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 3dfn_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA 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 0.000 177.122 177.300 -0.296 0.000 1.155 1 P CA 0.000 63.024 63.100 -0.127 0.000 0.800 1 P CB 0.000 31.598 31.700 -0.171 0.000 0.726 2 H N 0.403 119.471 119.070 -0.004 0.000 2.469 2 H HA 0.444 5.001 4.556 0.002 0.000 0.342 2 H C -0.306 174.911 175.328 -0.185 0.000 1.115 2 H CA -0.417 55.575 56.048 -0.093 0.000 1.204 2 H CB 2.643 32.351 29.762 -0.089 0.000 1.492 2 H HN 0.024 nan 8.280 nan 0.000 0.499 3 S N 2.270 117.876 115.700 -0.156 0.000 2.523 3 S HA 0.129 4.600 4.470 0.002 0.000 0.275 3 S C -0.342 173.994 174.600 -0.441 0.000 1.281 3 S CA -0.388 57.679 58.200 -0.222 0.000 1.050 3 S CB 0.072 63.188 63.200 -0.140 0.000 0.937 3 S HN 0.576 nan 8.310 nan 0.000 0.492 4 H N 4.051 123.055 119.070 -0.110 0.000 2.429 4 H HA 0.267 4.824 4.556 0.002 0.000 0.231 4 H C -2.422 172.836 175.328 -0.116 0.000 1.416 4 H CA -1.448 54.545 56.048 -0.092 0.000 1.443 4 H CB 0.127 29.838 29.762 -0.085 0.000 1.591 4 H HN 0.536 nan 8.280 nan 0.000 0.507 5 P HA -0.121 nan 4.420 nan 0.000 0.251 5 P C 0.872 178.153 177.300 -0.030 0.000 1.116 5 P CA 0.360 63.432 63.100 -0.047 0.000 0.776 5 P CB 0.521 32.194 31.700 -0.045 0.000 0.701 6 A N 4.038 126.838 122.820 -0.034 0.000 2.016 6 A HA 0.076 4.397 4.320 0.002 0.000 0.217 6 A C 0.730 178.298 177.584 -0.026 0.000 1.162 6 A CA 1.006 53.038 52.037 -0.008 0.000 0.662 6 A CB -0.106 18.914 19.000 0.033 0.000 0.812 6 A HN 0.505 nan 8.150 nan 0.000 0.450 7 L N -0.432 120.754 121.223 -0.061 0.000 2.388 7 L HA 0.404 4.745 4.340 0.002 0.000 0.264 7 L C 0.167 176.969 176.870 -0.113 0.000 0.998 7 L CA -0.823 53.959 54.840 -0.098 0.000 0.817 7 L CB 2.387 44.345 42.059 -0.167 0.000 1.338 7 L HN 0.214 nan 8.230 nan 0.000 0.414 8 T N -2.357 112.139 114.554 -0.097 0.000 2.847 8 T HA 0.341 4.693 4.350 0.002 0.000 0.279 8 T C -2.105 172.527 174.700 -0.113 0.000 0.984 8 T CA -1.756 60.293 62.100 -0.085 0.000 0.988 8 T CB 1.495 70.330 68.868 -0.056 0.000 1.040 8 T HN 0.304 nan 8.240 nan 0.000 0.528 9 P HA -0.054 nan 4.420 nan 0.000 0.218 9 P C 1.145 178.399 177.300 -0.076 0.000 1.148 9 P CA 0.945 63.992 63.100 -0.089 0.000 0.822 9 P CB 0.069 31.736 31.700 -0.055 0.000 0.784 10 E N -0.556 119.609 120.200 -0.058 0.000 2.072 10 E HA -0.162 4.189 4.350 0.002 0.000 0.191 10 E C 2.135 178.710 176.600 -0.042 0.000 0.985 10 E CA 1.174 57.550 56.400 -0.039 0.000 0.801 10 E CB -0.854 28.829 29.700 -0.028 0.000 0.750 10 E HN 0.363 nan 8.360 nan 0.000 0.452 11 Q N 0.359 120.123 119.800 -0.061 