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 2r1t_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIAAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3 S N 2.771 118.466 115.700 -0.008 0.000 2.545 3 S HA 0.461 4.931 4.470 0.001 0.000 0.275 3 S C -0.095 174.503 174.600 -0.003 0.000 1.299 3 S CA -0.542 57.656 58.200 -0.004 0.000 1.048 3 S CB 0.864 64.063 63.200 -0.001 0.000 0.938 3 S HN 0.354 nan 8.310 nan 0.000 0.496 4 K N 2.567 122.968 120.400 0.002 0.000 2.258 4 K HA 0.307 4.628 4.320 0.001 0.000 0.264 4 K C 0.106 176.721 176.600 0.025 0.000 1.007 4 K CA -0.005 56.287 56.287 0.008 0.000 0.941 4 K CB 0.456 32.960 32.500 0.007 0.000 0.966 4 K HN 0.567 nan 8.250 nan 0.000 0.480 5 R N 0.113 120.641 120.500 0.047 0.000 2.670 5 R HA 0.622 4.963 4.340 0.001 0.000 0.289 5 R C -0.845 175.576 176.300 0.201 0.000 0.965 5 R CA -0.829 55.340 56.100 0.115 0.000 0.899 5 R CB 2.060 32.403 30.300 0.072 0.000 1.173 5 R HN 0.650 nan 8.270 nan 0.000 0.456 6 A N 2.578 125.516 122.820 0.195 0.000 2.371 6 A HA 0.587 4.907 4.320 0.001 0.000 0.311 6 A C -1.537 176.017 177.584 -0.051 0.000 1.068 6 A CA -0.655 51.435 52.037 0.089 0.000 0.744 6 A CB 1.384 20.391 19.000 0.011 0.000 1.239 6 A HN 0.531 nan 8.150 nan 0.000 0.435 7 L N 3.202 124.253 121.223 -0.288 0.000 2.305 7 L HA 0.677 5.017 4.340 0.001 0.000 0.284 7 L C -1.144 175.573 176.870 -0.256 0.000 1.013 7 L CA -0.244 54.266 54.840 -0.550 0.000 0.819 7 L CB 1.642 43.049 42.059 -1.086 0.000 1.227 7 L HN 0.388 nan 8.230 nan 0.000 0.417 8 V N 6.987 126.797 119.914 -0.175 0.000 2.334 8 V HA 0.404 4.524 4.120 0.001 0.000 0.281 8 V C 0.238 176.281 176.094 -0.084 0.000 1.016 8 V CA -0.450 61.796 62.300 -0.091 0.000 0.832 8 V CB 1.317 33.110 31.823 -0.050 0.000 0.999 8 V HN 0.591 nan 8.190 nan 0.000 0.439 9 I N 6.083 126.614 120.570 -0.065 0.000 2.322 9 I HA 0.249 4.419 4.170 0.001 0.000 0.292 9 I C -0.346 175.755 176.117 -0.027 0.000 1.060 9 I CA -0.309 60.961 61.300 -0.050 0.000 1.309 9 I CB 1.070 39.045 38.000 -0.041 0.000 1.415 9 I HN 0.394 nan 8.210 nan 0.000 0.492 10 L N 8.009 129.216 121.223 -0.026 0.000 2.262 10 L HA 0.726 5.067 4.340 0.001 0.000 0.288 10 L C -0.053 176.809 176.870 -0.013 0.000 1.035 10 L CA 0.045 54.874 54.840 -0.017 0.000 0.820 10 L CB 0.833 42.881 42.059 -0.018 0.000 1.204 10 L HN 0.661 nan 8.230 nan 0.000 0.424 11 A N 4.730 127.545 122.820 -0.009 0.000 2.354 11 A HA 0.548 4.869 4.320 0.001 0.000 0.321 11 A C -0.607 176.973 177.584 -0.008 0.000 1.125 11 A CA -0.883 51.151 52.037 -0.006 0.000 0.799 11 A CB 0.797 19.797 19.000 -0.001 0.000 1.293 11 A HN 0.697 nan 8.150 nan 0.000 0.452 12 K N 0.150 120.546 120.400 -0.007 0.000 2.489 12 K HA 0.320 4.640 4.320 0.001 0.000 0.278 12 K C 1.061 177.655 176.600 -0.011 0.000 1.000 12 K CA 1.426 57.708 56.287 -0.008 0.000 1.012 12 K CB -0.085 32.411 32.500 -0.006 0.000 0.903 12 K HN 1.856 nan 8.250 nan 0.000 0.485 13 G N 1.754 110.545 108.800 -0.014 0.000 2.176 13 G HA2 -0.276 3.685 3.960 0.001 0.000 0.253 13 G HA3 -0.276 3.685 3.960 0.001 0.000 0.253 13 G C 0.120 175.006 174.900 -0.024 0.000 0.979 13 G CA 0.052 45.140 45.100 -0.019 0.000 0.641 13 G HN 0.945 nan 8.290 nan 0.000 0.530 14 A N 0.094 122.901 122.820 -0.022 0.000 2.445 14 A HA 0.534 4.855 4.320 0.001 0.000 0.242 14 A C 0.683 178.248 177.584 -0.031 0.000 1.075 14 A CA 0.138 52.160 52.037 -0.026 0.000 0.777 14 A CB 0.392 19.380 19.000 -0.021 0.000 1.013 14 A HN 0.294 nan 8.150 nan 0.000 0.493 15 E N 1.736 121.912 120.200 -0.040 0.000 2.104 15 E HA -0.007 4.344 4.350 0.001 0.000 0.278 15 E C 1.128 177.706 176.600 -0.036 0.000 1.127 15 E CA -0.084 56.291 56.400 -0.042 0.000 0.897 15 E CB 0.463 30.130 29.700 -0.055 0.000 1.043 15 E HN 0.742 nan 8.360 nan 0.000 0.410 16 E N 4.923 125.106 120.200 -0.029 0.000 2.171 16 E HA -0.244 4.106 4.350 0.001 0.000 0.197 16 E C 1.377 177.958 176.600 -0.032 0.000 0.997 16 E CA 1.220 57.605 56.400 -0.025 0.000 0.810 16 E CB -0.251 29.438 29.700 -0.018 0.000 0.738 16 E HN 0.561 nan 8.360 nan 0.000 0.467 17 M N 0.579 120.157 119.600 -0.036 0.000 2.200 17 M HA -0.067 4.414 4.480 0.001 0.000 0.265 17 M C 1.898 178.154 176.300 -0.074 0.000 1.066 17 M CA 1.473 56.743 55.300 -0.051 0.000 1.127 17 M CB -0.214 32.364 32.600 -0.037 0.000 1.379 17 M HN 0.040 nan 8.290 nan 0.000 0.420 18 E N -0.503 119.660 120.200 -0.062 0.000 2.478 18 E HA -0.068 4.283 4.350 0.001 0.000 0.198 18 E C 1.538 178.122 176.600 -0.027 0.000 1.046 18 E CA 0.866 57.228 56.400 -0.064 0.000 0.870 18 E CB 0.056 29.705 29.700 -0.086 0.000 0.818 18 E HN 0.452 nan 8.360 nan 0.000 0.527 19 T N -0.320 114.216 114.554 -0.030 0.000 2.988 19 T HA -0.013 4.338 4.350 0.001 0.000 0.240 19 T C 2.042 176.728 174.700 -0.024 0.000 1.014 19 T CA 0.275 62.366 62.100 -0.015 0.000 1.155 19 T CB 0.065 68.922 68.868 -0.018 0.000 0.872 19 T HN -0.045 nan 8.240 nan 0.000 0.440 20 V N 1.832 121.723 119.914 -0.039 0.000 2.427 20 V HA -0.061 4.059 4.120 0.001 0.000 0.248 20 V C 2.379 178.428 176.094 -0.075 0.000 1.051 20 V CA 1.311 63.585 62.300 -0.044 0.000 1.048 20 V CB -0.629 31.173 31.823 -0.035 0.000 0.666 20 V HN 0.443 nan 8.190 nan 0.000 0.456 21 I N 0.069 120.555 120.570 -0.140 0.000 2.179 21 I HA -0.156 4.015 4.170 0.001 0.000 0.242 21 I C -0.188 175.828 176.117 -0.169 0.000 1.088 21 I CA 1.740 62.878 61.300 -0.271 0.000 1.357 21 I CB -1.392 36.277 38.000 -0.551 0.000 1.051 21 I HN 0.360 nan 8.210 nan 0.000 0.409 22 P HA -0.087 nan 4.420 nan 0.000 0.216 22 P C 2.005 179.281 177.300 -0.039 0.000 1.153 22 P CA 1.046 64.124 63.100 -0.037 0.000 0.844 22 P CB 0.097 31.826 31.700 0.049 0.000 0.787 23 V N 0.511 120.407 119.914 -0.029 0.000 2.295 23 V HA -0.257 3.863 4.120 0.001 0.000 0.246 23 V C 2.272 178.358 176.094 -0.014 0.000 1.049 23 V CA 2.211 64.499 62.300 -0.021 0.000 1.024 23 V CB -1.120 30.694 31.823 -0.016 0.000 0.648 23 V HN 0.197 nan 8.190 nan 0.000 0.447 24 D N 0.136 120.527 120.400 -0.016 0.000 2.084 24 D HA -0.143 4.497 4.640 0.001 0.000 0.194 24 D C 2.141 178.451 176.300 0.017 0.000 0.990 24 D CA 1.731 55.734 54.000 0.004 0.000 0.826 24 D CB -0.036 40.770 40.800 0.010 0.000 0.971 24 D HN 0.264 nan 8.370 nan 0.000 0.453 25 V N 1.103 121.025 119.914 0.014 0.000 2.332 25 V HA -0.257 3.864 4.120 0.001 0.000 0.248 25 V C 2.750 178.853 176.094 0.014 0.000 1.055 25 V CA 1.546 63.869 62.300 0.038 0.000 1.038 25 V CB -0.444 31.407 31.823 0.047 0.000 0.651 25 V HN 0.278 nan 8.190 