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 3ei1_1_B DATA FIRST_RESID 101 DATA SEQUENCE GQTSILHYIY KSSLGQSIHA QLRQCLQEPF IRSLKSYKLH RTASPFDRRV DATA SEQUENCE TSLEWHPTHP TTVAVGSKGG DIILWDYDVQ NKTSFIQGMG PGDAITGMKF DATA SEQUENCE NQFNTNQLFV SSIRGATTLR DFSGSVIQVF AKTDSWDYWY CCVDVSVSRQ DATA SEQUENCE MLATGDSTGR LLLLGLDGHE IFKEKLHKAK VTHAEFNPRC DWLMATSSVD DATA SEQUENCE ATVKLWDLRN IKDKNSYIAE MPHEKPVNAA YFNPTDSTKL LTTDQRNEIR DATA SEQUENCE VYSSYDWSKP DQIIIHPHRQ FQHLTPIKAT WHPMYDLIVA GRYPDDQLLL DATA SEQUENCE NDKRTIDIYD ANSGGLVHQL RDPNAAGIIS LNKFSPTGDV LASGMGFNIL DATA SEQUENCE IWNRE 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 101 G C 0.000 174.811 174.900 -0.148 0.000 0.946 101 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 102 Q N 0.514 120.238 119.800 -0.126 0.000 2.869 102 Q HA 0.318 4.657 4.340 -0.001 0.000 0.213 102 Q C -1.225 174.794 176.000 0.031 0.000 0.762 102 Q CA 0.117 55.767 55.803 -0.256 0.000 1.065 102 Q CB 1.018 29.510 28.738 -0.411 0.000 1.594 102 Q HN 0.524 nan 8.270 nan 0.000 0.503 103 T N 0.395 115.119 114.554 0.284 0.000 3.515 103 T HA 0.173 4.522 4.350 -0.001 0.000 0.306 103 T C -0.458 174.404 174.700 0.271 0.000 0.881 103 T CA 0.652 62.912 62.100 0.267 0.000 0.930 103 T CB 0.360 69.324 68.868 0.160 0.000 1.206 103 T HN 0.333 nan 8.240 nan 0.000 0.662 104 S N 0.387 116.218 115.700 0.218 0.000 2.616 104 S HA 0.514 4.983 4.470 -0.001 0.000 0.277 104 S C 1.338 175.980 174.600 0.069 0.000 1.234 104 S CA -0.775 57.424 58.200 -0.002 0.000 1.028 104 S CB 0.728 63.770 63.200 -0.264 0.000 0.988 104 S HN 0.432 nan 8.310 nan 0.000 0.522 105 I N 3.873 124.506 120.570 0.104 0.000 2.756 105 I HA -0.084 4.085 4.170 -0.001 0.000 0.262 105 I C 1.322 177.518 176.117 0.132 0.000 1.225 105 I CA 0.918 62.342 61.300 0.207 0.000 1.472 105 I CB -0.103 37.958 38.000 0.101 0.000 1.094 105 I HN 0.717 nan 8.210 nan 0.000 0.454 106 L N -0.061 121.130 121.223 -0.053 0.000 2.141 106 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 106 L C 2.568 179.438 176.870 -0.001 0.000 1.094 106 L CA 0.842 55.639 54.840 -0.072 0.000 0.763 106 L CB -1.059 40.892 42.059 -0.181 0.000 0.908 106 L HN 0.351 nan 8.230 nan 0.000 0.437 107 H N -0.895 118.200 119.070 0.042 0.000 2.353 107 H HA -0.152 4.403 4.556 -0.001 0.000 0.300 107 H C 2.211 177.488 175.328 -0.085 0.000 1.090 107 H CA 1.606 57.620 56.048 -0.057 0.000 1.327 107 H CB -0.654 28.966 29.762 -0.237 0.000 1.383 107 H HN 0.354 nan 8.280 nan 0.000 0.508 108 Y N 0.489 120.893 120.300 0.175 0.000 2.163 108 Y HA -0.098 4.451 4.550 -0.001 0.000 0.288 108 Y C 2.872 178.829 175.900 0.094 0.000 1.136 108 Y CA 0.630 58.796 58.100 0.110 0.000 1.147 108 Y CB -0.525 37.981 38.460 0.077 0.000 0.987 108 Y HN 0.010 nan 8.280 nan 0.000 0.509 109 I N -1.081 119.638 120.570 0.248 0.000 2.151 109 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 109 I C 2.287 178.507 176.117 0.172 0.000 1.080 109 I CA 1.790 63.194 61.300 0.172 0.000 1.339 109 I CB -0.447 37.634 38.000 0.135 0.000 1.039 109 I HN 0.238 nan 8.210 nan 0.000 0.409 110 Y N 1.775 122.112 120.300 0.062 0.000 2.200 110 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 110 Y C 2.406 178.330 175.900 0.040 0.000 1.137 110 Y CA 1.483 59.609 58.100 0.044 0.000 1.163 110 Y CB -0.283 38.203 38.460 0.044 0.000 0.988 110 Y HN -0.037 nan 8.280 nan 0.000 0.518 111 K N -0.123 120.227 120.400 -0.084 0.000 2.103 111 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 111 K C 2.324 178.843 176.600 -0.134 0.000 1.048 111 K CA 1.802 57.982 56.287 -0.178 0.000 0.930 111 K CB -0.306 32.158 32.500 -0.060 0.000 0.716 111 K HN 0.463 nan 8.250 nan 0.000 0.444 112 S N 0.152 115.833 115.700 -0.031 0.000 2.461 112 S HA -0.090 4.379 4.470 -0.001 0.000 0.228 112 S C 1.937 176.512 174.600 -0.042 0.000 1.005 112 S CA 1.094 59.289 58.200 -0.009 0.000 0.942 112 S CB -0.124 63.109 63.200 0.054 0.000 0.776 112 S HN 0.284 nan 8.310 nan 0.000 0.514 113 S N 1.422 117.082 115.700 -0.066 0.000 2.489 113 S HA 0.214 4.683 4.470 -0.001 0.000 0.228 113 S C 1.614 176.139 174.600 -0.125 0.000 0.995 113 S CA 0.225 58.388 58.200 -0.062 0.000 0.934 113 S CB -0.642 62.559 63.200 0.001 0.000 0.771 113 S HN 0.555 nan 8.310 nan 0.000 0.522 114 L N 0.554 121.637 121.223 -0.232 0.000 2.529 114 L HA 0.334 4.673 4.340 -0.001 0.000 0.223 114 L C 1.701 178.493 176.870 -0.129 0.000 1.113 114 L CA 0.491 55.194 54.840 -0.228 0.000 0.861 114 L CB -0.391 41.439 42.059 -0.382 0.000 1.012 114 L HN 0.620 nan 8.230 nan 0.000 0.461 115 G N 0.697 109.439 108.800 -0.098 0.000 2.131 115 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.201 115 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.201 115 G C 0.111 174.985 174.900 -0.044 0.000 1.000 115 G CA -0.237 44.828 45.100 -0.057 0.000 0.680 115 G HN 0.383 nan 8.290 nan 0.000 0.514 116 Q N 1.142 120.913 119.800 -0.048 0.000 2.389 116 Q HA 0.534 4.873 4.340 -0.001 0.000 0.244 116 Q C 0.583 176.592 176.000 0.015 0.000 1.056 116 Q CA 0.000 55.791 55.803 -0.020 0.000 0.908 116 Q CB 0.401 29.122 28.738 -0.028 0.000 1.273 116 Q HN 0.307 nan 8.270 nan 0.000 0.471 117 S N 4.853 120.565 115.700 0.019 0.000 2.519 117 S HA 0.144 4.614 4.470 -0.001 0.000 0.320 117 S C 0.135 174.777 174.600 0.070 0.000 1.179 117 S CA -0.468 57.756 58.200 0.041 0.000 1.173 117 S CB -0.434 62.781 63.200 0.024 0.000 1.224 117 S HN 0.614 nan 8.310 nan 0.000 0.542 118 I N 2.757 123.393 120.570 0.110 0.000 3.176 118 I HA 0.410 4.579 4.170 -0.001 0.000 0.339 118 I C 0.768 176.968 176.117 0.138 0.000 1.505 118 I CA -0.500 60.879 61.300 0.131 0.000 0.969 118 I CB -0.374 37.733 38.000 0.178 0.000 1.636 118 I HN 0.579 nan 8.210 nan 0.000 0.523 119 H N 2.789 121.875 119.070 0.026 0.000 2.319 119 H HA -0.103 4.452 4.556 -0.002 0.000 0.297 119 H C 2.126 177.442 175.328 -0.020 0.000 1.097 119 H CA 2.356 58.405 56.048 0.001 0.000 1.285 119 H CB 0.242 30.000 29.762 -0.007 0.000 1.368 119 H HN 0.486 nan 8.280 nan 0.000 0.495 120 A N 0.394 123.162 122.820 -0.087 0.000 1.969 120 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 120 A C 2.250 179.746 177.584 -0.147 0.000 1.169 120 A CA 1.628 53.575 52.037 -0.150 0.000 0.635 120 A CB -0.521 18.451 19.000 -0.047 0.000 0.810 120 A HN 0.816 nan 8.150 nan 0.000 0.445 121 Q N -0.883 118.857 119.800 -0.099 0.000 2.424 121 Q HA 0.113 4.452 4.340 -0.001 0.000 0.204 121 Q C 1.669 177.438 176.000 -0.384 0.000 0.933 121 Q CA 0.785 56.513 55.803 -0.126 0.000 0.929 121 Q CB -0.309 28.449 28.738 0.033 0.000 1.037 121 Q HN 0.449 nan 8.270 nan 0.000 0.511 122 L N 2.220 123.217 121.223 -0.377 0.000 2.068 122 L HA -0.040 4.299 4.340 -0.001 0.000 0.204 122 L C 2.391 179.049 176.870 -0.352 0.000 1.076 122 L CA 1.971 56.509 54.840 -0.504 0.000 0.753 122 L CB -0.422 41.520 42.059 -0.196 0.000 0.910 122 L HN 0.264 nan 8.230 nan 0.000 0.439 123 R N -0.550 119.780 120.500 -0.282 0.000 2.148 123 R HA -0.126 4.213 4.340 -0.001 0.000 0.223 123 R C 2.114 178.353 176.300 -0.102 0.000 1.088 123 R CA 1.231 57.249 56.100 -0.135 0.000 0.985 123 R CB -1.016 29.195 30.300 -0.148 0.000 0.880 123 R HN 0.628 nan 8.270 nan 0.000 0.451 124 Q N 1.085 120.783 119.800 -0.169 0.000 2.124 124 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 124 Q C 1.956 177.841 176.000 -0.191 0.000 0.977 124 Q CA 1.924 57.634 55.803 -0.154 0.000 0.850 124 Q CB -0.254 28.411 28.738 -0.121 0.000 0.901 124 Q HN 0.512 nan 8.270 nan 0.000 0.429 125 C N 0.210 119.347 119.300 -0.271 0.000 2.435 125 C HA 0.028 4.488 4.460 -0.001 0.000 0.279 125 C C 2.530 177.417 174.990 -0.172 0.000 1.321 125 C CA 0.328 59.195 59.018 -0.252 0.000 1.752 125 C CB -1.018 26.417 27.740 -0.509 0.000 1.959 125 C HN 0.617 nan 8.230 nan 0.000 0.500 126 L N 0.441 121.565 121.223 -0.164 0.000 2.341 126 L HA -0.024 4.315 4.340 -0.001 0.000 0.214 126 L C 2.711 179.409 176.870 -0.286 0.000 1.115 126 L CA 1.055 55.834 54.840 -0.102 0.000 0.820 126 L CB -0.749 41.335 42.059 0.041 0.000 0.944 126 L HN 0.463 nan 8.230 nan 0.000 0.452 127 Q N 0.210 119.720 119.800 -0.483 0.000 2.167 127 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 127 Q C 1.886 177.652 176.000 -0.390 0.000 0.970 127 Q CA 1.230 56.553 55.803 -0.800 0.000 0.855 127 Q CB 0.299 28.684 28.738 -0.588 0.000 0.911 127 Q HN 0.410 nan 8.270 nan 0.000 0.438 128 E N 0.080 120.143 120.200 -0.227 0.000 2.046 128 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 128 E C -0.659 175.872 176.600 -0.115 0.000 0.982 128 E CA 0.965 57.280 56.400 -0.142 0.000 0.800 128 E CB -1.628 28.017 29.700 -0.092 0.000 0.756 128 E HN 0.468 nan 8.360 nan 0.000 0.449 129 P HA -0.127 nan 4.420 nan 0.000 0.217 129 P C 1.502 178.780 177.300 -0.037 0.000 1.150 129 P CA 0.872 63.947 63.100 -0.043 0.000 0.832 129 P CB -0.222 31.476 31.700 -0.003 0.000 0.787 130 F N 0.328 120.164 119.950 -0.190 0.000 2.134 130 F HA -0.159 4.368 4.527 -0.001 0.000 0.299 130 F C 2.044 177.720 175.800 -0.206 0.000 1.097 130 F CA 1.387 59.280 58.000 -0.178 0.000 1.264 130 F CB -0.869 37.964 39.000 -0.279 0.000 1.001 130 F HN -0.249 nan 8.300 nan 0.000 0.479 131 I N 0.069 120.446 120.570 -0.321 0.000 2.286 131 I HA -0.310 3.859 4.170 -0.001 0.000 0.248 131 I C 2.577 178.473 176.117 -0.368 0.000 1.115 131 I CA 1.319 62.396 61.300 -0.372 0.000 1.392 131 I CB -0.463 37.413 38.000 -0.206 0.000 1.065 131 I HN 0.085 nan 8.210 nan 0.000 0.418 132 R N 0.521 120.870 120.500 -0.252 0.000 2.073 132 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 132 R C 2.600 178.766 176.300 -0.223 0.000 1.134 132 R CA 1.940 57.919 56.100 -0.202 0.000 0.952 132 R CB -0.437 29.793 30.300 -0.116 0.000 0.850 132 R HN 0.475 nan 8.270 nan 0.000 0.433 133 S N 0.826 116.394 115.700 -0.219 0.000 2.399 133 S HA -0.106 4.363 4.470 -0.001 0.000 0.231 133 S C 2.047 176.553 174.600 -0.157 0.000 1.022 133 S CA 0.777 58.907 58.200 -0.118 0.000 0.983 133 S CB -0.384 62.807 63.200 -0.015 0.000 0.803 133 S HN 0.262 nan 8.310 nan 0.000 0.480 134 L N 0.814 121.696 121.223 -0.569 0.000 2.079 134 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 134 L C 2.476 178.978 176.870 -0.614 0.000 1.081 134 L CA 1.586 55.946 54.840 -0.801 0.000 0.752 134 L CB -0.348 41.213 42.059 -0.831 0.000 0.896 134 L HN 0.353 nan 8.230 nan 0.000 0.433 135 K N -1.383 118.602 120.400 -0.692 0.000 2.515 135 K HA -0.071 4.248 4.320 -0.001 0.000 0.196 135 K C 1.755 178.283 176.600 -0.120 0.000 1.038 135 K CA 0.565 56.468 56.287 -0.641 0.000 0.967 135 K CB 0.069 32.316 32.500 -0.421 0.000 0.780 135 K HN 0.021 nan 8.250 nan 0.000 0.483 136 S N -0.219 115.481 115.700 0.000 0.000 2.540 136 S HA 0.123 4.592 4.470 -0.001 0.000 0.218 136 S C -0.560 174.185 174.600 0.241 0.000 0.977 136 S CA -0.432 57.834 58.200 0.111 0.000 0.918 136 S CB 0.104 63.348 63.200 0.072 0.000 0.806 136 S HN 0.133 nan 8.310 nan 0.000 0.496 137 Y N 2.707 123.048 120.300 0.068 0.000 2.442 137 Y HA 0.415 4.964 4.550 -0.001 0.000 0.330 137 Y C 0.570 176.644 175.900 0.291 0.000 1.129 137 Y CA -0.214 57.997 58.100 0.185 0.000 1.365 137 Y CB 0.393 38.983 38.460 0.215 0.000 1.233 137 Y HN -0.001 nan 8.280 nan 0.000 0.529 138 K N 2.047 122.651 120.400 0.339 0.000 2.395 138 K HA 0.459 4.778 4.320 -0.001 0.000 0.247 138 K C -1.579 175.130 176.600 0.181 0.000 0.973 138 K CA -1.305 55.148 56.287 0.278 0.000 0.828 138 K CB 1.677 34.255 32.500 0.130 0.000 1.272 138 K HN 0.426 nan 8.250 nan 0.000 0.439 139 L N 3.222 124.407 121.223 -0.063 0.000 2.456 139 L HA 0.080 4.419 4.340 -0.001 0.000 0.277 139 L C 0.900 177.668 176.870 -0.171 0.000 1.124 139 L CA 0.760 55.331 54.840 -0.449 0.000 0.880 139 L CB 0.072 41.787 42.059 -0.573 0.000 1.192 139 L HN 0.705 nan 8.230 nan 0.000 0.463 140 H N 5.280 124.192 119.070 -0.263 0.000 2.329 140 H HA 0.299 4.854 4.556 -0.001 0.000 0.306 140 H C 0.269 175.522 175.328 -0.126 0.000 1.062 140 H CA 1.192 57.149 56.048 -0.151 0.000 1.364 140 H CB 0.425 30.106 29.762 -0.135 0.000 1.409 140 H HN 0.592 nan 8.280 nan 0.000 0.519 141 R N -0.606 119.718 120.500 -0.292 0.000 2.740 141 R HA 0.369 4.708 4.340 -0.001 0.000 0.273 141 R C -1.177 175.081 176.300 -0.071 0.000 0.998 141 R CA -0.211 55.768 56.100 -0.201 0.000 0.900 141 R CB 2.243 32.444 30.300 -0.165 0.000 1.223 141 R HN 0.407 nan 8.270 nan 0.000 0.466 142 T N -1.225 113.331 114.554 0.004 0.000 2.900 142 T HA 0.853 5.202 4.350 -0.001 0.000 0.295 142 T C -0.892 173.777 174.700 -0.052 0.000 1.044 142 T CA -0.756 61.337 62.100 -0.012 0.000 0.995 142 T CB 2.113 70.937 68.868 -0.072 0.000 1.072 142 T HN 0.632 nan 8.240 nan 0.000 0.473 143 A N 1.011 123.697 122.820 -0.224 0.000 2.498 143 A HA 