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 3fyh_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTDLPGVGPS TAEKLVEAGY IDFMKIATAT VGELTDIEGI SEKAAAKMIM DATA SEQUENCE GARDLCDLGF KSGIDLLKQR STVWKLSTSS SELDSVLGGG LESQSVTEFA DATA SEQUENCE GVFGSGKTQI MHQSCVNLQN PEFLFYDEEA VSKGEVAQPK AVYIDTEGTF DATA SEQUENCE RPERIMQMAE HAGIDGQTVL DNTFVARAYN SDMQMLFAEK IEDLIQEGNN DATA SEQUENCE IKLVVIDSLT STFRNEYTXX XKLAERQQKL GRHMATLNKL ADLFNCVVLV DATA SEQUENCE TNQVSXXXXX XXXXXXXXXX XXXXGHAATF RFFVRKGKGD KRVAKLYDSP DATA SEQUENCE HLPDAEAIFR ITEKGIQD 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 0.000 176.990 176.870 0.200 0.000 1.165 5 L CA 0.000 54.972 54.840 0.220 0.000 0.813 5 L CB 0.000 42.130 42.059 0.118 0.000 0.961 6 T N -3.522 111.109 114.554 0.129 0.000 3.051 6 T HA -0.094 4.256 4.350 -0.001 0.000 0.269 6 T C 1.117 175.866 174.700 0.081 0.000 1.127 6 T CA 1.131 63.283 62.100 0.087 0.000 1.107 6 T CB -0.202 68.700 68.868 0.057 0.000 0.898 6 T HN 0.143 nan 8.240 nan 0.000 0.517 7 D N 1.076 121.551 120.400 0.124 0.000 2.264 7 D HA 0.075 4.714 4.640 -0.001 0.000 0.208 7 D C 0.673 176.961 176.300 -0.020 0.000 0.966 7 D CA 0.395 54.433 54.000 0.064 0.000 0.864 7 D CB -0.060 40.806 40.800 0.110 0.000 0.933 7 D HN 0.452 nan 8.370 nan 0.000 0.499 8 L N 1.733 122.957 121.223 0.002 0.000 2.380 8 L HA 0.166 4.505 4.340 -0.001 0.000 0.273 8 L C -2.107 174.744 176.870 -0.031 0.000 1.138 8 L CA -1.715 53.091 54.840 -0.056 0.000 0.832 8 L CB 0.343 42.401 42.059 -0.003 0.000 1.124 8 L HN -0.307 nan 8.230 nan 0.000 0.454 9 P HA -0.012 nan 4.420 nan 0.000 0.260 9 P C 0.780 178.066 177.300 -0.023 0.000 1.185 9 P CA 0.983 64.061 63.100 -0.036 0.000 0.763 9 P CB 0.636 32.309 31.700 -0.045 0.000 0.776 10 G N 1.847 110.638 108.800 -0.015 0.000 2.284 10 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.247 10 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.247 10 G C 0.140 175.038 174.900 -0.003 0.000 1.012 10 G CA -0.100 44.994 45.100 -0.010 0.000 0.618 10 G HN 0.529 nan 8.290 nan 0.000 0.521 11 V N 2.143 122.059 119.914 0.004 0.000 2.427 11 V HA 0.620 4.739 4.120 -0.001 0.000 0.268 11 V C 1.188 177.295 176.094 0.021 0.000 1.046 11 V CA 0.457 62.767 62.300 0.016 0.000 0.970 11 V CB 0.819 32.663 31.823 0.035 0.000 1.001 11 V HN 0.748 nan 8.190 nan 0.000 0.476 12 G N 5.321 114.131 108.800 0.018 0.000 2.753 12 G HA2 0.534 4.493 3.960 -0.001 0.000 0.285 12 G HA3 0.534 4.493 3.960 -0.001 0.000 0.285 12 G C -1.988 172.925 174.900 0.022 0.000 1.344 12 G CA -1.182 43.929 45.100 0.018 0.000 1.050 12 G HN 0.510 nan 8.290 nan 0.000 0.532 13 P HA -0.168 nan 4.420 nan 0.000 0.215 13 P C 2.362 179.673 177.300 0.018 0.000 1.157 13 P CA 2.592 65.704 63.100 0.019 0.000 0.874 13 P CB 0.120 31.829 31.700 0.015 0.000 0.790 14 S N -2.105 113.604 115.700 0.015 0.000 2.371 14 S HA -0.118 4.352 4.470 -0.001 0.000 0.224 14 S C 1.993 176.603 174.600 0.016 0.000 1.029 14 S CA 1.875 60.083 58.200 0.014 0.000 0.978 14 S CB -1.870 61.336 63.200 0.010 0.000 0.833 14 S HN 0.061 nan 8.310 nan 0.000 0.466 15 T N 2.512 117.075 114.554 0.014 0.000 2.788 15 T HA 0.101 4.451 4.350 -0.001 0.000 0.268 15 T C 2.151 176.865 174.700 0.023 0.000 1.044 15 T CA 1.357 63.465 62.100 0.014 0.000 1.139 15 T CB -0.807 68.066 68.868 0.008 0.000 0.867 15 T HN 0.641 nan 8.240 nan 0.000 0.454 16 A N 1.263 124.101 122.820 0.030 0.000 1.972 16 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 16 A C 2.177 179.784 177.584 0.038 0.000 1.169 16 A CA 1.607 53.668 52.037 0.040 0.000 0.635 16 A CB -0.468 18.557 19.000 0.042 0.000 0.810 16 A HN 0.540 nan 8.150 nan 0.000 0.446 17 E N -0.234 119.984 120.200 0.030 0.000 2.072 17 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 17 E C 2.051 178.671 176.600 0.034 0.000 0.985 17 E CA 1.357 57.773 56.400 0.028 0.000 0.801 17 E CB -0.075 29.638 29.700 0.021 0.000 0.750 17 E HN 0.605 nan 8.360 nan 0.000 0.452 18 K N 0.438 120.858 120.400 0.033 0.000 2.026 18 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 18 K C 2.187 178.824 176.600 0.062 0.000 1.048 18 K CA 0.995 57.305 56.287 0.038 0.000 0.929 18 K CB -0.155 32.361 32.500 0.025 0.000 0.713 18 K HN 0.098 nan 8.250 nan 0.000 0.439 19 L N 0.552 121.814 121.223 0.066 0.000 2.042 19 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 19 L C 2.439 179.404 176.870 0.158 0.000 1.076 19 L CA 0.918 55.826 54.840 0.114 0.000 0.749 19 L CB -0.451 41.661 42.059 0.087 0.000 0.893 19 L HN 0.092 nan 8.230 nan 0.000 0.432 20 V N -0.572 119.399 119.914 0.094 0.000 2.667 20 V HA -0.210 3.909 4.120 -0.001 0.000 0.252 20 V C 2.170 178.297 176.094 0.054 0.000 1.065 20 V CA 1.628 63.969 62.300 0.069 0.000 1.083 20 V CB -0.134 31.712 31.823 0.037 0.000 0.692 20 V HN 0.448 nan 8.190 nan 0.000 0.468 21 E N -0.381 119.853 120.200 0.057 0.000 2.358 21 E HA 0.050 4.400 4.350 -0.001 0.000 0.195 21 E C 1.826 178.458 176.600 0.053 0.000 1.010 21 E CA 0.778 57.204 56.400 0.042 0.000 0.856 21 E CB 0.007 29.728 29.700 0.035 0.000 0.795 21 E HN 0.671 nan 8.360 nan 0.000 0.504 22 A N -0.373 122.507 122.820 0.100 0.000 2.348 22 A HA 0.340 4.660 4.320 -0.001 0.000 0.224 22 A C 1.446 179.063 177.584 0.055 0.000 1.227 22 A CA 0.636 52.754 52.037 0.134 0.000 0.885 22 A CB 0.160 19.319 19.000 0.264 0.000 0.933 22 A HN 0.268 nan 8.150 nan 0.000 0.506 23 G N -1.799 107.009 108.800 0.014 0.000 2.143 23 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.249 23 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.249 23 G C -0.151 174.639 174.900 -0.183 0.000 0.981 23 G CA 0.323 45.360 45.100 -0.104 0.000 0.665 23 G HN 0.460 nan 8.290 nan 0.000 0.528 24 Y N 0.489 120.801 120.300 0.021 0.000 2.676 24 Y HA 0.520 5.070 4.550 -0.001 0.000 0.338 24 Y C 1.712 177.619 175.900 0.013 0.000 1.057 24 Y CA -0.253 57.863 58.100 0.026 0.000 1.314 24 Y CB 0.234 38.713 38.460 0.031 0.000 1.164 24 Y HN 0.345 nan 8.280 nan 0.000 0.509 25 I N -1.750 118.869 120.570 0.082 0.000 4.139 25 I HA 0.271 4.441 4.170 -0.001 0.000 0.335 25 I C -0.057 176.023 176.117 -0.062 0.000 1.327 25 I CA -0.168 61.142 61.300 0.017 0.000 1.112 25 I CB 0.472 38.467 38.000 -0.009 0.000 1.058 25 I HN 0.232 nan 8.210 nan 0.000 0.396 26 D N 0.190 120.569 120.400 -0.035 0.000 2.423 26 D HA 0.231 4.871 4.640 -0.001 0.000 0.235 26 D C 0.418 176.699 176.300 -0.032 0.000 1.011 26 D CA -0.745 53.164 54.000 -0.150 0.000 0.963 26 D CB 1.115 41.876 40.800 -0.065 0.000 1.349 26 D HN 0.092 nan 8.370 nan 0.000 0.508 27 F N -0.463 119.509 119.950 0.036 0.000 2.146 27 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 27 F C 2.516 178.325 175.800 0.015 0.000 1.096 27 F CA 0.534 58.549 58.000 0.025 0.000 1.275 27 F CB -0.149 38.857 39.000 0.011 0.000 1.008 27 F HN 0.221 nan 8.300 nan 0.000 0.480 28 M N 1.181 120.886 119.600 0.176 0.000 2.149 28 M HA -0.203 4.277 4.480 -0.001 0.000 0.261 28 M C 2.049 178.378 176.300 0.048 0.000 1.064 28 M CA 1.704 57.045 55.300 0.069 0.000 1.102 28 M CB -0.542 32.050 32.600 -0.012 0.000 1.369 28 M HN -0.032 nan 8.290 nan 0.000 0.408 29 K N -0.468 119.970 120.400 0.064 0.000 2.097 29 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 29 K C 1.760 178.483 176.600 0.206 0.000 1.050 29 K CA 1.356 57.704 56.287 0.101 0.000 0.938 29 K CB -0.175 32.386 32.500 0.102 0.000 0.718 29 K HN 0.428 nan 8.250 nan 0.000 0.442 30 I N 0.667 121.365 120.570 0.213 0.000 2.333 30 I HA -0.158 4.011 4.170 -0.001 0.000 0.246 30 I C 2.383 178.547 176.117 0.079 0.000 1.106 30 I CA 0.869 62.263 61.300 0.156 0.000 1.411 30 I CB -0.281 37.809 38.000 0.149 0.000 1.082 30 I HN 0.212 nan 8.210 nan 0.000 0.420 31 A N 0.586 123.452 122.820 0.077 0.000 1.978 31 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 31 A C 2.176 179.767 177.584 0.012 0.000 1.170 31 A CA 2.292 54.345 52.037 0.026 0.000 0.636 31 A CB -1.010 18.003 19.000 0.021 0.000 0.810 31 A HN 0.519 nan 8.150 nan 0.000 0.448 32 T N -3.144 111.427 114.554 0.028 0.000 3.186 32 T HA 0.638 4.987 4.350 -0.001 0.000 0.257 32 T C 0.464 175.187 174.700 0.038 0.000 1.029 32 T CA 0.309 62.418 62.100 0.015 0.000 0.916 32 T CB -0.236 68.631 68.868 -0.001 0.000 1.041 32 T HN 0.553 nan 8.240 nan 0.000 0.562 33 A N 1.924 124.778 122.820 0.056 0.000 2.271 33 A HA 0.695 5.014 4.320 -0.001 0.000 0.288 33 A C 0.722 178.317 177.584 0.019 0.000 1.094 33 A CA -0.603 51.477 52.037 0.072 0.000 0.828 33 A CB 0.472 19.517 19.000 0.076 0.000 1.091 33 A HN 0.578 nan 8.150 nan 0.000 0.493 34 T N -1.589 112.976 114.554 0.020 0.000 2.934 34 T HA 0.419 4.769 4.350 -0.001 0.000 0.283 34 T C 1.004 175.692 174.700 -0.020 0.000 1.005 34 T CA -0.281 61.819 62.100 0.000 0.000 1.041 34 T CB 1.155 70.029 68.868 0.010 0.000 1.042 34 T HN 0.373 nan 8.240 nan 0.000 0.505 35 V N 2.240 122.139 119.914 -0.025 0.000 2.392 35 V HA -0.065 4.054 4.120 -0.001 0.000 0.249 35 V C 2.818 178.892 176.094 -0.034 0.000 1.059 35 V CA 2.483 64.761 62.300 -0.037 0.000 1.051 35 V CB -1.466 30.339 31.823 -0.029 0.000 0.658 35 V HN 1.138 nan 8.190 nan 0.000 0.455 36 G N 0.821 109.612 108.800 -0.015 0.000 2.459 36 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 36 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 36 G C 1.398 176.298 174.900 -0.000 0.000 1.183 36 G CA 1.057 46.154 45.100 -0.005 0.000 0.776 36 G HN 0.726 nan 8.290 nan 0.000 0.552 37 E N 0.278 120.486 120.200 0.013 0.000 2.265 37 E HA -0.028 4.321 4.350 -0.001 0.000 0.196 37 E C 2.323 178.912 176.600 -0.019 0.000 0.996 37 E CA 0.623 57.051 56.400 0.046 0.000 0.832 37 E CB -0.300 29.476 29.700 0.126 0.000 0.756 37 E HN 0.492 nan 8.360 nan 0.000 0.491 38 L N 1.402 122.559 121.223 -0.111 0.000 2.168 38 L HA -0.053 4.287 4.340 -0.001 0.000 0.203 38 L C 2.911 179.721 176.870 -0.101 0.000 1.078 38 L CA 1.461 56.179 54.840 -0.202 0.000 0.780 38 L CB -0.661 41.251 42.059 -0.245 0.000 0.939 38 L HN 0.300 nan 8.230 nan 0.000 0.451 39 T N -3.763 110.754 114.554 -0.061 0.000 2.833 39 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 39 T C 1.258 175.947 174.700 -0.018 0.000 1.054 39 T CA 1.185 63.264 62.100 -0.036 0.000 1.135 39 T CB -0.450 68.403 68.868 -0.025 0.000 0.869 39 T HN 0.128 nan 8.240 nan 0.000 0.466 40 D N 0.744 121.139 120.400 -0.008 0.000 2.390 40 D HA 0.141 4.781 4.640 -0.001 0.000 0.235 40 D C 1.469 177.779 176.300 0.018 0.000 1.040 40 D CA 0.241 54.247 54.000 0.011 0.000 0.923 40 D CB -0.289 40.526 40.800 0.026 0.000 0.886 40 D HN 0.522 nan 8.370 nan 0.000 