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 2ehj_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKIVEVKHPL VKHKLGLMRE QDISTKRFRE LASEVGSLLT YEATADLETE DATA SEQUENCE KVTIEGWNGP VEIDQIKGKK ITVVPILRAG LGMMDGVLEN VPSARISVVG DATA SEQUENCE MYRNEETLEP VPYFQKLVSN IDERMALIVD PMLATGGSVI ATIDLLKKAG DATA SEQUENCE CSSIKVLVLV AAPEGIAALE KAHPDVELYT ASIDQGLNEH GYIIPGLGDA DATA SEQUENCE GDKIFGTK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.574 176.600 -0.044 0.000 0.988 1 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 2 K N 2.752 123.118 120.400 -0.058 0.000 2.383 2 K HA 0.258 4.578 4.320 -0.000 0.000 0.286 2 K C -0.922 175.583 176.600 -0.158 0.000 1.051 2 K CA 0.026 56.254 56.287 -0.098 0.000 0.974 2 K CB 0.296 32.735 32.500 -0.103 0.000 0.968 2 K HN 0.163 nan 8.250 nan 0.000 0.475 3 I N 4.181 124.658 120.570 -0.156 0.000 2.608 3 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 3 I C -1.059 174.939 176.117 -0.198 0.000 1.049 3 I CA -1.306 59.888 61.300 -0.177 0.000 1.063 3 I CB 2.330 40.274 38.000 -0.093 0.000 1.248 3 I HN 0.259 nan 8.210 nan 0.000 0.424 4 V N 4.440 124.206 119.914 -0.247 0.000 2.488 4 V HA 0.254 4.374 4.120 -0.000 0.000 0.293 4 V C -0.410 175.664 176.094 -0.033 0.000 1.027 4 V CA -0.599 61.608 62.300 -0.156 0.000 0.862 4 V CB 1.732 33.414 31.823 -0.235 0.000 1.008 4 V HN 0.767 nan 8.190 nan 0.000 0.428 5 E N 4.189 124.393 120.200 0.005 0.000 2.014 5 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 5 E C -0.701 175.939 176.600 0.067 0.000 0.997 5 E CA -0.530 55.893 56.400 0.038 0.000 0.804 5 E CB 1.499 31.215 29.700 0.025 0.000 1.090 5 E HN 0.538 nan 8.360 nan 0.000 0.401 6 V N 5.702 125.675 119.914 0.099 0.000 2.458 6 V HA -0.051 4.069 4.120 -0.000 0.000 0.287 6 V C 0.893 177.051 176.094 0.108 0.000 1.009 6 V CA 0.534 62.906 62.300 0.120 0.000 1.091 6 V CB 0.500 32.402 31.823 0.131 0.000 0.960 6 V HN 0.648 nan 8.190 nan 0.000 0.476 7 K N 2.558 123.022 120.400 0.107 0.000 2.437 7 K HA 0.176 4.496 4.320 -0.000 0.000 0.205 7 K C 0.430 177.090 176.600 0.100 0.000 1.026 7 K CA -0.194 56.144 56.287 0.085 0.000 1.153 7 K CB -0.388 32.143 32.500 0.052 0.000 0.863 7 K HN 0.792 nan 8.250 nan 0.000 0.502 8 H N 1.161 120.256 119.070 0.042 0.000 2.964 8 H HA -0.003 4.553 4.556 -0.000 0.000 0.328 8 H C -1.411 173.935 175.328 0.030 0.000 1.030 8 H CA -1.044 55.024 56.048 0.033 0.000 1.445 8 H CB 1.086 30.868 29.762 0.032 0.000 1.449 8 H HN 0.032 nan 8.280 nan 0.000 0.581 9 P HA -0.211 nan 4.420 nan 0.000 0.220 9 P C 1.190 178.582 177.300 0.153 0.000 1.144 9 P CA 0.761 63.874 63.100 0.021 0.000 0.800 9 P CB 0.391 32.041 31.700 -0.084 0.000 0.772 10 L N -0.878 120.552 121.223 0.345 0.000 2.270 10 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 10 L C 2.572 179.541 176.870 0.165 0.000 1.104 10 L CA 1.104 56.077 54.840 0.222 0.000 0.804 10 L CB -1.097 41.073 42.059 0.184 0.000 0.937 10 L HN -0.206 nan 8.230 nan 0.000 0.450 11 V N -0.884 119.134 119.914 0.173 0.000 2.453 11 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 11 V C 2.339 178.490 176.094 0.095 0.000 1.048 11 V CA 1.318 63.678 62.300 0.100 0.000 1.049 11 V CB -0.425 31.457 31.823 0.099 0.000 0.672 11 V HN 0.392 nan 8.190 nan 0.000 0.457 12 K N -0.865 119.604 120.400 0.114 0.000 2.103 12 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 12 K C 2.289 178.940 176.600 0.085 0.000 1.052 12 K CA 1.159 57.496 56.287 0.083 0.000 0.945 12 K CB -0.291 32.255 32.500 0.076 0.000 0.722 12 K HN 0.493 nan 8.250 nan 0.000 0.443 13 H N 1.817 120.904 119.070 0.028 0.000 2.326 13 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 13 H C 1.464 176.795 175.328 0.006 0.000 1.081 13 H CA 1.597 57.656 56.048 0.017 0.000 1.334 13 H CB 0.389 30.164 29.762 0.021 0.000 1.385 13 H HN 0.049 nan 8.280 nan 0.000 0.504 14 K N -0.067 120.438 120.400 0.174 0.000 2.217 14 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 14 K C 2.219 178.807 176.600 -0.020 0.000 1.051 14 K CA 0.634 56.969 56.287 0.080 0.000 0.952 14 K CB 0.114 32.651 32.500 0.062 0.000 0.736 14 K HN 0.100 nan 8.250 nan 0.000 0.453 15 L N 0.501 121.716 121.223 -0.013 0.000 2.109 15 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 15 L C 2.092 178.937 176.870 -0.041 0.000 1.086 15 L CA 1.504 56.325 54.840 -0.032 0.000 0.760 15 L CB -0.745 41.311 42.059 -0.005 0.000 0.910 15 L HN 0.156 nan 8.230 nan 0.000 0.437 16 G N -0.483 108.281 108.800 -0.059 0.000 2.421 16 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 16 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 16 G C 1.587 176.437 174.900 -0.082 0.000 1.171 16 G CA 1.022 46.077 45.100 -0.075 0.000 0.775 16 G HN 0.397 nan 8.290 nan 0.000 0.543 17 L N -0.200 120.947 121.223 -0.126 0.000 2.079 17 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 17 L C 3.048 179.907 176.870 -0.019 0.000 1.081 17 L CA 1.050 55.840 54.840 -0.084 0.000 0.752 17 L CB -0.351 41.659 42.059 -0.082 0.000 0.896 17 L HN 0.234 nan 8.230 nan 0.000 0.433 18 M N -1.042 118.536 119.600 -0.036 0.000 2.358 18 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 18 M C 2.233 178.599 176.300 0.110 0.000 1.064 18 M CA 1.208 56.501 55.300 -0.012 0.000 1.093 18 M CB -0.209 32.288 32.600 -0.171 0.000 1.401 18 M HN 0.180 nan 8.290 nan 0.000 0.440 19 R N 0.358 120.893 120.500 0.058 0.000 2.148 19 R HA 0.033 4.373 4.340 -0.000 0.000 0.227 19 R C 0.479 176.823 176.300 0.072 0.000 1.103 19 R CA 0.540 56.683 56.100 0.071 0.000 0.983 19 R CB -0.634 29.686 30.300 0.034 0.000 0.874 19 R HN 0.352 nan 8.270 nan 0.000 0.451 20 E N 1.863 122.099 120.200 0.059 0.000 2.452 20 E HA -0.119 4.231 4.350 -0.000 0.000 0.261 20 E C 1.300 177.937 176.600 0.060 0.000 0.987 20 E CA 0.296 56.724 56.400 0.048 0.000 0.926 20 E CB 0.787 30.509 29.700 0.037 0.000 0.934 20 E HN 0.353 nan 8.360 nan 0.000 0.452 21 Q N 2.496 122.318 119.800 0.036 0.000 2.137 21 Q HA -0.157 4.183 4.340 -0.000 0.000 0.198 21 Q C 0.823 176.830 176.000 0.011 0.000 0.960 21 Q CA 1.778 57.594 55.803 0.022 0.000 0.847 21 Q CB -0.188 28.555 28.738 0.009 0.000 0.915 21 Q HN 0.493 nan 8.270 nan 0.000 0.448 22 D N 0.796 121.204 120.400 0.014 0.000 2.348 22 D HA -0.031 4.609 4.640 -0.000 0.000 0.216 22 D C 0.853 177.164 176.300 0.018 0.000 0.970 22 D CA -0.009 53.996 54.000 0.009 0.000 0.889 22 D CB -0.120 40.685 40.800 0.009 0.000 0.912 22 D HN 0.352 nan 8.370 nan 0.000 0.524 23 I N 1.358 121.952 120.570 0.040 0.000 3.141 23 I HA -0.113 4.057 4.170 -0.000 0.000 0.295 23 I C 0.457 176.602 176.117 0.046 0.000 1.252 23 I CA 0.152 61.493 61.300 0.068 0.000 1.406 23 I CB 0.514 38.603 38.000 0.149 0.000 1.333 23 I HN 0.209 nan 8.210 nan 0.000 0.594 24 S N 3.585 119.322 115.700 0.060 0.000 2.654 24 S HA 0.277 4.747 4.470 -0.000 0.000 0.283 24 S C 0.822 175.458 174.600 0.060 0.000 1.180 24 S CA -0.266 57.955 58.200 0.036 0.000 1.021 24 S CB 1.756 64.975 63.200 0.031 0.000 1.018 24 S HN 0.732 nan 8.310 nan 0.000 0.532 25 T N 1.940 116.500 114.554 0.010 0.000 2.720 25 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 25 T C 1.841 176.585 174.700 0.073 0.000 1.037 25 T CA 1.508 63.616 62.100 0.013 0.000 1.144 25 T CB -0.352 68.503 68.868 -0.023 0.000 0.864 25 T HN 0.639 nan 8.240 nan 0.000 0.444 26 K N 1.219 121.646 120.400 0.044 0.000 2.002 26 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 26 K C 2.480 179.115 