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 2f94_1_F DATA FIRST_RESID 8 DATA SEQUENCE DVYAQEKQDF VQHFSQIVRV LTEDEMGHPE IGDAIARLKE VLEYNAIGGK DATA SEQUENCE YNRGLTVVVA FRELVEPRKQ DADSLQRAWT VGWCVELLQA FFLVADDIMD DATA SEQUENCE SSLTRRGQIC WYQKPGVGLD AINDANLLEA CIYRLLKLYC REQPYYLNLI DATA SEQUENCE ELFLQSSYQT EIGQTLDLLT APQGNVDLVR FTEKRYKSIV KYKTAFYSFY DATA SEQUENCE LPIAAAMYMA GIDGEKEHAN AKKILLEMGE FFQIQDDYLD LFGDPSVTGK DATA SEQUENCE IGTDIQDNKC SWLVVQCLQR ATPEQYQILK ENYGQKEAEK VARVKALYEE DATA SEQUENCE LDLPAVFLQY EEDSYSHIMA LIEQYAAPLP PAVFLGLARK IY 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.368 176.300 0.114 0.000 2.045 8 D CA 0.000 54.063 54.000 0.105 0.000 0.868 8 D CB 0.000 40.848 40.800 0.079 0.000 0.688 9 V N 0.659 120.650 119.914 0.128 0.000 2.594 9 V HA -0.105 4.016 4.120 0.001 0.000 0.253 9 V C 1.740 177.835 176.094 0.001 0.000 1.069 9 V CA 1.892 64.222 62.300 0.051 0.000 1.082 9 V CB -0.588 31.240 31.823 0.008 0.000 0.680 9 V HN 0.391 nan 8.190 nan 0.000 0.469 10 Y N 0.715 121.009 120.300 -0.010 0.000 2.163 10 Y HA -0.031 4.519 4.550 0.001 0.000 0.288 10 Y C 2.584 178.482 175.900 -0.004 0.000 1.136 10 Y CA 1.595 59.680 58.100 -0.025 0.000 1.147 10 Y CB -1.041 37.401 38.460 -0.029 0.000 0.987 10 Y HN 0.300 nan 8.280 nan 0.000 0.509 11 A N 0.337 123.259 122.820 0.169 0.000 1.972 11 A HA -0.233 4.087 4.320 0.001 0.000 0.219 11 A C 2.006 179.631 177.584 0.070 0.000 1.169 11 A CA 1.821 53.923 52.037 0.107 0.000 0.635 11 A CB -0.771 18.282 19.000 0.088 0.000 0.810 11 A HN 0.654 nan 8.150 nan 0.000 0.446 12 Q N -1.488 118.344 119.800 0.053 0.000 2.320 12 Q HA 0.129 4.470 4.340 0.001 0.000 0.201 12 Q C 0.390 176.405 176.000 0.026 0.000 0.910 12 Q CA 0.436 56.260 55.803 0.035 0.000 0.946 12 Q CB 0.221 28.977 28.738 0.030 0.000 1.062 12 Q HN 0.589 nan 8.270 nan 0.000 0.503 13 E N 0.753 120.962 120.200 0.015 0.000 2.465 13 E HA 0.052 4.403 4.350 0.001 0.000 0.209 13 E C 1.183 177.818 176.600 0.058 0.000 0.951 13 E CA -0.065 56.344 56.400 0.016 0.000 0.997 13 E CB 0.402 30.062 29.700 -0.067 0.000 1.025 13 E HN 0.299 nan 8.360 nan 0.000 0.500 14 K N 1.270 121.707 120.400 0.061 0.000 1.973 14 K HA -0.153 4.168 4.320 0.001 0.000 0.212 14 K C 1.958 178.615 176.600 0.095 0.000 1.047 14 K CA 1.167 57.514 56.287 0.100 0.000 0.937 14 K CB 0.195 32.764 32.500 0.115 0.000 0.721 14 K HN -0.074 nan 8.250 nan 0.000 0.440 15 Q N 0.986 120.815 119.800 0.047 0.000 2.152 15 Q HA -0.193 4.147 4.340 0.001 0.000 0.206 15 Q C 1.767 177.726 176.000 -0.069 0.000 0.985 15 Q CA 1.681 57.481 55.803 -0.004 0.000 0.863 15 Q CB -0.463 28.271 28.738 -0.007 0.000 0.904 15 Q HN 0.401 nan 8.270 nan 0.000 0.422 16 D N -0.362 120.008 120.400 -0.049 0.000 2.117 16 D HA -0.118 4.522 4.640 0.001 0.000 0.197 16 D C 1.516 177.711 176.300 -0.175 0.000 0.987 16 D CA 0.538 54.446 54.000 -0.154 0.000 0.829 16 D CB -0.264 40.549 40.800 0.022 0.000 0.961 16 D HN 0.150 nan 8.370 nan 0.000 0.460 17 F N 0.679 120.586 119.950 -0.071 0.000 2.126 17 F HA -0.196 4.331 4.527 0.001 0.000 0.299 17 F C 2.058 177.899 175.800 0.070 0.000 1.096 17 F CA 1.041 59.049 58.000 0.013 0.000 1.255 17 F CB -0.397 38.538 39.000 -0.108 0.000 0.997 17 F HN -0.155 nan 8.300 nan 0.000 0.479 18 V N 0.252 120.096 119.914 -0.116 0.000 2.427 18 V HA -0.279 3.841 4.120 0.001 0.000 0.248 18 V C 2.321 178.307 176.094 -0.179 0.000 1.051 18 V CA 1.987 64.191 62.300 -0.161 0.000 1.048 18 V CB -0.775 30.936 31.823 -0.186 0.000 0.666 18 V HN 0.372 nan 8.190 nan 0.000 0.456 19 Q N -0.566 119.055 119.800 -0.298 0.000 2.234 19 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 19 Q C 1.923 177.633 176.000 -0.483 0.000 0.980 19 Q CA 1.654 57.231 55.803 -0.376 0.000 0.869 19 Q CB -0.186 28.276 28.738 -0.459 0.000 0.912 19 Q HN 0.788 nan 8.270 nan 0.000 0.436 20 H N -1.596 117.186 119.070 -0.479 0.000 2.551 20 H HA -0.042 4.514 4.556 0.001 0.000 0.266 20 H C 1.258 176.208 175.328 -0.629 0.000 0.977 20 H CA 0.092 55.669 56.048 -0.786 0.000 1.163 20 H CB 0.104 28.807 29.762 -1.764 0.000 1.381 20 H HN 0.183 nan 8.280 nan 0.000 0.581 21 F N 1.085 120.638 119.950 -0.660 0.000 2.171 21 F HA -0.202 4.326 4.527 0.001 0.000 0.300 21 F C 2.154 177.615 175.800 -0.565 0.000 1.090 21 F CA 1.019 58.429 58.000 -0.984 0.000 1.293 21 F CB -0.208 38.228 39.000 -0.940 0.000 1.013 21 F HN -0.037 nan 8.300 nan 0.000 0.486 22 S N -0.236 115.242 115.700 -0.371 0.000 2.383 22 S HA -0.285 4.185 4.470 0.001 0.000 0.229 22 S C 1.985 176.406 174.600 -0.298 0.000 1.030 22 S CA 1.464 59.471 58.200 -0.322 0.000 1.002 22 S CB -0.459 62.640 63.200 -0.168 0.000 0.829 22 S HN 0.614 nan 8.310 nan 0.000 0.467 23 Q N 0.266 119.936 119.800 -0.216 0.000 2.123 23 Q HA -0.062 4.278 4.340 0.001 0.000 0.199 23 Q C 1.886 177.822 176.000 -0.106 0.000 0.966 23 Q CA 0.916 56.682 55.803 -0.061 0.000 0.845 23 Q CB -0.051 28.785 28.738 0.162 0.000 0.907 23 Q HN 0.371 nan 8.270 nan 0.000 0.439 24 I N 0.425 120.825 120.570 -0.283 0.000 2.163 24 I HA -0.235 3.935 4.170 0.001 0.000 0.243 24 I C 2.329 178.198 176.117 -0.414 0.000 1.085 24 I CA 1.008 62.092 61.300 -0.361 0.000 1.347 24 I CB -1.185 36.422 38.000 -0.655 0.000 1.044 24 I HN 0.140 nan 8.210 nan 0.000 0.408 25 V N 0.984 120.515 119.914 -0.639 0.000 2.427 25 V HA -0.215 3.905 4.120 0.001 0.000 0.248 25 V C 2.746 178.679 176.094 -0.268 0.000 1.051 25 V CA 1.683 63.678 62.300 -0.510 0.000 1.048 25 V CB -0.812 30.634 31.823 -0.629 0.000 0.666 25 V HN 0.405 nan 8.190 nan 0.000 0.456 26 R N 0.072 120.442 120.500 -0.217 0.000 2.070 26 R HA -0.148 4.192 4.340 0.001 0.000 0.233 26 R C 2.368 178.620 176.300 -0.080 0.000 1.137 26 R CA 1.987 58.015 56.100 -0.121 0.000 0.945 26 R CB -0.545 29.701 30.300 -0.089 0.000 0.845 26 R HN 0.375 nan 8.270 nan 0.000 0.430 27 V N 1.161 121.041 119.914 -0.057 0.000 2.515 27 V HA -0.122 3.998 4.120 0.001 0.000 0.250 27 V C 2.029 178.106 176.094 -0.028 0.000 1.058 27 V CA 1.440 63.730 62.300 -0.016 0.000 1.064 27 V CB -0.139 31.726 31.823 0.069 0.000 0.675 27 V HN 0.364 nan 8.190 nan 0.000 0.461 28 L N -0.397 120.789 121.223 -0.063 0.000 2.552 28 L HA -0.023 4.317 4.340 0.001 0.000 0.227 28 L C 2.085 178.923 176.870 -0.054 0.000 1.146 28 L CA 1.340 56.143 54.840 -0.061 0.000 0.858 28 L CB -0.339 41.660 42.059 -0.099 0.000 0.969 28 L HN 0.364 nan 8.230 nan 0.000 0.451 29 T N -1.625 112.894 114.554 -0.058 0.000 3.018 29 T HA -0.037 4.314 4.350 0.001 0.000 0.246 29 T C 1.613 176.298 174.700 -0.024 0.000 1.026 29 T CA 0.439 62.514 62.100 -0.042 0.000 1.081 29 T CB 0.382 69.216 68.868 -0.055 0.000 0.970 29 T HN 0.478 nan 8.240 nan 0.000 0.475 30 E N 1.529 121.711 120.200 -0.029 0.000 2.230 30 E HA -0.072 4.279 4.350 0.001 0.000 0.192 30 E C 1.442 178.033 176.600 -0.015 0.000 0.987 30 E CA 0.865 57.250 56.400 -0.024 0.000 0.841 30 E CB -0.260 29.420 29.700 -0.033 0.000 0.783 30 E HN 0.221 nan 8.360 nan 0.000 0.481 31 D N 0.916 121.310 120.400 -0.010 0.000 2.384 31 D HA -0.143 4.497 4.640 0.001 0.000 0.222 31 D C 1.000 177.329 176.300 0.048 0.000 0.976 31 D CA 0.792 54.794 54.000 0.003 0.000 0.915 31 D CB 0.175 40.975 40.800 -0.000 0.000 0.896 31 D HN 0.181 nan 8.370 nan 0.000 0.523 32 E N -1.001 119.232 120.200 0.055 0.000 2.601 32 E HA 0.117 4.468 4.350 0.001 0.000 0.219 32 E C 1.548 178.203 176.600 0.092 0.000 0.964 32 E CA -0.102 56.376 56.400 0.131 0.000 1.050 32 E CB -0.009 29.741 29.700 0.083 0.000 1.068 32 E HN 0.430 nan 8.360 nan 0.000 0.496 33 M N 0.194 119.806 119.600 0.019 0.000 2.446 33 M HA -0.051 4.430 4.480 0.001 0.000 0.263 33 M C 1.834 178.097 176.300 -0.062 0.000 1.066 33 M CA 1.414 56.705 55.300 -0.014 0.000 1.087 33 M CB -0.180 32.404 32.600 -0.027 0.000 1.406 33 M HN 0.054 nan 8.290 nan 0.000 0.459 34 G N -1.178 107.543 108.800 -0.133 0.000 2.744 34 G HA2 -0.067 3.893 3.960 0.001 0.000 0.211 34 G HA3 -0.067 3.893 3.960 0.001 0.000 0.211 34 G C 0.324 174.935 174.900 -0.483 0.000 1.143 34 G CA 0.180 45.092 45.100 -0.314 0.000 0.788 34 G HN 0.496 nan 8.290 nan 0.000 0.534 35 H N -0.016 119.045 119.070 -0.014 0.000 2.423 35 H HA 0.195 4.751 4.556 0.001 0.000 0.237 35 H C -1.875 173.448 175.328 -0.008 0.000 1.391 35 H CA -1.483 54.559 56.048 -0.010 0.000 1.453 35 H CB 1.780 31.536 29.762 -0.010 0.000 1.484 35 H HN 0.087 nan 8.280 nan 0.000 0.505 36 P HA -0.210 nan 4.420 nan 0.000 0.217 36 P C 1.587 178.913 177.300 0.043 0.000 1.148 36 P CA 1.282 64.403 63.100 0.035 0.000 0.828 36 P CB 0.329 32.036 31.700 0.013 0.000 0.783 37 E N 0.658 120.891 120.200 0.055 0.000 2.265 37 E HA -0.152 4.199 4.350 0.001 0.000 0.196 37 E C 1.558 178.179 176.600 0.035 0.000 0.996 37 E CA 0.948 57.372 56.400 0.040 0.000 0.832 37 E CB -0.961 28.763 29.700 0.040 0.000 0.756 37 E HN 0.382 nan 8.360 nan 0.000 0.491 38 I N -2.139 118.457 120.570 0.044 0.000 3.855 38 I HA 0.408 4.579 4.170 0.001 0.000 0.327 38 I C 1.668 177.802 176.117 0.028 0.000 1.359 38 I CA -0.043 61.274 61.300 0.028 0.000 1.142 38 I CB 0.280 38.289 38.000 0.015 0.000 1.041 38 I HN -0.023 nan 8.210 nan 0.000 0.403 39 G N 1.635 110.452 108.800 0.029 0.000 2.440 39 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 39 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 39 G C 1.089 176.002 174.900 0.021 0.000 1.154 39 G CA 1.125 46.239 45.100 0.023 0.000 0.767 39 G HN 0.385 nan 8.290 nan 0.000 0.552 40 D N 0.787 121.201 120.400 0.023 0.000 2.178 40 D HA 0.015 4.656 4.640 0.001 0.000 0.201 40 D C 2.744 179.063 176.300 0.031 0.000 0.980 40 D CA 1.131 55.146 54.000 0.026 0.000 0.842 40 D CB -0.318 40.497 40.800 0.025 0.000 0.948 40 D HN 0.328 nan 8.370 nan 0.000 0.472 41 A N 0.727 123.564 122.820 0.027 0.000 1.897 41 A HA -0.086 4.235 4.320 0.001 0.000 0.215 41 A C 2.127 179.726 177.584 0.025 0.000 1.181 41 A CA 0.582 52.636 52.037 0.029 0.000 0.620 41 A CB -0.353 18.660 19.000 0.021 0.000 0.821 41 A HN 0.093 nan 8.150 nan 0.000 0.443 42 I N 0.232 120.812 120.570 0.018 0.000 2.286 42 I HA -0.233 3.938 4.170 0.001 0.000 0.248 42 I C 2.899 179.021 176.117 0.008 0.000 1.115 42 I CA 1.421 62.726 61.300 0.008 0.000 1.392 42 I CB -1.553 36.451 38.000 0.007 0.000 1.065 42 I HN 0.365 nan 8.210 nan 0.000 0.418 43 A N 0.934 123.765 122.820 0.017 0.000 1.902 43 A HA -0.255 4.066 4.320 0.001 0.000 0.217 43 A C 2.439 180.046 177.584 0.039 0.000 1.181 43 A CA 1.992 54.044 52.037 0.023 0.000 0.623 43 A CB -0.552 18.465 19.000 0.028 0.000 0.818 43 A HN 0.322 nan 8.150 nan 0.000 0.443 44 R N -0.317 120.214 120.500 0.052 0.000 2.081 44 R HA -0.088 4.252 4.340 0.001 0.000 0.235 44 R C 1.857 178.193 176.300 0.060 0.000 1.131 44 R CA 1.711 57.861 56.100 0.083 0.000 0.960 44 R CB -1.004 29.354 30.300 0.096 0.000 0.856 44 R HN 0.404 nan 8.270 nan 0.000 0.436 45 L N 1.162 122.404 121.223 0.032 0.000 2.012 45 L HA -0.153 4.187 4.340 0.001 0.000 0.210 45 L C 2.203 179.061 176.870 -0.020 0.000 1.073 45 L CA 2.292 57.134 54.840 0.003 0.000 0.748 45 L CB -0.794 41.261 42.059 -0.006 0.000 0.891 45 L HN 0.328 nan 8.230 nan 0.000 0.431 46 K N -0.522 119.867 120.400 -0.017 0.000 2.032 46 K HA -0.284 4.037 4.320 0.001 0.000 0.209 46 K C 2.199 178.796 176.600 -0.004 0.000 1.048 46 K CA 2.041 58.311 56.287 -0.028 0.000 0.927 46 K CB -0.324 32.162 32.500 -0.024 0.000 0.712 46 K HN 0.560 nan 8.250 nan 0.000 0.441 47 E N -0.031 120.179 120.200 0.016 0.000 2.077 47 E HA -0.176 4.174 4.350 0.001 0.000 0.193 47 E C 1.862 178.388 176.600 -0.123 0.000 0.989 47 E CA 1.399 57.816 56.400 0.029 0.000 0.800 47 E CB 0.092 29.862 29.700 0.116 0.000 0.746 47 E HN 0.183 nan 8.360 nan 0.000 0.452 48 V N 1.276 121.065 119.914 -0.208 0.000 2.287 48 V HA -0.297 3.824 4.120 0.001 0.000 0.248 48 V C 2.489 178.445 176.094 -0.230 0.000 1.053 48 V CA 1.732 63.767 62.300 -0.442 0.000 1.027 48 V CB -0.489 31.188 31.823 -0.244 0.000 0.646 48 V HN 0.328 nan 8.190 nan 0.000 0.447 49 L N -0.432 120.758 121.223 -0.056 0.000 2.012 49 L HA -0.217 4.124 4.340 0.001 0.000 0.210 49 L C 2.561 179.549 176.870 0.197 0.000 1.073 49 L CA 1.873 56.771 54.840 0.097 0.000 0.748 49 L CB -0.600 41.511 42.059 