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 1key_1_C DATA FIRST_RESID 1 DATA SEQUENCE MSVSEIFVEL QGFLAAEQDI REEIRKVVQS LEQTAREILT LLQGVXXXXX DATA SEQUENCE XXDIPKRCLK AREHFSTVKT HLTSLKTKFP AEQYYRFHEH WRFVLQRLVF DATA SEQUENCE LAAFVVYLET ETLVTREAVT EILGIEPDRE KGFHLDVEDY LSGVLILASE DATA SEQUENCE LSRLSVNSVT AGDYSRPLHI STFINELDSG FRLLNLKNDS LRKRYDGLKY DATA SEQUENCE DVKKVEEVVY DLSIRGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 S N -0.067 115.666 115.700 0.054 0.000 2.646 2 S HA 0.507 4.981 4.470 0.005 0.000 0.276 2 S C 0.864 175.520 174.600 0.094 0.000 1.222 2 S CA -0.793 57.444 58.200 0.062 0.000 1.014 2 S CB 1.317 64.548 63.200 0.052 0.000 0.991 2 S HN 0.523 nan 8.310 nan 0.000 0.533 3 V N 1.547 121.522 119.914 0.103 0.000 2.370 3 V HA -0.175 3.948 4.120 0.005 0.000 0.252 3 V C 2.810 179.040 176.094 0.226 0.000 1.068 3 V CA 2.393 64.791 62.300 0.165 0.000 1.061 3 V CB -1.438 30.451 31.823 0.110 0.000 0.656 3 V HN 0.998 nan 8.190 nan 0.000 0.455 4 S N -0.952 114.830 115.700 0.137 0.000 2.377 4 S HA -0.149 4.324 4.470 0.005 0.000 0.223 4 S C 1.962 176.653 174.600 0.152 0.000 1.030 4 S CA 1.237 59.516 58.200 0.131 0.000 0.970 4 S CB -0.185 63.054 63.200 0.066 0.000 0.830 4 S HN 0.706 nan 8.310 nan 0.000 0.473 5 E N 0.673 120.941 120.200 0.113 0.000 2.085 5 E HA -0.144 4.209 4.350 0.005 0.000 0.194 5 E C 1.992 178.652 176.600 0.101 0.000 0.994 5 E CA 1.542 57.995 56.400 0.089 0.000 0.801 5 E CB -0.305 29.434 29.700 0.065 0.000 0.743 5 E HN 0.570 nan 8.360 nan 0.000 0.453 6 I N 0.133 120.773 120.570 0.115 0.000 2.163 6 I HA -0.270 3.903 4.170 0.005 0.000 0.243 6 I C 2.007 178.116 176.117 -0.013 0.000 1.085 6 I CA 1.273 62.598 61.300 0.042 0.000 1.347 6 I CB -0.238 37.759 38.000 -0.006 0.000 1.044 6 I HN 0.043 nan 8.210 nan 0.000 0.408 7 F N -0.507 119.475 119.950 0.053 0.000 2.367 7 F HA -0.076 4.455 4.527 0.006 0.000 0.298 7 F C 2.299 178.126 175.800 0.045 0.000 1.094 7 F CA 0.770 58.802 58.000 0.053 0.000 1.409 7 F CB -0.443 38.580 39.000 0.038 0.000 1.064 7 F HN -0.159 nan 8.300 nan 0.000 0.528 8 V N -0.232 119.794 119.914 0.186 0.000 2.667 8 V HA -0.200 3.923 4.120 0.005 0.000 0.252 8 V C 2.145 178.264 176.094 0.041 0.000 1.065 8 V CA 2.005 64.365 62.300 0.100 0.000 1.083 8 V CB -0.101 31.762 31.823 0.068 0.000 0.692 8 V HN 0.427 nan 8.190 nan 0.000 0.468 9 E N -0.221 120.004 120.200 0.042 0.000 2.028 9 E HA -0.156 4.197 4.350 0.005 0.000 0.190 9 E C 2.185 178.796 176.600 0.019 0.000 0.984 9 E CA 1.468 57.863 56.400 -0.008 0.000 0.800 9 E CB -0.201 29.546 29.700 0.079 0.000 0.758 9 E HN 0.653 nan 8.360 nan 0.000 0.448 10 L N 1.048 122.359 121.223 0.147 0.000 2.083 10 L HA -0.205 4.138 4.340 0.005 0.000 0.209 10 L C 2.918 179.885 176.870 0.161 0.000 1.083 10 L CA 0.889 55.883 54.840 0.257 0.000 0.752 10 L CB -0.604 41.476 42.059 0.035 0.000 0.899 10 L HN 0.263 nan 8.230 nan 0.000 0.433 11 Q N 0.661 120.518 119.800 0.095 0.000 2.133 11 Q HA -0.215 4.128 4.340 0.005 0.000 0.208 11 Q C 2.128 178.144 176.000 0.027 0.000 0.991 11 Q CA 2.205 58.055 55.803 0.078 0.000 0.867 11 Q CB -0.512 28.269 28.738 0.073 0.000 0.911 11 Q HN 0.552 nan 8.270 nan 0.000 0.417 12 G N -0.593 108.164 108.800 -0.071 0.000 2.433 12 G HA2 -0.239 3.724 3.960 0.005 0.000 0.216 12 G HA3 -0.239 3.724 3.960 0.005 0.000 0.216 12 G C 1.199 176.022 174.900 -0.129 0.000 1.186 12 G CA 0.746 45.742 45.100 -0.174 0.000 0.779 12 G HN 0.342 nan 8.290 nan 0.000 0.543 13 F N 0.466 120.435 119.950 0.033 0.000 2.161 13 F HA 0.026 4.557 4.527 0.006 0.000 0.300 13 F C 2.571 178.403 175.800 0.054 0.000 1.089 13 F CA 0.391 58.416 58.000 0.041 0.000 1.282 13 F CB -0.374 38.642 39.000 0.027 0.000 1.010 13 F HN -0.003 nan 8.300 nan 0.000 0.485 14 L N -0.428 120.928 121.223 0.222 0.000 2.056 14 L HA -0.130 4.213 4.340 0.005 0.000 0.207 14 L C 2.635 179.579 176.870 0.123 0.000 1.078 14 L CA 1.806 56.740 54.840 0.157 0.000 0.749 14 L CB -1.808 40.326 42.059 0.125 0.000 0.901 14 L HN 0.173 nan 8.230 nan 0.000 0.433 15 A N -0.147 122.727 122.820 0.090 0.000 1.902 15 A HA -0.144 4.179 4.320 0.005 0.000 0.217 15 A C 2.523 180.151 177.584 0.072 0.000 1.181 15 A CA 1.750 53.826 52.037 0.065 0.000 0.623 15 A CB -0.567 18.454 19.000 0.035 0.000 0.818 15 A HN 0.406 nan 8.150 nan 0.000 0.443 16 A N -0.456 122.415 122.820 0.085 0.000 1.902 16 A HA -0.205 4.118 4.320 0.005 0.000 0.217 16 A C 2.056 179.714 177.584 0.123 0.000 1.181 16 A CA 1.849 53.943 52.037 0.096 0.000 0.623 16 A CB -0.549 18.525 19.000 0.125 0.000 0.818 16 A HN 0.667 nan 8.150 nan 0.000 0.443 17 E N -0.724 119.578 120.200 0.169 0.000 2.051 17 E HA -0.262 4.091 4.350 0.005 0.000 0.192 17 E C 2.214 178.913 176.600 0.166 0.000 0.991 17 E CA 1.300 57.830 56.400 0.216 0.000 0.799 17 E CB -0.185 29.663 29.700 0.247 0.000 0.748 17 E HN 0.743 nan 8.360 nan 0.000 0.449 18 Q N 0.046 119.923 119.800 0.128 0.000 2.291 18 Q HA -0.188 4.156 4.340 0.005 0.000 0.206 18 Q C 1.170 177.205 176.000 0.058 0.000 0.976 18 Q CA 1.493 57.352 55.803 0.094 0.000 0.875 18 Q CB 0.146 28.933 28.738 0.081 0.000 0.927 18 Q HN 0.259 nan 8.270 nan 0.000 0.450 19 D N 0.096 120.527 120.400 0.053 0.000 2.123 19 D HA -0.090 4.553 4.640 0.005 0.000 0.200 19 D C 1.767 178.071 176.300 0.007 0.000 0.976 19 D CA 0.847 54.864 54.000 0.028 0.000 0.831 19 D CB -0.070 40.747 40.800 0.029 0.000 0.974 19 D HN 0.316 nan 8.370 nan 0.000 0.469 20 I N 0.737 121.305 120.570 -0.003 0.000 2.179 20 I HA -0.258 3.915 4.170 0.005 0.000 0.242 20 I C 2.390 178.447 176.117 -0.099 0.000 1.088 20 I CA 1.087 62.338 61.300 -0.081 0.000 1.357 20 I CB -0.195 37.669 38.000 -0.228 0.000 1.051 20 I HN -0.070 nan 8.210 nan 0.000 0.409 21 R N 0.288 120.748 120.500 -0.068 0.000 2.127 21 R HA -0.168 4.175 4.340 0.005 0.000 0.238 21 R C 2.231 178.450 176.300 -0.135 0.000 1.134 21 R CA 1.042 57.044 56.100 -0.164 0.000 0.975 21 R CB -0.221 30.041 30.300 -0.063 0.000 0.865 21 R HN 0.358 nan 8.270 nan 0.000 0.447 22 E N 0.568 120.741 120.200 -0.045 0.000 2.046 22 E HA -0.134 4.219 4.350 0.005 0.000 0.190 22 E C 1.956 178.553 176.600 -0.006 0.000 0.982 22 E CA 0.968 57.358 56.400 -0.016 0.000 0.800 22 E CB 0.092 29.795 29.700 0.005 0.000 0.756 22 E HN 0.230 nan 8.360 nan 0.000 0.449 23 E N 0.659 120.857 120.200 -0.002 0.000 2.077 23 E HA -0.127 4.226 4.350 0.005 0.000 0.193 23 E C 2.365 178.986 176.600 0.035 0.000 0.989 23 E CA 0.515 56.922 56.400 0.012 0.000 0.800 23 E CB -0.299 29.405 29.700 0.007 0.000 0.746 23 E HN 0.337 nan 8.360 nan 0.000 0.452 24 I N 1.142 121.741 120.570 0.047 0.000 2.127 24 I HA -0.319 3.855 4.170 0.005 0.000 0.241 24 I C 2.601 178.781 176.117 0.104 0.000 1.075 24 I CA 1.646 63.021 61.300 0.125 0.000 1.334 24 I CB -0.349 37.732 38.000 0.135 0.000 1.040 24 I HN 0.076 nan 8.210 nan 0.000 0.405 25 R N 1.802 122.317 120.500 0.026 0.000 2.152 25 R HA -0.154 4.189 4.340 0.005 0.000 0.232 25 R C 1.842 178.177 176.300 0.059 0.000 1.117 25 R CA 1.481 57.613 56.100 0.055 0.000 0.981 25 R CB -0.548 29.765 30.300 0.021 0.000 0.870 25 R HN 0.280 nan 8.270 nan 0.000 0.451 26 K N 0.332 120.756 120.400 0.040 0.000 1.984 26 K HA -0.028 4.295 4.320 0.005 0.000 0.209 26 K C 2.037 178.646 176.600 0.016 0.000 1.046 26 K CA 1.680 57.983 56.287 0.027 0.000 0.934 26 K CB -0.202 32.312 32.500 0.022 0.000 