4.340 -0.007 0.000 0.208 113 L C 2.586 179.472 176.870 0.027 0.000 1.077 113 L CA 1.663 56.594 54.840 0.153 0.000 0.747 113 L CB -0.740 41.405 42.059 0.144 0.000 0.896 113 L HN 0.448 nan 8.230 nan 0.000 0.432 114 N N -0.758 117.931 118.700 -0.017 0.000 2.120 114 N HA -0.278 4.458 4.740 -0.007 0.000 0.188 114 N C 2.052 177.533 175.510 -0.048 0.000 1.024 114 N CA 1.157 54.135 53.050 -0.120 0.000 0.852 114 N CB -0.087 38.303 38.487 -0.161 0.000 1.003 114 N HN 0.449 nan 8.380 nan 0.000 0.424 115 H N 0.212 119.242 119.070 -0.067 0.000 2.423 115 H HA 0.003 4.554 4.556 -0.007 0.000 0.297 115 H C 0.842 176.147 175.328 -0.038 0.000 1.075 115 H CA 1.114 57.130 56.048 -0.054 0.000 1.342 115 H CB 0.431 30.164 29.762 -0.048 0.000 1.395 115 H HN 0.311 nan 8.280 nan 0.000 0.530 116 Q N 0.421 120.275 119.800 0.090 0.000 2.319 116 Q HA 0.034 4.370 4.340 -0.007 0.000 0.202 116 Q C 2.096 178.163 176.000 0.112 0.000 0.896 116 Q CA -0.077 55.778 55.803 0.087 0.000 0.942 116 Q CB 0.232 29.030 28.738 0.101 0.000 1.083 116 Q HN 0.460 nan 8.270 nan 0.000 0.510 117 R N 1.670 122.185 120.500 0.025 0.000 2.115 117 R HA -0.083 4.253 4.340 -0.007 0.000 0.230 117 R C 0.088 176.484 176.300 0.159 0.000 1.111 117 R CA 0.781 56.904 56.100 0.038 0.000 0.976 117 R CB 0.108 30.377 30.300 -0.052 0.000 0.870 117 R HN 0.018 nan 8.270 nan 0.000 0.445 118 K N 0.721 121.159 120.400 0.063 0.000 3.278 118 K HA -0.234 4.082 4.320 -0.007 0.000 0.270 118 K C -0.549 176.096 176.600 0.076 0.000 0.955 118 K CA 0.879 57.190 56.287 0.039 0.000 0.723 118 K CB -1.163 31.340 32.500 0.005 0.000 1.382 118 K HN 0.505 nan 8.250 nan 0.000 0.461 119 D N -3.409 117.040 120.400 0.083 0.000 2.792 119 D HA -0.212 4.423 4.640 -0.007 0.000 0.192 119 D C 0.167 176.555 176.300 0.147 0.000 1.007 119 D CA 1.701 55.764 54.000 0.106 0.000 1.020 119 D CB -0.684 40.156 40.800 0.066 0.000 1.089 119 D HN 0.710 nan 8.370 nan 0.000 0.438 120 A N 0.417 123.345 122.820 0.181 0.000 2.407 120 A HA 0.470 4.785 4.320 -0.007 0.000 0.248 120 A C -1.017 176.702 177.584 0.225 0.000 1.082 120 A CA -0.374 51.773 52.037 0.183 0.000 0.785 120 A CB 0.510 19.630 19.000 0.200 0.000 1.020 120 A HN 0.054 nan 8.150 nan 0.000 0.489 121 P HA 0.099 nan 4.420 nan 0.000 0.240 121 P C -0.331 177.115 177.300 0.244 0.000 1.190 121 P CA 0.667 63.874 63.100 0.178 0.000 0.781 121 P CB 0.035 31.772 31.700 0.061 0.000 0.931 122 V N -0.100 119.949 119.914 0.226 0.000 2.891 122 V HA 0.441 4.556 4.120 -0.007 0.000 0.304 122 V C -0.238 175.945 176.094 0.148 0.000 1.171 122 V CA -1.080 61.382 62.300 0.269 0.000 0.943 122 V CB 2.241 34.235 31.823 0.285 0.000 1.037 122 V HN -0.064 nan 8.190 nan 0.000 0.427 123 V N 0.313 120.309 119.914 0.137 0.000 3.078 123 V HA 0.975 5.090 4.120 -0.007 0.000 0.311 123 V C -1.198 174.984 176.094 0.146 0.000 1.138 123 V CA -0.723 61.501 62.300 -0.126 0.000 1.007 123 V CB 1.868 33.488 31.823 -0.338 0.000 1.045 123 V HN 1.308 nan 8.190 nan 0.000 0.432 124 W N 0.741 122.040 121.300 -0.001 0.000 3.047 124 W HA 0.887 5.543 4.660 -0.007 0.000 0.341 124 W C -1.642 174.889 176.519 0.020 0.000 1.225 124 W CA -1.416 55.946 57.345 0.029 0.000 1.150 124 W CB 0.986 30.474 29.460 0.048 0.000 1.470 124 W HN 0.487 nan 8.180 nan 0.000 0.578 125 V N 3.023 123.019 119.914 0.137 0.000 2.530 125 V HA 0.155 4.271 4.120 -0.007 0.000 0.282 125 V C -0.133 176.027 176.094 0.111 0.000 1.048 125 V CA -0.090 62.129 62.300 -0.135 0.000 0.997 125 V CB 0.342 31.709 31.823 -0.760 0.000 0.987 125 V HN 0.639 nan 8.190 nan 0.000 0.477 126 H N 4.448 123.527 119.070 0.016 0.000 2.489 126 H HA 0.314 4.865 4.556 -0.007 0.000 0.343 126 H C -0.231 175.133 175.328 0.060 0.000 1.086 126 H CA -0.713 55.401 56.048 0.110 0.000 1.198 126 H CB 2.083 31.907 29.762 0.103 0.000 1.490 126 H HN 0.848 nan 8.280 nan 0.000 0.504 127 D N 2.244 122.634 120.400 -0.017 0.000 2.363 127 D HA 0.145 4.781 4.640 -0.007 0.000 0.214 127 D C 1.429 177.864 176.300 0.225 0.000 1.093 127 D CA 0.531 54.590 54.000 0.098 0.000 0.837 127 D CB 0.474 41.340 40.800 0.110 0.000 0.948 127 D HN 0.875 nan 8.370 nan 0.000 0.507 128 G N -0.661 108.361 108.800 0.370 0.000 2.284 128 G HA2 -0.360 3.595 3.960 -0.007 0.000 0.216 128 G HA3 -0.360 3.595 3.960 -0.007 0.000 0.216 128 G C 0.925 176.026 174.900 0.336 0.000 1.009 128 G CA 0.514 45.835 45.100 0.368 0.000 0.625 128 G HN 0.407 nan 8.290 nan 0.000 0.501 129 E N 0.318 120.614 120.200 0.161 0.000 2.306 129 E HA 0.372 4.718 4.350 -0.007 0.000 0.201 129 E C 1.001 177.587 176.600 -0.024 0.000 0.874 129 E CA 1.400 57.862 56.400 0.104 0.000 0.972 129 E CB 0.157 29.905 29.700 0.079 0.000 0.957 129 E HN 1.118 nan 8.360 nan 0.000 0.492 130 R N -0.373 119.951 120.500 -0.293 0.000 2.739 130 R HA 0.502 4.837 4.340 -0.007 0.000 0.271 130 R C -1.127 174.810 176.300 -0.606 0.000 1.010 130 R CA -0.782 55.096 56.100 -0.369 0.000 0.897 130 R CB 0.941 31.107 30.300 -0.224 0.000 1.236 130 R HN -0.010 nan 8.270 nan 0.000 0.466 131 D N 1.450 121.684 120.400 -0.277 0.000 2.372 131 D HA 0.093 4.728 4.640 -0.007 0.000 0.243 131 D C -0.367 175.844 176.300 -0.148 0.000 1.121 131 D CA 0.305 54.325 54.000 0.033 0.000 0.898 131 D CB 0.803 41.738 40.800 0.224 0.000 1.202 131 D HN 0.468 nan 8.370 nan 0.000 0.428 132 H N 1.944 121.044 119.070 0.050 0.000 2.418 132 H HA 0.157 4.709 4.556 -0.007 0.000 0.238 132 H C -1.622 173.713 175.328 0.011 0.000 1.403 132 H CA -1.487 54.559 56.048 -0.005 0.000 1.419 132 H CB 1.403 31.135 29.762 -0.049 0.000 1.463 132 H HN 0.238 nan 8.280 