0.086 0.000 0.891 49 L HN 0.370 nan 8.230 nan 0.000 0.431 50 E N -1.399 118.893 120.200 0.154 0.000 2.152 50 E HA -0.218 4.133 4.350 0.001 0.000 0.192 50 E C 1.915 178.561 176.600 0.076 0.000 0.983 50 E CA 0.914 57.418 56.400 0.174 0.000 0.818 50 E CB -0.012 29.781 29.700 0.155 0.000 0.758 50 E HN 0.441 nan 8.360 nan 0.000 0.467 51 Y N 0.990 121.233 120.300 -0.096 0.000 2.337 51 Y HA -0.005 4.545 4.550 0.001 0.000 0.293 51 Y C 1.590 177.439 175.900 -0.085 0.000 1.123 51 Y CA 1.082 59.123 58.100 -0.099 0.000 1.201 51 Y CB 0.471 38.795 38.460 -0.226 0.000 1.011 51 Y HN -0.032 nan 8.280 nan 0.000 0.545 52 N N -1.296 117.421 118.700 0.029 0.000 2.227 52 N HA 0.182 4.922 4.740 0.001 0.000 0.196 52 N C 0.979 176.535 175.510 0.076 0.000 1.142 52 N CA 0.802 53.882 53.050 0.051 0.000 0.887 52 N CB 0.691 39.171 38.487 -0.012 0.000 1.022 52 N HN 0.263 nan 8.380 nan 0.000 0.500 53 A N 0.167 123.039 122.820 0.087 0.000 2.390 53 A HA 0.326 4.647 4.320 0.001 0.000 0.232 53 A C 0.377 178.031 177.584 0.116 0.000 1.233 53 A CA 0.138 52.281 52.037 0.178 0.000 0.907 53 A CB 0.542 19.731 19.000 0.314 0.000 0.967 53 A HN -0.030 nan 8.150 nan 0.000 0.512 54 I N -1.010 119.546 120.570 -0.024 0.000 2.569 54 I HA 0.581 4.751 4.170 0.001 0.000 0.296 54 I C 1.121 177.226 176.117 -0.019 0.000 1.028 54 I CA 0.594 61.892 61.300 -0.004 0.000 1.082 54 I CB 1.116 39.008 38.000 -0.179 0.000 1.264 54 I HN 0.374 nan 8.210 nan 0.000 0.429 55 G N 3.769 112.567 108.800 -0.003 0.000 2.192 55 G HA2 -0.120 3.841 3.960 0.001 0.000 0.193 55 G HA3 -0.120 3.841 3.960 0.001 0.000 0.193 55 G C 0.397 175.155 174.900 -0.236 0.000 0.999 55 G CA -0.173 44.866 45.100 -0.102 0.000 0.659 55 G HN 0.996 nan 8.290 nan 0.000 0.503 56 G N -0.417 108.091 108.800 -0.487 0.000 2.583 56 G HA2 0.571 4.531 3.960 0.001 0.000 0.280 56 G HA3 0.571 4.531 3.960 0.001 0.000 0.280 56 G C 0.750 175.192 174.900 -0.763 0.000 1.376 56 G CA 0.198 44.994 45.100 -0.506 0.000 1.043 56 G HN 0.239 nan 8.290 nan 0.000 0.538 57 K N -1.437 118.682 120.400 -0.467 0.000 2.361 57 K HA 0.135 4.455 4.320 0.001 0.000 0.196 57 K C -0.182 176.311 176.600 -0.178 0.000 1.039 57 K CA 0.119 56.244 56.287 -0.270 0.000 1.001 57 K CB -0.035 32.406 32.500 -0.098 0.000 0.795 57 K HN 0.521 nan 8.250 nan 0.000 0.495 58 Y N -0.675 119.603 120.300 -0.037 0.000 4.409 58 Y HA -0.328 4.223 4.550 0.001 0.000 0.228 58 Y C 0.905 176.699 175.900 -0.177 0.000 1.108 58 Y CA -0.031 58.005 58.100 -0.106 0.000 1.955 58 Y CB -2.548 35.881 38.460 -0.053 0.000 1.615 58 Y HN 0.181 nan 8.280 nan 0.000 0.665 59 N N 0.586 119.256 118.700 -0.049 0.000 2.149 59 N HA -0.118 4.622 4.740 0.001 0.000 0.188 59 N C 1.810 177.236 175.510 -0.141 0.000 1.019 59 N CA 1.776 54.777 53.050 -0.082 0.000 0.857 59 N CB -0.189 38.196 38.487 -0.170 0.000 0.997 59 N HN 0.608 nan 8.380 nan 0.000 0.426 60 R N -0.200 120.177 120.500 -0.205 0.000 2.073 60 R HA 0.029 4.369 4.340 0.001 0.000 0.229 60 R C 2.333 178.500 176.300 -0.221 0.000 1.120 60 R CA 1.239 57.193 56.100 -0.242 0.000 0.967 60 R CB -0.531 29.647 30.300 -0.202 0.000 0.862 60 R HN 0.207 nan 8.270 nan 0.000 0.436 61 G N 1.020 109.656 108.800 -0.275 0.000 2.402 61 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 61 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 61 G C 1.426 175.834 174.900 -0.821 0.000 1.162 61 G CA 0.350 45.158 45.100 -0.486 0.000 0.777 61 G HN 0.108 nan 8.290 nan 0.000 0.539 62 L N 0.616 121.332 121.223 -0.846 0.000 2.127 62 L HA -0.101 4.240 4.340 0.001 0.000 0.211 62 L C 3.145 179.735 176.870 -0.466 0.000 1.089 62 L CA 1.420 55.847 54.840 -0.688 0.000 0.757 62 L CB -0.603 41.266 42.059 -0.318 0.000 0.899 62 L HN 0.180 nan 8.230 nan 0.000 0.434 63 T N -0.724 113.695 114.554 -0.225 0.000 2.788 63 T HA -0.151 4.200 4.350 0.001 0.000 0.268 63 T C 2.015 176.594 174.700 -0.201 0.000 1.044 63 T CA 1.248 63.263 62.100 -0.143 0.000 1.139 63 T CB -0.160 68.688 68.868 -0.034 0.000 0.867 63 T HN 0.069 nan 8.240 nan 0.000 0.454 64 V N 1.257 121.052 119.914 -0.198 0.000 2.255 64 V HA -0.174 3.946 4.120 0.001 0.000 0.247 64 V C 2.654 178.688 176.094 -0.099 0.000 1.051 64 V CA 1.515 63.736 62.300 -0.130 0.000 1.018 64 V CB -0.772 30.995 31.823 -0.093 0.000 0.641 64 V HN 0.319 nan 8.190 nan 0.000 0.445 65 V N -0.466 119.353 119.914 -0.159 0.000 2.295 65 V HA -0.221 3.900 4.120 0.001 0.000 0.246 65 V C 2.399 178.460 176.094 -0.056 0.000 1.049 65 V CA 1.958 64.216 62.300 -0.070 0.000 1.024 65 V CB -0.469 31.301 31.823 -0.089 0.000 0.648 65 V HN 0.393 nan 8.190 nan 0.000 0.447 66 V N 0.324 120.097 119.914 -0.236 0.000 2.261 66 V HA -0.255 3.865 4.120 0.001 0.000 0.246 66 V C 2.727 178.723 176.094 -0.164 0.000 1.047 66 V CA 2.106 64.240 62.300 -0.277 0.000 1.015 66 V CB -1.163 30.288 31.823 -0.620 0.000 0.642 66 V HN 0.559 nan 8.190 nan 0.000 0.446 67 A N -0.723 122.002 122.820 -0.158 0.000 1.972 67 A HA -0.245 4.076 4.320 0.001 0.000 0.219 67 A C 2.100 179.642 177.584 -0.070 0.000 1.169 67 A CA 2.020 53.974 52.037 -0.137 0.000 0.635 67 A CB -0.703 18.199 19.000 -0.162 0.000 0.810 67 A HN 0.549 nan 8.150 nan 0.000 0.446 68 F N 0.618 120.481 119.950 -0.145 0.000 2.102 68 F HA -0.145 4.382 4.527 0.001 0.000 0.298 68 F C 2.433 178.183 175.800 -0.083 0.000 1.105 68 F CA 1.789 59.724 58.000 -0.108 0.000 1.239 68 F CB -0.204 38.744 39.000 -0.086 0.000 0.991 68 F HN 0.076 nan 8.300 nan 0.000 0.474 69 R N 0.400 120.911 120.500 0.018 0.000 2.117 69 R HA -0.188 4.152 4.340 0.001 0.000 0.243 69 R C 1.944 178.156 176.300 -0.147 0.000 1.143 69 R CA 1.929 57.988 56.100 -0.069 0.000 0.968 69 R CB -0.636 29.670 30.300 0.010 0.000 0.863 69 R HN 0.490 nan 8.270 nan 0.000 0.444 70 E N -0.107 120.009 120.200 -0.141 0.000 2.385 70 E HA 0.013 4.364 4.350 0.001 0.000 0.194 70 E C 1.596 178.100 176.600 -0.160 0.000 1.013 70 E CA 0.361 56.681 56.400 -0.134 0.000 0.866 70 E CB 0.302 29.929 29.700 -0.122 0.000 0.832 70 E HN 0.265 nan 8.360 nan 0.000 0.500 71 L N 0.001 121.095 121.223 -0.215 0.000 2.609 71 L HA 0.176 4.517 4.340 0.001 0.000 0.230 71 L C 0.165 176.886 176.870 -0.249 0.000 1.087 71 L CA -0.048 54.667 54.840 -0.207 0.000 0.874 71 L CB 1.025 42.966 42.059 -0.197 0.000 1.114 71 L HN -0.123 nan 8.230 nan 0.000 0.488 72 V N 0.714 120.398 119.914 -0.383 0.000 2.398 72 V HA 0.140 4.260 4.120 0.001 0.000 0.286 72 V C 0.244 176.183 176.094 -0.259 0.000 1.026 72 V CA -0.824 61.230 62.300 -0.410 0.000 0.868 72 V CB 1.717 33.030 31.823 -0.851 0.000 0.982 72 V HN 0.142 nan 8.190 nan 0.000 0.443 73 E N 6.510 126.615 120.200 -0.158 0.000 2.465 73 E HA 0.012 4.363 4.350 0.001 0.000 0.260 73 E C -1.595 174.955 176.600 -0.083 0.000 0.980 73 E CA -1.154 55.189 56.400 -0.096 0.000 0.927 73 E CB 1.144 30.810 29.700 -0.057 0.000 0.934 73 E HN 0.408 nan 8.360 nan 0.000 0.459 74 P HA -0.230 nan 4.420 nan 0.000 0.217 74 P C 0.783 178.078 177.300 -0.009 0.000 1.148 74 P CA 1.586 64.666 63.100 -0.032 0.000 0.828 74 P CB -0.009 31.679 31.700 -0.020 0.000 0.783 75 R N -0.031 120.464 120.500 -0.008 0.000 2.276 75 R HA 0.043 4.383 4.340 0.001 0.000 0.203 75 R C 1.393 177.702 176.300 0.015 0.000 1.017 75 R CA 1.021 57.124 56.100 0.006 0.000 1.010 75 R CB -0.527 29.775 30.300 0.004 0.000 0.900 75 R HN 0.160 nan 8.270 nan 0.000 0.469 76 K N 0.794 121.198 120.400 0.006 0.000 2.374 76 K HA 0.082 4.402 4.320 0.001 0.000 0.196 76 K C 0.223 176.858 176.600 0.059 0.000 1.023 76 K CA 0.053 56.355 56.287 0.026 0.000 1.103 76 K CB 0.667 33.173 32.500 0.009 0.000 0.848 76 K HN 0.266 nan 8.250 nan 0.000 0.528 77 Q N 2.699 122.530 119.800 0.052 0.000 3.170 77 Q HA -0.004 4.336 4.340 0.001 0.000 0.346 77 Q C -0.541 175.535 176.000 0.126 0.000 1.333 77 Q CA -0.266 55.612 55.803 0.124 0.000 0.958 77 Q CB -0.008 28.787 28.738 0.094 0.000 1.600 77 Q HN 0.284 nan 8.270 nan 0.000 0.482 78 D N -0.437 120.031 120.400 0.113 0.000 2.372 78 D HA -0.029 4.612 4.640 0.001 0.000 0.243 78 D C 0.912 177.271 176.300 0.098 0.000 1.297 78 D CA -0.002 54.052 54.000 0.090 0.000 0.958 78 D CB 0.701 41.542 40.800 0.070 0.000 1.114 78 D HN 0.153 nan 8.370 nan 0.000 0.496 79 A N -0.075 122.793 122.820 0.079 0.000 1.969 79 A HA -0.175 4.146 4.320 0.001 0.000 0.218 79 A C 1.631 179.247 177.584 0.053 0.000 1.169 79 A CA 1.537 53.624 52.037 0.084 0.000 0.635 79 A CB -0.455 18.593 19.000 0.080 0.000 0.810 79 A HN 0.507 nan 8.150 nan 0.000 0.445 80 D N -0.559 119.861 120.400 0.034 0.000 2.149 80 D HA -0.023 4.617 4.640 0.001 0.000 0.201 80 D C 2.211 178.497 176.300 -0.023 0.000 0.972 80 D CA 1.353 55.352 54.000 -0.001 0.000 0.835 80 D CB -0.190 40.612 40.800 0.004 0.000 0.966 80 D HN 0.333 nan 8.370 nan 0.000 0.476 81 S N 0.264 115.987 115.700 0.038 0.000 2.383 81 S HA -0.070 4.400 4.470 0.001 0.000 0.227 81 S C 1.810 176.345 174.600 -0.109 0.000 1.026 81 S CA 0.215 58.455 58.200 0.068 0.000 0.981 81 S CB -0.123 63.238 63.200 0.268 0.000 0.818 81 S HN 0.141 nan 8.310 nan 0.000 0.472 82 L N 1.865 123.079 121.223 -0.016 0.000 2.046 82 L HA -0.113 4.227 4.340 0.001 0.000 0.208 82 L C 2.453 179.116 176.870 -0.345 0.000 1.077 82 L CA 1.849 56.655 54.840 -0.056 0.000 0.747 82 L CB -0.633 41.508 42.059 0.137 0.000 0.896 82 L HN 0.298 nan 8.230 nan 0.000 0.432 83 Q N -0.784 118.766 119.800 -0.417 0.000 2.084 83 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 83 Q C 2.317 177.598 176.000 -1.199 0.000 0.978 83 Q CA 1.726 56.910 55.803 -1.032 0.000 0.844 83 Q CB -0.087 28.389 28.738 -0.436 0.000 0.898 83 Q HN 0.427 nan 8.270 nan 0.000 0.426 84 R N -0.284 119.865 120.500 -0.585 0.000 2.092 84 R HA -0.070 4.271 4.340 0.001 0.000 0.231 84 R C 2.338 178.334 176.300 -0.506 0.000 1.119 84 R CA 0.946 56.789 56.100 -0.427 0.000 0.970 84 R CB -0.395 29.823 30.300 -0.136 0.000 0.864 84 R HN 0.346 nan 8.270 nan 0.000 0.440 85 A N 1.865 124.287 122.820 -0.664 0.000 1.865 85 A HA -0.176 4.145 4.320 0.001 0.000 0.217 85 A C 1.934 179.373 177.584 -0.242 0.000 1.191 85 A CA 1.434 53.069 52.037 -0.671 0.000 0.623 85 A CB -0.970 17.382 19.000 -1.080 0.000 0.826 85 A HN 0.721 nan 8.150 nan 0.000 0.444 86 W N -1.097 120.112 121.300 -0.151 0.000 2.905 86 W HA 0.074 4.734 4.660 0.001 0.000 0.251 86 W C 1.093 177.686 176.519 0.122 0.000 1.305 86 W CA 0.923 58.316 57.345 0.081 0.000 1.465 86 W CB -1.098 28.425 29.460 0.104 0.000 1.122 86 W HN 0.198 nan 8.180 nan 0.000 0.659 87 T N 2.316 116.733 114.554 -0.228 0.000 2.770 87 T HA -0.155 4.196 4.350 0.001 0.000 0.263 87 T C 2.124 176.807 174.700 -0.028 0.000 1.039 87 T CA 1.863 63.806 62.100 -0.261 0.000 1.142 87 T CB -0.499 67.800 68.868 -0.948 0.000 0.868 87 T HN -0.021 nan 8.240 nan 0.000 0.435 88 V N 1.496 121.373 119.914 -0.062 0.000 2.407 88 V HA -0.100 4.021 4.120 0.001 0.000 0.248 88 V C 2.808 179.011 176.094 0.182 0.000 1.055 88 V CA 1.876 64.210 62.300 0.057 0.000 1.049 88 V CB -1.337 30.514 31.823 0.047 0.000 0.662 88 V HN 0.593 nan 8.190 nan 0.000 0.455 89 G N -1.279 107.635 108.800 0.189 0.000 2.446 89 G HA2 -0.282 3.678 3.960 0.001 0.000 0.217 89 G HA3 -0.282 3.678 3.960 0.001 0.000 0.217 89 G C 1.359 176.444 174.900 0.308 0.000 1.168 89 G CA 0.699 45.911 45.100 0.188 0.000 0.771 89 G HN 0.586 nan 8.290 nan 0.000 0.551 90 W N 0.127 121.710 121.300 0.471 0.000 2.392 90 W HA -0.041 4.619 4.660 0.001 0.000 0.279 90 W C 2.762 179.391 176.519 0.184 0.000 1.225 90 W CA 0.417 57.961 57.345 0.331 0.000 1.233 90 W CB -0.325 29.229 29.460 0.157 0.000 1.122 90 W HN 0.187 nan 8.180 nan 0.000 0.561 91 C N -1.050 118.417 119.300 0.280 0.000 2.429 91 C HA -0.186 4.275 4.460 0.001 0.000 0.277 91 C C 2.614 177.752 174.990 0.247 0.000 1.262 91 C CA 1.049 60.105 59.018 0.064 0.000 1.733 91 C CB -1.291 26.269 27.740 -0.299 0.000 2.010 91 C HN 0.153 nan 8.230 nan 0.000 0.483 92 V N 0.773 120.921 119.914 0.391 0.000 2.427 92 V HA -0.153 3.967 4.120 0.001 0.000 0.248 92 V C 2.503 178.758 176.094 0.269 0.000 1.051 92 V CA 1.718 64.247 62.300 0.381 0.000 1.048 92 V CB -0.640 31.308 31.823 0.208 0.000 0.666 92 V HN 0.517 nan 8.190 nan 0.000 0.456 93 E N 0.210 120.557 120.200 0.245 0.000 2.106 