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 3lge_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPXXXXXX DATA SEQUENCE XXXXXLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.107 177.300 -0.322 0.000 1.155 1 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 1 P CB 0.000 31.637 31.700 -0.104 0.000 0.726 2 H N 0.411 119.477 119.070 -0.007 0.000 2.589 2 H HA 0.451 5.008 4.556 0.001 0.000 0.335 2 H C -0.621 174.583 175.328 -0.207 0.000 1.019 2 H CA -0.527 55.466 56.048 -0.092 0.000 1.213 2 H CB 2.495 32.234 29.762 -0.039 0.000 1.472 2 H HN -0.056 nan 8.280 nan 0.000 0.508 3 S N 2.524 118.085 115.700 -0.232 0.000 2.474 3 S HA 0.119 4.589 4.470 0.001 0.000 0.276 3 S C -0.419 173.863 174.600 -0.529 0.000 1.227 3 S CA -0.353 57.682 58.200 -0.275 0.000 1.050 3 S CB -0.269 62.825 63.200 -0.177 0.000 0.939 3 S HN 0.574 nan 8.310 nan 0.000 0.490 4 H N 4.269 123.276 119.070 -0.103 0.000 2.541 4 H HA 0.332 4.888 4.556 0.001 0.000 0.246 4 H C -2.124 173.140 175.328 -0.107 0.000 1.341 4 H CA -1.421 54.577 56.048 -0.082 0.000 1.469 4 H CB 0.322 30.039 29.762 -0.075 0.000 1.472 4 H HN 0.508 nan 8.280 nan 0.000 0.503 5 P HA -0.008 nan 4.420 nan 0.000 0.261 5 P C 0.796 178.079 177.300 -0.029 0.000 1.183 5 P CA 0.018 63.086 63.100 -0.053 0.000 0.761 5 P CB 1.239 32.906 31.700 -0.055 0.000 0.785 6 A N 4.469 127.274 122.820 -0.025 0.000 1.972 6 A HA -0.034 4.287 4.320 0.001 0.000 0.219 6 A C 1.056 178.631 177.584 -0.015 0.000 1.169 6 A CA 1.122 53.162 52.037 0.006 0.000 0.635 6 A CB -0.422 18.612 19.000 0.056 0.000 0.810 6 A HN 0.591 nan 8.150 nan 0.000 0.446 7 L N -0.651 120.542 121.223 -0.050 0.000 2.422 7 L HA 0.380 4.721 4.340 0.001 0.000 0.264 7 L C 0.222 177.030 176.870 -0.103 0.000 0.984 7 L CA -0.764 54.023 54.840 -0.087 0.000 0.819 7 L CB 2.308 44.275 42.059 -0.154 0.000 1.330 7 L HN 0.221 nan 8.230 nan 0.000 0.410 8 T N -2.024 112.477 114.554 -0.088 0.000 2.828 8 T HA 0.250 4.600 4.350 0.001 0.000 0.290 8 T C -1.960 172.672 174.700 -0.113 0.000 1.019 8 T CA -1.466 60.586 62.100 -0.081 0.000 1.031 8 T CB 1.075 69.911 68.868 -0.054 0.000 1.001 8 T HN 0.344 nan 8.240 nan 0.000 0.531 9 P HA -0.093 nan 4.420 nan 0.000 0.216 9 P C 1.167 178.419 177.300 -0.081 0.000 1.150 9 P CA 1.103 64.148 63.100 -0.092 0.000 0.843 9 P CB 0.044 31.710 31.700 -0.056 0.000 0.787 10 E N -0.604 119.561 120.200 -0.059 0.000 2.072 10 E HA -0.155 4.195 4.350 0.001 0.000 0.190 10 E C 2.164 178.738 176.600 -0.044 0.000 0.982 10 E CA 1.083 57.459 56.400 -0.040 0.000 0.803 10 E CB -0.791 28.893 29.700 -0.026 0.000 0.755 10 E HN 0.381 nan 8.360 nan 0.000 0.453 11 Q N 0.447 120.209 119.800 -0.063 0.000 2.124 11 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 11 Q C 1.990 177.935 176.000 -0.093 0.000 0.977 11 Q CA 1.197 56.963 55.803 -0.061 0.000 0.850 11 Q CB -0.080 28.619 28.738 -0.065 0.000 0.901 11 Q HN 0.158 nan 8.270 nan 0.000 0.429 12 K N 0.835 121.108 120.400 -0.212 0.000 2.026 12 K HA -0.153 4.167 4.320 0.001 0.000 0.208 12 K C 2.093 178.677 176.600 -0.027 0.000 1.048 12 K CA 1.026 57.080 56.287 -0.390 0.000 0.929 12 K CB -0.070 31.993 32.500 -0.728 0.000 0.713 12 K HN 0.023 nan 8.250 nan 0.000 0.439 13 K N 1.436 121.829 120.400 -0.012 0.000 2.044 13 K HA -0.258 4.062 4.320 0.001 0.000 0.210 13 K C 2.119 178.762 176.600 0.070 0.000 1.049 13 K CA 1.776 58.091 56.287 0.047 0.000 0.927 13 K CB -0.019 32.488 32.500 0.013 0.000 0.713 13 K HN 0.171 nan 8.250 nan 0.000 0.443 14 E N 0.499 120.728 120.200 0.047 0.000 2.051 14 E HA -0.202 4.148 4.350 0.001 0.000 0.192 14 E C 2.200 178.854 176.600 0.090 0.000 0.991 14 E CA 1.201 57.634 56.400 0.056 0.000 0.799 14 E CB -0.050 29.672 29.700 0.036 0.000 0.748 14 E HN 0.319 nan 8.360 nan 0.000 0.449 15 L N 0.251 121.545 121.223 0.119 0.000 2.027 15 L HA -0.159 4.182 4.340 0.001 0.000 0.206 15 L C 2.832 179.813 176.870 0.185 0.000 1.074 15 L CA 1.230 56.166 54.840 0.159 0.000 0.745 15 L CB -0.494 41.696 42.059 0.218 0.000 0.898 15 L HN 0.154 nan 8.230 nan 0.000 0.433 16 S N -0.252 115.612 115.700 0.274 0.000 2.356 16 S HA -0.210 4.260 4.470 0.001 0.000 0.223 16 S C 1.652 176.426 174.600 0.290 0.000 1.032 16 S CA 1.707 60.075 58.200 0.281 0.000 1.005 16 S CB -0.246 63.153 63.200 0.332 0.000 0.867 16 S HN 0.388 nan 8.310 nan 0.000 0.449 17 D N 1.286 121.791 120.400 0.176 0.000 2.104 17 D HA -0.073 4.567 4.640 0.001 0.000 0.194 17 D C 1.880 178.244 176.300 0.107 0.000 0.994 17 D CA 1.309 55.381 54.000 0.120 0.000 0.830 17 D CB -0.509 40.330 40.800 0.064 0.000 0.959 17 D HN 0.472 nan 8.370 nan 0.000 0.452 18 I N 1.170 121.791 120.570 0.085 0.000 2.127 18 I HA -0.296 3.874 4.170 0.001 0.000 0.241 18 I C 2.493 178.609 176.117 -0.003 0.000 1.075 18 I CA 1.340 62.671 61.300 0.052 0.000 1.334 18 I CB -0.291 37.753 38.000 0.072 0.000 1.040 18 I HN -0.062 nan 8.210 nan 0.000 0.405 19 A N -0.036 122.774 122.820 -0.017 0.000 1.908 19 A HA -0.274 4.046 4.320 0.001 0.000 0.218 19 A C 2.080 179.548 177.584 -0.194 0.000 1.181 19 A CA 1.966 53.920 52.037 -0.138 0.000 0.627 19 A CB -1.111 17.792 19.000 -0.161 0.000 0.818 19 A HN 0.477 nan 8.150 nan 0.000 0.445 20 H N -0.893 118.140 119.070 -0.062 0.000 2.423 20 H HA 0.018 4.575 4.556 0.001 0.000 0.297 20 H C 2.369 177.656 175.328 -0.067 0.000 1.075 20 H CA 1.524 57.537 56.048 -0.057 0.000 1.342 20 H CB 0.015 29.758 29.762 -0.032 0.000 1.395 20 H HN 0.405 nan 8.280 nan 0.000 0.530 21 R N 0.086 120.612 120.500 0.044 0.000 2.081 21 R HA -0.095 4.246 4.340 0.001 0.000 0.235 21 R C 2.140 178.396 176.300 -0.073 0.000 1.131 21 R CA 1.480 57.577 56.100 -0.005 0.000 0.960 21 R CB -0.273 30.029 30.300 0.004 0.000 0.856 21 R HN 0.333 nan 8.270 nan 0.000 0.436 22 I N 0.617 121.099 120.570 -0.147 0.000 2.226 22 I HA -0.197 3.974 4.170 0.001 0.000 0.245 22 I C 1.823 177.789 176.117 -0.252 0.000 1.100 22 I CA 1.194 62.339 61.300 -0.258 0.000 1.374 22 I CB -0.011 37.711 38.000 -0.462 0.000 1.057 22 I HN 0.060 nan 8.210 nan 0.000 0.413 23 V N -1.832 117.954 119.914 -0.213 0.000 3.121 23 V HA 0.551 4.671 4.120 0.001 0.000 0.344 23 V C 0.855 176.881 176.094 -0.114 0.000 1.390 23 V CA -0.694 61.485 62.300 -0.201 0.000 1.177 23 V CB -0.897 30.795 31.823 -0.218 0.000 1.163 23 V HN 0.149 nan 8.190 nan 0.000 0.484 24 A N 1.778 124.554 122.820 -0.074 0.000 2.555 24 A HA 0.424 4.744 4.320 0.001 0.000 0.233 24 A C -1.917 175.651 177.584 -0.026 0.000 1.060 24 A CA -0.449 51.575 52.037 -0.023 0.000 0.759 24 A CB -0.738 18.253 19.000 -0.014 0.000 0.995 24 A HN 0.506 nan 8.150 nan 0.000 0.506 25 P HA 0.178 nan 4.420 nan 0.000 0.260 25 P C 1.026 178.329 177.300 0.005 0.000 1.172 25 P CA 2.032 65.135 63.100 0.005 0.000 0.760 25 P CB 0.311 32.019 31.700 0.013 0.000 0.773 26 G N 1.968 110.778 108.800 0.016 0.000 2.176 26 G HA2 -0.237 3.723 3.960 0.001 0.000 0.253 26 G HA3 -0.237 3.723 3.960 0.001 0.000 0.253 26 G C -0.017 174.905 174.900 0.037 0.000 0.979 26 G CA -0.150 44.971 45.100 0.036 0.000 0.641 26 G HN 0.548 nan 8.290 nan 0.000 0.530 27 K N 0.208 120.585 120.400 -0.037 0.000 2.203 27 K HA 0.674 4.995 4.320 0.001 0.000 0.251 27 K C 0.436 176.800 176.600 -0.394 0.000 0.944 27 K CA -0.185 56.027 56.287 -0.125 0.000 0.829 27 K CB 2.174 34.603 32.500 -0.119 0.000 1.125 27 K HN 0.363 nan 8.250 nan 0.000 0.430 28 G N 1.339 109.678 108.800 -0.768 0.000 2.975 28 G HA2 0.615 4.575 3.960 0.001 0.000 0.291 28 G HA3 0.615 4.575 3.960 0.001 0.000 0.291 28 G C -1.202 173.172 174.900 -0.877 0.000 1.334 28 G CA -0.814 43.374 45.100 -1.520 0.000 0.843 28 G HN 0.443 nan 8.290 nan 0.000 0.548 29 I N 0.545 120.680 120.570 -0.725 0.000 2.404 29 I HA 0.312 4.482 4.170 0.001 0.000 0.293 29 I C -0.744 175.440 176.117 0.112 0.000 0.992 29 I CA -0.725 60.470 61.300 -0.176 0.000 1.149 29 I CB 2.016 39.947 38.000 -0.115 0.000 1.315 29 I HN 0.260 nan 8.210 nan 0.000 0.446 30 L N 7.116 128.449 121.223 0.184 0.000 2.325 30 L HA 0.475 4.815 4.340 0.001 0.000 0.284 30 L C 0.313 177.266 176.870 0.140 0.000 1.089 30 L CA 0.050 55.015 54.840 0.208 0.000 0.836 30 L CB 0.624 42.780 42.059 0.162 0.000 1.184 30 L HN 0.682 nan 8.230 nan 0.000 0.444 31 A N 5.135 128.050 122.820 0.157 0.000 2.527 31 A HA 0.652 4.973 4.320 0.001 0.000 0.313 31 A C 0.629 178.251 177.584 0.063 0.000 1.410 31 A CA 0.155 52.264 52.037 0.119 0.000 1.060 31 A CB -0.143 18.946 19.000 0.149 0.000 1.137 31 A HN 1.065 nan 8.150 nan 0.000 0.542 32 A N 2.974 125.801 122.820 0.012 0.000 2.793 32 A HA 0.391 4.711 4.320 0.001 0.000 0.301 32 A C 0.447 178.035 177.584 0.006 0.000 1.172 32 A CA 0.145 52.163 52.037 -0.032 0.000 0.973 32 A CB -0.067 18.847 19.000 -0.142 0.000 1.164 32 A HN 0.722 nan 8.150 nan 0.000 0.542 33 D N -0.561 119.863 120.400 0.041 0.000 2.463 33 D HA 0.104 4.745 4.640 0.001 0.000 0.224 33 D C -0.429 175.905 176.300 0.056 0.000 1.174 33 D CA -0.175 53.880 54.000 0.091 0.000 0.829 33 D CB -0.080 40.769 40.800 0.082 0.000 0.993 33 D HN 0.302 nan 8.370 nan 0.000 0.497 34 E N 1.215 121.402 120.200 -0.021 0.000 2.452 34 E HA 0.112 4.463 4.350 0.001 0.000 0.261 34 E C 0.688 177.040 176.600 -0.415 0.000 0.987 34 E CA -0.046 56.276 56.400 -0.130 0.000 0.926 34 E CB 0.625 30.285 29.700 -0.067 0.000 0.934 34 E HN 0.294 nan 8.360 nan 0.000 0.452 35 S N 1.881 117.216 115.700 -0.608 0.000 2.587 35 S HA -0.019 4.452 4.470 0.001 0.000 0.260 35 S C 1.092 175.303 174.600 -0.647 0.000 1.353 35 S CA -0.097 57.428 58.200 -1.125 0.000 0.995 35 S CB 0.861 63.715 63.200 -0.577 0.000 0.912 35 S HN 0.525 nan 8.310 nan 0.000 0.568 36 T N 1.992 116.222 114.554 -0.540 0.000 2.665 36 T HA -0.071 4.280 4.350 0.001 0.000 0.268 36 T C 2.011 176.649 174.700 -0.103 0.000 1.035 36 T CA 1.916 63.922 62.100 -0.157 0.000 1.151 36 T CB -1.247 67.628 68.868 0.011 0.000 0.862 36 T HN 0.880 nan 8.240 nan 0.000 0.438 37 G N 0.260 108.994 108.800 -0.110 0.000 2.408 37 G HA2 -0.179 3.781 3.960 0.001 0.000 0.217 37 G HA3 -0.179 3.781 3.960 0.001 0.000 0.217 37 G C 1.848 176.703 174.900 -0.074 0.000 1.150 37 G CA 1.166 46.224 45.100 -0.069 0.000 0.776 37 G HN 0.527 nan 8.290 nan 0.000 0.542 38 S N 0.230 115.866 115.700 -0.108 0.000 2.348 38 S HA -0.131 4.340 4.470 0.001 0.000 0.221 38 S C 2.346 176.907 174.600 -0.066 0.000 1.033 38 S CA 1.366 59.513 58.200 -0.088 0.000 1.010 38 S CB -0.290 62.844 63.200 -0.109 0.000 0.891 38 S HN 0.180 nan 8.310 nan 0.000 0.442 39 I N 1.821 122.348 120.570 -0.071 0.000 2.394 39 I HA 0.007 4.177 4.170 0.001 0.000 0.251 39 I C 2.384 178.491 176.117 -0.017 0.000 1.136 39 I CA 1.098 62.383 61.300 -0.025 0.000 1.425 39 I CB -0.716 37.295 38.000 0.018 0.000 1.079 39 I HN 0.372 nan 8.210 nan 0.000 0.425 40 A N -0.051 122.756 122.820 -0.020 0.000 1.908 40 A HA -0.303 4.018 4.320 0.001 0.000 0.218 40 A C 2.335 179.900 177.584 -0.030 0.000 1.181 40 A CA 2.157 54.186 52.037 -0.014 0.000 0.627 40 A CB -0.622 18.370 19.000 -0.014 0.000 0.818 40 A HN 0.377 nan 8.150 nan 0.000 0.445 41 K N -0.553 119.824 120.400 -0.038 0.000 2.097 41 K HA -0.087 4.234 4.320 0.001 0.000 0.205 41 K C 2.072 178.641 176.600 -0.051 0.000 1.050 41 K CA 1.302 57.564 56.287 -0.042 0.000 0.938 41 K CB -0.181 32.295 32.500 -0.040 0.000 0.718 41 K HN 0.278 nan 8.250 nan 0.000 0.442 42 R N 0.358 120.824 120.500 -0.056 0.000 2.083 42 R HA -0.029 4.312 4.340 0.001 0.000 0.237 42 R C 2.145 178.385 176.300 -0.101 0.000 1.137 42 R CA 1.585 57.638 56.100 -0.078 0.000 0.951 42 R CB -0.702 29.543 30.300 -0.093 0.000 0.851 42 R HN 0.209 nan 8.270 nan 0.000 0.434 43 L N 0.122 121.295 121.223 -0.085 0.000 2.046 43 L HA -0.199 4.141 4.340 0.001 0.000 0.208 43 L C 2.637 179.446 176.870 -0.102 0.000 1.077 43 L CA 1.272 56.057 54.840 -0.091 0.000 0.747 43 L CB -0.629 41.411 42.059 -0.032 0.000 0.896 43 L HN 0.294 nan 8.230 nan 0.000 0.432 44 Q N 0.612 120.368 119.800 -0.073 0.000 2.061 44 Q HA -0.236 4.104 4.340 0.001 0.000 0.204 44 Q C 2.403 178.357 176.000 -0.077 0.000 0.984 44 Q CA 2.435 58.197 55.803 -0.068 0.000 0.846 44 Q CB -0.189 28.519 28.738 -0.051 0.000 0.902 44 Q HN 0.605 nan 8.270 nan 0.000 0.421 45 S N 0.219 115.874 115.700 -0.074 0.000 2.419 45 S HA -0.145 4.325 4.470 0.001 0.000 0.235 45 S C 1.722 176.272 174.600 -0.083 0.000 1.019 