nan 0.000 0.515 133 P HA -0.081 nan 4.420 nan 0.000 0.237 133 P C 1.391 178.638 177.300 -0.087 0.000 1.178 133 P CA 0.795 63.681 63.100 -0.356 0.000 0.766 133 P CB 0.018 31.343 31.700 -0.625 0.000 0.876 134 T N -3.595 110.958 114.554 -0.001 0.000 3.107 134 T HA 0.196 4.541 4.350 -0.007 0.000 0.249 134 T C 0.856 175.647 174.700 0.153 0.000 1.096 134 T CA -0.073 62.051 62.100 0.041 0.000 1.012 134 T CB -0.610 68.262 68.868 0.006 0.000 0.977 134 T HN 0.009 nan 8.240 nan 0.000 0.527 135 I N 2.529 123.210 120.570 0.185 0.000 2.313 135 I HA 0.618 4.783 4.170 -0.007 0.000 0.286 135 I C 0.036 176.290 176.117 0.228 0.000 1.091 135 I CA -0.726 60.687 61.300 0.188 0.000 1.216 135 I CB 0.386 38.447 38.000 0.100 0.000 1.434 135 I HN 0.255 nan 8.210 nan 0.000 0.487 136 A N 6.162 129.163 122.820 0.302 0.000 2.455 136 A HA 0.724 5.040 4.320 -0.007 0.000 0.300 136 A C -1.429 176.377 177.584 0.369 0.000 1.040 136 A CA -0.530 51.724 52.037 0.363 0.000 0.697 136 A CB 1.831 21.067 19.000 0.393 0.000 1.265 136 A HN 0.527 nan 8.150 nan 0.000 0.407 137 L N 2.998 124.411 121.223 0.317 0.000 2.272 137 L HA 0.754 5.090 4.340 -0.007 0.000 0.289 137 L C -1.187 175.977 176.870 0.489 0.000 1.032 137 L CA -0.145 54.893 54.840 0.330 0.000 0.810 137 L CB 1.311 43.481 42.059 0.185 0.000 1.205 137 L HN 0.435 nan 8.230 nan 0.000 0.422 138 V N 5.643 125.901 119.914 0.573 0.000 2.588 138 V HA 0.427 4.542 4.120 -0.007 0.000 0.304 138 V C -0.119 176.154 176.094 0.298 0.000 1.042 138 V CA -0.845 61.747 62.300 0.487 0.000 0.877 138 V CB 1.734 33.883 31.823 0.544 0.000 0.996 138 V HN 0.849 nan 8.190 nan 0.000 0.425 139 N N 2.743 121.330 118.700 -0.188 0.000 2.530 139 N HA 0.175 4.911 4.740 -0.007 0.000 0.277 139 N C 1.176 176.512 175.510 -0.290 0.000 1.168 139 N CA -0.472 52.045 53.050 -0.888 0.000 0.979 139 N CB 1.468 39.286 38.487 -1.116 0.000 1.141 139 N HN 0.651 nan 8.380 nan 0.000 0.459 140 R N 2.985 123.326 120.500 -0.265 0.000 2.178 140 R HA -0.228 4.107 4.340 -0.007 0.000 0.257 140 R C 1.819 178.097 176.300 -0.038 0.000 1.163 140 R CA 2.364 58.439 56.100 -0.041 0.000 0.981 140 R CB -0.646 29.603 30.300 -0.086 0.000 0.878 140 R HN 0.726 nan 8.270 nan 0.000 0.454 141 A N 0.119 122.877 122.820 -0.103 0.000 2.131 141 A HA -0.121 4.194 4.320 -0.007 0.000 0.220 141 A C 1.881 179.467 177.584 0.004 0.000 1.158 141 A CA 1.266 53.275 52.037 -0.048 0.000 0.665 141 A CB -0.440 18.521 19.000 -0.065 0.000 0.795 141 A HN 0.310 nan 8.150 nan 0.000 0.460 142 I N -0.072 120.517 120.570 0.031 0.000 2.676 142 I HA -0.160 4.005 4.170 -0.007 0.000 0.259 142 I C 2.253 178.437 176.117 0.112 0.000 1.194 142 I CA 1.362 62.732 61.300 0.116 0.000 1.473 142 I CB -1.217 36.890 38.000 0.178 0.000 1.096 142 I HN 0.628 nan 8.210 