93 E HA -0.129 4.221 4.350 0.001 0.000 0.192 93 E C 2.229 179.004 176.600 0.291 0.000 0.984 93 E CA 1.039 57.590 56.400 0.252 0.000 0.806 93 E CB -0.238 29.598 29.700 0.226 0.000 0.750 93 E HN 0.518 nan 8.360 nan 0.000 0.458 94 L N 0.287 121.689 121.223 0.297 0.000 2.056 94 L HA -0.171 4.170 4.340 0.001 0.000 0.207 94 L C 2.570 179.502 176.870 0.104 0.000 1.078 94 L CA 0.467 55.428 54.840 0.202 0.000 0.749 94 L CB -0.397 41.739 42.059 0.129 0.000 0.901 94 L HN 0.136 nan 8.230 nan 0.000 0.433 95 L N 0.181 121.449 121.223 0.076 0.000 2.012 95 L HA -0.261 4.080 4.340 0.001 0.000 0.210 95 L C 2.620 179.319 176.870 -0.284 0.000 1.073 95 L CA 1.874 56.653 54.840 -0.102 0.000 0.748 95 L CB -0.531 41.548 42.059 0.033 0.000 0.891 95 L HN 0.257 nan 8.230 nan 0.000 0.431 96 Q N -0.307 119.525 119.800 0.052 0.000 2.096 96 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 96 Q C 2.121 178.208 176.000 0.144 0.000 0.982 96 Q CA 2.322 58.246 55.803 0.201 0.000 0.850 96 Q CB -0.495 28.432 28.738 0.314 0.000 0.901 96 Q HN 0.569 nan 8.270 nan 0.000 0.422 97 A N 0.015 122.924 122.820 0.149 0.000 1.902 97 A HA -0.152 4.169 4.320 0.001 0.000 0.217 97 A C 1.989 179.675 177.584 0.169 0.000 1.181 97 A CA 1.448 53.581 52.037 0.160 0.000 0.623 97 A CB -1.154 17.948 19.000 0.171 0.000 0.818 97 A HN 0.629 nan 8.150 nan 0.000 0.443 98 F N 0.405 120.322 119.950 -0.054 0.000 2.065 98 F HA -0.217 4.311 4.527 0.001 0.000 0.298 98 F C 1.857 177.685 175.800 0.046 0.000 1.112 98 F CA 1.630 59.590 58.000 -0.067 0.000 1.212 98 F CB -0.890 37.977 39.000 -0.221 0.000 0.975 98 F HN 0.207 nan 8.300 nan 0.000 0.476 99 F N 0.660 120.446 119.950 -0.273 0.000 2.126 99 F HA -0.177 4.351 4.527 0.001 0.000 0.299 99 F C 2.452 178.142 175.800 -0.183 0.000 1.096 99 F CA 1.198 58.941 58.000 -0.429 0.000 1.255 99 F CB -1.449 37.332 39.000 -0.364 0.000 0.997 99 F HN 0.048 nan 8.300 nan 0.000 0.479 100 L N -1.082 120.236 121.223 0.158 0.000 2.072 100 L HA -0.151 4.189 4.340 0.001 0.000 0.205 100 L C 2.402 179.355 176.870 0.139 0.000 1.079 100 L CA 0.606 55.535 54.840 0.148 0.000 0.752 100 L CB -0.858 41.302 42.059 0.168 0.000 0.906 100 L HN -0.050 nan 8.230 nan 0.000 0.436 101 V N 0.445 120.455 119.914 0.159 0.000 2.287 101 V HA -0.316 3.804 4.120 0.001 0.000 0.248 101 V C 2.761 178.931 176.094 0.127 0.000 1.053 101 V CA 2.014 64.439 62.300 0.208 0.000 1.027 101 V CB -0.851 31.119 31.823 0.245 0.000 0.646 101 V HN 0.488 nan 8.190 nan 0.000 0.447 102 A N -0.092 122.761 122.820 0.055 0.000 1.897 102 A HA -0.251 4.069 4.320 0.001 0.000 0.215 102 A C 2.043 179.596 177.584 -0.051 0.000 1.181 102 A CA 1.900 53.929 52.037 -0.013 0.000 0.620 102 A CB -0.663 18.291 19.000 -0.076 0.000 0.821 102 A HN 0.616 nan 8.150 nan 0.000 0.443 103 D N -0.367 120.015 120.400 -0.030 0.000 2.144 103 D HA -0.159 4.481 4.640 0.001 0.000 0.199 103 D C 1.204 177.489 176.300 -0.024 0.000 0.984 103 D CA 1.444 55.427 54.000 -0.029 0.000 0.834 103 D CB -0.071 40.728 40.800 -0.001 0.000 0.955 103 D HN 0.332 nan 8.370 nan 0.000 0.465 104 D N -0.266 120.142 120.400 0.014 0.000 2.144 104 D HA -0.100 4.540 4.640 0.001 0.000 0.200 104 D C 2.177 178.363 176.300 -0.190 0.000 0.978 104 D CA 0.600 54.633 54.000 0.054 0.000 0.833 104 D CB -0.167 40.774 40.800 0.235 0.000 0.961 104 D HN 0.395 nan 8.370 nan 0.000 0.470 105 I N 0.275 120.549 120.570 -0.494 0.000 2.179 105 I HA -0.256 3.914 4.170 0.001 0.000 0.242 105 I C 2.433 178.324 176.117 -0.377 0.000 1.088 105 I CA 0.983 61.767 61.300 -0.860 0.000 1.357 105 I CB -0.199 37.465 38.000 -0.561 0.000 1.051 105 I HN -0.038 nan 8.210 nan 0.000 0.409 106 M N -0.216 119.266 119.600 -0.198 0.000 2.349 106 M HA -0.125 4.355 4.480 0.001 0.000 0.266 106 M C 0.840 177.101 176.300 -0.065 0.000 1.076 106 M CA 1.255 56.491 55.300 -0.107 0.000 1.126 106 M CB -0.196 32.359 32.600 -0.074 0.000 1.392 106 M HN 0.130 nan 8.290 nan 0.000 0.440 107 D N -0.105 120.263 120.400 -0.052 0.000 2.339 107 D HA 0.083 4.723 4.640 0.001 0.000 0.217 107 D C 0.211 176.519 176.300 0.012 0.000 1.050 107 D CA 0.271 54.263 54.000 -0.013 0.000 0.856 107 D CB 0.161 40.962 40.800 0.002 0.000 0.922 107 D HN 0.038 nan 8.370 nan 0.000 0.518 108 S N 0.055 115.764 115.700 0.014 0.000 3.559 108 S HA -0.173 4.297 4.470 0.001 0.000 0.369 108 S C 0.411 175.113 174.600 0.169 0.000 0.987 108 S CA 0.209 58.480 58.200 0.119 0.000 1.187 108 S CB -1.430 61.815 63.200 0.075 0.000 0.914 108 S HN 0.181 nan 8.310 nan 0.000 0.480 109 S N -0.138 115.687 115.700 0.207 0.000 2.614 109 S HA 0.516 4.987 4.470 0.001 0.000 0.265 109 S C 1.528 176.239 174.600 0.184 0.000 1.303 109 S CA -0.623 57.678 58.200 0.168 0.000 1.000 109 S CB 0.891 64.180 63.200 0.149 0.000 0.935 109 S HN 0.429 nan 8.310 nan 0.000 0.551 110 L N 0.526 121.802 121.223 0.087 0.000 2.433 110 L HA 0.191 4.531 4.340 0.001 0.000 0.200 110 L C 0.980 177.870 176.870 0.033 0.000 1.059 110 L CA 0.344 55.200 54.840 0.026 0.000 0.835 110 L CB -0.083 41.979 42.059 0.005 0.000 1.076 110 L HN 0.701 nan 8.230 nan 0.000 0.481 111 T N -1.595 112.992 114.554 0.055 0.000 2.907 111 T HA 0.707 5.057 4.350 0.001 0.000 0.292 111 T C -0.751 173.997 174.700 0.081 0.000 1.043 111 T CA -0.743 61.395 62.100 0.063 0.000 1.003 111 T CB 2.961 71.850 68.868 0.035 0.000 1.084 111 T HN 0.004 nan 8.240 nan 0.000 0.483 112 R N 0.560 121.115 120.500 0.091 0.000 2.548 112 R HA 0.580 4.921 4.340 0.001 0.000 0.280 112 R C -0.468 175.857 176.300 0.041 0.000 1.061 112 R CA -0.564 55.587 56.100 0.084 0.000 0.915 112 R CB 0.791 31.176 30.300 0.142 0.000 1.210 112 R HN 0.798 nan 8.270 nan 0.000 0.442 113 R N 3.204 123.711 120.500 0.012 0.000 3.405 113 R HA -0.231 4.109 4.340 0.001 0.000 0.258 113 R C 0.662 176.941 176.300 -0.035 0.000 1.030 113 R CA 1.294 57.377 56.100 -0.027 0.000 0.691 113 R CB -1.733 28.535 30.300 -0.054 0.000 1.093 113 R HN 1.227 nan 8.270 nan 0.000 0.448 114 G N -1.146 107.646 108.800 -0.014 0.000 2.179 114 G HA2 -0.376 3.584 3.960 0.001 0.000 0.260 114 G HA3 -0.376 3.584 3.960 0.001 0.000 0.260 114 G C -0.024 174.872 174.900 -0.008 0.000 0.977 114 G CA 0.778 45.870 45.100 -0.013 0.000 0.641 114 G HN 0.637 nan 8.290 nan 0.000 0.533 115 Q N -0.803 118.996 119.800 -0.001 0.000 2.528 115 Q HA 0.770 5.110 4.340 0.001 0.000 0.289 115 Q C 0.197 176.260 176.000 0.106 0.000 1.091 115 Q CA -1.339 54.484 55.803 0.034 0.000 0.797 115 Q CB 2.002 30.718 28.738 -0.037 0.000 1.466 115 Q HN 0.476 nan 8.270 nan 0.000 0.436 116 I N 1.038 121.700 120.570 0.154 0.000 2.752 116 I HA 0.014 4.184 4.170 0.001 0.000 0.287 116 I C -0.305 175.955 176.117 0.237 0.000 1.188 116 I CA -0.467 60.913 61.300 0.134 0.000 1.427 116 I CB 0.484 38.529 38.000 0.074 0.000 1.365 116 I HN 0.778 nan 8.210 nan 0.000 0.585 117 C N 8.041 127.430 119.300 0.149 0.000 2.597 117 C HA -0.131 4.330 4.460 0.001 0.000 0.412 117 C C 1.693 176.833 174.990 0.250 0.000 1.348 117 C CA -0.175 58.990 59.018 0.245 0.000 1.769 117 C CB -0.155 27.715 27.740 0.217 0.000 2.641 117 C HN 1.050 nan 8.230 nan 0.000 0.612 118 W N 2.493 123.913 121.300 0.201 0.000 2.302 118 W HA -0.260 4.401 4.660 0.001 0.000 0.320 118 W C 2.094 178.604 176.519 -0.015 0.000 1.241 118 W CA 2.329 59.669 57.345 -0.009 0.000 1.264 118 W CB -0.484 29.030 29.460 0.090 0.000 1.154 118 W HN 1.002 nan 8.180 nan 0.000 0.483 119 Y N 0.721 121.005 120.300 -0.027 0.000 2.421 119 Y HA -0.086 4.464 4.550 0.001 0.000 0.292 119 Y C 2.175 177.972 175.900 -0.171 0.000 1.136 119 Y CA 1.436 59.436 58.100 -0.166 0.000 1.255 119 Y CB -1.326 37.125 38.460 -0.016 0.000 0.991 119 Y HN -0.023 nan 8.280 nan 0.000 0.552 120 Q N 1.419 120.708 119.800 -0.853 0.000 2.432 120 Q HA 0.002 4.343 4.340 0.001 0.000 0.205 120 Q C 0.230 176.005 176.000 -0.376 0.000 0.945 120 Q CA 0.371 55.758 55.803 -0.692 0.000 0.924 120 Q CB 0.064 28.420 28.738 -0.636 0.000 1.016 120 Q HN 0.518 nan 8.270 nan 0.000 0.503 121 K N 2.492 122.665 120.400 -0.378 0.000 2.416 121 K HA 0.082 4.403 4.320 0.001 0.000 0.283 121 K C -2.410 173.994 176.600 -0.326 0.000 1.037 121 K CA -1.566 54.516 56.287 -0.342 0.000 0.995 121 K CB 0.594 32.787 32.500 -0.510 0.000 0.938 121 K HN -0.188 nan 8.250 nan 0.000 0.475 122 P HA -0.015 nan 4.420 nan 0.000 0.262 122 P C 0.292 177.474 177.300 -0.196 0.000 1.182 122 P CA 0.834 63.830 63.100 -0.173 0.000 0.761 122 P CB 0.752 32.384 31.700 -0.113 0.000 0.795 123 G N 1.067 109.763 108.800 -0.173 0.000 2.217 123 G HA2 -0.271 3.689 3.960 0.001 0.000 0.246 123 G HA3 -0.271 3.689 3.960 0.001 0.000 0.246 123 G C 0.722 175.490 174.900 -0.220 0.000 0.990 123 G CA 0.275 45.278 45.100 -0.161 0.000 0.627 123 G HN 0.401 nan 8.290 nan 0.000 0.522 124 V N 0.614 120.325 119.914 -0.338 0.000 2.543 124 V HA 0.573 4.693 4.120 0.001 0.000 0.232 124 V C 2.626 178.578 176.094 -0.236 0.000 1.087 124 V CA 2.069 64.109 62.300 -0.433 0.000 1.113 124 V CB -0.983 30.276 31.823 -0.941 0.000 0.779 124 V HN 2.015 nan 8.190 nan 0.000 0.495 125 G N 0.561 109.246 108.800 -0.192 0.000 2.582 125 G HA2 -0.324 3.636 3.960 0.001 0.000 0.288 125 G HA3 -0.324 3.636 3.960 0.001 0.000 0.288 125 G C 0.585 175.504 174.900 0.031 0.000 1.247 125 G CA 0.611 45.691 45.100 -0.034 0.000 0.972 125 G HN 0.420 nan 8.290 nan 0.000 0.557 126 L N 1.068 122.315 121.223 0.041 0.000 2.610 126 L HA 0.082 4.422 4.340 0.001 0.000 0.232 126 L C 2.130 179.032 176.870 0.053 0.000 1.149 126 L CA 0.820 55.690 54.840 0.050 0.000 0.872 126 L CB -0.386 41.695 42.059 0.036 0.000 0.992 126 L HN 0.413 nan 8.230 nan 0.000 0.447 127 D N 1.043 121.464 120.400 0.035 0.000 2.265 127 D HA -0.182 4.458 4.640 0.001 0.000 0.208 127 D C 2.228 178.606 176.300 0.129 0.000 0.977 127 D CA 1.239 55.275 54.000 0.060 0.000 0.871 127 D CB 0.102 40.920 40.800 0.029 0.000 0.925 127 D HN 0.317 nan 8.370 nan 0.000 0.485 128 A N 0.284 123.186 122.820 0.136 0.000 2.076 128 A HA -0.162 4.159 4.320 0.001 0.000 0.220 128 A C 2.229 179.968 177.584 0.259 0.000 1.160 128 A CA 0.726 52.939 52.037 0.294 0.000 0.653 128 A CB -0.634 18.548 19.000 0.303 0.000 0.801 128 A HN 0.255 nan 8.150 nan 0.000 0.455 129 I N -0.362 120.308 120.570 0.166 0.000 2.179 129 I HA -0.265 3.906 4.170 0.001 0.000 0.242 129 I C 2.402 178.621 176.117 0.170 0.000 1.088 129 I CA 1.782 63.172 61.300 0.150 0.000 1.357 129 I CB -0.377 37.683 38.000 0.100 0.000 1.051 129 I HN 0.454 nan 8.210 nan 0.000 0.409 130 N N 0.760 119.548 118.700 0.148 0.000 2.270 130 N HA -0.185 4.555 4.740 0.001 0.000 0.181 130 N C 1.455 177.054 175.510 0.148 0.000 1.016 130 N CA 1.277 54.405 53.050 0.129 0.000 0.870 130 N CB -0.017 38.531 38.487 0.101 0.000 0.979 130 N HN 0.182 nan 8.380 nan 0.000 0.431 131 D N 0.159 120.682 120.400 0.204 0.000 2.117 131 D HA -0.124 4.516 4.640 0.001 0.000 0.197 131 D C 1.810 178.216 176.300 0.175 0.000 0.987 131 D CA 1.340 55.465 54.000 0.208 0.000 0.829 131 D CB -0.563 40.458 40.800 0.369 0.000 0.961 131 D HN 0.429 nan 8.370 nan 0.000 0.460 132 A N 1.502 124.468 122.820 0.244 0.000 1.883 132 A HA -0.209 4.111 4.320 0.001 0.000 0.217 132 A C 2.005 179.769 177.584 0.300 0.000 1.186 132 A CA 1.453 53.691 52.037 0.335 0.000 0.624 132 A CB -0.538 18.697 19.000 0.392 0.000 0.822 132 A HN 0.141 nan 8.150 nan 0.000 0.444 133 N N 0.009 118.829 118.700 0.200 0.000 2.223 133 N HA -0.086 4.654 4.740 0.001 0.000 0.185 133 N C 1.690 177.148 175.510 -0.087 0.000 1.016 133 N CA 1.075 54.119 53.050 -0.010 0.000 0.863 133 N CB -0.420 38.102 38.487 0.057 0.000 0.983 133 N HN 0.499 nan 8.380 nan 0.000 0.429 134 L N 0.813 122.035 121.223 -0.002 0.000 2.046 134 L HA -0.126 4.215 4.340 0.001 0.000 0.208 134 L C 2.224 179.068 176.870 -0.043 0.000 1.077 134 L CA 0.815 55.646 54.840 -0.014 0.000 0.747 134 L CB -0.310 41.762 42.059 0.021 0.000 0.896 134 L HN 0.138 nan 8.230 nan 0.000 0.432 135 L N -0.521 120.687 121.223 -0.024 0.000 2.046 135 L HA -0.260 4.081 4.340 0.001 0.000 0.208 135 L C 2.588 179.384 176.870 -0.124 0.000 1.077 135 L CA 1.434 56.260 54.840 -0.024 0.000 0.747 135 L CB -0.517 41.582 42.059 0.067 0.000 0.896 135 L HN 0.345 nan 8.230 nan 0.000 0.432 