45 S CA 1.232 59.390 58.200 -0.069 0.000 0.982 45 S CB -0.642 62.522 63.200 -0.060 0.000 0.789 45 S HN 0.530 nan 8.310 nan 0.000 0.490 46 I N -2.869 117.633 120.570 -0.114 0.000 3.877 46 I HA 0.645 4.815 4.170 0.001 0.000 0.332 46 I C 1.036 177.046 176.117 -0.179 0.000 1.525 46 I CA -0.167 61.045 61.300 -0.147 0.000 1.146 46 I CB -0.220 37.674 38.000 -0.176 0.000 1.137 46 I HN 0.206 nan 8.210 nan 0.000 0.424 47 G N 1.512 110.229 108.800 -0.139 0.000 2.283 47 G HA2 -0.248 3.712 3.960 0.001 0.000 0.280 47 G HA3 -0.248 3.712 3.960 0.001 0.000 0.280 47 G C 0.086 174.891 174.900 -0.160 0.000 1.029 47 G CA 0.683 45.705 45.100 -0.129 0.000 0.840 47 G HN 0.513 nan 8.290 nan 0.000 0.505 48 T N 0.337 114.781 114.554 -0.183 0.000 2.824 48 T HA 0.481 4.831 4.350 0.001 0.000 0.280 48 T C 0.260 174.896 174.700 -0.107 0.000 0.995 48 T CA -0.623 61.358 62.100 -0.199 0.000 1.009 48 T CB 1.796 70.456 68.868 -0.347 0.000 0.955 48 T HN 0.368 nan 8.240 nan 0.000 0.452 49 E N 2.127 122.282 120.200 -0.075 0.000 2.414 49 E HA 0.003 4.353 4.350 0.001 0.000 0.263 49 E C 0.168 176.768 176.600 0.000 0.000 1.000 49 E CA -0.265 56.116 56.400 -0.032 0.000 0.914 49 E CB 0.397 30.084 29.700 -0.021 0.000 0.948 49 E HN 0.387 nan 8.360 nan 0.000 0.444 50 N N 2.755 121.460 118.700 0.008 0.000 2.549 50 N HA -0.018 4.723 4.740 0.001 0.000 0.267 50 N C -1.253 174.285 175.510 0.047 0.000 1.182 50 N CA -0.043 53.026 53.050 0.031 0.000 1.019 50 N CB 0.115 38.613 38.487 0.018 0.000 1.380 50 N HN 0.400 nan 8.380 nan 0.000 0.505 51 T N -0.869 113.728 114.554 0.071 0.000 2.932 51 T HA 0.276 4.626 4.350 0.001 0.000 0.289 51 T C 0.898 175.664 174.700 0.110 0.000 1.039 51 T CA -0.801 61.346 62.100 0.078 0.000 1.024 51 T CB 1.692 70.602 68.868 0.069 0.000 1.090 51 T HN 0.253 nan 8.240 nan 0.000 0.496 52 E N 0.349 120.612 120.200 0.105 0.000 2.085 52 E HA -0.223 4.127 4.350 0.001 0.000 0.194 52 E C 1.645 178.336 176.600 0.152 0.000 0.994 52 E CA 1.634 58.109 56.400 0.125 0.000 0.801 52 E CB -0.006 29.756 29.700 0.104 0.000 0.743 52 E HN 0.812 nan 8.360 nan 0.000 0.453 53 E N 1.018 121.303 120.200 0.141 0.000 2.051 53 E HA -0.150 4.201 4.350 0.001 0.000 0.192 53 E C 1.737 178.486 176.600 0.250 0.000 0.991 53 E CA 1.442 57.944 56.400 0.170 0.000 0.799 53 E CB -0.335 29.440 29.700 0.125 0.000 0.748 53 E HN 0.191 nan 8.360 nan 0.000 0.449 54 N N 0.384 119.231 118.700 0.245 0.000 2.166 54 N HA -0.110 4.630 4.740 0.001 0.000 0.186 54 N C 1.802 177.567 175.510 0.424 0.000 1.019 54 N CA 1.080 54.353 53.050 0.372 0.000 0.856 54 N CB -0.236 38.424 38.487 0.289 0.000 0.993 54 N HN 0.213 nan 8.380 nan 0.000 0.426 55 R N 0.679 121.359 120.500 0.300 0.000 2.073 55 R HA -0.005 4.336 4.340 0.001 0.000 0.234 55 R C 2.289 178.753 176.300 0.272 0.000 1.134 55 R CA 0.791 57.058 56.100 0.278 0.000 0.952 55 R CB -0.237 30.190 30.300 0.211 0.000 0.850 55 R HN 0.227 nan 8.270 nan 0.000 0.433 56 R N 0.279 120.943 120.500 0.272 0.000 2.073 56 R HA -0.165 4.176 4.340 0.001 0.000 0.234 56 R C 2.145 178.613 176.300 0.281 0.000 1.134 56 R CA 1.578 57.861 56.100 0.306 0.000 0.952 56 R CB -0.332 30.108 30.300 0.233 0.000 0.850 56 R HN 0.154 nan 8.270 nan 0.000 0.433 57 F N 0.332 120.360 119.950 0.131 0.000 2.134 57 F HA -0.267 4.260 4.527 0.001 0.000 0.299 57 F C 2.127 177.804 175.800 -0.205 0.000 1.097 57 F CA 1.680 59.695 58.000 0.025 0.000 1.264 57 F CB -0.542 38.519 39.000 0.100 0.000 1.001 57 F HN 0.092 nan 8.300 nan 0.000 0.479 58 Y N 1.084 121.240 120.300 -0.240 0.000 2.181 58 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 58 Y C 2.441 178.071 175.900 -0.451 0.000 1.146 58 Y CA 1.822 59.578 58.100 -0.573 0.000 1.164 58 Y CB -0.619 37.660 38.460 -0.302 0.000 0.982 58 Y HN -0.097 nan 8.280 nan 0.000 0.515 59 R N 0.388 120.621 120.500 -0.445 0.000 2.075 59 R HA -0.146 4.194 4.340 0.001 0.000 0.232 59 R C 2.459 178.272 176.300 -0.810 0.000 1.126 59 R CA 1.628 57.357 56.100 -0.618 0.000 0.963 59 R CB -0.837 29.237 30.300 -0.377 0.000 0.858 59 R HN 0.576 nan 8.270 nan 0.000 0.435 60 Q N 0.371 119.790 119.800 -0.635 0.000 2.077 60 Q HA -0.206 4.134 4.340 0.001 0.000 0.206 60 Q C 2.017 177.670 176.000 -0.579 0.000 0.989 60 Q CA 1.895 57.382 55.803 -0.526 0.000 0.853 60 Q CB -0.267 28.344 28.738 -0.211 0.000 0.907 60 Q HN 0.417 nan 8.270 nan 0.000 0.418 61 L N 0.277 121.058 121.223 -0.736 0.000 2.013 61 L HA -0.246 4.094 4.340 0.001 0.000 0.212 61 L C 2.233 178.791 176.870 -0.520 0.000 1.073 61 L CA 1.462 55.905 54.840 -0.661 0.000 0.753 61 L CB -0.224 41.362 42.059 -0.789 0.000 0.890 61 L HN 0.347 nan 8.230 nan 0.000 0.432 62 L N -0.719 120.091 121.223 -0.688 0.000 2.056 62 L HA -0.220 4.120 4.340 0.001 0.000 0.207 62 L C 2.447 179.022 176.870 -0.492 0.000 1.078 62 L CA 1.109 55.504 54.840 -0.742 0.000 0.749 62 L CB -0.452 41.037 42.059 -0.950 0.000 0.901 62 L HN 0.332 nan 8.230 nan 0.000 0.433 63 L N -0.684 120.248 121.223 -0.485 0.000 2.313 63 L HA -0.057 4.283 4.340 0.001 0.000 0.214 63 L C 1.943 178.696 176.870 -0.195 0.000 1.119 63 L CA 1.294 55.925 54.840 -0.348 0.000 0.809 63 L CB -0.604 41.152 42.059 -0.506 0.000 0.933 63 L HN 0.413 nan 8.230 nan 0.000 0.449 64 T N -3.202 111.235 114.554 -0.196 0.000 3.174 64 T HA 0.482 4.832 4.350 0.001 0.000 0.269 64 T C 0.640 175.297 174.700 -0.071 0.000 1.017 64 T CA -0.147 61.886 62.100 -0.110 0.000 0.899 64 T CB 0.132 68.932 68.868 -0.113 0.000 1.077 64 T HN 0.120 nan 8.240 nan 0.000 0.552 65 A N 2.330 125.131 122.820 -0.031 0.000 2.492 65 A HA 0.432 4.752 4.320 0.001 0.000 0.236 65 A C 0.537 178.128 177.584 0.012 0.000 1.078 65 A CA -0.211 51.843 52.037 0.028 0.000 0.773 65 A CB -0.319 18.780 19.000 0.165 0.000 1.023 65 A HN 0.808 nan 8.150 nan 0.000 0.504 66 D N -0.092 120.310 120.400 0.003 0.000 2.354 66 D HA 0.075 4.716 4.640 0.001 0.000 0.238 66 D C -0.008 176.286 176.300 -0.009 0.000 1.250 66 D CA -0.042 53.956 54.000 -0.004 0.000 0.911 66 D CB 0.392 41.189 40.800 -0.004 0.000 1.163 66 D HN 0.407 nan 8.370 nan 0.000 0.456 67 D N -0.436 119.959 120.400 -0.008 0.000 2.384 67 D HA -0.108 4.532 4.640 0.001 0.000 0.222 67 D C 1.725 178.016 176.300 -0.016 0.000 0.976 67 D CA 0.544 54.539 54.000 -0.008 0.000 0.915 67 D CB -0.089 40.708 40.800 -0.004 0.000 0.896 67 D HN 0.414 nan 8.370 nan 0.000 0.523 68 R N 0.239 120.724 120.500 -0.025 0.000 2.120 68 R HA -0.099 4.241 4.340 0.001 0.000 0.234 68 R C 2.404 178.672 176.300 -0.053 0.000 1.123 68 R CA 1.032 57.110 56.100 -0.036 0.000 0.975 68 R CB -0.288 29.987 30.300 -0.042 0.000 0.866 68 R HN 0.235 nan 8.270 nan 0.000 0.446 69 V N -0.357 119.516 119.914 -0.068 0.000 2.490 69 V HA -0.216 3.904 4.120 0.001 0.000 0.250 69 V C 1.412 177.489 176.094 -0.029 0.000 1.061 69 V CA 1.741 63.990 62.300 -0.084 0.000 1.064 69 V CB -0.591 31.172 31.823 -0.100 0.000 0.670 69 V HN 0.155 nan 8.190 nan 0.000 0.461 70 N N 2.065 120.757 118.700 -0.012 0.000 2.037 70 N HA -0.109 4.632 4.740 0.001 0.000 0.196 70 N C -0.285 175.226 175.510 0.001 0.000 1.034 70 N CA 2.414 55.464 53.050 -0.000 0.000 0.861 70 N CB -2.123 36.364 38.487 -0.000 0.000 1.039 70 N HN 0.507 nan 8.380 nan 0.000 0.427 71 P HA 0.103 nan 4.420 nan 0.000 0.234 71 P C 0.586 177.893 177.300 0.012 0.000 1.167 71 P CA 0.704 63.805 63.100 0.002 0.000 0.763 71 P CB -0.087 31.613 31.700 0.001 0.000 0.835 72 C N -0.903 118.409 119.300 0.019 0.000 2.551 72 C HA 0.221 4.681 4.460 0.001 0.000 0.277 72 C C 1.149 176.203 174.990 0.107 0.000 1.349 72 C CA -0.055 59.005 59.018 0.071 0.000 1.750 72 C CB -0.381 27.378 27.740 0.031 0.000 2.058 72 C HN 0.086 nan 8.230 nan 0.000 0.518 73 I N 1.893 122.494 120.570 0.052 0.000 2.359 73 I HA 0.289 4.459 4.170 0.001 0.000 0.284 73 I C 1.229 177.337 176.117 -0.016 0.000 1.018 73 I CA 0.205 61.530 61.300 0.042 0.000 1.173 73 I CB 0.490 38.551 38.000 0.101 0.000 1.326 73 I HN 0.246 nan 8.210 nan 0.000 0.462 74 G N 4.683 113.429 108.800 -0.089 0.000 2.595 74 G HA2 0.296 4.256 3.960 0.001 0.000 0.213 74 G HA3 0.296 4.256 3.960 0.001 0.000 0.213 74 G C 0.606 175.462 174.900 -0.074 0.000 1.141 74 G CA 0.267 45.306 45.100 -0.100 0.000 0.806 74 G HN 0.687 nan 8.290 nan 0.000 0.530 75 G N -1.076 107.690 108.800 -0.057 0.000 2.706 75 G HA2 0.491 4.451 3.960 0.001 0.000 0.297 75 G HA3 0.491 4.451 3.960 0.001 0.000 0.297 75 G C -1.973 173.045 174.900 0.197 0.000 1.403 75 G CA -0.366 44.796 45.100 0.105 0.000 0.954 75 G HN 0.285 nan 8.290 nan 0.000 0.500 76 V N 2.127 122.199 119.914 0.263 0.000 2.483 76 V HA 0.459 4.580 4.120 0.001 0.000 0.297 76 V C -0.377 175.743 176.094 0.043 0.000 1.027 76 V CA -0.680 61.694 62.300 0.123 0.000 0.855 76 V CB 1.511 33.337 31.823 0.004 0.000 0.995 76 V HN 0.781 nan 8.190 nan 0.000 0.424 77 I N 5.894 126.489 120.570 0.041 0.000 2.353 77 I HA 0.526 4.697 4.170 0.001 0.000 0.293 77 I C -0.679 175.383 176.117 -0.091 0.000 0.992 77 I CA 0.019 61.254 61.300 -0.109 0.000 1.268 77 I CB 0.684 38.675 38.000 -0.016 0.000 1.387 77 I HN 0.521 nan 8.210 nan 0.000 0.478 78 L N 7.182 128.316 121.223 -0.149 0.000 2.330 78 L HA 0.470 4.811 4.340 0.001 0.000 0.271 78 L C -0.555 176.305 176.870 -0.016 0.000 1.013 78 L CA -0.860 53.931 54.840 -0.081 0.000 0.816 78 L CB 1.600 43.578 42.059 -0.134 0.000 1.287 78 L HN 0.489 nan 8.230 nan 0.000 0.435 79 F N 0.158 120.066 119.950 -0.071 0.000 2.382 79 F HA 0.162 4.689 4.527 0.001 0.000 0.331 79 F C 1.550 177.358 175.800 0.014 0.000 1.121 79 F CA 0.107 58.099 58.000 -0.015 0.000 1.183 79 F CB 0.707 39.724 39.000 0.029 0.000 1.207 79 F HN 0.551 nan 8.300 nan 0.000 0.555 80 H N 1.787 120.342 119.070 -0.858 0.000 2.292 80 H HA -0.252 4.304 4.556 0.001 0.000 0.292 80 H C 2.163 177.405 175.328 -0.143 0.000 1.100 80 H CA 2.654 58.419 56.048 -0.472 0.000 1.238 80 H CB -0.152 29.322 29.762 -0.480 0.000 1.355 80 H HN 0.827 nan 8.280 nan 0.000 0.484 81 E N -0.906 119.260 120.200 -0.057 0.000 2.070 81 E HA -0.207 4.143 4.350 0.001 0.000 0.197 81 E C 1.947 178.641 176.600 0.157 0.000 1.004 81 E CA 2.076 58.595 56.400 0.198 0.000 0.805 81 E CB -0.123 29.793 29.700 0.360 0.000 0.744 81 E HN 0.623 nan 8.360 nan 0.000 0.451 82 T N 1.486 116.139 114.554 0.166 0.000 2.833 82 T HA -0.152 4.198 4.350 0.001 0.000 0.269 82 T C 1.799 176.546 174.700 0.079 0.000 1.054 82 T CA 0.990 63.205 62.100 0.192 0.000 1.135 82 T CB -0.272 68.706 68.868 0.183 0.000 0.869 82 T HN 0.127 nan 8.240 nan 0.000 0.466 83 L N 0.316 121.435 121.223 -0.173 0.000 2.187 83 L HA -0.080 4.261 4.340 0.001 0.000 0.213 83 L C 1.311 177.802 176.870 -0.632 0.000 1.100 83 L CA 1.667 56.236 54.840 -0.452 0.000 0.765 83 L CB -0.506 41.118 42.059 -0.725 0.000 0.904 83 L HN 0.310 nan 8.230 nan 0.000 0.437 84 Y N -1.463 118.779 120.300 -0.096 0.000 2.458 84 Y HA 0.295 4.845 4.550 0.001 0.000 0.256 84 Y C 1.044 176.873 175.900 -0.119 0.000 1.159 84 Y CA -0.565 57.476 58.100 -0.099 0.000 1.261 84 Y CB -0.215 38.181 38.460 -0.106 0.000 1.119 84 Y HN 0.230 nan 8.280 nan 0.000 0.524 85 Q N 0.676 120.421 119.800 -0.091 0.000 2.256 85 Q HA 0.397 4.737 4.340 0.001 0.000 0.232 85 Q C -0.502 175.052 176.000 -0.743 0.000 0.965 85 Q CA -0.532 55.083 55.803 -0.315 0.000 0.908 85 Q CB 1.292 29.890 28.738 -0.232 0.000 1.209 85 Q HN 0.133 nan 8.270 nan 0.000 0.489 86 K N 0.093 120.015 120.400 -0.798 0.000 2.318 86 K HA 0.616 4.936 4.320 0.001 0.000 0.249 86 K C -0.982 175.150 176.600 -0.780 0.000 0.942 86 K CA -0.679 55.174 56.287 -0.724 0.000 0.808 86 K CB 1.886 34.206 32.500 -0.300 0.000 1.189 86 K HN 0.638 nan 8.250 nan 0.000 0.428 87 A N 1.022 123.601 122.820 -0.402 0.000 2.327 87 A HA 0.047 4.368 4.320 0.001 0.000 0.255 87 A C 0.451 178.022 177.584 -0.023 0.000 1.099 87 A CA -0.081 51.959 52.037 0.004 0.000 0.801 87 A CB 0.074 19.163 19.000 0.150 0.000 1.062 87 A HN 0.845 nan 8.150 nan 0.000 0.496 88 D N 0.234 120.655 120.400 0.034 0.000 2.182 88 D HA -0.156 4.485 4.640 0.001 0.000 0.201 88 D C 1.035 177.347 176.300 0.021 0.000 0.986 88 D CA 1.848 55.871 54.000 0.039 0.000 0.847 88 D CB -0.223 40.619 40.800 0.070 0.000 0.942 88 D HN 0.737 nan 8.370 nan 0.000 0.467 89 D N -0.942 119.468 120.400 0.016 0.000 2.363 89 D HA 0.062 4.702 4.640 0.001 0.000 0.226 89 D C 1.557 177.855 176.300 -0.004 0.000 1.020 89 D CA 0.882 54.888 54.000 0.010 0.000 0.892 89 D CB -0.261 40.547 40.800 0.014 0.000 0.900 89 D HN 0.235 nan 8.370 nan 0.000 0.531 90 G N 0.176 108.964 108.800 -0.021 0.000 2.199 90 G HA2 -0.336 3.624 3.960 0.001 0.000 0.254 90 G HA3 -0.336 3.624 3.960 0.001 0.000 0.254 90 G C 0.286 175.156 174.900 -0.050 0.000 0.982 90 G CA -0.118 44.960 45.100 -0.038 0.000 0.632 90 G HN 0.450 nan 8.290 nan 0.000 0.529 91 R N 1.377 121.856 120.500 -0.035 0.000 2.449 91 R HA 0.332 4.672 4.340 0.001 0.000 0.296 91 R C -2.320 173.942 176.300 -0.063 0.000 1.047 91 R CA -1.365 54.719 56.100 -0.026 0.000 1.018 91 R CB 0.302 30.608 30.300 0.010 0.000 0.962 91 R HN 0.146 nan 8.270 nan 0.000 0.428 92 P HA -0.117 nan 4.420 nan 0.000 0.264 92 P C 0.288 177.591 177.300 0.005 0.000 1.183 92 P CA 0.244 63.290 63.100 -0.090 0.000 0.763 92 P CB 0.309 31.979 31.700 -0.051 0.000 0.807 93 F N 4.294 124.197 119.950 -0.079 0.000 2.115 93 F HA -0.141 4.386 4.527 0.001 0.000 0.300 93 F C -0.418 175.321 175.800 -0.102 0.000 1.092 93 F CA 1.698 59.639 58.000 -0.097 0.000 1.245 93 F CB -2.853 36.079 39.000 -0.113 0.000 0.995 93 F HN 0.425 nan 8.300 nan 0.000 0.481 94 P HA -0.216 nan 4.420 nan 0.000 0.216 94 P C 1.754 179.059 177.300 0.009 0.000 1.150 94 P CA 1.704 64.798 63.100 -0.010 0.000 0.837 94 P CB -0.206 31.456 31.700 -0.063 0.000 0.786 95 Q N -0.272 119.540 119.800 0.019 0.000 2.079 95 Q HA -0.108 4.232 4.340 0.001 0.000 0.200 95 Q C 1.939 177.957 176.000 0.029 0.000 0.974 95 Q CA 1.329 57.143 55.803 0.019 0.000 0.840 95 Q CB -0.406 28.340 28.738 0.013 0.000 0.898 95 Q HN 0.011 nan 8.270 nan 0.000 0.430 96 V N 1.175 121.122 119.914 0.055 0.000 2.255 96 V HA -0.322 3.799 4.120 0.001 0.000 0.247 96 V C 2.291 178.394 176.094 0.013 0.000 1.051 96 V CA 1.926 64.255 62.300 0.048 0.000 1.018 96 V CB -0.547 31.335 31.823 0.098 0.000 0.641 96 V HN 0.389 nan 8.190 nan 0.000 0.445 97 I N -0.614 119.958 120.570 0.003 0.000 2.163 97 I HA -0.277 3.893 4.170 0.001 0.000 0.243 97 I C 2.593 178.715 176.117 0.008 0.000 1.085 97 I CA 1.765 63.060 61.300 -0.009 0.000 1.347 97 I CB -0.461 37.526 38.000 -0.022 0.000 1.044 97 I HN 0.242 nan 8.210 nan 0.000 0.408 98 K N 0.618 121.026 120.400 0.013 0.000 2.057 98 K HA -0.166 4.154 4.320 0.001 0.000 0.207 98 K C 2.310 178.918 176.600 0.014 0.000 1.049 98 K CA 1.887 58.184 56.287 0.017 0.000 0.931 98 K CB -0.236 32.273 32.500 0.016 0.000 0.714 98 K HN 0.413 nan 8.250 nan 0.000 0.440 99 S N 1.164 116.872 115.700 0.012 0.000 2.419 99 S HA -0.132 4.339 4.470 0.001 0.000 0.233 99 S C 1.465 176.070 174.600 0.009 0.000 1.016 99 S CA 1.098 59.304 58.200 0.011 0.000 0.974 99 S CB -0.139 63.067 63.200 0.011 0.000 0.786 99 S HN 0.225 nan 8.310 nan 0.000 0.492 100 K N 0.772 121.177 120.400 0.008 0.000 2.417 100 K HA 0.314 4.634 4.320 0.001 0.000 0.196 100 K C 1.067 177.673 176.600 0.010 0.000 1.023 100 K CA 0.321 56.612 56.287 0.008 0.000 1.122 100 K CB -0.061 32.443 32.500 0.007 0.000 0.850 100 K HN 0.527 nan 8.250 nan 0.000 0.521 101 G N 1.149 109.956 108.800 0.011 0.000 2.137 101 G HA2 -0.229 3.732 3.960 0.001 0.000 0.237 101 G HA3 -0.229 3.732 3.960 0.001 0.000 0.237 101 G C 0.234 175.143 174.900 0.014 0.000 1.002 101 G CA -0.154 44.953 45.100 0.011 0.000 0.702 101 G HN 0.469 nan 8.290 nan 0.000 0.515 102 G N -1.058 107.755 108.800 0.022 0.000 2.389 102 G HA2 0.684 4.645 3.960 0.001 0.000 0.317 102 G HA3 0.684 4.645 3.960 0.001 0.000 0.317 102 G C 0.027 174.963 174.900 0.060 0.000 1.137 102 G CA -0.114 45.008 45.100 0.036 0.000 0.870 102 G HN 0.883 nan 8.290 nan 0.000 0.496 103 V N 1.290 121.264 119.914 0.101 0.000 2.546 103 V HA 0.228 4.348 4.120 0.001 0.000 0.284 103 V C 0.395 176.650 176.094 0.268 0.000 1.050 103 V CA -0.602 61.806 62.300 0.180 0.000 0.981 103 V CB 1.464 33.406 31.823 0.198 0.000 0.990 103 V HN 0.473 nan 8.190 nan 0.000 0.474 104 V N 3.941 123.927 119.914 0.119 0.000 2.461 104 V HA 0.648 4.768 4.120 0.001 0.000 0.275 104 V C 0.821 176.649 176.094 -0.443 0.000 1.047 104 V CA 0.047 62.301 62.300 -0.076 0.000 0.955 104 V CB 1.092 32.854 31.823 -0.102 0.000 0.988 104 V HN 1.019 nan 8.190 nan 0.000 0.471 105 G N 3.492 111.727 108.800 -0.941 0.000 2.454 105 G HA2 0.729 4.689 3.960 0.001 0.000 0.329 105 G HA3 0.729 4.689 3.960 0.001 0.000 0.329 105 G C -1.497 172.958 174.900 -0.742 0.000 1.177 105 G CA -0.556 43.586 45.100 -1.597 0.000 0.951 105 G HN 0.593 nan 8.290 nan 0.000 0.485 106 I N -0.261 119.956 120.570 -0.590 0.000 2.499 106 I HA 0.429 4.600 4.170 0.001 0.000 0.288 106 I C -0.135 175.827 176.117 -0.259 0.000 1.048 106 I CA -1.175 59.850 61.300 -0.458 0.000 1.062 106 I CB 2.005 39.559 38.000 -0.743 0.000 1.238 106 I HN 0.422 nan 8.210 nan 0.000 0.426 107 K N 6.094 126.400 120.400 -0.156 0.000 2.378 107 K HA 0.307 4.628 4.320 0.001 0.000 0.288 107 K C 0.532 177.120 176.600 -0.021 0.000 1.057 107 K CA 0.146 56.413 56.287 -0.034 0.000 0.971 107 K CB 0.669 33.196 32.500 0.045 0.000 0.975 107 K HN 0.614 nan 8.250 nan 0.000 0.475 108 V N 0.321 120.273 119.914 0.064 0.000 3.635 108 V HA 0.082 4.202 4.120 0.001 0.000 0.266 108 V C 0.225 176.373 176.094 0.091 0.000 1.316 108 V CA 0.207 62.612 62.300 0.175 0.000 1.060 108 V CB -0.573 31.466 31.823 0.359 0.000 0.820 108 V HN 0.855 nan 8.190 nan 0.000 0.447 109 D N 0.923 121.228 120.400 -0.159 0.000 2.361 109 D HA 0.160 4.800 4.640 0.001 0.000 0.239 109 D C 0.311 176.394 176.300 -0.362 0.000 1.200 109 D CA -0.185 53.418 54.000 -0.661 0.000 0.915 109 D CB 0.593 40.624 40.800 -1.282 0.000 1.170 109 D HN 0.266 nan 8.370 nan 0.000 0.444 110 K N 0.532 120.697 120.400 -0.392 0.000 2.726 110 K HA 0.414 4.735 4.320 0.001 0.000 0.209 110 K C 0.116 176.602 176.600 -0.190 0.000 1.082 110 K CA -0.263 55.910 56.287 -0.189 0.000 1.081 110 K CB 0.634 33.073 32.500 -0.102 0.000 0.830 110 K HN 0.738 nan 8.250 nan 0.000 0.470 111 G N 0.880 109.519 108.800 -0.268 0.000 2.707 111 G HA2 -0.226 3.735 3.960 0.001 0.000 0.686 111 G HA3 -0.226 3.735 3.960 0.001 0.000 0.686 111 G C -0.338 174.447 174.900 -0.192 0.000 1.315 111 G CA -0.582 44.400 45.100 -0.196 0.000 0.832 111 G HN 0.189 nan 8.290 nan 0.000 0.573 112 V N -1.585 118.250 119.914 -0.131 0.000 2.732 112 V HA 0.829 4.950 4.120 0.001 0.000 0.297 112 V C 0.999 177.060 176.094 -0.056 0.000 1.060 112 V CA 0.159 62.405 62.300 -0.090 0.000 1.038 112 V CB 1.076 32.860 31.823 -0.065 0.000 1.003 112 V HN 2.216 nan 8.190 nan 0.000 0.481 113 V N 0.703 120.598 119.914 -0.032 0.000 2.876 113 V HA 0.750 4.871 4.120 0.001 0.000 0.312 113 V C -2.666 173.426 176.094 -0.003 0.000 1.085 113 V CA -2.373 59.918 62.300 -0.014 0.000 0.945 113 V CB 1.762 33.581 31.823 -0.006 0.000 1.017 113 V HN 0.866 nan 8.190 nan 0.000 0.428 114 P HA 0.300 nan 4.420 nan 0.000 0.271 114 P C -0.666 176.641 177.300 0.011 0.000 1.216 114 P CA -0.079 63.024 63.100 0.005 0.000 0.771 114 P CB 0.981 32.684 31.700 0.005 0.000 0.864 115 L N 2.628 123.859 121.223 0.014 0.000 2.283 115 L HA 0.350 4.691 4.340 0.001 0.000 0.287 115 L C 1.087 177.966 176.870 0.016 0.000 1.073 115 L CA -0.714 54.137 54.840 0.018 0.000 0.822 115 L CB 0.629 42.700 42.059 0.020 0.000 1.186 115 L HN 0.419 nan 8.230 nan 0.000 0.436 116 A N 2.724 125.553 122.820 0.015 0.000 2.498 116 A HA 0.463 4.784 4.320 0.001 0.000 0.239 116 A C 1.263 178.856 177.584 0.015 0.000 1.068 116 A CA 0.577 52.623 52.037 0.014 0.000 0.766 116 A CB 0.155 19.162 19.000 0.013 0.000 1.003 116 A HN 1.107 nan 8.150 nan 0.000 0.497 117 G N 0.977 109.786 108.800 0.014 0.000 2.159 117 G HA2 -0.140 3.820 3.960 0.001 0.000 0.256 117 G HA3 -0.140 3.820 3.960 0.001 0.000 0.256 117 G C 0.485 175.396 174.900 0.018 0.000 0.977 117 G CA 1.257 46.366 45.100 0.014 0.000 0.652 117 G HN 2.207 nan 8.290 nan 0.000 0.531 118 T N -2.550 112.017 114.554 0.022 0.000 2.950 118 T HA 0.552 4.903 4.350 0.001 0.000 0.288 118 T C 0.213 174.934 174.700 0.035 0.000 1.035 118 T CA -0.116 62.002 62.100 0.030 0.000 1.028 118 T CB 1.819 70.704 68.868 0.027 0.000 1.109 118 T HN 0.245 nan 8.240 nan 0.000 0.514 119 N N 0.358 119.088 118.700 0.049 0.000 3.050 119 N HA 0.250 4.991 4.740 0.001 0.000 0.289 119 N C 1.199 176.727 175.510 0.029 0.000 1.209 119 N CA 0.423 53.502 53.050 0.048 0.000 1.154 119 N CB -0.843 37.688 38.487 0.074 0.000 1.444 119 N HN 1.159 nan 8.380 nan 0.000 0.529 120 G N 1.589 110.403 108.800 0.022 0.000 2.179 120 G HA2 -0.282 3.678 3.960 0.001 0.000 0.257 120 G HA3 -0.282 3.678 3.960 0.001 0.000 0.257 120 G C -0.167 174.740 174.900 0.013 0.000 1.010 120 G CA 0.175 45.284 45.100 0.014 0.000 0.736 120 G HN 0.633 nan 8.290 nan 0.000 0.513 121 E N 0.225 120.435 120.200 0.016 0.000 2.349 121 E HA 0.566 4.916 4.350 0.001 0.000 0.262 121 E C 0.735 177.343 176.600 0.012 0.000 1.088 121 E CA 0.256 56.665 56.400 0.014 0.000 0.899 121 E CB 0.873 30.584 29.700 0.019 0.000 1.044 121 E HN 0.438 nan 8.360 nan 0.000 0.420 122 T N -1.696 112.863 114.554 0.010 0.000 2.916 122 T HA 0.495 4.846 4.350 0.001 0.000 0.292 122 T C -0.113 174.597 174.700 0.017 0.000 1.064 122 T CA -0.819 61.286 62.100 0.008 0.000 1.011 122 T CB 1.978 70.844 68.868 -0.004 0.000 1.152 122 T HN 0.350 nan 8.240 nan 0.000 0.510 123 T N -0.159 114.409 114.554 0.023 0.000 2.841 123 T HA 0.699 5.050 4.350 0.001 0.000 0.276 123 T C -0.765 173.953 174.700 0.031 0.000 1.003 123 T CA -0.436 61.692 62.100 0.046 0.000 0.995 123 T CB 1.448 70.354 68.868 0.064 0.000 1.260 123 T HN 0.836 nan 8.240 nan 0.000 0.581 124 T N 1.979 116.580 114.554 0.078 0.000 2.863 124 T HA 0.543 4.893 4.350 0.001 0.000 0.285 124 T C -0.646 174.095 174.700 0.069 0.000 1.009 124 T CA -0.720 61.360 62.100 -0.033 0.000 0.989 124 T CB 1.535 70.292 68.868 -0.186 0.000 1.004 124 T HN 0.706 nan 8.240 nan 0.000 0.455 125 Q N 0.787 120.534 119.800 -0.088 0.000 2.240 125 Q HA 0.773 5.113 4.340 0.001 0.000 0.260 125 Q C 0.524 176.428 176.000 -0.161 0.000 1.018 125 Q CA -0.975 54.834 55.803 0.010 0.000 0.898 125 Q CB 1.429 30.168 28.738 0.002 0.000 1.301 125 Q HN 0.850 nan 8.270 nan 0.000 0.469 126 G N -0.303 108.561 108.800 0.106 0.000 2.370 126 G HA2 -0.165 3.796 3.960 0.001 0.000 0.174 126 G HA3 -0.165 3.796 3.960 0.001 0.000 0.174 126 G C 0.385 175.555 174.900 0.449 0.000 1.002 126 G CA 0.035 45.223 45.100 0.148 0.000 0.730 126 G HN 0.492 nan 8.290 nan 0.000 0.497 127 L N 0.732 122.224 121.223 0.448 0.000 2.291 127 L HA 0.189 4.530 4.340 0.001 0.000 0.214 127 L C 0.418 177.392 176.870 0.172 0.000 1.120 127 L CA 0.396 55.406 54.840 0.283 0.000 0.799 127 L CB -0.244 41.919 42.059 0.173 0.000 0.925 127 L HN 0.063 nan 8.230 nan 0.000 0.446 128 D N 1.154 121.638 120.400 0.140 0.000 2.371 128 D HA 0.238 4.879 4.640 0.001 0.000 0.256 128 D C 1.214 177.559 176.300 0.075 0.000 1.193 128 D CA 0.905 54.958 54.000 0.087 0.000 0.881 128 D CB 1.073 41.911 40.800 0.065 0.000 1.143 128 D HN 0.237 nan 8.370 nan 0.000 0.473 129 G N 2.051 110.885 108.800 0.056 0.000 2.187 129 G HA2 -0.341 3.619 3.960 0.001 0.000 0.261 129 G HA3 -0.341 3.619 3.960 0.001 0.000 0.261 129 G C 1.006 175.939 174.900 0.054 0.000 1.000 129 G CA 0.545 45.669 45.100 0.039 0.000 0.718 129 G HN 0.508 nan 8.290 nan 0.000 0.519 130 L N 0.925 122.205 121.223 0.095 0.000 2.083 130 L HA 0.086 4.426 4.340 0.001 0.000 0.209 130 L C 2.714 179.642 176.870 0.097 0.000 1.083 130 L CA 2.981 57.903 54.840 0.136 0.000 0.752 130 L CB -0.805 41.375 42.059 0.201 0.000 0.899 130 L HN 0.375 nan 8.230 nan 0.000 0.433 131 S N -0.701 115.035 115.700 0.061 0.000 2.359 131 S HA -0.223 4.247 4.470 0.001 0.000 0.224 131 S C 1.844 176.458 174.600 0.023 0.000 1.035 131 S CA 1.690 59.914 58.200 0.040 0.000 1.018 131 S CB -0.190 63.026 63.200 0.026 0.000 0.876 131 S HN 0.614 nan 8.310 nan 0.000 0.448 132 E N 0.799 121.003 120.200 0.007 0.000 2.106 132 E HA 0.004 4.354 4.350 0.001 0.000 0.192 132 E C 2.348 178.911 176.600 -0.061 0.000 0.984 132 E CA 0.823 57.210 56.400 -0.021 0.000 0.806 132 E CB -0.156 29.529 29.700 -0.024 0.000 0.750 132 E HN 0.453 nan 8.360 nan 0.000 0.458 133 R N -0.117 120.341 120.500 -0.070 0.000 2.073 133 R HA -0.112 4.228 4.340 0.001 0.000 0.234 133 R C 2.378 178.557 176.300 -0.201 0.000 1.134 133 R CA 1.508 