nan 0.000 0.443 143 E N 1.793 122.026 120.200 0.055 0.000 2.049 143 E HA -0.230 4.116 4.350 -0.007 0.000 0.198 143 E C -0.652 175.961 176.600 0.021 0.000 1.007 143 E CA 1.922 58.334 56.400 0.020 0.000 0.809 143 E CB -0.681 29.028 29.700 0.015 0.000 0.749 143 E HN 0.244 nan 8.360 nan 0.000 0.450 144 P HA -0.126 nan 4.420 nan 0.000 0.217 144 P C 1.533 178.867 177.300 0.057 0.000 1.150 144 P CA 0.825 63.945 63.100 0.033 0.000 0.832 144 P CB -0.075 31.643 31.700 0.029 0.000 0.787 145 L N -1.149 120.135 121.223 0.102 0.000 2.056 145 L HA -0.106 4.229 4.340 -0.007 0.000 0.207 145 L C 2.205 179.229 176.870 0.257 0.000 1.078 145 L CA 1.518 56.467 54.840 0.181 0.000 0.749 145 L CB -1.371 40.804 42.059 0.193 0.000 0.901 145 L HN -0.135 nan 8.230 nan 0.000 0.433 146 L N -1.102 120.199 121.223 0.130 0.000 2.046 146 L HA -0.180 4.155 4.340 -0.007 0.000 0.208 146 L C 2.292 179.062 176.870 -0.167 0.000 1.077 146 L CA 1.708 56.390 54.840 -0.263 0.000 0.747 146 L CB -0.850 40.981 42.059 -0.379 0.000 0.896 146 L HN 0.347 nan 8.230 nan 0.000 0.432 147 L N -0.345 120.824 121.223 -0.090 0.000 2.017 147 L HA -0.217 4.118 4.340 -0.007 0.000 0.208 147 L C 2.479 179.294 176.870 -0.091 0.000 1.073 147 L CA 2.085 56.864 54.840 -0.101 0.000 0.745 147 L CB -0.792 41.248 42.059 -0.032 0.000 0.894 147 L HN 0.502 nan 8.230 nan 0.000 0.432 148 E N -1.845 118.353 120.200 -0.004 0.000 2.077 148 E HA -0.304 4.041 4.350 -0.007 0.000 0.193 148 E C 2.218 178.839 176.600 0.034 0.000 0.989 148 E CA 1.400 57.813 56.400 0.021 0.000 0.800 148 E CB -0.383 29.357 29.700 0.067 0.000 0.746 148 E HN 0.620 nan 8.360 nan 0.000 0.452 149 Y N 0.913 121.172 120.300 -0.070 0.000 2.145 149 Y HA -0.174 4.372 4.550 -0.007 0.000 0.286 149 Y C 1.905 177.677 175.900 -0.213 0.000 1.145 149 Y CA 1.641 59.695 58.100 -0.077 0.000 1.148 149 Y CB -0.089 38.382 38.460 0.018 0.000 0.981 149 Y HN 0.036 nan 8.280 nan 0.000 0.507 150 L N -0.379 120.682 121.223 -0.270 0.000 2.109 150 L HA -0.226 4.110 4.340 -0.007 0.000 0.207 150 L C 2.408 178.860 176.870 -0.698 0.000 1.086 150 L CA 1.357 55.811 54.840 -0.643 0.000 0.760 150 L CB -0.619 40.830 42.059 -1.017 0.000 0.910 150 L HN 0.246 nan 8.230 nan 0.000 0.437 151 Q N -0.079 119.437 119.800 -0.472 0.000 2.226 151 Q HA -0.163 4.173 4.340 -0.007 0.000 0.204 151 Q C 2.231 178.169 176.000 -0.103 0.000 0.975 151 Q CA 1.386 57.089 55.803 -0.167 0.000 0.866 151 Q CB -0.199 28.506 28.738 -0.054 0.000 0.915 151 Q HN 0.547 nan 8.270 nan 0.000 0.440 152 A N -0.079 122.651 122.820 -0.149 0.000 2.209 152 A HA 0.174 4.490 4.320 -0.007 0.000 0.212 152 A C 1.540 179.032 177.584 -0.154 0.000 1.158 152 A CA 0.962 52.922 52.037 -0.129 0.000 0.742 152 A CB -0.357 18.564 19.000 -0.132 0.000 0.790 152 A