136 E N 0.465 120.466 120.200 -0.332 0.000 2.085 136 E HA -0.274 4.076 4.350 0.001 0.000 0.194 136 E C 2.206 178.692 176.600 -0.191 0.000 0.994 136 E CA 1.298 57.390 56.400 -0.512 0.000 0.801 136 E CB -0.025 28.952 29.700 -1.204 0.000 0.743 136 E HN 0.460 nan 8.360 nan 0.000 0.453 137 A N 0.529 123.277 122.820 -0.121 0.000 1.940 137 A HA -0.205 4.115 4.320 0.001 0.000 0.219 137 A C 2.453 180.038 177.584 0.001 0.000 1.176 137 A CA 1.429 53.471 52.037 0.007 0.000 0.631 137 A CB -0.951 18.038 19.000 -0.019 0.000 0.814 137 A HN 0.542 nan 8.150 nan 0.000 0.446 138 C N -0.669 118.593 119.300 -0.063 0.000 2.422 138 C HA -0.083 4.377 4.460 0.001 0.000 0.279 138 C C 2.513 177.417 174.990 -0.142 0.000 1.305 138 C CA 0.795 59.770 59.018 -0.072 0.000 1.757 138 C CB -1.419 26.285 27.740 -0.060 0.000 1.962 138 C HN 0.637 nan 8.230 nan 0.000 0.499 139 I N -0.294 120.113 120.570 -0.272 0.000 2.118 139 I HA -0.277 3.893 4.170 0.001 0.000 0.241 139 I C 2.159 177.921 176.117 -0.591 0.000 1.070 139 I CA 2.057 63.026 61.300 -0.552 0.000 1.327 139 I CB -0.506 36.945 38.000 -0.914 0.000 1.034 139 I HN 0.337 nan 8.210 nan 0.000 0.405 140 Y N 0.345 120.557 120.300 -0.147 0.000 2.457 140 Y HA -0.003 4.548 4.550 0.001 0.000 0.292 140 Y C 2.606 178.490 175.900 -0.026 0.000 1.125 140 Y CA 0.470 58.514 58.100 -0.093 0.000 1.254 140 Y CB -0.402 38.013 38.460 -0.076 0.000 1.012 140 Y HN 0.001 nan 8.280 nan 0.000 0.555 141 R N 0.121 120.655 120.500 0.058 0.000 2.073 141 R HA -0.135 4.205 4.340 0.001 0.000 0.234 141 R C 2.082 178.409 176.300 0.044 0.000 1.134 141 R CA 1.430 57.557 56.100 0.046 0.000 0.952 141 R CB -0.828 29.483 30.300 0.018 0.000 0.850 141 R HN 0.383 nan 8.270 nan 0.000 0.433 142 L N 0.759 121.979 121.223 -0.004 0.000 2.056 142 L HA -0.169 4.171 4.340 0.001 0.000 0.207 142 L C 2.547 179.460 176.870 0.071 0.000 1.078 142 L CA 1.086 55.946 54.840 0.032 0.000 0.749 142 L CB -0.494 41.511 42.059 -0.090 0.000 0.901 142 L HN 0.168 nan 8.230 nan 0.000 0.433 143 L N -0.079 121.145 121.223 0.001 0.000 2.012 143 L HA -0.279 4.062 4.340 0.001 0.000 0.210 143 L C 2.717 179.740 176.870 0.256 0.000 1.073 143 L CA 1.557 56.472 54.840 0.125 0.000 0.748 143 L CB -0.541 41.574 42.059 0.093 0.000 0.891 143 L HN 0.276 nan 8.230 nan 0.000 0.431 144 K N 0.558 121.100 120.400 0.237 0.000 2.026 144 K HA -0.178 4.142 4.320 0.001 0.000 0.208 144 K C 2.160 178.744 176.600 -0.028 0.000 1.048 144 K CA 1.282 57.633 56.287 0.106 0.000 0.929 144 K CB -0.093 32.482 32.500 0.125 0.000 0.713 144 K HN 0.196 nan 8.250 nan 0.000 0.439 145 L N -0.466 120.778 121.223 0.035 0.000 2.083 145 L HA -0.191 4.150 4.340 0.001 0.000 0.209 145 L C 1.720 178.508 176.870 -0.137 0.000 1.083 145 L CA 1.307 56.122 54.840 -0.043 0.000 0.752 145 L CB -0.184 41.889 42.059 0.023 0.000 0.899 145 L HN 0.286 nan 8.230 nan 0.000 0.433 146 Y N -3.203 117.030 120.300 -0.112 0.000 2.483 146 Y HA 0.077 4.628 4.550 0.001 0.000 0.258 146 Y C 1.964 177.791 175.900 -0.123 0.000 1.083 146 Y CA -0.001 58.021 58.100 -0.130 0.000 1.283 146 Y CB 0.347 38.714 38.460 -0.155 0.000 1.178 146 Y HN 0.051 nan 8.280 nan 0.000 0.515 147 C N -0.673 118.649 119.300 0.037 0.000 3.491 147 C HA 0.211 4.672 4.460 0.001 0.000 0.298 147 C C 2.466 177.259 174.990 -0.330 0.000 1.424 147 C CA -0.468 58.540 59.018 -0.016 0.000 1.772 147 C CB -0.354 27.531 27.740 0.242 0.000 2.447 147 C HN 0.411 nan 8.230 nan 0.000 0.670 148 R N 2.143 122.293 120.500 -0.583 0.000 2.117 148 R HA -0.148 4.193 4.340 0.001 0.000 0.243 148 R C 1.311 177.224 176.300 -0.645 0.000 1.143 148 R CA 1.574 57.021 56.100 -1.089 0.000 0.968 148 R CB -0.056 29.855 30.300 -0.649 0.000 0.863 148 R HN 0.606 nan 8.270 nan 0.000 0.444 149 E N 0.045 120.024 120.200 -0.369 0.000 2.479 149 E HA 0.013 4.363 4.350 0.001 0.000 0.193 149 E C -0.127 176.340 176.600 -0.222 0.000 1.049 149 E CA -0.132 56.124 56.400 -0.240 0.000 0.870 149 E CB 0.471 30.066 29.700 -0.175 0.000 0.944 149 E HN 0.288 nan 8.360 nan 0.000 0.492 150 Q N 0.784 120.397 119.800 -0.311 0.000 2.260 150 Q HA 0.104 4.444 4.340 0.001 0.000 0.242 150 Q C -1.540 174.237 176.000 -0.372 0.000 0.932 150 Q CA -1.841 53.693 55.803 -0.448 0.000 0.891 150 Q CB 0.607 28.772 28.738 -0.955 0.000 1.222 150 Q HN -0.005 nan 8.270 nan 0.000 0.453 151 P HA -0.117 nan 4.420 nan 0.000 0.223 151 P C 0.550 177.841 177.300 -0.015 0.000 1.151 151 P CA 1.289 64.337 63.100 -0.086 0.000 0.787 151 P CB -0.005 31.702 31.700 0.012 0.000 0.788 152 Y N -4.058 116.312 120.300 0.117 0.000 2.461 152 Y HA 0.229 4.780 4.550 0.001 0.000 0.277 152 Y C 2.158 178.116 175.900 0.096 0.000 1.182 152 Y CA -1.512 56.644 58.100 0.093 0.000 1.276 152 Y CB -1.655 36.894 38.460 0.148 0.000 1.087 152 Y HN -0.216 nan 8.280 nan 0.000 0.519 153 Y N 1.591 121.845 120.300 -0.076 0.000 2.053 153 Y HA -0.280 4.270 4.550 0.001 0.000 0.277 153 Y C 2.164 178.095 175.900 0.051 0.000 1.159 153 Y CA 1.864 59.962 58.100 -0.003 0.000 1.125 153 Y CB -0.753 37.660 38.460 -0.077 0.000 0.969 153 Y HN 0.317 nan 8.280 nan 0.000 0.492 154 L N 1.176 122.320 121.223 -0.131 0.000 2.083 154 L HA -0.223 4.117 4.340 0.001 0.000 0.209 154 L C 1.981 178.750 176.870 -0.169 0.000 1.083 154 L CA 1.893 56.600 54.840 -0.221 0.000 0.752 154 L CB -1.116 40.880 42.059 -0.104 0.000 0.899 154 L HN 0.250 nan 8.230 nan 0.000 0.433 155 N N -0.415 118.184 118.700 -0.168 0.000 2.104 155 N HA -0.183 4.558 4.740 0.001 0.000 0.190 155 N C 1.905 177.251 175.510 -0.275 0.000 1.024 155 N CA 1.690 54.502 53.050 -0.397 0.000 0.853 155 N CB -0.316 37.724 38.487 -0.746 0.000 1.008 155 N HN 0.392 nan 8.380 nan 0.000 0.424 156 L N 0.622 121.826 121.223 -0.032 0.000 2.056 156 L HA -0.051 4.289 4.340 0.001 0.000 0.207 156 L C 2.223 179.247 176.870 0.256 0.000 1.078 156 L CA 0.731 55.683 54.840 0.187 0.000 0.749 156 L CB -0.329 41.922 42.059 0.320 0.000 0.901 156 L HN 0.114 nan 8.230 nan 0.000 0.433 157 I N -0.123 120.486 120.570 0.065 0.000 2.179 157 I HA -0.302 3.868 4.170 0.001 0.000 0.242 157 I C 2.400 178.627 176.117 0.184 0.000 1.088 157 I CA 1.504 62.876 61.300 0.120 0.000 1.357 157 I CB -0.258 37.660 38.000 -0.137 0.000 1.051 157 I HN 0.312 nan 8.210 nan 0.000 0.409 158 E N 0.361 120.592 120.200 0.053 0.000 2.150 158 E HA -0.227 4.124 4.350 0.001 0.000 0.193 158 E C 2.072 178.744 176.600 0.121 0.000 0.985 158 E CA 0.864 57.296 56.400 0.053 0.000 0.814 158 E CB -0.062 29.626 29.700 -0.021 0.000 0.752 158 E HN 0.308 nan 8.360 nan 0.000 0.466 159 L N 0.087 121.388 121.223 0.130 0.000 2.027 159 L HA -0.121 4.219 4.340 0.001 0.000 0.206 159 L C 1.901 178.858 176.870 0.145 0.000 1.074 159 L CA 1.638 56.566 54.840 0.146 0.000 0.745 159 L CB -0.414 41.720 42.059 0.125 0.000 0.898 159 L HN -0.013 nan 8.230 nan 0.000 0.433 160 F N -0.626 119.437 119.950 0.188 0.000 2.134 160 F HA -0.185 4.342 4.527 0.001 0.000 0.299 160 F C 2.257 178.238 175.800 0.302 0.000 1.097 160 F CA 1.616 59.751 58.000 0.226 0.000 1.264 160 F CB -0.463 38.624 39.000 0.145 0.000 1.001 160 F HN 0.016 nan 8.300 nan 0.000 0.479 161 L N -0.545 120.954 121.223 0.460 0.000 2.017 161 L HA -0.237 4.104 4.340 0.001 0.000 0.208 161 L C 2.520 179.551 176.870 0.269 0.000 1.073 161 L CA 1.510 56.538 54.840 0.313 0.000 0.745 161 L CB -0.680 41.460 42.059 0.136 0.000 0.894 161 L HN 0.151 nan 8.230 nan 0.000 0.432 162 Q N -0.056 119.875 119.800 0.218 0.000 2.084 162 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 162 Q C 2.190 178.327 176.000 0.228 0.000 0.978 162 Q CA 2.201 58.123 55.803 0.198 0.000 0.844 162 Q CB -0.136 28.684 28.738 0.136 0.000 0.898 162 Q HN 0.300 nan 8.270 nan 0.000 0.426 163 S N -0.062 115.783 115.700 0.241 0.000 2.383 163 S HA -0.148 4.322 4.470 0.001 0.000 0.229 163 S C 2.029 176.842 174.600 0.356 0.000 1.030 163 S CA 1.202 59.571 58.200 0.281 0.000 1.002 163 S CB -0.350 63.017 63.200 0.279 0.000 0.829 163 S HN 0.456 nan 8.310 nan 0.000 0.467 164 S N 0.474 116.431 115.700 0.429 0.000 2.355 164 S HA -0.092 4.378 4.470 0.001 0.000 0.222 164 S C 1.633 176.454 174.600 0.368 0.000 1.031 164 S CA 1.122 59.642 58.200 0.532 0.000 0.993 164 S CB -0.516 63.016 63.200 0.553 0.000 0.859 164 S HN 0.635 nan 8.310 nan 0.000 0.453 165 Y N 2.427 122.848 120.300 0.203 0.000 2.128 165 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 165 Y C 2.360 178.321 175.900 0.102 0.000 1.154 165 Y CA 1.755 59.931 58.100 0.126 0.000 1.149 165 Y CB -0.693 37.817 38.460 0.083 0.000 0.976 165 Y HN 0.263 nan 8.280 nan 0.000 0.505 166 Q N -0.999 118.800 119.800 -0.001 0.000 2.084 166 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 166 Q C 2.140 178.178 176.000 0.062 0.000 0.978 166 Q CA 2.289 58.072 55.803 -0.033 0.000 0.844 166 Q CB -0.268 28.360 28.738 -0.183 0.000 0.898 166 Q HN 0.436 nan 8.270 nan 0.000 0.426 167 T N 0.799 115.377 114.554 0.039 0.000 2.821 167 T HA -0.138 4.212 4.350 0.001 0.000 0.267 167 T C 1.381 175.954 174.700 -0.212 0.000 1.046 167 T CA 1.334 63.363 62.100 -0.117 0.000 1.139 167 T CB -0.111 68.436 68.868 -0.534 0.000 0.871 167 T HN 0.322 nan 8.240 nan 0.000 0.454 168 E N 0.366 120.465 120.200 -0.168 0.000 2.152 168 E HA -0.004 4.346 4.350 0.001 0.000 0.192 168 E C 2.079 178.576 176.600 -0.170 0.000 0.983 168 E CA 0.439 56.752 56.400 -0.145 0.000 0.818 168 E CB -0.043 29.646 29.700 -0.018 0.000 0.758 168 E HN 0.312 nan 8.360 nan 0.000 0.467 169 I N 0.869 121.278 120.570 -0.269 0.000 2.179 169 I HA -0.157 4.013 4.170 0.001 0.000 0.242 169 I C 2.468 178.477 176.117 -0.181 0.000 1.088 169 I CA 1.479 62.599 61.300 -0.301 0.000 1.357 169 I CB -1.497 36.202 38.000 -0.501 0.000 1.051 169 I HN 0.156 nan 8.210 nan 0.000 0.409 170 G N 0.086 108.849 108.800 -0.062 0.000 2.440 170 G HA2 -0.342 3.618 3.960 0.001 0.000 0.218 170 G HA3 -0.342 3.618 3.960 0.001 0.000 0.218 170 G C 1.587 176.461 174.900 -0.043 0.000 1.154 170 G CA 1.003 46.116 45.100 0.022 0.000 0.767 170 G HN 0.362 nan 8.290 nan 0.000 0.552 171 Q N 0.318 120.063 119.800 -0.091 0.000 2.084 171 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 171 Q C 2.613 178.575 176.000 -0.064 0.000 0.978 171 Q CA 2.229 57.976 55.803 -0.093 0.000 0.844 171 Q CB -0.773 27.880 28.738 -0.141 0.000 0.898 171 Q HN 0.399 nan 8.270 nan 0.000 0.426 172 T N 0.906 115.416 114.554 -0.073 0.000 2.684 172 T HA -0.153 4.197 4.350 0.001 0.000 0.267 172 T C 1.681 176.357 174.700 -0.039 0.000 1.036 172 T CA 1.510 63.577 62.100 -0.054 0.000 1.148 172 T CB -0.320 68.505 68.868 -0.071 0.000 0.863 172 T HN 0.241 nan 8.240 nan 0.000 0.436 173 L N 1.021 122.214 121.223 -0.051 0.000 2.046 173 L HA -0.127 4.213 4.340 0.001 0.000 0.208 173 L C 2.749 179.624 176.870 0.008 0.000 1.077 173 L CA 1.481 56.306 54.840 -0.026 0.000 0.747 173 L CB -0.644 41.392 42.059 -0.039 0.000 0.896 173 L HN 0.375 nan 8.230 nan 0.000 0.432 174 D N 0.633 121.032 120.400 -0.002 0.000 2.116 174 D HA -0.217 4.423 4.640 0.001 0.000 0.193 174 D C 2.231 178.551 176.300 0.034 0.000 0.998 174 D CA 1.560 55.568 54.000 0.014 0.000 0.836 174 D CB 0.118 40.913 40.800 -0.007 0.000 0.951 174 D HN 0.306 nan 8.370 nan 0.000 0.449 175 L N 0.219 121.451 121.223 0.016 0.000 2.072 175 L HA -0.098 4.242 4.340 0.001 0.000 0.205 175 L C 2.845 179.739 176.870 0.040 0.000 1.079 175 L CA 0.401 55.255 54.840 0.023 0.000 0.752 175 L CB -0.366 41.694 42.059 0.002 0.000 0.906 175 L HN 0.065 nan 8.230 nan 0.000 0.436 176 L N -0.598 120.645 121.223 0.032 0.000 2.191 176 L HA -0.166 4.174 4.340 0.001 0.000 0.212 176 L C 2.296 179.207 176.870 0.068 0.000 1.103 176 L CA 1.222 56.084 54.840 0.037 0.000 0.769 176 L CB -0.633 41.438 42.059 0.020 0.000 0.908 176 L HN 0.269 nan 8.230 nan 0.000 0.438 177 T N -0.948 113.667 114.554 0.102 0.000 3.081 177 T HA 0.165 4.515 4.350 0.001 0.000 0.255 177 T C 0.929 175.790 174.700 0.267 0.000 1.113 177 T CA 0.753 62.959 62.100 0.178 0.000 1.082 177 T CB 0.117 69.111 68.868 0.210 0.000 0.939 177 T HN 0.302 nan 8.240 nan 0.000 0.506 178 A N 2.404 125.341 122.820 0.194 0.000 3.201 178 A HA 0.562 4.882 4.320 0.001 0.000 0.312 178 A C -2.862 174.798 177.584 