0.532 41 I N -0.133 120.440 120.570 0.004 0.000 3.228 41 I HA -0.061 4.109 4.170 -0.001 0.000 0.279 41 I C 0.098 176.220 176.117 0.008 0.000 1.221 41 I CA -0.035 61.273 61.300 0.013 0.000 1.458 41 I CB 0.208 38.205 38.000 -0.004 0.000 1.105 41 I HN -0.097 nan 8.210 nan 0.000 0.445 42 E N 1.029 121.229 120.200 -0.000 0.000 7.535 42 E HA -0.206 4.143 4.350 -0.001 0.000 0.448 42 E C 0.466 177.066 176.600 0.000 0.000 0.360 42 E CA 0.841 57.241 56.400 0.001 0.000 0.661 42 E CB -0.871 28.833 29.700 0.006 0.000 0.961 42 E HN 0.595 nan 8.360 nan 0.000 0.270 43 G N 3.154 111.953 108.800 -0.003 0.000 2.213 43 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.236 43 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.236 43 G C 0.324 175.219 174.900 -0.007 0.000 0.991 43 G CA -0.018 45.081 45.100 -0.002 0.000 0.629 43 G HN 0.722 nan 8.290 nan 0.000 0.517 44 I N 2.768 123.329 120.570 -0.014 0.000 2.390 44 I HA 0.387 4.556 4.170 -0.001 0.000 0.283 44 I C 1.032 177.134 176.117 -0.025 0.000 1.016 44 I CA -0.226 61.060 61.300 -0.024 0.000 1.151 44 I CB 1.356 39.331 38.000 -0.042 0.000 1.293 44 I HN 0.300 nan 8.210 nan 0.000 0.458 45 S N 5.442 121.129 115.700 -0.021 0.000 2.596 45 S HA 0.064 4.534 4.470 -0.001 0.000 0.260 45 S C 1.366 175.951 174.600 -0.025 0.000 1.336 45 S CA -0.119 58.069 58.200 -0.019 0.000 0.993 45 S CB 0.927 64.117 63.200 -0.016 0.000 0.923 45 S HN 0.706 nan 8.310 nan 0.000 0.567 46 E N 0.972 121.160 120.200 -0.021 0.000 2.158 46 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 46 E C 1.622 178.207 176.600 -0.024 0.000 0.982 46 E CA 0.887 57.273 56.400 -0.023 0.000 0.823 46 E CB -0.292 29.398 29.700 -0.018 0.000 0.766 46 E HN 0.612 nan 8.360 nan 0.000 0.468 47 K N 1.956 122.344 120.400 -0.021 0.000 2.167 47 K HA 0.059 4.378 4.320 -0.001 0.000 0.203 47 K C 2.004 178.590 176.600 -0.024 0.000 1.052 47 K CA 1.401 57.676 56.287 -0.020 0.000 0.956 47 K CB -0.400 32.091 32.500 -0.016 0.000 0.735 47 K HN 0.126 nan 8.250 nan 0.000 0.451 48 A N 0.514 123.320 122.820 -0.025 0.000 1.929 48 A HA 0.123 4.443 4.320 -0.001 0.000 0.216 48 A C 2.342 179.904 177.584 -0.037 0.000 1.176 48 A CA 1.561 53.581 52.037 -0.027 0.000 0.628 48 A CB -0.855 18.130 19.000 -0.024 0.000 0.816 48 A HN 0.394 nan 8.150 nan 0.000 0.444 49 A N 0.075 122.869 122.820 -0.044 0.000 1.873 49 A HA 0.182 4.502 4.320 -0.001 0.000 0.215 49 A C 2.484 180.038 177.584 -0.051 0.000 1.186 49 A CA 1.962 53.964 52.037 -0.059 0.000 0.616 49 A CB -1.019 17.942 19.000 -0.065 0.000 0.823 49 A HN 1.033 nan 8.150 nan 0.000 0.442 50 A N -0.690 122.106 122.820 -0.040 0.000 1.972 50 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 50 A C 2.131 179.694 177.584 -0.036 0.000 1.169 50 A CA 1.862 53.878 52.037 -0.036 0.000 0.635 50 A CB -0.366 18.617 19.000 -0.028 0.000 0.810 50 A HN 0.520 nan 8.150 nan 0.000 0.446 51 K N -0.306 120.073 120.400 -0.035 0.000 2.062 51 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 51 K C 2.222 178.797 176.600 -0.041 0.000 1.051 51 K CA 1.535 57.801 56.287 -0.035 0.000 0.941 51 K CB -0.244 32.238 32.500 -0.030 0.000 0.719 51 K HN 0.722 nan 8.250 nan 0.000 0.440 52 M N -0.685 118.891 119.600 -0.041 0.000 2.254 52 M HA -0.052 4.427 4.480 -0.001 0.000 0.265 52 M C 1.748 178.022 176.300 -0.044 0.000 1.066 52 M CA 1.433 56.709 55.300 -0.040 0.000 1.123 52 M CB -0.417 32.166 32.600 -0.030 0.000 1.388 52 M HN -0.025 nan 8.290 nan 0.000 0.425 53 I N 1.032 121.575 120.570 -0.045 0.000 2.142 53 I HA -0.260 3.909 4.170 -0.001 0.000 0.240 53 I C 2.938 179.027 176.117 -0.046 0.000 1.078 53 I CA 1.768 63.044 61.300 -0.040 0.000 1.343 53 I CB -0.352 37.623 38.000 -0.042 0.000 1.046 53 I HN 0.454 nan 8.210 nan 0.000 0.405 54 M N 0.690 120.261 119.600 -0.049 0.000 2.159 54 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 54 M C 2.105 178.364 176.300 -0.068 0.000 1.063 54 M CA 2.223 57.491 55.300 -0.053 0.000 1.110 54 M CB -0.425 32.148 32.600 -0.045 0.000 1.374 54 M HN 0.249 nan 8.290 nan 0.000 0.411 55 G N -0.479 108.275 108.800 -0.077 0.000 2.408 55 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.217 55 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.217 55 G C 1.493 176.297 174.900 -0.160 0.000 1.150 55 G CA 0.799 45.833 45.100 -0.110 0.000 0.776 55 G HN 0.625 nan 8.290 nan 0.000 0.542 56 A N 0.980 123.719 122.820 -0.134 0.000 1.898 56 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 56 A C 2.433 179.958 177.584 -0.098 0.000 1.181 56 A CA 1.555 53.508 52.037 -0.140 0.000 0.620 56 A CB -0.382 18.610 19.000 -0.013 0.000 0.819 56 A HN 0.344 nan 8.150 nan 0.000 0.442 57 R N -0.456 120.002 120.500 -0.070 0.000 2.091 57 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 57 R C 2.044 178.301 176.300 -0.073 0.000 1.136 57 R CA 1.757 57.821 56.100 -0.061 0.000 0.959 57 R CB -0.516 29.746 30.300 -0.063 0.000 0.856 57 R HN 0.753 nan 8.270 nan 0.000 0.437 58 D N 0.327 120.675 120.400 -0.087 0.000 2.117 58 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 58 D C 1.615 177.858 176.300 -0.096 0.000 0.987 58 D CA 0.901 54.851 54.000 -0.083 0.000 0.829 58 D CB 0.092 40.843 40.800 -0.082 0.000 0.961 58 D HN -0.007 nan 8.370 nan 0.000 0.460 59 L N 0.049 121.180 121.223 -0.154 0.000 2.201 59 L HA -0.042 4.297 4.340 -0.001 0.000 0.212 59 L C 2.000 178.821 176.870 -0.083 0.000 1.105 59 L CA 0.950 55.683 54.840 -0.178 0.000 0.775 59 L CB -0.338 41.468 42.059 -0.422 0.000 0.913 59 L HN 0.363 nan 8.230 nan 0.000 0.440 60 C N -1.012 118.256 119.300 -0.055 0.000 2.697 60 C HA 0.167 4.626 4.460 -0.001 0.000 0.267 60 C C 0.780 175.762 174.990 -0.013 0.000 1.278 60 C CA -0.710 58.308 59.018 -0.001 0.000 1.708 60 C CB -1.345 26.407 27.740 0.020 0.000 1.860 60 C HN 0.658 nan 8.230 nan 0.000 0.589 61 D N 0.235 120.617 120.400 -0.030 0.000 2.904 61 D HA -0.162 4.477 4.640 -0.001 0.000 0.231 61 D C -0.319 175.962 176.300 -0.032 0.000 1.185 61 D CA 0.262 54.246 54.000 -0.027 0.000 0.783 61 D CB -0.773 40.020 40.800 -0.011 0.000 0.961 61 D HN 0.222 nan 8.370 nan 0.000 0.409 62 L N 1.578 122.770 121.223 -0.052 0.000 2.978 62 L HA 0.527 4.867 4.340 -0.001 0.000 0.239 62 L C 1.567 178.364 176.870 -0.122 0.000 1.293 62 L CA 0.476 55.272 54.840 -0.072 0.000 1.085 62 L CB 0.392 42.408 42.059 -0.072 0.000 1.432 62 L HN 0.425 nan 8.230 nan 0.000 0.512 63 G N -1.778 106.955 108.800 -0.113 0.000 2.782 63 G HA2 0.326 4.286 3.960 -0.001 0.000 0.201 63 G HA3 0.326 4.286 3.960 -0.001 0.000 0.201 63 G C -0.464 174.320 174.900 -0.194 0.000 1.374 63 G CA -0.583 44.393 45.100 -0.207 0.000 1.039 63 G HN -0.019 nan 8.290 nan 0.000 0.576 64 F N 0.973 120.917 119.950 -0.010 0.000 2.484 64 F HA 0.355 4.882 4.527 -0.001 0.000 0.360 64 F C 0.840 176.635 175.800 -0.008 0.000 1.101 64 F CA 0.100 58.094 58.000 -0.009 0.000 1.251 64 F CB 1.007 40.002 39.000 -0.009 0.000 1.132 64 F HN -0.160 nan 8.300 nan 0.000 0.570 65 K N 1.862 122.371 120.400 0.182 0.000 2.385 65 K HA 0.694 5.013 4.320 -0.001 0.000 0.248 65 K C -0.777 175.873 176.600 0.083 0.000 0.955 65 K CA -0.773 55.573 56.287 0.098 0.000 0.816 65 K CB 2.069 34.602 32.500 0.055 0.000 1.250 65 K HN 0.697 nan 8.250 nan 0.000 0.434 66 S N -1.488 114.244 115.700 0.052 0.000 2.656 66 S HA 0.768 5.237 4.470 -0.001 0.000 0.273 66 S C 0.437 175.050 174.600 0.021 0.000 1.168 66 S CA -0.091 58.129 58.200 0.032 0.000 0.817 66 S CB 1.518 64.730 63.200 0.021 0.000 1.146 66 S HN 0.935 nan 8.310 nan 0.000 0.475 67 G N 1.390 110.198 108.800 0.013 0.000 2.611 67 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.301 67 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.301 67 G C 0.777 175.684 174.900 0.012 0.000 1.233 67 G CA 0.464 45.570 45.100 0.010 0.000 0.993 67 G HN 1.581 nan 8.290 nan 0.000 0.553 68 I N 1.019 121.597 120.570 0.013 0.000 2.454 68 I HA -0.114 4.055 4.170 -0.001 0.000 0.254 68 I C 2.103 178.231 176.117 0.017 0.000 1.156 68 I CA 2.312 63.621 61.300 0.014 0.000 1.433 68 I CB -0.278 37.731 38.000 0.015 0.000 1.082 68 I HN 0.463 nan 8.210 nan 0.000 0.432 69 D N 0.694 121.105 120.400 0.020 0.000 2.263 69 D HA -0.157 4.483 4.640 -0.001 0.000 0.208 69 D C 2.231 178.543 176.300 0.020 0.000 0.971 69 D CA 1.056 55.069 54.000 0.022 0.000 0.867 69 D CB -0.088 40.727 40.800 0.025 0.000 0.929 69 D HN 0.424 nan 8.370 nan 0.000 0.492 70 L N 0.022 121.255 121.223 0.017 0.000 2.109 70 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 70 L C 2.488 179.363 176.870 0.008 0.000 1.086 70 L CA 0.587 55.434 54.840 0.012 0.000 0.760 70 L CB -0.313 41.751 42.059 0.009 0.000 0.910 70 L HN 0.032 nan 8.230 nan 0.000 0.437 71 L N -0.503 120.726 121.223 0.011 0.000 2.056 71 L HA -0.158 4.181 4.340 -0.001 0.000 0.207 71 L C 2.729 179.612 176.870 0.021 0.000 1.078 71 L CA 0.855 55.702 54.840 0.012 0.000 0.749 71 L CB -0.568 41.499 42.059 0.014 0.000 0.901 71 L HN 0.193 nan 8.230 nan 0.000 0.433 72 K N 0.154 120.569 120.400 0.024 0.000 2.063 72 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 72 K C 2.026 178.646 176.600 0.034 0.000 1.048 72 K CA 1.387 57.693 56.287 0.032 0.000 0.928 72 K CB -0.501 32.017 32.500 0.031 0.000 0.713 72 K HN 0.209 nan 8.250 nan 0.000 0.442 73 Q N 1.327 121.143 119.800 0.025 0.000 2.084 73 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 73 Q C 2.111 178.126 176.000 0.024 0.000 0.978 73 Q CA 1.704 57.520 55.803 0.023 0.000 0.844 73 Q CB -0.175 28.571 28.738 0.012 0.000 0.898 73 Q HN 0.120 nan 8.270 nan 0.000 0.426 74 R N -0.428 120.081 120.500 0.015 0.000 2.120 74 R HA 0.068 4.407 4.340 -0.001 0.000 0.234 74 R C 1.919 178.241 176.300 0.037 0.000 1.123 74 R CA 1.649 57.755 56.100 0.009 0.000 0.975 74 R CB -0.617 29.674 30.300 -0.014 0.000 0.866 74 R HN 0.233 nan 8.270 nan 0.000 0.446 75 S N -0.651 115.081 115.700 0.052 0.000 2.555 75 S HA -0.077 4.393 4.470 -0.001 0.000 0.230 75 S C 1.358 176.028 174.600 0.117 0.000 0.978 75 S CA 1.205 59.455 58.200 0.084 0.000 0.934 75 S CB -0.166 63.081 63.200 0.078 0.000 0.766 75 S HN 0.699 nan 8.310 nan 0.000 0.533 76 T N -0.855 113.759 114.554 0.100 0.000 3.113 76 T HA 0.143 4.493 4.350 -0.001 0.000 0.256 76 T C 0.570 175.371 174.700 0.169 0.000 1.131 76 T CA -0.016 62.161 62.100 0.128 0.000 1.074 76 T CB -0.324 68.599 68.868 0.093 0.000 0.944 76 T HN 0.030 nan 8.240 nan 0.000 0.516 77 V N 4.447 124.436 119.914 0.125 0.000 2.508 77 V HA 0.313 4.432 4.120 -0.001 0.000 0.281 77 V C 0.327 176.527 176.094 0.177 0.000 1.041 77 V CA -1.221 61.126 62.300 0.078 0.000 1.016 77 V CB -0.192 31.644 31.823 0.023 0.000 0.984 77 V HN 0.585 nan 8.190 nan 0.000 0.478 78 W N 4.285 125.643 121.300 0.097 0.000 2.576 78 W HA 0.799 5.459 4.660 0.000 0.000 0.360 78 W C -0.888 175.701 176.519 0.116 0.000 1.109 78 W CA -1.405 56.028 57.345 0.147 0.000 1.237 78 W CB 1.182 30.711 29.460 0.115 0.000 1.369 78 W HN 0.349 nan 8.180 nan 0.000 0.609 79 K N 1.456 122.062 120.400 0.342 0.000 2.422 79 K HA 0.529 4.848 4.320 -0.001 0.000 0.251 79 K C -1.475 175.207 176.600 0.136 0.000 0.933 79 K CA -1.125 55.215 56.287 0.089 0.000 0.798 79 K CB 2.827 35.444 32.500 0.194 0.000 1.238 79 K HN 0.299 nan 8.250 nan 0.000 0.428 80 L N 1.655 122.862 121.223 -0.027 0.000 2.282 80 L HA 0.334 4.673 4.340 -0.001 0.000 0.288 80 L C -0.068 176.726 176.870 -0.126 0.000 1.033 80 L CA 0.107 54.942 54.840 -0.009 0.000 0.807 80 L CB 1.662 43.765 42.059 0.072 0.000 1.209 80 L HN 0.681 nan 8.230 nan 0.000 0.423 81 S N 1.947 117.468 115.700 -0.299 0.000 2.579 81 S HA 0.160 4.629 4.470 -0.001 0.000 0.275 81 S C 1.154 175.623 174.600 -0.218 0.000 1.345 81 S CA 0.278 58.328 58.200 -0.249 0.000 1.031 81 S CB 0.573 63.426 63.200 -0.578 0.000 0.892 81 S HN 0.865 nan 8.310 nan 0.000 0.529 82 T N 0.248 114.683 114.554 -0.198 0.000 3.069 82 T HA 0.269 4.619 4.350 -0.001 0.000 0.252 82 T C 0.780 175.351 174.700 -0.215 0.000 1.053 82 T CA 0.360 62.334 62.100 -0.210 0.000 0.964 82 T CB -0.269 68.447 68.868 -0.253 0.000 1.005 82 T HN 0.818 nan 8.240 nan 0.000 0.532 83 S N -0.257 115.287 115.700 -0.260 0.000 2.857 83 S HA -0.156 4.314 4.470 -0.001 0.000 0.268 83 S C 0.299 174.831 174.600 -0.113 0.000 1.297 83 S CA 0.892 58.981 58.200 -0.185 0.000 1.280 83 S CB -1.901 61.273 63.200 -0.043 0.000 1.562 83 S HN 0.955 nan 8.310 nan 0.000 0.661 84 S N 0.366 115.985 115.700 -0.135 0.000 2.498 84 S HA 0.661 5.131 4.470 -0.001 0.000 0.317 84 S C 1.003 175.571 174.600 -0.053 0.000 1.090 84 S CA 0.143 58.298 58.200 -0.075 0.000 1.089 84 S CB 1.627 64.753 63.200 -0.123 0.000 0.997 84 S HN 0.238 nan 8.310 nan 0.000 0.470 85 S N 3.976 119.667 115.700 -0.015 0.000 2.359 85 S HA -0.107 4.363 4.470 -0.001 0.000 0.224 85 S C 1.778 176.383 174.600 0.009 0.000 1.035 85 S CA 1.117 59.312 58.200 -0.007 0.000 1.018 85 S CB -0.308 62.895 63.200 0.006 0.000 0.876 85 S HN 0.831 nan 8.310 nan 0.000 0.448 86 E N 0.679 120.900 120.200 0.035 0.000 2.051 86 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 86 E C 2.162 178.801 176.600 0.064 0.000 0.991 86 E CA 0.847 57.284 56.400 0.062 0.000 0.799 86 E CB -0.391 29.371 29.700 0.102 0.000 0.748 86 E HN 0.277 nan 8.360 nan 0.000 0.449 87 L N 2.037 123.277 121.223 0.027 0.000 2.046 87 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 87 L C 1.590 178.466 176.870 0.011 0.000 1.077 87 L CA 1.887 56.722 54.840 -0.007 0.000 0.747 87 L CB -0.636 41.304 42.059 -0.198 0.000 0.896 87 L HN -0.056 nan 8.230 nan 0.000 0.432 88 D N -1.333 119.058 120.400 -0.014 0.000 2.149 88 D HA -0.184 4.455 4.640 -0.001 0.000 0.198 88 D C 2.418 178.733 176.300 0.026 0.000 0.990 88 D CA 1.423 55.429 54.000 0.010 0.000 0.839 88 D CB -0.161 40.648 40.800 0.016 0.000 0.948 88 D HN 0.406 nan 8.370 nan 0.000 0.460 89 S N -0.312 115.403 115.700 0.025 0.000 2.355 89 S HA -0.115 4.355 4.470 -0.001 0.000 0.222 89 S C 2.124 176.754 174.600 0.049 0.000 1.031 89 S CA 0.928 59.144 58.200 0.027 0.000 0.993 89 S CB -0.367 62.847 63.200 0.025 0.000 0.859 89 S HN 0.056 nan 8.310 nan 0.000 0.453 90 V N 1.803 121.766 119.914 0.082 0.000 2.469 90 V HA -0.095 4.025 4.120 -0.001 0.000 0.251 90 V C 2.178 178.336 176.094 0.106 0.000 1.064 90 V CA 1.623 63.989 62.300 0.110 0.000 1.066 90 V CB -0.608 31.331 31.823 0.192 0.000 0.667 90 V HN 0.499 nan 8.190 nan 0.000 0.461 91 L N 0.076 121.366 121.223 0.112 0.000 2.599 91 L HA 0.219 4.558 4.340 -0.001 0.000 0.230 91 L C 1.718 178.596 176.870 0.014 0.000 1.141 91 L CA 0.851 55.721 54.840 0.049 0.000 0.877 91 L CB -0.487 41.576 42.059 0.007 0.000 1.009 91 L HN 0.531 nan 8.230 nan 0.000 0.447 92 G N -0.371 108.454 108.800 0.041 0.000 2.147 92 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 92 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 92 G C 0.764 175.700 174.900 0.060 0.000 1.005 92 G CA 0.194 45.332 45.100 0.064 0.000 0.713 92 G HN 0.615 nan 8.290 nan 0.000 0.515 93 G N -2.486 106.338 108.800 0.041 0.000 3.134 93 G HA2 0.564 4.524 3.960 -0.001 0.000 0.195 93 G HA3 0.564 4.524 3.960 -0.001 0.000 0.195 93 G C 1.294 176.289 174.900 0.158 0.000 1.054 93 G CA 1.138 46.271 45.100 0.055 0.000 0.828 93 G HN 2.664 nan 8.290 nan 0.000 0.462 94 G N -0.815 108.040 108.800 0.092 0.000 2.341 94 G HA2 0.496 4.456 3.960 -0.001 0.000 0.293 94 G HA3 0.496 4.456 3.960 -0.001 0.000 0.293 94 G C -1.038 173.812 174.900 -0.083 0.000 1.298 94 G CA -0.471 44.667 45.100 0.063 0.000 0.868 94 G HN 0.881 nan 8.290 nan 0.000 0.540 95 L N 1.206 122.353 121.223 -0.126 0.000 2.477 95 L HA 0.243 4.583 4.340 -0.001 0.000 0.272 95 L C 0.768 177.453 176.870 -0.308 0.000 1.157 95 L CA 0.057 54.763 54.840 -0.224 0.000 0.889 95 L CB 0.336 42.305 42.059 -0.151 0.000 1.158 95 L HN 0.457 nan 8.230 nan 0.000 0.473 96 E N 2.143 122.116 120.200 -0.378 0.000 2.313 96 E HA 0.166 4.516 4.350 -0.001 0.000 0.276 96 E C -0.029 176.335 176.600 -0.394 0.000 1.031 96 E CA -0.399 55.805 56.400 -0.328 0.000 0.857 96 E CB 1.167 30.772 29.700 -0.158 0.000 1.040 96 E HN 0.684 nan 8.360 nan 0.000 0.408 97 S N 2.673 118.001 115.700 -0.620 0.000 2.614 97 S HA 0.036 4.505 4.470 -0.001 0.000 0.265 97 S C 0.413 174.870 174.600 -0.239 0.000 1.303 97 S CA -0.519 57.308 58.200 -0.621 0.000 1.000 97 S CB 1.024 63.586 63.200 -1.063 0.000 0.935 97 S HN 0.724 nan 8.310 nan 0.000 0.551 98 Q N -1.093 118.634 119.800 -0.121 0.000 2.489 98 Q HA -0.148 4.191 4.340 -0.001 0.000 0.259 98 Q C -0.581 175.413 176.000 -0.011 0.000 0.934 98 Q CA 1.030 56.811 55.803 -0.037 0.000 1.131 98 Q CB -2.120 26.603 28.738 -0.024 0.000 1.472 98 Q HN 0.702 nan 8.270 nan 0.000 0.560 99 S N -0.951 114.745 115.700 -0.006 0.000 2.570 99 S HA 0.625 5.095 4.470 -0.001 0.000 0.270 99 S C -0.778 173.848 174.600 0.043 0.000 1.149 99 S CA -0.671 57.563 58.200 0.058 0.000 0.837 99 S CB 2.627 65.954 63.200 0.211 0.000 1.124 99 S HN 0.074 nan 8.310 nan 0.000 0.465 100 V N 2.247 122.197 119.914 0.061 0.000 2.398 100 V HA 0.546 4.665 4.120 -0.001 0.000 0.286 100 V C -0.257 175.891 176.094 0.089 0.000 1.026 100 V CA -0.235 62.089 62.300 0.040 0.000 0.868 100 V CB 1.589 33.418 31.823 0.010 0.000 0.982 100 V HN 0.931 nan 8.190 nan 0.000 0.443 101 T N 5.038 119.627 114.554 0.059 0.000 2.779 101 T HA 0.416 4.765 4.350 -0.001 0.000 0.280 101 T C -0.450 174.237 174.700 -0.022 0.000 0.987 101 T CA -0.400 61.724 62.100 0.040 0.000 0.966 101 T CB 1.341 70.193 68.868 -0.028 0.000 0.933 101 T HN 0.818 nan 8.240 nan 0.000 0.442 102 E N 2.769 122.914 120.200 -0.092 0.000 2.183 102 E HA 0.486 4.836 4.350 -0.001 0.000 0.271 102 E C -1.448 175.016 176.600 -0.226 0.000 0.919 102 E CA -0.742 55.618 56.400 -0.066 0.000 0.781 102 E CB 0.856 30.551 29.700 -0.008 0.000 1.140 102 E HN 0.441 nan 8.360 nan 0.000 0.402 103 F N 2.805 122.792 119.950 0.062 0.000 2.403 103 F HA 0.525 5.052 4.527 -0.001 0.000 0.355 103 F C 0.223 176.025 175.800 0.004 0.000 1.119 103 F CA -0.469 57.562 58.000 0.051 0.000 1.007 103 F CB 1.847 40.832 39.000 -0.026 0.000 1.194 103 F HN 0.502 nan 8.300 nan 0.000 0.443 104 A N 2.479 125.315 122.820 0.026 0.000 2.320 104 A HA 0.996 5.315 4.320 -0.001 0.000 0.334 104 A C -0.021 177.565 177.584 0.003 0.000 1.147 104 A CA -0.199 51.778 52.037 -0.100 0.000 0.820 104 A CB 1.342 20.045 19.000 -0.494 0.000 1.218 104 A HN 1.019 nan 8.150 nan 0.000 0.482 105 G N -1.062 107.823 108.800 0.141 0.000 2.316 105 G HA2 0.593 4.553 3.960 -0.001 0.000 0.296 105 G HA3 0.593 4.553 3.960 -0.001 0.000 0.296 105 G C -0.500 174.538 174.900 0.230 0.000 1.399 105 G CA 0.011 45.273 45.100 0.271 0.000 0.833 105 G HN 1.929 nan 8.290 nan 0.000 0.565 106 V N -1.252 118.796 119.914 0.224 0.000 3.319 106 V HA 0.690 4.809 4.120 -0.001 0.000 0.303 106 V C 0.887 177.101 176.094 0.200 0.000 1.094 106 V CA -0.761 61.664 62.300 0.208 0.000 1.106 106 V CB 0.634 32.564 31.823 0.177 0.000 1.099 106 V HN 0.890 nan 8.190 nan 0.000 0.476 107 F N 1.878 121.881 119.950 0.089 0.000 2.602 107 F HA 0.485 5.011 4.527 -0.001 0.000 0.367 107 F C 1.496 177.333 175.800 0.062 0.000 1.126 107 F CA 1.690 59.734 58.000 0.074 0.000 1.321 107 F CB 0.476 39.513 39.000 0.062 0.000 1.094 107 F HN 1.184 nan 8.300 nan 0.000 0.594 108 G N 2.261 110.980 108.800 -0.134 0.000 2.162 108 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.260 108 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.260 108 G C 1.045 175.938 174.900 -0.010 0.000 0.976 108 G CA 0.747 45.829 45.100 -0.029 0.000 0.655 108 G HN 1.072 nan 8.290 nan 0.000 0.533 109 S N -0.928 114.775 115.700 0.005 0.000 2.489 109 S HA 0.407 4.876 4.470 -0.001 0.000 0.228 109 S C 2.050 176.676 174.600 0.043 0.000 0.995 109 S CA 1.380 59.604 58.200 0.040 0.000 0.934 109 S CB 0.312 63.573 63.200 0.101 0.000 0.771 109 S HN 2.317 nan 8.310 nan 0.000 0.522 110 G N 1.023 109.827 108.800 0.007 0.000 2.183 110 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.168 110 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.168 110 G C 0.672 175.557 174.900 -0.026 0.000 1.008 110 G CA 0.092 45.208 45.100 0.027 0.000 0.677 110 G HN 0.430 nan 8.290 nan 0.000 0.498 111 K N -0.028 120.349 120.400 -0.038 0.000 2.009 111 K HA -0.058 4.261 4.320 -0.001 0.000 0.210 111 K C 2.465 179.030 176.600 -0.058 0.000 1.049 111 K CA 1.889 58.142 56.287 -0.057 0.000 0.929 111 K CB -0.332 32.171 32.500 0.006 0.000 0.714 111 K HN 0.264 nan 8.250 nan 0.000 0.440 112 T N 1.531 116.074 114.554 -0.019 0.000 2.867 112 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 112 T C 1.821 176.609 174.700 0.148 0.000 1.057 112 T CA 0.950 63.111 62.100 0.102 0.000 1.136 112 T CB -0.056 68.862 68.868 0.083 0.000 0.874 112 T HN 0.169 nan 8.240 nan 0.000 0.466 113 Q N 0.761 120.561 119.800 -0.000 0.000 2.084 113 Q HA 0.043 4.383 4.340 -0.001 0.000 0.202 113 Q C 2.405 178.399 176.000 -0.010 0.000 0.978 113 Q CA 1.175 56.966 55.803 -0.020 0.000 0.844 113 Q CB -0.604 28.113 28.738 -0.036 0.000 0.898 113 Q HN 0.542 nan 8.270 nan 0.000 0.426 114 I N 0.201 120.693 120.570 -0.130 0.000 2.286 114 