176.600 0.058 0.000 1.048 26 K CA 1.534 57.842 56.287 0.035 0.000 0.930 26 K CB -0.297 32.214 32.500 0.018 0.000 0.714 26 K HN 0.071 nan 8.250 nan 0.000 0.438 27 R N 0.365 120.909 120.500 0.073 0.000 2.073 27 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 27 R C 2.335 178.696 176.300 0.102 0.000 1.134 27 R CA 1.654 57.797 56.100 0.072 0.000 0.952 27 R CB -1.280 29.062 30.300 0.069 0.000 0.850 27 R HN 0.280 nan 8.270 nan 0.000 0.433 28 F N 1.213 121.157 119.950 -0.010 0.000 2.095 28 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 28 F C 2.417 178.207 175.800 -0.016 0.000 1.104 28 F CA 2.207 60.203 58.000 -0.007 0.000 1.232 28 F CB -0.348 38.651 39.000 -0.001 0.000 0.987 28 F HN 0.043 nan 8.300 nan 0.000 0.475 29 R N 0.434 121.078 120.500 0.240 0.000 2.120 29 R HA -0.220 4.120 4.340 -0.000 0.000 0.234 29 R C 2.326 178.616 176.300 -0.017 0.000 1.123 29 R CA 1.851 58.008 56.100 0.094 0.000 0.975 29 R CB -0.517 29.806 30.300 0.039 0.000 0.866 29 R HN 0.567 nan 8.270 nan 0.000 0.446 30 E N 0.305 120.497 120.200 -0.012 0.000 2.107 30 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 30 E C 1.978 178.543 176.600 -0.059 0.000 0.982 30 E CA 0.765 57.147 56.400 -0.031 0.000 0.809 30 E CB -0.003 29.690 29.700 -0.012 0.000 0.756 30 E HN 0.388 nan 8.360 nan 0.000 0.459 31 L N 0.461 121.629 121.223 -0.092 0.000 2.156 31 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 31 L C 2.626 179.404 176.870 -0.153 0.000 1.095 31 L CA 0.745 55.514 54.840 -0.118 0.000 0.770 31 L CB -0.332 41.638 42.059 -0.148 0.000 0.914 31 L HN 0.213 nan 8.230 nan 0.000 0.439 32 A N -0.526 122.171 122.820 -0.206 0.000 1.908 32 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 32 A C 2.504 180.034 177.584 -0.090 0.000 1.181 32 A CA 2.268 54.199 52.037 -0.177 0.000 0.627 32 A CB -0.547 18.356 19.000 -0.161 0.000 0.818 32 A HN 0.375 nan 8.150 nan 0.000 0.445 33 S N -0.448 115.210 115.700 -0.070 0.000 2.387 33 S HA -0.100 4.370 4.470 -0.000 0.000 0.226 33 S C 1.823 176.395 174.600 -0.047 0.000 1.026 33 S CA 1.190 59.362 58.200 -0.047 0.000 0.972 33 S CB -0.259 62.917 63.200 -0.039 0.000 0.814 33 S HN 0.702 nan 8.310 nan 0.000 0.477 34 E N 0.893 121.060 120.200 -0.054 0.000 2.031 34 E HA -0.117 4.234 4.350 -0.000 0.000 0.193 34 E C 2.099 178.667 176.600 -0.053 0.000 0.994 34 E CA 1.386 57.754 56.400 -0.052 0.000 0.800 34 E CB -0.307 29.364 29.700 -0.047 0.000 0.752 34 E HN 0.285 nan 8.360 nan 0.000 0.447 35 V N 1.076 120.957 119.914 -0.054 0.000 2.427 35 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 35 V C 2.386 178.461 176.094 -0.031 0.000 1.051 35 V CA 1.823 64.098 62.300 -0.042 0.000 1.048 35 V CB -0.971 30.826 31.823 -0.044 0.000 0.666 35 V HN 0.397 nan 8.190 nan 0.000 0.456 36 G N -0.284 108.496 108.800 -0.033 0.000 2.422 36 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 36 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 36 G C 1.808 176.696 174.900 -0.020 0.000 1.146 36 G CA 1.224 46.312 45.100 -0.020 0.000 0.769 36 G HN 0.525 nan 8.290 nan 0.000 0.547 37 S N 0.574 116.257 115.700 -0.028 0.000 2.348 37 S HA -0.024 4.446 4.470 -0.000 0.000 0.221 37 S C 2.313 176.906 174.600 -0.012 0.000 1.033 37 S CA 0.954 59.139 58.200 -0.023 0.000 1.010 37 S CB -0.328 62.848 63.200 -0.040 0.000 0.891 37 S HN 0.326 nan 8.310 nan 0.000 0.442 38 L N 0.724 121.923 121.223 -0.039 0.000 2.042 38 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 38 L C 2.283 179.168 176.870 0.025 0.000 1.076 38 L CA 0.805 55.621 54.840 -0.040 0.000 0.749 38 L CB -0.672 41.329 42.059 -0.097 0.000 0.893 38 L HN 0.249 nan 8.230 nan 0.000 0.432 39 L N -0.372 120.855 121.223 0.007 0.000 2.083 39 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 39 L C 2.633 179.465 176.870 -0.063 0.000 1.083 39 L CA 1.935 56.777 54.840 0.004 0.000 0.752 39 L CB -1.062 41.006 42.059 0.015 0.000 0.899 39 L HN 0.220 nan 8.230 nan 0.000 0.433 40 T N -2.137 112.392 114.554 -0.042 0.000 2.777 40 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 40 T C 1.750 176.411 174.700 -0.065 0.000 1.040 40 T CA 1.455 63.511 62.100 -0.074 0.000 1.141 40 T CB -0.493 68.357 68.868 -0.030 0.000 0.868 40 T HN 0.294 nan 8.240 nan 0.000 0.444 41 Y N 1.941 122.171 120.300 -0.116 0.000 2.165 41 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 41 Y C 2.506 178.340 175.900 -0.110 0.000 1.155 41 Y CA 1.708 59.748 58.100 -0.099 0.000 1.164 41 Y CB -0.205 38.204 38.460 -0.086 0.000 0.978 41 Y HN 0.101 nan 8.280 nan 0.000 0.513 42 E N 0.067 120.251 120.200 -0.026 0.000 2.072 42 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 42 E C 2.144 178.567 176.600 -0.295 0.000 0.985 42 E CA 1.406 57.759 56.400 -0.079 0.000 0.801 42 E CB -0.442 29.289 29.700 0.052 0.000 0.750 42 E HN 0.492 nan 8.360 nan 0.000 0.452 43 A N -0.564 121.906 122.820 -0.584 0.000 2.072 43 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 43 A C 2.025 179.352 177.584 -0.428 0.000 1.156 43 A CA 1.499 52.955 52.037 -0.968 0.000 0.701 43 A CB -0.427 17.887 19.000 -1.143 0.000 0.816 43 A HN 0.335 nan 8.150 nan 0.000 0.458 44 T N -3.824 110.549 114.554 -0.302 0.000 3.145 44 T HA 0.500 4.850 4.350 -0.000 0.000 0.255 44 T C 1.326 175.899 174.700 -0.212 0.000 1.039 44 T CA 0.629 62.604 62.100 -0.208 0.000 0.928 44 T CB 0.324 69.093 68.868 -0.164 0.000 1.029 44 T HN 0.363 nan 8.240 nan 0.000 0.554 45 A N 2.742 125.417 122.820 -0.241 0.000 2.119 45 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 45 A C 1.975 179.485 177.584 -0.123 0.000 1.153 45 A CA 1.139 53.039 52.037 -0.228 0.000 0.692 45 A CB -0.334 18.534 19.000 -0.221 0.000 0.799 45 A HN 0.732 nan 8.150 nan 0.000 0.458 46 D N -0.620 119.730 120.400 -0.084 0.000 2.363 46 D HA 0.132 4.772 4.640 -0.000 0.000 0.214 46 D C 0.365 176.641 176.300 -0.041 0.000 1.093 46 D CA -0.253 53.721 54.000 -0.043 0.000 0.837 46 D CB -0.335 40.459 40.800 -0.010 0.000 0.948 46 D HN 0.367 nan 8.370 nan 0.000 0.507 47 L N 1.152 122.341 121.223 -0.057 0.000 2.483 47 L HA 0.104 4.444 4.340 -0.000 0.000 0.276 47 L C 1.018 177.867 176.870 -0.034 0.000 1.213 47 L CA 0.234 55.048 54.840 -0.044 0.000 0.843 47 L CB 0.612 42.640 42.059 -0.052 0.000 1.107 47 L HN -0.109 nan 8.230 nan 0.000 0.487 48 E N 0.858 121.044 120.200 -0.023 0.000 2.349 48 E HA 0.300 4.650 4.350 -0.000 0.000 0.262 48 E C -0.668 175.923 176.600 -0.016 0.000 1.088 48 E CA -0.295 56.094 56.400 -0.017 0.000 0.899 48 E CB 1.444 31.137 29.700 -0.012 0.000 1.044 48 E HN 0.523 nan 8.360 nan 0.000 0.420 49 T N 1.268 115.814 114.554 -0.012 0.000 2.930 49 T HA 0.366 4.716 4.350 -0.000 0.000 0.290 49 T C -1.170 173.526 174.700 -0.006 0.000 1.052 49 T CA -0.872 61.222 62.100 -0.009 0.000 1.017 49 T CB 1.258 70.121 68.868 -0.008 0.000 1.137 49 T HN 0.562 nan 8.240 nan 0.000 0.511 50 E N 0.894 121.092 120.200 -0.003 0.000 2.321 50 E HA 0.456 4.806 4.350 -0.000 0.000 0.278 50 E C -1.252 175.348 176.600 0.000 0.000 0.902 50 E CA -1.176 55.222 56.400 -0.002 0.000 0.758 50 E CB 1.427 31.125 29.700 -0.002 0.000 1.213 50 E HN 0.149 nan 8.360 nan 0.000 0.426 51 K N 1.430 121.830 120.400 0.001 0.000 2.202 51 K HA 0.521 4.841 4.320 -0.000 0.000 0.264 51 K C -0.552 176.049 176.600 0.002 0.000 1.010 51 K CA -0.661 55.627 56.287 0.002 0.000 0.940 51 K CB 1.694 34.195 32.500 0.002 0.000 0.983 51 K HN 0.406 nan 8.250 nan 0.000 0.475 52 V N 1.186 121.102 