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 1h4d_1_A DATA FIRST_RESID 4 DATA SEQUENCE MTTITGVVLA GGKARRMGLV 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 0.000 176.285 176.300 -0.025 0.000 1.140 4 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 4 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 5 T N -2.395 112.142 114.554 -0.028 0.000 2.948 5 T HA 0.621 4.966 4.350 -0.008 0.000 0.285 5 T C 1.174 175.876 174.700 0.004 0.000 1.019 5 T CA 0.485 62.583 62.100 -0.004 0.000 1.013 5 T CB 1.176 70.051 68.868 0.012 0.000 1.117 5 T HN 1.044 nan 8.240 nan 0.000 0.533 6 T N -0.971 113.591 114.554 0.012 0.000 2.852 6 T HA 0.254 4.600 4.350 -0.008 0.000 0.256 6 T C 0.721 175.452 174.700 0.052 0.000 1.038 6 T CA 0.329 62.453 62.100 0.040 0.000 1.141 6 T CB -0.478 68.394 68.868 0.006 0.000 0.869 6 T HN 0.615 nan 8.240 nan 0.000 0.439 7 I N 1.606 122.176 120.570 -0.001 0.000 2.436 7 I HA 0.332 4.498 4.170 -0.008 0.000 0.289 7 I C -0.661 175.419 176.117 -0.061 0.000 1.010 7 I CA -0.851 60.435 61.300 -0.023 0.000 1.098 7 I CB 2.328 40.310 38.000 -0.029 0.000 1.266 7 I HN -0.025 nan 8.210 nan 0.000 0.434 8 T N 4.583 119.027 114.554 -0.183 0.000 2.771 8 T HA 0.360 4.706 4.350 -0.008 0.000 0.291 8 T C 0.458 175.115 174.700 -0.071 0.000 0.954 8 T CA -0.425 61.618 62.100 -0.094 0.000 1.045 8 T CB 1.132 69.932 68.868 -0.112 0.000 0.917 8 T HN 0.777 nan 8.240 nan 0.000 0.484 9 G N 1.715 110.485 108.800 -0.050 0.000 2.444 9 G HA2 0.527 4.482 3.960 -0.008 0.000 0.268 9 G HA3 0.527 4.482 3.960 -0.008 0.000 0.268 9 G C -0.922 173.967 174.900 -0.019 0.000 1.203 9 G CA -0.372 44.710 45.100 -0.029 0.000 0.835 9 G HN 0.653 nan 8.290 nan 0.000 0.543 10 V N 2.019 121.936 119.914 0.005 0.000 2.612 10 V HA 0.255 4.371 4.120 -0.008 0.000 0.301 10 V C -0.213 175.987 176.094 0.177 0.000 1.059 10 V CA -0.739 61.608 62.300 0.079 0.000 0.886 10 V CB 1.814 33.672 31.823 0.060 0.000 1.007 10 V HN 0.581 nan 8.190 nan 0.000 0.426 11 V N 6.163 126.191 119.914 0.190 0.000 2.406 11 V HA 0.368 4.484 4.120 -0.008 0.000 0.272 11 V C 0.083 176.275 176.094 0.165 0.000 1.043 11 V CA -0.333 62.102 62.300 0.225 0.000 0.915 11 V CB 1.418 33.455 31.823 0.356 0.000 0.988 11 V HN 0.645 nan 8.190 nan 0.000 0.466 12 L N 4.912 126.231 121.223 0.159 0.000 2.282 12 L HA 0.422 4.758 4.340 -0.008 0.000 0.287 12 L C 1.137 178.029 176.870 0.036 0.000 1.075 12 L CA -0.167 54.719 54.840 0.077 0.000 0.839 12 L CB 1.045 43.145 42.059 0.070 0.000 1.219 12 L HN 0.775 nan 8.230 nan 0.000 0.434 13 A N 3.072 125.858 122.820 -0.057 0.000 2.337 13 A HA 0.573 4.889 4.320 -0.008 0.000 0.227 13 A C 0.969 178.501 177.584 -0.085 0.000 1.259 13 A CA 0.330 52.326 52.037 -0.069 0.000 0.870 13 A CB -0.189 18.647 19.000 -0.274 0.000 0.927 13 A HN 0.859 nan 8.150 nan 0.000 0.497 14 G N -2.180 106.571 108.800 -0.082 0.000 2.619 14 G HA2 0.410 4.365 3.960 -0.008 0.000 0.686 14 G HA3 0.410 4.365 3.960 -0.008 0.000 0.686 14 G C 0.138 174.978 174.900 -0.100 0.000 1.256 14 G CA -0.423 44.636 45.100 -0.069 0.000 0.826 14 G HN 1.184 nan 8.290 nan 0.000 0.619 15 G N -0.528 108.224 108.800 -0.079 0.000 2.568 15 G HA2 1.015 4.970 3.960 -0.008 0.000 0.293 15 G HA3 1.015 4.970 3.960 -0.008 0.000 0.293 15 G C 0.694 175.544 174.900 -0.083 0.000 1.347 15 G CA 1.765 46.813 45.100 -0.087 0.000 1.039 15 G HN 2.671 nan 8.290 nan 0.000 0.523 16 K N -2.258 118.092 120.400 -0.084 0.000 1.792 16 K HA 0.310 4.625 4.320 -0.008 0.000 0.412 16 K C 1.017 177.571 176.600 -0.077 0.000 1.788 16 K CA 2.368 58.610 56.287 -0.074 0.000 0.707 16 K CB -1.734 30.733 32.500 -0.056 0.000 1.113 16 K HN 2.726 nan 8.250 nan 0.000 0.728 17 A N -1.999 120.784 122.820 -0.062 0.000 2.493 17 A HA 0.241 4.556 4.320 -0.008 0.000 0.219 17 A C 0.992 178.546 177.584 -0.050 0.000 2.860 17 A CA 1.171 53.170 52.037 -0.063 0.000 1.603 17 A CB -0.926 18.022 19.000 -0.087 0.000 0.168 17 A HN 1.822 nan 8.150 nan 0.000 0.580 18 R N 0.189 120.663 120.500 -0.043 0.000 2.397 18 R HA 0.012 4.347 4.340 -0.008 0.000 0.213 18 R C 1.894 178.179 176.300 -0.024 0.000 1.102 18 R CA 1.882 57.962 56.100 -0.032 0.000 1.040 18 R CB -0.563 29.720 30.300 -0.028 0.000 0.844 18 R HN 0.849 nan 8.270 nan 0.000 0.478 19 R N -0.286 120.197 120.500 -0.028 0.000 2.359 19 R HA 0.272 4.608 4.340 -0.008 0.000 0.231 19 R C 0.441 176.732 176.300 -0.015 0.000 0.913 19 R CA 0.199 56.290 56.100 -0.015 0.000 1.075 19 R CB -0.557 29.736 30.300 -0.012 0.000 1.087 19 R HN 0.057 nan 8.270 nan 0.000 0.515 20 M N 0.595 120.176 119.600 -0.032 0.000 2.261 20 M HA 0.204 4.680 4.480 -0.008 0.000 0.350 20 M C 1.525 177.826 176.300 0.001 0.000 1.343 20 M CA 1.407 56.688 55.300 -0.032 0.000 1.003 20 M CB 0.008 32.585 32.600 -0.037 0.000 1.848 20 M HN 0.593 nan 8.290 nan 0.000 0.456 21 G N 2.841 111.658 108.800 0.029 0.000 2.179 21 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.260 21 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.260 21 G C 0.044 174.974 174.900 0.049 0.000 0.977 21 G CA 0.086 45.214 45.100 0.045 0.000 0.641 21 G HN 0.583 nan 8.290 nan 0.000 0.533 22 L N 0.132 121.387 121.223 0.053 0.000 2.376 22 L HA 0.664 4.999 4.340 -0.008 0.000 0.267 22 L C 1.402 178.317 176.870 0.076 0.000 1.035 22 L CA -1.475 53.395 54.840 0.050 0.000 0.800 22 L CB 0.847 42.926 42.059 0.034 0.000 1.290 22 L HN -0.092 nan 8.230 nan 0.000 0.462 23 V N 0.298 120.248 119.914 0.060 0.000 2.814 23 V HA -0.099 4.017 4.120 -0.008 0.000 0.307 23 V C 0.149 176.301 176.094 0.097 0.000 1.089 23 V CA 0.308 62.647 62.300 0.066 0.000 1.212 23 V CB 0.344 32.196 31.823 0.048 0.000 0.912 23 V HN 0.667 nan 8.190 nan 0.000 0.497 24 D N 3.635 124.106 120.400 0.118 0.000 2.443 24 D HA 0.176 4.811 4.640 -0.008 0.000 0.221 24 D C 0.781 177.165 176.300 0.140 0.000 1.097 24 D CA -0.385 53.720 54.000 0.174 0.000 0.865 24 D CB 1.155 42.114 40.800 0.266 0.000 1.034 24 D HN 0.583 nan 8.370 nan 0.000 0.511 25 K N 2.022 122.499 120.400 0.128 0.000 2.097 25 K HA -0.059 4.256 4.320 -0.008 0.000 0.205 25 K C 1.812 178.504 176.600 0.153 0.000 1.050 25 K CA 1.173 57.527 56.287 0.111 0.000 0.938 25 K CB -0.016 32.537 32.500 0.089 0.000 0.718 25 K HN 0.471 nan 8.250 nan 0.000 0.442 26 G N 0.597 109.537 108.800 0.233 0.000 2.470 26 G HA2 -0.174 3.782 3.960 -0.008 0.000 0.220 26 G HA3 -0.174 3.782 3.960 -0.008 0.000 0.220 26 G C 1.222 176.329 174.900 0.345 0.000 1.121 26 G CA 0.459 45.771 45.100 0.353 0.000 0.766 26 G HN 0.219 nan 8.290 nan 0.000 0.553 27 L N 0.239 121.579 121.223 0.195 0.000 2.592 