0.855 5.174 4.320 -0.001 0.000 0.298 143 A C -0.142 177.250 177.584 -0.319 0.000 1.075 143 A CA -0.932 50.824 52.037 -0.468 0.000 0.714 143 A CB 1.985 20.249 19.000 -1.227 0.000 1.299 143 A HN 0.931 nan 8.150 nan 0.000 0.407 144 S N 1.502 117.033 115.700 -0.282 0.000 2.359 144 S HA 0.457 4.926 4.470 -0.001 0.000 0.148 144 S C -2.224 172.270 174.600 -0.176 0.000 1.610 144 S CA -0.652 57.461 58.200 -0.145 0.000 1.274 144 S CB 0.341 63.519 63.200 -0.037 0.000 1.380 144 S HN 0.585 nan 8.310 nan 0.000 0.380 145 P HA 0.361 nan 4.420 nan 0.000 0.256 145 P C -0.666 176.515 177.300 -0.199 0.000 1.384 145 P CA -0.077 62.788 63.100 -0.392 0.000 0.879 145 P CB -0.200 31.111 31.700 -0.648 0.000 1.403 146 F N 0.416 120.407 119.950 0.068 0.000 2.493 146 F HA 0.250 4.776 4.527 -0.001 0.000 0.329 146 F C 1.484 177.363 175.800 0.131 0.000 1.126 146 F CA -1.681 56.361 58.000 0.070 0.000 0.937 146 F CB 1.486 40.455 39.000 -0.053 0.000 1.146 146 F HN -0.267 nan 8.300 nan 0.000 0.442 147 D N 1.566 122.169 120.400 0.338 0.000 2.126 147 D HA -0.158 4.481 4.640 -0.001 0.000 0.190 147 D C 0.949 177.357 176.300 0.179 0.000 1.001 147 D CA 1.732 55.868 54.000 0.226 0.000 0.841 147 D CB 0.466 41.350 40.800 0.141 0.000 0.949 147 D HN 0.313 nan 8.370 nan 0.000 0.446 148 R N -0.320 120.086 120.500 -0.156 0.000 3.006 148 R HA 0.318 4.657 4.340 -0.001 0.000 0.235 148 R C 0.473 176.055 176.300 -1.196 0.000 1.362 148 R CA -0.771 54.995 56.100 -0.557 0.000 1.067 148 R CB 0.598 30.698 30.300 -0.333 0.000 1.396 148 R HN 0.062 nan 8.270 nan 0.000 0.504 149 R N 1.242 121.032 120.500 -1.182 0.000 2.641 149 R HA 0.137 4.476 4.340 -0.001 0.000 0.269 149 R C -0.262 175.757 176.300 -0.468 0.000 1.074 149 R CA -0.171 55.401 56.100 -0.879 0.000 1.133 149 R CB 0.649 30.699 30.300 -0.416 0.000 1.029 149 R HN 0.419 nan 8.270 nan 0.000 0.488 150 V N 2.033 121.800 119.914 -0.246 0.000 2.530 150 V HA 0.254 4.373 4.120 -0.001 0.000 0.282 150 V C 0.750 176.777 176.094 -0.112 0.000 1.048 150 V CA 0.553 62.761 62.300 -0.155 0.000 0.997 150 V CB 1.153 33.014 31.823 0.063 0.000 0.987 150 V HN 1.005 nan 8.190 nan 0.000 0.477 151 T N 0.837 115.314 114.554 -0.128 0.000 3.004 151 T HA 0.364 4.713 4.350 -0.001 0.000 0.266 151 T C 0.605 175.292 174.700 -0.023 0.000 0.986 151 T CA 0.475 62.530 62.100 -0.074 0.000 0.902 151 T CB 0.066 68.872 68.868 -0.104 0.000 1.118 151 T HN 1.048 nan 8.240 nan 0.000 0.522 152 S N 0.177 115.869 115.700 -0.013 0.000 2.541 152 S HA 0.759 5.228 4.470 -0.001 0.000 0.271 152 S C -2.337 172.301 174.600 0.064 0.000 1.133 152 S CA -0.728 57.491 58.200 0.031 0.000 0.876 152 S CB 1.800 65.008 63.200 0.013 0.000 1.105 152 S HN 0.458 nan 8.310 nan 0.000 0.470 153 L N 3.248 124.525 121.223 0.090 0.000 2.516 153 L HA 0.697 5.036 4.340 -0.001 0.000 0.267 153 L C -1.499 175.450 176.870 0.133 0.000 0.957 153 L CA 0.030 54.928 54.840 0.096 0.000 0.860 153 L CB 1.811 43.919 42.059 0.082 0.000 1.265 153 L HN 0.668 nan 8.230 nan 0.000 0.403 154 E N 3.462 123.760 120.200 0.164 0.000 2.292 154 E HA 0.247 4.596 4.350 -0.001 0.000 0.272 154 E C -1.718 175.083 176.600 0.335 0.000 0.881 154 E CA -0.380 56.199 56.400 0.297 0.000 0.754 154 E CB 1.710 31.636 29.700 0.376 0.000 1.201 154 E HN 0.529 nan 8.360 nan 0.000 0.425 155 W N 1.791 123.266 121.300 0.293 0.000 2.202 155 W HA 0.088 4.748 4.660 -0.001 0.000 0.332 155 W C 1.251 177.799 176.519 0.048 0.000 1.263 155 W CA -0.007 57.467 57.345 0.215 0.000 1.223 155 W CB 0.424 29.974 29.460 0.150 0.000 1.128 155 W HN 0.386 nan 8.180 nan 0.000 0.573 156 H N 3.978 123.073 119.070 0.042 0.000 2.815 156 H HA 0.013 4.568 4.556 -0.001 0.000 0.350 156 H C -1.485 173.712 175.328 -0.219 0.000 1.080 156 H CA -0.727 54.991 56.048 -0.551 0.000 1.433 156 H CB 1.203 30.793 29.762 -0.287 0.000 1.432 156 H HN 0.127 nan 8.280 nan 0.000 0.592 157 P HA -0.109 nan 4.420 nan 0.000 0.218 157 P C 1.040 178.382 177.300 0.070 0.000 1.149 157 P CA 2.263 65.304 63.100 -0.099 0.000 0.817 157 P CB 0.395 31.998 31.700 -0.161 0.000 0.785 158 T N -7.782 106.936 114.554 0.274 0.000 3.010 158 T HA 0.037 4.386 4.350 -0.001 0.000 0.252 158 T C 0.788 175.540 174.700 0.087 0.000 0.963 158 T CA -0.101 62.092 62.100 0.155 0.000 0.952 158 T CB -0.841 68.102 68.868 0.126 0.000 1.182 158 T HN -0.006 nan 8.240 nan 0.000 0.495 159 H N 4.779 123.830 119.070 -0.031 0.000 3.017 159 H HA 0.209 4.764 4.556 -0.001 0.000 0.276 159 H C -1.550 173.737 175.328 -0.070 0.000 1.062 159 H CA -1.514 54.390 56.048 -0.240 0.000 1.486 159 H CB 1.550 30.930 29.762 -0.638 0.000 1.507 159 H HN 0.152 nan 8.280 nan 0.000 0.508 160 P HA -0.104 nan 4.420 nan 0.000 0.221 160 P C 0.767 178.145 177.300 0.129 0.000 1.145 160 P CA 1.142 64.200 63.100 -0.071 0.000 0.795 160 P CB 0.220 31.815 31.700 -0.175 0.000 0.775 161 T N -5.127 109.477 114.554 0.082 0.000 3.296 161 T HA 0.248 4.597 4.350 -0.001 0.000 0.285 161 T C 0.088 174.633 174.700 -0.258 0.000 1.014 161 T CA -0.375 61.548 62.100 -0.296 0.000 0.920 161 T CB -0.640 67.733 68.868 -0.825 0.000 1.143 161 T HN -0.165 nan 8.240 nan 0.000 0.522 162 T N 2.678 117.317 114.554 0.142 0.000 2.792 162 T HA 0.655 5.004 4.350 -0.001 0.000 0.280 162 T C -0.319 174.432 174.700 0.084 0.000 0.990 162 T CA -0.638 61.449 62.100 -0.023 0.000 0.960 162 T CB 1.744 70.487 68.868 -0.208 0.000 0.939 162 T HN 0.455 nan 8.240 nan 0.000 0.439 163 V N 0.382 120.300 119.914 0.006 0.000 2.604 163 V HA 0.979 5.098 4.120 -0.001 0.000 0.305 163 V C -0.117 176.101 176.094 0.207 0.000 1.043 163 V CA -1.489 60.795 62.300 -0.026 0.000 0.888 163 V CB 1.378 33.012 31.823 -0.315 0.000 0.995 163 V HN 1.003 nan 8.190 nan 0.000 0.429 164 A N 3.926 126.946 122.820 0.334 0.000 2.289 164 A HA 0.791 5.110 4.320 -0.001 0.000 0.298 164 A C -0.337 177.366 177.584 0.197 0.000 1.208 164 A CA -0.479 51.744 52.037 0.310 0.000 0.845 164 A CB 0.744 19.914 19.000 0.283 0.000 1.125 164 A HN 1.344 nan 8.150 nan 0.000 0.517 165 V N 2.659 122.696 119.914 0.206 0.000 2.483 165 V HA 0.664 4.783 4.120 -0.001 0.000 0.297 165 V C 0.751 176.996 176.094 0.251 0.000 1.027 165 V CA -0.212 62.221 62.300 0.222 0.000 0.855 165 V CB 1.600 33.582 31.823 0.264 0.000 0.995 165 V HN 1.121 nan 8.190 nan 0.000 0.424 166 G N 2.638 111.486 108.800 0.079 0.000 2.410 166 G HA2 0.705 4.665 3.960 -0.001 0.000 0.330 166 G HA3 0.705 4.665 3.960 -0.001 0.000 0.330 166 G C -0.199 174.491 174.900 -0.351 0.000 1.142 166 G CA -0.041 44.992 45.100 -0.113 0.000 0.902 166 G HN 0.921 nan 8.290 nan 0.000 0.491 167 S N -0.014 115.305 115.700 -0.635 0.000 2.745 167 S HA 0.437 4.907 4.470 -0.001 0.000 0.306 167 S C 0.939 175.262 174.600 -0.462 0.000 1.137 167 S CA -0.747 56.990 58.200 -0.772 0.000 0.900 167 S CB 2.109 64.404 63.200 -1.509 0.000 1.176 167 S HN 0.519 nan 8.310 nan 0.000 0.520 168 K N -0.256 119.895 120.400 -0.415 0.000 2.365 168 K HA 0.068 4.387 4.320 -0.001 0.000 0.199 168 K C 1.697 178.148 176.600 -0.248 0.000 1.045 168 K CA 0.997 57.113 56.287 -0.286 0.000 0.962 168 K CB -0.846 31.502 32.500 -0.254 0.000 0.759 168 K HN 0.803 nan 8.250 nan 0.000 0.469 169 G N -0.585 108.051 108.800 -0.273 0.000 2.623 169 G HA2 0.022 3.982 3.960 -0.001 0.000 0.214 169 G HA3 0.022 3.982 3.960 -0.001 0.000 0.214 169 G C 0.863 175.663 174.900 -0.167 0.000 1.138 169 G CA 0.581 45.571 45.100 -0.183 0.000 0.794 169 G HN 0.451 nan 8.290 nan 0.000 0.535 170 G N -0.257 108.411 108.800 -0.220 0.000 2.179 170 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 170 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 170 G C -0.138 174.639 174.900 -0.205 0.000 0.990 170 G CA 0.054 45.042 45.100 -0.185 0.000 0.646 170 G HN 0.410 nan 8.290 nan 0.000 0.517 171 D N 0.499 120.739 120.400 -0.267 0.000 2.382 171 D HA 0.526 5.165 4.640 -0.001 0.000 0.245 171 D C 0.658 176.755 176.300 -0.339 0.000 1.120 171 D CA 0.516 54.334 54.000 -0.304 0.000 0.890 171 D CB 1.384 42.111 40.800 -0.121 0.000 1.201 171 D HN 0.354 nan 8.370 nan 0.000 0.433 172 I N 2.066 122.422 120.570 -0.357 0.000 2.499 172 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 172 I C -0.317 175.710 176.117 -0.150 0.000 1.048 172 I CA -0.782 60.433 61.300 -0.141 0.000 1.062 172 I CB 2.359 40.284 38.000 -0.125 0.000 1.238 172 I HN 0.137 nan 8.210 nan 0.000 0.426 173 I N 6.648 127.273 120.570 0.092 0.000 2.406 173 I HA 0.367 4.536 4.170 -0.001 0.000 0.290 173 I C -1.193 175.036 176.117 0.187 0.000 0.999 173 I CA -0.756 60.590 61.300 0.077 0.000 1.124 173 I CB 1.631 39.604 38.000 -0.046 0.000 1.289 173 I HN 0.467 nan 8.210 nan 0.000 0.441 174 L N 8.645 129.961 121.223 0.154 0.000 2.260 174 L HA 0.308 4.647 4.340 -0.001 0.000 0.289 174 L C -1.809 175.142 176.870 0.135 0.000 1.057 174 L CA -0.217 54.646 54.840 0.039 0.000 0.811 174 L CB 1.003 42.753 42.059 -0.515 0.000 1.184 174 L HN 0.793 nan 8.230 nan 0.000 0.429 175 W N 6.734 128.006 121.300 -0.046 0.000 2.587 175 W HA 0.260 4.919 4.660 -0.001 0.000 0.324 175 W C -0.608 175.883 176.519 -0.047 0.000 1.008 175 W CA -1.163 56.155 57.345 -0.045 0.000 1.265 175 W CB 0.994 30.438 29.460 -0.026 0.000 1.328 175 W HN 0.460 nan 8.180 nan 0.000 0.432 176 D N 4.794 125.012 120.400 -0.303 0.000 2.352 176 D HA -0.034 4.605 4.640 -0.001 0.000 0.245 176 D C 0.845 176.630 176.300 -0.859 0.000 1.224 176 D CA -0.125 53.554 54.000 -0.535 0.000 0.879 176 D CB 0.512 41.077 40.800 -0.393 0.000 1.057 176 D HN 0.518 nan 8.370 nan 0.000 0.491 177 Y N 1.419 121.064 120.300 -1.090 0.000 2.632 177 Y HA 0.183 4.732 4.550 -0.001 0.000 0.301 177 Y C 0.677 176.291 175.900 -0.476 0.000 1.172 177 Y CA -0.005 57.311 58.100 -1.307 0.000 1.328 177 Y CB 0.066 37.663 38.460 -1.439 0.000 1.016 177 Y HN 0.135 nan 8.280 nan 0.000 0.529 178 D N 0.375 120.529 120.400 -0.410 0.000 2.395 178 D HA 0.170 4.809 4.640 -0.001 0.000 0.213 178 D C -0.663 175.584 176.300 -0.088 0.000 1.110 178 D CA 0.249 54.157 54.000 -0.153 0.000 0.835 178 D CB 1.043 41.749 40.800 -0.157 0.000 0.965 178 D HN 0.200 nan 8.370 nan 0.000 0.505 179 V N 1.211 121.069 119.914 -0.093 0.000 2.851 179 V HA 0.247 4.366 4.120 -0.001 0.000 0.307 179 V C -1.283 174.824 176.094 0.021 0.000 1.129 179 V CA -0.948 61.333 62.300 -0.032 0.000 0.932 179 V CB 2.040 33.835 31.823 -0.047 0.000 1.024 179 V HN 0.081 nan 8.190 nan 0.000 0.426 180 Q N 4.558 124.381 119.800 0.038 0.000 2.330 180 Q HA 0.252 4.591 4.340 -0.001 0.000 0.279 180 Q C 0.465 176.499 176.000 0.057 0.000 1.024 180 Q CA 0.511 56.352 55.803 0.062 0.000 0.900 180 Q CB 0.145 28.907 28.738 0.040 0.000 1.221 180 Q HN 0.802 nan 8.270 nan 0.000 0.396 181 N N 0.180 118.928 118.700 0.080 0.000 2.857 181 N HA -0.234 4.505 4.740 -0.001 0.000 0.242 181 N C -0.662 174.885 175.510 0.061 0.000 0.983 181 N CA 1.906 54.992 53.050 0.060 0.000 0.934 181 N CB -0.833 37.671 38.487 0.029 0.000 1.115 181 N HN 0.766 nan 8.380 nan 0.000 0.593 182 K N 1.654 122.092 120.400 0.062 0.000 2.199 182 K HA 0.164 4.483 4.320 -0.001 0.000 0.226 182 K C -0.505 176.134 176.600 0.065 0.000 1.237 182 K CA 0.334 56.635 56.287 0.022 0.000 1.170 182 K CB -0.402 32.074 32.500 -0.039 0.000 1.418 182 K HN 0.333 nan 8.250 nan 0.000 0.255 183 T N -1.529 113.073 114.554 0.080 0.000 2.909 183 T HA 0.565 4.914 4.350 -0.001 0.000 0.299 183 T C -0.571 174.178 174.700 0.082 0.000 1.073 183 T CA -0.987 61.180 62.100 0.111 0.000 0.999 183 T CB 1.729 70.689 68.868 0.154 0.000 1.098 183 T HN 0.072 nan 8.240 nan 0.000 0.477 184 S N 1.154 116.898 115.700 0.074 0.000 2.503 184 S HA 0.773 5.242 4.470 -0.001 0.000 0.301 184 S C -1.498 173.269 174.600 0.279 0.000 1.087 184 S CA -0.731 57.554 58.200 0.141 0.000 1.042 184 S CB 1.099 64.332 63.200 0.053 0.000 1.043 184 S HN 0.687 nan 8.310 nan 0.000 0.489 185 F N 2.076 122.118 119.950 0.153 0.000 2.520 185 F HA 0.669 5.195 4.527 -0.001 0.000 0.322 185 F C -1.140 174.753 175.800 0.155 0.000 1.103 185 F CA -0.855 57.236 58.000 0.152 0.000 0.926 185 F CB 0.909 39.962 39.000 0.088 0.000 1.154 185 F HN 0.427 nan 8.300 nan 0.000 0.453 186 I N 5.265 125.740 120.570 -0.159 0.000 2.418 186 I HA 0.253 4.422 4.170 -0.001 0.000 0.287 186 I C -0.689 175.364 176.117 -0.106 0.000 1.008 186 I CA -0.908 60.356 61.300 -0.059 0.000 1.104 186 I CB 1.599 39.518 38.000 -0.135 0.000 1.264 186 I HN 0.394 nan 8.210 nan 0.000 0.438 187 Q N 4.124 124.016 119.800 0.153 0.000 2.304 187 Q HA 0.340 4.679 4.340 -0.001 0.000 0.260 187 Q C 0.177 176.200 176.000 0.039 0.000 0.965 187 Q CA -0.074 55.844 55.803 0.192 0.000 0.898 187 Q CB 1.933 30.793 28.738 0.203 0.000 1.196 187 Q HN 0.867 nan 8.270 nan 0.000 0.402 188 G N 1.723 110.529 108.800 0.011 0.000 2.488 188 G HA2 0.501 