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 2qut_1_A 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 KYTPSXXXXX DATA SEQUENCE XXXXXXXXSN 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 0.000 177.108 177.300 -0.320 0.000 1.155 1 P CA 0.000 63.008 63.100 -0.154 0.000 0.800 1 P CB 0.000 31.579 31.700 -0.202 0.000 0.726 2 H N 0.799 119.831 119.070 -0.063 0.000 2.469 2 H HA 0.489 5.045 4.556 0.000 0.000 0.342 2 H C -0.393 174.775 175.328 -0.266 0.000 1.115 2 H CA -0.349 55.602 56.048 -0.161 0.000 1.204 2 H CB 2.561 32.212 29.762 -0.184 0.000 1.492 2 H HN -0.043 nan 8.280 nan 0.000 0.499 3 S N 2.341 117.930 115.700 -0.185 0.000 2.513 3 S HA 0.135 4.605 4.470 -0.001 0.000 0.276 3 S C -0.386 173.980 174.600 -0.389 0.000 1.254 3 S CA -0.489 57.574 58.200 -0.230 0.000 1.053 3 S CB 0.088 63.209 63.200 -0.132 0.000 0.958 3 S HN 0.550 nan 8.310 nan 0.000 0.491 4 H N 4.342 123.348 119.070 -0.108 0.000 2.423 4 H HA 0.292 4.848 4.556 0.000 0.000 0.237 4 H C -2.353 172.906 175.328 -0.116 0.000 1.391 4 H CA -1.675 54.317 56.048 -0.093 0.000 1.453 4 H CB 0.065 29.773 29.762 -0.089 0.000 1.484 4 H HN 0.534 nan 8.280 nan 0.000 0.505 5 P HA -0.123 nan 4.420 nan 0.000 0.252 5 P C 0.830 178.115 177.300 -0.024 0.000 1.126 5 P CA 0.347 63.426 63.100 -0.036 0.000 0.777 5 P CB 0.553 32.234 31.700 -0.032 0.000 0.711 6 A N 4.178 126.980 122.820 -0.030 0.000 1.970 6 A HA 0.065 4.385 4.320 -0.001 0.000 0.216 6 A C 0.752 178.323 177.584 -0.022 0.000 1.170 6 A CA 1.037 53.070 52.037 -0.005 0.000 0.645 6 A CB -0.133 18.890 19.000 0.038 0.000 0.816 6 A HN 0.502 nan 8.150 nan 0.000 0.447 7 L N -0.532 120.657 121.223 -0.057 0.000 2.371 7 L HA 0.426 4.766 4.340 -0.001 0.000 0.262 7 L C 0.243 177.050 176.870 -0.106 0.000 1.006 7 L CA -0.820 53.965 54.840 -0.092 0.000 0.818 7 L CB 2.295 44.257 42.059 -0.161 0.000 1.354 7 L HN 0.221 nan 8.230 nan 0.000 0.415 8 T N -2.588 111.910 114.554 -0.092 0.000 2.847 8 T HA 0.341 4.691 4.350 -0.001 0.000 0.279 8 T C -2.110 172.524 174.700 -0.110 0.000 0.984 8 T CA -1.750 60.301 62.100 -0.080 0.000 0.988 8 T CB 1.561 70.397 68.868 -0.053 0.000 1.040 8 T HN 0.297 nan 8.240 nan 0.000 0.528 9 P HA -0.054 nan 4.420 nan 0.000 0.216 9 P C 1.176 178.430 177.300 -0.077 0.000 1.150 9 P CA 0.985 64.032 63.100 -0.089 0.000 0.837 9 P CB 0.057 31.725 31.700 -0.053 0.000 0.786 10 E N -0.551 119.616 120.200 -0.055 0.000 2.072 10 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 10 E C 2.129 178.705 176.600 -0.039 0.000 0.985 10 E CA 1.169 57.547 56.400 -0.036 0.000 0.801 10 E CB -0.835 28.850 29.700 -0.025 0.000 0.750 10 E HN 0.385 nan 8.360 nan 0.000 0.452 11 Q N 0.403 120.168 119.800 -0.059 0.000 2.119 11 Q HA -0.101 4.238 4.340 -0.001 0.000 0.201 11 Q C 2.005 177.957 176.000 -0.080 0.000 0.972 11 Q CA 1.143 56.913 55.803 -0.055 0.000 0.847 11 Q CB -0.088 28.611 28.738 -0.064 0.000 0.903 11 Q HN 0.191 nan 8.270 nan 0.000 0.433 12 K N 0.926 121.211 120.400 -0.191 0.000 2.026 12 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 12 K C 2.099 178.707 176.600 0.013 0.000 1.048 12 K CA 1.119 57.206 56.287 -0.333 0.000 0.929 12 K CB -0.118 32.002 32.500 -0.633 0.000 0.713 12 K HN 0.034 nan 8.250 nan 0.000 0.439 13 K N 1.571 121.974 120.400 0.005 0.000 2.063 13 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 13 K C 2.136 178.778 176.600 0.071 0.000 1.048 13 K CA 1.802 58.121 56.287 0.052 0.000 0.928 13 K CB 0.006 32.514 32.500 0.015 0.000 0.713 13 K HN 0.165 nan 8.250 nan 0.000 0.442 14 E N 0.593 120.823 120.200 0.050 0.000 2.038 14 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 14 E C 2.112 178.769 176.600 0.095 0.000 1.000 14 E CA 1.417 57.852 56.400 0.058 0.000 0.803 14 E CB -0.117 29.608 29.700 0.040 0.000 0.750 14 E HN 0.327 nan 8.360 nan 0.000 0.448 15 L N 0.427 121.727 121.223 0.128 0.000 2.017 15 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 15 L C 2.873 179.855 176.870 0.187 0.000 1.073 15 L CA 1.369 56.309 54.840 0.168 0.000 0.745 15 L CB -0.650 41.553 42.059 0.240 0.000 0.894 15 L HN 0.204 nan 8.230 nan 0.000 0.432 16 S N -0.240 115.622 115.700 0.271 0.000 2.359 16 S HA -0.228 4.241 4.470 -0.001 0.000 0.224 16 S C 1.673 176.439 174.600 0.276 0.000 1.035 16 S CA 1.836 60.198 58.200 0.270 0.000 1.018 16 S CB -0.273 63.101 63.200 0.290 0.000 0.876 16 S HN 0.395 nan 8.310 nan 0.000 0.448 17 D N 1.134 121.624 120.400 0.150 0.000 2.123 17 D HA -0.062 4.577 4.640 -0.001 0.000 0.196 17 D C 1.899 178.260 176.300 0.101 0.000 0.992 17 D CA 1.256 55.312 54.000 0.093 0.000 0.833 17 D CB -0.459 40.369 40.800 0.045 0.000 0.954 17 D HN 0.476 nan 8.370 nan 0.000 0.455 18 I N 1.080 121.702 120.570 0.086 0.000 2.179 18 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 18 I C 2.498 178.618 176.117 0.005 0.000 1.088 18 I CA 1.126 62.458 61.300 0.054 0.000 1.357 18 I CB -0.269 37.775 38.000 0.073 0.000 1.051 18 I HN -0.068 nan 8.210 nan 0.000 0.409 19 A N 0.325 123.149 122.820 0.007 0.000 1.883 19 A HA -0.292 4.028 4.320 -0.001 0.000 0.217 19 A C 2.083 179.582 177.584 -0.142 0.000 1.186 19 A CA 2.107 54.082 52.037 -0.103 0.000 0.624 19 A CB -1.164 17.765 19.000 -0.118 0.000 0.822 19 A HN 0.457 nan 8.150 nan 0.000 0.444 20 H N -0.783 118.245 119.070 -0.071 0.000 2.387 20 H HA -0.010 4.545 4.556 -0.001 0.000 0.299 20 H C 2.329 177.611 175.328 -0.077 0.000 1.090 20 H CA 1.630 57.639 56.048 -0.066 0.000 1.332 20 H CB -0.036 29.703 29.762 -0.039 0.000 1.386 20 H HN 0.412 nan 8.280 nan 0.000 0.516 21 R N 0.044 120.571 120.500 0.044 0.000 2.092 21 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 21 R C 2.162 178.413 176.300 -0.081 0.000 1.119 21 R CA 1.369 57.463 56.100 -0.010 0.000 0.970 21 R CB -0.241 30.058 30.300 -0.002 0.000 0.864 21 R HN 0.350 nan 8.270 nan 0.000 0.440 22 I N 0.777 121.256 120.570 -0.153 0.000 2.226 22 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 22 I C 1.749 177.711 176.117 -0.258 0.000 1.100 22 I CA 1.134 62.277 61.300 -0.262 0.000 1.374 22 I CB -0.048 37.678 38.000 -0.456 0.000 1.057 22 I HN 0.035 nan 8.210 nan 0.000 0.413 23 V N -1.438 118.342 119.914 -0.223 0.000 3.039 23 V HA 0.560 4.680 4.120 -0.001 0.000 0.369 23 V C 0.775 176.793 176.094 -0.127 0.000 1.344 23 V CA -0.802 61.372 62.300 -0.210 0.000 1.270 23 V CB -0.970 30.718 31.823 -0.225 0.000 1.284 23 V HN 0.150 nan 8.190 nan 0.000 0.518 24 A N 1.508 124.274 122.820 -0.090 0.000 2.466 24 A HA 0.521 4.840 4.320 -0.001 0.000 0.238 24 A C -1.965 175.596 177.584 -0.040 0.000 1.074 24 A CA -0.884 51.129 52.037 -0.039 0.000 0.774 24 A CB -0.641 18.344 19.000 -0.024 0.000 1.015 24 A HN 0.514 nan 8.150 nan 0.000 0.498 25 P HA 0.097 nan 4.420 nan 0.000 0.259 25 P C 1.029 178.328 177.300 -0.001 0.000 1.155 25 P CA 2.298 65.396 63.100 -0.003 0.000 0.759 25 P CB 0.180 31.883 31.700 0.005 0.000 0.753 26 G N 2.059 110.866 108.800 0.012 0.000 2.184 26 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.264 26 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.264 26 G C 0.029 174.950 174.900 0.034 0.000 0.975 26 G CA -0.037 45.084 45.100 0.034 0.000 0.642 26 G HN 0.542 nan 8.290 nan 0.000 0.536 27 K N 0.124 120.502 120.400 -0.037 0.000 2.156 27 K HA 0.664 4.984 4.320 -0.001 0.000 0.254 27 K C 0.504 176.884 176.600 -0.367 0.000 0.950 27 K CA -0.148 56.068 56.287 -0.117 0.000 0.849 27 K CB 2.048 34.476 32.500 -0.120 0.000 1.100 27 K HN 0.332 nan 8.250 nan 0.000 0.434 28 G N 1.258 109.631 108.800 -0.711 0.000 3.022 28 G HA2 0.652 4.611 3.960 -0.001 0.000 0.284 28 G HA3 0.652 4.611 3.960 -0.001 0.000 0.284 28 G C -1.209 173.082 174.900 -1.016 0.000 1.375 28 G CA -0.788 43.289 45.100 -1.706 0.000 0.902 28 G HN 0.447 nan 8.290 nan 0.000 0.538 29 I N 0.366 120.386 120.570 -0.917 0.000 2.433 29 I HA 0.329 4.498 4.170 -0.001 0.000 0.292 29 I C -0.922 175.227 176.117 0.052 0.000 1.001 29 I CA -0.767 60.372 61.300 -0.269 0.000 1.119 29 I CB 2.149 40.040 38.000 -0.180 0.000 1.289 29 I HN 0.289 nan 8.210 nan 0.000 0.438 30 L N 7.021 128.328 121.223 0.140 0.000 2.261 30 L HA 0.590 4.929 4.340 -0.001 0.000 0.289 30 L C 0.136 177.085 176.870 0.132 0.000 1.059 30 L CA -0.023 54.938 54.840 0.202 0.000 0.816 30 L CB 0.824 42.986 42.059 0.172 0.000 1.191 30 L HN 0.669 nan 8.230 nan 0.000 0.431 31 A N 5.010 127.921 122.820 0.153 0.000 2.650 31 A HA 0.686 5.006 4.320 -0.001 0.000 0.320 31 A C 0.621 178.240 177.584 0.059 0.000 1.466 31 A CA 0.115 52.220 52.037 0.113 0.000 1.099 31 A CB -0.065 19.023 19.000 0.146 0.000 1.136 31 A HN 1.071 nan 8.150 nan 0.000 0.532 32 A N 2.762 125.584 122.820 0.003 0.000 2.713 32 A HA 0.325 4.645 4.320 -0.001 0.000 0.296 32 A C 0.577 178.154 177.584 -0.010 0.000 1.255 32 A CA 0.171 52.182 52.037 -0.044 0.000 0.955 32 A CB -0.120 18.783 19.000 -0.162 0.000 1.149 32 A HN 0.732 nan 8.150 nan 0.000 0.538 33 D N -0.177 120.240 120.400 0.029 0.000 2.434 33 D HA 0.056 4.695 4.640 -0.001 0.000 0.232 33 D C -0.517 175.817 176.300 0.057 0.000 1.166 33 D CA -0.111 53.938 54.000 0.082 0.000 0.830 33 D CB -0.033 40.811 40.800 0.074 0.000 0.960 33 D HN 0.339 nan 8.370 nan 0.000 0.497 34 E N 1.010 121.195 120.200 -0.025 0.000 2.376 34 E HA 0.134 4.484 4.350 -0.001 0.000 0.266 34 E C 0.655 176.994 176.600 -0.435 0.000 1.009 34 E CA -0.166 56.153 56.400 -0.135 0.000 0.902 34 E CB 0.824 30.479 29.700 -0.075 0.000 0.972 34 E HN 0.284 nan 8.360 nan 0.000 0.439 35 S N 1.661 116.994 115.700 -0.612 0.000 2.626 35 S HA 0.089 4.558 4.470 -0.001 0.000 0.257 35 S C 1.098 175.299 174.600 -0.666 0.000 1.288 35 S CA -0.396 57.075 58.200 -1.214 0.000 0.980 35 S CB 0.920 63.733 63.200 -0.644 0.000 0.975 35 S HN 0.499 nan 8.310 nan 0.000 0.577 36 T N 1.249 115.481 114.554 -0.536 0.000 2.652 36 T HA -0.023 4.327 4.350 -0.001 0.000 0.267 36 T C 2.052 176.669 174.700 -0.139 0.000 1.039 36 T CA 1.791 63.769 62.100 -0.204 0.000 1.153 36 T CB -1.268 67.561 68.868 -0.064 0.000 0.863 36 T HN 0.854 nan 8.240 nan 0.000 0.428 37 G N 0.240 108.964 108.800 -0.128 0.000 2.432 37 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.219 37 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.219 37 G C 1.846 176.693 174.900 -0.090 0.000 1.135 37 G CA 1.233 46.282 45.100 -0.084 0.000 0.767 37 G HN 0.531 nan 8.290 nan 0.000 0.550 38 S N 0.015 115.638 115.700 -0.129 0.000 2.377 38 S HA -0.040 4.429 4.470 -0.001 0.000 0.223 38 S C 2.222 176.772 174.600 -0.083 0.000 1.030 38 S CA 0.867 59.005 58.200 -0.104 0.000 0.970 38 S CB -0.202 62.922 63.200 -0.126 0.000 0.830 38 S HN 0.174 nan 8.310 nan 0.000 0.473 39 I N 2.055 122.565 120.570 -0.100 0.000 3.001 39 I HA 0.141 4.311 4.170 -0.001 0.000 0.268 39 I C 2.069 178.160 176.117 -0.043 0.000 1.267 39 I CA 0.614 61.882 61.300 -0.054 0.000 1.472 39 I CB -0.689 37.289 38.000 -0.036 0.000 1.089 39 I HN 0.330 nan 8.210 nan 0.000 0.468 40 A N 0.510 123.301 122.820 -0.050 0.000 1.859 40 A HA -0.314 4.005 4.320 -0.001 0.000 0.217 40 A C 2.344 179.905 177.584 -0.039 0.000 1.198 40 A CA 2.232 54.247 52.037 -0.038 0.000 0.629 40 A CB -0.767 18.210 19.000 -0.038 0.000 0.830 40 A HN 0.393 nan 8.150 nan 0.000 0.446 41 K N -0.280 120.096 120.400 -0.039 0.000 2.032 41 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 41 K C 2.147 178.720 176.600 -0.044 0.000 1.048 41 K CA 1.610 57.874 56.287 -0.038 0.000 0.927 41 K CB -0.257 32.223 32.500 -0.033 0.000 0.712 41 K HN 0.364 nan 8.250 nan 0.000 0.441 42 R N 0.567 121.041 120.500 -0.045 0.000 2.115 42 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 42 R C 2.412 178.665 176.300 -0.078 0.000 1.133 42 R CA 1.981 58.047 56.100 -0.056 0.000 0.935 42 R CB -1.325 28.939 30.300 -0.058 0.000 0.853 42 R HN 0.332 nan 8.270 nan 0.000 0.433 43 L N 0.834 122.013 121.223 -0.074 0.000 2.093 43 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 43 L C 2.680 179.495 176.870 -0.091 0.000 1.085 43 L CA 1.192 55.981 54.840 -0.085 0.000 0.755 43 L CB -0.490 41.545 42.059 -0.040 0.000 0.904 43 L HN 0.240 nan 8.230 nan 0.000 0.435 44 Q N 0.042 119.801 119.800 -0.067 0.000 2.084 44 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 44 Q C 2.390 178.349 176.000 -0.067 0.000 0.978 44 Q CA 1.925 57.690 55.803 -0.062 0.000 0.844 44 Q CB -0.161 28.549 28.738 -0.047 0.000 0.898 44 Q HN 0.594 nan 8.270 nan 0.000 0.426 45 S N 0.601 116.263 115.700 -0.063 0.000 2.500 45 