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 2x75_1_A DATA FIRST_RESID 2 DATA SEQUENCE IERYSREEMS NIWTDQNRYE AWLEVEILAC EAWSELGHIP KADVQKIRQN DATA SEQUENCE AKVNVERAQE IEQETRHDVV AFTRQVSETL GEERKWVHYG LTSTDVVDTA DATA SEQUENCE LSFVIKQAND IIEKDLERFI DVLAEKAKNY KYTLMMGRTH GVHAEPTTFG DATA SEQUENCE VKMALWYTEM QRNLQRFKQV REEIEVGKMS GAVGTFANIP PEIESYVCKH DATA SEQUENCE LGIGTAPVST QTLQRDRHAY YIATLALIAT SLEKFAVEIR NLQKTETREV DATA SEQUENCE EEAFAKGQKG SSAMPHKRNP IGSENITGIS RVIRGYITTA YENVPLWHER DATA SEQUENCE DISHSSAERI MLPDVTIALD YALNRFTNIV DRLTVFEDNM RNNIDKTFGL DATA SEQUENCE IFSQRVLLAL INKGMVREEA YDKVQPKAMI SWETKTPFRE LIEQDESITX DATA SEQUENCE XXTKEELDEC FDPKHHLNQV DTIFERAGLA 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.040 176.117 -0.128 0.000 1.063 2 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 2 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 3 E N 0.851 120.956 120.200 -0.159 0.000 2.299 3 E HA -0.112 4.189 4.350 -0.081 0.000 0.193 3 E C 1.877 178.355 176.600 -0.204 0.000 0.998 3 E CA 0.120 56.438 56.400 -0.136 0.000 0.851 3 E CB -0.081 29.560 29.700 -0.098 0.000 0.795 3 E HN 0.523 nan 8.360 nan 0.000 0.492 4 R N 0.229 120.511 120.500 -0.365 0.000 2.189 4 R HA -0.072 4.219 4.340 -0.081 0.000 0.223 4 R C 0.376 176.309 176.300 -0.611 0.000 1.092 4 R CA 0.999 56.792 56.100 -0.511 0.000 0.989 4 R CB 0.053 29.898 30.300 -0.757 0.000 0.876 4 R HN 0.326 nan 8.270 nan 0.000 0.457 5 Y N 0.083 120.141 120.300 -0.403 0.000 2.734 5 Y HA 0.242 4.744 4.550 -0.079 0.000 0.278 5 Y C -0.336 175.262 175.900 -0.503 0.000 1.108 5 Y CA -1.012 56.569 58.100 -0.864 0.000 1.211 5 Y CB 0.906 38.908 38.460 -0.763 0.000 1.182 5 Y HN -0.016 nan 8.280 nan 0.000 0.547 6 S N -0.012 115.621 115.700 -0.113 0.000 2.561 6 S HA 0.614 5.035 4.470 -0.081 0.000 0.303 6 S C -0.564 174.090 174.600 0.090 0.000 1.110 6 S CA -1.064 57.151 58.200 0.026 0.000 1.034 6 S CB 1.854 65.061 63.200 0.012 0.000 1.010 6 S HN 0.298 nan 8.310 nan 0.000 0.482 7 R N 1.254 121.841 120.500 0.146 0.000 2.577 7 R HA 0.304 4.595 4.340 -0.081 0.000 0.269 7 R C 1.270 177.620 176.300 0.084 0.000 1.084 7 R CA -0.586 55.589 56.100 0.124 0.000 1.163 7 R CB 0.587 30.964 30.300 0.129 0.000 1.100 7 R HN 0.889 nan 8.270 nan 0.000 0.547 8 E N 1.418 121.656 120.200 0.063 0.000 2.047 8 E HA -0.229 4.073 4.350 -0.081 0.000 0.191 8 E C 1.428 178.051 176.600 0.038 0.000 0.987 8 E CA 1.199 57.626 56.400 0.044 0.000 0.799 8 E CB 0.230 29.950 29.700 0.034 0.000 0.752 8 E HN 0.570 nan 8.360 nan 0.000 0.449 9 E N -0.074 120.147 120.200 0.034 0.000 2.077 9 E HA -0.230 4.071 4.350 -0.081 0.000 0.193 9 E C 2.035 178.641 176.600 0.010 0.000 0.989 9 E CA 1.261 57.670 56.400 0.015 0.000 0.800 9 E CB -0.011 29.696 29.700 0.012 0.000 0.746 9 E HN 0.165 nan 8.360 nan 0.000 0.452 10 M N 0.184 119.813 119.600 0.050 0.000 2.175 10 M HA -0.112 4.319 4.480 -0.081 0.000 0.264 10 M C 2.268 178.649 176.300 0.136 0.000 1.063 10 M CA 1.451 56.804 55.300 0.089 0.000 1.119 10 M CB -0.319 32.373 32.600 0.155 0.000 1.377 10 M HN -0.004 nan 8.290 nan 0.000 0.415 11 S N 0.192 115.965 115.700 0.121 0.000 2.370 11 S HA -0.165 4.256 4.470 -0.081 0.000 0.226 11 S C 1.819 176.470 174.600 0.084 0.000 1.033 11 S CA 1.815 60.092 58.200 0.127 0.000 1.011 11 S CB -0.465 62.780 63.200 0.075 0.000 0.852 11 S HN 0.621 nan 8.310 nan 0.000 0.457 12 N N 1.364 120.078 118.700 0.024 0.000 2.223 12 N HA 0.036 4.727 4.740 -0.081 0.000 0.185 12 N C 1.652 177.114 175.510 -0.081 0.000 1.016 12 N CA 1.131 54.171 53.050 -0.017 0.000 0.863 12 N CB -0.515 37.958 38.487 -0.024 0.000 0.983 12 N HN 0.489 nan 8.380 nan 0.000 0.429 13 I N -1.054 119.415 120.570 -0.167 0.000 2.454 13 I HA -0.197 3.924 4.170 -0.081 0.000 0.254 13 I C 0.774 176.591 176.117 -0.500 0.000 1.156 13 I CA 0.996 62.051 61.300 -0.407 0.000 1.433 13 I CB -0.067 37.570 38.000 -0.604 0.000 1.082 13 I HN 0.184 nan 8.210 nan 0.000 0.432 14 W N 0.818 122.086 121.300 -0.053 0.000 3.223 14 W HA 0.120 4.736 4.660 -0.074 0.000 0.389 14 W C 1.267 177.729 176.519 -0.094 0.000 1.118 14 W CA -0.458 56.846 57.345 -0.069 0.000 1.902 14 W CB -0.048 29.381 29.460 -0.052 0.000 1.094 14 W HN -0.022 nan 8.180 nan 0.000 0.666 15 T N -3.130 111.448 114.554 0.041 0.000 2.816 15 T HA 0.108 4.410 4.350 -0.081 0.000 0.282 15 T C 0.923 175.554 174.700 -0.115 0.000 0.993 15 T CA -0.316 61.773 62.100 -0.019 0.000 0.994 15 T CB 1.553 70.405 68.868 -0.027 0.000 1.025 15 T HN -0.121 nan 8.240 nan 0.000 0.529 16 D N -0.231 120.074 120.400 -0.158 0.000 2.149 16 D HA -0.067 4.525 4.640 -0.081 0.000 0.201 16 D C 2.044 178.158 176.300 -0.309 0.000 0.972 16 D CA 0.943 54.734 54.000 -0.349 0.000 0.835 16 D CB -0.346 40.283 40.800 -0.285 0.000 0.966 16 D HN 0.633 nan 8.370 nan 0.000 0.476 17 Q N 1.289 121.033 119.800 -0.093 0.000 2.062 17 Q HA -0.217 4.074 4.340 -0.081 0.000 0.209 17 Q C 1.727 177.694 176.000 -0.055 0.000 0.996 17 Q CA 1.885 57.685 55.803 -0.004 0.000 0.859 17 Q CB -0.516 28.227 28.738 0.010 0.000 0.920 17 Q HN 0.133 nan 8.270 nan 0.000 0.415 18 N N -0.608 118.030 118.700 -0.104 0.000 2.331 18 N HA -0.110 4.581 4.740 -0.081 0.000 0.180 18 N C 1.596 177.004 175.510 -0.171 0.000 1.019 18 N CA 1.142 54.129 53.050 -0.105 0.000 0.881 18 N CB -0.115 38.297 38.487 -0.123 0.000 0.972 18 N HN 0.301 nan 8.380 nan 0.000 0.435 19 R N -1.055 119.252 120.500 -0.322 0.000 2.073 19 R HA -0.077 4.214 4.340 -0.081 0.000 0.229 19 R C 1.668 177.477 176.300 -0.819 0.000 1.120 19 R CA 1.238 57.026 56.100 -0.520 0.000 0.967 19 R CB -0.373 29.527 30.300 -0.668 0.000 0.862 19 R HN 0.381 nan 8.270 nan 0.000 0.436 20 Y N 0.518 120.388 120.300 -0.718 0.000 2.242 20 Y HA -0.122 4.380 4.550 -0.080 0.000 0.291 20 Y C 2.286 177.993 175.900 -0.322 0.000 1.137 20 Y CA 1.027 58.673 58.100 -0.757 0.000 1.181 20 Y CB 0.115 38.338 38.460 -0.396 0.000 0.989 20 Y HN 0.229 nan 8.280 nan 0.000 0.527 21 E N 0.168 120.382 120.200 0.022 0.000 2.110 21 E HA -0.230 4.071 4.350 -0.081 0.000 0.193 21 E C 2.332 178.996 176.600 0.108 0.000 0.988 21 E CA 0.877 57.335 56.400 0.096 0.000 0.804 21 E CB -0.187 29.561 29.700 0.080 0.000 0.745 21 E HN 0.467 nan 8.360 nan 0.000 0.458 22 A N 0.521 123.387 122.820 0.077 0.000 2.015 22 A HA -0.148 4.123 4.320 -0.081 0.000 0.219 22 A C 1.512 179.259 177.584 0.271 0.000 1.163 22 A CA 0.759 52.898 52.037 0.170 0.000 0.646 22 A CB -0.591 18.561 19.000 0.253 0.000 0.806 22 A HN 0.293 nan 8.150 nan 0.000 0.448 23 W N -0.685 120.566 121.300 -0.082 0.000 2.409 23 W HA 0.004 4.614 4.660 -0.083 0.000 0.299 23 W C 1.908 178.502 176.519 0.124 0.000 1.203 23 W CA 0.605 57.872 57.345 -0.129 0.000 1.298 23 W CB -1.280 27.771 29.460 -0.682 0.000 1.127 23 W HN 0.348 nan 8.180 nan 0.000 0.528 24 L N 0.979 122.476 121.223 0.456 0.000 2.012 24 L HA -0.214 4.077 4.340 -0.081 0.000 0.210 24 L C 2.352 179.396 176.870 0.290 0.000 1.073 24 L CA 2.434 57.586 54.840 0.520 0.000 0.748 24 L CB -1.275 41.034 42.059 0.417 0.000 0.891 24 L HN -0.077 nan 8.230 nan 0.000 0.431 25 E N -0.887 119.419 120.200 0.177 0.000 2.051 25 E HA -0.170 4.132 4.350 -0.081 0.000 0.192 25 E C 2.145 178.782 176.600 0.063 0.000 0.991 25 E CA 1.745 58.186 56.400 0.068 0.000 0.799 25 E CB -0.442 29.222 29.700 -0.061 0.000 0.748 25 E HN 0.307 nan 8.360 nan 0.000 0.449 26 V N 1.524 121.482 119.914 0.074 0.000 2.252 26 V HA -0.301 3.770 4.120 -0.081 0.000 0.249 26 V C 2.342 178.524 176.094 0.146 0.000 1.056 26 V CA 2.302 64.655 62.300 0.087 0.000 1.022 26 V CB -0.606 31.280 31.823 0.105 0.000 0.641 26 V HN 0.322 nan 8.190 nan 0.000 0.445 27 E N -0.179 120.160 120.200 0.232 0.000 2.038 27 E HA -0.202 4.099 4.350 -0.081 0.000 0.195 27 E C 2.186 178.909 176.600 0.204 0.000 1.000 27 E CA 1.723 58.280 56.400 0.262 0.000 0.803 27 E CB -0.366 29.550 29.700 0.359 0.000 0.750 27 E HN 0.587 nan 8.360 nan 0.000 0.448 28 I N 0.991 121.667 120.570 0.178 0.000 2.127 28 I HA -0.299 3.822 4.170 -0.081 0.000 0.241 28 I C 2.635 178.812 176.117 0.100 0.000 1.075 28 I CA 1.007 62.386 61.300 0.131 0.000 1.334 28 I CB -0.401 37.666 38.000 0.112 0.000 1.040 28 I HN 0.053 nan 8.210 nan 0.000 0.405 29 L N 0.604 121.884 121.223 0.095 0.000 2.081 29 L HA -0.259 4.032 4.340 -0.081 0.000 0.212 29 L C 2.840 179.758 176.870 0.080 0.000 1.080 29 L CA 1.375 56.282 54.840 0.110 0.000 0.754 29 L CB -0.723 41.391 42.059 0.093 0.000 0.893 29 L HN 0.289 nan 8.230 nan 0.000 0.433 30 A N -0.825 122.052 122.820 0.095 0.000 1.908 30 A HA -0.245 4.026 4.320 -0.081 0.000 0.218 30 A C 2.381 180.048 177.584 0.140 0.000 1.181 30 A CA 1.987 54.078 52.037 0.091 0.000 0.627 30 A CB -1.160 17.953 19.000 0.189 0.000 0.818 30 A HN 0.561 nan 8.150 nan 0.000 0.445 31 C N -0.503 118.901 119.300 0.173 0.000 2.440 31 C HA -0.054 4.358 4.460 -0.081 0.000 0.278 31 C C 2.551 177.521 174.990 -0.034 0.000 1.295 31 C CA 0.941 60.046 59.018 0.146 0.000 1.738 31 C CB -1.338 26.469 27.740 0.112 0.000 1.987 31 C HN 0.667 nan 8.230 nan 0.000 0.492 32 E N 1.299 121.425 120.200 -0.123 0.000 2.153 32 E HA -0.151 4.150 4.350 -0.081 0.000 0.194 32 E C 2.342 178.557 176.600 -0.642 0.000 0.988 32 E CA 1.329 57.552 56.400 -0.294 0.000 0.811 32 E CB -0.212 29.369 29.700 -0.199 0.000 0.746 32 E HN 0.711 nan 8.360 nan 0.000 0.466 33 A N 0.887 123.254 122.820 -0.756 0.000 1.854 33 A HA -0.149 4.122 4.320 -0.081 0.000 0.214 33 A C 1.801 179.112 177.584 -0.456 0.000 1.192 33 A CA 0.958 52.480 52.037 -0.858 0.000 0.611 33 A CB -1.130 17.485 19.000 -0.642 0.000 0.832 33 A HN 0.347 nan 8.150 nan 0.000 0.442 34 W N 0.073 121.230 121.300 -0.239 0.000 2.325 34 W HA -0.184 4.427 4.660 -0.081 0.000 0.299 34 W C 3.020 179.428 176.519 -0.186 0.000 1.215 34 W CA 1.532 58.780 57.345 -0.161 0.000 1.244 34 W CB -0.205 29.185 29.460 -0.116 0.000 1.140 34 W HN 0.372 nan 8.180 nan 0.000 0.523 35 S N 0.347 116.020 115.700 -0.045 0.000 2.356 35 S HA -0.217 4.204 4.470 -0.081 0.000 0.223 35 S C 1.646 176.179 174.600 -0.112 0.000 1.032 35 S CA 1.651 59.770 58.200 -0.135 0.000 1.005 35 S CB -0.332 62.759 63.200 -0.183 0.000 0.867 35 S HN 0.301 nan 8.310 nan 0.000 0.449 36 E N -0.044 120.062 120.200 -0.156 0.000 2.160 36 E HA -0.111 4.191 4.350 -0.081 0.000 0.195 36 E C 1.242 177.809 176.600 -0.054 0.000 0.991 36 E CA 0.900 57.231 56.400 -0.116 0.000 0.810 36 E CB -0.144 29.460 29.700 -0.159 0.000 0.742 36 E HN 0.371 nan 8.360 nan 0.000 0.466 37 L N -0.242 120.970 121.223 -0.017 0.000 2.645 37 L HA 0.125 4.416 4.340 -0.081 0.000 0.235 37 L C 1.184 178.147 176.870 0.156 0.000 1.150 37 L CA 0.748 55.643 54.840 0.093 0.000 0.911 37 L CB -0.134 42.019 42.059 0.156 0.000 1.077 37 L HN 0.152 nan 8.230 nan 0.000 0.438 38 G N -1.171 107.653 108.800 0.041 0.000 2.225 38 G HA2 -0.334 3.577 3.960 -0.081 0.000 0.267 38 G HA3 -0.334 3.577 3.960 -0.081 0.000 0.267 38 G C 1.060 175.887 174.900 -0.121 0.000 1.024 38 G CA 0.621 45.693 45.100 -0.047 0.000 0.784 38 G HN 0.514 nan 8.290 nan 0.000 0.507 39 H N -1.035 117.969 119.070 -0.110 0.000 2.516 39 H HA 0.279 4.786 4.556 -0.081 0.000 0.284 39 H C 1.176 176.097 175.328 -0.679 0.000 0.999 39 H CA 1.026 56.918 56.048 -0.260 0.000 1.303 39 H CB 0.835 30.515 29.762 -0.137 0.000 1.452 39 H HN 0.449 nan 8.280 nan 0.000 0.530 40 I N 1.809 122.024 120.570 -0.592 0.000 2.533 40 I HA 0.261 4.383 4.170 -0.081 0.000 0.290 40 I C -2.581 173.179 176.117 -0.595 0.000 1.056 40 I CA -2.322 58.346 61.300 -1.053 0.000 1.057 40 I CB 2.531 39.832 38.000 -1.165 0.000 1.240 40 I HN -0.218 nan 8.210 nan 0.000 0.423 41 P HA 0.086 nan 4.420 nan 0.000 0.271 41 P C 0.360 177.529 177.300 -0.218 0.000 1.216 41 P CA -0.326 62.618 63.100 -0.260 0.000 0.771 41 P CB 0.913 32.525 31.700 -0.148 0.000 0.864 42 K N 3.213 123.527 120.400 -0.143 0.000 2.097 42 K HA -0.194 4.078 4.320 -0.081 0.000 0.206 42 K C 1.753 178.314 176.600 -0.065 0.000 1.049 42 K CA 1.577 57.802 56.287 -0.103 0.000 0.933 42 K CB -0.457 32.001 32.500 -0.071 0.000 0.717 42 K HN 0.476 nan 8.250 nan 0.000 0.442 43 A N 1.788 124.579 122.820 -0.048 0.000 1.917 43 A HA -0.225 4.046 4.320 -0.081 0.000 0.219 43 A C 1.648 179.233 177.584 0.002 0.000 1.182 43 A CA 2.165 54.193 52.037 -0.016 0.000 0.633 43 A CB -0.605 18.391 19.000 -0.006 0.000 0.819 43 A HN 0.381 nan 8.150 nan 0.000 0.448 44 D N -0.533 119.867 120.400 -0.001 0.000 2.178 44 D HA -0.082 4.509 4.640 -0.081 0.000 0.201 44 D C 1.980 178.312 176.300 0.053 0.000 0.980 44 D CA 1.361 55.399 54.000 0.063 0.000 0.842 44 D CB -0.267 40.614 40.800 0.135 0.000 0.948 44 D HN 0.258 nan 8.370 nan 0.000 0.472 45 V N 0.324 120.229 119.914 -0.014 0.000 2.591 45 V HA -0.157 3.915 4.120 -0.081 0.000 0.249 45 V C 2.464 178.569 176.094 0.018 0.000 1.053 45 V CA 1.144 63.444 62.300 -0.000 0.000 1.068 45 V CB -0.354 31.439 31.823 -0.050 0.000 0.689 45 V HN 0.122 nan 8.190 nan 0.000 0.462 46 Q N -0.009 119.797 119.800 0.009 0.000 2.119 46 Q HA -0.207 4.084 4.340 -0.081 0.000 0.201 46 Q C 2.285 178.302 176.000 0.029 0.000 0.972 46 Q CA 1.543 57.357 55.803 0.018 0.000 0.847 46 Q CB -0.005 28.739 28.738 0.010 0.000 0.903 46 Q HN 0.563 nan 8.270 nan 0.000 0.433 47 K N 0.175 120.595 120.400 0.033 0.000 2.009 47 K HA -0.164 4.108 4.320 -0.081 0.000 0.210 47 K C 1.990 178.618 176.600 0.047 0.000 1.049 47 K CA 1.580 57.891 56.287 0.040 0.000 0.929 47 K CB -0.150 32.379 32.500 0.049 0.000 0.714 47 K HN 0.233 nan 8.250 nan 0.000 0.440 48 I N 0.464 121.069 120.570 0.060 0.000 2.163 48 I HA -0.341 3.780 4.170 -0.081 0.000 0.243 48 I C 2.658 178.812 176.117 0.062 0.000 1.085 48 I CA 1.286 62.626 61.300 0.068 0.000 1.347 48 I CB -0.229 37.825 38.000 0.091 0.000 1.044 48 I HN 0.202 nan 8.210 nan 0.000 0.408 49 R N 0.590 121.125 120.500 0.058 0.000 2.105 49 R HA -0.264 4.027 4.340 -0.081 0.000 0.239 49 R C 2.306 178.637 176.300 0.052 0.000 1.135 49 R CA 1.902 58.037 56.100 0.058 0.000 0.967 49 R CB -0.150 30.181 30.300 0.051 0.000 0.861 49 R HN 0.371 nan 8.270 nan 0.000 0.442 50 Q N -0.404 119.422 119.800 0.043 0.000 2.137 50 Q HA -0.055 4.236 4.340 -0.081 0.000 0.198 50 Q C 1.027 177.048 176.000 0.036 0.000 0.960 50 Q CA 1.533 57.358 55.803 0.037 0.000 0.847 50 Q CB 0.311 29.068 28.738 0.031 0.000 0.915 50 Q HN 0.337 nan 8.270 nan 0.000 0.448 51 N N -0.110 118.611 118.700 0.035 0.000 2.388 51 N HA 0.137 4.829 4.740 -0.081 0.000 0.176 51 N C -0.545 174.982 175.510 0.029 0.000 1.062 51 N CA 0.668 53.735 53.050 0.028 0.000 0.895 51 N CB 0.211 38.712 38.487 0.023 0.000 1.018 51 N HN 0.180 nan 8.380 nan 0.000 0.456 52 A N 1.382 124.225 122.820 0.039 0.000 2.444 52 A HA 0.254 4.525 4.320 -0.081 0.000 0.273 52 A C 0.061 177.676 177.584 0.053 0.000 1.136 52 A CA 0.174 52.235 52.037 0.040 0.000 0.799 52 A CB -0.023 19.013 19.000 0.060 0.000 1.081 52 A HN 0.074 nan 8.150 nan 0.000 0.509 53 K N 2.310 122.735 120.400 0.041 0.000 2.378 53 K HA 0.516 4.787 4.320 -0.081 0.000 0.252 53 K C -0.957 175.678 176.600 0.059 0.000 0.931 53 K CA -0.784 55.534 56.287 0.052 0.000 0.794 53 K CB 2.398 34.919 32.500 0.035 0.000 1.181 53 K HN 0.414 nan 8.250 nan 0.000 0.425 54 V