HN 0.484 nan 8.150 nan 0.000 0.472 153 G N -1.141 107.550 108.800 -0.183 0.000 2.157 153 G HA2 -0.179 3.776 3.960 -0.007 0.000 0.239 153 G HA3 -0.179 3.776 3.960 -0.007 0.000 0.239 153 G C -0.133 174.631 174.900 -0.227 0.000 0.982 153 G CA 0.218 45.231 45.100 -0.145 0.000 0.650 153 G HN 0.470 nan 8.290 nan 0.000 0.527 154 E N -0.393 119.554 120.200 -0.421 0.000 2.349 154 E HA 0.566 4.911 4.350 -0.007 0.000 0.262 154 E C 1.442 177.785 176.600 -0.429 0.000 1.088 154 E CA 0.138 56.188 56.400 -0.583 0.000 0.899 154 E CB 0.834 29.733 29.700 -1.335 0.000 1.044 154 E HN 0.704 nan 8.360 nan 0.000 0.420 155 R N 0.033 120.396 120.500 -0.228 0.000 2.612 155 R HA 0.242 4.577 4.340 -0.007 0.000 0.260 155 R C 0.226 176.577 176.300 0.085 0.000 0.943 155 R CA -0.384 55.685 56.100 -0.053 0.000 1.036 155 R CB 0.341 30.610 30.300 -0.052 0.000 1.520 155 R HN 0.090 nan 8.270 nan 0.000 0.563 156 R N 1.549 122.138 120.500 0.148 0.000 2.370 156 R HA 0.134 4.470 4.340 -0.007 0.000 0.309 156 R C 0.904 177.293 176.300 0.148 0.000 1.059 156 R CA -0.193 55.981 56.100 0.125 0.000 0.981 156 R CB 1.532 31.899 30.300 0.112 0.000 0.972 156 R HN -0.057 nan 8.270 nan 0.000 0.437 157 V N 3.799 123.725 119.914 0.020 0.000 2.244 157 V HA -0.272 3.843 4.120 -0.007 0.000 0.244 157 V C 2.297 178.325 176.094 -0.109 0.000 1.042 157 V CA 1.597 63.867 62.300 -0.050 0.000 1.006 157 V CB -0.287 31.469 31.823 -0.111 0.000 0.641 157 V HN 0.760 nan 8.190 nan 0.000 0.446 158 M N -0.373 119.128 119.600 -0.165 0.000 2.108 158 M HA -0.144 4.332 4.480 -0.007 0.000 0.261 158 M C 2.262 178.464 176.300 -0.164 0.000 1.066 158 M CA 1.615 56.762 55.300 -0.254 0.000 1.107 158 M CB -1.096 31.387 32.600 -0.196 0.000 1.356 158 M HN 0.277 nan 8.290 nan 0.000 0.406 159 V N -0.103 119.781 119.914 -0.051 0.000 2.332 159 V HA -0.286 3.830 4.120 -0.007 0.000 0.248 159 V C 2.214 178.247 176.094 -0.102 0.000 1.055 159 V CA 1.856 64.150 62.300 -0.009 0.000 1.038 159 V CB -0.951 30.938 31.823 0.110 0.000 0.651 159 V HN 0.314 nan 8.190 nan 0.000 0.450 160 F N -0.126 119.635 119.950 -0.315 0.000 2.134 160 F HA -0.188 4.335 4.527 -0.007 0.000 0.299 160 F C 2.356 177.951 175.800 -0.342 0.000 1.097 160 F CA 1.693 59.328 58.000 -0.608 0.000 1.264 160 F CB -0.210 38.282 39.000 -0.846 0.000 1.001 160 F HN 0.040 nan 8.300 nan 0.000 0.479 161 M N 0.416 119.833 119.600 -0.305 0.000 2.149 161 M HA -0.166 4.310 4.480 -0.007 0.000 0.261 161 M C 2.197 178.382 176.300 -0.191 0.000 1.064 161 M CA 1.506 56.631 55.300 -0.292 0.000 1.102 161 M CB -1.244 31.040 32.600 -0.526 0.000 1.369 161 M HN 0.183 nan 8.290 nan 0.000 0.408 162 R N -0.571 119.824 120.500 -0.174 0.000 2.066 162 R HA -0.108 4.228 4.340 -0.007 0.000 0.232 162 R C 2.151 178.372 176.300 -0.132 