S HA -0.106 4.364 4.470 -0.001 0.000 0.239 45 S C 1.509 176.065 174.600 -0.073 0.000 0.989 45 S CA 0.974 59.139 58.200 -0.059 0.000 0.951 45 S CB -0.498 62.674 63.200 -0.048 0.000 0.759 45 S HN 0.552 nan 8.310 nan 0.000 0.523 46 I N -3.635 116.874 120.570 -0.101 0.000 3.817 46 I HA 0.588 4.757 4.170 -0.001 0.000 0.325 46 I C 0.797 176.818 176.117 -0.160 0.000 1.550 46 I CA -0.364 60.856 61.300 -0.133 0.000 1.100 46 I CB -0.173 37.723 38.000 -0.174 0.000 1.216 46 I HN 0.158 nan 8.210 nan 0.000 0.481 47 G N 2.152 110.878 108.800 -0.123 0.000 2.393 47 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.299 47 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.299 47 G C -0.074 174.736 174.900 -0.150 0.000 0.990 47 G CA 0.769 45.798 45.100 -0.117 0.000 1.118 47 G HN 0.520 nan 8.290 nan 0.000 0.513 48 T N -0.038 114.420 114.554 -0.160 0.000 2.815 48 T HA 0.432 4.782 4.350 -0.001 0.000 0.289 48 T C 0.190 174.835 174.700 -0.091 0.000 1.000 48 T CA -0.448 61.545 62.100 -0.178 0.000 0.958 48 T CB 1.790 70.474 68.868 -0.307 0.000 0.944 48 T HN 0.535 nan 8.240 nan 0.000 0.442 49 E N 2.939 123.101 120.200 -0.062 0.000 2.502 49 E HA -0.083 4.266 4.350 -0.001 0.000 0.261 49 E C 0.262 176.866 176.600 0.007 0.000 0.974 49 E CA 0.129 56.514 56.400 -0.025 0.000 0.936 49 E CB 0.371 30.061 29.700 -0.016 0.000 0.926 49 E HN 0.598 nan 8.360 nan 0.000 0.459 50 N N 3.679 122.386 118.700 0.012 0.000 2.895 50 N HA 0.016 4.755 4.740 -0.001 0.000 0.277 50 N C -0.849 174.691 175.510 0.051 0.000 1.185 50 N CA -0.303 52.767 53.050 0.033 0.000 1.106 50 N CB 0.145 38.640 38.487 0.013 0.000 1.422 50 N HN 0.445 nan 8.380 nan 0.000 0.521 51 T N -1.869 112.730 114.554 0.075 0.000 2.944 51 T HA 0.163 4.513 4.350 -0.001 0.000 0.284 51 T C 1.018 175.788 174.700 0.116 0.000 1.010 51 T CA -0.736 61.413 62.100 0.082 0.000 1.025 51 T CB 1.903 70.816 68.868 0.076 0.000 1.079 51 T HN 0.290 nan 8.240 nan 0.000 0.516 52 E N -0.217 120.052 120.200 0.115 0.000 2.106 52 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 52 E C 1.793 178.494 176.600 0.168 0.000 0.984 52 E CA 0.752 57.237 56.400 0.142 0.000 0.806 52 E CB 0.065 29.843 29.700 0.130 0.000 0.750 52 E HN 0.664 nan 8.360 nan 0.000 0.458 53 E N 0.997 121.289 120.200 0.154 0.000 2.031 53 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 53 E C 1.814 178.568 176.600 0.255 0.000 0.994 53 E CA 0.892 57.399 56.400 0.178 0.000 0.800 53 E CB -0.284 29.492 29.700 0.127 0.000 0.752 53 E HN 0.272 nan 8.360 nan 0.000 0.447 54 N N 0.662 119.517 118.700 0.259 0.000 2.166 54 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 54 N C 1.906 177.670 175.510 0.424 0.000 1.019 54 N CA 0.809 54.104 53.050 0.409 0.000 0.856 54 N CB -0.246 38.454 38.487 0.356 0.000 0.993 54 N HN 0.184 nan 8.380 nan 0.000 0.426 55 R N 0.732 121.409 120.500 0.294 0.000 2.066 55 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 55 R C 2.311 178.738 176.300 0.212 0.000 1.131 55 R CA 0.767 57.018 56.100 0.251 0.000 0.955 55 R CB -0.238 30.177 30.300 0.192 0.000 0.851 55 R HN 0.223 nan 8.270 nan 0.000 0.432 56 R N 0.211 120.858 120.500 0.244 0.000 2.083 56 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 56 R C 2.127 178.566 176.300 0.231 0.000 1.137 56 R CA 1.586 57.857 56.100 0.286 0.000 0.951 56 R CB -0.332 30.152 30.300 0.308 0.000 0.851 56 R HN 0.137 nan 8.270 nan 0.000 0.434 57 F N 0.413 120.423 119.950 0.101 0.000 2.102 57 F HA -0.256 4.270 4.527 -0.000 0.000 0.298 57 F C 2.093 177.754 175.800 -0.232 0.000 1.105 57 F CA 1.622 59.625 58.000 0.005 0.000 1.239 57 F CB -0.659 38.397 39.000 0.093 0.000 0.991 57 F HN 0.087 nan 8.300 nan 0.000 0.474 58 Y N 1.115 121.163 120.300 -0.420 0.000 2.145 58 Y HA -0.209 4.340 4.550 -0.001 0.000 0.286 58 Y C 2.484 178.035 175.900 -0.581 0.000 1.145 58 Y CA 1.865 59.491 58.100 -0.790 0.000 1.148 58 Y CB -0.715 37.418 38.460 -0.544 0.000 0.981 58 Y HN -0.107 nan 8.280 nan 0.000 0.507 59 R N 0.540 120.703 120.500 -0.561 0.000 2.081 59 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 59 R C 2.448 178.253 176.300 -0.825 0.000 1.131 59 R CA 1.737 57.398 56.100 -0.731 0.000 0.960 59 R CB -0.949 29.002 30.300 -0.581 0.000 0.856 59 R HN 0.630 nan 8.270 nan 0.000 0.436 60 Q N 0.346 119.761 119.800 -0.642 0.000 2.096 60 Q HA -0.174 4.165 4.340 -0.001 0.000 0.204 60 Q C 2.022 177.729 176.000 -0.488 0.000 0.982 60 Q CA 1.739 57.288 55.803 -0.423 0.000 0.850 60 Q CB -0.255 28.435 28.738 -0.080 0.000 0.901 60 Q HN 0.430 nan 8.270 nan 0.000 0.422 61 L N 0.280 121.096 121.223 -0.678 0.000 2.013 61 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 61 L C 2.182 178.755 176.870 -0.496 0.000 1.073 61 L CA 1.439 55.905 54.840 -0.624 0.000 0.753 61 L CB -0.204 41.388 42.059 -0.780 0.000 0.890 61 L HN 0.351 nan 8.230 nan 0.000 0.432 62 L N -0.741 120.079 121.223 -0.672 0.000 2.023 62 L HA -0.213 4.127 4.340 -0.001 0.000 0.205 62 L C 2.514 179.105 176.870 -0.466 0.000 1.073 62 L CA 1.155 55.555 54.840 -0.734 0.000 0.745 62 L CB -0.566 40.902 42.059 -0.985 0.000 0.900 62 L HN 0.291 nan 8.230 nan 0.000 0.435 63 L N -0.299 120.657 121.223 -0.446 0.000 2.191 63 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 63 L C 2.184 178.979 176.870 -0.125 0.000 1.103 63 L CA 1.576 56.253 54.840 -0.273 0.000 0.769 63 L CB -0.873 40.963 42.059 -0.372 0.000 0.908 63 L HN 0.467 nan 8.230 nan 0.000 0.438 64 T N -3.166 111.308 114.554 -0.134 0.000 3.145 64 T HA 0.457 4.807 4.350 -0.001 0.000 0.255 64 T C 0.752 175.435 174.700 -0.027 0.000 1.039 64 T CA -0.024 62.043 62.100 -0.056 0.000 0.928 64 T CB -0.016 68.820 68.868 -0.054 0.000 1.029 64 T HN 0.171 nan 8.240 nan 0.000 0.554 65 A N 2.651 125.474 122.820 0.005 0.000 2.507 65 A HA 0.379 4.699 4.320 -0.001 0.000 0.235 65 A C 0.535 178.142 177.584 0.038 0.000 1.070 65 A CA -0.208 51.866 52.037 0.062 0.000 0.768 65 A CB -0.391 18.743 19.000 0.223 0.000 1.011 65 A HN 0.791 nan 8.150 nan 0.000 0.502 66 D N 0.358 120.772 120.400 0.023 0.000 2.390 66 D HA 0.080 4.720 4.640 -0.001 0.000 0.236 66 D C 0.024 176.327 176.300 0.006 0.000 1.189 66 D CA 0.420 54.427 54.000 0.011 0.000 0.887 66 D CB 0.186 40.990 40.800 0.007 0.000 1.198 66 D HN 0.503 nan 8.370 nan 0.000 0.444 67 D N -0.363 120.040 120.400 0.005 0.000 2.393 67 D HA -0.158 4.481 4.640 -0.001 0.000 0.220 67 D C 1.550 177.846 176.300 -0.007 0.000 0.974 67 D CA 0.804 54.806 54.000 0.002 0.000 0.931 67 D CB -0.038 40.764 40.800 0.004 0.000 0.889 67 D HN 0.361 nan 8.370 nan 0.000 0.512 68 R N 0.060 120.549 120.500 -0.017 0.000 2.193 68 R HA -0.081 4.258 4.340 -0.001 0.000 0.229 68 R C 2.140 178.413 176.300 -0.045 0.000 1.110 68 R CA 1.000 57.083 56.100 -0.029 0.000 0.988 68 R CB -0.167 30.111 30.300 -0.037 0.000 0.871 68 R HN 0.333 nan 8.270 nan 0.000 0.458 69 V N -1.666 118.216 119.914 -0.054 0.000 2.788 69 V HA -0.062 4.058 4.120 -0.001 0.000 0.251 69 V C 1.303 177.388 176.094 -0.015 0.000 1.068 69 V CA 1.183 63.441 62.300 -0.071 0.000 1.090 69 V CB -0.408 31.359 31.823 -0.094 0.000 0.710 69 V HN 0.072 nan 8.190 nan 0.000 0.467 70 N N 2.447 121.147 118.700 -0.001 0.000 2.064 70 N HA -0.142 4.598 4.740 -0.001 0.000 0.200 70 N C -0.375 175.139 175.510 0.006 0.000 1.028 70 N CA 2.773 55.828 53.050 0.008 0.000 0.880 70 N CB -1.816 36.675 38.487 0.007 0.000 1.062 70 N HN 0.523 nan 8.380 nan 0.000 0.454 71 P HA 0.137 nan 4.420 nan 0.000 0.237 71 P C 0.446 177.752 177.300 0.011 0.000 1.178 71 P CA 0.747 63.848 63.100 0.003 0.000 0.766 71 P CB 0.041 31.742 31.700 0.002 0.000 0.876 72 C N -0.546 118.767 119.300 0.021 0.000 2.527 72 C HA 0.211 4.670 4.460 -0.001 0.000 0.280 72 C C 1.251 176.296 174.990 0.091 0.000 1.353 72 C CA -0.071 58.988 59.018 0.069 0.000 1.749 72 C CB -0.451 27.316 27.740 0.045 0.000 2.088 72 C HN 0.088 nan 8.230 nan 0.000 0.508 73 I N 2.265 122.865 120.570 0.050 0.000 2.306 73 I HA 0.250 4.420 4.170 -0.001 0.000 0.288 73 I C 1.373 177.474 176.117 -0.027 0.000 1.036 73 I CA 0.223 61.542 61.300 0.032 0.000 1.221 73 I CB 0.160 38.214 38.000 0.090 0.000 1.385 73 I HN 0.279 nan 8.210 nan 0.000 0.472 74 G N 4.783 113.518 108.800 -0.109 0.000 2.539 74 G HA2 0.303 4.262 3.960 -0.001 0.000 0.215 74 G HA3 0.303 4.262 3.960 -0.001 0.000 0.215 74 G C 0.635 175.474 174.900 -0.101 0.000 1.141 74 G CA 0.378 45.407 45.100 -0.119 0.000 0.806 74 G HN 0.718 nan 8.290 nan 0.000 0.533 75 G N -1.545 107.202 108.800 -0.088 0.000 2.698 75 G HA2 0.482 4.442 3.960 -0.001 0.000 0.293 75 G HA3 0.482 4.442 3.960 -0.001 0.000 0.293 75 G C -2.124 172.868 174.900 0.153 0.000 1.437 75 G CA -0.384 44.740 45.100 0.040 0.000 0.852 75 G HN 0.333 nan 8.290 nan 0.000 0.499 76 V N 1.492 121.568 119.914 0.270 0.000 2.525 76 V HA 0.426 4.546 4.120 -0.001 0.000 0.299 76 V C -0.182 175.966 176.094 0.090 0.000 1.034 76 V CA -0.583 61.803 62.300 0.143 0.000 0.863 76 V CB 1.552 33.389 31.823 0.022 0.000 0.999 76 V HN 0.665 nan 8.190 nan 0.000 0.423 77 I N 5.913 126.527 120.570 0.073 0.000 2.325 77 I HA 0.423 4.593 4.170 -0.001 0.000 0.291 77 I C -0.353 175.707 176.117 -0.095 0.000 1.019 77 I CA -0.122 61.140 61.300 -0.064 0.000 1.302 77 I CB 0.830 38.859 38.000 0.047 0.000 1.401 77 I HN 0.335 nan 8.210 nan 0.000 0.485 78 L N 5.517 126.638 121.223 -0.171 0.000 2.322 78 L HA 0.523 4.863 4.340 -0.001 0.000 0.269 78 L C -0.478 176.359 176.870 -0.056 0.000 1.012 78 L CA -0.811 53.959 54.840 -0.116 0.000 0.815 78 L CB 2.046 44.001 42.059 -0.173 0.000 1.295 78 L HN 0.401 nan 8.230 nan 0.000 0.438 79 F N -0.165 119.722 119.950 -0.105 0.000 2.377 79 F HA 0.230 4.756 4.527 -0.001 0.000 0.328 79 F C 1.436 177.232 175.800 -0.006 0.000 1.094 79 F CA -0.059 57.916 58.000 -0.040 0.000 1.093 79 F CB 0.844 39.849 39.000 0.007 0.000 1.214 79 F HN 0.541 nan 8.300 nan 0.000 0.518 80 H N 2.019 120.541 119.070 -0.912 0.000 2.272 80 H HA -0.268 4.288 4.556 -0.001 0.000 0.289 80 H C 2.164 177.407 175.328 -0.142 0.000 1.100 80 H CA 2.720 58.474 56.048 -0.489 0.000 1.209 80 H CB -0.139 29.324 29.762 -0.498 0.000 1.348 80 H HN 0.841 nan 8.280 nan 0.000 0.481 81 E N -1.019 119.208 120.200 0.044 0.000 2.086 81 E HA -0.235 4.115 4.350 -0.001 0.000 0.200 81 E C 2.015 178.744 176.600 0.215 0.000 1.012 81 E CA 2.185 58.755 56.400 0.282 0.000 0.812 81 E CB -0.144 29.819 29.700 0.437 0.000 0.743 81 E HN 0.636 nan 8.360 nan 0.000 0.453 82 T N 1.417 116.088 114.554 0.195 0.000 2.788 82 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 82 T C 1.776 176.540 174.700 0.107 0.000 1.044 82 T CA 1.026 63.238 62.100 0.186 0.000 1.139 82 T CB -0.271 68.649 68.868 0.086 0.000 0.867 82 T HN 0.143 nan 8.240 nan 0.000 0.454 83 L N 0.253 121.389 121.223 -0.146 0.000 2.261 83 L HA -0.055 4.285 4.340 -0.001 0.000 0.216 83 L C 0.967 177.506 176.870 -0.552 0.000 1.114 83 L CA 1.624 56.217 54.840 -0.410 0.000 0.777 83 L CB -0.483 41.145 42.059 -0.718 0.000 0.910 83 L HN 0.295 nan 8.230 nan 0.000 0.440 84 Y N -1.128 119.144 120.300 -0.046 0.000 2.636 84 Y HA 0.358 4.908 4.550 -0.001 0.000 0.260 84 Y C 0.678 176.555 175.900 -0.039 0.000 1.177 84 Y CA -0.686 57.385 58.100 -0.048 0.000 1.209 84 Y CB -0.126 38.292 38.460 -0.069 0.000 1.166 84 Y HN 0.237 nan 8.280 nan 0.000 0.531 85 Q N 0.462 120.296 119.800 0.057 0.000 2.204 85 Q HA 0.514 4.853 4.340 -0.001 0.000 0.254 85 Q C -0.579 175.083 176.000 -0.562 0.000 0.981 85 Q CA -0.903 54.840 55.803 -0.099 0.000 0.897 85 Q CB 1.994 30.799 28.738 0.112 0.000 1.273 85 Q HN 0.132 nan 8.270 nan 0.000 0.464 86 K N -0.003 120.006 120.400 -0.652 0.000 2.328 86 K HA 0.665 4.985 4.320 -0.001 0.000 0.246 86 K C -0.897 175.205 176.600 -0.830 0.000 0.955 86 K CA -0.683 55.159 56.287 -0.742 0.000 0.817 86 K CB 1.923 34.235 32.500 -0.313 0.000 1.208 86 K HN 0.646 nan 8.250 nan 0.000 0.432 87 A N 0.857 123.307 122.820 -0.618 0.000 2.267 87 A HA 0.075 4.395 4.320 -0.001 0.000 0.271 87 A C 0.529 178.062 177.584 -0.085 0.000 1.131 87 A CA -0.067 51.856 52.037 -0.191 0.000 0.818 87 A CB 0.036 19.043 19.000 0.012 0.000 1.118 87 A HN 0.853 nan 8.150 nan 0.000 0.501 88 D N 0.340 120.748 120.400 0.014 0.000 2.104 88 D HA -0.176 4.464 4.640 -0.001 0.000 0.194 88 D C 1.014 177.318 176.300 0.006 0.000 0.994 88 D CA 1.931 55.950 54.000 0.031 0.000 0.830 88 D CB -0.387 40.456 40.800 0.073 0.000 0.959 88 D HN 0.743 nan 8.370 nan 0.000 0.452 89 D N -0.466 119.935 