nan 0.000 0.450 26 M N -0.969 118.625 119.600 -0.009 0.000 2.175 26 M HA -0.154 4.327 4.480 0.001 0.000 0.264 26 M C 2.429 178.729 176.300 -0.001 0.000 1.063 26 M CA 1.708 56.999 55.300 -0.015 0.000 1.119 26 M CB -0.427 32.155 32.600 -0.030 0.000 1.377 26 M HN 0.196 nan 8.290 nan 0.000 0.415 27 R N -0.267 120.235 120.500 0.004 0.000 2.115 27 R HA -0.058 4.283 4.340 0.001 0.000 0.230 27 R C 2.159 178.467 176.300 0.013 0.000 1.111 27 R CA 1.001 57.107 56.100 0.010 0.000 0.976 27 R CB -0.151 30.155 30.300 0.011 0.000 0.870 27 R HN 0.364 nan 8.270 nan 0.000 0.445 28 R N -0.038 120.473 120.500 0.019 0.000 2.148 28 R HA -0.012 4.329 4.340 0.001 0.000 0.227 28 R C 1.845 178.155 176.300 0.017 0.000 1.103 28 R CA 1.131 57.244 56.100 0.023 0.000 0.983 28 R CB -0.030 30.291 30.300 0.035 0.000 0.874 28 R HN 0.139 nan 8.270 nan 0.000 0.451 29 A N -0.035 122.792 122.820 0.013 0.000 2.238 29 A HA 0.209 4.529 4.320 0.001 0.000 0.208 29 A C 1.366 178.954 177.584 0.005 0.000 1.177 29 A CA 0.729 52.771 52.037 0.007 0.000 0.804 29 A CB -0.061 18.939 19.000 0.001 0.000 0.823 29 A HN 0.424 nan 8.150 nan 0.000 0.482 30 G N -0.897 107.907 108.800 0.007 0.000 2.143 30 G HA2 -0.223 3.738 3.960 0.001 0.000 0.249 30 G HA3 -0.223 3.738 3.960 0.001 0.000 0.249 30 G C 0.098 175.003 174.900 0.007 0.000 0.981 30 G CA 0.261 45.365 45.100 0.007 0.000 0.665 30 G HN 0.462 nan 8.290 nan 0.000 0.528 31 I N 0.761 121.335 120.570 0.007 0.000 2.474 31 I HA 0.228 4.398 4.170 0.001 0.000 0.287 31 I C 0.764 176.892 176.117 0.019 0.000 1.048 31 I CA -0.311 60.995 61.300 0.011 0.000 1.383 31 I CB 0.944 38.947 38.000 0.005 0.000 1.412 31 I HN -0.037 nan 8.210 nan 0.000 0.531 32 K N 5.741 126.159 120.400 0.029 0.000 2.292 32 K HA 0.337 4.657 4.320 0.001 0.000 0.290 32 K C -0.951 175.685 176.600 0.061 0.000 1.083 32 K CA -0.318 55.993 56.287 0.039 0.000 0.918 32 K CB 0.706 33.229 32.500 0.039 0.000 1.089 32 K HN 0.316 nan 8.250 nan 0.000 0.473 33 V N 2.986 122.926 119.914 0.043 0.000 2.427 33 V HA 0.183 4.303 4.120 0.001 0.000 0.286 33 V C 0.144 176.259 176.094 0.035 0.000 1.034 33 V CA -0.594 61.727 62.300 0.035 0.000 0.893 33 V CB 1.669 33.497 31.823 0.008 0.000 0.982 33 V HN 0.666 nan 8.190 nan 0.000 0.452 34 T N 4.364 118.933 114.554 0.025 0.000 2.788 34 T HA 0.389 4.740 4.350 0.001 0.000 0.296 34 T C -0.248 174.423 174.700 -0.048 0.000 1.009 34 T CA -0.289 61.818 62.100 0.012 0.000 0.949 34 T CB 1.273 70.180 68.868 0.064 0.000 0.946 34 T HN 0.344 nan 8.240 nan 0.000 0.453 35 V N 3.648 123.546 119.914 -0.027 0.000 2.353 35 V HA 0.580 4.701 4.120 0.001 0.000 0.264 35 V C 0.470 176.543 176.094 -0.035 0.000 1.049 35 V CA -0.674 61.605 62.300 -0.036 0.000 0.896 35 V CB 0.372 32.183 31.823 -0.020 0.000 1.025 35 V HN 1.018 nan 8.190 nan 0.000 0.475 36 A N 4.299 127.086 122.820 -0.054 0.000 2.288 36 A HA 0.756 5.077 4.320 0.001 0.000 0.320 36 A C 0.576 178.141 177.584 -0.032 0.000 1.217 36 A CA -0.210 51.801 52.037 -0.043 0.000 0.840 36 A CB 0.975 19.936 19.000 -0.066 0.000 1.179 36 A HN 0.916 nan 8.150 nan 0.000 0.504 37 G N 1.266 110.054 108.800 -0.019 0.000 2.364 37 G HA2 0.400 4.360 3.960 0.001 0.000 0.267 37 G HA3 0.400 4.360 3.960 0.001 0.000 0.267 37 G C 0.708 175.600 174.900 -0.012 0.000 1.233 37 G CA -0.301 44.791 45.100 -0.014 0.000 0.885 37 G HN 0.864 nan 8.290 nan 0.000 0.490 38 L N 3.494 124.710 121.223 -0.011 0.000 2.012 38 L HA -0.067 4.273 4.340 0.001 0.000 0.210 38 L C 2.720 179.588 176.870 -0.003 0.000 1.073 38 L CA 2.795 57.631 54.840 -0.007 0.000 0.748 38 L CB -0.253 41.805 42.059 -0.002 0.000 0.891 38 L HN 0.536 nan 8.230 nan 0.000 0.431 39 A N -1.802 121.016 122.820 -0.002 0.000 2.169 39 A HA 0.526 4.847 4.320 0.001 0.000 0.212 39 A C 1.178 178.761 177.584 -0.001 0.000 1.153 39 A CA 0.773 52.810 52.037 -0.001 0.000 0.756 39 A CB -0.595 18.404 19.000 -0.000 0.000 0.813 39 A HN 0.678 nan 8.150 nan 0.000 0.471 40 G N -1.118 107.680 108.800 -0.002 0.000 2.334 40 G HA2 0.072 4.033 3.960 0.001 0.000 0.249 40 G HA3 0.072 4.033 3.960 0.001 0.000 0.249 40 G C 0.018 174.917 174.900 -0.001 0.000 1.327 40 G CA -0.077 45.022 45.100 -0.001 0.000 0.979 40 G HN 0.003 nan 8.290 nan 0.000 0.471 41 K N 0.265 120.665 120.400 0.000 0.000 2.379 41 K HA 0.165 4.486 4.320 0.001 0.000 0.194 41 K C -0.131 176.469 176.600 -0.000 0.000 1.031 41 K CA 0.090 56.377 56.287 0.001 0.000 1.037 41 K CB 0.078 32.579 32.500 0.002 0.000 0.824 41 K HN 0.383 nan 8.250 nan 0.000 0.516 42 D N 2.599 122.999 120.400 -0.001 0.000 2.378 42 D HA 0.024 4.664 4.640 0.001 0.000 0.238 42 D C -2.216 174.083 176.300 -0.002 0.000 1.180 42 D CA -1.429 52.571 54.000 -0.001 0.000 0.895 42 D CB 0.182 40.982 40.800 -0.001 0.000 1.192 42 D HN 0.028 nan 8.370 nan 0.000 0.438 43 P HA 0.010 nan 4.420 nan 0.000 0.269 43 P C -0.663 176.635 177.300 -0.004 0.000 1.209 43 P CA -0.203 62.895 63.100 -0.003 0.000 0.776 43 P CB 0.625 32.324 31.700 -0.002 0.000 0.876 44 V N 3.654 123.565 119.914 -0.005 0.000 2.435 44 V HA 0.221 4.342 4.120 0.001 0.000 0.290 44 V C 0.630 176.720 176.094 -0.007 0.000 1.030 44 V CA -0.471 61.825 62.300 -0.006 0.000 0.881 44 V CB 1.170 32.988 31.823 -0.008 0.000 0.983 44 V HN 0.553 nan 8.190 nan 0.000 0.445 45 Q N 3.470 123.266 119.800 -0.007 0.000 2.361 45 Q HA 0.269 4.609 4.340 0.001 0.000 0.250 45 Q C -0.387 175.607 176.000 -0.010 0.000 1.023 45 Q CA -0.449 55.349 55.803 -0.008 0.000 0.915 45 Q CB 0.685 29.419 28.738 -0.007 0.000 1.238 45 Q HN 0.896 nan 8.270 nan 0.000 0.451 46 C N 1.534 120.827 119.300 -0.011 0.000 2.633 46 C HA 0.048 4.509 4.460 0.001 0.000 0.345 46 C C 2.320 177.300 174.990 -0.017 0.000 1.384 46 C CA 0.127 59.136 59.018 -0.015 0.000 2.418 46 C CB 0.680 28.410 27.740 -0.016 0.000 2.425 46 C HN 1.073 nan 8.230 nan 0.000 0.705 47 S N 0.679 116.366 115.700 -0.022 0.000 2.387 47 S HA -0.182 4.288 4.470 0.001 0.000 0.230 47 S C 1.139 175.726 174.600 -0.021 0.000 1.035 47 S CA 1.470 59.655 58.200 -0.025 0.000 1.014 47 S CB -0.273 62.907 63.200 -0.034 0.000 0.836 47 S HN 0.739 nan 8.310 nan 0.000 0.466 48 R N 1.034 121.523 120.500 -0.018 0.000 2.831 48 R HA 0.331 4.672 4.340 0.001 0.000 0.337 48 R C -0.407 175.887 176.300 -0.010 0.000 1.200 48 R CA 0.145 56.237 56.100 -0.014 0.000 1.088 48 R CB -0.566 29.727 30.300 -0.012 0.000 1.397 48 R HN 0.215 nan 8.270 nan 0.000 0.581 49 D N -1.623 118.771 120.400 -0.010 0.000 3.059 49 D HA -0.166 4.475 4.640 0.001 0.000 0.213 49 D C -0.534 