4.460 3.960 -0.001 0.000 0.318 188 G HA3 0.501 4.460 3.960 -0.001 0.000 0.318 188 G C -0.023 174.868 174.900 -0.015 0.000 1.188 188 G CA -0.614 44.462 45.100 -0.040 0.000 0.944 188 G HN 0.506 nan 8.290 nan 0.000 0.495 189 M N 0.070 119.649 119.600 -0.036 0.000 1.715 189 M HA 0.303 4.782 4.480 -0.001 0.000 0.170 189 M C 1.745 178.033 176.300 -0.021 0.000 1.261 189 M CA 0.790 56.077 55.300 -0.022 0.000 0.770 189 M CB -0.159 32.420 32.600 -0.035 0.000 1.112 189 M HN 0.605 nan 8.290 nan 0.000 0.385 190 G N -0.367 108.429 108.800 -0.007 0.000 2.393 190 G HA2 0.229 4.188 3.960 -0.001 0.000 0.268 190 G HA3 0.229 4.188 3.960 -0.001 0.000 0.268 190 G C -2.496 172.386 174.900 -0.030 0.000 1.472 190 G CA -0.777 44.322 45.100 -0.003 0.000 1.059 190 G HN 0.404 nan 8.290 nan 0.000 0.555 191 P HA 0.244 nan 4.420 nan 0.000 0.267 191 P C 0.574 177.827 177.300 -0.078 0.000 1.200 191 P CA 1.295 64.367 63.100 -0.046 0.000 0.772 191 P CB 0.597 32.282 31.700 -0.024 0.000 0.855 192 G N 1.868 110.597 108.800 -0.117 0.000 2.323 192 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.292 192 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.292 192 G C 0.219 174.989 174.900 -0.216 0.000 1.040 192 G CA 0.332 45.325 45.100 -0.177 0.000 0.942 192 G HN 0.645 nan 8.290 nan 0.000 0.506 193 D N -0.009 120.281 120.400 -0.184 0.000 2.755 193 D HA 0.528 5.167 4.640 -0.001 0.000 0.257 193 D C 1.359 177.549 176.300 -0.183 0.000 1.291 193 D CA 0.489 54.378 54.000 -0.186 0.000 0.836 193 D CB -0.378 40.336 40.800 -0.143 0.000 1.059 193 D HN 0.818 nan 8.370 nan 0.000 0.486 194 A N 0.585 123.284 122.820 -0.202 0.000 2.587 194 A HA 0.132 4.451 4.320 -0.001 0.000 0.235 194 A C 0.355 177.854 177.584 -0.142 0.000 1.044 194 A CA 0.145 52.070 52.037 -0.186 0.000 0.754 194 A CB -0.106 18.786 19.000 -0.180 0.000 0.968 194 A HN 0.413 nan 8.150 nan 0.000 0.509 195 I N 2.471 122.956 120.570 -0.142 0.000 2.471 195 I HA 0.136 4.305 4.170 -0.001 0.000 0.286 195 I C 1.712 177.802 176.117 -0.045 0.000 1.079 195 I CA 1.083 62.327 61.300 -0.093 0.000 1.398 195 I CB 1.333 39.266 38.000 -0.112 0.000 1.403 195 I HN 0.825 nan 8.210 nan 0.000 0.530 196 T N 1.017 115.574 114.554 0.004 0.000 2.990 196 T HA 0.431 4.780 4.350 -0.001 0.000 0.250 196 T C 0.603 175.343 174.700 0.067 0.000 1.041 196 T CA 0.142 62.271 62.100 0.049 0.000 1.010 196 T CB 0.235 69.164 68.868 0.102 0.000 1.003 196 T HN 0.683 nan 8.240 nan 0.000 0.499 197 G N 0.388 109.219 108.800 0.052 0.000 2.720 197 G HA2 0.664 4.623 3.960 -0.001 0.000 0.295 197 G HA3 0.664 4.623 3.960 -0.001 0.000 0.295 197 G C -1.867 173.058 174.900 0.041 0.000 1.437 197 G CA -0.947 44.193 45.100 0.067 0.000 0.886 197 G HN 0.279 nan 8.290 nan 0.000 0.509 198 M N 0.769 120.406 119.600 0.061 0.000 2.322 198 M HA 0.524 5.003 4.480 -0.001 0.000 0.285 198 M C -1.199 175.148 176.300 0.078 0.000 1.119 198 M CA -0.639 54.677 55.300 0.026 0.000 0.953 198 M CB 3.037 35.633 32.600 -0.006 0.000 1.701 198 M HN 0.507 nan 8.290 nan 0.000 0.479 199 K N 2.876 123.322 120.400 0.077 0.000 2.588 199 K HA 0.486 4.806 4.320 -0.001 0.000 0.250 199 K C -1.769 174.961 176.600 0.216 0.000 0.972 199 K CA -0.445 55.950 56.287 0.181 0.000 0.821 199 K CB 1.358 33.962 32.500 0.173 0.000 1.249 199 K HN 0.470 nan 8.250 nan 0.000 0.442 200 F N 2.328 122.375 119.950 0.162 0.000 2.563 200 F HA 0.071 4.598 4.527 -0.001 0.000 0.363 200 F C 1.214 177.106 175.800 0.152 0.000 1.123 200 F CA 0.191 58.257 58.000 0.110 0.000 1.307 200 F CB 0.422 39.431 39.000 0.015 0.000 1.115 200 F HN 0.528 nan 8.300 nan 0.000 0.592 201 N N 3.338 122.189 118.700 0.251 0.000 2.431 201 N HA -0.031 4.708 4.740 -0.001 0.000 0.265 201 N C 0.849 176.447 175.510 0.147 0.000 1.184 201 N CA 0.322 53.502 53.050 0.217 0.000 0.943 201 N CB 0.706 39.190 38.487 -0.004 0.000 1.080 201 N HN 0.670 nan 8.380 nan 0.000 0.477 202 Q N 2.682 122.492 119.800 0.017 0.000 2.096 202 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 202 Q C 0.502 176.467 176.000 -0.059 0.000 0.982 202 Q CA 1.548 57.274 55.803 -0.129 0.000 0.850 202 Q CB -0.021 28.495 28.738 -0.369 0.000 0.901 202 Q HN 0.712 nan 8.270 nan 0.000 0.422 203 F N -0.121 119.898 119.950 0.115 0.000 2.558 203 F HA 0.051 4.577 4.527 -0.001 0.000 0.298 203 F C 0.732 176.583 175.800 0.085 0.000 1.119 203 F CA 0.391 58.444 58.000 0.089 0.000 1.451 203 F CB 0.090 39.142 39.000 0.086 0.000 1.091 203 F HN 0.025 nan 8.300 nan 0.000 0.563 204 N N -0.690 118.158 118.700 0.247 0.000 2.747 204 N HA 0.013 4.753 4.740 -0.001 0.000 0.262 204 N C 0.341 175.962 175.510 0.185 0.000 1.261 204 N CA 0.179 53.342 53.050 0.189 0.000 0.809 204 N CB 0.557 39.139 38.487 0.159 0.000 1.450 204 N HN -0.017 nan 8.380 nan 0.000 0.560 205 T N -1.075 113.598 114.554 0.199 0.000 3.227 205 T HA 0.017 4.366 4.350 -0.001 0.000 0.257 205 T C 0.903 175.843 174.700 0.399 0.000 1.162 205 T CA 0.427 62.674 62.100 0.247 0.000 1.051 205 T CB -0.225 68.678 68.868 0.059 0.000 0.953 205 T HN 0.428 nan 8.240 nan 0.000 0.535 206 N N 0.686 119.579 118.700 0.321 0.000 2.336 206 N HA 0.087 4.826 4.740 -0.001 0.000 0.189 206 N C -0.114 175.604 175.510 0.347 0.000 1.113 206 N CA 0.043 53.332 53.050 0.398 0.000 0.858 206 N CB 0.320 38.966 38.487 0.265 0.000 0.970 206 N HN 0.621 nan 8.380 nan 0.000 0.471 207 Q N 0.370 120.273 119.800 0.171 0.000 2.345 207 Q HA 0.515 4.854 4.340 -0.001 0.000 0.268 207 Q C -1.093 174.772 176.000 -0.224 0.000 1.054 207 Q CA -0.483 55.267 55.803 -0.088 0.000 0.835 207 Q CB 3.013 31.676 28.738 -0.125 0.000 1.339 207 Q HN 0.100 nan 8.270 nan 0.000 0.447 208 L N 2.433 123.395 121.223 -0.436 0.000 2.409 208 L HA 0.488 4.828 4.340 -0.001 0.000 0.272 208 L C -1.283 175.341 176.870 -0.410 0.000 0.980 208 L CA -0.725 53.840 54.840 -0.457 0.000 0.826 208 L CB 1.306 43.014 42.059 -0.584 0.000 1.268 208 L HN 0.619 nan 8.230 nan 0.000 0.407 209 F N 3.779 123.653 119.950 -0.127 0.000 2.466 209 F HA 0.273 4.799 4.527 -0.001 0.000 0.363 209 F C 0.244 175.978 175.800 -0.110 0.000 1.109 209 F CA -0.368 57.577 58.000 -0.092 0.000 1.161 209 F CB 0.769 39.703 39.000 -0.110 0.000 1.117 209 F HN 0.002 nan 8.300 nan 0.000 0.539 210 V N 3.087 123.026 119.914 0.042 0.000 2.448 210 V HA 0.431 4.550 4.120 -0.001 0.000 0.295 210 V C -0.250 175.854 176.094 0.017 0.000 1.025 210 V CA -0.853 61.439 62.300 -0.013 0.000 0.859 210 V CB 1.792 33.562 31.823 -0.090 0.000 0.988 210 V HN 0.741 nan 8.190 nan 0.000 0.431 211 S N 3.265 118.977 115.700 0.021 0.000 2.475 211 S HA 0.833 5.302 4.470 -0.001 0.000 0.298 211 S C -0.420 174.204 174.600 0.040 0.000 1.119 211 S CA -0.522 57.705 58.200 0.045 0.000 1.085 211 S CB 1.746 64.986 63.200 0.067 0.000 1.028 211 S HN 0.821 nan 8.310 nan 0.000 0.489 212 S N 2.508 118.242 115.700 0.057 0.000 2.533 212 S HA 0.446 4.915 4.470 -0.001 0.000 0.271 212 S C 0.734 175.348 174.600 0.024 0.000 1.143 212 S CA -0.904 57.299 58.200 0.004 0.000 0.891 212 S CB 0.831 64.007 63.200 -0.039 0.000 1.105 212 S HN 0.773 nan 8.310 nan 0.000 0.468 213 I N 3.153 123.691 120.570 -0.054 0.000 2.163 213 I HA -0.197 3.972 4.170 -0.001 0.000 0.243 213 I C 2.442 178.465 176.117 -0.157 0.000 1.085 213 I CA 1.472 62.696 61.300 -0.127 0.000 1.347 213 I CB -0.077 37.686 38.000 -0.396 0.000 1.044 213 I HN 0.633 nan 8.210 nan 0.000 0.408 214 R N -0.341 120.034 120.500 -0.208 0.000 2.167 214 R HA 0.104 4.443 4.340 -0.001 0.000 0.201 214 R C 2.197 178.386 176.300 -0.184 0.000 1.024 214 R CA 0.763 56.692 56.100 -0.286 0.000 1.053 214 R CB -0.295 29.813 30.300 -0.320 0.000 0.987 214 R HN 0.324 nan 8.270 nan 0.000 0.493 215 G N 0.676 109.410 108.800 -0.110 0.000 2.744 215 G HA2 0.197 4.156 3.960 -0.001 0.000 0.211 215 G HA3 0.197 4.156 3.960 -0.001 0.000 0.211 215 G C 0.665 175.554 174.900 -0.018 0.000 1.143 215 G CA 0.550 45.611 45.100 -0.065 0.000 0.788 215 G HN 0.455 nan 8.290 nan 0.000 0.534 216 A N -0.941 121.893 122.820 0.024 0.000 5.479 216 A HA -0.183 4.137 4.320 -0.001 0.000 0.301 216 A C 0.626 178.247 177.584 0.063 0.000 1.961 216 A CA 1.438 53.548 52.037 0.122 0.000 0.716 216 A CB -1.623 17.462 19.000 0.142 0.000 1.266 216 A HN 0.840 nan 8.150 nan 0.000 0.372 217 T N 1.386 115.934 114.554 -0.010 0.000 2.864 217 T HA 0.640 4.989 4.350 -0.001 0.000 0.310 217 T C -0.120 174.669 174.700 0.148 0.000 1.040 217 T CA 0.461 62.559 62.100 -0.003 0.000 0.977 217 T CB 0.865 69.633 68.868 -0.167 0.000 0.976 217 T HN 1.522 nan 8.240 nan 0.000 0.459 218 T N 0.690 115.344 114.554 0.168 0.000 2.887 218 T HA 0.699 5.048 4.350 -0.001 0.000 0.292 218 T C -0.679 174.173 174.700 0.254 0.000 1.087 218 T CA -1.019 61.217 62.100 0.226 0.000 1.009 218 T CB 1.438 70.334 68.868 0.046 0.000 1.203 218 T HN 0.395 nan 8.240 nan 0.000 0.518 219 L N 1.695 123.052 121.223 0.223 0.000 2.255 219 L HA 0.517 4.856 4.340 -0.001 0.000 0.289 219 L C 0.110 176.898 176.870 -0.137 0.000 1.046 219 L CA -0.721 54.099 54.840 -0.033 0.000 0.816 219 L CB 0.557 42.593 42.059 -0.040 0.000 1.197 219 L HN 0.677 nan 8.230 nan 0.000 0.427 220 R N 2.649 123.021 120.500 -0.214 0.000 2.700 220 R HA 0.469 4.809 4.340 -0.001 0.000 0.253 220 R C -1.091 175.033 176.300 -0.293 0.000 1.091 220 R CA -0.847 55.116 56.100 -0.228 0.000 1.104 220 R CB 1.329 31.482 30.300 -0.245 0.000 1.202 220 R HN 0.489 nan 8.270 nan 0.000 0.532 221 D N -0.459 119.787 120.400 -0.257 0.000 2.527 221 D HA 0.176 4.815 4.640 -0.001 0.000 0.233 221 D C -0.109 176.048 176.300 -0.239 0.000 1.063 221 D CA -0.603 53.275 54.000 -0.203 0.000 0.880 221 D CB 1.303 42.061 40.800 -0.069 0.000 1.457 221 D HN 0.320 nan 8.370 nan 0.000 0.475 222 F N 0.675 120.622 119.950 -0.005 0.000 2.771 222 F HA -0.059 4.467 4.527 -0.001 0.000 0.299 222 F C 2.316 178.136 175.800 0.033 0.000 1.177 222 F CA 0.248 58.258 58.000 0.015 0.000 1.450 222 F CB 0.168 39.194 39.000 0.043 0.000 1.114 222 F HN 0.202 nan 8.300 nan 0.000 0.587 223 S N -0.775 115.009 115.700 0.139 0.000 2.428 223 S HA 0.159 4.628 4.470 -0.001 0.000 0.230 223 S C 2.050 176.691 174.600 0.068 0.000 1.014 223 S CA 0.761 59.021 58.200 0.098 0.000 0.957 223 S CB -0.198 63.040 63.200 0.063 0.000 0.784 223 S HN 0.528 nan 8.310 nan 0.000 0.499 224 G N 0.866 109.676 108.800 0.016 0.000 2.201 224 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.212 224 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.212 224 G C 0.128 175.009 174.900 -0.031 0.000 0.994 224 G CA -0.068 45.026 45.100 -0.010 0.000 0.644 224 G HN 0.502 nan 8.290 nan 0.000 0.508 225 S N -0.061 115.621 115.700 -0.028 0.000 2.560 225 S HA 0.413 4.882 4.470 -0.001 0.000 0.284 225 S C 0.595 175.157 174.600 -0.063 0.000 1.327 225 S CA 0.068 58.248 58.200 -0.034 0.000 1.055 225 S CB 1.980 65.167 63.200 -0.022 0.000 0.868 225 S HN 0.768 nan 8.310 nan 0.000 0.506 226 V N 4.899 124.780 119.914 -0.056 0.000 2.288 226 V HA 0.206 4.325 4.120 -0.001 0.000 0.266 226 V C 1.028 177.079 176.094 -0.071 0.000 1.048 226 V CA -0.148 62.111 62.300 -0.069 0.000 0.842 226 V CB 0.133 31.922 31.823 -0.057 0.000 1.064 226 V HN 0.866 nan 8.190 nan 0.000 0.472 227 I N 2.388 122.908 120.570 -0.084 0.000 2.353 227 I HA -0.009 4.160 4.170 -0.001 0.000 0.248 227 I C 1.196 177.253 176.117 -0.099 0.000 1.119 227 I CA 1.256 62.509 61.300 -0.078 0.000 1.417 227 I CB 0.316 38.271 38.000 -0.075 0.000 1.078 227 I HN 0.610 nan 8.210 nan 0.000 0.421 228 Q N -0.042 119.677 119.800 -0.134 0.000 2.340 228 Q HA 0.435 4.774 4.340 -0.001 0.000 0.276 228 Q C -1.692 174.104 176.000 -0.340 0.000 1.048 228 Q CA -0.487 55.159 55.803 -0.261 0.000 0.832 228 Q CB 2.953 31.490 28.738 -0.334 0.000 1.373 228 Q HN -0.136 nan 8.270 nan 0.000 0.409 229 V N 4.257 123.926 119.914 -0.408 0.000 2.417 229 V HA 0.387 4.507 4.120 -0.001 0.000 0.291 229 V C -0.493 175.324 176.094 -0.463 0.000 1.024 229 V CA -0.152 61.971 62.300 -0.296 0.000 0.861 229 V CB 1.165 32.906 31.823 -0.136 0.000 0.985 229 V HN 0.802 nan 8.190 nan 0.000 0.436 230 F N 1.749 121.681 119.950 -0.030 0.000 2.706 230 F HA 0.381 4.907 4.527 -0.001 0.000 0.308 230 F C 1.931 177.659 175.800 -0.121 0.000 1.095 230 F CA 0.520 58.486 58.000 -0.057 0.000 1.244 230 F CB -0.096 38.869 39.000 -0.058 0.000 1.063 230 F HN 0.554 nan 8.300 nan 0.000 0.582 231 A N 0.641 123.489 122.820 0.046 0.000 1.830 231 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 231 A C 0.938 178.518 177.584 -0.006 0.000 1.218 231 A CA 1.297 53.307 52.037 -0.045 0.000 0.628 231 A CB -0.518 18.488 19.000 0.010 0.000 0.860 231 A HN 0.196 nan 8.150 nan 0.000 0.454 232 K N -0.663 119.780 120.400 0.071 0.000 3.350 232 K HA -0.074 4.245 4.320 -0.001 0.000 0.279 232 K C -0.192 