0.000 2.119 11 Q HA -0.096 4.245 4.340 0.002 0.000 0.201 11 Q C 1.979 177.931 176.000 -0.080 0.000 0.972 11 Q CA 1.158 56.927 55.803 -0.057 0.000 0.847 11 Q CB -0.044 28.656 28.738 -0.064 0.000 0.903 11 Q HN 0.174 nan 8.270 nan 0.000 0.433 12 K N 0.788 121.075 120.400 -0.187 0.000 2.026 12 K HA -0.169 4.152 4.320 0.002 0.000 0.208 12 K C 2.077 178.687 176.600 0.018 0.000 1.048 12 K CA 1.121 57.218 56.287 -0.317 0.000 0.929 12 K CB -0.104 32.017 32.500 -0.632 0.000 0.713 12 K HN 0.035 nan 8.250 nan 0.000 0.439 13 K N 1.687 122.087 120.400 0.001 0.000 2.063 13 K HA -0.247 4.074 4.320 0.002 0.000 0.208 13 K C 2.111 178.747 176.600 0.059 0.000 1.048 13 K CA 1.790 58.102 56.287 0.042 0.000 0.928 13 K CB 0.015 32.519 32.500 0.007 0.000 0.713 13 K HN 0.159 nan 8.250 nan 0.000 0.442 14 E N 0.596 120.822 120.200 0.044 0.000 2.051 14 E HA -0.206 4.145 4.350 0.002 0.000 0.192 14 E C 2.109 178.761 176.600 0.086 0.000 0.991 14 E CA 1.276 57.708 56.400 0.052 0.000 0.799 14 E CB -0.093 29.628 29.700 0.036 0.000 0.748 14 E HN 0.353 nan 8.360 nan 0.000 0.449 15 L N 0.405 121.700 121.223 0.120 0.000 2.017 15 L HA -0.161 4.180 4.340 0.002 0.000 0.208 15 L C 2.862 179.838 176.870 0.177 0.000 1.073 15 L CA 1.294 56.230 54.840 0.159 0.000 0.745 15 L CB -0.550 41.646 42.059 0.228 0.000 0.894 15 L HN 0.194 nan 8.230 nan 0.000 0.432 16 S N -0.306 115.544 115.700 0.249 0.000 2.368 16 S HA -0.211 4.260 4.470 0.002 0.000 0.225 16 S C 1.651 176.393 174.600 0.237 0.000 1.030 16 S CA 1.676 60.022 58.200 0.244 0.000 0.999 16 S CB -0.235 63.113 63.200 0.247 0.000 0.844 16 S HN 0.381 nan 8.310 nan 0.000 0.459 17 D N 1.191 121.665 120.400 0.124 0.000 2.117 17 D HA -0.045 4.597 4.640 0.002 0.000 0.197 17 D C 1.874 178.229 176.300 0.092 0.000 0.987 17 D CA 1.167 55.213 54.000 0.076 0.000 0.829 17 D CB -0.396 40.426 40.800 0.037 0.000 0.961 17 D HN 0.471 nan 8.370 nan 0.000 0.460 18 I N 0.965 121.583 120.570 0.080 0.000 2.179 18 I HA -0.257 3.915 4.170 0.002 0.000 0.242 18 I C 2.470 178.588 176.117 0.002 0.000 1.088 18 I CA 1.054 62.384 61.300 0.051 0.000 1.357 18 I CB -0.263 37.778 38.000 0.069 0.000 1.051 18 I HN -0.070 nan 8.210 nan 0.000 0.409 19 A N 0.252 123.076 122.820 0.007 0.000 1.908 19 A HA -0.283 4.038 4.320 0.002 0.000 0.218 19 A C 2.066 179.562 177.584 -0.146 0.000 1.181 19 A CA 2.005 53.982 52.037 -0.099 0.000 0.627 19 A CB -1.076 17.864 19.000 -0.100 0.000 0.818 19 A HN 0.445 nan 8.150 nan 0.000 0.445 20 H N -0.736 118.290 119.070 -0.074 0.000 2.389 20 H HA 0.005 4.562 4.556 0.002 0.000 0.299 20 H C 2.331 177.611 175.328 -0.079 0.000 1.081 20 H CA 1.616 57.623 