N 2.426 122.397 119.914 0.096 0.000 2.775 54 V HA 0.134 4.206 4.120 -0.081 0.000 0.299 54 V C -0.018 176.108 176.094 0.053 0.000 1.062 54 V CA -0.362 62.001 62.300 0.105 0.000 1.063 54 V CB 1.008 32.934 31.823 0.173 0.000 0.994 54 V HN 0.746 nan 8.190 nan 0.000 0.483 55 N N 2.992 121.698 118.700 0.010 0.000 2.581 55 N HA 0.242 4.934 4.740 -0.081 0.000 0.279 55 N C 0.169 175.679 175.510 0.000 0.000 1.124 55 N CA -0.352 52.704 53.050 0.011 0.000 0.833 55 N CB 1.873 40.357 38.487 -0.005 0.000 1.338 55 N HN 0.230 nan 8.380 nan 0.000 0.533 56 V N 2.860 122.823 119.914 0.082 0.000 2.343 56 V HA -0.142 3.929 4.120 -0.081 0.000 0.247 56 V C 2.089 178.252 176.094 0.115 0.000 1.051 56 V CA 1.592 63.999 62.300 0.179 0.000 1.036 56 V CB -0.274 31.671 31.823 0.203 0.000 0.654 56 V HN 0.656 nan 8.190 nan 0.000 0.451 57 E N -0.041 120.199 120.200 0.067 0.000 2.072 57 E HA -0.253 4.048 4.350 -0.081 0.000 0.191 57 E C 2.421 179.041 176.600 0.033 0.000 0.985 57 E CA 1.286 57.715 56.400 0.049 0.000 0.801 57 E CB -0.091 29.629 29.700 0.034 0.000 0.750 57 E HN 0.379 nan 8.360 nan 0.000 0.452 58 R N 1.061 121.568 120.500 0.013 0.000 2.066 58 R HA -0.072 4.219 4.340 -0.081 0.000 0.232 58 R C 2.087 178.383 176.300 -0.008 0.000 1.131 58 R CA 1.647 57.745 56.100 -0.003 0.000 0.955 58 R CB -0.648 29.640 30.300 -0.019 0.000 0.851 58 R HN 0.106 nan 8.270 nan 0.000 0.432 59 A N 0.396 123.193 122.820 -0.039 0.000 1.908 59 A HA -0.245 4.027 4.320 -0.081 0.000 0.218 59 A C 2.094 179.714 177.584 0.060 0.000 1.181 59 A CA 1.838 53.849 52.037 -0.044 0.000 0.627 59 A CB -0.602 18.236 19.000 -0.270 0.000 0.818 59 A HN 0.573 nan 8.150 nan 0.000 0.445 60 Q N -0.811 119.043 119.800 0.091 0.000 2.230 60 Q HA -0.141 4.151 4.340 -0.081 0.000 0.202 60 Q C 1.926 177.966 176.000 0.067 0.000 0.963 60 Q CA 1.278 57.144 55.803 0.104 0.000 0.866 60 Q CB -0.095 28.707 28.738 0.106 0.000 0.931 60 Q HN 0.780 nan 8.270 nan 0.000 0.452 61 E N 0.668 120.896 120.200 0.046 0.000 2.028 61 E HA -0.163 4.139 4.350 -0.081 0.000 0.191 61 E C 1.896 178.516 176.600 0.033 0.000 0.988 61 E CA 0.925 57.344 56.400 0.033 0.000 0.799 61 E CB -0.036 29.676 29.700 0.020 0.000 0.755 61 E HN 0.346 nan 8.360 nan 0.000 0.447 62 I N 1.134 121.723 120.570 0.032 0.000 2.361 62 I HA -0.241 3.880 4.170 -0.081 0.000 0.251 62 I C 2.489 178.639 176.117 0.055 0.000 1.133 62 I CA 1.023 62.342 61.300 0.032 0.000 1.413 62 I CB -0.200 37.812 38.000 0.020 0.000 1.073 62 I HN 0.149 nan 8.210 nan 0.000 0.424 63 E N 0.543 120.791 120.200 0.078 0.000 2.268 63 E HA -0.266 4.035 4.350 -0.081 0.000 0.195 63 E C 2.056 178.702 176.600 0.076 0.000 0.995 63 E CA 0.736 57.197 56.400 0.102 0.000 0.836 63 E CB 0.172 29.953 29.700 0.135 0.000 0.763 63 E HN 0.299 nan 8.360 nan 0.000 0.491 64 Q N 0.233 120.067 119.800 0.057 0.000 2.297 64 Q HA -0.108 4.184 4.340 -0.081 0.000 0.204 64 Q C 1.335 177.358 176.000 0.038 0.000 0.962 64 Q CA 1.030 56.859 55.803 0.043 0.000 0.879 64 Q CB 0.341 29.099 28.738 0.034 0.000 0.947 64 Q HN 0.245 nan 8.270 nan 0.000 0.462 65 E N -1.499 118.724 120.200 0.038 0.000 2.175 65 E HA -0.011 4.290 4.350 -0.081 0.000 0.195 65 E C 1.942 178.566 176.600 0.040 0.000 0.934 65 E CA 1.406 57.825 56.400 0.031 0.000 0.870 65 E CB -0.445 29.268 29.700 0.021 0.000 0.838 65 E HN 0.506 nan 8.360 nan 0.000 0.474 66 T N -0.451 114.133 114.554 0.050 0.000 2.881 66 T HA -0.123 4.178 4.350 -0.081 0.000 0.270 66 T C 1.181 175.940 174.700 0.098 0.000 1.068 66 T CA 0.713 62.852 62.100 0.064 0.000 1.131 66 T CB -0.029 68.882 68.868 0.072 0.000 0.871 66 T HN -0.022 nan 8.240 nan 0.000 0.479 67 R N 0.781 121.338 120.500 0.095 0.000 3.946 67 R HA -0.160 4.131 4.340 -0.081 0.000 0.329 67 R C -0.304 176.071 176.300 0.126 0.000 1.209 67 R CA 1.234 57.387 56.100 0.089 0.000 0.909 67 R CB -2.607 27.731 30.300 0.063 0.000 1.355 67 R HN 0.808 nan 8.270 nan 0.000 0.539 68 H N 0.232 119.337 119.070 0.058 0.000 2.877 68 H HA 0.129 4.637 4.556 -0.080 0.000 0.347 68 H C 0.532 175.931 175.328 0.117 0.000 1.042 68 H CA -0.164 55.925 56.048 0.069 0.000 1.276 68 H CB 1.391 31.180 29.762 0.044 0.000 1.681 68 H HN 0.007 nan 8.280 nan 0.000 0.521 69 D N 3.344 123.903 120.400 0.266 0.000 2.249 69 D HA -0.085 4.506 4.640 -0.081 0.000 0.205 69 D C 1.518 178.182 176.300 0.606 0.000 0.962 69 D CA 0.504 54.748 54.000 0.406 0.000 0.860 69 D CB 0.003 41.024 40.800 0.369 0.000 0.955 69 D HN 0.252 nan 8.370 nan 0.000 0.505 70 V N 0.736 120.983 119.914 0.556 0.000 2.407 70 V HA -0.151 3.921 4.120 -0.081 0.000 0.245 70 V C 2.850 179.075 176.094 0.217 0.000 1.041 70 V CA 0.886 63.385 62.300 0.332 0.000 1.040 70 V CB -0.372 31.492 31.823 0.068 0.000 0.671 70 V HN 0.080 nan 8.190 nan 0.000 0.455 71 V N 0.751 120.711 119.914 0.077 0.000 2.287 71 V HA -0.296 3.775 4.120 -0.081 0.000 0.248 71 V C 2.821 178.932 176.094 0.028 0.000 1.053 71 V CA 2.201 64.447 62.300 -0.090 0.000 1.027 71 V CB -1.258 30.447 31.823 -0.197 0.000 0.646 71 V HN 0.547 nan 8.190 nan 0.000 0.447 72 A N -0.078 122.828 122.820 0.144 0.000 1.873 72 A HA -0.306 3.965 4.320 -0.081 0.000 0.218 72 A C 2.130 179.784 177.584 0.115 0.000 1.193 72 A CA 2.436 54.551 52.037 0.130 0.000 0.629 72 A CB -0.847 18.266 19.000 0.188 0.000 0.826 72 A HN 0.566 nan 8.150 nan 0.000 0.447 73 F N 1.185 121.192 119.950 0.096 0.000 2.046 73 F HA -0.172 4.307 4.527 -0.080 0.000 0.297 73 F C 2.448 178.256 175.800 0.013 0.000 1.123 73 F CA 2.490 60.510 58.000 0.034 0.000 1.199 73 F CB -1.102 38.126 39.000 0.379 0.000 0.972 73 F HN 0.203 nan 8.300 nan 0.000 0.474 74 T N 1.609 116.005 114.554 -0.263 0.000 2.685 74 T HA -0.224 4.078 4.350 -0.081 0.000 0.268 74 T C 2.076 176.608 174.700 -0.281 0.000 1.034 74 T CA 1.769 63.644 62.100 -0.375 0.000 1.149 74 T CB -0.202 68.509 68.868 -0.261 0.000 0.860 74 T HN 0.193 nan 8.240 nan 0.000 0.449 75 R N 0.870 121.265 120.500 -0.175 0.000 2.075 75 R HA 0.001 4.293 4.340 -0.081 0.000 0.232 75 R C 2.517 178.731 176.300 -0.143 0.000 1.126 75 R CA 0.888 56.910 56.100 -0.131 0.000 0.963 75 R CB -0.855 29.399 30.300 -0.078 0.000 0.858 75 R HN 0.459 nan 8.270 nan 0.000 0.435 76 Q N 1.208 120.913 119.800 -0.158 0.000 1.975 76 Q HA -0.119 4.172 4.340 -0.081 0.000 0.205 76 Q C 2.124 178.021 176.000 -0.171 0.000 0.990 76 Q CA 1.918 57.635 55.803 -0.145 0.000 0.845 76 Q CB -0.462 28.192 28.738 -0.141 0.000 0.913 76 Q HN 0.104 nan 8.270 nan 0.000 0.420 77 V N 1.186 120.929 119.914 -0.286 0.000 2.317 77 V HA -0.304 3.767 4.120 -0.081 0.000 0.251 77 V C 2.567 178.568 176.094 -0.155 0.000 1.065 77 V CA 2.157 64.315 62.300 -0.237 0.000 1.049 77 V CB -0.760 30.828 31.823 -0.391 0.000 0.651 77 V HN 0.348 nan 8.190 nan 0.000 0.450 78 S N -0.812 114.786 115.700 -0.170 0.000 2.419 78 S HA -0.217 4.204 4.470 -0.081 0.000 0.235 78 S C 1.783 176.334 174.600 -0.080 0.000 1.019 78 S CA 1.412 59.545 58.200 -0.112 0.000 0.982 78 S CB -0.310 62.820 63.200 -0.116 0.000 0.789 78 S HN 0.728 nan 8.310 nan 0.000 0.490 79 E N 0.465 120.618 120.200 -0.079 0.000 2.347 79 E HA -0.070 4.231 4.350 -0.081 0.000 0.196 79 E C 1.913 178.488 176.600 -0.042 0.000 1.008 79 E CA 1.309 57.675 56.400 -0.055 0.000 0.852 79 E CB -0.126 29.543 29.700 -0.051 0.000 0.783 79 E HN 0.675 nan 8.360 nan 0.000 0.505 80 T N -1.701 112.828 114.554 -0.043 0.000 3.081 80 T HA 0.178 4.480 4.350 -0.081 0.000 0.250 80 T C 0.744 175.434 174.700 -0.017 0.000 1.100 80 T CA -0.079 62.006 62.100 -0.025 0.000 1.038 80 T CB 0.046 68.903 68.868 -0.018 0.000 0.962 80 T HN -0.110 nan 8.240 nan 0.000 0.516 81 L N 0.249 121.457 121.223 -0.024 0.000 2.332 81 L HA 0.763 5.054 4.340 -0.081 0.000 0.269 81 L C 1.377 178.236 176.870 -0.018 0.000 1.016 81 L CA -1.236 53.596 54.840 -0.013 0.000 0.809 81 L CB 1.270 43.322 42.059 -0.011 0.000 1.280 81 L HN 0.199 nan 8.230 nan 0.000 0.447 82 G N -0.841 107.954 108.800 -0.009 0.000 3.286 82 G HA2 0.031 3.942 3.960 -0.081 0.000 0.173 82 G HA3 0.031 3.942 3.960 -0.081 0.000 0.173 82 G C 0.675 175.559 174.900 -0.026 0.000 1.704 82 G CA 0.050 45.141 45.100 -0.015 0.000 1.041 82 G HN 0.755 nan 8.290 nan 0.000 0.561 83 E N 0.637 120.823 120.200 -0.023 0.000 2.153 83 E HA -0.165 4.136 4.350 -0.081 0.000 0.194 83 E C 2.178 178.742 176.600 -0.061 0.000 0.988 83 E CA 1.415 57.788 56.400 -0.046 0.000 0.811 83 E CB -0.098 29.585 29.700 -0.027 0.000 0.746 83 E HN 0.573 nan 8.360 nan 0.000 0.466 84 E N 1.074 121.278 120.200 0.008 0.000 2.463 84 E HA -0.219 4.082 4.350 -0.081 0.000 0.201 84 E C 1.651 178.265 176.600 0.024 0.000 1.045 84 E CA 0.362 56.810 56.400 0.081 0.000 0.872 84 E CB -0.370 29.416 29.700 0.143 0.000 0.797 84 E HN 0.278 nan 8.360 nan 0.000 0.538 85 R N 1.539 122.014 120.500 -0.041 0.000 2.159 85 R HA -0.239 4.052 4.340 -0.081 0.000 0.252 85 R C 2.551 178.775 176.300 -0.126 0.000 1.144 85 R CA 2.922 58.978 56.100 -0.073 0.000 0.961 85 R CB -0.611 29.633 30.300 -0.093 0.000 0.877 85 R HN 0.431 nan 8.270 nan 0.000 0.444 86 K N -0.617 119.615 120.400 -0.280 0.000 2.173 86 K HA -0.201 4.070 4.320 -0.081 0.000 0.207 86 K C 1.539 177.883 176.600 -0.428 0.000 1.046 86 K CA 2.019 58.025 56.287 -0.469 0.000 0.929 86 K CB -0.425 31.609 32.500 -0.775 0.000 0.720 86 K HN 0.403 nan 8.250 nan 0.000 0.453 87 W N 1.841 123.137 121.300 -0.007 0.000 3.139 87 W HA 0.184 4.795 4.660 -0.082 0.000 0.260 87 W C 0.024 176.586 176.519 0.071 0.000 1.312 87 W CA -0.907 56.437 57.345 -0.002 0.000 1.606 87 W CB 0.346 29.762 29.460 -0.073 0.000 1.118 87 W HN -0.255 nan 8.180 nan 0.000 0.675 88 V N 2.285 122.328 119.914 0.216 0.000 2.458 88 V HA -0.147 3.925 4.120 -0.081 0.000 0.287 88 V C 0.540 176.794 176.094 0.266 0.000 1.009 88 V CA 1.078 63.492 62.300 0.190 0.000 1.091 88 V CB -0.574 31.286 31.823 0.062 0.000 0.960 88 V HN 0.423 nan 8.190 nan 0.000 0.476 89 H N 3.008 122.176 119.070 0.164 0.000 2.999 89 H HA -0.224 4.283 4.556 -0.082 0.000 0.262 89 H C -0.163 175.247 175.328 0.135 0.000 1.240 89 H CA 0.599 56.731 56.048 0.140 0.000 1.115 89 H CB -1.830 27.973 29.762 0.068 0.000 1.274 89 H HN 0.759 nan 8.280 nan 0.000 0.358 90 Y N 0.872 121.202 120.300 0.050 0.000 2.677 90 Y HA 0.322 4.823 4.550 -0.081 0.000 0.335 90 Y C 1.514 177.246 175.900 -0.280 0.000 1.162 90 Y CA 1.250 59.283 58.100 -0.111 0.000 1.483 90 Y CB 0.098 38.478 38.460 -0.133 0.000 1.209 90 Y HN 0.514 nan 8.280 nan 0.000 0.528 91 G N 5.898 114.212 108.800 -0.810 0.000 2.249 91 G HA2 -0.272 3.640 3.960 -0.081 0.000 0.273 91 G HA3 -0.272 3.640 3.960 -0.081 0.000 0.273 91 G C -0.528 174.273 174.900 -0.165 0.000 1.036 91 G CA 0.491 45.207 45.100 -0.640 0.000 0.824 91 G HN 0.668 nan 8.290 nan 0.000 0.504 92 L N -0.261 120.823 121.223 -0.231 0.000 2.319 92 L HA 0.823 5.114 4.340 -0.081 0.000 0.267 92 L C 0.775 177.478 176.870 -0.279 0.000 1.011 92 L CA -0.531 54.148 54.840 -0.269 0.000 0.818 92 L CB 2.278 44.040 42.059 -0.495 0.000 1.316 92 L HN 0.323 nan 8.230 nan 0.000 0.432 93 T N -3.110 111.369 114.554 -0.125 0.000 2.885 93 T HA 0.288 4.589 4.350 -0.081 0.000 0.285 93 T C 0.871 175.636 174.700 0.108 0.000 1.019 93 T CA -0.590 61.528 62.100 0.031 0.000 1.010 93 T CB 1.789 70.668 68.868 0.018 0.000 1.022 93 T HN 0.517 nan 8.240 nan 0.000 0.466 94 S N 2.126 117.950 115.700 0.206 0.000 2.407 94 S HA -0.214 4.207 4.470 -0.081 0.000 0.244 94 S C 2.009 176.630 174.600 0.035 0.000 1.077 94 S CA 2.441 60.735 58.200 0.157 0.000 1.159 94 S CB -1.126 62.180 63.200 0.178 0.000 1.045 94 S HN 0.942 nan 8.310 nan 0.000 0.438 95 T N 1.715 116.287 114.554 0.030 0.000 3.113 95 T HA -0.002 4.300 4.350 -0.081 0.000 0.263 95 T C 1.040 175.736 174.700 -0.006 0.000 1.143 95 T CA 0.716 62.818 62.100 0.003 0.000 1.090 95 T CB -0.274 68.614 68.868 0.034 0.000 0.922 95 T HN 0.324 nan 8.240 nan 0.000 0.521 96 D N 1.079 121.475 120.400 -0.008 0.000 2.178 96 D HA -0.041 4.550 4.640 -0.081 0.000 0.202 96 D C 2.111 178.405 176.300 -0.010 0.000 0.974 96 D CA 0.743 54.736 54.000 -0.012 0.000 0.841 96 D CB 0.028 40.815 40.800 -0.022 0.000 0.953 96 D HN 0.294 nan 8.370 nan 0.000 0.478 97 V N 0.499 120.390 119.914 -0.038 0.000 2.326 97 V HA -0.130 3.942 4.120 -0.081 0.000 0.238 97 V C 2.701 178.680 176.094 -0.192 0.000 1.038 97 V CA 0.546 62.791 62.300 -0.092 0.000 1.032 97 V CB -0.554 31.200 31.823 -0.114 0.000 0.675 97 V HN -0.024 nan 8.190 nan 0.000 0.467 98 V N 0.719 120.426 119.914 -0.345 0.000 2.277 98 V HA -0.356 3.715 4.120 -0.081 0.000 0.253 98 V C 2.321 178.447 176.094 0.054 0.000 1.067 98 V CA 2.673 64.824 62.300 -0.249 0.000 1.047 98 V CB -0.582 31.142 31.823 -0.166 0.000 0.649 98 V HN 0.590 nan 8.190 nan 0.000 0.447 99 D N -1.320 119.111 120.400 0.051 0.000 2.240 99 D HA -0.057 4.534 4.640 -0.081 0.000 0.206 99 D C 2.262 178.635 176.300 0.121 0.000 0.963 99 D CA 1.167 55.235 54.000 0.114 0.000 0.863 99 D CB 0.107 40.964 40.800 0.095 0.000 0.973 99 D HN 0.388 nan 8.370 nan 0.000 0.501 100 T N -0.254 114.354 114.554 0.089 0.000 2.857 100 T HA -0.004 4.298 4.350 -0.081 0.000 0.266 100 T C 1.828 176.619 174.700 0.151 0.000 1.048 100 T CA 1.187 63.345 62.100 0.097 0.000 1.139 100 T CB -0.056 68.850 68.868 0.063 0.000 0.874 100 T HN 0.164 nan 8.240 nan 0.000 0.455 101 A N 1.116 124.043 122.820 0.178 0.000 1.929 101 A HA 0.081 4.353 4.320 -0.081 0.000 0.216 101 A C 2.164 179.934 177.584 0.310 0.000 1.176 101 A CA 0.894 53.101 52.037 0.284 0.000 0.628 101 A CB -0.607 18.637 19.000 0.406 0.000 0.816 101 A HN 0.396 nan 8.150 nan 0.000 0.444 102 L N 0.047 121.431 121.223 0.269 0.000 2.027 102 L HA -0.065 4.226 4.340 -0.081 0.000 0.206 102 L C 2.415 179.398 176.870 0.189 0.000 1.074 102 L CA 2.582 57.573 54.840 0.252 0.000 0.745 102 L CB -0.925 41.294 42.059 0.267 0.000 0.898 102 L HN 0.269 nan 8.230 nan 0.000 0.433 103 S N -0.605 115.193 115.700 0.163 0.000 2.400 103 S HA -0.216 4.206 4.470 -0.081 0.000 0.232 103 S C 1.780 176.434 174.600 0.089 0.000 1.025 103 S CA 1.619 59.870 58.200 0.084 0.000 0.993 103 S CB -0.687 62.552 63.200 0.064 0.000 0.808 103 S HN 0.570 nan 8.310 nan 0.000 0.478 104 F N 2.183 122.135 119.950 0.004 0.000 2.113 104 F HA -0.061 4.417 4.527 -0.081 0.000 0.297 104 F C 2.134 177.896 175.800 -0.062 0.000 1.103 104 F CA 0.899 58.889 58.000 -0.016 0.000 1.248 104 F CB -0.605 38.403 39.000 0.013 0.000 0.999 104 F HN -0.034 nan 8.300 nan 0.000 0.475 105 V N 0.767 120.583 119.914 -0.164 0.000 2.515 105 V HA -0.289 3.783 4.120 -0.081 0.000 0.250 105 V C 2.435 178.271 176.094 -0.430 0.000 1.058 105 V CA 1.915 63.961 62.300 -0.424 0.000 1.064 105 V CB -0.565 31.025 31.823 -0.388 0.000 0.675 105 V HN 0.372 nan 8.190 nan 0.000 0.461 106 I N -0.170 120.292 120.570 -0.180 0.000 2.252 106 I HA -0.255 3.866 4.170 -0.081 0.000 0.245 106 I C 2.557 178.600 176.117 -0.124 0.000 1.102 106 I CA 1.661 62.924 61.300 -0.061 0.000 1.385 106 I CB -0.430 37.529 38.000 -0.067 0.000 1.064 106 I HN 0.268 nan 8.210 nan 0.000 0.414 107 K N 0.965 121.250 120.400 -0.191 0.000 2.074 107 K HA -0.263 4.008 4.320 -0.081 0.000 0.209 107 K C 2.098 178.573 176.600 -0.208 0.000 1.048 107 K CA 1.698 57.876 56.287 -0.180 0.000 0.926 107 K CB -0.035 32.358 32.500 -0.178 0.000 0.713 107 K HN 0.408 nan 8.250 nan 0.000 0.444 108 Q N -0.341 119.239 119.800 -0.366 0.000 2.046 108 Q HA -0.117 4.174 4.340 -0.081 0.000 0.200 108 Q C 2.206 178.098 176.000 -0.179 0.000 0.975 108 Q CA 1.376 56.980 55.803 -0.332 0.000 0.836 108 Q CB -0.155 28.292 28.738 -0.484 0.000 0.896 108 Q HN 0.426 nan 8.270 nan 0.000 0.428 109 A N 1.831 124.557 122.820 -0.158 0.000 1.908 109 A HA -0.221 4.051 4.320 -0.081 0.000 0.218 109 A C 1.760 179.432 177.584 0.146 0.000 1.181 109 A CA 1.652 53.703 52.037 0.023 0.000 0.627 109 A CB -0.557 18.564 19.000 0.203 0.000 0.818 109 A HN 0.303 nan 8.150 nan 0.000 0.445 110 N N 0.650 119.464 118.700 0.190 0.000 2.289 110 N HA -0.117 4.574 4.740 -0.081 0.000 0.184 110 N C 0.941 176.607 175.510 0.261 0.000 1.016 110 N CA 1.343 54.611 53.050 0.364 0.000 0.872 110 N CB -0.424 38.217 38.487 0.255 0.000 0.973 110 N HN 0.465 nan 8.380 nan 0.000 0.433 111 D N 0.773 121.234 120.400 0.103 0.000 2.144 111 D HA -0.041 4.550 4.640 -0.081 0.000 0.199 111 D C 2.084 178.420 176.300 0.059 0.000 0.984 111 D CA 0.506 54.545 54.000 0.065 0.000 0.834 111 D CB -0.055 40.745 40.800 -0.000 0.000 0.955 111 D HN 0.306 nan 8.370 nan 0.000 0.465 112 I N 0.729 121.327 120.570 0.047 0.000 2.133 112 I HA -0.210 3.911 4.170 -0.081 0.000 0.238 112 I C 2.442 178.569 176.117 0.017 0.000 1.074 112 I CA 0.766 62.085 61.300 0.031 0.000 1.342 112 I CB -0.221 37.798 38.000 0.032 0.000 1.053 112 I HN -0.086 nan 8.210 nan 0.000 0.404 113 I N 0.668 121.248 120.570 0.017 0.000 2.264 113 I HA -0.316 3.805 4.170 -0.081 0.000 0.248 113 I C 2.568 178.547 176.117 -0.230 0.000 1.111 113 I CA 1.524 62.749 61.300 -0.125 0.000 1.382 113 I CB -0.450 37.421 38.000 -0.215 0.000 1.060 113 I HN 0.332 nan 8.210 nan 0.000 0.418 114 E N 1.494 121.639 120.200 -0.092 0.000 2.077 114 E HA -0.238 4.064 4.350 -0.081 0.000 0.193 114 E C 2.171 178.763 176.600 -0.013 0.000 0.989 114 E CA 1.303 57.687 56.400 -0.026 0.000 0.800 114 E CB 0.116 29.933 29.700 0.194 0.000 0.746 114 E HN 0.363 nan 8.360 nan 0.000 0.452 115 K N 0.296 120.702 120.400 0.010 0.000 2.057 115 K HA -0.152 4.119 4.320 -0.081 0.000 0.207 115 K C 1.844 178.452 176.600 0.013 0.000 1.049 115 K CA 1.469 57.767 56.287 0.018 0.000 0.931 115 K CB -0.065 32.449 32.500 0.023 0.000 0.714 115 K HN 0.193 nan 8.250 nan 0.000 0.440 116 D N 1.090 121.484 120.400 -0.009 0.000 2.149 116 D HA -0.167 4.424 4.640 -0.081 0.000 0.198 116 D C 1.951 178.272 176.300 0.034 0.000 0.990 116 D CA 1.045 55.043 54.000 -0.003 0.000 0.839 116 D CB -0.142 40.632 40.800 -0.043 0.000 0.948 116 D HN 0.162 nan 8.370 nan 0.000 0.460 117 L N 0.472 121.688 121.223 -0.013 0.000 2.044 117 L HA -0.120 4.171 4.340 -0.081 0.000 0.205 117 L C 2.394 179.302 176.870 0.065 0.000 1.075 117 L CA 1.032 55.888 54.840 0.027 0.000 0.747 117 L CB -0.252 41.747 42.059 -0.099 0.000 0.903 117 L HN -0.062 nan 8.230 nan 0.000 0.435 118 E N -0.311 119.909 120.200 0.034 0.000 2.153 118 E HA -0.196 4.105 4.350 -0.081 0.000 0.194 118 E C 2.352 178.994 176.600 0.071 0.000 0.988 118 E CA 0.900 57.323 56.400 0.038 0.000 0.811 118 E CB 0.121 29.841 29.700 0.034 0.000 0.746 118 E HN 0.313 nan 8.360 nan 0.000 0.466 119 R N -0.346 120.210 120.500 0.094 0.000 2.066 119 R HA -0.113 4.179 4.340 -0.081 0.000 0.232 119 R C 2.251 178.669 176.300 0.195 0.000 1.131 119 R CA 1.077 57.247 56.100 0.117 0.000 0.955 119 R CB -0.414 29.944 30.300 0.097 0.000 0.851 119 R HN 0.187 nan 8.270 nan 0.000 0.432 120 F N 1.881 121.851 119.950 0.033 0.000 2.161 120 F HA -0.135 4.343 4.527 -0.082 0.000 0.300 120 F C 1.953 177.797 175.800 0.074 0.000 1.089 120 F CA 1.041 59.077 58.000 0.060 0.000 1.282 120 F CB -0.397 38.644 39.000 0.069 0.000 1.010 120 F HN -0.090 nan 8.300 nan 0.000 0.485 121 I N -0.047 120.525 120.570 0.003 0.000 2.361 121 I HA -0.294 3.827 4.170 -0.081 0.000 0.251 121 I C 1.932 178.100 176.117 0.085 0.000 1.133 121 I CA 1.421 62.659 61.300 -0.104 0.000 1.413 121 I CB -0.446 37.465 38.000 -0.148 0.000 1.073 121 I HN 0.028 nan 8.210 nan 0.000 0.424 122 D N 0.221 120.682 120.400 0.101 0.000 2.103 122 D HA -0.107 4.485 4.640 -0.081 0.000 0.199 122 D C 2.398 178.755 176.300 0.095 0.000 0.978 122 D CA 0.984 55.050 54.000 0.110 0.000 0.829 122 D CB -0.459 40.394 40.800 0.088 0.000 0.981 122 D HN 0.082 nan 8.370 nan 0.000 0.464 123 V N 1.254 121.236 119.914 0.113 0.000 2.324 123 V HA -0.251 3.821 4.120 -0.081 0.000 0.250 123 V C 2.565 178.705 176.094 0.078 0.000 1.060 123 V CA 1.361 63.734 62.300 0.120 0.000 1.042 123 V CB -0.488 31.466 31.823 0.218 0.000 0.650 123 V HN 0.212 nan 8.190 nan 0.000 0.450 124 L N -0.380 120.859 121.223 0.027 0.000 2.109 124 L HA -0.076 4.215 4.340 -0.081 0.000 0.207 124 L C 2.682 179.543 176.870 -0.015 0.000 1.086 124 L CA 1.273 56.098 54.840 -0.024 0.000 0.760 124 L CB -0.743 41.243 42.059 -0.122 0.000 0.910 124 L HN 0.349 nan 8.230 nan 0.000 0.437 125 A N -0.175 122.665 122.820 0.033 0.000 1.902 125 A HA -0.219 4.052 4.320 -0.081 0.000 0.217 125 A C 2.207 179.741 177.584 -0.084 0.000 1.181 125 A CA 1.642 53.581 52.037 -0.165 0.000 0.623 125 A CB -0.349 18.601 19.000 -0.084 0.000 0.818 125 A HN 0.413 nan 8.150 nan 0.000 0.443 126 E N -0.942 119.255 120.200 -0.005 0.000 2.112 126 E HA -0.136 4.166 4.350 -0.081 0.000 0.190 126 E C 2.041 178.676 176.600 0.058 0.000 0.979 126 E CA 1.044 57.456 56.400 0.021 0.000 0.814 126 E CB -0.002 29.719 29.700 0.035 0.000 0.762 126 E HN 0.475 nan 8.360 nan 0.000 0.460 127 K N 0.815 121.258 120.400 0.071 0.000 2.057 127 K HA -0.104 4.168 4.320 -0.081 0.000 0.207 127 K C 1.811 178.509 176.600 0.165 0.000 1.049 127 K CA 1.233 57.610 56.287 0.150 0.000 0.931 127 K CB -0.232 32.309 32.500 0.068 0.000 0.714 127 K HN 0.097 nan 8.250 nan 0.000 0.440 128 A N 1.004 123.840 122.820 0.026 0.000 1.865 128 A HA -0.241 4.031 4.320 -0.081 0.000 0.217 128 A C 1.932 179.680 177.584 0.273 0.000 1.191 128 A CA 2.109 54.190 52.037 0.074 0.000 0.623 128 A CB -0.515 18.378 19.000 -0.178 0.000 0.826 128 A HN 0.325 nan 8.150 nan 0.000 0.444 129 K N -0.461 120.040 120.400 0.169 0.000 2.097 129 K HA -0.090 4.181 4.320 -0.081 0.000 0.206 129 K C 1.428 178.004 176.600 -0.040 0.000 1.049 129 K CA 1.295 57.615 56.287 0.054 0.000 0.933 129 K CB -0.191 32.318 32.500 0.015 0.000 0.717 129 K HN 0.347 nan 8.250 nan 0.000 0.442 130 N N -0.216 118.485 118.700 0.001 0.000 2.512 130 N HA -0.075 4.616 4.740 -0.081 0.000 0.183 130 N C 0.068 175.340 175.510 -0.396 0.000 1.073 130 N CA 0.971 53.930 53.050 -0.151 0.000 0.911 130 N CB 0.264 38.684 38.487 -0.110 0.000 0.964 130 N HN 0.259 nan 8.380 nan 0.000 0.447 131 Y N -0.643 119.666 120.300 0.015 0.000 2.721 131 Y HA 0.286 4.788 4.550 -0.080 0.000 0.251 131 Y C 1.447 177.322 175.900 -0.042 0.000 1.136 131 Y CA -0.663 57.463 58.100 0.044 0.000 1.142 131 Y CB 0.319 38.893 38.460 0.190 0.000 1.212 131 Y HN -0.186 nan 8.280 nan 0.000 0.565 132 K N 0.176 120.479 120.400 -0.162 0.000 2.107 132 K HA -0.220 4.051 4.320 -0.081 0.000 0.211 132 K C 0.039 176.264 176.600 -0.626 0.000 1.049 132 K CA 2.128 58.012 56.287 -0.671 0.000 0.927 132 K CB -0.095 31.655 32.500 -1.250 0.000 0.714 132 K HN 0.432 nan 8.250 nan 0.000 0.452 133 Y N -0.289 119.946 120.300 -0.107 0.000 2.681 133 Y HA 0.202 4.704 4.550 -0.080 0.000 0.267 133 Y C -0.238 175.675 175.900 0.021 0.000 1.166 133 Y CA -0.340 57.727 58.100 -0.055 0.000 1.209 133 Y CB 0.782 39.193 38.460 -0.082 0.000 1.161 133 Y HN -0.214 nan 8.280 nan 0.000 0.534 134 T N 3.235 117.900 114.554 0.185 0.000 2.987 134 T HA 0.231 4.533 4.350 -0.081 0.000 0.288 134 T C 0.355 175.156 174.700 0.168 0.000 0.981 134 T CA -0.220 62.003 62.100 0.204 0.000 1.031 134 T CB -0.468 68.600 68.868 0.334 0.000 0.976 134 T HN 0.178 nan 8.240 nan 0.000 0.612 135 L N 5.562 126.867 121.223 0.136 0.000 2.559 135 L HA 0.279 4.570 4.340 -0.081 0.000 0.274 135 L C 0.635 177.554 176.870 0.082 0.000 1.205 135 L CA 0.335 55.240 54.840 0.108 0.000 0.907 135 L CB 0.019 42.146 42.059 0.113 0.000 1.153 135 L HN 0.619 nan 8.230 nan 0.000 0.490 136 M N 1.953 121.585 119.600 0.052 0.000 2.779 136 M HA 0.553 4.985 4.480 -0.081 0.000 0.277 136 M C -1.234 175.032 176.300 -0.057 0.000 1.284 136 M CA -1.037 54.269 55.300 0.011 0.000 0.801 136 M CB 2.151 34.778 32.600 0.045 0.000 1.712 136 M HN 0.165 nan 8.290 nan 0.000 0.453 137 M N 2.204 121.726 119.600 -0.131 0.000 2.185 137 M HA 0.360 4.791 4.480 -0.081 0.000 0.357 137 M C 0.362 176.565 176.300 -0.162 0.000 1.260 137 M CA 0.026 55.184 55.300 -0.236 0.000 1.124 137 M CB 0.700 32.986 32.600 -0.523 0.000 1.600 137 M HN 0.939 nan 8.290 nan 0.000 0.467 138 G N 4.305 113.017 108.800 -0.147 0.000 2.483 138 G HA2 0.444 4.355 3.960 -0.081 0.000 0.248 138 G HA3 0.444 4.355 3.960 -0.081 0.000 0.248 138 G C -0.386 174.463 174.900 -0.085 0.000 1.248 138 G CA -0.555 44.488 45.100 -0.095 0.000 0.838 138 G HN 0.701 nan 8.290 nan 0.000 0.566 139 R N 0.289 120.766 120.500 -0.038 0.000 2.532 139 R HA 0.516 4.808 4.340 -0.081 0.000 0.297 139 R C -0.790 175.500 176.300 -0.016 0.000 0.984 139 R CA -0.680 55.420 56.100 0.001 0.000 0.884 139 R CB 2.191 32.514 30.300 0.039 0.000 1.182 139 R HN 0.679 nan 8.270 nan 0.000 0.442 140 T N -0.678 113.867 114.554 -0.016 0.000 2.841 140 T HA 0.277 4.578 4.350 -0.081 0.000 0.285 140 T C 0.190 174.849 174.700 -0.068 0.000 0.991 140 T CA -0.782 61.237 62.100 -0.135 0.000 0.966 140 T CB 0.797 69.585 68.868 -0.135 0.000 0.962 140 T HN 0.846 nan 8.240 nan 0.000 0.438 141 H N 1.717 120.803 119.070 0.027 0.000 2.936 141 H HA -0.242 4.265 4.556 -0.082 0.000 0.276 141 H C 1.503 176.853 175.328 0.037 0.000 1.216 141 H CA 1.151 57.214 56.048 0.026 0.000 1.132 141 H CB -1.785 27.987 29.762 0.017 0.000 1.303 141 H HN 1.781 nan 8.280 nan 0.000 0.370 142 G N -1.090 107.772 108.800 0.103 0.000 2.162 142 G HA2 -0.294 3.617 3.960 -0.081 0.000 0.260 142 G HA3 -0.294 3.617 3.960 -0.081 0.000 0.260 142 G C 0.267 175.244 174.900 0.128 0.000 0.976 142 G CA 0.390 45.553 45.100 0.105 0.000 0.655 142 G HN 0.498 nan 8.290 nan 0.000 0.533 143 V N 0.897 120.893 119.914 0.137 0.000 2.667 143 V HA 0.423 4.495 4.120 -0.081 0.000 0.308 143 V C 0.717 176.918 176.094 0.179 0.000 1.048 143 V CA -1.089 61.290 62.300 0.131 0.000 0.928 143 V CB 1.555 33.433 31.823 0.091 0.000 1.004 143 V HN 0.383 nan 8.190 nan 0.000 0.444 144 H N 1.999 121.056 119.070 -0.023 0.000 2.964 144 H HA 0.285 4.792 4.556 -0.082 0.000 0.328 144 H C 0.583 175.852 175.328 -0.098 0.000 1.030 144 H CA 0.225 56.234 56.048 -0.065 0.000 1.445 144 H CB 1.252 30.963 29.762 -0.085 0.000 1.449 144 H HN 0.837 nan 8.280 nan 0.000 0.581 145 A N 3.813 126.626 122.820 -0.013 0.000 2.084 145 A HA 0.207 4.478 4.320 -0.081 0.000 0.211 145 A C 0.118 177.617 177.584 -0.142 0.000 2.280 145 A CA 0.081 52.079 52.037 -0.065 0.000 1.128 145 A CB 0.591 19.565 19.000 -0.042 0.000 1.248 145 A HN 0.704 nan 8.150 nan 0.000 0.624 146 E N -0.587 119.508 120.200 -0.175 0.000 2.416 146 E HA 0.474 4.775 4.350 -0.081 0.000 0.273 146 E C -2.875 173.518 176.600 -0.345 0.000 0.935 146 E CA -2.289 53.924 56.400 -0.312 0.000 0.784 146 E CB 2.305 31.852 29.700 -0.255 0.000 1.301 146 E HN 0.155 nan 8.360 nan 0.000 0.454 147 P HA 0.090 nan 4.420 nan 0.000 0.272 147 P C -0.614 176.576 177.300 -0.184 0.000 1.230 147 P CA -0.082 62.838 63.100 -0.301 0.000 0.788 147 P CB 0.872 32.430 31.700 -0.236 0.000 0.949 148 T N -1.115 113.394 114.554 -0.075 0.000 2.647 148 T HA 0.654 4.955 4.350 -0.081 0.000 0.295 148 T C -1.269 173.445 174.700 0.025 0.000 1.126 148 T CA -0.415 61.675 62.100 -0.016 0.000 1.040 148 T CB 0.823 69.671 68.868 -0.033 0.000 1.472 148 T HN 0.512 nan 8.240 nan 0.000 0.500 149 T N -0.403 114.172 114.554 0.036 0.000 2.887 149 T HA 0.538 4.840 4.350 -0.081 0.000 0.288 149 T C 0.604 175.341 174.700 0.060 0.000 1.021 149 T CA -0.633 61.513 62.100 0.075 0.000 1.000 149 T CB 1.212 70.126 68.868 0.076 0.000 1.034 149 T HN 0.444 nan 8.240 nan 0.000 0.467 150 F N 2.466 122.393 119.950 -0.039 0.000 2.202 150 F HA 0.122 4.601 4.527 -0.081 0.000 0.301 150 F C 2.256 177.984 175.800 -0.120 0.000 1.082 150 F CA 2.125 60.047 58.000 -0.129 0.000 1.313 150 F CB -0.714 38.174 39.000 -0.187 0.000 1.024 150 F HN 0.824 nan 8.300 nan 0.000 0.495 151 G N -0.341 108.510 108.800 0.085 0.000 2.418 151 G HA2 -0.225 3.686 3.960 -0.081 0.000 0.217 151 G HA3 -0.225 3.686 3.960 -0.081 0.000 0.217 151 G C 1.794 176.724 174.900 0.050 0.000 1.158 151 G CA 1.163 46.343 45.100 0.134 0.000 0.771 151 G HN 0.310 nan 8.290 nan 0.000 0.545 152 V N 0.869 120.815 119.914 0.054 0.000 2.343 152 V HA -0.162 3.910 4.120 -0.081 0.000 0.247 152 V C 2.668 178.596 176.094 -0.277 0.000 1.051 152 V CA 2.270 64.537 62.300 -0.055 0.000 1.036 152 V CB -0.386 31.441 31.823 0.007 0.000 0.654 152 V HN 0.476 nan 8.190 nan 0.000 0.451 153 K N -0.657 119.506 120.400 -0.396 0.000 2.097 153 K HA -0.180 4.092 4.320 -0.081 0.000 0.206 153 K C 2.140 178.147 176.600 -0.989 0.000 1.049 153 K CA 1.425 57.344 56.287 -0.613 0.000 0.933 153 K CB -0.084 31.987 32.500 -0.714 0.000 0.717 153 K HN 0.233 nan 8.250 nan 0.000 0.442 154 M N 0.207 119.217 119.600 -0.984 0.000 2.254 154 M HA -0.000 4.431 4.480 -0.081 0.000 0.265 154 M C 2.273 178.264 176.300 -0.515 0.000 1.066 154 M CA 1.214 55.973 55.300 -0.902 0.000 1.123 154 M CB -0.865 31.334 32.600 -0.669 0.000 1.388 154 M HN 0.258 nan 8.290 nan 0.000 0.425 155 A N 0.150 122.673 122.820 -0.495 0.000 1.930 155 A HA -0.131 4.140 4.320 -0.081 0.000 0.217 155 A C 2.231 179.688 177.584 -0.212 0.000 1.175 155 A CA 1.145 52.909 52.037 -0.455 0.000 0.627 155 A CB -0.862 17.670 19.000 -0.780 0.000 0.815 155 A HN 0.407 nan 8.150 nan 0.000 0.443 156 L N -1.203 119.900 121.223 -0.200 0.000 2.012 156 L HA -0.174 4.117 4.340 -0.081 0.000 0.210 156 L C 2.252 179.204 176.870 0.138 0.000 1.073 156 L CA 2.015 56.844 54.840 -0.018 0.000 0.748 156 L CB -0.573 41.498 42.059 0.020 0.000 0.891 156 L HN 0.584 nan 8.230 nan 0.000 0.431 157 W N -1.238 119.905 121.300 -0.261 0.000 2.381 157 W HA -0.191 4.424 4.660 -0.075 0.000 0.301 157 W C 2.684 179.036 176.519 -0.278 0.000 1.205 157 W CA 1.140 58.228 57.345 -0.429 0.000 1.285 157 W CB -1.564 27.315 29.460 -0.969 0.000 1.133 157 W HN 0.315 nan 8.180 nan 0.000 0.521 158 Y N 2.091 122.307 120.300 -0.141 0.000 2.128 158 Y HA -0.342 4.160 4.550 -0.080 0.000 0.284 158 Y C 2.746 178.579 175.900 -0.111 0.000 1.154 158 Y CA 3.377 61.365 58.100 -0.186 0.000 1.149 158 Y CB -0.640 37.682 38.460 -0.231 0.000 0.976 158 Y HN -0.016 nan 8.280 nan 0.000 0.505 159 T N -2.397 112.173 114.554 0.027 0.000 2.904 159 T HA -0.154 4.147 4.350 -0.081 0.000 0.267 159 T C 1.720 176.396 174.700 -0.040 0.000 1.059 159 T CA 1.209 63.290 62.100 -0.032 0.000 1.137 159 T CB -0.508 68.379 68.868 0.032 0.000 0.879 159 T HN 0.552 nan 8.240 nan 0.000 0.467 160 E N 0.577 120.798 120.200 0.036 0.000 2.038 160 E HA -0.159 4.143 4.350 -0.081 0.000 0.195 160 E C 2.180 178.793 176.600 0.021 0.000 1.000 