0.717 26 K HN 0.025 nan 8.250 nan 0.000 0.438 27 V N 1.338 121.266 119.914 0.024 0.000 2.295 27 V HA -0.234 3.889 4.120 0.005 0.000 0.246 27 V C 2.349 178.437 176.094 -0.011 0.000 1.049 27 V CA 1.517 63.811 62.300 -0.010 0.000 1.024 27 V CB -0.531 31.309 31.823 0.027 0.000 0.648 27 V HN 0.090 nan 8.190 nan 0.000 0.447 28 V N -0.369 119.595 119.914 0.084 0.000 2.278 28 V HA -0.342 3.781 4.120 0.005 0.000 0.251 28 V C 2.693 178.841 176.094 0.091 0.000 1.062 28 V CA 2.139 64.525 62.300 0.143 0.000 1.038 28 V CB -0.721 31.239 31.823 0.230 0.000 0.646 28 V HN 0.537 nan 8.190 nan 0.000 0.447 29 Q N -0.667 119.169 119.800 0.060 0.000 2.181 29 Q HA -0.198 4.145 4.340 0.005 0.000 0.205 29 Q C 2.579 178.573 176.000 -0.009 0.000 0.980 29 Q CA 2.064 57.891 55.803 0.039 0.000 0.862 29 Q CB -0.592 28.162 28.738 0.027 0.000 0.905 29 Q HN 0.662 nan 8.270 nan 0.000 0.429 30 S N -0.347 115.298 115.700 -0.092 0.000 2.387 30 S HA -0.076 4.397 4.470 0.005 0.000 0.226 30 S C 1.837 176.334 174.600 -0.173 0.000 1.026 30 S CA 0.390 58.457 58.200 -0.222 0.000 0.972 30 S CB 0.120 62.966 63.200 -0.590 0.000 0.814 30 S HN 0.157 nan 8.310 nan 0.000 0.477 31 L N 1.995 123.161 121.223 -0.095 0.000 2.027 31 L HA 0.068 4.411 4.340 0.005 0.000 0.206 31 L C 2.478 179.382 176.870 0.056 0.000 1.074 31 L CA 1.771 56.611 54.840 0.000 0.000 0.745 31 L CB -1.053 41.045 42.059 0.066 0.000 0.898 31 L HN 0.340 nan 8.230 nan 0.000 0.433 32 E N -0.888 119.373 120.200 0.102 0.000 2.130 32 E HA -0.333 4.020 4.350 0.005 0.000 0.196 32 E C 2.087 178.745 176.600 0.097 0.000 0.998 32 E CA 1.316 57.807 56.400 0.152 0.000 0.806 32 E CB -0.131 29.690 29.700 0.202 0.000 0.738 32 E HN 0.415 nan 8.360 nan 0.000 0.459 33 Q N 0.765 120.598 119.800 0.054 0.000 1.975 33 Q HA -0.163 4.180 4.340 0.005 0.000 0.205 33 Q C 2.135 178.153 176.000 0.030 0.000 0.990 33 Q CA 2.648 58.472 55.803 0.036 0.000 0.845 33 Q CB -0.679 28.066 28.738 0.011 0.000 0.913 33 Q HN 0.151 nan 8.270 nan 0.000 0.420 34 T N 0.767 115.338 114.554 0.027 0.000 2.759 34 T HA -0.145 4.208 4.350 0.005 0.000 0.269 34 T C 1.750 176.428 174.700 -0.037 0.000 1.042 34 T CA 1.402 63.526 62.100 0.039 0.000 1.140 34 T CB -0.756 68.152 68.868 0.067 0.000 0.864 34 T HN 0.491 nan 8.240 nan 0.000 0.455 35 A N 2.121 124.934 122.820 -0.012 0.000 1.865 35 A HA -0.192 4.131 4.320 0.005 0.000 0.217 35 A C 2.392 179.967 177.584 -0.016 0.000 1.191 35 A CA 1.704 53.731 52.037 -0.018 0.000 0.623 35 A CB -0.616 18.415 19.000 0.050 0.000 0.826 35 A HN 0.430 nan 8.150 nan 0.000 0.444 36 R N -0.336 120.180 120.500 0.026 0.000 2.105 36 R HA -0.161 4.182 4.340 0.005 0.000 0.239 36 R C 2.158 178.441 176.300 -0.029 0.000 1.135 36 R CA 1.631 57.751 56.100 0.033 0.000 0.967 36 R CB -0.391 29.943 30.300 0.055 0.000 0.861 36 R HN 0.721 nan 8.270 nan 0.000 0.442 37 E N 0.563 120.714 120.200 -0.082 0.000 2.051 37 E HA -0.183 4.170 4.350 0.005 0.000 0.192 37 E C 2.087 178.515 176.600 -0.288 0.000 0.991 37 E CA 1.202 57.495 56.400 -0.180 0.000 0.799 37 E CB -0.159 29.405 29.700 -0.226 0.000 0.748 37 E HN 0.363 nan 8.360 nan 0.000 0.449 38 I N 0.930 121.304 120.570 -0.327 0.000 2.226 38 I HA -0.245 3.928 4.170 0.005 0.000 0.245 38 I C 2.565 178.572 176.117 -0.183 0.000 1.100 38 I CA 0.509 61.603 61.300 -0.343 0.000 1.374 38 I CB -0.243 37.505 38.000 -0.421 0.000 1.057 38 I HN 0.124 nan 8.210 nan 0.000 0.413 39 L N 0.697 121.870 121.223 -0.084 0.000 2.042 39 L HA -0.201 4.143 4.340 0.005 0.000 0.210 39 L C 2.466 179.356 176.870 0.034 0.000 1.076 39 L CA 2.152 57.013 54.840 0.034 0.000 0.749 39 L CB -1.021 41.108 42.059 0.117 0.000 0.893 39 L HN 0.139 nan 8.230 nan 0.000 0.432 40 T N -0.051 114.496 114.554 -0.012 0.000 2.708 40 T HA -0.179 4.174 4.350 0.005 0.000 0.266 40 T C 1.986 176.665 174.700 -0.036 0.000 1.037 40 T CA 1.813 63.907 62.100 -0.010 0.000 1.146 40 T CB -0.350 68.501 68.868 -0.028 0.000 0.865 40 T HN 0.317 nan 8.240 nan 0.000 0.435 41 L N 0.361 121.526 121.223 -0.096 0.000 2.081 41 L HA -0.109 4.234 4.340 0.005 0.000 0.212 41 L C 2.393 179.205 176.870 -0.097 0.000 1.080 41 L CA 1.285 56.062 54.840 -0.106 0.000 0.754 41 L CB -0.577 41.387 42.059 -0.158 0.000 0.893 41 L HN 0.291 nan 8.230 nan 0.000 0.433 42 L N -1.481 119.675 121.223 -0.111 0.000 2.162 42 L HA -0.105 4.238 4.340 0.005 0.000 0.205 42 L C 2.623 179.494 176.870 0.003 0.000 1.086 42 L CA 0.425 55.160 54.840 -0.176 0.000 0.778 42 L CB -0.513 41.330 42.059 -0.360 0.000 0.928 42 L HN 0.241 nan 8.230 nan 0.000 0.446 43 Q N 0.454 120.318 119.800 0.107 0.000 2.297 43 Q HA -0.137 4.206 4.340 0.005 0.000 0.208 43 Q C 2.223 178.281 176.000 0.097 0.000 0.981 43 Q CA 1.398 57.297 55.803 0.160 0.000 0.876 43 Q CB -0.516 28.302 28.738 0.133 0.000 0.921 43 Q HN 0.588 nan 8.270 nan 0.000 0.446 44 G N 0.484 109.309 108.800 0.042 0.000 2.516 44 G HA2 -0.107 3.856 3.960 0.005 0.000 0.221 44 G HA3 -0.107 3.856 3.960 0.005 0.000 0.221 44 G C 0.980 175.900 174.900 0.034 0.000 1.107 44 G CA 0.397 45.512 45.100 0.025 0.000 0.747 44 G HN 0.170 nan 8.290 nan 0.000 0.567 54 I N 1.286 121.831 120.570 -0.043 0.000 2.333 54 I HA 0.010 4.183 4.170 0.005 0.000 0.246 54 I C -0.612 175.464 176.117 -0.069 0.000 1.106 54 I CA 0.599 61.865 61.300 -0.056 0.000 1.411 54 I CB -2.014 35.954 38.000 -0.054 0.000 1.082 54 I HN 0.313 nan 8.210 nan 0.000 0.420 55 P HA -0.165 nan 4.420 nan 0.000 0.226 55 P C 1.370 178.637 177.300 -0.055 0.000 1.146 55 P CA 1.891 64.950 63.100 -0.067 0.000 0.773 55 P CB -0.176 31.488 31.700 -0.061 0.000 0.772 56 K N 0.786 121.157 120.400 -0.048 0.000 2.167 56 K HA -0.031 4.292 4.320 0.005 0.000 0.203 56 K C 2.233 178.809 176.600 -0.040 0.000 1.052 56 K CA 0.888 57.153 56.287 -0.037 0.000 0.956 56 K CB -1.162 31.320 32.500 -0.030 0.000 0.735 56 K HN 0.180 nan 8.250 nan 0.000 0.451 57 R N -0.068 120.398 120.500 -0.057 0.000 2.096 57 R HA -0.049 4.295 4.340 0.005 0.000 0.235 57 R C 2.558 178.811 176.300 -0.078 0.000 1.127 57 R CA 1.405 57.462 56.100 -0.072 0.000 0.968 57 R CB -0.988 29.254 30.300 -0.098 0.000 0.861 57 R HN 0.505 nan 8.270 nan 0.000 0.440 58 C N 0.879 120.130 119.300 -0.082 0.000 2.413 58 C HA -0.109 4.355 4.460 0.005 0.000 0.277 58 C C 2.589 177.571 174.990 -0.013 0.000 1.228 58 C CA 0.673 59.651 59.018 -0.067 0.000 1.731 58 C CB -0.992 26.706 27.740 -0.071 0.000 2.042 58 C HN 0.437 nan 8.230 nan 0.000 0.468 59 L N 0.704 121.920 121.223 -0.013 0.000 2.012 59 L HA -0.207 4.137 4.340 0.005 0.000 0.210 59 L C 2.672 179.560 176.870 0.029 0.000 1.073 59 L CA 1.725 56.570 54.840 0.009 0.000 0.748 59 L CB -0.717 41.340 42.059 -0.003 0.000 0.891 59 L HN 0.420 nan 8.230 nan 0.000 0.431 60 K N 0.107 120.516 120.400 0.016 0.000 2.097 60 K HA -0.139 4.184 4.320 0.005 0.000 0.206 60 K C 2.229 178.869 176.600 0.066 0.000 1.049 60 K CA 1.322 57.634 56.287 0.041 0.000 0.933 60 K CB -0.292 32.218 32.500 0.016 0.000 0.717 60 K HN 0.309 nan 8.250 nan 0.000 0.442 61 A N 1.858 124.688 122.820 0.016 0.000 1.855 61 A HA -0.126 4.197 4.320 0.005 0.000 0.215 61 A C 2.100 179.764 177.584 0.134 0.000 1.191 61 A CA 1.028 53.061 52.037 -0.006 0.000 0.613 61 A CB -0.362 18.624 19.000 -0.024 0.000 0.829 61 A HN 0.113 nan 8.150 nan 0.000 0.442 62 R N -0.520 120.103 120.500 0.205 0.000 2.170 62 R HA -0.174 4.170 4.340 0.005 