0.000 1.131 162 R CA 0.991 57.059 56.100 -0.052 0.000 0.955 162 R CB -0.802 29.490 30.300 -0.014 0.000 0.851 162 R HN 0.211 nan 8.270 nan 0.000 0.432 163 L N 1.014 122.086 121.223 -0.252 0.000 2.127 163 L HA -0.113 4.222 4.340 -0.007 0.000 0.211 163 L C 2.037 178.704 176.870 -0.339 0.000 1.089 163 L CA 1.831 56.510 54.840 -0.270 0.000 0.757 163 L CB -0.466 41.401 42.059 -0.321 0.000 0.899 163 L HN 0.140 nan 8.230 nan 0.000 0.434 164 A N -1.227 121.269 122.820 -0.540 0.000 2.206 164 A HA 0.374 4.690 4.320 -0.007 0.000 0.211 164 A C 1.651 179.138 177.584 -0.161 0.000 1.158 164 A CA 0.657 52.429 52.037 -0.440 0.000 0.761 164 A CB -0.843 17.765 19.000 -0.652 0.000 0.801 164 A HN 0.875 nan 8.150 nan 0.000 0.473 165 G N -1.749 107.000 108.800 -0.085 0.000 2.142 165 G HA2 0.018 3.974 3.960 -0.007 0.000 0.225 165 G HA3 0.018 3.974 3.960 -0.007 0.000 0.225 165 G C 0.613 175.574 174.900 0.101 0.000 1.015 165 G CA 0.280 45.390 45.100 0.017 0.000 0.716 165 G HN 1.277 nan 8.290 nan 0.000 0.508 166 G N -0.395 108.504 108.800 0.166 0.000 2.580 166 G HA2 0.712 4.667 3.960 -0.007 0.000 0.278 166 G HA3 0.712 4.667 3.960 -0.007 0.000 0.278 166 G C -0.107 174.916 174.900 0.205 0.000 1.212 166 G CA 0.062 45.317 45.100 0.258 0.000 0.939 166 G HN 1.312 nan 8.290 nan 0.000 0.513 167 H N -1.963 116.960 119.070 -0.245 0.000 3.016 167 H HA 0.662 5.214 4.556 -0.007 0.000 0.362 167 H C -0.492 174.032 175.328 -1.339 0.000 1.233 167 H CA -0.634 55.037 56.048 -0.629 0.000 1.124 167 H CB 1.190 30.785 29.762 -0.279 0.000 1.850 167 H HN 0.727 nan 8.280 nan 0.000 0.549 168 A N 1.698 123.809 122.820 -1.182 0.000 2.425 168 A HA 0.461 4.777 4.320 -0.007 0.000 0.249 168 A C -0.142 177.221 177.584 -0.368 0.000 1.084 168 A CA -0.455 50.936 52.037 -1.077 0.000 0.781 168 A CB 0.358 19.125 19.000 -0.388 0.000 1.019 168 A HN 0.405 nan 8.150 nan 0.000 0.490 169 V N 2.788 122.546 119.914 -0.261 0.000 2.459 169 V HA 0.214 4.329 4.120 -0.007 0.000 0.295 169 V C -0.267 175.885 176.094 0.096 0.000 1.029 169 V CA -0.653 61.638 62.300 -0.016 0.000 0.874 169 V CB 1.675 33.535 31.823 0.063 0.000 0.985 169 V HN 0.946 nan 8.190 nan 0.000 0.438 170 D N 3.378 123.782 120.400 0.008 0.000 2.338 170 D HA 0.217 4.852 4.640 -0.007 0.000 0.255 170 D C -0.206 176.075 176.300 -0.032 0.000 1.237 170 D CA 0.087 54.110 54.000 0.038 0.000 0.883 170 D CB 0.554 41.339 40.800 -0.025 0.000 1.087 170 D HN 0.385 nan 8.370 nan 0.000 0.485 171 F N 1.478 121.417 119.950 -0.019 0.000 2.772 171 F HA 0.055 4.578 4.527 -0.007 0.000 0.302 171 F C 2.227 178.113 175.800 0.143 0.000 1.136 171 F CA -0.273 57.718 58.000 -0.015 0.000 1.322 171 F CB 0.094 38.952 39.000 -0.236 0.000 0.967 171 F HN 0.336 nan 8.300 nan 0.000 0.513 172 S N -0.645 115.216 