57.484 56.100 -0.207 0.000 0.952 133 R CB -0.774 29.470 30.300 -0.093 0.000 0.850 133 R HN 0.258 nan 8.270 nan 0.000 0.433 134 C N 0.228 119.564 119.300 0.059 0.000 2.413 134 C HA -0.137 4.324 4.460 0.001 0.000 0.276 134 C C 2.983 178.031 174.990 0.097 0.000 1.236 134 C CA 0.904 60.017 59.018 0.160 0.000 1.735 134 C CB -1.079 26.743 27.740 0.136 0.000 2.031 134 C HN 0.625 nan 8.230 nan 0.000 0.474 135 A N -0.297 122.544 122.820 0.036 0.000 1.908 135 A HA -0.264 4.056 4.320 0.001 0.000 0.218 135 A C 2.055 179.650 177.584 0.018 0.000 1.181 135 A CA 2.289 54.341 52.037 0.026 0.000 0.627 135 A CB -0.658 18.347 19.000 0.009 0.000 0.818 135 A HN 0.617 nan 8.150 nan 0.000 0.445 136 Q N -1.257 118.522 119.800 -0.035 0.000 2.046 136 Q HA -0.145 4.195 4.340 0.001 0.000 0.200 136 Q C 1.770 177.799 176.000 0.047 0.000 0.975 136 Q CA 1.901 57.679 55.803 -0.042 0.000 0.836 136 Q CB -0.578 28.077 28.738 -0.139 0.000 0.896 136 Q HN 0.669 nan 8.270 nan 0.000 0.428 137 Y N 0.526 120.871 120.300 0.075 0.000 2.165 137 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 137 Y C 2.225 178.127 175.900 0.004 0.000 1.155 137 Y CA 1.572 59.694 58.100 0.037 0.000 1.164 137 Y CB -0.680 37.796 38.460 0.027 0.000 0.978 137 Y HN 0.141 nan 8.280 nan 0.000 0.513 138 K N 0.816 121.320 120.400 0.173 0.000 2.032 138 K HA -0.173 4.148 4.320 0.001 0.000 0.209 138 K C 1.914 178.557 176.600 0.071 0.000 1.048 138 K CA 1.712 58.058 56.287 0.098 0.000 0.927 138 K CB -0.181 32.366 32.500 0.079 0.000 0.712 138 K HN 0.159 nan 8.250 nan 0.000 0.441 139 K N 0.113 120.555 120.400 0.069 0.000 2.097 139 K HA -0.111 4.210 4.320 0.001 0.000 0.206 139 K C 1.026 177.662 176.600 0.060 0.000 1.049 139 K CA 1.520 57.840 56.287 0.055 0.000 0.933 139 K CB -0.061 32.468 32.500 0.048 0.000 0.717 139 K HN 0.236 nan 8.250 nan 0.000 0.442 140 D N -0.854 119.597 120.400 0.084 0.000 2.349 140 D HA 0.030 4.671 4.640 0.001 0.000 0.224 140 D C 0.938 177.230 176.300 -0.013 0.000 1.029 140 D CA 0.769 54.807 54.000 0.063 0.000 0.879 140 D CB 0.725 41.609 40.800 0.139 0.000 0.906 140 D HN 0.447 nan 8.370 nan 0.000 0.528 141 G N -0.035 108.768 108.800 0.005 0.000 2.179 141 G HA2 -0.144 3.816 3.960 0.001 0.000 0.220 141 G HA3 -0.144 3.816 3.960 0.001 0.000 0.220 141 G C 0.466 175.347 174.900 -0.032 0.000 0.990 141 G CA -0.020 45.071 45.100 -0.015 0.000 0.646 141 G HN 0.570 nan 8.290 nan 0.000 0.517 142 A N 0.070 122.866 122.820 -0.041 0.000 2.354 142 A HA 0.655 4.975 4.320 0.001 0.000 0.269 142 A C 0.703 178.282 177.584 -0.008 0.000 1.109 142 A CA 0.485 52.469 52.037 -0.087 0.000 0.800 142 A CB 0.524 19.428 19.000 -0.161 0.000 1.045 142 A HN 0.134 nan 8.150 nan 0.000 0.489 143 D N 0.113 120.526 120.400 0.022 0.000 2.500 143 D HA 0.203 4.843 4.640 0.001 0.000 0.218 143 D C -0.508 175.920 176.300 0.213 0.000 1.140 143 D CA 0.683 54.753 54.000 0.116 0.000 0.830 143 D CB 0.444 41.327 40.800 0.138 0.000 1.055 143 D HN 0.535 nan 8.370 nan 0.000 0.512 144 F N 0.354 120.309 119.950 0.007 0.000 2.626 144 F HA 0.804 5.332 4.527 0.001 0.000 0.311 144 F C -1.395 174.426 175.800 0.034 0.000 1.088 144 F CA -1.473 56.537 58.000 0.016 0.000 0.949 144 F CB 1.292 40.293 39.000 0.002 0.000 1.322 144 F HN -0.187 nan 8.300 nan 0.000 0.461 145 A N 2.025 124.981 122.820 0.226 0.000 2.435 145 A HA 0.813 5.133 4.320 0.001 0.000 0.296 145 A C -1.578 176.206 177.584 0.333 0.000 1.147 145 A CA -1.043 51.103 52.037 0.182 0.000 0.775 145 A CB 1.956 21.135 19.000 0.300 0.000 1.340 145 A HN 0.992 nan 8.150 nan 0.000 0.427 146 K N 0.586 121.134 120.400 0.246 0.000 2.378 146 K HA 0.488 4.808 4.320 0.001 0.000 0.252 146 K C -1.913 174.749 176.600 0.103 0.000 0.931 146 K CA -0.435 55.976 56.287 0.206 0.000 0.794 146 K CB 1.606 34.178 32.500 0.121 0.000 1.181 146 K HN 0.746 nan 8.250 nan 0.000 0.425 147 W N 6.195 127.296 121.300 -0.332 0.000 2.830 147 W HA 0.370 5.030 4.660 0.001 0.000 0.335 147 W C -1.686 174.642 176.519 -0.318 0.000 1.043 147 W CA -0.683 56.318 57.345 -0.572 0.000 1.239 147 W CB 1.472 29.995 29.460 -1.561 0.000 1.378 147 W HN 0.691 nan 8.180 nan 0.000 0.456 148 R N 5.313 125.676 120.500 -0.229 0.000 2.229 148 R HA 0.555 4.896 4.340 0.001 0.000 0.332 148 R C -1.060 175.172 176.300 -0.113 0.000 0.989 148 R CA -0.007 56.031 56.100 -0.103 0.000 0.842 148 R CB 0.655 30.892 30.300 -0.105 0.000 1.119 148 R HN 0.425 nan 8.270 nan 0.000 0.456 149 C N 4.014 123.338 119.300 0.040 0.000 2.366 149 C HA 0.584 5.045 4.460 0.001 0.000 0.345 149 C C -0.387 174.612 174.990 0.016 0.000 1.209 149 C CA -0.582 58.465 59.018 0.049 0.000 2.050 149 C CB 1.424 29.233 27.740 0.115 0.000 2.359 149 C HN 0.555 nan 8.230 nan 0.000 0.527 150 V N 4.448 124.365 119.914 0.005 0.000 2.487 150 V HA 0.566 4.687 4.120 0.001 0.000 0.298 150 V C -0.440 175.657 176.094 0.004 0.000 1.028 150 V CA -0.296 62.005 62.300 0.001 0.000 0.860 150 V CB 1.361 33.178 31.823 -0.009 0.000 0.991 150 V HN 0.683 nan 8.190 nan 0.000 0.427 151 L N 5.095 126.319 121.223 0.002 0.000 2.362 151 L HA 0.702 5.042 4.340 0.001 0.000 0.271 151 L C -0.333 176.530 176.870 -0.011 0.000 1.002 151 L CA -0.729 54.109 54.840 -0.003 0.000 0.818 151 L CB 2.273 44.328 42.059 -0.007 0.000 1.298 151 L HN 0.704 nan 8.230 nan 0.000 0.420 152 K N 2.145 122.536 120.400 -0.015 0.000 2.324 152 K HA 0.691 5.011 4.320 0.001 0.000 0.253 152 K C -1.102 175.466 176.600 -0.053 0.000 0.932 152 K CA -0.627 55.646 56.287 -0.024 0.000 0.799 152 K CB 2.225 34.721 32.500 -0.006 0.000 1.154 152 K HN 0.404 nan 8.250 nan 0.000 0.425 153 I N 2.658 123.164 120.570 -0.107 0.000 2.352 153 I HA 0.377 4.548 4.170 0.001 0.000 0.290 153 I C 0.399 176.463 176.117 -0.089 0.000 1.036 153 I CA -0.000 61.191 61.300 -0.182 0.000 1.336 153 I CB 1.183 38.859 38.000 -0.540 0.000 1.407 153 I HN 0.981 nan 8.210 nan 0.000 0.497 154 G N 3.924 112.688 108.800 -0.060 0.000 2.815 154 G HA2 0.220 4.180 3.960 0.001 0.000 0.305 154 G HA3 0.220 4.180 3.960 0.001 0.000 0.305 154 G C 0.064 174.921 174.900 -0.071 0.000 1.277 154 G CA -0.192 44.880 45.100 -0.046 0.000 0.795 154 G HN 0.431 nan 8.290 nan 0.000 0.528 155 E N -0.675 119.436 120.200 -0.149 0.000 2.072 155 E HA -0.066 4.284 4.350 0.001 0.000 0.191 155 E C 1.302 177.776 176.600 -0.210 0.000 0.985 155 E CA 1.607 57.855 56.400 -0.254 0.000 0.801 155 E CB 0.009 29.442 29.700 -0.445 0.000 0.750 155 E HN 0.437 nan 8.360 nan 0.000 0.452 156 H N -1.298 117.775 119.070 0.005 0.000 2.674 156 H HA 0.285 4.842 4.556 0.001 0.000 0.274 156 H C -0.218 175.114 175.328 0.006 0.000 1.121 156 H CA 0.656 56.709 56.048 0.007 0.000 1.132 156 H CB -0.076 29.691 29.762 0.007 0.000 1.606 156 H HN 0.124 nan 8.280 nan 0.000 0.558 157 T N -0.914 113.681 114.554 0.067 0.000 2.893 157 T HA 0.448 4.798 4.350 0.001 0.000 0.291 157 T C -3.113 171.593 174.700 0.010 0.000 1.028 157 T CA -2.375 59.748 62.100 0.037 0.000 0.995 157 T CB 3.231 72.112 68.868 0.020 0.000 1.051 157 T HN -0.183 nan 8.240 nan 0.000 0.470 158 P HA 0.219 nan 4.420 nan 0.000 0.271 158 P C 0.236 177.557 177.300 0.034 0.000 1.220 158 P CA -0.190 62.920 63.100 0.017 0.000 0.768 158 P CB 0.624 32.326 31.700 0.003 0.000 0.848 159 S N 2.150 117.872 115.700 0.037 0.000 2.614 159 S HA 0.357 4.827 4.470 0.001 0.000 0.265 159 S C 1.638 176.254 174.600 0.027 0.000 1.303 159 S CA -0.031 58.192 58.200 0.039 0.000 1.000 159 S CB 0.532 63.754 63.200 0.038 0.000 0.935 159 S HN 0.498 nan 8.310 nan 0.000 0.551 160 A N 1.133 123.968 122.820 0.025 0.000 1.917 160 A HA -0.104 4.216 4.320 0.001 0.000 0.219 160 A C 2.066 179.660 177.584 0.016 0.000 1.182 160 A CA 1.858 53.907 52.037 0.019 0.000 0.633 160 A CB -1.161 17.849 19.000 0.017 0.000 0.819 160 A HN 0.989 nan 8.150 nan 0.000 0.448 161 L N -0.292 120.941 121.223 0.017 0.000 1.989 161 L HA -0.096 4.244 4.340 0.001 0.000 0.211 161 L C 2.705 179.585 176.870 0.018 0.000 1.071 161 L CA 2.467 57.317 54.840 0.017 0.000 0.749 161 L CB -0.907 41.163 42.059 0.017 0.000 0.890 161 L HN 0.350 nan 8.230 nan 0.000 0.431 162 A N -0.351 122.481 122.820 0.019 0.000 1.902 162 A HA -0.187 4.134 4.320 0.001 0.000 0.217 162 A C 2.267 179.859 177.584 0.013 0.000 1.181 162 A CA 2.147 54.194 52.037 0.018 0.000 0.623 162 A CB -0.924 18.087 19.000 0.018 0.000 0.818 162 A HN 0.545 nan 8.150 nan 0.000 0.443 163 I N -0.965 119.610 120.570 0.009 0.000 2.142 163 I HA -0.311 3.860 4.170 0.001 0.000 0.240 163 I C 2.755 178.870 176.117 -0.004 0.000 1.078 163 I CA 1.998 63.298 61.300 -0.001 0.000 1.343 163 I CB -0.324 37.674 38.000 -0.004 0.000 1.046 163 I HN 0.484 nan 8.210 nan 0.000 0.405 164 M N 0.616 120.217 119.600 0.003 0.000 2.065 164 M HA -0.273 4.208 4.480 0.001 0.000 0.259 164 M C 2.276 178.580 176.300 0.006 0.000 1.069 164 M CA 2.156 57.458 55.300 0.004 0.000 1.110 164 M CB -0.175 32.432 32.600 0.011 0.000 1.328 164 M HN 0.135 nan 8.290 nan 0.000 0.405 165 E N 0.788 120.996 120.200 0.014 0.000 2.072 165 E HA -0.163 4.187 4.350 0.001 0.000 0.191 165 E C 1.521 178.134 176.600 0.022 0.000 0.985 165 E CA 1.902 58.316 56.400 0.022 0.000 0.801 165 E CB -0.455 29.263 29.700 0.030 0.000 0.750 165 E HN 0.584 nan 8.360 nan 0.000 0.452 166 N N 0.124 118.837 118.700 0.022 0.000 2.188 166 N HA -0.107 4.633 4.740 0.001 0.000 0.184 166 N C 1.697 177.201 175.510 -0.011 0.000 1.018 166 N CA 1.215 54.284 53.050 0.032 0.000 0.858 166 N CB -0.203 38.306 38.487 0.035 0.000 0.989 166 N HN 0.289 nan 8.380 nan 0.000 0.426 167 A N 1.627 124.424 122.820 -0.039 0.000 1.883 167 A HA -0.209 4.112 4.320 0.001 0.000 0.217 167 A C 2.122 179.629 177.584 -0.128 0.000 1.186 167 A CA 1.787 53.771 52.037 -0.088 0.000 0.624 167 A CB -0.866 18.091 19.000 -0.073 0.000 0.822 167 A HN 0.317 nan 8.150 nan 0.000 0.444 168 N N -0.576 118.073 118.700 -0.086 0.000 2.120 168 N HA -0.126 4.615 4.740 0.001 0.000 0.188 168 N C 1.527 176.910 175.510 -0.213 0.000 1.024 168 N CA 1.569 54.549 53.050 -0.116 0.000 0.852 168 N CB -0.288 38.205 38.487 0.010 0.000 1.003 168 N HN 0.152 nan 8.380 nan 0.000 0.424 169 V N 0.303 120.145 119.914 -0.120 0.000 2.427 169 V HA -0.087 4.034 4.120 0.001 0.000 0.248 169 V C 2.054 177.930 176.094 -0.362 0.000 1.051 169 V CA 1.176 63.391 62.300 -0.142 0.000 1.048 169 V CB -0.341 31.528 31.823 0.076 0.000 0.666 169 V HN 0.346 nan 8.190 nan 0.000 0.456 170 L N -0.025 121.029 121.223 -0.281 0.000 2.042 170 L HA -0.163 4.178 4.340 0.001 0.000 0.210 170 L C 2.691 179.396 176.870 -0.275 0.000 1.076 170 L CA 1.790 56.461 54.840 -0.281 0.000 0.749 170 L CB -0.739 41.234 42.059 -0.143 0.000 0.893 170 L HN 0.414 nan 8.230 nan 0.000 0.432 171 A N -0.630 121.957 122.820 -0.389 0.000 1.930 171 A HA -0.140 4.180 4.320 0.001 0.000 0.217 171 A C 2.367 179.631 177.584 -0.533 0.000 1.175 171 A CA 0.979 52.708 52.037 -0.513 0.000 0.627 171 A CB -0.320 18.221 19.000 -0.766 0.000 0.815 171 A HN 0.209 nan 8.150 nan 0.000 0.443 172 R N -1.134 119.049 120.500 -0.529 0.000 2.073 172 R HA -0.175 4.165 4.340 0.001 0.000 0.234 172 R C 2.112 178.254 176.300 -0.263 0.000 1.134 172 R CA 1.910 57.841 56.100 -0.281 0.000 0.952 172 R CB -1.250 28.939 30.300 -0.185 0.000 0.850 172 R HN 0.794 nan 8.270 nan 0.000 0.433 173 Y N 0.956 120.924 120.300 -0.554 0.000 2.181 173 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 173 Y C 2.164 177.880 175.900 -0.307 0.000 1.146 173 Y CA 1.476 59.220 58.100 -0.594 0.000 1.164 173 Y CB -0.560 37.131 38.460 -1.282 0.000 0.982 173 Y HN 0.044 nan 8.280 nan 0.000 0.515 174 A N -0.319 122.043 122.820 -0.762 0.000 1.933 174 A HA -0.191 4.129 4.320 0.001 0.000 0.218 174 A C 2.528 179.903 177.584 -0.348 0.000 1.175 174 A CA 1.944 53.587 52.037 -0.657 0.000 0.628 174 A CB -1.456 17.325 19.000 -0.366 0.000 0.814 174 A HN 0.574 nan 8.150 nan 0.000 0.444 175 S N -0.356 115.207 115.700 -0.228 0.000 2.356 175 S HA -0.127 4.343 4.470 0.001 0.000 0.223 175 S C 1.916 176.466 174.600 -0.083 0.000 1.032 175 S CA 1.475 59.621 58.200 -0.090 0.000 1.005 175 S CB -0.518 62.672 63.200 -0.016 0.000 0.867 175 S HN 0.482 nan 8.310 nan 0.000 0.449 176 I N 1.003 121.508 120.570 -0.109 0.000 2.179 176 I HA -0.229 3.941 4.170 0.001 0.000 0.242 176 I C 2.629 178.707 176.117 -0.065 0.000 1.088 176 I CA 0.993 