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 114 I C 2.134 178.151 176.117 -0.167 0.000 1.115 114 I CA 0.756 61.886 61.300 -0.283 0.000 1.392 114 I CB -0.241 37.349 38.000 -0.682 0.000 1.065 114 I HN 0.178 nan 8.210 nan 0.000 0.418 115 M N -0.231 119.328 119.600 -0.068 0.000 2.086 115 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 115 M C 2.346 178.721 176.300 0.125 0.000 1.067 115 M CA 1.952 57.232 55.300 -0.033 0.000 1.116 115 M CB -1.650 30.891 32.600 -0.098 0.000 1.348 115 M HN 0.225 nan 8.290 nan 0.000 0.407 116 H N -0.459 118.709 119.070 0.163 0.000 2.321 116 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 116 H C 2.146 177.522 175.328 0.079 0.000 1.087 116 H CA 1.968 58.118 56.048 0.170 0.000 1.319 116 H CB -0.288 29.503 29.762 0.048 0.000 1.379 116 H HN 0.325 nan 8.280 nan 0.000 0.501 117 Q N 0.352 120.238 119.800 0.144 0.000 2.135 117 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 117 Q C 2.220 178.256 176.000 0.061 0.000 0.981 117 Q CA 1.878 57.723 55.803 0.071 0.000 0.856 117 Q CB -0.149 28.586 28.738 -0.005 0.000 0.902 117 Q HN 0.318 nan 8.270 nan 0.000 0.425 118 S N -1.036 114.681 115.700 0.029 0.000 2.368 118 S HA -0.148 4.322 4.470 -0.001 0.000 0.224 118 S C 2.021 176.666 174.600 0.075 0.000 1.029 118 S CA 1.063 59.281 58.200 0.029 0.000 0.988 118 S CB -0.551 62.640 63.200 -0.015 0.000 0.838 118 S HN 0.558 nan 8.310 nan 0.000 0.462 119 C N 1.054 120.410 119.300 0.095 0.000 2.425 119 C HA -0.006 4.453 4.460 -0.001 0.000 0.277 119 C C 2.640 177.683 174.990 0.088 0.000 1.280 119 C CA 0.371 59.454 59.018 0.108 0.000 1.744 119 C CB -1.290 26.547 27.740 0.161 0.000 1.989 119 C HN 0.399 nan 8.230 nan 0.000 0.491 120 V N 1.712 121.681 119.914 0.092 0.000 2.307 120 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 120 V C 2.156 178.292 176.094 0.070 0.000 1.045 120 V CA 2.039 64.381 62.300 0.071 0.000 1.024 120 V CB -0.684 31.187 31.823 0.080 0.000 0.651 120 V HN 0.486 nan 8.190 nan 0.000 0.449 121 N N 0.172 118.950 118.700 0.129 0.000 2.223 121 N HA -0.117 4.622 4.740 -0.001 0.000 0.185 121 N C 1.739 177.336 175.510 0.146 0.000 1.016 121 N CA 0.984 54.170 53.050 0.226 0.000 0.863 121 N CB -0.503 38.182 38.487 0.331 0.000 0.983 121 N HN 0.348 nan 8.380 nan 0.000 0.429 122 L N 0.675 121.960 121.223 0.104 0.000 2.187 122 L HA -0.154 4.186 4.340 -0.001 0.000 0.213 122 L C 1.056 177.929 176.870 0.006 0.000 1.100 122 L CA 1.283 56.167 54.840 0.073 0.000 0.765 122 L CB -0.058 42.047 42.059 0.078 0.000 0.904 122 L HN 0.215 nan 8.230 nan 0.000 0.437 123 Q N -0.705 119.089 119.800 -0.010 0.000 2.365 123 Q HA 0.060 4.400 4.340 -0.001 0.000 0.203 123 Q C 0.139 176.083 176.000 -0.094 0.000 0.929 123 Q CA 0.135 55.908 55.803 -0.049 0.000 0.948 123 Q CB -0.270 28.442 28.738 -0.044 0.000 1.043 123 Q HN 0.303 nan 8.270 nan 0.000 0.505 124 N N 1.299 119.920 118.700 -0.131 0.000 2.558 124 N HA 0.162 4.902 4.740 -0.001 0.000 0.242 124 N C -2.167 173.253 175.510 -0.151 0.000 0.979 124 N CA -2.083 50.815 53.050 -0.253 0.000 0.931 124 N CB 1.640 39.744 38.487 -0.637 0.000 1.122 124 N HN -0.209 nan 8.380 nan 0.000 0.508 125 P HA -0.162 nan 4.420 nan 0.000 0.218 125 P C 0.225 177.543 177.300 0.031 0.000 1.152 125 P CA 1.467 64.551 63.100 -0.027 0.000 0.857 125 P CB 0.328 32.016 31.700 -0.021 0.000 0.787 126 E N -2.083 118.128 120.200 0.019 0.000 2.511 126 E HA -0.016 4.333 4.350 -0.001 0.000 0.196 126 E C 1.154 177.956 176.600 0.337 0.000 1.066 126 E CA 0.241 56.730 56.400 0.149 0.000 0.871 126 E CB -0.460 29.318 29.700 0.129 0.000 0.863 126 E HN 0.421 nan 8.360 nan 0.000 0.520 127 F N 0.308 120.192 119.950 -0.110 0.000 2.727 127 F HA 0.133 4.660 4.527 -0.000 0.000 0.302 127 F C 0.146 175.580 175.800 -0.609 0.000 1.097 127 F CA -0.611 57.196 58.000 -0.322 0.000 1.330 127 F CB 0.671 39.577 39.000 -0.157 0.000 1.084 127 F HN -0.063 nan 8.300 nan 0.000 0.578 128 L N 0.898 122.017 121.223 -0.173 0.000 2.280 128 L HA 0.294 4.633 4.340 -0.001 0.000 0.287 128 L C -0.804 176.110 176.870 0.073 0.000 1.023 128 L CA -0.308 54.504 54.840 -0.047 0.000 0.819 128 L CB 0.435 42.510 42.059 0.026 0.000 1.212 128 L HN -0.155 nan 8.230 nan 0.000 0.420 129 F N 4.583 124.754 119.950 0.368 0.000 2.405 129 F HA 0.630 5.156 4.527 -0.001 0.000 0.355 129 F C 0.038 176.052 175.800 0.356 0.000 1.121 129 F CA -1.137 56.999 58.000 0.227 0.000 1.112 129 F CB 0.368 39.450 39.000 0.137 0.000 1.126 129 F HN 0.406 nan 8.300 nan 0.000 0.481 130 Y N -0.957 119.535 120.300 0.321 0.000 2.638 130 Y HA 0.529 5.078 4.550 -0.001 0.000 0.335 130 Y C -1.431 174.567 175.900 0.163 0.000 1.155 130 Y CA -1.762 56.486 58.100 0.246 0.000 1.046 130 Y CB 1.011 39.604 38.460 0.222 0.000 1.303 130 Y HN 0.394 nan 8.280 nan 0.000 0.460 131 D N 1.456 122.028 120.400 0.286 0.000 2.313 131 D HA 0.168 4.807 4.640 -0.001 0.000 0.239 131 D C 0.185 176.639 176.300 0.256 0.000 1.142 131 D CA -0.072 54.025 54.000 0.161 0.000 0.847 131 D CB 1.524 42.409 40.800 0.143 0.000 1.082 131 D HN 0.722 nan 8.370 nan 0.000 0.480 132 E N 2.368 122.659 120.200 0.151 0.000 2.267 132 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 132 E C 1.224 177.921 176.600 0.162 0.000 0.998 132 E CA 0.856 57.386 56.400 0.216 0.000 0.830 132 E CB 0.123 29.883 29.700 0.100 0.000 0.751 132 E HN 0.517 nan 8.360 nan 0.000 0.491 133 E N -0.732 119.539 120.200 0.117 0.000 2.435 133 E HA 0.102 4.452 4.350 -0.001 0.000 0.195 133 E C 1.386 178.041 176.600 0.092 0.000 1.029 133 E CA 0.800 57.252 56.400 0.087 0.000 0.865 133 E CB 0.152 29.890 29.700 0.064 0.000 0.833 133 E HN 0.251 nan 8.360 nan 0.000 0.510 134 A N -0.704 122.189 122.820 0.122 0.000 2.192 134 A HA 0.289 4.609 4.320 -0.001 0.000 0.208 134 A C 0.148 177.798 177.584 0.110 0.000 1.220 134 A CA -0.072 52.030 52.037 0.109 0.000 0.900 134 A CB 0.979 20.047 19.000 0.115 0.000 0.937 134 A HN 0.037 nan 8.150 nan 0.000 0.487 135 V N 2.038 122.039 119.914 0.145 0.000 2.443 135 V HA 0.389 4.509 4.120 -0.001 0.000 0.293 135 V C 0.114 176.217 176.094 0.013 0.000 1.021 135 V CA -0.454 61.872 62.300 0.043 0.000 0.848 135 V CB 1.348 33.166 31.823 -0.008 0.000 0.998 135 V HN 0.490 nan 8.190 nan 0.000 0.424 136 S N 4.188 119.866 115.700 -0.037 0.000 2.592 136 S HA 0.327 4.796 4.470 -0.001 0.000 0.271 136 S C 0.960 175.503 174.600 -0.096 0.000 1.326 136 S CA -0.516 57.677 58.200 -0.011 0.000 1.024 136 S CB 1.119 64.313 63.200 -0.009 0.000 0.921 136 S HN 0.664 nan 8.310 nan 0.000 0.527 137 K N 1.755 122.155 120.400 0.001 0.000 2.152 137 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 137 K C 2.178 178.720 176.600 -0.097 0.000 1.048 137 K CA 1.427 57.704 56.287 -0.016 0.000 0.933 137 K CB -0.855 31.678 32.500 0.054 0.000 0.721 137 K HN 0.859 nan 8.250 nan 0.000 0.447 138 G N 1.104 109.860 108.800 -0.073 0.000 2.443 138 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 138 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 138 G C 1.279 176.109 174.900 -0.116 0.000 1.131 138 G CA 0.551 45.605 45.100 -0.076 0.000 0.775 138 G HN 0.402 nan 8.290 nan 0.000 0.547 139 E N 0.347 120.453 120.200 -0.156 0.000 2.150 139 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 139 E C 2.142 178.578 176.600 -0.273 0.000 0.985 139 E CA 1.272 57.565 56.400 -0.178 0.000 0.814 139 E CB 0.017 29.611 29.700 -0.176 0.000 0.752 139 E HN 0.386 nan 8.360 nan 0.000 0.466 140 V N -1.860 117.819 119.914 -0.392 0.000 3.271 140 V HA 0.511 4.631 4.120 -0.001 0.000 0.327 140 V C 0.439 176.359 176.094 -0.290 0.000 1.389 140 V CA -0.083 61.931 62.300 -0.476 0.000 1.156 140 V CB 0.005 31.375 31.823 -0.755 0.000 1.103 140 V HN 0.219 nan 8.190 nan 0.000 0.453 141 A N 0.070 122.776 122.820 -0.191 0.000 2.388 141 A HA 0.526 4.845 4.320 -0.001 0.000 0.257 141 A C 0.732 178.256 177.584 -0.100 0.000 1.095 141 A CA 0.118 52.082 52.037 -0.121 0.000 0.791 141 A CB 0.353 19.302 19.000 -0.084 0.000 1.029 141 A HN 0.727 nan 8.150 nan 0.000 0.489 142 Q N -0.424 119.328 119.800 -0.081 0.000 2.451 142 Q HA -0.125 4.215 4.340 -0.001 0.000 0.305 142 Q C -2.151 173.811 176.000 -0.064 0.000 1.345 142 Q CA 0.559 56.325 55.803 -0.063 0.000 0.854 142 Q CB -1.206 27.504 28.738 -0.047 0.000 1.162 142 Q HN 0.727 nan 8.270 nan 0.000 0.440 143 P HA 0.087 nan 4.420 nan 0.000 0.271 143 P C -0.588 176.696 177.300 -0.026 0.000 1.218 143 P CA 0.359 63.415 63.100 -0.072 0.000 0.780 143 P CB 0.905 32.530 31.700 -0.125 0.000 0.901 144 K N 0.778 121.187 120.400 0.016 0.000 2.443 144 K HA 0.757 5.077 4.320 -0.001 0.000 0.251 144 K C -0.776 175.877 176.600 0.088 0.000 0.972 144 K CA -0.943 55.373 56.287 0.047 0.000 0.833 144 K CB 2.635 35.205 32.500 0.117 0.000 1.317 144 K HN 0.507 nan 8.250 nan 0.000 0.441 145 A N 1.180 124.053 122.820 0.088 0.000 2.356 145 A HA 0.718 5.038 4.320 -0.001 0.000 0.323 145 A C -1.105 176.570 177.584 0.151 0.000 1.119 145 A CA -0.659 51.440 52.037 0.104 0.000 0.790 145 A CB 1.397 20.447 19.000 0.082 0.000 1.273 145 A HN 0.344 nan 8.150 nan 0.000 0.452 146 V N 1.267 121.248 119.914 0.111 0.000 2.540 146 V HA 0.364 4.483 4.120 -0.001 0.000 0.302 146 V C -1.369 174.756 176.094 0.053 0.000 1.035 146 V CA -0.299 62.059 62.300 0.097 0.000 0.873 146 V CB 1.476 33.320 31.823 0.034 0.000 0.992 146 V HN 0.808 nan 8.190 nan 0.000 0.428 147 Y N 5.430 125.649 120.300 -0.136 0.000 2.376 147 Y HA 0.591 5.141 4.550 -0.001 0.000 0.326 147 Y C -0.164 175.605 175.900 -0.218 0.000 0.970 147 Y CA -0.716 57.278 58.100 -0.176 0.000 1.248 147 Y CB 1.239 39.530 38.460 -0.283 0.000 1.117 147 Y HN 0.544 nan 8.280 nan 0.000 0.476 148 I N 5.690 126.269 120.570 0.016 0.000 2.291 148 I HA 0.106 4.276 4.170 -0.001 0.000 0.292 148 I C -0.597 175.575 176.117 0.091 0.000 1.064 148 I CA -0.142 61.146 61.300 -0.021 0.000 1.269 148 I CB 0.547 38.557 38.000 0.017 0.000 1.418 148 I HN 0.576 nan 8.210 nan 0.000 0.485 149 D N 4.588 125.049 120.400 0.102 0.000 2.373 149 D HA 0.162 4.801 4.640 -0.001 0.000 0.227 149 D C 0.657 176.973 176.300 0.026 0.000 1.091 149 D CA -0.107 53.990 54.000 0.161 0.000 0.840 149 D CB 1.458 42.325 40.800 0.113 0.000 1.060 149 D HN 0.366 nan 8.370 nan 0.000 0.502 150 T N 2.665 117.255 114.554 0.061 0.000 3.044 150 T HA 0.027 4.377 4.350 -0.001 0.000 0.250 150 T C 1.005 175.718 174.700 0.023 0.000 1.081 150 T CA 0.429 62.543 62.100 0.022 0.000 1.040 150 T CB 0.312 69.221 68.868 0.068 0.000 0.962 150 T HN 0.376 nan 8.240 nan 0.000 0.506 151 E N 0.059 120.298 120.200 0.066 0.000 2.447 