175.762 176.300 -0.006 0.000 1.144 49 D CA 0.921 54.916 54.000 -0.008 0.000 0.975 49 D CB -1.119 39.678 40.800 -0.006 0.000 1.125 49 D HN 0.077 nan 8.370 nan 0.000 0.412 50 V N 1.002 120.911 119.914 -0.007 0.000 2.521 50 V HA 0.163 4.283 4.120 0.001 0.000 0.286 50 V C 0.903 176.994 176.094 -0.006 0.000 1.034 50 V CA -0.317 61.979 62.300 -0.005 0.000 1.045 50 V CB 1.719 33.538 31.823 -0.006 0.000 0.974 50 V HN -0.063 nan 8.190 nan 0.000 0.480 51 V N 7.423 127.335 119.914 -0.004 0.000 2.350 51 V HA 0.443 4.563 4.120 0.001 0.000 0.276 51 V C 0.032 176.124 176.094 -0.004 0.000 1.028 51 V CA -0.252 62.045 62.300 -0.004 0.000 0.860 51 V CB 1.198 33.019 31.823 -0.003 0.000 0.990 51 V HN 0.618 nan 8.190 nan 0.000 0.453 52 I N 4.239 124.806 120.570 -0.005 0.000 2.404 52 I HA 0.361 4.532 4.170 0.001 0.000 0.293 52 I C -0.162 175.952 176.117 -0.005 0.000 0.992 52 I CA -0.313 60.984 61.300 -0.005 0.000 1.149 52 I CB 1.789 39.785 38.000 -0.007 0.000 1.315 52 I HN 0.585 nan 8.210 nan 0.000 0.446 53 C N 9.153 128.451 119.300 -0.003 0.000 2.285 53 C HA 0.497 4.957 4.460 0.001 0.000 0.335 53 C C -1.712 173.276 174.990 -0.003 0.000 1.267 53 C CA -1.489 57.528 59.018 -0.002 0.000 1.762 53 C CB 0.105 27.845 27.740 -0.000 0.000 2.365 53 C HN 0.547 nan 8.230 nan 0.000 0.527 54 P HA 0.196 nan 4.420 nan 0.000 0.272 54 P C 0.058 177.357 177.300 -0.001 0.000 1.230 54 P CA 0.219 63.316 63.100 -0.006 0.000 0.788 54 P CB 0.867 32.562 31.700 -0.008 0.000 0.949 55 D N -0.211 120.188 120.400 -0.001 0.000 2.269 55 D HA 0.158 4.798 4.640 0.001 0.000 0.208 55 D C 0.816 177.121 176.300 0.009 0.000 0.963 55 D CA 1.112 55.115 54.000 0.006 0.000 0.864 55 D CB 0.248 41.054 40.800 0.010 0.000 0.936 55 D HN 0.552 nan 8.370 nan 0.000 0.505 56 A N -0.170 122.654 122.820 0.006 0.000 2.544 56 A HA 0.464 4.784 4.320 0.001 0.000 0.291 56 A C -0.643 176.942 177.584 0.003 0.000 1.055 56 A CA -0.535 51.507 52.037 0.009 0.000 0.651 56 A CB 0.651 19.663 19.000 0.020 0.000 1.296 56 A HN 0.014 nan 8.150 nan 0.000 0.431 57 S N -0.223 115.480 115.700 0.005 0.000 2.603 57 S HA 0.415 4.885 4.470 0.001 0.000 0.268 57 S C 0.973 175.573 174.600 0.000 0.000 1.317 57 S CA 0.099 58.300 58.200 0.001 0.000 1.012 57 S CB 0.924 64.127 63.200 0.004 0.000 0.926 57 S HN 1.763 nan 8.310 nan 0.000 0.539 58 L N 1.235 122.454 121.223 -0.007 0.000 2.093 58 L HA 0.001 4.342 4.340 0.001 0.000 0.208 58 L C 2.523 179.395 176.870 0.003 0.000 1.085 58 L CA 2.107 56.940 54.840 -0.012 0.000 0.755 58 L CB -1.090 40.957 42.059 -0.020 0.000 0.904 58 L HN 1.028 nan 8.230 nan 0.000 0.435 59 E N -0.867 119.336 120.200 0.004 0.000 2.118 59 E HA -0.262 4.088 4.350 0.001 0.000 0.195 59 E C 1.439 178.050 176.600 0.018 0.000 0.992 59 E CA 1.677 58.082 56.400 0.009 0.000 0.804 59 E CB 0.033 29.737 29.700 0.005 0.000 0.741 59 E HN 0.572 nan 8.360 nan 0.000 0.458 60 D N -0.282 120.131 120.400 0.021 0.000 2.149 60 D HA -0.011 4.629 4.640 0.001 0.000 0.206 60 D C 1.823 178.154 176.300 0.052 0.000 0.967 60 D CA 1.272 55.290 54.000 0.029 0.000 0.848 60 D CB -0.386 40.428 40.800 0.024 0.000 0.998 60 D HN 0.266 nan 8.370 nan 0.000 0.474 61 A N 1.083 123.940 122.820 0.061 0.000 1.978 61 A HA -0.220 4.101 4.320 0.001 0.000 0.220 61 A C 2.031 179.724 177.584 0.182 0.000 1.170 61 A CA 1.781 53.891 52.037 0.121 0.000 0.636 61 A CB -0.563 18.471 19.000 0.057 0.000 0.810 61 A HN 0.194 nan 8.150 nan 0.000 0.448 62 K N -0.130 120.333 120.400 0.104 0.000 2.280 62 K HA -0.129 4.191 4.320 0.001 0.000 0.202 62 K C 1.843 178.501 176.600 0.097 0.000 1.047 62 K CA 1.719 58.070 56.287 0.108 0.000 0.942 62 K CB -0.127 32.401 32.500 0.045 0.000 0.739 62 K HN 0.435 nan 8.250 nan 0.000 0.457 63 K N 0.013 120.455 120.400 0.070 0.000 2.404 63 K HA 0.010 4.331 4.320 0.001 0.000 0.194 63 K C 0.282 176.895 176.600 0.023 0.000 1.023 63 K CA 0.322 56.631 56.287 0.037 0.000 1.094 63 K CB 0.553 33.067 32.500 0.023 0.000 0.841 63 K HN 0.063 nan 8.250 nan 0.000 0.523 64 E N 0.274 120.502 120.200 0.047 0.000 2.501 64 E HA 0.097 4.448 4.350 0.001 0.000 0.200 64 E C 0.534 177.018 176.600 -0.194 0.000 1.016 64 E CA -0.102 56.284 56.400 -0.022 0.000 0.921 64 E CB 0.848 30.569 29.700 0.035 0.000 1.034 64 E HN 0.348 nan 8.360 nan 0.000 0.468 65 G N 2.858 111.569 108.800 -0.149 0.000 2.611 65 G HA2 0.260 4.220 3.960 0.001 0.000 0.273 65 G HA3 0.260 4.220 3.960 0.001 0.000 0.273 65 G C -1.862 172.867 174.900 -0.285 0.000 1.305 65 G CA -0.592 44.294 45.100 -0.356 0.000 1.010 65 G HN 0.025 nan 8.290 nan 0.000 0.509 66 P HA 0.398 nan 4.420 nan 0.000 0.281 66 P C -1.626 175.460 177.300 -0.357 0.000 1.264 66 P CA -0.420 62.566 63.100 -0.191 0.000 0.824 66 P CB 1.092 32.751 31.700 -0.068 0.000 1.092 67 Y N -0.830 119.464 120.300 -0.010 0.000 2.487 67 Y HA 0.192 4.743 4.550 0.001 0.000 0.337 67 Y C 1.305 177.198 175.900 -0.012 0.000 1.076 67 Y CA -0.206 57.888 58.100 -0.011 0.000 1.115 67 Y CB 1.108 39.562 38.460 -0.010 0.000 1.235 67 Y HN 0.301 nan 8.280 nan 0.000 0.468 68 D N 0.359 120.837 120.400 0.131 0.000 2.312 68 D HA 0.050 4.691 4.640 0.001 0.000 0.211 68 D C -0.620 175.716 176.300 0.061 0.000 0.964 68 D CA 0.980 55.020 54.000 0.066 0.000 0.877 68 D CB 0.565 41.387 40.800 0.036 0.000 0.924 68 D HN 0.136 nan 8.370 nan 0.000 0.515 69 V N 0.018 119.983 119.914 0.085 0.000 3.000 69 V HA 0.308 4.428 4.120 0.001 0.000 0.300 69 V C -1.741 174.365 176.094 0.019 0.000 1.251 69 V CA -0.842 61.478 62.300 0.035 0.000 0.972 69 V CB 2.216 34.032 31.823 -0.012 0.000 1.065 69 V HN -0.274 nan 8.190 nan 0.000 0.431 70 V N 6.505 126.420 119.914 0.001 0.000 2.417 70 V HA 0.598 4.718 4.120 0.001 0.000 0.291 70 V C -0.324 175.763 176.094 -0.012 0.000 1.024 70 V CA -0.532 61.744 62.300 -0.039 0.000 0.861 70 V CB 1.825 33.635 31.823 -0.022 0.000 0.985 70 V HN 0.677 nan 8.190 nan 0.000 0.436 71 V N 6.527 126.428 119.914 -0.022 0.000 2.417 71 V HA 0.483 4.604 4.120 0.001 0.000 0.291 71 V C -0.244 175.883 176.094 0.055 0.000 1.024 71 V CA -0.517 61.809 62.300 0.043 0.000 0.861 71 V CB 1.682 33.525 31.823 0.033 0.000 0.985 71 V HN 0.638 nan 8.190 nan 0.000 0.436 72 L N 7.222 128.505 121.223 0.099 0.000 2.295 72 L HA 0.468 4.809 4.340 0.001 0.000 0.281 72 L C -2.506 174.390 176.870 0.043 0.000 1.018 72 L CA -1.628 53.246 54.840 0.057 0.000 0.841 72 L CB 1.680 43.770 42.059 0.051 0.000 1.218 72 L HN 0.403 nan 8.230 nan 0.000 0.424 73 P HA 0.162 nan 4.420 nan 0.000 0.274 73 P C 0.195 177.466 