119.914 0.003 0.000 3.000 52 V HA 0.144 4.264 4.120 -0.000 0.000 0.300 52 V C -0.854 175.242 176.094 0.003 0.000 1.251 52 V CA -0.816 61.486 62.300 0.003 0.000 0.972 52 V CB 2.593 34.419 31.823 0.004 0.000 1.065 52 V HN 0.777 nan 8.190 nan 0.000 0.431 53 T N 6.167 120.722 114.554 0.001 0.000 2.749 53 T HA 0.692 5.042 4.350 -0.000 0.000 0.287 53 T C -0.228 174.471 174.700 -0.001 0.000 0.970 53 T CA -0.067 62.032 62.100 -0.001 0.000 0.980 53 T CB 0.419 69.283 68.868 -0.006 0.000 0.924 53 T HN 0.624 nan 8.240 nan 0.000 0.456 54 I N -0.659 119.912 120.570 0.001 0.000 3.067 54 I HA 0.702 4.872 4.170 -0.000 0.000 0.312 54 I C -0.244 175.871 176.117 -0.004 0.000 1.073 54 I CA -1.271 60.031 61.300 0.002 0.000 1.016 54 I CB 1.654 39.661 38.000 0.012 0.000 1.227 54 I HN 0.178 nan 8.210 nan 0.000 0.456 55 E N 2.383 122.581 120.200 -0.004 0.000 2.180 55 E HA 0.352 4.702 4.350 -0.000 0.000 0.283 55 E C -0.015 176.584 176.600 -0.003 0.000 1.061 55 E CA 0.100 56.491 56.400 -0.015 0.000 0.861 55 E CB 1.492 31.184 29.700 -0.012 0.000 1.056 55 E HN 0.853 nan 8.360 nan 0.000 0.407 56 G N 3.084 111.866 108.800 -0.029 0.000 2.532 56 G HA2 0.066 4.026 3.960 -0.000 0.000 0.291 56 G HA3 0.066 4.026 3.960 -0.000 0.000 0.291 56 G C 0.958 175.854 174.900 -0.006 0.000 1.349 56 G CA -0.378 44.727 45.100 0.007 0.000 1.038 56 G HN 0.733 nan 8.290 nan 0.000 0.518 57 W N -0.706 120.594 121.300 -0.000 0.000 2.402 57 W HA 0.020 4.680 4.660 -0.000 0.000 0.286 57 W C 0.545 177.064 176.519 -0.000 0.000 1.221 57 W CA 0.962 58.307 57.345 -0.000 0.000 1.257 57 W CB -0.170 29.290 29.460 -0.000 0.000 1.120 57 W HN 0.462 nan 8.180 nan 0.000 0.551 58 N N 0.550 118.431 118.700 -1.365 0.000 2.480 58 N HA 0.338 5.078 4.740 -0.000 0.000 0.281 58 N C 0.451 175.581 175.510 -0.633 0.000 1.381 58 N CA 0.837 53.113 53.050 -1.290 0.000 0.903 58 N CB 0.268 37.390 38.487 -2.276 0.000 1.274 58 N HN 0.217 nan 8.380 nan 0.000 0.505 59 G N 1.252 109.822 108.800 -0.383 0.000 2.483 59 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.521 59 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.521 59 G C -3.025 171.776 174.900 -0.165 0.000 1.278 59 G CA -1.100 43.866 45.100 -0.224 0.000 0.965 59 G HN 0.134 nan 8.290 nan 0.000 0.504 60 P HA 0.391 nan 4.420 nan 0.000 0.265 60 P C -0.206 177.058 177.300 -0.061 0.000 1.187 60 P CA 0.044 63.104 63.100 -0.067 0.000 0.766 60 P CB 0.890 32.558 31.700 -0.053 0.000 0.820 61 V N 1.883 121.779 119.914 -0.030 0.000 2.851 61 V HA 0.318 4.438 4.120 -0.000 0.000 0.307 61 V C -0.253 175.842 176.094 0.003 0.000 1.129 61 V CA -0.768 61.528 62.300 -0.008 0.000 0.932 61 V CB 2.071 33.904 31.823 0.018 0.000 1.024 61 V HN 0.456 nan 8.190 nan 0.000 0.426 62 E N 4.211 124.416 120.200 0.007 0.000 2.174 62 E HA 0.689 5.039 4.350 -0.000 0.000 0.282 62 E C -0.808 175.801 176.600 0.015 0.000 0.992 62 E CA -0.499 55.906 56.400 0.008 0.000 0.803 62 E CB 1.301 31.004 29.700 0.005 0.000 1.090 62 E HN 0.745 nan 8.360 nan 0.000 0.396 63 I N 0.366 120.945 120.570 0.015 0.000 3.067 63 I HA 0.592 4.762 4.170 -0.000 0.000 0.312 63 I C -0.745 175.380 176.117 0.013 0.000 1.073 63 I CA -1.063 60.247 61.300 0.018 0.000 1.016 63 I CB 2.180 40.193 38.000 0.022 0.000 1.227 63 I HN 0.294 nan 8.210 nan 0.000 0.456 64 D N 2.436 122.843 120.400 0.013 0.000 2.198 64 D HA 0.416 5.056 4.640 -0.000 0.000 0.247 64 D C -1.118 175.186 176.300 0.007 0.000 1.010 64 D CA -0.054 53.951 54.000 0.008 0.000 0.880 64 D CB 2.127 42.931 40.800 0.007 0.000 1.209 64 D HN 0.715 nan 8.370 nan 0.000 0.451 65 Q N 0.222 120.024 119.800 0.003 0.000 2.482 65 Q HA 0.463 4.803 4.340 -0.000 0.000 0.286 65 Q C -1.100 174.898 176.000 -0.003 0.000 1.007 65 Q CA -0.811 54.993 55.803 0.002 0.000 0.801 65 Q CB 1.199 29.939 28.738 0.003 0.000 1.455 65 Q HN 0.349 nan 8.270 nan 0.000 0.398 66 I N 1.632 122.199 120.570 -0.005 0.000 2.692 66 I HA 0.108 4.278 4.170 -0.000 0.000 0.284 66 I C 0.323 176.435 176.117 -0.008 0.000 1.159 66 I CA 0.061 61.355 61.300 -0.010 0.000 1.423 66 I CB 0.505 38.498 38.000 -0.013 0.000 1.380 66 I HN 0.559 nan 8.210 nan 0.000 0.580 67 K N 3.674 124.068 120.400 -0.009 0.000 2.095 67 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 67 K C 0.090 176.685 176.600 -0.008 0.000 0.977 67 K CA 0.165 56.448 56.287 -0.007 0.000 0.900 67 K CB 1.448 33.944 32.500 -0.007 0.000 1.060 67 K HN 0.864 nan 8.250 nan 0.000 0.449 68 G N 1.887 110.683 108.800 -0.007 0.000 2.728 68 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.294 68 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.294 68 G C -1.098 173.798 174.900 -0.006 0.000 1.342 68 G CA -0.799 44.297 45.100 -0.007 0.000 0.866 68 G HN 0.502 nan 8.290 nan 0.000 0.534 69 K N 0.660 121.056 120.400 -0.007 0.000 2.355 69 K HA 0.163 4.483 4.320 -0.000 0.000 0.270 69 K C 1.047 177.643 176.600 -0.007 0.000 1.003 69 K CA -0.071 56.213 56.287 -0.006 0.000 0.957 69 K CB 0.562 33.058 32.500 -0.006 0.000 0.939 69 K HN 0.528 nan 8.250 nan 0.000 0.482 70 K N 2.021 122.417 120.400 -0.006 0.000 2.469 70 K HA 0.008 4.328 4.320 -0.000 0.000 0.274 70 K C 0.850 177.446 176.600 -0.008 0.000 0.983 70 K CA 0.000 56.283 56.287 -0.006 0.000 0.974 70 K CB 0.218 32.716 32.500 -0.004 0.000 0.913 70 K HN 0.513 nan 8.250 nan 0.000 0.493 71 I N -1.644 118.920 120.570 -0.010 0.000 3.021 71 I HA 0.249 4.419 4.170 -0.000 0.000 0.303 71 I C 0.150 176.262 176.117 -0.009 0.000 1.044 71 I CA -0.273 61.020 61.300 -0.012 0.000 1.266 71 I CB 1.503 39.493 38.000 -0.018 0.000 1.447 71 I HN 0.368 nan 8.210 nan 0.000 0.593 72 T N 3.259 117.807 114.554 -0.009 0.000 2.841 72 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 72 T C -0.835 173.862 174.700 -0.005 0.000 1.000 72 T CA -0.501 61.596 62.100 -0.006 0.000 0.977 72 T CB 1.214 70.078 68.868 -0.006 0.000 0.979 72 T HN 0.487 nan 8.240 nan 0.000 0.446 73 V N 5.465 125.379 119.914 0.000 0.000 2.427 73 V HA 0.485 4.605 4.120 -0.000 0.000 0.286 73 V C -0.082 176.018 176.094 0.009 0.000 1.034 73 V CA -0.599 61.703 62.300 0.003 0.000 0.893 73 V CB 1.724 33.551 31.823 0.006 0.000 0.982 73 V HN 0.781 nan 8.190 nan 0.000 0.452 74 V N 7.332 127.251 119.914 0.008 0.000 2.250 74 V HA 0.303 4.423 4.120 -0.000 0.000 0.268 74 V C -2.237 173.868 176.094 0.020 0.000 1.043 74 V CA -1.578 60.728 62.300 0.010 0.000 0.814 74 V CB 1.206 33.026 31.823 -0.005 0.000 1.072 74 V HN 0.740 nan 8.190 nan 0.000 0.451 75 P HA 0.320 nan 4.420 nan 0.000 0.282 75 P C -0.202 177.126 177.300 0.047 0.000 1.262 75 P CA -0.135 62.993 63.100 0.047 0.000 0.773 75 P CB 1.385 33.123 31.700 0.063 0.000 0.879 76 I N 4.428 125.022 120.570 0.041 0.000 2.421 76 I HA 0.029 4.199 4.170 -0.000 0.000 0.291 76 I C 1.419 177.567 176.117 0.052 0.000 1.089 76 I CA -0.637 60.677 61.300 0.024 0.000 1.354 76 I CB 0.168 38.176 38.000 0.013 0.000 1.413 76 I HN 0.257 nan 8.210 nan 0.000 0.513 77 L N 8.189 129.439 121.223 0.045 0.000 2.769 77 L HA -0.207 4.133 4.340 -0.000 0.000 0.293 77 L C 1.175 178.106 176.870 0.103 0.000 1.224 77 L CA 1.558 56.449 54.840 0.085 0.000 0.906 77 L CB -0.345 41.765 42.059 0.086 0.000 1.193 77 L HN 0.915 nan 8.230 nan 0.000 0.488 78 R N 2.038 122.600 120.500 0.103 0.000 3.528 78 R HA -0.248 4.092 4.340 -0.000 0.000 0.115 78 R C 1.238 177.727 176.300 0.315 0.000 0.737 78 R CA 1.496 57.591 56.100 -0.007 0.000 1.165 78 R CB -1.843 28.351 30.300 -0.177 