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 4eug_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPYFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APQPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQHG ETPIDWMPVL PAESE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.784 176.870 -0.143 0.000 1.165 5 L CA 0.000 54.768 54.840 -0.120 0.000 0.813 5 L CB 0.000 41.943 42.059 -0.193 0.000 0.961 6 T N -2.653 111.838 114.554 -0.105 0.000 2.949 6 T HA 0.458 4.808 4.350 0.001 0.000 0.287 6 T C 0.984 175.661 174.700 -0.039 0.000 1.034 6 T CA -0.415 61.635 62.100 -0.083 0.000 1.018 6 T CB 0.945 69.839 68.868 0.043 0.000 1.135 6 T HN 0.552 nan 8.240 nan 0.000 0.532 7 W N -0.490 120.859 121.300 0.083 0.000 2.321 7 W HA -0.127 4.535 4.660 0.002 0.000 0.306 7 W C 2.609 179.142 176.519 0.023 0.000 1.217 7 W CA 1.440 58.832 57.345 0.079 0.000 1.257 7 W CB -0.409 29.147 29.460 0.160 0.000 1.145 7 W HN 0.944 nan 8.180 nan 0.000 0.509 8 H N 0.269 119.460 119.070 0.202 0.000 2.428 8 H HA -0.130 4.426 4.556 0.000 0.000 0.296 8 H C 1.742 177.089 175.328 0.031 0.000 1.062 8 H CA 2.055 58.147 56.048 0.074 0.000 1.350 8 H CB -0.372 29.413 29.762 0.038 0.000 1.403 8 H HN -0.095 nan 8.280 nan 0.000 0.533 9 D N -0.185 120.227 120.400 0.020 0.000 2.116 9 D HA -0.160 4.480 4.640 0.001 0.000 0.193 9 D C 2.214 178.438 176.300 -0.126 0.000 0.998 9 D CA 2.067 56.022 54.000 -0.075 0.000 0.836 9 D CB -0.402 40.359 40.800 -0.065 0.000 0.951 9 D HN 0.479 nan 8.370 nan 0.000 0.449 10 V N -1.760 118.102 119.914 -0.088 0.000 3.235 10 V HA 0.110 4.231 4.120 0.001 0.000 0.259 10 V C 1.995 178.077 176.094 -0.019 0.000 1.133 10 V CA 0.601 62.854 62.300 -0.078 0.000 1.128 10 V CB -0.389 31.370 31.823 -0.106 0.000 0.757 10 V HN 0.051 nan 8.190 nan 0.000 0.469 11 L N 0.152 121.355 121.223 -0.035 0.000 2.664 11 L HA 0.472 4.812 4.340 0.001 0.000 0.233 11 L C 2.646 179.390 176.870 -0.210 0.000 1.113 11 L CA 0.656 55.456 54.840 -0.066 0.000 0.896 11 L CB -0.147 41.901 42.059 -0.018 0.000 1.163 11 L HN 0.305 nan 8.230 nan 0.000 0.497 12 A N 0.652 123.257 122.820 -0.360 0.000 1.892 12 A HA -0.290 4.030 4.320 0.001 0.000 0.218 12 A C 2.190 179.633 177.584 -0.235 0.000 1.188 12 A CA 2.287 54.039 52.037 -0.476 0.000 0.631 12 A CB -0.355 18.292 19.000 -0.589 0.000 0.822 12 A HN 0.487 nan 8.150 nan 0.000 0.447 13 E N -0.674 119.432 120.200 -0.157 0.000 2.072 13 E HA -0.235 4.115 4.350 0.001 0.000 0.191 13 E C 1.961 178.513 176.600 -0.081 0.000 0.985 13 E CA 1.326 57.673 56.400 -0.089 0.000 0.801 13 E CB -0.154 29.520 29.700 -0.045 0.000 0.750 13 E HN 0.558 nan 8.360 nan 0.000 0.452 14 E N 0.984 121.135 120.200 -0.082 0.000 2.130 14 E HA -0.185 4.165 4.350 0.001 0.000 0.196 14 E C 1.388 177.822 176.600 -0.277 0.000 0.998 14 E CA 1.468 57.829 56.400 -0.065 0.000 0.806 14 E CB 0.040 29.744 29.700 0.006 0.000 0.738 14 E HN 0.161 nan 8.360 nan 0.000 0.459 15 K N -0.353 119.795 120.400 -0.420 0.000 2.525 15 K HA 0.009 4.329 4.320 0.001 0.000 0.192 15 K C 1.052 177.535 176.600 -0.195 0.000 1.029 15 K CA 0.318 56.187 56.287 -0.698 0.000 1.029 15 K CB 0.290 32.427 32.500 -0.605 0.000 0.814 15 K HN 0.113 nan 8.250 nan 0.000 0.503 16 Q N 0.257 119.988 119.800 -0.116 0.000 2.247 16 Q HA 0.086 4.426 4.340 0.001 0.000 0.211 16 Q C -0.093 175.900 176.000 -0.011 0.000 0.861 16 Q CA 0.293 56.076 55.803 -0.033 0.000 0.949 16 Q CB 0.670 29.391 28.738 -0.028 0.000 1.115 16 Q HN 0.220 nan 8.270 nan 0.000 0.507 17 Q N 0.888 120.678 119.800 -0.017 0.000 2.352 17 Q HA 0.100 4.440 4.340 0.001 0.000 0.260 17 Q C -1.608 174.391 176.000 -0.002 0.000 0.976 17 Q CA -1.596 54.229 55.803 0.037 0.000 0.881 17 Q CB 0.379 29.216 28.738 0.165 0.000 1.235 17 Q HN -0.046 nan 8.270 nan 0.000 0.419 18 P HA -0.211 nan 4.420 nan 0.000 0.216 18 P C 1.195 178.488 177.300 -0.012 0.000 1.153 18 P CA 1.500 64.608 63.100 0.013 0.000 0.858 18 P CB -0.158 31.569 31.700 0.044 0.000 0.789 19 Y N -1.585 118.727 120.300 0.019 0.000 2.207 19 Y HA -0.207 4.343 4.550 -0.001 0.000 0.287 19 Y C 2.085 177.960 175.900 -0.042 0.000 1.156 19 Y CA 1.028 59.120 58.100 -0.013 0.000 1.182 19 Y CB -1.578 36.890 38.460 0.014 0.000 0.979 19 Y HN -0.084 nan 8.280 nan 0.000 0.521 20 F N 0.873 120.096 119.950 -1.212 0.000 2.149 20 F HA -0.031 4.497 4.527 0.002 0.000 0.294 20 F C 1.915 177.380 175.800 -0.559 0.000 1.095 20 F CA 1.411 58.761 58.000 -1.083 0.000 1.276 20 F CB -0.437 37.968 39.000 -0.992 0.000 1.023 20 F HN 0.060 nan 8.300 nan 0.000 0.480 21 L N 0.384 121.441 121.223 -0.277 0.000 2.131 21 L HA -0.227 4.113 4.340 0.001 0.000 0.210 21 L C 2.049 178.738 176.870 -0.302 0.000 1.092 21 L CA 1.489 56.175 54.840 -0.257 0.000 0.759 21 L CB -0.871 41.131 42.059 -0.096 0.000 0.903 21 L HN 0.236 nan 8.230 nan 0.000 0.435 22 N N -0.574 117.964 118.700 -0.270 0.000 2.331 22 N HA -0.136 4.604 4.740 0.001 0.000 0.180 22 N C 1.687 177.000 175.510 -0.327 0.000 1.019 22 N CA 1.368 54.279 53.050 -0.231 0.000 0.881 22 N CB 0.052 38.452 38.487 -0.145 0.000 0.972 22 N HN 0.113 nan 8.380 nan 0.000 0.435 23 T N 0.647 114.900 114.554 -0.502 0.000 2.708 23 T HA -0.049 4.302 4.350 0.001 0.000 0.266 23 T C 1.841 176.173 174.700 -0.613 0.000 1.037 23 T CA 0.914 62.607 62.100 -0.678 0.000 1.146 23 T CB -0.214 67.992 68.868 -1.103 0.000 0.865 23 T HN 0.173 nan 8.240 nan 0.000 0.435 24 L N 1.248 122.101 121.223 -0.617 0.000 2.017 24 L HA -0.163 4.177 4.340 0.001 0.000 0.208 24 L C 3.033 179.764 176.870 -0.231 0.000 1.073 24 L CA 1.420 56.030 54.840 -0.383 0.000 0.745 24 L CB -0.735 41.110 42.059 -0.357 0.000 0.894 24 L HN 0.452 nan 8.230 nan 0.000 0.432 25 Q N -1.201 118.464 119.800 -0.225 0.000 2.224 25 Q HA -0.143 4.197 4.340 0.001 0.000 0.203 25 Q C 1.866 177.783 176.000 -0.138 0.000 0.970 25 Q CA 1.774 57.489 55.803 -0.145 0.000 0.865 25 Q CB -0.669 27.996 28.738 -0.122 0.000 0.922 25 Q HN 0.337 nan 8.270 nan 0.000 0.445 26 T N 1.228 115.671 114.554 -0.185 0.000 2.777 26 T HA -0.065 4.286 4.350 0.001 0.000 0.266 26 T C 2.050 176.658 174.700 -0.154 0.000 1.040 26 T CA 1.210 63.206 62.100 -0.174 0.000 1.141 26 T CB -0.141 68.589 68.868 -0.230 0.000 0.868 26 T HN 0.111 nan 8.240 nan 0.000 0.444 27 V N 1.765 121.580 119.914 -0.165 0.000 2.295 27 V HA -0.179 3.941 4.120 0.001 0.000 0.246 27 V C 2.887 178.975 176.094 -0.010 0.000 1.049 27 V CA 1.749 64.018 62.300 -0.052 0.000 1.024 27 V CB -1.191 30.650 31.823 0.030 0.000 0.648 27 V HN 0.520 nan 8.190 nan 0.000 0.447 28 A N -0.543 122.256 122.820 -0.034 0.000 1.908 28 A HA -0.266 4.054 4.320 0.001 0.000 0.218 28 A C 2.576 180.147 177.584 -0.022 0.000 1.181 28 A CA 2.403 54.428 52.037 -0.021 0.000 0.627 28 A CB -0.832 18.149 19.000 -0.032 0.000 0.818 28 A HN 0.522 nan 8.150 nan 0.000 0.445 29 S N -0.418 115.260 115.700 -0.037 0.000 2.348 29 S HA -0.202 4.268 4.470 0.001 0.000 0.221 29 S C 1.912 176.503 174.600 -0.015 0.000 1.033 29 S CA 1.596 59.778 58.200 -0.030 0.000 1.010 29 S CB -0.477 62.697 63.200 -0.043 0.000 0.891 29 S HN 0.622 nan 8.310 nan 0.000 0.442 30 E N 0.684 120.881 120.200 -0.006 0.000 2.160 30 E HA -0.150 4.201 4.350 0.001 0.000 0.195 30 E C 2.347 178.953 176.600 0.010 0.000 0.991 30 E CA 0.847 57.260 56.400 0.022 0.000 0.810 30 E CB -0.253 29.502 29.700 0.090 0.000 0.742 30 E HN 0.550 nan 8.360 nan 0.000 0.466 31 R N 0.365 120.869 120.500 0.006 0.000 2.193 31 R HA -0.087 4.254 4.340 0.001 0.000 0.229 31 R C 1.552 177.843 176.300 -0.016 0.000 1.110 31 R CA 0.793 56.887 56.100 -0.010 0.000 0.988 31 R CB 0.088 30.387 30.300 -0.003 0.000 0.871 31 R HN 0.126 nan 8.270 nan 0.000 0.458 32 Q N -0.614 119.179 119.800 -0.011 0.000 2.198 32 Q HA 0.082 4.422 4.340 0.001 0.000 0.209 32 Q C 1.003 176.996 176.000 -0.012 0.000 0.848 32 Q CA 0.257 56.053 55.803 -0.012 0.000 