151 E HA 0.251 4.601 4.350 -0.001 0.000 0.204 151 E C 1.436 178.083 176.600 0.077 0.000 0.977 151 E CA 0.438 56.892 56.400 0.091 0.000 0.950 151 E CB 0.544 30.326 29.700 0.137 0.000 0.975 151 E HN 0.422 nan 8.360 nan 0.000 0.496 152 G N 2.299 111.128 108.800 0.049 0.000 2.137 152 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.237 152 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.237 152 G C 0.852 175.810 174.900 0.096 0.000 1.002 152 G CA 0.880 46.010 45.100 0.050 0.000 0.702 152 G HN 0.314 nan 8.290 nan 0.000 0.515 153 T N -2.237 112.397 114.554 0.134 0.000 3.134 153 T HA 0.502 4.851 4.350 -0.001 0.000 0.260 153 T C 0.629 175.434 174.700 0.174 0.000 1.027 153 T CA -0.163 62.018 62.100 0.135 0.000 0.913 153 T CB 0.214 69.158 68.868 0.127 0.000 1.046 153 T HN 0.745 nan 8.240 nan 0.000 0.553 154 F N 3.451 123.390 119.950 -0.020 0.000 2.538 154 F HA 0.484 5.011 4.527 -0.001 0.000 0.371 154 F C 0.201 176.014 175.800 0.023 0.000 1.087 154 F CA -0.916 57.002 58.000 -0.137 0.000 1.250 154 F CB 0.485 39.193 39.000 -0.486 0.000 1.110 154 F HN -0.099 nan 8.300 nan 0.000 0.570 155 R N 7.956 128.132 120.500 -0.540 0.000 2.468 155 R HA 0.218 4.558 4.340 -0.001 0.000 0.302 155 R C -2.107 173.801 176.300 -0.653 0.000 1.041 155 R CA -1.764 54.058 56.100 -0.464 0.000 0.899 155 R CB 1.383 31.498 30.300 -0.309 0.000 1.167 155 R HN 0.396 nan 8.270 nan 0.000 0.483 156 P HA -0.130 nan 4.420 nan 0.000 0.220 156 P C 0.341 177.534 177.300 -0.179 0.000 1.148 156 P CA 1.152 64.071 63.100 -0.301 0.000 0.803 156 P CB 0.619 32.288 31.700 -0.053 0.000 0.782 157 E N -0.047 120.059 120.200 -0.157 0.000 2.077 157 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 157 E C 2.271 178.805 176.600 -0.110 0.000 0.989 157 E CA 1.099 57.435 56.400 -0.106 0.000 0.800 157 E CB -0.575 29.070 29.700 -0.092 0.000 0.746 157 E HN 0.053 nan 8.360 nan 0.000 0.452 158 R N 0.579 120.979 120.500 -0.167 0.000 2.090 158 R HA -0.021 4.318 4.340 -0.001 0.000 0.228 158 R C 1.902 178.157 176.300 -0.075 0.000 1.110 158 R CA 0.920 56.926 56.100 -0.156 0.000 0.973 158 R CB -0.364 29.741 30.300 -0.325 0.000 0.869 158 R HN 0.121 nan 8.270 nan 0.000 0.440 159 I N 0.415 120.945 120.570 -0.067 0.000 2.127 159 I HA -0.281 3.889 4.170 -0.001 0.000 0.241 159 I C 1.992 178.104 176.117 -0.008 0.000 1.075 159 I CA 1.448 62.746 61.300 -0.003 0.000 1.334 159 I CB -0.863 37.124 38.000 -0.021 0.000 1.040 159 I HN 0.221 nan 8.210 nan 0.000 0.405 160 M N -0.115 119.465 119.600 -0.033 0.000 2.080 160 M HA -0.251 4.229 4.480 -0.001 0.000 0.260 160 M C 2.255 178.539 176.300 -0.026 0.000 1.068 160 M CA 1.655 56.936 55.300 -0.031 0.000 1.109 160 M CB -1.419 31.156 32.600 -0.041 0.000 1.342 160 M HN 0.377 nan 8.290 nan 0.000 0.405 161 Q N 0.087 119.879 119.800 -0.013 0.000 2.050 161 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 161 Q C 2.086 178.147 176.000 0.102 0.000 0.980 161 Q CA 1.499 57.319 55.803 0.030 0.000 0.840 161 Q CB -0.009 28.760 28.738 0.052 0.000 0.898 161 Q HN 0.467 nan 8.270 nan 0.000 0.424 162 M N -0.140 119.509 119.600 0.080 0.000 2.159 162 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 162 M C 2.281 178.631 176.300 0.083 0.000 1.063 162 M CA 1.477 56.839 55.300 0.103 0.000 1.110 162 M CB -0.220 32.424 32.600 0.073 0.000 1.374 162 M HN 0.357 nan 8.290 nan 0.000 0.411 163 A N -0.044 122.797 122.820 0.035 0.000 1.873 163 A HA -0.197 4.123 4.320 -0.001 0.000 0.215 163 A C 1.929 179.500 177.584 -0.022 0.000 1.186 163 A CA 2.007 54.046 52.037 0.004 0.000 0.616 163 A CB -0.653 18.339 19.000 -0.013 0.000 0.823 163 A HN 0.431 nan 8.150 nan 0.000 0.442 164 E N -0.013 120.153 120.200 -0.057 0.000 2.038 164 E HA -0.230 4.120 4.350 -0.001 0.000 0.195 164 E C 1.837 178.345 176.600 -0.154 0.000 1.000 164 E CA 1.821 58.139 56.400 -0.137 0.000 0.803 164 E CB -0.483 29.081 29.700 -0.228 0.000 0.750 164 E HN 0.708 nan 8.360 nan 0.000 0.448 165 H N -0.975 118.091 119.070 -0.005 0.000 2.521 165 H HA 0.066 4.621 4.556 -0.001 0.000 0.286 165 H C 1.380 176.714 175.328 0.010 0.000 1.034 165 H CA 1.177 57.227 56.048 0.004 0.000 1.278 165 H CB 0.044 29.813 29.762 0.011 0.000 1.386 165 H HN 0.304 nan 8.280 nan 0.000 0.567 166 A N -0.166 122.709 122.820 0.092 0.000 2.275 166 A HA 0.327 4.646 4.320 -0.001 0.000 0.212 166 A C 1.879 179.448 177.584 -0.026 0.000 1.201 166 A CA 0.737 52.799 52.037 0.042 0.000 0.843 166 A CB -0.036 18.975 19.000 0.019 0.000 0.873 166 A HN 0.418 nan 8.150 nan 0.000 0.492 167 G N -0.074 108.709 108.800 -0.028 0.000 2.176 167 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.252 167 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.252 167 G C 0.195 175.054 174.900 -0.068 0.000 1.024 167 G CA 0.550 45.620 45.100 -0.049 0.000 0.755 167 G HN 1.424 nan 8.290 nan 0.000 0.507 168 I N -2.373 118.155 120.570 -0.070 0.000 3.023 168 I HA 0.808 4.978 4.170 -0.001 0.000 0.312 168 I C -0.511 175.570 176.117 -0.060 0.000 1.056 168 I CA -1.302 59.953 61.300 -0.075 0.000 1.033 168 I CB 1.998 39.940 38.000 -0.097 0.000 1.233 168 I HN -0.049 nan 8.210 nan 0.000 0.462 169 D N 2.847 123.213 120.400 -0.056 0.000 2.343 169 D HA 0.327 4.967 4.640 -0.001 0.000 0.255 169 D C 1.194 177.469 176.300 -0.043 0.000 1.187 169 D CA 0.495 54.466 54.000 -0.049 0.000 0.875 169 D CB 1.751 42.523 40.800 -0.046 0.000 1.136 169 D HN 0.733 nan 8.370 nan 0.000 0.469 170 G N 2.965 111.741 108.800 -0.040 0.000 2.446 170 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.217 170 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.217 170 G C 1.333 176.216 174.900 -0.028 0.000 1.168 170 G CA 0.728 45.809 45.100 -0.031 0.000 0.771 170 G HN 0.532 nan 8.290 nan 0.000 0.551 171 Q N 0.329 120.110 119.800 -0.033 0.000 2.181 171 Q HA -0.070 4.269 4.340 -0.001 0.000 0.205 171 Q C 2.563 178.538 176.000 -0.042 0.000 0.980 171 Q CA 2.049 57.832 55.803 -0.034 0.000 0.862 171 Q CB -0.774 27.943 28.738 -0.035 0.000 0.905 171 Q HN 0.419 nan 8.270 nan 0.000 0.429 172 T N -0.657 113.870 114.554 -0.044 0.000 2.821 172 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 172 T C 1.719 176.387 174.700 -0.054 0.000 1.046 172 T CA 1.265 63.334 62.100 -0.052 0.000 1.139 172 T CB -0.228 68.610 68.868 -0.050 0.000 0.871 172 T HN 0.104 nan 8.240 nan 0.000 0.454 173 V N 1.440 121.332 119.914 -0.037 0.000 2.270 173 V HA -0.097 4.022 4.120 -0.001 0.000 0.245 173 V C 2.466 178.542 176.094 -0.031 0.000 1.043 173 V CA 1.157 63.443 62.300 -0.023 0.000 1.014 173 V CB -0.645 31.181 31.823 0.005 0.000 0.645 173 V HN 0.310 nan 8.190 nan 0.000 0.447 174 L N 0.255 121.467 121.223 -0.019 0.000 2.042 174 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 174 L C 2.159 178.966 176.870 -0.106 0.000 1.076 174 L CA 1.894 56.721 54.840 -0.022 0.000 0.749 174 L CB -1.403 40.657 42.059 0.001 0.000 0.893 174 L HN 0.359 nan 8.230 nan 0.000 0.432 175 D N -0.645 119.689 120.400 -0.111 0.000 2.218 175 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 175 D C 1.237 177.390 176.300 -0.245 0.000 0.976 175 D CA 0.984 54.890 54.000 -0.156 0.000 0.853 175 D CB -0.177 40.559 40.800 -0.108 0.000 0.939 175 D HN 0.443 nan 8.370 nan 0.000 0.481 176 N N -1.202 117.371 118.700 -0.213 0.000 2.275 176 N HA 0.099 4.838 4.740 -0.001 0.000 0.236 176 N C -0.921 174.437 175.510 -0.253 0.000 1.154 176 N CA 0.035 52.942 53.050 -0.239 0.000 0.866 176 N CB 1.123 39.535 38.487 -0.123 0.000 1.093 176 N HN -0.179 nan 8.380 nan 0.000 0.515 177 T N 0.414 114.784 114.554 -0.306 0.000 2.840 177 T HA 0.367 4.716 4.350 -0.001 0.000 0.287 177 T C -0.804 173.680 174.700 -0.360 0.000 0.991 177 T CA -0.464 61.506 62.100 -0.217 0.000 0.964 177 T CB 0.745 69.564 68.868 -0.082 0.000 0.954 177 T HN -0.055 nan 8.240 nan 0.000 0.438 178 F N 2.210 122.084 119.950 -0.128 0.000 2.411 178 F HA 0.555 5.081 4.527 -0.001 0.000 0.350 178 F C 0.283 175.923 175.800 -0.266 0.000 1.114 178 F CA -0.809 57.087 58.000 -0.173 0.000 1.135 178 F CB 1.122 40.042 39.000 -0.135 0.000 1.120 178 F HN 0.168 nan 8.300 nan 0.000 0.495 179 V N 3.044 122.833 119.914 -0.209 0.000 2.495 179 V HA 0.773 4.892 4.120 -0.001 0.000 0.298 179 V C -0.342 175.539 176.094 -0.356 0.000 1.031 179 V CA -0.890 61.165 62.300 -0.407 0.000 0.871 179 V CB 1.560 32.892 31.823 -0.819 0.000 0.988 179 V HN 0.853 nan 8.190 nan 0.000 0.432 180 A N 4.278 126.830 122.820 -0.446 0.000 2.311 180 A HA 0.795 5.114 4.320 -0.001 0.000 0.306 180 A C -0.392 176.858 177.584 -0.556 0.000 1.189 180 A CA -0.762 50.807 52.037 -0.779 0.000 0.791 180 A CB 0.927 18.937 19.000 -1.650 0.000 1.172 180 A HN 0.743 nan 8.150 nan 0.000 0.481 181 R N 2.363 122.664 120.500 -0.332 0.000 2.216 181 R HA 0.580 4.919 4.340 -0.001 0.000 0.332 181 R C -0.227 176.009 176.300 -0.105 0.000 1.056 181 R CA 0.357 56.321 56.100 -0.227 0.000 0.901 181 R CB 0.337 30.516 30.300 -0.202 0.000 1.039 181 R HN 0.827 nan 8.270 nan 0.000 0.456 182 A N 4.788 127.552 122.820 -0.093 0.000 2.288 182 A HA 0.379 4.698 4.320 -0.001 0.000 0.320 182 A C -0.788 176.709 177.584 -0.146 0.000 1.217 182 A CA -0.611 51.485 52.037 0.098 0.000 0.840 182 A CB 0.444 19.579 19.000 0.225 0.000 1.179 182 A HN 0.903 nan 8.150 nan 0.000 0.504 183 Y N 1.703 122.054 120.300 0.085 0.000 2.462 183 Y HA 0.132 4.682 4.550 -0.001 0.000 0.261 183 Y C 1.095 176.989 175.900 -0.010 0.000 1.146 183 Y CA 0.509 58.631 58.100 0.037 0.000 1.283 183 Y CB 0.275 38.752 38.460 0.028 0.000 1.090 183 Y HN 0.856 nan 8.280 nan 0.000 0.526 184 N N -2.329 116.414 118.700 0.073 0.000 3.020 184 N HA 0.073 4.813 4.740 -0.001 0.000 0.248 184 N C 0.277 175.700 175.510 -0.144 0.000 1.480 184 N CA 0.128 53.153 53.050 -0.041 0.000 0.874 184 N CB 1.082 39.545 38.487 -0.039 0.000 1.433 184 N HN -0.082 nan 8.380 nan 0.000 0.530 185 S N -0.607 114.917 115.700 -0.294 0.000 2.423 185 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 185 S C 0.810 175.218 174.600 -0.320 0.000 1.014 185 S CA 1.238 59.124 58.200 -0.524 0.000 0.965 185 S CB -0.385 62.187 63.200 -1.047 0.000 0.785 185 S HN 0.513 nan 8.310 nan 0.000 0.495 186 D N 1.859 122.147 120.400 -0.187 0.000 2.097 186 D HA -0.023 4.616 4.640 -0.001 0.000 0.195 186 D C 2.002 178.213 176.300 -0.147 0.000 0.989 186 D CA 1.359 55.283 54.000 -0.127 0.000 0.827 186 D CB -0.347 40.401 40.800 -0.088 0.000 0.966 186 D HN 0.444 nan 8.370 nan 0.000 0.456 187 M N 0.342 119.858 119.600 -0.140 0.000 2.132 187 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 