0.000 0.804 78 R HN 0.700 nan 8.270 nan 0.000 0.627 79 A N 0.868 123.842 122.820 0.257 0.000 1.915 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 79 A C 2.179 179.915 177.584 0.254 0.000 1.198 79 A CA 3.677 55.906 52.037 0.321 0.000 0.647 79 A CB -1.374 17.744 19.000 0.197 0.000 0.825 79 A HN 0.839 nan 8.150 nan 0.000 0.456 80 G N -0.668 108.239 108.800 0.178 0.000 2.485 80 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.221 80 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.221 80 G C 1.438 176.413 174.900 0.126 0.000 1.115 80 G CA 1.047 46.223 45.100 0.127 0.000 0.751 80 G HN 0.498 nan 8.290 nan 0.000 0.567 81 L N 0.616 121.949 121.223 0.183 0.000 2.291 81 L HA 0.066 4.406 4.340 -0.000 0.000 0.214 81 L C 2.994 179.902 176.870 0.063 0.000 1.120 81 L CA 0.582 55.509 54.840 0.145 0.000 0.799 81 L CB -0.329 41.875 42.059 0.242 0.000 0.925 81 L HN 0.308 nan 8.230 nan 0.000 0.446 82 G N -0.345 108.494 108.800 0.065 0.000 2.471 82 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 82 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 82 G C 1.496 176.394 174.900 -0.002 0.000 1.125 82 G CA 0.338 45.432 45.100 -0.010 0.000 0.775 82 G HN 0.306 nan 8.290 nan 0.000 0.548 83 M N -0.278 119.334 119.600 0.020 0.000 2.367 83 M HA 0.299 4.779 4.480 -0.000 0.000 0.256 83 M C 2.126 178.428 176.300 0.004 0.000 1.091 83 M CA -0.156 55.147 55.300 0.004 0.000 1.049 83 M CB 0.214 32.821 32.600 0.012 0.000 1.406 83 M HN -0.012 nan 8.290 nan 0.000 0.498 84 M N 0.881 120.490 119.600 0.015 0.000 2.089 84 M HA -0.247 4.233 4.480 -0.000 0.000 0.257 84 M C 1.257 177.558 176.300 0.003 0.000 1.071 84 M CA 2.033 57.341 55.300 0.014 0.000 1.096 84 M CB -1.132 31.484 32.600 0.026 0.000 1.330 84 M HN 0.208 nan 8.290 nan 0.000 0.403 85 D N -0.137 120.260 120.400 -0.005 0.000 2.137 85 D HA -0.154 4.486 4.640 -0.000 0.000 0.189 85 D C 1.957 178.249 176.300 -0.013 0.000 0.998 85 D CA 2.085 56.079 54.000 -0.011 0.000 0.839 85 D CB -0.653 40.136 40.800 -0.019 0.000 0.962 85 D HN 0.479 nan 8.370 nan 0.000 0.446 86 G N 0.004 108.794 108.800 -0.018 0.000 2.476 86 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 86 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 86 G C 1.831 176.722 174.900 -0.015 0.000 1.164 86 G CA 1.282 46.370 45.100 -0.021 0.000 0.768 86 G HN 0.267 nan 8.290 nan 0.000 0.560 87 V N 1.102 121.010 119.914 -0.010 0.000 2.233 87 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 87 V C 2.922 179.012 176.094 -0.006 0.000 1.050 87 V CA 1.800 64.094 62.300 -0.009 0.000 1.010 87 V CB -0.636 31.184 31.823 -0.006 0.000 0.637 87 V HN 0.359 nan 8.190 nan 0.000 0.444 88 L N 0.021 121.242 121.223 -0.003 0.000 2.189 88 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 88 L C 2.625 179.494 176.870 -0.003 0.000 1.097 88 L CA 1.141 55.980 54.840 -0.001 0.000 0.764 88 L CB -0.649 41.411 42.059 0.002 0.000 0.900 88 L HN 0.386 nan 8.230 nan 0.000 0.436 89 E N -0.313 119.884 120.200 -0.005 0.000 2.265 89 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 89 E C 1.560 178.160 176.600 -0.001 0.000 0.996 89 E CA 0.741 57.138 56.400 -0.006 0.000 0.832 89 E CB -0.328 29.364 29.700 -0.013 0.000 0.756 89 E HN 0.540 nan 8.360 nan 0.000 0.491 90 N N 0.203 118.905 118.700 0.004 0.000 2.388 90 N HA -0.005 4.735 4.740 -0.000 0.000 0.176 90 N C 0.438 175.953 175.510 0.007 0.000 1.062 90 N CA 0.567 53.626 53.050 0.015 0.000 0.895 90 N CB 1.495 39.999 38.487 0.029 0.000 1.018 90 N HN 0.044 nan 8.380 nan 0.000 0.456 91 V N -1.058 118.856 119.914 -0.000 0.000 2.666 91 V HA 0.326 4.446 4.120 -0.000 0.000 0.269 91 V C -2.164 173.929 176.094 -0.002 0.000 0.926 91 V CA -1.167 61.130 62.300 -0.004 0.000 1.035 91 V CB 1.576 33.392 31.823 -0.011 0.000 1.099 91 V HN -0.179 nan 8.190 nan 0.000 0.519 92 P HA -0.146 nan 4.420 nan 0.000 0.218 92 P C 1.575 178.876 177.300 0.003 0.000 1.148 92 P CA 2.146 65.247 63.100 0.002 0.000 0.822 92 P CB 0.208 31.909 31.700 0.002 0.000 0.784 93 S N -0.951 114.750 115.700 0.002 0.000 2.603 93 S HA 0.185 4.655 4.470 -0.000 0.000 0.229 93 S C 1.207 175.808 174.600 0.002 0.000 0.972 93 S CA 0.015 58.217 58.200 0.002 0.000 0.935 93 S CB -1.042 62.159 63.200 0.001 0.000 0.769 93 S HN 0.241 nan 8.310 nan 0.000 0.536 94 A N 2.451 125.272 122.820 0.001 0.000 2.483 94 A HA 0.437 4.757 4.320 -0.000 0.000 0.238 94 A C 0.406 177.993 177.584 0.005 0.000 1.070 94 A CA -0.375 51.662 52.037 0.000 0.000 0.770 94 A CB 0.213 19.212 19.000 -0.002 0.000 1.008 94 A HN 0.334 nan 8.150 nan 0.000 0.497 95 R N 1.626 122.128 120.500 0.004 0.000 2.202 95 R HA 0.312 4.652 4.340 -0.000 0.000 0.334 95 R C -0.714 175.594 176.300 0.012 0.000 1.036 95 R CA -0.279 55.826 56.100 0.008 0.000 0.878 95 R CB 0.229 30.532 30.300 0.005 0.000 1.067 95 R HN 0.641 nan 8.270 nan 0.000 0.457 96 I N 2.173 122.756 120.570 0.020 0.000 2.347 96 I HA 0.052 4.222 4.170 -0.000 0.000 0.294 96 I C 0.092 176.232 176.117 0.037 0.000 1.090 96 I CA 0.271 61.588 61.300 0.029 0.000 1.314 96 I CB 0.596 38.617 38.000 0.036 0.000 1.423 96 I HN 0.275 nan 8.210 nan 0.000 0.503 97 S N 6.404 122.121 115.700 0.030 0.000 2.474 97 S HA 0.321 4.791 4.470 -0.000 0.000 0.320 97 S C 0.019 174.646 174.600 0.044 0.000 1.067 97 S CA -0.738 57.480 58.200 0.029 0.000 1.127 97 S CB 0.950 64.152 63.200 0.003 0.000 0.971 97 S HN 0.480 nan 8.310 nan 0.000 0.472 98 V N 2.241 122.209 119.914 0.091 0.000 2.785 98 V HA 0.827 4.947 4.120 -0.000 0.000 0.300 98 V C -0.355 175.811 176.094 0.120 0.000 1.062 98 V CA -0.402 61.971 62.300 0.123 0.000 1.029 98 V CB 1.357 33.291 31.823 0.185 0.000 1.024 98 V HN 0.440 nan 8.190 nan 0.000 0.477 99 V N 3.562 123.523 119.914 0.079 0.000 2.612 99 V HA 0.761 4.881 4.120 -0.000 0.000 0.301 99 V C 0.478 176.527 176.094 -0.075 0.000 1.059 99 V CA 0.168 62.468 62.300 0.000 0.000 0.886 99 V CB 1.593 33.381 31.823 -0.058 0.000 1.007 99 V HN 1.346 nan 8.190 nan 0.000 0.426 100 G N 5.231 113.890 108.800 -0.236 0.000 2.416 100 G HA2 0.812 4.772 3.960 -0.000 0.000 0.324 100 G HA3 0.812 4.772 3.960 -0.000 0.000 0.324 100 G C -0.744 173.418 174.900 -1.230 0.000 1.194 100 G CA -0.615 44.040 45.100 -0.741 0.000 0.922 100 G HN 0.867 nan 8.290 nan 0.000 0.467 101 M N 1.804 120.993 119.600 -0.686 0.000 2.319 101 M HA 0.373 4.853 4.480 -0.000 0.000 0.265 101 M C -1.802 174.484 176.300 -0.023 0.000 1.038 101 M CA -1.119 53.951 55.300 -0.383 0.000 0.946 101 M CB 1.336 33.765 32.600 -0.285 0.000 1.984 101 M HN 0.555 nan 8.290 nan 0.000 0.482 102 Y N -0.322 120.110 120.300 0.220 0.000 2.419 102 Y HA 0.785 5.335 4.550 -0.000 0.000 0.328 102 Y C -0.401 175.546 175.900 0.078 0.000 1.162 102 Y CA -1.218 56.968 58.100 0.144 0.000 1.174 102 Y CB 0.862 39.411 38.460 0.149 0.000 1.228 102 Y HN 0.924 nan 8.280 nan 0.000 0.473 103 R N 2.712 123.373 120.500 0.269 0.000 2.308 103 R HA 0.131 4.471 4.340 -0.000 0.000 0.305 103 R C -0.222 176.224 176.300 0.243 0.000 1.053 103 R CA -0.527 55.671 56.100 0.163 0.000 0.957 103 R CB 0.406 30.748 30.300 0.070 0.000 1.022 103 R HN 0.909 nan 8.270 nan 0.000 0.461 104 N N 3.279 122.092 118.700 0.189 0.000 2.427 104 N HA -0.082 4.658 4.740 -0.000 0.000 0.269 104 N C -0.156 175.428 175.510 0.122 0.000 1.235 104 N CA 0.288 53.448 53.050 0.184 0.000 0.934 104 N CB 1.135 39.697 38.487 0.127 0.000 1.121 104 N HN 0.579 nan 8.380 nan 0.000 0.480 105 E N 2.466 122.736 