120.400 0.002 0.000 2.390 89 D HA 0.023 4.663 4.640 -0.001 0.000 0.235 89 D C 1.523 177.810 176.300 -0.021 0.000 1.040 89 D CA 0.970 54.968 54.000 -0.003 0.000 0.923 89 D CB -0.369 40.433 40.800 0.004 0.000 0.886 89 D HN 0.313 nan 8.370 nan 0.000 0.532 90 G N 0.082 108.855 108.800 -0.046 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 0.279 175.130 174.900 -0.082 0.000 0.982 90 G CA -0.076 44.987 45.100 -0.062 0.000 0.632 90 G HN 0.473 nan 8.290 nan 0.000 0.529 91 R N 1.246 121.699 120.500 -0.079 0.000 2.401 91 R HA 0.360 4.700 4.340 -0.001 0.000 0.299 91 R C -2.465 173.751 176.300 -0.141 0.000 1.064 91 R CA -1.474 54.582 56.100 -0.074 0.000 1.000 91 R CB 0.469 30.750 30.300 -0.031 0.000 0.973 91 R HN 0.141 nan 8.270 nan 0.000 0.438 92 P HA -0.055 nan 4.420 nan 0.000 0.268 92 P C 0.189 177.439 177.300 -0.082 0.000 1.204 92 P CA 0.079 63.087 63.100 -0.153 0.000 0.768 92 P CB 0.333 31.989 31.700 -0.073 0.000 0.842 93 F N 4.315 124.228 119.950 -0.063 0.000 2.115 93 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 93 F C -0.457 175.290 175.800 -0.088 0.000 1.092 93 F CA 1.794 59.745 58.000 -0.082 0.000 1.245 93 F CB -2.731 36.209 39.000 -0.100 0.000 0.995 93 F HN 0.442 nan 8.300 nan 0.000 0.481 94 P HA -0.221 nan 4.420 nan 0.000 0.216 94 P C 1.706 179.016 177.300 0.016 0.000 1.150 94 P CA 1.775 64.877 63.100 0.002 0.000 0.837 94 P CB -0.169 31.496 31.700 -0.059 0.000 0.786 95 Q N -0.327 119.484 119.800 0.018 0.000 2.119 95 Q HA -0.118 4.222 4.340 -0.001 0.000 0.201 95 Q C 1.864 177.882 176.000 0.030 0.000 0.972 95 Q CA 1.386 57.199 55.803 0.016 0.000 0.847 95 Q CB -0.411 28.329 28.738 0.003 0.000 0.903 95 Q HN 0.018 nan 8.270 nan 0.000 0.433 96 V N 1.056 121.004 119.914 0.058 0.000 2.295 96 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 96 V C 2.283 178.402 176.094 0.041 0.000 1.049 96 V CA 1.827 64.166 62.300 0.064 0.000 1.024 96 V CB -0.538 31.362 31.823 0.128 0.000 0.648 96 V HN 0.403 nan 8.190 nan 0.000 0.447 97 I N -0.291 120.301 120.570 0.037 0.000 2.163 97 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 97 I C 2.561 178.693 176.117 0.024 0.000 1.085 97 I CA 1.786 63.098 61.300 0.019 0.000 1.347 97 I CB -0.496 37.508 38.000 0.007 0.000 1.044 97 I HN 0.279 nan 8.210 nan 0.000 0.408 98 K N 0.698 121.112 120.400 0.024 0.000 2.148 98 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 98 K C 2.167 178.779 176.600 0.020 0.000 1.050 98 K CA 1.751 58.051 56.287 0.023 0.000 0.942 98 K CB -0.248 32.264 32.500 0.020 0.000 0.724 98 K HN 0.411 nan 8.250 nan 0.000 0.446 99 S N 1.058 116.769 115.700 0.020 0.000 2.515 99 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 99 S C 1.403 176.013 174.600 0.016 0.000 0.987 99 S CA 0.750 58.960 58.200 0.017 0.000 0.936 99 S CB -0.025 63.185 63.200 0.017 0.000 0.766 99 S HN 0.214 nan 8.310 nan 0.000 0.528 100 K N 0.553 120.964 120.400 0.019 0.000 2.372 100 K HA 0.344 4.664 4.320 -0.001 0.000 0.200 100 K C 1.050 177.660 176.600 0.017 0.000 1.022 100 K CA 0.313 56.611 56.287 0.018 0.000 1.125 100 K CB 0.300 32.813 32.500 0.023 0.000 0.855 100 K HN 0.475 nan 8.250 nan 0.000 0.524 101 G N 1.013 109.823 108.800 0.016 0.000 2.157 101 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.248 101 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.248 101 G C 0.258 175.166 174.900 0.014 0.000 0.979 101 G CA -0.197 44.911 45.100 0.013 0.000 0.650 101 G HN 0.470 nan 8.290 nan 0.000 0.529 102 G N -1.030 107.783 108.800 0.023 0.000 2.410 102 G HA2 0.704 4.664 3.960 -0.001 0.000 0.330 102 G HA3 0.704 4.664 3.960 -0.001 0.000 0.330 102 G C -0.122 174.811 174.900 0.056 0.000 1.142 102 G CA -0.115 45.004 45.100 0.031 0.000 0.902 102 G HN 0.853 nan 8.290 nan 0.000 0.491 103 V N 0.703 120.670 119.914 0.088 0.000 2.567 103 V HA 0.279 4.398 4.120 -0.001 0.000 0.289 103 V C 0.318 176.576 176.094 0.273 0.000 1.049 103 V CA -0.587 61.811 62.300 0.163 0.000 0.969 103 V CB 1.578 33.499 31.823 0.164 0.000 0.995 103 V HN 0.469 nan 8.190 nan 0.000 0.471 104 V N 3.577 123.584 119.914 0.156 0.000 2.465 104 V HA 0.685 4.805 4.120 -0.001 0.000 0.279 104 V C 0.756 176.648 176.094 -0.337 0.000 1.045 104 V CA 0.048 62.336 62.300 -0.019 0.000 0.938 104 V CB 1.152 32.927 31.823 -0.081 0.000 0.986 104 V HN 1.023 nan 8.190 nan 0.000 0.467 105 G N 3.535 111.857 108.800 -0.796 0.000 2.473 105 G HA2 0.733 4.693 3.960 -0.001 0.000 0.321 105 G HA3 0.733 4.693 3.960 -0.001 0.000 0.321 105 G C -1.593 172.824 174.900 -0.806 0.000 1.200 105 G CA -0.567 43.520 45.100 -1.690 0.000 0.963 105 G HN 0.593 nan 8.290 nan 0.000 0.483 106 I N 0.170 120.336 120.570 -0.673 0.000 2.534 106 I HA 0.414 4.583 4.170 -0.001 0.000 0.288 106 I C -0.185 175.743 176.117 -0.316 0.000 1.077 106 I CA -1.239 59.752 61.300 -0.516 0.000 1.051 106 I CB 1.897 39.423 38.000 -0.790 0.000 1.234 106 I HN 0.355 nan 8.210 nan 0.000 0.425 107 K N 6.350 126.632 120.400 -0.198 0.000 2.368 107 K HA 0.280 4.600 4.320 -0.001 0.000 0.282 107 K C 0.331 176.901 176.600 -0.049 0.000 1.035 107 K CA 0.233 56.485 56.287 -0.059 0.000 0.973 107 K CB 1.012 33.526 32.500 0.024 0.000 0.957 107 K HN 0.634 nan 8.250 nan 0.000 0.474 108 V N -0.080 119.863 119.914 0.050 0.000 3.556 108 V HA 0.087 4.207 4.120 -0.001 0.000 0.287 108 V C 0.242 176.370 176.094 0.057 0.000 1.422 108 V CA 0.004 62.393 62.300 0.148 0.000 1.038 108 V CB -0.428 31.609 31.823 0.356 0.000 0.850 108 V HN 0.798 nan 8.190 nan 0.000 0.437 109 D N 0.804 121.069 120.400 -0.225 0.000 2.358 109 D HA 0.230 4.869 4.640 -0.001 0.000 0.244 109 D C 0.220 176.285 176.300 -0.392 0.000 1.163 109 D CA -0.322 53.223 54.000 -0.759 0.000 0.945 109 D CB 0.698 40.654 40.800 -1.407 0.000 1.152 109 D HN 0.225 nan 8.370 nan 0.000 0.451 110 K N 0.490 120.645 120.400 -0.410 0.000 2.861 110 K HA 0.433 4.753 4.320 -0.001 0.000 0.210 110 K C 0.063 176.556 176.600 -0.178 0.000 1.112 110 K CA -0.339 55.837 56.287 -0.185 0.000 1.076 110 K CB 0.605 33.046 32.500 -0.099 0.000 0.853 110 K HN 0.750 nan 8.250 nan 0.000 0.463 111 G N 0.723 109.378 108.800 -0.241 0.000 2.781 111 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.683 111 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.683 111 G C -0.253 174.542 174.900 -0.176 0.000 1.390 111 G CA -0.529 44.464 45.100 -0.177 0.000 0.850 111 G HN 0.214 nan 8.290 nan 0.000 0.557 112 V N -1.682 118.161 119.914 -0.117 0.000 2.904 112 V HA 0.881 5.001 4.120 -0.001 0.000 0.305 112 V C 1.000 177.067 176.094 -0.045 0.000 1.067 112 V CA 0.096 62.349 62.300 -0.078 0.000 1.044 112 V CB 1.210 33.001 31.823 -0.053 0.000 1.050 112 V HN 2.243 nan 8.190 nan 0.000 0.475 113 V N -0.448 119.453 119.914 -0.022 0.000 2.876 113 V HA 0.754 4.874 4.120 -0.001 0.000 0.312 113 V C -2.721 173.376 176.094 0.004 0.000 1.085 113 V CA -2.254 60.041 62.300 -0.007 0.000 0.945 113 V CB 1.801 33.625 31.823 0.002 0.000 1.017 113 V HN 0.893 nan 8.190 nan 0.000 0.428 114 P HA 0.341 nan 4.420 nan 0.000 0.275 114 P C -0.825 176.485 177.300 0.016 0.000 1.227 114 P CA -0.169 62.937 63.100 0.011 0.000 0.781 114 P CB 1.238 32.943 31.700 0.009 0.000 0.906 115 L N 2.532 123.766 121.223 0.019 0.000 2.259 115 L HA 0.381 4.721 4.340 -0.001 0.000 0.288 115 L C 1.013 177.894 176.870 0.019 0.000 1.051 115 L CA -0.825 54.028 54.840 0.021 0.000 0.824 115 L CB 0.831 42.905 42.059 0.024 0.000 1.206 115 L HN 0.430 nan 8.230 nan 0.000 0.429 116 A N 2.645 125.476 122.820 0.018 0.000 2.531 116 A HA 0.427 4.747 4.320 -0.001 0.000 0.236 116 A C 1.295 178.888 177.584 0.015 0.000 1.062 116 A CA 0.703 52.749 52.037 0.016 0.000 0.760 116 A CB 0.048 19.056 19.000 0.014 0.000 0.995 116 A HN 1.128 nan 8.150 nan 0.000 0.501 117 G N 0.967 109.776 108.800 0.014 0.000 2.159 117 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.256 117 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.256 117 G C 0.456 175.365 174.900 0.015 0.000 0.977 117 G CA 1.261 46.369 45.100 0.012 0.000 0.652 117 G HN 2.277 nan 8.290 nan 0.000 0.531 118 T N -2.830 111.736 114.554 0.021 0.000 2.940 118 T HA 0.562 4.912 4.350 -0.001 0.000 0.288 118 T C 0.098 174.820 174.700 0.036 0.000 1.045 118 T CA -0.132 61.985 62.100 0.029 0.000 1.018 118 T CB 1.871 70.756 68.868 0.029 0.000 1.151 118 T HN 0.237 nan 8.240 nan 0.000 0.529 119 N N 0.202 118.933 118.700 0.052 0.000 3.050 119 N HA 0.315 5.055 4.740 -0.001 0.000 0.289 119 N C 1.190 176.725 175.510 0.042 0.000 1.209 119 N CA 0.306 53.392 53.050 0.059 0.000 1.154 119 N CB -0.847 37.699 38.487 0.097 0.000 1.444 119 N HN 1.146 nan 8.380 nan 0.000 0.529 120 G N 1.420 110.239 108.800 0.031 0.000 2.179 120 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.257 120 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.257 120 G C -0.149 174.764 174.900 0.022 0.000 1.010 120 G CA 0.167 45.281 45.100 0.024 0.000 0.736 120 G HN 0.609 nan 8.290 nan 0.000 0.513 121 E N -0.044 120.171 120.200 0.024 0.000 2.314 121 E HA 0.637 4.987 4.350 -0.001 0.000 0.262 121 E C 0.747 177.358 176.600 0.019 0.000 1.093 121 E CA 0.206 56.619 56.400 0.022 0.000 0.908 121 E CB 0.997 30.712 29.700 0.026 0.000 1.091 121 E HN 0.467 nan 8.360 nan 0.000 0.425 122 T N -2.132 112.432 114.554 0.018 0.000 2.865 122 T HA 0.542 4.892 4.350 -0.001 0.000 0.294 122 T C -0.268 174.448 174.700 0.025 0.000 1.119 122 T CA -0.785 61.325 62.100 0.017 0.000 1.007 122 T CB 1.970 70.841 68.868 0.006 0.000 1.225 122 T HN 0.383 nan 8.240 nan 0.000 0.515 123 T N -0.621 113.952 114.554 0.031 0.000 2.724 123 T HA 0.739 5.088 4.350 -0.001 0.000 0.274 123 T C -1.120 173.609 174.700 0.048 0.000 0.984 123 T CA -0.428 61.706 62.100 0.057 0.000 1.024 123 T CB 1.646 70.556 68.868 0.070 0.000 1.320 123 T HN 0.884 nan 8.240 nan 0.000 0.555 124 T N 1.826 116.443 114.554 0.104 0.000 2.876 124 T HA 0.561 4.910 4.350 -0.001 0.000 0.289 124 T C -0.850 173.907 174.700 0.095 0.000 1.014 124 T CA -0.741 61.364 62.100 0.007 0.000 0.986 124 T CB 1.617 70.415 68.868 -0.116 0.000 1.021 124 T HN 0.720 nan 8.240 nan 0.000 0.458 125 Q N 0.645 120.398 119.800 -0.077 0.000 2.240 125 Q HA 0.780 5.120 4.340 -0.001 0.000 0.260 125 Q C 0.486 176.401 176.000 -0.142 0.000 1.018 125 Q CA -1.006 54.810 55.803 0.022 0.000 0.898 125 Q CB 1.522 30.264 28.738 0.008 0.000 1.301 125 Q HN 0.875 nan 8.270 nan 0.000 0.469 126 G N -0.216 108.661 108.800 0.129 0.000 2.559 126 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.202 126 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.202 126 G C 0.383 175.544 174.900 0.435 0.000 0.992 126 G CA -0.009 45.179 45.100 0.146 0.000 0.764 126 G HN 0.493 nan 8.290 nan 0.000 0.525 127 L N 0.737 122.224 121.223 0.439 0.000 2.240 127 L HA 0.185 4.525 4.340 -0.001 0.000 0.211 127 L C 0.500 177.474 176.870 0.174 0.000 1.106 127 L CA 0.292 55.304 54.840 0.287 0.000 0.793 127 L CB -0.272 41.896 42.059 0.181 0.000 0.927 127 L HN 0.049 nan 8.230 nan 0.000 0.446 128 D N 1.286 121.770 120.400 0.141 0.000 2.434 128 D HA 0.187 4.827 4.640 -0.001 0.000 0.252 128 D C 1.264 177.611 176.300 0.078 0.000 1.185 128 D CA 1.167 55.221 54.000 0.089 0.000 0.886 128 D CB 0.800 41.640 40.800 0.067 0.000 1.148 128 D HN 0.290 nan 8.370 nan 0.000 0.483 129 G N 2.112 110.947 108.800 0.058 0.000 2.166 129 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.260 129 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.260 129 G C 1.036 175.969 174.900 0.055 0.000 0.986 129 G CA 0.577 45.702 45.100 0.040 0.000 0.683 129 G HN 0.515 nan 8.290 nan 0.000 0.527 130 L N 1.116 122.397 121.223 0.097 0.000 2.079 130 L HA 0.083 4.423 4.340 -0.001 0.000 0.210 130 L C 2.736 179.663 176.870 0.095 0.000 1.081 130 L CA 3.074 57.996 54.840 0.136 0.000 0.752 130 L CB -0.810 41.369 42.059 0.199 0.000 0.896 130 L HN 0.383 nan 8.230 nan 0.000 0.433 131 S N -0.831 114.906 115.700 0.061 0.000 2.359 131 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 131 S C 1.862 176.473 174.600 0.019 0.000 1.035 131 S CA 1.593 59.816 58.200 0.039 0.000 1.018 131 S CB -0.220 62.995 63.200 0.026 0.000 0.876 131 S HN 0.597 nan 8.310 nan 0.000 0.448 132 E N 0.907 121.108 120.200 0.003 0.000 2.077 132 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 132 E C 2.355 178.911 176.600 -0.073 0.000 0.989 132 E CA 1.008 57.392 56.400 -0.027 0.000 0.800 132 E CB -0.187 29.496 29.700 -0.029 0.000 0.746 132 E