176.517 176.600 0.180 0.000 1.187 232 K CA 1.054 57.427 56.287 0.143 0.000 0.830 232 K CB -2.560 30.064 32.500 0.206 0.000 1.334 232 K HN 0.770 nan 8.250 nan 0.000 0.471 233 T N -0.919 113.687 114.554 0.085 0.000 3.121 233 T HA 0.194 4.543 4.350 -0.001 0.000 0.256 233 T C 0.722 175.430 174.700 0.014 0.000 0.942 233 T CA -0.077 62.033 62.100 0.016 0.000 1.158 233 T CB 0.793 69.649 68.868 -0.020 0.000 0.963 233 T HN 0.336 nan 8.240 nan 0.000 0.660 234 D N 2.177 122.567 120.400 -0.016 0.000 2.838 234 D HA 0.190 4.829 4.640 -0.001 0.000 0.245 234 D C 0.979 177.284 176.300 0.008 0.000 1.424 234 D CA -0.100 53.923 54.000 0.037 0.000 1.214 234 D CB 0.307 41.197 40.800 0.149 0.000 0.937 234 D HN 0.485 nan 8.370 nan 0.000 0.232 235 S N -1.481 114.163 115.700 -0.093 0.000 2.645 235 S HA 0.192 4.661 4.470 -0.001 0.000 0.266 235 S C 0.044 174.600 174.600 -0.074 0.000 1.258 235 S CA -0.359 57.836 58.200 -0.008 0.000 0.990 235 S CB 0.273 63.498 63.200 0.042 0.000 0.967 235 S HN 0.394 nan 8.310 nan 0.000 0.556 236 W N 0.510 121.740 121.300 -0.116 0.000 3.278 236 W HA 0.330 4.990 4.660 -0.001 0.000 0.308 236 W C 1.453 177.975 176.519 0.005 0.000 1.253 236 W CA -0.442 56.862 57.345 -0.068 0.000 1.759 236 W CB 0.014 29.455 29.460 -0.032 0.000 1.093 236 W HN 0.692 nan 8.180 nan 0.000 0.648 237 D N -0.669 119.828 120.400 0.162 0.000 2.137 237 D HA -0.075 4.564 4.640 -0.001 0.000 0.202 237 D C 0.303 176.729 176.300 0.210 0.000 0.970 237 D CA 1.219 55.337 54.000 0.198 0.000 0.837 237 D CB -0.060 40.847 40.800 0.179 0.000 0.981 237 D HN 0.193 nan 8.370 nan 0.000 0.475 238 Y N -1.174 119.147 120.300 0.035 0.000 2.549 238 Y HA 0.542 5.092 4.550 -0.001 0.000 0.339 238 Y C -1.031 174.836 175.900 -0.054 0.000 1.053 238 Y CA -1.710 56.256 58.100 -0.223 0.000 1.105 238 Y CB 0.648 38.895 38.460 -0.354 0.000 1.258 238 Y HN -0.065 nan 8.280 nan 0.000 0.478 239 W N 0.263 121.514 121.300 -0.082 0.000 3.083 239 W HA 0.687 5.346 4.660 -0.001 0.000 0.333 239 W C -2.405 174.017 176.519 -0.162 0.000 1.217 239 W CA -1.974 55.273 57.345 -0.163 0.000 1.170 239 W CB 0.510 29.886 29.460 -0.139 0.000 1.437 239 W HN 0.525 nan 8.180 nan 0.000 0.557 240 Y N 0.895 121.323 120.300 0.213 0.000 2.319 240 Y HA 0.346 4.895 4.550 -0.001 0.000 0.328 240 Y C 0.857 176.840 175.900 0.138 0.000 1.133 240 Y CA -0.227 57.938 58.100 0.108 0.000 1.265 240 Y CB 1.148 39.659 38.460 0.084 0.000 1.218 240 Y HN 0.668 nan 8.280 nan 0.000 0.508 241 C N 1.132 120.549 119.300 0.196 0.000 3.336 241 C HA 0.380 4.839 4.460 -0.001 0.000 0.291 241 C C -0.281 174.772 174.990 0.105 0.000 1.363 241 C CA -0.569 58.539 59.018 0.150 0.000 1.737 241 C CB -1.536 26.236 27.740 0.055 0.000 2.274 241 C HN 0.937 nan 8.230 nan 0.000 0.663 242 C N -0.568 118.784 119.300 0.087 0.000 3.275 242 C HA 0.734 5.193 4.460 -0.001 0.000 0.345 242 C C -1.198 173.784 174.990 -0.012 0.000 1.257 242 C CA -0.834 58.207 59.018 0.037 0.000 1.203 242 C CB 0.343 28.076 27.740 -0.011 0.000 1.492 242 C HN 0.237 nan 8.230 nan 0.000 0.484 243 V N -1.123 118.772 119.914 -0.032 0.000 2.888 243 V HA 0.928 5.047 4.120 -0.001 0.000 0.309 243 V C -1.403 174.642 176.094 -0.082 0.000 1.114 243 V CA -0.107 62.146 62.300 -0.078 0.000 0.940 243 V CB 1.845 33.631 31.823 -0.061 0.000 1.021 243 V HN 1.195 nan 8.190 nan 0.000 0.426 244 D N 1.292 121.630 120.400 -0.104 0.000 2.756 244 D HA 0.735 5.374 4.640 -0.001 0.000 0.226 244 D C -0.927 175.393 176.300 0.032 0.000 1.186 244 D CA -0.197 53.797 54.000 -0.009 0.000 0.845 244 D CB 2.517 43.328 40.800 0.019 0.000 1.610 244 D HN 1.007 nan 8.370 nan 0.000 0.465 245 V N -0.004 119.845 119.914 -0.109 0.000 2.715 245 V HA 0.870 4.989 4.120 -0.001 0.000 0.310 245 V C -0.486 175.329 176.094 -0.464 0.000 1.054 245 V CA -0.725 61.351 62.300 -0.373 0.000 0.928 245 V CB 1.675 33.017 31.823 -0.802 0.000 1.007 245 V HN 0.487 nan 8.190 nan 0.000 0.437 246 S N 2.056 117.223 115.700 -0.887 0.000 2.596 246 S HA 0.493 4.962 4.470 -0.001 0.000 0.318 246 S C 0.460 174.776 174.600 -0.474 0.000 1.097 246 S CA -0.356 57.353 58.200 -0.818 0.000 1.080 246 S CB 1.480 63.848 63.200 -1.387 0.000 0.991 246 S HN 0.756 nan 8.310 nan 0.000 0.471 247 V N 5.009 124.738 119.914 -0.308 0.000 2.427 247 V HA -0.097 4.023 4.120 -0.001 0.000 0.248 247 V C 2.624 178.662 176.094 -0.093 0.000 1.051 247 V CA 2.274 64.463 62.300 -0.186 0.000 1.048 247 V CB -0.759 30.921 31.823 -0.239 0.000 0.666 247 V HN 0.989 nan 8.190 nan 0.000 0.456 248 S N 0.268 115.894 115.700 -0.123 0.000 2.453 248 S HA -0.173 4.296 4.470 -0.001 0.000 0.231 248 S C 1.952 176.511 174.600 -0.069 0.000 1.005 248 S CA 1.239 59.398 58.200 -0.067 0.000 0.949 248 S CB -0.299 62.862 63.200 -0.066 0.000 0.774 248 S HN 0.592 nan 8.310 nan 0.000 0.510 249 R N 0.318 120.730 120.500 -0.147 0.000 2.397 249 R HA 0.175 4.514 4.340 -0.001 0.000 0.241 249 R C -0.160 176.080 176.300 -0.099 0.000 0.914 249 R CA -0.034 55.997 56.100 -0.115 0.000 1.071 249 R CB 0.039 30.242 30.300 -0.161 0.000 1.116 249 R HN 0.153 nan 8.270 nan 0.000 0.524 250 Q N 0.735 120.473 119.800 -0.103 0.000 2.435 250 Q HA -0.209 4.130 4.340 -0.001 0.000 0.312 250 Q C -0.753 175.205 176.000 -0.069 0.000 1.333 250 Q CA 1.785 57.564 55.803 -0.040 0.000 0.883 250 Q CB -1.665 27.101 28.738 0.047 0.000 1.170 250 Q HN 0.569 nan 8.270 nan 0.000 0.443 251 M N -2.364 117.110 119.600 -0.210 0.000 2.569 251 M HA 0.741 5.220 4.480 -0.001 0.000 0.279 251 M C -1.345 174.800 176.300 -0.259 0.000 1.253 251 M CA -1.197 54.000 55.300 -0.172 0.000 0.867 251 M CB 2.503 35.067 32.600 -0.060 0.000 1.727 251 M HN 0.091 nan 8.290 nan 0.000 0.467 252 L N 1.649 122.774 121.223 -0.164 0.000 2.330 252 L HA 1.044 5.383 4.340 -0.001 0.000 0.271 252 L C -1.371 175.492 176.870 -0.013 0.000 1.013 252 L CA -0.408 54.305 54.840 -0.212 0.000 0.816 252 L CB 1.968 43.660 42.059 -0.611 0.000 1.287 252 L HN 1.031 nan 8.230 nan 0.000 0.435 253 A N 1.949 124.753 122.820 -0.026 0.000 2.393 253 A HA 0.837 5.157 4.320 -0.001 0.000 0.306 253 A C -1.058 176.427 177.584 -0.165 0.000 1.050 253 A CA -0.418 51.539 52.037 -0.132 0.000 0.724 253 A CB 1.815 20.607 19.000 -0.346 0.000 1.248 253 A HN 0.639 nan 8.150 nan 0.000 0.424 254 T N 0.855 115.333 114.554 -0.126 0.000 2.952 254 T HA 0.689 5.038 4.350 -0.001 0.000 0.305 254 T C 0.110 174.833 174.700 0.038 0.000 1.064 254 T CA -0.115 61.950 62.100 -0.058 0.000 1.008 254 T CB 1.877 70.678 68.868 -0.111 0.000 1.078 254 T HN 1.207 nan 8.240 nan 0.000 0.459 255 G N 1.200 110.028 108.800 0.046 0.000 2.471 255 G HA2 0.705 4.664 3.960 -0.001 0.000 0.332 255 G HA3 0.705 4.664 3.960 -0.001 0.000 0.332 255 G C -1.072 173.858 174.900 0.050 0.000 1.176 255 G CA -0.711 44.401 45.100 0.020 0.000 0.949 255 G HN 0.796 nan 8.290 nan 0.000 0.488 256 D N -2.635 117.688 120.400 -0.128 0.000 2.727 256 D HA 0.386 5.025 4.640 -0.001 0.000 0.264 256 D C 1.317 177.384 176.300 -0.389 0.000 1.101 256 D CA 0.167 53.967 54.000 -0.334 0.000 1.122 256 D CB 0.679 41.103 40.800 -0.626 0.000 1.390 256 D HN 0.347 nan 8.370 nan 0.000 0.606 257 S N -1.977 113.356 115.700 -0.611 0.000 2.496 257 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 257 S C 1.627 175.967 174.600 -0.433 0.000 0.996 257 S CA 1.029 58.819 58.200 -0.683 0.000 0.927 257 S CB -1.059 61.275 63.200 -1.444 0.000 0.774 257 S HN 0.697 nan 8.310 nan 0.000 0.524 258 T N -2.759 111.572 114.554 -0.371 0.000 3.065 258 T HA 0.486 4.835 4.350 -0.001 0.000 0.252 258 T C 1.537 176.130 174.700 -0.180 0.000 1.099 258 T CA 0.674 62.619 62.100 -0.258 0.000 1.063 258 T CB -0.105 68.599 68.868 -0.273 0.000 0.948 258 T HN 1.129 nan 8.240 nan 0.000 0.506 259 G N 1.260 109.956 108.800 -0.173 0.000 2.154 259 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.186 259 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.186 259 G C 0.008 174.871 174.900 -0.062 0.000 1.000 259 G CA -0.558 44.501 45.100 -0.068 0.000 0.664 259 G HN 0.615 nan 8.290 nan 0.000 0.513 260 R N -0.335 120.079 120.500 -0.144 0.000 2.357 260 R HA 0.592 4.932 4.340 -0.001 0.000 0.296 260 R C -0.347 175.900 176.300 -0.088 0.000 1.052 260 R CA -0.664 55.355 56.100 -0.136 0.000 0.988 260 R CB 1.419 31.594 30.300 -0.208 0.000 1.025 260 R HN 0.202 nan 8.270 nan 0.000 0.469 261 L N 4.059 125.243 121.223 -0.064 0.000 2.295 261 L HA 0.376 4.716 4.340 -0.001 0.000 0.285 261 L C -1.090 175.795 176.870 0.026 0.000 1.035 261 L CA -0.169 54.643 54.840 -0.047 0.000 0.806 261 L CB 1.185 43.159 42.059 -0.141 0.000 1.214 261 L HN 0.507 nan 8.230 nan 0.000 0.426 262 L N 5.782 127.028 121.223 0.039 0.000 2.298 262 L HA 0.445 4.784 4.340 -0.001 0.000 0.284 262 L C -1.365 175.518 176.870 0.021 0.000 1.013 262 L CA -0.800 54.072 54.840 0.054 0.000 0.824 262 L CB 1.390 43.498 42.059 0.081 0.000 1.221 262 L HN 0.526 nan 8.230 nan 0.000 0.418 263 L N 5.811 127.083 121.223 0.082 0.000 2.296 263 L HA 0.568 4.907 4.340 -0.001 0.000 0.286 263 L C -0.552 176.325 176.870 0.012 0.000 1.023 263 L CA -0.155 54.711 54.840 0.043 0.000 0.812 263 L CB 1.550 43.649 42.059 0.068 0.000 1.223 263 L HN 0.416 nan 8.230 nan 0.000 0.421 264 L N 1.882 123.083 121.223 -0.036 0.000 2.371 264 L HA 0.830 5.169 4.340 -0.001 0.000 0.262 264 L C 0.608 177.406 176.870 -0.119 0.000 1.006 264 L CA -0.452 54.332 54.840 -0.094 0.000 0.818 264 L CB 1.716 43.783 42.059 0.013 0.000 1.354 264 L HN 0.598 nan 8.230 nan 0.000 0.415 265 G N 0.336 108.980 108.800 -0.260 0.000 2.539 265 G HA2 0.407 4.366 3.960 -0.001 0.000 0.258 265 G HA3 0.407 4.366 3.960 -0.001 0.000 0.258 265 G C 0.758 175.721 174.900 0.104 0.000 1.202 265 G CA -0.548 44.505 45.100 -0.079 0.000 0.851 265 G HN 0.674 nan 8.290 nan 0.000 0.556 266 L N 0.369 121.674 121.223 0.137 0.000 2.265 266 L HA -0.081 4.259 4.340 -0.001 0.000 0.215 266 L C 2.235 179.317 176.870 0.353 0.000 1.117 266 L CA 1.232 56.227 54.840 0.258 0.000 0.782 266 L CB -0.164 42.012 42.059 0.195 0.000 0.914 266 L HN 0.689 nan 8.230 nan 0.000 0.441 267 D N -0.792 119.767 120.400 0.264 0.000 2.363 267 D HA -0.058 4.581 4.640 -0.001 0.000 0.220 267 D C 1.512 177.920 176.300 0.179 0.000 0.994 267 D CA 0.996 55.122 54.000 0.210 0.000 0.890 267 D CB 0.071 40.987 40.800 0.194 0.000 0.906 267 D HN 0.307 nan 8.370 nan 0.000 0.530 268 G N 0.692 109.634 108.800 0.236 0.000 2.179 268 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 268 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 268 G C 0.169 175.155 174.900 0.144 0.000 0.990 268 G CA 0.158 45.348 45.100 0.149 0.000 0.646 268 G HN 0.821 nan 8.290 nan 0.000 0.517 269 H N -0.037 119.093 119.070 0.100 0.000 2.582 269 H HA 0.677 5.233 4.556 -0.001 0.000 0.345 269 H C 0.257 175.638 175.328 0.087 0.000 1.104 269 H CA -0.016 56.077 56.048 0.074 0.000 1.390 269 H CB 0.945 30.741 29.762 0.057 0.000 1.461 269 H HN 0.288 nan 8.280 nan 0.000 0.551 270 E N 4.096 124.324 120.200 0.047 0.000 2.029 270 E HA 0.077 4.427 4.350 -0.001 0.000 0.276 270 E C 0.229 176.840 176.600 0.018 0.000 1.163 270 E CA -0.182 56.218 56.400 0.001 0.000 0.909 270 E CB 0.226 29.948 29.700 0.037 0.000 1.046 270 E HN 0.796 nan 8.360 nan 0.000 0.406 271 I N 4.222 124.755 120.570 -0.062 0.000 2.339 271 I HA 0.042 4.212 4.170 -0.001 0.000 0.245 271 I C 0.578 176.795 176.117 0.167 0.000 1.096 271 I CA 0.526 61.862 61.300 0.059 0.000 1.408 271 I CB 0.125 38.140 38.000 0.025 0.000 1.092 271 I HN 0.418 nan 8.210 nan 0.000 0.423 272 F N 1.052 120.974 119.950 -0.046 0.000 2.596 272 F HA 0.504 5.031 4.527 -0.001 0.000 0.311 272 F C -0.734 175.025 175.800 -0.068 0.000 1.116 272 F CA -0.866 57.101 58.000 -0.054 0.000 0.957 272 F CB 1.532 40.489 39.000 -0.072 0.000 1.250 272 F HN -0.288 nan 8.300 nan 0.000 0.444 273 K N 4.820 124.840 120.400 -0.634 0.000 2.656 273 K HA 0.510 4.829 4.320 -0.001 0.000 0.253 273 K C -1.955 174.275 176.600 -0.616 0.000 1.002 273 K CA -0.335 55.703 56.287 -0.416 0.000 0.880 273 K CB 1.518 33.895 32.500 -0.206 0.000 1.232 273 K HN 0.701 nan 8.250 nan 0.000 0.456 274 E N 2.267 122.188 120.200 -0.465 0.000 2.375 274 E HA 0.182 4.531 4.350 -0.001 0.000 0.280 274 E C -1.968 174.538 176.600 -0.157 0.000 0.972 274 E CA -0.683 55.507 56.400 -0.350 0.000 0.782 274 E CB 1.666 31.085 29.700 -0.469 0.000 1.229 274 E HN 0.390 nan 8.360 nan 0.000 0.439 275 K N 4.196 124.521 120.400 -0.126 0.000 2.262 275 K HA 0.223 4.543 4.320 -0.001 0.000 0.288 275 K C 0.211 176.786 176.600 -0.041 0.000 1.090 275 K CA 0.130 56.365 56.287 -0.086 0.000 0.918 275 K CB 0.036 32.484 32.500 -0.086 0.000 1.139 275 K HN 0.541 nan 8.250 nan 0.000 0.462 276 L N 3.190 124.386 121.223 -0.044 0.000 2.556 276 L HA 0.161 