120.200 0.117 0.000 2.481 105 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 105 E C 0.825 177.489 176.600 0.105 0.000 1.047 105 E CA 0.433 56.897 56.400 0.107 0.000 0.867 105 E CB 0.316 30.085 29.700 0.115 0.000 0.858 105 E HN 0.607 nan 8.360 nan 0.000 0.513 106 E N -0.678 119.575 120.200 0.088 0.000 2.042 106 E HA -0.033 4.317 4.350 -0.000 0.000 0.189 106 E C 1.692 178.331 176.600 0.066 0.000 0.974 106 E CA 1.575 58.020 56.400 0.076 0.000 0.806 106 E CB -0.179 29.558 29.700 0.062 0.000 0.769 106 E HN 0.311 nan 8.360 nan 0.000 0.451 107 T N -0.762 113.829 114.554 0.061 0.000 3.144 107 T HA 0.102 4.452 4.350 -0.000 0.000 0.249 107 T C 0.882 175.609 174.700 0.044 0.000 1.089 107 T CA -0.302 61.826 62.100 0.048 0.000 0.989 107 T CB -0.035 68.858 68.868 0.042 0.000 0.992 107 T HN -0.042 nan 8.240 nan 0.000 0.540 108 L N 0.795 122.050 121.223 0.053 0.000 3.851 108 L HA -0.151 4.189 4.340 -0.000 0.000 0.438 108 L C 0.210 177.096 176.870 0.027 0.000 1.171 108 L CA 0.955 55.819 54.840 0.040 0.000 0.895 108 L CB -2.052 40.027 42.059 0.033 0.000 1.800 108 L HN 0.646 nan 8.230 nan 0.000 0.960 109 E N 0.180 120.399 120.200 0.032 0.000 2.288 109 E HA 0.523 4.873 4.350 -0.000 0.000 0.268 109 E C -2.314 174.291 176.600 0.008 0.000 0.885 109 E CA -2.205 54.205 56.400 0.016 0.000 0.767 109 E CB 2.036 31.744 29.700 0.013 0.000 1.220 109 E HN -0.047 nan 8.360 nan 0.000 0.427 110 P HA 0.010 nan 4.420 nan 0.000 0.269 110 P C -0.752 176.481 177.300 -0.112 0.000 1.215 110 P CA -0.132 62.932 63.100 -0.060 0.000 0.780 110 P CB 0.770 32.435 31.700 -0.059 0.000 0.898 111 V N 4.202 123.968 119.914 -0.247 0.000 2.385 111 V HA 0.241 4.361 4.120 -0.000 0.000 0.277 111 V C -2.270 173.615 176.094 -0.349 0.000 1.012 111 V CA -1.897 60.202 62.300 -0.335 0.000 0.832 111 V CB 1.370 32.831 31.823 -0.603 0.000 1.028 111 V HN 0.494 nan 8.190 nan 0.000 0.436 112 P HA 0.196 nan 4.420 nan 0.000 0.269 112 P C -0.476 176.790 177.300 -0.055 0.000 1.209 112 P CA 0.261 63.254 63.100 -0.180 0.000 0.776 112 P CB 0.321 31.950 31.700 -0.119 0.000 0.876 113 Y N 0.306 120.586 120.300 -0.034 0.000 2.532 113 Y HA 0.562 5.112 4.550 -0.000 0.000 0.282 113 Y C -0.782 175.224 175.900 0.176 0.000 1.013 113 Y CA -0.668 57.462 58.100 0.050 0.000 1.159 113 Y CB 0.219 38.720 38.460 0.067 0.000 1.393 113 Y HN 0.203 nan 8.280 nan 0.000 0.580 114 F N 2.845 122.703 119.950 -0.154 0.000 2.688 114 F HA 0.597 5.124 4.527 -0.000 0.000 0.308 114 F C -1.901 173.825 175.800 -0.122 0.000 1.117 114 F CA -0.708 57.270 58.000 -0.037 0.000 0.976 114 F CB 1.721 40.798 39.000 0.128 0.000 1.291 114 F HN 0.181 nan 8.300 nan 0.000 0.439 115 Q N 4.630 123.873 119.800 -0.928 0.000 2.438 115 Q HA 0.471 4.811 4.340 -0.000 0.000 0.272 115 Q C -2.340 173.206 176.000 -0.757 0.000 0.994 115 Q CA -1.168 54.289 55.803 -0.577 0.000 0.887 115 Q CB 2.422 30.979 28.738 -0.302 0.000 1.432 115 Q HN 0.478 nan 8.270 nan 0.000 0.392 116 K N 3.626 123.810 120.400 -0.360 0.000 2.793 116 K HA 0.369 4.689 4.320 -0.000 0.000 0.269 116 K C -1.777 174.782 176.600 -0.068 0.000 1.124 116 K CA -0.095 56.068 56.287 -0.207 0.000 1.074 116 K CB 0.798 33.250 32.500 -0.080 0.000 1.322 116 K HN 0.856 nan 8.250 nan 0.000 0.532 117 L N 2.652 123.829 121.223 -0.076 0.000 2.375 117 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 117 L C 1.081 177.935 176.870 -0.026 0.000 1.058 117 L CA -1.479 53.336 54.840 -0.042 0.000 0.803 117 L CB 1.201 43.228 42.059 -0.052 0.000 1.212 117 L HN 0.208 nan 8.230 nan 0.000 0.451 118 V N -1.087 118.818 119.914 -0.015 0.000 3.051 118 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 118 V C 0.605 176.690 176.094 -0.014 0.000 1.083 118 V CA -0.731 61.564 62.300 -0.009 0.000 1.104 118 V CB 1.110 32.930 31.823 -0.004 0.000 1.027 118 V HN 0.921 nan 8.190 nan 0.000 0.483 119 S N 1.356 117.049 115.700 -0.011 0.000 2.624 119 S HA 0.315 4.785 4.470 -0.000 0.000 0.263 119 S C 0.373 174.966 174.600 -0.011 0.000 1.287 119 S CA 0.120 58.312 58.200 -0.013 0.000 0.990 119 S CB -0.226 62.969 63.200 -0.009 0.000 0.950 119 S HN 1.227 nan 8.310 nan 0.000 0.561 120 N N -1.108 117.585 118.700 -0.012 0.000 2.708 120 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 120 N C 0.217 175.719 175.510 -0.013 0.000 1.097 120 N CA 0.629 53.672 53.050 -0.011 0.000 0.710 120 N CB -1.338 37.144 38.487 -0.008 0.000 1.032 120 N HN 0.586 nan 8.380 nan 0.000 0.551 121 I N 1.262 121.823 120.570 -0.016 0.000 2.567 121 I HA -0.188 3.982 4.170 -0.000 0.000 0.257 121 I C 1.636 177.743 176.117 -0.018 0.000 1.184 121 I CA 1.643 62.932 61.300 -0.018 0.000 1.451 121 I CB -0.111 37.875 38.000 -0.024 0.000 1.089 121 I HN 0.274 nan 8.210 nan 0.000 0.441 122 D N -0.867 119.523 120.400 -0.016 0.000 2.363 122 D HA -0.114 4.526 4.640 -0.000 0.000 0.226 122 D C 1.388 177.681 176.300 -0.012 0.000 1.020 122 D CA 0.691 54.682 54.000 -0.015 0.000 0.892 122 D CB -0.335 40.457 40.800 -0.014 0.000 0.900 122 D HN 0.505 nan 8.370 nan 0.000 0.531 123 E N -0.828 119.365 120.200 -0.011 0.000 2.562 123 E HA 0.227 4.577 4.350 -0.000 0.000 0.214 123 E C 0.223 176.817 176.600 -0.009 0.000 0.979 123 E CA -0.294 56.100 56.400 -0.009 0.000 1.002 123 E CB 0.725 30.421 29.700 -0.008 0.000 1.048 123 E HN 0.146 nan 8.360 nan 0.000 0.488 124 R N 0.560 121.054 120.500 -0.011 0.000 2.856 124 R HA 0.499 4.839 4.340 -0.000 0.000 0.258 124 R C -0.376 175.917 176.300 -0.012 0.000 1.066 124 R CA -0.776 55.317 56.100 -0.011 0.000 1.045 124 R CB 1.418 31.712 30.300 -0.011 0.000 1.178 124 R HN -0.018 nan 8.270 nan 0.000 0.499 125 M N 1.505 121.098 119.600 -0.012 0.000 2.188 125 M HA 0.421 4.902 4.480 -0.000 0.000 0.357 125 M C -0.926 175.366 176.300 -0.014 0.000 1.204 125 M CA -0.290 55.003 55.300 -0.012 0.000 1.095 125 M CB 1.347 33.939 32.600 -0.013 0.000 1.604 125 M HN 0.775 nan 8.290 nan 0.000 0.464 126 A N 5.609 128.420 122.820 -0.014 0.000 2.304 126 A HA 0.659 4.979 4.320 -0.000 0.000 0.301 126 A C -1.132 176.445 177.584 -0.011 0.000 1.132 126 A CA -0.692 51.336 52.037 -0.016 0.000 0.819 126 A CB 0.748 19.734 19.000 -0.023 0.000 1.094 126 A HN 0.959 nan 8.150 nan 0.000 0.492 127 L N 3.510 124.727 121.223 -0.010 0.000 2.442 127 L HA 0.403 4.743 4.340 -0.000 0.000 0.261 127 L C -1.196 175.674 176.870 -0.000 0.000 1.000 127 L CA -0.323 54.512 54.840 -0.008 0.000 0.882 127 L CB 0.690 42.738 42.059 -0.019 0.000 1.207 127 L HN 0.668 nan 8.230 nan 0.000 0.443 128 I N 4.233 124.807 120.570 0.006 0.000 2.352 128 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 128 I C -0.051 176.080 176.117 0.022 0.000 1.036 128 I CA -0.290 61.015 61.300 0.009 0.000 1.336 128 I CB 1.619 39.620 38.000 0.002 0.000 1.407 128 I HN 0.229 nan 8.210 nan 0.000 0.497 129 V N 6.077 126.005 119.914 0.024 0.000 2.487 129 V HA 0.610 4.730 4.120 -0.000 0.000 0.298 129 V C -1.394 174.725 176.094 0.042 0.000 1.028 129 V CA -0.026 62.293 62.300 0.032 0.000 0.860 129 V CB 1.901 33.740 31.823 0.027 0.000 0.991 129 V HN 0.797 nan 8.190 nan 0.000 0.427 130 D N 5.484 125.912 120.400 0.047 0.000 2.977 130 D HA 0.560 5.200 4.640 -0.000 0.000 0.220 130 D C -2.285 174.051 176.300 0.060 0.000 1.267 130 D CA -1.362 52.672 54.000 0.057 0.000 0.884 130 D CB 3.098 43.925 40.800 0.045 0.000 1.667 130 D HN 0.256 nan 8.370 nan 0.000 0.536 131 P HA -0.063 nan 4.420 nan 0.000 0.214 131 P C -0.031 177.310 177.300 0.069 