115.700 0.269 0.000 2.440 172 S HA -0.234 4.231 4.470 -0.007 0.000 0.238 172 S C 1.618 176.361 174.600 0.238 0.000 1.010 172 S CA 1.631 59.978 58.200 0.246 0.000 0.972 172 S CB -0.443 62.868 63.200 0.185 0.000 0.774 172 S HN 0.520 nan 8.310 nan 0.000 0.501 173 D N -0.011 120.536 120.400 0.245 0.000 2.349 173 D HA -0.038 4.598 4.640 -0.007 0.000 0.224 173 D C -0.182 176.255 176.300 0.228 0.000 1.029 173 D CA 0.229 54.344 54.000 0.191 0.000 0.879 173 D CB -0.828 40.039 40.800 0.112 0.000 0.906 173 D HN 0.499 nan 8.370 nan 0.000 0.528 174 H N 0.104 119.303 119.070 0.215 0.000 2.746 174 H HA 0.209 4.761 4.556 -0.007 0.000 0.269 174 H C -0.574 174.861 175.328 0.178 0.000 1.248 174 H CA -0.615 55.567 56.048 0.223 0.000 1.258 174 H CB 0.590 30.610 29.762 0.430 0.000 1.441 174 H HN -0.152 nan 8.280 nan 0.000 0.508 175 K N 2.551 123.048 120.400 0.162 0.000 2.402 175 K HA -0.035 4.281 4.320 -0.007 0.000 0.279 175 K C -0.066 176.584 176.600 0.084 0.000 1.082 175 K CA 0.268 56.623 56.287 0.113 0.000 1.080 175 K CB -0.863 31.667 32.500 0.051 0.000 0.899 175 K HN 0.885 nan 8.250 nan 0.000 0.469 176 D N 1.327 121.798 120.400 0.118 0.000 3.046 176 D HA -0.238 4.397 4.640 -0.007 0.000 0.210 176 D C 0.814 177.131 176.300 0.027 0.000 1.124 176 D CA 1.519 55.564 54.000 0.074 0.000 0.986 176 D CB -1.408 39.393 40.800 0.002 0.000 1.118 176 D HN 0.705 nan 8.370 nan 0.000 0.416 177 A N -0.795 122.007 122.820 -0.029 0.000 2.121 177 A HA 0.069 4.384 4.320 -0.007 0.000 0.218 177 A C 1.414 178.652 177.584 -0.577 0.000 1.154 177 A CA 0.818 52.673 52.037 -0.303 0.000 0.679 177 A CB -0.317 18.400 19.000 -0.472 0.000 0.795 177 A HN 0.240 nan 8.150 nan 0.000 0.458 178 F N -0.449 119.509 119.950 0.013 0.000 2.698 178 F HA 0.207 4.729 4.527 -0.008 0.000 0.304 178 F C 0.755 176.563 175.800 0.014 0.000 1.108 178 F CA -0.797 57.128 58.000 -0.124 0.000 1.263 178 F CB 0.013 38.736 39.000 -0.462 0.000 1.013 178 F HN 0.016 nan 8.300 nan 0.000 0.532 179 V N 0.949 120.976 119.914 0.189 0.000 2.763 179 V HA 0.180 4.295 4.120 -0.007 0.000 0.306 179 V C 0.167 176.359 176.094 0.163 0.000 1.059 179 V CA -0.718 61.700 62.300 0.196 0.000 1.138 179 V CB 0.447 32.382 31.823 0.185 0.000 0.940 179 V HN 0.453 nan 8.190 nan 0.000 0.489 180 N N 2.576 121.367 118.700 0.151 0.000 2.362 180 N HA 0.441 5.176 4.740 -0.007 0.000 0.299 180 N C -1.068 174.480 175.510 0.062 0.000 1.170 180 N CA -0.822 52.287 53.050 0.099 0.000 0.825 180 N CB 2.150 40.713 38.487 0.126 0.000 1.299 180 N HN 0.528 nan 8.380 nan 0.000 0.502 181 V N 2.761 122.691 119.914 0.027 0.000 2.339 181 V HA 0.134 4.249 4.120 -0.007 0.000 0.261 181 V C 1.155 177.266 176.094 0.029 0.000 1.058 181 V CA -0.678 61.633 62.300 0.018 0.000 0.897 181 V CB 0.085 31.899 