HN 0.471 nan 8.360 nan 0.000 0.452 133 R N -0.356 120.093 120.500 -0.086 0.000 2.081 133 R HA -0.074 4.266 4.340 -0.001 0.000 0.235 133 R C 2.376 178.520 176.300 -0.261 0.000 1.131 133 R CA 1.382 57.328 56.100 -0.257 0.000 0.960 133 R CB -0.625 29.598 30.300 -0.129 0.000 0.856 133 R HN 0.250 nan 8.270 nan 0.000 0.436 134 C N 0.106 119.424 119.300 0.031 0.000 2.429 134 C HA -0.054 4.406 4.460 -0.001 0.000 0.277 134 C C 2.946 177.987 174.990 0.085 0.000 1.262 134 C CA 0.769 59.881 59.018 0.156 0.000 1.733 134 C CB -0.924 26.899 27.740 0.138 0.000 2.010 134 C HN 0.602 nan 8.230 nan 0.000 0.483 135 A N -0.133 122.701 122.820 0.023 0.000 1.902 135 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 135 A C 2.061 179.651 177.584 0.010 0.000 1.181 135 A CA 2.207 54.254 52.037 0.018 0.000 0.623 135 A CB -0.670 18.331 19.000 0.002 0.000 0.818 135 A HN 0.593 nan 8.150 nan 0.000 0.443 136 Q N -1.302 118.468 119.800 -0.051 0.000 2.079 136 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 136 Q C 1.737 177.762 176.000 0.041 0.000 0.974 136 Q CA 1.918 57.690 55.803 -0.052 0.000 0.840 136 Q CB -0.537 28.108 28.738 -0.155 0.000 0.898 136 Q HN 0.693 nan 8.270 nan 0.000 0.430 137 Y N 0.286 120.630 120.300 0.074 0.000 2.181 137 Y HA -0.135 4.415 4.550 -0.001 0.000 0.288 137 Y C 2.201 178.100 175.900 -0.002 0.000 1.146 137 Y CA 1.480 59.598 58.100 0.029 0.000 1.164 137 Y CB -0.637 37.827 38.460 0.006 0.000 0.982 137 Y HN 0.115 nan 8.280 nan 0.000 0.515 138 K N 1.117 121.620 120.400 0.171 0.000 2.009 138 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 138 K C 2.124 178.767 176.600 0.072 0.000 1.049 138 K CA 1.904 58.249 56.287 0.097 0.000 0.929 138 K CB -0.330 32.216 32.500 0.077 0.000 0.714 138 K HN 0.179 nan 8.250 nan 0.000 0.440 139 K N -0.100 120.342 120.400 0.069 0.000 2.152 139 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 139 K C 0.224 176.863 176.600 0.064 0.000 1.048 139 K CA 1.799 58.120 56.287 0.056 0.000 0.933 139 K CB -0.014 32.514 32.500 0.047 0.000 0.721 139 K HN 0.193 nan 8.250 nan 0.000 0.447 140 D N -1.043 119.411 120.400 0.090 0.000 2.358 140 D HA 0.128 4.768 4.640 -0.001 0.000 0.224 140 D C 0.783 177.081 176.300 -0.003 0.000 1.123 140 D CA 0.732 54.779 54.000 0.078 0.000 0.833 140 D CB 0.948 41.854 40.800 0.176 0.000 0.946 140 D HN 0.505 nan 8.370 nan 0.000 0.505 141 G N 0.329 109.133 108.800 0.007 0.000 2.307 141 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.210 141 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.210 141 G C 0.613 175.494 174.900 -0.031 0.000 1.005 141 G CA -0.088 45.001 45.100 -0.020 0.000 0.634 141 G HN 0.570 nan 8.290 nan 0.000 0.496 142 A N 0.417 123.206 122.820 -0.050 0.000 2.401 142 A HA 0.593 4.913 4.320 -0.001 0.000 0.259 142 A C 0.749 178.327 177.584 -0.010 0.000 1.103 142 A CA 0.855 52.836 52.037 -0.093 0.000 0.789 142 A CB 0.373 19.264 19.000 -0.182 0.000 1.035 142 A HN 0.176 nan 8.150 nan 0.000 0.491 143 D N 0.103 120.520 120.400 0.028 0.000 2.479 143 D HA 0.213 4.852 4.640 -0.001 0.000 0.216 143 D C -0.373 176.061 176.300 0.224 0.000 1.110 143 D CA 0.805 54.881 54.000 0.128 0.000 0.841 143 D CB 0.404 41.299 40.800 0.159 0.000 1.040 143 D HN 0.546 nan 8.370 nan 0.000 0.505 144 F N 0.048 120.001 119.950 0.004 0.000 2.643 144 F HA 0.799 5.326 4.527 -0.000 0.000 0.314 144 F C -1.301 174.515 175.800 0.027 0.000 1.096 144 F CA -1.557 56.451 58.000 0.013 0.000 0.953 144 F CB 1.180 40.181 39.000 0.001 0.000 1.345 144 F HN -0.188 nan 8.300 nan 0.000 0.468 145 A N 1.710 124.632 122.820 0.170 0.000 2.486 145 A HA 0.850 5.170 4.320 -0.001 0.000 0.289 145 A C -1.587 176.191 177.584 0.323 0.000 1.176 145 A CA -0.989 51.118 52.037 0.117 0.000 0.757 145 A CB 2.118 21.265 19.000 0.245 0.000 1.337 145 A HN 0.892 nan 8.150 nan 0.000 0.423 146 K N 0.321 120.875 120.400 0.257 0.000 2.464 146 K HA 0.433 4.753 4.320 -0.001 0.000 0.253 146 K C -2.278 174.379 176.600 0.095 0.000 0.933 146 K CA -0.439 55.988 56.287 0.234 0.000 0.801 146 K CB 2.010 34.597 32.500 0.145 0.000 1.271 146 K HN 0.763 nan 8.250 nan 0.000 0.430 147 W N 5.443 126.536 121.300 -0.344 0.000 2.968 147 W HA 0.369 5.029 4.660 0.000 0.000 0.337 147 W C -1.708 174.620 176.519 -0.320 0.000 1.060 147 W CA -0.576 56.420 57.345 -0.581 0.000 1.240 147 W CB 1.348 29.872 29.460 -1.559 0.000 1.370 147 W HN 0.660 nan 8.180 nan 0.000 0.459 148 R N 5.128 125.501 120.500 -0.211 0.000 2.338 148 R HA 0.632 4.972 4.340 -0.001 0.000 0.317 148 R C -1.228 175.023 176.300 -0.081 0.000 0.968 148 R CA -0.006 56.045 56.100 -0.082 0.000 0.849 148 R CB 0.958 31.202 30.300 -0.093 0.000 1.128 148 R HN 0.444 nan 8.270 nan 0.000 0.448 149 C N 3.968 123.305 119.300 0.061 0.000 2.411 149 C HA 0.605 5.065 4.460 -0.001 0.000 0.330 149 C C -0.565 174.441 174.990 0.027 0.000 1.224 149 C CA -0.580 58.480 59.018 0.070 0.000 1.770 149 C CB 1.599 29.418 27.740 0.132 0.000 2.297 149 C HN 0.563 nan 8.230 nan 0.000 0.507 150 V N 4.733 124.655 119.914 0.014 0.000 2.487 150 V HA 0.562 4.681 4.120 -0.001 0.000 0.298 150 V C -0.345 175.756 176.094 0.012 0.000 1.028 150 V CA -0.294 62.011 62.300 0.009 0.000 0.860 150 V CB 1.357 33.179 31.823 -0.002 0.000 0.991 150 V HN 0.686 nan 8.190 nan 0.000 0.427 151 L N 3.800 125.028 121.223 0.009 0.000 2.341 151 L HA 0.743 5.083 4.340 -0.001 0.000 0.267 151 L C -0.514 176.354 176.870 -0.003 0.000 1.009 151 L CA -0.850 53.993 54.840 0.004 0.000 0.819 151 L CB 2.416 44.476 42.059 0.000 0.000 1.323 151 L HN 0.579 nan 8.230 nan 0.000 0.425 152 K N 1.524 121.919 120.400 -0.007 0.000 2.422 152 K HA 0.591 4.911 4.320 -0.001 0.000 0.251 152 K C -1.335 175.237 176.600 -0.045 0.000 0.933 152 K CA -0.431 55.846 56.287 -0.016 0.000 0.798 152 K CB 1.787 34.289 32.500 0.003 0.000 1.238 152 K HN 0.483 nan 8.250 nan 0.000 0.428 153 I N 3.759 124.268 120.570 -0.101 0.000 2.312 153 I HA 0.407 4.577 4.170 -0.001 0.000 0.291 153 I C 0.525 176.587 176.117 -0.091 0.000 1.031 153 I CA -0.107 61.087 61.300 -0.177 0.000 1.293 153 I CB 1.235 38.921 38.000 -0.523 0.000 1.403 153 I HN 0.824 nan 8.210 nan 0.000 0.484 154 G N 3.860 112.623 108.800 -0.062 0.000 2.870 154 G HA2 0.242 4.202 3.960 -0.001 0.000 0.299 154 G HA3 0.242 4.202 3.960 -0.001 0.000 0.299 154 G C 0.112 174.956 174.900 -0.094 0.000 1.324 154 G CA -0.205 44.864 45.100 -0.052 0.000 0.808 154 G HN 0.446 nan 8.290 nan 0.000 0.535 155 E N -0.747 119.338 120.200 -0.191 0.000 2.110 155 E HA -0.072 4.277 4.350 -0.001 0.000 0.193 155 E C 1.193 177.587 176.600 -0.345 0.000 0.988 155 E CA 1.501 57.700 56.400 -0.336 0.000 0.804 155 E CB 0.042 29.406 29.700 -0.560 0.000 0.745 155 E HN 0.455 nan 8.360 nan 0.000 0.458 156 H N -1.413 117.664 119.070 0.011 0.000 2.785 156 H HA 0.288 4.844 4.556 -0.001 0.000 0.268 156 H C -0.195 175.140 175.328 0.013 0.000 1.153 156 H CA 0.656 56.712 56.048 0.012 0.000 1.111 156 H CB 0.016 29.785 29.762 0.012 0.000 1.633 156 H HN 0.113 nan 8.280 nan 0.000 0.576 157 T N -1.099 113.496 114.554 0.067 0.000 2.906 157 T HA 0.438 4.788 4.350 -0.001 0.000 0.295 157 T C -3.171 171.537 174.700 0.014 0.000 1.075 157 T CA -2.290 59.837 62.100 0.044 0.000 1.005 157 T CB 3.353 72.239 68.868 0.030 0.000 1.136 157 T HN -0.179 nan 8.240 nan 0.000 0.498 158 P HA 0.237 nan 4.420 nan 0.000 0.276 158 P C 0.136 177.460 177.300 0.040 0.000 1.230 158 P CA -0.216 62.898 63.100 0.023 0.000 0.776 158 P CB 0.850 32.556 31.700 0.010 0.000 0.888 159 S N 1.983 117.709 115.700 0.043 0.000 2.624 159 S HA 0.377 4.847 4.470 -0.001 0.000 0.263 159 S C 1.637 176.257 174.600 0.034 0.000 1.287 159 S CA -0.060 58.167 58.200 0.046 0.000 0.990 159 S CB 0.525 63.751 63.200 0.044 0.000 0.950 159 S HN 0.507 nan 8.310 nan 0.000 0.561 160 A N 0.710 123.550 122.820 0.032 0.000 1.908 160 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 160 A C 2.051 179.648 177.584 0.021 0.000 1.181 160 A CA 1.740 53.792 52.037 0.025 0.000 0.627 160 A CB -1.125 17.889 19.000 0.024 0.000 0.818 160 A HN 0.947 nan 8.150 nan 0.000 0.445 161 L N -0.189 121.047 121.223 0.022 0.000 1.994 161 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 161 L C 2.679 179.562 176.870 0.021 0.000 1.071 161 L CA 2.445 57.298 54.840 0.021 0.000 0.745 161 L CB -0.976 41.095 42.059 0.021 0.000 0.892 161 L HN 0.340 nan 8.230 nan 0.000 0.431 162 A N -0.262 122.572 122.820 0.023 0.000 1.908 162 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 162 A C 2.298 179.893 177.584 0.017 0.000 1.181 162 A CA 2.223 54.274 52.037 0.023 0.000 0.627 162 A CB -0.938 18.076 19.000 0.023 0.000 0.818 162 A HN 0.553 nan 8.150 nan 0.000 0.445 163 I N -0.998 119.580 120.570 0.013 0.000 2.179 163 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 163 I C 2.781 178.898 176.117 -0.000 0.000 1.088 163 I CA 1.652 62.954 61.300 0.003 0.000 1.357 163 I CB -0.336 37.665 38.000 0.001 0.000 1.051 163 I HN 0.407 nan 8.210 nan 0.000 0.409 164 M N 0.945 120.549 119.600 0.006 0.000 2.086 164 M HA -0.237 4.243 4.480 -0.001 0.000 0.261 164 M C 2.217 178.521 176.300 0.006 0.000 1.067 164 M CA 2.124 57.427 55.300 0.006 0.000 1.116 164 M CB -0.728 31.880 32.600 0.013 0.000 1.348 164 M HN 0.156 nan 8.290 nan 0.000 0.407 165 E N 0.820 121.029 120.200 0.014 0.000 2.051 165 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 165 E C 1.642 178.253 176.600 0.017 0.000 0.991 165 E CA 1.915 58.327 56.400 0.020 0.000 0.799 165 E CB -0.570 29.148 29.700 0.030 0.000 0.748 165 E HN 0.570 nan 8.360 nan 0.000 0.449 166 N N 0.034 118.747 118.700 0.020 0.000 2.188 166 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 166 N C 1.632 177.130 175.510 -0.019 0.000 1.018 166 N CA 1.289 54.357 53.050 0.029 0.000 0.858 166 N CB -0.194 38.314 38.487 0.035 0.000 0.989 166 N HN 0.320 nan 8.380 nan 0.000 0.426 167 A N 1.282 124.077 122.820 -0.042 0.000 1.898 167 A HA -0.151 4.169 4.320 -0.001 0.000 0.216 167 A C 2.120 179.625 177.584 -0.133 0.000 1.181 167 A CA 1.505 53.488 52.037 -0.089 0.000 0.620 167 A CB -0.695 18.263 19.000 -0.071 0.000 0.819 167 A HN 0.299 nan 8.150 nan 0.000 0.442 168 N N -0.405 118.238 118.700 -0.095 0.000 2.106 168 N HA -0.127 4.613 4.740 -0.001 0.000 0.188 168 N C 1.546 176.914 175.510 -0.237 0.000 1.029 168 N CA 1.569 54.538 53.050 -0.136 0.000 0.848 168 N CB -0.282 38.198 38.487 -0.012 0.000 1.007 168 N HN 0.141 nan 8.380 nan 0.000 0.423 169 V N 0.341 120.168 119.914 -0.145 0.000 2.515 169 V HA -0.075 4.044 4.120 -0.001 0.000 0.250 169 V C 2.010 177.853 176.094 -0.419 0.000 1.058 169 V CA 1.177 63.363 62.300 -0.191 0.000 1.064 169 V CB -0.360 31.472 31.823 0.015 0.000 0.675 169 V HN 0.358 nan 8.190 nan 0.000 0.461 170 L N -0.065 120.954 121.223 -0.339 0.000 2.046 170 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 170 L C 2.737 179.426 176.870 -0.302 0.000 1.077 170 L CA 1.666 56.289 54.840 -0.361 0.000 0.747 170 L CB -0.737 41.207 42.059 -0.192 0.000 0.896 170 L HN 0.426 nan 8.230 nan 0.000 0.432 171 A N -0.454 122.133 122.820 -0.388 0.000 1.902 171 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 171 A C 2.362 179.647 177.584 -0.498 0.000 1.181 171 A CA 1.170 52.916 52.037 -0.485 0.000 0.623 171 A CB -0.366 18.170 19.000 -0.773 0.000 0.818 171 A HN 0.225 nan 8.150 nan 0.000 0.443 172 R N -1.312 118.875 120.500 -0.522 0.000 2.073 172 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 172 R C 2.108 178.257 176.300 -0.252 0.000 1.134 172 R CA 1.843 57.769 56.100 -0.291 0.000 0.952 172 R CB -1.233 28.946 30.300 -0.202 0.000 0.850 172 R HN 0.789 nan 8.270 nan 0.000 0.433 173 Y N 1.104 121.084 120.300 -0.532 0.000 2.128 173 Y HA -0.216 4.334 4.550 -0.001 0.000 0.284 173 Y C 2.183 177.918 175.900 -0.276 0.000 1.154 173 Y CA 1.559 59.332 58.100 -0.544 0.000 1.149 173 Y CB -0.607 37.180 38.460 -1.122 0.000 0.976 173 Y HN 0.052 nan 8.280 nan 0.000 0.505 174 A N -0.290 122.130 122.820 -0.666 0.000 1.902 174 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 174 A C 2.546 179.933 177.584 -0.329 0.000 1.181 174 A CA 2.102 53.775 52.037 -0.606 0.000 0.623 174 A CB -1.547 17.260 19.000 -0.322 0.000 0.818 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 S N -0.360 115.216 115.700 -0.206 0.000 2.353 175 S HA -0.149 4.321 4.470 -0.001 0.000 0.222 175 S C 1.925 176.478 174.600 -0.077 0.000 1.035 175 S CA 1.572 59.724 58.200 -0.079 0.000 