4.500 4.340 -0.001 0.000 0.226 276 L C 0.712 177.498 176.870 -0.140 0.000 1.089 276 L CA -0.045 54.764 54.840 -0.051 0.000 0.864 276 L CB 0.003 41.913 42.059 -0.250 0.000 1.067 276 L HN 0.589 nan 8.230 nan 0.000 0.477 277 H N -0.236 118.845 119.070 0.018 0.000 2.797 277 H HA 0.302 4.857 4.556 -0.001 0.000 0.372 277 H C -0.101 175.208 175.328 -0.031 0.000 1.168 277 H CA -0.580 55.468 56.048 0.000 0.000 1.163 277 H CB 2.065 31.814 29.762 -0.020 0.000 1.778 277 H HN -0.122 nan 8.280 nan 0.000 0.551 278 K N 0.393 120.855 120.400 0.102 0.000 2.444 278 K HA 0.362 4.681 4.320 -0.001 0.000 0.193 278 K C 0.191 176.796 176.600 0.008 0.000 1.024 278 K CA 0.124 56.431 56.287 0.033 0.000 1.077 278 K CB 0.707 33.221 32.500 0.024 0.000 0.833 278 K HN 0.477 nan 8.250 nan 0.000 0.517 279 A N 1.055 123.882 122.820 0.011 0.000 2.536 279 A HA 0.257 4.576 4.320 -0.001 0.000 0.293 279 A C -1.358 176.173 177.584 -0.088 0.000 1.119 279 A CA -0.918 51.091 52.037 -0.047 0.000 0.654 279 A CB 0.620 19.596 19.000 -0.040 0.000 1.291 279 A HN 0.089 nan 8.150 nan 0.000 0.439 280 K N 0.752 121.073 120.400 -0.132 0.000 2.476 280 K HA 0.109 4.428 4.320 -0.001 0.000 0.273 280 K C -0.595 175.899 176.600 -0.176 0.000 1.056 280 K CA 0.299 56.481 56.287 -0.174 0.000 1.150 280 K CB -0.121 32.290 32.500 -0.148 0.000 0.838 280 K HN 0.433 nan 8.250 nan 0.000 0.486 281 V N 6.090 125.897 119.914 -0.179 0.000 2.397 281 V HA -0.035 4.084 4.120 -0.001 0.000 0.262 281 V C 1.624 177.636 176.094 -0.136 0.000 1.047 281 V CA 0.409 62.594 62.300 -0.192 0.000 1.003 281 V CB 0.492 32.235 31.823 -0.134 0.000 1.037 281 V HN 1.048 nan 8.190 nan 0.000 0.480 282 T N 1.181 115.650 114.554 -0.140 0.000 2.978 282 T HA 0.012 4.361 4.350 -0.001 0.000 0.262 282 T C 0.538 175.245 174.700 0.011 0.000 1.063 282 T CA 0.686 62.747 62.100 -0.065 0.000 1.140 282 T CB -0.014 68.801 68.868 -0.089 0.000 0.886 282 T HN 0.682 nan 8.240 nan 0.000 0.470 283 H N -0.249 118.726 119.070 -0.158 0.000 3.085 283 H HA 0.634 5.189 4.556 -0.001 0.000 0.356 283 H C -1.684 173.559 175.328 -0.141 0.000 1.178 283 H CA -0.290 55.672 56.048 -0.143 0.000 1.214 283 H CB 1.679 31.312 29.762 -0.216 0.000 1.881 283 H HN 0.391 nan 8.280 nan 0.000 0.538 284 A N 3.633 126.092 122.820 -0.601 0.000 2.449 284 A HA 0.626 4.945 4.320 -0.001 0.000 0.302 284 A C -1.289 175.954 177.584 -0.568 0.000 1.048 284 A CA -0.592 51.176 52.037 -0.448 0.000 0.708 284 A CB 1.681 20.477 19.000 -0.340 0.000 1.274 284 A HN 0.705 nan 8.150 nan 0.000 0.410 285 E N 1.681 121.680 120.200 -0.335 0.000 2.291 285 E HA 0.538 4.887 4.350 -0.001 0.000 0.276 285 E C -1.746 174.811 176.600 -0.071 0.000 0.896 285 E CA -0.500 55.821 56.400 -0.132 0.000 0.774 285 E CB 1.001 30.808 29.700 0.178 0.000 1.227 285 E HN 0.491 nan 8.360 nan 0.000 0.413 286 F N 2.862 122.839 119.950 0.043 0.000 2.495 286 F HA 0.151 4.677 4.527 -0.002 0.000 0.365 286 F C 1.286 177.083 175.800 -0.005 0.000 1.090 286 F CA -0.332 57.667 58.000 -0.001 0.000 1.235 286 F CB 0.500 39.463 39.000 -0.061 0.000 1.119 286 F HN 0.369 nan 8.300 nan 0.000 0.562 287 N N 5.456 124.147 118.700 -0.014 0.000 2.431 287 N HA 0.079 4.818 4.740 -0.001 0.000 0.265 287 N C -1.867 173.511 175.510 -0.220 0.000 1.184 287 N CA -1.470 51.339 53.050 -0.402 0.000 0.943 287 N CB 1.253 39.204 38.487 -0.892 0.000 1.080 287 N HN 0.212 nan 8.380 nan 0.000 0.477 288 P HA -0.061 nan 4.420 nan 0.000 0.219 288 P C 0.421 177.641 177.300 -0.134 0.000 1.146 288 P CA 1.285 64.326 63.100 -0.098 0.000 0.808 288 P CB 0.297 31.962 31.700 -0.058 0.000 0.779 289 R N -2.496 117.891 120.500 -0.188 0.000 2.393 289 R HA 0.282 4.621 4.340 -0.001 0.000 0.244 289 R C -0.147 176.027 176.300 -0.209 0.000 0.920 289 R CA 0.005 56.006 56.100 -0.166 0.000 1.076 289 R CB 0.076 30.288 30.300 -0.146 0.000 1.119 289 R HN 0.087 nan 8.270 nan 0.000 0.524 290 C N 1.003 120.125 119.300 -0.297 0.000 3.354 290 C HA 0.141 4.601 4.460 -0.001 0.000 0.314 290 C C 0.430 175.148 174.990 -0.452 0.000 1.019 290 C CA -1.018 57.730 59.018 -0.451 0.000 1.293 290 C CB -0.209 27.128 27.740 -0.672 0.000 1.747 290 C HN 0.449 nan 8.230 nan 0.000 0.580 291 D N 1.898 122.167 120.400 -0.218 0.000 2.191 291 D HA -0.234 4.405 4.640 -0.001 0.000 0.190 291 D C 1.809 178.141 176.300 0.052 0.000 1.007 291 D CA 2.409 56.381 54.000 -0.047 0.000 0.865 291 D CB -0.058 40.759 40.800 0.029 0.000 0.929 291 D HN 0.908 nan 8.370 nan 0.000 0.447 292 W N 0.527 121.863 121.300 0.060 0.000 2.595 292 W HA 0.140 4.799 4.660 -0.002 0.000 0.257 292 W C 0.303 176.858 176.519 0.059 0.000 1.267 292 W CA -0.334 57.048 57.345 0.062 0.000 1.300 292 W CB -0.718 28.765 29.460 0.037 0.000 1.120 292 W HN -0.033 nan 8.180 nan 0.000 0.618 293 L N 2.728 123.736 121.223 -0.359 0.000 2.369 293 L HA 0.276 4.615 4.340 -0.001 0.000 0.279 293 L C -0.337 176.498 176.870 -0.059 0.000 1.108 293 L CA 0.003 54.677 54.840 -0.276 0.000 0.852 293 L CB 0.892 42.576 42.059 -0.626 0.000 1.169 293 L HN -0.034 nan 8.230 nan 0.000 0.452 294 M N 5.349 124.998 119.600 0.083 0.000 2.326 294 M HA 0.589 5.068 4.480 -0.001 0.000 0.306 294 M C -1.023 175.388 176.300 0.185 0.000 1.054 294 M CA -0.363 54.986 55.300 0.081 0.000 0.922 294 M CB 1.885 34.432 32.600 -0.089 0.000 1.632 294 M HN 0.582 nan 8.290 nan 0.000 0.436 295 A N 2.734 125.648 122.820 0.157 0.000 2.306 295 A HA 0.840 5.160 4.320 -0.001 0.000 0.314 295 A C -0.424 177.186 177.584 0.043 0.000 1.164 295 A CA -0.352 51.705 52.037 0.033 0.000 0.822 295 A CB 0.660 19.540 19.000 -0.201 0.000 1.130 295 A HN 0.823 nan 8.150 nan 0.000 0.496 296 T N -0.685 113.938 114.554 0.115 0.000 2.912 296 T HA 0.729 5.078 4.350 -0.001 0.000 0.299 296 T C -0.311 174.386 174.700 -0.006 0.000 1.052 296 T CA -0.175 61.982 62.100 0.095 0.000 0.996 296 T CB 1.310 70.358 68.868 0.302 0.000 1.070 296 T HN 1.275 nan 8.240 nan 0.000 0.465 297 S N 1.380 116.991 115.700 -0.148 0.000 2.600 297 S HA 0.907 5.376 4.470 -0.001 0.000 0.300 297 S C -0.475 173.872 174.600 -0.422 0.000 1.087 297 S CA -0.827 57.212 58.200 -0.269 0.000 0.965 297 S CB 1.869 64.921 63.200 -0.247 0.000 1.089 297 S HN 1.180 nan 8.310 nan 0.000 0.496 298 S N -0.398 115.041 115.700 -0.435 0.000 2.570 298 S HA 0.382 4.851 4.470 -0.001 0.000 0.270 298 S C 0.422 174.889 174.600 -0.220 0.000 1.149 298 S CA -0.139 57.812 58.200 -0.415 0.000 0.837 298 S CB 1.299 64.065 63.200 -0.723 0.000 1.124 298 S HN 1.795 nan 8.310 nan 0.000 0.465 299 V N 1.339 121.163 119.914 -0.149 0.000 3.305 299 V HA 0.116 4.235 4.120 -0.001 0.000 0.269 299 V C 1.366 177.429 176.094 -0.051 0.000 1.157 299 V CA 2.015 64.266 62.300 -0.082 0.000 1.157 299 V CB -0.896 30.896 31.823 -0.051 0.000 0.772 299 V HN 0.875 nan 8.190 nan 0.000 0.498 300 D N 1.062 121.434 120.400 -0.047 0.000 2.371 300 D HA 0.136 4.775 4.640 -0.001 0.000 0.234 300 D C 1.160 177.468 176.300 0.014 0.000 1.049 300 D CA 0.708 54.711 54.000 0.006 0.000 0.907 300 D CB -0.099 40.738 40.800 0.062 0.000 0.891 300 D HN 1.214 nan 8.370 nan 0.000 0.531 301 A N -0.963 121.848 122.820 -0.015 0.000 2.945 301 A HA -0.129 4.190 4.320 -0.001 0.000 0.251 301 A C 0.696 178.311 177.584 0.052 0.000 1.355 301 A CA 1.239 53.282 52.037 0.010 0.000 0.905 301 A CB -2.748 16.277 19.000 0.043 0.000 1.104 301 A HN 0.837 nan 8.150 nan 0.000 0.733 302 T N -2.959 111.609 114.554 0.023 0.000 2.907 302 T HA 0.745 5.094 4.350 -0.001 0.000 0.292 302 T C -0.488 174.208 174.700 -0.006 0.000 1.043 302 T CA -0.282 61.856 62.100 0.063 0.000 1.003 302 T CB 2.411 71.306 68.868 0.045 0.000 1.084 302 T HN 1.201 nan 8.240 nan 0.000 0.483 303 V N 2.007 121.911 119.914 -0.016 0.000 2.540 303 V HA 0.645 4.764 4.120 -0.001 0.000 0.302 303 V C -0.347 175.657 176.094 -0.150 0.000 1.035 303 V CA -0.816 61.424 62.300 -0.101 0.000 0.873 303 V CB 1.792 33.499 31.823 -0.194 0.000 0.992 303 V HN 0.943 nan 8.190 nan 0.000 0.428 304 K N 4.290 124.621 120.400 -0.116 0.000 2.426 304 K HA 0.756 5.075 4.320 -0.001 0.000 0.251 304 K C -1.529 174.835 176.600 -0.394 0.000 0.941 304 K CA -0.668 55.410 56.287 -0.348 0.000 0.808 304 K CB 2.648 34.826 32.500 -0.537 0.000 1.265 304 K HN 0.464 nan 8.250 nan 0.000 0.432 305 L N 1.634 122.509 121.223 -0.580 0.000 2.331 305 L HA 0.604 4.943 4.340 -0.001 0.000 0.275 305 L C -1.230 175.319 176.870 -0.533 0.000 1.022 305 L CA -0.794 53.793 54.840 -0.421 0.000 0.812 305 L CB 0.949 42.743 42.059 -0.442 0.000 1.257 305 L HN 0.547 nan 8.230 nan 0.000 0.435 306 W N 0.352 121.640 121.300 -0.021 0.000 3.032 306 W HA 0.355 5.014 4.660 -0.001 0.000 0.335 306 W C -0.669 175.914 176.519 0.107 0.000 1.154 306 W CA -0.559 56.797 57.345 0.018 0.000 1.204 306 W CB 1.114 30.545 29.460 -0.049 0.000 1.416 306 W HN 0.238 nan 8.180 nan 0.000 0.521 307 D N 1.832 122.446 120.400 0.357 0.000 2.317 307 D HA 0.157 4.796 4.640 -0.001 0.000 0.234 307 D C 0.427 176.855 176.300 0.213 0.000 1.112 307 D CA -0.243 53.980 54.000 0.371 0.000 0.840 307 D CB 1.630 42.505 40.800 0.126 0.000 1.078 307 D HN 0.242 nan 8.370 nan 0.000 0.486 308 L N 4.333 125.707 121.223 0.251 0.000 2.551 308 L HA -0.003 4.336 4.340 -0.001 0.000 0.228 308 L C 2.250 179.143 176.870 0.037 0.000 1.153 308 L CA 0.880 55.775 54.840 0.092 0.000 0.851 308 L CB -0.405 41.739 42.059 0.142 0.000 0.959 308 L HN 0.515 nan 8.230 nan 0.000 0.451 309 R N -1.635 118.885 120.500 0.032 0.000 2.334 309 R HA 0.106 4.445 4.340 -0.001 0.000 0.212 309 R C 0.564 176.836 176.300 -0.047 0.000 0.897 309 R CA 0.416 56.502 56.100 -0.023 0.000 1.056 309 R CB -0.198 30.057 30.300 -0.074 0.000 1.046 309 R HN 0.205 nan 8.270 nan 0.000 0.513 310 N N 1.003 119.677 118.700 -0.043 0.000 2.588 310 N HA 0.204 4.943 4.740 -0.001 0.000 0.298 310 N C -1.345 174.171 175.510 0.010 0.000 1.718 310 N CA -0.535 52.496 53.050 -0.031 0.000 0.888 310 N CB 0.554 38.998 38.487 -0.071 0.000 1.389 310 N HN 0.300 nan 8.380 nan 0.000 0.491 311 I N 0.026 120.588 120.570 -0.014 0.000 2.377 311 I HA 0.391 4.560 4.170 -0.001 0.000 0.293 311 I C 0.340 176.492 176.117 0.057 0.000 0.987 311 I CA -0.346 60.934 61.300 -0.033 0.000 1.185 311 I CB 1.416 39.233 38.000 -0.305 0.000 1.341 311 I HN 0.110 nan 8.210 nan 0.000 0.455 312 K N 3.223 123.737 120.400 0.190 0.000 2.638 312 K HA 0.198 4.518 4.320 -0.001 0.000 0.207 312 K C -0.784 176.009 176.600 0.322 0.000 1.429 312 K CA 0.323 56.778 56.287 0.279 0.000 0.957 312 K CB 0.649 33.238 32.500 0.147 0.000 1.733 312 K HN 0.786 nan 8.250 nan 0.000 0.474 313 D N 0.079 120.626 120.400 0.245 0.000 3.453 313 D HA 0.069 4.708 4.640 -0.001 0.000 0.312 313 D C -0.195 176.226 176.300 0.201 0.000 1.349 313 D CA -0.251 53.855 54.000 0.176 0.000 0.739 313 D CB 0.531 41.386 40.800 0.091 0.000 1.312 313 D HN 0.326 nan 8.370 nan 0.000 0.628 314 K N 0.499 121.094 120.400 0.324 0.000 3.612 314 K HA -0.271 4.048 4.320 -0.001 0.000 0.274 314 K C -0.596 176.285 176.600 0.469 0.000 1.123 314 K CA 1.573 58.113 56.287 0.421 0.000 1.059 314 K CB -1.693 30.931 32.500 0.207 0.000 1.330 314 K HN 0.277 nan 8.250 nan 0.000 0.477 315 N N 0.885 119.750 118.700 0.276 0.000 2.236 315 N HA 0.060 4.799 4.740 -0.001 0.000 0.196 315 N C 0.486 175.918 175.510 -0.130 0.000 1.114 315 N CA 0.916 54.008 53.050 0.070 0.000 0.859 315 N CB 0.685 39.178 38.487 0.011 0.000 0.982 315 N HN 0.435 nan 8.380 nan 0.000 0.493 316 S N 0.179 115.960 115.700 0.136 0.000 2.631 316 S HA 0.013 4.482 4.470 -0.001 0.000 0.217 316 S C 0.445 175.053 174.600 0.015 0.000 0.958 316 S CA -0.557 57.700 58.200 0.094 0.000 0.920 316 S CB -1.042 62.293 63.200 0.225 0.000 0.776 316 S HN 0.402 nan 8.310 nan 0.000 0.517 317 Y N 0.061 120.210 120.300 -0.253 0.000 2.442 317 Y HA 0.430 4.979 4.550 -0.001 0.000 0.330 317 Y C 1.045 176.706 175.900 -0.398 0.000 1.129 317 Y CA -1.530 56.115 58.100 -0.758 0.000 1.365 317 Y CB 0.097 37.769 38.460 -1.313 0.000 1.233 317 Y HN -0.137 nan 8.280 nan 0.000 0.529 318 I N 2.767 123.204 120.570 -0.221 0.000 2.252 318 I HA -0.040 4.129 4.170 -0.001 0.000 0.245 318 I C 1.226 177.305 176.117 -0.063 0.000 1.102 318 I CA 0.795 62.032 61.300 -0.105 0.000 1.385 318 I CB -1.455 36.536 38.000 -0.015 0.000 1.064 318 I HN 0.824 nan 8.210 nan 0.000 0.414 319 A N -0.020 122.744 122.820 -0.093 0.000 2.556 319 A HA 0.627 4.946 4.320 -0.001 0.000 0.294 319 A C -0.576 176.959 177.584 -0.081 0.000 1.091 319 A CA -0.511 51.508 52.037 -0.030 0.000 0.704 319 A CB 2.070 21.035 19.000 -0.057 0.000 1.300 319 A HN 0.161 nan 8.150 nan 0.000 0.406 320 E N 0.778 120.945 120.200 -0.055 0.000 2.224 320 E HA 0.621 4.970 4.350 -0.001 0.000 0.265 320 E C -1.658 174.868 176.600 -0.123 0.000 0.878 320 E CA -0.556 55.728 56.400 -0.192 0.000 0.759 320 E CB 1.228 30.801 29.700 -0.212 0.000 1.164 320 E HN 0.541 nan 8.360 nan 0.000 0.414 321 M N 6.363 125.870 119.600 -0.155 0.000 2.065 321 M HA 0.305 4.784 4.480 -0.001 0.000 0.332 321 M C -2.394 173.922 176.300 0.028 0.000 0.988 321 M CA -2.026 53.208 55.300 -0.110 0.000 0.944 321 M CB 1.548 33.928 32.600 -0.367 0.000 1.357 321 M HN 0.162 nan 8.290 nan 0.000 0.388 322 P HA 0.155 nan 4.420 nan 0.000 0.276 322 P C -0.987 176.305 177.300 -0.012 0.000 1.235 322 P CA 0.142 63.271 63.100 0.048 0.000 0.772 322 P CB 0.607 32.313 31.700 0.010 0.000 0.871 323 H N 0.606 119.689 119.070 0.022 0.000 2.693 323 H HA 0.267 4.822 4.556 -0.001 0.000 0.348 323 H C 1.332 176.675 175.328 0.025 0.000 1.222 323 H CA -0.502 55.568 56.048 0.037 0.000 1.270 323 H CB 0.994 30.776 29.762 0.032 0.000 1.798 323 H HN 0.314 nan 8.280 nan 0.000 0.592 324 E N 0.409 120.697 120.200 0.146 0.000 2.216 324 E HA 0.028 4.377 4.350 -0.001 0.000 0.192 324 E C 0.035 176.680 176.600 0.075 0.000 0.988 324 E CA 0.986 57.434 56.400 0.079 0.000 0.834 324 E CB 0.362 30.094 29.700 0.053 0.000 0.772 324 E HN 0.278 nan 8.360 nan 0.000 0.479 325 K N -0.485 119.974 120.400 0.097 0.000 2.469 325 K HA 0.462 4.781 4.320 -0.001 0.000 0.268 325 K C -2.697 173.929 176.600 0.045 0.000 1.027 325 K CA -2.704 53.621 56.287 0.063 0.000 0.893 325 K CB 0.737 33.273 32.500 0.060 0.000 1.460 325 K HN -0.291 nan 8.250 nan 0.000 0.449 326 P HA 0.025 nan 4.420 nan 0.000 0.266 326 P C -0.637 176.623 177.300 -0.067 0.000 1.193 326 P CA -0.142 62.942 63.100 -0.027 0.000 0.770 326 P CB 0.402 32.093 31.700 -0.016 0.000 0.836 327 V N 3.767 123.589 119.914 -0.152 0.000 2.398 327 V HA 0.195 4.314 4.120 -0.001 0.000 0.286 327 V C 1.195 177.172 176.094 -0.195 0.000 1.026 327 V CA -0.281 61.877 62.300 -0.237 0.000 0.868 327 V CB 1.260 32.818 31.823 -0.442 0.000 0.982 327 V HN 0.484 nan 8.190 nan 0.000 0.443 328 N N 2.643 121.241 118.700 -0.171 0.000 2.376 328 N HA 0.174 4.914 4.740 -0.001 0.000 0.177 328 N C 0.379 175.754 175.510 -0.226 0.000 1.024 328 N CA 1.031 53.992 53.050 -0.149 0.000 0.893 328 N CB 0.549 38.974 38.487 -0.103 0.000 0.980 328 N HN 0.833 nan 8.380 nan 0.000 0.439 329 A N -0.808 121.804 122.820 -0.348 0.000 2.610 329 A HA 0.807 5.126 4.320 -0.001 0.000 0.291 329 A C -1.711 175.495 177.584 -0.630 0.000 1.086 329 A CA -0.318 51.343 52.037 -0.626 0.000 0.677 329 A CB 1.339 19.790 19.000 -0.914 0.000 1.278 329 A HN 0.054 nan 8.150 nan 0.000 0.414 330 A N 0.614 122.952 122.820 -0.802 0.000 2.611 330 A HA 0.634 4.953 4.320 -0.001 0.000 0.282 330 A C -1.920 175.394 177.584 -0.450 0.000 1.114 330 A CA -0.248 51.487 52.037 -0.504 0.000 0.800 330 A CB 0.233 19.043 19.000 -0.317 0.000 1.325 330 A HN 0.951 nan 8.150 nan 0.000 0.411 331 Y N 0.875 121.113 120.300 -0.103 0.000 2.352 331 Y HA 0.617 5.166 4.550 -0.002 0.000 0.339 331 Y C 0.013 176.077 175.900 0.273 0.000 0.992 331 Y CA -1.278 56.881 58.100 0.098 0.000 1.100 331 Y CB 1.121 39.696 38.460 0.191 0.000 1.192 331 Y HN 0.583 nan 8.280 nan 0.000 0.458 332 F N 3.560 123.801 119.950 0.486 0.000 2.443 332 F HA 0.134 4.660 4.527 -0.002 0.000 0.353 332 F C 0.817 176.641 175.800 0.040 0.000 1.101 332 F CA -0.745 57.434 58.000 0.298 0.000 1.226 332 F CB 0.609 39.700 39.000 0.152 0.000 1.140 332 F HN 0.531 nan 8.300 nan 0.000 0.557 333 N N 4.298 122.802 118.700 -0.327 0.000 2.483 333 N HA 0.040 4.780 4.740 -0.001 0.000 0.264 333 N C -2.380 172.853 175.510 -0.461 0.000 1.197 333 N CA -1.480 50.814 53.050 -1.260 0.000 0.927 333 N CB 0.778 38.162 38.487 -1.837 0.000 1.065 333 N HN 0.226 nan 8.380 nan 0.000 0.461 334 P HA -0.148 nan 4.420 nan 0.000 0.218 334 P C 1.430 178.632 177.300 -0.164 0.000 1.148 334 P CA 1.502 64.512 63.100 -0.151 0.000 0.822 334 P CB 0.143 31.777 31.700 -0.110 0.000 0.784 335 T N -2.364 112.060 114.554 -0.217 0.000 2.732 335 T HA -0.095 4.254 4.350 -0.001 0.000 0.261 335 T C 1.524 176.147 174.700 -0.129 0.000 1.040 335 T CA 1.599 63.599 62.100 -0.166 0.000 1.145 335 T CB -0.554 68.212 68.868 -0.170 0.000 0.866 335 T HN -0.119 nan 8.240 nan 0.000 0.427 336 D N -0.716 119.594 120.400 -0.150 0.000 2.525 336 D HA 0.270 4.909 4.640 -0.001 0.000 0.248 336 D C 1.054 177.300 176.300 -0.091 0.000 1.000 336 D CA 0.793 54.733 54.000 -0.100 0.000 0.923 336 D CB 0.463 41.210 40.800 -0.088 0.000 1.101 336 D HN 0.360 nan 8.370 nan 0.000 0.493 337 S N -1.162 114.483 115.700 -0.092 0.000 3.361 337 S HA -0.186 4.283 4.470 -0.001 0.000 0.288 337 S C 1.263 175.904 174.600 0.069 0.000 1.269 337 S CA 1.143 59.322 58.200 -0.035 0.000 0.976 337 S CB -1.985 61.112 63.200 -0.172 0.000 1.162 337 S HN 0.492 nan 8.310 nan 0.000 0.643 338 T N -2.285 112.298 114.554 0.049 0.000 3.081 338 T HA 0.349 4.698 4.350 -0.001 0.000 0.250 338 T C 0.267 175.014 174.700 0.078 0.000 1.100 338 T CA 0.152 62.275 62.100 0.039 0.000 1.038 338 T CB 0.214 69.059 68.868 -0.039 0.000 0.962 338 T HN 0.390 nan 8.240 nan 0.000 0.516 339 K N 0.419 120.953 120.400 0.223 0.000 2.375 339 K HA 0.693 5.013 4.320 -0.001 0.000 0.249 339 K C -1.843 175.097 176.600 0.568 0.000 0.942 339 K CA -0.992 55.486 56.287 0.318 0.000 0.806 339 K CB 2.433 35.037 32.500 0.173 0.000 1.227 339 K HN 0.027 nan 8.250 nan 0.000 0.430 340 L N 3.073 124.663 121.223 0.613 0.000 2.362 340 L HA 0.506 4.845 4.340 -0.001 0.000 0.275 340 L C -1.772 175.367 176.870 0.448 0.000 0.998 340 L CA -0.852 54.217 54.840 0.381 0.000 0.820 340 L CB 1.611 43.706 42.059 0.060 0.000 1.270 340 L HN 0.537 nan 8.230 nan 0.000 0.415 341 L N 4.052 125.476 121.223 0.336 0.000 2.313 341 L HA 0.680 5.019 4.340 -0.001 0.000 0.283 341 L C -0.433 176.393 176.870 -0.074 0.000 1.013 341 L CA 0.392 55.249 54.840 0.028 0.000 0.816 341 L CB 1.780 43.537 42.059 -0.503 0.000 1.236 341 L HN 0.664 nan 8.230 nan 0.000 0.419 342 T N 3.016 117.549 114.554 -0.035 0.000 2.856 342 T HA 0.685 5.034 4.350 -0.001 0.000 0.283 342 T C -0.844 173.786 174.700 -0.117 0.000 1.008 342 T CA -0.335 61.725 62.100 -0.066 0.000 0.997 342 T CB 1.257 70.239 68.868 0.190 0.000 0.992 342 T HN 0.675 nan 8.240 nan 0.000 0.454 343 T N 3.465 117.900 114.554 -0.199 0.000 2.881 343 T HA 0.418 4.767 4.350 -0.001 0.000 0.291 343 T C -0.483 174.132 174.700 -0.142 0.000 0.990 343 T CA -1.041 60.934 62.100 -0.208 0.000 0.976 343 T CB 1.153 69.841 68.868 -0.301 0.000 0.970 343 T HN 0.726 nan 8.240 nan 0.000 0.438 344 D N 1.883 122.304 120.400 0.034 0.000 2.506 344 D HA 0.145 4.785 4.640 -0.001 0.000 0.272 344 D C 0.533 176.960 176.300 0.212 0.000 1.214 344 D CA -0.713 53.347 54.000 0.100 0.000 1.067 344 D CB 0.919 41.819 40.800 0.167 0.000 1.117 344 D HN 0.375 nan 8.370 nan 0.000 0.578 345 Q N -1.187 118.705 119.800 0.153 0.000 2.246 345 Q HA 0.153 4.492 4.340 -0.001 0.000 0.202 345 Q C 0.980 177.066 176.000 0.143 0.000 0.883 345 Q CA -0.016 55.885 55.803 0.162 0.000 0.952 345 Q CB 0.953 29.744 28.738 0.088 0.000 1.078 345 Q HN 0.438 nan 8.270 nan 0.000 0.493 346 R N 0.372 120.927 120.500 0.092 0.000 4.019 346 R HA 0.032 4.371 4.340 -0.001 0.000 0.140 346 R C -0.132 175.936 176.300 -0.385 0.000 1.486 346 R CA 1.015 57.070 56.100 -0.075 0.000 1.119 346 R CB 0.478 30.748 30.300 -0.049 0.000 1.357 346 R HN 0.190 nan 8.270 nan 0.000 0.449 347 N N 0.325 118.859 118.700 -0.277 0.000 2.475 347 N HA 0.173 4.912 4.740 -0.001 0.000 0.272 347 N C -1.649 173.821 175.510 -0.066 0.000 1.482 347 N CA -0.464 52.376 53.050 -0.351 0.000 0.863 347 N CB 0.816 39.168 38.487 -0.225 0.000 1.400 347 N HN 0.174 nan 8.380 nan 0.000 0.489 348 E N 0.641 120.918 120.200 0.129 0.000 2.210 348 E HA 0.470 4.819 4.350 -0.001 0.000 0.266 348 E C -0.833 175.928 176.600 0.269 0.000 0.883 348 E CA -0.693 55.818 56.400 0.184 0.000 0.761 348 E CB 2.301 32.082 29.700 0.136 0.000 1.156 348 E HN 0.214 nan 8.360 nan 0.000 0.412 349 I N 2.884 123.523 120.570 0.114 0.000 2.433 349 I HA 0.435 4.604 4.170 -0.001 0.000 0.292 349 I C -0.231 175.864 176.117 -0.037 0.000 1.001 349 I CA -0.589 60.699 61.300 -0.020 0.000 1.119 349 I CB 1.529 39.431 38.000 -0.163 0.000 1.289 349 I HN 0.276 nan 8.210 nan 0.000 0.438 350 R N 4.244 124.748 120.500 0.007 0.000 2.750 350 R HA 0.784 5.123 4.340 -0.001 0.000 0.281 350 R C -1.519 174.799 176.300 0.030 0.000 0.972 350 R CA -0.805 55.300 56.100 0.009 0.000 0.912 350 R CB 2.771 33.135 30.300 0.108 0.000 1.187 350 R HN 0.294 nan 8.270 nan 0.000 0.464 351 V N 2.821 122.711 119.914 -0.039 0.000 2.487 351 V HA 0.415 4.534 4.120 -0.001 0.000 0.298 351 V C -1.244 174.845 176.094 -0.008 0.000 1.028 351 V CA -0.872 61.481 62.300 0.088 0.000 0.860 351 V CB 1.276 33.169 31.823 0.117 0.000 0.991 351 V HN 0.604 nan 8.190 nan 0.000 0.427 352 Y N 1.663 122.071 120.300 0.180 0.000 2.352 352 Y HA 0.602 5.151 4.550 -0.001 0.000 0.339 352 Y C 0.705 176.658 175.900 0.088 0.000 0.992 352 Y CA -0.186 58.019 58.100 0.174 0.000 1.100 352 Y CB 2.291 40.950 38.460 0.332 0.000 1.192 352 Y HN 0.582 nan 8.280 nan 0.000 0.458 353 S N 0.521 116.128 115.700 -0.155 0.000 2.549 353 S HA 0.161 4.631 4.470 -0.001 0.000 0.297 353 S C 0.909 174.751 174.600 -1.263 0.000 1.115 353 S CA -0.412 57.402 58.200 -0.642 0.000 1.059 353 S CB 1.308 63.962 63.200 -0.910 0.000 1.046 353 S HN 0.826 nan 8.310 nan 0.000 0.506 354 S N 2.177 117.059 115.700 -1.364 0.000 2.423 354 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 354 S C 1.734 175.715 174.600 -1.030 0.000 1.014 354 S CA 1.261 58.408 58.200 -1.756 0.000 0.965 354 S CB -0.861 61.862 63.200 -0.794 0.000 0.785 354 S HN 0.879 nan 8.310 nan 0.000 0.495 355 Y N 1.039 121.065 120.300 -0.457 0.000 2.274 355 Y HA 0.240 4.789 4.550 -0.001 0.000 0.290 355 Y C 0.847 176.632 175.900 -0.192 0.000 1.145 355 Y CA 0.781 58.734 58.100 -0.245 0.000 1.203 355 Y CB -0.497 37.877 38.460 -0.144 0.000 0.984 355 Y HN 0.254 nan 8.280 nan 0.000 0.533 356 D N -0.831 119.351 120.400 -0.364 0.000 2.405 356 D HA 0.107 4.746 4.640 -0.001 0.000 0.264 356 D C -0.285 175.977 176.300 -0.065 0.000 1.240 356 D CA -0.883 53.064 54.000 -0.087 0.000 0.893 356 D CB -0.528 40.335 40.800 0.105 0.000 1.198 356 D HN 0.326 nan 8.370 nan 0.000 0.514 357 W N 1.454 122.773 121.300 0.031 0.000 2.421 357 W HA -0.199 4.460 4.660 -0.001 0.000 0.270 357 W C 2.524 179.116 176.519 0.121 0.000 1.233 357 W CA 0.829 58.217 57.345 0.071 0.000 1.226 357 W CB 0.230 29.716 29.460 0.043 0.000 1.121 357 W HN 0.367 nan 8.180 nan 0.000 0.579 358 S N 0.984 116.874 115.700 0.316 0.000 2.345 358 S HA -0.152 4.317 4.470 -0.001 0.000 0.220 358 S C 0.973 175.729 174.600 0.261 0.000 1.031 358 S CA 0.931 59.269 58.200 0.230 0.000 0.996 358 S CB -0.579 62.714 63.200 0.154 0.000 0.882 358 S HN 0.264 nan 8.310 nan 0.000 0.445 359 K N 1.802 122.326 120.400 0.206 0.000 2.123 359 K HA 0.594 4.913 4.320 -0.001 0.000 0.259 359 K C -3.330 173.264 176.600 -0.010 0.000 0.960 359 K CA -2.420 53.939 56.287 0.119 0.000 0.872 359 K CB 0.829 33.362 32.500 0.055 0.000 1.079 359 K HN -0.013 nan 8.250 nan 0.000 0.440 360 P HA -0.008 nan 4.420 nan 0.000 0.271 360 P C -0.425 176.677 177.300 -0.331 0.000 1.226 360 P CA -0.017 62.657 63.100 -0.709 0.000 0.765 360 P CB 0.799 32.142 31.700 -0.596 0.000 0.835 361 D N 1.975 122.197 120.400 -0.295 0.000 2.123 361 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 361 D C 0.231 176.478 176.300 -0.089 0.000 0.976 361 D CA 1.664 55.598 54.000 -0.109 0.000 0.831 361 D CB 0.451 41.215 40.800 -0.060 0.000 0.974 361 D HN 0.293 nan 8.370 nan 0.000 0.469 362 Q N -0.517 119.200 119.800 -0.138 0.000 2.359 362 Q HA 0.548 4.887 4.340 -0.001 0.000 0.274 362 Q C -1.415 174.502 176.000 -0.138 0.000 1.074 362 Q CA -0.445 55.299 55.803 -0.098 0.000 0.810 362 Q CB 2.101 30.810 28.738 -0.049 0.000 1.342 362 Q HN 0.012 nan 8.270 nan 0.000 0.427 363 I N 4.643 125.148 120.570 -0.108 0.000 2.439 363 I HA 0.434 4.603 4.170 -0.001 0.000 0.285 363 I C -0.691 175.370 176.117 -0.094 0.000 1.021 363 I CA -0.637 60.605 61.300 -0.097 0.000 1.091 363 I CB 1.416 39.366 38.000 -0.083 0.000 1.242 363 I HN 0.547 nan 8.210 nan 0.000 0.439 364 I N 6.455 126.949 120.570 -0.126 0.000 2.321 364 I HA 0.298 4.468 4.170 -0.001 0.000 0.291 364 I C -0.087 175.970 176.117 -0.100 0.000 0.998 364 I CA -0.721 60.463 61.300 -0.192 0.000 1.227 364 I CB 1.417 39.151 38.000 -0.444 0.000 1.368 364 I HN 0.313 nan 8.210 nan 0.000 0.466 365 I N 6.820 127.354 120.570 -0.060 0.000 2.308 365 I HA 0.189 4.358 4.170 -0.001 0.000 0.293 365 I C -0.001 176.143 176.117 0.045 0.000 1.078 365 I CA 0.231 61.525 61.300 -0.010 0.000 1.292 365 I CB -0.367 37.622 38.000 -0.018 0.000 1.423 365 I HN 0.574 nan 8.210 nan 0.000 0.493 