0.000 1.169 131 P CA 1.610 64.758 63.100 0.079 0.000 0.908 131 P CB 0.210 31.984 31.700 0.122 0.000 0.791 132 M N -1.685 117.955 119.600 0.068 0.000 2.464 132 M HA 0.380 4.860 4.480 -0.000 0.000 0.308 132 M C -0.968 175.353 176.300 0.035 0.000 1.127 132 M CA -0.954 54.378 55.300 0.053 0.000 0.913 132 M CB 2.637 35.271 32.600 0.057 0.000 1.689 132 M HN -0.310 nan 8.290 nan 0.000 0.445 133 L N 2.576 123.818 121.223 0.031 0.000 2.335 133 L HA 0.642 4.982 4.340 -0.000 0.000 0.268 133 L C 0.138 177.017 176.870 0.016 0.000 1.037 133 L CA 0.204 55.058 54.840 0.023 0.000 0.895 133 L CB 0.536 42.611 42.059 0.027 0.000 1.266 133 L HN 0.901 nan 8.230 nan 0.000 0.439 134 A N 2.368 125.188 122.820 0.001 0.000 2.109 134 A HA 0.071 4.391 4.320 -0.000 0.000 0.220 134 A C 1.787 179.371 177.584 -0.000 0.000 1.613 134 A CA 1.218 53.252 52.037 -0.006 0.000 0.620 134 A CB -0.768 18.205 19.000 -0.046 0.000 1.212 134 A HN 0.681 nan 8.150 nan 0.000 0.508 135 T N -4.130 110.420 114.554 -0.007 0.000 3.014 135 T HA 0.376 4.726 4.350 -0.000 0.000 0.263 135 T C 1.444 176.148 174.700 0.006 0.000 1.078 135 T CA 1.414 63.514 62.100 0.001 0.000 1.135 135 T CB 0.117 68.984 68.868 -0.002 0.000 0.895 135 T HN 1.989 nan 8.240 nan 0.000 0.480 136 G N 0.133 108.938 108.800 0.007 0.000 2.176 136 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.232 136 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.232 136 G C 1.133 176.044 174.900 0.018 0.000 0.986 136 G CA 0.106 45.216 45.100 0.016 0.000 0.643 136 G HN 0.889 nan 8.290 nan 0.000 0.522 137 G N 0.765 109.571 108.800 0.009 0.000 2.446 137 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.217 137 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.217 137 G C 1.950 176.853 174.900 0.005 0.000 1.168 137 G CA 2.248 47.352 45.100 0.008 0.000 0.771 137 G HN 0.851 nan 8.290 nan 0.000 0.551 138 S N -0.108 115.591 115.700 -0.001 0.000 2.345 138 S HA -0.094 4.376 4.470 -0.000 0.000 0.220 138 S C 2.498 177.094 174.600 -0.007 0.000 1.031 138 S CA 1.140 59.333 58.200 -0.011 0.000 0.996 138 S CB -0.380 62.815 63.200 -0.008 0.000 0.882 138 S HN 0.160 nan 8.310 nan 0.000 0.445 139 V N 2.172 122.089 119.914 0.006 0.000 2.343 139 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 139 V C 2.071 178.173 176.094 0.013 0.000 1.051 139 V CA 1.550 63.854 62.300 0.007 0.000 1.036 139 V CB -0.657 31.178 31.823 0.020 0.000 0.654 139 V HN 0.434 nan 8.190 nan 0.000 0.451 140 I N 0.288 120.890 120.570 0.054 0.000 2.226 140 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 140 I C 2.641 178.815 176.117 0.094 0.000 1.100 140 I CA 1.498 62.877 61.300 0.132 0.000 1.374 140 I CB -0.581 37.496 38.000 0.128 0.000 1.057 140 I HN 0.291 nan 8.210 nan 0.000 0.413 141 A N 0.539 123.381 122.820 0.036 0.000 1.933 141 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 141 A C 2.441 180.009 177.584 -0.027 0.000 1.175 141 A CA 2.444 54.484 52.037 0.006 0.000 0.628 141 A CB -1.120 17.868 19.000 -0.021 0.000 0.814 141 A HN 0.521 nan 8.150 nan 0.000 0.444 142 T N -2.236 112.292 114.554 -0.044 0.000 3.023 142 T HA 0.080 4.430 4.350 -0.000 0.000 0.266 142 T C 1.746 176.392 174.700 -0.089 0.000 1.093 142 T CA 1.117 63.178 62.100 -0.065 0.000 1.129 142 T CB -0.464 68.368 68.868 -0.060 0.000 0.899 142 T HN 0.347 nan 8.240 nan 0.000 0.491 143 I N 1.407 121.900 120.570 -0.128 0.000 2.439 143 I HA -0.071 4.099 4.170 -0.000 0.000 0.251 143 I C 2.235 178.205 176.117 -0.245 0.000 1.139 143 I CA 1.110 62.256 61.300 -0.256 0.000 1.438 143 I CB -0.327 37.364 38.000 -0.515 0.000 1.085 143 I HN 0.187 nan 8.210 nan 0.000 0.427 144 D N 1.156 121.483 120.400 -0.122 0.000 2.104 144 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 144 D C 2.344 178.619 176.300 -0.043 0.000 0.994 144 D CA 1.235 55.225 54.000 -0.017 0.000 0.830 144 D CB -0.321 40.508 40.800 0.048 0.000 0.959 144 D HN 0.250 nan 8.370 nan 0.000 0.452 145 L N 0.335 121.524 121.223 -0.056 0.000 1.990 145 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 145 L C 2.634 179.466 176.870 -0.063 0.000 1.072 145 L CA 1.013 55.816 54.840 -0.061 0.000 0.755 145 L CB -0.403 41.613 42.059 -0.072 0.000 0.889 145 L HN 0.067 nan 8.230 nan 0.000 0.432 146 L N -0.772 120.406 121.223 -0.074 0.000 2.017 146 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 146 L C 2.643 179.478 176.870 -0.060 0.000 1.073 146 L CA 1.424 56.223 54.840 -0.068 0.000 0.745 146 L CB -0.550 41.463 42.059 -0.076 0.000 0.894 146 L HN 0.223 nan 8.230 nan 0.000 0.432 147 K N 0.166 120.525 120.400 -0.070 0.000 2.097 147 K HA -0.223 4.097 4.320 -0.000 0.000 0.206 147 K C 2.188 178.773 176.600 -0.026 0.000 1.049 147 K CA 1.252 57.512 56.287 -0.044 0.000 0.933 147 K CB -0.097 32.382 32.500 -0.036 0.000 0.717 147 K HN 0.170 nan 8.250 nan 0.000 0.442 148 K N 0.717 121.101 120.400 -0.026 0.000 2.097 148 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 148 K C 1.711 178.296 176.600 -0.025 0.000 1.049 148 K CA 1.263 57.537 56.287 -0.021 0.000 0.933 148 K CB -0.040 32.446 32.500 -0.023 0.000 0.717 148 K HN 0.111 nan 8.250 nan 0.000 0.442 149 A N -0.100 122.701 122.820 -0.033 0.000 2.235 149 A HA 0.153 4.473 4.320 -0.000 0.000 0.208 149 A C 1.213 178.781 177.584 -0.026 0.000 1.172 149 A CA 0.939 52.957 52.037 -0.032 0.000 0.786 149 A CB -0.427 18.550 19.000 -0.040 0.000 0.804 149 A HN 0.561 nan 8.150 nan 0.000 0.479 150 G N -1.984 106.802 108.800 -0.023 0.000 2.157 150 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.239 150 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.239 150 G C 0.405 175.293 174.900 -0.020 0.000 0.982 150 G CA 0.143 45.231 45.100 -0.018 0.000 0.650 150 G HN 1.069 nan 8.290 nan 0.000 0.527 151 C N 2.131 121.415 119.300 -0.026 0.000 2.632 151 C HA 0.656 5.116 4.460 -0.000 0.000 0.415 151 C C 1.822 176.797 174.990 -0.025 0.000 1.332 151 C CA 0.822 59.824 59.018 -0.027 0.000 1.874 151 C CB 0.525 28.244 27.740 -0.035 0.000 2.596 151 C HN 1.108 nan 8.230 nan 0.000 0.590 152 S N 2.171 117.860 115.700 -0.018 0.000 2.819 152 S HA 0.250 4.720 4.470 -0.000 0.000 0.249 152 S C -0.084 174.511 174.600 -0.008 0.000 1.030 152 S CA 0.064 58.256 58.200 -0.012 0.000 1.052 152 S CB -0.188 63.008 63.200 -0.006 0.000 1.017 152 S HN 1.215 nan 8.310 nan 0.000 0.576 153 S N 0.885 116.579 115.700 -0.010 0.000 2.673 153 S HA 0.720 5.190 4.470 -0.000 0.000 0.256 153 S C -0.911 173.687 174.600 -0.004 0.000 1.141 153 S CA -0.690 57.508 58.200 -0.002 0.000 1.109 153 S CB 0.239 63.440 63.200 0.001 0.000 1.101 153 S HN 0.335 nan 8.310 nan 0.000 0.471 154 I N 2.344 122.913 120.570 -0.002 0.000 2.569 154 I HA 0.569 4.739 4.170 -0.000 0.000 0.296 154 I C -0.361 175.775 176.117 0.031 0.000 1.028 154 I CA -0.728 60.570 61.300 -0.002 0.000 1.082 154 I CB 2.398 40.377 38.000 -0.036 0.000 1.264 154 I HN 0.486 nan 8.210 nan 0.000 0.429 155 K N 4.260 124.689 120.400 0.047 0.000 2.371 155 K HA 0.731 5.051 4.320 -0.000 0.000 0.251 155 K C -1.516 175.140 176.600 0.093 0.000 0.934 155 K CA -0.786 55.569 56.287 0.114 0.000 0.798 155 K CB 2.992 35.569 32.500 0.129 0.000 1.204 155 K HN 0.230 nan 8.250 nan 0.000 0.427 156 V N 4.214 124.208 119.914 0.134 0.000 2.409 156 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 156 V C -0.614 175.564 176.094 0.141 0.000 1.020 156 V CA -0.859 61.499 62.300 0.097 0.000 0.848 156 V CB 1.121 32.983 