56.048 -0.069 0.000 1.345 20 H CB -0.034 29.703 29.762 -0.041 0.000 1.393 20 H HN 0.413 nan 8.280 nan 0.000 0.520 21 R N 0.046 120.568 120.500 0.037 0.000 2.096 21 R HA -0.083 4.259 4.340 0.002 0.000 0.235 21 R C 2.175 178.425 176.300 -0.083 0.000 1.127 21 R CA 1.423 57.515 56.100 -0.012 0.000 0.968 21 R CB -0.283 30.016 30.300 -0.003 0.000 0.861 21 R HN 0.349 nan 8.270 nan 0.000 0.440 22 I N 0.769 121.246 120.570 -0.155 0.000 2.226 22 I HA -0.188 3.983 4.170 0.002 0.000 0.245 22 I C 1.814 177.775 176.117 -0.260 0.000 1.100 22 I CA 1.176 62.319 61.300 -0.261 0.000 1.374 22 I CB -0.068 37.659 38.000 -0.455 0.000 1.057 22 I HN 0.038 nan 8.210 nan 0.000 0.413 23 V N -1.465 118.309 119.914 -0.233 0.000 3.099 23 V HA 0.535 4.657 4.120 0.002 0.000 0.356 23 V C 0.867 176.876 176.094 -0.141 0.000 1.364 23 V CA -0.749 61.417 62.300 -0.222 0.000 1.229 23 V CB -1.062 30.617 31.823 -0.239 0.000 1.227 23 V HN 0.161 nan 8.190 nan 0.000 0.493 24 A N 1.469 124.230 122.820 -0.098 0.000 2.507 24 A HA 0.450 4.771 4.320 0.002 0.000 0.235 24 A C -1.910 175.647 177.584 -0.044 0.000 1.070 24 A CA -0.696 51.315 52.037 -0.045 0.000 0.768 24 A CB -0.716 18.269 19.000 -0.025 0.000 1.011 24 A HN 0.497 nan 8.150 nan 0.000 0.502 25 P HA 0.100 nan 4.420 nan 0.000 0.259 25 P C 1.041 178.339 177.300 -0.003 0.000 1.155 25 P CA 2.307 65.403 63.100 -0.006 0.000 0.759 25 P CB 0.181 31.884 31.700 0.004 0.000 0.753 26 G N 2.107 110.913 108.800 0.010 0.000 2.179 26 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 26 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 26 G C 0.017 174.940 174.900 0.037 0.000 0.977 26 G CA -0.044 45.077 45.100 0.035 0.000 0.641 26 G HN 0.541 nan 8.290 nan 0.000 0.533 27 K N 0.106 120.484 120.400 -0.037 0.000 2.156 27 K HA 0.674 4.995 4.320 0.002 0.000 0.254 27 K C 0.494 176.870 176.600 -0.372 0.000 0.950 27 K CA -0.188 56.032 56.287 -0.112 0.000 0.849 27 K CB 2.088 34.519 32.500 -0.115 0.000 1.100 27 K HN 0.348 nan 8.250 nan 0.000 0.434 28 G N 1.181 109.572 108.800 -0.682 0.000 2.921 28 G HA2 0.646 4.607 3.960 0.002 0.000 0.291 28 G HA3 0.646 4.607 3.960 0.002 0.000 0.291 28 G C -1.207 173.158 174.900 -0.891 0.000 1.370 28 G CA -0.802 43.342 45.100 -1.593 0.000 0.847 28 G HN 0.446 nan 8.290 nan 0.000 0.532 29 I N 0.292 120.387 120.570 -0.792 0.000 2.474 29 I HA 0.358 4.529 4.170 0.002 0.000 0.294 29 I C -0.960 175.198 176.117 0.068 0.000 1.005 29 I CA -0.785 60.385 61.300 -0.216 0.000 1.113 29 I CB 2.145 40.055 38.000 -0.149 0.000 1.289 29 I HN 0.286 nan 8.210 nan 0.000 0.436 30 L N 6.672 127.979 121.223 0.141 0.000 2.257 30 L HA 0.611 4.953 