0.000 0.242 62 R C 2.386 178.819 176.300 0.222 0.000 1.145 62 R CA 1.763 58.035 56.100 0.286 0.000 0.984 62 R CB -0.588 29.789 30.300 0.127 0.000 0.869 62 R HN 0.769 nan 8.270 nan 0.000 0.455 63 E N 0.195 120.475 120.200 0.134 0.000 2.028 63 E HA -0.204 4.149 4.350 0.005 0.000 0.191 63 E C 1.774 178.407 176.600 0.055 0.000 0.988 63 E CA 1.652 58.098 56.400 0.077 0.000 0.799 63 E CB -0.924 28.808 29.700 0.052 0.000 0.755 63 E HN 0.544 nan 8.360 nan 0.000 0.447 64 H N -0.959 118.083 119.070 -0.045 0.000 2.422 64 H HA 0.050 4.609 4.556 0.005 0.000 0.298 64 H C 1.736 177.002 175.328 -0.104 0.000 1.098 64 H CA 1.687 57.668 56.048 -0.111 0.000 1.315 64 H CB -0.393 29.239 29.762 -0.216 0.000 1.382 64 H HN 0.467 nan 8.280 nan 0.000 0.523 65 F N 0.293 120.310 119.950 0.111 0.000 2.449 65 F HA -0.226 4.304 4.527 0.006 0.000 0.299 65 F C 2.535 178.355 175.800 0.033 0.000 1.092 65 F CA 0.920 58.960 58.000 0.067 0.000 1.446 65 F CB -0.126 38.901 39.000 0.045 0.000 1.084 65 F HN 0.250 nan 8.300 nan 0.000 0.567 66 S N -1.005 114.781 115.700 0.144 0.000 2.387 66 S HA -0.196 4.277 4.470 0.005 0.000 0.226 66 S C 2.162 176.774 174.600 0.019 0.000 1.026 66 S CA 1.331 59.566 58.200 0.059 0.000 0.972 66 S CB -1.246 61.958 63.200 0.006 0.000 0.814 66 S HN 0.474 nan 8.310 nan 0.000 0.477 67 T N 0.350 114.904 114.554 0.000 0.000 2.867 67 T HA 0.031 4.384 4.350 0.005 0.000 0.268 67 T C 1.776 176.534 174.700 0.096 0.000 1.057 67 T CA 1.041 63.144 62.100 0.004 0.000 1.136 67 T CB -0.960 67.924 68.868 0.027 0.000 0.874 67 T HN 0.225 nan 8.240 nan 0.000 0.466 68 V N 1.738 121.728 119.914 0.127 0.000 2.343 68 V HA -0.163 3.961 4.120 0.005 0.000 0.247 68 V C 2.813 178.978 176.094 0.118 0.000 1.051 68 V CA 1.894 64.293 62.300 0.166 0.000 1.036 68 V CB -0.654 31.317 31.823 0.248 0.000 0.654 68 V HN 0.505 nan 8.190 nan 0.000 0.451 69 K N 0.520 120.972 120.400 0.086 0.000 1.987 69 K HA -0.233 4.090 4.320 0.005 0.000 0.216 69 K C 2.373 178.956 176.600 -0.029 0.000 1.051 69 K CA 2.402 58.704 56.287 0.025 0.000 0.942 69 K CB -0.815 31.692 32.500 0.013 0.000 0.722 69 K HN 0.713 nan 8.250 nan 0.000 0.444 70 T N -0.526 113.992 114.554 -0.059 0.000 2.635 70 T HA -0.239 4.114 4.350 0.005 0.000 0.267 70 T C 1.893 176.512 174.700 -0.135 0.000 1.040 70 T CA 1.445 63.468 62.100 -0.128 0.000 1.156 70 T CB -0.646 68.105 68.868 -0.195 0.000 0.863 70 T HN 0.202 nan 8.240 nan 0.000 0.430 71 H N 1.107 120.141 119.070 -0.060 0.000 2.421 71 H HA 0.144 4.703 4.556 0.005 0.000 0.298 71 H C 2.344 177.602 175.328 -0.117 0.000 1.087 71 H CA 1.281 57.289 56.048 -0.067 0.000 1.330 71 H CB -0.331 29.413 29.762 -0.030 0.000 1.388 71 H HN 0.361 nan 8.280 nan 0.000 0.526 72 L N 0.247 121.460 121.223 -0.016 0.000 2.044 72 L HA -0.136 4.207 4.340 0.005 0.000 0.205 72 L C 2.697 179.377 176.870 -0.317 0.000 1.075 72 L CA 1.679 56.404 54.840 -0.193 0.000 0.747 72 L CB -0.518 41.443 42.059 -0.162 0.000 0.903 72 L HN 0.351 nan 8.230 nan 0.000 0.435 73 T N -3.905 110.513 114.554 -0.227 0.000 2.897 73 T HA -0.198 4.155 4.350 0.005 0.000 0.271 73 T C 1.994 176.556 174.700 -0.230 0.000 1.084 73 T CA 1.344 63.301 62.100 -0.238 0.000 1.123 73 T CB -0.332 68.440 68.868 -0.160 0.000 0.865 73 T HN 0.276 nan 8.240 nan 0.000 0.496 74 S N 1.208 116.802 115.700 -0.178 0.000 2.345 74 S HA -0.015 4.458 4.470 0.005 0.000 0.220 74 S C 1.927 176.421 174.600 -0.176 0.000 1.031 74 S CA 0.920 59.039 58.200 -0.135 0.000 0.996 74 S CB -0.602 62.571 63.200 -0.045 0.000 0.882 74 S HN 0.421 nan 8.310 nan 0.000 0.445 75 L N 1.702 122.805 121.223 -0.199 0.000 2.261 75 L HA 0.073 4.416 4.340 0.005 0.000 0.216 75 L C 2.087 178.677 176.870 -0.467 0.000 1.114 75 L CA 1.721 56.424 54.840 -0.228 0.000 0.777 75 L CB -0.560 41.373 42.059 -0.209 0.000 0.910 75 L HN 0.233 nan 8.230 nan 0.000 0.440 76 K N -1.304 118.756 120.400 -0.567 0.000 2.280 76 K HA -0.060 4.263 4.320 0.005 0.000 0.202 76 K C 1.116 177.343 176.600 -0.622 0.000 1.047 76 K CA 1.553 57.424 56.287 -0.692 0.000 0.942 76 K CB -0.072 32.135 32.500 -0.488 0.000 0.739 76 K HN 0.408 nan 8.250 nan 0.000 0.457 77 T N 0.304 114.604 114.554 -0.423 0.000 3.105 77 T HA 0.129 4.482 4.350 0.005 0.000 0.253 77 T C 0.744 175.295 174.700 -0.248 0.000 1.047 77 T CA -0.019 61.905 62.100 -0.293 0.000 0.944 77 T CB 0.346 69.105 68.868 -0.180 0.000 1.016 77 T HN -0.016 nan 8.240 nan 0.000 0.544 78 K N 1.659 121.875 120.400 -0.307 0.000 2.374 78 K HA 0.308 4.631 4.320 0.005 0.000 0.196 78 K C -0.160 176.422 176.600 -0.030 0.000 1.023 78 K CA 0.007 56.224 56.287 -0.117 0.000 1.103 78 K CB -0.009 32.486 32.500 -0.008 0.000 0.848 78 K HN 0.596 nan 8.250 nan 0.000 0.528 79 F N -0.976 118.923 119.950 -0.084 0.000 2.746 79 F HA 0.406 4.935 4.527 0.004 0.000 0.311 79 F C -3.190 172.636 175.800 0.044 0.000 1.135 79 F CA -2.598 55.338 58.000 -0.106 0.000 0.954 79 F CB 0.404 39.233 39.000 -0.285 0.000 1.276 79 F HN -0.261 nan 8.300 nan 0.000 0.440 80 P HA 0.229 nan 4.420 nan 0.000 0.271 80 P C 0.276 177.869 177.300 0.488 0.000 1.216 80 P CA 0.201 63.476 63.100 0.293 0.000 0.776 80 P CB 1.470 33.338 31.700 0.279 0.000 0.881 81 A N 3.265 126.273 122.820 0.314 0.000 2.070 81 A HA -0.186 4.137 4.320 0.005 0.000 0.220 81 A C 1.945 179.789 177.584 0.433 0.000 1.159 81 A CA 1.441 53.718 52.037 0.401 0.000 0.656 81 A CB -0.806 18.333 19.000 0.232 0.000 0.800 81 A HN 0.646 nan 8.150 nan 0.000 0.453 82 E N 0.071 120.483 120.200 0.353 0.000 2.028 82 E HA -0.141 4.213 4.350 0.005 0.000 0.190 82 E C 0.905 177.723 176.600 0.363 0.000 0.984 82 E CA 0.937 57.518 56.400 0.301 0.000 0.800 82 E CB -0.176 29.658 29.700 0.223 0.000 0.758 82 E HN 0.694 nan 8.360 nan 0.000 0.448 83 Q N 0.542 120.599 119.800 0.427 0.000 3.141 83 Q HA -0.018 4.326 4.340 0.005 0.000 0.304 83 Q C 0.178 176.485 176.000 0.511 0.000 1.305 83 Q CA -0.171 55.888 55.803 0.427 0.000 0.929 83 Q CB -0.047 29.015 28.738 0.539 0.000 1.701 83 Q HN 0.334 nan 8.270 nan 0.000 0.483 84 Y N -0.171 120.327 120.300 0.330 0.000 2.184 84 Y HA -0.219 4.334 4.550 0.006 0.000 0.290 84 Y C 0.789 176.714 175.900 0.043 0.000 1.129 84 Y CA 1.463 59.712 58.100 0.247 0.000 1.144 84 Y CB 0.167 38.689 38.460 0.104 0.000 0.995 84 Y HN 0.316 nan 8.280 nan 0.000 0.513 85 Y N -0.002 120.307 120.300 0.015 0.000 2.477 85 Y HA 0.090 4.643 4.550 0.004 0.000 0.303 85 Y C 2.051 177.786 175.900 -0.274 0.000 1.202 85 Y CA 0.356 58.329 58.100 -0.212 0.000 1.282 85 Y CB -0.108 38.261 38.460 -0.152 0.000 1.071 85 Y HN 0.036 nan 8.280 nan 0.000 0.510 86 R N -0.342 120.023 120.500 -0.225 0.000 2.254 86 R HA 0.111 4.454 4.340 0.005 0.000 0.195 86 R C 0.048 175.759 176.300 -0.981 0.000 0.957 86 R CA 1.172 56.898 56.100 -0.624 0.000 1.024 86 R CB -0.266 29.537 30.300 -0.829 0.000 0.952 86 R HN 0.242 nan 8.270 nan 0.000 0.484 87 F N -1.980 117.818 119.950 -0.252 0.000 2.856 87 F HA 0.258 4.788 4.527 0.004 0.000 0.338 87 F C 1.590 176.914 175.800 -0.792 0.000 1.100 87 F CA -0.473 57.370 58.000 -0.262 0.000 1.150 87 F CB -0.293 38.600 39.000 -0.178 0.000 1.101 87 F HN 0.071 nan 8.300 nan 0.000 0.548 88 H N 1.904 120.337 119.070 -1.061 0.000 2.400 88 H HA -0.146 4.413 4.556 0.005 0.000 0.295 88 H C 0.833 175.370 175.328 -1.319 0.000 1.118 88 H CA 1.780 56.791 56.048 -1.729 0.000 1.256 88 H CB 0.228 29.343 29.762 -1.079 0.000 1.365 88 H HN 0.121 nan 8.280 nan 0.000 0.502 89 E N 0.176 120.036 120.200 -0.566 0.000 2.352 89 E HA -0.047 4.306 4.350 0.005 0.000 0.197 89 E C 0.554 176.819 176.600 -0.557 0.000 1.224 89 E CA 0.196 56.337 56.400 -0.433 0.000 1.118 89 E CB -0.310 29.200 29.700 -0.318 0.000 1.198 89 E HN 0.653 nan 8.360 nan 0.000 0.454 90 H N -2.281 116.520 119.070 -0.449 0.000 3.457 90 H HA 0.040 4.599 4.556 0.005 0.000 0.255 90 H C 0.951 176.303 175.328 0.040 0.000 1.082 90 H CA 0.375 56.342 56.048 -0.136 0.000 1.189 90 H CB 0.409 30.160 29.762 -0.018 0.000 1.511 90 H HN 0.339 nan 8.280 nan 0.000 0.527 91 W N 0.121 121.466 121.300 0.076 0.000 2.534 91 W HA 0.390 5.052 4.660 0.003 0.000 0.339 91 W C 1.588 178.107 176.519 0.001 0.000 0.961 91 W CA -0.669 56.722 57.345 0.076 0.000 1.545 91 W CB -0.183 29.350 29.460 0.120 0.000 1.104 91 W HN -0.232 nan 8.180 nan 0.000 0.538 92 R N 0.812 121.207 120.500 -0.175 0.000 2.122 92 R HA -0.273 4.071 4.340 0.005 0.000 0.236 92 R C 1.957 178.349 176.300 0.152 0.000 1.129 92 R CA 2.603 58.669 56.100 -0.056 0.000 0.925 92 R CB -1.149 29.138 30.300 -0.021 0.000 0.850 92 R HN 0.252 nan 8.270 nan 0.000 0.431 93 F N 1.261 121.249 119.950 0.063 0.000 2.063 93 F HA -0.304 4.226 4.527 0.005 0.000 0.298 93 F C 2.052 177.938 175.800 0.144 0.000 1.109 93 F CA 2.237 60.292 58.000 0.092 0.000 1.212 93 F CB -0.581 38.462 39.000 0.071 0.000 0.973 93 F HN -0.074 nan 8.300 nan 0.000 0.480 94 V N 0.187 120.194 119.914 0.155 0.000 2.295 94 V HA -0.265 3.858 4.120 0.005 0.000 0.246 94 V C 2.325 178.481 176.094 0.104 0.000 1.049 94 V CA 1.649 64.003 62.300 0.090 0.000 1.024 94 V CB -1.309 30.667 31.823 0.256 0.000 0.648 94 V HN 0.462 nan 8.190 nan 0.000 0.447 95 L N 0.315 121.672 121.223 0.223 0.000 2.012 95 L HA -0.230 4.113 4.340 0.005 0.000 0.210 95 L C 2.558 179.534 176.870 0.178 0.000 1.073 95 L CA 2.031 57.019 54.840 0.247 0.000 0.748 95 L CB -0.887 41.386 42.059 0.357 0.000 0.891 95 L HN 0.349 nan 8.230 nan 0.000 0.431 96 Q N -1.282 118.588 119.800 0.118 0.000 2.124 96 Q HA -0.250 4.093 4.340 0.005 0.000 0.202 96 Q C 2.380 178.417 176.000 0.063 0.000 0.977 96 Q CA 1.605 57.460 55.803 0.086 0.000 0.850 96 Q CB -0.125 28.641 28.738 0.046 0.000 0.901 96 Q HN 0.306 nan 8.270 nan 0.000 0.429 97 R N 0.667 121.129 120.500 -0.064 0.000 2.073 97 R HA -0.088 4.255 4.340 0.005 0.000 0.234 97 R C 2.000 178.416 176.300 0.193 0.000 1.134 97 R CA 1.264 57.362 56.100 -0.003 0.000 0.952 97 R CB -0.469 29.679 30.300 -0.254 0.000 0.850 97 R HN 0.226 nan 8.270 nan 0.000 0.433 98 L N -0.558 120.764 121.223 0.164 0.000 2.042 98 L HA -0.190 4.153 4.340 0.005 0.000 0.210 98 L C 2.231 179.263 176.870 0.269 0.000 1.076 98 L CA 1.192 56.184 54.840 0.253 0.000 0.749 98 L CB -0.564 41.653 42.059 0.263 0.000 0.893 98 L HN 0.047 nan 8.230 nan 0.000 0.432 99 V N -0.143 119.913 119.914 0.237 0.000 2.392 99 V HA -0.323 3.800 4.120 0.005 0.000 0.249 99 V C 2.270 178.515 176.094 0.252 0.000 1.059 99 V CA 2.010 64.449 62.300 0.230 0.000 1.051 99 V CB -0.754 31.207 31.823 0.229 0.000 0.658 99 V HN 0.407 nan 8.190 nan 0.000 0.455 100 F N 0.959 120.982 119.950 0.121 0.000 2.075 100 F HA -0.168 4.362 4.527 0.005 0.000 0.297 100 F C 2.007 177.949 175.800 0.235 0.000 1.113 100 F CA 1.640 59.712 58.000 0.120 0.000 1.218 100 F CB -0.736 38.296 39.000 0.053 0.000 0.984 100 F HN 0.062 nan 8.300 nan 0.000 0.472 101 L N 0.545 121.624 121.223 -0.240 0.000 1.989 101 L HA -0.224 4.119 4.340 0.005 0.000 0.211 101 L C 2.922 179.877 176.870 0.140 0.000 1.071 101 L CA 1.523 56.258 54.840 -0.177 0.000 0.749 101 L CB -1.612 40.501 42.059 0.091 0.000 0.890 101 L HN 0.295 nan 8.230 nan 0.000 0.431 102 A N 0.212 123.143 122.820 0.186 0.000 1.892 102 A HA -0.274 4.049 4.320 0.005 0.000 0.218 102 A C 2.515 180.125 177.584 0.044 0.000 1.188 102 A CA 2.299 54.284 52.037 -0.086 0.000 0.631 102 A CB -0.928 17.920 19.000 -0.254 0.000 0.822 102 A HN 0.453 nan 8.150 nan 0.000 0.447 103 A N -1.647 121.258 122.820 0.141 0.000 1.969 103 A HA 0.008 4.331 4.320 0.005 0.000 0.218 103 A C 2.010 179.780 177.584 0.310 0.000 1.169 103 A CA 1.583 53.756 52.037 0.226 0.000 0.635 103 A CB -0.625 18.537 19.000 0.271 0.000 0.810 103 A HN 0.610 nan 8.150 nan 0.000 0.445 104 F N 0.944 120.916 119.950 0.036 0.000 2.102 104 F HA -0.116 4.414 4.527 0.005 0.000 0.298 104 F C 2.312 178.150 175.800 0.064 0.000 1.105 104 F CA 1.532 59.550 58.000 0.030 0.000 1.239 104 F CB -0.824 38.015 39.000 -0.267 0.000 0.991 104 F HN 0.055 nan 8.300 nan 0.000 0.474 105 V N -0.098 119.846 119.914 0.050 0.000 2.295 105 V HA -0.300 3.823 4.120 0.005 0.000 0.246 105 V C 2.555 178.640 176.094 -0.014 0.000 1.049 105 V CA 1.750 64.010 62.300 -0.068 0.000 1.024 105 V CB -0.976 30.850 31.823 0.005 0.000 0.648 105 V HN 0.210 nan 8.190 nan 0.000 0.447 106 V N -0.965 118.972 119.914 0.039 0.000 2.490 106 V HA -0.289 3.835 4.120 0.005 0.000 0.250 106 V C 2.170 178.268 176.094 0.007 0.000 1.061 106 V CA 2.339 64.652 62.300 0.022 0.000 1.064 106 V CB -0.867 30.989 31.823 0.055 0.000 0.670 106 V HN 0.663 nan 8.190 nan 0.000 0.461 107 Y N 0.388 120.699 120.300 0.020 0.000 2.184 107 Y HA -0.120 4.432 4.550 0.005 0.000 0.290 107 Y C 2.206 178.079 175.900 -0.045 0.000 1.129 107 Y CA 1.428 59.498 58.100 -0.049 0.000 1.144 107 Y CB -0.213 38.242 38.460 -0.008 0.000 0.995 107 Y HN 0.120 nan 8.280 nan 0.000 0.513 108 L N 0.452 121.639 121.223 -0.060 0.000 2.127 108 L HA -0.208 4.135 4.340 0.005 0.000 0.211 108 L C 2.365 179.108 176.870 -0.212 0.000 1.089 108 L CA 2.105 56.866 54.840 -0.132 0.000 0.757 108 L CB -0.457 41.535 42.059 -0.111 0.000 0.899 108 L HN 0.485 nan 8.230 nan 0.000 0.434 109 E N -1.472 118.616 120.200 -0.187 0.000 2.290 109 E HA -0.078 4.275 4.350 0.005 0.000 0.197 109 E C 1.702 178.194 176.600 -0.180 0.000 0.948 109 E CA 1.133 57.438 56.400 -0.159 0.000 0.895 109 E CB -0.027 29.609 29.700 -0.107 0.000 0.865 109 E HN 0.397 nan 8.360 nan 0.000 0.486 110 T N -2.162 112.267 114.554 -0.208 0.000 2.971 110 T HA 0.163 4.516 4.350 0.005 0.000 0.252 110 T C 0.616 175.148 174.700 -0.280 0.000 1.022 110 T CA 0.251 62.239 62.100 -0.186 0.000 0.980 110 T CB 0.015 68.819 68.868 -0.108 0.000 1.044 110 T HN 0.217 nan 8.240 nan 0.000 0.501 111 E N 1.509 121.383 120.200 -0.543 0.000 2.586 111 E HA -0.181 4.172 4.350 0.005 0.000 0.259 111 E C -0.229 176.121 176.600 -0.417 0.000 1.107 111 E CA 0.781 56.666 56.400 -0.857 0.000 0.754 111 E CB -1.640 27.731 29.700 -0.548 0.000 1.335 111 E HN 0.901 nan 8.360 nan 0.000 0.411 112 T N -2.881 111.534 114.554 -0.231 0.000 2.887 112 T HA 0.636 4.989 4.350 0.005 0.000 0.292 112 T C -0.491 174.302 174.700 0.156 0.000 1.087 112 T CA -1.129 60.979 62.100 0.014 0.000 1.009 112 T CB 1.776 70.671 68.868 0.045 0.000 1.203 112 T HN 0.118 nan 8.240 nan 0.000 0.518 113 L N 2.677 124.122 121.223 0.370 0.000 2.264 113 L HA 0.589 4.932 4.340 0.005 0.000 0.289 113 L C -0.163 176.884 176.870 0.296 0.000 1.044 113 L CA -0.522 54.597 54.840 0.464 0.000 0.807 113 L CB 0.550 42.949 42.059 0.567 0.000 1.192 113 L HN 0.678 nan 8.230 nan 0.000 0.425 114 V N 3.275 123.352 119.914 0.272 0.000 2.928 114 V HA 0.120 4.244 4.120 0.005 0.000 0.307 114 V C 1.066 177.299 176.094 0.232 0.000 1.105 114 V CA 0.285 62.708 62.300 0.205 0.000 