177.300 -0.047 0.000 1.256 73 P CA -0.189 62.903 63.100 -0.014 0.000 0.795 73 P CB 0.876 32.571 31.700 -0.009 0.000 1.038 74 G N -0.894 107.859 108.800 -0.078 0.000 2.630 74 G HA2 0.558 4.518 3.960 0.001 0.000 0.223 74 G HA3 0.558 4.518 3.960 0.001 0.000 0.223 74 G C -0.206 174.657 174.900 -0.062 0.000 1.434 74 G CA -0.534 44.520 45.100 -0.077 0.000 1.057 74 G HN 0.822 nan 8.290 nan 0.000 0.570 75 G N -1.369 107.388 108.800 -0.072 0.000 3.434 75 G HA2 -0.182 3.779 3.960 0.001 0.000 0.686 75 G HA3 -0.182 3.779 3.960 0.001 0.000 0.686 75 G C 0.442 175.306 174.900 -0.061 0.000 1.099 75 G CA 0.324 45.383 45.100 -0.069 0.000 0.931 75 G HN 0.707 nan 8.290 nan 0.000 0.520 76 N N 0.511 119.168 118.700 -0.072 0.000 2.011 76 N HA -0.203 4.538 4.740 0.001 0.000 0.199 76 N C 2.469 177.956 175.510 -0.038 0.000 1.047 76 N CA 1.836 54.851 53.050 -0.057 0.000 0.863 76 N CB -0.080 38.369 38.487 -0.063 0.000 1.056 76 N HN 0.579 nan 8.380 nan 0.000 0.427 77 L N 0.258 121.460 121.223 -0.035 0.000 2.093 77 L HA -0.078 4.263 4.340 0.001 0.000 0.208 77 L C 2.633 179.492 176.870 -0.019 0.000 1.085 77 L CA 1.016 55.842 54.840 -0.024 0.000 0.755 77 L CB -0.786 41.260 42.059 -0.022 0.000 0.904 77 L HN 0.323 nan 8.230 nan 0.000 0.435 78 G N -0.242 108.544 108.800 -0.023 0.000 2.421 78 G HA2 -0.245 3.716 3.960 0.001 0.000 0.216 78 G HA3 -0.245 3.716 3.960 0.001 0.000 0.216 78 G C 1.787 176.681 174.900 -0.011 0.000 1.171 78 G CA 0.791 45.880 45.100 -0.017 0.000 0.775 78 G HN 0.453 nan 8.290 nan 0.000 0.543 79 A N 0.139 122.949 122.820 -0.018 0.000 1.933 79 A HA -0.094 4.226 4.320 0.001 0.000 0.218 79 A C 2.312 179.891 177.584 -0.008 0.000 1.175 79 A CA 2.283 54.313 52.037 -0.012 0.000 0.628 79 A CB -0.446 18.541 19.000 -0.022 0.000 0.814 79 A HN 0.414 nan 8.150 nan 0.000 0.444 80 Q N 0.597 120.390 119.800 -0.012 0.000 2.084 80 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 80 Q C 1.805 177.806 176.000 0.001 0.000 0.978 80 Q CA 2.100 57.897 55.803 -0.010 0.000 0.844 80 Q CB -0.384 28.347 28.738 -0.011 0.000 0.898 80 Q HN 0.669 nan 8.270 nan 0.000 0.426 81 N N -0.346 118.358 118.700 0.006 0.000 2.120 81 N HA -0.109 4.631 4.740 0.001 0.000 0.188 81 N C 1.719 177.252 175.510 0.037 0.000 1.024 81 N CA 1.303 54.362 53.050 0.016 0.000 0.852 81 N CB -0.196 38.296 38.487 0.009 0.000 1.003 81 N HN 0.314 nan 8.380 nan 0.000 0.424 82 L N 0.563 121.811 121.223 0.041 0.000 2.056 82 L HA -0.081 4.259 4.340 0.001 0.000 0.207 82 L C 2.229 179.194 176.870 0.158 0.000 1.078 82 L CA 0.812 55.703 54.840 0.084 0.000 0.749 82 L CB -0.396 41.703 42.059 0.066 0.000 0.901 82 L HN 0.052 nan 8.230 nan 0.000 0.433 83 S N -0.347 115.381 115.700 0.046 0.000 2.419 83 S HA -0.157 4.314 4.470 0.001 0.000 0.233 83 S C 1.594 176.165 174.600 -0.049 0.000 1.016 83 S CA 1.160 59.300 58.200 -0.101 0.000 0.974 83 S CB -0.178 62.955 63.200 -0.112 0.000 0.786 83 S HN 0.493 nan 8.310 nan 0.000 0.492 84 E N 0.812 121.039 120.200 0.046 0.000 2.479 84 E HA 0.137 4.488 4.350 0.001 0.000 0.193 84 E C 0.281 176.948 176.600 0.112 0.000 1.049 84 E CA -0.172 56.267 56.400 0.065 0.000 0.870 84 E CB 0.327 30.047 29.700 0.033 0.000 0.944 84 E HN 0.161 nan 8.360 nan 0.000 0.492 85 S N 0.372 116.166 115.700 0.155 0.000 2.465 85 S HA 0.347 4.818 4.470 0.001 0.000 0.279 85 S C 0.991 175.633 174.600 0.070 0.000 1.201 85 S CA -0.180 58.080 58.200 0.099 0.000 1.053 85 S CB 1.195 64.434 63.200 0.065 0.000 0.953 85 S HN 0.252 nan 8.310 nan 0.000 0.488 86 A N 5.385 128.222 122.820 0.029 0.000 1.969 86 A HA 0.179 4.499 4.320 0.001 0.000 0.218 86 A C 2.319 179.857 177.584 -0.076 0.000 1.169 86 A CA 1.504 53.532 52.037 -0.017 0.000 0.635 86 A CB -1.144 17.856 19.000 0.000 0.000 0.810 86 A HN 1.147 nan 8.150 nan 0.000 0.445 87 A N -0.403 122.386 122.820 -0.052 0.000 1.902 87 A HA -0.023 4.298 4.320 0.001 0.000 0.217 87 A C 2.197 179.721 177.584 -0.100 0.000 1.181 87 A CA 1.831 53.834 52.037 -0.058 0.000 0.623 87 A CB -0.894 18.088 19.000 -0.030 0.000 0.818 87 A HN 0.388 nan 8.150 nan 0.000 0.443 88 V N 0.295 120.135 119.914 -0.122 0.000 2.427 88 V HA -0.253 3.868 4.120 0.001 0.000 0.248 88 V C 2.509 178.371 176.094 -0.386 0.000 1.051 88 V CA 2.277 64.476 62.300 -0.169 0.000 1.048 88 V CB -0.667 31.119 31.823 -0.062 0.000 0.666 88 V HN 0.683 nan 8.190 nan 0.000 0.456 89 K N 0.235 120.217 120.400 -0.697 0.000 2.032 89 K HA -0.278 4.043 4.320 0.001 0.000 0.209 89 K C 2.243 178.657 176.600 -0.310 0.000 1.048 89 K CA 2.168 57.956 56.287 -0.832 0.000 0.927 89 K CB -0.141 32.018 32.500 -0.569 0.000 0.712 89 K HN 0.578 nan 8.250 nan 0.000 0.441 90 E N 0.456 120.539 120.200 -0.196 0.000 2.072 90 E HA -0.166 4.184 4.350 0.001 0.000 0.191 90 E C 2.056 178.609 176.600 -0.078 0.000 0.985 90 E CA 1.120 57.458 56.400 -0.103 0.000 0.801 90 E CB -0.039 29.619 29.700 -0.069 0.000 0.750 90 E HN 0.358 nan 8.360 nan 0.000 0.452 91 I N 0.905 121.426 120.570 -0.082 0.000 2.179 91 I HA -0.312 3.858 4.170 0.001 0.000 0.242 91 I C 2.384 178.481 176.117 -0.034 0.000 1.088 91 I CA 0.994 62.269 61.300 -0.041 0.000 1.357 91 I CB -0.229 37.745 38.000 -0.043 0.000 1.051 91 I HN 0.212 nan 8.210 nan 0.000 0.409 92 L N 0.283 121.470 121.223 -0.060 0.000 2.056 92 L HA -0.188 4.153 4.340 0.001 0.000 0.207 92 L C 2.578 179.436 176.870 -0.020 0.000 1.078 92 L CA 1.392 56.217 54.840 -0.025 0.000 0.749 92 L CB -0.609 41.443 42.059 -0.012 0.000 0.901 92 L HN 0.174 nan 8.230 nan 0.000 0.433 93 K N -0.028 120.346 120.400 -0.045 0.000 2.063 93 K HA -0.246 4.075 4.320 0.001 0.000 0.208 93 K C 2.071 178.658 176.600 -0.022 0.000 1.048 93 K CA 1.645 57.910 56.287 -0.037 0.000 0.928 93 K CB -0.085 32.384 32.500 -0.051 0.000 0.713 93 K HN 0.120 nan 8.250 nan 0.000 0.442 94 E N 1.393 121.582 120.200 -0.018 0.000 2.072 94 E HA -0.239 4.111 4.350 0.001 0.000 0.191 94 E C 2.017 178.621 176.600 0.007 0.000 0.985 94 E CA 1.505 57.901 56.400 -0.005 0.000 0.801 94 E CB -0.089 29.611 29.700 0.000 0.000 0.750 94 E HN 0.148 nan 8.360 nan 0.000 0.452 95 Q N 0.760 120.569 119.800 0.015 0.000 2.084 95 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 95 Q C 2.091 178.103 176.000 0.021 0.000 0.978 95 Q CA 2.250 58.069 55.803 0.027 0.000 0.844 95 Q CB -0.308 28.451 28.738 0.035 0.000 0.898 95 Q HN 0.513 nan 8.270 nan 0.000 0.426 96 E N -0.494 119.715 120.200 0.015 0.000 2.077 96 E HA -0.207 4.144 4.350 0.001 0.000 0.193 96 E C 1.612 178.217 176.600 0.008 0.000 0.989 96 