366 H N 8.915 127.957 119.070 -0.047 0.000 3.017 366 H HA 0.412 4.967 4.556 -0.001 0.000 0.340 366 H C -3.000 172.275 175.328 -0.089 0.000 1.014 366 H CA -1.710 54.355 56.048 0.028 0.000 1.341 366 H CB 3.214 33.047 29.762 0.118 0.000 1.739 366 H HN 0.208 nan 8.280 nan 0.000 0.506 367 P HA 0.192 nan 4.420 nan 0.000 0.282 367 P C -0.365 176.788 177.300 -0.244 0.000 1.262 367 P CA 0.178 63.038 63.100 -0.400 0.000 0.773 367 P CB 0.131 31.655 31.700 -0.292 0.000 0.879 368 H N 2.274 121.390 119.070 0.077 0.000 3.591 368 H HA 0.145 4.700 4.556 -0.001 0.000 0.232 368 H C 0.131 175.597 175.328 0.231 0.000 1.304 368 H CA -0.674 55.511 56.048 0.229 0.000 1.112 368 H CB -0.224 29.720 29.762 0.302 0.000 2.909 368 H HN 0.357 nan 8.280 nan 0.000 0.595 369 R N 1.217 121.815 120.500 0.162 0.000 2.698 369 R HA 0.030 4.369 4.340 -0.001 0.000 0.266 369 R C -0.116 176.374 176.300 0.317 0.000 1.026 369 R CA -0.336 55.852 56.100 0.147 0.000 1.102 369 R CB 0.833 31.107 30.300 -0.042 0.000 0.978 369 R HN 0.232 nan 8.270 nan 0.000 0.436 370 Q N 2.693 122.635 119.800 0.236 0.000 2.330 370 Q HA 0.112 4.451 4.340 -0.001 0.000 0.279 370 Q C -1.592 174.606 176.000 0.331 0.000 1.024 370 Q CA 0.448 56.390 55.803 0.232 0.000 0.900 370 Q CB 0.421 29.243 28.738 0.139 0.000 1.221 370 Q HN 0.606 nan 8.270 nan 0.000 0.396 371 F N 3.157 123.179 119.950 0.121 0.000 2.588 371 F HA 0.209 4.735 4.527 -0.001 0.000 0.314 371 F C 0.728 176.525 175.800 -0.006 0.000 1.134 371 F CA -0.715 57.339 58.000 0.090 0.000 0.961 371 F CB 1.571 40.675 39.000 0.173 0.000 1.239 371 F HN 0.741 nan 8.300 nan 0.000 0.448 372 Q N 2.834 122.189 119.800 -0.742 0.000 2.173 372 Q HA -0.217 4.122 4.340 -0.001 0.000 0.208 372 Q C 0.586 176.042 176.000 -0.907 0.000 0.989 372 Q CA 1.966 57.295 55.803 -0.791 0.000 0.872 372 Q CB -0.087 28.138 28.738 -0.855 0.000 0.909 372 Q HN 0.741 nan 8.270 nan 0.000 0.420 373 H N -1.079 117.351 119.070 -1.067 0.000 2.551 373 H HA 0.237 4.793 4.556 -0.001 0.000 0.271 373 H C 0.130 175.341 175.328 -0.196 0.000 0.984 373 H CA -0.052 55.688 56.048 -0.514 0.000 1.164 373 H CB 0.357 29.901 29.762 -0.363 0.000 1.437 373 H HN 0.198 nan 8.280 nan 0.000 0.550 374 L N 1.967 123.155 121.223 -0.059 0.000 2.307 374 L HA 0.189 4.528 4.340 -0.001 0.000 0.282 374 L C -0.045 176.843 176.870 0.031 0.000 1.051 374 L CA -0.311 54.590 54.840 0.102 0.000 0.804 374 L CB 1.378 43.565 42.059 0.213 0.000 1.197 374 L HN -0.016 nan 8.230 nan 0.000 0.431 375 T N 5.819 120.392 114.554 0.032 0.000 2.867 375 T HA 0.107 4.456 4.350 -0.001 0.000 0.297 375 T C -2.323 172.404 174.700 0.046 0.000 0.989 375 T CA -0.600 61.512 62.100 0.020 0.000 1.159 375 T CB 0.348 69.226 68.868 0.016 0.000 0.928 375 T HN 0.389 nan 8.240 nan 0.000 0.538 376 P HA 0.049 nan 4.420 nan 0.000 0.260 376 P C -0.028 177.306 177.300 0.058 0.000 1.172 376 P CA 0.114 63.249 63.100 0.058 0.000 0.760 376 P CB 0.103 31.823 31.700 0.033 0.000 0.773 377 I N 4.093 124.712 120.570 0.082 0.000 2.556 377 I HA 0.057 4.226 4.170 -0.001 0.000 0.284 377 I C 0.932 177.034 176.117 -0.025 0.000 1.114 377 I CA 0.449 61.785 61.300 0.060 0.000 1.418 377 I CB 0.146 38.226 38.000 0.134 0.000 1.394 377 I HN 0.181 nan 8.210 nan 0.000 0.552 378 K N 5.454 125.847 120.400 -0.013 0.000 2.397 378 K HA 0.680 4.999 4.320 -0.001 0.000 0.253 378 K C -0.815 175.781 176.600 -0.007 0.000 0.932 378 K CA -0.663 55.608 56.287 -0.028 0.000 0.795 378 K CB 2.211 34.748 32.500 0.061 0.000 1.159 378 K HN 0.657 nan 8.250 nan 0.000 0.424 379 A N 1.824 124.600 122.820 -0.074 0.000 2.331 379 A HA 0.538 4.857 4.320 -0.001 0.000 0.283 379 A C 0.095 177.672 177.584 -0.012 0.000 1.142 379 A CA -0.213 51.771 52.037 -0.089 0.000 0.812 379 A CB 0.293 19.172 19.000 -0.203 0.000 1.074 379 A HN 0.749 nan 8.150 nan 0.000 0.497 380 T N -1.021 113.496 114.554 -0.061 0.000 2.907 380 T HA 0.647 4.996 4.350 -0.001 0.000 0.290 380 T C -0.591 174.064 174.700 -0.075 0.000 1.066 380 T CA -0.703 61.324 62.100 -0.121 0.000 1.012 380 T CB 0.726 69.526 68.868 -0.113 0.000 1.184 380 T HN 0.594 nan 8.240 nan 0.000 0.522 381 W N 0.560 121.905 121.300 0.075 0.000 2.283 381 W HA 0.424 5.083 4.660 -0.001 0.000 0.341 381 W C 1.100 177.713 176.519 0.156 0.000 1.206 381 W CA -0.629 56.790 57.345 0.122 0.000 1.294 381 W CB 0.493 30.000 29.460 0.079 0.000 1.154 381 W HN 0.685 nan 8.180 nan 0.000 0.613 382 H N 4.314 123.571 119.070 0.312 0.000 2.652 382 H HA 0.052 4.607 4.556 -0.001 0.000 0.349 382 H C -1.359 173.933 175.328 -0.060 0.000 1.099 382 H CA -1.316 54.697 56.048 -0.059 0.000 1.417 382 H CB 1.688 31.255 29.762 -0.325 0.000 1.457 382 H HN 0.138 nan 8.280 nan 0.000 0.568 383 P HA -0.065 nan 4.420 nan 0.000 0.223 383 P C 0.786 177.920 177.300 -0.276 0.000 1.151 383 P CA 1.169 64.079 63.100 -0.317 0.000 0.787 383 P CB 0.423 31.893 31.700 -0.382 0.000 0.788 384 M N -3.469 115.980 119.600 -0.252 0.000 2.296 384 M HA 0.203 4.682 4.480 -0.001 0.000 0.291 384 M C -0.150 175.728 176.300 -0.703 0.000 1.013 384 M CA 0.222 55.205 55.300 -0.529 0.000 1.089 384 M CB 0.789 32.897 32.600 -0.820 0.000 1.677 384 M HN -0.220 nan 8.290 nan 0.000 0.584 385 Y N -0.978 119.303 120.300 -0.032 0.000 2.576 385 Y HA 0.331 4.880 4.550 -0.002 0.000 0.346 385 Y C -0.328 175.579 175.900 0.011 0.000 1.018 385 Y CA -1.657 56.371 58.100 -0.121 0.000 1.050 385 Y CB 0.849 39.139 38.460 -0.283 0.000 1.280 385 Y HN -0.173 nan 8.280 nan 0.000 0.474 386 D N 2.837 123.359 120.400 0.203 0.000 2.662 386 D HA 0.216 4.855 4.640 -0.001 0.000 0.228 386 D C -0.777 175.737 176.300 0.357 0.000 1.093 386 D CA 0.688 54.858 54.000 0.284 0.000 1.075 386 D CB -0.408 40.515 40.800 0.204 0.000 1.122 386 D HN 0.322 nan 8.370 nan 0.000 0.475 387 L N 0.602 122.056 121.223 0.384 0.000 2.341 387 L HA 0.574 4.913 4.340 -0.001 0.000 0.267 387 L C 0.064 177.125 176.870 0.319 0.000 1.009 387 L CA -1.071 53.945 54.840 0.293 0.000 0.819 387 L CB 2.102 44.275 42.059 0.190 0.000 1.323 387 L HN -0.117 nan 8.230 nan 0.000 0.425 388 I N 1.880 122.577 120.570 0.212 0.000 2.465 388 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 388 I C -0.494 175.728 176.117 0.175 0.000 1.014 388 I CA -0.918 60.445 61.300 0.106 0.000 1.093 388 I CB 2.117 40.108 38.000 -0.016 0.000 1.267 388 I HN 0.189 nan 8.210 nan 0.000 0.431 389 V N 3.272 123.290 119.914 0.174 0.000 2.427 389 V HA 0.943 5.062 4.120 -0.001 0.000 0.286 389 V C 0.031 176.133 176.094 0.015 0.000 1.034 389 V CA -0.543 61.827 62.300 0.117 0.000 0.893 389 V CB 1.090 32.984 31.823 0.118 0.000 0.982 389 V HN 0.822 nan 8.190 nan 0.000 0.452 390 A N 3.119 125.929 122.820 -0.017 0.000 2.459 390 A HA 0.845 5.164 4.320 -0.001 0.000 0.296 390 A C 0.040 177.654 177.584 0.051 0.000 1.039 390 A CA -0.070 51.930 52.037 -0.062 0.000 0.698 390 A CB 1.396 20.219 19.000 -0.296 0.000 1.261 390 A HN 1.517 nan 8.150 nan 0.000 0.405 391 G N 0.815 109.681 108.800 0.110 0.000 2.432 391 G HA2 0.493 4.452 3.960 -0.001 0.000 0.257 391 G HA3 0.493 4.452 3.960 -0.001 0.000 0.257 391 G C 0.009 175.121 174.900 0.355 0.000 1.238 391 G CA -0.403 44.803 45.100 0.177 0.000 0.838 391 G HN 0.871 nan 8.290 nan 0.000 0.547 392 R N 1.471 122.142 120.500 0.285 0.000 2.346 392 R HA 0.342 4.681 4.340 -0.001 0.000 0.311 392 R C -1.354 175.070 176.300 0.205 0.000 0.983 392 R CA -0.789 55.435 56.100 0.207 0.000 0.880 392 R CB 0.893 31.241 30.300 0.081 0.000 1.100 392 R HN 0.660 nan 8.270 nan 0.000 0.453 393 Y N 6.922 127.236 120.300 0.023 0.000 2.478 393 Y HA 0.376 4.926 4.550 -0.001 0.000 0.329 393 Y C -2.184 173.685 175.900 -0.052 0.000 0.967 393 Y CA -2.864 55.244 58.100 0.013 0.000 1.255 393 Y CB 1.481 39.974 38.460 0.056 0.000 1.103 393 Y HN 0.539 nan 8.280 nan 0.000 0.497 394 P HA -0.062 nan 4.420 nan 0.000 0.262 394 P C -1.062 176.125 177.300 -0.189 0.000 1.182 394 P CA 0.612 63.693 63.100 -0.032 0.000 0.761 394 P CB 0.566 32.280 31.700 0.024 0.000 0.795 395 D N 2.376 122.655 120.400 -0.202 0.000 2.492 395 D HA 0.099 4.738 4.640 -0.001 0.000 0.248 395 D C 0.209 176.421 176.300 -0.147 0.000 1.101 395 D CA -0.321 53.537 54.000 -0.237 0.000 0.840 395 D CB 0.963 41.611 40.800 -0.254 0.000 1.209 395 D HN 0.125 nan 8.370 nan 0.000 0.524 396 D N 2.188 122.512 120.400 -0.127 0.000 2.224 396 D HA -0.089 4.550 4.640 -0.001 0.000 0.205 396 D C 1.510 177.766 176.300 -0.074 0.000 0.965 396 D CA 0.921 54.871 54.000 -0.084 0.000 0.852 396 D CB 0.486 41.245 40.800 -0.069 0.000 0.947 396 D HN 0.585 nan 8.370 nan 0.000 0.494 397 Q N -0.307 119.441 119.800 -0.086 0.000 2.172 397 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 397 Q C 1.931 177.890 176.000 -0.068 0.000 0.964 397 Q CA 0.506 56.267 55.803 -0.071 0.000 0.855 397 Q CB 0.187 28.881 28.738 -0.073 0.000 0.918 397 Q HN 0.174 nan 8.270 nan 0.000 0.444 398 L N -0.361 120.811 121.223 -0.085 0.000 2.071 398 L HA 0.185 4.524 4.340 -0.001 0.000 0.201 398 L C 0.057 176.891 176.870 -0.061 0.000 1.076 398 L CA 1.369 56.162 54.840 -0.078 0.000 0.755 398 L CB 0.288 42.285 42.059 -0.103 0.000 0.915 398 L HN 0.146 nan 8.230 nan 0.000 0.445 399 L N 0.385 121.569 121.223 -0.065 0.000 2.562 399 L HA 0.388 4.727 4.340 -0.001 0.000 0.266 399 L C -1.254 175.589 176.870 -0.046 0.000 0.949 399 L CA -0.529 54.283 54.840 -0.047 0.000 0.879 399 L CB 1.520 43.555 42.059 -0.040 0.000 1.278 399 L HN 0.125 nan 8.230 nan 0.000 0.404 400 L N 1.895 123.096 121.223 -0.035 0.000 2.379 400 L HA 0.646 4.985 4.340 -0.001 0.000 0.269 400 L C 0.292 177.149 176.870 -0.021 0.000 1.084 400 L CA -0.589 54.233 54.840 -0.031 0.000 0.802 400 L CB 0.988 43.031 42.059 -0.028 0.000 1.175 400 L HN 0.910 nan 8.230 nan 0.000 0.448 401 N N -0.862 117.827 118.700 -0.018 0.000 2.829 401 N HA -0.198 4.541 4.740 -0.001 0.000 0.250 401 N C -0.656 174.849 175.510 -0.008 0.000 1.090 401 N CA 0.766 53.810 53.050 -0.010 0.000 0.781 401 N CB -1.012 37.471 38.487 -0.007 0.000 1.124 401 N HN 0.818 nan 8.380 nan 0.000 0.559 402 D N 0.782 121.174 120.400 -0.013 0.000 2.339 402 D HA 0.318 4.958 4.640 -0.001 0.000 0.245 402 D C 0.124 176.426 176.300 0.003 0.000 1.115 402 D CA 0.318 54.311 54.000 -0.012 0.000 0.917 402 D CB 0.912 41.695 40.800 -0.028 0.000 1.192 402 D HN -0.042 nan 8.370 nan 0.000 0.428 403 K N 0.836 121.240 120.400 0.007 0.000 2.203 403 K HA 0.377 4.696 4.320 -0.001 0.000 0.251 403 K C -0.202 176.417 176.600 0.031 0.000 0.944 403 K CA -0.550 55.748 56.287 0.019 0.000 0.829 403 K CB 1.182 33.689 32.500 0.012 0.000 1.125 403 K HN 0.159 nan 8.250 nan 0.000 0.430 404 R N 1.402 121.931 120.500 0.049 0.000 4.576 404 R HA 0.073 4.412 4.340 -0.001 0.000 0.185 404 R C -0.050 176.282 176.300 0.053 0.000 1.837 404 R CA -0.130 56.010 56.100 0.067 0.000 1.520 404 R CB -1.071 29.274 30.300 0.076 0.000 1.403 404 R HN 0.689 nan 8.270 nan 0.000 0.831 405 T N -1.944 112.627 114.554 0.028 0.000 2.788 405 T HA 0.374 4.723 4.350 -0.001 0.000 0.287 405 T C 0.625 175.313 174.700 -0.021 0.000 1.007 405 T CA -0.593 61.495 62.100 -0.020 0.000 1.005 405 T CB 1.255 70.089 68.868 -0.056 0.000 1.012 405 T HN 0.147 nan 8.240 nan 0.000 0.530 406 I N 1.638 122.130 120.570 -0.130 0.000 2.339 406 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 406 I C -0.412 175.600 176.117 -0.175 0.000 0.994 406 I CA -0.864 60.349 61.300 -0.145 0.000 1.191 406 I CB 1.234 39.052 38.000 -0.303 0.000 1.343 406 I HN 0.587 nan 8.210 nan 0.000 0.458 407 D N 7.314 127.666 120.400 -0.081 0.000 2.175 407 D HA 0.545 5.184 4.640 -0.001 0.000 0.248 407 D C -0.374 175.794 176.300 -0.220 0.000 1.047 407 D CA -0.078 53.810 54.000 -0.187 0.000 0.883 407 D CB 2.498 43.251 40.800 -0.078 0.000 1.180 407 D HN 0.250 nan 8.370 nan 0.000 0.438 408 I N 2.363 122.737 120.570 -0.327 0.000 2.411 408 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 408 I C -0.846 175.103 176.117 -0.280 0.000 1.012 408 I CA -0.677 60.527 61.300 -0.159 0.000 1.119 408 I CB 0.785 38.784 38.000 -0.002 0.000 1.261 408 I HN 0.160 nan 8.210 nan 0.000 0.448 409 Y N 3.387 123.705 120.300 0.032 0.000 2.457 409 Y HA 0.322 4.871 4.550 -0.002 0.000 0.333 409 Y C 0.413 176.342 175.900 0.048 0.000 1.119 409 Y CA -0.705 57.411 58.100 0.027 0.000 1.143 409 Y CB 1.074 39.533 38.460 -0.002 0.000 1.230 409 Y HN 0.429 nan 8.280 nan 0.000 0.469 410 D N 1.261 121.793 120.400 0.219 0.000 2.316 410 D HA 0.229 4.868 4.640 -0.001 0.000 0.245 410 D C 0.548 176.949 176.300 0.168 0.000 1.171 410 D CA 0.190 54.285 54.000 0.158 0.000 0.856 410 D CB 1.765 42.628 40.800 0.106 0.000 1.090 410 D HN 0.787 nan 8.370 nan 0.000 0.476 411 A N 4.743 127.681 122.820 0.195 0.000 1.902 411 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 