0.974 32 Q CB 1.476 30.208 28.738 -0.010 0.000 1.115 32 Q HN 0.244 nan 8.270 nan 0.000 0.494 33 S N -1.803 113.889 115.700 -0.012 0.000 2.556 33 S HA 0.308 4.779 4.470 0.001 0.000 0.216 33 S C 1.342 175.934 174.600 -0.013 0.000 0.970 33 S CA 0.526 58.719 58.200 -0.011 0.000 0.912 33 S CB 0.604 63.801 63.200 -0.006 0.000 0.790 33 S HN 0.381 nan 8.310 nan 0.000 0.504 34 G N 0.442 109.231 108.800 -0.017 0.000 2.211 34 G HA2 -0.186 3.775 3.960 0.001 0.000 0.201 34 G HA3 -0.186 3.775 3.960 0.001 0.000 0.201 34 G C 0.066 174.949 174.900 -0.028 0.000 0.997 34 G CA -0.067 45.022 45.100 -0.019 0.000 0.652 34 G HN 1.510 nan 8.290 nan 0.000 0.500 35 V N -1.522 118.370 119.914 -0.037 0.000 2.881 35 V HA 0.947 5.067 4.120 0.001 0.000 0.316 35 V C 0.155 176.191 176.094 -0.098 0.000 1.070 35 V CA -0.216 62.048 62.300 -0.060 0.000 0.976 35 V CB 1.780 33.570 31.823 -0.055 0.000 1.038 35 V HN 0.287 nan 8.190 nan 0.000 0.446 36 T N 4.736 119.192 114.554 -0.163 0.000 2.867 36 T HA 0.672 5.022 4.350 0.001 0.000 0.282 36 T C -0.426 174.020 174.700 -0.422 0.000 1.000 36 T CA -0.202 61.731 62.100 -0.279 0.000 1.042 36 T CB 0.965 69.620 68.868 -0.356 0.000 0.973 36 T HN 0.567 nan 8.240 nan 0.000 0.465 37 I N 2.971 123.309 120.570 -0.387 0.000 2.441 37 I HA 0.443 4.613 4.170 0.001 0.000 0.295 37 I C -0.841 175.063 176.117 -0.354 0.000 0.994 37 I CA -1.124 59.983 61.300 -0.322 0.000 1.144 37 I CB 1.355 39.315 38.000 -0.066 0.000 1.314 37 I HN 0.584 nan 8.210 nan 0.000 0.445 38 Y N 5.908 126.193 120.300 -0.025 0.000 2.468 38 Y HA 0.546 5.094 4.550 -0.004 0.000 0.342 38 Y C -2.109 173.757 175.900 -0.056 0.000 1.021 38 Y CA -2.577 55.511 58.100 -0.020 0.000 1.079 38 Y CB 1.453 39.911 38.460 -0.003 0.000 1.226 38 Y HN 0.369 nan 8.280 nan 0.000 0.460 39 P HA 0.254 nan 4.420 nan 0.000 0.279 39 P C -2.717 174.662 177.300 0.131 0.000 1.282 39 P CA -1.762 61.436 63.100 0.163 0.000 0.788 39 P CB 0.570 32.299 31.700 0.047 0.000 1.139 40 P HA 0.018 nan 4.420 nan 0.000 0.269 40 P C 1.272 178.615 177.300 0.071 0.000 1.211 40 P CA 0.194 63.355 63.100 0.102 0.000 0.781 40 P CB 0.108 31.874 31.700 0.110 0.000 0.877 41 Q N 2.152 121.994 119.800 0.069 0.000 2.096 41 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 41 Q C 1.652 177.712 176.000 0.100 0.000 0.982 41 Q CA 1.941 57.791 55.803 0.078 0.000 0.850 41 Q CB -0.160 28.624 28.738 0.076 0.000 0.901 41 Q HN 0.429 nan 8.270 nan 0.000 0.422 42 K N -0.875 119.582 120.400 0.095 0.000 2.442 42 K HA -0.104 4.216 4.320 0.001 0.000 0.198 42 K C 0.489 177.155 176.600 0.110 0.000 1.042 42 K CA 1.466 57.818 56.287 0.109 0.000 0.958 42 K CB 0.291 32.850 32.500 0.099 0.000 0.766 42 K HN 0.139 nan 8.250 nan 0.000 0.474 43 D N 0.655 121.103 120.400 0.080 0.000 2.407 43 D HA 0.021 4.662 4.640 0.001 0.000 0.208 43 D C 1.710 177.978 176.300 -0.054 0.000 1.083 43 D CA 0.147 54.173 54.000 0.043 0.000 0.844 43 D CB 0.530 41.376 40.800 0.076 0.000 0.967 43 D HN 0.002 nan 8.370 nan 0.000 0.506 44 V N 0.501 120.357 119.914 -0.097 0.000 2.380 44 V HA -0.219 3.902 4.120 0.001 0.000 0.251 44 V C 1.292 177.068 176.094 -0.529 0.000 1.063 44 V CA 1.465 63.529 62.300 -0.392 0.000 1.055 44 V CB -0.440 31.082 31.823 -0.501 0.000 0.657 44 V HN 0.139 nan 8.190 nan 0.000 0.455 45 F N -0.299 119.641 119.950 -0.016 0.000 2.684 45 F HA 0.315 4.844 4.527 0.003 0.000 0.298 45 F C 1.568 177.384 175.800 0.027 0.000 1.120 45 F CA -0.348 57.722 58.000 0.117 0.000 1.332 45 F CB -0.485 38.569 39.000 0.091 0.000 0.986 45 F HN 0.057 nan 8.300 nan 0.000 0.524 46 N N 1.000 119.639 118.700 -0.101 0.000 2.364 46 N HA -0.140 4.600 4.740 0.001 0.000 0.183 46 N C 2.126 177.285 175.510 -0.585 0.000 1.022 46 N CA 1.045 53.800 53.050 -0.492 0.000 0.883 46 N CB -0.144 37.988 38.487 -0.591 0.000 0.965 46 N HN 0.339 nan 8.380 nan 0.000 0.438 47 A N -0.164 122.436 122.820 -0.367 0.000 1.972 47 A HA -0.064 4.256 4.320 0.001 0.000 0.219 47 A C 1.752 179.128 177.584 -0.347 0.000 1.169 47 A CA 0.914 52.714 52.037 -0.395 0.000 0.635 47 A CB -0.704 17.967 19.000 -0.548 0.000 0.810 47 A HN 0.223 nan 8.150 nan 0.000 0.446 48 F N -0.383 119.475 119.950 -0.152 0.000 2.293 48 F HA 0.023 4.550 4.527 -0.001 0.000 0.297 48 F C 2.501 178.359 175.800 0.095 0.000 1.089 48 F CA 1.030 58.941 58.000 -0.148 0.000 1.377 48 F CB -0.216 38.563 39.000 -0.369 0.000 1.051 48 F HN 0.071 nan 8.300 nan 0.000 0.511 49 R N -0.560 120.024 120.500 0.141 0.000 2.075 49 R HA -0.099 4.241 4.340 0.001 0.000 0.232 49 R C 1.744 178.264 176.300 0.366 0.000 1.126 49 R CA 1.304 57.507 56.100 0.172 0.000 0.963 49 R CB -0.438 29.871 30.300 0.015 0.000 0.858 49 R HN 0.215 nan 8.270 nan 0.000 0.435 50 F N -0.102 119.951 119.950 0.171 0.000 2.569 50 F HA 0.131 4.659 4.527 0.001 0.000 0.295 50 F C 0.731 176.620 175.800 0.147 0.000 1.115 50 F CA 0.358 58.440 58.000 0.136 0.000 1.450 50 F CB -0.008 39.052 39.000 0.099 0.000 1.107 50 F HN -0.257 nan 8.300 nan 0.000 0.563 51 T N 1.082 115.846 114.554 0.349 0.000 3.009 51 T HA 0.186 4.536 4.350 0.001 0.000 0.346 51 T C -0.128 174.841 174.700 0.447 0.000 1.092 51 T CA -0.561 61.722 62.100 0.305 0.000 1.080 51 T CB 1.591 70.596 68.868 0.230 0.000 1.037 51 T HN -0.227 nan 8.240 nan 0.000 0.487 52 E N 1.690 122.075 120.200 0.309 0.000 2.422 52 E HA 0.089 4.440 4.350 0.001 0.000 0.260 52 E C 1.166 177.670 176.600 -0.159 0.000 1.108 52 E CA -0.582 55.925 56.400 0.180 0.000 0.943 52 E CB 0.630 30.377 29.700 0.079 0.000 0.961 52 E HN 0.424 nan 8.360 nan 0.000 0.443 53 L N 2.874 123.588 121.223 -0.847 0.000 2.013 53 L HA -0.104 4.237 4.340 0.001 0.000 0.212 53 L C 1.820 178.443 176.870 -0.413 0.000 1.073 53 L CA 2.762 56.963 54.840 -1.065 0.000 0.753 53 L CB -0.962 40.344 42.059 -1.254 0.000 0.890 53 L HN 0.647 nan 8.230 nan 0.000 0.432 54 G N -1.846 106.794 108.800 -0.266 0.000 2.679 54 G HA2 -0.159 3.802 3.960 0.001 0.000 0.212 54 G HA3 -0.159 3.802 3.960 0.001 0.000 0.212 54 G C 0.899 175.755 174.900 -0.073 0.000 1.137 54 G CA 0.714 45.734 45.100 -0.133 0.000 0.787 54 G HN 0.472 nan 8.290 nan 0.000 0.534 55 D N -0.217 120.148 120.400 -0.059 0.000 2.398 55 D HA 0.110 4.750 4.640 0.001 0.000 0.210 55 D C 0.683 176.986 176.300 0.005 0.000 1.094 55 D CA -0.114 53.882 54.000 -0.005 0.000 0.839 55 D CB 0.996 41.816 40.800 0.033 0.000 0.963 55 D HN 0.016 nan 8.370 nan 0.000 0.506 56 V N 1.735 121.639 119.914 -0.017 0.000 2.446 56 V HA 0.011 4.132 4.120 0.001 0.000 0.276 56 V C 1.404 177.478 176.094 -0.033 0.000 1.030 56 V CA 0.604 62.897 62.300 -0.011 0.000 1.033 56 V CB 1.285 33.096 31.823 -0.019 0.000 0.993 56 V HN -0.050 nan 8.190 nan 0.000 0.477 57 K N 3.375 123.756 120.400 -0.032 0.000 2.306 57 K HA 0.304 4.624 4.320 0.001 0.000 0.200 57 K C -0.196 176.366 176.600 -0.065 0.000 1.083 57 K CA 0.407 56.680 56.287 -0.024 0.000 0.959 57 K CB 0.970 33.466 32.500 -0.007 0.000 0.994 57 K HN 0.488 nan 8.250 nan 0.000 0.492 58 V N 1.842 121.706 119.914 -0.083 0.000 2.709 58 V HA 0.308 4.428 4.120 0.001 0.000 0.308 58 V C -0.867 175.131 176.094 -0.161 0.000 1.062 58 V CA -0.967 61.269 62.300 -0.106 0.000 0.901 58 V CB 2.186 34.036 31.823 0.046 0.000 1.003 58 V HN -0.199 nan 8.190 nan 0.000 0.425 59 V N 5.839 125.566 119.914 -0.312 0.000 2.417 59 V HA 0.551 4.671 4.120 0.001 0.000 0.291 59 V C -0.362 175.634 176.094 -0.164 0.000 1.024 59 V CA -0.351 61.800 62.300 -0.247 0.000 0.861 59 V CB 1.682 33.258 31.823 -0.412 0.000 0.985 59 V HN 0.688 nan 8.190 nan 0.000 0.436 60 I N 5.883 126.398 120.570 -0.091 0.000 2.410 60 I HA 0.424 4.595 4.170 0.001 0.000 0.286 60 I C -0.492 175.591 176.117 -0.057 0.000 1.009 60 I CA -0.413 60.777 61.300 -0.183 0.000 1.111 60 I CB 1.675 39.586 38.000 -0.148 0.000 1.262 60 I HN 0.336 nan 8.210 nan 0.000 0.443 61 L N 5.616 126.791 121.223 -0.079 