1.025 175 S CB -0.536 62.662 63.200 -0.004 0.000 0.902 175 S HN 0.480 nan 8.310 nan 0.000 0.440 176 I N 0.920 121.429 120.570 -0.101 0.000 2.226 176 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 176 I C 2.617 178.696 176.117 -0.063 0.000 1.100 176 I CA 1.002 62.269 61.300 -0.055 0.000 1.374 176 I CB -0.576 37.410 38.000 -0.024 0.000 1.057 176 I HN 0.427 nan 8.210 nan 0.000 0.413 177 C N 0.374 119.583 119.300 -0.153 0.000 2.413 177 C HA -0.196 4.264 4.460 -0.001 0.000 0.276 177 C C 2.837 177.794 174.990 -0.056 0.000 1.236 177 C CA 0.953 59.900 59.018 -0.120 0.000 1.735 177 C CB -1.133 26.439 27.740 -0.279 0.000 2.031 177 C HN 0.520 nan 8.230 nan 0.000 0.474 178 Q N -0.233 119.527 119.800 -0.066 0.000 2.226 178 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 178 Q C 2.211 178.214 176.000 0.005 0.000 0.975 178 Q CA 0.972 56.772 55.803 -0.005 0.000 0.866 178 Q CB -0.246 28.505 28.738 0.021 0.000 0.915 178 Q HN 0.673 nan 8.270 nan 0.000 0.440 179 Q N 0.309 120.107 119.800 -0.004 0.000 2.369 179 Q HA -0.054 4.286 4.340 -0.001 0.000 0.206 179 Q C 0.353 176.358 176.000 0.009 0.000 0.963 179 Q CA 0.969 56.774 55.803 0.003 0.000 0.894 179 Q CB 0.077 28.818 28.738 0.004 0.000 0.965 179 Q HN 0.407 nan 8.270 nan 0.000 0.475 180 N N -1.030 117.679 118.700 0.015 0.000 2.275 180 N HA 0.225 4.965 4.740 -0.001 0.000 0.236 180 N C 0.304 175.836 175.510 0.036 0.000 1.154 180 N CA 0.477 53.543 53.050 0.026 0.000 0.866 180 N CB 1.208 39.717 38.487 0.037 0.000 1.093 180 N HN 0.205 nan 8.380 nan 0.000 0.515 181 G N 0.580 109.399 108.800 0.033 0.000 2.179 181 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.257 181 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.257 181 G C -0.232 174.705 174.900 0.061 0.000 1.010 181 G CA -0.074 45.052 45.100 0.044 0.000 0.736 181 G HN 0.232 nan 8.290 nan 0.000 0.513 182 I N 0.859 121.463 120.570 0.058 0.000 2.354 182 I HA 0.346 4.516 4.170 -0.001 0.000 0.292 182 I C 0.777 176.936 176.117 0.070 0.000 0.989 182 I CA -1.179 60.167 61.300 0.077 0.000 1.188 182 I CB 1.600 39.646 38.000 0.077 0.000 1.342 182 I HN -0.141 nan 8.210 nan 0.000 0.457 183 V N 9.381 129.367 119.914 0.121 0.000 2.439 183 V HA 0.174 4.294 4.120 -0.001 0.000 0.271 183 V C -1.904 174.257 176.094 0.113 0.000 1.040 183 V CA -1.097 61.264 62.300 0.101 0.000 1.002 183 V CB 0.886 32.769 31.823 0.100 0.000 1.000 183 V HN 0.568 nan 8.190 nan 0.000 0.477 184 P HA 0.374 nan 4.420 nan 0.000 0.293 184 P C -0.616 176.762 177.300 0.129 0.000 1.300 184 P CA -0.336 62.758 63.100 -0.010 0.000 0.792 184 P CB 1.253 32.692 31.700 -0.434 0.000 0.925 185 I N 3.879 124.627 120.570 0.298 0.000 2.312 185 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 185 I C 0.369 176.649 176.117 0.272 0.000 1.031 185 I CA -0.858 60.568 61.300 0.209 0.000 1.293 185 I CB 1.373 39.500 38.000 0.213 0.000 1.403 185 I HN 0.027 nan 8.210 nan 0.000 0.484 186 V N 6.959 126.964 119.914 0.151 0.000 2.389 186 V HA 0.114 4.234 4.120 -0.001 0.000 0.264 186 V C 0.410 176.532 176.094 0.048 0.000 1.049 186 V CA -0.301 62.071 62.300 0.119 0.000 0.932 186 V CB 0.866 32.679 31.823 -0.016 0.000 1.011 186 V HN 0.709 nan 8.190 nan 0.000 0.475 187 E N 8.577 128.821 120.200 0.073 0.000 2.121 187 E HA 0.355 4.705 4.350 -0.001 0.000 0.255 187 E C -2.588 174.040 176.600 0.046 0.000 0.906 187 E CA -1.955 54.475 56.400 0.050 0.000 0.745 187 E CB 1.705 31.443 29.700 0.063 0.000 1.155 187 E HN 0.445 nan 8.360 nan 0.000 0.424 188 P HA 0.195 nan 4.420 nan 0.000 0.220 188 P C -0.935 176.376 177.300 0.019 0.000 1.828 188 P CA -0.361 62.746 63.100 0.012 0.000 1.159 188 P CB 0.354 32.039 31.700 -0.025 0.000 1.758 189 E N 3.868 124.085 120.200 0.029 0.000 2.223 189 E HA 0.228 4.577 4.350 -0.001 0.000 0.282 189 E C -0.618 175.995 176.600 0.022 0.000 1.046 189 E CA -0.570 55.850 56.400 0.033 0.000 0.857 189 E CB 0.395 30.117 29.700 0.038 0.000 1.055 189 E HN 0.371 nan 8.360 nan 0.000 0.409 190 I N 6.484 127.066 120.570 0.020 0.000 2.297 190 I HA 0.137 4.307 4.170 -0.001 0.000 0.291 190 I C 0.247 176.369 176.117 0.007 0.000 1.033 190 I CA -0.592 60.710 61.300 0.003 0.000 1.253 190 I CB 0.687 38.682 38.000 -0.008 0.000 1.396 190 I HN 0.492 nan 8.210 nan 0.000 0.476 191 L N 8.605 129.832 121.223 0.007 0.000 2.499 191 L HA 0.078 4.417 4.340 -0.001 0.000 0.281 191 L C -1.069 175.809 176.870 0.015 0.000 1.234 191 L CA -0.849 54.001 54.840 0.016 0.000 0.839 191 L CB 0.173 42.249 42.059 0.028 0.000 1.104 191 L HN 0.476 nan 8.230 nan 0.000 0.500 192 P HA 0.039 nan 4.420 nan 0.000 0.255 192 P C -0.437 176.806 177.300 -0.095 0.000 1.248 192 P CA -0.095 62.913 63.100 -0.152 0.000 0.807 192 P CB 0.187 31.577 31.700 -0.516 0.000 1.150 193 D N 1.290 121.725 120.400 0.057 0.000 2.488 193 D HA 0.367 5.007 4.640 -0.001 0.000 0.238 193 D C 1.391 177.803 176.300 0.186 0.000 1.138 193 D CA 1.505 55.581 54.000 0.127 0.000 0.873 193 D CB 0.089 40.955 40.800 0.110 0.000 1.183 193 D HN 0.248 nan 8.370 nan 0.000 0.458 194 G N 1.905 110.777 108.800 0.119 0.000 2.423 194 G HA2 0.018 3.977 3.960 -0.001 0.000 0.684 194 G HA3 0.018 3.977 3.960 -0.001 0.000 0.684 194 G C -0.448 174.431 174.900 -0.034 0.000 1.309 194 G CA -0.204 44.969 45.100 0.122 0.000 0.950 194 G HN 0.519 nan 8.290 nan 0.000 0.587 195 D N -1.069 119.328 120.400 -0.005 0.000 2.388 195 D HA 0.125 4.765 4.640 -0.001 0.000 0.221 195 D C 1.056 177.306 176.300 -0.082 0.000 1.133 195 D CA 0.284 54.243 54.000 -0.067 0.000 0.831 195 D CB -0.482 40.312 40.800 -0.010 0.000 0.962 195 D HN 0.869 nan 8.370 nan 0.000 0.502 196 H N 0.073 119.149 119.070 0.009 0.000 2.757 196 H HA 0.267 4.823 4.556 -0.000 0.000 0.370 196 H C -0.061 175.280 175.328 0.022 0.000 1.172 196 H CA -0.154 55.899 56.048 0.008 0.000 1.426 196 H CB 0.583 30.344 29.762 -0.003 0.000 1.438 196 H HN 0.111 nan 8.280 nan 0.000 0.612 197 D N 1.098 121.566 120.400 0.112 0.000 2.506 197 D HA 0.017 4.657 4.640 -0.001 0.000 0.272 197 D C 1.378 177.704 176.300 0.044 0.000 1.214 197 D CA -0.883 53.175 54.000 0.097 0.000 1.067 197 D CB 0.737 41.642 40.800 0.174 0.000 1.117 197 D HN 0.426 nan 8.370 nan 0.000 0.578 198 L N -0.267 120.869 121.223 -0.145 0.000 2.046 198 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 198 L C 2.026 178.853 176.870 -0.073 0.000 1.077 198 L CA 1.846 56.502 54.840 -0.306 0.000 0.747 198 L CB -0.614 40.929 42.059 -0.859 0.000 0.896 198 L HN 0.379 nan 8.230 nan 0.000 0.432 199 K N -0.903 119.489 120.400 -0.013 0.000 2.063 199 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 199 K C 2.274 178.921 176.600 0.079 0.000 1.048 199 K CA 1.550 57.854 56.287 0.028 0.000 0.928 199 K CB -0.276 32.232 32.500 0.014 0.000 0.713 199 K HN 0.162 nan 8.250 nan 0.000 0.442 200 R N 1.360 121.908 120.500 0.080 0.000 2.073 200 R HA -0.142 4.197 4.340 -0.001 0.000 0.234 200 R C 2.409 178.771 176.300 0.102 0.000 1.134 200 R CA 1.731 57.885 56.100 0.089 0.000 0.952 200 R CB -1.064 29.297 30.300 0.101 0.000 0.850 200 R HN 0.337 nan 8.270 nan 0.000 0.433 201 C N 0.298 119.663 119.300 0.109 0.000 2.429 201 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 201 C C 2.685 177.717 174.990 0.069 0.000 1.262 201 C CA 1.356 60.411 59.018 0.062 0.000 1.733 201 C CB -0.954 26.845 27.740 0.099 0.000 2.010 201 C HN 0.681 nan 8.230 nan 0.000 0.483 202 Q N -1.446 118.407 119.800 0.087 0.000 2.096 202 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 202 Q C 2.067 178.136 176.000 0.114 0.000 0.982 202 Q CA 2.257 58.120 55.803 0.100 0.000 0.850 202 Q CB -0.482 28.331 28.738 0.126 0.000 0.901 202 Q HN 0.878 nan 8.270 nan 0.000 0.422 203 Y N 0.118 120.433 120.300 0.024 0.000 2.145 203 Y HA -0.235 4.315 4.550 -0.001 0.000 0.286 203 Y C 2.003 177.910 175.900 0.012 0.000 1.145 203 Y CA 1.716 59.829 58.100 0.022 0.000 1.148 203 Y CB -0.262 38.206 38.460 0.015 0.000 0.981 203 Y HN -0.059 nan 8.280 nan 0.000 0.507 204 V N -0.485 119.502 119.914 0.121 0.000 2.343 204 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 204 V C 2.255 178.321 176.094 -0.047 0.000 1.051 204 V CA 2.382 64.691 62.300 0.015 0.000 1.036 204 V CB -1.148 30.690 31.823 0.025 0.000 0.654 204 V HN 0.481 nan 8.190 nan 0.000 0.451 205 T N -0.304 114.241 114.554 -0.015 0.000 2.746 205 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 205 T C 1.813 176.497 174.700 -0.027 0.000 1.039 205 T CA 1.768 63.864 62.100 -0.007 0.000 1.142 205 T CB -0.253 68.630 68.868 0.026 0.000 0.866 205 T HN 0.602 nan 8.240 nan 0.000 0.444 206 E N 0.574 120.742 120.200 -0.053 0.000 2.077 206 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 206 E C 2.406 178.941 176.600 -0.107 0.000 0.989 206 E CA 0.793 57.152 56.400 -0.068 0.000 0.800 206 E CB 0.026 29.674 29.700 -0.087 0.000 0.746 206 E HN 0.236 nan 8.360 nan 0.000 0.452 207 K N 0.462 120.743 120.400 -0.197 0.000 2.057 207 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 207 K C 2.235 178.787 176.600 -0.079 0.000 1.050 207 K CA 0.613 56.796 56.287 -0.174 0.000 0.935 207 K CB -0.587 31.761 32.500 -0.253 0.000 0.715 207 K HN 0.056 nan 8.250 nan 0.000 0.439 208 V N 2.045 121.922 119.914 -0.061 0.000 2.307 208 V HA -0.198 3.922 4.120 -0.001 0.000 0.245 208 V C 2.466 178.546 176.094 -0.023 0.000 1.045 208 V CA 1.427 63.706 62.300 -0.035 0.000 1.024 208 V CB -0.453 31.354 31.823 -0.027 0.000 0.651 208 V HN 0.177 nan 8.190 nan 0.000 0.449 209 L N 0.003 121.227 121.223 0.002 0.000 2.083 209 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 209 L C 2.710 179.657 176.870 0.129 0.000 1.083 209 L CA 1.491 56.369 54.840 0.064 0.000 0.752 209 L CB -0.810 41.311 42.059 0.103 0.000 0.899 209 L HN 0.382 nan 8.230 nan 0.000 0.433 210 A N 0.092 122.955 122.820 0.071 0.000 1.902 210 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 210 A C 2.539 180.157 177.584 0.057 0.000 1.181 210 A CA 1.693 53.777 52.037 0.078 0.000 0.623 210 A CB -0.585 18.428 19.000 0.021 0.000 0.818 210 A HN 0.400 nan 8.150 nan 0.000 0.443 211 A N -0.589 122.237 122.820 0.009 0.000 1.898 211 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 211 A C 2.223 179.781 177.584 -0.043 0.000 1.181 211 A CA 1.653 53.684 52.037 -0.010 0.000 0.620 211 A CB -0.942 18.045 19.000 -0.021 0.000 0.819 211 A HN 0.362 nan 8.150 nan 0.000 0.442 212 V N -1.346 118.511 119.914 -0.095 0.000 2.287 212 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 212 V C 2.393 178.285 176.094 -0.337 0.000 1.053 212 V CA 2.172 64.328 62.300 -0.240 0.000 1.027 212 V CB -1.026 30.589 31.823 -0.347 0.000 0.646 212 V HN 0.670 nan 8.190 nan 0.000 0.447 213 Y N 0.142 120.424 120.300 -0.030 0.000 2.373 213 Y HA -0.129 4.421 4.550 -0.000 0.000 0.293 213 Y C 2.390 178.286 175.900 -0.007 0.000 1.129 213 Y CA 1.569 59.657 58.100 -0.022 0.000 1.226 213 Y CB -0.342 38.106 38.460 -0.020 0.000 1.000 213 Y HN 0.169 nan 8.280 nan 0.000 0.549 214 K N 0.831 121.285 120.400 0.089 0.000 2.057 214 K HA -0.072 4.248 4.320 -0.001 0.000 0.206 214 K C 2.128 178.751 176.600 0.038 0.000 1.050 214 K CA 1.393 57.717 56.287 0.062 0.000 0.935 214 K CB -0.596 31.930 32.500 0.043 0.000 0.715 214 K HN 0.150 nan 8.250 nan 0.000 0.439 215 A N 0.772 123.596 122.820 0.008 0.000 1.898 215 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 215 A C 2.219 179.825 177.584 0.036 0.000 1.181 215 A CA 1.464 53.519 52.037 0.029 0.000 0.620 215 A CB -0.660 18.309 19.000 -0.051 0.000 0.819 215 A HN 0.313 nan 8.150 nan 0.000 0.442 216 L N -0.549 120.646 121.223 -0.048 0.000 2.083 216 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 216 L C 2.928 179.826 176.870 0.046 0.000 1.083 216 L CA 1.578 56.398 54.840 -0.034 0.000 0.752 216 L CB -0.505 41.510 42.059 -0.073 0.000 0.899 216 L HN 0.545 nan 8.230 nan 0.000 0.433 217 S N -0.212 115.526 115.700 0.062 0.000 2.368 217 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 217 S C 1.605 176.193 174.600 -0.021 0.000 1.029 217 S CA 1.450 59.687 58.200 0.061 0.000 0.988 217 S CB -0.165 63.080 63.200 0.075 0.000 0.838 217 S HN 0.381 nan 8.310 nan 0.000 0.462 218 D N 0.523 120.899 120.400 -0.039 0.000 2.178 218 D HA -0.065 4.575 4.640 -0.001 0.000 0.201 218 D C 1.310 177.328 176.300 -0.469 0.000 0.980 218 D CA 1.057 54.951 54.000 -0.177 0.000 0.842 218 D CB -0.428 40.317 40.800 -0.092 0.000 0.948 218 D HN 0.624 nan 8.370 nan 0.000 0.472 219 