27 L HA 0.329 4.664 4.340 -0.008 0.000 0.227 27 L C 0.691 177.594 176.870 0.056 0.000 1.127 27 L CA -0.444 54.446 54.840 0.083 0.000 0.884 27 L CB -0.060 41.969 42.059 -0.050 0.000 1.065 27 L HN 0.078 nan 8.230 nan 0.000 0.457 28 L N 0.946 122.211 121.223 0.069 0.000 2.490 28 L HA -0.007 4.329 4.340 -0.008 0.000 0.274 28 L C 0.397 177.289 176.870 0.037 0.000 1.201 28 L CA 0.497 55.361 54.840 0.040 0.000 0.869 28 L CB 0.265 42.347 42.059 0.039 0.000 1.123 28 L HN 0.163 nan 8.230 nan 0.000 0.484 29 E N 2.925 123.138 120.200 0.022 0.000 2.175 29 E HA 0.402 4.748 4.350 -0.008 0.000 0.278 29 E C -1.034 175.583 176.600 0.028 0.000 0.969 29 E CA -0.793 55.625 56.400 0.029 0.000 0.796 29 E CB 2.244 31.953 29.700 0.016 0.000 1.104 29 E HN 0.230 nan 8.360 nan 0.000 0.395 30 L N 4.220 125.478 121.223 0.058 0.000 2.319 30 L HA 0.355 4.690 4.340 -0.008 0.000 0.281 30 L C -0.681 176.275 176.870 0.143 0.000 1.005 30 L CA -0.410 54.443 54.840 0.022 0.000 0.828 30 L CB 0.834 42.762 42.059 -0.219 0.000 1.227 30 L HN 0.447 nan 8.230 nan 0.000 0.415 31 N N 4.430 123.178 118.700 0.081 0.000 2.714 31 N HA -0.232 4.504 4.740 -0.008 0.000 0.252 31 N C 0.993 176.539 175.510 0.061 0.000 1.014 31 N CA 1.302 54.399 53.050 0.079 0.000 0.735 31 N CB -1.273 37.276 38.487 0.105 0.000 0.924 31 N HN 1.290 nan 8.380 nan 0.000 0.540 32 G N -1.229 107.596 108.800 0.040 0.000 2.205 32 G HA2 -0.365 3.590 3.960 -0.008 0.000 0.261 32 G HA3 -0.365 3.590 3.960 -0.008 0.000 0.261 32 G C -0.024 174.868 174.900 -0.013 0.000 0.980 32 G CA 0.856 45.961 45.100 0.008 0.000 0.632 32 G HN 0.692 nan 8.290 nan 0.000 0.533 33 K N 1.062 121.469 120.400 0.011 0.000 2.345 33 K HA 0.570 4.885 4.320 -0.008 0.000 0.255 33 K C -2.780 173.823 176.600 0.004 0.000 0.934 33 K CA -2.451 53.788 56.287 -0.081 0.000 0.801 33 K CB 2.205 34.524 32.500 -0.301 0.000 1.137 33 K HN -0.065 nan 8.250 nan 0.000 0.424 34 P HA -0.060 nan 4.420 nan 0.000 0.264 34 P C 0.722 178.050 177.300 0.046 0.000 1.183 34 P CA 0.156 63.249 63.100 -0.013 0.000 0.763 34 P CB 0.525 32.194 31.700 -0.050 0.000 0.807 35 L N 2.992 124.285 121.223 0.115 0.000 2.021 35 L HA -0.206 4.129 4.340 -0.008 0.000 0.215 35 L C 2.376 179.321 176.870 0.124 0.000 1.074 35 L CA 1.792 56.688 54.840 0.094 0.000 0.760 35 L CB -0.868 41.225 42.059 0.056 0.000 0.889 35 L HN 0.642 nan 8.230 nan 0.000 0.433 36 W N 0.590 121.944 121.300 0.090 0.000 2.392 36 W HA -0.233 4.424 4.660 -0.006 0.000 0.279 36 W C 2.004 178.579 176.519 0.093 0.000 1.225 36 W CA 1.102 58.520 57.345 0.121 0.000 1.233 36 W CB -0.680 28.924 29.460 0.240 0.000 1.122 36 W HN 0.246 nan 8.180 nan 0.000 0.561 37 Q N 0.126 119.329 119.800 -0.995 0.000 2.245 37 Q HA -0.148 4.187 4.340 -0.008 0.000 0.201 37 Q C 2.303 178.021 176.000 -0.469 0.000 0.955 37 Q CA 1.598 56.780 55.803 -1.035 0.000 0.870 37 Q CB -0.745 27.371 28.738 -1.038 0.000 0.945 37 Q HN 0.329 nan 8.270 nan 0.000 0.461 38 H N -1.094 117.788 119.070 -0.313 0.000 2.353 38 H HA -0.092 4.459 4.556 -0.008 0.000 0.300 38 H C 1.913 177.146 175.328 -0.159 0.000 1.090 38 H CA 1.741 57.664 56.048 -0.209 0.000 1.327 38 H CB 0.239 29.875 29.762 -0.210 0.000 1.383 38 H HN 0.174 nan 8.280 nan 0.000 0.508 39 V N 1.019 120.945 119.914 0.020 0.000 2.307 39 V HA -0.216 3.899 4.120 -0.008 0.000 0.245 39 V C 2.856 178.964 176.094 0.023 0.000 1.045 39 V CA 1.459 63.781 62.300 0.036 0.000 1.024 39 V CB -0.962 30.924 31.823 0.105 0.000 0.651 39 V HN 0.442 nan 8.190 nan 0.000 0.449 40 A N -0.018 122.796 122.820 -0.009 0.000 1.902 40 A HA -0.261 4.055 4.320 -0.008 0.000 0.217 40 A C 1.973 179.522 177.584 -0.058 0.000 1.181 40 A CA 2.113 54.146 52.037 -0.007 0.000 0.623 40 A CB -0.628 18.329 19.000 -0.072 0.000 0.818 40 A HN 0.539 nan 8.150 nan 0.000 0.443 41 D N -0.064 120.261 120.400 -0.125 0.000 2.144 41 D HA -0.003 4.632 4.640 -0.008 0.000 0.200 41 D C 2.182 178.453 176.300 -0.049 0.000 0.978 41 D CA 1.420 55.357 54.000 -0.105 0.000 0.833 41 D CB -0.378 40.327 40.800 -0.159 0.000 0.961 41 D HN 0.429 nan 8.370 nan 0.000 0.470 42 A N 0.393 123.195 122.820 -0.030 0.000 1.969 42 A HA -0.061 4.254 4.320 -0.008 0.000 0.218 42 A C 2.319 179.909 177.584 0.010 0.000 1.169 42 A CA 0.691 52.726 52.037 -0.003 0.000 0.635 42 A CB -0.573 18.428 19.000 0.002 0.000 0.810 42 A HN 0.193 nan 8.150 nan 0.000 0.445 43 L N -1.267 119.965 121.223 0.015 0.000 2.109 43 L HA -0.117 4.219 4.340 -0.008 0.000 0.207 43 L C 2.740 179.622 176.870 0.020 0.000 1.086 43 L CA 1.129 55.984 54.840 0.026 0.000 0.760 43 L CB -0.429 41.654 42.059 0.040 0.000 0.910 43 L HN 0.395 nan 8.230 nan 0.000 0.437 44 M N -0.956 118.650 119.600 0.010 0.000 2.296 44 M HA -0.149 4.326 4.480 -0.008 0.000 0.265 44 M C 2.181 178.487 176.300 0.009 0.000 1.064 44 M CA 1.418 56.725 55.300 0.011 0.000 1.109 44 M CB -0.548 32.052 32.600 0.001 0.000 1.396 44 M HN 0.212 nan 8.290 nan 0.000 0.430 45 T N 1.105 115.663 114.554 0.005 0.000 2.737 45 T HA -0.216 4.130 4.350 -0.008 0.000 0.269 45 T C 1.701 176.412 174.700 0.017 0.000 1.040 45 T CA 1.721 63.827 62.100 0.009 0.000 1.142 45 T CB -0.243 68.631 68.868 0.011 0.000 0.861 45 T HN 0.641 nan 8.240 nan 0.000 0.456 46 Q N -0.287 119.526 119.800 0.022 0.000 2.317 46 Q HA 0.331 4.666 4.340 -0.008 0.000 0.220 46 Q C 0.194 176.207 176.000 0.023 0.000 0.873 46 Q CA 0.112 55.930 55.803 0.026 0.000 0.936 46 Q CB 0.346 29.106 28.738 0.037 0.000 1.105 46 Q HN 0.374 nan 8.270 nan 0.000 0.520 47 L N 0.609 121.847 121.223 0.024 0.000 2.445 47 L HA 0.377 4.712 4.340 -0.008 0.000 0.262 47 L C 0.269 177.163 176.870 0.041 0.000 0.974 47 L CA -0.619 54.238 54.840 0.028 0.000 0.822 47 L CB 2.410 44.483 42.059 0.024 0.000 1.339 47 L HN -0.094 nan 8.230 nan 0.000 0.409 48 S N -1.008 114.725 115.700 0.056 0.000 2.414 48 S HA -0.073 4.392 4.470 -0.008 0.000 0.227 48 S C 0.161 174.840 174.600 0.132 0.000 1.022 48 S CA 0.871 59.115 58.200 0.074 0.000 0.958 48 S CB -0.202 63.035 63.200 0.062 0.000 0.797 48 S HN 0.591 nan 8.310 nan 0.000 0.493 49 H N 0.663 119.743 119.070 0.016 0.000 2.646 49 H HA 0.644 5.195 4.556 -0.008 0.000 0.328 49 H C -1.383 173.969 175.328 0.040 0.000 0.998 49 H CA -0.606 55.459 56.048 0.027 0.000 1.225 49 H CB 0.689 30.459 29.762 0.013 0.000 1.457 49 H HN -0.133 nan 8.280 nan 0.000 0.505 50 V N 6.548 126.330 119.914 -0.220 0.000 2.709 50 V HA 0.526 4.642 4.120 -0.008 0.000 0.308 50 V C -0.460 175.541 176.094 -0.156 0.000 1.062 50 V CA -0.603 61.605 62.300 -0.155 0.000 0.901 50 V CB 1.777 33.599 31.823 -0.003 0.000 1.003 50 V HN 