187 M C 2.351 178.588 176.300 -0.104 0.000 1.065 187 M CA 1.163 56.338 55.300 -0.207 0.000 1.122 187 M CB -0.247 32.305 32.600 -0.081 0.000 1.365 187 M HN -0.016 nan 8.290 nan 0.000 0.411 188 Q N 0.730 120.522 119.800 -0.014 0.000 2.096 188 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 188 Q C 1.951 177.954 176.000 0.006 0.000 0.982 188 Q CA 1.688 57.527 55.803 0.060 0.000 0.850 188 Q CB -0.028 28.670 28.738 -0.067 0.000 0.901 188 Q HN 0.526 nan 8.270 nan 0.000 0.422 189 M N -0.205 119.305 119.600 -0.151 0.000 2.200 189 M HA -0.126 4.353 4.480 -0.001 0.000 0.265 189 M C 2.125 178.446 176.300 0.035 0.000 1.066 189 M CA 0.690 55.945 55.300 -0.074 0.000 1.127 189 M CB -0.139 32.415 32.600 -0.077 0.000 1.379 189 M HN 0.283 nan 8.290 nan 0.000 0.420 190 L N 0.060 121.246 121.223 -0.063 0.000 2.056 190 L HA -0.077 4.262 4.340 -0.001 0.000 0.207 190 L C 1.979 178.818 176.870 -0.052 0.000 1.078 190 L CA 1.910 56.689 54.840 -0.102 0.000 0.749 190 L CB -0.798 41.124 42.059 -0.227 0.000 0.901 190 L HN 0.155 nan 8.230 nan 0.000 0.433 191 F N -0.282 119.673 119.950 0.007 0.000 2.126 191 F HA -0.268 4.259 4.527 -0.001 0.000 0.299 191 F C 2.483 178.294 175.800 0.019 0.000 1.096 191 F CA 1.047 59.049 58.000 0.003 0.000 1.255 191 F CB -0.568 38.435 39.000 0.005 0.000 0.997 191 F HN 0.241 nan 8.300 nan 0.000 0.479 192 A N -0.057 122.926 122.820 0.271 0.000 1.933 192 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 192 A C 1.947 179.607 177.584 0.127 0.000 1.175 192 A CA 1.780 53.939 52.037 0.203 0.000 0.628 192 A CB -0.722 18.451 19.000 0.289 0.000 0.814 192 A HN 0.411 nan 8.150 nan 0.000 0.444 193 E N -0.212 120.056 120.200 0.114 0.000 2.153 193 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 193 E C 1.667 178.283 176.600 0.027 0.000 0.988 193 E CA 1.169 57.607 56.400 0.063 0.000 0.811 193 E CB -0.073 29.654 29.700 0.045 0.000 0.746 193 E HN 0.571 nan 8.360 nan 0.000 0.466 194 K N 0.189 120.610 120.400 0.034 0.000 2.486 194 K HA 0.037 4.356 4.320 -0.001 0.000 0.194 194 K C 1.661 178.230 176.600 -0.053 0.000 1.033 194 K CA 0.231 56.517 56.287 -0.002 0.000 1.004 194 K CB 0.184 32.705 32.500 0.035 0.000 0.798 194 K HN 0.169 nan 8.250 nan 0.000 0.495 195 I N 1.157 121.696 120.570 -0.051 0.000 2.361 195 I HA -0.241 3.929 4.170 -0.001 0.000 0.251 195 I C 2.304 178.285 176.117 -0.226 0.000 1.133 195 I CA 1.178 62.397 61.300 -0.135 0.000 1.413 195 I CB -0.138 37.807 38.000 -0.092 0.000 1.073 195 I HN 0.247 nan 8.210 nan 0.000 0.424 196 E N 0.889 120.984 120.200 -0.175 0.000 2.110 196 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 196 E C 1.545 178.022 176.600 -0.206 0.000 0.988 196 E CA 1.311 57.574 56.400 -0.229 0.000 0.804 196 E CB 0.058 29.734 29.700 -0.040 0.000 0.745 196 E HN 0.456 nan 8.360 nan 0.000 0.458 197 D N 0.367 120.677 120.400 -0.150 0.000 2.144 197 D HA -0.142 4.498 4.640 -0.001 0.000 0.199 197 D C 2.031 178.224 176.300 -0.178 0.000 0.984 197 D CA 0.693 54.612 54.000 -0.135 0.000 0.834 197 D CB -0.175 40.563 40.800 -0.102 0.000 0.955 197 D HN 0.224 nan 8.370 nan 0.000 0.465 198 L N 0.287 121.363 121.223 -0.245 0.000 2.093 198 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 198 L C 2.465 179.182 176.870 -0.254 0.000 1.085 198 L CA 0.639 55.290 54.840 -0.316 0.000 0.755 198 L CB -0.252 41.505 42.059 -0.504 0.000 0.904 198 L HN 0.016 nan 8.230 nan 0.000 0.435 199 I N 0.154 120.548 120.570 -0.294 0.000 2.315 199 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 199 I C 2.622 178.628 176.117 -0.184 0.000 1.117 199 I CA 1.314 62.438 61.300 -0.293 0.000 1.404 199 I CB -0.237 37.420 38.000 -0.571 0.000 1.071 199 I HN 0.426 nan 8.210 nan 0.000 0.419 200 Q N 0.885 120.589 119.800 -0.159 0.000 2.369 200 Q HA -0.131 4.208 4.340 -0.001 0.000 0.206 200 Q C 1.343 177.299 176.000 -0.073 0.000 0.963 200 Q CA 1.126 56.876 55.803 -0.089 0.000 0.894 200 Q CB -0.417 28.279 28.738 -0.071 0.000 0.965 200 Q HN 0.461 nan 8.270 nan 0.000 0.475 201 E N 0.223 120.370 120.200 -0.088 0.000 2.445 201 E HA 0.140 4.489 4.350 -0.001 0.000 0.189 201 E C 0.356 176.930 176.600 -0.044 0.000 1.069 201 E CA 0.223 56.586 56.400 -0.062 0.000 0.871 201 E CB 0.193 29.851 29.700 -0.070 0.000 0.991 201 E HN 0.627 nan 8.360 nan 0.000 0.481 202 G N 1.498 110.268 108.800 -0.050 0.000 2.176 202 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.232 202 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.232 202 G C -0.111 174.778 174.900 -0.019 0.000 0.986 202 G CA -0.534 44.548 45.100 -0.030 0.000 0.643 202 G HN 0.189 nan 8.290 nan 0.000 0.522 203 N N 1.019 119.702 118.700 -0.028 0.000 2.419 203 N HA 0.239 4.978 4.740 -0.001 0.000 0.264 203 N C -0.370 175.126 175.510 -0.022 0.000 1.031 203 N CA -0.426 52.635 53.050 0.018 0.000 0.951 203 N CB 1.084 39.611 38.487 0.067 0.000 1.101 203 N HN 0.209 nan 8.380 nan 0.000 0.488 204 N N 3.521 122.219 118.700 -0.004 0.000 2.819 204 N HA 0.033 4.772 4.740 -0.001 0.000 0.284 204 N C -0.503 175.006 175.510 -0.002 0.000 1.196 204 N CA -0.300 52.737 53.050 -0.021 0.000 1.114 204 N CB -0.239 38.228 38.487 -0.033 0.000 1.437 204 N HN 0.382 nan 8.380 nan 0.000 0.518 205 I N 2.386 122.941 120.570 -0.025 0.000 2.581 205 I HA -0.010 4.160 4.170 -0.001 0.000 0.285 205 I C 1.332 177.489 176.117 0.066 0.000 1.129 205 I CA 0.432 61.738 61.300 0.010 0.000 1.397 205 I CB 0.604 38.564 38.000 -0.066 0.000 1.399 205 I HN 0.333 nan 8.210 nan 0.000 0.537 206 K N 4.768 125.239 120.400 0.118 0.000 2.440 206 K HA 0.289 4.608 4.320 -0.001 0.000 0.207 206 K C -0.451 176.342 176.600 0.322 0.000 1.112 206 K CA -0.135 56.303 56.287 0.251 0.000 1.036 206 K CB 0.944 33.538 32.500 0.156 0.000 0.935 206 K HN 0.408 nan 8.250 nan 0.000 0.564 207 L N 0.676 122.011 121.223 0.186 0.000 2.470 207 L HA 0.441 4.780 4.340 -0.001 0.000 0.268 207 L C -1.599 175.314 176.870 0.073 0.000 0.964 207 L CA -0.765 54.156 54.840 0.135 0.000 0.839 207 L CB 2.155 44.293 42.059 0.132 0.000 1.276 207 L HN -0.271 nan 8.230 nan 0.000 0.403 208 V N 5.510 125.445 119.914 0.035 0.000 2.531 208 V HA 0.651 4.770 4.120 -0.001 0.000 0.301 208 V C -0.650 175.416 176.094 -0.047 0.000 1.034 208 V CA -0.650 61.651 62.300 0.002 0.000 0.865 208 V CB 2.041 33.871 31.823 0.011 0.000 0.995 208 V HN 0.540 nan 8.190 nan 0.000 0.424 209 V N 5.886 125.731 119.914 -0.115 0.000 2.555 209 V HA 0.560 4.679 4.120 -0.001 0.000 0.302 209 V C -0.633 175.323 176.094 -0.230 0.000 1.038 209 V CA -0.519 61.640 62.300 -0.236 0.000 0.887 209 V CB 2.064 33.577 31.823 -0.516 0.000 0.991 209 V HN 0.615 nan 8.190 nan 0.000 0.434 210 I N 3.926 124.408 120.570 -0.148 0.000 2.420 210 I HA 0.426 4.596 4.170 -0.001 0.000 0.282 210 I C -0.835 175.248 176.117 -0.057 0.000 1.019 210 I CA -0.357 60.912 61.300 -0.052 0.000 1.130 210 I CB 1.443 39.480 38.000 0.063 0.000 1.262 210 I HN 0.609 nan 8.210 nan 0.000 0.454 211 D N 4.397 124.756 120.400 -0.069 0.000 2.440 211 D HA 0.327 4.967 4.640 -0.001 0.000 0.252 211 D C -0.728 175.629 176.300 0.094 0.000 1.180 211 D CA 0.113 54.116 54.000 0.006 0.000 0.894 211 D CB 1.408 42.192 40.800 -0.027 0.000 1.111 211 D HN 0.308 nan 8.370 nan 0.000 0.544 212 S N 2.521 118.283 115.700 0.104 0.000 2.651 212 S HA 0.332 4.801 4.470 -0.001 0.000 0.291 212 S C 0.920 175.603 174.600 0.138 0.000 1.141 212 S CA -0.680 57.586 58.200 0.110 0.000 1.027 212 S CB 1.233 64.509 63.200 0.127 0.000 1.043 212 S HN 0.525 nan 8.310 nan 0.000 0.530 213 L N 3.439 124.742 121.223 0.134 0.000 2.095 213 L HA 0.088 4.427 4.340 -0.001 0.000 0.204 213 L C 2.199 179.210 176.870 0.234 0.000 1.080 213 L CA 2.314 57.254 54.840 0.167 0.000 0.759 213 L CB -0.552 41.536 42.059 0.049 0.000 0.914 213 L HN 0.876 nan 8.230 nan 0.000 0.439 214 T N -5.541 109.120 114.554 0.178 0.000 3.023 214 T HA 0.142 4.492 4.350 -0.001 0.000 0.253 214 T C 1.765 176.632 174.700 0.277 0.000 1.038 214 T CA 0.523 62.763 62.100 0.234 0.000 0.962 214 T CB -0.069 68.863 68.868 0.107 0.000 1.018 214 T HN 0.171 nan 8.240 nan 0.000 0.521 215 S N 2.650 118.477 115.700 0.211 0.000 2.353 215 S HA -0.159 4.310 4.470 -0.001 0.000 0.222 215 S C 2.498 177.182 174.600 0.140 0.000 1.035 215 S CA 2.162 60.464 58.200 0.169 0.000 1.025 215 S CB -0.899 62.387 63.200 0.143 0.000 0.902 215 S HN 0.911 nan 8.310 nan 0.000 0.440 216 T N 0.397 115.006 114.554 0.092 0.000 2.746 216 T HA -0.082 4.268 4.350 -0.001 0.000 0.267 216 T C 1.542 176.223 174.700 -0.032 0.000 1.039 216 T CA 1.249 63.328 62.100 -0.035 0.000 1.142 216 T CB -0.888 67.869 68.868 -0.184 0.000 0.866 216 T HN 0.311 nan 8.240 nan 0.000 0.444 217 F N 1.915 121.932 119.950 0.112 0.000 2.171 217 F HA 0.102 4.629 4.527 -0.001 0.000 0.300 217 F C 2.973 178.898 175.800 0.208 0.000 1.090 217 F CA 1.036 59.163 58.000 0.212 0.000 1.293 217 F CB -0.356 38.739 39.000 0.158 0.000 1.013 217 F HN 0.024 nan 8.300 nan 0.000 0.486 218 R N -0.075 120.619 120.500 0.323 0.000 2.115 218 R HA -0.123 4.217 4.340 -0.001 0.000 0.226 218 R C 1.988 178.370 176.300 0.137 0.000 1.100 218 R CA 1.114 57.345 56.100 0.220 0.000 0.980 218 R CB -0.653 29.754 30.300 0.180 0.000 0.875 218 R HN 0.375 nan 8.270 nan 0.000 0.445 219 N N 1.129 119.885 118.700 0.093 0.000 2.409 219 N HA -0.131 4.609 4.740 -0.001 0.000 0.179 219 N C 0.881 176.367 175.510 -0.040 0.000 1.032 219 N CA 0.933 54.002 53.050 0.032 0.000 0.898 219 N CB 0.374 38.876 38.487 0.026 0.000 0.971 219 N HN 0.347 nan 8.380 nan 0.000 0.441 220 E N -1.140 119.001 120.200 -0.098 0.000 2.201 220 E HA 0.009 4.358 4.350 -0.001 0.000 0.193 220 E C -0.288 176.021 176.600 -0.486 0.000 0.957 220 E CA 0.468 56.655 56.400 -0.355 0.000 0.858 220 E CB 0.320 29.671 29.700 -0.581 0.000 0.816 220 E HN 0.312 nan 8.360 nan 0.000 0.475 221 Y N 0.704 121.047 120.300 0.071 0.000 2.836 221 Y HA 0.281 4.830 4.550 -0.001 0.000 0.359 221 Y C 0.318 176.267 175.900 0.082 0.000 1.060 221 Y CA -0.517 57.632 58.100 0.081 0.000 1.161 221 Y CB 0.958 39.487 38.460 0.115 0.000 1.225 221 Y HN -0.164 nan 8.280 nan 0.000 0.621 227 L N 1.382 122.644 121.223 0.065 0.000 2.081 227 L HA -0.184 4.156 4.340 -0.001 0.000 0.212 227 L C 2.067 178.944 176.870 0.011 0.000 1.080 227 L CA 2.519 57.387 54.840 0.047 0.000 0.754 227 L CB -0.662 41.424 42.059 0.045 0.000 0.893 227 L HN 0.459 nan 8.230 nan 0.000 0.433 228 A N 0.179 123.006 122.820 0.011 0.000 1.842 228 A HA -0.327 3.993 4.320 -0.001 0.000 0.217 228 A C 2.235 179.796 177.584 -0.039 0.000 1.206 228 A CA 2.164 