1.223 114 V CB 0.099 32.044 31.823 0.203 0.000 0.930 114 V HN 0.962 nan 8.190 nan 0.000 0.499 115 T N 1.571 116.189 114.554 0.106 0.000 2.899 115 T HA 0.336 4.690 4.350 0.005 0.000 0.284 115 T C 0.957 175.560 174.700 -0.162 0.000 1.004 115 T CA -0.428 61.673 62.100 0.001 0.000 1.043 115 T CB 1.194 70.043 68.868 -0.033 0.000 1.013 115 T HN 0.654 nan 8.240 nan 0.000 0.518 116 R N 0.709 120.862 120.500 -0.578 0.000 2.105 116 R HA -0.125 4.218 4.340 0.005 0.000 0.239 116 R C 2.131 178.253 176.300 -0.298 0.000 1.135 116 R CA 1.805 57.395 56.100 -0.850 0.000 0.967 116 R CB -0.196 29.457 30.300 -1.079 0.000 0.861 116 R HN 0.845 nan 8.270 nan 0.000 0.442 117 E N 0.200 120.280 120.200 -0.200 0.000 2.152 117 E HA -0.133 4.220 4.350 0.005 0.000 0.192 117 E C 1.793 178.352 176.600 -0.069 0.000 0.983 117 E CA 1.163 57.500 56.400 -0.106 0.000 0.818 117 E CB -0.361 29.289 29.700 -0.084 0.000 0.758 117 E HN 0.460 nan 8.360 nan 0.000 0.467 118 A N 1.739 124.524 122.820 -0.059 0.000 1.929 118 A HA -0.032 4.291 4.320 0.005 0.000 0.216 118 A C 2.588 180.148 177.584 -0.041 0.000 1.176 118 A CA 1.126 53.139 52.037 -0.040 0.000 0.628 118 A CB -0.646 18.341 19.000 -0.022 0.000 0.816 118 A HN 0.128 nan 8.150 nan 0.000 0.444 119 V N 0.922 120.824 119.914 -0.019 0.000 2.490 119 V HA -0.240 3.884 4.120 0.005 0.000 0.250 119 V C 3.000 179.089 176.094 -0.007 0.000 1.061 119 V CA 2.397 64.696 62.300 -0.002 0.000 1.064 119 V CB -1.368 30.522 31.823 0.111 0.000 0.670 119 V HN 0.860 nan 8.190 nan 0.000 0.461 120 T N -1.892 112.660 114.554 -0.004 0.000 2.821 120 T HA -0.210 4.143 4.350 0.005 0.000 0.267 120 T C 1.655 176.350 174.700 -0.008 0.000 1.046 120 T CA 1.630 63.736 62.100 0.010 0.000 1.139 120 T CB -0.326 68.538 68.868 -0.007 0.000 0.871 120 T HN 0.558 nan 8.240 nan 0.000 0.454 121 E N 0.943 121.124 120.200 -0.031 0.000 2.047 121 E HA 0.022 4.375 4.350 0.005 0.000 0.191 121 E C 2.215 178.787 176.600 -0.047 0.000 0.987 121 E CA 1.208 57.586 56.400 -0.037 0.000 0.799 121 E CB -0.317 29.358 29.700 -0.041 0.000 0.752 121 E HN 0.530 nan 8.360 nan 0.000 0.449 122 I N 0.895 121.414 120.570 -0.085 0.000 2.361 122 I HA -0.254 3.920 4.170 0.005 0.000 0.251 122 I C 1.925 177.980 176.117 -0.104 0.000 1.133 122 I CA 1.024 62.232 61.300 -0.154 0.000 1.413 122 I CB -0.110 37.695 38.000 -0.326 0.000 1.073 122 I HN 0.136 nan 8.210 nan 0.000 0.424 123 L N 0.344 121.545 121.223 -0.037 0.000 2.591 123 L HA 0.184 4.528 4.340 0.005 0.000 0.228 123 L C 1.568 178.474 176.870 0.061 0.000 1.133 123 L CA 0.427 55.309 54.840 0.070 0.000 0.880 123 L CB -0.345 41.783 42.059 0.115 0.000 1.033 123 L HN 0.475 nan 8.230 nan 0.000 0.450 124 G N 0.748 109.560 108.800 0.021 0.000 2.166 124 G HA2 -0.266 3.697 3.960 0.005 0.000 0.260 124 G HA3 -0.266 3.697 3.960 0.005 0.000 0.260 124 G C 0.242 175.141 174.900 -0.001 0.000 0.986 124 G CA -0.115 44.986 45.100 0.001 0.000 0.683 124 G HN 0.194 nan 8.290 nan 0.000 0.527 125 I N 2.064 122.655 120.570 0.036 0.000 2.315 125 I HA 0.252 4.425 4.170 0.005 0.000 0.291 125 I C 0.866 176.994 176.117 0.019 0.000 1.006 125 I CA -1.468 59.877 61.300 0.074 0.000 1.265 125 I CB 0.811 38.944 38.000 0.222 0.000 1.387 125 I HN 0.322 nan 8.210 nan 0.000 0.475 126 E N 8.734 128.919 120.200 -0.024 0.000 2.459 126 E HA 0.069 4.422 4.350 0.005 0.000 0.264 126 E C -2.482 174.041 176.600 -0.128 0.000 1.055 126 E CA -1.122 55.229 56.400 -0.082 0.000 0.957 126 E CB -0.331 29.302 29.700 -0.112 0.000 0.952 126 E HN 0.338 nan 8.360 nan 0.000 0.448 127 P HA 0.054 nan 4.420 nan 0.000 0.306 127 P C -0.038 177.162 177.300 -0.167 0.000 1.301 127 P CA -0.179 62.859 63.100 -0.104 0.000 0.744 127 P CB 0.482 32.144 31.700 -0.063 0.000 1.400 128 D N -1.264 119.117 120.400 -0.032 0.000 2.234 128 D HA -0.048 4.595 4.640 0.005 0.000 0.205 128 D C 2.316 178.673 176.300 0.094 0.000 0.962 128 D CA 1.293 55.372 54.000 0.131 0.000 0.855 128 D CB -0.684 40.211 40.800 0.158 0.000 0.951 128 D HN 0.313 nan 8.370 nan 0.000 0.500 129 R N 1.231 121.741 120.500 0.016 0.000 2.061 129 R HA 0.124 4.467 4.340 0.005 0.000 0.230 129 R C 1.528 177.830 176.300 0.003 0.000 1.140 129 R CA 1.717 57.828 56.100 0.019 0.000 0.940 129 R CB -1.826 28.474 30.300 -0.001 0.000 0.839 129 R HN 0.386 nan 8.270 nan 0.000 0.429 130 E N 2.295 122.462 120.200 -0.055 0.000 2.290 130 E HA 0.465 4.818 4.350 0.005 0.000 0.277 130 E C -0.369 176.146 176.600 -0.142 0.000 1.035 130 E CA -0.603 55.755 56.400 -0.070 0.000 0.873 130 E CB 0.494 30.148 29.700 -0.076 0.000 1.029 130 E HN 0.537 nan 8.360 nan 0.000 0.419 131 K N 0.419 120.794 120.400 -0.042 0.000 2.168 131 K HA 0.679 5.002 4.320 0.005 0.000 0.258 131 K C 1.245 177.834 176.600 -0.018 0.000 1.010 131 K CA 1.076 57.371 56.287 0.014 0.000 0.929 131 K CB 1.455 34.030 32.500 0.125 0.000 0.998 131 K HN 0.856 nan 8.250 nan 0.000 0.479 132 G N 0.262 109.098 108.800 0.060 0.000 3.288 132 G HA2 -0.098 3.865 3.960 0.005 0.000 0.195 132 G HA3 -0.098 3.865 3.960 0.005 0.000 0.195 132 G C -0.750 174.277 174.900 0.212 0.000 1.093 132 G CA -0.377 44.772 45.100 0.081 0.000 0.852 132 G HN 0.433 nan 8.290 nan 0.000 0.453 133 F N 2.272 122.109 119.950 -0.188 0.000 2.922 133 F HA 0.549 5.079 4.527 0.005 0.000 0.341 133 F C -0.895 174.716 175.800 -0.316 0.000 1.140 133 F CA -0.991 56.880 58.000 -0.215 0.000 1.203 133 F CB 0.534 39.461 39.000 -0.121 0.000 1.491 133 F HN 0.212 nan 8.300 nan 0.000 0.670 134 H N 3.962 122.632 119.070 -0.667 0.000 2.525 134 H HA 0.703 5.261 4.556 0.004 0.000 0.340 134 H C -1.103 174.083 175.328 -0.236 0.000 1.168 134 H CA -1.033 54.810 56.048 -0.340 0.000 1.247 134 H CB 1.737 31.353 29.762 -0.242 0.000 1.568 134 H HN 0.506 nan 8.280 nan 0.000 0.536 135 L N 2.033 123.314 121.223 0.096 0.000 2.277 135 L HA 0.256 4.600 4.340 0.005 0.000 0.284 135 L C -0.475 176.529 176.870 0.223 0.000 1.028 135 L CA -0.633 54.309 54.840 0.170 0.000 0.835 135 L CB 0.240 42.386 42.059 0.146 0.000 1.215 135 L HN 0.626 nan 8.230 nan 0.000 0.425 136 D N 3.045 123.635 120.400 0.316 0.000 2.455 136 D HA 0.010 4.654 4.640 0.005 0.000 0.241 136 D C 1.222 177.676 176.300 0.258 0.000 1.138 136 D CA 0.040 54.226 54.000 0.310 0.000 0.877 136 D CB 1.374 42.413 40.800 0.397 0.000 1.187 136 D HN 0.393 nan 8.370 nan 0.000 0.451 137 V N 3.330 123.361 119.914 0.196 0.000 2.324 137 V HA -0.284 3.839 4.120 0.005 0.000 0.250 137 V C 2.129 178.350 176.094 0.212 0.000 1.060 137 V CA 2.116 64.531 62.300 0.192 0.000 1.042 137 V CB -0.756 31.135 31.823 0.114 0.000 0.650 137 V HN 0.620 nan 8.190 nan 0.000 0.450 138 E N 0.219 120.519 120.200 0.167 0.000 2.070 138 E HA -0.216 4.137 4.350 0.005 0.000 0.197 138 E C 2.027 178.734 176.600 0.177 0.000 1.004 138 E CA 1.706 58.193 56.400 0.147 0.000 0.805 138 E CB -0.376 29.390 29.700 0.110 0.000 0.744 138 E HN 0.629 nan 8.360 nan 0.000 0.451 139 D N -0.670 119.869 120.400 0.231 0.000 2.097 139 D HA -0.186 4.457 4.640 0.005 0.000 0.195 139 D C 1.893 178.326 176.300 0.221 0.000 0.989 139 D CA 1.019 55.163 54.000 0.240 0.000 0.827 139 D CB -0.481 40.508 40.800 0.314 0.000 0.966 139 D HN 0.211 nan 8.370 nan 0.000 0.456 140 Y N 1.622 122.012 120.300 0.150 0.000 2.081 140 Y HA -0.251 4.303 4.550 0.006 0.000 0.280 140 Y C 2.194 178.171 175.900 0.129 0.000 1.163 140 Y CA 1.197 59.374 58.100 