0.128 0.000 1.011 178 A CA -1.487 50.681 52.037 0.217 0.000 0.987 178 A CB 0.231 19.339 19.000 0.179 0.000 1.060 178 A HN 0.120 nan 8.150 nan 0.000 0.505 179 P HA 0.146 nan 4.420 nan 0.000 0.271 179 P C -0.253 177.081 177.300 0.056 0.000 1.220 179 P CA 0.194 63.329 63.100 0.059 0.000 0.768 179 P CB 0.544 32.268 31.700 0.039 0.000 0.848 180 Q N 1.936 121.760 119.800 0.039 0.000 2.364 180 Q HA 0.282 4.623 4.340 0.001 0.000 0.267 180 Q C 1.647 177.661 176.000 0.023 0.000 0.999 180 Q CA 1.164 56.985 55.803 0.029 0.000 0.886 180 Q CB 0.073 28.821 28.738 0.016 0.000 1.243 180 Q HN 0.871 nan 8.270 nan 0.000 0.415 181 G N 2.621 111.433 108.800 0.020 0.000 2.179 181 G HA2 -0.247 3.713 3.960 0.001 0.000 0.260 181 G HA3 -0.247 3.713 3.960 0.001 0.000 0.260 181 G C 0.243 175.153 174.900 0.016 0.000 0.977 181 G CA 0.092 45.200 45.100 0.014 0.000 0.641 181 G HN 0.583 nan 8.290 nan 0.000 0.533 182 N N -0.133 118.581 118.700 0.023 0.000 2.472 182 N HA 0.530 5.271 4.740 0.001 0.000 0.289 182 N C 0.281 175.802 175.510 0.017 0.000 1.156 182 N CA 0.105 53.163 53.050 0.014 0.000 0.940 182 N CB 2.335 40.826 38.487 0.007 0.000 1.200 182 N HN 0.535 nan 8.380 nan 0.000 0.511 183 V N -0.664 119.247 119.914 -0.006 0.000 2.432 183 V HA 0.357 4.478 4.120 0.001 0.000 0.271 183 V C -0.357 175.675 176.094 -0.103 0.000 1.046 183 V CA -0.138 62.145 62.300 -0.027 0.000 0.945 183 V CB 0.966 32.773 31.823 -0.027 0.000 0.992 183 V HN 0.554 nan 8.190 nan 0.000 0.471 184 D N 3.804 124.076 120.400 -0.213 0.000 2.599 184 D HA 0.264 4.904 4.640 0.001 0.000 0.249 184 D C 1.470 177.189 176.300 -0.969 0.000 1.313 184 D CA -0.069 53.662 54.000 -0.449 0.000 0.815 184 D CB 0.941 41.539 40.800 -0.338 0.000 1.077 184 D HN 0.565 nan 8.370 nan 0.000 0.492 185 L N 0.030 120.874 121.223 -0.633 0.000 2.083 185 L HA -0.082 4.259 4.340 0.001 0.000 0.209 185 L C 2.320 178.977 176.870 -0.355 0.000 1.083 185 L CA 0.795 55.286 54.840 -0.581 0.000 0.752 185 L CB -0.268 41.617 42.059 -0.292 0.000 0.899 185 L HN 0.035 nan 8.230 nan 0.000 0.433 186 V N 0.492 120.283 119.914 -0.205 0.000 2.759 186 V HA -0.194 3.926 4.120 0.001 0.000 0.256 186 V C 2.472 178.510 176.094 -0.093 0.000 1.080 186 V CA 1.415 63.668 62.300 -0.080 0.000 1.101 186 V CB -0.453 31.346 31.823 -0.040 0.000 0.698 186 V HN 0.440 nan 8.190 nan 0.000 0.477 187 R N -0.708 119.668 120.500 -0.206 0.000 2.236 187 R HA 0.028 4.368 4.340 0.001 0.000 0.208 187 R C 0.255 176.627 176.300 0.120 0.000 1.036 187 R CA 0.441 56.493 56.100 -0.080 0.000 1.001 187 R CB -0.165 30.068 30.300 -0.111 0.000 0.896 187 R HN 0.410 nan 8.270 nan 0.000 0.464 188 F N 2.298 122.258 119.950 0.016 0.000 2.605 188 F HA 0.137 4.664 4.527 0.001 0.000 0.352 188 F C 0.896 176.696 175.800 0.001 0.000 1.236 188 F CA -0.961 57.044 58.000 0.009 0.000 1.267 188 F CB -0.581 38.389 39.000 -0.050 0.000 1.632 188 F HN -0.105 nan 8.300 nan 0.000 0.639 189 T N -2.877 111.802 114.554 0.208 0.000 2.952 189 T HA 0.322 4.673 4.350 0.001 0.000 0.286 189 T C 1.155 175.930 174.700 0.125 0.000 1.024 189 T CA -0.631 61.540 62.100 0.119 0.000 1.029 189 T CB 2.133 71.055 68.868 0.091 0.000 1.094 189 T HN 0.347 nan 8.240 nan 0.000 0.515 190 E N 0.829 121.073 120.200 0.073 0.000 2.085 190 E HA -0.177 4.173 4.350 0.001 0.000 0.194 190 E C 2.025 178.721 176.600 0.161 0.000 0.994 190 E CA 1.591 58.049 56.400 0.098 0.000 0.801 190 E CB -0.121 29.604 29.700 0.042 0.000 0.743 190 E HN 0.751 nan 8.360 nan 0.000 0.453 191 K N -0.074 120.397 120.400 0.117 0.000 2.057 191 K HA -0.218 4.102 4.320 0.001 0.000 0.207 191 K C 2.316 178.991 176.600 0.125 0.000 1.049 191 K CA 1.397 57.751 56.287 0.111 0.000 0.931 191 K CB -0.108 32.440 32.500 0.080 0.000 0.714 191 K HN -0.060 nan 8.250 nan 0.000 0.440 192 R N 0.095 120.676 120.500 0.134 0.000 2.073 192 R HA -0.182 4.158 4.340 0.001 0.000 0.234 192 R C 2.127 178.512 176.300 0.142 0.000 1.134 192 R CA 1.816 57.996 56.100 0.132 0.000 0.952 192 R CB -1.172 29.219 30.300 0.152 0.000 0.850 192 R HN 0.385 nan 8.270 nan 0.000 0.433 193 Y N 1.062 121.409 120.300 0.078 0.000 2.128 193 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 193 Y C 1.770 177.724 175.900 0.091 0.000 1.154 193 Y CA 2.284 60.429 58.100 0.074 0.000 1.149 193 Y CB -0.101 38.395 38.460 0.060 0.000 0.976 193 Y HN 0.062 nan 8.280 nan 0.000 0.505 194 K N -0.557 119.925 120.400 0.137 0.000 2.147 194 K HA -0.135 4.185 4.320 0.001 0.000 0.205 194 K C 2.285 178.898 176.600 0.022 0.000 1.049 194 K CA 1.452 57.782 56.287 0.072 0.000 0.936 194 K CB -0.184 32.404 32.500 0.147 0.000 0.722 194 K HN 0.205 nan 8.250 nan 0.000 0.446 195 S N 1.019 116.759 115.700 0.067 0.000 2.368 195 S HA -0.068 4.403 4.470 0.001 0.000 0.224 195 S C 1.905 176.589 174.600 0.141 0.000 1.029 195 S CA 0.967 59.250 58.200 0.139 0.000 0.988 195 S CB -0.160 63.112 63.200 0.120 0.000 0.838 195 S HN 0.195 nan 8.310 nan 0.000 0.462 196 I N 1.656 122.229 120.570 0.006 0.000 2.179 196 I HA -0.168 4.003 4.170 0.001 0.000 0.242 196 I C 2.412 178.509 176.117 -0.034 0.000 1.088 196 I CA 1.298 62.585 61.300 -0.021 0.000 1.357 196 I CB -0.496 37.446 38.000 -0.097 0.000 1.051 196 I HN 0.263 nan 8.210 nan 0.000 0.409 197 V N -1.250 118.552 119.914 -0.187 0.000 2.719 197 V HA -0.163 3.957 4.120 0.001 0.000 0.252 197 V C 2.409 178.472 176.094 -0.051 0.000 1.065 197 V CA 1.447 63.655 62.300 -0.153 0.000 1.086 197 V CB -0.834 30.807 31.823 -0.304 0.000 0.700 197 V HN 0.371 nan 8.190 nan 0.000 0.467 198 K N -0.313 120.056 120.400 -0.051 0.000 2.032 198 K HA -0.210 4.111 4.320 0.001 0.000 0.209 198 K C 2.091 178.611 176.600 -0.133 0.000 1.048 198 K CA 2.426 58.620 56.287 -0.155 0.000 0.927 198 K CB -0.470 31.937 32.500 -0.155 0.000 0.712 198 K HN 0.565 nan 8.250 nan 0.000 0.441 199 Y N 0.687 121.062 120.300 0.124 0.000 2.243 199 Y HA -0.071 4.480 4.550 0.001 0.000 0.293 199 Y C 2.191 178.202 175.900 0.185 0.000 1.124 199 Y CA 1.643 59.899 58.100 0.260 0.000 1.159 199 Y CB 0.092 38.627 38.460 0.125 0.000 1.008 199 Y HN 0.172 nan 8.280 nan 0.000 0.527 200 K N -1.641 118.885 120.400 0.211 0.000 2.365 200 K HA 0.067 4.387 4.320 0.001 0.000 0.197 200 K C 0.922 177.651 176.600 0.214 0.000 1.042 200 K CA 1.675 58.031 56.287 0.114 0.000 0.987 200 K CB 0.041 32.561 32.500 0.033 0.000 0.779 200 K HN 0.053 nan 8.250 nan 0.000 0.484 201 T N -0.476 114.213 114.554 0.226 0.000 3.176 201 T HA 0.257 4.608 4.350 0.001 0.000 0.259 201 T C 1.804 176.585 174.700 0.134 0.000 0.978 201 T CA 0.248 62.490 62.100 0.236 0.000 1.050 201 T CB 0.192 69.177 68.868 0.196 0.000 1.136 201 T HN 0.259 nan 8.240 nan 0.000 0.465 202 A N 0.994 123.857 122.820 0.072 0.000 1.898 202 A HA 0.119 4.439 4.320 0.001 0.000 0.216 202 A C 1.826 179.411 177.584 0.001 0.000 1.181 202 A CA 1.327 53.356 52.037 -0.013 0.000 0.620 202 A CB -0.922 17.935 19.000 -0.238 0.000 0.819 202 A HN 0.379 nan 8.150 nan 0.000 0.442 203 F N -0.766 119.255 119.950 0.119 0.000 2.075 203 F HA -0.161 4.367 4.527 0.001 0.000 0.297 203 F C 2.410 178.361 175.800 0.252 0.000 1.113 203 F CA 1.888 60.001 58.000 0.188 0.000 1.218 203 F CB -1.055 38.030 39.000 0.142 0.000 0.984 203 F HN 0.545 nan 8.300 nan 0.000 0.472 204 Y N -1.502 118.995 120.300 0.329 0.000 2.420 204 Y HA 0.106 4.657 4.550 0.001 0.000 0.292 204 Y C 1.981 177.940 175.900 0.098 0.000 1.119 204 Y CA 0.928 59.172 58.100 0.240 0.000 1.229 204 Y CB -1.090 37.588 38.460 0.363 0.000 1.026 204 Y HN -0.101 nan 8.280 nan 0.000 0.554 205 S N -0.510 114.786 115.700 -0.675 0.000 2.478 205 S HA 0.142 4.612 4.470 0.001 0.000 0.222 205 S C 0.834 174.877 174.600 -0.930 0.000 1.008 205 S CA 0.890 58.536 58.200 -0.923 0.000 0.928 205 S CB -0.220 62.390 63.200 -0.984 0.000 0.781 205 S HN 0.516 nan 8.310 nan 0.000 0.518 206 F N -2.003 117.824 119.950 -0.205 0.000 2.455 206 F HA 0.315 4.843 4.527 0.001 0.000 0.278 206 F C 1.693 177.489 175.800 -0.005 0.000 0.887 206 F CA -0.518 57.412 58.000 -0.115 0.000 1.104 206 F CB -0.396 38.541 39.000 -0.105 0.000 0.949 206 F HN 0.044 nan 8.300 nan 0.000 0.750 207 Y N 1.343 121.718 120.300 0.125 0.000 2.163 207 Y HA -0.169 4.382 4.550 0.001 0.000 0.288 207 Y C 2.289 178.238 175.900 0.081 0.000 1.136 207 Y CA 1.555 59.725 58.100 0.117 0.000 1.147 207 Y CB -0.687 37.876 38.460 0.171 0.000 0.987 207 Y HN 0.063 nan 8.280 nan 0.000 0.509 208 L N 1.242 122.432 121.223 -0.055 0.000 1.990 208 L HA -0.117 4.224 4.340 0.001 0.000 0.213 208 L C -0.891 175.812 176.870 -0.278 0.000 1.072 208 L CA 2.302 57.017 54.840 -0.208 0.000 0.755 208 L CB -1.908 40.104 42.059 -0.078 0.000 0.889 208 L HN 0.103 nan 8.230 nan 0.000 0.432 209 P HA -0.129 nan 4.420 nan 0.000 0.215 209 P C 2.109 179.299 177.300 -0.183 0.000 1.157 209 P CA 1.394 64.385 63.100 -0.181 0.000 0.863 209 P CB -0.116 31.472 31.700 -0.187 0.000 0.787 210 I N -0.262 120.190 120.570 -0.198 0.000 2.252 210 I HA -0.170 4.001 4.170 0.001 0.000 0.245 210 I C 2.256 178.211 176.117 -0.269 0.000 1.102 210 I CA 1.592 62.765 61.300 -0.211 0.000 1.385 210 I CB -1.835 36.064 38.000 -0.168 0.000 1.064 210 I HN -0.093 nan 8.210 nan 0.000 0.414 211 A N 0.983 123.557 122.820 -0.409 0.000 1.933 211 A HA -0.135 4.186 4.320 0.001 0.000 0.218 211 A C 2.593 180.077 177.584 -0.166 0.000 1.175 211 A CA 1.994 53.777 52.037 -0.423 0.000 0.628 211 A CB -0.715 17.790 19.000 -0.825 0.000 0.814 211 A HN 0.419 nan 8.150 nan 0.000 0.444 212 A N -0.061 122.693 122.820 -0.110 0.000 1.858 212 A HA 0.135 4.455 4.320 0.001 0.000 0.216 212 A C 2.544 180.129 177.584 0.002 0.000 1.190 212 A CA 2.248 54.303 52.037 0.030 0.000 0.617 212 A CB -1.137 17.860 19.000 -0.006 0.000 0.827 212 A HN 1.100 nan 8.150 nan 0.000 0.443 213 A N -0.598 122.194 122.820 -0.046 0.000 1.902 213 A HA -0.150 4.170 4.320 0.001 0.000 0.217 213 A C 2.275 179.840 177.584 -0.032 0.000 1.181 213 A CA 1.914 53.955 52.037 0.006 0.000 0.623 213 A CB -0.597 18.395 19.000 -0.013 0.000 0.818 213 A HN 0.550 nan 8.150 nan 0.000 0.443 214 M N -1.989 117.535 119.600 -0.127 0.000 2.073 214 M HA -0.211 4.269 4.480 0.001 0.000 0.258 214 M C 2.186 178.452 176.300 -0.056 0.000 1.070 214 M CA 1.866 57.063 55.300 -0.171 0.000 1.103 214 M CB -0.636 31.733 32.600 -0.384 0.000 1.321 214 M HN 0.527 nan 8.290 nan 0.000 0.405 215 Y N -0.018 120.322 120.300 0.066 0.000 2.224 215 Y HA -0.135 4.415 4.550 0.001 0.000 0.289 215 Y C 2.352 178.204 175.900 -0.080 0.000 1.146 215 Y CA 1.310 59.453 58.100 0.072 0.000 1.182 215 Y CB -0.673 37.836 38.460 0.083 0.000 0.983 215 Y HN 0.229 nan 8.280 nan 0.000 0.524 216 M N -1.148 118.364 119.600 -0.146 0.000 2.296 216 M HA -0.136 4.345 4.480 0.001 0.000 0.265 216 M C 2.092 178.396 176.300 0.007 0.000 1.064 216 M CA 1.504 56.530 55.300 -0.457 0.000 1.109 216 M CB -0.246 32.167 32.600 -0.310 0.000 1.396 216 M HN 0.240 nan 8.290 nan 0.000 0.430 217 A N -0.394 122.440 122.820 0.023 0.000 2.238 217 A HA 0.378 4.698 4.320 0.001 0.000 0.208 217 A C 1.633 179.248 177.584 0.052 0.000 1.177 217 A CA 0.776 52.805 52.037 -0.013 0.000 0.804 217 A CB -0.675 18.262 19.000 -0.104 0.000 0.823 217 A HN 0.638 nan 8.150 nan 0.000 0.482 218 G N -0.836 108.043 108.800 0.133 0.000 2.157 218 G HA2 -0.212 3.748 3.960 0.001 0.000 0.248 218 G HA3 -0.212 3.748 3.960 0.001 0.000 0.248 218 G C 0.091 175.080 174.900 0.148 0.000 0.979 218 G CA 0.185 45.386 45.100 0.169 0.000 0.650 218 G HN 0.506 nan 8.290 nan 0.000 0.529 219 I N 2.245 122.882 120.570 0.111 0.000 2.269 219 I HA 0.298 4.468 4.170 0.001 0.000 0.293 219 I C 0.645 176.875 176.117 0.188 0.000 1.106 219 I CA -0.030 61.320 61.300 0.083 0.000 1.248 219 I CB 0.789 38.769 38.000 -0.034 0.000 1.444 219 I HN 0.229 nan 8.210 nan 0.000 0.497 220 D N 3.384 123.945 120.400 0.268 0.000 2.500 220 D HA 0.070 4.710 4.640 0.001 0.000 0.217 220 D C 0.830 177.316 176.300 0.310 0.000 1.159 220 D CA -0.178 54.054 54.000 0.387 0.000 0.828 220 D CB 0.243 41.297 40.800 0.424 0.000 1.039 220 D HN 0.368 nan 8.370 nan 0.000 0.512 221 G N 1.172 110.128 108.800 0.260 0.000 2.380 221 G HA2 0.037 3.997 3.960 0.001 0.000 0.242 221 G HA3 0.037 3.997 3.960 0.001 