E CA 1.285 57.694 56.400 0.015 0.000 0.800 96 E CB -0.177 29.529 29.700 0.009 0.000 0.746 96 E HN 0.564 nan 8.360 nan 0.000 0.452 97 N N -0.202 118.499 118.700 0.001 0.000 2.166 97 N HA -0.120 4.620 4.740 0.001 0.000 0.186 97 N C 1.580 177.091 175.510 0.002 0.000 1.019 97 N CA 0.792 53.840 53.050 -0.002 0.000 0.856 97 N CB 0.017 38.499 38.487 -0.007 0.000 0.993 97 N HN 0.073 nan 8.380 nan 0.000 0.426 98 R N 0.792 121.295 120.500 0.005 0.000 2.313 98 R HA 0.094 4.434 4.340 0.001 0.000 0.199 98 R C -0.157 176.149 176.300 0.009 0.000 0.958 98 R CA 0.165 56.269 56.100 0.006 0.000 1.047 98 R CB 0.302 30.607 30.300 0.007 0.000 0.955 98 R HN -0.036 nan 8.270 nan 0.000 0.481 99 K N -0.537 119.870 120.400 0.012 0.000 3.167 99 K HA -0.124 4.196 4.320 0.001 0.000 0.272 99 K C -0.176 176.435 176.600 0.018 0.000 1.137 99 K CA 0.878 57.174 56.287 0.015 0.000 0.800 99 K CB -1.792 30.715 32.500 0.012 0.000 1.253 99 K HN 0.480 nan 8.250 nan 0.000 0.497 100 G N -0.017 108.797 108.800 0.022 0.000 2.412 100 G HA2 0.541 4.502 3.960 0.001 0.000 0.318 100 G HA3 0.541 4.502 3.960 0.001 0.000 0.318 100 G C -0.645 174.272 174.900 0.028 0.000 1.146 100 G CA -0.883 44.233 45.100 0.027 0.000 0.882 100 G HN 0.181 nan 8.290 nan 0.000 0.501 101 L N 0.900 122.137 121.223 0.024 0.000 2.456 101 L HA 0.466 4.806 4.340 0.001 0.000 0.272 101 L C -0.167 176.718 176.870 0.026 0.000 1.189 101 L CA 0.174 55.025 54.840 0.020 0.000 0.846 101 L CB 0.338 42.399 42.059 0.002 0.000 1.111 101 L HN 0.341 nan 8.230 nan 0.000 0.475 102 I N 4.956 125.547 120.570 0.035 0.000 2.466 102 I HA 0.593 4.764 4.170 0.001 0.000 0.289 102 I C -0.550 175.606 176.117 0.066 0.000 1.026 102 I CA -0.625 60.703 61.300 0.047 0.000 1.078 102 I CB 1.757 39.793 38.000 0.059 0.000 1.249 102 I HN 0.768 nan 8.210 nan 0.000 0.429 103 A N 5.258 128.129 122.820 0.086 0.000 2.343 103 A HA 0.935 5.255 4.320 0.001 0.000 0.308 103 A C -0.853 176.934 177.584 0.339 0.000 1.092 103 A CA -0.463 51.688 52.037 0.190 0.000 0.751 103 A CB 1.481 20.476 19.000 -0.008 0.000 1.203 103 A HN 0.787 nan 8.150 nan 0.000 0.452 104 A N 2.320 125.335 122.820 0.326 0.000 2.449 104 A HA 0.798 5.118 4.320 0.001 0.000 0.302 104 A C -0.953 176.513 177.584 -0.198 0.000 1.048 104 A CA -0.378 51.724 52.037 0.108 0.000 0.708 104 A CB 0.990 20.011 19.000 0.034 0.000 1.274 104 A HN 1.379 nan 8.150 nan 0.000 0.410 105 I N 1.474 121.794 120.570 -0.416 0.000 2.646 105 I HA 0.633 4.804 4.170 0.001 0.000 0.299 105 I C 0.736 176.681 176.117 -0.286 0.000 1.036 105 I CA 0.712 61.640 61.300 -0.621 0.000 1.074 105 I CB 1.907 39.218 38.000 -1.149 0.000 1.258 105 I HN 1.868 nan 8.210 nan 0.000 0.430 106 A N 5.219 127.920 122.820 -0.199 0.000 5.122 106 A HA -0.347 3.974 4.320 0.001 0.000 0.315 106 A C 1.504 179.080 177.584 -0.013 0.000 1.926 106 A CA 1.405 53.415 52.037 -0.045 0.000 0.712 106 A CB -2.260 16.713 19.000 -0.045 0.000 1.325 106 A HN 1.632 nan 8.150 nan 0.000 0.371 107 A N -0.515 122.287 122.820 -0.031 0.000 2.169 107 A HA 0.430 4.751 4.320 0.001 0.000 0.212 107 A C 2.649 180.212 177.584 -0.035 0.000 1.153 107 A CA 1.534 53.556 52.037 -0.024 0.000 0.756 107 A CB -1.271 17.702 19.000 -0.044 0.000 0.813 107 A HN 2.357 nan 8.150 nan 0.000 0.471 108 G N 1.187 109.954 108.800 -0.055 0.000 2.505 108 G HA2 -0.226 3.735 3.960 0.001 0.000 0.220 108 G HA3 -0.226 3.735 3.960 0.001 0.000 0.220 108 G C -0.302 174.579 174.900 -0.032 0.000 1.145 108 G CA 1.366 46.440 45.100 -0.044 0.000 0.761 108 G HN 0.503 nan 8.290 nan 0.000 0.571 109 P HA -0.080 nan 4.420 nan 0.000 0.221 109 P C 2.180 179.443 177.300 -0.062 0.000 1.145 109 P CA 1.896 64.953 63.100 -0.072 0.000 0.795 109 P CB -0.316 31.312 31.700 -0.119 0.000 0.775 110 T N -3.402 111.133 114.554 -0.031 0.000 2.977 110 T HA -0.065 4.285 4.350 0.001 0.000 0.271 110 T C 1.796 176.495 174.700 -0.002 0.000 1.105 110 T CA 1.074 63.171 62.100 -0.006 0.000 1.116 110 T CB -0.934 67.934 68.868 0.000 0.000 0.878 110 T HN 0.012 nan 8.240 nan 0.000 0.509 111 A N 1.464 124.282 122.820 -0.004 0.000 1.968 111 A HA 0.266 4.587 4.320 0.001 0.000 0.217 111 A C 2.368 179.974 177.584 0.037 0.000 1.169 111 A CA 0.827 52.857 52.037 -0.011 0.000 0.638 111 A CB -0.680 18.355 19.000 0.058 0.000 0.812 111 A HN 0.560 nan 8.150 nan 0.000 0.446 112 L N -1.007 120.268 121.223 0.087 0.000 2.056 112 L HA -0.149 4.191 4.340 0.001 0.000 0.207 112 L C 2.543 179.589 176.870 0.292 0.000 1.078 112 L CA 1.149 56.093 54.840 0.174 0.000 0.749 112 L CB -0.611 41.525 42.059 0.128 0.000 0.901 112 L HN 0.475 nan 8.230 nan 0.000 0.433 113 L N 0.536 121.940 121.223 0.302 0.000 2.017 113 L HA -0.109 4.232 4.340 0.001 0.000 0.208 113 L C 2.663 179.675 176.870 0.237 0.000 1.073 113 L CA 1.966 57.089 54.840 0.471 0.000 0.745 113 L CB -0.712 41.573 42.059 0.376 0.000 0.894 113 L HN 0.122 nan 8.230 nan 0.000 0.432 114 A N -1.376 121.454 122.820 0.016 0.000 1.978 114 A HA -0.221 4.100 4.320 0.001 0.000 0.220 114 A C 1.725 179.176 177.584 -0.221 0.000 1.170 114 A CA 1.819 53.754 52.037 -0.170 0.000 0.636 114 A CB -0.862 17.908 19.000 -0.383 0.000 0.810 114 A HN 0.719 nan 8.150 nan 0.000 0.448 115 H N -0.450 118.656 119.070 0.060 0.000 2.505 115 H HA 0.217 4.773 4.556 0.001 0.000 0.289 115 H C -0.369 174.907 175.328 -0.087 0.000 1.052 115 H CA 0.285 56.331 56.048 -0.004 0.000 1.156 115 H CB -0.243 29.520 29.762 0.002 0.000 1.507 115 H HN 0.655 nan 8.280 nan 0.000 0.548 116 E N 0.958 121.126 120.200 -0.053 0.000 2.228 116 E HA -0.169 4.181 4.350 0.001 0.000 0.213 116 E C -0.468 175.810 176.600 -0.537 0.000 1.282 116 E CA 0.176 56.224 56.400 -0.587 0.000 0.707 116 E CB -1.121 28.184 29.700 -0.659 0.000 1.150 116 E HN 0.320 nan 8.360 nan 0.000 0.362 117 I N 0.425 120.941 120.570 -0.091 0.000 2.359 117 I HA 0.227 4.397 4.170 0.001 0.000 0.294 117 I C 1.624 177.875 176.117 0.223 0.000 0.987 117 I CA 0.702 62.023 61.300 0.035 0.000 1.225 117 I CB 0.920 38.995 38.000 0.125 0.000 1.366 117 I HN 0.402 nan 8.210 nan 0.000 0.466 118 G N 5.967 114.852 108.800 0.141 0.000 2.305 118 G HA2 -0.295 3.665 3.960 0.001 0.000 0.287 118 G HA3 -0.295 3.665 3.960 0.001 0.000 0.287 118 G C 0.321 175.456 174.900 0.391 0.000 1.036 118 G CA -0.179 45.070 45.100 0.249 0.000 0.887 118 G HN 0.571 nan 8.290 nan 0.000 0.505 119 F N -0.357 119.577 119.950 -0.028 0.000 2.607 119 F HA 0.276 4.804 4.527 0.001 0.000 0.374 119 F C 1.802 177.544 175.800 -0.098 0.000 1.104 119 F CA 1.062 