0.128 0.000 1.135 140 Y CB -0.642 37.875 38.460 0.096 0.000 0.970 140 Y HN -0.129 nan 8.280 nan 0.000 0.498 141 L N 0.029 121.217 121.223 -0.057 0.000 2.079 141 L HA -0.231 4.112 4.340 0.005 0.000 0.210 141 L C 2.539 179.445 176.870 0.060 0.000 1.081 141 L CA 2.141 56.946 54.840 -0.059 0.000 0.752 141 L CB -1.223 40.895 42.059 0.099 0.000 0.896 141 L HN 0.267 nan 8.230 nan 0.000 0.433 142 S N -0.859 114.879 115.700 0.062 0.000 2.383 142 S HA -0.102 4.372 4.470 0.005 0.000 0.227 142 S C 1.990 176.595 174.600 0.009 0.000 1.026 142 S CA 0.989 59.218 58.200 0.048 0.000 0.981 142 S CB -0.697 62.544 63.200 0.069 0.000 0.818 142 S HN 0.605 nan 8.310 nan 0.000 0.472 143 G N 1.399 110.203 108.800 0.006 0.000 2.408 143 G HA2 -0.116 3.847 3.960 0.005 0.000 0.217 143 G HA3 -0.116 3.847 3.960 0.005 0.000 0.217 143 G C 1.425 176.343 174.900 0.030 0.000 1.150 143 G CA 0.812 45.941 45.100 0.049 0.000 0.776 143 G HN 0.425 nan 8.290 nan 0.000 0.542 144 V N 0.985 120.849 119.914 -0.085 0.000 2.343 144 V HA -0.127 3.996 4.120 0.005 0.000 0.247 144 V C 2.892 179.003 176.094 0.029 0.000 1.051 144 V CA 1.327 63.608 62.300 -0.032 0.000 1.036 144 V CB -0.463 31.280 31.823 -0.135 0.000 0.654 144 V HN 0.325 nan 8.190 nan 0.000 0.451 145 L N -0.562 120.668 121.223 0.012 0.000 2.017 145 L HA -0.181 4.163 4.340 0.005 0.000 0.208 145 L C 2.354 179.138 176.870 -0.144 0.000 1.073 145 L CA 1.756 56.536 54.840 -0.100 0.000 0.745 145 L CB -0.467 41.497 42.059 -0.158 0.000 0.894 145 L HN 0.275 nan 8.230 nan 0.000 0.432 146 I N -0.578 119.888 120.570 -0.174 0.000 2.454 146 I HA -0.280 3.893 4.170 0.005 0.000 0.254 146 I C 2.417 178.243 176.117 -0.486 0.000 1.156 146 I CA 0.714 61.792 61.300 -0.370 0.000 1.433 146 I CB -0.169 37.543 38.000 -0.480 0.000 1.082 146 I HN 0.259 nan 8.210 nan 0.000 0.432 147 L N 1.339 122.471 121.223 -0.151 0.000 2.056 147 L HA -0.066 4.277 4.340 0.005 0.000 0.207 147 L C 2.589 179.430 176.870 -0.047 0.000 1.078 147 L CA 2.002 56.882 54.840 0.067 0.000 0.749 147 L CB -0.685 41.528 42.059 0.257 0.000 0.901 147 L HN 0.150 nan 8.230 nan 0.000 0.433 148 A N -1.565 121.220 122.820 -0.059 0.000 1.933 148 A HA -0.206 4.117 4.320 0.005 0.000 0.218 148 A C 2.498 180.020 177.584 -0.103 0.000 1.175 148 A CA 1.829 53.824 52.037 -0.071 0.000 0.628 148 A CB -1.059 17.888 19.000 -0.090 0.000 0.814 148 A HN 0.526 nan 8.150 nan 0.000 0.444 149 S N -0.720 114.886 115.700 -0.156 0.000 2.348 149 S HA -0.211 4.262 4.470 0.005 0.000 0.221 149 S C 2.096 176.602 174.600 -0.158 0.000 1.033 149 S CA 1.899 60.004 58.200 -0.159 0.000 1.010 149 S CB -0.301 62.772 63.200 -0.212 0.000 0.891 149 S HN 0.653 nan 8.310 nan 0.000 0.442 150 E N 1.131 121.191 120.200 -0.234 0.000 2.051 150 E HA -0.065 4.289 4.350 0.005 0.000 0.192 150 E C 2.022 178.535 176.600 -0.146 0.000 0.991 150 E CA 1.342 57.618 56.400 -0.206 0.000 0.799 150 E CB -0.557 28.984 29.700 -0.264 0.000 0.748 150 E HN 0.556 nan 8.360 nan 0.000 0.449 151 L N 0.661 121.801 121.223 -0.139 0.000 2.081 151 L HA -0.237 4.106 4.340 0.005 0.000 0.212 151 L C 2.580 179.444 176.870 -0.010 0.000 1.080 151 L CA 1.601 56.396 54.840 -0.075 0.000 0.754 151 L CB -0.779 41.218 42.059 -0.103 0.000 0.893 151 L HN 0.265 nan 8.230 nan 0.000 0.433 152 S N -0.251 115.438 115.700 -0.018 0.000 2.382 152 S HA -0.255 4.218 4.470 0.005 0.000 0.228 152 S C 2.070 176.682 174.600 0.021 0.000 1.027 152 S CA 1.081 59.287 58.200 0.010 0.000 0.991 152 S CB -0.428 62.771 63.200 -0.001 0.000 0.823 152 S HN 0.427 nan 8.310 nan 0.000 0.469 153 R N 0.319 120.822 120.500 0.005 0.000 2.115 153 R HA 0.051 4.395 4.340 0.005 0.000 0.226 153 R C 2.292 178.622 176.300 0.050 0.000 1.100 153 R CA 0.990 57.103 56.100 0.022 0.000 0.980 153 R CB -0.417 29.889 30.300 0.009 0.000 0.875 153 R HN 0.438 nan 8.270 nan 0.000 0.445 154 L N 1.145 122.404 121.223 0.060 0.000 1.994 154 L HA -0.188 4.155 4.340 0.005 0.000 0.208 154 L C 2.386 179.320 176.870 0.107 0.000 1.071 154 L CA 2.455 57.359 54.840 0.107 0.000 0.745 154 L CB -0.830 41.318 42.059 0.149 0.000 0.892 154 L HN 0.341 nan 8.230 nan 0.000 0.431 155 S N -1.522 114.240 115.700 0.104 0.000 2.380 155 S HA -0.230 4.243 4.470 0.005 0.000 0.229 155 S C 1.949 176.605 174.600 0.094 0.000 1.043 155 S CA 1.723 59.989 58.200 0.110 0.000 1.038 155 S CB -1.449 61.814 63.200 0.105 0.000 0.872 155 S HN 0.279 nan 8.310 nan 0.000 0.456 156 V N 3.320 123.280 119.914 0.077 0.000 2.237 156 V HA -0.238 3.885 4.120 0.005 0.000 0.245 156 V C 2.499 178.635 176.094 0.069 0.000 1.046 156 V CA 2.394 64.734 62.300 0.067 0.000 1.007 156 V CB -1.322 30.533 31.823 0.053 0.000 0.638 156 V HN 0.604 nan 8.190 nan 0.000 0.445 157 N N -0.167 118.574 118.700 0.068 0.000 2.223 157 N HA -0.141 4.602 4.740 0.005 0.000 0.185 157 N C 1.977 177.525 175.510 0.063 0.000 1.016 157 N CA 1.217 54.305 53.050 0.063 0.000 0.863 157 N CB -0.153 38.374 38.487 0.067 0.000 0.983 157 N HN 0.340 nan 8.380 nan 0.000 0.429 158 S N 0.285 116.031 115.700 0.077 0.000 2.368 158 S HA -0.085 4.388 4.470 0.005 0.000 0.225 158 S C 2.172 176.811 174.600 0.066 0.000 1.030 158 S CA 0.740 58.982 58.200 0.069 0.000 0.999 158 S CB -0.150 63.109 63.200 0.098 0.000 0.844 158 S HN 0.118 nan 8.310 nan 0.000 0.459 159 V N 1.947 121.928 119.914 0.111 0.000 2.295 159 V HA -0.152 3.971 4.120 0.005 0.000 0.246 159 V C 2.810 178.990 176.094 0.143 0.000 1.049 159 V CA 2.031 64.442 62.300 0.187 0.000 1.024 159 V CB -1.414 30.494 31.823 0.140 0.000 0.648 159 V HN 0.761 nan 8.190 nan 0.000 0.447 160 T N -1.528 113.075 114.554 0.082 0.000 3.113 160 T HA 0.094 4.447 4.350 0.005 0.000 0.263 160 T C 1.407 176.117 174.700 0.016 0.000 1.143 160 T CA 1.139 63.272 62.100 0.054 0.000 1.090 160 T CB -0.045 68.850 68.868 0.046 0.000 0.922 160 T HN 0.439 nan 8.240 nan 0.000 0.521 161 A N -0.292 122.523 122.820 -0.007 0.000 2.303 161 A HA 0.697 5.020 4.320 0.005 0.000 0.217 161 A C 1.982 179.491 177.584 -0.124 0.000 1.205 161 A CA 0.622 52.633 52.037 -0.043 0.000 0.875 161 A CB -0.446 18.542 19.000 -0.021 0.000 0.910 161 A HN 1.158 nan 8.150 nan 0.000 0.501 162 G N -0.450 108.212 108.800 -0.229 0.000 2.376 162 G HA2 -0.219 3.744 3.960 0.005 0.000 0.208 162 G HA3 -0.219 3.744 3.960 0.005 0.000 0.208 162 G C 0.076 174.526 174.900 -0.749 0.000 1.032 162 G CA 0.149 44.943 45.100 -0.510 0.000 0.641 162 G HN 0.474 nan 8.290 nan 0.000 0.503 163 D N 0.723 120.916 120.400 -0.346 0.000 2.389 163 D HA 0.224 4.867 4.640 0.005 0.000 0.263 163 D C 0.384 176.637 176.300 -0.078 0.000 1.255 163 D CA 0.184 54.060 54.000 -0.207 0.000 0.914 163 D CB -0.186 40.578 40.800 -0.059 0.000 1.116 163 D HN 0.547 nan 8.370 nan 0.000 0.502 164 Y N 1.878 122.135 120.300 -0.071 0.000 2.607 164 Y HA 0.069 4.622 4.550 0.005 0.000 0.266 164 Y C 1.886 177.803 175.900 0.029 0.000 1.178 164 Y CA -0.591 57.456 58.100 -0.089 0.000 1.226 164 Y CB 0.860 39.172 38.460 -0.248 0.000 1.144 164 Y HN 0.295 nan 8.280 nan 0.000 0.528 165 S N -0.428 115.398 115.700 0.210 0.000 2.613 165 S HA 0.078 4.551 4.470 0.005 0.000 0.235 165 S C 1.903 176.714 174.600 0.352 0.000 1.073 165 S CA -0.122 58.230 58.200 0.254 0.000 0.899 165 S CB 0.241 63.576 63.200 0.226 0.000 0.818 165 S HN 0.341 nan 8.310 nan 0.000 0.484 166 R N 1.515 122.158 120.500 0.238 0.000 2.083 166 R HA -0.038 