160 E CA 1.366 57.809 56.400 0.072 0.000 0.803 160 E CB -0.190 29.642 29.700 0.219 0.000 0.750 160 E HN 0.277 nan 8.360 nan 0.000 0.448 161 M N 0.229 119.827 119.600 -0.003 0.000 2.159 161 M HA -0.151 4.280 4.480 -0.081 0.000 0.263 161 M C 2.264 178.487 176.300 -0.129 0.000 1.063 161 M CA 1.406 56.672 55.300 -0.057 0.000 1.110 161 M CB -0.924 31.581 32.600 -0.159 0.000 1.374 161 M HN 0.126 nan 8.290 nan 0.000 0.411 162 Q N 0.249 119.915 119.800 -0.224 0.000 2.170 162 Q HA -0.065 4.227 4.340 -0.081 0.000 0.203 162 Q C 2.089 178.033 176.000 -0.093 0.000 0.976 162 Q CA 1.558 57.232 55.803 -0.215 0.000 0.858 162 Q CB -0.045 28.509 28.738 -0.306 0.000 0.907 162 Q HN 0.399 nan 8.270 nan 0.000 0.433 163 R N -0.426 120.037 120.500 -0.061 0.000 2.062 163 R HA -0.048 4.244 4.340 -0.081 0.000 0.231 163 R C 1.880 178.173 176.300 -0.011 0.000 1.136 163 R CA 1.299 57.384 56.100 -0.024 0.000 0.948 163 R CB -0.317 29.975 30.300 -0.014 0.000 0.845 163 R HN 0.298 nan 8.270 nan 0.000 0.430 164 N N 1.076 119.767 118.700 -0.016 0.000 2.205 164 N HA -0.166 4.526 4.740 -0.081 0.000 0.186 164 N C 1.687 177.218 175.510 0.036 0.000 1.015 164 N CA 0.908 53.956 53.050 -0.003 0.000 0.862 164 N CB -0.136 38.341 38.487 -0.017 0.000 0.986 164 N HN 0.124 nan 8.380 nan 0.000 0.429 165 L N 1.223 122.458 121.223 0.019 0.000 2.023 165 L HA -0.086 4.205 4.340 -0.081 0.000 0.205 165 L C 2.319 179.255 176.870 0.110 0.000 1.073 165 L CA 1.643 56.521 54.840 0.064 0.000 0.745 165 L CB -1.064 40.999 42.059 0.006 0.000 0.900 165 L HN -0.039 nan 8.230 nan 0.000 0.435 166 Q N 0.309 120.139 119.800 0.050 0.000 2.142 166 Q HA -0.307 3.984 4.340 -0.081 0.000 0.213 166 Q C 2.321 178.356 176.000 0.057 0.000 1.004 166 Q CA 2.491 58.321 55.803 0.045 0.000 0.883 166 Q CB -0.250 28.501 28.738 0.021 0.000 0.939 166 Q HN 0.507 nan 8.270 nan 0.000 0.413 167 R N -1.218 119.315 120.500 0.055 0.000 2.088 167 R HA -0.122 4.169 4.340 -0.081 0.000 0.232 167 R C 2.192 178.530 176.300 0.064 0.000 1.136 167 R CA 1.624 57.745 56.100 0.036 0.000 0.926 167 R CB -0.832 29.469 30.300 0.002 0.000 0.837 167 R HN 0.374 nan 8.270 nan 0.000 0.429 168 F N 2.085 122.017 119.950 -0.030 0.000 2.091 168 F HA -0.268 4.208 4.527 -0.085 0.000 0.299 168 F C 1.887 177.702 175.800 0.026 0.000 1.103 168 F CA 1.702 59.699 58.000 -0.005 0.000 1.228 168 F CB -0.079 38.918 39.000 -0.005 0.000 0.984 168 F HN -0.123 nan 8.300 nan 0.000 0.477 169 K N -0.083 120.387 120.400 0.116 0.000 2.034 169 K HA -0.313 3.958 4.320 -0.081 0.000 0.214 169 K C 2.100 178.655 176.600 -0.075 0.000 1.051 169 K CA 2.371 58.664 56.287 0.010 0.000 0.931 169 K CB -0.490 32.052 32.500 0.070 0.000 0.715 169 K HN 0.458 nan 8.250 nan 0.000 0.446 170 Q N 0.200 119.980 119.800 -0.033 0.000 2.061 170 Q HA -0.171 4.120 4.340 -0.081 0.000 0.204 170 Q C 2.205 178.178 176.000 -0.044 0.000 0.984 170 Q CA 1.695 57.486 55.803 -0.020 0.000 0.846 170 Q CB -0.231 28.522 28.738 0.026 0.000 0.902 170 Q HN 0.171 nan 8.270 nan 0.000 0.421 171 V N 0.655 120.521 119.914 -0.081 0.000 2.515 171 V HA -0.241 3.830 4.120 -0.081 0.000 0.250 171 V C 2.019 178.030 176.094 -0.139 0.000 1.058 171 V CA 1.469 63.738 62.300 -0.052 0.000 1.064 171 V CB -0.287 31.511 31.823 -0.041 0.000 0.675 171 V HN 0.313 nan 8.190 nan 0.000 0.461 172 R N -0.088 120.236 120.500 -0.294 0.000 2.133 172 R HA -0.220 4.072 4.340 -0.081 0.000 0.247 172 R C 2.144 178.338 176.300 -0.176 0.000 1.151 172 R CA 2.178 58.099 56.100 -0.297 0.000 0.971 172 R CB -0.315 29.792 30.300 -0.322 0.000 0.866 172 R HN 0.667 nan 8.270 nan 0.000 0.447 173 E N 0.160 120.290 120.200 -0.118 0.000 2.158 173 E HA -0.133 4.168 4.350 -0.081 0.000 0.191 173 E C 1.793 178.349 176.600 -0.073 0.000 0.982 173 E CA 0.658 57.012 56.400 -0.077 0.000 0.823 173 E CB 0.040 29.712 29.700 -0.046 0.000 0.766 173 E HN 0.494 nan 8.360 nan 0.000 0.468 174 E N 0.478 120.638 120.200 -0.067 0.000 2.153 174 E HA -0.165 4.137 4.350 -0.081 0.000 0.194 174 E C 1.895 178.415 176.600 -0.133 0.000 0.988 174 E CA 0.797 57.158 56.400 -0.064 0.000 0.811 174 E CB 0.071 29.771 29.700 -0.000 0.000 0.746 174 E HN 0.149 nan 8.360 nan 0.000 0.466 175 I N 0.866 121.317 120.570 -0.200 0.000 3.039 175 I HA -0.038 4.084 4.170 -0.081 0.000 0.270 175 I C 0.309 176.267 176.117 -0.265 0.000 1.150 175 I CA 0.452 61.555 61.300 -0.328 0.000 1.448 175 I CB 0.453 38.116 38.000 -0.562 0.000 1.197 175 I HN -0.201 nan 8.210 nan 0.000 0.450 176 E N 1.445 121.519 120.200 -0.209 0.000 2.443 176 E HA 0.187 4.488 4.350 -0.081 0.000 0.310 176 E C -1.090 175.469 176.600 -0.068 0.000 1.202 176 E CA -0.076 56.250 56.400 -0.124 0.000 1.301 176 E CB -0.120 29.515 29.700 -0.107 0.000 1.104 176 E HN 0.153 nan 8.360 nan 0.000 0.487 177 V N 0.488 120.365 119.914 -0.063 0.000 2.760 177 V HA 0.580 4.651 4.120 -0.081 0.000 0.309 177 V C 0.559 176.655 176.094 0.002 0.000 1.077 177 V CA -1.127 61.155 62.300 -0.030 0.000 0.910 177 V CB 2.114 33.909 31.823 -0.047 0.000 1.008 177 V HN 0.432 nan 8.190 nan 0.000 0.424 178 G N 1.926 110.741 108.800 0.025 0.000 2.552 178 G HA2 0.752 4.663 3.960 -0.081 0.000 0.324 178 G HA3 0.752 4.663 3.960 -0.081 0.000 0.324 178 G C -1.102 173.823 174.900 0.041 0.000 1.217 178 G CA -0.579 44.548 45.100 0.044 0.000 0.989 178 G HN 0.644 nan 8.290 nan 0.000 0.490 179 K N -0.165 120.259 120.400 0.040 0.000 2.565 179 K HA 0.411 4.682 4.320 -0.081 0.000 0.251 179 K C -1.350 175.259 176.600 0.014 0.000 0.956 179 K CA -0.582 55.719 56.287 0.023 0.000 0.809 179 K CB 1.493 33.994 32.500 0.000 0.000 1.267 179 K HN 0.491 nan 8.250 nan 0.000 0.438 180 M N 3.941 123.553 119.600 0.021 0.000 3.269 180 M HA 0.089 4.520 4.480 -0.081 0.000 0.340 180 M C 0.231 176.523 176.300 -0.013 0.000 1.662 180 M CA -0.357 54.950 55.300 0.011 0.000 0.547 180 M CB 1.194 33.814 32.600 0.033 0.000 1.449 180 M HN 0.609 nan 8.290 nan 0.000 0.459 181 S N -1.484 114.093 115.700 -0.205 0.000 2.539 181 S HA 0.594 5.016 4.470 -0.081 0.000 0.221 181 S C 0.895 175.268 174.600 -0.378 0.000 0.987 181 S CA 0.146 57.969 58.200 -0.627 0.000 0.929 181 S CB 0.574 63.217 63.200 -0.928 0.000 0.832 181 S HN 0.856 nan 8.310 nan 0.000 0.492 182 G N 1.047 109.747 108.800 -0.166 0.000 2.582 182 G HA2 0.145 4.056 3.960 -0.081 0.000 0.222 182 G HA3 0.145 4.056 3.960 -0.081 0.000 0.222 182 G C 0.734 175.588 174.900 -0.076 0.000 1.311 182 G CA -0.333 44.714 45.100 -0.088 0.000 0.915 182 G HN 1.075 nan 8.290 nan 0.000 0.528 183 A N -1.129 121.665 122.820 -0.043 0.000 1.986 183 A HA 0.225 4.497 4.320 -0.081 0.000 0.220 183 A C 2.320 179.888 177.584 -0.028 0.000 1.171 183 A CA 4.472 56.496 52.037 -0.022 0.000 0.640 183 A CB -0.533 18.462 19.000 -0.010 0.000 0.811 183 A HN 2.394 nan 8.150 nan 0.000 0.451 184 V N -6.147 113.738 119.914 -0.049 0.000 3.261 184 V HA 0.616 4.688 4.120 -0.081 0.000 0.330 184 V C 0.963 177.006 176.094 -0.084 0.000 1.461 184 V CA 0.490 62.763 62.300 -0.045 0.000 1.127 184 V CB -0.604 31.204 31.823 -0.025 0.000 1.044 184 V HN 1.622 nan 8.190 nan 0.000 0.499 185 G N 0.805 109.511 108.800 -0.157 0.000 2.148 185 G HA2 -0.275 3.636 3.960 -0.081 0.000 0.254 185 G HA3 -0.275 3.636 3.960 -0.081 0.000 0.254 185 G C 0.510 175.234 174.900 -0.293 0.000 0.981 185 G CA 0.753 45.695 45.100 -0.263 0.000 0.670 185 G HN 0.647 nan 8.290 nan 0.000 0.528 186 T N 0.236 114.679 114.554 -0.185 0.000 3.086 186 T HA 0.323 4.624 4.350 -0.081 0.000 0.250 186 T C 1.185 175.920 174.700 0.059 0.000 1.074 186 T CA 0.507 62.576 62.100 -0.051 0.000 0.988 186 T CB -0.204 68.663 68.868 -0.002 0.000 0.988 186 T HN 0.757 nan 8.240 nan 0.000 0.530 187 F N 0.438 120.391 119.950 0.004 0.000 3.093 187 F HA -0.323 4.156 4.527 -0.081 0.000 0.283 187 F C 1.748 177.555 175.800 0.013 0.000 0.848 187 F CA 0.093 58.095 58.000 0.002 0.000 1.059 187 F CB -1.998 36.998 39.000 -0.006 0.000 1.191 187 F HN 0.297 nan 8.300 nan 0.000 0.514 188 A N 0.103 123.000 122.820 0.127 0.000 1.877 188 A HA -0.173 4.098 4.320 -0.081 0.000 0.216 188 A C 1.934 179.577 177.584 0.098 0.000 1.186 188 A CA 2.118 54.213 52.037 0.096 0.000 0.620 188 A CB -0.271 18.760 19.000 0.051 0.000 0.822 188 A HN 0.448 nan 8.150 nan 0.000 0.443 189 N N -1.271 117.483 118.700 0.091 0.000 2.275 189 N HA 0.319 5.011 4.740 -0.081 0.000 0.236 189 N C -0.730 174.877 175.510 0.162 0.000 1.154 189 N CA 0.139 53.244 53.050 0.093 0.000 0.866 189 N CB 1.191 39.700 38.487 0.035 0.000 1.093 189 N HN 0.531 nan 8.380 nan 0.000 0.515 190 I N 0.569 121.258 120.570 0.198 0.000 2.622 190 I HA 0.303 4.424 4.170 -0.081 0.000 0.283 190 I C -2.889 173.338 176.117 0.184 0.000 1.202 190 I CA -1.827 59.611 61.300 0.229 0.000 1.075 190 I CB 2.485 40.607 38.000 0.203 0.000 1.274 190 I HN -0.237 nan 8.210 nan 0.000 0.450 191 P HA 0.147 nan 4.420 nan 0.000 0.268 191 P C -2.151 175.056 177.300 -0.155 0.000 1.208 191 P CA -0.882 62.171 63.100 -0.077 0.000 0.777 191 P CB 0.098 31.721 31.700 -0.128 0.000 0.875 192 P HA -0.134 nan 4.420 nan 0.000 0.226 192 P C 0.870 178.031 177.300 -0.231 0.000 1.153 192 P CA 1.252 64.028 63.100 -0.540 0.000 0.777 192 P CB -0.032 31.067 31.700 -1.000 0.000 0.794 193 E N -0.213 119.860 120.200 -0.212 0.000 2.409 193 E HA -0.083 4.218 4.350 -0.081 0.000 0.198 193 E C 1.837 178.352 176.600 -0.141 0.000 1.024 193 E CA 0.600 56.915 56.400 -0.142 0.000 0.861 193 E CB -0.665 28.962 29.700 -0.121 0.000 0.788 193 E HN 0.255 nan 8.360 nan 0.000 0.521 194 I N 1.915 122.336 120.570 -0.248 0.000 2.162 194 I HA -0.211 3.910 4.170 -0.081 0.000 0.238 194 I C 2.682 178.751 176.117 -0.080 0.000 1.076 194 I CA 1.183 62.303 61.300 -0.299 0.000 1.353 194 I CB -1.083 36.581 38.000 -0.559 0.000 1.063 194 I HN 0.194 nan 8.210 nan 0.000 0.408 195 E N 0.992 121.178 120.200 -0.023 0.000 2.065 195 E HA -0.303 3.998 4.350 -0.081 0.000 0.201 195 E C 2.370 179.000 176.600 0.050 0.000 1.016 195 E CA 2.337 58.768 56.400 0.051 0.000 0.818 195 E CB -0.045 29.740 29.700 0.143 0.000 0.749 195 E HN 0.302 nan 8.360 nan 0.000 0.453 196 S N -0.991 114.726 115.700 0.029 0.000 2.365 196 S HA -0.257 4.164 4.470 -0.081 0.000 0.225 196 S C 1.867 176.511 174.600 0.073 0.000 1.039 196 S CA 1.662 59.879 58.200 0.029 0.000 1.033 196 S CB -0.597 62.602 63.200 -0.002 0.000 0.887 196 S HN 0.565 nan 8.310 nan 0.000 0.447 197 Y N 1.562 121.848 120.300 -0.023 0.000 2.109 197 Y HA -0.102 4.400 4.550 -0.081 0.000 0.285 197 Y C 2.361 178.313 175.900 0.088 0.000 1.131 197 Y CA 2.023 60.139 58.100 0.027 0.000 1.121 197 Y CB -0.749 37.657 38.460 -0.089 0.000 0.987 197 Y HN 0.115 nan 8.280 nan 0.000 0.495 198 V N -0.548 119.481 119.914 0.191 0.000 2.231 198 V HA -0.430 3.642 4.120 -0.081 0.000 0.248 198 V C 2.586 178.702 176.094 0.037 0.000 1.054 198 V CA 2.092 64.449 62.300 0.095 0.000 1.015 198 V CB -1.095 30.774 31.823 0.076 0.000 0.638 198 V HN 0.688 nan 8.190 nan 0.000 0.444 199 C N -0.458 118.864 119.300 0.038 0.000 2.413 199 C HA -0.179 4.232 4.460 -0.081 0.000 0.277 199 C C 2.781 177.770 174.990 -0.001 0.000 1.265 199 C CA 1.445 60.478 59.018 0.024 0.000 1.752 199 C CB -1.026 26.732 27.740 0.030 0.000 1.998 199 C HN 0.632 nan 8.230 nan 0.000 0.489 200 K N 0.052 120.437 120.400 -0.026 0.000 2.063 200 K HA -0.199 4.073 4.320 -0.081 0.000 0.208 200 K C 1.688 178.174 176.600 -0.191 0.000 1.048 200 K CA 1.845 58.064 56.287 -0.114 0.000 0.928 200 K CB -0.235 32.164 32.500 -0.169 0.000 0.713 200 K HN 0.602 nan 8.250 nan 0.000 0.442 201 H N -0.085 118.853 119.070 -0.220 0.000 2.470 201 H HA 0.051 4.558 4.556 -0.081 0.000 0.289 201 H C 1.509 176.762 175.328 -0.125 0.000 1.033 201 H CA 1.082 57.008 56.048 -0.204 0.000 1.331 201 H CB 0.159 29.738 29.762 -0.305 0.000 1.414 201 H HN 0.116 nan 8.280 nan 0.000 0.545 202 L N -0.681 120.535 121.223 -0.011 0.000 2.554 202 L HA 0.135 4.426 4.340 -0.081 0.000 0.226 202 L C 1.005 177.956 176.870 0.135 0.000 1.137 202 L CA 0.446 55.260 54.840 -0.042 0.000 0.863 202 L CB 0.008 41.987 42.059 -0.134 0.000 0.985 202 L HN 0.483 nan 8.230 nan 0.000 0.451 203 G N 1.874 110.707 108.800 0.054 0.000 2.272 203 G HA2 -0.267 3.645 3.960 -0.081 0.000 0.280 203 G HA3 -0.267 3.645 3.960 -0.081 0.000 0.280 203 G C 0.002 174.937 174.900 0.059 0.000 1.067 203 G CA 0.628 45.757 45.100 0.048 0.000 0.902 203 G HN 0.483 nan 8.290 nan 0.000 0.500 204 I N -3.432 117.166 120.570 0.047 0.000 3.174 204 I HA 0.947 5.069 4.170 -0.081 0.000 0.313 204 I C 0.549 176.673 176.117 0.012 0.000 1.155 204 I CA -1.063 60.258 61.300 0.035 0.000 0.977 204 I CB 1.737 39.779 38.000 0.069 0.000 1.248 204 I HN 0.258 nan 8.210 nan 0.000 0.453 205 G N 0.834 109.635 108.800 0.002 0.000 2.531 205 G HA2 0.610 4.521 3.960 -0.081 0.000 0.313 205 G HA3 0.610 4.521 3.960 -0.081 0.000 0.313 205 G C -0.903 174.003 174.900 0.010 0.000 1.238 205 G CA -0.529 44.571 45.100 -0.001 0.000 0.994 205 G HN 0.676 nan 8.290 nan 0.000 0.493 206 T N 0.438 115.001 114.554 0.015 0.000 2.794 206 T HA 0.542 4.843 4.350 -0.081 0.000 0.280 206 T C 0.434 175.155 174.700 0.034 0.000 0.987 206 T CA -0.034 62.087 62.100 0.036 0.000 0.993 206 T CB 1.478 70.376 68.868 0.050 0.000 0.939 206 T HN 0.800 nan 8.240 nan 0.000 0.449 207 A N 5.286 128.130 122.820 0.039 0.000 2.476 207 A HA 0.382 4.654 4.320 -0.081 0.000 0.275 207 A C -1.107 176.515 177.584 0.064 0.000 1.133 207 A CA -1.049 51.008 52.037 0.032 0.000 0.797 207 A CB -0.233 18.777 19.000 0.017 0.000 1.081 207 A HN 0.557 nan 8.150 nan 0.000 0.510 208 P HA -0.084 nan 4.420 nan 0.000 0.215 208 P C 0.025 177.392 177.300 0.112 0.000 1.157 208 P CA 1.102 64.247 63.100 0.076 0.000 0.874 208 P CB 0.069 31.793 31.700 0.041 0.000 0.790 209 V N -0.782 119.172 119.914 0.066 0.000 2.588 209 V HA 0.511 4.582 4.120 -0.081 0.000 0.304 209 V C -0.029 176.068 176.094 0.005 0.000 1.042 209 V CA -0.471 61.859 62.300 0.051 0.000 0.877 209 V CB 1.784 33.628 31.823 0.035 0.000 0.996 209 V HN 0.129 nan 8.190 nan 0.000 0.425 210 S N 2.181 117.857 115.700 -0.041 0.000 2.651 210 S HA 0.823 5.244 4.470 -0.081 0.000 0.279 210 S C -0.208 174.339 174.600 -0.089 0.000 1.148 210 S CA -0.142 58.018 58.200 -0.066 0.000 0.837 210 S CB 2.232 65.381 63.200 -0.084 0.000 1.138 210 S HN 0.856 nan 8.310 nan 0.000 0.478 211 T N -1.241 113.273 114.554 -0.067 0.000 2.906 211 T HA 0.362 4.663 4.350 -0.081 0.000 0.283 211 T C 1.254 175.911 174.700 -0.070 0.000 1.098 211 T CA -0.102 61.964 62.100 -0.056 0.000 0.960 211 T CB -0.201 68.652 68.868 -0.025 0.000 1.776 211 T HN 0.758 nan 8.240 nan 0.000 0.594 212 Q N 0.911 120.687 119.800 -0.040 0.000 2.170 212 Q HA -0.020 4.271 4.340 -0.081 0.000 0.203 212 Q C 0.715 176.699 176.000 -0.026 0.000 0.976 212 Q CA 1.326 57.111 55.803 -0.031 0.000 0.858 212 Q CB -0.251 28.488 28.738 0.002 0.000 0.907 212 Q HN 0.847 nan 8.270 nan 0.000 0.433 213 T N -3.095 111.439 114.554 -0.032 0.000 2.930 213 T HA 0.493 4.795 4.350 -0.081 0.000 0.290 213 T C -0.098 174.580 174.700 -0.036 0.000 1.052 213 T CA -0.993 61.086 62.100 -0.035 0.000 1.017 213 T CB 1.045 69.853 68.868 -0.100 0.000 1.137 213 T HN 0.144 nan 8.240 nan 0.000 0.511 214 L N 