0.000 2.312 61 L HA 0.599 4.939 4.340 0.001 0.000 0.281 61 L C 0.834 177.760 176.870 0.093 0.000 1.070 61 L CA -0.273 54.569 54.840 0.004 0.000 0.805 61 L CB 1.205 43.281 42.059 0.028 0.000 1.174 61 L HN 0.675 nan 8.230 nan 0.000 0.434 62 G N 0.966 109.706 108.800 -0.101 0.000 2.753 62 G HA2 0.385 4.346 3.960 0.001 0.000 0.285 62 G HA3 0.385 4.346 3.960 0.001 0.000 0.285 62 G C -0.206 174.599 174.900 -0.158 0.000 1.344 62 G CA -0.187 44.719 45.100 -0.324 0.000 1.050 62 G HN 0.651 nan 8.290 nan 0.000 0.532 63 Q N -1.600 118.079 119.800 -0.203 0.000 2.563 63 Q HA 0.185 4.525 4.340 0.001 0.000 0.186 63 Q C -0.499 175.392 176.000 -0.182 0.000 0.805 63 Q CA -0.160 55.574 55.803 -0.116 0.000 0.828 63 Q CB 0.424 29.105 28.738 -0.094 0.000 1.157 63 Q HN 0.448 nan 8.270 nan 0.000 0.619 64 D N 1.481 121.737 120.400 -0.239 0.000 2.210 64 D HA 0.323 4.963 4.640 0.001 0.000 0.249 64 D C -2.502 173.582 176.300 -0.361 0.000 1.062 64 D CA -1.883 51.949 54.000 -0.282 0.000 0.891 64 D CB 1.537 42.096 40.800 -0.403 0.000 1.186 64 D HN 0.039 nan 8.370 nan 0.000 0.432 65 P HA 0.041 nan 4.420 nan 0.000 0.269 65 P C -0.659 176.490 177.300 -0.252 0.000 1.209 65 P CA -0.054 62.852 63.100 -0.322 0.000 0.776 65 P CB 0.197 31.777 31.700 -0.200 0.000 0.876 66 Y N 1.238 121.421 120.300 -0.194 0.000 2.683 66 Y HA 0.021 4.569 4.550 -0.003 0.000 0.340 66 Y C 1.825 177.618 175.900 -0.177 0.000 1.245 66 Y CA 0.912 58.869 58.100 -0.238 0.000 1.485 66 Y CB -0.128 38.191 38.460 -0.235 0.000 1.328 66 Y HN 0.551 nan 8.280 nan 0.000 0.603 67 H N -1.297 117.825 119.070 0.086 0.000 2.581 67 H HA 0.493 5.057 4.556 0.013 0.000 0.275 67 H C 0.263 175.647 175.328 0.094 0.000 1.126 67 H CA -0.528 55.592 56.048 0.119 0.000 1.097 67 H CB -0.147 29.653 29.762 0.064 0.000 1.626 67 H HN 0.601 nan 8.280 nan 0.000 0.565 68 G N 0.858 109.575 108.800 -0.139 0.000 2.471 68 G HA2 0.473 4.434 3.960 0.001 0.000 0.332 68 G HA3 0.473 4.434 3.960 0.001 0.000 0.332 68 G C -2.745 171.857 174.900 -0.495 0.000 1.176 68 G CA -2.375 42.639 45.100 -0.143 0.000 0.949 68 G HN 0.084 nan 8.290 nan 0.000 0.488 69 P HA 0.165 nan 4.420 nan 0.000 0.268 69 P C 0.907 178.033 177.300 -0.289 0.000 1.204 69 P CA 1.207 64.113 63.100 -0.323 0.000 0.768 69 P CB 1.182 32.878 31.700 -0.006 0.000 0.842 70 G N 2.475 111.106 108.800 -0.282 0.000 2.184 70 G HA2 -0.315 3.645 3.960 0.001 0.000 0.264 70 G HA3 -0.315 3.645 3.960 0.001 0.000 0.264 70 G C 0.880 175.685 174.900 -0.157 0.000 0.975 70 G CA 0.565 45.568 45.100 -0.161 0.000 0.642 70 G HN 0.555 nan 8.290 nan 0.000 0.536 71 Q N 0.140 119.798 119.800 -0.237 0.000 1.940 71 Q HA 0.471 4.811 4.340 0.001 0.000 0.200 71 Q C 1.942 177.968 176.000 0.044 0.000 0.977 71 Q CA 0.664 56.366 55.803 -0.169 0.000 0.841 71 Q CB -0.061 28.503 28.738 -0.290 0.000 0.901 71 Q HN 0.885 nan 8.270 nan 0.000 0.446 72 A N 1.589 124.432 122.820 0.039 0.000 2.511 72 A HA 0.077 4.397 4.320 0.001 0.000 0.242 72 A C -0.245 177.439 177.584 0.167 0.000 1.069 72 A CA 0.366 52.476 52.037 0.121 0.000 0.763 72 A CB -0.347 18.671 19.000 0.029 0.000 1.001 72 A HN 0.681 nan 8.150 nan 0.000 0.498 73 H N -0.314 118.791 119.070 0.060 0.000 2.904 73 H HA 0.487 5.043 4.556 -0.000 0.000 0.242 73 H C 0.658 176.008 175.328 0.037 0.000 1.193 73 H CA 0.159 56.252 56.048 0.075 0.000 0.946 73 H CB -0.137 29.716 29.762 0.152 0.000 2.135 73 H HN 1.467 nan 8.280 nan 0.000 0.652 74 G N 0.603 109.234 108.800 -0.282 0.000 2.159 74 G HA2 -0.219 3.741 3.960 0.001 0.000 0.227 74 G HA3 -0.219 3.741 3.960 0.001 0.000 0.227 74 G C -0.347 174.333 174.900 -0.366 0.000 0.986 74 G CA 0.086 45.006 45.100 -0.300 0.000 0.651 74 G HN 0.382 nan 8.290 nan 0.000 0.523 75 L N 0.654 121.607 121.223 -0.451 0.000 2.381 75 L HA 0.764 5.105 4.340 0.001 0.000 0.274 75 L C 0.881 177.593 176.870 -0.263 0.000 0.988 75 L CA -0.793 53.860 54.840 -0.311 0.000 0.824 75 L CB 1.946 43.867 42.059 -0.230 0.000 1.263 75 L HN 0.304 nan 8.230 nan 0.000 0.410 76 A N 2.440 125.120 122.820 -0.234 0.000 2.565 76 A HA 0.249 4.569 4.320 0.001 0.000 0.237 76 A C 0.528 178.026 177.584 -0.144 0.000 1.053 76 A CA 0.475 52.298 52.037 -0.357 0.000 0.755 76 A CB -0.502 18.309 19.000 -0.315 0.000 0.980 76 A HN 0.804 nan 8.150 nan 0.000 0.506 77 F N 0.230 120.090 119.950 -0.151 0.000 2.691 77 F HA -0.226 4.302 4.527 0.000 0.000 0.487 77 F C 1.322 177.243 175.800 0.201 0.000 0.547 77 F CA 1.510 59.510 58.000 -0.001 0.000 0.988 77 F CB -1.754 37.299 39.000 0.088 0.000 1.675 77 F HN 0.655 nan 8.300 nan 0.000 0.269 78 S N 0.223 116.089 115.700 0.277 0.000 2.584 78 S HA 0.666 5.137 4.470 0.001 0.000 0.273 78 S C -0.108 174.759 174.600 0.445 0.000 1.311 78 S CA 0.077 58.452 58.200 0.291 0.000 1.034 78 S CB 1.122 64.463 63.200 0.235 0.000 0.939 78 S HN 0.653 nan 8.310 nan 0.000 0.513 79 V N 2.685 122.816 119.914 0.361 0.000 3.074 79 V HA 0.695 4.815 4.120 0.001 0.000 0.314 79 V C -0.179 176.032 176.094 0.194 0.000 1.117 79 V CA -1.394 61.063 62.300 0.261 0.000 1.014 79 V CB 1.304 33.115 31.823 -0.019 0.000 1.057 79 V HN 0.929 nan 8.190 nan 0.000 0.438 80 R N 1.167 121.660 120.500 -0.012 0.000 2.738 80 R HA 0.347 4.687 4.340 0.001 0.000 0.268 80 R C -2.421 173.752 176.300 -0.213 0.000 1.062 80 R CA -1.275 54.678 56.100 -0.245 0.000 1.158 80 R CB -0.047 30.119 30.300 -0.225 0.000 1.046 80 R HN 0.542 nan 8.270 nan 0.000 0.493 81 P HA -0.062 nan 4.420 nan 0.000 0.265 81 P C 0.543 177.747 177.300 -0.159 0.000 1.187 81 P CA 1.018 63.955 63.100 -0.272 0.000 0.766 81 P CB 0.573 32.022 31.700 -0.418 0.000 0.820 82 G N 2.027 110.779 108.800 -0.081 0.000 2.258 82 G HA2 -0.192 3.768 3.960 0.001 0.000 0.233 82 G HA3 -0.192 3.768 3.960 0.001 0.000 0.233 82 G C 0.143 175.011 174.900 -0.053 0.000 1.006 82 G CA -0.430 44.631 45.100 -0.065 0.000 0.620 82 G HN 0.454 nan 8.290 nan 0.000 0.511 83 I N 2.161 122.696 120.570 -0.059 0.000 2.472 83 I HA 0.621 4.792 4.170 0.001 0.000 0.290 83 I C 1.239 177.323 176.117 -0.055 0.000 1.016 83 I CA -0.466 60.791 61.300 -0.071 0.000 1.348 83 I CB 0.986 38.926 38.000 -0.100 0.000 1.417 83 I HN 0.407 nan 8.210 nan 0.000 0.521 84 A N 6.749 129.527 122.820 -0.071 0.000 2.445 84 A HA 0.325 4.645 4.320 0.001 0.000 0.242 84 A C 0.221 177.753 177.584 -0.087 0.000 1.075 84 A CA -0.292 51.711 52.037 -0.057 0.000 0.777 84 A CB -0.119 18.846 19.000 -0.059 0.000 1.013 84 A HN 0.617 nan 8.150 nan 0.000 0.493 85 I N 3.519 124.061 120.570 -0.047 0.000 2.494 85 I HA 0.101 4.271 4.170 0.001 0.000 0.289 85 I C -1.884 174.162 176.117 -0.118 0.000 1.106 85 I CA -1.107 60.151 61.300 -0.070 0.000 1.369 85 I CB 0.462 38.459 38.000 -0.005 0.000 1.410 85 I HN 0.434 nan 8.210 nan 0.000 0.523 86 P HA 0.089 nan 4.420 nan 0.000 0.269 86 P C -1.967 175.295 177.300 -0.063 0.000 1.215 86 P CA -1.011 61.984 63.100 -0.175 0.000 0.780 86 P CB 0.177 31.667 31.700 -0.350 0.000 0.898 87 P HA -0.232 nan 4.420 nan 0.000 0.217 87 P C 1.426 178.714 177.300 -0.020 0.000 1.158 87 P CA 1.901 64.996 63.100 -0.008 0.000 0.887 87 P CB -0.119 31.586 31.700 0.008 0.000 0.792 88 S N -1.001 114.716 115.700 0.029 0.000 2.368 88 S HA -0.151 4.320 4.470 0.001 0.000 0.225 88 S C 1.742 176.260 174.600 -0.136 0.000 1.030 88 S CA 1.074 59.261 58.200 -0.022 0.000 0.999 88 S CB -1.058 62.276 63.200 0.223 0.000 0.844 88 S HN 0.065 nan 8.310 nan 0.000 0.459 89 L N 1.593 122.778 121.223 -0.063 0.000 2.156 89 L HA 0.143 4.483 4.340 0.001 0.000 0.208 89 L C 1.835 178.435 176.870 -0.450 0.000 1.095 89 L CA 1.321 55.987 54.840 -0.290 0.000 0.770 89 L CB -0.616 41.282 42.059 -0.267 0.000 0.914 89 L HN 0.265 nan 8.230 nan 0.000 0.439 90 L N -0.331 120.752 121.223 -0.233 0.000 2.042 90 L HA -0.235 4.106 4.340 0.001 0.000 0.210 90 L C 2.219 179.115 176.870 0.045 0.000 1.076 90 L CA 1.210 56.008 54.840 -0.069 0.000 