4.305 4.340 0.005 0.000 0.237 166 R C -0.912 175.559 176.300 0.284 0.000 1.137 166 R CA 1.801 58.050 56.100 0.249 0.000 0.951 166 R CB -1.820 28.576 30.300 0.160 0.000 0.851 166 R HN 0.371 nan 8.270 nan 0.000 0.434 167 P HA -0.156 nan 4.420 nan 0.000 0.217 167 P C 1.070 178.466 177.300 0.159 0.000 1.148 167 P CA 1.246 64.449 63.100 0.173 0.000 0.834 167 P CB 0.020 31.804 31.700 0.141 0.000 0.783 168 L N -2.507 118.804 121.223 0.147 0.000 2.131 168 L HA -0.122 4.221 4.340 0.005 0.000 0.206 168 L C 2.294 179.166 176.870 0.004 0.000 1.087 168 L CA 1.815 56.682 54.840 0.044 0.000 0.767 168 L CB -1.478 40.560 42.059 -0.035 0.000 0.917 168 L HN 0.073 nan 8.230 nan 0.000 0.441 169 H N -0.955 118.204 119.070 0.149 0.000 2.326 169 H HA -0.036 4.523 4.556 0.005 0.000 0.301 169 H C 2.257 177.737 175.328 0.254 0.000 1.081 169 H CA 1.589 57.747 56.048 0.182 0.000 1.334 169 H CB -0.196 29.662 29.762 0.159 0.000 1.385 169 H HN 0.150 nan 8.280 nan 0.000 0.504 170 I N -0.420 120.369 120.570 0.366 0.000 2.208 170 I HA -0.329 3.844 4.170 0.005 0.000 0.245 170 I C 2.585 178.844 176.117 0.236 0.000 1.097 170 I CA 1.441 62.918 61.300 0.294 0.000 1.363 170 I CB -0.383 37.742 38.000 0.208 0.000 1.051 170 I HN 0.248 nan 8.210 nan 0.000 0.413 171 S N 0.280 116.085 115.700 0.175 0.000 2.353 171 S HA -0.222 4.252 4.470 0.005 0.000 0.222 171 S C 2.105 176.783 174.600 0.129 0.000 1.035 171 S CA 2.426 60.700 58.200 0.124 0.000 1.025 171 S CB -0.388 62.868 63.200 0.094 0.000 0.902 171 S HN 0.429 nan 8.310 nan 0.000 0.440 172 T N 1.384 116.025 114.554 0.145 0.000 2.720 172 T HA -0.077 4.276 4.350 0.005 0.000 0.268 172 T C 1.346 176.171 174.700 0.208 0.000 1.037 172 T CA 1.529 63.716 62.100 0.145 0.000 1.144 172 T CB -0.521 68.425 68.868 0.130 0.000 0.864 172 T HN 0.501 nan 8.240 nan 0.000 0.444 173 F N 1.594 121.611 119.950 0.111 0.000 2.075 173 F HA 0.020 4.550 4.527 0.005 0.000 0.297 173 F C 2.005 177.842 175.800 0.061 0.000 1.113 173 F CA 0.806 58.872 58.000 0.110 0.000 1.218 173 F CB -0.529 38.554 39.000 0.138 0.000 0.984 173 F HN 0.082 nan 8.300 nan 0.000 0.472 174 I N 0.325 120.905 120.570 0.018 0.000 2.335 174 I HA -0.340 3.833 4.170 0.005 0.000 0.251 174 I C 2.133 178.203 176.117 -0.078 0.000 1.129 174 I CA 1.239 62.478 61.300 -0.102 0.000 1.402 174 I CB -0.603 37.394 38.000 -0.005 0.000 1.069 174 I HN 0.255 nan 8.210 nan 0.000 0.424 175 N N 0.630 119.321 118.700 -0.014 0.000 2.216 175 N HA -0.147 4.596 4.740 0.005 0.000 0.183 175 N C 1.683 177.187 175.510 -0.009 0.000 1.017 175 N CA 1.110 54.162 53.050 0.002 0.000 0.861 175 N CB -0.003 38.501 38.487 0.029 0.000 0.986 175 N HN 0.472 nan 8.380 nan 0.000 0.428 176 E N 0.919 121.100 120.200 -0.033 0.000 2.077 176 E HA -0.105 4.248 4.350 0.005 0.000 0.193 176 E C 2.150 178.702 176.600 -0.080 0.000 0.989 176 E CA 0.589 56.966 56.400 -0.038 0.000 0.800 176 E CB -0.070 29.620 29.700 -0.016 0.000 0.746 176 E HN 0.299 nan 8.360 nan 0.000 0.452 177 L N 1.134 122.250 121.223 -0.179 0.000 2.012 177 L HA -0.233 4.110 4.340 0.005 0.000 0.210 177 L C 2.491 179.439 176.870 0.129 0.000 1.073 177 L CA 1.310 56.095 54.840 -0.093 0.000 0.748 177 L CB -0.476 41.482 42.059 -0.168 0.000 0.891 177 L HN 0.156 nan 8.230 nan 0.000 0.431 178 D N -0.429 120.028 120.400 0.095 0.000 2.092 178 D HA -0.230 4.414 4.640 0.005 0.000 0.193 178 D C 2.345 178.740 176.300 0.158 0.000 0.994 178 D CA 1.754 55.856 54.000 0.169 0.000 0.828 178 D CB -0.011 40.837 40.800 0.079 0.000 0.963 178 D HN 0.115 nan 8.370 nan 0.000 0.450 179 S N -1.251 114.494 115.700 0.074 0.000 2.400 179 S HA -0.087 4.386 4.470 0.005 0.000 0.232 179 S C 2.014 176.630 174.600 0.026 0.000 1.025 179 S CA 1.815 60.045 58.200 0.049 0.000 0.993 179 S CB -0.625 62.590 63.200 0.025 0.000 0.808 179 S HN 0.430 nan 8.310 nan 0.000 0.478 180 G N -0.671 108.127 108.800 -0.003 0.000 2.408 180 G HA2 0.001 3.964 3.960 0.005 0.000 0.215 180 G HA3 0.001 3.964 3.960 0.005 0.000 0.215 180 G C 1.147 175.949 174.900 -0.162 0.000 1.156 180 G CA 0.252 45.297 45.100 -0.091 0.000 0.793 180 G HN 0.555 nan 8.290 nan 0.000 0.535 181 F N 0.581 120.423 119.950 -0.179 0.000 2.234 181 F HA 0.124 4.655 4.527 0.006 0.000 0.299 181 F C 2.736 178.325 175.800 -0.351 0.000 1.087 181 F CA 1.077 58.846 58.000 -0.386 0.000 1.340 181 F CB 0.043 38.624 39.000 -0.697 0.000 1.031 181 F HN -0.003 nan 8.300 nan 0.000 0.500 182 R N 0.343 120.881 120.500 0.063 0.000 2.091 182 R HA -0.217 4.126 4.340 0.005 0.000 0.238 182 R C 2.179 178.496 176.300 0.028 0.000 1.136 182 R CA 1.442 57.609 56.100 0.111 0.000 0.959 182 R CB -0.583 29.794 30.300 0.127 0.000 0.856 182 R HN 0.298 nan 8.270 nan 0.000 0.437 183 L N 1.079 122.293 121.223 -0.015 0.000 2.191 183 L HA -0.000 4.343 4.340 0.005 0.000 0.212 183 L C 0.141 176.981 176.870 -0.049 0.000 1.103 183 L CA 1.372 56.193 54.840 -0.031 0.000 0.769 183 L CB -0.122 41.909 42.059 -0.047 0.000 0.908 183 L HN 0.077 nan 8.230 nan 0.000 0.438 184 L N 1.012 122.184 121.223 -0.084 0.000 2.319 184 L HA 0.141 4.485 4.340 0.005 0.000 0.280 184 L C 0.584 177.431 176.870 -0.038 0.000 1.099 184 L CA -0.176 54.614 54.840 -0.084 0.000 0.828 184 L CB 0.154 42.127 42.059 -0.144 0.000 1.150 184 L HN 0.056 nan 8.230 nan 0.000 0.442 185 N N 4.449 123.137 118.700 -0.020 0.000 3.111 185 N HA 0.125 4.868 4.740 0.005 0.000 0.302 185 N C -0.018 175.496 175.510 0.007 0.000 1.317 185 N CA -0.142 52.909 53.050 0.001 0.000 1.151 185 N CB -0.124 38.362 38.487 -0.001 0.000 1.456 185 N HN 0.516 nan 8.380 nan 0.000 0.547 186 L N 1.121 122.351 121.223 0.011 0.000 2.822 186 L HA -0.201 4.142 4.340 0.005 0.000 0.288 186 L C 1.456 178.344 176.870 0.031 0.000 1.182 186 L CA 0.361 55.217 54.840 0.026 0.000 0.936 186 L CB 0.273 42.363 42.059 0.051 0.000 1.269 186 L HN 0.045 nan 8.230 nan 0.000 0.476 187 K N 2.025 122.435 120.400 0.017 0.000 2.287 187 K HA 0.044 4.367 4.320 0.005 0.000 0.199 187 K C 0.576 177.182 176.600 0.009 0.000 1.061 187 K CA 0.064 56.356 56.287 0.009 0.000 0.976 187 K CB 0.073 32.570 32.500 -0.004 0.000 0.898 187 K HN 0.448 nan 8.250 nan 0.000 0.492 188 N N 1.915 120.622 118.700 0.012 0.000 2.386 188 N HA -0.112 4.631 4.740 0.005 0.000 0.273 188 N C 0.493 176.014 175.510 0.017 0.000 1.331 188 N CA 0.300 53.356 53.050 0.010 0.000 0.891 188 N CB 0.511 39.010 38.487 0.020 0.000 1.139 188 N HN 0.053 nan 8.380 nan 0.000 0.487 189 D N 1.576 121.980 120.400 0.006 0.000 2.126 189 D HA -0.213 4.430 4.640 0.005 0.000 0.190 189 D C 1.592 177.900 176.300 0.012 0.000 1.001 189 D CA 1.409 55.413 54.000 0.007 0.000 0.841 189 D CB -0.190 40.608 40.800 -0.004 0.000 0.949 189 D HN 0.533 nan 8.370 nan 0.000 0.446 190 S N -1.168 114.539 115.700 0.011 0.000 2.383 190 S HA -0.145 4.328 4.470 0.005 0.000 0.229 190 S C 1.883 176.498 174.600 0.026 0.000 1.030 190 S CA 0.833 59.043 58.200 0.016 0.000 1.002 190 S CB -0.407 62.804 63.200 0.019 0.000 0.829 190 S HN 0.253 nan 8.310 nan 0.000 0.467 191 L N 2.019 123.265 121.223 0.038 0.000 2.093 191 L HA 0.088 4.431 4.340 0.005 0.000 0.208 191 L C 2.410 179.318 176.870 0.064 0.000 1.085 191 L CA 1.618 56.490 54.840 0.054 0.000 0.755 191 L CB -0.666 41.437 42.059 0.074 0.000 0.904 191 L HN 0.254 nan 8.230 nan 0.000 0.435 192 R N -0.630 119.912 120.500 0.071 0.000 2.066 192 R HA -0.183 4.160 