1.933 123.158 121.223 0.003 0.000 2.483 214 L HA 0.187 4.479 4.340 -0.081 0.000 0.275 214 L C 0.805 177.691 176.870 0.026 0.000 1.220 214 L CA -0.579 54.287 54.840 0.044 0.000 0.833 214 L CB 0.392 42.538 42.059 0.146 0.000 1.102 214 L HN 0.630 nan 8.230 nan 0.000 0.490 215 Q N 2.067 121.886 119.800 0.031 0.000 2.288 215 Q HA 0.081 4.372 4.340 -0.081 0.000 0.258 215 Q C 0.489 176.542 176.000 0.088 0.000 0.957 215 Q CA -0.201 55.611 55.803 0.015 0.000 0.919 215 Q CB 1.006 29.741 28.738 -0.004 0.000 1.185 215 Q HN 0.323 nan 8.270 nan 0.000 0.408 216 R N 1.661 122.190 120.500 0.049 0.000 2.323 216 R HA -0.070 4.221 4.340 -0.081 0.000 0.198 216 R C 1.139 177.503 176.300 0.107 0.000 0.988 216 R CA 0.520 56.705 56.100 0.142 0.000 1.041 216 R CB 0.042 30.296 30.300 -0.076 0.000 0.926 216 R HN 0.683 nan 8.270 nan 0.000 0.476 217 D N -0.115 120.294 120.400 0.015 0.000 2.263 217 D HA -0.217 4.375 4.640 -0.081 0.000 0.208 217 D C 1.139 177.432 176.300 -0.013 0.000 0.971 217 D CA 0.888 54.856 54.000 -0.053 0.000 0.867 217 D CB -0.012 40.739 40.800 -0.081 0.000 0.929 217 D HN 0.207 nan 8.370 nan 0.000 0.492 218 R N -0.091 120.414 120.500 0.009 0.000 2.070 218 R HA -0.106 4.186 4.340 -0.081 0.000 0.233 218 R C 2.443 178.718 176.300 -0.041 0.000 1.137 218 R CA 1.647 57.707 56.100 -0.066 0.000 0.945 218 R CB -0.653 29.509 30.300 -0.229 0.000 0.845 218 R HN 0.388 nan 8.270 nan 0.000 0.430 219 H N 0.230 119.327 119.070 0.045 0.000 2.421 219 H HA -0.015 4.491 4.556 -0.084 0.000 0.298 219 H C 1.966 177.385 175.328 0.151 0.000 1.087 219 H CA 1.423 57.540 56.048 0.115 0.000 1.330 219 H CB -0.185 29.628 29.762 0.084 0.000 1.388 219 H HN 0.332 nan 8.280 nan 0.000 0.526 220 A N 0.141 123.050 122.820 0.147 0.000 1.874 220 A HA -0.160 4.112 4.320 -0.081 0.000 0.214 220 A C 2.004 179.650 177.584 0.102 0.000 1.189 220 A CA 1.069 53.090 52.037 -0.027 0.000 0.615 220 A CB -0.854 17.858 19.000 -0.480 0.000 0.830 220 A HN 0.397 nan 8.150 nan 0.000 0.443 221 Y N -0.904 119.368 120.300 -0.047 0.000 2.097 221 Y HA -0.279 4.218 4.550 -0.087 0.000 0.282 221 Y C 2.248 178.217 175.900 0.116 0.000 1.152 221 Y CA 1.549 59.676 58.100 0.044 0.000 1.136 221 Y CB -1.128 37.345 38.460 0.020 0.000 0.975 221 Y HN 0.476 nan 8.280 nan 0.000 0.498 222 Y N 0.322 120.657 120.300 0.059 0.000 2.029 222 Y HA -0.376 4.127 4.550 -0.078 0.000 0.269 222 Y C 2.372 178.293 175.900 0.036 0.000 1.201 222 Y CA 2.295 60.391 58.100 -0.006 0.000 1.115 222 Y CB -0.852 37.603 38.460 -0.009 0.000 0.945 222 Y HN 0.098 nan 8.280 nan 0.000 0.497 223 I N 0.260 120.854 120.570 0.040 0.000 2.127 223 I HA -0.337 3.784 4.170 -0.081 0.000 0.241 223 I C 2.782 178.890 176.117 -0.015 0.000 1.075 223 I CA 1.561 62.836 61.300 -0.041 0.000 1.334 223 I CB -2.125 35.940 38.000 0.109 0.000 1.040 223 I HN 0.398 nan 8.210 nan 0.000 0.405 224 A N 0.680 123.567 122.820 0.112 0.000 1.909 224 A HA -0.316 3.955 4.320 -0.081 0.000 0.221 224 A C 2.454 179.997 177.584 -0.068 0.000 1.223 224 A CA 3.116 55.209 52.037 0.093 0.000 0.658 224 A CB -1.311 17.820 19.000 0.220 0.000 0.831 224 A HN 0.471 nan 8.150 nan 0.000 0.462 225 T N 0.445 114.903 114.554 -0.160 0.000 2.639 225 T HA -0.070 4.231 4.350 -0.081 0.000 0.261 225 T C 1.824 176.453 174.700 -0.119 0.000 1.053 225 T CA 1.451 63.448 62.100 -0.171 0.000 1.158 225 T CB -0.549 68.219 68.868 -0.168 0.000 0.863 225 T HN 0.390 nan 8.240 nan 0.000 0.413 226 L N 0.989 122.113 121.223 -0.164 0.000 2.197 226 L HA -0.192 4.100 4.340 -0.081 0.000 0.215 226 L C 2.885 179.674 176.870 -0.135 0.000 1.095 226 L CA 1.223 55.966 54.840 -0.163 0.000 0.764 226 L CB -0.780 41.111 42.059 -0.281 0.000 0.897 226 L HN 0.273 nan 8.230 nan 0.000 0.436 227 A N -0.354 122.398 122.820 -0.112 0.000 1.970 227 A HA -0.105 4.167 4.320 -0.081 0.000 0.216 227 A C 2.166 179.680 177.584 -0.116 0.000 1.170 227 A CA 0.792 52.773 52.037 -0.094 0.000 0.645 227 A CB -0.358 18.610 19.000 -0.053 0.000 0.816 227 A HN 0.279 nan 8.150 nan 0.000 0.447 228 L N 0.208 121.364 121.223 -0.113 0.000 2.046 228 L HA -0.079 4.212 4.340 -0.081 0.000 0.208 228 L C 2.164 178.941 176.870 -0.155 0.000 1.077 228 L CA 1.586 56.351 54.840 -0.125 0.000 0.747 228 L CB -0.566 41.431 42.059 -0.105 0.000 0.896 228 L HN 0.434 nan 8.230 nan 0.000 0.432 229 I N -0.733 119.753 120.570 -0.140 0.000 2.226 229 I HA -0.307 3.814 4.170 -0.081 0.000 0.245 229 I C 2.521 178.512 176.117 -0.209 0.000 1.100 229 I CA 1.193 62.402 61.300 -0.152 0.000 1.374 229 I CB -0.534 37.389 38.000 -0.128 0.000 1.057 229 I HN 0.323 nan 8.210 nan 0.000 0.413 230 A N 0.217 122.919 122.820 -0.197 0.000 1.933 230 A HA -0.191 4.081 4.320 -0.081 0.000 0.218 230 A C 2.367 179.784 177.584 -0.278 0.000 1.175 230 A CA 2.346 54.249 52.037 -0.224 0.000 0.628 230 A CB -1.036 17.863 19.000 -0.168 0.000 0.814 230 A HN 0.388 nan 8.150 nan 0.000 0.444 231 T N 0.520 114.923 114.554 -0.251 0.000 2.746 231 T HA -0.140 4.161 4.350 -0.081 0.000 0.267 231 T C 2.303 176.767 174.700 -0.394 0.000 1.039 231 T CA 1.935 63.872 62.100 -0.271 0.000 1.142 231 T CB -0.404 68.341 68.868 -0.205 0.000 0.866 231 T HN 0.786 nan 8.240 nan 0.000 0.444 232 S N 1.597 117.016 115.700 -0.468 0.000 2.428 232 S HA 0.098 4.519 4.470 -0.081 0.000 0.230 232 S C 2.085 175.932 174.600 -1.255 0.000 1.014 232 S CA 0.346 58.076 58.200 -0.784 0.000 0.957 232 S CB -0.703 62.107 63.200 -0.650 0.000 0.784 232 S HN 0.401 nan 8.310 nan 0.000 0.499 233 L N 1.437 122.168 121.223 -0.821 0.000 2.083 233 L HA -0.093 4.199 4.340 -0.081 0.000 0.209 233 L C 3.047 179.398 176.870 -0.864 0.000 1.083 233 L CA 2.027 56.364 54.840 -0.839 0.000 0.752 233 L CB -0.669 41.032 42.059 -0.597 0.000 0.899 233 L HN 0.543 nan 8.230 nan 0.000 0.433 234 E N 1.075 120.912 120.200 -0.606 0.000 2.110 234 E HA -0.296 4.005 4.350 -0.081 0.000 0.193 234 E C 2.187 178.544 176.600 -0.405 0.000 0.988 234 E CA 1.472 57.608 56.400 -0.440 0.000 0.804 234 E CB 0.090 29.606 29.700 -0.306 0.000 0.745 234 E HN 0.366 nan 8.360 nan 0.000 0.458 235 K N -0.207 119.891 120.400 -0.504 0.000 2.009 235 K HA -0.186 4.086 4.320 -0.081 0.000 0.210 235 K C 1.950 178.402 176.600 -0.248 0.000 1.049 235 K CA 1.952 58.015 56.287 -0.374 0.000 0.929 235 K CB -0.324 31.896 32.500 -0.468 0.000 0.714 235 K HN 0.061 nan 8.250 nan 0.000 0.440 236 F N 1.106 120.717 119.950 -0.564 0.000 2.095 236 F HA -0.088 4.395 4.527 -0.074 0.000 0.298 236 F C 2.626 178.332 175.800 -0.157 0.000 1.104 236 F CA 0.907 58.439 58.000 -0.781 0.000 1.232 236 F CB -1.474 36.824 39.000 -1.170 0.000 0.987 236 F HN 0.192 nan 8.300 nan 0.000 0.475 237 A N 0.001 122.734 122.820 -0.144 0.000 1.940 237 A HA -0.116 4.155 4.320 -0.081 0.000 0.219 237 A C 2.465 180.119 177.584 0.116 0.000 1.176 237 A CA 1.889 53.962 52.037 0.059 0.000 0.631 237 A CB -1.218 17.642 19.000 -0.234 0.000 0.814 237 A HN 0.215 nan 8.150 nan 0.000 0.446 238 V N -0.249 119.684 119.914 0.031 0.000 2.453 238 V HA -0.192 3.879 4.120 -0.081 0.000 0.247 238 V C 2.522 178.704 176.094 0.146 0.000 1.048 238 V CA 2.239 64.575 62.300 0.059 0.000 1.049 238 V CB -0.525 31.299 31.823 0.002 0.000 0.672 238 V HN 0.717 nan 8.190 nan 0.000 0.457 239 E N 0.939 121.276 120.200 0.229 0.000 2.012 239 E HA -0.231 4.070 4.350 -0.081 0.000 0.197 239 E C 1.997 178.791 176.600 0.323 0.000 1.007 239 E CA 1.993 58.592 56.400 0.332 0.000 0.816 239 E CB -0.483 29.573 29.700 0.593 0.000 0.762 239 E HN 0.527 nan 8.360 nan 0.000 0.451 240 I N 0.227 121.039 120.570 0.403 0.000 2.145 240 I HA -0.391 3.731 4.170 -0.081 0.000 0.244 240 I C 2.667 178.915 176.117 0.219 0.000 1.075 240 I CA 1.734 63.231 61.300 0.328 0.000 1.332 240 I CB -0.331 37.888 38.000 0.365 0.000 1.033 240 I HN 0.141 nan 8.210 nan 0.000 0.410 241 R N 0.366 120.980 120.500 0.189 0.000 2.083 241 R HA -0.167 4.125 4.340 -0.081 0.000 0.237 241 R C 2.222 178.594 176.300 0.120 0.000 1.137 241 R CA 1.617 57.797 56.100 0.132 0.000 0.951 241 R CB -0.416 29.944 30.300 0.100 0.000 0.851 241 R HN 0.403 nan 8.270 nan 0.000 0.434 242 N N 0.807 119.584 118.700 0.128 0.000 2.069 242 N HA -0.161 4.530 4.740 -0.081 0.000 0.191 242 N C 1.786 177.368 175.510 0.120 0.000 1.031 242 N CA 1.345 54.465 53.050 0.116 0.000 0.852 242 N CB -0.198 38.362 38.487 0.122 0.000 1.018 242 N HN 0.202 nan 8.380 nan 0.000 0.423 243 L N 0.515 121.824 121.223 0.144 0.000 2.376 243 L HA -0.034 4.257 4.340 -0.081 0.000 0.219 243 L C 2.180 179.123 176.870 0.121 0.000 1.133 243 L CA 0.580 55.500 54.840 0.132 0.000 0.816 243 L CB -0.173 41.979 42.059 0.154 0.000 0.933 243 L HN 0.214 nan 8.230 nan 0.000 0.449 244 Q N 0.477 120.353 119.800 0.126 0.000 2.392 244 Q HA 0.017 4.309 4.340 -0.081 0.000 0.203 244 Q C 0.247 176.308 176.000 0.101 0.000 0.917 244 Q CA -0.072 55.804 55.803 0.123 0.000 0.939 244 Q CB 0.472 29.286 28.738 0.126 0.000 1.063 244 Q HN 0.309 nan 8.270 nan 0.000 0.516 245 K N 0.408 120.862 120.400 0.091 0.000 2.561 245 K HA -0.073 4.198 4.320 -0.081 0.000 0.280 245 K C 0.956 177.594 176.600 0.064 0.000 0.975 245 K CA 0.396 56.728 56.287 0.075 0.000 1.024 245 K CB 0.651 33.194 32.500 0.071 0.000 0.883 245 K HN 0.051 nan 8.250 nan 0.000 0.496 246 T N 2.547 117.135 114.554 0.057 0.000 2.737 246 T HA -0.160 4.141 4.350 -0.081 0.000 0.269 246 T C 1.085 175.801 174.700 0.025 0.000 1.040 246 T CA 1.607 63.733 62.100 0.043 0.000 1.142 246 T CB -0.097 68.800 68.868 0.049 0.000 0.861 246 T HN 0.554 nan 8.240 nan 0.000 0.456 247 E N 0.189 120.407 120.200 0.031 0.000 2.418 247 E HA 0.014 4.315 4.350 -0.081 0.000 0.197 247 E C 1.998 178.618 176.600 0.034 0.000 1.026 247 E CA 0.774 57.190 56.400 0.025 0.000 0.862 247 E CB 0.012 29.729 29.700 0.029 0.000 0.799 247 E HN 0.448 nan 8.360 nan 0.000 0.518 248 T N -0.756 113.824 114.554 0.044 0.000 3.205 248 T HA 0.085 4.386 4.350 -0.081 0.000 0.238 248 T C 0.355 175.077 174.700 0.036 0.000 0.974 248 T CA -0.366 61.767 62.100 0.056 0.000 1.246 248 T CB 0.324 69.239 68.868 0.077 0.000 1.007 248 T HN -0.138 nan 8.240 nan 0.000 0.414 249 R N 1.628 122.153 120.500 0.042 0.000 3.405 249 R HA -0.173 4.119 4.340 -0.081 0.000 0.258 249 R C 0.462 176.835 176.300 0.121 0.000 1.030 249 R CA 0.408 56.528 56.100 0.033 0.000 0.691 249 R CB -2.169 28.058 30.300 -0.123 0.000 1.093 249 R HN 0.651 nan 8.270 nan 0.000 0.448 250 E N -0.363 119.916 120.200 0.132 0.000 2.318 250 E HA 0.005 4.306 4.350 -0.081 0.000 0.193 250 E C 1.180 177.819 176.600 0.065 0.000 0.998 250 E CA 1.202 57.669 56.400 0.111 0.000 0.859 250 E CB 0.402 30.127 29.700 0.043 0.000 0.812 250 E HN 0.367 nan 8.360 nan 0.000 0.492 251 V N -1.869 118.100 119.914 0.091 0.000 3.182 251 V HA 0.619 4.690 4.120 -0.081 0.000 0.308 251 V C -1.267 174.885 176.094 0.098 0.000 1.240 251 V CA -1.020 61.252 62.300 -0.047 0.000 1.063 251 V CB 2.289 34.024 31.823 -0.146 0.000 1.076 251 V HN 0.033 nan 8.190 nan 0.000 0.446 252 E N -0.259 119.932 120.200 -0.014 0.000 2.397 252 E HA 0.298 4.600 4.350 -0.081 0.000 0.293 252 E C -1.115 175.508 176.600 0.038 0.000 0.930 252 E CA -0.505 55.943 56.400 0.080 0.000 0.793 252 E CB 1.987 31.808 29.700 0.202 0.000 1.259 252 E HN 0.856 nan 8.360 nan 0.000 0.406 253 E N 2.501 122.766 120.200 0.108 0.000 2.491 253 E HA 0.088 4.389 4.350 -0.081 0.000 0.250 253 E C -0.389 176.330 176.600 0.198 0.000 1.061 253 E CA 0.325 56.834 56.400 0.181 0.000 0.942 253 E CB 0.671 30.489 29.700 0.197 0.000 0.957 253 E HN 0.440 nan 8.360 nan 0.000 0.480 254 A N 4.634 127.520 122.820 0.110 0.000 3.037 254 A HA 0.181 4.453 4.320 -0.081 0.000 0.272 254 A C -0.144 177.342 177.584 -0.163 0.000 1.723 254 A CA -0.042 51.974 52.037 -0.036 0.000 1.413 254 A CB -0.563 18.349 19.000 -0.146 0.000 1.112 254 A HN 0.625 nan 8.150 nan 0.000 0.606 255 F N 0.288 120.237 119.950 -0.001 0.000 2.784 255 F HA 0.381 4.860 4.527 -0.079 0.000 0.316 255 F C 1.657 177.464 175.800 0.012 0.000 1.026 255 F CA 0.629 58.632 58.000 0.005 0.000 1.188 255 F CB 0.444 39.449 39.000 0.009 0.000 0.999 255 F HN 0.635 nan 8.300 nan 0.000 0.605 256 A N 0.055 122.980 122.820 0.175 0.000 3.384 256 A HA -0.258 4.013 4.320 -0.081 0.000 0.260 256 A C 0.655 178.304 177.584 0.108 0.000 1.168 256 A CA 0.715 52.818 52.037 0.109 0.000 1.253 256 A CB -2.364 16.680 19.000 0.073 0.000 1.122 256 A HN 0.285 nan 8.150 nan 0.000 0.934 257 K N -1.041 119.446 120.400 0.145 0.000 2.258 257 K HA 0.441 4.712 4.320 -0.081 0.000 0.264 257 K C 1.440 178.077 176.600 0.060 0.000 1.007 257 K CA 0.949 57.292 56.287 0.094 0.000 0.941 257 K CB 0.282 32.828 32.500 0.077 0.000 0.966 257 K HN 1.618 nan 8.250 nan 0.000 0.480 258 G N 0.563 109.385 108.800 0.036 0.000 2.176 258 G HA2 -0.287 3.625 3.960 -0.081 0.000 0.232 258 G HA3 -0.287 3.625 3.960 -0.081 0.000 0.232 258 G C 0.008 174.909 174.900 0.001 0.000 0.986 258 G CA 0.208 45.319 45.100 0.019 0.000 0.643 258 G HN 0.652 nan 8.290 nan 0.000 0.522 259 Q N -2.624 117.182 119.800 0.009 0.000 0.288 259 Q HA 0.070 4.361 4.340 -0.081 0.000 0.248 259 Q C 0.915 176.905 176.000 -0.017 0.000 1.091 259 Q CA 1.854 57.654 55.803 -0.005 0.000 0.257 259 Q CB -0.647 28.078 28.738 -0.022 0.000 5.598 259 Q HN 2.027 nan 8.270 nan 0.000 0.289 260 K N -3.414 116.973 120.400 -0.022 0.000 3.612 260 K HA -0.159 4.113 4.320 -0.081 0.000 0.260 260 K C 0.595 177.195 176.600 -0.000 0.000 1.072 260 K CA 3.153 59.424 56.287 -0.026 0.000 1.056 260 K CB -2.130 30.340 32.500 -0.050 0.000 1.294 260 K HN 0.912 nan 8.250 nan 0.000 0.532 261 G N 0.078 108.884 108.800 0.011 0.000 2.402 261 G HA2 -0.150 3.762 3.960 -0.081 0.000 0.216 261 G HA3 -0.150 3.762 3.960 -0.081 0.000 0.216 261 G C 1.315 176.225 174.900 0.015 0.000 1.162 261 G CA 1.126 46.237 45.100 0.018 0.000 0.777 261 G HN 0.685 nan 8.290 nan 0.000 0.539 262 S N -0.659 115.048 115.700 0.013 0.000 2.578 262 S HA 0.369 4.790 4.470 -0.081 0.000 0.231 262 S C 0.898 175.504 174.600 0.010 0.000 0.994 262 S CA 0.487 58.695 58.200 0.012 0.000 0.956 262 S CB -0.163 63.045 63.200 0.013 0.000 0.870 262 S HN 0.576 nan 8.310 nan 0.000 0.494 263 S N 0.225 115.930 115.700 0.007 0.000 2.798 263 S HA 0.818 5.239 4.470 -0.081 0.000 0.312 263 S C 0.157 174.762 174.600 0.009 0.000 1.122 263 S CA -0.193 58.011 58.200 0.005 0.000 0.949 263 S CB 1.389 64.587 63.200 -0.003 0.000 1.235 263 S HN 0.404 nan 8.310 nan 0.000 0.552 264 A N 0.438 123.265 122.820 0.012 0.000 2.842 264 A HA 0.574 4.845 4.320 -0.081 0.000 0.298 264 A C 0.082 177.686 177.584 0.034 0.000 1.293 264 A CA -0.563 51.488 52.037 0.024 0.000 0.959 264 A CB -0.904 18.112 19.000 0.026 0.000 1.119 264 A HN 0.723 nan 8.150 nan 0.000 0.564 265 M N 0.969 120.571 119.600 0.003 0.000 2.952 265 M HA 0.215 4.647 4.480 -0.081 0.000 0.259 265 M C -1.978 174.255 176.300 -0.112 0.000 1.306 265 M CA -1.387 53.886 55.300 -0.046 0.000 0.626 265 M CB 1.624 34.146 32.600 -0.131 0.000 1.423 265 M HN 0.092 nan 8.290 nan 0.000 0.459 266 P HA -0.190 nan 4.420 nan 0.000 0.222 266 P C 0.981 178.298 177.300 0.028 0.000 1.147 266 P CA 1.505 64.620 63.100 0.026 0.000 0.790 266 P CB -0.398 31.340 31.700 0.063 0.000 0.780 267 H N -0.487 