54.197 52.037 -0.006 0.000 0.630 228 A CB -0.922 18.082 19.000 0.006 0.000 0.839 228 A HN 0.608 nan 8.150 nan 0.000 0.447 229 E N -0.632 119.537 120.200 -0.053 0.000 2.017 229 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 229 E C 2.258 178.711 176.600 -0.246 0.000 0.997 229 E CA 1.360 57.684 56.400 -0.127 0.000 0.804 229 E CB -0.248 29.381 29.700 -0.119 0.000 0.757 229 E HN 0.498 nan 8.360 nan 0.000 0.448 230 R N 0.134 120.452 120.500 -0.303 0.000 2.196 230 R HA -0.287 4.053 4.340 -0.001 0.000 0.244 230 R C 2.579 178.767 176.300 -0.188 0.000 1.121 230 R CA 2.713 58.642 56.100 -0.285 0.000 0.930 230 R CB -0.334 29.959 30.300 -0.012 0.000 0.890 230 R HN 0.313 nan 8.270 nan 0.000 0.435 231 Q N 0.122 119.855 119.800 -0.112 0.000 2.217 231 Q HA -0.299 4.041 4.340 -0.001 0.000 0.209 231 Q C 2.037 177.978 176.000 -0.098 0.000 0.988 231 Q CA 2.166 57.913 55.803 -0.093 0.000 0.878 231 Q CB -0.275 28.438 28.738 -0.041 0.000 0.909 231 Q HN 0.628 nan 8.270 nan 0.000 0.424 232 Q N 1.042 120.785 119.800 -0.095 0.000 1.917 232 Q HA -0.188 4.152 4.340 -0.001 0.000 0.205 232 Q C 2.151 178.114 176.000 -0.061 0.000 0.988 232 Q CA 1.705 57.466 55.803 -0.069 0.000 0.851 232 Q CB -0.088 28.609 28.738 -0.068 0.000 0.916 232 Q HN 0.177 nan 8.270 nan 0.000 0.424 233 K N -0.276 120.082 120.400 -0.069 0.000 2.089 233 K HA -0.228 4.092 4.320 -0.001 0.000 0.210 233 K C 2.124 178.747 176.600 0.037 0.000 1.048 233 K CA 1.582 57.887 56.287 0.030 0.000 0.926 233 K CB -0.308 32.237 32.500 0.075 0.000 0.714 233 K HN 0.292 nan 8.250 nan 0.000 0.448 234 L N 0.312 121.418 121.223 -0.196 0.000 2.141 234 L HA -0.012 4.328 4.340 -0.001 0.000 0.209 234 L C 2.004 178.776 176.870 -0.163 0.000 1.094 234 L CA 2.041 56.607 54.840 -0.456 0.000 0.763 234 L CB -0.748 40.871 42.059 -0.734 0.000 0.908 234 L HN 0.265 nan 8.230 nan 0.000 0.437 235 G N -0.837 107.909 108.800 -0.090 0.000 2.403 235 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 235 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 235 G C 1.770 176.670 174.900 0.000 0.000 1.154 235 G CA 0.649 45.727 45.100 -0.038 0.000 0.784 235 G HN 0.443 nan 8.290 nan 0.000 0.538 236 R N -0.437 120.080 120.500 0.028 0.000 2.075 236 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 236 R C 2.180 178.545 176.300 0.110 0.000 1.126 236 R CA 1.625 57.761 56.100 0.060 0.000 0.963 236 R CB -0.780 29.562 30.300 0.071 0.000 0.858 236 R HN 0.568 nan 8.270 nan 0.000 0.435 237 H N -0.330 118.754 119.070 0.022 0.000 2.319 237 H HA -0.124 4.432 4.556 -0.001 0.000 0.299 237 H C 1.700 177.036 175.328 0.014 0.000 1.092 237 H CA 1.825 57.903 56.048 0.050 0.000 1.302 237 H CB 0.180 30.005 29.762 0.105 0.000 1.373 237 H HN 0.212 nan 8.280 nan 0.000 0.497 238 M N 0.507 120.063 119.600 -0.072 0.000 2.159 238 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 238 M C 2.723 178.979 176.300 -0.073 0.000 1.063 238 M CA 1.161 56.384 55.300 -0.127 0.000 1.110 238 M CB -1.290 31.271 32.600 -0.065 0.000 1.374 238 M HN 0.374 nan 8.290 nan 0.000 0.411 239 A N -0.196 122.606 122.820 -0.029 0.000 1.933 239 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 239 A C 2.368 179.946 177.584 -0.010 0.000 1.175 239 A CA 2.163 54.192 52.037 -0.014 0.000 0.628 239 A CB -1.093 17.909 19.000 0.003 0.000 0.814 239 A HN 0.466 nan 8.150 nan 0.000 0.444 240 T N 0.508 115.063 114.554 0.001 0.000 2.746 240 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 240 T C 1.785 176.482 174.700 -0.005 0.000 1.039 240 T CA 1.465 63.577 62.100 0.020 0.000 1.142 240 T CB -0.364 68.543 68.868 0.064 0.000 0.866 240 T HN 0.386 nan 8.240 nan 0.000 0.444 241 L N 0.674 121.853 121.223 -0.074 0.000 2.056 241 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 241 L C 2.383 179.236 176.870 -0.028 0.000 1.078 241 L CA 1.321 56.117 54.840 -0.074 0.000 0.749 241 L CB -0.630 41.329 42.059 -0.166 0.000 0.901 241 L HN 0.263 nan 8.230 nan 0.000 0.433 242 N N -0.087 118.592 118.700 -0.034 0.000 2.166 242 N HA -0.211 4.529 4.740 -0.001 0.000 0.186 242 N C 1.801 177.305 175.510 -0.010 0.000 1.019 242 N CA 1.028 54.066 53.050 -0.020 0.000 0.856 242 N CB 0.013 38.484 38.487 -0.026 0.000 0.993 242 N HN 0.204 nan 8.380 nan 0.000 0.426 243 K N 0.452 120.849 120.400 -0.005 0.000 2.025 243 K HA -0.075 4.245 4.320 -0.001 0.000 0.207 243 K C 1.799 178.401 176.600 0.002 0.000 1.049 243 K CA 0.723 57.003 56.287 -0.011 0.000 0.933 243 K CB -0.176 32.323 32.500 -0.001 0.000 0.714 243 K HN 0.006 nan 8.250 nan 0.000 0.438 244 L N 1.105 122.374 121.223 0.076 0.000 2.012 244 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 244 L C 2.234 179.214 176.870 0.184 0.000 1.073 244 L CA 2.232 57.203 54.840 0.217 0.000 0.748 244 L CB -1.009 41.156 42.059 0.177 0.000 0.891 244 L HN 0.304 nan 8.230 nan 0.000 0.431 245 A N -0.958 121.914 122.820 0.087 0.000 1.883 245 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 245 A C 1.999 179.606 177.584 0.037 0.000 1.186 245 A CA 2.054 54.128 52.037 0.061 0.000 0.624 245 A CB -0.805 18.204 19.000 0.016 0.000 0.822 245 A HN 0.536 nan 8.150 nan 0.000 0.444 246 D N -0.402 119.996 120.400 -0.004 0.000 2.091 246 D HA -0.071 4.568 4.640 -0.001 0.000 0.199 246 D C 1.748 177.997 176.300 -0.085 0.000 0.980 246 D CA 0.951 54.931 54.000 -0.035 0.000 0.831 246 D CB -0.397 40.374 40.800 -0.048 0.000 0.987 246 D HN 0.259 nan 8.370 nan 0.000 0.460 247 L N -0.634 120.471 121.223 -0.196 0.000 2.217 247 L HA -0.003 4.337 4.340 -0.001 0.000 0.211 247 L C 1.464 177.993 176.870 -0.568 0.000 1.107 247 L CA 1.197 55.770 54.840 -0.445 0.000 0.783 247 L CB -0.443 41.196 42.059 -0.700 0.000 0.919 247 L HN 0.007 nan 8.230 nan 0.000 0.442 248 F N -1.755 118.217 119.950 0.036 0.000 2.654 248 F HA 0.248 4.775 4.527 -0.001 0.000 0.303 248 F C 0.896 176.753 175.800 0.096 0.000 1.099 248 F CA -0.637 57.393 58.000 0.050 0.000 1.270 248 F CB -0.095 38.927 39.000 0.036 0.000 1.024 248 F HN -0.015 nan 8.300 nan 0.000 0.548 249 N N 1.371 120.189 118.700 0.197 0.000 2.686 249 N HA -0.253 4.487 4.740 -0.001 0.000 0.261 249 N C -0.885 174.847 175.510 0.370 0.000 1.001 249 N CA 0.286 53.477 53.050 0.235 0.000 0.764 249 N CB -1.374 37.273 38.487 0.267 0.000 0.898 249 N HN 0.344 nan 8.380 nan 0.000 0.544 250 C N 0.569 120.005 119.300 0.227 0.000 2.493 250 C HA 0.708 5.167 4.460 -0.001 0.000 0.326 250 C C 0.355 175.347 174.990 0.003 0.000 1.200 250 C CA -0.679 58.468 59.018 0.214 0.000 1.739 250 C CB 1.400 29.264 27.740 0.207 0.000 2.300 250 C HN 0.237 nan 8.230 nan 0.000 0.500 251 V N 5.588 125.469 119.914 -0.055 0.000 2.432 251 V HA 0.395 4.515 4.120 -0.001 0.000 0.275 251 V C -0.051 176.016 176.094 -0.046 0.000 1.043 251 V CA -0.076 62.120 62.300 -0.174 0.000 0.925 251 V CB 1.426 33.093 31.823 -0.259 0.000 0.985 251 V HN 0.703 nan 8.190 nan 0.000 0.466 252 V N 7.197 127.086 119.914 -0.042 0.000 2.409 252 V HA 0.501 4.620 4.120 -0.001 0.000 0.291 252 V C -0.216 175.872 176.094 -0.009 0.000 1.020 252 V CA -0.456 61.834 62.300 -0.016 0.000 0.848 252 V CB 1.566 33.383 31.823 -0.011 0.000 0.990 252 V HN 0.615 nan 8.190 nan 0.000 0.430 253 L N 6.032 127.252 121.223 -0.005 0.000 2.346 253 L HA 0.891 5.231 4.340 -0.001 0.000 0.274 253 L C -0.478 176.407 176.870 0.025 0.000 1.007 253 L CA -0.965 53.899 54.840 0.039 0.000 0.818 253 L CB 2.049 44.139 42.059 0.051 0.000 1.284 253 L HN 0.565 nan 8.230 nan 0.000 0.424 254 V N -1.178 118.781 119.914 0.075 0.000 3.007 254 V HA 0.841 4.961 4.120 -0.001 0.000 0.311 254 V C -0.271 175.893 176.094 0.116 0.000 1.120 254 V CA -0.495 61.840 62.300 0.059 0.000 0.980 254 V CB 1.885 33.734 31.823 0.043 0.000 1.033 254 V HN 0.841 nan 8.190 nan 0.000 0.429 255 T N 0.155 114.765 114.554 0.094 0.000 2.912 255 T HA 0.682 5.032 4.350 -0.001 0.000 0.288 255 T C -0.685 174.082 174.700 0.111 0.000 1.030 255 T CA -0.528 61.644 62.100 0.121 0.000 1.020 255 T CB 1.762 70.683 68.868 0.087 0.000 1.056 255 T HN 0.997 nan 8.240 nan 0.000 0.480 256 N N 1.368 120.137 118.700 0.115 0.000 2.480 256 N HA 0.251 4.990 4.740 -0.001 0.000 0.289 256 N C -1.465 174.119 175.510 0.122 0.000 1.073 256 N CA -0.431 52.690 53.050 0.118 0.000 0.885 256 N CB 2.172 40.731 38.487 0.120 0.000 1.421 256 N HN 0.746 nan 8.380 nan 0.000 0.503 257 Q N 2.933 122.819 119.800 0.143 0.000 2.361 257 Q HA 0.376 4.715 4.340 -0.001 0.000 0.250 257 Q C -0.872 175.237 176.000 0.182 0.000 1.023 257 Q CA -0.584 55.319 55.803 0.167 0.000 0.915 257 Q CB 0.344 29.197 28.738 0.191 0.000 1.238 257 Q HN 0.392 nan 8.270 nan 0.000 0.451 258 V N 1.273 121.307 119.914 0.200 0.000 2.630 258 V HA 0.866 4.985 4.120 -0.001 0.000 0.305 258 V C -0.074 176.142 176.094 0.203 0.000 1.046 258 V CA -0.697 61.735 62.300 0.220 0.000 0.934 258 V CB 1.689 33.700 31.823 0.313 0.000 1.003 258 V HN 0.656 nan 8.190 nan 0.000 0.451 280 H N -0.182 118.869 119.070 -0.032 0.000 2.570 280 H HA 0.709 5.264 4.556 -0.001 0.000 0.342 280 H C 0.761 176.051 175.328 -0.063 0.000 1.245 280 H CA -0.380 55.634 56.048 -0.057 0.000 1.318 280 H CB 1.315 31.029 29.762 -0.079 0.000 1.694 280 H HN 0.163 nan 8.280 nan 0.000 0.592 281 A N 0.579 123.422 122.820 0.038 0.000 2.558 281 A HA 0.312 4.631 4.320 -0.001 0.000 0.235 281 A C 0.770 178.340 177.584 -0.023 0.000 1.677 281 A CA 0.318 52.344 52.037 -0.018 0.000 1.531 281 A CB -1.847 17.146 19.000 -0.011 0.000 0.841 281 A HN 0.792 nan 8.150 nan 0.000 0.631 282 A N -0.368 122.420 122.820 -0.054 0.000 2.331 282 A HA 0.502 4.822 4.320 -0.001 0.000 0.283 282 A C 1.334 178.843 177.584 -0.125 0.000 1.142 282 A CA 0.371 52.376 52.037 -0.053 0.000 0.812 282 A CB 0.409 19.372 19.000 -0.061 0.000 1.074 282 A HN 0.620 nan 8.150 nan 0.000 0.497 283 T N 1.340 115.835 114.554 -0.097 0.000 2.978 283 T HA 0.188 4.537 4.350 -0.001 0.000 0.262 283 T C -0.124 174.295 174.700 -0.468 0.000 1.063 283 T CA 0.978 62.936 62.100 -0.237 0.000 1.140 283 T CB -0.406 68.362 68.868 -0.166 0.000 0.886 283 T HN 0.390 nan 8.240 nan 0.000 0.470 284 F N 1.412 121.241 119.950 -0.203 0.000 2.520 284 F HA 0.665 5.192 4.527 -0.001 0.000 0.322 284 F C 0.208 175.768 175.800 -0.399 0.000 1.103 284 F CA -1.133 56.684 58.000 -0.305 0.000 0.926 284 F CB 1.808 40.674 39.000 -0.223 0.000 1.154 284 F HN -0.225 nan 8.300 nan 0.000 0.453 285 R N 2.877 123.090 120.500 -0.478 0.000 2.532 285 R HA 0.604 4.943 4.340 -0.001 0.000 0.297 285 R C -1.810 174.043 176.300 -0.746 0.000 0.984 285 R CA -0.762 54.968 56.100 -0.617 0.000 0.884 