31.823 0.064 0.000 0.990 156 V HN 0.564 nan 8.190 nan 0.000 0.430 157 L N 6.502 127.782 121.223 0.095 0.000 2.287 157 L HA 0.836 5.176 4.340 -0.000 0.000 0.287 157 L C -0.376 176.537 176.870 0.071 0.000 1.022 157 L CA -0.727 54.170 54.840 0.095 0.000 0.814 157 L CB 1.675 43.759 42.059 0.042 0.000 1.217 157 L HN 0.598 nan 8.230 nan 0.000 0.420 158 V N 0.988 120.948 119.914 0.077 0.000 3.049 158 V HA 0.458 4.578 4.120 -0.000 0.000 0.309 158 V C 0.317 176.442 176.094 0.051 0.000 1.148 158 V CA -0.784 61.550 62.300 0.058 0.000 0.990 158 V CB 2.229 34.084 31.823 0.054 0.000 1.039 158 V HN 0.696 nan 8.190 nan 0.000 0.430 159 L N 2.286 123.533 121.223 0.039 0.000 2.034 159 L HA 0.231 4.571 4.340 -0.000 0.000 0.203 159 L C 0.827 177.718 176.870 0.034 0.000 1.074 159 L CA 1.634 56.489 54.840 0.026 0.000 0.748 159 L CB 0.044 42.105 42.059 0.004 0.000 0.905 159 L HN 0.807 nan 8.230 nan 0.000 0.439 160 V N -3.192 116.747 119.914 0.042 0.000 2.914 160 V HA 0.918 5.038 4.120 -0.000 0.000 0.314 160 V C -0.705 175.414 176.094 0.043 0.000 1.084 160 V CA -0.760 61.566 62.300 0.044 0.000 0.963 160 V CB 1.546 33.400 31.823 0.052 0.000 1.025 160 V HN 0.068 nan 8.190 nan 0.000 0.432 161 A N 2.259 125.101 122.820 0.038 0.000 2.486 161 A HA 0.994 5.314 4.320 -0.000 0.000 0.300 161 A C -0.209 177.392 177.584 0.030 0.000 1.048 161 A CA -0.275 51.782 52.037 0.032 0.000 0.696 161 A CB 1.610 20.627 19.000 0.028 0.000 1.278 161 A HN 2.285 nan 8.150 nan 0.000 0.405 162 A N 2.698 125.534 122.820 0.027 0.000 2.304 162 A HA 0.733 5.053 4.320 -0.000 0.000 0.301 162 A C -1.875 175.721 177.584 0.020 0.000 1.132 162 A CA -1.699 50.354 52.037 0.027 0.000 0.819 162 A CB 0.277 19.295 19.000 0.029 0.000 1.094 162 A HN 0.486 nan 8.150 nan 0.000 0.492 163 P HA -0.172 nan 4.420 nan 0.000 0.216 163 P C 0.830 178.136 177.300 0.010 0.000 1.150 163 P CA 1.519 64.626 63.100 0.012 0.000 0.843 163 P CB 0.265 31.972 31.700 0.012 0.000 0.787 164 E N -0.656 119.552 120.200 0.013 0.000 2.038 164 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 164 E C 2.313 178.918 176.600 0.009 0.000 1.000 164 E CA 1.806 58.212 56.400 0.010 0.000 0.803 164 E CB -1.496 28.212 29.700 0.013 0.000 0.750 164 E HN 0.220 nan 8.360 nan 0.000 0.448 165 G N 0.612 109.419 108.800 0.012 0.000 2.418 165 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 165 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 165 G C 1.625 176.533 174.900 0.013 0.000 1.158 165 G CA 0.820 45.928 45.100 0.013 0.000 0.771 165 G HN 0.174 nan 8.290 nan 0.000 0.545 166 I N 1.324 121.901 120.570 0.011 0.000 2.286 166 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 166 I C 3.265 179.385 176.117 0.004 0.000 1.115 166 I CA 0.976 62.281 61.300 0.007 0.000 1.392 166 I CB -0.257 37.745 38.000 0.002 0.000 1.065 166 I HN 0.262 nan 8.210 nan 0.000 0.418 167 A N 0.845 123.667 122.820 0.002 0.000 1.873 167 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 167 A C 2.575 180.157 177.584 -0.005 0.000 1.186 167 A CA 1.697 53.733 52.037 -0.002 0.000 0.616 167 A CB -0.770 18.229 19.000 -0.002 0.000 0.823 167 A HN 0.411 nan 8.150 nan 0.000 0.442 168 A N -0.448 122.371 122.820 -0.001 0.000 1.902 168 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 168 A C 2.141 179.722 177.584 -0.004 0.000 1.181 168 A CA 1.756 53.790 52.037 -0.006 0.000 0.623 168 A CB -0.644 18.356 19.000 0.000 0.000 0.818 168 A HN 0.716 nan 8.150 nan 0.000 0.443 169 L N 0.148 121.381 121.223 0.016 0.000 2.017 169 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 169 L C 2.275 179.164 176.870 0.031 0.000 1.073 169 L CA 2.804 57.670 54.840 0.044 0.000 0.745 169 L CB -0.712 41.377 42.059 0.050 0.000 0.894 169 L HN 0.609 nan 8.230 nan 0.000 0.432 170 E N -0.681 119.525 120.200 0.011 0.000 2.051 170 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 170 E C 2.060 178.647 176.600 -0.022 0.000 0.991 170 E CA 1.297 57.698 56.400 0.001 0.000 0.799 170 E CB -0.011 29.686 29.700 -0.005 0.000 0.748 170 E HN 0.454 nan 8.360 nan 0.000 0.449 171 K N 0.214 120.593 120.400 -0.035 0.000 2.032 171 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 171 K C 2.227 178.764 176.600 -0.106 0.000 1.048 171 K CA 1.253 57.507 56.287 -0.055 0.000 0.927 171 K CB -0.359 32.112 32.500 -0.049 0.000 0.712 171 K HN 0.200 nan 8.250 nan 0.000 0.441 172 A N 1.429 124.157 122.820 -0.153 0.000 1.898 172 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 172 A C 0.686 177.880 177.584 -0.650 0.000 1.181 172 A CA 1.093 52.904 52.037 -0.377 0.000 0.620 172 A CB -0.160 18.629 19.000 -0.351 0.000 0.819 172 A HN 0.338 nan 8.150 nan 0.000 0.442 173 H N -1.614 117.451 119.070 -0.008 0.000 2.596 173 H HA 0.183 4.739 4.556 0.000 0.000 0.240 173 H C -2.399 172.924 175.328 -0.008 0.000 1.406 173 H CA -1.114 54.930 56.048 -0.008 0.000 1.504 173 H CB 0.615 30.373 29.762 -0.006 0.000 1.688 173 H HN 0.340 nan 8.280 nan 0.000 0.546 174 P HA -0.071 nan 4.420 nan 0.000 0.239 174 P C 0.605 177.927 177.300 0.036 0.000 1.184 174 P CA 0.687 63.808 63.100 0.034 0.000 0.760 174 P CB 0.316 32.022 31.700 0.009 0.000 0.884 175 D N -0.790 119.643 120.400 0.055 0.000 2.325 175 D HA 0.056 4.696 4.640 -0.000 0.000 0.225 175 D C 0.375 176.694 176.300 0.033 0.000 1.096 175 D CA -0.281 53.741 54.000 0.037 0.000 0.844 175 D CB 0.111 40.935 40.800 0.039 0.000 0.925 175 D HN 0.022 nan 8.370 nan 0.000 0.513 176 V N 0.528 120.465 119.914 0.038 0.000 2.732 176 V HA 0.248 4.368 4.120 -0.000 0.000 0.310 176 V C 0.047 176.150 176.094 0.015 0.000 1.053 176 V CA -0.796 61.521 62.300 0.029 0.000 0.957 176 V CB 2.242 34.083 31.823 0.030 0.000 1.018 176 V HN -0.015 nan 8.190 nan 0.000 0.452 177 E N 2.991 123.208 120.200 0.029 0.000 2.166 177 E HA 0.461 4.811 4.350 -0.000 0.000 0.275 177 E C -1.118 175.462 176.600 -0.034 0.000 0.941 177 E CA -0.496 55.890 56.400 -0.024 0.000 0.784 177 E CB 2.032 31.776 29.700 0.073 0.000 1.115 177 E HN 0.336 nan 8.360 nan 0.000 0.399 178 L N 4.977 126.090 121.223 -0.184 0.000 2.319 178 L HA 0.406 4.746 4.340 -0.000 0.000 0.281 178 L C -1.645 175.068 176.870 -0.263 0.000 1.005 178 L CA -0.621 54.153 54.840 -0.109 0.000 0.828 178 L CB 0.355 42.377 42.059 -0.061 0.000 1.227 178 L HN 0.650 nan 8.230 nan 0.000 0.415 179 Y N 3.032 123.339 120.300 0.012 0.000 2.352 179 Y HA 0.559 5.109 4.550 0.000 0.000 0.339 179 Y C 0.527 176.437 175.900 0.017 0.000 0.992 179 Y CA -0.386 57.723 58.100 0.015 0.000 1.100 179 Y CB 2.150 40.617 38.460 0.013 0.000 1.192 179 Y HN 0.502 nan 8.280 nan 0.000 0.458 180 T N 0.448 115.083 114.554 0.135 0.000 2.868 180 T HA 0.648 4.998 4.350 -0.000 0.000 0.306 180 T C 0.139 174.888 174.700 0.082 0.000 1.224 180 T CA -0.059 62.096 62.100 0.091 0.000 1.012 180 T CB 1.324 70.224 68.868 0.053 0.000 1.221 180 T HN 0.665 nan 8.240 nan 0.000 0.499 181 A N 1.571 124.429 122.820 0.063 0.000 2.195 181 A HA 0.617 4.937 4.320 -0.000 0.000 0.210 181 A C 0.785 178.397 177.584 0.047 0.000 1.165 181 A CA 0.511 52.581 52.037 0.056 0.000 0.806 181 A CB -0.100 18.924 19.000 0.039 0.000 0.847 181 A HN 0.998 nan 8.150 nan 0.000 0.482 182 S N -0.688 115.037 115.700 0.042 0.000 2.586 182 S HA 0.430 4.900 4.470 -0.000 0.000 0.296 182 S C -1.526 173.093 174.600 0.033 0.000 1.120 182 S CA -0.590 57.632 58.200 0.036 0.000 0.927 182 S CB 0.337 63.557 63.200 0.034 0.000 1.114 182 S HN 0.233 nan 8.310 nan 