62.256 61.300 -0.061 0.000 1.357 176 I CB -0.608 37.373 38.000 -0.030 0.000 1.051 176 I HN 0.413 nan 8.210 nan 0.000 0.409 177 C N 0.367 119.576 119.300 -0.152 0.000 2.393 177 C HA -0.213 4.248 4.460 0.001 0.000 0.276 177 C C 2.872 177.829 174.990 -0.055 0.000 1.215 177 C CA 1.061 60.010 59.018 -0.116 0.000 1.743 177 C CB -1.161 26.421 27.740 -0.263 0.000 2.044 177 C HN 0.524 nan 8.230 nan 0.000 0.464 178 Q N -0.291 119.468 119.800 -0.067 0.000 2.167 178 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 178 Q C 2.286 178.287 176.000 0.002 0.000 0.970 178 Q CA 0.995 56.793 55.803 -0.009 0.000 0.855 178 Q CB -0.249 28.498 28.738 0.016 0.000 0.911 178 Q HN 0.680 nan 8.270 nan 0.000 0.438 179 Q N 0.308 120.105 119.800 -0.004 0.000 2.291 179 Q HA -0.085 4.256 4.340 0.001 0.000 0.205 179 Q C 0.438 176.443 176.000 0.009 0.000 0.970 179 Q CA 1.047 56.852 55.803 0.003 0.000 0.876 179 Q CB -0.016 28.725 28.738 0.005 0.000 0.935 179 Q HN 0.421 nan 8.270 nan 0.000 0.455 180 N N -1.137 117.571 118.700 0.015 0.000 2.204 180 N HA 0.212 4.952 4.740 0.001 0.000 0.219 180 N C 0.328 175.860 175.510 0.036 0.000 1.151 180 N CA 0.480 53.546 53.050 0.027 0.000 0.867 180 N CB 1.277 39.787 38.487 0.038 0.000 1.043 180 N HN 0.229 nan 8.380 nan 0.000 0.516 181 G N 0.780 109.599 108.800 0.032 0.000 2.160 181 G HA2 -0.235 3.726 3.960 0.001 0.000 0.251 181 G HA3 -0.235 3.726 3.960 0.001 0.000 0.251 181 G C -0.251 174.684 174.900 0.059 0.000 1.008 181 G CA -0.140 44.985 45.100 0.042 0.000 0.724 181 G HN 0.229 nan 8.290 nan 0.000 0.514 182 I N 1.045 121.649 120.570 0.057 0.000 2.339 182 I HA 0.278 4.448 4.170 0.001 0.000 0.290 182 I C 0.942 177.099 176.117 0.065 0.000 0.994 182 I CA -0.917 60.428 61.300 0.075 0.000 1.191 182 I CB 1.566 39.615 38.000 0.080 0.000 1.343 182 I HN -0.144 nan 8.210 nan 0.000 0.458 183 V N 9.603 129.582 119.914 0.108 0.000 2.450 183 V HA 0.073 4.194 4.120 0.001 0.000 0.281 183 V C -1.843 174.309 176.094 0.097 0.000 1.019 183 V CA -0.886 61.468 62.300 0.090 0.000 1.062 183 V CB 0.269 32.141 31.823 0.081 0.000 0.979 183 V HN 0.568 nan 8.190 nan 0.000 0.477 184 P HA 0.333 nan 4.420 nan 0.000 0.287 184 P C -0.420 176.945 177.300 0.108 0.000 1.281 184 P CA -0.290 62.795 63.100 -0.025 0.000 0.781 184 P CB 0.876 32.324 31.700 -0.421 0.000 0.903 185 I N 3.777 124.503 120.570 0.259 0.000 2.396 185 I HA 0.105 4.275 4.170 0.001 0.000 0.289 185 I C 0.511 176.782 176.117 0.257 0.000 1.056 185 I CA -0.649 60.764 61.300 0.188 0.000 1.365 185 I CB 0.954 39.061 38.000 0.179 0.000 1.407 185 I HN 0.032 nan 8.210 nan 0.000 0.509 186 V N 6.954 126.950 119.914 0.136 0.000 2.368 186 V HA 0.118 4.239 4.120 0.001 0.000 0.266 186 V C 0.416 176.538 176.094 0.048 0.000 1.045 186 V CA -0.288 62.078 62.300 0.110 0.000 0.899 186 V CB 0.968 32.777 31.823 -0.024 0.000 1.006 186 V HN 0.719 nan 8.190 nan 0.000 0.470 187 E N 8.126 128.369 120.200 0.073 0.000 2.376 187 E HA 0.350 4.700 4.350 0.001 0.000 0.236 187 E C -2.599 174.025 176.600 0.039 0.000 0.962 187 E CA -1.944 54.485 56.400 0.048 0.000 0.768 187 E CB 1.492 31.230 29.700 0.063 0.000 1.236 187 E HN 0.451 nan 8.360 nan 0.000 0.431 188 P HA 0.178 nan 4.420 nan 0.000 0.238 188 P C -0.920 176.386 177.300 0.011 0.000 1.758 188 P CA -0.305 62.797 63.100 0.003 0.000 1.142 188 P CB 0.382 32.064 31.700 -0.031 0.000 1.722 189 E N 3.842 124.055 120.200 0.021 0.000 2.129 189 E HA 0.205 4.555 4.350 0.001 0.000 0.283 189 E C -0.515 176.097 176.600 0.019 0.000 1.080 189 E CA -0.564 55.853 56.400 0.028 0.000 0.867 189 E CB 0.189 29.908 29.700 0.031 0.000 1.056 189 E HN 0.382 nan 8.360 nan 0.000 0.404 190 I N 6.460 127.041 120.570 0.018 0.000 2.301 190 I HA 0.109 4.279 4.170 0.001 0.000 0.292 190 I C 0.174 176.298 176.117 0.012 0.000 1.046 190 I CA -0.451 60.851 61.300 0.003 0.000 1.282 190 I CB 0.593 38.588 38.000 -0.008 0.000 1.409 190 I HN 0.426 nan 8.210 nan 0.000 0.484 191 L N 8.966 130.195 121.223 0.009 0.000 2.490 191 L HA 0.126 4.467 4.340 0.001 0.000 0.274 191 L C -1.092 175.799 176.870 0.035 0.000 1.201 191 L CA -1.168 53.687 54.840 0.025 0.000 0.869 191 L CB 0.135 42.211 42.059 0.029 0.000 1.123 191 L HN 0.471 nan 8.230 nan 0.000 0.484 192 P HA -0.029 nan 4.420 nan 0.000 0.253 192 P C -0.122 177.131 177.300 -0.079 0.000 1.281 192 P CA 0.052 63.078 63.100 -0.123 0.000 0.792 192 P CB -0.048 31.366 31.700 -0.477 0.000 1.193 193 D N 0.489 120.926 120.400 0.063 0.000 2.390 193 D HA 0.413 5.054 4.640 0.001 0.000 0.249 193 D C 0.891 177.272 176.300 0.135 0.000 1.144 193 D CA 1.191 55.241 54.000 0.083 0.000 0.880 193 D CB 0.202 41.045 40.800 0.071 0.000 1.182 193 D HN 0.255 nan 8.370 nan 0.000 0.451 194 G N 3.350 112.187 108.800 0.062 0.000 2.384 194 G HA2 -0.050 3.910 3.960 0.001 0.000 0.668 194 G HA3 -0.050 3.910 3.960 0.001 0.000 0.668 194 G C -0.355 174.506 174.900 -0.064 0.000 1.280 194 G CA -0.070 45.069 45.100 0.066 0.000 0.992 194 G HN 0.579 nan 8.290 nan 0.000 0.512 195 D N -0.728 119.658 120.400 -0.023 0.000 2.463 195 D HA 0.114 4.754 4.640 0.001 0.000 0.224 195 D C 0.948 177.205 176.300 -0.072 0.000 1.174 195 D CA 0.196 54.151 54.000 -0.073 0.000 0.829 195 D CB -0.707 40.077 40.800 -0.026 0.000 0.993 195 D HN 0.859 nan 8.370 nan 0.000 0.497 196 H N 0.156 119.225 119.070 -0.001 0.000 2.771 196 H HA 0.268 4.824 4.556 0.001 0.000 0.364 196 H C 0.046 175.386 175.328 0.021 0.000 1.133 196 H CA -0.232 55.818 56.048 0.003 0.000 1.423 196 H CB 0.708 30.465 29.762 -0.007 0.000 1.425 196 H HN 0.069 nan 8.280 nan 0.000 0.606 197 D N 1.714 122.178 120.400 0.108 0.000 2.451 197 D HA -0.042 4.599 4.640 0.001 0.000 0.259 197 D C 1.375 177.712 176.300 0.062 0.000 1.201 197 D CA -0.842 53.221 54.000 0.106 0.000 1.028 197 D CB 0.869 41.767 40.800 0.165 0.000 1.095 197 D HN 0.450 nan 8.370 nan 0.000 0.539 198 L N -0.064 121.103 121.223 -0.093 0.000 2.046 198 L HA -0.126 4.215 4.340 0.001 0.000 0.208 198 L C 2.161 178.993 176.870 -0.063 0.000 1.077 198 L CA 1.884 56.557 54.840 -0.277 0.000 0.747 198 L CB -0.641 40.934 42.059 -0.807 0.000 0.896 198 L HN 0.405 nan 8.230 nan 0.000 0.432 199 K N -0.860 119.549 120.400 0.015 0.000 2.032 199 K HA -0.263 4.057 4.320 0.001 0.000 0.209 199 K C 2.300 178.951 176.600 0.085 0.000 1.048 199 K CA 1.844 58.165 56.287 0.057 0.000 0.927 199 K CB -0.245 32.292 32.500 0.062 0.000 0.712 199 K HN 0.203 nan 8.250 nan 0.000 0.441 200 R N 1.031 121.582 120.500 0.086 0.000 2.081 200 R HA -0.138 4.202 4.340 0.001 0.000 0.235 200 R C 2.409 178.766 176.300 0.095 0.000 1.131 200 R CA 1.733 57.885 56.100 0.087 0.000 0.960 200 R CB -0.973 29.378 30.300 0.085 0.000 0.856 200 R HN 0.331 nan 8.270 nan 0.000 0.436 201 C N 0.394 119.756 119.300 0.103 0.000 2.429 201 C HA -0.082 4.379 4.460 0.001 0.000 0.277 201 C C 2.694 177.715 174.990 0.051 0.000 1.262 201 C CA 1.395 60.445 59.018 0.053 0.000 1.733 201 C CB -0.940 26.862 27.740 0.104 0.000 2.010 201 C HN 0.693 nan 8.230 nan 0.000 0.483 202 Q N -1.465 118.373 119.800 0.062 0.000 2.096 202 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 202 Q C 2.079 178.131 176.000 0.087 0.000 0.982 202 Q CA 2.273 58.114 55.803 0.063 0.000 0.850 202 Q CB -0.485 28.288 28.738 0.058 0.000 0.901 202 Q HN 0.879 nan 8.270 nan 0.000 0.422 203 Y N 0.120 120.422 120.300 0.003 0.000 2.145 203 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 203 Y C 2.032 177.930 175.900 -0.003 0.000 1.145 203 Y CA 1.707 59.810 58.100 0.005 0.000 1.148 203 Y CB -0.229 38.234 38.460 0.006 0.000 0.981 203 Y HN -0.060 nan 8.280 nan 0.000 0.507 204 V N -0.494 119.493 119.914 0.121 0.000 2.295 204 V HA -0.336 3.785 4.120 0.001 0.000 0.246 204 V C 2.257 178.327 176.094 -0.040 0.000 1.049 204 V CA 2.401 64.714 62.300 0.021 0.000 1.024 204 V CB -1.200 30.630 31.823 0.012 0.000 0.648 204 V HN 0.482 nan 8.190 nan 0.000 0.447 205 T N -0.290 114.253 114.554 -0.019 0.000 2.665 205 T HA -0.255 4.096 4.350 0.001 0.000 0.268 205 T C 1.816 176.496 174.700 -0.034 0.000 1.035 205 T CA 1.935 64.027 62.100 -0.014 0.000 1.151 205 T CB -0.301 68.575 68.868 0.013 0.000 0.862 205 T HN 0.598 nan 8.240 nan 0.000 0.438 206 E N 0.435 120.597 120.200 -0.062 0.000 2.077 206 E HA -0.141 4.210 4.350 0.001 0.000 0.193 206 E C 2.419 178.948 176.600 -0.118 0.000 0.989 206 E CA 0.806 57.156 56.400 -0.084 0.000 0.800 206 E CB 0.024 29.656 29.700 -0.112 0.000 0.746 206 E HN 0.231 nan 8.360 nan 0.000 0.452 207 K N 0.402 120.686 120.400 -0.193 0.000 2.062 207 K HA -0.056 4.264 4.320 0.001 0.000 0.205 207 K C 2.214 178.766 176.600 -0.079 0.000 1.051 207 K CA 0.588 56.775 56.287 -0.167 0.000 0.941 207 K CB -0.636 31.729 32.500 -0.224 0.000 0.719 207 K HN 0.049 nan 8.250 nan 0.000 0.440 208 V N 1.952 121.830 119.914 -0.061 0.000 2.307 208 V HA -0.195 3.925 4.120 0.001 0.000 0.245 208 V C 2.445 178.519 176.094 -0.033 0.000 1.045 208 V CA 1.441 63.717 62.300 -0.040 0.000 1.024 208 V CB -0.464 31.340 31.823 -0.032 0.000 0.651 208 V HN 0.163 nan 8.190 nan 0.000 0.449 209 L N 0.018 121.236 121.223 -0.009 0.000 2.083 209 L HA -0.142 4.199 4.340 0.001 0.000 0.209 209 L C 2.745 179.679 176.870 0.106 0.000 1.083 209 L CA 1.434 56.304 54.840 0.050 0.000 0.752 209 L CB -0.856 41.256 42.059 0.089 0.000 0.899 209 L HN 0.369 nan 8.230 nan 0.000 0.433 210 A N 0.295 123.147 122.820 0.053 0.000 1.883 210 A HA -0.207 4.114 4.320 0.001 0.000 0.217 210 A C 2.543 180.150 177.584 0.039 0.000 1.186 210 A CA 1.909 53.982 52.037 0.059 0.000 0.624 210 A CB -0.699 18.308 19.000 0.010 0.000 0.822 210 A HN 0.405 nan 8.150 nan 0.000 0.444 211 A N -0.735 122.082 122.820 -0.004 0.000 1.930 211 A HA 0.049 4.369 4.320 0.001 0.000 0.217 211 A C 2.230 179.779 177.584 -0.058 0.000 1.175 211 A CA 1.633 53.657 52.037 -0.021 0.000 0.627 211 A CB -0.902 18.082 19.000 -0.027 0.000 0.815 211 A HN 0.369 nan 8.150 nan 0.000 0.443 212 V N -1.325 118.521 119.914 -0.113 0.000 2.255 212 V HA -0.309 3.812 4.120 0.001 0.000 0.247 212 V C 2.388 178.263 176.094 -0.366 0.000 1.051 212 V CA 2.208 64.349 62.300 -0.266 0.000 1.018 212 V CB -1.006 30.602 31.823 -0.358 0.000 0.641 212 V HN 0.680 nan 8.190 nan 0.000 0.445 213 Y N 0.044 120.324 120.300 -0.034 0.000 2.314 213 Y HA -0.132 4.418 4.550 0.001 0.000 0.293 213 Y C 2.392 178.285 175.900 -0.012 0.000 1.129 213 Y CA 1.555 59.639 58.100 -0.026 0.000 1.201 213 Y CB -0.393 38.052 38.460 -0.024 0.000 0.999 213 Y HN 0.151 nan 8.280 nan 0.000 0.541 214 K N 0.884 121.328 120.400 0.074 0.000 2.026 214 K HA -0.117 4.203 4.320 0.001 0.000 0.208 214 K C 2.203 178.820 176.600 0.028 0.000 1.048 214 K CA 1.493 57.809 56.287 0.049 0.000 0.929 214 K CB -0.713 31.807 32.500 0.033 0.000 0.713 214 K HN 0.169 nan 8.250 nan 0.000 0.439 215 A N 0.688 123.505 122.820 -0.005 0.000 1.902 215 A HA -0.104 4.216 4.320 0.001 0.000 0.217 215 A C 2.248 179.846 177.584 0.024 0.000 1.181 215 A CA 1.683 53.729 52.037 0.016 0.000 0.623 215 A CB -0.729 18.231 19.000 -0.067 0.000 0.818 215 A HN 0.324 nan 8.150 nan 0.000 0.443 216 L N -0.626 120.561 121.223 -0.060 0.000 2.131 216 L HA -0.141 4.199 4.340 0.001 0.000 0.210 216 L C 2.894 179.785 176.870 0.035 0.000 1.092 216 L CA 1.418 56.232 54.840 -0.043 0.000 0.759 216 L CB -0.476 41.535 42.059 -0.079 0.000 0.903 216 L HN 0.535 nan 8.230 nan 0.000 0.435 217 S N -0.082 115.650 115.700 0.053 0.000 2.355 217 S HA -0.187 4.283 4.470 0.001 0.000 0.222 217 S C 1.633 176.220 174.600 -0.022 0.000 1.031 217 S CA 1.455 59.687 58.200 0.054 0.000 0.993 217 S CB -0.166 63.075 63.200 0.069 0.000 0.859 217 S HN 0.382 nan 8.310 nan 0.000 0.453 218 D N 0.681 121.057 120.400 -0.039 0.000 2.149 218 D HA -0.099 4.542 4.640 0.001 0.000 0.198 218 D C 1.401 177.430 176.300 -0.453 0.000 0.990 218 D CA 1.199 55.103 54.000 -0.160 0.000 0.839 218 D CB -0.523 40.234 40.800 -0.070 0.000 0.948 218 D HN 0.633 nan 8.370 nan 0.000 0.460 219 H N -0.298 118.565 119.070 -0.345 0.000 2.526 219 H HA 0.039 4.595 4.556 0.001 0.000 0.274 219 H C 0.021 175.178 175.328 -0.285 0.000 0.999 219 H CA 0.226 56.068 56.048 -0.344 0.000 1.157 219 H CB 0.172 29.835 29.762 -0.163 0.000 1.407 219 H HN 0.299 nan 8.280 nan 0.000 0.568 220 H N -0.851 118.283 119.070 0.108 0.000 2.839 220 H HA -0.143 4.414 