411 A C 1.863 179.540 177.584 0.156 0.000 1.181 411 A CA 1.459 53.620 52.037 0.208 0.000 0.623 411 A CB -0.449 18.795 19.000 0.407 0.000 0.818 411 A HN 0.736 nan 8.150 nan 0.000 0.443 412 N N 0.110 118.893 118.700 0.139 0.000 2.106 412 N HA -0.136 4.603 4.740 -0.001 0.000 0.188 412 N C 1.948 177.503 175.510 0.075 0.000 1.029 412 N CA 1.921 55.033 53.050 0.102 0.000 0.848 412 N CB -0.110 38.427 38.487 0.084 0.000 1.007 412 N HN 0.624 nan 8.380 nan 0.000 0.423 413 S N -1.570 114.174 115.700 0.072 0.000 2.475 413 S HA 0.277 4.746 4.470 -0.001 0.000 0.224 413 S C 1.641 176.275 174.600 0.057 0.000 1.042 413 S CA 0.374 58.609 58.200 0.057 0.000 0.935 413 S CB 0.428 63.660 63.200 0.054 0.000 0.801 413 S HN 0.424 nan 8.310 nan 0.000 0.509 414 G N 0.841 109.687 108.800 0.076 0.000 2.141 414 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.242 414 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.242 414 G C 0.271 175.259 174.900 0.147 0.000 0.982 414 G CA -0.233 44.902 45.100 0.058 0.000 0.662 414 G HN 1.072 nan 8.290 nan 0.000 0.527 415 G N -0.394 108.513 108.800 0.178 0.000 2.356 415 G HA2 0.655 4.614 3.960 -0.001 0.000 0.298 415 G HA3 0.655 4.614 3.960 -0.001 0.000 0.298 415 G C 0.125 175.174 174.900 0.248 0.000 1.145 415 G CA -0.485 44.734 45.100 0.199 0.000 0.850 415 G HN 0.917 nan 8.290 nan 0.000 0.487 416 L N 3.138 124.484 121.223 0.205 0.000 2.540 416 L HA 0.198 4.538 4.340 -0.001 0.000 0.276 416 L C 1.374 178.199 176.870 -0.075 0.000 1.212 416 L CA 0.558 55.324 54.840 -0.123 0.000 0.893 416 L CB 1.301 43.286 42.059 -0.122 0.000 1.138 416 L HN 0.465 nan 8.230 nan 0.000 0.491 417 V N 1.281 121.127 119.914 -0.112 0.000 3.455 417 V HA 0.403 4.522 4.120 -0.001 0.000 0.250 417 V C 0.065 176.164 176.094 0.008 0.000 1.230 417 V CA 0.474 62.750 62.300 -0.040 0.000 1.105 417 V CB -0.256 31.551 31.823 -0.027 0.000 0.850 417 V HN 0.969 nan 8.190 nan 0.000 0.461 418 H N -0.051 118.916 119.070 -0.171 0.000 3.094 418 H HA 0.609 5.164 4.556 -0.001 0.000 0.335 418 H C -1.536 173.682 175.328 -0.183 0.000 1.254 418 H CA -0.427 55.525 56.048 -0.161 0.000 1.240 418 H CB 1.624 31.282 29.762 -0.174 0.000 1.936 418 H HN 0.388 nan 8.280 nan 0.000 0.536 419 Q N 3.252 122.584 119.800 -0.780 0.000 2.353 419 Q HA 0.487 4.827 4.340 -0.001 0.000 0.268 419 Q C -0.918 174.575 176.000 -0.844 0.000 1.045 419 Q CA -1.095 54.331 55.803 -0.629 0.000 0.811 419 Q CB 3.102 31.645 28.738 -0.325 0.000 1.305 419 Q HN 0.458 nan 8.270 nan 0.000 0.447 420 L N 2.334 123.212 121.223 -0.576 0.000 2.295 420 L HA 0.621 4.960 4.340 -0.001 0.000 0.285 420 L C -0.385 176.307 176.870 -0.296 0.000 1.035 420 L CA -0.267 54.279 54.840 -0.491 0.000 0.806 420 L CB 1.275 42.876 42.059 -0.764 0.000 1.214 420 L HN 0.449 nan 8.230 nan 0.000 0.426 421 R N 1.827 122.284 120.500 -0.072 0.000 2.561 421 R HA 0.344 4.683 4.340 -0.001 0.000 0.266 421 R C -2.038 174.415 176.300 0.255 0.000 1.091 421 R CA -0.558 55.602 56.100 0.100 0.000 0.927 421 R CB 1.805 32.129 30.300 0.040 0.000 1.240 421 R HN 0.555 nan 8.270 nan 0.000 0.449 422 D N 4.135 124.733 120.400 0.331 0.000 2.787 422 D HA 0.272 4.911 4.640 -0.001 0.000 0.246 422 D C -1.869 174.519 176.300 0.147 0.000 1.150 422 D CA -1.914 52.235 54.000 0.247 0.000 0.864 422 D CB 2.519 43.465 40.800 0.243 0.000 1.481 422 D HN 0.271 nan 8.370 nan 0.000 0.509 423 P HA -0.029 nan 4.420 nan 0.000 0.228 423 P C 0.468 177.797 177.300 0.048 0.000 1.151 423 P CA 0.723 63.862 63.100 0.065 0.000 0.770 423 P CB 0.351 32.081 31.700 0.050 0.000 0.786 424 N N -0.214 118.510 118.700 0.039 0.000 2.494 424 N HA 0.082 4.821 4.740 -0.001 0.000 0.182 424 N C 0.431 175.954 175.510 0.022 0.000 1.076 424 N CA 0.058 53.116 53.050 0.013 0.000 0.908 424 N CB 0.009 38.484 38.487 -0.019 0.000 0.967 424 N HN 0.091 nan 8.380 nan 0.000 0.449 425 A N 0.036 122.893 122.820 0.062 0.000 2.293 425 A HA 0.709 5.028 4.320 -0.001 0.000 0.312 425 A C 0.336 177.983 177.584 0.105 0.000 1.309 425 A CA -0.617 51.477 52.037 0.094 0.000 0.839 425 A CB 0.904 20.000 19.000 0.160 0.000 1.155 425 A HN 0.189 nan 8.150 nan 0.000 0.501 426 A N 2.252 125.117 122.820 0.075 0.000 2.324 426 A HA 0.559 4.878 4.320 -0.001 0.000 0.220 426 A C 1.190 178.811 177.584 0.061 0.000 1.209 426 A CA 0.730 52.806 52.037 0.064 0.000 0.918 426 A CB -0.088 18.938 19.000 0.043 0.000 0.959 426 A HN 1.185 nan 8.150 nan 0.000 0.507 427 G N -0.175 108.665 108.800 0.067 0.000 2.537 427 G HA2 0.482 4.441 3.960 -0.001 0.000 0.273 427 G HA3 0.482 4.441 3.960 -0.001 0.000 0.273 427 G C -0.054 174.882 174.900 0.061 0.000 1.189 427 G CA -0.640 44.495 45.100 0.058 0.000 0.881 427 G HN 0.266 nan 8.290 nan 0.000 0.535 428 I N -0.009 120.575 120.570 0.022 0.000 2.648 428 I HA 0.038 4.207 4.170 -0.001 0.000 0.284 428 I C 0.085 176.235 176.117 0.054 0.000 1.153 428 I CA 0.468 61.771 61.300 0.005 0.000 1.426 428 I CB 0.748 38.663 38.000 -0.142 0.000 1.381 428 I HN 0.159 nan 8.210 nan 0.000 0.571 429 I N 5.926 126.547 120.570 0.084 0.000 2.347 429 I HA 0.123 4.292 4.170 -0.001 0.000 0.283 429 I C 1.051 177.229 176.117 0.102 0.000 1.058 429 I CA 0.164 61.530 61.300 0.110 0.000 1.202 429 I CB 1.111 39.192 38.000 0.135 0.000 1.386 429 I HN 0.645 nan 8.210 nan 0.000 0.475 430 S N 5.501 121.256 115.700 0.092 0.000 2.357 430 S HA 0.153 4.622 4.470 -0.001 0.000 0.221 430 S C 0.699 175.349 174.600 0.083 0.000 1.031 430 S CA 0.817 59.068 58.200 0.085 0.000 0.982 430 S CB 0.066 63.308 63.200 0.070 0.000 0.853 430 S HN 0.395 nan 8.310 nan 0.000 0.458 431 L N 1.935 123.212 121.223 0.090 0.000 2.346 431 L HA 0.566 4.905 4.340 -0.001 0.000 0.276 431 L C -0.700 176.228 176.870 0.097 0.000 1.006 431 L CA -0.636 54.258 54.840 0.090 0.000 0.817 431 L CB 1.265 43.379 42.059 0.091 0.000 1.272 431 L HN 0.064 nan 8.230 nan 0.000 0.421 432 N N 2.469 121.218 118.700 0.082 0.000 2.397 432 N HA 0.431 5.170 4.740 -0.001 0.000 0.291 432 N C -1.437 174.125 175.510 0.086 0.000 1.065 432 N CA -0.683 52.406 53.050 0.066 0.000 0.884 432 N CB 3.123 41.609 38.487 -0.003 0.000 1.551 432 N HN 0.513 nan 8.380 nan 0.000 0.487 433 K N 1.718 122.210 120.400 0.155 0.000 2.581 433 K HA 0.375 4.695 4.320 -0.001 0.000 0.249 433 K C -1.189 175.636 176.600 0.375 0.000 0.966 433 K CA -0.449 56.010 56.287 0.286 0.000 0.811 433 K CB 1.614 34.359 32.500 0.407 0.000 1.223 433 K HN 0.245 nan 8.250 nan 0.000 0.438 434 F N 1.995 122.072 119.950 0.211 0.000 2.484 434 F HA 0.056 4.582 4.527 -0.001 0.000 0.360 434 F C 1.283 176.803 175.800 -0.467 0.000 1.101 434 F CA 0.262 58.258 58.000 -0.007 0.000 1.251 434 F CB 0.848 39.781 39.000 -0.112 0.000 1.132 434 F HN 0.428 nan 8.300 nan 0.000 0.570 435 S N 3.489 118.667 115.700 -0.870 0.000 2.573 435 S HA 0.115 4.584 4.470 -0.001 0.000 0.277 435 S C -1.870 172.373 174.600 -0.594 0.000 1.346 435 S CA -1.066 56.232 58.200 -1.502 0.000 1.034 435 S CB 0.827 63.052 63.200 -1.626 0.000 0.879 435 S HN 0.403 nan 8.310 nan 0.000 0.528 436 P HA -0.102 nan 4.420 nan 0.000 0.217 436 P C 1.407 178.559 177.300 -0.246 0.000 1.151 436 P CA 1.471 64.427 63.100 -0.238 0.000 0.849 436 P CB -0.356 31.263 31.700 -0.135 0.000 0.787 437 T N -2.315 112.096 114.554 -0.238 0.000 2.833 437 T HA 0.018 4.367 4.350 -0.001 0.000 0.269 437 T C 1.650 176.249 174.700 -0.168 0.000 1.054 437 T CA 1.712 63.710 62.100 -0.170 0.000 1.135 437 T CB -0.911 67.883 68.868 -0.122 0.000 0.869 437 T HN 0.330 nan 8.240 nan 0.000 0.466 438 G N 1.921 110.600 108.800 -0.202 0.000 2.176 438 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.232 438 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.232 438 G C 0.379 175.469 174.900 0.317 0.000 0.986 438 G CA 0.433 45.410 45.100 -0.204 0.000 0.643 438 G HN 0.655 nan 8.290 nan 0.000 0.522 439 D N -0.040 120.543 120.400 0.305 0.000 2.424 439 D HA 0.437 5.076 4.640 -0.001 0.000 0.220 439 D C 0.432 176.999 176.300 0.445 0.000 1.150 439 D CA 0.006 54.310 54.000 0.506 0.000 0.831 439 D CB 0.490 41.472 40.800 0.304 0.000 0.981 439 D HN 0.545 nan 8.370 nan 0.000 0.500 440 V N 0.239 120.406 119.914 0.421 0.000 2.888 440 V HA 0.429 4.548 4.120 -0.001 0.000 0.309 440 V C -1.215 175.136 176.094 0.428 0.000 1.114 440 V CA -1.095 61.428 62.300 0.373 0.000 0.940 440 V CB 2.369 34.342 31.823 0.250 0.000 1.021 440 V HN 0.086 nan 8.190 nan 0.000 0.426 441 L N 3.382 124.880 121.223 0.458 0.000 2.333 441 L HA 0.932 5.271 4.340 -0.001 0.000 0.280 441 L C 0.136 177.317 176.870 0.518 0.000 1.004 441 L CA -0.182 54.810 54.840 0.253 0.000 0.820 441 L CB 1.332 43.359 42.059 -0.053 0.000 1.247 441 L HN 0.884 nan 8.230 nan 0.000 0.416 442 A N 3.634 126.790 122.820 0.561 0.000 2.292 442 A HA 0.829 5.148 4.320 -0.001 0.000 0.319 442 A C -0.453 177.290 177.584 0.266 0.000 1.206 442 A CA -0.383 51.860 52.037 0.342 0.000 0.835 442 A CB 0.644 19.653 19.000 0.015 0.000 1.164 442 A HN 0.709 nan 8.150 nan 0.000 0.505 443 S N 0.515 116.380 115.700 0.274 0.000 2.566 443 S HA 0.770 5.239 4.470 -0.001 0.000 0.298 443 S C 0.118 174.826 174.600 0.179 0.000 1.083 443 S CA -0.313 58.038 58.200 0.251 0.000 0.978 443 S CB 1.978 65.425 63.200 0.413 0.000 1.073 443 S HN 1.184 nan 8.310 nan 0.000 0.491 444 G N 1.417 110.307 108.800 0.151 0.000 2.437 444 G HA2 0.577 4.536 3.960 -0.001 0.000 0.315 444 G HA3 0.577 4.536 3.960 -0.001 0.000 0.315 444 G C -0.859 174.120 174.900 0.131 0.000 1.210 444 G CA -0.450 44.728 45.100 0.130 0.000 0.943 444 G HN 0.599 nan 8.290 nan 0.000 0.471 445 M N 4.779 124.461 119.600 0.137 0.000 1.999 445 M HA 0.455 4.934 4.480 -0.001 0.000 0.299 445 M C 0.978 177.369 176.300 0.151 0.000 0.900 445 M CA 0.471 55.853 55.300 0.136 0.000 0.904 445 M CB 0.471 33.157 32.600 0.144 0.000 1.477 445 M HN 1.008 nan 8.290 nan 0.000 0.403 446 G N 3.529 112.421 108.800 0.152 0.000 2.646 446 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.324 446 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.324 446 G C -0.029 175.028 174.900 0.261 0.000 1.195 446 G CA 0.908 46.148 45.100 0.233 0.000 0.976 446 G HN 0.641 nan 8.290 nan 0.000 0.546 447 F N 3.488 123.478 119.950 0.066 0.000 2.789 447 F HA 0.288 4.814 4.527 -0.001 0.000 0.300 447 F C 1.562 177.417 175.800 0.093 0.000 1.132 447 F CA 0.361 58.420 58.000 0.099 0.000 1.404 447 F CB 0.058 39.102 39.000 0.072 0.000 1.114 447 F HN 0.133 nan 8.300 nan 0.000 0.584 448 N N 0.755 119.587 118.700 0.220 0.000 2.443 448 N HA 0.399 5.138 4.740 -0.001 0.000 0.295 448 N C -0.689 174.869 175.510 0.080 0.000 1.076 448 N CA -0.386 52.726 53.050 0.103 0.000 0.919 448 N CB 2.372 40.901 38.487 0.070 0.000 1.176 448 N HN -0.070 nan 8.380 nan 0.000 0.487 449 I N 2.306 122.883 120.570 0.011 0.000 2.331 449 I HA 0.316 4.486 4.170 -0.001 0.000 0.292 449 I C -0.102 176.052 176.117 0.062 0.000 0.998 449 I CA -0.514 60.818 61.300 0.053 0.000 1.267 449 I CB 0.862 38.886 38.000 0.039 0.000 1.386 449 I HN 0.187 nan 8.210 nan 0.000 0.476 450 L N 6.458 127.726 121.223 0.076 0.000 2.334 450 L HA 0.623 4.962 4.340 -0.001 0.000 0.276 450 L C -0.683 176.145 176.870 -0.070 0.000 1.014 450 L CA -0.915 53.898 54.840 -0.046 0.000 0.815 450 L CB 1.944 43.980 42.059 -0.039 0.000 1.268 450 L HN 0.373 nan 8.230 nan 0.000 0.428 451 I N 1.214 121.623 120.570 -0.268 0.000 2.436 451 I HA 0.291 4.460 4.170 -0.001 0.000 0.289 451 I C -1.169 174.783 176.117 -0.275 0.000 1.010 451 I CA -0.563 60.597 61.300 -0.235 0.000 1.098 451 I CB 1.635 39.324 38.000 -0.517 0.000 1.266 451 I HN 0.588 nan 8.210 nan 0.000 0.434 452 W N 5.660 127.003 121.300 0.072 0.000 2.361 452 W HA 0.480 5.139 4.660 -0.001 0.000 0.314 452 W C 0.290 176.812 176.519 0.006 0.000 1.041 452 W CA -0.268 57.148 57.345 0.118 0.000 1.241 452 W CB 1.109 30.706 29.460 0.229 0.000 1.279 452 W HN 0.408 nan 8.180 nan 0.000 0.436 453 N N 1.446 120.150 118.700 0.007 0.000 2.402 453 N HA 0.462 5.201 4.740 -0.001 0.000 0.294 453 N C -0.742 174.368 175.510 -0.667 0.000 1.203 453 N CA -1.122 51.716 53.050 -0.354 0.000 0.838 453 N CB 1.697 39.997 38.487 -0.312 0.000 1.306 453 N HN 0.311 nan 8.380 nan 0.000 0.510 454 R N 1.654 121.676 120.500 -0.797 0.000 2.357 454 R HA 0.234 4.573 4.340 -0.001 0.000 0.296 454 R C -0.804 175.391 176.300 -0.175 0.000 1.052 454 R CA 0.308 56.185 56.100 -0.371 0.000 0.988 454 R CB 0.573 30.765 30.300 -0.181 0.000 1.025 454 R HN 0.661 nan 8.270 nan 0.000 0.469 455 E N 0.000 120.154 120.200 -0.076 0.000 2.725 455 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 455 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 455 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 455 E HN 0.000 nan 8.360 nan 0.000 0.440