0.000 0.453 183 I N 4.342 124.928 120.570 0.028 0.000 2.297 183 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 183 I C 0.074 176.206 176.117 0.026 0.000 1.033 183 I CA -0.539 60.775 61.300 0.024 0.000 1.253 183 I CB 0.978 38.988 38.000 0.017 0.000 1.396 183 I HN 0.601 nan 8.210 nan 0.000 0.476 184 D N 3.655 124.073 120.400 0.030 0.000 2.425 184 D HA 0.115 4.755 4.640 -0.000 0.000 0.274 184 D C 1.039 177.357 176.300 0.030 0.000 1.242 184 D CA -0.168 53.852 54.000 0.033 0.000 1.060 184 D CB 0.607 41.433 40.800 0.042 0.000 1.112 184 D HN 0.447 nan 8.370 nan 0.000 0.561 185 Q N -0.638 119.182 119.800 0.033 0.000 2.096 185 Q HA 0.271 4.611 4.340 -0.000 0.000 0.197 185 Q C 0.656 176.673 176.000 0.029 0.000 0.964 185 Q CA 0.839 56.659 55.803 0.029 0.000 0.838 185 Q CB 0.352 29.107 28.738 0.029 0.000 0.906 185 Q HN 0.514 nan 8.270 nan 0.000 0.444 186 G N -0.977 107.845 108.800 0.037 0.000 2.360 186 G HA2 0.317 4.277 3.960 -0.000 0.000 0.276 186 G HA3 0.317 4.277 3.960 -0.000 0.000 0.276 186 G C -1.969 172.961 174.900 0.050 0.000 1.256 186 G CA -1.047 44.074 45.100 0.036 0.000 0.890 186 G HN 0.013 nan 8.290 nan 0.000 0.486 187 L N 1.613 122.866 121.223 0.050 0.000 2.334 187 L HA 0.454 4.794 4.340 -0.000 0.000 0.276 187 L C 0.246 177.162 176.870 0.077 0.000 1.014 187 L CA -1.176 53.706 54.840 0.070 0.000 0.815 187 L CB 1.945 44.038 42.059 0.057 0.000 1.268 187 L HN 0.823 nan 8.230 nan 0.000 0.428 188 N N 1.010 119.779 118.700 0.116 0.000 2.418 188 N HA 0.079 4.819 4.740 -0.000 0.000 0.283 188 N C 0.555 176.114 175.510 0.081 0.000 1.267 188 N CA -0.468 52.643 53.050 0.101 0.000 0.975 188 N CB 0.402 38.971 38.487 0.136 0.000 1.167 188 N HN 0.510 nan 8.380 nan 0.000 0.581 189 E N -0.649 119.554 120.200 0.005 0.000 2.065 189 E HA -0.233 4.117 4.350 -0.000 0.000 0.201 189 E C 1.047 177.571 176.600 -0.127 0.000 1.016 189 E CA 1.931 58.247 56.400 -0.141 0.000 0.818 189 E CB -0.521 28.963 29.700 -0.360 0.000 0.749 189 E HN 0.579 nan 8.360 nan 0.000 0.453 190 H N -0.639 118.507 119.070 0.127 0.000 2.547 190 H HA 0.230 4.786 4.556 0.000 0.000 0.274 190 H C 0.906 176.441 175.328 0.346 0.000 1.024 190 H CA 0.628 56.803 56.048 0.211 0.000 1.155 190 H CB 0.020 29.879 29.762 0.162 0.000 1.344 190 H HN 0.376 nan 8.280 nan 0.000 0.598 191 G N 0.839 109.823 108.800 0.306 0.000 2.182 191 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 191 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 191 G C -0.704 174.235 174.900 0.065 0.000 1.042 191 G CA -0.233 44.960 45.100 0.155 0.000 0.775 191 G HN 0.347 nan 8.290 nan 0.000 0.501 192 Y N -0.536 119.817 120.300 0.088 0.000 2.341 192 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 192 Y C 1.267 177.205 175.900 0.063 0.000 1.014 192 Y CA -1.513 56.631 58.100 0.074 0.000 1.111 192 Y CB 0.969 39.473 38.460 0.073 0.000 1.194 192 Y HN 0.187 nan 8.280 nan 0.000 0.462 193 I N 4.840 125.497 120.570 0.144 0.000 2.752 193 I HA -0.021 4.149 4.170 -0.000 0.000 0.289 193 I C -0.150 176.041 176.117 0.123 0.000 1.197 193 I CA 0.948 62.313 61.300 0.108 0.000 1.432 193 I CB 0.083 38.129 38.000 0.077 0.000 1.359 193 I HN 0.413 nan 8.210 nan 0.000 0.571 194 I N 8.065 128.691 120.570 0.094 0.000 2.498 194 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 194 I C -1.738 174.415 176.117 0.060 0.000 1.032 194 I CA -1.767 59.581 61.300 0.081 0.000 1.073 194 I CB 2.400 40.446 38.000 0.077 0.000 1.251 194 I HN 0.323 nan 8.210 nan 0.000 0.426 195 P HA -0.090 nan 4.420 nan 0.000 0.215 195 P C 0.731 178.077 177.300 0.077 0.000 1.157 195 P CA 1.361 64.496 63.100 0.058 0.000 0.868 195 P CB 0.161 31.890 31.700 0.047 0.000 0.788 196 G N -0.485 108.362 108.800 0.078 0.000 2.645 196 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.246 196 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.246 196 G C -0.530 174.437 174.900 0.111 0.000 1.322 196 G CA 0.105 45.263 45.100 0.096 0.000 0.898 196 G HN 0.391 nan 8.290 nan 0.000 0.573 197 L N -2.598 118.712 121.223 0.146 0.000 3.165 197 L HA 0.709 5.049 4.340 -0.000 0.000 0.327 197 L C 1.113 178.096 176.870 0.189 0.000 1.294 197 L CA 0.687 55.639 54.840 0.185 0.000 0.838 197 L CB 0.257 42.464 42.059 0.247 0.000 1.274 197 L HN 2.757 nan 8.230 nan 0.000 0.590 198 G N 0.617 109.509 108.800 0.153 0.000 2.525 198 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 198 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 198 G C -0.649 174.362 174.900 0.186 0.000 1.238 198 G CA 0.322 45.503 45.100 0.135 0.000 0.926 198 G HN 0.599 nan 8.290 nan 0.000 0.574 199 D N 0.904 121.386 120.400 0.137 0.000 2.456 199 D HA 0.688 5.328 4.640 -0.000 0.000 0.219 199 D C 1.287 177.642 176.300 0.093 0.000 1.126 199 D CA 1.047 55.138 54.000 0.150 0.000 0.890 199 D CB 0.681 41.569 40.800 0.147 0.000 1.025 199 D HN 0.863 nan 8.370 nan 0.000 0.511 200 A N 3.290 126.201 122.820 0.152 0.000 1.873 200 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 200 A C 2.186 179.896 177.584 0.210 0.000 1.193 200 A CA 1.883 54.056 52.037 0.227 0.000 0.629 200 A CB -1.201 17.961 19.000 0.271 0.000 0.826 200 A HN 0.640 nan 8.150 nan 0.000 0.447 201 G N -0.291 108.625 108.800 0.194 0.000 2.513 201 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.219 201 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.219 201 G C 1.193 176.244 174.900 0.251 0.000 1.160 201 G CA 1.450 46.690 45.100 0.233 0.000 0.767 201 G HN 0.488 nan 8.290 nan 0.000 0.571 202 D N 0.410 120.881 120.400 0.118 0.000 2.097 202 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 202 D C 2.553 178.868 176.300 0.025 0.000 0.984 202 D CA 0.772 54.816 54.000 0.075 0.000 0.826 202 D CB -0.193 40.620 40.800 0.022 0.000 0.973 202 D HN 0.277 nan 8.370 nan 0.000 0.460 203 K N 0.334 120.668 120.400 -0.110 0.000 2.097 203 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 203 K C 2.288 178.755 176.600 -0.222 0.000 1.049 203 K CA 0.659 56.734 56.287 -0.353 0.000 0.933 203 K CB -0.063 31.854 32.500 -0.972 0.000 0.717 203 K HN 0.223 nan 8.250 nan 0.000 0.442 204 I N -0.268 120.302 120.570 0.001 0.000 2.252 204 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 204 I C 1.647 177.684 176.117 -0.134 0.000 1.102 204 I CA 1.317 62.652 61.300 0.057 0.000 1.385 204 I CB -0.131 37.944 38.000 0.125 0.000 1.064 204 I HN 0.008 nan 8.210 nan 0.000 0.414 205 F N 0.551 120.514 119.950 0.020 0.000 2.754 205 F HA 0.266 4.793 4.527 -0.000 0.000 0.297 205 F C 1.784 177.579 175.800 -0.008 0.000 1.122 205 F CA 0.547 58.554 58.000 0.012 0.000 1.400 205 F CB -0.135 38.873 39.000 0.013 0.000 1.117 205 F HN 0.155 nan 8.300 nan 0.000 0.587 206 G N 1.219 110.083 108.800 0.106 0.000 2.176 206 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 206 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 206 G C 0.406 175.336 174.900 0.050 0.000 1.024 206 G CA 0.542 45.667 45.100 0.042 0.000 0.755 206 G HN 0.489 nan 8.290 nan 0.000 0.507 207 T N -3.723 110.873 114.554 0.070 0.000 2.850 207 T HA 0.883 5.233 4.350 -0.000 0.000 0.269 207 T C 0.065 174.769 174.700 0.006 0.000 1.075 207 T CA -0.073 62.047 62.100 0.034 0.000 0.987 207 T CB 2.276 71.162 68.868 0.029 0.000 1.889 207 T HN 0.234 nan 8.240 nan 0.000 0.584 208 K N 0.000 120.395 120.400 -0.008 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 208 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543