0.749 90 L CB -0.708 41.364 42.059 0.022 0.000 0.893 90 L HN 0.364 nan 8.230 nan 0.000 0.432 91 N N -0.344 118.355 118.700 -0.002 0.000 2.216 91 N HA -0.112 4.628 4.740 0.001 0.000 0.183 91 N C 1.871 177.491 175.510 0.183 0.000 1.017 91 N CA 1.236 54.363 53.050 0.129 0.000 0.861 91 N CB -0.183 38.233 38.487 -0.119 0.000 0.986 91 N HN 0.316 nan 8.380 nan 0.000 0.428 92 M N -0.402 119.169 119.600 -0.047 0.000 2.108 92 M HA -0.176 4.304 4.480 0.001 0.000 0.261 92 M C 1.518 177.925 176.300 0.180 0.000 1.066 92 M CA 1.309 56.700 55.300 0.152 0.000 1.107 92 M CB -0.378 32.263 32.600 0.067 0.000 1.356 92 M HN 0.077 nan 8.290 nan 0.000 0.406 93 Y N 0.965 121.300 120.300 0.057 0.000 2.224 93 Y HA -0.151 4.401 4.550 0.002 0.000 0.289 93 Y C 2.285 178.191 175.900 0.009 0.000 1.146 93 Y CA 1.001 59.129 58.100 0.046 0.000 1.182 93 Y CB -0.926 37.641 38.460 0.179 0.000 0.983 93 Y HN 0.231 nan 8.280 nan 0.000 0.524 94 K N -0.110 120.439 120.400 0.249 0.000 2.057 94 K HA -0.230 4.090 4.320 0.001 0.000 0.207 94 K C 2.051 178.671 176.600 0.032 0.000 1.049 94 K CA 1.700 58.055 56.287 0.114 0.000 0.931 94 K CB -0.137 32.393 32.500 0.050 0.000 0.714 94 K HN 0.102 nan 8.250 nan 0.000 0.440 95 E N 1.336 121.631 120.200 0.159 0.000 2.077 95 E HA -0.136 4.214 4.350 0.001 0.000 0.193 95 E C 1.791 178.307 176.600 -0.139 0.000 0.989 95 E CA 1.084 57.521 56.400 0.061 0.000 0.800 95 E CB -0.182 29.573 29.700 0.093 0.000 0.746 95 E HN 0.190 nan 8.360 nan 0.000 0.452 96 L N 0.274 121.264 121.223 -0.387 0.000 2.046 96 L HA -0.177 4.163 4.340 0.001 0.000 0.208 96 L C 2.416 178.923 176.870 -0.605 0.000 1.077 96 L CA 1.766 56.093 54.840 -0.855 0.000 0.747 96 L CB -0.356 40.666 42.059 -1.728 0.000 0.896 96 L HN 0.184 nan 8.230 nan 0.000 0.432 97 E N -0.247 119.794 120.200 -0.265 0.000 2.153 97 E HA -0.188 4.163 4.350 0.001 0.000 0.194 97 E C 1.664 178.271 176.600 0.011 0.000 0.988 97 E CA 0.925 57.377 56.400 0.087 0.000 0.811 97 E CB -0.039 29.754 29.700 0.155 0.000 0.746 97 E HN 0.397 nan 8.360 nan 0.000 0.466 98 N N -0.578 118.087 118.700 -0.058 0.000 2.463 98 N HA -0.044 4.696 4.740 0.001 0.000 0.181 98 N C 1.338 176.822 175.510 -0.042 0.000 1.078 98 N CA 1.397 54.416 53.050 -0.053 0.000 0.902 98 N CB 0.448 38.882 38.487 -0.088 0.000 0.970 98 N HN 0.306 nan 8.380 nan 0.000 0.451 99 T N -3.648 110.871 114.554 -0.058 0.000 3.010 99 T HA 0.296 4.647 4.350 0.001 0.000 0.252 99 T C 0.554 175.254 174.700 -0.001 0.000 0.963 99 T CA -0.177 61.904 62.100 -0.031 0.000 0.952 99 T CB 0.588 69.434 68.868 -0.036 0.000 1.182 99 T HN -0.203 nan 8.240 nan 0.000 0.495 100 I N 3.782 124.341 120.570 -0.018 0.000 2.315 100 I HA 0.417 4.587 4.170 0.001 0.000 0.291 100 I C -2.605 173.585 176.117 0.122 0.000 1.006 100 I CA -2.656 58.685 61.300 0.067 0.000 1.265 100 I CB 1.029 39.068 38.000 0.065 0.000 1.387 100 I HN 0.011 nan 8.210 nan 0.000 0.475 101 P HA 0.122 nan 4.420 nan 0.000 0.263 101 P C 0.830 178.204 177.300 0.123 0.000 1.195 101 P CA 0.667 63.826 63.100 0.099 0.000 0.762 101 P CB 0.540 32.288 31.700 0.080 0.000 0.799 102 G N 2.414 111.277 108.800 0.106 0.000 2.199 102 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 102 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 102 G C 0.077 175.040 174.900 0.105 0.000 0.982 102 G CA -0.474 44.678 45.100 0.086 0.000 0.632 102 G HN 0.525 nan 8.290 nan 0.000 0.529 103 F N 3.387 123.344 119.950 0.012 0.000 2.484 103 F HA 0.551 5.078 4.527 -0.000 0.000 0.360 103 F C 1.000 176.784 175.800 -0.027 0.000 1.101 103 F CA 0.799 58.797 58.000 -0.003 0.000 1.251 103 F CB 1.037 40.035 39.000 -0.002 0.000 1.132 103 F HN 0.332 nan 8.300 nan 0.000 0.570 104 T N 2.993 117.294 114.554 -0.421 0.000 2.901 104 T HA 0.420 4.770 4.350 0.001 0.000 0.293 104 T C -0.557 173.881 174.700 -0.436 0.000 1.084 104 T CA -1.254 60.698 62.100 -0.248 0.000 1.008 104 T CB 1.346 70.111 68.868 -0.172 0.000 1.170 104 T HN 0.687 nan 8.240 nan 0.000 0.509 105 R N 1.939 122.341 120.500 -0.163 0.000 2.473 105 R HA 0.300 4.640 4.340 0.001 0.000 0.315 105 R C -2.534 173.588 176.300 -0.297 0.000 0.972 105 R CA -1.032 54.978 56.100 -0.149 0.000 1.047 105 R CB -0.869 29.423 30.300 -0.013 0.000 0.932 105 R HN 0.429 nan 8.270 nan 0.000 0.411 106 P HA 0.063 nan 4.420 nan 0.000 0.272 106 P C -0.527 176.671 177.300 -0.171 0.000 1.230 106 P CA -0.145 62.705 63.100 -0.416 0.000 0.788 106 P CB 0.565 31.834 31.700 -0.719 0.000 0.949 107 N N 1.241 119.910 118.700 -0.051 0.000 2.313 107 N HA -0.035 4.705 4.740 0.001 0.000 0.207 107 N C 0.009 175.604 175.510 0.143 0.000 1.141 107 N CA 0.133 53.212 53.050 0.049 0.000 0.830 107 N CB -0.512 38.013 38.487 0.063 0.000 1.008 107 N HN 0.561 nan 8.380 nan 0.000 0.481 108 H N -4.578 114.539 119.070 0.079 0.000 2.960 108 H HA 0.503 5.059 4.556 0.000 0.000 0.323 108 H C -0.610 174.845 175.328 0.213 0.000 1.326 108 H CA -0.673 55.438 56.048 0.104 0.000 1.124 108 H CB 0.993 30.795 29.762 0.066 0.000 1.853 108 H HN -0.070 nan 8.280 nan 0.000 0.536 109 G N 0.203 109.133 108.800 0.216 0.000 3.690 109 G HA2 0.086 4.046 3.960 0.001 0.000 0.283 109 G HA3 0.086 4.046 3.960 0.001 0.000 0.283 109 G C -0.979 174.082 174.900 0.268 0.000 1.057 109 G CA -0.097 45.096 45.100 0.156 0.000 0.821 109 G HN 0.436 nan 8.290 nan 0.000 0.526 110 Y N 1.194 121.706 120.300 0.352 0.000 2.350 110 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 110 Y C 0.553 176.543 175.900 0.150 0.000 1.006 110 Y CA -1.209 57.027 58.100 0.228 0.000 1.166 110 Y CB 1.123 39.670 38.460 0.145 0.000 1.168 110 Y HN -0.048 nan 8.280 nan 0.000 0.502 111 L N 5.736 126.798 121.223 -0.269 0.000 2.965 111 L HA 0.207 4.547 4.340 0.001 0.000 0.254 111 L C 1.682 178.382 176.870 -0.284 0.000 1.220 111 L CA 0.078 54.669 54.840 -0.416 0.000 1.023 111 L CB 0.142 41.884 42.059 -0.529 0.000 1.355 111 L HN 0.692 nan 8.230 nan 0.000 0.545 112 E N 1.345 121.192 120.200 -0.588 0.000 2.130 112 E HA -0.253 4.097 4.350 0.001 0.000 0.196 112 E C 2.088 178.621 176.600 -0.113 0.000 0.998 112 E CA 1.880 58.055 56.400 -0.375 0.000 0.806 112 E CB 0.264 29.593 29.700 -0.619 0.000 0.738 112 E HN 0.557 nan 8.360 nan 0.000 0.459 113 S N -0.695 114.980 115.700 -0.041 0.000 2.447 113 S HA -0.121 4.349 4.470 0.001 0.000 0.233 113 S C 1.509 176.269 174.600 0.266 0.000 1.006 113 S CA 0.516 58.778 58.200 0.104 0.000 0.957 113 S CB -0.485 62.805 63.200 0.150 0.000 0.773 113 S HN 0.365 nan 8.310 nan 0.000 0.507 114 W N 2.299 123.622 121.300 0.039 0.000 2.378 114 W HA 0.309 4.969 4.660 0.001 0.000 0.313 114 W C 3.055 179.592 176.519 0.030 0.000 1.197 114 W CA -0.121 57.248 57.345 0.040 0.000 1.304 114 W CB -1.441 28.117 29.460 0.163 0.000 1.148 114 W HN 0.417 nan 8.180 nan 0.000 0.494 115 A N 0.466 123.478 122.820 0.319 0.000 1.908 115 A HA -0.175 4.145 4.320 0.001 0.000 0.218 115 A C 2.031 179.722 177.584 0.179 0.000 1.181 115 A CA 1.450 53.636 52.037 0.247 0.000 0.627 115 A CB -0.597 18.592 19.000 0.315 0.000 0.818 115 A HN 0.095 nan 8.150 nan 0.000 0.445 116 R N -0.137 120.433 120.500 0.116 0.000 2.316 116 R HA -0.008 4.332 4.340 0.001 0.000 0.202 116 R C 1.160 177.495 176.300 0.058 0.000 1.029 116 R CA 0.807 56.951 56.100 0.073 0.000 1.018 116 R CB -0.351 29.954 30.300 0.008 0.000 0.888 116 R HN 0.738 nan 8.270 nan 0.000 0.471 117 Q N -0.926 118.904 119.800 0.050 0.000 2.319 117 Q HA 0.171 4.511 4.340 0.001 0.000 0.202 117 Q C 0.469 176.459 176.000 -0.017 0.000 0.896 117 Q CA 0.423 56.221 55.803 -0.008 0.000 0.942 117 Q CB 1.033 29.724 28.738 -0.078 0.000 1.083 117 Q HN 0.448 nan 8.270 nan 0.000 0.510 118 G N 0.237 109.057 108.800 0.033 0.000 2.168 118 G HA2 -0.189 3.771 3.960 0.001 0.000 0.197 118 G HA3 -0.189 3.771 3.960 0.001 0.000 0.197 118 G C -0.068 174.847 174.900 0.025 0.000 0.997 118 G CA -0.368 44.747 45.100 0.026 0.000 0.658 118 G HN 0.157 nan 8.290 nan 0.000 0.513 119 V N 1.816 121.765 119.914 0.059 0.000 2.353 119 V HA 0.528 4.648 4.120 0.001 0.000 0.264 119 V C 0.645 176.824 176.094 0.142 0.000 1.049 119 V CA -0.588 61.776 62.300 0.106 0.000 0.896 119 V CB 1.302 33.246 31.823 0.200 0.000 1.025 119 V HN 0.395 nan 8.190 nan 0.000 0.475 120 L N 7.292 128.558 121.223 0.072 0.000 2.342 120 L HA 0.351 4.691 4.340 0.001 0.000 0.285 120 L C -0.126 176.755 176.870 0.019 0.000 1.095 120 L CA 0.550 55.409 54.840 0.032 0.000 0.843 120 L CB 0.252 42.316 42.059 0.009 0.000 1.201 120 L HN 0.541 nan 8.230 nan 0.000 0.445 121 L N 6.808 128.042 121.223 0.018 0.000 2.407 121 L HA 0.334 4.675 4.340 0.001 0.000 0.261 121 L C -0.718 176.084 176.870 -0.114 0.000 1.108 121 L CA -0.359 54.504 54.840 0.038 0.000 0.995 121 L CB 0.760 42.897 42.059 0.131 0.000 1.349 121 L HN 0.489 nan 8.230 nan 0.000 0.423 122 L N 2.941 124.086 121.223 -0.130 0.000 2.276 122 L HA 0.468 4.809 4.340 0.001 0.000 0.286 122 L C -0.076 176.693 176.870 -0.169 0.000 1.024 122 L CA -0.077 54.644 54.840 -0.199 0.000 0.826 122 L CB 0.777 42.723 42.059 -0.188 0.000 1.211 122 L HN 0.322 nan 8.230 nan 0.000 0.422 123 N N 1.927 120.493 118.700 -0.224 0.000 2.525 123 N HA 0.152 4.893 4.740 0.001 0.000 0.271 123 N C 1.065 176.510 175.510 -0.107 0.000 1.194 123 N CA 0.603 53.521 53.050 -0.220 0.000 0.964 123 N CB 1.583 39.886 38.487 -0.307 0.000 1.126 123 N HN 0.760 nan 8.380 nan 0.000 0.452 124 T N -2.304 112.235 114.554 -0.026 0.000 3.023 124 T HA 0.055 4.405 4.350 0.001 0.000 0.266 124 T C 0.813 175.586 174.700 0.121 0.000 1.093 124 T CA 0.472 62.630 62.100 0.097 0.000 1.129 124 T CB 0.103 69.110 68.868 0.232 0.000 0.899 124 T HN 0.150 nan 8.240 nan 0.000 0.491 125 V N 1.745 121.661 119.914 0.004 0.000 2.448 125 V HA 0.441 4.561 4.120 0.001 0.000 0.295 125 V C 0.508 176.371 176.094 -0.385 0.000 1.025 125 V CA -0.757 61.523 62.300 -0.033 0.000 0.859 125 V CB 1.838 33.706 31.823 0.075 0.000 0.988 125 V HN 0.344 nan 8.190 nan 0.000 0.431 126 L N 3.698 124.310 121.223 -1.018 0.000 2.693 126 L HA 0.256 4.596 4.340 0.001 0.000 0.235 126 L C 0.751 177.118 176.870 -0.838 0.000 1.127 126 L CA 0.306 54.484 54.840 -1.105 0.000 0.914 126 L CB 0.503 41.563 42.059 -1.664 0.000 1.193 126 L HN 0.858 nan 8.230 nan 0.000 0.502 127 T N -3.174 111.089 114.554 -0.485 0.000 2.865 127 T HA 0.689 5.039 4.350 0.001 0.000 0.294 127 T C -0.855 173.852 174.700 0.011 0.000 1.119 127 T CA -0.771 61.310 62.100 -0.032 0.000 1.007 127 T CB 2.884 71.968 68.868 0.361 0.000 1.225 127 T HN -0.216 nan 8.240 nan 0.000 0.515 128 V N 0.241 120.077 119.914 -0.129 0.000 3.077 128 V HA 0.538 4.658 4.120 0.001 0.000 0.299 128 V C -1.190 174.668 176.094 -0.393 0.000 1.276 128 V CA -1.084 61.033 62.300 -0.306 0.000 0.993 128 V CB 2.289 34.053 31.823 -0.097 0.000 1.076 128 V HN 1.028 nan 8.190 nan 0.000 0.434 129 R N 3.712 123.909 120.500 -0.504 0.000 2.537 129 R HA 0.568 4.908 4.340 0.001 0.000 0.280 129 R C 0.462 176.673 176.300 -0.148 0.000 1.058 129 R CA 0.361 56.279 56.100 -0.303 0.000 1.057 129 R CB 0.835 31.003 30.300 -0.220 0.000 0.973 129 R HN 1.008 nan 8.270 nan 0.000 0.438 130 A N 2.223 124.951 122.820 -0.154 0.000 2.598 130 A HA 0.217 4.538 4.320 0.001 0.000 0.239 130 A C 1.486 179.079 177.584 0.016 0.000 1.032 130 A CA 0.860 52.923 52.037 0.043 0.000 0.760 130 A CB -0.560 18.422 19.000 -0.031 0.000 0.946 130 A HN 1.001 nan 8.150 nan 0.000 0.512 131 G N 1.239 110.083 108.800 0.073 0.000 2.196 131 G HA2 -0.226 3.734 3.960 0.001 0.000 0.268 131 G HA3 -0.226 3.734 3.960 0.001 0.000 0.268 131 G C 0.124 174.706 174.900 -0.530 0.000 0.975 131 G CA 0.768 45.756 45.100 -0.186 0.000 0.648 131 G HN 0.974 nan 8.290 nan 0.000 0.538 132 Q N 0.049 119.586 119.800 -0.439 0.000 2.674 132 Q HA 0.662 5.002 4.340 0.001 0.000 0.249 132 Q C 0.349 176.190 176.000 -0.263 0.000 1.011 132 Q CA 0.191 55.811 55.803 -0.306 0.000 0.734 132 Q CB 1.067 29.712 28.738 -0.156 0.000 1.201 132 Q HN 0.839 nan 8.270 nan 0.000 0.498 133 A N 1.118 123.757 122.820 -0.303 0.000 2.511 133 A HA 0.223 4.543 4.320 0.001 0.000 0.242 133 A C -0.012 177.507 177.584 -0.109 0.000 1.069 133 A CA 0.590 52.503 52.037 -0.206 0.000 0.763 133 A CB -0.267 18.659 19.000 -0.123 0.000 1.001 133 A HN 0.950 nan 8.150 nan 0.000 0.498 134 H N 0.415 119.477 119.070 -0.012 0.000 3.415 134 H HA -0.234 4.318 4.556 -0.008 0.000 0.213 134 H C 1.650 176.994 175.328 0.027 0.000 1.091 134 H CA 1.209 57.256 56.048 -0.001 0.000 1.182 134 H CB -1.897 27.857 29.762 -0.012 0.000 1.160 134 H HN 0.911 nan 8.280 nan 0.000 0.319 135 S N -0.591 115.144 115.700 0.059 0.000 2.442 135 S HA -0.156 4.314 4.470 0.001 0.000 0.236 135 S C 1.168 175.900 174.600 0.219 0.000 1.007 135 S CA 1.595 59.838 58.200 0.071 0.000 0.965 135 S CB -0.134 63.041 63.200 -0.042 0.000 0.773 135 S HN 0.764 nan 8.310 nan 0.000 0.504 136 H N 0.048 119.175 119.070 0.096 0.000 2.505 136 H HA 0.520 5.077 4.556 0.002 0.000 0.286 136 H C 1.783 177.225 175.328 0.190 0.000 1.072 136 H CA 0.008 56.142 56.048 0.143 0.000 1.141 136 H CB 0.291 30.182 29.762 0.216 0.000 1.550 136 H HN 0.549 nan 8.280 nan 0.000 0.547 137 A N 0.742 123.721 122.820 0.266 0.000 2.119 137 A HA -0.096 4.225 4.320 0.001 0.000 0.217 137 A C 2.008 179.697 177.584 0.175 0.000 1.153 137 A CA 1.187 53.359 52.037 0.226 0.000 0.692 137 A CB -0.097 19.012 19.000 0.181 0.000 0.799 137 A HN 0.364 nan 8.150 nan 0.000 0.458 138 S N -1.071 114.707 115.700 0.130 0.000 2.574 138 S HA 0.367 4.838 4.470 0.001 0.000 0.242 138 S C 1.070 175.688 174.600 0.030 0.000 0.982 138 S CA -0.263 57.983 58.200 0.076 0.000 0.977 138 S CB -0.252 62.981 63.200 0.055 0.000 0.814 138 S HN 0.392 nan 8.310 nan 0.000 0.464 139 L N 0.583 121.808 121.223 0.004 0.000 2.341 139 L HA 0.304 4.644 4.340 0.001 0.000 0.214 139 L C 1.972 178.733 176.870 -0.181 0.000 1.115 139 L CA 1.102 55.855 54.840 -0.145 0.000 0.820 139 L CB -0.260 41.607 42.059 -0.321 0.000 0.944 139 L HN 0.696 nan 8.230 nan 0.000 0.452 140 G N -2.214 106.544 108.800 -0.070 0.000 2.485 140 G HA2 -0.229 3.731 3.960 0.001 0.000 0.181 140 G HA3 -0.229 3.731 3.960 0.001 0.000 0.181 140 G C 0.510 175.536 174.900 0.210 0.000 0.999 140 G CA -0.170 44.975 45.100 0.075 0.000 0.721 140 G HN 0.284 nan 8.290 nan 0.000 0.486 141 W N 1.393 122.825 121.300 0.220 0.000 2.350 141 W HA 0.082 4.740 4.660 -0.003 0.000 0.289 141 W C 2.358 179.066 176.519 0.316 0.000 1.215 141 W CA 1.149 58.665 57.345 0.285 0.000 1.236 141 W CB 0.129 29.691 29.460 0.170 0.000 1.130 141 W HN 0.183 nan 8.180 nan 0.000 0.541 142 E N -0.280 120.186 120.200 0.444 0.000 2.106 142 E HA -0.131 4.219 4.350 0.001 0.000 0.192 142 E C 1.986 178.730 176.600 0.240 0.000 0.984 142 E CA 1.656 58.243 56.400 0.312 0.000 0.806 142 E CB -0.710 29.133 29.700 0.238 0.000 0.750 142 E HN 0.242 nan 8.360 nan 0.000 0.458 143 T N 1.322 115.997 114.554 0.202 0.000 2.746 143 T HA -0.156 4.195 4.350 0.001 0.000 0.267 143 T C 1.568 176.417 174.700 0.249 0.000 1.039 143 T CA 1.111 63.252 62.100 0.068 0.000 1.142 143 T CB -0.390 68.299 68.868 -0.298 0.000 0.866 143 T HN 0.145 nan 8.240 nan 0.000 0.444 144 F N 2.656 122.854 119.950 0.412 0.000 2.102 144 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 144 F C 2.611 178.612 175.800 0.335 0.000 1.105 144 F CA 1.794 60.090 58.000 0.493 0.000 1.239 144 F CB -0.906 38.524 39.000 0.718 0.000 0.991 144 F HN 0.223 nan 8.300 nan 0.000 0.474 145 T N -2.939 111.755 114.554 0.235 0.000 3.023 145 T HA -0.092 4.258 4.350 0.001 0.000 0.266 145 T C 1.604 176.314 174.700 0.015 0.000 1.093 145 T CA 1.079 63.209 62.100 0.050 0.000 1.129 145 T CB -0.555 68.419 68.868 0.176 0.000 0.899 145 T HN 0.158 nan 8.240 nan 0.000 0.491 146 D N 1.755 