H N -0.741 118.134 119.070 -0.325 0.000 2.526 219 H HA 0.082 4.637 4.556 -0.001 0.000 0.274 219 H C -0.183 174.990 175.328 -0.257 0.000 0.999 219 H CA 0.080 55.933 56.048 -0.325 0.000 1.157 219 H CB 0.029 29.699 29.762 -0.152 0.000 1.407 219 H HN 0.383 nan 8.280 nan 0.000 0.568 220 H N -0.420 118.712 119.070 0.103 0.000 2.819 220 H HA -0.121 4.434 4.556 -0.001 0.000 0.315 220 H C -0.210 175.176 175.328 0.098 0.000 1.242 220 H CA -0.124 55.975 56.048 0.085 0.000 1.157 220 H CB -1.549 28.251 29.762 0.063 0.000 1.451 220 H HN 0.230 nan 8.280 nan 0.000 0.430 221 I N 1.029 121.694 120.570 0.159 0.000 2.441 221 I HA -0.022 4.148 4.170 -0.001 0.000 0.287 221 I C 0.921 177.149 176.117 0.186 0.000 1.049 221 I CA -0.360 61.019 61.300 0.131 0.000 1.381 221 I CB -0.106 37.923 38.000 0.048 0.000 1.409 221 I HN 0.231 nan 8.210 nan 0.000 0.523 222 Y N 6.827 127.156 120.300 0.048 0.000 2.613 222 Y HA 0.198 4.747 4.550 -0.001 0.000 0.354 222 Y C 0.915 176.843 175.900 0.047 0.000 1.063 222 Y CA -0.170 57.959 58.100 0.048 0.000 1.384 222 Y CB 0.349 38.831 38.460 0.037 0.000 1.199 222 Y HN 0.516 nan 8.280 nan 0.000 0.517 223 L N 3.078 124.227 121.223 -0.123 0.000 2.081 223 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 223 L C 1.704 178.383 176.870 -0.318 0.000 1.080 223 L CA 1.627 56.384 54.840 -0.139 0.000 0.754 223 L CB -0.220 41.821 42.059 -0.031 0.000 0.893 223 L HN 0.505 nan 8.230 nan 0.000 0.433 224 E N 0.244 120.047 120.200 -0.662 0.000 2.204 224 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 224 E C 1.798 178.127 176.600 -0.452 0.000 0.990 224 E CA 1.084 57.138 56.400 -0.576 0.000 0.821 224 E CB -0.271 29.034 29.700 -0.659 0.000 0.750 224 E HN 0.448 nan 8.360 nan 0.000 0.477 225 G N 0.479 108.954 108.800 -0.542 0.000 3.518 225 G HA2 0.115 4.075 3.960 -0.001 0.000 0.273 225 G HA3 0.115 4.075 3.960 -0.001 0.000 0.273 225 G C 0.005 174.877 174.900 -0.046 0.000 1.199 225 G CA 0.336 45.398 45.100 -0.063 0.000 0.899 225 G HN 0.237 nan 8.290 nan 0.000 0.533 226 T N -2.398 112.092 114.554 -0.107 0.000 2.865 226 T HA 0.773 5.123 4.350 -0.001 0.000 0.294 226 T C -0.836 173.806 174.700 -0.095 0.000 1.119 226 T CA -0.854 61.205 62.100 -0.069 0.000 1.007 226 T CB 2.319 71.160 68.868 -0.044 0.000 1.225 226 T HN -0.057 nan 8.240 nan 0.000 0.515 227 L N 0.672 121.849 121.223 -0.077 0.000 2.393 227 L HA 0.725 5.065 4.340 -0.001 0.000 0.260 227 L C -1.467 175.352 176.870 -0.085 0.000 1.002 227 L CA -1.331 53.437 54.840 -0.119 0.000 0.818 227 L CB 2.296 44.259 42.059 -0.159 0.000 1.369 227 L HN 0.644 nan 8.230 nan 0.000 0.412 228 L N 2.305 123.445 121.223 -0.138 0.000 2.341 228 L HA 0.472 4.812 4.340 -0.001 0.000 0.278 228 L C -0.589 176.175 176.870 -0.177 0.000 1.005 228 L CA -0.112 54.652 54.840 -0.126 0.000 0.818 228 L CB 1.400 43.381 42.059 -0.131 0.000 1.259 228 L HN 0.524 nan 8.230 nan 0.000 0.418 229 K N 7.271 127.611 120.400 -0.100 0.000 2.540 229 K HA 0.546 4.866 4.320 -0.001 0.000 0.218 229 K C -2.805 173.777 176.600 -0.030 0.000 1.017 229 K CA -1.542 54.699 56.287 -0.077 0.000 1.029 229 K CB 1.098 33.599 32.500 0.001 0.000 1.348 229 K HN 0.414 nan 8.250 nan 0.000 0.508 230 P HA 0.209 nan 4.420 nan 0.000 0.290 230 P C -1.234 176.174 177.300 0.180 0.000 1.302 230 P CA -0.770 62.356 63.100 0.043 0.000 0.893 230 P CB 1.039 32.743 31.700 0.006 0.000 1.272 231 N N 0.473 119.269 118.700 0.159 0.000 2.513 231 N HA 0.176 4.915 4.740 -0.001 0.000 0.274 231 N C 0.188 175.836 175.510 0.230 0.000 1.189 231 N CA -0.266 52.887 53.050 0.171 0.000 0.975 231 N CB 0.434 38.973 38.487 0.087 0.000 1.157 231 N HN 0.390 nan 8.380 nan 0.000 0.465 232 M N 0.421 120.108 119.600 0.145 0.000 2.202 232 M HA 0.151 4.630 4.480 -0.001 0.000 0.316 232 M C -0.078 176.229 176.300 0.012 0.000 1.138 232 M CA -0.715 54.577 55.300 -0.013 0.000 1.151 232 M CB 0.978 33.452 32.600 -0.210 0.000 1.422 232 M HN 0.212 nan 8.290 nan 0.000 0.471 233 V N 1.613 121.522 119.914 -0.007 0.000 2.368 233 V HA 0.357 4.477 4.120 -0.001 0.000 0.266 233 V C 0.251 176.317 176.094 -0.047 0.000 1.045 233 V CA -0.153 62.148 62.300 0.002 0.000 0.899 233 V CB 0.326 32.165 31.823 0.028 0.000 1.006 233 V HN 1.000 nan 8.190 nan 0.000 0.470 234 T N 4.224 118.746 114.554 -0.053 0.000 2.864 234 T HA 0.648 4.998 4.350 -0.001 0.000 0.299 234 T C -3.079 171.548 174.700 -0.121 0.000 1.166 234 T CA -2.017 60.016 62.100 -0.110 0.000 1.007 234 T CB 2.624 71.440 68.868 -0.086 0.000 1.219 234 T HN 0.367 nan 8.240 nan 0.000 0.506 235 P HA 0.333 nan 4.420 nan 0.000 0.274 235 P C 0.603 177.734 177.300 -0.281 0.000 1.246 235 P CA -0.029 62.953 63.100 -0.196 0.000 0.795 235 P CB 0.160 31.808 31.700 -0.087 0.000 1.006 236 G N 0.027 108.429 108.800 -0.663 0.000 2.636 236 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.246 236 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.246 236 G C 0.972 175.706 174.900 -0.277 0.000 1.216 236 G CA -0.106 44.529 45.100 -0.774 0.000 0.854 236 G HN 0.567 nan 8.290 nan 0.000 0.572 237 H N 1.119 120.111 119.070 -0.130 0.000 2.387 237 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 237 H C 2.556 177.847 175.328 -0.062 0.000 1.090 237 H CA 1.534 57.543 56.048 -0.064 0.000 1.332 237 H CB -0.111 29.634 29.762 -0.028 0.000 1.386 237 H HN 0.471 nan 8.280 nan 0.000 0.516 238 A N 0.037 122.887 122.820 0.051 0.000 2.337 238 A HA 0.096 4.415 4.320 -0.001 0.000 0.227 238 A C 0.903 178.477 177.584 -0.016 0.000 1.259 238 A CA -0.246 51.800 52.037 0.015 0.000 0.870 238 A CB -0.565 18.444 19.000 0.016 0.000 0.927 238 A HN 0.368 nan 8.150 nan 0.000 0.497 239 C N 1.659 120.933 119.300 -0.044 0.000 2.629 239 C HA 0.331 4.791 4.460 -0.001 0.000 0.410 239 C C 2.312 177.303 174.990 0.002 0.000 1.339 239 C CA 0.626 59.625 59.018 -0.031 0.000 1.810 239 C CB -0.539 27.178 27.740 -0.039 0.000 2.549 239 C HN 0.687 nan 8.230 nan 0.000 0.589 240 T N 2.078 116.630 114.554 -0.004 0.000 2.985 240 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 240 T C 0.796 175.477 174.700 -0.031 0.000 1.076 240 T CA 0.761 62.852 62.100 -0.014 0.000 1.135 240 T CB -0.186 68.671 68.868 -0.019 0.000 0.890 240 T HN 0.867 nan 8.240 nan 0.000 0.480 241 Q N 1.510 121.290 119.800 -0.034 0.000 2.352 241 Q HA 0.215 4.555 4.340 -0.001 0.000 0.260 241 Q C -0.824 175.084 176.000 -0.152 0.000 0.976 241 Q CA -0.348 55.379 55.803 -0.127 0.000 0.881 241 Q CB 0.483 29.126 28.738 -0.158 0.000 1.235 241 Q HN 0.135 nan 8.270 nan 0.000 0.419 242 K N 3.128 123.365 120.400 -0.272 0.000 2.203 242 K HA 0.398 4.718 4.320 -0.001 0.000 0.251 242 K C -1.294 175.079 176.600 -0.377 0.000 0.944 242 K CA -0.468 55.710 56.287 -0.181 0.000 0.829 242 K CB 1.210 33.649 32.500 -0.101 0.000 1.125 242 K HN 0.500 nan 8.250 nan 0.000 0.430 243 Y N -0.920 119.345 120.300 -0.058 0.000 2.602 243 Y HA 0.310 4.859 4.550 -0.001 0.000 0.342 243 Y C 0.775 176.611 175.900 -0.106 0.000 1.029 243 Y CA -0.913 57.154 58.100 -0.055 0.000 1.080 243 Y CB 1.765 40.206 38.460 -0.031 0.000 1.284 243 Y HN 0.614 nan 8.280 nan 0.000 0.485 244 S N -1.528 114.228 115.700 0.094 0.000 2.672 244 S HA 0.246 4.715 4.470 -0.001 0.000 0.276 244 S C 0.225 174.799 174.600 -0.043 0.000 1.207 244 S CA -0.440 57.748 58.200 -0.021 0.000 1.002 244 S CB 0.717 63.945 63.200 0.047 0.000 0.998 244 S HN 0.789 nan 8.310 nan 0.000 0.542 245 H N 0.507 119.618 119.070 0.069 0.000 2.421 245 H HA -0.009 4.546 4.556 -0.001 0.000 0.298 245 H C 1.690 177.040 175.328 0.036 0.000 1.087 245 H CA 1.956 58.031 56.048 0.045 0.000 1.330 245 H CB -0.075 29.708 29.762 0.034 0.000 1.388 245 H HN 0.668 nan 8.280 nan 0.000 0.526 246 E N 0.639 120.928 120.200 0.147 0.000 2.153 246 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 246 E C 1.892 178.534 176.600 0.071 0.000 0.988 246 E CA 1.076 57.529 56.400 0.088 0.000 0.811 246 E CB 0.023 29.769 29.700 0.075 0.000 0.746 246 E HN 0.586 nan 8.360 nan 0.000 0.466 247 E N -0.140 120.134 120.200 0.123 0.000 2.072 247 E HA -0.122 4.228 4.350 -0.001 0.000 0.190 247 E C 2.181 178.865 176.600 0.140 0.000 0.982 247 E CA 1.081 57.604 56.400 0.205 0.000 0.803 247 E CB -0.236 29.653 29.700 0.314 0.000 0.755 247 E HN 0.407 nan 8.360 nan 0.000 0.453 248 I N -0.876 119.732 120.570 0.062 0.000 2.394 248 I HA -0.067 4.103 4.170 -0.001 0.000 0.251 248 I C 2.245 178.355 176.117 -0.013 0.000 1.136 248 I CA 1.393 62.690 61.300 -0.004 0.000 1.425 248 I CB -0.200 37.779 38.000 -0.034 0.000 1.079 248 I HN -0.098 nan 8.210 nan 0.000 0.425 249 A N 0.803 123.620 122.820 -0.005 0.000 1.898 249 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 249 A C 2.324 179.867 177.584 -0.067 0.000 1.181 249 A CA 2.086 54.104 52.037 -0.032 0.000 0.620 249 A CB -0.725 18.273 19.000 -0.003 0.000 0.819 249 A HN 0.561 nan 8.150 nan 0.000 0.442 250 M N 0.277 119.794 119.600 -0.138 0.000 2.132 250 M HA 0.026 4.506 4.480 -0.001 0.000 0.263 250 M C 2.101 178.191 176.300 -0.350 0.000 1.065 250 M CA 1.723 56.803 55.300 -0.366 0.000 1.122 250 M CB -0.603 31.551 32.600 -0.744 0.000 1.365 250 M HN 0.347 nan 8.290 nan 0.000 0.411 251 A N -1.311 121.444 122.820 -0.107 0.000 1.930 251 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 251 A C 2.178 179.803 177.584 0.069 0.000 1.175 251 A CA 2.118 54.238 52.037 0.138 0.000 0.627 251 A CB -1.301 17.835 19.000 0.227 0.000 0.815 251 A HN 0.550 nan 8.150 nan 0.000 0.443 252 T N -0.261 114.309 114.554 0.026 0.000 2.674 252 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 252 T C 1.897 176.655 174.700 0.097 0.000 1.039 252 T CA 1.718 63.847 62.100 0.048 0.000 1.150 252 T CB -0.478 68.371 68.868 -0.032 0.000 0.864 252 T HN 0.133 nan 8.240 nan 0.000 0.427 253 V N 1.553 121.516 119.914 0.082 0.000 2.407 253 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 253 V C 2.773 178.946 176.094 0.133 0.000 1.055 253 V CA 1.932 64.319 62.300 0.145 0.000 1.049 253 V CB -1.125 30.762 31.823 0.107 0.000 0.662 253 V HN 0.544 nan 8.190 nan 0.000 0.455 254 T N 0.337 114.925 114.554 0.057 0.000 2.777 254 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 254 T C 2.083 176.846 174.700 0.106 0.000 1.040 254 T CA 1.591 63.733 62.100 0.069 0.000 1.141 254 T CB -0.383 68.515 68.868 0.050 0.000 0.868 254 T HN 0.573 nan 8.240 nan 0.000 0.444 255 A N 1.143 124.024 122.820 0.101 0.000 1.902 255 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 255 A C 2.284 179.913 177.584 0.074 0.000 1.181 255 A CA 1.213 53.301 52.037 0.085 0.000 0.623 255 A CB -0.815 18.231 19.000 0.076 0.000 0.818 255 A HN 0.475 nan 8.150 nan 0.000 0.443 256 L N -1.311 119.959 121.223 0.078 0.000 2.056 256 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 256 L C 2.792 179.777 176.870 0.192 0.000 1.078 256 L CA 1.295 56.130 54.840 -0.008 0.000 0.749 256 L CB -0.420 41.527 42.059 -0.187 0.000 0.901 256 L HN 0.317 nan 8.230 nan 0.000 0.433 257 R N -0.123 120.580 120.500 0.338 0.000 2.152 257 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 257 R C 2.087 178.496 176.300 0.182 0.000 1.117 257 R CA 1.000 57.302 56.100 0.336 0.000 0.981 257 R CB -0.100 30.318 30.300 0.197 0.000 0.870 257 R HN 0.327 nan 8.270 nan 0.000 0.451 258 R N -0.767 119.808 120.500 0.126 0.000 2.317 258 R HA 0.029 4.369 4.340 -0.001 0.000 0.208 258 R C 1.251 177.584 176.300 0.054 0.000 0.914 258 R CA 1.265 57.412 56.100 0.079 0.000 1.060 258 R CB 0.565 30.906 30.300 0.068 0.000 1.015 258 R HN 0.299 nan 8.270 nan 0.000 0.498 259 T N -4.775 109.808 114.554 0.048 0.000 3.098 259 T HA 0.154 4.504 4.350 -0.001 0.000 0.256 259 T C 0.475 175.106 174.700 -0.115 0.000 0.921 259 T CA -0.281 61.826 62.100 0.012 0.000 0.916 259 T CB 0.256 69.151 68.868 0.044 0.000 1.246 259 T HN -0.176 nan 8.240 nan 0.000 0.511 260 V N 4.614 124.433 119.914 -0.159 0.000 2.389 260 V HA 0.383 4.503 4.120 -0.001 0.000 0.264 260 V C -2.489 173.537 176.094 -0.113 0.000 1.049 260 V CA -1.919 60.114 62.300 -0.443 0.000 0.932 260 V CB 0.466 31.935 31.823 -0.589 0.000 1.011 260 V HN 0.254 nan 8.190 nan 0.000 0.475 261 P HA 0.120 nan 4.420 nan 0.000 0.266 261 P C -2.010 175.371 177.300 0.134 0.000 1.195 261 P CA -0.995 62.059 63.100 -0.077 0.000 0.768 261 P CB 0.170 31.778 31.700 -0.153 0.000 0.838 262 P HA -0.196 nan 4.420 nan 0.000 0.219 262 P C 1.109 178.437 177.300 0.047 0.000 1.146 262 P CA 1.612 64.696 63.100 -0.026 0.000 0.808 