0.731 nan 8.190 nan 0.000 0.425 51 V N 2.643 122.500 119.914 -0.096 0.000 3.158 51 V HA 0.932 5.047 4.120 -0.008 0.000 0.311 51 V C -1.110 175.027 176.094 0.071 0.000 1.181 51 V CA -0.908 61.382 62.300 -0.016 0.000 1.054 51 V CB 2.210 34.003 31.823 -0.050 0.000 1.085 51 V HN 0.805 nan 8.190 nan 0.000 0.446 52 V N 1.676 121.614 119.914 0.041 0.000 2.709 52 V HA 0.534 4.649 4.120 -0.008 0.000 0.308 52 V C -0.615 175.410 176.094 -0.116 0.000 1.062 52 V CA -0.510 61.778 62.300 -0.020 0.000 0.901 52 V CB 1.593 33.320 31.823 -0.160 0.000 1.003 52 V HN 1.180 nan 8.190 nan 0.000 0.425 53 N N 5.203 123.839 118.700 -0.107 0.000 2.439 53 N HA 0.681 5.416 4.740 -0.008 0.000 0.249 53 N C -0.621 174.708 175.510 -0.301 0.000 1.003 53 N CA 0.137 53.099 53.050 -0.148 0.000 0.942 53 N CB 1.377 39.826 38.487 -0.063 0.000 1.115 53 N HN 0.951 nan 8.380 nan 0.000 0.505 54 A N 3.661 126.244 122.820 -0.395 0.000 2.486 54 A HA 0.420 4.736 4.320 -0.008 0.000 0.300 54 A C -0.381 176.975 177.584 -0.379 0.000 1.048 54 A CA -0.737 50.942 52.037 -0.598 0.000 0.696 54 A CB 1.363 19.621 19.000 -1.237 0.000 1.278 54 A HN 0.809 nan 8.150 nan 0.000 0.405 55 N N 0.217 118.727 118.700 -0.316 0.000 2.143 55 N HA 0.160 4.895 4.740 -0.008 0.000 0.222 55 N C -0.413 174.980 175.510 -0.194 0.000 1.264 55 N CA 0.301 53.226 53.050 -0.209 0.000 0.897 55 N CB 0.926 39.314 38.487 -0.165 0.000 1.092 55 N HN 0.669 nan 8.380 nan 0.000 0.516 56 R N -0.696 119.673 120.500 -0.220 0.000 2.771 56 R HA 0.325 4.660 4.340 -0.008 0.000 0.274 56 R C -0.615 175.609 176.300 -0.128 0.000 0.987 56 R CA -0.670 55.273 56.100 -0.263 0.000 0.908 56 R CB 1.300 31.402 30.300 -0.330 0.000 1.213 56 R HN 0.187 nan 8.270 nan 0.000 0.468 57 H N 0.199 119.306 119.070 0.063 0.000 2.741 57 H HA -0.200 4.352 4.556 -0.007 0.000 0.305 57 H C 0.675 176.110 175.328 0.179 0.000 1.169 57 H CA 0.427 56.547 56.048 0.120 0.000 1.144 57 H CB -1.261 28.589 29.762 0.146 0.000 1.397 57 H HN 0.603 nan 8.280 nan 0.000 0.409 58 Q N 0.140 120.015 119.800 0.127 0.000 2.077 58 Q HA -0.212 4.124 4.340 -0.008 0.000 0.206 58 Q C 2.649 178.724 176.000 0.125 0.000 0.989 58 Q CA 2.523 58.375 55.803 0.082 0.000 0.853 58 Q CB -0.145 28.585 28.738 -0.015 0.000 0.907 58 Q HN 0.871 nan 8.270 nan 0.000 0.418 59 E N 0.742 121.004 120.200 0.104 0.000 2.130 59 E HA -0.202 4.144 4.350 -0.008 0.000 0.196 59 E C 1.706 178.365 176.600 0.097 0.000 0.998 59 E CA 1.673 58.126 56.400 0.088 0.000 0.806 59 E CB -0.766 28.977 29.700 0.071 0.000 0.738 59 E HN 0.323 nan 8.360 nan 0.000 0.459 60 I N -0.378 120.259 120.570 0.112 0.000 2.202 60 I HA -0.148 4.017 4.170 -0.008 0.000 0.242 60 I C 2.531 178.668 176.117 0.033 0.000 1.091 60 I CA 1.169 62.497 61.300 0.047 0.000 1.368 60 I CB -1.502 36.490 38.000 -0.013 0.000 1.058 60 I HN 0.333 nan 8.210 nan 0.000 0.410 61 Y N 1.671 121.963 120.300 -0.014 0.000 2.207 61 Y HA -0.236 4.310 4.550 -0.007 0.000 0.287 61 Y C 2.781 178.681 175.900 0.001 0.000 1.156 61 Y CA 1.421 59.428 58.100 -0.155 0.000 1.182 61 Y CB -0.689 37.483 38.460 -0.479 0.000 0.979 61 Y HN 0.308 nan 8.280 nan 0.000 0.521 62 Q N -0.690 119.205 119.800 0.157 0.000 2.364 62 Q HA -0.094 4.242 4.340 -0.008 0.000 0.207 62 Q C 2.361 178.445 176.000 0.140 0.000 0.970 62 Q CA 0.734 56.615 55.803 0.130 0.000 0.888 62 Q CB -0.213 28.577 28.738 0.087 0.000 0.951 62 Q HN 0.529 nan 8.270 nan 0.000 0.469 63 A N 1.030 123.934 122.820 0.141 0.000 2.067 63 A HA -0.124 4.192 4.320 -0.008 0.000 0.219 63 A C 2.090 179.747 177.584 0.121 0.000 1.158 63 A CA 1.418 53.520 52.037 0.109 0.000 0.661 63 A CB -0.254 18.793 19.000 0.080 0.000 0.801 63 A HN 0.378 nan 8.150 nan 0.000 0.452 64 S N -2.066 113.750 115.700 0.193 0.000 2.631 64 S HA 0.390 4.856 4.470 -0.008 0.000 0.217 64 S C 1.337 176.019 174.600 0.137 0.000 0.958 64 S CA 0.944 59.233 58.200 0.147 0.000 0.920 64 S CB -0.301 62.971 63.200 0.120 0.000 0.776 64 S HN 1.827 nan 8.310 nan 0.000 0.517 65 G N 0.732 109.618 108.800 0.144 0.000 2.176 65 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.253 65 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.253 65 G C -0.067 174.912 174.900 0.131 0.000 0.979 65 G CA 0.251 45.419 45.100 0.114 0.000 0.641 65 G HN 0.532 nan 8.290 nan 0.000 0.530 66 L N 0.189 121.524 121.223 0.186 0.000 2.399 66 L HA 0.410 4.745 4.340 -0.008 0.000 0.266 66 L C 1.144 178.095 176.870 0.135 0.000 1.114 66 L CA -0.812 54.135 54.840 0.178 0.000 0.804 66 L CB 1.049 43.270 42.059 0.270 0.000 1.146 66 L HN 0.141 nan 8.230 nan 0.000 0.451 67 K N 1.353 121.817 120.400 0.105 0.000 2.447 67 K HA 0.184 4.500 4.320 -0.008 0.000 0.281 67 K C -1.037 175.586 176.600 0.039 0.000 1.031 67 K CA -0.285 56.048 56.287 0.077 0.000 1.019 67 K CB 0.659 33.215 32.500 0.093 0.000 0.918 67 K HN 0.306 nan 8.250 nan 0.000 0.476 68 V N 6.957 126.877 119.914 0.010 0.000 2.394 68 V HA 0.334 4.449 4.120 -0.008 0.000 0.282 68 V C 0.090 176.152 176.094 -0.054 0.000 1.031 68 V CA -0.658 61.609 62.300 -0.055 0.000 0.881 68 V CB 1.150 32.930 31.823 -0.071 0.000 0.982 68 V HN 0.655 nan 8.190 nan 0.000 0.451 69 I N 4.610 125.135 120.570 -0.075 0.000 2.362 69 I HA 0.437 4.602 4.170 -0.008 0.000 0.289 69 I C 0.102 176.163 176.117 -0.092 0.000 0.994 69 I CA -0.400 60.867 61.300 -0.055 0.000 1.158 69 I CB 1.716 39.704 38.000 -0.020 0.000 1.315 69 I HN 0.628 nan 8.210 nan 0.000 0.451 70 E N 4.467 124.618 120.200 -0.082 0.000 2.214 70 E HA 0.268 4.614 4.350 -0.008 0.000 0.274 70 E C -1.158 175.392 176.600 -0.084 0.000 0.977 70 E CA -0.960 55.381 56.400 -0.099 0.000 0.827 70 E CB 1.327 30.972 29.700 -0.092 0.000 1.130 70 E HN 0.388 nan 8.360 nan 0.000 0.394 71 D N 1.369 121.712 120.400 -0.094 0.000 2.423 71 D HA -0.007 4.629 4.640 -0.008 0.000 0.238 71 D C 0.125 176.375 176.300 -0.084 0.000 1.142 71 D CA 0.094 54.044 54.000 -0.085 0.000 0.884 71 D CB 0.634 41.379 40.800 -0.091 0.000 1.199 71 D HN 0.360 nan 8.370 nan 0.000 0.438 72 S N 0.952 116.605 115.700 -0.079 0.000 2.576 72 S HA -0.029 4.436 4.470 -0.008 0.000 0.272 72 S C 1.367 175.885 174.600 -0.136 0.000 1.352 72 S CA -0.774 57.371 58.200 -0.092 0.000 1.021 72 S CB 0.477 63.632 63.200 -0.076 0.000 0.887 72 S HN 0.593 nan 8.310 nan 0.000 0.542 73 L N 1.323 122.469 121.223 -0.130 0.000 2.353 73 L HA 0.028 4.364 4.340 -0.008 0.000 0.220 73 L C 2.373 179.112 176.870 -0.217 0.000 1.133 73 L CA 1.426 56.180 54.840 -0.143 0.000 0.798 73 L CB -1.013 40.982 42.059 -0.107 0.000 0.922 73 L HN 0.912 nan 8.230 nan 0.000 0.445 74 A N 0.199 122.830 122.820 -0.315 0.000 1.986 74 A HA -0.307 4.009 4.320 -0.008 0.000 0.220 74 A C 1.226 178.427 177.584 -0.639 0.000 1.171 74 A CA 1.503 53.187 52.037 -0.588 0.000 0.640 74 A CB -0.662 17.746 19.000 -0.986 0.000 0.811 74 A HN 0.792 nan 8.150 nan 0.000 0.451 75 D N -3.369 116.777 120.400 -0.424 0.000 2.699 75 D HA -0.168 4.467 4.640 -0.008 0.000 0.239 75 D C -0.792 175.377 176.300 -0.219 0.000 1.136 75 D CA 0.458 54.302 54.000 -0.260 0.000 0.668 75 D CB -1.893 38.796 40.800 -0.185 0.000 1.060 75 D HN 0.432 nan 8.370 nan 0.000 0.429 76 Y N -0.096 120.156 120.300 -0.080 0.000 2.379 76 Y HA 0.366 4.913 4.550 -0.006 0.000 0.337 76 Y C -1.187 174.660 175.900 -0.089 0.000 1.238 76 Y CA -1.655 56.392 58.100 -0.087 0.000 1.405 76 Y CB 0.038 38.440 38.460 -0.098 0.000 1.310 76 Y HN 0.069 nan 8.280 nan 0.000 0.569 77 P HA 0.372 nan 4.420 nan 0.000 0.284 77 P C 0.064 177.354 177.300 -0.017 0.000 1.253 77 P CA 0.139 63.248 63.100 0.015 0.000 0.800 77 P CB 1.481 33.180 31.700 -0.001 0.000 0.961 78 G N 4.165 112.944 108.800 -0.035 0.000 2.760 78 G HA2 -0.168 3.787 3.960 -0.008 0.000 0.246 78 G HA3 -0.168 3.787 3.960 -0.008 0.000 0.246 78 G C -2.137 172.714 174.900 -0.082 0.000 1.359 78 G CA -0.381 44.687 45.100 -0.054 0.000 0.861 78 G HN 0.305 nan 8.290 nan 0.000 0.541 79 P HA 0.019 nan 4.420 nan 0.000 0.218 79 P C 2.285 179.455 177.300 -0.217 0.000 1.149 79 P CA 1.157 64.171 63.100 -0.142 0.000 0.817 79 P CB -0.007 31.613 31.700 -0.132 0.000 0.785 80 L N -1.094 119.999 121.223 -0.217 0.000 2.131 80 L HA -0.179 4.157 4.340 -0.008 0.000 0.210 80 L C 2.420 179.127 176.870 -0.271 0.000 1.092 80 L CA 1.416 56.071 54.840 -0.309 0.000 0.759 80 L CB -1.108 40.759 42.059 -0.320 0.000 0.903 80 L HN -0.021 nan 8.230 nan 0.000 0.435 81 A N 0.382 123.106 122.820 -0.160 0.000 1.933 81 A HA -0.114 4.201 4.320 -0.008 0.000 0.218 81 A C 2.416 179.934 177.584 -0.110 0.000 1.175 81 A CA 1.702 53.698 52.037 -0.069 0.000 0.628 81 A CB -1.107 17.908 19.000 0.025 0.000 0.814 81 A HN 0.435 nan 8.150 nan 0.000 0.444 82 G N -0.756 107.952 108.800 -0.154 0.000 2.402 82 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.216 82 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.216 82 G C 1.644 176.413 174.900 -0.218 0.000 1.162 82 G CA 1.087 46.093 45.100 -0.157 0.000 0.777 82 G HN 0.458 nan 8.290 nan 0.000 0.539 83 M N -0.373 118.977 119.600 -0.417 0.000 2.086 83 M HA 0.004 4.479 4.480 -0.008 0.000 0.261 83 M C 2.457 178.571 176.300 -0.309 0.000 1.067 83 M CA 1.081 55.980 55.300 -0.668 0.000 1.116 83 M CB -0.363 31.631 32.600 -1.010 0.000 1.348 83 M HN 0.277 nan 8.290 nan 0.000 0.407 84 L N -0.099 120.968 121.223 -0.260 0.000 2.046 84 L HA -0.107 4.228 4.340 -0.008 0.000 0.208 84 L C 2.381 179.185 176.870 -0.110 0.000 1.077 84 L CA 1.839 56.576 54.840 -0.171 0.000 0.747 84 L CB -0.654 41.317 42.059 -0.146 0.000 0.896 84 L HN 0.128 nan 8.230 nan 0.000 0.432 85 S N -1.039 114.609 115.700 -0.088 0.000 2.368 85 S HA -0.160 4.306 4.470 -0.008 0.000 0.225 85 S C 1.953 176.517 174.600 -0.060 0.000 1.030 85 S CA 1.416 59.581 58.200 -0.058 0.000 0.999 85 S CB -0.441 62.725 63.200 -0.056 0.000 0.844 85 S HN 0.363 nan 8.310 nan 0.000 0.459 86 V N 2.266 122.138 119.914 -0.071 0.000 2.295 86 V HA -0.199 3.916 4.120 -0.008 0.000 0.246 86 V C 2.214 178.195 176.094 -0.189 0.000 1.049 86 V CA 1.748 64.006 62.300 -0.071 0.000 1.024 86 V CB -0.680 31.155 31.823 0.019 0.000 0.648 86 V HN 0.499 nan 8.190 nan 0.000 0.447 87 M N -0.777 118.630 119.600 -0.320 0.000 2.213 87 M HA -0.234 4.242 4.480 -0.008 0.000 0.263 87 M C 2.210 178.470 176.300 -0.066 0.000 1.062 87 M CA 1.690 56.789 55.300 -0.335 0.000 1.105 87 M CB -0.461 31.967 32.600 -0.286 0.000 1.385 87 M HN 0.372 nan 8.290 nan 0.000 0.417 88 Q N -0.098 119.674 119.800 -0.048 0.000 2.378 88 Q HA -0.101 4.235 4.340 -0.008 0.000 0.205 88 Q C 1.235 177.248 176.000 0.023 0.000 0.954 88 Q CA 0.835 56.637 55.803 -0.002 0.000 0.901 88 Q CB 0.203 28.936 28.738 -0.008 0.000 0.981 88 Q HN 0.622 nan 8.270 nan 0.000 0.483 89 Q N -0.668 119.149 119.800 0.028 0.000 2.189 89 Q HA 0.138 4.473 4.340 -0.008 0.000 0.223 89 Q C -0.499 175.563 176.000 0.104 0.000 0.828 89 Q CA 0.088 55.922 55.803 0.051 0.000 0.967 89 Q CB 1.212 29.968 28.738 0.030 0.000 1.139 89 Q HN 0.056 nan 8.270 nan 0.000 0.497 90 E N 0.296 120.592 120.200 0.160 0.000 2.314 90 E HA 0.556 4.902 4.350 -0.008 0.000 0.272 90 E C -1.144 175.642 176.600 0.309 0.000 0.884 90 E CA -0.403 56.160 56.400 0.272 0.000 0.753 90 E CB 2.132 32.108 29.700 0.460 0.000 1.213 90 E HN 0.149 nan 8.360 nan 0.000 0.432 91 A N 0.920 123.866 122.820 0.211 0.000 2.240 91 A HA 0.862 5.178 4.320 -0.008 0.000 0.292 91 A C 0.384 178.026 177.584 0.097 0.000 1.121 91 A CA 0.290 52.413 52.037 0.143 0.000 0.851 91 A CB 0.450 19.490 19.000 0.067 0.000 1.167 91 A HN 0.772 nan 8.150 nan 0.000 0.503 92 G N -1.070 107.745 108.800 0.025 0.000 2.784 92 G HA2 -0.021 3.934 3.960 -0.008 0.000 0.686 92 G HA3 -0.021 3.934 3.960 -0.008 0.000 0.686 92 G C -0.185 174.609 174.900 -0.177 0.000 1.156 92 G CA 0.099 45.148 45.100 -0.085 0.000 0.757 92 G HN 0.707 nan 8.290 nan 0.000 0.642 93 E N -0.487 119.612 120.200 -0.168 0.000 2.318 93 E HA 0.142 4.488 4.350 -0.008 0.000 0.193 93 E C 0.160 176.466 176.600 -0.490 0.000 0.998 93 E CA 0.702 56.954 56.400 -0.247 0.000 0.859 93 E CB 0.431 30.029 29.700 -0.171 0.000 0.812 93 E HN 0.515 nan 8.360 nan 0.000 0.492 94 W N -0.236 120.876 121.300 -0.312 0.000 2.936 94 W HA 0.478 5.134 4.660 -0.007 0.000 0.338 94 W C -0.917 175.213 176.519 -0.649 0.000 1.121 94 W CA -0.711 56.477 57.345 -0.262 0.000 1.209 94 W CB 1.119 30.498 29.460 -0.135 0.000 1.420 94 W HN -0.230 nan 8.180 nan 0.000 0.516 95 F N 2.959 123.000 119.950 0.152 0.000 2.565 95 F HA 0.531 5.054 4.527 -0.007 0.000 0.313 95 F C -0.610 175.066 175.800 -0.206 0.000 1.091 95 F CA -1.175 56.715 58.000 -0.184 0.000 0.915 95 F CB 1.563 40.221 39.000 -0.569 0.000 1.208 95 F HN -0.051 nan 8.300 nan 0.000 0.453 96 L N 4.399 125.558 121.223 -0.108 0.000 2.324 96 L HA 0.592 4.927 4.340 -0.008 0.000 0.274 96 L C -1.487 175.317 176.870 -0.109 0.000 1.012 96 L CA -0.498 54.326 54.840 -0.026 0.000 0.859 96 L CB -0.207 41.867 42.059 0.025 0.000 1.224 96 L HN 0.340 nan 8.230 nan 0.000 0.429 97 F N 3.953 124.016 119.950 0.188 0.000 2.375 97 F HA 0.589 5.112 4.527 -0.007 0.000 0.333 97 F C 0.618 176.486 175.800 0.114 0.000 1.104 97 F CA -0.076 58.006 58.000 0.137 0.000 1.149 97 F CB 1.286 40.350 39.000 0.105 0.000 1.190 97 