58.905 58.000 -0.261 0.000 1.296 119 F CB 0.775 39.631 39.000 -0.240 0.000 1.085 119 F HN 0.584 nan 8.300 nan 0.000 0.584 120 G N 1.902 110.718 108.800 0.026 0.000 2.213 120 G HA2 -0.261 3.700 3.960 0.001 0.000 0.236 120 G HA3 -0.261 3.700 3.960 0.001 0.000 0.236 120 G C 0.047 175.029 174.900 0.136 0.000 0.991 120 G CA -0.085 45.059 45.100 0.072 0.000 0.629 120 G HN 0.603 nan 8.290 nan 0.000 0.517 121 S N 0.449 116.295 115.700 0.244 0.000 2.585 121 S HA 0.458 4.929 4.470 0.001 0.000 0.273 121 S C 0.354 175.089 174.600 0.226 0.000 1.339 121 S CA 0.023 58.366 58.200 0.238 0.000 1.028 121 S CB 1.623 64.989 63.200 0.277 0.000 0.906 121 S HN 0.552 nan 8.310 nan 0.000 0.528 122 K N 2.040 122.512 120.400 0.120 0.000 2.258 122 K HA 0.470 4.790 4.320 0.001 0.000 0.284 122 K C -0.522 176.084 176.600 0.009 0.000 1.051 122 K CA -0.449 55.876 56.287 0.064 0.000 0.923 122 K CB 0.277 32.795 32.500 0.030 0.000 1.046 122 K HN 0.487 nan 8.250 nan 0.000 0.474 123 V N -0.365 119.510 119.914 -0.065 0.000 3.160 123 V HA 0.697 4.817 4.120 0.001 0.000 0.310 123 V C -0.767 175.096 176.094 -0.385 0.000 1.181 123 V CA -0.754 61.442 62.300 -0.173 0.000 1.047 123 V CB 1.718 33.409 31.823 -0.219 0.000 1.068 123 V HN 0.776 nan 8.190 nan 0.000 0.441 124 T N 0.625 114.954 114.554 -0.375 0.000 2.887 124 T HA 0.915 5.266 4.350 0.001 0.000 0.292 124 T C -0.424 174.113 174.700 -0.273 0.000 1.087 124 T CA 0.498 62.266 62.100 -0.553 0.000 1.009 124 T CB 1.833 70.480 68.868 -0.369 0.000 1.203 124 T HN 1.908 nan 8.240 nan 0.000 0.518 125 T N -0.541 113.937 114.554 -0.127 0.000 2.665 125 T HA 0.463 4.813 4.350 0.001 0.000 0.303 125 T C -0.755 173.991 174.700 0.075 0.000 1.334 125 T CA -0.735 61.379 62.100 0.024 0.000 1.011 125 T CB 0.568 69.518 68.868 0.137 0.000 1.573 125 T HN 0.826 nan 8.240 nan 0.000 0.492 126 H N 1.161 120.238 119.070 0.011 0.000 2.790 126 H HA 0.316 4.872 4.556 0.001 0.000 0.358 126 H C -1.809 173.555 175.328 0.061 0.000 1.103 126 H CA -0.790 55.266 56.048 0.013 0.000 1.426 126 H CB 1.070 30.822 29.762 -0.017 0.000 1.424 126 H HN 0.285 nan 8.280 nan 0.000 0.599 127 P HA -0.198 nan 4.420 nan 0.000 0.216 127 P C 1.147 178.501 177.300 0.091 0.000 1.150 127 P CA 1.433 64.501 63.100 -0.053 0.000 0.843 127 P CB 0.161 31.766 31.700 -0.157 0.000 0.787 128 L N -2.127 119.304 121.223 0.346 0.000 2.465 128 L HA 0.008 4.349 4.340 0.001 0.000 0.224 128 L C 1.961 178.892 176.870 0.102 0.000 1.145 128 L CA 0.791 55.750 54.840 0.199 0.000 0.834 128 L CB -0.594 41.569 42.059 0.173 0.000 0.944 128 L HN -0.038 nan 8.230 nan 0.000 0.451 129 A N -0.717 122.180 122.820 0.128 0.000 2.348 129 A HA 0.008 4.328 4.320 0.001 0.000 0.224 129 A C 2.174 179.787 177.584 0.048 0.000 1.227 129 A CA -0.078 52.001 52.037 0.069 0.000 0.885 129 A CB -0.027 19.018 19.000 0.076 0.000 0.933 129 A HN 0.215 nan 8.150 nan 0.000 0.506 130 K N 0.702 121.106 120.400 0.005 0.000 2.009 130 K HA -0.234 4.087 4.320 0.001 0.000 0.210 130 K C 1.041 177.559 176.600 -0.137 0.000 1.049 130 K CA 2.048 58.245 56.287 -0.149 0.000 0.929 130 K CB -0.218 31.975 32.500 -0.512 0.000 0.714 130 K HN 0.302 nan 8.250 nan 0.000 0.440 131 D N 0.679 121.012 120.400 -0.111 0.000 2.116 131 D HA -0.192 4.449 4.640 0.001 0.000 0.193 131 D C 1.828 178.112 176.300 -0.027 0.000 0.998 131 D CA 1.274 55.229 54.000 -0.075 0.000 0.836 131 D CB -0.132 40.633 40.800 -0.057 0.000 0.951 131 D HN 0.301 nan 8.370 nan 0.000 0.449 132 K N -0.256 120.140 120.400 -0.007 0.000 2.032 132 K HA -0.157 4.164 4.320 0.001 0.000 0.209 132 K C 2.040 178.667 176.600 0.046 0.000 1.048 132 K CA 1.075 57.372 56.287 0.017 0.000 0.927 132 K CB -0.119 32.389 32.500 0.014 0.000 0.712 132 K HN -0.025 nan 8.250 nan 0.000 0.441 133 M N 0.099 119.730 119.600 0.053 0.000 2.229 133 M HA -0.051 4.429 4.480 0.001 0.000 0.264 133 M C 1.325 177.719 176.300 0.157 0.000 1.063 133 M CA 1.402 56.757 55.300 0.092 0.000 1.114 133 M CB 0.163 32.814 32.600 0.084 0.000 1.387 133 M HN 0.117 nan 8.290 nan 0.000 0.420 134 M N -0.495 119.159 119.600 0.090 0.000 2.495 134 M HA 0.149 4.630 4.480 0.001 0.000 0.237 134 M C 0.174 176.484 176.300 0.017 0.000 1.131 134 M CA 0.047 55.390 55.300 0.072 0.000 1.032 134 M CB -1.792 30.806 32.600 -0.003 0.000 1.513 134 M HN 0.326 nan 8.290 nan 0.000 0.488 135 N N 1.057 119.777 118.700 0.034 0.000 2.423 135 N HA 0.183 4.923 4.740 0.001 0.000 0.275 135 N C 1.103 176.607 175.510 -0.010 0.000 1.283 135 N CA 0.935 53.992 53.050 0.012 0.000 0.932 135 N CB 0.221 38.731 38.487 0.039 0.000 1.185 135 N HN 0.495 nan 8.380 nan 0.000 0.483 136 G N 2.281 111.012 108.800 -0.115 0.000 2.213 136 G HA2 -0.221 3.740 3.960 0.001 0.000 0.226 136 G HA3 -0.221 3.740 3.960 0.001 0.000 0.226 136 G C 0.687 175.243 174.900 -0.575 0.000 0.992 136 G CA -0.112 44.802 45.100 -0.310 0.000 0.632 136 G HN 1.324 nan 8.290 nan 0.000 0.511 137 G N -0.226 108.361 108.800 -0.354 0.000 2.273 137 G HA2 -0.294 3.666 3.960 0.001 0.000 0.280 137 G HA3 -0.294 3.666 3.960 0.001 0.000 0.280 137 G C 0.618 175.256 174.900 -0.436 0.000 1.047 137 G CA 1.218 46.139 45.100 -0.298 0.000 0.869 137 G HN 0.983 nan 8.290 nan 0.000 0.502 138 H N -1.823 117.001 119.070 -0.410 0.000 2.551 138 H HA 0.210 4.766 4.556 0.001 0.000 0.266 138 H C 0.640 175.450 175.328 -0.863 0.000 0.977 138 H CA 1.087 56.612 56.048 -0.871 0.000 1.163 138 H CB 0.327 28.996 29.762 -1.822 0.000 1.381 138 H HN 0.636 nan 8.280 nan 0.000 0.581 139 Y N -0.755 119.489 120.300 -0.093 0.000 2.634 139 Y HA 0.340 4.890 4.550 0.001 0.000 0.340 139 Y C 0.288 176.198 175.900 0.016 0.000 1.058 139 Y CA -1.005 57.094 58.100 -0.003 0.000 1.081 139 Y CB 1.381 39.866 38.460 0.041 0.000 1.295 139 Y HN -0.326 nan 8.280 nan 0.000 0.487 140 T N 0.964 115.651 114.554 0.221 0.000 2.779 140 T HA 0.276 4.626 4.350 0.001 0.000 0.280 140 T C -1.355 173.440 174.700 0.159 0.000 0.987 140 T CA -0.547 61.642 62.100 0.148 0.000 0.966 140 T CB 0.198 69.122 68.868 0.092 0.000 0.933 140 T HN 0.408 nan 8.240 nan 0.000 0.442 141 Y N 2.280 122.605 120.300 0.041 0.000 2.304 141 Y HA 0.464 5.015 4.550 0.001 0.000 0.327 141 Y C 0.651 176.558 175.900 0.011 0.000 1.209 141 Y CA 0.429 58.541 58.100 0.020 0.000 1.299 141 Y CB 0.880 39.345 38.460 0.007 0.000 1.249 141 Y HN 0.594 nan 8.280 nan 0.000 0.519 142 S N 3.139 118.546 115.700 -0.488 0.000 2.548 142 S HA 0.332 4.802 4.470 0.001 0.000 0.286 142 S C -0.223 174.185 174.600 -0.319 0.000 1.098 142 S CA -0.727 