122.185 120.400 0.050 0.000 2.123 146 D HA -0.066 4.574 4.640 0.001 0.000 0.196 146 D C 2.064 178.355 176.300 -0.016 0.000 0.992 146 D CA 1.240 55.244 54.000 0.007 0.000 0.833 146 D CB -0.223 40.581 40.800 0.007 0.000 0.954 146 D HN 0.421 nan 8.370 nan 0.000 0.455 147 K N 0.546 120.929 120.400 -0.028 0.000 2.097 147 K HA -0.044 4.276 4.320 0.001 0.000 0.205 147 K C 1.877 178.459 176.600 -0.031 0.000 1.050 147 K CA 0.652 56.922 56.287 -0.028 0.000 0.938 147 K CB -0.420 32.077 32.500 -0.006 0.000 0.718 147 K HN -0.057 nan 8.250 nan 0.000 0.442 148 V N 1.091 120.930 119.914 -0.124 0.000 2.255 148 V HA -0.262 3.858 4.120 0.001 0.000 0.247 148 V C 2.267 178.444 176.094 0.138 0.000 1.051 148 V CA 2.127 64.418 62.300 -0.014 0.000 1.018 148 V CB -0.381 31.370 31.823 -0.120 0.000 0.641 148 V HN 0.306 nan 8.190 nan 0.000 0.445 149 I N -0.242 120.373 120.570 0.076 0.000 2.226 149 I HA -0.249 3.922 4.170 0.001 0.000 0.245 149 I C 2.728 178.877 176.117 0.052 0.000 1.100 149 I CA 1.810 63.165 61.300 0.092 0.000 1.374 149 I CB -0.461 37.546 38.000 0.012 0.000 1.057 149 I HN 0.310 nan 8.210 nan 0.000 0.413 150 S N 0.936 116.648 115.700 0.020 0.000 2.359 150 S HA -0.165 4.305 4.470 0.001 0.000 0.224 150 S C 2.074 176.708 174.600 0.055 0.000 1.035 150 S CA 1.437 59.641 58.200 0.007 0.000 1.018 150 S CB -0.342 62.858 63.200 -0.000 0.000 0.876 150 S HN 0.333 nan 8.310 nan 0.000 0.448 151 L N 0.782 122.082 121.223 0.128 0.000 2.083 151 L HA -0.084 4.257 4.340 0.001 0.000 0.209 151 L C 2.323 179.337 176.870 0.240 0.000 1.083 151 L CA 1.164 56.142 54.840 0.231 0.000 0.752 151 L CB -0.531 41.718 42.059 0.318 0.000 0.899 151 L HN 0.379 nan 8.230 nan 0.000 0.433 152 I N -0.145 120.566 120.570 0.235 0.000 2.226 152 I HA -0.292 3.879 4.170 0.001 0.000 0.245 152 I C 2.328 178.532 176.117 0.145 0.000 1.100 152 I CA 1.266 62.687 61.300 0.202 0.000 1.374 152 I CB -0.412 37.746 38.000 0.263 0.000 1.057 152 I HN 0.332 nan 8.210 nan 0.000 0.413 153 N N 0.991 119.740 118.700 0.080 0.000 2.104 153 N HA -0.232 4.508 4.740 0.001 0.000 0.190 153 N C 1.874 177.494 175.510 0.183 0.000 1.024 153 N CA 1.723 54.808 53.050 0.057 0.000 0.853 153 N CB -0.032 38.429 38.487 -0.043 0.000 1.008 153 N HN 0.389 nan 8.380 nan 0.000 0.424 154 Q N -1.668 118.151 119.800 0.031 0.000 2.096 154 Q HA -0.032 4.308 4.340 0.001 0.000 0.197 154 Q C 1.104 177.011 176.000 -0.155 0.000 0.964 154 Q CA 0.975 56.699 55.803 -0.131 0.000 0.838 154 Q CB 0.021 28.533 28.738 -0.376 0.000 0.906 154 Q HN 0.582 nan 8.270 nan 0.000 0.444 155 H N -0.724 118.397 119.070 0.086 0.000 2.652 155 H HA 0.277 4.833 4.556 0.000 0.000 0.274 155 H C 0.189 175.547 175.328 0.050 0.000 1.021 155 H CA 0.160 56.235 56.048 0.045 0.000 1.187 155 H CB 0.806 30.570 29.762 0.004 0.000 1.505 155 H HN -0.028 nan 8.280 nan 0.000 0.530 156 R N 0.838 121.466 120.500 0.213 0.000 2.919 156 R HA 0.408 4.748 4.340 0.001 0.000 0.260 156 R C -0.145 176.318 176.300 0.273 0.000 1.067 156 R CA -0.592 55.633 56.100 0.207 0.000 1.003 156 R CB 2.007 32.417 30.300 0.182 0.000 1.192 156 R HN 0.116 nan 8.270 nan 0.000 0.488 157 E N -0.407 119.886 120.200 0.155 0.000 2.272 157 E HA 0.339 4.689 4.350 0.001 0.000 0.269 157 E C 0.116 176.735 176.600 0.032 0.000 0.877 157 E CA -0.476 55.908 56.400 -0.026 0.000 0.755 157 E CB 2.186 31.864 29.700 -0.037 0.000 1.192 157 E HN 0.776 nan 8.360 nan 0.000 0.422 158 G N 1.369 110.140 108.800 -0.048 0.000 2.176 158 G HA2 -0.259 3.701 3.960 0.001 0.000 0.252 158 G HA3 -0.259 3.701 3.960 0.001 0.000 0.252 158 G C 0.266 175.378 174.900 0.353 0.000 1.024 158 G CA 0.362 45.597 45.100 0.226 0.000 0.755 158 G HN 0.303 nan 8.290 nan 0.000 0.507 159 V N -0.037 120.138 119.914 0.436 0.000 2.775 159 V HA 0.426 4.547 4.120 0.001 0.000 0.299 159 V C 1.080 177.101 176.094 -0.122 0.000 1.062 159 V CA -0.498 61.850 62.300 0.080 0.000 1.063 159 V CB 1.824 33.536 31.823 -0.185 0.000 0.994 159 V HN 0.239 nan 8.190 nan 0.000 0.483 160 V N 4.967 124.718 119.914 -0.271 0.000 2.383 160 V HA 0.387 4.507 4.120 0.001 0.000 0.275 160 V C -0.457 175.417 176.094 -0.367 0.000 1.036 160 V CA -0.231 61.894 62.300 -0.292 0.000 0.889 160 V CB 0.857 32.584 31.823 -0.161 0.000 0.985 160 V HN 0.612 nan 8.190 nan 0.000 0.459 161 F N 5.250 125.052 119.950 -0.247 0.000 2.388 161 F HA 0.536 5.063 4.527 -0.000 0.000 0.358 161 F C 0.134 175.753 175.800 -0.302 0.000 1.122 161 F CA -0.545 57.312 58.000 -0.239 0.000 1.056 161 F CB 1.370 40.236 39.000 -0.224 0.000 1.155 161 F HN 0.228 nan 8.300 nan 0.000 0.461 162 L N 5.856 126.956 121.223 -0.206 0.000 2.264 162 L HA 0.398 4.738 4.340 0.001 0.000 0.287 162 L C -0.700 175.894 176.870 -0.460 0.000 1.039 162 L CA -0.367 54.254 54.840 -0.365 0.000 0.829 162 L CB 0.595 42.356 42.059 -0.497 0.000 1.211 162 L HN 0.505 nan 8.230 nan 0.000 0.427 163 L N 3.453 124.585 121.223 -0.152 0.000 2.272 163 L HA 0.349 4.689 4.340 0.001 0.000 0.284 163 L C -1.006 176.012 176.870 0.246 0.000 1.045 163 L CA -0.320 54.510 54.840 -0.017 0.000 0.842 163 L CB 0.665 42.726 42.059 0.003 0.000 1.224 163 L HN 0.535 nan 8.230 nan 0.000 0.430 164 W N 3.330 124.709 121.300 0.131 0.000 2.318 164 W HA 0.656 5.315 4.660 -0.002 0.000 0.315 164 W C 0.634 177.214 176.519 0.102 0.000 1.033 164 W CA -0.959 56.458 57.345 0.120 0.000 1.275 164 W CB 1.315 30.846 29.460 0.119 0.000 1.250 164 W HN 0.637 nan 8.180 nan 0.000 0.421 165 G N 1.339 110.308 108.800 0.282 0.000 2.675 165 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 165 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 165 G C 0.647 175.636 174.900 0.150 0.000 1.215 165 G CA -0.408 44.804 45.100 0.186 0.000 0.777 165 G HN 0.294 nan 8.290 nan 0.000 0.638 166 S N -0.098 115.670 115.700 0.114 0.000 2.383 166 S HA -0.185 4.285 4.470 0.001 0.000 0.229 166 S C 1.826 176.479 174.600 0.088 0.000 1.030 166 S CA 1.727 59.977 58.200 0.083 0.000 1.002 166 S CB -0.342 62.898 63.200 0.067 0.000 0.829 166 S HN 0.756 nan 8.310 nan 0.000 0.467 167 H N 1.395 120.492 119.070 0.044 0.000 2.290 167 H HA -0.077 4.481 4.556 0.004 0.000 0.298 167 H C 2.329 177.678 175.328 0.035 0.000 1.087 167 H CA 1.705 57.776 56.048 0.037 0.000 1.291 167 H CB -0.376 29.412 29.762 0.045 0.000 1.369 167 H HN 0.401 nan 8.280 nan 0.000 0.492 168 A N 0.850 123.742 122.820 0.120 0.000 1.902 168 A HA -0.200 4.120 4.320 0.001 0.000 0.217 168 A C 2.443 180.012 177.584 -0.025 0.000 1.181 168 A CA 1.679 53.745 52.037 0.048 0.000 0.623 168 A CB -0.635 18.434 19.000 0.113 0.000 0.818 168 A HN 0.576 nan 8.150 nan 0.000 0.443 169 Q N -0.641 119.164 119.800 0.007 0.000 2.124 169 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 169 Q C 2.218 178.174 176.000 -0.073 0.000 0.977 169 Q CA 1.740 57.528 55.803 -0.025 0.000 0.850 169 Q CB -0.164 28.582 28.738 0.013 0.000 0.901 169 Q HN 0.686 nan 8.270 nan 0.000 0.429 170 K N 1.189 121.534 120.400 -0.092 0.000 2.026 170 K HA -0.194 4.126 4.320 0.001 0.000 0.208 170 K C 1.903 178.415 176.600 -0.148 0.000 1.048 170 K CA 1.261 57.478 56.287 -0.117 0.000 0.929 170 K CB 0.013 32.433 32.500 -0.133 0.000 0.713 170 K HN -0.042 nan 8.250 nan 0.000 0.439 171 K N -0.598 119.685 120.400 -0.195 0.000 2.209 171 K HA -0.089 4.231 4.320 0.001 0.000 0.204 171 K C 1.576 178.083 176.600 -0.156 0.000 1.048 171 K CA 1.382 57.566 56.287 -0.173 0.000 0.940 171 K CB -0.089 32.305 32.500 -0.177 0.000 0.729 171 K HN 0.321 nan 8.250 nan 0.000 0.451 172 G N -1.049 107.650 108.800 -0.169 0.000 3.189 172 G HA2 0.095 4.055 3.960 0.001 0.000 0.225 172 G HA3 0.095 4.055 3.960 0.001 0.000 0.225 172 G C 1.134 175.896 174.900 -0.230 0.000 1.159 172 G CA 0.358 45.310 45.100 -0.247 0.000 0.763 172 G HN 0.277 nan 8.290 nan 0.000 0.549 173 A N 1.411 124.135 122.820 -0.160 0.000 2.019 173 A HA -0.042 4.278 