0.000 0.242 221 G C 0.667 175.717 174.900 0.250 0.000 1.298 221 G CA -0.224 44.999 45.100 0.205 0.000 0.878 221 G HN 0.183 nan 8.290 nan 0.000 0.542 222 E N 1.434 121.739 120.200 0.174 0.000 2.118 222 E HA -0.223 4.128 4.350 0.001 0.000 0.195 222 E C 2.154 178.850 176.600 0.159 0.000 0.992 222 E CA 1.432 57.927 56.400 0.159 0.000 0.804 222 E CB 0.101 29.864 29.700 0.106 0.000 0.741 222 E HN 0.441 nan 8.360 nan 0.000 0.458 223 K N 0.948 121.424 120.400 0.127 0.000 2.062 223 K HA -0.145 4.176 4.320 0.001 0.000 0.205 223 K C 1.740 178.398 176.600 0.097 0.000 1.051 223 K CA 1.704 58.050 56.287 0.098 0.000 0.941 223 K CB -0.064 32.484 32.500 0.080 0.000 0.719 223 K HN 0.030 nan 8.250 nan 0.000 0.440 224 E N -0.347 119.912 120.200 0.099 0.000 2.106 224 E HA -0.116 4.234 4.350 0.001 0.000 0.192 224 E C 2.001 178.602 176.600 0.002 0.000 0.984 224 E CA 1.232 57.656 56.400 0.041 0.000 0.806 224 E CB -0.252 29.447 29.700 -0.001 0.000 0.750 224 E HN 0.441 nan 8.360 nan 0.000 0.458 225 H N -0.548 118.566 119.070 0.073 0.000 2.395 225 H HA 0.113 4.670 4.556 0.001 0.000 0.299 225 H C 1.918 177.309 175.328 0.105 0.000 1.070 225 H CA 1.245 57.376 56.048 0.138 0.000 1.356 225 H CB 0.076 29.936 29.762 0.163 0.000 1.401 225 H HN 0.218 nan 8.280 nan 0.000 0.524 226 A N 1.436 124.339 122.820 0.137 0.000 1.930 226 A HA -0.170 4.151 4.320 0.001 0.000 0.217 226 A C 2.196 179.735 177.584 -0.076 0.000 1.175 226 A CA 1.396 53.441 52.037 0.014 0.000 0.627 226 A CB -0.196 18.815 19.000 0.018 0.000 0.815 226 A HN 0.345 nan 8.150 nan 0.000 0.443 227 N N 0.504 119.181 118.700 -0.039 0.000 2.142 227 N HA -0.056 4.685 4.740 0.001 0.000 0.186 227 N C 1.892 177.320 175.510 -0.136 0.000 1.023 227 N CA 1.505 54.491 53.050 -0.107 0.000 0.852 227 N CB -0.601 37.931 38.487 0.074 0.000 0.998 227 N HN 0.444 nan 8.380 nan 0.000 0.424 228 A N 1.307 124.134 122.820 0.010 0.000 1.877 228 A HA -0.176 4.145 4.320 0.001 0.000 0.216 228 A C 2.163 179.792 177.584 0.076 0.000 1.186 228 A CA 1.612 53.726 52.037 0.129 0.000 0.620 228 A CB -0.545 18.600 19.000 0.243 0.000 0.822 228 A HN 0.291 nan 8.150 nan 0.000 0.443 229 K N -0.356 120.078 120.400 0.057 0.000 2.103 229 K HA -0.195 4.126 4.320 0.001 0.000 0.207 229 K C 1.922 178.413 176.600 -0.183 0.000 1.048 229 K CA 1.487 57.741 56.287 -0.055 0.000 0.930 229 K CB -0.076 32.276 32.500 -0.247 0.000 0.716 229 K HN 0.260 nan 8.250 nan 0.000 0.444 230 K N 0.659 120.878 120.400 -0.302 0.000 2.044 230 K HA -0.168 4.153 4.320 0.001 0.000 0.210 230 K C 2.135 178.537 176.600 -0.330 0.000 1.049 230 K CA 1.586 57.617 56.287 -0.428 0.000 0.927 230 K CB -0.362 31.582 32.500 -0.927 0.000 0.713 230 K HN 0.297 nan 8.250 nan 0.000 0.443 231 I N 0.909 121.283 120.570 -0.326 0.000 2.202 231 I HA -0.253 3.917 4.170 0.001 0.000 0.242 231 I C 2.348 178.373 176.117 -0.155 0.000 1.091 231 I CA 1.028 62.158 61.300 -0.284 0.000 1.368 231 I CB -0.274 37.423 38.000 -0.504 0.000 1.058 231 I HN 0.021 nan 8.210 nan 0.000 0.410 232 L N 0.133 121.327 121.223 -0.048 0.000 2.156 232 L HA -0.148 4.192 4.340 0.001 0.000 0.208 232 L C 2.408 179.230 176.870 -0.080 0.000 1.095 232 L CA 0.965 55.837 54.840 0.054 0.000 0.770 232 L CB -0.366 41.843 42.059 0.251 0.000 0.914 232 L HN 0.276 nan 8.230 nan 0.000 0.439 233 L N -0.894 120.235 121.223 -0.156 0.000 2.217 233 L HA -0.098 4.242 4.340 0.001 0.000 0.211 233 L C 2.576 179.332 176.870 -0.191 0.000 1.107 233 L CA 0.675 55.364 54.840 -0.252 0.000 0.783 233 L CB -0.395 41.447 42.059 -0.361 0.000 0.919 233 L HN 0.260 nan 8.230 nan 0.000 0.442 234 E N 0.105 120.221 120.200 -0.140 0.000 2.107 234 E HA -0.147 4.203 4.350 0.001 0.000 0.191 234 E C 2.261 178.828 176.600 -0.056 0.000 0.982 234 E CA 1.092 57.461 56.400 -0.051 0.000 0.809 234 E CB -0.067 29.616 29.700 -0.029 0.000 0.756 234 E HN 0.503 nan 8.360 nan 0.000 0.459 235 M N -0.148 119.344 119.600 -0.180 0.000 2.159 235 M HA -0.102 4.378 4.480 0.001 0.000 0.263 235 M C 2.311 178.242 176.300 -0.615 0.000 1.063 235 M CA 1.707 56.815 55.300 -0.320 0.000 1.110 235 M CB -0.484 31.830 32.600 -0.477 0.000 1.374 235 M HN 0.102 nan 8.290 nan 0.000 0.411 236 G N -0.324 108.063 108.800 -0.689 0.000 2.422 236 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 236 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 236 G C 1.338 176.179 174.900 -0.099 0.000 1.140 236 G CA 0.816 45.626 45.100 -0.483 0.000 0.775 236 G HN 0.547 nan 8.290 nan 0.000 0.545 237 E N -0.356 119.810 120.200 -0.056 0.000 2.051 237 E HA -0.158 4.193 4.350 0.001 0.000 0.192 237 E C 2.060 178.737 176.600 0.129 0.000 0.991 237 E CA 0.834 57.266 56.400 0.054 0.000 0.799 237 E CB -0.290 29.469 29.700 0.098 0.000 0.748 237 E HN 0.370 nan 8.360 nan 0.000 0.449 238 F N 0.577 120.567 119.950 0.066 0.000 2.126 238 F HA -0.193 4.335 4.527 0.001 0.000 0.299 238 F C 1.891 177.726 175.800 0.058 0.000 1.096 238 F CA 1.539 59.607 58.000 0.114 0.000 1.255 238 F CB -0.569 38.467 39.000 0.060 0.000 0.997 238 F HN 0.113 nan 8.300 nan 0.000 0.479 239 F N 0.880 120.602 119.950 -0.380 0.000 2.171 239 F HA -0.199 4.328 4.527 0.001 0.000 0.300 239 F C 2.482 178.116 175.800 -0.278 0.000 1.090 239 F CA 1.815 59.593 58.000 -0.370 0.000 1.293 239 F CB -0.414 38.576 39.000 -0.018 0.000 1.013 239 F HN 0.115 nan 8.300 nan 0.000 0.486 240 Q N 0.849 120.600 119.800 -0.082 0.000 2.187 240 Q HA -0.073 4.268 4.340 0.001 0.000 0.199 240 Q C 1.982 177.910 176.000 -0.120 0.000 0.957 240 Q CA 1.725 57.479 55.803 -0.082 0.000 0.857 240 Q CB -0.448 28.309 28.738 0.032 0.000 0.929 240 Q HN 0.604 nan 8.270 nan 0.000 0.453 241 I N 0.286 120.765 120.570 -0.152 0.000 2.208 241 I HA -0.327 3.843 4.170 0.001 0.000 0.245 241 I C 2.524 178.403 176.117 -0.396 0.000 1.097 241 I CA 1.641 62.773 61.300 -0.279 0.000 1.363 241 I CB -0.345 37.308 38.000 -0.578 0.000 1.051 241 I HN 0.400 nan 8.210 nan 0.000 0.413 242 Q N 0.891 120.357 119.800 -0.557 0.000 2.096 242 Q HA -0.316 4.024 4.340 0.001 0.000 0.204 242 Q C 1.808 177.563 176.000 -0.409 0.000 0.982 242 Q CA 2.435 57.938 55.803 -0.501 0.000 0.850 242 Q CB -0.103 28.209 28.738 -0.710 0.000 0.901 242 Q HN 0.459 nan 8.270 nan 0.000 0.422 243 D N 0.004 120.128 120.400 -0.461 0.000 2.123 243 D HA -0.187 4.453 4.640 0.001 0.000 0.196 243 D C 1.278 177.469 176.300 -0.182 0.000 0.992 243 D CA 1.693 55.495 54.000 -0.330 0.000 0.833 243 D CB -0.094 40.522 40.800 -0.307 0.000 0.954 243 D HN 0.315 nan 8.370 nan 0.000 0.455 244 D N -0.973 119.356 120.400 -0.118 0.000 2.117 244 D HA -0.187 4.453 4.640 0.001 0.000 0.197 244 D C 1.730 177.995 176.300 -0.059 0.000 0.987 244 D CA 0.782 54.765 54.000 -0.028 0.000 0.829 244 D CB -0.623 40.237 40.800 0.100 0.000 0.961 244 D HN 0.384 nan 8.370 nan 0.000 0.460 245 Y N 1.370 121.499 120.300 -0.284 0.000 2.145 245 Y HA -0.145 4.405 4.550 0.001 0.000 0.286 245 Y C 2.082 177.872 175.900 -0.183 0.000 1.145 245 Y CA 1.387 59.286 58.100 -0.335 0.000 1.148 245 Y CB -0.389 37.392 38.460 -1.132 0.000 0.981 245 Y HN -0.088 nan 8.280 nan 0.000 0.507 246 L N -0.068 120.991 121.223 -0.275 0.000 2.291 246 L HA -0.136 4.204 4.340 0.001 0.000 0.214 246 L C 1.995 178.732 176.870 -0.222 0.000 1.120 246 L CA 1.413 56.106 54.840 -0.245 0.000 0.799 246 L CB -0.578 41.405 42.059 -0.126 0.000 0.925 246 L HN 0.218 nan 8.230 nan 0.000 0.446 247 D N 0.184 120.469 120.400 -0.193 0.000 2.182 247 D HA -0.232 4.409 4.640 0.001 0.000 0.201 247 D C 1.926 178.099 176.300 -0.213 0.000 0.986 247 D CA 1.187 55.094 54.000 -0.156 0.000 0.847 247 D CB 0.268 41.003 40.800 -0.109 0.000 0.942 247 D HN 0.142 nan 8.370 nan 0.000 0.467 248 L N -1.704 119.322 121.223 -0.329 0.000 2.467 248 L HA 0.285 4.625 4.340 0.001 0.000 0.213 248 L C 0.766 177.248 176.870 -0.647 0.000 1.053 248 L CA 0.848 55.382 54.840 -0.511 0.000 0.847 248 L CB 0.038 41.698 42.059 -0.664 0.000 1.075 248 L HN -0.045 nan 8.230 nan 0.000 0.479 249 F N -0.304 119.388 119.950 -0.430 0.000 2.678 249 F HA 0.488 5.015 4.527 0.001 0.000 0.305 249 F C 1.360 176.949 175.800 -0.353 0.000 1.090 249 F CA -0.338 57.381 58.000 -0.468 0.000 1.272 249 F CB -0.370 38.104 39.000 -0.877 0.000 1.060 249 F HN 0.028 nan 8.300 nan 0.000 0.576 250 G N -0.369 108.333 108.800 -0.163 0.000 2.476 250 G HA2 0.169 4.129 3.960 0.001 0.000 0.286 250 G HA3 0.169 4.129 3.960 0.001 0.000 0.286 250 G C -1.058 173.822 174.900 -0.033 0.000 1.177 250 G CA -0.320 44.742 45.100 -0.065 0.000 0.870 250 G HN -0.037 nan 8.290 nan 0.000 0.528 251 D N 1.074 121.474 120.400 -0.001 0.000 2.336 251 D HA 0.236 4.876 4.640 0.001 0.000 0.249 251 D C -1.349 174.945 176.300 -0.010 0.000 1.213 251 D CA -2.072 51.929 54.000 0.002 0.000 0.870 251 D CB 1.812 42.623 40.800 0.019 0.000 1.076 251 D HN -0.067 nan 8.370 nan 0.000 0.483 252 P HA -0.133 nan 4.420 nan 0.000 0.219 252 P C 1.233 178.526 177.300 -0.012 0.000 1.146 252 P CA 0.993 64.080 63.100 -0.021 0.000 0.808 252 P CB 0.148 31.834 31.700 -0.024 0.000 0.779 253 S N -1.983 113.714 115.700 -0.006 0.000 2.489 253 S HA -0.034 4.436 4.470 0.001 0.000 0.228 253 S C 1.746 176.345 174.600 -0.002 0.000 0.995 253 S CA 0.763 58.962 58.200 -0.002 0.000 0.934 253 S CB -1.282 61.919 63.200 0.002 0.000 0.771 253 S HN -0.020 nan 8.310 nan 0.000 0.522 254 V N 2.499 122.412 119.914 -0.001 0.000 2.575 254 V HA -0.039 4.082 4.120 0.001 0.000 0.242 254 V C 3.050 179.139 176.094 -0.007 0.000 1.045 254 V CA 1.677 63.977 62.300 0.001 0.000 1.065 254 V CB -1.041 30.788 31.823 0.011 0.000 0.717 254 V HN 0.788 nan 8.190 nan 0.000 0.467 255 T N -1.790 112.755 114.554 -0.013 0.000 2.951 255 T HA 0.100 4.450 4.350 0.001 0.000 0.268 255 T C 1.731 176.420 174.700 -0.018 0.000 1.073 255 T CA 1.291 63.379 62.100 -0.022 0.000 1.134 255 T CB -0.020 68.827 68.868 -0.035 0.000 0.884 255 T HN 1.031 nan 8.240 nan 0.000 0.479 256 G N 2.008 110.799 108.800 -0.015 0.000 2.179 256 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 256 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 256 G C -0.046 174.853 174.900 -0.002 0.000 0.977 256 G CA 0.560 45.653 45.100 -0.011 0.000 0.641 256 G HN 1.046 nan 8.290 nan 0.000 0.533 257 K N -1.037 119.359 120.400 -0.006 0.000 2.568 257 K HA 0.740 5.061 4.320 0.001 0.000 0.273 257 K C -1.020 175.572 176.600 -0.014 0.000 0.951 257 K CA -1.407 54.881 56.287 0.002 0.000 0.854 257 K CB 1.469 33.977 32.500 0.014 0.000 1.424 257 K HN -0.019 nan 8.250 nan 0.000 0.427 258 I N 1.972 122.536 120.570 -0.009 0.000 2.353 258 I HA 0.258 4.429 4.170 0.001 0.000 0.293 258 I C 0.910 177.006 176.117 -0.034 0.000 0.992 258 I CA 0.078 61.362 61.300 -0.027 0.000 1.268 258 I CB 1.004 38.991 38.000 -0.022 0.000 1.387 258 I HN 0.896 nan 8.210 nan 0.000 0.478 259 G N 3.400 112.162 108.800 -0.062 0.000 2.527 259 G HA2 0.384 4.344 3.960 0.001 0.000 0.248 259 G HA3 0.384 4.344 3.960 0.001 0.000 0.248 259 G C 0.493 175.353 174.900 -0.067 0.000 1.231 259 G CA 0.054 45.111 45.100 -0.073 0.000 0.838 259 G HN 0.757 nan 8.290 nan 0.000 0.570 260 T N -2.350 112.167 114.554 -0.061 0.000 3.130 260 T HA 0.137 4.487 4.350 0.001 0.000 0.288 260 T C 0.814 175.463 174.700 -0.084 0.000 0.936 260 T CA 0.085 62.147 62.100 -0.064 0.000 0.897 260 T CB 0.449 69.298 68.868 -0.032 0.000 1.178 260 T HN 0.279 nan 8.240 nan 0.000 0.543 261 D N 2.068 122.421 120.400 -0.078 0.000 2.123 261 D HA 0.013 4.653 4.640 0.001 0.000 0.196 261 D C 1.806 178.012 176.300 -0.157 0.000 0.992 261 D CA 1.008 54.968 54.000 -0.067 0.000 0.833 261 D CB -0.093 40.697 40.800 -0.017 0.000 0.954 261 D HN 0.459 nan 8.370 nan 0.000 0.455 262 I N 0.423 120.854 120.570 -0.232 0.000 2.202 262 I HA -0.273 3.897 4.170 0.001 0.000 0.242 262 I C 2.299 178.091 176.117 -0.541 0.000 1.091 262 I CA 0.980 61.955 61.300 -0.542 0.000 1.368 262 I CB -0.162 37.614 38.000 -0.373 0.000 1.058 262 I HN -0.108 nan 8.210 nan 0.000 0.410 263 Q N 0.544 120.169 119.800 -0.291 0.000 2.135 263 Q HA -0.223 4.118 4.340 0.001 0.000 0.204 263 Q C 1.293 177.195 176.000 -0.162 0.000 0.981 263 Q CA 1.464 57.146 55.803 -0.202 0.000 0.856 263 Q CB -0.170 28.493 28.738 -0.125 0.000 