285 R CB 2.119 31.863 30.300 -0.926 0.000 1.182 285 R HN 0.465 nan 8.270 nan 0.000 0.442 286 F N 1.445 121.192 119.950 -0.338 0.000 2.538 286 F HA 0.526 5.052 4.527 -0.001 0.000 0.325 286 F C -0.398 175.453 175.800 0.086 0.000 1.066 286 F CA -0.792 57.178 58.000 -0.050 0.000 0.946 286 F CB 1.512 40.395 39.000 -0.195 0.000 1.199 286 F HN 0.288 nan 8.300 nan 0.000 0.473 287 F N 1.875 122.147 119.950 0.536 0.000 2.460 287 F HA 0.616 5.142 4.527 -0.001 0.000 0.341 287 F C -0.696 175.302 175.800 0.330 0.000 1.130 287 F CA -1.026 57.175 58.000 0.335 0.000 0.962 287 F CB 1.538 40.609 39.000 0.118 0.000 1.171 287 F HN -0.003 nan 8.300 nan 0.000 0.436 288 V N 5.631 125.821 119.914 0.461 0.000 2.435 288 V HA 0.652 4.772 4.120 -0.001 0.000 0.290 288 V C -0.322 175.943 176.094 0.285 0.000 1.030 288 V CA -0.773 61.757 62.300 0.384 0.000 0.881 288 V CB 1.759 33.804 31.823 0.370 0.000 0.983 288 V HN 0.771 nan 8.190 nan 0.000 0.445 289 R N 3.094 123.712 120.500 0.196 0.000 2.867 289 R HA 0.693 5.032 4.340 -0.001 0.000 0.268 289 R C -1.094 175.226 176.300 0.034 0.000 1.014 289 R CA -1.146 55.026 56.100 0.119 0.000 0.946 289 R CB 2.031 32.392 30.300 0.102 0.000 1.208 289 R HN 0.469 nan 8.270 nan 0.000 0.477 290 K N 0.430 120.841 120.400 0.018 0.000 2.218 290 K HA 0.324 4.644 4.320 -0.001 0.000 0.276 290 K C 0.056 176.634 176.600 -0.038 0.000 1.022 290 K CA -0.266 56.004 56.287 -0.028 0.000 0.946 290 K CB 1.649 34.145 32.500 -0.007 0.000 1.000 290 K HN 0.765 nan 8.250 nan 0.000 0.468 291 G N 1.431 110.186 108.800 -0.074 0.000 2.890 291 G HA2 0.139 4.099 3.960 -0.001 0.000 0.189 291 G HA3 0.139 4.099 3.960 -0.001 0.000 0.189 291 G C -0.782 174.088 174.900 -0.049 0.000 1.342 291 G CA -0.366 44.698 45.100 -0.059 0.000 1.026 291 G HN 0.337 nan 8.290 nan 0.000 0.579 292 K N 0.973 121.346 120.400 -0.044 0.000 2.349 292 K HA 0.379 4.699 4.320 -0.001 0.000 0.288 292 K C 1.297 177.873 176.600 -0.040 0.000 1.058 292 K CA 0.907 57.173 56.287 -0.033 0.000 0.953 292 K CB 0.224 32.709 32.500 -0.025 0.000 0.997 292 K HN 0.970 nan 8.250 nan 0.000 0.477 293 G N 5.558 114.339 108.800 -0.032 0.000 2.774 293 G HA2 -0.427 3.532 3.960 -0.001 0.000 0.342 293 G HA3 -0.427 3.532 3.960 -0.001 0.000 0.342 293 G C 0.934 175.806 174.900 -0.048 0.000 1.185 293 G CA 0.689 45.769 45.100 -0.032 0.000 0.956 293 G HN 0.698 nan 8.290 nan 0.000 0.561 294 D N 1.304 121.672 120.400 -0.053 0.000 2.178 294 D HA 0.026 4.666 4.640 -0.001 0.000 0.202 294 D C 1.262 177.492 176.300 -0.116 0.000 0.974 294 D CA 0.795 54.754 54.000 -0.068 0.000 0.841 294 D CB -0.063 40.706 40.800 -0.053 0.000 0.953 294 D HN 0.315 nan 8.370 nan 0.000 0.478 295 K N 1.361 121.687 120.400 -0.123 0.000 2.295 295 K HA 0.218 4.537 4.320 -0.001 0.000 0.270 295 K C 0.446 176.879 176.600 -0.279 0.000 1.011 295 K CA -0.068 56.107 56.287 -0.187 0.000 0.953 295 K CB 1.112 33.540 32.500 -0.121 0.000 0.956 295 K HN -0.027 nan 8.250 nan 0.000 0.477 296 R N 0.588 120.791 120.500 -0.495 0.000 2.698 296 R HA 0.485 4.825 4.340 -0.001 0.000 0.275 296 R C -1.018 174.990 176.300 -0.487 0.000 1.001 296 R CA -0.977 54.757 56.100 -0.611 0.000 0.896 296 R CB 1.723 31.309 30.300 -1.189 0.000 1.218 296 R HN 0.275 nan 8.270 nan 0.000 0.462 297 V N 1.141 120.961 119.914 -0.155 0.000 2.487 297 V HA 0.668 4.787 4.120 -0.001 0.000 0.298 297 V C -0.283 175.966 176.094 0.259 0.000 1.028 297 V CA -1.004 61.334 62.300 0.063 0.000 0.860 297 V CB 1.749 33.617 31.823 0.074 0.000 0.991 297 V HN 0.862 nan 8.190 nan 0.000 0.427 298 A N 4.166 127.242 122.820 0.426 0.000 2.271 298 A HA 0.814 5.133 4.320 -0.001 0.000 0.317 298 A C -0.406 177.491 177.584 0.522 0.000 1.245 298 A CA -0.670 51.685 52.037 0.530 0.000 0.857 298 A CB 1.037 20.334 19.000 0.494 0.000 1.175 298 A HN 0.781 nan 8.150 nan 0.000 0.512 299 K N 3.430 124.143 120.400 0.522 0.000 2.339 299 K HA 0.409 4.729 4.320 -0.001 0.000 0.264 299 K C -0.891 175.900 176.600 0.319 0.000 0.986 299 K CA -0.520 55.997 56.287 0.383 0.000 0.866 299 K CB 0.984 33.660 32.500 0.294 0.000 1.103 299 K HN 0.518 nan 8.250 nan 0.000 0.441 300 L N 7.560 128.797 121.223 0.023 0.000 2.315 300 L HA 0.227 4.567 4.340 -0.001 0.000 0.283 300 L C -0.722 176.069 176.870 -0.131 0.000 1.089 300 L CA 0.150 54.686 54.840 -0.506 0.000 0.833 300 L CB -0.225 41.482 42.059 -0.587 0.000 1.170 300 L HN 0.976 nan 8.230 nan 0.000 0.442 301 Y N 2.021 122.194 120.300 -0.211 0.000 2.453 301 Y HA 0.504 5.053 4.550 -0.001 0.000 0.247 301 Y C -0.367 175.457 175.900 -0.127 0.000 1.124 301 Y CA -1.054 56.990 58.100 -0.092 0.000 1.243 301 Y CB 0.398 38.879 38.460 0.036 0.000 1.213 301 Y HN 0.531 nan 8.280 nan 0.000 0.523 302 D N 0.735 120.783 120.400 -0.586 0.000 2.977 302 D HA 0.519 5.159 4.640 -0.001 0.000 0.220 302 D C -1.182 174.826 176.300 -0.487 0.000 1.267 302 D CA -0.108 53.607 54.000 -0.475 0.000 0.884 302 D CB 2.048 42.517 40.800 -0.552 0.000 1.667 302 D HN 0.254 nan 8.370 nan 0.000 0.536 303 S N 2.251 117.696 115.700 -0.425 0.000 2.611 303 S HA 0.621 5.091 4.470 -0.001 0.000 0.268 303 S C -2.460 171.884 174.600 -0.426 0.000 1.156 303 S CA -0.843 56.998 58.200 -0.597 0.000 0.817 303 S CB 1.898 64.778 63.200 -0.533 0.000 1.122 303 S HN 0.272 nan 8.310 nan 0.000 0.466 304 P HA 0.144 nan 4.420 nan 0.000 0.239 304 P C 0.469 177.758 177.300 -0.018 0.000 1.188 304 P CA 0.872 63.869 63.100 -0.171 0.000 0.794 304 P CB -0.236 31.380 31.700 -0.139 0.000 0.937 305 H N -2.417 116.559 119.070 -0.156 0.000 3.480 305 H HA 0.382 4.937 4.556 -0.001 0.000 0.257 305 H C -0.190 175.118 175.328 -0.033 0.000 1.196 305 H CA -0.367 55.639 56.048 -0.070 0.000 1.100 305 H CB -0.389 29.352 29.762 -0.035 0.000 1.683 305 H HN 0.048 nan 8.280 nan 0.000 0.702 306 L N 3.056 124.038 121.223 -0.401 0.000 2.342 306 L HA 0.522 4.862 4.340 -0.001 0.000 0.271 306 L C -2.239 174.540 176.870 -0.153 0.000 1.008 306 L CA -2.115 52.562 54.840 -0.272 0.000 0.818 306 L CB 2.149 44.030 42.059 -0.298 0.000 1.296 306 L HN -0.049 nan 8.230 nan 0.000 0.427 307 P HA 0.123 nan 4.420 nan 0.000 0.274 307 P C -1.210 176.056 177.300 -0.057 0.000 1.237 307 P CA -0.515 62.550 63.100 -0.058 0.000 0.793 307 P CB 0.681 32.364 31.700 -0.027 0.000 0.977 308 D N 0.034 120.410 120.400 -0.039 0.000 2.443 308 D HA 0.420 5.060 4.640 -0.001 0.000 0.239 308 D C 0.098 176.402 176.300 0.006 0.000 1.136 308 D CA 0.888 54.877 54.000 -0.018 0.000 0.879 308 D CB 0.220 41.029 40.800 0.015 0.000 1.195 308 D HN 0.523 nan 8.370 nan 0.000 0.443 309 A N 2.064 124.900 122.820 0.028 0.000 2.608 309 A HA 0.473 4.792 4.320 -0.001 0.000 0.292 309 A C -0.965 176.685 177.584 0.111 0.000 1.066 309 A CA -0.809 51.263 52.037 0.059 0.000 0.676 309 A CB 1.326 20.357 19.000 0.052 0.000 1.277 309 A HN 0.437 nan 8.150 nan 0.000 0.413 310 E N 0.050 120.323 120.200 0.121 0.000 2.191 310 E HA 0.625 4.975 4.350 -0.001 0.000 0.274 310 E C -0.472 176.235 176.600 0.178 0.000 0.948 310 E CA -0.709 55.790 56.400 0.165 0.000 0.802 310 E CB 2.208 31.986 29.700 0.129 0.000 1.137 310 E HN 0.888 nan 8.360 nan 0.000 0.397 311 A N 3.844 126.810 122.820 0.242 0.000 2.319 311 A HA 0.497 4.817 4.320 -0.001 0.000 0.310 311 A C -0.576 177.173 177.584 0.275 0.000 1.152 311 A CA -0.607 51.572 52.037 0.236 0.000 0.783 311 A CB 0.483 19.635 19.000 0.252 0.000 1.184 311 A HN 0.569 nan 8.150 nan 0.000 0.474 312 I N 3.482 124.171 120.570 0.198 0.000 2.342 312 I HA 0.530 4.700 4.170 -0.001 0.000 0.291 312 I C -0.265 175.983 176.117 0.218 0.000 1.010 312 I CA -0.136 61.251 61.300 0.145 0.000 1.308 312 I CB 0.704 38.744 38.000 0.066 0.000 1.400 312 I HN 0.760 nan 8.210 nan 0.000 0.488 313 F N 4.772 124.731 119.950 0.015 0.000 2.726 313 F HA 0.808 5.334 4.527 -0.001 0.000 0.324 313 F C -1.033 174.761 175.800 -0.010 0.000 1.140 313 F CA -1.280 56.717 58.000 -0.004 0.000 0.964 313 F CB 1.333 40.320 39.000 -0.022 0.000 1.399 313 F HN 0.193 nan 8.300 nan 0.000 0.491 314 R N 0.670 121.225 120.500 0.091 0.000 2.837 314 R HA 0.738 5.077 4.340 -0.001 0.000 0.271 314 R C -1.675 174.673 176.300 0.080 0.000 0.993 314 R CA -0.991 55.082 56.100 -0.046 0.000 0.931 314 R CB 2.752 33.043 30.300 -0.016 0.000 1.206 314 R HN 0.657 nan 8.270 nan 0.000 0.474 315 I N 1.620 122.189 120.570 -0.002 0.000 2.389 315 I HA 0.337 4.507 4.170 -0.001 0.000 0.288 315 I C 0.174 176.283 176.117 -0.013 0.000 0.999 315 I CA -0.324 60.996 61.300 0.034 0.000 1.129 315 I CB 1.928 39.943 38.000 0.025 0.000 1.288 315 I HN 0.781 nan 8.210 nan 0.000 0.444 316 T N 0.646 115.186 114.554 -0.022 0.000 2.693 316 T HA 0.343 4.693 4.350 -0.001 0.000 0.278 316 T C 0.708 175.361 174.700 -0.078 0.000 0.994 316 T CA -0.601 61.467 62.100 -0.054 0.000 1.033 316 T CB 1.293 70.120 68.868 -0.069 0.000 1.342 316 T HN 0.464 nan 8.240 nan 0.000 0.538 317 E N 0.351 120.483 120.200 -0.114 0.000 2.268 317 E HA 0.021 4.370 4.350 -0.001 0.000 0.195 317 E C 1.573 178.047 176.600 -0.209 0.000 0.995 317 E CA 0.986 57.312 56.400 -0.124 0.000 0.836 317 E CB -0.457 29.180 29.700 -0.104 0.000 0.763 317 E HN 0.677 nan 8.360 nan 0.000 0.491 318 K N 0.158 120.363 120.400 -0.324 0.000 2.432 318 K HA 0.204 4.524 4.320 -0.001 0.000 0.196 318 K C 0.921 177.496 176.600 -0.043 0.000 1.038 318 K CA 0.477 56.583 56.287 -0.301 0.000 0.986 318 K CB 0.224 32.562 32.500 -0.270 0.000 0.782 318 K HN 0.261 nan 8.250 nan 0.000 0.485 319 G N 1.075 109.852 108.800 -0.037 0.000 2.460 319 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.207 319 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.207 319 G C -1.147 173.764 174.900 0.018 0.000 1.170 319 G CA -0.832 44.270 45.100 0.002 0.000 1.151 319 G HN -0.035 nan 8.290 nan 0.000 0.575 320 I N 2.930 123.514 120.570 0.023 0.000 2.441 320 I HA 0.463 4.633 4.170 -0.001 0.000 0.287 320 I C 0.827 176.972 176.117 0.047 0.000 1.049 320 I CA 0.183 61.509 61.300 0.044 0.000 1.381 320 I CB 0.263 38.215 38.000 -0.079 0.000 1.409 320 I HN 0.856 nan 8.210 nan 0.000 0.523 321 Q N 4.481 124.340 119.800 0.098 0.000 2.626 321 Q HA 0.753 5.093 4.340 -0.001 0.000 0.300 321 Q C -1.662 174.399 176.000 0.101 0.000 0.988 321 Q CA -0.860 54.984 55.803 0.069 0.000 0.761 321 Q CB 3.064 31.826 28.738 0.041 0.000 1.494 321 Q HN 0.459 nan 8.270 nan 0.000 0.439 322 D N 0.000 120.440 120.400 0.067 0.000 6.856 322 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.039 54.000 0.066 0.000 0.868 322 D CB 0.000 40.858 40.800 0.096 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683