F HN 0.554 nan 8.300 nan 0.000 0.533 98 C N 5.183 124.664 119.300 0.302 0.000 2.811 98 C HA 0.530 4.986 4.460 -0.008 0.000 0.352 98 C C -2.589 172.514 174.990 0.188 0.000 1.098 98 C CA -1.698 57.445 59.018 0.210 0.000 1.295 98 C CB 1.616 29.451 27.740 0.157 0.000 1.758 98 C HN 0.591 nan 8.230 nan 0.000 0.488 99 P HA 0.168 nan 4.420 nan 0.000 0.272 99 P C 0.797 178.181 177.300 0.141 0.000 1.240 99 P CA 0.022 63.200 63.100 0.130 0.000 0.791 99 P CB 0.371 32.136 31.700 0.108 0.000 0.978 100 C N -1.103 118.288 119.300 0.151 0.000 2.539 100 C HA 0.084 4.540 4.460 -0.008 0.000 0.271 100 C C 1.171 176.248 174.990 0.145 0.000 1.412 100 C CA 0.345 59.486 59.018 0.206 0.000 1.729 100 C CB -2.018 25.888 27.740 0.278 0.000 1.739 100 C HN 0.540 nan 8.230 nan 0.000 0.570 101 D N 0.474 120.929 120.400 0.093 0.000 2.424 101 D HA 0.063 4.699 4.640 -0.008 0.000 0.220 101 D C 0.454 176.754 176.300 0.000 0.000 1.150 101 D CA 0.261 54.288 54.000 0.045 0.000 0.831 101 D CB -0.631 40.203 40.800 0.057 0.000 0.981 101 D HN 0.578 nan 8.370 nan 0.000 0.500 102 T N -1.448 113.102 114.554 -0.006 0.000 3.331 102 T HA 0.351 4.696 4.350 -0.008 0.000 0.381 102 T C -2.115 172.494 174.700 -0.151 0.000 1.656 102 T CA -1.385 60.691 62.100 -0.041 0.000 1.453 102 T CB 1.735 70.633 68.868 0.049 0.000 1.066 102 T HN -0.206 nan 8.240 nan 0.000 0.655 103 P HA 0.039 nan 4.420 nan 0.000 0.236 103 P C -0.002 177.000 177.300 -0.498 0.000 1.177 103 P CA 0.322 63.133 63.100 -0.482 0.000 0.773 103 P CB -0.105 31.081 31.700 -0.857 0.000 0.878 104 Y N 0.599 120.834 120.300 -0.109 0.000 2.571 104 Y HA 0.247 4.792 4.550 -0.007 0.000 0.275 104 Y C 1.480 177.242 175.900 -0.230 0.000 1.179 104 Y CA -1.733 56.287 58.100 -0.134 0.000 1.242 104 Y CB -1.138 37.241 38.460 -0.135 0.000 1.126 104 Y HN -0.078 nan 8.280 nan 0.000 0.524 105 I N 0.790 121.261 120.570 -0.164 0.000 2.815 105 I HA 0.165 4.331 4.170 -0.008 0.000 0.291 105 I C -2.228 173.793 176.117 -0.160 0.000 1.209 105 I CA -1.798 59.312 61.300 -0.316 0.000 1.431 105 I CB 0.231 38.132 38.000 -0.165 0.000 1.351 105 I HN -0.089 nan 8.210 nan 0.000 0.585 106 P HA 0.295 nan 4.420 nan 0.000 0.282 106 P C -2.317 175.036 177.300 0.088 0.000 1.259 106 P CA -1.844 61.282 63.100 0.043 0.000 0.826 106 P CB 0.600 32.456 31.700 0.260 0.000 1.064 107 P HA -0.053 nan 4.420 nan 0.000 0.242 107 P C 0.357 177.727 177.300 0.117 0.000 1.197 107 P CA 1.026 64.176 63.100 0.084 0.000 0.765 107 P CB -0.102 31.632 31.700 0.056 0.000 0.936 108 D N -1.164 119.354 120.400 0.196 0.000 2.424 108 D HA -0.005 4.630 4.640 -0.008 0.000 0.220 108 D C 1.491 177.974 176.300 0.304 0.000 1.150 108 D CA -0.487 53.644 54.000 0.218 0.000 0.831 108 D CB -0.582 40.356 40.800 0.230 0.000 0.981 108 D HN -0.026 nan 8.370 nan 0.000 0.500 109 L N 1.603 122.986 121.223 0.266 0.000 1.970 109 L HA -0.064 4.272 4.340 -0.008 0.000 0.212 109 L C 2.302 179.305 176.870 0.221 0.000 1.071 109 L CA 2.428 57.415 54.840 0.246 0.000 0.751 109 L CB -0.959 41.157 42.059 0.095 0.000 0.889 109 L HN 0.118 nan 8.230 nan 0.000 0.432 110 A N -0.701 122.195 122.820 0.128 0.000 1.902 110 A HA -0.059 4.256 4.320 -0.008 0.000 0.217 110 A C 2.425 180.052 177.584 0.072 0.000 1.181 110 A CA 1.902 53.984 52.037 0.075 0.000 0.623 110 A CB -1.237 17.783 19.000 0.033 0.000 0.818 110 A HN 0.616 nan 8.150 nan 0.000 0.443 111 A N -0.290 122.583 122.820 0.087 0.000 1.902 111 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 111 A C 2.257 179.893 177.584 0.087 0.000 1.181 111 A CA 1.818 53.894 52.037 0.065 0.000 0.623 111 A CB -0.451 18.583 19.000 0.056 0.000 0.818 111 A HN 0.567 nan 8.150 nan 0.000 0.443 112 R N -0.439 120.140 120.500 0.131 0.000 2.090 112 R HA 0.048 4.384 4.340 -0.008 0.000 0.228 112 R C 1.933 178.311 176.300 0.130 0.000 1.110 112 R CA 1.122 57.262 56.100 0.067 0.000 0.973 112 R CB -0.372 29.861 30.300 -0.113 0.000 0.869 112 R HN 0.488 nan 8.270 nan 0.000 0.440 113 L N 0.976 122.340 121.223 0.235 0.000 2.046 113 L HA -0.204 4.131 4.340 -0.008 0.000 0.208 113 L C 2.563 179.449 176.870 0.027 0.000 1.077 113 L CA 1.597 56.531 54.840 0.155 0.000 0.747 113 L CB -0.706 41.437 42.059 0.141 0.000 0.896 113 L HN 0.441 nan 8.230 nan 0.000 0.432 114 N N -0.779 117.911 118.700 -0.017 0.000 2.120 114 N HA -0.273 4.462 4.740 -0.008 0.000 0.188 114 N C 2.046 177.530 175.510 -0.044 0.000 1.024 114 N CA 1.098 54.078 53.050 -0.116 0.000 0.852 114 N CB -0.067 38.323 38.487 -0.162 0.000 1.003 114 N HN 0.442 nan 8.380 nan 0.000 0.424 115 H N 0.271 119.303 119.070 -0.063 0.000 2.423 115 H HA 0.005 4.556 4.556 -0.008 0.000 0.297 115 H C 0.869 176.176 175.328 -0.035 0.000 1.075 115 H CA 1.100 57.117 56.048 -0.050 0.000 1.342 115 H CB 0.428 30.163 29.762 -0.045 0.000 1.395 115 H HN 0.301 nan 8.280 nan 0.000 0.530 116 Q N 0.469 120.331 119.800 0.104 0.000 2.360 116 Q HA 0.021 4.357 4.340 -0.008 0.000 0.202 116 Q C 2.111 178.182 176.000 0.119 0.000 0.915 116 Q CA -0.031 55.831 55.803 0.098 0.000 0.943 116 Q CB 0.185 28.988 28.738 0.109 0.000 1.064 116 Q HN 0.469 nan 8.270 nan 0.000 0.511 117 R N 1.655 122.175 120.500 0.034 0.000 2.115 117 R HA -0.072 4.264 4.340 -0.008 0.000 0.230 117 R C 0.074 176.471 176.300 0.162 0.000 1.111 117 R CA 0.699 56.825 56.100 0.044 0.000 0.976 117 R CB 0.118 30.391 30.300 -0.046 0.000 0.870 117 R HN -0.007 nan 8.270 nan 0.000 0.445 118 K N 0.885 121.323 120.400 0.064 0.000 3.311 118 K HA -0.231 4.085 4.320 -0.008 0.000 0.270 118 K C -0.672 175.973 176.600 0.076 0.000 0.927 118 K CA 0.962 57.272 56.287 0.038 0.000 0.706 118 K CB -1.311 31.191 32.500 0.003 0.000 1.418 118 K HN 0.574 nan 8.250 nan 0.000 0.459 119 D N -3.632 116.817 120.400 0.081 0.000 2.792 119 D HA -0.232 4.403 4.640 -0.008 0.000 0.192 119 D C 0.205 176.592 176.300 0.144 0.000 1.007 119 D CA 1.592 55.654 54.000 0.104 0.000 1.020 119 D CB -0.745 40.094 40.800 0.065 0.000 1.089 119 D HN 0.708 nan 8.370 nan 0.000 0.438 120 A N 0.509 123.435 122.820 0.177 0.000 2.407 120 A HA 0.482 4.798 4.320 -0.008 0.000 0.248 120 A C -1.053 176.662 177.584 0.219 0.000 1.082 120 A CA -0.514 51.631 52.037 0.180 0.000 0.785 120 A CB 0.497 19.617 19.000 0.200 0.000 1.020 120 A HN 0.038 nan 8.150 nan 0.000 0.489 121 P HA 0.107 nan 4.420 nan 0.000 0.240 121 P C -0.294 177.156 177.300 0.249 0.000 1.190 121 P CA 0.649 63.857 63.100 0.181 0.000 0.781 121 P CB 0.081 31.822 31.700 0.068 0.000 0.931 122 V N 0.025 120.072 119.914 0.222 0.000 2.932 122 V HA 0.436 4.551 4.120 -0.008 0.000 0.307 122 V C -0.247 175.919 176.094 