4.320 0.001 0.000 0.219 173 A C 2.235 179.740 177.584 -0.131 0.000 1.164 173 A CA 1.358 53.318 52.037 -0.129 0.000 0.644 173 A CB -0.345 18.598 19.000 -0.094 0.000 0.805 173 A HN 0.790 nan 8.150 nan 0.000 0.449 174 I N -2.805 117.679 120.570 -0.143 0.000 3.111 174 I HA 0.184 4.354 4.170 0.001 0.000 0.272 174 I C 0.384 176.414 176.117 -0.144 0.000 1.268 174 I CA 0.019 61.246 61.300 -0.122 0.000 1.467 174 I CB -0.257 37.680 38.000 -0.106 0.000 1.087 174 I HN 0.072 nan 8.210 nan 0.000 0.467 175 I N 2.841 123.273 120.570 -0.230 0.000 2.588 175 I HA -0.006 4.164 4.170 0.001 0.000 0.283 175 I C 0.383 176.425 176.117 -0.124 0.000 1.119 175 I CA 0.052 61.190 61.300 -0.271 0.000 1.419 175 I CB 0.142 37.776 38.000 -0.610 0.000 1.394 175 I HN 0.121 nan 8.210 nan 0.000 0.562 176 D N 6.752 127.149 120.400 -0.005 0.000 2.342 176 D HA -0.005 4.635 4.640 0.001 0.000 0.260 176 D C 0.649 176.981 176.300 0.053 0.000 1.278 176 D CA 0.249 54.273 54.000 0.039 0.000 0.910 176 D CB 0.727 41.570 40.800 0.072 0.000 1.079 176 D HN 0.435 nan 8.370 nan 0.000 0.496 177 K N 2.414 122.818 120.400 0.006 0.000 2.487 177 K HA -0.061 4.259 4.320 0.001 0.000 0.192 177 K C 1.443 178.071 176.600 0.047 0.000 1.027 177 K CA 0.475 56.764 56.287 0.005 0.000 1.054 177 K CB 0.459 32.940 32.500 -0.032 0.000 0.824 177 K HN 0.451 nan 8.250 nan 0.000 0.510 178 Q N -0.123 119.708 119.800 0.052 0.000 2.165 178 Q HA 0.063 4.403 4.340 0.001 0.000 0.197 178 Q C 1.689 177.737 176.000 0.080 0.000 0.952 178 Q CA 0.665 56.514 55.803 0.076 0.000 0.848 178 Q CB 0.116 28.884 28.738 0.051 0.000 0.931 178 Q HN 0.104 nan 8.270 nan 0.000 0.470 179 R N -0.401 120.102 120.500 0.005 0.000 2.153 179 R HA 0.100 4.441 4.340 0.001 0.000 0.218 179 R C 0.125 176.271 176.300 -0.258 0.000 1.072 179 R CA 0.715 56.737 56.100 -0.130 0.000 0.990 179 R CB 0.171 30.332 30.300 -0.232 0.000 0.889 179 R HN 0.359 nan 8.270 nan 0.000 0.452 180 H N -2.087 117.040 119.070 0.095 0.000 2.812 180 H HA 0.298 4.855 4.556 0.001 0.000 0.355 180 H C -0.880 174.376 175.328 -0.119 0.000 1.207 180 H CA -0.724 55.359 56.048 0.059 0.000 1.217 180 H CB 1.730 31.612 29.762 0.200 0.000 1.874 180 H HN -0.045 nan 8.280 nan 0.000 0.581 181 H N 1.128 119.976 119.070 -0.369 0.000 2.685 181 H HA 0.370 4.927 4.556 0.001 0.000 0.307 181 H C -1.376 173.765 175.328 -0.312 0.000 1.017 181 H CA -0.676 54.957 56.048 -0.691 0.000 1.237 181 H CB 0.585 29.314 29.762 -1.723 0.000 1.409 181 H HN 0.211 nan 8.280 nan 0.000 0.488 182 V N 7.763 127.414 119.914 -0.439 0.000 2.370 182 V HA 0.259 4.379 4.120 0.001 0.000 0.283 182 V C 0.055 175.882 176.094 -0.444 0.000 1.023 182 V CA -0.572 61.536 62.300 -0.319 0.000 0.857 182 V CB 1.457 33.155 31.823 -0.209 0.000 0.985 182 V HN 0.590 nan 8.190 nan 0.000 0.443 183 L N 5.585 126.551 121.223 -0.429 0.000 2.341 183 L HA 0.614 4.955 4.340 0.001 0.000 0.278 183 L C -0.114 176.654 176.870 -0.170 0.000 1.005 183 L CA -0.585 53.972 54.840 -0.472 0.000 0.818 183 L CB 1.919 43.406 42.059 -0.954 0.000 1.259 183 L HN 0.529 nan 8.230 nan 0.000 0.418 184 K N 2.551 122.993 120.400 0.069 0.000 2.207 184 K HA 0.902 5.222 4.320 0.001 0.000 0.255 184 K C -0.874 175.947 176.600 0.369 0.000 0.941 184 K CA -0.560 55.872 56.287 0.241 0.000 0.825 184 K CB 2.578 35.136 32.500 0.096 0.000 1.119 184 K HN 0.675 nan 8.250 nan 0.000 0.430 185 A N 3.208 126.243 122.820 0.360 0.000 2.599 185 A HA 0.636 4.956 4.320 0.001 0.000 0.290 185 A C -2.942 174.717 177.584 0.124 0.000 1.101 185 A CA -1.502 50.595 52.037 0.099 0.000 0.674 185 A CB 1.323 20.172 19.000 -0.251 0.000 1.277 185 A HN 0.387 nan 8.150 nan 0.000 0.419 186 P HA 0.209 nan 4.420 nan 0.000 0.271 186 P C -0.642 176.657 177.300 -0.002 0.000 1.233 186 P CA -0.104 63.013 63.100 0.028 0.000 0.789 186 P CB 0.334 32.019 31.700 -0.025 0.000 0.951 187 Q N 2.272 122.068 119.800 -0.006 0.000 2.392 187 Q HA 0.051 4.391 4.340 0.001 0.000 0.262 187 Q C -1.352 174.393 176.000 -0.426 0.000 1.003 187 Q CA -1.167 54.591 55.803 -0.074 0.000 0.888 187 Q CB 0.014 28.770 28.738 0.030 0.000 1.260 187 Q HN 0.383 nan 8.270 nan 0.000 0.435 188 P HA -0.067 nan 4.420 nan 0.000 0.249 188 P C -0.087 176.876 177.300 -0.562 0.000 1.241 188 P CA 0.365 62.727 63.100 -1.231 0.000 0.781 188 P CB 0.135 30.772 31.700 -1.772 0.000 1.088 189 S N 0.104 115.641 115.700 -0.273 0.000 2.584 189 S HA 0.167 4.638 4.470 0.001 0.000 0.270 189 S C -1.455 173.074 174.600 -0.120 0.000 1.346 189 S CA -0.881 57.246 58.200 -0.123 0.000 1.018 189 S CB -0.035 63.152 63.200 -0.022 0.000 0.899 189 S HN -0.125 nan 8.310 nan 0.000 0.542 190 P HA -0.084 nan 4.420 nan 0.000 0.218 190 P C 1.418 178.716 177.300 -0.003 0.000 1.146 190 P CA 0.914 64.008 63.100 -0.011 0.000 0.813 190 P CB -0.062 31.651 31.700 0.021 0.000 0.778 191 L N -0.908 120.310 121.223 -0.007 0.000 2.083 191 L HA -0.115 4.226 4.340 0.001 0.000 0.209 191 L C 1.828 178.697 176.870 -0.002 0.000 1.083 191 L CA 2.391 57.234 54.840 0.005 0.000 0.752 191 L CB -0.878 41.187 42.059 0.011 0.000 0.899 191 L HN 0.191 nan 8.230 nan 0.000 0.433 192 S N -2.418 113.261 115.700 -0.036 0.000 2.666 192 S HA 0.255 4.725 4.470 0.001 0.000 0.239 192 S C 1.751 176.287 174.600 -0.106 0.000 1.031 192 S CA 0.217 58.389 58.200 -0.046 0.000 1.015 192 S CB 0.642 63.814 63.200 -0.045 0.000 0.981 192 S HN 0.185 nan 8.310 nan 0.000 0.547 193 A N 1.882 124.583 122.820 -0.199 0.000 1.933 193 A HA -0.114 4.206 4.320 0.001 0.000 0.218 193 A C 1.931 179.237 177.584 -0.463 0.000 1.175 193 A CA 1.491 53.248 52.037 -0.466 0.000 0.628 193 A CB -0.912 17.667 19.000 -0.701 0.000 0.814 193 A HN 0.606 nan 8.150 nan 0.000 0.444 194 H N -1.063 117.928 119.070 -0.132 0.000 2.536 194 H HA 0.191 4.747 4.556 -0.000 0.000 0.276 194 H C 1.018 176.375 175.328 0.048 0.000 1.019 194 H CA 0.438 56.553 56.048 0.111 0.000 1.159 194 H CB -0.050 29.849 29.762 0.227 0.000 1.373 194 H HN 0.497 nan 8.280 nan 0.000 0.584 195 R N -0.581 119.981 120.500 0.104 0.000 2.791 195 R HA 0.209 4.549 4.340 0.001 0.000 0.357 195 R C 0.313 176.623 176.300 0.016 0.000 1.173 195 R CA 0.418 56.559 56.100 0.067 0.000 1.060 195 R CB 0.085 30.407 30.300 0.037 0.000 1.406 195 R HN 0.395 nan 8.270 nan 0.000 0.580 196 G N 0.139 108.934 108.800 -0.009 0.000 2.551 196 G HA2 -0.278 3.682 3.960 0.001 0.000 0.186 196 G HA3 -0.278 3.682 3.960 0.001 0.000 0.186 196 G C 0.224 175.022 174.900 -0.170 0.000 1.002 196 G CA 0.001 45.063 45.100 -0.064 0.000 0.723 196 G HN 0.351 nan 8.290 nan 0.000 0.481 197 F N 1.818 121.531 119.950 -0.395 0.000 2.118 197 F HA 0.487 5.016 4.527 0.003 0.000 0.293 197 F C 1.027 176.525 175.800 -0.503 0.000 1.102 197 F CA 0.140 57.785 58.000 -0.593 0.000 1.247 197 F CB -0.092 38.433 39.000 -0.791 0.000 1.017 197 F HN -0.039 nan 8.300 nan 0.000 0.475 198 F N 1.518 121.317 119.950 -0.251 0.000 2.578 198 F HA 0.372 4.900 4.527 0.001 0.000 0.376 198 F C 1.457 177.066 175.800 -0.319 0.000 1.085 198 F CA 0.134 57.921 58.000 -0.354 0.000 1.260 198 F CB -0.208 38.569 39.000 -0.371 0.000 1.095 198 F HN 0.333 nan 8.300 nan 0.000 0.573 199 G N 0.746 109.468 108.800 -0.130 0.000 2.176 199 G HA2 -0.340 3.620 3.960 0.001 0.000 0.232 199 G HA3 -0.340 3.620 3.960 0.001 0.000 0.232 199 G C 1.130 175.899 174.900 -0.219 0.000 0.986 199 G CA 0.109 45.129 45.100 -0.134 0.000 0.643 199 G HN 1.066 nan 8.290 nan 0.000 0.522 200 C N -0.600 118.441 119.300 -0.432 0.000 2.446 200 C HA 0.319 4.779 4.460 0.001 0.000 0.279 200 C C 1.720 176.531 174.990 -0.298 0.000 1.366 200 C CA 0.816 59.544 59.018 -0.485 0.000 1.763 200 C CB -0.807 26.336 27.740 -0.996 0.000 1.929 200 C HN 1.345 nan 8.230 nan 0.000 0.509 201 N N 0.122 118.645 118.700 -0.294 0.000 2.714 201 N HA -0.201 4.540 4.740 0.001 0.000 0.250 201 N C 0.300 175.781 175.510 -0.049 0.000 1.117 