4.556 0.001 0.000 0.298 220 H C 0.177 175.563 175.328 0.096 0.000 1.224 220 H CA 0.315 56.414 56.048 0.086 0.000 1.144 220 H CB -2.182 27.620 29.762 0.066 0.000 1.372 220 H HN 0.262 nan 8.280 nan 0.000 0.408 221 I N 0.834 121.490 120.570 0.143 0.000 2.556 221 I HA -0.060 4.111 4.170 0.001 0.000 0.284 221 I C 1.202 177.423 176.117 0.173 0.000 1.114 221 I CA -0.321 61.049 61.300 0.118 0.000 1.418 221 I CB -0.328 37.692 38.000 0.034 0.000 1.394 221 I HN 0.143 nan 8.210 nan 0.000 0.552 222 Y N 6.704 127.030 120.300 0.042 0.000 2.585 222 Y HA 0.208 4.758 4.550 0.001 0.000 0.354 222 Y C 0.843 176.767 175.900 0.040 0.000 1.024 222 Y CA -0.099 58.027 58.100 0.043 0.000 1.321 222 Y CB 0.530 39.010 38.460 0.032 0.000 1.151 222 Y HN 0.517 nan 8.280 nan 0.000 0.525 223 L N 3.493 124.592 121.223 -0.206 0.000 2.083 223 L HA -0.185 4.156 4.340 0.001 0.000 0.209 223 L C 1.643 178.319 176.870 -0.323 0.000 1.083 223 L CA 1.391 56.127 54.840 -0.172 0.000 0.752 223 L CB -0.176 41.849 42.059 -0.057 0.000 0.899 223 L HN 0.561 nan 8.230 nan 0.000 0.433 224 E N 0.299 120.107 120.200 -0.653 0.000 2.204 224 E HA -0.134 4.217 4.350 0.001 0.000 0.195 224 E C 1.754 178.119 176.600 -0.391 0.000 0.990 224 E CA 1.106 57.176 56.400 -0.550 0.000 0.821 224 E CB -0.258 29.084 29.700 -0.596 0.000 0.750 224 E HN 0.427 nan 8.360 nan 0.000 0.477 225 G N 0.605 109.153 108.800 -0.420 0.000 3.518 225 G HA2 0.127 4.087 3.960 0.001 0.000 0.273 225 G HA3 0.127 4.087 3.960 0.001 0.000 0.273 225 G C -0.069 174.806 174.900 -0.041 0.000 1.199 225 G CA 0.253 45.338 45.100 -0.025 0.000 0.899 225 G HN 0.224 nan 8.290 nan 0.000 0.533 226 T N -2.106 112.385 114.554 -0.106 0.000 2.901 226 T HA 0.771 5.121 4.350 0.001 0.000 0.293 226 T C -0.729 173.911 174.700 -0.101 0.000 1.084 226 T CA -0.827 61.229 62.100 -0.073 0.000 1.008 226 T CB 2.297 71.140 68.868 -0.043 0.000 1.170 226 T HN -0.042 nan 8.240 nan 0.000 0.509 227 L N 0.887 122.059 121.223 -0.084 0.000 2.333 227 L HA 0.750 5.090 4.340 0.001 0.000 0.263 227 L C -1.268 175.551 176.870 -0.084 0.000 1.014 227 L CA -1.393 53.374 54.840 -0.122 0.000 0.820 227 L CB 2.137 44.093 42.059 -0.172 0.000 1.352 227 L HN 0.613 nan 8.230 nan 0.000 0.421 228 L N 1.962 123.104 121.223 -0.135 0.000 2.322 228 L HA 0.465 4.805 4.340 0.001 0.000 0.281 228 L C -0.543 176.216 176.870 -0.184 0.000 1.014 228 L CA -0.100 54.664 54.840 -0.127 0.000 0.815 228 L CB 1.329 43.309 42.059 -0.131 0.000 1.247 228 L HN 0.531 nan 8.230 nan 0.000 0.421 229 K N 6.864 127.198 120.400 -0.109 0.000 2.562 229 K HA 0.543 4.863 4.320 0.001 0.000 0.206 229 K C -2.763 173.814 176.600 -0.039 0.000 1.033 229 K CA -1.548 54.689 56.287 -0.084 0.000 1.029 229 K CB 0.938 33.433 32.500 -0.008 0.000 1.393 229 K HN 0.399 nan 8.250 nan 0.000 0.539 230 P HA 0.282 nan 4.420 nan 0.000 0.287 230 P C -1.037 176.367 177.300 0.173 0.000 1.292 230 P CA -0.780 62.344 63.100 0.039 0.000 0.879 230 P CB 1.067 32.776 31.700 0.015 0.000 1.214 231 N N -0.350 118.447 118.700 0.163 0.000 2.453 231 N HA 0.170 4.911 4.740 0.001 0.000 0.253 231 N C 0.430 176.096 175.510 0.259 0.000 1.252 231 N CA -0.240 52.929 53.050 0.198 0.000 0.917 231 N CB 0.042 38.594 38.487 0.109 0.000 1.117 231 N HN 0.364 nan 8.380 nan 0.000 0.442 232 M N 1.039 120.754 119.600 0.192 0.000 2.250 232 M HA 0.031 4.512 4.480 0.001 0.000 0.325 232 M C -0.334 175.986 176.300 0.033 0.000 1.084 232 M CA -0.179 55.138 55.300 0.027 0.000 1.161 232 M CB 0.516 33.035 32.600 -0.134 0.000 1.481 232 M HN 0.167 nan 8.290 nan 0.000 0.449 233 V N 2.445 122.365 119.914 0.010 0.000 2.415 233 V HA 0.234 4.354 4.120 0.001 0.000 0.267 233 V C 0.467 176.528 176.094 -0.055 0.000 1.042 233 V CA -0.068 62.229 62.300 -0.004 0.000 1.000 233 V CB -0.103 31.722 31.823 0.004 0.000 1.015 233 V HN 0.999 nan 8.190 nan 0.000 0.478 234 T N 4.328 118.846 114.554 -0.061 0.000 2.883 234 T HA 0.649 4.999 4.350 0.001 0.000 0.296 234 T C -2.966 171.648 174.700 -0.143 0.000 1.117 234 T CA -2.154 59.877 62.100 -0.114 0.000 1.006 234 T CB 2.581 71.413 68.868 -0.060 0.000 1.191 234 T HN 0.370 nan 8.240 nan 0.000 0.508 235 P HA 0.262 nan 4.420 nan 0.000 0.271 235 P C 0.618 177.728 177.300 -0.318 0.000 1.233 235 P CA 0.021 63.009 63.100 -0.186 0.000 0.789 235 P CB 0.004 31.701 31.700 -0.004 0.000 0.951 236 G N 0.156 108.511 108.800 -0.743 0.000 2.554 236 G HA2 -0.037 3.923 3.960 0.001 0.000 0.238 236 G HA3 -0.037 3.923 3.960 0.001 0.000 0.238 236 G C 0.878 175.593 174.900 -0.308 0.000 1.259 236 G CA -0.157 44.469 45.100 -0.790 0.000 0.843 236 G HN 0.563 nan 8.290 nan 0.000 0.582 237 H N 1.406 120.408 119.070 -0.113 0.000 2.518 237 H HA -0.029 4.528 4.556 0.001 0.000 0.289 237 H C 2.350 177.648 175.328 -0.049 0.000 1.051 237 H CA 1.093 57.113 56.048 -0.047 0.000 1.280 237 H CB 0.048 29.804 29.762 -0.011 0.000 1.380 237 H HN 0.511 nan 8.280 nan 0.000 0.566 238 A N -0.095 122.739 122.820 0.023 0.000 2.308 238 A HA 0.072 4.393 4.320 0.001 0.000 0.217 238 A C 1.130 178.691 177.584 -0.038 0.000 1.216 238 A CA -0.251 51.776 52.037 -0.015 0.000 0.864 238 A CB -0.261 18.724 19.000 -0.025 0.000 0.902 238 A HN 0.367 nan 8.150 nan 0.000 0.499 239 C N 1.705 120.973 119.300 -0.054 0.000 2.653 239 C HA 0.349 4.809 4.460 0.001 0.000 0.421 239 C C 2.147 177.142 174.990 0.009 0.000 1.334 239 C CA 0.854 59.855 59.018 -0.029 0.000 1.885 239 C CB -0.157 27.562 27.740 -0.034 0.000 2.645 239 C HN 0.626 nan 8.230 nan 0.000 0.601 240 T N 1.774 116.328 114.554 -0.001 0.000 3.065 240 T HA 0.062 4.413 4.350 0.001 0.000 0.252 240 T C 0.629 175.315 174.700 -0.023 0.000 1.099 240 T CA 0.264 62.361 62.100 -0.006 0.000 1.063 240 T CB -0.151 68.708 68.868 -0.014 0.000 0.948 240 T HN 0.848 nan 8.240 nan 0.000 0.506 241 Q N 2.022 121.804 119.800 -0.030 0.000 2.289 241 Q HA 0.152 4.492 4.340 0.001 0.000 0.273 241 Q C -0.136 175.732 176.000 -0.220 0.000 1.029 241 Q CA -0.283 55.426 55.803 -0.156 0.000 0.896 241 Q CB 0.557 29.188 28.738 -0.178 0.000 1.182 241 Q HN 0.179 nan 8.270 nan 0.000 0.385 242 K N 4.022 124.238 120.400 -0.306 0.000 2.143 242 K HA 0.211 4.532 4.320 0.001 0.000 0.272 242 K C -1.664 174.665 176.600 -0.452 0.000 1.001 242 K CA -0.156 56.001 56.287 -0.216 0.000 0.915 242 K CB 0.576 33.008 32.500 -0.114 0.000 1.047 242 K HN 0.565 nan 8.250 nan 0.000 0.458 243 Y N 0.018 120.297 120.300 -0.036 0.000 2.512 243 Y HA 0.157 4.707 4.550 0.001 0.000 0.348 243 Y C 0.558 176.400 175.900 -0.097 0.000 0.990 243 Y CA -0.688 57.385 58.100 -0.044 0.000 1.033 243 Y CB 1.989 40.434 38.460 -0.025 0.000 1.259 243 Y HN 0.661 nan 8.280 nan 0.000 0.461 244 S N 0.452 116.192 115.700 0.066 0.000 2.624 244 S HA 0.116 4.586 4.470 0.001 0.000 0.263 244 S C 0.698 175.268 174.600 -0.050 0.000 1.287 244 S CA -0.476 57.696 58.200 -0.047 0.000 0.990 244 S CB 0.510 63.718 63.200 0.013 0.000 0.950 244 S HN 0.769 nan 8.310 nan 0.000 0.561 245 H N 0.905 120.018 119.070 0.071 0.000 2.387 245 H HA -0.039 4.518 4.556 0.001 0.000 0.299 245 H C 1.761 177.116 175.328 0.044 0.000 1.090 245 H CA 1.948 58.028 56.048 0.053 0.000 1.332 245 H CB -0.315 29.473 29.762 0.045 0.000 1.386 245 H HN 0.706 nan 8.280 nan 0.000 0.516 246 E N 0.867 121.161 120.200 0.157 0.000 2.150 246 E HA -0.100 4.250 4.350 0.001 0.000 0.193 246 E C 2.189 178.840 176.600 0.084 0.000 0.985 246 E CA 0.673 57.136 56.400 0.105 0.000 0.814 246 E CB -0.038 29.714 29.700 0.087 0.000 0.752 246 E HN 0.581 nan 8.360 nan 0.000 0.466 247 E N 0.003 120.257 120.200 0.089 0.000 2.072 247 E HA -0.117 4.234 4.350 0.001 0.000 0.191 247 E C 2.012 178.634 176.600 0.037 0.000 0.985 247 E CA 0.731 57.184 56.400 0.088 0.000 0.801 247 E CB -0.112 29.689 29.700 0.168 0.000 0.750 247 E HN 0.214 nan 8.360 nan 0.000 0.452 248 I N 1.268 121.855 120.570 0.029 0.000 2.163 248 I HA -0.301 3.869 4.170 0.001 0.000 0.243 248 I C 2.471 178.585 176.117 -0.005 0.000 1.085 248 I CA 1.185 62.477 61.300 -0.013 0.000 1.347 248 I CB -0.258 37.749 38.000 0.012 0.000 1.044 248 I HN 0.083 nan 8.210 nan 0.000 0.408 249 A N 0.021 122.857 122.820 0.027 0.000 1.883 249 A HA -0.288 4.032 4.320 0.001 0.000 0.217 249 A C 2.301 179.910 177.584 0.042 0.000 1.186 249 A CA 2.234 54.286 52.037 0.025 0.000 0.624 249 A CB -0.672 18.358 19.000 0.050 0.000 0.822 249 A HN 0.404 nan 8.150 nan 0.000 0.444 250 M N 0.111 119.740 119.600 0.049 0.000 2.086 250 M HA -0.012 4.468 4.480 0.001 0.000 0.261 250 M C 2.151 178.482 176.300 0.051 0.000 1.067 250 M CA 1.862 57.196 55.300 0.055 0.000 1.116 250 M CB -0.560 32.074 32.600 0.055 0.000 1.348 250 M HN 0.365 nan 8.290 nan 0.000 0.407 251 A N -1.296 121.541 122.820 0.029 0.000 1.930 251 A HA -0.126 4.194 4.320 0.001 0.000 0.217 251 A C 2.169 179.774 177.584 0.035 0.000 1.175 251 A CA 2.199 54.247 52.037 0.019 0.000 0.627 251 A CB -1.323 17.660 19.000 -0.027 0.000 0.815 251 A HN 0.578 nan 8.150 nan 0.000 0.443 252 T N -0.468 114.104 114.554 0.031 0.000 2.701 252 T HA -0.096 4.255 4.350 0.001 0.000 0.263 252 T C 1.895 176.664 174.700 0.116 0.000 1.040 252 T CA 1.582 63.716 62.100 0.057 0.000 1.147 252 T CB -0.446 68.413 68.868 -0.015 0.000 0.865 252 T HN 0.133 nan 8.240 nan 0.000 0.426 253 V N 1.695 121.687 119.914 0.129 0.000 2.358 253 V HA -0.179 3.941 4.120 0.001 0.000 0.246 253 V C 2.806 179.011 176.094 0.184 0.000 1.047 253 V CA 1.956 64.374 62.300 0.197 0.000 1.035 253 V CB -1.170 30.763 31.823 0.184 0.000 0.658 253 V HN 0.543 nan 8.190 nan 0.000 0.452 254 T N 0.565 115.193 114.554 0.124 0.000 2.684 254 T HA -0.208 4.142 4.350 0.001 0.000 0.267 254 T C 2.089 176.849 174.700 0.099 0.000 1.036 254 T CA 1.765 63.928 62.100 0.104 0.000 1.148 254 T CB -0.496 68.418 68.868 0.076 0.000 0.863 254 T HN 0.575 nan 8.240 nan 0.000 0.436 255 A N 1.172 124.041 122.820 0.081 0.000 1.908 255 A HA -0.031 4.290 4.320 0.001 0.000 0.218 255 A C 2.323 179.940 177.584 0.055 0.000 1.181 255 A CA 1.368 53.439 52.037 0.058 0.000 0.627 255 A CB -0.867 18.161 19.000 0.046 0.000 0.818 255 A HN 0.492 nan 8.150 nan 0.000 0.445 256 L N -1.468 119.792 121.223 0.061 0.000 2.072 256 L HA -0.121 4.219 4.340 0.001 0.000 0.205 256 L C 2.781 179.755 176.870 0.173 0.000 1.079 256 L CA 1.265 56.081 54.840 -0.039 0.000 0.752 256 L CB -0.458 41.437 42.059 -0.274 0.000 0.906 256 L HN 0.304 nan 8.230 nan 0.000 0.436 257 R N 0.004 120.712 120.500 0.347 0.000 2.152 257 R HA -0.116 4.225 4.340 0.001 0.000 0.232 257 R C 2.195 178.605 176.300 0.182 0.000 1.117 257 R CA 1.096 57.404 56.100 0.348 0.000 0.981 257 R CB -0.160 30.273 30.300 0.221 0.000 0.870 257 R HN 0.320 nan 8.270 nan 0.000 0.451 258 R N -0.712 119.859 120.500 0.118 0.000 2.297 258 R HA 0.010 4.350 4.340 0.001 0.000 0.197 258 R C 1.307 177.636 176.300 0.049 0.000 0.943 258 R CA 1.420 57.561 56.100 0.067 0.000 1.038 258 R CB 0.482 30.811 30.300 0.047 0.000 0.957 258 R HN 0.325 nan 8.270 nan 0.000 0.484 259 T N -5.185 109.398 114.554 0.049 0.000 3.051 259 T HA 0.167 4.518 4.350 0.001 0.000 0.254 259 T C 0.339 174.997 174.700 -0.070 0.000 0.916 259 T CA -0.305 61.808 62.100 0.022 0.000 0.894 259 T CB 0.398 69.291 68.868 0.042 0.000 1.251 259 T HN -0.181 nan 8.240 nan 0.000 0.517 260 V N 4.458 124.309 119.914 -0.105 0.000 2.348 260 V HA 0.442 4.562 4.120 0.001 0.000 0.270 260 V C -2.565 173.463 176.094 -0.110 0.000 1.037 260 V CA -2.080 59.984 62.300 -0.392 0.000 0.872 260 V CB 0.799 32.276 31.823 -0.577 0.000 1.002 260 V HN 0.236 nan 8.190 nan 0.000 0.464 261 P HA 0.121 nan 4.420 nan 0.000 0.266 261 P C -1.855 175.513 177.300 0.114 0.000 1.195 261 P CA -1.119 61.936 63.100 -0.075 0.000 0.768 261 P CB 0.170 31.784 31.700 -0.143 0.000 0.838 262 P HA -0.216 nan 4.420 nan 0.000 0.218 262 P C 1.081 178.400 177.300 0.030 0.000 1.146 262 P CA 1.519 64.598 63.100 -0.036 0.000 0.813 262 P CB -0.389 31.215 31.700 -0.161 0.000 0.778 263 A N -0.155 122.670 122.820 0.007 0.000 2.024 263 A HA -0.070 4.250 4.320 0.001 0.000 0.220 263 A C 1.226 178.792 177.584 -0.030 0.000 1.164 263 A CA 0.718 52.741 52.037 -0.022 0.000 0.643 263 A CB -1.370 17.599 19.000 -0.051 0.000 0.806 263 A HN 0.094 nan 8.150 nan 0.000 0.451 264 V N 1.287 121.210 119.914 0.015 0.000 2.509 264 V HA -0.029 4.091 4.120 0.001 0.000 0.297 264 