118.590 119.070 0.012 0.000 2.529 267 H HA 0.143 4.650 4.556 -0.081 0.000 0.277 267 H C 0.516 175.856 175.328 0.020 0.000 0.999 267 H CA 0.231 56.285 56.048 0.009 0.000 1.256 267 H CB -0.614 29.151 29.762 0.004 0.000 1.402 267 H HN 0.073 nan 8.280 nan 0.000 0.566 268 K N 2.327 122.505 120.400 -0.370 0.000 2.081 268 K HA 0.081 4.353 4.320 -0.081 0.000 0.230 268 K C -0.260 176.307 176.600 -0.055 0.000 1.199 268 K CA -0.035 56.128 56.287 -0.207 0.000 1.130 268 K CB 0.237 32.593 32.500 -0.239 0.000 1.386 268 K HN 0.189 nan 8.250 nan 0.000 0.280 269 R N 2.714 123.219 120.500 0.008 0.000 2.287 269 R HA 0.226 4.517 4.340 -0.081 0.000 0.316 269 R C -0.557 175.781 176.300 0.063 0.000 1.050 269 R CA -0.535 55.596 56.100 0.052 0.000 0.983 269 R CB 0.513 30.864 30.300 0.086 0.000 1.140 269 R HN 0.354 nan 8.270 nan 0.000 0.528 270 N N 3.396 122.128 118.700 0.053 0.000 2.456 270 N HA 0.289 4.980 4.740 -0.081 0.000 0.296 270 N C -2.144 173.404 175.510 0.063 0.000 1.102 270 N CA -1.724 51.358 53.050 0.053 0.000 0.924 270 N CB 1.778 40.286 38.487 0.035 0.000 1.186 270 N HN 0.192 nan 8.380 nan 0.000 0.492 271 P HA 0.165 nan 4.420 nan 0.000 0.220 271 P C 1.220 178.547 177.300 0.044 0.000 1.793 271 P CA -0.136 63.007 63.100 0.072 0.000 0.917 271 P CB -0.443 31.314 31.700 0.096 0.000 1.755 272 I N -2.931 117.651 120.570 0.021 0.000 2.454 272 I HA -0.081 4.040 4.170 -0.081 0.000 0.254 272 I C 1.833 177.939 176.117 -0.018 0.000 1.156 272 I CA 1.532 62.835 61.300 0.005 0.000 1.433 272 I CB -1.501 36.501 38.000 0.003 0.000 1.082 272 I HN -0.064 nan 8.210 nan 0.000 0.432 273 G N 1.274 110.037 108.800 -0.062 0.000 2.421 273 G HA2 -0.216 3.695 3.960 -0.081 0.000 0.216 273 G HA3 -0.216 3.695 3.960 -0.081 0.000 0.216 273 G C 1.656 176.559 174.900 0.004 0.000 1.171 273 G CA 1.006 46.047 45.100 -0.098 0.000 0.775 273 G HN 0.485 nan 8.290 nan 0.000 0.543 274 S N 0.596 116.341 115.700 0.076 0.000 2.382 274 S HA -0.082 4.339 4.470 -0.081 0.000 0.228 274 S C 2.156 176.776 174.600 0.034 0.000 1.027 274 S CA 1.364 59.649 58.200 0.141 0.000 0.991 274 S CB -0.208 63.116 63.200 0.207 0.000 0.823 274 S HN 0.582 nan 8.310 nan 0.000 0.469 275 E N 1.385 121.597 120.200 0.021 0.000 2.077 275 E HA -0.158 4.144 4.350 -0.081 0.000 0.193 275 E C 2.087 178.668 176.600 -0.032 0.000 0.989 275 E CA 0.688 57.084 56.400 -0.005 0.000 0.800 275 E CB -0.279 29.425 29.700 0.006 0.000 0.746 275 E HN 0.468 nan 8.360 nan 0.000 0.452 276 N N 1.126 119.810 118.700 -0.027 0.000 2.069 276 N HA -0.176 4.516 4.740 -0.081 0.000 0.191 276 N C 1.886 177.339 175.510 -0.094 0.000 1.031 276 N CA 1.094 54.115 53.050 -0.047 0.000 0.852 276 N CB 0.059 38.546 38.487 -0.000 0.000 1.018 276 N HN 0.058 nan 8.380 nan 0.000 0.423 277 I N 1.436 121.952 120.570 -0.091 0.000 2.226 277 I HA -0.191 3.931 4.170 -0.081 0.000 0.245 277 I C 2.278 178.280 176.117 -0.192 0.000 1.100 277 I CA 1.089 62.292 61.300 -0.161 0.000 1.374 277 I CB -1.746 36.119 38.000 -0.225 0.000 1.057 277 I HN 0.169 nan 8.210 nan 0.000 0.413 278 T N 0.904 115.361 114.554 -0.162 0.000 2.665 278 T HA -0.161 4.140 4.350 -0.081 0.000 0.268 278 T C 1.915 176.534 174.700 -0.135 0.000 1.035 278 T CA 1.762 63.771 62.100 -0.152 0.000 1.151 278 T CB -0.743 68.062 68.868 -0.104 0.000 0.862 278 T HN 0.546 nan 8.240 nan 0.000 0.438 279 G N 0.665 109.394 108.800 -0.119 0.000 2.422 279 G HA2 -0.083 3.828 3.960 -0.081 0.000 0.218 279 G HA3 -0.083 3.828 3.960 -0.081 0.000 0.218 279 G C 1.560 176.375 174.900 -0.142 0.000 1.140 279 G CA 0.259 45.289 45.100 -0.115 0.000 0.775 279 G HN 0.463 nan 8.290 nan 0.000 0.545 280 I N 0.646 121.109 120.570 -0.178 0.000 2.202 280 I HA -0.167 3.954 4.170 -0.081 0.000 0.242 280 I C 3.016 179.054 176.117 -0.133 0.000 1.091 280 I CA 1.220 62.411 61.300 -0.182 0.000 1.368 280 I CB -0.308 37.575 38.000 -0.196 0.000 1.058 280 I HN 0.296 nan 8.210 nan 0.000 0.410 281 S N 1.072 116.681 115.700 -0.151 0.000 2.381 281 S HA -0.299 4.123 4.470 -0.081 0.000 0.230 281 S C 2.132 176.660 174.600 -0.121 0.000 1.052 281 S CA 1.862 59.972 58.200 -0.151 0.000 1.068 281 S CB -0.267 62.815 63.200 -0.196 0.000 0.918 281 S HN 0.347 nan 8.310 nan 0.000 0.448 282 R N -0.177 120.253 120.500 -0.116 0.000 2.120 282 R HA -0.031 4.260 4.340 -0.081 0.000 0.234 282 R C 2.273 178.517 176.300 -0.093 0.000 1.123 282 R CA 1.510 57.550 56.100 -0.101 0.000 0.975 282 R CB -0.467 29.778 30.300 -0.092 0.000 0.866 282 R HN 0.369 nan 8.270 nan 0.000 0.446 283 V N 1.235 121.100 119.914 -0.082 0.000 2.283 283 V HA -0.216 3.855 4.120 -0.081 0.000 0.243 283 V C 2.281 178.378 176.094 0.006 0.000 1.039 283 V CA 1.507 63.773 62.300 -0.057 0.000 1.016 283 V CB -0.402 31.410 31.823 -0.018 0.000 0.650 283 V HN 0.259 nan 8.190 nan 0.000 0.449 284 I N 0.020 120.599 120.570 0.015 0.000 2.194 284 I HA -0.273 3.848 4.170 -0.081 0.000 0.246 284 I C 2.668 178.817 176.117 0.053 0.000 1.093 284 I CA 1.812 63.149 61.300 0.062 0.000 1.355 284 I CB -0.952 37.032 38.000 -0.026 0.000 1.046 284 I HN 0.318 nan 8.210 nan 0.000 0.413 285 R N 0.673 121.156 120.500 -0.027 0.000 2.189 285 R HA -0.085 4.207 4.340 -0.081 0.000 0.223 285 R C 2.428 178.690 176.300 -0.063 0.000 1.092 285 R CA 1.031 57.102 56.100 -0.049 0.000 0.989 285 R CB -0.446 29.804 30.300 -0.082 0.000 0.876 285 R HN 0.475 nan 8.270 nan 0.000 0.457 286 G N 0.247 108.978 108.800 -0.115 0.000 2.480 286 G HA2 -0.276 3.635 3.960 -0.081 0.000 0.216 286 G HA3 -0.276 3.635 3.960 -0.081 0.000 0.216 286 G C 0.859 175.643 174.900 -0.193 0.000 1.200 286 G CA 0.595 45.562 45.100 -0.222 0.000 0.782 286 G HN 0.360 nan 8.290 nan 0.000 0.554 287 Y N 1.035 121.316 120.300 -0.032 0.000 2.751 287 Y HA 0.053 4.566 4.550 -0.062 0.000 0.310 287 Y C 2.402 178.320 175.900 0.031 0.000 1.176 287 Y CA -0.220 57.876 58.100 -0.008 0.000 1.360 287 Y CB -0.404 38.043 38.460 -0.023 0.000 0.999 287 Y HN 0.186 nan 8.280 nan 0.000 0.532 288 I N -1.006 119.631 120.570 0.112 0.000 2.163 288 I HA -0.288 3.833 4.170 -0.081 0.000 0.240 288 I C 2.361 178.558 176.117 0.133 0.000 1.081 288 I CA 1.341 62.708 61.300 0.111 0.000 1.353 288 I CB -0.786 37.197 38.000 -0.029 0.000 1.054 288 I HN 0.107 nan 8.210 nan 0.000 0.407 289 T N 0.627 115.200 114.554 0.033 0.000 2.570 289 T HA -0.241 4.060 4.350 -0.081 0.000 0.266 289 T C 1.917 176.688 174.700 0.119 0.000 1.071 289 T CA 2.641 64.764 62.100 0.038 0.000 1.172 289 T CB -0.490 68.365 68.868 -0.022 0.000 0.864 289 T HN 0.414 nan 8.240 nan 0.000 0.421 290 T N 1.970 116.590 114.554 0.108 0.000 2.684 290 T HA -0.078 4.224 4.350 -0.081 0.000 0.267 290 T C 2.306 177.106 174.700 0.166 0.000 1.036 290 T CA 1.308 63.486 62.100 0.131 0.000 1.148 290 T CB -0.657 68.318 68.868 0.178 0.000 0.863 290 T HN 0.449 nan 8.240 nan 0.000 0.436 291 A N 0.327 123.276 122.820 0.216 0.000 1.902 291 A HA -0.069 4.203 4.320 -0.081 0.000 0.217 291 A C 2.094 179.773 177.584 0.158 0.000 1.181 291 A CA 1.315 53.467 52.037 0.192 0.000 0.623 291 A CB -1.064 18.071 19.000 0.224 0.000 0.818 291 A HN 0.596 nan 8.150 nan 0.000 0.443 292 Y N 0.106 120.455 120.300 0.081 0.000 2.242 292 Y HA -0.135 4.392 4.550 -0.039 0.000 0.291 292 Y C 2.386 178.317 175.900 0.051 0.000 1.137 292 Y CA 1.615 59.755 58.100 0.067 0.000 1.181 292 Y CB 0.003 38.497 38.460 0.056 0.000 0.989 292 Y HN 0.422 nan 8.280 nan 0.000 0.527 293 E N -0.382 119.927 120.200 0.180 0.000 2.427 293 E HA -0.109 4.192 4.350 -0.081 0.000 0.196 293 E C 1.071 177.713 176.600 0.069 0.000 1.028 293 E CA 0.251 56.715 56.400 0.107 0.000 0.864 293 E CB -0.071 29.678 29.700 0.082 0.000 0.813 293 E HN 0.436 nan 8.360 nan 0.000 0.514 294 N N 0.411 119.150 118.700 0.065 0.000 2.521 294 N HA -0.044 4.648 4.740 -0.081 0.000 0.188 294 N C 1.401 176.913 175.510 0.003 0.000 1.146 294 N CA 0.287 53.361 53.050 0.040 0.000 0.893 294 N CB 0.507 39.025 38.487 0.052 0.000 0.975 294 N HN 0.041 nan 8.380 nan 0.000 0.451 295 V N 1.017 120.934 119.914 0.005 0.000 2.446 295 V HA -0.018 4.054 4.120 -0.081 0.000 0.244 295 V C -1.447 174.650 176.094 0.006 0.000 1.039 295 V CA 0.872 63.162 62.300 -0.016 0.000 1.045 295 V CB -1.138 30.662 31.823 -0.038 0.000 0.681 295 V HN 0.094 nan 8.190 nan 0.000 0.459 296 P HA 0.181 nan 4.420 nan 0.000 0.231 296 P C -0.210 177.165 177.300 0.124 0.000 1.756 296 P CA 0.313 63.460 63.100 0.079 0.000 0.990 296 P CB -0.492 31.268 31.700 0.101 0.000 1.973 297 L N -0.139 121.128 121.223 0.073 0.000 2.464 297 L HA 0.232 4.524 4.340 -0.081 0.000 0.264 297 L C 0.440 177.457 176.870 0.246 0.000 1.199 297 L CA -0.453 54.436 54.840 0.081 0.000 0.818 297 L CB 0.294 42.348 42.059 -0.008 0.000 1.102 297 L HN 0.162 nan 8.230 nan 0.000 0.473 298 W N 2.318 123.579 121.300 -0.065 0.000 2.338 298 W HA 0.348 4.958 4.660 -0.083 0.000 0.307 298 W C 0.786 177.268 176.519 -0.063 0.000 1.167 298 W CA -0.389 56.870 57.345 -0.143 0.000 1.208 298 W CB -0.297 29.118 29.460 -0.075 0.000 1.228 298 W HN 0.514 nan 8.180 nan 0.000 0.499 299 H N 0.766 119.928 119.070 0.153 0.000 1.452 299 H HA -0.305 4.204 4.556 -0.079 0.000 0.090 299 H C 1.340 176.703 175.328 0.059 0.000 0.973 299 H CA 1.828 57.919 56.048 0.073 0.000 1.901 299 H CB -1.030 28.773 29.762 0.069 0.000 2.257 299 H HN 0.301 nan 8.280 nan 0.000 0.961 300 E N 2.428 122.757 120.200 0.215 0.000 2.077 300 E HA -0.037 4.265 4.350 -0.081 0.000 0.193 300 E C 1.230 177.875 176.600 0.075 0.000 0.989 300 E CA 1.860 58.319 56.400 0.099 0.000 0.800 300 E CB 0.123 29.859 29.700 0.060 0.000 0.746 300 E HN 0.477 nan 8.360 nan 0.000 0.452 301 R N -0.508 120.059 120.500 0.112 0.000 2.728 301 R HA 0.387 4.678 4.340 -0.081 0.000 0.274 301 R C -2.062 174.302 176.300 0.107 0.000 1.032 301 R CA -0.726 55.421 56.100 0.078 0.000 0.866 301 R CB 0.997 31.327 30.300 0.050 0.000 1.263 301 R HN -0.038 nan 8.270 nan 0.000 0.475 302 D N 0.920 121.362 120.400 0.069 0.000 2.661 302 D HA 0.202 4.794 4.640 -0.081 0.000 0.228 302 D C -0.523 175.834 176.300 0.093 0.000 1.210 302 D CA -0.887 53.132 54.000 0.032 0.000 0.826 302 D CB 1.462 42.206 40.800 -0.093 0.000 1.542 302 D HN 0.587 nan 8.370 nan 0.000 0.447 303 I N 1.268 121.862 120.570 0.041 0.000 3.793 303 I HA -0.048 4.073 4.170 -0.081 0.000 0.315 303 I C 1.613 177.681 176.117 -0.081 0.000 1.275 303 I CA 0.485 61.798 61.300 0.022 0.000 1.214 303 I CB 0.006 37.976 38.000 -0.050 0.000 1.018 303 I HN 0.552 nan 8.210 nan 0.000 0.439 304 S N 0.380 116.052 115.700 -0.048 0.000 2.402 304 S HA -0.332 4.089 4.470 -0.081 0.000 0.233 304 S C 1.971 176.531 174.600 -0.067 0.000 1.030 304 S CA 1.847 59.999 58.200 -0.081 0.000 1.003 304 S CB -0.952 62.186 63.200 -0.103 0.000 0.813 304 S HN 0.795 nan 8.310 nan 0.000 0.477 305 H N 0.008 119.025 119.070 -0.087 0.000 2.456 305 H HA 0.172 4.678 4.556 -0.084 0.000 0.296 305 H C 2.179 177.460 175.328 -0.078 0.000 1.079 305 H CA 1.281 57.278 56.048 -0.085 0.000 1.322 305 H CB -0.591 29.103 29.762 -0.114 0.000 1.388 305 H HN 0.401 nan 8.280 nan 0.000 0.538 306 S N 0.138 115.313 115.700 -0.874 0.000 2.371 306 S HA -0.181 4.240 4.470 -0.081 0.000 0.224 306 S C 2.363 176.805 174.600 -0.263 0.000 1.029 306 S CA 1.055 58.878 58.200 -0.629 0.000 0.978 306 S CB -0.589 62.267 63.200 -0.574 0.000 0.833 306 S HN 0.743 nan 8.310 nan 0.000 0.466 307 S N 1.393 116.975 115.700 -0.197 0.000 2.383 307 S HA 0.092 4.513 4.470 -0.081 0.000 0.227 307 S C 2.038 176.588 174.600 -0.083 0.000 1.026 307 S CA 1.038 59.170 58.200 -0.113 0.000 0.981 307 S CB -0.719 62.428 63.200 -0.089 0.000 0.818 307 S HN 0.584 nan 8.310 nan 0.000 0.472 308 A N 2.579 125.355 122.820 -0.073 0.000 1.968 308 A HA -0.028 4.243 4.320 -0.081 0.000 0.217 308 A C 2.178 179.739 177.584 -0.039 0.000 1.169 308 A CA 1.232 53.257 52.037 -0.020 0.000 0.638 308 A CB -0.543 18.465 19.000 0.013 0.000 0.812 308 A HN 0.858 nan 8.150 nan 0.000 0.446 309 E N -0.681 119.474 120.200 -0.075 0.000 2.479 309 E HA 0.034 4.335 4.350 -0.081 0.000 0.193 309 E C 1.694 178.215 176.600 -0.132 0.000 1.049 309 E CA -0.155 56.191 56.400 -0.090 0.000 0.870 309 E CB -0.158 29.518 29.700 -0.040 0.000 0.944 309 E HN 0.542 nan 8.360 nan 0.000 0.492 310 R N 0.631 121.060 120.500 -0.117 0.000 2.075 310 R HA 0.010 4.301 4.340 -0.081 0.000 0.232 310 R C 2.181 178.375 176.300 -0.177 0.000 1.126 310 R CA 1.509 57.537 56.100 -0.120 0.000 0.963 310 R CB -0.103 30.148 30.300 -0.082 0.000 0.858 310 R HN 0.243 nan 8.270 nan 0.000 0.435 311 I N -0.037 120.441 120.570 -0.153 0.000 2.339 311 I HA -0.191 3.931 4.170 -0.081 0.000 0.245 311 I C 2.602 178.515 176.117 -0.340 0.000 1.096 311 I CA 0.778 61.979 61.300 -0.165 0.000 1.408 311 I CB -0.118 37.860 38.000 -0.036 0.000 1.092 311 I HN 0.185 nan 8.210 nan 0.000 0.423 312 M N 0.979 120.337 119.600 -0.402 0.000 2.099 312 M HA -0.183 4.248 4.480 -0.081 0.000 0.262 312 M C 2.282 178.195 176.300 -0.644 0.000 1.067 312 M CA 1.976 56.788 55.300 -0.813 0.000 1.124 312 M CB -0.025 32.291 32.600 -0.474 0.000 1.353 312 M HN 0.157 nan 8.290 nan 0.000 0.410 313 L N -0.014 120.922 121.223 -0.478 0.000 2.017 313 L HA -0.121 4.171 4.340 -0.081 0.000 0.208 313 L C -0.629 175.672 176.870 -0.948 0.000 1.073 313 L CA 1.173 55.715 54.840 -0.497 0.000 0.745 313 L CB -2.336 39.509 42.059 -0.357 0.000 0.894 313 L HN 0.263 nan 8.230 nan 0.000 0.432 314 P HA -0.095 nan 4.420 nan 0.000 0.213 314 P C 0.899 177.795 177.300 -0.674 0.000 1.170 314 P CA 1.134 63.323 63.100 -1.518 0.000 0.889 314 P CB 0.031 31.124 31.700 -1.012 0.000 0.782 315 D N -0.651 119.459 120.400 -0.482 0.000 2.204 315 D HA -0.165 4.426 4.640 -0.081 0.000 0.189 315 D C 1.981 178.125 176.300 -0.259 0.000 1.006 315 D CA 1.277 55.093 54.000 -0.308 0.000 0.855 315 D CB -1.049 39.546 40.800 -0.343 0.000 0.946 315 D HN -0.118 nan 8.370 nan 0.000 0.448 316 V N 0.403 120.102 119.914 -0.359 0.000 2.358 316 V HA -0.221 3.850 4.120 -0.081 0.000 0.246 316 V C 2.609 178.633 176.094 -0.117 0.000 1.047 316 V CA 2.196 64.363 62.300 -0.222 0.000 1.035 316 V CB -0.847 30.825 31.823 -0.253 0.000 0.658 316 V HN 0.443 nan 8.190 nan 0.000 0.452 317 T N -1.482 113.019 114.554 -0.089 0.000 2.812 317 T HA -0.080 4.221 4.350 -0.081 0.000 0.264 317 T C 1.854 176.611 174.700 0.094 0.000 1.042 317 T CA 1.460 63.608 62.100 0.081 0.000 1.140 317 T CB -0.415 68.654 68.868 0.334 0.000 0.870 317 T HN 0.364 nan 8.240 nan 0.000 0.445 318 I N 2.060 122.658 120.570 0.045 0.000 2.179 318 I HA -0.103 4.018 4.170 -0.081 0.000 0.242 318 I C 3.269 179.432 176.117 0.077 0.000 1.088 318 I CA 1.226 62.575 61.300 0.083 0.000 1.357 318 I CB -0.725 37.300 38.000 0.041 0.000 1.051 318 I HN 0.332 nan 8.210 nan 0.000 0.409 319 A N 0.815 123.649 122.820 0.023 0.000 1.883 319 A HA -0.251 4.020 4.320 -0.081 0.000 0.217 319 A C 2.264 179.886 177.584 0.063 0.000 1.186 319 A CA 1.838 53.900 52.037 0.041 0.000 0.624 319 A CB -0.898 18.095 19.000 -0.012 0.000 0.822 319 A HN 0.404 nan 8.150 nan 0.000 0.444 320 L N 0.160 121.389 121.223 0.009 0.000 2.093 320 L HA -0.110 4.182 4.340 -0.081 0.000 0.208 320 L C 1.923 178.782 176.870 -0.019 0.000 1.085 320 L CA 2.693 57.514 