0.902 263 Q HN 0.396 nan 8.270 nan 0.000 0.425 264 D N -0.674 119.642 120.400 -0.140 0.000 2.340 264 D HA 0.002 4.642 4.640 0.001 0.000 0.220 264 D C -0.233 176.048 176.300 -0.030 0.000 1.039 264 D CA 0.132 54.093 54.000 -0.066 0.000 0.866 264 D CB -0.068 40.710 40.800 -0.036 0.000 0.913 264 D HN 0.154 nan 8.370 nan 0.000 0.523 265 N N 0.789 119.422 118.700 -0.112 0.000 2.754 265 N HA -0.174 4.566 4.740 0.001 0.000 0.248 265 N C -0.892 174.822 175.510 0.340 0.000 1.093 265 N CA 0.437 53.560 53.050 0.122 0.000 0.699 265 N CB -0.575 38.029 38.487 0.195 0.000 1.016 265 N HN -0.001 nan 8.380 nan 0.000 0.552 266 K N 0.056 120.541 120.400 0.141 0.000 2.185 266 K HA 0.220 4.541 4.320 0.001 0.000 0.271 266 K C 0.347 176.763 176.600 -0.306 0.000 1.013 266 K CA -0.406 55.899 56.287 0.030 0.000 0.943 266 K CB 1.013 33.520 32.500 0.012 0.000 0.998 266 K HN 0.306 nan 8.250 nan 0.000 0.468 267 C N 3.980 123.027 119.300 -0.420 0.000 2.896 267 C HA 0.077 4.537 4.460 0.001 0.000 0.499 267 C C 0.843 175.759 174.990 -0.123 0.000 1.022 267 C CA -0.308 58.318 59.018 -0.652 0.000 1.127 267 C CB -2.506 25.158 27.740 -0.127 0.000 1.452 267 C HN 0.649 nan 8.230 nan 0.000 0.580 268 S N 2.427 118.031 115.700 -0.160 0.000 2.632 268 S HA 0.231 4.702 4.470 0.001 0.000 0.271 268 S C 0.639 175.138 174.600 -0.168 0.000 1.260 268 S CA -0.621 57.604 58.200 0.043 0.000 1.010 268 S CB 0.509 63.737 63.200 0.047 0.000 0.965 268 S HN 0.863 nan 8.310 nan 0.000 0.534 269 W N 2.111 123.122 121.300 -0.482 0.000 2.321 269 W HA -0.139 4.522 4.660 0.001 0.000 0.306 269 W C 1.646 177.885 176.519 -0.466 0.000 1.217 269 W CA 1.486 58.347 57.345 -0.807 0.000 1.257 269 W CB -0.530 28.576 29.460 -0.591 0.000 1.145 269 W HN 0.716 nan 8.180 nan 0.000 0.509 270 L N -0.653 120.479 121.223 -0.152 0.000 1.989 270 L HA -0.272 4.069 4.340 0.001 0.000 0.211 270 L C 2.430 178.915 176.870 -0.641 0.000 1.071 270 L CA 1.662 56.241 54.840 -0.434 0.000 0.749 270 L CB -1.633 40.209 42.059 -0.361 0.000 0.890 270 L HN -0.044 nan 8.230 nan 0.000 0.431 271 V N -0.598 119.096 119.914 -0.367 0.000 2.427 271 V HA -0.187 3.934 4.120 0.001 0.000 0.248 271 V C 2.381 178.299 176.094 -0.294 0.000 1.051 271 V CA 1.308 63.453 62.300 -0.260 0.000 1.048 271 V CB 0.337 31.949 31.823 -0.352 0.000 0.666 271 V HN 0.196 nan 8.190 nan 0.000 0.456 272 V N 0.043 119.728 119.914 -0.382 0.000 2.343 272 V HA -0.251 3.869 4.120 0.001 0.000 0.247 272 V C 2.634 178.480 176.094 -0.414 0.000 1.051 272 V CA 2.179 64.273 62.300 -0.343 0.000 1.036 272 V CB -0.720 30.841 31.823 -0.437 0.000 0.654 272 V HN 0.538 nan 8.190 nan 0.000 0.451 273 Q N -1.163 118.241 119.800 -0.661 0.000 2.119 273 Q HA -0.181 4.159 4.340 0.001 0.000 0.201 273 Q C 2.424 178.201 176.000 -0.371 0.000 0.972 273 Q CA 1.823 57.241 55.803 -0.642 0.000 0.847 273 Q CB -1.165 26.953 28.738 -1.032 0.000 0.903 273 Q HN 0.735 nan 8.270 nan 0.000 0.433 274 C N 0.589 119.689 119.300 -0.333 0.000 2.413 274 C HA -0.112 4.348 4.460 0.001 0.000 0.276 274 C C 2.756 177.710 174.990 -0.060 0.000 1.236 274 C CA 0.563 59.504 59.018 -0.130 0.000 1.735 274 C CB -1.109 26.645 27.740 0.023 0.000 2.031 274 C HN 0.474 nan 8.230 nan 0.000 0.474 275 L N 0.328 121.510 121.223 -0.069 0.000 2.079 275 L HA -0.208 4.133 4.340 0.001 0.000 0.210 275 L C 2.859 179.729 176.870 0.000 0.000 1.081 275 L CA 1.766 56.611 54.840 0.008 0.000 0.752 275 L CB -0.751 41.323 42.059 0.025 0.000 0.896 275 L HN 0.481 nan 8.230 nan 0.000 0.433 276 Q N -0.396 119.364 119.800 -0.067 0.000 2.291 276 Q HA -0.149 4.191 4.340 0.001 0.000 0.205 276 Q C 1.858 177.832 176.000 -0.043 0.000 0.970 276 Q CA 1.064 56.829 55.803 -0.063 0.000 0.876 276 Q CB 0.123 28.794 28.738 -0.111 0.000 0.935 276 Q HN 0.488 nan 8.270 nan 0.000 0.455 277 R N -0.912 119.565 120.500 -0.039 0.000 2.419 277 R HA 0.279 4.620 4.340 0.001 0.000 0.235 277 R C 0.035 176.343 176.300 0.012 0.000 0.899 277 R CA 0.006 56.094 56.100 -0.020 0.000 1.048 277 R CB 0.837 31.117 30.300 -0.034 0.000 1.182 277 R HN -0.046 nan 8.270 nan 0.000 0.544 278 A N 1.701 124.542 122.820 0.036 0.000 2.401 278 A HA 0.273 4.593 4.320 0.001 0.000 0.259 278 A C 0.590 178.214 177.584 0.066 0.000 1.103 278 A CA -0.270 51.807 52.037 0.066 0.000 0.789 278 A CB 0.239 19.302 19.000 0.105 0.000 1.035 278 A HN 0.283 nan 8.150 nan 0.000 0.491 279 T N 0.513 115.102 114.554 0.058 0.000 2.766 279 T HA 0.308 4.658 4.350 0.001 0.000 0.295 279 T C -1.824 172.920 174.700 0.073 0.000 1.024 279 T CA -0.930 61.197 62.100 0.046 0.000 1.018 279 T CB 0.238 69.127 68.868 0.036 0.000 1.002 279 T HN 0.348 nan 8.240 nan 0.000 0.532 280 P HA -0.058 nan 4.420 nan 0.000 0.218 280 P C 1.158 178.519 177.300 0.102 0.000 1.148 280 P CA 1.024 64.151 63.100 0.044 0.000 0.822 280 P CB 0.015 31.707 31.700 -0.013 0.000 0.784 281 E N -0.482 119.760 120.200 0.070 0.000 2.072 281 E HA -0.161 4.190 4.350 0.001 0.000 0.191 281 E C 2.139 178.785 176.600 0.076 0.000 0.985 281 E CA 1.125 57.563 56.400 0.065 0.000 0.801 281 E CB -0.766 28.959 29.700 0.041 0.000 0.750 281 E HN 0.391 nan 8.360 nan 0.000 0.452 282 Q N -0.716 119.133 119.800 0.082 0.000 2.123 282 Q HA -0.130 4.210 4.340 0.001 0.000 0.199 282 Q C 1.842 177.891 176.000 0.081 0.000 0.966 282 Q CA 1.123 56.968 55.803 0.070 0.000 0.845 282 Q CB -0.244 28.535 28.738 0.068 0.000 0.907 282 Q HN 0.375 nan 8.270 nan 0.000 0.439 283 Y N 1.637 121.940 120.300 0.004 0.000 2.114 283 Y HA -0.329 4.221 4.550 0.001 0.000 0.282 283 Y C 2.378 178.278 175.900 -0.001 0.000 1.165 283 Y CA 1.636 59.735 58.100 -0.002 0.000 1.148 283 Y CB 0.099 38.553 38.460 -0.011 0.000 0.972 283 Y HN 0.057 nan 8.280 nan 0.000 0.504 284 Q N 0.455 120.382 119.800 0.211 0.000 2.096 284 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 284 Q C 2.437 178.440 176.000 0.005 0.000 0.982 284 Q CA 2.116 57.989 55.803 0.118 0.000 0.850 284 Q CB -0.512 28.297 28.738 0.117 0.000 0.901 284 Q HN 0.661 nan 8.270 nan 0.000 0.422 285 I N 0.247 120.820 120.570 0.005 0.000 2.163 285 I HA -0.300 3.871 4.170 0.001 0.000 0.243 285 I C 2.299 178.388 176.117 -0.047 0.000 1.085 285 I CA 0.672 61.964 61.300 -0.015 0.000 1.347 285 I CB -0.344 37.654 38.000 -0.004 0.000 1.044 285 I HN 0.161 nan 8.210 nan 0.000 0.408 286 L N 1.287 122.456 121.223 -0.090 0.000 2.012 286 L HA -0.250 4.090 4.340 0.001 0.000 0.210 286 L C 2.522 179.315 176.870 -0.128 0.000 1.073 286 L CA 1.948 56.716 54.840 -0.120 0.000 0.748 286 L CB -0.711 41.222 42.059 -0.209 0.000 0.891 286 L HN 0.126 nan 8.230 nan 0.000 0.431 287 K N -0.287 119.970 120.400 -0.239 0.000 2.103 287 K HA -0.216 4.105 4.320 0.001 0.000 0.207 287 K C 1.682 178.254 176.600 -0.046 0.000 1.048 287 K CA 1.865 58.042 56.287 -0.183 0.000 0.930 287 K CB -0.140 32.249 32.500 -0.184 0.000 0.716 287 K HN 0.715 nan 8.250 nan 0.000 0.444 288 E N -1.284 118.899 120.200 -0.028 0.000 2.474 288 E HA -0.026 4.325 4.350 0.001 0.000 0.194 288 E C 0.542 177.143 176.600 0.001 0.000 1.041 288 E CA 0.496 56.893 56.400 -0.005 0.000 0.874 288 E CB 0.186 29.885 29.700 -0.003 0.000 0.914 288 E HN 0.361 nan 8.360 nan 0.000 0.498 289 N N -0.646 118.060 118.700 0.009 0.000 2.317 289 N HA 0.056 4.796 4.740 0.001 0.000 0.199 289 N C -0.682 174.845 175.510 0.030 0.000 1.145 289 N CA -0.284 52.768 53.050 0.003 0.000 0.882 289 N CB 0.341 38.816 38.487 -0.020 0.000 1.113 289 N HN 0.043 nan 8.380 nan 0.000 0.486 290 Y N 0.961 121.227 120.300 -0.057 0.000 2.336 290 Y HA 0.375 4.925 4.550 0.001 0.000 0.331 290 Y C 1.443 177.344 175.900 0.001 0.000 1.211 290 Y CA 0.853 58.938 58.100 -0.025 0.000 1.346 290 Y CB 0.774 39.245 38.460 0.017 0.000 1.271 290 Y HN 0.252 nan 8.280 nan 0.000 0.538 291 G N 3.321 111.917 108.800 -0.339 0.000 2.137 291 G HA2 -0.227 3.734 3.960 0.001 0.000 0.237 291 G HA3 -0.227 3.734 3.960 0.001 0.000 0.237 291 G C -0.428 174.416 174.900 -0.095 0.000 1.002 291 G CA 0.150 45.155 45.100 -0.158 0.000 0.702 291 G HN 0.625 nan 8.290 nan 0.000 0.515 292 Q N -1.393 118.334 119.800 -0.122 0.000 2.421 292 Q HA 0.563 4.903 4.340 0.001 0.000 0.280 292 Q C 0.424 176.371 176.000 -0.088 0.000 1.085 292 Q CA -1.200 54.557 55.803 -0.076 0.000 0.807 292 Q CB 1.445 30.153 28.738 -0.050 0.000 1.405 292 Q HN -0.017 nan 8.270 nan 0.000 0.419 293 K N 0.347 120.709 120.400 -0.063 0.000 2.418 293 K HA 0.068 4.388 4.320 0.001 0.000 0.195 293 K C -0.330 176.237 176.600 -0.056 0.000 1.035 293 K CA 0.477 56.728 56.287 -0.059 0.000 1.003 293 K CB 0.205 32.681 32.500 -0.040 0.000 0.793 293 K HN 0.546 nan 8.250 nan 0.000 0.494 294 E N 0.819 120.988 120.200 -0.052 0.000 2.366 294 E HA 0.079 4.430 4.350 0.001 0.000 0.266 294 E C 0.996 177.562 176.600 -0.057 0.000 1.015 294 E CA 0.126 56.498 56.400 -0.047 0.000 0.906 294 E CB 0.933 30.610 29.700 -0.039 0.000 0.979 294 E HN 0.115 nan 8.360 nan 0.000 0.443 295 A N 4.600 127.389 122.820 -0.052 0.000 1.948 295 A HA -0.299 4.022 4.320 0.001 0.000 0.220 295 A C 1.855 179.404 177.584 -0.059 0.000 1.177 295 A CA 1.998 54.001 52.037 -0.057 0.000 0.636 295 A CB -0.546 18.426 19.000 -0.047 0.000 0.815 295 A HN 0.811 nan 8.150 nan 0.000 0.449 296 E N 0.047 120.218 120.200 -0.048 0.000 2.150 296 E HA -0.199 4.151 4.350 0.001 0.000 0.193 296 E C 1.749 178.317 176.600 -0.053 0.000 0.985 296 E CA 1.262 57.635 56.400 -0.045 0.000 0.814 296 E CB -0.318 29.362 29.700 -0.033 0.000 0.752 296 E HN 0.625 nan 8.360 nan 0.000 0.466 297 K N 0.881 121.247 120.400 -0.057 0.000 2.062 297 K HA -0.034 4.286 4.320 0.001 0.000 0.205 297 K C 2.312 178.859 176.600 -0.089 0.000 1.051 297 K CA 1.204 57.454 56.287 -0.062 0.000 0.941 297 K CB -0.027 32.440 32.500 -0.055 0.000 0.719 297 K HN 0.008 nan 8.250 nan 0.000 0.440 298 V N 1.737 121.587 119.914 -0.106 0.000 2.343 298 V HA -0.256 3.864 4.120 0.001 0.000 0.247 298 V C 2.422 178.429 176.094 -0.145 0.000 1.051 298 V CA 2.082 64.297 62.300 -0.142 0.000 1.036 298 V CB -0.714 31.025 31.823 -0.141 0.000 0.654 298 V HN 0.343 nan 8.190 nan 0.000 0.451 299 A N 0.110 122.864 122.820 -0.110 0.000 1.933 299 A HA -0.249 4.071 4.320 0.001 0.000 0.218 299 A C 2.293 179.820 177.584 -0.095 0.000 1.175 299 A CA 2.051 54.030 52.037 -0.097 0.000 0.628 299 A CB -0.516 18.445 19.000 -0.066 0.000 0.814 299 A HN 0.447 nan 8.150 nan 0.000 0.444 300 R N -0.052 120.396 120.500 -0.087 0.000 2.081 300 R HA -0.078 4.262 4.340 0.001 0.000 0.235 300 R C 1.847 178.074 176.300 -0.123 0.000 1.131 300 R CA 1.975 58.028 56.100 -0.078 0.000 0.960 300 R CB -1.090 29.175 30.300 -0.058 0.000 0.856 300 R HN 0.273 nan 8.270 nan 0.000 0.436 301 V N 1.126 120.932 119.914 -0.180 0.000 2.287 301 V HA -0.260 3.860 4.120 0.001 0.000 0.248 301 V C 2.399 178.163 176.094 -0.549 0.000 1.053 301 V CA 2.269 64.365 62.300 -0.340 0.000 1.027 301 V CB -0.586 31.050 31.823 -0.312 0.000 0.646 301 V HN 0.421 nan 8.190 nan 0.000 0.447 302 K N 0.249 120.418 120.400 -0.386 0.000 2.147 302 K HA -0.164 4.157 4.320 0.001 0.000 0.205 302 K C 2.111 178.691 176.600 -0.032 0.000 1.049 302 K CA 1.448 57.582 56.287 -0.255 0.000 0.936 302 K CB -0.266 32.114 32.500 -0.200 0.000 0.722 302 K HN 0.442 nan 8.250 nan 0.000 0.446 303 A N 1.159 123.949 122.820 -0.050 0.000 1.898 303 A HA -0.119 4.202 4.320 0.001 0.000 0.216 303 A C 1.996 179.611 177.584 0.052 0.000 1.181 303 A CA 1.099 53.150 52.037 0.023 0.000 0.620 303 A CB -0.523 18.475 19.000 -0.003 0.000 0.819 303 A HN 0.374 nan 8.150 nan 0.000 0.442 304 L N -1.297 119.926 121.223 -0.001 0.000 2.046 304 L HA -0.134 4.206 4.340 0.001 0.000 0.208 304 L C 2.259 179.256 176.870 0.212 0.000 1.077 304 L CA 1.838 56.713 54.840 0.057 0.000 0.747 304 L CB -0.876 41.182 42.059 -0.001 0.000 0.896 304 L HN 0.458 nan 8.230 nan 0.000 0.432 305 Y N 0.644 121.011 120.300 0.111 0.000 2.165 305 Y HA -0.210 4.341 4.550 0.001 0.000 0.286 305 Y C 2.630 178.634 175.900 0.174 0.000 1.155 305 Y CA 1.475 59.676 58.100 0.169 0.000 1.164 305 Y CB -0.926 37.714 38.460 0.301 0.000 0.978 305 Y HN 0.414 nan 8.280 nan 0.000 0.513 306 E N -0.191 120.227 120.200 0.363 0.000 2.106 306 E HA -0.204 4.146 4.350 0.001 0.000 0.192 