262 P CB -0.267 31.355 31.700 -0.130 0.000 0.779 263 A N -0.769 122.065 122.820 0.023 0.000 2.070 263 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 263 A C 1.064 178.640 177.584 -0.013 0.000 1.159 263 A CA 0.660 52.692 52.037 -0.007 0.000 0.656 263 A CB -1.273 17.708 19.000 -0.032 0.000 0.800 263 A HN 0.038 nan 8.150 nan 0.000 0.453 264 V N 1.485 121.421 119.914 0.037 0.000 2.493 264 V HA -0.023 4.096 4.120 -0.001 0.000 0.292 264 V C 1.649 177.748 176.094 0.008 0.000 1.016 264 V CA 0.922 63.215 62.300 -0.010 0.000 1.097 264 V CB 0.392 32.165 31.823 -0.084 0.000 0.947 264 V HN 0.562 nan 8.190 nan 0.000 0.479 265 T N 3.713 118.191 114.554 -0.127 0.000 2.788 265 T HA 0.072 4.422 4.350 -0.001 0.000 0.268 265 T C 0.771 175.363 174.700 -0.181 0.000 1.044 265 T CA 1.445 63.397 62.100 -0.247 0.000 1.139 265 T CB -0.032 68.550 68.868 -0.476 0.000 0.867 265 T HN 0.985 nan 8.240 nan 0.000 0.454 266 G N -0.560 108.141 108.800 -0.164 0.000 2.632 266 G HA2 0.496 4.456 3.960 -0.001 0.000 0.292 266 G HA3 0.496 4.456 3.960 -0.001 0.000 0.292 266 G C -2.031 172.712 174.900 -0.262 0.000 1.465 266 G CA -0.703 44.297 45.100 -0.167 0.000 0.824 266 G HN 0.067 nan 8.290 nan 0.000 0.509 267 V N 1.200 120.919 119.914 -0.325 0.000 2.409 267 V HA 0.665 4.785 4.120 -0.001 0.000 0.291 267 V C 0.176 175.954 176.094 -0.527 0.000 1.020 267 V CA -0.361 61.630 62.300 -0.515 0.000 0.848 267 V CB 1.560 32.934 31.823 -0.749 0.000 0.990 267 V HN 1.092 nan 8.190 nan 0.000 0.430 268 T N 1.824 116.105 114.554 -0.455 0.000 3.053 268 T HA 0.570 4.920 4.350 -0.001 0.000 0.363 268 T C -0.461 174.114 174.700 -0.209 0.000 1.239 268 T CA -0.412 61.497 62.100 -0.319 0.000 1.071 268 T CB -0.259 68.459 68.868 -0.250 0.000 1.089 268 T HN 0.125 nan 8.240 nan 0.000 0.527 269 F N 3.191 123.153 119.950 0.020 0.000 2.602 269 F HA 0.339 4.866 4.527 -0.001 0.000 0.367 269 F C 0.874 176.838 175.800 0.273 0.000 1.126 269 F CA -1.126 56.953 58.000 0.132 0.000 1.321 269 F CB 0.190 39.305 39.000 0.192 0.000 1.094 269 F HN 0.543 nan 8.300 nan 0.000 0.594 270 L N 0.366 121.846 121.223 0.427 0.000 2.399 270 L HA 0.511 4.850 4.340 -0.001 0.000 0.266 270 L C 0.856 177.915 176.870 0.315 0.000 1.114 270 L CA -0.218 54.834 54.840 0.354 0.000 0.804 270 L CB 0.873 43.053 42.059 0.201 0.000 1.146 270 L HN 0.598 nan 8.230 nan 0.000 0.451 271 S N -0.488 115.285 115.700 0.122 0.000 2.501 271 S HA 0.171 4.640 4.470 -0.001 0.000 0.220 271 S C 1.394 175.967 174.600 -0.045 0.000 0.997 271 S CA 0.088 58.184 58.200 -0.173 0.000 0.919 271 S CB -0.829 62.031 63.200 -0.567 0.000 0.778 271 S HN 1.513 nan 8.310 nan 0.000 0.523 272 G N 1.478 110.294 108.800 0.028 0.000 2.424 272 G HA2 0.080 4.040 3.960 -0.001 0.000 0.290 272 G HA3 0.080 4.040 3.960 -0.001 0.000 0.290 272 G C 1.058 176.001 174.900 0.071 0.000 0.912 272 G CA 0.400 45.530 45.100 0.049 0.000 1.142 272 G HN 1.774 nan 8.290 nan 0.000 0.501 273 G N -1.803 107.026 108.800 0.050 0.000 2.213 273 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.236 273 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.236 273 G C 0.495 175.428 174.900 0.055 0.000 0.991 273 G CA 0.728 45.874 45.100 0.078 0.000 0.629 273 G HN 1.032 nan 8.290 nan 0.000 0.517 274 Q N 1.166 120.979 119.800 0.022 0.000 2.454 274 Q HA 0.499 4.839 4.340 -0.001 0.000 0.247 274 Q C 1.085 177.057 176.000 -0.047 0.000 1.028 274 Q CA 0.404 56.206 55.803 -0.000 0.000 0.910 274 Q CB 0.778 29.489 28.738 -0.045 0.000 1.276 274 Q HN 0.681 nan 8.270 nan 0.000 0.489 275 S N 0.201 115.884 115.700 -0.029 0.000 2.614 275 S HA 0.057 4.527 4.470 -0.001 0.000 0.265 275 S C 0.661 175.221 174.600 -0.068 0.000 1.303 275 S CA -0.620 57.560 58.200 -0.034 0.000 1.000 275 S CB 0.910 64.106 63.200 -0.007 0.000 0.935 275 S HN 0.658 nan 8.310 nan 0.000 0.551 276 E N 0.577 120.743 120.200 -0.057 0.000 2.070 276 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 276 E C 1.827 178.388 176.600 -0.065 0.000 1.004 276 E CA 1.648 58.003 56.400 -0.075 0.000 0.805 276 E CB -0.199 29.483 29.700 -0.031 0.000 0.744 276 E HN 0.804 nan 8.360 nan 0.000 0.451 277 E N 1.015 121.208 120.200 -0.013 0.000 2.047 277 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 277 E C 1.903 178.515 176.600 0.021 0.000 0.987 277 E CA 1.431 57.850 56.400 0.030 0.000 0.799 277 E CB -0.030 29.703 29.700 0.055 0.000 0.752 277 E HN 0.299 nan 8.360 nan 0.000 0.449 278 E N -0.370 119.842 120.200 0.019 0.000 2.085 278 E HA -0.232 4.117 4.350 -0.001 0.000 0.194 278 E C 1.928 178.530 176.600 0.004 0.000 0.994 278 E CA 1.236 57.666 56.400 0.050 0.000 0.801 278 E CB -0.253 29.491 29.700 0.074 0.000 0.743 278 E HN 0.284 nan 8.360 nan 0.000 0.453 279 A N 0.462 123.237 122.820 -0.075 0.000 1.933 279 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 279 A C 2.370 179.950 177.584 -0.006 0.000 1.175 279 A CA 1.838 53.790 52.037 -0.142 0.000 0.628 279 A CB -0.495 18.205 19.000 -0.501 0.000 0.814 279 A HN 0.312 nan 8.150 nan 0.000 0.444 280 S N -0.250 115.424 115.700 -0.043 0.000 2.371 280 S HA -0.029 4.441 4.470 -0.001 0.000 0.224 280 S C 1.793 176.387 174.600 -0.011 0.000 1.029 280 S CA 1.261 59.401 58.200 -0.101 0.000 0.978 280 S CB -0.430 62.543 63.200 -0.378 0.000 0.833 280 S HN 0.542 nan 8.310 nan 0.000 0.466 281 I N 2.205 122.786 120.570 0.018 0.000 2.286 281 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 281 I C 2.095 178.148 176.117 -0.105 0.000 1.115 281 I CA 0.844 62.103 61.300 -0.067 0.000 1.392 281 I CB -0.403 37.384 38.000 -0.354 0.000 1.065 281 I HN 0.239 nan 8.210 nan 0.000 0.418 282 N N 0.742 119.423 118.700 -0.031 0.000 2.142 282 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 282 N C 1.833 177.333 175.510 -0.017 0.000 1.023 282 N CA 1.073 54.139 53.050 0.026 0.000 0.852 282 N CB -0.391 38.118 38.487 0.036 0.000 0.998 282 N HN 0.193 nan 8.380 nan 0.000 0.424 283 L N 1.785 123.015 121.223 0.011 0.000 2.046 283 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 283 L C 1.847 178.748 176.870 0.052 0.000 1.077 283 L CA 1.648 56.510 54.840 0.035 0.000 0.747 283 L CB -1.078 41.060 42.059 0.132 0.000 0.896 283 L HN 0.116 nan 8.230 nan 0.000 0.432 284 N N -0.288 118.446 118.700 0.056 0.000 2.084 284 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 284 N C 1.841 177.384 175.510 0.054 0.000 1.030 284 N CA 1.800 54.896 53.050 0.077 0.000 0.849 284 N CB -0.318 38.245 38.487 0.126 0.000 1.012 284 N HN 0.462 nan 8.380 nan 0.000 0.423 285 A N 0.397 123.238 122.820 0.035 0.000 1.940 285 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 285 A C 2.326 179.928 177.584 0.031 0.000 1.176 285 A CA 1.205 53.265 52.037 0.038 0.000 0.631 285 A CB -0.823 18.216 19.000 0.065 0.000 0.814 285 A HN 0.439 nan 8.150 nan 0.000 0.446 286 I N -0.050 120.531 120.570 0.018 0.000 2.226 286 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 286 I C 2.044 178.207 176.117 0.077 0.000 1.100 286 I CA 1.156 62.471 61.300 0.026 0.000 1.374 286 I CB -0.337 37.643 38.000 -0.032 0.000 1.057 286 I HN 0.367 nan 8.210 nan 0.000 0.413 287 N N 0.718 119.469 118.700 0.086 0.000 2.457 287 N HA -0.091 4.648 4.740 -0.001 0.000 0.180 287 N C 1.358 176.904 175.510 0.061 0.000 1.050 287 N CA 0.861 53.966 53.050 0.091 0.000 0.906 287 N CB 0.124 38.668 38.487 0.096 0.000 0.968 287 N HN 0.429 nan 8.380 nan 0.000 0.445 288 K N 0.130 120.558 120.400 0.047 0.000 2.374 288 K HA 0.107 4.427 4.320 -0.001 0.000 0.196 288 K C 0.428 177.040 176.600 0.019 0.000 1.023 288 K CA -0.252 56.054 56.287 0.031 0.000 1.103 288 K CB 0.416 32.933 32.500 0.028 0.000 0.848 288 K HN 0.021 nan 8.250 nan 0.000 0.528 289 C N 4.353 123.666 119.300 0.021 0.000 2.523 289 C HA 0.046 4.505 4.460 -0.001 0.000 0.406 289 C C -1.284 173.702 174.990 -0.007 0.000 1.449 289 C CA -1.545 57.473 59.018 0.000 0.000 1.588 289 C CB 0.044 27.785 27.740 0.001 0.000 2.514 289 C HN 0.334 nan 8.230 nan 0.000 0.606 290 P HA 0.087 nan 4.420 nan 0.000 0.286 290 P C -0.490 176.789 177.300 -0.034 0.000 1.577 290 P CA 0.868 63.953 63.100 -0.025 0.000 0.805 290 P CB -0.383 31.301 31.700 -0.027 0.000 1.706 291 L N -0.551 120.653 121.223 -0.030 0.000 2.333 291 L HA 0.449 4.789 4.340 -0.001 0.000 0.263 291 L C 0.431 177.275 176.870 -0.043 0.000 1.014 291 L CA -1.496 53.322 54.840 -0.036 0.000 0.820 291 L CB 2.427 44.466 42.059 -0.032 0.000 1.352 291 L HN -0.117 nan 8.230 nan 0.000 0.421 292 L N 2.023 123.205 121.223 -0.069 0.000 2.410 292 L HA 0.173 4.512 4.340 -0.001 0.000 0.273 292 L C -0.753 175.998 176.870 -0.198 0.000 1.144 292 L CA -0.039 54.729 54.840 -0.119 0.000 0.863 292 L CB 0.305 42.286 42.059 -0.130 0.000 1.140 292 L HN 0.527 nan 8.230 nan 0.000 0.463 293 K N 6.603 126.861 120.400 -0.237 0.000 2.521 293 K HA 0.326 4.645 4.320 -0.001 0.000 0.248 293 K C -1.828 174.426 176.600 -0.577 0.000 0.978 293 K CA -1.162 54.876 56.287 -0.416 0.000 0.947 293 K CB 1.212 33.710 32.500 -0.003 0.000 1.165 293 K HN 0.353 nan 8.250 nan 0.000 0.445 294 P HA -0.037 nan 4.420 nan 0.000 0.249 294 P C -0.878 176.049 177.300 -0.621 0.000 1.241 294 P CA 0.230 62.850 63.100 -0.800 0.000 0.781 294 P CB 0.179 31.391 31.700 -0.813 0.000 1.088 295 W N -0.678 120.584 121.300 -0.064 0.000 2.962 295 W HA 0.678 5.338 4.660 -0.000 0.000 0.341 295 W C -0.600 175.871 176.519 -0.081 0.000 1.155 295 W CA -1.741 55.550 57.345 -0.091 0.000 1.165 295 W CB 0.941 30.328 29.460 -0.122 0.000 1.435 295 W HN -0.223 nan 8.180 nan 0.000 0.546 296 A N 2.329 125.253 122.820 0.173 0.000 2.511 296 A HA 0.461 4.781 4.320 -0.001 0.000 0.242 296 A C -0.562 177.070 177.584 0.080 0.000 1.069 296 A CA 0.071 52.154 52.037 0.077 0.000 0.763 296 A CB 0.211 19.196 19.000 -0.025 0.000 1.001 296 A HN 0.645 nan 8.150 nan 0.000 0.498 297 L N 3.330 124.619 121.223 0.110 0.000 2.366 297 L HA 0.404 4.743 4.340 -0.001 0.000 0.266 297 L C 0.474 177.435 176.870 0.153 0.000 1.010 297 L CA -0.161 54.767 54.840 0.147 0.000 0.879 297 L CB 1.175 43.422 42.059 0.314 0.000 1.228 297 L HN 0.933 nan 8.230 nan 0.000 0.439 298 T N 1.608 116.185 114.554 0.038 0.000 2.573 298 T HA 0.666 5.015 4.350 -0.001 0.000 0.259 298 T C -1.112 173.622 174.700 0.057 0.000 0.886 298 T CA -0.323 61.803 62.100 0.044 0.000 1.110 298 T CB 1.119 69.883 68.868 -0.173 0.000 1.421 298 T HN 0.205 nan 8.240 nan 0.000 0.523 299 F N 0.060 119.854 119.950 -0.260 0.000 2.556 299 F HA 0.844 5.371 4.527 -0.000 0.000 0.327 299 F C -0.058 175.533 175.800 -0.349 0.000 1.059 299 F CA -1.185 56.493 58.000 -0.536 0.000 0.953 299 F CB 1.744 39.950 39.000 -1.323 0.000 1.227 299 F HN 0.356 nan 8.300 nan 0.000 0.478 300 S N 1.982 117.637 115.700 -0.074 0.000 2.386 300 S HA 0.407 4.876 4.470 -0.001 0.000 0.152 300 S C -1.928 172.886 174.600 0.356 0.000 1.511 300 S CA -0.388 57.850 58.200 0.063 0.000 1.246 300 S CB -0.585 62.641 63.200 0.042 0.000 1.338 300 S HN 0.510 nan 8.310 nan 0.000 0.409 301 Y N 1.315 121.807 120.300 0.320 0.000 2.320 301 Y HA 0.616 5.166 4.550 -0.001 0.000 0.334 301 Y C 1.219 177.217 175.900 0.163 0.000 1.055 301 Y CA -0.714 57.521 58.100 0.225 0.000 1.143 301 Y CB 1.381 39.957 38.460 0.193 0.000 1.193 301 Y HN 0.514 nan 8.280 nan 0.000 0.477 302 G N 2.792 111.751 108.800 0.265 0.000 2.651 302 G HA2 0.009 3.968 3.960 -0.001 0.000 0.226 302 G HA3 0.009 3.968 3.960 -0.001 0.000 0.226 302 G C 1.408 176.381 174.900 0.122 0.000 1.542 302 G CA -0.157 45.038 45.100 0.159 0.000 0.868 302 G HN 0.541 nan 8.290 nan 0.000 0.588 303 R N 0.668 121.211 120.500 0.073 0.000 2.091 303 R HA -0.012 4.328 4.340 -0.001 0.000 0.238 303 R C 2.728 179.040 176.300 0.019 0.000 1.136 303 R CA 1.286 57.410 56.100 0.041 0.000 0.959 303 R CB -0.379 29.928 30.300 0.012 0.000 0.856 303 R HN 0.336 nan 8.270 nan 0.000 0.437 304 A N 0.212 123.002 122.820 -0.050 0.000 2.216 304 A HA -0.044 4.276 4.320 -0.001 0.000 0.214 304 A C 1.774 179.370 177.584 0.020 0.000 1.160 304 A CA 0.952 52.913 52.037 -0.126 0.000 0.725 304 A CB -0.115 18.568 19.000 -0.528 0.000 0.784 304 A HN 0.236 nan 8.150 nan 0.000 0.472 305 L N -2.400 118.902 121.223 0.132 0.000 2.781 305 L HA 0.109 4.448 4.340 -0.001 0.000 0.245 305 L C 2.067 179.073 176.870 0.226 0.000 1.118 305 L CA 0.319 55.285 54.840 0.211 0.000 0.918 305 L CB 0.233 42.487 42.059 0.324 0.000 1.246 305 L HN 0.393 nan 8.230 nan 0.000 0.526 306 Q N -0.895 118.997 119.800 0.154 