4.340 0.005 0.000 0.232 192 R C 2.240 178.566 176.300 0.044 0.000 1.131 192 R CA 1.287 57.450 56.100 0.105 0.000 0.955 192 R CB -0.451 29.896 30.300 0.079 0.000 0.851 192 R HN 0.146 nan 8.270 nan 0.000 0.432 193 K N 1.408 121.815 120.400 0.012 0.000 2.074 193 K HA -0.199 4.124 4.320 0.005 0.000 0.209 193 K C 2.051 178.629 176.600 -0.037 0.000 1.048 193 K CA 1.648 57.925 56.287 -0.016 0.000 0.926 193 K CB -0.161 32.335 32.500 -0.006 0.000 0.713 193 K HN 0.015 nan 8.250 nan 0.000 0.444 194 R N -1.338 119.147 120.500 -0.025 0.000 2.119 194 R HA -0.112 4.231 4.340 0.005 0.000 0.222 194 R C 2.051 178.288 176.300 -0.105 0.000 1.088 194 R CA 0.996 57.061 56.100 -0.059 0.000 0.984 194 R CB -0.396 29.877 30.300 -0.046 0.000 0.884 194 R HN 0.329 nan 8.270 nan 0.000 0.447 195 Y N 1.641 121.786 120.300 -0.259 0.000 2.421 195 Y HA -0.115 4.439 4.550 0.006 0.000 0.292 195 Y C 0.924 176.628 175.900 -0.328 0.000 1.136 195 Y CA 1.219 59.084 58.100 -0.392 0.000 1.255 195 Y CB -0.129 38.132 38.460 -0.333 0.000 0.991 195 Y HN 0.100 nan 8.280 nan 0.000 0.552 196 D N -0.521 119.659 120.400 -0.366 0.000 2.371 196 D HA -0.024 4.620 4.640 0.005 0.000 0.221 196 D C 2.179 178.146 176.300 -0.556 0.000 0.986 196 D CA 1.065 54.767 54.000 -0.497 0.000 0.899 196 D CB -0.378 40.240 40.800 -0.302 0.000 0.902 196 D HN 0.540 nan 8.370 nan 0.000 0.530 197 G N 0.294 108.863 108.800 -0.384 0.000 2.539 197 G HA2 -0.085 3.878 3.960 0.005 0.000 0.215 197 G HA3 -0.085 3.878 3.960 0.005 0.000 0.215 197 G C 1.594 176.292 174.900 -0.336 0.000 1.141 197 G CA -0.232 44.678 45.100 -0.316 0.000 0.806 197 G HN 0.236 nan 8.290 nan 0.000 0.533 198 L N 0.148 121.171 121.223 -0.333 0.000 2.042 198 L HA -0.137 4.206 4.340 0.005 0.000 0.210 198 L C 2.915 179.628 176.870 -0.262 0.000 1.076 198 L CA 1.613 56.302 54.840 -0.252 0.000 0.749 198 L CB -0.196 41.742 42.059 -0.201 0.000 0.893 198 L HN 0.225 nan 8.230 nan 0.000 0.432 199 K N -0.792 119.354 120.400 -0.423 0.000 2.074 199 K HA -0.243 4.080 4.320 0.005 0.000 0.209 199 K C 1.817 178.270 176.600 -0.245 0.000 1.048 199 K CA 2.066 58.118 56.287 -0.391 0.000 0.926 199 K CB -0.437 31.721 32.500 -0.569 0.000 0.713 199 K HN 0.414 nan 8.250 nan 0.000 0.444 200 Y N 1.087 121.324 120.300 -0.104 0.000 2.263 200 Y HA -0.138 4.416 4.550 0.006 0.000 0.292 200 Y C 2.021 177.882 175.900 -0.065 0.000 1.130 200 Y CA 0.086 58.139 58.100 -0.079 0.000 1.179 200 Y CB -0.023 38.390 38.460 -0.078 0.000 0.998 200 Y HN 0.081 nan 8.280 nan 0.000 0.532 201 D N 0.095 120.516 120.400 0.035 0.000 2.097 201 D HA -0.161 4.482 4.640 0.005 0.000 0.195 201 D C 2.303 178.606 176.300 0.005 0.000 0.989 201 D CA 1.328 55.332 54.000 0.007 0.000 0.827 201 D CB -0.440 40.336 40.800 -0.041 0.000 0.966 201 D HN 0.141 nan 8.370 nan 0.000 0.456 202 V N 1.379 121.281 119.914 -0.019 0.000 2.287 202 V HA -0.268 3.855 4.120 0.005 0.000 0.248 202 V C 2.526 178.629 176.094 0.014 0.000 1.053 202 V CA 1.750 64.046 62.300 -0.007 0.000 1.027 202 V CB -0.486 31.322 31.823 -0.025 0.000 0.646 202 V HN 0.179 nan 8.190 nan 0.000 0.447 203 K N 0.152 120.565 120.400 0.022 0.000 2.009 203 K HA -0.244 4.080 4.320 0.005 0.000 0.210 203 K C 2.283 178.903 176.600 0.032 0.000 1.049 203 K CA 1.831 58.135 56.287 0.030 0.000 0.929 203 K CB -0.172 32.361 32.500 0.054 0.000 0.714 203 K HN 0.405 nan 8.250 nan 0.000 0.440 204 K N 0.214 120.639 120.400 0.041 0.000 2.001 204 K HA -0.158 4.165 4.320 0.005 0.000 0.214 204 K C 2.108 178.735 176.600 0.046 0.000 1.050 204 K CA 1.857 58.166 56.287 0.037 0.000 0.934 204 K CB -0.357 32.164 32.500 0.036 0.000 0.718 204 K HN 0.003 nan 8.250 nan 0.000 0.443 205 V N 1.745 121.687 119.914 0.046 0.000 2.282 205 V HA -0.287 3.836 4.120 0.005 0.000 0.249 205 V C 2.128 178.263 176.094 0.069 0.000 1.057 205 V CA 1.921 64.257 62.300 0.060 0.000 1.032 205 V CB -0.469 31.389 31.823 0.059 0.000 0.645 205 V HN 0.368 nan 8.190 nan 0.000 0.447 206 E N -0.520 119.715 120.200 0.058 0.000 2.118 206 E HA -0.241 4.112 4.350 0.005 0.000 0.195 206 E C 2.281 178.935 176.600 0.090 0.000 0.992 206 E CA 1.413 57.852 56.400 0.066 0.000 0.804 206 E CB -0.086 29.640 29.700 0.042 0.000 0.741 206 E HN 0.684 nan 8.360 nan 0.000 0.458 207 E N -0.150 120.094 120.200 0.073 0.000 2.106 207 E HA -0.146 4.207 4.350 0.005 0.000 0.192 207 E C 2.168 178.859 176.600 0.152 0.000 0.984 207 E CA 0.851 57.310 56.400 0.098 0.000 0.806 207 E CB 0.128 29.855 29.700 0.046 0.000 0.750 207 E HN 0.096 nan 8.360 nan 0.000 0.458 208 V N 1.073 121.051 119.914 0.107 0.000 2.287 208 V HA -0.259 3.864 4.120 0.005 0.000 0.248 208 V C 2.378 178.531 176.094 0.099 0.000 1.053 208 V CA 1.461 63.818 62.300 0.095 0.000 1.027 208 V CB -0.415 31.457 31.823 0.082 0.000 0.646 208 V HN 0.139 nan 8.190 nan 0.000 0.447 209 V N -0.913 119.066 119.914 0.108 0.000 2.332 209 V HA -0.322 3.801 4.120 0.005 0.000 0.248 209 V C 2.184 178.344 176.094 0.109 0.000 1.055 209 V CA 2.571 64.930 62.300 0.098 0.000 1.038 209 V CB -0.816 31.065 31.823 0.097 0.000 0.651 209 V HN 0.687 nan 8.190 nan 0.000 0.450 210 Y N 1.355 121.670 120.300 0.025 0.000 2.097 210 Y HA -0.268 4.285 4.550 0.005 0.000 0.282 210 Y C 2.456 178.367 175.900 0.020 0.000 1.152 210 Y CA 2.081 60.193 58.100 0.019 0.000 1.136 210 Y CB -0.501 37.969 38.460 0.016 0.000 0.975 210 Y HN 0.322 nan 8.280 nan 0.000 0.498 211 D N 0.399 120.845 120.400 0.076 0.000 2.126 211 D HA -0.252 4.391 4.640 0.005 0.000 0.190 211 D C 2.379 178.636 176.300 -0.073 0.000 1.001 211 D CA 2.074 56.063 54.000 -0.018 0.000 0.841 211 D CB -0.574 40.261 40.800 0.057 0.000 0.949 211 D HN 0.414 nan 8.370 nan 0.000 0.446 212 L N 0.479 121.687 121.223 -0.025 0.000 2.012 212 L HA -0.201 4.142 4.340 0.005 0.000 0.210 212 L C 2.702 179.589 176.870 0.028 0.000 1.073 212 L CA 1.131 55.990 54.840 0.032 0.000 0.748 212 L CB -0.592 41.468 42.059 0.001 0.000 0.891 212 L HN 0.010 nan 8.230 nan 0.000 0.431 213 S N -0.172 115.492 115.700 -0.061 0.000 2.370 213 S HA -0.152 4.321 4.470 0.005 0.000 0.226 213 S C 1.975 176.451 174.600 -0.207 0.000 1.033 213 S CA 0.977 59.110 58.200 -0.111 0.000 1.011 213 S CB -0.090 63.050 63.200 -0.101 0.000 0.852 213 S HN 0.207 nan 8.310 nan 0.000 0.457 214 I N 1.169 121.538 120.570 -0.336 0.000 2.394 214 I HA -0.013 4.160 4.170 0.005 0.000 0.251 214 I C 2.511 178.500 176.117 -0.215 0.000 1.136 214 I CA 1.148 62.242 61.300 -0.342 0.000 1.425 214 I CB -0.950 36.733 38.000 -0.528 0.000 1.079 214 I HN 0.226 nan 8.210 nan 0.000 0.425 215 R N 0.702 121.102 120.500 -0.166 0.000 2.090 215 R HA -0.011 4.332 4.340 0.005 0.000 0.228 215 R C 1.165 177.235 176.300 -0.382 0.000 1.110 215 R CA 1.326 57.334 56.100 -0.154 0.000 0.973 215 R CB -0.284 30.055 30.300 0.065 0.000 0.869 215 R HN 0.403 nan 8.270 nan 0.000 0.440 216 G N -2.346 106.179 108.800 -0.457 0.000 2.192 216 G HA2 -0.082 3.881 3.960 0.005 0.000 0.152 216 G HA3 -0.082 3.881 3.960 0.005 0.000 0.152 216 G C -0.304 174.162 174.900 -0.723 0.000 1.057 216 G CA -0.610 44.154 45.100 -0.561 0.000 0.748 216 G HN 0.128 nan 8.290 nan 0.000 0.488 217 F N 0.000 119.882 119.950 -0.113 0.000 2.286 217 F HA 0.000 4.530 4.527 0.005 0.000 0.279 217 F CA 0.000 57.955 58.000 -0.075 0.000 1.383 217 F CB 0.000 38.898 39.000 -0.169 0.000 1.145 217 F HN 0.000 nan 8.300 nan 0.000 0.574