57.315 58.200 -0.262 0.000 0.930 142 S CB 1.319 64.398 63.200 -0.202 0.000 1.070 142 S HN 0.815 nan 8.310 nan 0.000 0.480 143 E N 2.064 122.217 120.200 -0.080 0.000 2.474 143 E HA 0.100 4.450 4.350 0.001 0.000 0.195 143 E C -0.265 176.306 176.600 -0.049 0.000 1.039 143 E CA -0.082 56.306 56.400 -0.020 0.000 0.881 143 E CB 0.031 29.756 29.700 0.043 0.000 0.970 143 E HN 0.641 nan 8.360 nan 0.000 0.486 144 N N 1.473 120.132 118.700 -0.069 0.000 2.407 144 N HA 0.004 4.744 4.740 0.001 0.000 0.250 144 N C 1.015 176.495 175.510 -0.049 0.000 1.236 144 N CA -0.067 52.955 53.050 -0.046 0.000 0.879 144 N CB 0.739 39.201 38.487 -0.041 0.000 1.088 144 N HN 0.010 nan 8.380 nan 0.000 0.450 145 R N 0.819 121.306 120.500 -0.022 0.000 2.120 145 R HA -0.038 4.303 4.340 0.001 0.000 0.234 145 R C -0.128 176.171 176.300 -0.000 0.000 1.123 145 R CA 0.795 56.887 56.100 -0.013 0.000 0.975 145 R CB 0.095 30.401 30.300 0.010 0.000 0.866 145 R HN 0.303 nan 8.270 nan 0.000 0.446 146 V N 0.752 120.674 119.914 0.014 0.000 2.623 146 V HA 0.206 4.327 4.120 0.001 0.000 0.304 146 V C -1.202 174.903 176.094 0.019 0.000 1.054 146 V CA -0.912 61.417 62.300 0.048 0.000 0.882 146 V CB 2.120 33.997 31.823 0.090 0.000 1.002 146 V HN -0.016 nan 8.190 nan 0.000 0.424 147 E N 3.660 123.867 120.200 0.013 0.000 2.199 147 E HA 0.544 4.895 4.350 0.001 0.000 0.265 147 E C -0.957 175.655 176.600 0.020 0.000 0.882 147 E CA -0.573 55.822 56.400 -0.008 0.000 0.759 147 E CB 1.743 31.405 29.700 -0.063 0.000 1.148 147 E HN 0.587 nan 8.360 nan 0.000 0.412 148 K N 3.805 124.216 120.400 0.020 0.000 2.535 148 K HA 0.307 4.628 4.320 0.001 0.000 0.253 148 K C -1.511 175.104 176.600 0.025 0.000 0.953 148 K CA -0.646 55.658 56.287 0.027 0.000 0.863 148 K CB 0.968 33.482 32.500 0.024 0.000 1.111 148 K HN 0.413 nan 8.250 nan 0.000 0.431 149 D N 3.881 124.302 120.400 0.035 0.000 2.462 149 D HA 0.335 4.975 4.640 0.001 0.000 0.249 149 D C 0.666 176.994 176.300 0.046 0.000 1.117 149 D CA 0.821 54.846 54.000 0.041 0.000 0.900 149 D CB 0.920 41.753 40.800 0.055 0.000 1.039 149 D HN 0.859 nan 8.370 nan 0.000 0.516 150 G N 3.179 112.001 108.800 0.036 0.000 2.565 150 G HA2 -0.312 3.649 3.960 0.001 0.000 0.295 150 G HA3 -0.312 3.649 3.960 0.001 0.000 0.295 150 G C 0.784 175.704 174.900 0.033 0.000 1.165 150 G CA 0.366 45.486 45.100 0.034 0.000 0.977 150 G HN 0.520 nan 8.290 nan 0.000 0.546 151 L N 1.080 122.327 121.223 0.039 0.000 2.629 151 L HA 0.384 4.725 4.340 0.001 0.000 0.230 151 L C 0.214 177.113 176.870 0.048 0.000 1.151 151 L CA -0.157 54.705 54.840 0.037 0.000 0.924 151 L CB 0.058 42.138 42.059 0.035 0.000 1.137 151 L HN 0.234 nan 8.230 nan 0.000 0.457 152 I N 1.498 122.103 120.570 0.058 0.000 2.382 152 I HA 0.275 4.446 4.170 0.001 0.000 0.285 152 I C -0.526 175.628 176.117 0.062 0.000 1.007 152 I CA -0.230 61.112 61.300 0.069 0.000 1.142 152 I CB 1.876 39.932 38.000 0.093 0.000 1.289 152 I HN -0.009 nan 8.210 nan 0.000 0.453 153 L N 7.882 129.151 121.223 0.076 0.000 2.325 153 L HA 0.581 4.922 4.340 0.001 0.000 0.281 153 L C -0.017 176.968 176.870 0.192 0.000 1.004 153 L CA -0.078 54.824 54.840 0.104 0.000 0.823 153 L CB 1.511 43.609 42.059 0.065 0.000 1.236 153 L HN 0.740 nan 8.230 nan 0.000 0.415 154 T N 0.453 115.089 114.554 0.136 0.000 2.924 154 T HA 0.718 5.069 4.350 0.001 0.000 0.291 154 T C -0.489 174.232 174.700 0.035 0.000 1.045 154 T CA -0.698 61.446 62.100 0.074 0.000 1.015 154 T CB 2.035 70.871 68.868 -0.052 0.000 1.103 154 T HN 0.482 nan 8.240 nan 0.000 0.496 155 S N -1.281 114.324 115.700 -0.158 0.000 2.685 155 S HA 0.502 4.972 4.470 0.001 0.000 0.282 155 S C 0.509 174.987 174.600 -0.203 0.000 1.159 155 S CA -0.930 57.160 58.200 -0.184 0.000 0.833 155 S CB 1.726 64.749 63.200 -0.296 0.000 1.151 155 S HN 0.778 nan 8.310 nan 0.000 0.485 156 R N 0.363 120.779 120.500 -0.139 0.000 2.175 156 R HA 0.368 4.709 4.340 0.001 0.000 0.202 156 R C 0.995 177.272 176.300 -0.038 0.000 1.018 156 R CA 0.541 56.582 56.100 -0.097 0.000 1.029 156 R CB 0.099 30.339 30.300 -0.099 0.000 0.959 156 R HN 0.637 nan 8.270 nan 0.000 0.480 157 G N -0.345 108.430 108.800 -0.042 0.000 2.428 157 G HA2 0.158 4.119 3.960 0.001 0.000 0.304 157 G HA3 0.158 4.119 3.960 0.001 0.000 0.304 157 G C -2.564 172.332 174.900 -0.006 0.000 1.303 157 G CA -0.863 44.260 45.100 0.039 0.000 0.825 157 G HN -0.321 nan 8.290 nan 0.000 0.484 158 P HA -0.036 nan 4.420 nan 0.000 0.216 158 P C 1.950 179.268 177.300 0.030 0.000 1.153 158 P CA 2.088 65.189 63.100 0.002 0.000 0.858 158 P CB 0.082 31.791 31.700 0.015 0.000 0.789 159 G N -1.385 107.446 108.800 0.052 0.000 2.625 159 G HA2 -0.153 3.808 3.960 0.001 0.000 0.214 159 G HA3 -0.153 3.808 3.960 0.001 0.000 0.214 159 G C 1.098 176.052 174.900 0.090 0.000 1.132 159 G CA 1.347 46.494 45.100 0.078 0.000 0.782 159 G HN 0.404 nan 8.290 nan 0.000 0.538 160 T N -3.729 110.859 114.554 0.057 0.000 3.085 160 T HA 0.252 4.603 4.350 0.001 0.000 0.264 160 T C 2.074 176.832 174.700 0.097 0.000 1.019 160 T CA 0.689 62.832 62.100 0.071 0.000 0.910 160 T CB 0.415 69.296 68.868 0.021 0.000 1.059 160 T HN -0.008 nan 8.240 nan 0.000 0.542 161 S N 1.230 116.959 115.700 0.049 0.000 2.383 161 S HA 0.023 4.494 4.470 0.001 0.000 0.229 161 S C 1.223 175.843 174.600 0.034 0.000 1.030 161 S CA 1.201 59.410 58.200 0.015 0.000 1.002 161 S CB -0.527 62.593 63.200 -0.132 0.000 0.829 161 S HN 0.577 nan 8.310 nan 0.000 0.467 162 F N 1.593 121.603 119.950 0.101 0.000 2.146 162 F HA -0.054 4.473 4.527 0.001 0.000 0.298 162 F C 2.469 178.318 175.800 0.082 0.000 1.096 162 F CA 1.058 59.104 58.000 0.078 0.000 1.275 162 F CB -0.368 38.660 39.000 0.047 0.000 1.008 162 F HN 0.190 nan 8.300 nan 0.000 0.480 163 E N -0.334 120.030 120.200 0.274 0.000 2.077 163 E HA -0.247 4.104 4.350 0.001 0.000 0.193 163 E C 1.957 178.667 176.600 0.183 0.000 0.989 163 E CA 1.459 57.970 56.400 0.184 0.000 0.800 163 E CB -0.389 29.398 29.700 0.145 0.000 0.746 163 E HN 0.370 nan 8.360 nan 0.000 0.452 164 F N 1.463 121.432 119.950 0.031 0.000 2.075 164 F HA -0.200 4.327 4.527 0.001 0.000 0.297 164 F C 2.181 177.981 175.800 0.001 0.000 1.113 164 F CA 1.598 59.600 58.000 0.003 0.000 1.218 164 F CB -0.606 38.383 39.000 -0.018 0.000 0.984 164 F HN -0.033 nan 8.300 nan 0.000 0.472 165 A N 0.624 123.433 122.820 -0.018 0.000 1.902 165 A HA -0.141 4.180 4.320 0.001 0.000 0.217 165 A C 2.329 179.857 177.584 -0.094 0.000 1.181 165 A CA 1.845 53.795 52.037 -0.144 0.000 0.623 165 A CB -1.269 17.706 19.000 -0.042 0.000 0.818 165 A HN 0.512 nan 8.150 nan 0.000 0.443 166 L N -0.947 120.280 121.223 0.007 0.000 2.201 166 L HA -0.150 4.191 4.340 0.001 0.000 0.212 166 L C 2.989 179.845 176.870 -0.024 0.000 1.105 166 L CA 0.789 55.638 54.840 0.015 0.000 0.775 166 L CB -0.434 41.664 42.059 0.064 0.000 0.913 166 L HN 0.456 nan 8.230 nan 0.000 0.440 167 A N 0.257 123.050 122.820 -0.046 0.000 1.929 167 A HA -0.119 4.202 4.320 0.001 0.000 0.216 167 A C 2.193 179.714 177.584 -0.105 0.000 1.176 167 A CA 1.136 53.140 52.037 -0.055 0.000 0.628 167 A CB -0.449 18.532 19.000 -0.032 0.000 0.816 167 A HN 0.320 nan 8.150 nan 0.000 0.444 168 I N -0.476 119.976 120.570 -0.197 0.000 2.179 168 I HA -0.206 3.965 4.170 0.001 0.000 0.242 168 I C 2.344 178.395 176.117 -0.110 0.000 1.088 168 I CA 1.069 62.249 61.300 -0.201 0.000 1.357 168 I CB -0.341 37.475 38.000 -0.308 0.000 1.051 168 I HN 0.141 nan 8.210 nan 0.000 0.409 169 V N 0.814 120.676 119.914 -0.088 0.000 2.332 169 V HA -0.330 3.791 4.120 0.001 0.000 0.248 169 V C 2.502 178.577 176.094 -0.032 0.000 1.055 169 V CA 2.274 64.546 62.300 -0.047 0.000 1.038 169 V CB -0.680 31.127 31.823 -0.026 0.000 0.651 169 V HN 0.511 nan 8.190 nan 0.000 0.450 170 E N 0.134 120.316 120.200 -0.030 0.000 2.110 170 E HA -0.212 4.139 4.350 0.001 0.000 0.193 170 E C 2.194 178.782 176.600 -0.020 0.000 0.988 170 E CA 1.282 57.671 56.400 -0.018 0.000 0.804 170 E CB -0.198 29.495 29.700 -0.013 0.000 0.745 170 E HN 0.579 nan 8.360 nan 0.000 0.458 171 A N 0.188 122.990 122.820 -0.030 0.000 1.969 171 A HA -0.101 4.220 4.320 0.001 0.000 0.218 171 A C 1.917 179.488 177.584 -0.020 0.000 1.169 171 A CA 0.939 52.961 52.037 -0.025 0.000 0.635 171 A CB -0.145 18.834 19.000 -0.035 0.000 0.810 171 A HN 0.254 nan 8.150 nan 0.000 0.445 172 L N -1.164 120.045 121.223 -0.025 0.000 2.286 172 L HA 0.151 4.492 4.340 0.001 0.000 0.203 172 L C 1.590 178.454 176.870 -0.011 0.000 1.068 172 L CA 1.510 56.340 54.840 -0.017 0.000 0.811 172 L CB -0.423 41.625 42.059 -0.019 0.000 0.989 172 L HN 0.398 nan 8.230 nan 0.000 0.467 173 N N -1.104 117.588 118.700 -0.012 0.000 2.184 173 N HA 0.379 5.120 4.740 0.001 0.000 0.206 173 N C 0.207 175.713 175.510 -0.006 0.000 1.151 173 N CA 0.423 53.468 53.050 -0.008 0.000 0.878 173 N CB 1.017 39.500 38.487 -0.007 0.000 1.014 173 N HN 0.289 nan 8.380 nan 0.000 0.512 174 G N 2.198 110.994 108.800 -0.007 0.000 2.662 174 G HA2 -0.243 3.718 3.960 0.001 0.000 0.686 174 G HA3 -0.243 3.718 3.960 0.001 0.000 0.686 174 G C 0.243 175.140 174.900 -0.004 0.000 1.271 174 G CA -0.340 44.757 45.100 -0.005 0.000 0.816 174 G HN 0.289 nan 8.290 nan 0.000 0.608 175 K N -0.042 120.357 120.400 -0.002 0.000 2.296 175 K HA 0.082 4.403 4.320 0.001 0.000 0.200 175 K C 1.797 178.397 176.600 0.001 0.000 1.048 175 K CA 1.486 57.773 56.287 -0.000 0.000 0.966 175 K CB 0.281 32.781 32.500 0.001 0.000 0.754 175 K HN 0.599 nan 8.250 nan 0.000 0.466 176 E N 1.520 121.720 120.200 0.000 0.000 2.047 176 E HA -0.143 4.207 4.350 0.001 0.000 0.191 176 E C 1.892 178.493 176.600 0.002 0.000 0.987 176 E CA 1.109 57.509 56.400 0.001 0.000 0.799 176 E CB 0.100 29.800 29.700 0.000 0.000 0.752 176 E HN 0.160 nan 8.360 nan 0.000 0.449 177 V N 1.286 121.200 119.914 0.001 0.000 2.343 177 V HA -0.262 3.858 4.120 0.001 0.000 0.247 177 V C 2.441 178.538 176.094 0.004 0.000 1.051 177 V CA 1.745 64.047 62.300 0.002 0.000 1.036 177 V CB -0.733 31.090 31.823 0.001 0.000 0.654 177 V HN 0.453 nan 8.190 nan 0.000 0.451 178 A N 0.070 122.892 122.820 0.003 0.000 1.908 178 A HA -0.162 4.159 4.320 0.001 0.000 0.218 178 A C 2.425 180.015 177.584 0.010 0.000 1.181 178 A CA 2.210 54.251 52.037 0.007 0.000 0.627 178 A CB -0.795 18.207 19.000 0.004 0.000 0.818 178 A HN 0.580 nan 8.150 nan 0.000 0.445 179 A N -0.730 122.094 122.820 0.006 0.000 1.930 179 A HA -0.188 4.133 4.320 0.001 0.000 0.217 179 A C 2.111 179.697 177.584 0.004 0.000 1.175 179 A CA 1.602 53.642 52.037 0.005 0.000 0.627 179 A CB -0.533 18.468 19.000 0.002 0.000 0.815 179 A HN 0.679 nan 8.150 nan 0.000 0.443 180 Q N -0.526 119.277 119.800 0.005 0.000 2.079 180 Q HA -0.093 4.248 4.340 0.001 0.000 0.200 180 Q C 2.076 178.081 176.000 0.008 0.000 0.974 180 Q CA 1.584 57.390 55.803 0.005 0.000 0.840 180 Q CB -0.334 28.406 28.738 0.005 0.000 0.898 180 Q HN 0.484 nan 8.270 nan 0.000 0.430 181 V N 1.349 121.271 119.914 0.013 0.000 2.427 181 V HA -0.236 3.884 4.120 0.001 0.000 0.248 181 V C 2.257 178.366 176.094 0.025 0.000 1.051 181 V CA 1.709 64.022 62.300 0.022 0.000 1.048 181 V CB -0.471 31.369 31.823 0.028 0.000 0.666 181 V HN 0.307 nan 8.190 nan 0.000 0.456 182 K N 0.489 120.900 120.400 0.019 0.000 2.026 182 K HA -0.173 4.148 4.320 0.001 0.000 0.208 182 K C 2.270 178.862 176.600 -0.013 0.000 1.048 182 K CA 1.488 57.781 56.287 0.009 0.000 0.929 182 K CB -0.391 32.113 32.500 0.007 0.000 0.713 182 K HN 0.381 nan 8.250 nan 0.000 0.439 183 A N 1.779 124.593 122.820 -0.010 0.000 1.896 183 A HA -0.166 4.155 4.320 0.001 0.000 0.220 183 A C -0.448 177.123 177.584 -0.022 0.000 1.206 183 A CA 1.899 53.926 52.037 -0.017 0.000 0.647 183 A CB -1.815 17.179 19.000 -0.010 0.000 0.828 183 A HN 0.413 nan 8.150 nan 0.000 0.455 184 P HA -0.006 nan 4.420 nan 0.000 0.230 184 P C 1.044 178.330 177.300 -0.023 0.000 1.158 184 P CA 0.532 63.625 63.100 -0.012 0.000 0.769 184 P CB -0.078 31.623 31.700 0.001 0.000 0.807 185 L N -1.631 119.568 121.223 -0.040 0.000 2.313 185 L HA -0.030 4.310 4.340 0.001 0.000 0.214 185 L C 0.533 177.322 176.870 -0.135 0.000 1.119 185 L CA 0.195 54.985 54.840 -0.085 0.000 0.809 185 L CB -0.541 41.440 42.059 -0.129 0.000 0.933 185 L HN -0.252 nan 8.230 nan 0.000 0.449 186 V N 0.098 119.949 119.914 -0.105 0.000 5.925 186 V HA -0.263 3.858 4.120 0.001 0.000 0.321 186 V C 0.284 176.290 176.094 -0.147 0.000 0.499 186 V CA 0.359 62.599 62.300 -0.100 0.000 0.667 186 V CB -2.405 29.373 31.823 -0.075 0.000 0.336 186 V HN 0.234 nan 8.190 nan 0.000 1.132 187 L N 0.316 121.433 121.223 -0.176 0.000 2.439 187 L HA 0.436 4.776 4.340 0.001 0.000 0.261 187 L C 0.724 177.526 176.870 -0.113 0.000 1.153 187 L CA 0.053 54.770 54.840 -0.205 0.000 0.808 187 L CB 1.004 42.926 42.059 -0.228 0.000 1.126 187 L HN 0.394 nan 8.230 nan 0.000 0.460 188 K N 0.000 120.345 120.400 -0.092 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 188 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543