54.840 -0.032 0.000 0.755 320 L CB -0.638 41.381 42.059 -0.067 0.000 0.904 320 L HN 0.493 nan 8.230 nan 0.000 0.435 321 D N -1.593 118.828 120.400 0.036 0.000 2.097 321 D HA -0.314 4.277 4.640 -0.081 0.000 0.195 321 D C 2.170 178.505 176.300 0.058 0.000 0.989 321 D CA 1.739 55.764 54.000 0.042 0.000 0.827 321 D CB -0.350 40.503 40.800 0.088 0.000 0.966 321 D HN 0.528 nan 8.370 nan 0.000 0.456 322 Y N 0.534 120.826 120.300 -0.012 0.000 2.200 322 Y HA -0.019 4.481 4.550 -0.083 0.000 0.290 322 Y C 2.137 178.011 175.900 -0.043 0.000 1.137 322 Y CA 1.944 60.042 58.100 -0.004 0.000 1.163 322 Y CB -0.496 37.986 38.460 0.037 0.000 0.988 322 Y HN 0.018 nan 8.280 nan 0.000 0.518 323 A N 0.621 123.393 122.820 -0.081 0.000 1.898 323 A HA -0.130 4.141 4.320 -0.081 0.000 0.216 323 A C 2.254 179.685 177.584 -0.255 0.000 1.181 323 A CA 1.728 53.633 52.037 -0.220 0.000 0.620 323 A CB -1.109 17.807 19.000 -0.140 0.000 0.819 323 A HN 0.576 nan 8.150 nan 0.000 0.442 324 L N -0.496 120.600 121.223 -0.211 0.000 2.046 324 L HA -0.185 4.106 4.340 -0.081 0.000 0.208 324 L C 2.558 179.271 176.870 -0.261 0.000 1.077 324 L CA 1.488 56.174 54.840 -0.257 0.000 0.747 324 L CB -0.419 41.539 42.059 -0.169 0.000 0.896 324 L HN 0.528 nan 8.230 nan 0.000 0.432 325 N N -0.262 118.322 118.700 -0.193 0.000 2.290 325 N HA -0.156 4.535 4.740 -0.081 0.000 0.179 325 N C 2.035 177.438 175.510 -0.178 0.000 1.016 325 N CA 0.547 53.509 53.050 -0.147 0.000 0.871 325 N CB 0.214 38.651 38.487 -0.083 0.000 0.987 325 N HN 0.217 nan 8.380 nan 0.000 0.431 326 R N -0.236 120.079 120.500 -0.308 0.000 2.096 326 R HA -0.120 4.171 4.340 -0.081 0.000 0.235 326 R C 1.910 178.119 176.300 -0.151 0.000 1.127 326 R CA 1.170 57.090 56.100 -0.300 0.000 0.968 326 R CB -0.280 29.675 30.300 -0.575 0.000 0.861 326 R HN 0.151 nan 8.270 nan 0.000 0.440 327 F N 0.699 120.457 119.950 -0.319 0.000 2.416 327 F HA -0.006 4.476 4.527 -0.075 0.000 0.296 327 F C 1.979 177.634 175.800 -0.242 0.000 1.099 327 F CA 1.250 59.090 58.000 -0.267 0.000 1.427 327 F CB -0.045 38.747 39.000 -0.347 0.000 1.079 327 F HN -0.054 nan 8.300 nan 0.000 0.536 328 T N 0.384 114.766 114.554 -0.287 0.000 2.746 328 T HA -0.186 4.116 4.350 -0.081 0.000 0.267 328 T C 1.803 176.496 174.700 -0.012 0.000 1.039 328 T CA 1.598 63.628 62.100 -0.117 0.000 1.142 328 T CB -0.261 68.586 68.868 -0.035 0.000 0.866 328 T HN 0.222 nan 8.240 nan 0.000 0.444 329 N N 0.931 119.624 118.700 -0.012 0.000 2.135 329 N HA 0.079 4.771 4.740 -0.081 0.000 0.186 329 N C 1.947 177.540 175.510 0.139 0.000 1.027 329 N CA 0.798 53.899 53.050 0.085 0.000 0.849 329 N CB -0.405 38.188 38.487 0.177 0.000 1.002 329 N HN 0.357 nan 8.380 nan 0.000 0.425 330 I N 0.692 121.320 120.570 0.096 0.000 2.118 330 I HA -0.279 3.842 4.170 -0.081 0.000 0.241 330 I C 2.134 178.230 176.117 -0.034 0.000 1.070 330 I CA 1.040 62.408 61.300 0.114 0.000 1.327 330 I CB -0.302 37.590 38.000 -0.180 0.000 1.034 330 I HN -0.076 nan 8.210 nan 0.000 0.405 331 V N 0.537 120.327 119.914 -0.206 0.000 2.295 331 V HA -0.323 3.748 4.120 -0.081 0.000 0.246 331 V C 2.166 178.273 176.094 0.021 0.000 1.049 331 V CA 2.310 64.565 62.300 -0.076 0.000 1.024 331 V CB -0.649 31.200 31.823 0.044 0.000 0.648 331 V HN 0.465 nan 8.190 nan 0.000 0.447 332 D N 0.250 120.672 120.400 0.036 0.000 2.087 332 D HA -0.196 4.395 4.640 -0.081 0.000 0.192 332 D C 2.348 178.644 176.300 -0.008 0.000 0.993 332 D CA 1.621 55.642 54.000 0.035 0.000 0.828 332 D CB -0.130 40.691 40.800 0.036 0.000 0.968 332 D HN 0.340 nan 8.370 nan 0.000 0.448 333 R N -0.603 119.867 120.500 -0.050 0.000 2.235 333 R HA 0.049 4.341 4.340 -0.081 0.000 0.213 333 R C 0.439 176.680 176.300 -0.097 0.000 1.059 333 R CA -0.329 55.694 56.100 -0.130 0.000 0.997 333 R CB -0.366 29.731 30.300 -0.338 0.000 0.884 333 R HN 0.186 nan 8.270 nan 0.000 0.462 334 L N 2.125 123.321 121.223 -0.045 0.000 2.678 334 L HA -0.088 4.203 4.340 -0.081 0.000 0.285 334 L C -0.397 176.379 176.870 -0.158 0.000 1.233 334 L CA 1.326 56.128 54.840 -0.063 0.000 0.920 334 L CB 0.531 42.569 42.059 -0.034 0.000 1.176 334 L HN -0.056 nan 8.230 nan 0.000 0.495 335 T N 5.465 119.884 114.554 -0.225 0.000 2.728 335 T HA 0.411 4.712 4.350 -0.081 0.000 0.296 335 T C -0.282 174.053 174.700 -0.608 0.000 0.940 335 T CA -0.371 61.497 62.100 -0.387 0.000 1.013 335 T CB 0.626 69.235 68.868 -0.431 0.000 0.912 335 T HN 0.379 nan 8.240 nan 0.000 0.484 336 V N 5.197 124.754 119.914 -0.596 0.000 2.370 336 V HA 0.362 4.434 4.120 -0.081 0.000 0.279 336 V C -0.449 175.351 176.094 -0.489 0.000 1.029 336 V CA -0.748 61.141 62.300 -0.684 0.000 0.870 336 V CB 0.626 31.838 31.823 -1.019 0.000 0.984 336 V HN 0.774 nan 8.190 nan 0.000 0.451 337 F N 3.699 123.545 119.950 -0.173 0.000 2.451 337 F HA 0.329 4.807 4.527 -0.082 0.000 0.356 337 F C 1.541 177.303 175.800 -0.062 0.000 1.178 337 F CA -0.455 57.498 58.000 -0.079 0.000 1.210 337 F CB 0.069 39.033 39.000 -0.060 0.000 1.504 337 F HN 0.599 nan 8.300 nan 0.000 0.598 338 E N 0.600 120.867 120.200 0.112 0.000 2.160 338 E HA -0.208 4.093 4.350 -0.081 0.000 0.195 338 E C 1.149 177.807 176.600 0.097 0.000 0.991 338 E CA 1.307 57.767 56.400 0.100 0.000 0.810 338 E CB 0.134 29.904 29.700 0.117 0.000 0.742 338 E HN 0.576 nan 8.360 nan 0.000 0.466 339 D N 0.311 120.777 120.400 0.110 0.000 2.137 339 D HA -0.066 4.525 4.640 -0.081 0.000 0.202 339 D C 1.685 178.024 176.300 0.065 0.000 0.970 339 D CA 0.545 54.593 54.000 0.080 0.000 0.837 339 D CB -0.197 40.646 40.800 0.072 0.000 0.981 339 D HN 0.047 nan 8.370 nan 0.000 0.475 340 N N 0.643 119.386 118.700 0.071 0.000 2.149 340 N HA -0.108 4.583 4.740 -0.081 0.000 0.188 340 N C 1.947 177.485 175.510 0.045 0.000 1.019 340 N CA 0.744 53.816 53.050 0.037 0.000 0.857 340 N CB -0.264 38.230 38.487 0.012 0.000 0.997 340 N HN 0.278 nan 8.380 nan 0.000 0.426 341 M N -0.037 119.597 119.600 0.056 0.000 2.065 341 M HA -0.156 4.276 4.480 -0.081 0.000 0.259 341 M C 2.161 178.484 176.300 0.038 0.000 1.069 341 M CA 1.441 56.763 55.300 0.036 0.000 1.110 341 M CB -0.173 32.447 32.600 0.032 0.000 1.328 341 M HN -0.037 nan 8.290 nan 0.000 0.405 342 R N 0.915 121.449 120.500 0.057 0.000 2.115 342 R HA -0.065 4.226 4.340 -0.081 0.000 0.230 342 R C 1.615 177.957 176.300 0.070 0.000 1.111 342 R CA 1.475 57.616 56.100 0.068 0.000 0.976 342 R CB -0.623 29.722 30.300 0.075 0.000 0.870 342 R HN 0.372 nan 8.270 nan 0.000 0.445 343 N N 0.678 119.412 118.700 0.058 0.000 2.106 343 N HA -0.117 4.575 4.740 -0.081 0.000 0.188 343 N C 1.091 176.635 175.510 0.057 0.000 1.029 343 N CA 1.299 54.382 53.050 0.055 0.000 0.848 343 N CB -0.444 38.066 38.487 0.038 0.000 1.007 343 N HN 0.270 nan 8.380 nan 0.000 0.423 344 N N 1.534 120.263 118.700 0.048 0.000 2.272 344 N HA -0.060 4.631 4.740 -0.081 0.000 0.185 344 N C 1.793 177.347 175.510 0.073 0.000 1.014 344 N CA 0.305 53.396 53.050 0.069 0.000 0.870 344 N CB -0.227 38.290 38.487 0.051 0.000 0.975 344 N HN 0.368 nan 8.380 nan 0.000 0.433 345 I N 0.845 121.432 120.570 0.028 0.000 2.315 345 I HA -0.230 3.892 4.170 -0.081 0.000 0.251 345 I C 0.573 176.754 176.117 0.107 0.000 1.125 345 I CA 1.314 62.632 61.300 0.030 0.000 1.392 345 I CB -0.141 37.908 38.000 0.081 0.000 1.065 345 I HN 0.007 nan 8.210 nan 0.000 0.424 346 D N 0.290 120.762 120.400 0.119 0.000 2.427 346 D HA 0.035 4.627 4.640 -0.081 0.000 0.224 346 D C 1.544 177.828 176.300 -0.026 0.000 1.157 346 D CA 0.095 54.168 54.000 0.121 0.000 0.828 346 D CB 0.393 41.289 40.800 0.161 0.000 0.974 346 D HN 0.281 nan 8.370 nan 0.000 0.498 347 K N 0.167 120.547 120.400 -0.033 0.000 2.296 347 K HA -0.035 4.237 4.320 -0.081 0.000 0.200 347 K C 1.489 177.821 176.600 -0.447 0.000 1.048 347 K CA 0.815 56.966 56.287 -0.227 0.000 0.966 347 K CB 0.303 32.766 32.500 -0.063 0.000 0.754 347 K HN 0.098 nan 8.250 nan 0.000 0.466 348 T N -1.823 112.636 114.554 -0.157 0.000 3.188 348 T HA 0.072 4.373 4.350 -0.081 0.000 0.250 348 T C 0.253 175.060 174.700 0.179 0.000 1.077 348 T CA -0.322 61.787 62.100 0.015 0.000 0.967 348 T CB -0.450 68.414 68.868 -0.006 0.000 1.006 348 T HN 0.162 nan 8.240 nan 0.000 0.552 349 F N 1.060 121.168 119.950 0.264 0.000 3.057 349 F HA -0.138 4.341 4.527 -0.081 0.000 0.287 349 F C 1.520 177.544 175.800 0.372 0.000 0.834 349 F CA 0.667 58.840 58.000 0.289 0.000 1.147 349 F CB -2.285 36.892 39.000 0.294 0.000 1.245 349 F HN 0.584 nan 8.300 nan 0.000 0.509 350 G N -0.640 108.443 108.800 0.471 0.000 2.159 350 G HA2 -0.345 3.566 3.960 -0.081 0.000 0.256 350 G HA3 -0.345 3.566 3.960 -0.081 0.000 0.256 350 G C 0.890 175.991 174.900 0.335 0.000 0.977 350 G CA 0.191 45.673 45.100 0.636 0.000 0.652 350 G HN 0.550 nan 8.290 nan 0.000 0.531 351 L N 0.741 121.992 121.223 0.046 0.000 2.362 351 L HA 0.069 4.361 4.340 -0.081 0.000 0.219 351 L C 2.907 179.555 176.870 -0.371 0.000 1.134 351 L CA 1.433 56.072 54.840 -0.336 0.000 0.807 351 L CB -0.388 41.495 42.059 -0.295 0.000 0.927 351 L HN 0.676 nan 8.230 nan 0.000 0.447 352 I N -4.038 116.305 120.570 -0.378 0.000 2.830 352 I HA -0.166 3.956 4.170 -0.081 0.000 0.263 352 I C 1.110 176.889 176.117 -0.564 0.000 1.230 352 I CA 1.183 62.179 61.300 -0.507 0.000 1.480 352 I CB -0.309 37.329 38.000 -0.604 0.000 1.095 352 I HN 0.006 nan 8.210 nan 0.000 0.455 353 F N 1.659 121.511 119.950 -0.163 0.000 2.730 353 F HA 0.238 4.717 4.527 -0.080 0.000 0.295 353 F C 2.308 177.964 175.800 -0.238 0.000 1.143 353 F CA 0.027 57.889 58.000 -0.229 0.000 1.367 353 F CB -0.077 38.640 39.000 -0.471 0.000 0.970 353 F HN 0.140 nan 8.300 nan 0.000 0.514 354 S N -0.377 115.250 115.700 -0.123 0.000 2.362 354 S HA -0.220 4.202 4.470 -0.081 0.000 0.221 354 S C 1.996 176.600 174.600 0.008 0.000 1.032 354 S CA 0.857 59.003 58.200 -0.090 0.000 0.973 354 S CB -0.498 62.503 63.200 -0.332 0.000 0.849 354 S HN 0.519 nan 8.310 nan 0.000 0.465 355 Q N 0.997 120.788 119.800 -0.016 0.000 2.181 355 Q HA -0.124 4.167 4.340 -0.081 0.000 0.205 355 Q C 2.380 178.399 176.000 0.032 0.000 0.980 355 Q CA 1.164 56.981 55.803 0.024 0.000 0.862 355 Q CB -0.093 28.659 28.738 0.023 0.000 0.905 355 Q HN 0.578 nan 8.270 nan 0.000 0.429 356 R N -0.682 119.832 120.500 0.022 0.000 2.115 356 R HA -0.062 4.229 4.340 -0.081 0.000 0.226 356 R C 2.266 178.571 176.300 0.009 0.000 1.100 356 R CA 1.101 57.196 56.100 -0.008 0.000 0.980 356 R CB -0.056 30.227 30.300 -0.029 0.000 0.875 356 R HN 0.168 nan 8.270 nan 0.000 0.445 357 V N 1.405 121.345 119.914 0.044 0.000 2.379 357 V HA -0.207 3.865 4.120 -0.081 0.000 0.245 357 V C 2.242 178.386 176.094 0.085 0.000 1.044 357 V CA 1.171 63.523 62.300 0.086 0.000 1.036 357 V CB -0.441 31.483 31.823 0.168 0.000 0.664 357 V HN 0.172 nan 8.190 nan 0.000 0.453 358 L N -0.147 121.131 121.223 0.092 0.000 1.956 358 L HA -0.205 4.087 4.340 -0.081 0.000 0.216 358 L C 2.293 179.207 176.870 0.074 0.000 1.073 358 L CA 2.023 56.919 54.840 0.093 0.000 0.762 358 L CB -0.692 41.434 42.059 0.112 0.000 0.889 358 L HN 0.175 nan 8.230 nan 0.000 0.433 359 L N -0.798 120.458 121.223 0.056 0.000 2.051 359 L HA -0.309 3.983 4.340 -0.081 0.000 0.214 359 L C 2.574 179.461 176.870 0.027 0.000 1.076 359 L CA 1.547 56.408 54.840 0.036 0.000 0.758 359 L CB -0.832 41.236 42.059 0.015 0.000 0.890 359 L HN 0.486 nan 8.230 nan 0.000 0.433 360 A N -0.542 122.292 122.820 0.024 0.000 2.019 360 A HA -0.146 4.125 4.320 -0.081 0.000 0.219 360 A C 2.192 179.793 177.584 0.028 0.000 1.164 360 A CA 1.312 53.361 52.037 0.020 0.000 0.644 360 A CB -0.443 18.571 19.000 0.022 0.000 0.805 360 A HN 0.408 nan 8.150 nan 0.000 0.449 361 L N -0.934 120.313 121.223 0.040 0.000 2.068 361 L HA -0.038 4.253 4.340 -0.081 0.000 0.204 361 L C 2.409 179.301 176.870 0.037 0.000 1.076 361 L CA 0.883 55.747 54.840 0.040 0.000 0.753 361 L CB -0.415 41.674 42.059 0.051 0.000 0.910 361 L HN 0.333 nan 8.230 nan 0.000 0.439 362 I N 0.208 120.804 120.570 0.043 0.000 2.226 362 I HA -0.273 3.848 4.170 -0.081 0.000 0.245 362 I C 0.805 176.938 176.117 0.026 0.000 1.100 362 I CA 1.397 62.720 61.300 0.038 0.000 1.374 362 I CB -0.383 37.642 38.000 0.043 0.000 1.057 362 I HN 0.326 nan 8.210 nan 0.000 0.413 363 N N 1.534 120.248 118.700 0.023 0.000 2.683 363 N HA 0.005 4.696 4.740 -0.081 0.000 0.256 363 N C 0.502 176.020 175.510 0.014 0.000 1.270 363 N CA 0.123 53.183 53.050 0.016 0.000 0.954 363 N CB 0.121 38.615 38.487 0.012 0.000 1.289 363 N HN 0.226 nan 8.380 nan 0.000 0.508 364 K N -0.394 120.016 120.400 0.017 0.000 3.017 364 K HA 0.110 4.381 4.320 -0.081 0.000 0.178 364 K C 0.409 177.018 176.600 0.015 0.000 1.103 364 K CA 0.067 56.362 56.287 0.014 0.000 1.084 364 K CB 0.143 32.652 32.500 0.015 0.000 0.711 364 K HN 0.231 nan 8.250 nan 0.000 0.416 365 G N 1.549 110.358 108.800 0.015 0.000 2.176 365 G HA2 -0.306 3.605 3.960 -0.081 0.000 0.253 365 G HA3 -0.306 3.605 3.960 -0.081 0.000 0.253 365 G C -0.027 174.883 174.900 0.017 0.000 0.979 365 G CA 0.526 45.635 45.100 0.014 0.000 0.641 365 G HN 0.342 nan 8.290 nan 0.000 0.530 366 M N 0.927 120.540 119.600 0.022 0.000 2.291 366 M HA 0.641 5.072 4.480 -0.081 0.000 0.324 366 M C 0.702 177.019 176.300 0.029 0.000 1.148 366 M CA -0.552 54.764 55.300 0.027 0.000 1.104 366 M CB 1.448 34.068 32.600 0.033 0.000 1.483 366 M HN -0.028 nan 8.290 nan 0.000 0.467 367 V N 3.374 123.307 119.914 0.031 0.000 2.834 367 V HA 0.158 4.229 4.120 -0.081 0.000 0.301 367 V C 1.193 177.310 176.094 0.039 0.000 1.066 367 V CA -0.047 62.271 62.300 0.029 0.000 1.052 367 V CB 1.391 33.230 31.823 0.026 0.000 1.021 367 V HN 0.916 nan 8.190 nan 0.000 0.480 368 R N 1.265 121.781 120.500 0.028 0.000 2.200 368 R HA -0.165 4.126 4.340 -0.081 0.000 0.234 368 R C 1.661 177.986 176.300 0.040 0.000 1.127 368 R CA 1.798 57.914 56.100 0.027 0.000 0.989 368 R CB 0.163 30.462 30.300 -0.002 0.000 0.869 368 R HN 0.781 nan 8.270 nan 0.000 0.459 369 E N -0.667 119.558 120.200 0.042 0.000 2.290 369 E HA -0.034 4.267 4.350 -0.081 0.000 0.197 369 E C 1.370 178.039 176.600 0.115 0.000 0.948 369 E CA 0.356 56.798 56.400 0.069 0.000 0.895 369 E CB 0.232 29.949 29.700 0.028 0.000 0.865 369 E HN 0.247 nan 8.360 nan 0.000 0.486 370 E N 0.016 120.264 120.200 0.080 0.000 2.085 370 E HA -0.225 4.076 4.350 -0.081 0.000 0.194 370 E C 1.739 178.393 176.600 0.089 0.000 0.994 370 E CA 1.197 57.641 56.400 0.073 0.000 0.801 370 E CB -0.076 29.654 29.700 0.050 0.000 0.743 370 E HN 0.276 nan 8.360 nan 0.000 0.453 371 A N -0.174 122.706 122.820 0.101 0.000 2.014 371 A HA -0.160 4.111 4.320 -0.081 0.000 0.218 371 A C 1.902 179.569 177.584 0.139 0.000 1.163 371 A CA 0.978 53.078 52.037 0.105 0.000 0.652 371 A CB -0.644 18.416 19.000 0.099 0.000 0.808 371 A HN 0.499 nan 8.150 nan 0.000 0.449 372 Y N 0.677 121.000 120.300 0.038 0.000 2.314 372 Y HA -0.114 4.387 4.550 -0.081 0.000 0.293 372 Y C 1.172 177.100 175.900 0.047 0.000 1.129 372 Y CA 1.778 59.903 58.100 0.041 0.000 1.201 372 Y CB 0.088 38.565 38.460 0.028 0.000 0.999 372 Y HN 0.334 nan 8.280 nan 0.000 0.541 373 D N -0.719 119.762 120.400 0.135 0.000 2.349 373 D HA -0.006 4.585 