306 E C 2.105 178.786 176.600 0.134 0.000 0.984 306 E CA 0.961 57.494 56.400 0.221 0.000 0.806 306 E CB -0.141 29.688 29.700 0.216 0.000 0.750 306 E HN 0.545 nan 8.360 nan 0.000 0.458 307 E N 0.977 121.253 120.200 0.127 0.000 2.153 307 E HA -0.160 4.190 4.350 0.001 0.000 0.194 307 E C 1.606 178.254 176.600 0.079 0.000 0.988 307 E CA 0.660 57.112 56.400 0.086 0.000 0.811 307 E CB 0.096 29.839 29.700 0.073 0.000 0.746 307 E HN 0.226 nan 8.360 nan 0.000 0.466 308 L N 1.014 122.298 121.223 0.102 0.000 2.611 308 L HA 0.046 4.387 4.340 0.001 0.000 0.229 308 L C -0.212 176.693 176.870 0.058 0.000 1.137 308 L CA -0.065 54.819 54.840 0.073 0.000 0.901 308 L CB 0.054 42.160 42.059 0.078 0.000 1.098 308 L HN 0.067 nan 8.230 nan 0.000 0.456 309 D N 0.318 120.758 120.400 0.066 0.000 2.708 309 D HA -0.221 4.420 4.640 0.001 0.000 0.236 309 D C 1.209 177.536 176.300 0.044 0.000 1.146 309 D CA 0.540 54.567 54.000 0.044 0.000 0.662 309 D CB -1.002 39.818 40.800 0.034 0.000 1.059 309 D HN 0.370 nan 8.370 nan 0.000 0.428 310 L N -0.947 120.309 121.223 0.054 0.000 2.141 310 L HA -0.099 4.241 4.340 0.001 0.000 0.209 310 L C -0.428 176.528 176.870 0.142 0.000 1.094 310 L CA 1.070 55.954 54.840 0.073 0.000 0.763 310 L CB -1.219 40.862 42.059 0.036 0.000 0.908 310 L HN 0.134 nan 8.230 nan 0.000 0.437 311 P HA -0.171 nan 4.420 nan 0.000 0.215 311 P C 1.527 178.881 177.300 0.089 0.000 1.153 311 P CA 1.762 64.874 63.100 0.021 0.000 0.853 311 P CB 0.052 31.617 31.700 -0.225 0.000 0.788 312 A N -0.737 122.115 122.820 0.054 0.000 1.930 312 A HA -0.117 4.203 4.320 0.001 0.000 0.217 312 A C 2.318 179.950 177.584 0.080 0.000 1.175 312 A CA 1.476 53.543 52.037 0.049 0.000 0.627 312 A CB -1.652 17.366 19.000 0.031 0.000 0.815 312 A HN 0.019 nan 8.150 nan 0.000 0.443 313 V N -1.052 118.941 119.914 0.131 0.000 2.343 313 V HA -0.250 3.871 4.120 0.001 0.000 0.247 313 V C 2.264 178.551 176.094 0.322 0.000 1.051 313 V CA 2.190 64.606 62.300 0.195 0.000 1.036 313 V CB -0.935 30.991 31.823 0.172 0.000 0.654 313 V HN 0.657 nan 8.190 nan 0.000 0.451 314 F N 0.672 120.759 119.950 0.228 0.000 2.102 314 F HA -0.177 4.350 4.527 0.001 0.000 0.298 314 F C 2.090 177.864 175.800 -0.045 0.000 1.105 314 F CA 1.882 59.918 58.000 0.059 0.000 1.239 314 F CB -0.488 38.336 39.000 -0.293 0.000 0.991 314 F HN 0.141 nan 8.300 nan 0.000 0.474 315 L N 0.864 121.941 121.223 -0.243 0.000 2.043 315 L HA -0.221 4.120 4.340 0.001 0.000 0.212 315 L C 2.337 179.065 176.870 -0.238 0.000 1.075 315 L CA 2.314 56.981 54.840 -0.289 0.000 0.752 315 L CB -1.431 40.572 42.059 -0.093 0.000 0.891 315 L HN 0.388 nan 8.230 nan 0.000 0.432 316 Q N -1.357 118.378 119.800 -0.107 0.000 2.079 316 Q HA -0.277 4.064 4.340 0.001 0.000 0.200 316 Q C 2.247 178.197 176.000 -0.083 0.000 0.974 316 Q CA 2.183 57.945 55.803 -0.068 0.000 0.840 316 Q CB -0.786 27.956 28.738 0.006 0.000 0.898 316 Q HN 0.680 nan 8.270 nan 0.000 0.430 317 Y N 0.755 120.974 120.300 -0.135 0.000 2.224 317 Y HA -0.206 4.344 4.550 0.001 0.000 0.289 317 Y C 2.075 177.851 175.900 -0.206 0.000 1.146 317 Y CA 2.163 60.198 58.100 -0.108 0.000 1.182 317 Y CB -0.107 38.344 38.460 -0.015 0.000 0.983 317 Y HN 0.342 nan 8.280 nan 0.000 0.524 318 E N -0.036 119.859 120.200 -0.509 0.000 2.110 318 E HA -0.218 4.132 4.350 0.001 0.000 0.193 318 E C 1.915 178.269 176.600 -0.409 0.000 0.988 318 E CA 1.569 57.680 56.400 -0.482 0.000 0.804 318 E CB -0.023 29.375 29.700 -0.504 0.000 0.745 318 E HN 0.629 nan 8.360 nan 0.000 0.458 319 E N 0.491 120.498 120.200 -0.322 0.000 2.072 319 E HA -0.148 4.202 4.350 0.001 0.000 0.190 319 E C 1.764 178.229 176.600 -0.225 0.000 0.982 319 E CA 0.896 57.152 56.400 -0.240 0.000 0.803 319 E CB -0.123 29.472 29.700 -0.175 0.000 0.755 319 E HN 0.340 nan 8.360 nan 0.000 0.453 320 D N 0.821 121.070 120.400 -0.252 0.000 2.144 320 D HA -0.113 4.527 4.640 0.001 0.000 0.199 320 D C 2.008 178.142 176.300 -0.276 0.000 0.984 320 D CA 1.036 54.906 54.000 -0.217 0.000 0.834 320 D CB -0.257 40.444 40.800 -0.166 0.000 0.955 320 D HN 0.029 nan 8.370 nan 0.000 0.465 321 S N -0.624 114.793 115.700 -0.471 0.000 2.355 321 S HA -0.210 4.261 4.470 0.001 0.000 0.222 321 S C 2.078 176.442 174.600 -0.394 0.000 1.031 321 S CA 0.646 58.592 58.200 -0.425 0.000 0.993 321 S CB -0.487 62.322 63.200 -0.651 0.000 0.859 321 S HN 0.287 nan 8.310 nan 0.000 0.453 322 Y N 2.272 122.113 120.300 -0.764 0.000 2.114 322 Y HA -0.137 4.414 4.550 0.001 0.000 0.282 322 Y C 2.601 178.146 175.900 -0.591 0.000 1.165 322 Y CA 2.086 59.521 58.100 -1.107 0.000 1.148 322 Y CB -0.899 36.916 38.460 -1.074 0.000 0.972 322 Y HN 0.309 nan 8.280 nan 0.000 0.504 323 S N -1.109 114.357 115.700 -0.389 0.000 2.382 323 S HA -0.235 4.235 4.470 0.001 0.000 0.228 323 S C 1.768 176.204 174.600 -0.274 0.000 1.027 323 S CA 1.407 59.409 58.200 -0.329 0.000 0.991 323 S CB -0.612 62.495 63.200 -0.156 0.000 0.823 323 S HN 0.738 nan 8.310 nan 0.000 0.469 324 H N 1.689 120.579 119.070 -0.300 0.000 2.357 324 H HA 0.075 4.631 4.556 0.001 0.000 0.301 324 H C 1.873 177.059 175.328 -0.237 0.000 1.082 324 H CA 1.408 57.325 56.048 -0.218 0.000 1.342 324 H CB -0.347 29.319 29.762 -0.160 0.000 1.389 324 H HN 0.207 nan 8.280 nan 0.000 0.511 325 I N 0.190 120.504 120.570 -0.428 0.000 2.208 325 I HA -0.251 3.919 4.170 0.001 0.000 0.245 325 I C 2.070 177.919 176.117 -0.446 0.000 1.097 325 I CA 1.107 62.140 61.300 -0.445 0.000 1.363 325 I CB -0.833 36.963 38.000 -0.340 0.000 1.051 325 I HN 0.390 nan 8.210 nan 0.000 0.413 326 M N 0.409 119.684 119.600 -0.541 0.000 2.159 326 M HA -0.119 4.361 4.480 0.001 0.000 0.263 326 M C 2.530 178.636 176.300 -0.322 0.000 1.063 326 M CA 1.686 56.709 55.300 -0.461 0.000 1.110 326 M CB -1.427 30.821 32.600 -0.587 0.000 1.374 326 M HN 0.236 nan 8.290 nan 0.000 0.411 327 A N 0.509 123.146 122.820 -0.305 0.000 1.902 327 A HA -0.130 4.191 4.320 0.001 0.000 0.217 327 A C 2.314 179.758 177.584 -0.234 0.000 1.181 327 A CA 1.320 53.221 52.037 -0.228 0.000 0.623 327 A CB -0.935 17.964 19.000 -0.169 0.000 0.818 327 A HN 0.473 nan 8.150 nan 0.000 0.443 328 L N -0.648 120.399 121.223 -0.294 0.000 2.083 328 L HA -0.173 4.167 4.340 0.001 0.000 0.209 328 L C 2.448 179.214 176.870 -0.173 0.000 1.083 328 L CA 1.126 55.850 54.840 -0.193 0.000 0.752 328 L CB -0.503 41.391 42.059 -0.275 0.000 0.899 328 L HN 0.391 nan 8.230 nan 0.000 0.433 329 I N -0.292 120.127 120.570 -0.251 0.000 2.252 329 I HA -0.266 3.905 4.170 0.001 0.000 0.245 329 I C 2.402 178.410 176.117 -0.183 0.000 1.102 329 I CA 1.258 62.405 61.300 -0.255 0.000 1.385 329 I CB -0.286 37.594 38.000 -0.200 0.000 1.064 329 I HN 0.285 nan 8.210 nan 0.000 0.414 330 E N 0.335 120.430 120.200 -0.175 0.000 2.118 330 E HA -0.322 4.029 4.350 0.001 0.000 0.195 330 E C 2.133 178.624 176.600 -0.182 0.000 0.992 330 E CA 1.366 57.675 56.400 -0.152 0.000 0.804 330 E CB -0.139 29.473 29.700 -0.147 0.000 0.741 330 E HN 0.533 nan 8.360 nan 0.000 0.458 331 Q N -0.489 119.159 119.800 -0.253 0.000 2.096 331 Q HA -0.115 4.226 4.340 0.001 0.000 0.197 331 Q C 0.975 176.699 176.000 -0.460 0.000 0.964 331 Q CA 1.207 56.754 55.803 -0.426 0.000 0.838 331 Q CB 0.215 28.557 28.738 -0.660 0.000 0.906 331 Q HN 0.380 nan 8.270 nan 0.000 0.444 332 Y N -1.751 118.439 120.300 -0.182 0.000 2.453 332 Y HA 0.385 4.936 4.550 0.001 0.000 0.247 332 Y C 1.766 177.546 175.900 -0.201 0.000 1.124 332 Y CA 0.007 57.996 58.100 -0.185 0.000 1.243 332 Y CB 0.623 38.948 38.460 -0.226 0.000 1.213 332 Y HN 0.209 nan 8.280 nan 0.000 0.523 333 A N 1.147 123.914 122.820 -0.087 0.000 1.898 333 A HA 0.107 4.428 4.320 0.001 0.000 0.216 333 A C 1.599 179.244 177.584 0.102 0.000 1.181 333 A CA 0.891 52.919 52.037 -0.016 0.000 0.620 333 A CB -0.914 18.110 19.000 0.041 0.000 0.819 333 A HN 0.239 nan 8.150 nan 0.000 0.442 334 A N 0.429 123.273 122.820 0.039 0.000 2.498 334 A HA 0.434 4.754 4.320 0.001 0.000 0.239 334 A C -1.004 176.608 177.584 0.048 0.000 1.068 334 A CA -0.399 51.660 52.037 0.037 0.000 0.766 334 A CB -0.051 18.951 19.000 0.003 0.000 1.003 334 A HN 0.338 nan 8.150 nan 0.000 0.497 335 P HA 0.172 nan 4.420 nan 0.000 0.261 335 P C -0.176 177.144 177.300 0.033 0.000 1.352 335 P CA 0.103 63.221 63.100 0.029 0.000 0.891 335 P CB -0.017 31.694 31.700 0.018 0.000 1.383 336 L N 1.200 122.463 121.223 0.067 0.000 2.436 336 L HA 0.276 4.616 4.340 0.001 0.000 0.265 336 L C -1.975 174.932 176.870 0.061 0.000 1.168 336 L CA -2.162 52.711 54.840 0.055 0.000 0.815 336 L CB -0.356 41.762 42.059 0.098 0.000 1.109 336 L HN -0.214 nan 8.230 nan 0.000 0.462 337 P HA 0.062 nan 4.420 nan 0.000 0.263 337 P C -2.104 175.232 177.300 0.059 0.000 1.195 337 P CA -0.906 62.199 63.100 0.009 0.000 0.762 337 P CB 0.141 31.820 31.700 -0.036 0.000 0.799 338 P HA -0.193 nan 4.420 nan 0.000 0.219 338 P C 1.235 178.610 177.300 0.126 0.000 1.146 338 P CA 1.463 64.657 63.100 0.158 0.000 0.808 338 P CB -0.222 31.526 31.700 0.080 0.000 0.779 339 A N -0.536 122.313 122.820 0.048 0.000 1.978 339 A HA -0.172 4.149 4.320 0.001 0.000 0.220 339 A C 2.311 179.893 177.584 -0.003 0.000 1.170 339 A CA 1.565 53.619 52.037 0.029 0.000 0.636 339 A CB -1.715 17.288 19.000 0.006 0.000 0.810 339 A HN 0.042 nan 8.150 nan 0.000 0.448 340 V N -1.233 118.621 119.914 -0.100 0.000 2.282 340 V HA -0.301 3.820 4.120 0.001 0.000 0.249 340 V C 2.284 178.208 176.094 -0.284 0.000 1.057 340 V CA 2.456 64.589 62.300 -0.278 0.000 1.032 340 V CB -0.874 30.615 31.823 -0.557 0.000 0.645 340 V HN 0.632 nan 8.190 nan 0.000 0.447 341 F N -1.066 118.902 119.950 0.029 0.000 2.335 341 F HA 0.103 4.630 4.527 0.001 0.000 0.296 341 F C 2.022 177.851 175.800 0.050 0.000 1.091 341 F CA 0.702 58.725 58.000 0.038 0.000 1.399 341 F CB -0.524 38.479 39.000 0.005 0.000 1.067 341 F HN 0.027 nan 8.300 nan 0.000 0.520 342 L N -0.313 121.031 121.223 0.202 0.000 2.093 342 L HA -0.091 4.250 4.340 0.001 0.000 0.208 342 L C 2.727 179.683 176.870 0.143 0.000 1.085 342 L CA 1.375 56.298 54.840 0.138 0.000 0.755 342 L CB -1.275 40.841 42.059 0.095 0.000 0.904 342 L HN 0.261 nan 8.230 nan 0.000 0.435 343 G N -0.084 108.805 108.800 0.148 0.000 2.402 343 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 343 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 343 G C 1.541 176.531 174.900 0.150 0.000 1.162 343 G CA 0.359 45.579 45.100 0.199 0.000 0.777 343 G HN 0.133 nan 8.290 nan 0.000 0.539 344 L N 1.569 122.893 121.223 0.168 0.000 1.994 344 L HA 0.099 4.439 4.340 0.001 0.000 0.208 344 L C 3.143 180.099 176.870 0.143 0.000 1.071 344 L CA 2.068 56.973 54.840 0.108 0.000 0.745 344 L CB -1.065 41.119 42.059 0.208 0.000 0.892 344 L HN 0.263 nan 8.230 nan 0.000 0.431 345 A N -0.615 122.338 122.820 0.221 0.000 1.908 345 A HA -0.285 4.035 4.320 0.001 0.000 0.218 345 A C 2.545 180.340 177.584 0.351 0.000 1.181 345 A CA 1.972 54.214 52.037 0.342 0.000 0.627 345 A CB -0.669 18.487 19.000 0.260 0.000 0.818 345 A HN 0.501 nan 8.150 nan 0.000 0.445 346 R N -0.814 119.807 120.500 0.202 0.000 2.120 346 R HA -0.157 4.183 4.340 0.001 0.000 0.234 346 R C 2.023 178.361 176.300 0.064 0.000 1.123 346 R CA 1.734 57.917 56.100 0.137 0.000 0.975 346 R CB -0.153 30.203 30.300 0.092 0.000 0.866 346 R HN 0.306 nan 8.270 nan 0.000 0.446 347 K N 0.902 121.284 120.400 -0.029 0.000 2.057 347 K HA -0.103 4.217 4.320 0.001 0.000 0.207 347 K C 1.885 178.494 176.600 0.015 0.000 1.049 347 K CA 1.786 57.999 56.287 -0.123 0.000 0.931 347 K CB -0.132 32.131 32.500 -0.394 0.000 0.714 347 K HN 0.512 nan 8.250 nan 0.000 0.440 348 I N -3.330 117.297 120.570 0.095 0.000 3.708 348 I HA 0.149 4.319 4.170 0.001 0.000 0.302 348 I C 0.131 176.269 176.117 0.035 0.000 1.255 348 I CA -0.285 61.100 61.300 0.142 0.000 1.362 348 I CB 0.078 38.229 38.000 0.252 0.000 1.100 348 I HN -0.190 nan 8.210 nan 0.000 0.434 349 Y N 0.000 120.382 120.300 0.137 0.000 2.660 349 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 349 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 349 Y CB 0.000 38.367 38.460 -0.154 0.000 1.050 349 Y HN 0.000 nan 8.280 nan 0.000 0.758