0.121 0.000 1.147 122 V CA -1.020 61.436 62.300 0.260 0.000 0.951 122 V CB 2.461 34.451 31.823 0.279 0.000 1.031 122 V HN -0.074 nan 8.190 nan 0.000 0.426 123 V N 0.275 120.255 119.914 0.111 0.000 3.078 123 V HA 0.958 5.073 4.120 -0.008 0.000 0.311 123 V C -1.282 174.887 176.094 0.125 0.000 1.138 123 V CA -0.753 61.447 62.300 -0.167 0.000 1.007 123 V CB 1.851 33.459 31.823 -0.358 0.000 1.045 123 V HN 1.265 nan 8.190 nan 0.000 0.432 124 W N 0.632 121.928 121.300 -0.006 0.000 3.047 124 W HA 0.884 5.540 4.660 -0.007 0.000 0.341 124 W C -1.606 174.921 176.519 0.012 0.000 1.225 124 W CA -1.423 55.935 57.345 0.023 0.000 1.150 124 W CB 0.980 30.465 29.460 0.043 0.000 1.470 124 W HN 0.484 nan 8.180 nan 0.000 0.578 125 V N 3.071 123.060 119.914 0.124 0.000 2.530 125 V HA 0.129 4.245 4.120 -0.008 0.000 0.282 125 V C -0.051 176.110 176.094 0.111 0.000 1.048 125 V CA -0.030 62.178 62.300 -0.153 0.000 0.997 125 V CB 0.219 31.573 31.823 -0.782 0.000 0.987 125 V HN 0.633 nan 8.190 nan 0.000 0.477 126 H N 4.572 123.652 119.070 0.016 0.000 2.466 126 H HA 0.309 4.861 4.556 -0.008 0.000 0.338 126 H C -0.206 175.163 175.328 0.069 0.000 1.091 126 H CA -0.706 55.409 56.048 0.111 0.000 1.207 126 H CB 2.068 31.893 29.762 0.104 0.000 1.466 126 H HN 0.848 nan 8.280 nan 0.000 0.493 127 D N 2.215 122.591 120.400 -0.039 0.000 2.363 127 D HA 0.148 4.784 4.640 -0.008 0.000 0.214 127 D C 1.416 177.843 176.300 0.211 0.000 1.093 127 D CA 0.507 54.565 54.000 0.096 0.000 0.837 127 D CB 0.469 41.343 40.800 0.123 0.000 0.948 127 D HN 0.879 nan 8.370 nan 0.000 0.507 128 G N -0.532 108.476 108.800 0.346 0.000 2.284 128 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.216 128 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.216 128 G C 0.947 176.039 174.900 0.320 0.000 1.009 128 G CA 0.529 45.838 45.100 0.348 0.000 0.625 128 G HN 0.415 nan 8.290 nan 0.000 0.501 129 E N 0.552 120.841 120.200 0.149 0.000 2.256 129 E HA 0.373 4.718 4.350 -0.008 0.000 0.198 129 E C 1.031 177.613 176.600 -0.030 0.000 0.908 129 E CA 1.422 57.877 56.400 0.092 0.000 0.915 129 E CB 0.098 29.840 29.700 0.071 0.000 0.890 129 E HN 1.101 nan 8.360 nan 0.000 0.484 130 R N -0.473 119.835 120.500 -0.321 0.000 2.710 130 R HA 0.499 4.834 4.340 -0.008 0.000 0.270 130 R C -1.158 174.755 176.300 -0.645 0.000 1.021 130 R CA -0.790 55.077 56.100 -0.388 0.000 0.889 130 R CB 0.815 30.967 30.300 -0.247 0.000 1.243 130 R HN 0.009 nan 8.270 nan 0.000 0.464 131 D N 1.297 121.538 120.400 -0.264 0.000 2.372 131 D HA 0.110 4.746 4.640 -0.008 0.000 0.243 131 D C -0.346 175.864 176.300 -0.150 0.000 1.121 131 D CA 0.265 54.292 54.000 0.046 0.000 0.898 131 D CB 0.834 41.777 40.800 0.238 0.000 1.202 131 D HN 0.447 nan 8.370 nan 0.000 0.428 132 H N 1.803 120.912 119.070 0.066 0.000 2.418 132 H HA 0.157 4.708 4.556 -0.008 0.000 0.238 132 H C -1.616 173.720 175.328 0.014 0.000 1.403 132 H CA -1.452 54.596 56.048 -0.001 0.000 1.419 132 H CB 1.411 31.142 29.762 -0.052 0.000 1.463 132 H HN 0.233 nan 8.280 nan 0.000 0.515 133 P HA -0.083 nan 4.420 nan 0.000 0.237 133 P C 1.406 178.652 177.300 -0.091 0.000 1.178 133 P CA 0.797 63.676 63.100 -0.368 0.000 0.766 133 P CB 0.007 31.328 31.700 -0.633 0.000 0.876 134 T N -3.497 111.055 114.554 -0.002 0.000 3.107 134 T HA 0.177 4.523 4.350 -0.008 0.000 0.249 134 T C 0.871 175.666 174.700 0.157 0.000 1.096 134 T CA -0.045 62.082 62.100 0.046 0.000 1.012 134 T CB -0.668 68.207 68.868 0.012 0.000 0.977 134 T HN 0.013 nan 8.240 nan 0.000 0.527 135 I N 2.511 123.192 120.570 0.186 0.000 2.313 135 I HA 0.614 4.779 4.170 -0.008 0.000 0.286 135 I C 0.061 176.314 176.117 0.227 0.000 1.091 135 I CA -0.696 60.716 61.300 0.187 0.000 1.216 135 I CB 0.352 38.411 38.000 0.098 0.000 1.434 135 I HN 0.258 nan 8.210 nan 0.000 0.487 136 A N 6.052 129.054 122.820 0.303 0.000 2.488 136 A HA 0.723 5.038 4.320 -0.008 0.000 0.298 136 A C -1.449 176.358 177.584 0.371 0.000 1.044 136 A CA -0.529 51.726 52.037 0.364 0.000 0.693 136 A CB 1.794 21.033 19.000 0.399 0.000 1.272 136 A HN 0.511 nan 8.150 nan 0.000 0.402 137 L N 2.961 124.371 121.223 0.312 0.000 2.272 137 L HA 0.753 5.088 4.340 -0.008 0.000 0.289 137 L C -1.163 175.993 176.870 0.477 0.000 1.032 137 L CA -0.147 54.886 54.840 0.321 0.000 0.810 137 L CB 1.320 43.484 42.059 0.174 0.000 1.205 137 L HN 0.438 nan 8.230 nan 0.000 0.422 138 V N 5.693 125.950 119.914 0.571 0.000 2.531 138 V HA 0.415 4.531 4.120 -0.008 0.000 0.301 138 V C -0.099 176.197 176.094 0.336 0.000 1.034 138 V CA -0.855 61.745 62.300 0.501 0.000 0.865 138 V CB 1.733 33.895 31.823 0.565 0.000 0.995 138 V HN 0.848 nan 8.190 nan 0.000 0.424 139 N N 2.804 121.429 118.700 -0.125 0.000 2.530 139 N HA 0.150 4.886 4.740 -0.008 0.000 0.277 139 N C 1.198 176.556 175.510 -0.254 0.000 1.168 139 N CA -0.438 52.123 53.050 -0.814 0.000 0.979 139 N CB 1.378 39.222 38.487 -1.071 0.000 1.141 139 N HN 0.654 nan 8.380 nan 0.000 0.459 140 R N 3.128 123.482 120.500 -0.244 0.000 2.178 140 R HA -0.229 4.107 4.340 -0.008 0.000 0.257 140 R C 1.777 178.061 176.300 -0.026 0.000 1.163 140 R CA 2.389 58.474 56.100 -0.026 0.000 0.981 140 R CB -0.631 29.613 30.300 -0.093 0.000 0.878 140 R HN 0.718 nan 8.270 nan 0.000 0.454 141 A N 0.025 122.789 122.820 -0.092 0.000 2.125 141 A HA -0.083 4.233 4.320 -0.008 0.000 0.219 141 A C 1.840 179.430 177.584 0.010 0.000 1.156 141 A CA 1.108 53.120 52.037 -0.041 0.000 0.671 141 A CB -0.396 18.567 19.000 -0.061 0.000 0.794 141 A HN 0.297 nan 8.150 nan 0.000 0.459 142 I N 0.150 120.742 120.570 0.037 0.000 2.493 142 I HA -0.183 3.983 4.170 -0.008 0.000 0.254 142 I C 2.260 178.447 176.117 0.116 0.000 1.160 142 I CA 1.412 62.784 61.300 0.120 0.000 1.445 142 I CB -1.252 36.858 38.000 0.184 0.000 1.086 142 I HN 0.629 nan 8.210 nan 0.000 0.433 143 E N 1.722 121.958 120.200 0.060 0.000 2.049 143 E HA -0.227 4.118 4.350 -0.008 0.000 0.198 143 E C -0.642 175.971 176.600 0.021 0.000 1.007 143 E CA 1.903 58.316 56.400 0.022 0.000 0.809 143 E CB -0.696 29.015 29.700 0.018 0.000 0.749 143 E HN 0.249 nan 8.360 nan 0.000 0.450 144 P HA -0.128 nan 4.420 nan 0.000 0.218 144 P C 1.571 178.906 177.300 0.058 0.000 1.149 144 P CA 0.814 63.934 63.100 0.034 0.000 0.817 144 P CB -0.092 31.627 31.700 0.031 0.000 0.785 145 L N -1.080 120.206 121.223 0.104 0.000 2.056 145 L HA -0.107 4.229 4.340 -0.008 0.000 0.207 145 L C 2.243 179.262 176.870 0.249 0.000 1.078 145 L CA 1.524 56.476 54.840 0.186 0.000 0.749 145 L CB -1.422 40.760 42.059 0.204 0.000 0.901 145 L HN -0.142 