4.640 -0.081 0.000 0.215 373 D C 0.837 177.157 176.300 0.033 0.000 1.016 373 D CA 0.791 54.834 54.000 0.071 0.000 0.870 373 D CB 0.043 40.899 40.800 0.093 0.000 0.917 373 D HN 0.304 nan 8.370 nan 0.000 0.524 374 K N 0.147 120.567 120.400 0.034 0.000 2.514 374 K HA 0.230 4.501 4.320 -0.081 0.000 0.207 374 K C 0.346 176.968 176.600 0.036 0.000 1.035 374 K CA 0.048 56.353 56.287 0.031 0.000 1.113 374 K CB 1.822 34.342 32.500 0.033 0.000 0.846 374 K HN -0.019 nan 8.250 nan 0.000 0.491 375 V N -0.422 119.503 119.914 0.018 0.000 3.442 375 V HA -0.086 3.985 4.120 -0.081 0.000 0.205 375 V C 2.107 178.230 176.094 0.047 0.000 1.320 375 V CA 0.166 62.517 62.300 0.085 0.000 1.306 375 V CB 0.023 31.885 31.823 0.066 0.000 1.267 375 V HN 0.204 nan 8.190 nan 0.000 0.538 376 Q N 0.940 120.641 119.800 -0.165 0.000 2.062 376 Q HA -0.218 4.073 4.340 -0.081 0.000 0.209 376 Q C -0.336 175.634 176.000 -0.050 0.000 0.996 376 Q CA 2.906 58.585 55.803 -0.206 0.000 0.859 376 Q CB -1.064 27.436 28.738 -0.397 0.000 0.920 376 Q HN 0.529 nan 8.270 nan 0.000 0.415 377 P HA -0.116 nan 4.420 nan 0.000 0.219 377 P C 0.666 178.009 177.300 0.072 0.000 1.150 377 P CA 1.401 64.519 63.100 0.030 0.000 0.814 377 P CB -0.117 31.600 31.700 0.028 0.000 0.787 378 K N -0.172 120.294 120.400 0.110 0.000 2.103 378 K HA 0.048 4.320 4.320 -0.081 0.000 0.204 378 K C 2.333 179.119 176.600 0.309 0.000 1.052 378 K CA 1.072 57.463 56.287 0.174 0.000 0.945 378 K CB -0.461 32.125 32.500 0.144 0.000 0.722 378 K HN -0.012 nan 8.250 nan 0.000 0.443 379 A N 1.400 124.422 122.820 0.337 0.000 1.902 379 A HA -0.189 4.082 4.320 -0.081 0.000 0.217 379 A C 2.117 179.752 177.584 0.086 0.000 1.181 379 A CA 1.369 53.487 52.037 0.135 0.000 0.623 379 A CB -0.367 18.529 19.000 -0.173 0.000 0.818 379 A HN 0.120 nan 8.150 nan 0.000 0.443 380 M N -0.342 119.303 119.600 0.074 0.000 2.073 380 M HA -0.134 4.298 4.480 -0.081 0.000 0.258 380 M C 2.188 178.580 176.300 0.153 0.000 1.070 380 M CA 1.577 56.939 55.300 0.102 0.000 1.103 380 M CB -1.221 31.421 32.600 0.070 0.000 1.321 380 M HN 0.449 nan 8.290 nan 0.000 0.405 381 I N -0.573 120.069 120.570 0.121 0.000 2.361 381 I HA -0.260 3.861 4.170 -0.081 0.000 0.251 381 I C 2.301 178.471 176.117 0.088 0.000 1.133 381 I CA 0.773 62.126 61.300 0.089 0.000 1.413 381 I CB -0.381 37.657 38.000 0.064 0.000 1.073 381 I HN 0.231 nan 8.210 nan 0.000 0.424 382 S N -0.232 115.563 115.700 0.159 0.000 2.382 382 S HA -0.217 4.205 4.470 -0.081 0.000 0.228 382 S C 1.657 176.333 174.600 0.126 0.000 1.027 382 S CA 1.240 59.527 58.200 0.145 0.000 0.991 382 S CB -0.341 63.057 63.200 0.330 0.000 0.823 382 S HN 0.587 nan 8.310 nan 0.000 0.469 383 W N 2.049 123.346 121.300 -0.005 0.000 2.407 383 W HA -0.097 4.514 4.660 -0.082 0.000 0.305 383 W C 2.039 178.550 176.519 -0.012 0.000 1.196 383 W CA 0.984 58.351 57.345 0.036 0.000 1.311 383 W CB -0.065 29.418 29.460 0.038 0.000 1.135 383 W HN 0.403 nan 8.180 nan 0.000 0.514 384 E N -0.395 119.831 120.200 0.044 0.000 2.028 384 E HA -0.150 4.152 4.350 -0.081 0.000 0.191 384 E C 1.502 178.018 176.600 -0.140 0.000 0.988 384 E CA 1.577 57.931 56.400 -0.078 0.000 0.799 384 E CB -0.527 29.176 29.700 0.005 0.000 0.755 384 E HN 0.120 nan 8.360 nan 0.000 0.447 385 T N -0.389 114.092 114.554 -0.122 0.000 2.689 385 T HA 0.158 4.459 4.350 -0.081 0.000 0.308 385 T C 0.282 174.782 174.700 -0.333 0.000 1.021 385 T CA -0.514 61.483 62.100 -0.171 0.000 0.973 385 T CB 0.765 69.558 68.868 -0.124 0.000 1.113 385 T HN -0.145 nan 8.240 nan 0.000 0.522 386 K N 1.761 121.940 120.400 -0.369 0.000 2.682 386 K HA 0.380 4.652 4.320 -0.081 0.000 0.189 386 K C -0.669 175.590 176.600 -0.568 0.000 1.062 386 K CA -0.571 55.319 56.287 -0.662 0.000 0.997 386 K CB 0.837 33.189 32.500 -0.246 0.000 1.405 386 K HN 0.895 nan 8.250 nan 0.000 0.588 387 T N -1.793 112.376 114.554 -0.641 0.000 2.933 387 T HA 0.409 4.710 4.350 -0.081 0.000 0.305 387 T C -2.986 171.652 174.700 -0.104 0.000 1.092 387 T CA -2.573 59.381 62.100 -0.242 0.000 1.008 387 T CB 1.968 70.766 68.868 -0.116 0.000 1.102 387 T HN -0.093 nan 8.240 nan 0.000 0.469 388 P HA 0.087 nan 4.420 nan 0.000 0.265 388 P C 0.326 177.806 177.300 0.301 0.000 1.187 388 P CA -0.283 62.992 63.100 0.292 0.000 0.766 388 P CB 0.279 32.099 31.700 0.200 0.000 0.820 389 F N 3.239 123.368 119.950 0.298 0.000 2.234 389 F HA -0.168 4.310 4.527 -0.080 0.000 0.299 389 F C 2.304 178.262 175.800 0.263 0.000 1.087 389 F CA 1.024 59.209 58.000 0.308 0.000 1.340 389 F CB 0.081 39.339 39.000 0.429 0.000 1.031 389 F HN 0.224 nan 8.300 nan 0.000 0.500 390 R N 0.690 121.201 120.500 0.018 0.000 2.070 390 R HA -0.186 4.105 4.340 -0.081 0.000 0.233 390 R C 2.130 178.282 176.300 -0.247 0.000 1.137 390 R CA 2.123 57.978 56.100 -0.407 0.000 0.945 390 R CB -0.406 29.488 30.300 -0.677 0.000 0.845 390 R HN 0.360 nan 8.270 nan 0.000 0.430 391 E N 0.149 120.275 120.200 -0.124 0.000 2.219 391 E HA -0.225 4.076 4.350 -0.081 0.000 0.198 391 E C 1.942 178.497 176.600 -0.076 0.000 0.998 391 E CA 1.139 57.487 56.400 -0.086 0.000 0.818 391 E CB -0.022 29.655 29.700 -0.037 0.000 0.741 391 E HN 0.368 nan 8.360 nan 0.000 0.477 392 L N 0.250 121.432 121.223 -0.069 0.000 2.249 392 L HA -0.070 4.221 4.340 -0.081 0.000 0.207 392 L C 2.195 179.004 176.870 -0.102 0.000 1.090 392 L CA 0.073 54.882 54.840 -0.052 0.000 0.802 392 L CB -0.016 42.053 42.059 0.016 0.000 0.947 392 L HN 0.168 nan 8.230 nan 0.000 0.453 393 I N 0.238 120.681 120.570 -0.212 0.000 2.252 393 I HA -0.246 3.875 4.170 -0.081 0.000 0.245 393 I C 2.276 178.312 176.117 -0.136 0.000 1.102 393 I CA 1.555 62.723 61.300 -0.219 0.000 1.385 393 I CB -0.795 36.994 38.000 -0.352 0.000 1.064 393 I HN 0.358 nan 8.210 nan 0.000 0.414 394 E N 0.220 120.335 120.200 -0.141 0.000 2.204 394 E HA -0.222 4.080 4.350 -0.081 0.000 0.194 394 E C 2.124 178.681 176.600 -0.071 0.000 0.989 394 E CA 0.720 57.056 56.400 -0.106 0.000 0.824 394 E CB -0.015 29.614 29.700 -0.119 0.000 0.756 394 E HN 0.583 nan 8.360 nan 0.000 0.477 395 Q N 0.658 120.421 119.800 -0.063 0.000 2.049 395 Q HA -0.084 4.207 4.340 -0.081 0.000 0.198 395 Q C 1.098 177.078 176.000 -0.032 0.000 0.971 395 Q CA 0.670 56.448 55.803 -0.042 0.000 0.833 395 Q CB 0.067 28.785 28.738 -0.034 0.000 0.896 395 Q HN 0.218 nan 8.270 nan 0.000 0.434 396 D N 1.053 121.434 120.400 -0.033 0.000 2.357 396 D HA -0.054 4.538 4.640 -0.081 0.000 0.242 396 D C -0.624 175.663 176.300 -0.022 0.000 1.153 396 D CA 0.119 54.107 54.000 -0.021 0.000 0.918 396 D CB 0.782 41.572 40.800 -0.016 0.000 1.181 396 D HN 0.060 nan 8.370 nan 0.000 0.435 397 E N 1.286 121.478 120.200 -0.013 0.000 2.222 397 E HA 0.058 4.360 4.350 -0.081 0.000 0.312 397 E C 0.429 177.025 176.600 -0.007 0.000 1.263 397 E CA -0.159 56.234 56.400 -0.011 0.000 1.356 397 E CB 0.176 29.873 29.700 -0.005 0.000 1.180 397 E HN 0.241 nan 8.360 nan 0.000 0.494 398 S N 0.804 116.496 115.700 -0.013 0.000 2.503 398 S HA 0.103 4.524 4.470 -0.081 0.000 0.217 398 S C 0.971 175.565 174.600 -0.010 0.000 0.999 398 S CA -0.245 57.951 58.200 -0.007 0.000 0.914 398 S CB 0.224 63.418 63.200 -0.010 0.000 0.782 398 S HN 0.394 nan 8.310 nan 0.000 0.520 399 I N 3.269 123.828 120.570 -0.018 0.000 2.752 399 I HA -0.019 4.103 4.170 -0.081 0.000 0.289 399 I C 0.744 176.855 176.117 -0.011 0.000 1.197 399 I CA 0.200 61.489 61.300 -0.018 0.000 1.432 399 I CB -0.272 37.713 38.000 -0.024 0.000 1.359 399 I HN 0.225 nan 8.210 nan 0.000 0.571 405 K N 0.833 121.220 120.400 -0.021 0.000 2.209 405 K HA 0.019 4.291 4.320 -0.081 0.000 0.204 405 K C 2.010 178.589 176.600 -0.035 0.000 1.048 405 K CA 1.434 57.698 56.287 -0.037 0.000 0.940 405 K CB -0.008 32.465 32.500 -0.044 0.000 0.729 405 K HN 0.370 nan 8.250 nan 0.000 0.451 406 E N 0.452 120.637 120.200 -0.024 0.000 2.160 406 E HA -0.148 4.153 4.350 -0.081 0.000 0.195 406 E C 0.238 176.828 176.600 -0.017 0.000 0.991 406 E CA 1.023 57.410 56.400 -0.021 0.000 0.810 406 E CB 0.302 29.993 29.700 -0.015 0.000 0.742 406 E HN 0.223 nan 8.360 nan 0.000 0.466 407 E N 0.062 120.256 120.200 -0.010 0.000 4.017 407 E HA 0.074 4.376 4.350 -0.081 0.000 0.205 407 E C 0.777 177.389 176.600 0.020 0.000 1.054 407 E CA -0.175 56.225 56.400 -0.000 0.000 1.398 407 E CB 0.447 30.147 29.700 -0.000 0.000 1.164 407 E HN 0.061 nan 8.360 nan 0.000 0.445 408 L N 0.471 121.706 121.223 0.021 0.000 2.313 408 L HA -0.057 4.234 4.340 -0.081 0.000 0.214 408 L C 1.193 178.128 176.870 0.109 0.000 1.119 408 L CA 1.160 56.051 54.840 0.085 0.000 0.809 408 L CB -0.440 41.624 42.059 0.008 0.000 0.933 408 L HN 0.123 nan 8.230 nan 0.000 0.449 409 D N 0.098 120.508 120.400 0.017 0.000 2.133 409 D HA -0.262 4.330 4.640 -0.081 0.000 0.195 409 D C 2.038 178.345 176.300 0.013 0.000 0.997 409 D CA 1.262 55.263 54.000 0.003 0.000 0.840 409 D CB 0.127 40.916 40.800 -0.017 0.000 0.947 409 D HN 0.410 nan 8.370 nan 0.000 0.452 410 E N -0.486 119.721 120.200 0.012 0.000 2.152 410 E HA -0.119 4.182 4.350 -0.081 0.000 0.192 410 E C 1.911 178.485 176.600 -0.043 0.000 0.983 410 E CA 0.688 57.081 56.400 -0.011 0.000 0.818 410 E CB 0.116 29.809 29.700 -0.012 0.000 0.758 410 E HN 0.227 nan 8.360 nan 0.000 0.467 411 C N -0.151 119.147 119.300 -0.003 0.000 2.466 411 C HA -0.039 4.373 4.460 -0.081 0.000 0.278 411 C C 1.986 176.831 174.990 -0.241 0.000 1.288 411 C CA 0.212 59.195 59.018 -0.058 0.000 1.722 411 C CB -0.944 26.812 27.740 0.026 0.000 2.017 411 C HN 0.396 nan 8.230 nan 0.000 0.488 412 F N 0.438 120.174 119.950 -0.357 0.000 2.797 412 F HA 0.172 4.650 4.527 -0.081 0.000 0.302 412 F C 0.695 175.850 175.800 -1.075 0.000 1.130 412 F CA 0.225 57.689 58.000 -0.893 0.000 1.387 412 F CB -0.402 38.352 39.000 -0.411 0.000 1.107 412 F HN 0.112 nan 8.300 nan 0.000 0.577 413 D N 1.713 121.883 120.400 -0.383 0.000 2.325 413 D HA 0.102 4.694 4.640 -0.081 0.000 0.251 413 D C -1.490 174.840 176.300 0.049 0.000 1.196 413 D CA -2.442 51.476 54.000 -0.136 0.000 0.866 413 D CB 1.307 42.099 40.800 -0.014 0.000 1.101 413 D HN -0.034 nan 8.370 nan 0.000 0.476 414 P HA -0.095 nan 4.420 nan 0.000 0.223 414 P C 0.700 178.230 177.300 0.384 0.000 1.151 414 P CA 0.679 64.082 63.100 0.506 0.000 0.787 414 P CB 0.307 32.256 31.700 0.414 0.000 0.788 415 K N -0.741 119.790 120.400 0.219 0.000 2.519 415 K HA -0.176 4.096 4.320 -0.081 0.000 0.196 415 K C 2.013 178.694 176.600 0.135 0.000 1.041 415 K CA 0.723 57.100 56.287 0.150 0.000 0.954 415 K CB -0.705 31.843 32.500 0.080 0.000 0.774 415 K HN 0.292 nan 8.250 nan 0.000 0.480 416 H N 1.106 120.214 119.070 0.064 0.000 2.352 416 H HA -0.135 4.372 4.556 -0.081 0.000 0.299 416 H C 1.532 176.813 175.328 -0.078 0.000 1.097 416 H CA 1.749 57.767 56.048 -0.051 0.000 1.311 416 H CB -0.030 29.638 29.762 -0.157 0.000 1.377 416 H HN 0.290 nan 8.280 nan 0.000 0.504 417 H N -0.011 119.013 119.070 -0.076 0.000 2.563 417 H HA 0.014 4.521 4.556 -0.081 0.000 0.272 417 H C 1.663 176.943 175.328 -0.079 0.000 1.005 417 H CA 0.905 56.868 56.048 -0.141 0.000 1.171 417 H CB 0.282 30.058 29.762 0.023 0.000 1.351 417 H HN 0.420 nan 8.280 nan 0.000 0.602 418 L N 1.142 122.396 121.223 0.052 0.000 2.599 418 L HA -0.059 4.233 4.340 -0.081 0.000 0.230 418 L C 1.851 178.739 176.870 0.031 0.000 1.141 418 L CA 0.242 55.131 54.840 0.080 0.000 0.877 418 L CB -0.266 41.875 42.059 0.136 0.000 1.009 418 L HN 0.296 nan 8.230 nan 0.000 0.447 419 N N -0.261 118.399 118.700 -0.067 0.000 2.381 419 N HA -0.251 4.441 4.740 -0.081 0.000 0.182 419 N C 1.742 177.241 175.510 -0.018 0.000 1.025 419 N CA 0.913 53.928 53.050 -0.057 0.000 0.888 419 N CB -0.036 38.379 38.487 -0.120 0.000 0.965 419 N HN 0.207 nan 8.380 nan 0.000 0.438 420 Q N -0.675 119.117 119.800 -0.013 0.000 2.217 420 Q HA 0.333 4.624 4.340 -0.081 0.000 0.217 420 Q C 1.150 177.174 176.000 0.039 0.000 0.844 420 Q CA -0.165 55.645 55.803 0.012 0.000 0.957 420 Q CB 0.434 29.175 28.738 0.004 0.000 1.127 420 Q HN 0.198 nan 8.270 nan 0.000 0.503 421 V N 0.726 120.667 119.914 0.045 0.000 2.332 421 V HA -0.284 3.787 4.120 -0.081 0.000 0.248 421 V C 1.232 177.349 176.094 0.038 0.000 1.055 421 V CA 2.231 64.556 62.300 0.042 0.000 1.038 421 V CB -0.303 31.499 31.823 -0.036 0.000 0.651 421 V HN 0.381 nan 8.190 nan 0.000 0.450 422 D N -0.493 119.919 120.400 0.019 0.000 2.178 422 D HA -0.125 4.467 4.640 -0.081 0.000 0.201 422 D C 2.254 178.594 176.300 0.067 0.000 0.980 422 D CA 1.636 55.647 54.000 0.018 0.000 0.842 422 D CB -0.217 40.608 40.800 0.042 0.000 0.948 422 D HN 0.410 nan 8.370 nan 0.000 0.472 423 T N 0.015 114.607 114.554 0.063 0.000 2.937 423 T HA 0.073 4.374 4.350 -0.081 0.000 0.260 423 T C 2.128 176.869 174.700 0.068 0.000 1.051 423 T CA 0.131 62.265 62.100 0.056 0.000 1.141 423 T CB 0.038 68.929 68.868 0.037 0.000 0.879 423 T HN 0.127 nan 8.240 nan 0.000 0.459 424 I N 0.376 120.999 120.570 0.089 0.000 2.264 424 I HA -0.157 3.964 4.170 -0.081 0.000 0.248 424 I C 1.885 178.029 176.117 0.045 0.000 1.111 424 I CA 1.405 62.746 61.300 0.068 0.000 1.382 424 I CB -0.269 37.781 38.000 0.083 0.000 1.060 424 I HN 0.170 nan 8.210 nan 0.000 0.418 425 F N 1.017 120.911 119.950 -0.093 0.000 2.206 425 F HA -0.133 4.346 4.527 -0.080 0.000 0.298 425 F C 2.502 178.249 175.800 -0.089 0.000 1.090 425 F CA 1.257 59.185 58.000 -0.121 0.000 1.323 425 F CB -0.414 38.490 39.000 -0.159 0.000 1.028 425 F HN 0.036 nan 8.300 nan 0.000 0.492 426 E N -0.262 120.002 120.200 0.106 0.000 2.077 426 E HA -0.200 4.101 4.350 -0.081 0.000 0.193 426 E C 2.357 178.967 176.600 0.017 0.000 0.989 426 E CA 0.927 57.356 56.400 0.048 0.000 0.800 426 E CB -0.129 29.598 29.700 0.045 0.000 0.746 426 E HN 0.337 nan 8.360 nan 0.000 0.452 427 R N 0.199 120.705 120.500 0.011 0.000 2.091 427 R HA -0.113 4.178 4.340 -0.081 0.000 0.238 427 R C 2.175 178.468 176.300 -0.013 0.000 1.136 427 R CA 1.211 57.312 56.100 0.000 0.000 0.959 427 R CB -0.231 30.067 30.300 -0.002 0.000 0.856 427 R HN 0.082 nan 8.270 nan 0.000 0.437 428 A N -0.105 122.681 122.820 -0.057 0.000 2.206 428 A HA 0.154 4.425 4.320 -0.081 0.000 0.211 428 A C 1.277 178.860 177.584 -0.002 0.000 1.158 428 A CA 0.859 52.858 52.037 -0.062 0.000 0.761 428 A CB -0.071 18.797 19.000 -0.220 0.000 0.801 428 A HN 0.483 nan 8.150 nan 0.000 0.473 429 G N -1.261 107.528 108.800 -0.019 0.000 2.171 429 G HA2 -0.190 3.721 3.960 -0.081 0.000 0.238 429 G HA3 -0.190 3.721 3.960 -0.081 0.000 0.238 429 G C 0.273 175.130 174.900 -0.073 0.000 1.039 429 G CA 0.334 45.441 45.100 0.011 0.000 0.759 429 G HN 0.577 nan 8.290 nan 0.000 0.501 430 L N -0.517 120.625 121.223 -0.135 0.000 3.122 430 L HA 0.573 4.864 4.340 -0.081 0.000 0.274 430 L C 1.553 178.437 176.870 0.022 0.000 1.222 430 L CA 0.155 54.904 54.840 -0.151 0.000 1.028 430 L CB 0.157 42.015 42.059 -0.335 0.000 1.386 430 L HN 0.453 nan 8.230 nan 0.000 0.578 431 A N 0.000 122.835 122.820 0.026 0.000 2.254 431 A HA 0.000 4.271 4.320 -0.081 0.000 0.244 431 A CA 0.000 52.060 52.037 0.038 0.000 0.836 431 A CB 0.000 19.020 19.000 0.034 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486