0.000 2.353 306 Q HA 0.205 4.544 4.340 -0.001 0.000 0.240 306 Q C 2.195 178.287 176.000 0.154 0.000 0.868 306 Q CA 0.560 56.461 55.803 0.164 0.000 0.944 306 Q CB 0.542 29.391 28.738 0.185 0.000 1.104 306 Q HN 0.388 nan 8.270 nan 0.000 0.531 307 A N 1.346 124.226 122.820 0.101 0.000 1.882 307 A HA -0.310 4.010 4.320 -0.001 0.000 0.220 307 A C 2.219 179.853 177.584 0.085 0.000 1.253 307 A CA 2.453 54.533 52.037 0.072 0.000 0.664 307 A CB -0.963 18.059 19.000 0.038 0.000 0.838 307 A HN 0.281 nan 8.150 nan 0.000 0.460 308 S N -0.622 115.130 115.700 0.087 0.000 2.383 308 S HA 0.052 4.522 4.470 -0.001 0.000 0.227 308 S C 2.274 176.952 174.600 0.130 0.000 1.026 308 S CA 1.152 59.407 58.200 0.091 0.000 0.981 308 S CB -0.490 62.756 63.200 0.076 0.000 0.818 308 S HN 0.852 nan 8.310 nan 0.000 0.472 309 A N 1.340 124.260 122.820 0.166 0.000 1.902 309 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 309 A C 2.110 179.863 177.584 0.281 0.000 1.181 309 A CA 1.284 53.448 52.037 0.212 0.000 0.623 309 A CB -0.733 18.394 19.000 0.212 0.000 0.818 309 A HN 0.416 nan 8.150 nan 0.000 0.443 310 L N 0.023 121.406 121.223 0.266 0.000 2.012 310 L HA -0.164 4.176 4.340 -0.001 0.000 0.210 310 L C 2.378 179.358 176.870 0.183 0.000 1.073 310 L CA 2.677 57.651 54.840 0.223 0.000 0.748 310 L CB -0.446 41.653 42.059 0.066 0.000 0.891 310 L HN 0.486 nan 8.230 nan 0.000 0.431 311 K N -0.789 119.683 120.400 0.119 0.000 2.026 311 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 311 K C 2.003 178.660 176.600 0.095 0.000 1.048 311 K CA 1.338 57.668 56.287 0.071 0.000 0.929 311 K CB -0.288 32.242 32.500 0.050 0.000 0.713 311 K HN 0.411 nan 8.250 nan 0.000 0.439 312 A N 0.639 123.543 122.820 0.140 0.000 1.933 312 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 312 A C 1.887 179.603 177.584 0.220 0.000 1.175 312 A CA 1.483 53.611 52.037 0.151 0.000 0.628 312 A CB -1.005 18.087 19.000 0.153 0.000 0.814 312 A HN 0.749 nan 8.150 nan 0.000 0.444 313 W N 0.198 121.545 121.300 0.078 0.000 2.378 313 W HA 0.102 4.761 4.660 -0.000 0.000 0.313 313 W C 1.670 178.231 176.519 0.070 0.000 1.197 313 W CA 1.916 59.325 57.345 0.105 0.000 1.304 313 W CB -0.737 28.814 29.460 0.151 0.000 1.148 313 W HN 0.719 nan 8.180 nan 0.000 0.494 314 G N -0.204 108.501 108.800 -0.158 0.000 2.200 314 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.267 314 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.267 314 G C 1.317 175.754 174.900 -0.772 0.000 0.993 314 G CA 1.296 46.176 45.100 -0.366 0.000 0.701 314 G HN 1.597 nan 8.290 nan 0.000 0.524 315 G N -1.540 106.173 108.800 -1.812 0.000 2.143 315 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.249 315 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.249 315 G C 0.134 174.499 174.900 -0.893 0.000 0.981 315 G CA 1.015 44.952 45.100 -1.939 0.000 0.665 315 G HN 1.055 nan 8.290 nan 0.000 0.528 316 K N 0.469 120.496 120.400 -0.623 0.000 2.339 316 K HA 0.369 4.689 4.320 -0.001 0.000 0.264 316 K C 1.284 178.061 176.600 0.294 0.000 0.986 316 K CA -0.786 55.450 56.287 -0.085 0.000 0.866 316 K CB 1.205 33.666 32.500 -0.065 0.000 1.103 316 K HN 0.090 nan 8.250 nan 0.000 0.441 317 K N 1.929 122.474 120.400 0.243 0.000 2.218 317 K HA -0.231 4.089 4.320 -0.001 0.000 0.205 317 K C 0.835 177.632 176.600 0.328 0.000 1.046 317 K CA 1.621 58.109 56.287 0.334 0.000 0.933 317 K CB 0.111 32.583 32.500 -0.046 0.000 0.728 317 K HN 0.548 nan 8.250 nan 0.000 0.454 318 E N 1.073 121.391 120.200 0.196 0.000 2.160 318 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 318 E C 0.818 177.527 176.600 0.182 0.000 0.991 318 E CA 1.138 57.629 56.400 0.151 0.000 0.810 318 E CB -0.252 29.502 29.700 0.090 0.000 0.742 318 E HN 0.433 nan 8.360 nan 0.000 0.466 319 N N 0.467 119.313 118.700 0.244 0.000 2.362 319 N HA 0.056 4.796 4.740 -0.001 0.000 0.211 319 N C 0.992 176.675 175.510 0.289 0.000 1.170 319 N CA -0.390 52.807 53.050 0.246 0.000 0.828 319 N CB 0.216 38.848 38.487 0.242 0.000 1.034 319 N HN 0.033 nan 8.380 nan 0.000 0.475 320 L N 1.475 122.869 121.223 0.284 0.000 1.956 320 L HA -0.222 4.118 4.340 -0.001 0.000 0.216 320 L C 2.235 179.168 176.870 0.105 0.000 1.073 320 L CA 1.961 56.914 54.840 0.188 0.000 0.762 320 L CB -0.364 41.801 42.059 0.176 0.000 0.889 320 L HN -0.058 nan 8.230 nan 0.000 0.433 321 K N -0.355 120.105 120.400 0.100 0.000 2.103 321 K HA -0.087 4.232 4.320 -0.001 0.000 0.207 321 K C 1.934 178.582 176.600 0.080 0.000 1.048 321 K CA 1.513 57.844 56.287 0.073 0.000 0.930 321 K CB -0.553 31.987 32.500 0.066 0.000 0.716 321 K HN 0.518 nan 8.250 nan 0.000 0.444 322 A N 0.352 123.234 122.820 0.102 0.000 1.873 322 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 322 A C 2.362 180.016 177.584 0.116 0.000 1.186 322 A CA 1.890 53.988 52.037 0.102 0.000 0.616 322 A CB -1.092 17.974 19.000 0.110 0.000 0.823 322 A HN 0.388 nan 8.150 nan 0.000 0.442 323 A N -0.441 122.469 122.820 0.151 0.000 1.865 323 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 323 A C 2.130 179.789 177.584 0.125 0.000 1.191 323 A CA 1.748 53.885 52.037 0.167 0.000 0.623 323 A CB -0.762 18.366 19.000 0.214 0.000 0.826 323 A HN 0.650 nan 8.150 nan 0.000 0.444 324 Q N -1.113 118.736 119.800 0.082 0.000 2.135 324 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 324 Q C 2.062 178.129 176.000 0.112 0.000 0.981 324 Q CA 1.618 57.478 55.803 0.096 0.000 0.856 324 Q CB -0.214 28.551 28.738 0.045 0.000 0.902 324 Q HN 0.740 nan 8.270 nan 0.000 0.425 325 E N 1.084 121.331 120.200 0.078 0.000 2.085 325 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 325 E C 1.739 178.370 176.600 0.051 0.000 0.994 325 E CA 1.223 57.654 56.400 0.051 0.000 0.801 325 E CB 0.074 29.803 29.700 0.048 0.000 0.743 325 E HN 0.226 nan 8.360 nan 0.000 0.453 326 E N -0.535 119.716 120.200 0.085 0.000 2.072 326 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 326 E C 1.964 178.623 176.600 0.099 0.000 0.985 326 E CA 1.066 57.518 56.400 0.086 0.000 0.801 326 E CB -0.685 29.081 29.700 0.110 0.000 0.750 326 E HN 0.441 nan 8.360 nan 0.000 0.452 327 Y N 1.831 122.136 120.300 0.009 0.000 2.145 327 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 327 Y C 2.253 178.142 175.900 -0.018 0.000 1.145 327 Y CA 1.106 59.201 58.100 -0.009 0.000 1.148 327 Y CB -0.606 37.832 38.460 -0.036 0.000 0.981 327 Y HN -0.196 nan 8.280 nan 0.000 0.507 328 V N 1.208 120.957 119.914 -0.275 0.000 2.282 328 V HA -0.362 3.758 4.120 -0.001 0.000 0.249 328 V C 2.396 178.346 176.094 -0.241 0.000 1.057 328 V CA 2.464 64.556 62.300 -0.346 0.000 1.032 328 V CB -0.696 31.041 31.823 -0.143 0.000 0.645 328 V HN 0.362 nan 8.190 nan 0.000 0.447 329 K N -0.465 119.860 120.400 -0.124 0.000 2.063 329 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 329 K C 2.398 178.926 176.600 -0.120 0.000 1.048 329 K CA 1.191 57.429 56.287 -0.081 0.000 0.928 329 K CB -0.214 32.273 32.500 -0.022 0.000 0.713 329 K HN 0.281 nan 8.250 nan 0.000 0.442 330 R N 0.302 120.721 120.500 -0.136 0.000 2.115 330 R HA 0.023 4.362 4.340 -0.001 0.000 0.226 330 R C 2.174 178.312 176.300 -0.270 0.000 1.100 330 R CA 1.176 57.178 56.100 -0.163 0.000 0.980 330 R CB -0.936 29.324 30.300 -0.066 0.000 0.875 330 R HN 0.218 nan 8.270 nan 0.000 0.445 331 A N 1.221 123.839 122.820 -0.337 0.000 1.902 331 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 331 A C 2.343 179.782 177.584 -0.241 0.000 1.181 331 A CA 1.104 52.942 52.037 -0.332 0.000 0.623 331 A CB -0.565 18.142 19.000 -0.489 0.000 0.818 331 A HN 0.185 nan 8.150 nan 0.000 0.443 332 L N -0.829 120.271 121.223 -0.204 0.000 2.046 332 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 332 L C 3.132 179.912 176.870 -0.150 0.000 1.077 332 L CA 1.057 55.821 54.840 -0.126 0.000 0.747 332 L CB -0.644 41.367 42.059 -0.080 0.000 0.896 332 L HN 0.442 nan 8.230 nan 0.000 0.432 333 A N 0.390 123.071 122.820 -0.233 0.000 1.883 333 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 333 A C 2.063 179.282 177.584 -0.609 0.000 1.186 333 A CA 2.010 53.762 52.037 -0.474 0.000 0.624 333 A CB -0.619 18.025 19.000 -0.593 0.000 0.822 333 A HN 0.459 nan 8.150 nan 0.000 0.444 334 N N -0.258 118.109 118.700 -0.555 0.000 2.331 334 N HA -0.097 4.643 4.740 -0.001 0.000 0.180 334 N C 1.958 177.281 175.510 -0.311 0.000 1.019 334 N CA 1.269 53.937 53.050 -0.637 0.000 0.881 334 N CB -0.263 37.448 38.487 -1.293 0.000 0.972 334 N HN 0.507 nan 8.380 nan 0.000 0.435 335 S N 0.958 116.572 115.700 -0.143 0.000 2.368 335 S HA 0.042 4.512 4.470 -0.001 0.000 0.225 335 S C 2.001 176.626 174.600 0.042 0.000 1.030 335 S CA 0.564 58.810 58.200 0.078 0.000 0.999 335 S CB -0.080 63.149 63.200 0.048 0.000 0.844 335 S HN 0.205 nan 8.310 nan 0.000 0.459 336 L N 0.927 122.146 121.223 -0.007 0.000 2.109 336 L HA 0.008 4.347 4.340 -0.001 0.000 0.207 336 L C 2.962 179.872 176.870 0.066 0.000 1.086 336 L CA 1.026 55.898 54.840 0.052 0.000 0.760 336 L CB -0.718 41.415 42.059 0.123 0.000 0.910 336 L HN 0.407 nan 8.230 nan 0.000 0.437 337 A N 0.293 123.107 122.820 -0.010 0.000 1.883 337 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 337 A C 2.340 179.968 177.584 0.073 0.000 1.186 337 A CA 1.807 53.856 52.037 0.019 0.000 0.624 337 A CB -1.234 17.699 19.000 -0.112 0.000 0.822 337 A HN 0.708 nan 8.150 nan 0.000 0.444 338 C N -1.429 117.931 119.300 0.100 0.000 2.511 338 C HA 0.195 4.655 4.460 -0.001 0.000 0.277 338 C C 1.686 176.733 174.990 0.096 0.000 1.451 338 C CA 0.560 59.659 59.018 0.134 0.000 1.735 338 C CB -1.762 26.089 27.740 0.185 0.000 1.704 338 C HN 0.626 nan 8.230 nan 0.000 0.571 339 Q N 0.198 120.046 119.800 0.080 0.000 2.189 339 Q HA 0.274 4.614 4.340 -0.001 0.000 0.223 339 Q C 1.466 177.503 176.000 0.062 0.000 0.828 339 Q CA 0.435 56.276 55.803 0.063 0.000 0.967 339 Q CB 0.756 29.527 28.738 0.054 0.000 1.139 339 Q HN 0.730 nan 8.270 nan 0.000 0.497 340 G N 2.385 111.230 108.800 0.074 0.000 2.221 340 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.265 340 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.265 340 G C 0.286 175.225 174.900 0.066 0.000 1.041 340 G CA 0.560 45.702 45.100 0.070 0.000 0.807 340 G HN 0.266 nan 8.290 nan 0.000 0.502 341 K N -0.898 119.553 120.400 0.085 0.000 2.646 341 K HA 0.258 4.578 4.320 -0.001 0.000 0.206 341 K C -0.208 176.461 176.600 0.115 0.000 1.069 341 K CA -0.587 55.744 56.287 0.074 0.000 1.067 341 K CB 0.876 33.410 32.500 0.057 0.000 0.807 341 K HN 0.361 nan 8.250 nan 0.000 0.482 342 Y N 1.854 122.145 120.300 -0.015 0.000 2.361 342 Y HA 0.294 4.843 4.550 -0.001 0.000 0.332 342 Y C -0.375 175.506 175.900 -0.033 0.000 1.101 342 Y CA -0.489 57.595 58.100 -0.027 0.000 1.137 342 Y CB 1.409 39.848 38.460 -0.035 0.000 1.207 342 Y HN 0.045 nan 8.280 nan 0.000 0.463 343 T N 5.595 119.656 114.554 -0.821 0.000 3.186 343 T HA 0.269 4.619 4.350 -0.001 0.000 0.320 343 T C -2.085 172.083 174.700 -0.887 0.000 0.955 343 T CA -1.391 60.310 62.100 -0.664 0.000 1.030 343 T CB 1.425 70.115 68.868 -0.297 0.000 1.013 343 T HN 0.520 nan 8.240 nan 0.000 0.454 344 P HA -0.078 nan 4.420 nan 0.000 0.216 344 P C 0.665 177.844 177.300 -0.203 0.000 1.153 344 P CA 0.730 63.557 63.100 -0.454 0.000 0.858 344 P CB 0.221 31.812 31.700 -0.180 0.000 0.789 360 N N 1.269 119.828 118.700 -0.235 0.000 2.461 360 N HA 0.329 5.069 4.740 -0.001 0.000 0.284 360 N C -0.242 175.233 175.510 -0.059 0.000 1.049 360 N CA -0.363 52.610 53.050 -0.128 0.000 0.889 360 N CB 0.916 39.483 38.487 0.133 0.000 1.365 360 N HN 0.747 nan 8.380 nan 0.000 0.499 361 H N 1.665 120.832 119.070 0.162 0.000 2.556 361 H HA 0.090 4.646 4.556 -0.001 0.000 0.268 361 H C 1.124 176.535 175.328 0.139 0.000 0.996 361 H CA 0.310 56.440 56.048 0.137 0.000 1.157 361 H CB 0.338 30.150 29.762 0.084 0.000 1.355 361 H HN 0.555 nan 8.280 nan 0.000 0.597 362 A N 0.163 123.119 122.820 0.227 0.000 2.238 362 A HA 0.096 4.416 4.320 -0.001 0.000 0.208 362 A C -0.013 177.488 177.584 -0.137 0.000 1.177 362 A CA 0.118 52.182 52.037 0.044 0.000 0.804 362 A CB -0.211 18.772 19.000 -0.029 0.000 0.823 362 A HN 0.119 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.341 120.300 0.069 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.140 58.100 0.067 0.000 1.940 363 Y CB 0.000 38.489 38.460 0.048 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758