nan 8.230 nan 0.000 0.433 146 L N -1.073 120.217 121.223 0.112 0.000 2.046 146 L HA -0.184 4.151 4.340 -0.008 0.000 0.208 146 L C 2.285 179.043 176.870 -0.188 0.000 1.077 146 L CA 1.705 56.366 54.840 -0.299 0.000 0.747 146 L CB -0.869 40.953 42.059 -0.395 0.000 0.896 146 L HN 0.360 nan 8.230 nan 0.000 0.432 147 L N -0.430 120.734 121.223 -0.097 0.000 2.056 147 L HA -0.197 4.139 4.340 -0.008 0.000 0.207 147 L C 2.469 179.282 176.870 -0.094 0.000 1.078 147 L CA 2.021 56.798 54.840 -0.105 0.000 0.749 147 L CB -0.797 41.243 42.059 -0.032 0.000 0.901 147 L HN 0.502 nan 8.230 nan 0.000 0.433 148 E N -1.796 118.400 120.200 -0.007 0.000 2.077 148 E HA -0.302 4.043 4.350 -0.008 0.000 0.193 148 E C 2.222 178.838 176.600 0.025 0.000 0.989 148 E CA 1.357 57.767 56.400 0.018 0.000 0.800 148 E CB -0.393 29.346 29.700 0.065 0.000 0.746 148 E HN 0.615 nan 8.360 nan 0.000 0.452 149 Y N 1.051 121.304 120.300 -0.079 0.000 2.145 149 Y HA -0.185 4.361 4.550 -0.007 0.000 0.286 149 Y C 1.950 177.717 175.900 -0.223 0.000 1.145 149 Y CA 1.745 59.794 58.100 -0.085 0.000 1.148 149 Y CB -0.152 38.306 38.460 -0.002 0.000 0.981 149 Y HN 0.031 nan 8.280 nan 0.000 0.507 150 L N -0.276 120.777 121.223 -0.283 0.000 2.093 150 L HA -0.234 4.101 4.340 -0.008 0.000 0.208 150 L C 2.400 178.859 176.870 -0.685 0.000 1.085 150 L CA 1.412 55.862 54.840 -0.650 0.000 0.755 150 L CB -0.644 40.771 42.059 -1.072 0.000 0.904 150 L HN 0.259 nan 8.230 nan 0.000 0.435 151 Q N -0.053 119.472 119.800 -0.459 0.000 2.226 151 Q HA -0.148 4.187 4.340 -0.008 0.000 0.204 151 Q C 2.228 178.165 176.000 -0.105 0.000 0.975 151 Q CA 1.310 57.016 55.803 -0.162 0.000 0.866 151 Q CB -0.202 28.507 28.738 -0.049 0.000 0.915 151 Q HN 0.552 nan 8.270 nan 0.000 0.440 152 A N 0.018 122.745 122.820 -0.154 0.000 2.209 152 A HA 0.196 4.512 4.320 -0.008 0.000 0.212 152 A C 1.547 179.035 177.584 -0.162 0.000 1.158 152 A CA 0.914 52.870 52.037 -0.135 0.000 0.742 152 A CB -0.344 18.569 19.000 -0.144 0.000 0.790 152 A HN 0.474 nan 8.150 nan 0.000 0.472 153 G N -1.078 107.608 108.800 -0.191 0.000 2.157 153 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.239 153 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.239 153 G C -0.114 174.648 174.900 -0.230 0.000 0.982 153 G CA 0.229 45.240 45.100 -0.148 0.000 0.650 153 G HN 0.470 nan 8.290 nan 0.000 0.527 154 E N -0.424 119.521 120.200 -0.427 0.000 2.349 154 E HA 0.560 4.906 4.350 -0.008 0.000 0.262 154 E C 1.456 177.800 176.600 -0.427 0.000 1.088 154 E CA 0.233 56.276 56.400 -0.595 0.000 0.899 154 E CB 0.801 29.671 29.700 -1.383 0.000 1.044 154 E HN 0.716 nan 8.360 nan 0.000 0.420 155 R N -0.081 120.288 120.500 -0.219 0.000 2.612 155 R HA 0.232 4.567 4.340 -0.008 0.000 0.260 155 R C 0.185 176.540 176.300 0.093 0.000 0.943 155 R CA -0.377 55.697 56.100 -0.043 0.000 1.036 155 R CB 0.293 30.563 30.300 -0.050 0.000 1.520 155 R HN 0.085 nan 8.270 nan 0.000 0.563 156 R N 1.516 122.109 120.500 0.155 0.000 2.370 156 R HA 0.141 4.476 4.340 -0.008 0.000 0.309 156 R C 0.840 177.227 176.300 0.146 0.000 1.059 156 R CA -0.181 55.996 56.100 0.128 0.000 0.981 156 R CB 1.525 31.892 30.300 0.112 0.000 0.972 156 R HN -0.055 nan 8.270 nan 0.000 0.437 157 V N 3.695 123.620 119.914 0.018 0.000 2.255 157 V HA -0.255 3.860 4.120 -0.008 0.000 0.243 157 V C 2.294 178.319 176.094 -0.116 0.000 1.038 157 V CA 1.525 63.795 62.300 -0.051 0.000 1.008 157 V CB -0.293 31.463 31.823 -0.111 0.000 0.645 157 V HN 0.754 nan 8.190 nan 0.000 0.449 158 M N -0.232 119.264 119.600 -0.172 0.000 2.108 158 M HA -0.156 4.320 4.480 -0.008 0.000 0.261 158 M C 2.270 178.464 176.300 -0.176 0.000 1.066 158 M CA 1.657 56.799 55.300 -0.263 0.000 1.107 158 M CB -1.168 31.316 32.600 -0.194 0.000 1.356 158 M HN 0.275 nan 8.290 nan 0.000 0.406 159 V N -0.100 119.778 119.914 -0.061 0.000 2.332 159 V HA -0.291 3.824 4.120 -0.008 0.000 0.248 159 V C 2.216 178.240 176.094 -0.117 0.000 1.055 159 V CA 1.942 64.231 62.300 -0.017 0.000 1.038 159 V CB -0.956 30.931 31.823 0.106 0.000 0.651 159 V HN 0.316 nan 8.190 nan 0.000 0.450 160 F N -0.175 119.582 119.950 -0.322 0.000 2.113 160 F HA -0.167 4.356 4.527 -0.007 0.000 0.297 160 F C 2.363 177.954 175.800 -0.349 0.000 1.103 160 F CA 1.686 59.313 58.000 -0.621 0.000 1.248 160 F CB -0.252 38.241 39.000 -0.845 0.000 0.999 160 F HN 0.028 nan 8.300 nan 0.000 0.475 161 M N 0.432 119.829 119.600 -0.338 0.000 2.149 161 M HA -0.179 4.296 4.480 -0.008 0.000 0.261 161 M C 2.245 178.420 176.300 -0.209 0.000 1.064 161 M CA 1.553 56.662 55.300 -0.319 0.000 1.102 161 M CB -1.296 30.983 32.600 -0.535 0.000 1.369 161 M HN 0.169 nan 8.290 nan 0.000 0.408 162 R N -0.440 119.952 120.500 -0.179 0.000 2.062 162 R HA -0.138 4.198 4.340 -0.008 0.000 0.231 162 R C 2.165 178.390 176.300 -0.125 0.000 1.136 162 R CA 1.117 57.190 56.100 -0.046 0.000 0.948 162 R CB -0.791 29.504 30.300 -0.008 0.000 0.845 162 R HN 0.204 nan 8.270 nan 0.000 0.430 163 L N 0.865 121.944 121.223 -0.240 0.000 2.081 163 L HA -0.147 4.189 4.340 -0.008 0.000 0.212 163 L C 2.013 178.688 176.870 -0.325 0.000 1.080 163 L CA 1.938 56.623 54.840 -0.257 0.000 0.754 163 L CB -0.457 41.421 42.059 -0.303 0.000 0.893 163 L HN 0.165 nan 8.230 nan 0.000 0.433 164 A N -1.230 121.277 122.820 -0.522 0.000 2.206 164 A HA 0.364 4.679 4.320 -0.008 0.000 0.211 164 A C 1.659 179.152 177.584 -0.151 0.000 1.158 164 A CA 0.672 52.452 52.037 -0.427 0.000 0.761 164 A CB -0.879 17.737 19.000 -0.639 0.000 0.801 164 A HN 0.889 nan 8.150 nan 0.000 0.473 165 G N -1.852 106.901 108.800 -0.078 0.000 2.132 165 G HA2 0.014 3.969 3.960 -0.008 0.000 0.228 165 G HA3 0.014 3.969 3.960 -0.008 0.000 0.228 165 G C 0.605 175.565 174.900 0.101 0.000 1.000 165 G CA 0.269 45.381 45.100 0.020 0.000 0.693 165 G HN 1.293 nan 8.290 nan 0.000 0.515 166 G N -0.374 108.525 108.800 0.166 0.000 2.547 166 G HA2 0.719 4.675 3.960 -0.008 0.000 0.291 166 G HA3 0.719 4.675 3.960 -0.008 0.000 0.291 166 G C -0.128 174.888 174.900 0.193 0.000 1.211 166 G CA 0.048 45.298 45.100 0.250 0.000 0.950 166 G HN 1.262 nan 8.290 nan 0.000 0.504 167 H N -1.846 117.070 119.070 -0.256 0.000 2.980 167 H HA 0.674 5.225 4.556 -0.007 0.000 0.367 167 H C -0.456 174.075 175.328 -1.328 0.000 1.206 167 H CA -0.661 55.015 56.048 -0.619 0.000 1.126 167 H CB 1.224 30.821 29.762 -0.275 0.000 1.838 167 H HN 0.720 nan 8.280 nan 0.000 0.552 168 A N 1.596 123.747 122.820 -1.115 0.000 2.425 168 A HA 0.450 4.765 4.320 -0.008 0.000 0.249 168 A C -0.145 177.230 177.584 -0.348 0.000 