V C 1.660 177.759 176.094 0.009 0.000 1.014 264 V CA 0.979 63.266 62.300 -0.022 0.000 1.127 264 V CB 0.463 32.224 31.823 -0.104 0.000 0.925 264 V HN 0.554 nan 8.190 nan 0.000 0.480 265 T N 3.569 118.047 114.554 -0.126 0.000 2.821 265 T HA 0.134 4.484 4.350 0.001 0.000 0.267 265 T C 0.750 175.359 174.700 -0.151 0.000 1.046 265 T CA 1.384 63.342 62.100 -0.237 0.000 1.139 265 T CB 0.001 68.576 68.868 -0.488 0.000 0.871 265 T HN 1.004 nan 8.240 nan 0.000 0.454 266 G N -0.472 108.242 108.800 -0.144 0.000 2.579 266 G HA2 0.493 4.453 3.960 0.001 0.000 0.292 266 G HA3 0.493 4.453 3.960 0.001 0.000 0.292 266 G C -2.050 172.700 174.900 -0.249 0.000 1.484 266 G CA -0.711 44.301 45.100 -0.147 0.000 0.813 266 G HN 0.067 nan 8.290 nan 0.000 0.515 267 V N 1.170 120.895 119.914 -0.315 0.000 2.409 267 V HA 0.662 4.782 4.120 0.001 0.000 0.291 267 V C 0.198 175.976 176.094 -0.527 0.000 1.020 267 V CA -0.367 61.621 62.300 -0.520 0.000 0.848 267 V CB 1.478 32.848 31.823 -0.755 0.000 0.990 267 V HN 1.105 nan 8.190 nan 0.000 0.430 268 T N 1.887 116.171 114.554 -0.450 0.000 2.963 268 T HA 0.598 4.949 4.350 0.001 0.000 0.343 268 T C -0.531 174.050 174.700 -0.199 0.000 1.146 268 T CA -0.379 61.543 62.100 -0.298 0.000 1.016 268 T CB -0.182 68.543 68.868 -0.238 0.000 1.046 268 T HN 0.135 nan 8.240 nan 0.000 0.496 269 F N 2.549 122.511 119.950 0.021 0.000 2.518 269 F HA 0.357 4.885 4.527 0.001 0.000 0.359 269 F C 0.978 176.934 175.800 0.260 0.000 1.118 269 F CA -0.945 57.131 58.000 0.127 0.000 1.287 269 F CB 0.361 39.466 39.000 0.175 0.000 1.132 269 F HN 0.393 nan 8.300 nan 0.000 0.587 270 L N 2.034 123.507 121.223 0.417 0.000 2.464 270 L HA 0.109 4.450 4.340 0.001 0.000 0.264 270 L C 1.455 178.526 176.870 0.335 0.000 1.199 270 L CA 0.014 55.065 54.840 0.352 0.000 0.818 270 L CB 0.864 43.048 42.059 0.209 0.000 1.102 270 L HN 0.832 nan 8.230 nan 0.000 0.473 271 S N -0.176 115.594 115.700 0.117 0.000 2.496 271 S HA 0.014 4.484 4.470 0.001 0.000 0.224 271 S C 1.305 175.901 174.600 -0.007 0.000 0.996 271 S CA 0.226 58.340 58.200 -0.142 0.000 0.927 271 S CB -0.240 62.677 63.200 -0.472 0.000 0.774 271 S HN 1.041 nan 8.310 nan 0.000 0.524 272 G N 1.349 110.191 108.800 0.069 0.000 2.395 272 G HA2 0.090 4.050 3.960 0.001 0.000 0.300 272 G HA3 0.090 4.050 3.960 0.001 0.000 0.300 272 G C 1.024 176.055 174.900 0.219 0.000 0.998 272 G CA 0.326 45.498 45.100 0.121 0.000 1.046 272 G HN 1.826 nan 8.290 nan 0.000 0.513 273 G N -1.891 106.980 108.800 0.119 0.000 2.153 273 G HA2 -0.272 3.688 3.960 0.001 0.000 0.252 273 G HA3 -0.272 3.688 3.960 0.001 0.000 0.252 273 G C 0.390 175.260 174.900 -0.049 0.000 0.994 273 G CA 1.066 46.199 45.100 0.056 0.000 0.698 273 G HN 1.074 nan 8.290 nan 0.000 0.521 274 Q N 0.422 120.209 119.800 -0.021 0.000 2.312 274 Q HA 0.546 4.886 4.340 0.001 0.000 0.236 274 Q C 1.139 177.088 176.000 -0.085 0.000 0.965 274 Q CA 0.166 55.942 55.803 -0.046 0.000 0.894 274 Q CB 0.987 29.705 28.738 -0.033 0.000 1.225 274 Q HN 0.656 nan 8.270 nan 0.000 0.478 275 S N 0.216 115.875 115.700 -0.068 0.000 2.589 275 S HA 0.009 4.480 4.470 0.001 0.000 0.265 275 S C 0.755 175.301 174.600 -0.089 0.000 1.342 275 S CA -0.393 57.766 58.200 -0.069 0.000 1.005 275 S CB 0.836 64.004 63.200 -0.052 0.000 0.909 275 S HN 0.691 nan 8.310 nan 0.000 0.555 276 E N 0.567 120.719 120.200 -0.079 0.000 2.065 276 E HA -0.254 4.097 4.350 0.001 0.000 0.201 276 E C 1.899 178.453 176.600 -0.077 0.000 1.016 276 E CA 1.875 58.224 56.400 -0.085 0.000 0.818 276 E CB -0.184 29.490 29.700 -0.044 0.000 0.749 276 E HN 0.846 nan 8.360 nan 0.000 0.453 277 E N 0.953 121.129 120.200 -0.040 0.000 2.072 277 E HA -0.190 4.160 4.350 0.001 0.000 0.190 277 E C 1.847 178.446 176.600 -0.002 0.000 0.982 277 E CA 1.324 57.721 56.400 -0.004 0.000 0.803 277 E CB -0.067 29.648 29.700 0.024 0.000 0.755 277 E HN 0.263 nan 8.360 nan 0.000 0.453 278 E N -0.322 119.873 120.200 -0.009 0.000 2.085 278 E HA -0.232 4.118 4.350 0.001 0.000 0.194 278 E C 1.865 178.456 176.600 -0.014 0.000 0.994 278 E CA 1.208 57.617 56.400 0.014 0.000 0.801 278 E CB -0.241 29.490 29.700 0.051 0.000 0.743 278 E HN 0.313 nan 8.360 nan 0.000 0.453 279 A N 0.359 123.140 122.820 -0.064 0.000 1.969 279 A HA -0.125 4.195 4.320 0.001 0.000 0.218 279 A C 2.332 179.945 177.584 0.049 0.000 1.169 279 A CA 1.623 53.608 52.037 -0.086 0.000 0.635 279 A CB -0.359 18.396 19.000 -0.408 0.000 0.810 279 A HN 0.276 nan 8.150 nan 0.000 0.445 280 S N -0.129 115.568 115.700 -0.005 0.000 2.355 280 S HA -0.066 4.404 4.470 0.001 0.000 0.222 280 S C 1.803 176.413 174.600 0.017 0.000 1.031 280 S CA 1.361 59.520 58.200 -0.068 0.000 0.993 280 S CB -0.443 62.565 63.200 -0.320 0.000 0.859 280 S HN 0.559 nan 8.310 nan 0.000 0.453 281 I N 2.198 122.783 120.570 0.025 0.000 2.226 281 I HA -0.200 3.970 4.170 0.001 0.000 0.245 281 I C 2.143 178.185 176.117 -0.125 0.000 1.100 281 I CA 0.910 62.167 61.300 -0.072 0.000 1.374 281 I CB -0.441 37.362 38.000 -0.328 0.000 1.057 281 I HN 0.227 nan 8.210 nan 0.000 0.413 282 N N 0.752 119.405 118.700 -0.080 0.000 2.142 282 N HA -0.156 4.584 4.740 0.001 0.000 0.186 282 N C 1.823 177.319 175.510 -0.024 0.000 1.023 282 N CA 1.128 54.174 53.050 -0.007 0.000 0.852 282 N CB -0.424 38.084 38.487 0.035 0.000 0.998 282 N HN 0.204 nan 8.380 nan 0.000 0.424 283 L N 1.581 122.811 121.223 0.011 0.000 2.083 283 L HA -0.092 4.249 4.340 0.001 0.000 0.209 283 L C 1.815 178.719 176.870 0.058 0.000 1.083 283 L CA 1.615 56.475 54.840 0.033 0.000 0.752 283 L CB -0.993 41.147 42.059 0.135 0.000 0.899 283 L HN 0.099 nan 8.230 nan 0.000 0.433 284 N N -0.272 118.469 118.700 0.069 0.000 2.058 284 N HA -0.175 4.565 4.740 0.001 0.000 0.191 284 N C 1.865 177.414 175.510 0.066 0.000 1.037 284 N CA 1.751 54.855 53.050 0.091 0.000 0.848 284 N CB -0.313 38.263 38.487 0.147 0.000 1.021 284 N HN 0.460 nan 8.380 nan 0.000 0.422 285 A N 0.457 123.303 122.820 0.043 0.000 1.940 285 A HA -0.122 4.199 4.320 0.001 0.000 0.219 285 A C 2.317 179.934 177.584 0.054 0.000 1.176 285 A CA 1.280 53.348 52.037 0.052 0.000 0.631 285 A CB -0.892 18.152 19.000 0.072 0.000 0.814 285 A HN 0.433 nan 8.150 nan 0.000 0.446 286 I N 0.069 120.660 120.570 0.035 0.000 2.163 286 I HA -0.292 3.878 4.170 0.001 0.000 0.243 286 I C 2.118 178.294 176.117 0.100 0.000 1.085 286 I CA 1.410 62.738 61.300 0.047 0.000 1.347 286 I CB -0.352 37.629 38.000 -0.032 0.000 1.044 286 I HN 0.374 nan 8.210 nan 0.000 0.408 287 N N 0.544 119.305 118.700 0.102 0.000 2.459 287 N HA -0.104 4.637 4.740 0.001 0.000 0.181 287 N C 1.428 176.987 175.510 0.081 0.000 1.046 287 N CA 0.885 54.000 53.050 0.107 0.000 0.904 287 N CB 0.086 38.638 38.487 0.109 0.000 0.964 287 N HN 0.442 nan 8.380 nan 0.000 0.444 288 K N 0.146 120.588 120.400 0.070 0.000 2.393 288 K HA 0.097 4.418 4.320 0.001 0.000 0.193 288 K C 0.482 177.114 176.600 0.054 0.000 1.026 288 K CA -0.238 56.082 56.287 0.056 0.000 1.064 288 K CB 0.374 32.904 32.500 0.049 0.000 0.833 288 K HN 0.027 nan 8.250 nan 0.000 0.521 289 C N 4.436 123.774 119.300 0.065 0.000 2.517 289 C HA 0.040 4.500 4.460 0.001 0.000 0.403 289 C C -1.559 173.463 174.990 0.052 0.000 1.467 289 C CA -1.447 57.609 59.018 0.063 0.000 1.542 289 C CB -0.030 27.758 27.740 0.079 0.000 2.482 289 C HN 0.294 nan 8.230 nan 0.000 0.610 290 P HA 0.178 nan 4.420 nan 0.000 0.237 290 P C -0.615 176.701 177.300 0.026 0.000 1.723 290 P CA 0.648 63.766 63.100 0.030 0.000 0.882 290 P CB -0.405 31.311 31.700 0.027 0.000 1.810 291 L N -0.012 121.229 121.223 0.031 0.000 2.354 291 L HA 0.422 4.762 4.340 0.001 0.000 0.264 291 L C 0.188 177.057 176.870 -0.002 0.000 1.008 291 L CA -1.644 53.209 54.840 0.021 0.000 0.819 291 L CB 1.963 44.048 42.059 0.044 0.000 1.339 291 L HN -0.133 nan 8.230 nan 0.000 0.420 292 L N 2.447 123.647 121.223 -0.038 0.000 2.462 292 L HA 0.121 4.462 4.340 0.001 0.000 0.272 292 L C -0.368 176.397 176.870 -0.174 0.000 1.166 292 L CA 0.597 55.379 54.840 -0.097 0.000 0.880 292 L CB -0.010 41.980 42.059 -0.114 0.000 1.142 292 L HN 0.433 nan 8.230 nan 0.000 0.473 293 K N 7.047 127.321 120.400 -0.211 0.000 2.530 293 K HA 0.343 4.663 4.320 0.001 0.000 0.230 293 K C -1.845 174.426 176.600 -0.548 0.000 1.002 293 K CA -1.202 54.885 56.287 -0.335 0.000 1.014 293 K CB 1.043 33.569 32.500 0.044 0.000 1.286 293 K HN 0.420 nan 8.250 nan 0.000 0.480 294 P HA -0.036 nan 4.420 nan 0.000 0.249 294 P C -0.897 176.034 177.300 -0.614 0.000 1.241 294 P CA 0.145 62.767 63.100 -0.797 0.000 0.781 294 P CB 0.179 31.387 31.700 -0.819 0.000 1.088 295 W N -0.498 120.774 121.300 -0.046 0.000 2.950 295 W HA 0.675 5.336 4.660 0.001 0.000 0.340 295 W C -0.449 176.036 176.519 -0.057 0.000 1.139 295 W CA -1.754 55.548 57.345 -0.071 0.000 1.188 295 W CB 0.908 30.304 29.460 -0.106 0.000 1.426 295 W HN -0.216 nan 8.180 nan 0.000 0.531 296 A N 2.437 125.362 122.820 0.175 0.000 2.546 296 A HA 0.392 4.712 4.320 0.001 0.000 0.243 296 A C -0.539 177.104 177.584 0.097 0.000 1.063 296 A CA 0.201 52.292 52.037 0.089 0.000 0.757 296 A CB 0.064 19.057 19.000 -0.012 0.000 0.991 296 A HN 0.630 nan 8.150 nan 0.000 0.503 297 L N 3.483 124.786 121.223 0.134 0.000 2.337 297 L HA 0.462 4.802 4.340 0.001 0.000 0.269 297 L C 0.474 177.457 176.870 0.187 0.000 1.018 297 L CA -0.120 54.837 54.840 0.196 0.000 0.876 297 L CB 1.301 43.580 42.059 0.366 0.000 1.236 297 L HN 0.892 nan 8.230 nan 0.000 0.436 298 T N 1.673 116.278 114.554 0.084 0.000 2.591 298 T HA 0.677 5.027 4.350 0.001 0.000 0.274 298 T C -1.290 173.437 174.700 0.045 0.000 0.945 298 T CA -0.393 61.724 62.100 0.027 0.000 1.087 298 T CB 1.158 69.907 68.868 -0.198 0.000 1.416 298 T HN 0.204 nan 8.240 nan 0.000 0.514 299 F N 0.374 120.184 119.950 -0.233 0.000 2.480 299 F HA 0.820 5.348 4.527 0.001 0.000 0.329 299 F C -0.007 175.592 175.800 -0.334 0.000 1.091 299 F CA -1.060 56.612 58.000 -0.547 0.000 0.972 299 F CB 1.668 39.907 39.000 -1.269 0.000 1.150 299 F HN 0.332 nan 8.300 nan 0.000 0.467 300 S N 3.057 118.731 115.700 -0.043 0.000 2.399 300 S HA 0.472 4.943 4.470 0.001 0.000 0.215 300 S C -1.754 173.075 174.600 0.381 0.000 1.456 300 S CA -0.365 57.895 58.200 0.100 0.000 1.199 300 S CB -0.469 62.770 63.200 0.065 0.000 1.063 300 S HN 0.509 nan 8.310 nan 0.000 0.476 301 Y N 1.621 122.095 120.300 0.290 0.000 2.377 301 Y HA 0.621 5.171 4.550 0.001 0.000 0.339 301 Y C 1.062 177.055 175.900 0.155 0.000 1.011 301 Y CA -1.118 57.105 58.100 0.205 0.000 1.093 301 Y CB 1.569 40.134 38.460 0.174 0.000 1.201 301 Y HN 0.550 nan 8.280 nan 0.000 0.455 302 G N 2.226 111.176 108.800 0.250 0.000 2.543 302 G HA2 -0.004 3.957 3.960 0.001 0.000 0.221 302 G HA3 -0.004 3.957 3.960 0.001 0.000 0.221 302 G C 1.462 176.433 174.900 0.118 0.000 1.902 302 G CA -0.030 45.162 45.100 0.152 0.000 0.838 302 G HN 0.568 nan 8.290 nan 0.000 0.650 303 R N 0.472 121.016 120.500 0.072 0.000 2.119 303 R HA -0.112 4.228 4.340 0.001 0.000 0.246 303 R C 2.593 178.908 176.300 0.024 0.000 1.146 303 R CA 1.841 57.968 56.100 0.043 0.000 0.962 303 R CB -0.490 29.816 30.300 0.011 0.000 0.863 303 R HN 0.305 nan 8.270 nan 0.000 0.442 304 A N 0.254 123.056 122.820 -0.030 0.000 2.121 304 A HA -0.057 4.263 4.320 0.001 0.000 0.218 304 A C 1.959 179.562 177.584 0.031 0.000 1.154 304 A CA 0.911 52.883 52.037 -0.108 0.000 0.679 304 A CB -0.130 18.586 19.000 -0.474 0.000 0.795 304 A HN 0.379 nan 8.150 nan 0.000 0.458 305 L N -2.199 119.110 121.223 0.144 0.000 2.515 305 L HA 0.054 4.394 4.340 0.001 0.000 0.223 305 L C 2.378 179.381 176.870 0.221 0.000 1.079 305 L CA 0.511 55.475 54.840 0.207 0.000 0.857 305 L CB 0.062 42.312 42.059 0.319 0.000 1.050 305 L HN 0.404 nan 8.230 nan 0.000 0.476 306 Q N -1.046 118.845 119.800 0.152 0.000 2.391 306 Q HA 0.173 4.513 4.340 0.001 0.000 0.243 306 Q C 2.281 178.374 176.000 0.155 0.000 0.874 306 Q CA 0.600 56.497 55.803 0.156 0.000 0.950 306 Q CB 0.431 29.267 28.738 0.163 0.000 1.103 306 Q HN 0.405 nan 8.270 nan 0.000 0.544 307 A N 0.918 123.798 122.820 0.101 0.000 1.892 307 A HA -0.238 4.082 4.320 0.001 0.000 0.218 307 A C 2.191 179.823 177.584 0.080 0.000 1.188 307 A CA 2.151 54.230 52.037 0.070 0.000 0.631 307 A CB -0.617 18.401 19.000 0.031 0.000 0.822 