201 N CA 1.140 54.119 53.050 -0.118 0.000 0.719 201 N CB -2.095 36.372 38.487 -0.034 0.000 1.081 201 N HN 0.778 nan 8.380 nan 0.000 0.557 202 H N -1.276 117.567 119.070 -0.379 0.000 2.457 202 H HA 0.050 4.606 4.556 0.001 0.000 0.294 202 H C 1.443 176.530 175.328 -0.403 0.000 1.064 202 H CA 1.565 57.385 56.048 -0.381 0.000 1.330 202 H CB -0.242 29.267 29.762 -0.422 0.000 1.395 202 H HN 0.443 nan 8.280 nan 0.000 0.541 203 F N -0.728 119.123 119.950 -0.164 0.000 2.163 203 F HA -0.100 4.427 4.527 -0.001 0.000 0.297 203 F C 2.554 178.333 175.800 -0.036 0.000 1.094 203 F CA 0.552 58.279 58.000 -0.455 0.000 1.290 203 F CB -0.822 37.538 39.000 -1.066 0.000 1.017 203 F HN -0.086 nan 8.300 nan 0.000 0.483 204 V N 0.436 120.440 119.914 0.149 0.000 2.358 204 V HA -0.262 3.858 4.120 0.001 0.000 0.246 204 V C 2.339 178.537 176.094 0.173 0.000 1.047 204 V CA 1.575 63.978 62.300 0.171 0.000 1.035 204 V CB -0.679 31.208 31.823 0.107 0.000 0.658 204 V HN 0.307 nan 8.190 nan 0.000 0.452 205 L N 0.068 121.373 121.223 0.137 0.000 2.093 205 L HA -0.121 4.219 4.340 0.001 0.000 0.208 205 L C 2.733 179.738 176.870 0.226 0.000 1.085 205 L CA 1.451 56.391 54.840 0.166 0.000 0.755 205 L CB -0.836 41.307 42.059 0.139 0.000 0.904 205 L HN 0.342 nan 8.230 nan 0.000 0.435 206 A N 0.310 123.257 122.820 0.212 0.000 1.908 206 A HA -0.223 4.097 4.320 0.001 0.000 0.218 206 A C 2.076 179.859 177.584 0.331 0.000 1.181 206 A CA 2.033 54.233 52.037 0.271 0.000 0.627 206 A CB -0.555 18.627 19.000 0.302 0.000 0.818 206 A HN 0.413 nan 8.150 nan 0.000 0.445 207 N N -0.359 118.542 118.700 0.335 0.000 2.188 207 N HA -0.117 4.624 4.740 0.001 0.000 0.184 207 N C 1.899 177.530 175.510 0.203 0.000 1.018 207 N CA 1.418 54.627 53.050 0.266 0.000 0.858 207 N CB -0.409 38.249 38.487 0.284 0.000 0.989 207 N HN 0.668 nan 8.380 nan 0.000 0.426 208 Q N -0.637 119.283 119.800 0.200 0.000 2.084 208 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 208 Q C 1.858 177.951 176.000 0.154 0.000 0.978 208 Q CA 0.839 56.727 55.803 0.142 0.000 0.844 208 Q CB -0.166 28.648 28.738 0.128 0.000 0.898 208 Q HN 0.513 nan 8.270 nan 0.000 0.426 209 W N 1.410 122.724 121.300 0.023 0.000 2.317 209 W HA -0.256 4.405 4.660 0.002 0.000 0.318 209 W C 1.464 178.064 176.519 0.135 0.000 1.227 209 W CA 1.453 58.806 57.345 0.014 0.000 1.269 209 W CB -0.384 29.029 29.460 -0.078 0.000 1.155 209 W HN 0.177 nan 8.180 nan 0.000 0.484 210 L N 0.533 121.923 121.223 0.279 0.000 2.127 210 L HA -0.232 4.108 4.340 0.001 0.000 0.211 210 L C 2.482 179.376 176.870 0.040 0.000 1.089 210 L CA 1.685 56.615 54.840 0.149 0.000 0.757 210 L CB -0.878 41.273 42.059 0.154 0.000 0.899 210 L HN 0.011 nan 8.230 nan 0.000 0.434 211 E N -0.569 119.647 120.200 0.027 0.000 2.072 211 E HA -0.227 4.124 4.350 0.001 0.000 0.190 211 E C 2.198 178.739 176.600 -0.099 0.000 0.982 211 E CA 0.561 56.950 56.400 -0.019 0.000 0.803 211 E CB 0.018 29.719 29.700 0.002 0.000 0.755 211 E HN 0.310 nan 8.360 nan 0.000 0.453 212 Q N 0.068 119.765 119.800 -0.172 0.000 2.156 212 Q HA -0.208 4.132 4.340 0.001 0.000 0.211 212 Q C 0.925 176.594 176.000 -0.551 0.000 0.995 212 Q CA 1.749 57.321 55.803 -0.385 0.000 0.877 212 Q CB -0.196 28.214 28.738 -0.546 0.000 0.920 212 Q HN 0.432 nan 8.270 nan 0.000 0.416 213 H N -2.540 116.341 119.070 -0.314 0.000 2.542 213 H HA 0.412 4.968 4.556 0.001 0.000 0.283 213 H C 0.727 175.964 175.328 -0.151 0.000 1.059 213 H CA 0.420 56.308 56.048 -0.266 0.000 1.162 213 H CB 0.813 30.360 29.762 -0.359 0.000 1.539 213 H HN 0.327 nan 8.280 nan 0.000 0.543 214 G N 0.684 109.457 108.800 -0.045 0.000 2.136 214 G HA2 -0.258 3.703 3.960 0.001 0.000 0.242 214 G HA3 -0.258 3.703 3.960 0.001 0.000 0.242 214 G C -0.103 174.792 174.900 -0.008 0.000 0.989 214 G CA -0.162 44.920 45.100 -0.030 0.000 0.682 214 G HN 0.440 nan 8.290 nan 0.000 0.522 215 E N 0.822 121.025 120.200 0.005 0.000 2.202 215 E HA 0.483 4.833 4.350 0.001 0.000 0.272 215 E C 0.585 177.188 176.600 0.005 0.000 0.951 215 E CA -0.110 56.296 56.400 0.010 0.000 0.813 215 E CB 1.262 30.979 29.700 0.029 0.000 1.151 215 E HN 0.391 nan 8.360 nan 0.000 0.398 216 T N 0.349 114.900 114.554 -0.005 0.000 2.870 216 T HA 0.215 4.565 4.350 0.001 0.000 0.300 216 T C -2.031 172.655 174.700 -0.023 0.000 0.989 216 T CA -1.534 60.558 62.100 -0.014 0.000 1.139 216 T CB 0.587 69.442 68.868 -0.021 0.000 0.920 216 T HN 0.161 nan 8.240 nan 0.000 0.537 217 P HA 0.204 nan 4.420 nan 0.000 0.271 217 P C -0.160 177.057 177.300 -0.139 0.000 1.244 217 P CA -0.671 62.413 63.100 -0.027 0.000 0.793 217 P CB 0.493 32.208 31.700 0.025 0.000 0.984 218 I N 1.176 121.562 120.570 -0.307 0.000 2.428 218 I HA 0.102 4.273 4.170 0.001 0.000 0.289 218 I C 0.797 176.538 176.117 -0.627 0.000 1.019 218 I CA -0.265 60.639 61.300 -0.661 0.000 1.351 218 I CB -0.199 36.937 38.000 -1.440 0.000 1.412 218 I HN 0.332 nan 8.210 nan 0.000 0.513 219 D N 5.638 125.797 120.400 -0.403 0.000 2.393 219 D HA 0.074 4.714 4.640 0.001 0.000 0.232 219 D C 0.495 176.709 176.300 -0.143 0.000 1.192 219 D CA -0.229 53.675 54.000 -0.159 0.000 0.882 219 D CB 0.266 41.047 40.800 -0.032 0.000 1.038 219 D HN 0.381 nan 8.370 nan 0.000 0.499 220 W N 2.745 124.073 121.300 0.047 0.000 2.937 220 W HA 0.101 4.762 4.660 0.001 0.000 0.245 220 W C 1.015 177.860 176.519 0.543 0.000 1.306 220 W CA -0.723 56.636 57.345 0.022 0.000 1.470 220 W CB -0.082 29.273 29.460 -0.175 0.000 1.132 220 W HN 0.301 nan 8.180 nan 0.000 0.675 221 M N 3.783 123.727 119.600 0.573 0.000 2.292 221 M HA 0.173 4.653 4.480 0.001 0.000 0.342 221 M C -2.159 174.354 176.300 0.355 0.000 1.538 221 M CA -2.402 53.086 55.300 0.312 0.000 1.163 221 M CB 0.067 32.674 32.600 0.012 0.000 1.823 221 M HN -0.305 nan 8.290 nan 0.000 0.462 222 P HA 0.252 nan 4.420 nan 0.000 0.278 222 P C -1.267 176.252 177.300 0.366 0.000 1.238 222 P CA -0.471 62.844 63.100 0.358 0.000 0.794 222 P CB 0.995 32.794 31.700 0.165 0.000 0.955 223 V N 3.134 123.230 119.914 0.305 0.000 2.604 223 V HA 0.407 4.527 4.120 0.001 0.000 0.305 223 V C -0.604 175.531 176.094 0.068 0.000 1.043 223 V CA -1.125 61.292 62.300 0.196 0.000 0.888 223 V CB 1.600 33.493 31.823 0.116 0.000 0.995 223 V HN 0.363 nan 8.190 nan 0.000 0.429 224 L N 6.059 127.182 121.223 -0.166 0.000 2.426 224 L HA 0.431 4.771 4.340 0.001 0.000 0.271 224 L C -1.746 175.072 176.870 -0.086 0.000 1.169 224 L CA -1.253 53.427 54.840 -0.268 0.000 0.836 224 L CB 1.376 43.191 42.059 -0.406 0.000 1.112 224 L HN 0.633 nan 8.230 nan 0.000 0.465 225 P HA 0.093 nan 4.420 nan 0.000 0.267 225 P C -0.727 176.537 177.300 -0.061 0.000 1.200 225 P CA -0.228 62.849 63.100 -0.039 0.000 0.772 225 P CB 0.596 32.262 31.700 -0.058 0.000 0.855 226 A N 2.249 125.047 122.820 -0.038 0.000 2.271 226 A HA 0.283 4.603 4.320 0.001 0.000 0.288 226 A C 0.114 177.675 177.584 -0.038 0.000 1.094 226 A CA -0.545 51.471 52.037 -0.036 0.000 0.828 226 A CB 0.121 19.108 19.000 -0.022 0.000 1.091 226 A HN 0.590 nan 8.150 nan 0.000 0.493 227 E N 0.297 120.476 120.200 -0.035 0.000 2.349 227 E HA 0.416 4.766 4.350 0.001 0.000 0.265 227 E C 0.182 176.769 176.600 -0.022 0.000 1.064 227 E CA -0.042 56.339 56.400 -0.031 0.000 0.886 227 E CB 0.981 30.664 29.700 -0.030 0.000 1.036 227 E HN 0.702 nan 8.360 nan 0.000 0.413 228 S N 1.286 116.975 115.700 -0.019 0.000 2.726 228 S HA 0.343 4.813 4.470 0.001 0.000 0.308 228 S C 0.109 174.702 174.600 -0.013 0.000 1.115 228 S CA -1.066 57.126 58.200 -0.013 0.000 0.965 228 S CB 1.456 64.650 63.200 -0.011 0.000 1.145 228 S HN 0.325 nan 8.310 nan 0.000 0.532 229 E N 0.000 120.194 120.200 -0.009 0.000 2.725 229 E HA 0.000 4.350 4.350 0.001 0.000 0.291 229 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 229 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440