1.084 168 A CA -0.453 50.972 52.037 -1.021 0.000 0.781 168 A CB 0.310 19.109 19.000 -0.335 0.000 1.019 168 A HN 0.402 nan 8.150 nan 0.000 0.490 169 V N 3.006 122.770 119.914 -0.251 0.000 2.417 169 V HA 0.206 4.322 4.120 -0.008 0.000 0.291 169 V C -0.257 175.908 176.094 0.118 0.000 1.024 169 V CA -0.647 61.653 62.300 0.001 0.000 0.861 169 V CB 1.645 33.516 31.823 0.080 0.000 0.985 169 V HN 0.953 nan 8.190 nan 0.000 0.436 170 D N 3.553 123.970 120.400 0.028 0.000 2.338 170 D HA 0.196 4.832 4.640 -0.008 0.000 0.255 170 D C -0.176 176.121 176.300 -0.006 0.000 1.237 170 D CA 0.086 54.123 54.000 0.061 0.000 0.883 170 D CB 0.605 41.399 40.800 -0.010 0.000 1.087 170 D HN 0.388 nan 8.370 nan 0.000 0.485 171 F N 1.551 121.493 119.950 -0.014 0.000 2.772 171 F HA 0.050 4.573 4.527 -0.007 0.000 0.302 171 F C 2.237 178.127 175.800 0.149 0.000 1.136 171 F CA -0.255 57.740 58.000 -0.009 0.000 1.322 171 F CB 0.129 38.980 39.000 -0.249 0.000 0.967 171 F HN 0.342 nan 8.300 nan 0.000 0.513 172 S N -0.722 115.141 115.700 0.271 0.000 2.419 172 S HA -0.230 4.236 4.470 -0.008 0.000 0.235 172 S C 1.597 176.339 174.600 0.237 0.000 1.019 172 S CA 1.583 59.930 58.200 0.246 0.000 0.982 172 S CB -0.450 62.863 63.200 0.189 0.000 0.789 172 S HN 0.515 nan 8.310 nan 0.000 0.490 173 D N 0.025 120.568 120.400 0.238 0.000 2.363 173 D HA -0.036 4.600 4.640 -0.008 0.000 0.226 173 D C -0.195 176.239 176.300 0.224 0.000 1.020 173 D CA 0.208 54.319 54.000 0.185 0.000 0.892 173 D CB -0.832 40.030 40.800 0.104 0.000 0.900 173 D HN 0.496 nan 8.370 nan 0.000 0.531 174 H N 0.071 119.270 119.070 0.215 0.000 2.680 174 H HA 0.201 4.752 4.556 -0.007 0.000 0.260 174 H C -0.569 174.868 175.328 0.181 0.000 1.328 174 H CA -0.648 55.534 56.048 0.222 0.000 1.269 174 H CB 0.576 30.595 29.762 0.428 0.000 1.446 174 H HN -0.142 nan 8.280 nan 0.000 0.527 175 K N 2.652 123.153 120.400 0.169 0.000 2.402 175 K HA -0.047 4.268 4.320 -0.008 0.000 0.279 175 K C -0.101 176.552 176.600 0.088 0.000 1.082 175 K CA 0.378 56.735 56.287 0.118 0.000 1.080 175 K CB -0.975 31.557 32.500 0.054 0.000 0.899 175 K HN 0.881 nan 8.250 nan 0.000 0.469 176 D N 1.254 121.728 120.400 0.123 0.000 3.028 176 D HA -0.240 4.395 4.640 -0.008 0.000 0.207 176 D C 0.829 177.145 176.300 0.027 0.000 1.100 176 D CA 1.455 55.501 54.000 0.076 0.000 0.995 176 D CB -1.447 39.355 40.800 0.004 0.000 1.108 176 D HN 0.712 nan 8.370 nan 0.000 0.421 177 A N -0.709 122.096 122.820 -0.025 0.000 2.121 177 A HA 0.042 4.358 4.320 -0.008 0.000 0.218 177 A C 1.498 178.750 177.584 -0.554 0.000 1.154 177 A CA 0.887 52.748 52.037 -0.293 0.000 0.679 177 A CB -0.356 18.371 19.000 -0.455 0.000 0.795 177 A HN 0.240 nan 8.150 nan 0.000 0.458 178 F N -0.492 119.465 119.950 0.011 0.000 2.654 178 F HA 0.196 4.719 4.527 -0.008 0.000 0.303 178 F C 0.840 176.638 175.800 -0.004 0.000 1.099 178 F CA -0.699 57.222 58.000 -0.133 0.000 1.270 178 F CB 0.004 38.733 39.000 -0.452 0.000 1.024 178 F HN 0.021 nan 8.300 nan 0.000 0.548 179 V N 1.076 121.099 119.914 0.182 0.000 2.788 179 V HA 0.135 4.251 4.120 -0.008 0.000 0.307 179 V C 0.189 176.380 176.094 0.161 0.000 1.069 179 V CA -0.734 61.681 62.300 0.192 0.000 1.173 179 V CB 0.345 32.276 31.823 0.180 0.000 0.925 179 V HN 0.450 nan 8.190 nan 0.000 0.492 180 N N 2.732 121.523 118.700 0.152 0.000 2.335 180 N HA 0.433 5.169 4.740 -0.008 0.000 0.304 180 N C -0.999 174.550 175.510 0.066 0.000 1.135 180 N CA -0.811 52.300 53.050 0.101 0.000 0.817 180 N CB 2.121 40.685 38.487 0.128 0.000 1.294 180 N HN 0.544 nan 8.380 nan 0.000 0.497 181 V N 2.760 122.693 119.914 0.032 0.000 2.353 181 V HA 0.128 4.244 4.120 -0.008 0.000 0.264 181 V C 1.218 177.332 176.094 0.033 0.000 1.049 181 V CA -0.673 61.642 62.300 0.024 0.000 0.896 181 V CB 0.099 31.920 31.823 -0.005 0.000 1.025 181 V HN 0.674 nan 8.190 nan 0.000 0.475 182 N N 2.919 121.640 118.700 0.036 0.000 2.250 182 N HA -0.014 4.721 4.740 -0.008 0.000 0.181 182 N C 0.857 176.384 175.510 0.029 0.000 1.017 182 N CA 1.143 54.213 53.050 0.033 0.000 0.866 182 N CB 0.470 38.975 38.487 0.030 0.000 0.985 182 N HN 0.802 nan 8.380 nan 0.000 0.429 183 T N -3.024 111.545 114.554 0.026 0.000 2.864 183 T HA 0.369 4.714 4.350 -0.008 0.000 0.299 183 T C -2.453 172.260 174.700 0.022 0.000 1.166 183 T CA -1.594 60.520 62.100 0.024 0.000 1.007 183 T CB 2.373 71.253 68.868 0.021 0.000 1.219 183 T HN -0.319 nan 8.240 nan 0.000 0.506 184 P HA -0.084 nan 4.420 nan 0.000 0.216 184 P C 1.442 178.751 177.300 0.016 0.000 1.150 184 P CA 1.005 64.115 63.100 0.018 0.000 0.837 184 P CB 0.155 31.866 31.700 0.018 0.000 0.786 185 E N -0.035 120.175 120.200 0.017 0.000 2.070 185 E HA -0.290 4.056 4.350 -0.008 0.000 0.197 185 E C 2.057 178.667 176.600 0.018 0.000 1.004 185 E CA 1.435 57.845 56.400 0.016 0.000 0.805 185 E CB -0.181 29.529 29.700 0.016 0.000 0.744 185 E HN 0.255 nan 8.360 nan 0.000 0.451 186 E N -0.038 120.174 120.200 0.021 0.000 2.072 186 E HA -0.188 4.158 4.350 -0.008 0.000 0.191 186 E C 2.232 178.846 176.600 0.024 0.000 0.985 186 E CA 0.790 57.205 56.400 0.025 0.000 0.801 186 E CB -0.123 29.595 29.700 0.029 0.000 0.750 186 E HN 0.209 nan 8.360 nan 0.000 0.452 187 L N 1.038 122.272 121.223 0.017 0.000 2.013 187 L HA -0.185 4.150 4.340 -0.008 0.000 0.212 187 L C 2.288 179.166 176.870 0.013 0.000 1.073 187 L CA 2.382 57.227 54.840 0.009 0.000 0.753 187 L CB -0.963 41.097 42.059 0.002 0.000 0.890 187 L HN 0.194 nan 8.230 nan 0.000 0.432 188 A N -0.337 122.492 122.820 0.014 0.000 1.971 188 A HA -0.294 4.021 4.320 -0.008 0.000 0.222 188 A C 2.345 179.939 177.584 0.017 0.000 1.182 188 A CA 2.186 54.231 52.037 0.014 0.000 0.649 188 A CB -0.684 18.324 19.000 0.013 0.000 0.818 188 A HN 0.575 nan 8.150 nan 0.000 0.458 189 R N -1.816 118.696 120.500 0.021 0.000 2.148 189 R HA -0.136 4.199 4.340 -0.008 0.000 0.227 189 R C 1.882 178.199 176.300 0.029 0.000 1.103 189 R CA 1.362 57.475 56.100 0.023 0.000 0.983 189 R CB -0.596 29.719 30.300 0.025 0.000 0.874 189 R HN 0.791 nan 8.270 nan 0.000 0.451 190 W N 1.437 122.761 121.300 0.039 0.000 3.256 190 W HA 0.171 4.826 4.660 -0.008 0.000 0.269 190 W C 1.237 177.787 176.519 0.052 0.000 1.310 190 W CA -0.809 56.572 57.345 0.060 0.000 1.673 190 W CB -0.506 29.017 29.460 0.104 0.000 1.115 190 W HN 0.128 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 4.335 4.340 -0.008 0.000 0.214 191 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 191 Q CB 0.000 28.751 28.738 0.021 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481