307 A HN 0.230 nan 8.150 nan 0.000 0.447 308 S N -0.645 115.105 115.700 0.083 0.000 2.387 308 S HA 0.095 4.565 4.470 0.001 0.000 0.226 308 S C 2.289 176.965 174.600 0.128 0.000 1.026 308 S CA 0.951 59.202 58.200 0.084 0.000 0.972 308 S CB -0.397 62.843 63.200 0.066 0.000 0.814 308 S HN 0.801 nan 8.310 nan 0.000 0.477 309 A N 1.511 124.431 122.820 0.167 0.000 1.877 309 A HA -0.064 4.257 4.320 0.001 0.000 0.216 309 A C 2.112 179.876 177.584 0.299 0.000 1.186 309 A CA 1.400 53.568 52.037 0.218 0.000 0.620 309 A CB -0.782 18.346 19.000 0.213 0.000 0.822 309 A HN 0.427 nan 8.150 nan 0.000 0.443 310 L N -0.172 121.228 121.223 0.294 0.000 2.012 310 L HA -0.181 4.159 4.340 0.001 0.000 0.210 310 L C 2.287 179.277 176.870 0.199 0.000 1.073 310 L CA 2.374 57.368 54.840 0.257 0.000 0.748 310 L CB -0.406 41.692 42.059 0.065 0.000 0.891 310 L HN 0.340 nan 8.230 nan 0.000 0.431 311 K N -0.723 119.750 120.400 0.122 0.000 2.057 311 K HA -0.055 4.265 4.320 0.001 0.000 0.206 311 K C 2.067 178.724 176.600 0.095 0.000 1.050 311 K CA 1.209 57.537 56.287 0.068 0.000 0.935 311 K CB -0.378 32.148 32.500 0.043 0.000 0.715 311 K HN 0.473 nan 8.250 nan 0.000 0.439 312 A N 0.720 123.626 122.820 0.143 0.000 2.019 312 A HA -0.180 4.141 4.320 0.001 0.000 0.219 312 A C 1.838 179.561 177.584 0.231 0.000 1.164 312 A CA 1.118 53.247 52.037 0.153 0.000 0.644 312 A CB -0.646 18.442 19.000 0.148 0.000 0.805 312 A HN 0.579 nan 8.150 nan 0.000 0.449 313 W N 0.227 121.580 121.300 0.088 0.000 2.413 313 W HA 0.165 4.825 4.660 0.001 0.000 0.315 313 W C 1.568 178.127 176.519 0.066 0.000 1.186 313 W CA 1.789 59.201 57.345 0.113 0.000 1.326 313 W CB -0.726 28.845 29.460 0.185 0.000 1.153 313 W HN 0.700 nan 8.180 nan 0.000 0.489 314 G N 0.009 108.703 108.800 -0.176 0.000 2.258 314 G HA2 -0.087 3.874 3.960 0.001 0.000 0.274 314 G HA3 -0.087 3.874 3.960 0.001 0.000 0.274 314 G C 1.263 175.717 174.900 -0.742 0.000 1.021 314 G CA 1.187 46.056 45.100 -0.385 0.000 0.798 314 G HN 1.616 nan 8.290 nan 0.000 0.507 315 G N -1.538 106.242 108.800 -1.700 0.000 2.184 315 G HA2 -0.299 3.661 3.960 0.001 0.000 0.264 315 G HA3 -0.299 3.661 3.960 0.001 0.000 0.264 315 G C 0.318 174.749 174.900 -0.781 0.000 0.975 315 G CA 1.110 45.238 45.100 -1.620 0.000 0.642 315 G HN 1.032 nan 8.290 nan 0.000 0.536 316 K N 0.356 120.440 120.400 -0.527 0.000 2.234 316 K HA 0.377 4.697 4.320 0.001 0.000 0.277 316 K C 1.200 177.905 176.600 0.175 0.000 1.038 316 K CA -0.567 55.657 56.287 -0.104 0.000 0.888 316 K CB 1.622 34.083 32.500 -0.065 0.000 1.091 316 K HN 0.104 nan 8.250 nan 0.000 0.467 317 K N 2.154 122.612 120.400 0.096 0.000 2.113 317 K HA -0.226 4.094 4.320 0.001 0.000 0.208 317 K C 0.785 177.516 176.600 0.218 0.000 1.047 317 K CA 1.815 58.181 56.287 0.132 0.000 0.928 317 K CB 0.255 32.744 32.500 -0.018 0.000 0.716 317 K HN 0.472 nan 8.250 nan 0.000 0.446 318 E N 0.061 120.345 120.200 0.141 0.000 2.267 318 E HA -0.149 4.201 4.350 0.001 0.000 0.197 318 E C 0.849 177.542 176.600 0.155 0.000 0.998 318 E CA 1.169 57.642 56.400 0.122 0.000 0.830 318 E CB -0.161 29.584 29.700 0.075 0.000 0.751 318 E HN 0.416 nan 8.360 nan 0.000 0.491 319 N N 0.050 118.881 118.700 0.218 0.000 2.322 319 N HA 0.057 4.798 4.740 0.001 0.000 0.194 319 N C 1.166 176.850 175.510 0.290 0.000 1.126 319 N CA -0.278 52.915 53.050 0.239 0.000 0.845 319 N CB 0.164 38.801 38.487 0.249 0.000 0.976 319 N HN 0.035 nan 8.380 nan 0.000 0.475 320 L N 1.629 123.029 121.223 0.296 0.000 1.990 320 L HA -0.242 4.099 4.340 0.001 0.000 0.213 320 L C 1.979 178.922 176.870 0.121 0.000 1.072 320 L CA 1.884 56.856 54.840 0.220 0.000 0.755 320 L CB -0.188 42.003 42.059 0.219 0.000 0.889 320 L HN -0.028 nan 8.230 nan 0.000 0.432 321 K N -0.111 120.354 120.400 0.108 0.000 2.057 321 K HA -0.027 4.293 4.320 0.001 0.000 0.207 321 K C 2.150 178.799 176.600 0.081 0.000 1.049 321 K CA 1.441 57.773 56.287 0.075 0.000 0.931 321 K CB -0.912 31.626 32.500 0.063 0.000 0.714 321 K HN 0.515 nan 8.250 nan 0.000 0.440 322 A N 1.534 124.415 122.820 0.101 0.000 1.902 322 A HA -0.093 4.227 4.320 0.001 0.000 0.217 322 A C 2.433 180.087 177.584 0.117 0.000 1.181 322 A CA 2.101 54.197 52.037 0.099 0.000 0.623 322 A CB -0.602 18.459 19.000 0.102 0.000 0.818 322 A HN 0.303 nan 8.150 nan 0.000 0.443 323 A N -0.718 122.196 122.820 0.155 0.000 1.877 323 A HA -0.219 4.101 4.320 0.001 0.000 0.216 323 A C 2.131 179.793 177.584 0.129 0.000 1.186 323 A CA 1.668 53.811 52.037 0.176 0.000 0.620 323 A CB -0.608 18.537 19.000 0.242 0.000 0.822 323 A HN 0.644 nan 8.150 nan 0.000 0.443 324 Q N -1.169 118.682 119.800 0.086 0.000 2.124 324 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 324 Q C 2.075 178.136 176.000 0.102 0.000 0.977 324 Q CA 1.514 57.371 55.803 0.090 0.000 0.850 324 Q CB -0.146 28.614 28.738 0.037 0.000 0.901 324 Q HN 0.684 nan 8.270 nan 0.000 0.429 325 E N 0.818 121.059 120.200 0.069 0.000 2.085 325 E HA -0.199 4.151 4.350 0.001 0.000 0.194 325 E C 1.771 178.396 176.600 0.041 0.000 0.994 325 E CA 1.126 57.551 56.400 0.042 0.000 0.801 325 E CB 0.110 29.836 29.700 0.044 0.000 0.743 325 E HN 0.232 nan 8.360 nan 0.000 0.453 326 E N -0.636 119.611 120.200 0.079 0.000 2.072 326 E HA -0.192 4.158 4.350 0.001 0.000 0.191 326 E C 2.010 178.666 176.600 0.093 0.000 0.985 326 E CA 1.008 57.457 56.400 0.081 0.000 0.801 326 E CB -0.594 29.170 29.700 0.105 0.000 0.750 326 E HN 0.431 nan 8.360 nan 0.000 0.452 327 Y N 1.782 122.083 120.300 0.003 0.000 2.181 327 Y HA -0.198 4.353 4.550 0.001 0.000 0.288 327 Y C 2.213 178.094 175.900 -0.031 0.000 1.146 327 Y CA 1.045 59.134 58.100 -0.018 0.000 1.164 327 Y CB -0.466 37.970 38.460 -0.040 0.000 0.982 327 Y HN -0.202 nan 8.280 nan 0.000 0.515 328 V N 1.552 121.298 119.914 -0.279 0.000 2.332 328 V HA -0.335 3.785 4.120 0.001 0.000 0.248 328 V C 2.523 178.475 176.094 -0.238 0.000 1.055 328 V CA 2.352 64.449 62.300 -0.340 0.000 1.038 328 V CB -0.863 30.860 31.823 -0.165 0.000 0.651 328 V HN 0.413 nan 8.190 nan 0.000 0.450 329 K N -0.007 120.314 120.400 -0.131 0.000 2.044 329 K HA -0.248 4.072 4.320 0.001 0.000 0.210 329 K C 2.411 178.928 176.600 -0.138 0.000 1.049 329 K CA 1.607 57.839 56.287 -0.092 0.000 0.927 329 K CB -0.107 32.372 32.500 -0.036 0.000 0.713 329 K HN 0.270 nan 8.250 nan 0.000 0.443 330 R N 0.075 120.484 120.500 -0.152 0.000 2.090 330 R HA -0.030 4.310 4.340 0.001 0.000 0.228 330 R C 2.359 178.479 176.300 -0.300 0.000 1.110 330 R CA 1.199 57.189 56.100 -0.184 0.000 0.973 330 R CB -0.861 29.390 30.300 -0.082 0.000 0.869 330 R HN 0.346 nan 8.270 nan 0.000 0.440 331 A N 1.531 124.138 122.820 -0.356 0.000 1.883 331 A HA -0.116 4.204 4.320 0.001 0.000 0.217 331 A C 2.403 179.824 177.584 -0.272 0.000 1.186 331 A CA 1.185 53.004 52.037 -0.364 0.000 0.624 331 A CB -0.623 18.089 19.000 -0.480 0.000 0.822 331 A HN 0.178 nan 8.150 nan 0.000 0.444 332 L N -0.892 120.197 121.223 -0.223 0.000 2.046 332 L HA -0.194 4.147 4.340 0.001 0.000 0.208 332 L C 3.121 179.887 176.870 -0.174 0.000 1.077 332 L CA 1.074 55.827 54.840 -0.144 0.000 0.747 332 L CB -0.586 41.416 42.059 -0.095 0.000 0.896 332 L HN 0.448 nan 8.230 nan 0.000 0.432 333 A N 0.181 122.831 122.820 -0.284 0.000 1.902 333 A HA -0.203 4.118 4.320 0.001 0.000 0.217 333 A C 2.074 179.271 177.584 -0.645 0.000 1.181 333 A CA 1.861 53.547 52.037 -0.584 0.000 0.623 333 A CB -0.533 18.039 19.000 -0.713 0.000 0.818 333 A HN 0.440 nan 8.150 nan 0.000 0.443 334 N N -0.267 118.103 118.700 -0.551 0.000 2.270 334 N HA -0.099 4.642 4.740 0.001 0.000 0.181 334 N C 2.023 177.386 175.510 -0.244 0.000 1.016 334 N CA 1.334 54.012 53.050 -0.620 0.000 0.870 334 N CB -0.350 37.328 38.487 -1.349 0.000 0.979 334 N HN 0.480 nan 8.380 nan 0.000 0.431 335 S N 1.046 116.686 115.700 -0.099 0.000 2.359 335 S HA 0.005 4.475 4.470 0.001 0.000 0.224 335 S C 2.036 176.668 174.600 0.053 0.000 1.035 335 S CA 0.715 58.970 58.200 0.092 0.000 1.018 335 S CB -0.178 63.053 63.200 0.052 0.000 0.876 335 S HN 0.207 nan 8.310 nan 0.000 0.448 336 L N 0.941 122.169 121.223 0.008 0.000 2.056 336 L HA -0.044 4.296 4.340 0.001 0.000 0.207 336 L C 2.959 179.886 176.870 0.094 0.000 1.078 336 L CA 1.181 56.064 54.840 0.072 0.000 0.749 336 L CB -0.715 41.434 42.059 0.150 0.000 0.901 336 L HN 0.415 nan 8.230 nan 0.000 0.433 337 A N 0.025 122.865 122.820 0.034 0.000 1.933 337 A HA -0.252 4.069 4.320 0.001 0.000 0.218 337 A C 2.330 179.975 177.584 0.101 0.000 1.175 337 A CA 1.643 53.720 52.037 0.068 0.000 0.628 337 A CB -1.126 17.845 19.000 -0.049 0.000 0.814 337 A HN 0.718 nan 8.150 nan 0.000 0.444 338 C N -1.564 117.811 119.300 0.124 0.000 2.539 338 C HA 0.247 4.708 4.460 0.001 0.000 0.271 338 C C 1.576 176.629 174.990 0.105 0.000 1.412 338 C CA 0.443 59.548 59.018 0.145 0.000 1.729 338 C CB -1.632 26.217 27.740 0.181 0.000 1.739 338 C HN 0.614 nan 8.230 nan 0.000 0.570 339 Q N 0.183 120.038 119.800 0.092 0.000 2.189 339 Q HA 0.277 4.617 4.340 0.001 0.000 0.223 339 Q C 1.409 177.453 176.000 0.072 0.000 0.828 339 Q CA 0.413 56.260 55.803 0.073 0.000 0.967 339 Q CB 0.838 29.613 28.738 0.061 0.000 1.139 339 Q HN 0.729 nan 8.270 nan 0.000 0.497 340 G N 2.206 111.058 108.800 0.086 0.000 2.221 340 G HA2 -0.314 3.647 3.960 0.001 0.000 0.265 340 G HA3 -0.314 3.647 3.960 0.001 0.000 0.265 340 G C 0.426 175.371 174.900 0.074 0.000 1.041 340 G CA 0.674 45.822 45.100 0.079 0.000 0.807 340 G HN 0.272 nan 8.290 nan 0.000 0.502 341 K N -1.081 119.375 120.400 0.093 0.000 2.469 341 K HA 0.212 4.532 4.320 0.001 0.000 0.204 341 K C -0.021 176.649 176.600 0.117 0.000 1.047 341 K CA -0.591 55.745 56.287 0.080 0.000 1.072 341 K CB 0.742 33.282 32.500 0.067 0.000 0.863 341 K HN 0.337 nan 8.250 nan 0.000 0.530 342 Y N 1.765 122.062 120.300 -0.005 0.000 2.383 342 Y HA 0.176 4.726 4.550 0.001 0.000 0.344 342 Y C -0.689 175.198 175.900 -0.022 0.000 0.986 342 Y CA -0.201 57.889 58.100 -0.017 0.000 1.175 342 Y CB 0.874 39.319 38.460 -0.025 0.000 1.152 342 Y HN -0.161 nan 8.280 nan 0.000 0.511 343 T N 8.877 123.111 114.554 -0.534 0.000 2.833 343 T HA 0.350 4.700 4.350 0.001 0.000 0.297 343 T C -2.267 171.991 174.700 -0.736 0.000 1.015 343 T CA -1.169 60.617 62.100 -0.523 0.000 0.963 343 T CB 0.963 69.691 68.868 -0.233 0.000 0.955 343 T HN 0.498 nan 8.240 nan 0.000 0.449 357 F N 3.547 123.496 119.950 -0.002 0.000 2.472 357 F HA 0.526 5.054 4.527 0.001 0.000 0.364 357 F C 0.058 175.868 175.800 0.016 0.000 1.090 357 F CA -0.827 57.175 58.000 0.004 0.000 1.188 357 F CB 0.886 39.892 39.000 0.009 0.000 1.105 357 F HN -0.030 nan 8.300 nan 0.000 0.536 358 I N 5.105 125.095 120.570 -0.967 0.000 2.410 358 I HA 0.404 4.575 4.170 0.001 0.000 0.286 358 I C -0.850 174.628 176.117 -1.065 0.000 1.009 358 I CA -0.108 60.767 61.300 -0.709 0.000 1.111 358 I CB 1.512 39.337 38.000 -0.293 0.000 1.262 358 I HN 0.429 nan 8.210 nan 0.000 0.443 359 S N 5.316 120.641 115.700 -0.625 0.000 2.523 359 S HA 0.232 4.702 4.470 0.001 0.000 0.275 359 S C 1.307 175.864 174.600 -0.071 0.000 1.281 359 S CA -0.254 57.797 58.200 -0.248 0.000 1.050 359 S CB 0.341 63.631 63.200 0.150 0.000 0.937 359 S HN 0.850 nan 8.310 nan 0.000 0.492 360 N N 4.837 123.425 118.700 -0.187 0.000 2.309 360 N HA -0.167 4.573 4.740 0.001 0.000 0.182 360 N C 0.882 176.367 175.510 -0.043 0.000 1.018 360 N CA 1.225 54.191 53.050 -0.139 0.000 0.876 360 N CB -0.701 37.637 38.487 -0.249 0.000 0.972 360 N HN 0.754 nan 8.380 nan 0.000 0.434 361 H N 0.713 119.853 119.070 0.116 0.000 2.518 361 H HA 0.133 4.689 4.556 0.001 0.000 0.289 361 H C 1.616 176.974 175.328 0.049 0.000 1.051 361 H CA 1.067 57.163 56.048 0.080 0.000 1.280 361 H CB -0.180 29.618 29.762 0.061 0.000 1.380 361 H HN 0.475 nan 8.280 nan 0.000 0.566 362 A N 0.076 122.964 122.820 0.114 0.000 2.235 362 A HA 0.077 4.398 4.320 0.001 0.000 0.208 362 A C 0.025 177.376 177.584 -0.389 0.000 1.172 362 A CA 0.177 52.146 52.037 -0.113 0.000 0.786 362 A CB -0.264 18.629 19.000 -0.178 0.000 0.804 362 A HN 0.150 nan 8.150 nan 0.000 0.479 363 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.089 58.100 -0.018 0.000 1.940 363 Y CB 0.000 38.434 38.460 -0.044 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758