31.823 -0.014 0.000 1.052 181 V HN 0.663 nan 8.190 nan 0.000 0.480 182 N N 2.900 121.620 118.700 0.032 0.000 2.250 182 N HA -0.017 4.718 4.740 -0.007 0.000 0.181 182 N C 0.881 176.406 175.510 0.026 0.000 1.017 182 N CA 1.169 54.236 53.050 0.030 0.000 0.866 182 N CB 0.429 38.933 38.487 0.027 0.000 0.985 182 N HN 0.798 nan 8.380 nan 0.000 0.429 183 T N -3.157 111.412 114.554 0.024 0.000 2.864 183 T HA 0.376 4.721 4.350 -0.007 0.000 0.299 183 T C -2.433 172.279 174.700 0.020 0.000 1.166 183 T CA -1.607 60.506 62.100 0.022 0.000 1.007 183 T CB 2.374 71.254 68.868 0.019 0.000 1.219 183 T HN -0.319 nan 8.240 nan 0.000 0.506 184 P HA -0.106 nan 4.420 nan 0.000 0.216 184 P C 1.471 178.779 177.300 0.014 0.000 1.153 184 P CA 1.073 64.183 63.100 0.016 0.000 0.858 184 P CB 0.143 31.853 31.700 0.016 0.000 0.789 185 E N -0.131 120.078 120.200 0.015 0.000 2.086 185 E HA -0.295 4.051 4.350 -0.007 0.000 0.200 185 E C 2.062 178.671 176.600 0.017 0.000 1.012 185 E CA 1.487 57.895 56.400 0.015 0.000 0.812 185 E CB -0.200 29.509 29.700 0.015 0.000 0.743 185 E HN 0.266 nan 8.360 nan 0.000 0.453 186 E N -0.019 120.193 120.200 0.019 0.000 2.072 186 E HA -0.192 4.153 4.350 -0.007 0.000 0.191 186 E C 2.247 178.859 176.600 0.021 0.000 0.985 186 E CA 0.820 57.234 56.400 0.023 0.000 0.801 186 E CB -0.125 29.590 29.700 0.027 0.000 0.750 186 E HN 0.202 nan 8.360 nan 0.000 0.452 187 L N 0.913 122.145 121.223 0.014 0.000 2.043 187 L HA -0.175 4.161 4.340 -0.007 0.000 0.212 187 L C 2.242 179.119 176.870 0.011 0.000 1.075 187 L CA 2.313 57.157 54.840 0.006 0.000 0.752 187 L CB -0.840 41.219 42.059 -0.001 0.000 0.891 187 L HN 0.185 nan 8.230 nan 0.000 0.432 188 A N -0.327 122.501 122.820 0.012 0.000 1.948 188 A HA -0.258 4.058 4.320 -0.007 0.000 0.220 188 A C 2.356 179.950 177.584 0.017 0.000 1.177 188 A CA 1.974 54.019 52.037 0.013 0.000 0.636 188 A CB -0.631 18.376 19.000 0.012 0.000 0.815 188 A HN 0.565 nan 8.150 nan 0.000 0.449 189 R N -1.658 118.853 120.500 0.020 0.000 2.120 189 R HA -0.153 4.182 4.340 -0.007 0.000 0.234 189 R C 1.852 178.169 176.300 0.028 0.000 1.123 189 R CA 1.510 57.623 56.100 0.022 0.000 0.975 189 R CB -0.555 29.760 30.300 0.024 0.000 0.866 189 R HN 0.785 nan 8.270 nan 0.000 0.446 190 W N 1.319 122.641 121.300 0.038 0.000 3.256 190 W HA 0.189 4.844 4.660 -0.007 0.000 0.269 190 W C 1.173 177.723 176.519 0.052 0.000 1.310 190 W CA -0.887 56.493 57.345 0.059 0.000 1.673 190 W CB -0.576 28.945 29.460 0.102 0.000 1.115 190 W HN 0.122 nan 8.180 nan 0.000 0.686 191 Q N 0.000 119.820 119.800 0.033 0.000 2.315 191 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 191 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 191 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481