4.340 0.002 0.000 0.290 30 L C 0.094 177.034 176.870 0.117 0.000 1.044 30 L CA -0.073 54.879 54.840 0.186 0.000 0.810 30 L CB 0.939 43.094 42.059 0.159 0.000 1.193 30 L HN 0.672 nan 8.230 nan 0.000 0.425 31 A N 4.989 127.889 122.820 0.133 0.000 2.650 31 A HA 0.680 5.001 4.320 0.002 0.000 0.320 31 A C 0.614 178.224 177.584 0.043 0.000 1.466 31 A CA 0.126 52.221 52.037 0.096 0.000 1.099 31 A CB -0.093 18.983 19.000 0.126 0.000 1.136 31 A HN 1.066 nan 8.150 nan 0.000 0.532 32 A N 3.105 125.918 122.820 -0.012 0.000 2.713 32 A HA 0.208 4.529 4.320 0.002 0.000 0.296 32 A C 0.774 178.338 177.584 -0.033 0.000 1.255 32 A CA -0.204 51.795 52.037 -0.064 0.000 0.955 32 A CB -0.376 18.516 19.000 -0.180 0.000 1.149 32 A HN 0.813 nan 8.150 nan 0.000 0.538 33 N N 0.056 118.763 118.700 0.013 0.000 2.346 33 N HA 0.030 4.771 4.740 0.002 0.000 0.225 33 N C -0.781 174.751 175.510 0.038 0.000 1.144 33 N CA -0.097 52.996 53.050 0.072 0.000 0.837 33 N CB 0.181 38.716 38.487 0.081 0.000 1.069 33 N HN 0.357 nan 8.380 nan 0.000 0.487 34 E N 1.257 121.430 120.200 -0.044 0.000 2.413 34 E HA 0.061 4.412 4.350 0.002 0.000 0.263 34 E C 0.422 176.770 176.600 -0.421 0.000 1.015 34 E CA -0.171 56.143 56.400 -0.143 0.000 0.916 34 E CB 0.650 30.303 29.700 -0.080 0.000 0.947 34 E HN 0.410 nan 8.360 nan 0.000 0.440 35 S N 1.247 116.595 115.700 -0.587 0.000 2.655 35 S HA 0.150 4.621 4.470 0.002 0.000 0.265 35 S C 1.021 175.303 174.600 -0.529 0.000 1.240 35 S CA -0.520 57.032 58.200 -1.080 0.000 0.986 35 S CB 1.187 63.949 63.200 -0.731 0.000 0.985 35 S HN 0.473 nan 8.310 nan 0.000 0.562 36 T N 1.146 115.448 114.554 -0.420 0.000 2.759 36 T HA -0.030 4.321 4.350 0.002 0.000 0.269 36 T C 1.912 176.540 174.700 -0.120 0.000 1.042 36 T CA 1.821 63.822 62.100 -0.166 0.000 1.140 36 T CB -1.067 67.765 68.868 -0.059 0.000 0.864 36 T HN 0.854 nan 8.240 nan 0.000 0.455 37 G N 1.127 109.850 108.800 -0.128 0.000 2.408 37 G HA2 -0.129 3.832 3.960 0.002 0.000 0.215 37 G HA3 -0.129 3.832 3.960 0.002 0.000 0.215 37 G C 1.822 176.670 174.900 -0.086 0.000 1.156 37 G CA 0.967 46.016 45.100 -0.084 0.000 0.793 37 G HN 0.625 nan 8.290 nan 0.000 0.535 38 S N -0.377 115.252 115.700 -0.118 0.000 2.522 38 S HA 0.184 4.655 4.470 0.002 0.000 0.227 38 S C 2.010 176.563 174.600 -0.078 0.000 0.986 38 S CA 0.400 58.544 58.200 -0.093 0.000 0.929 38 S CB 0.052 63.190 63.200 -0.104 0.000 0.769 38 S HN 0.319 nan 8.310 nan 0.000 0.529 39 I N 0.380 120.898 120.570 -0.087 0.000 3.854 39 I HA 0.289 4.460 4.170 0.002 0.000 0.312 39 I C 2.322 178.411 176.117 -0.048 0.000 1.273 39 I CA 0.436 61.702 61.300 -0.058 0.000 1.298 39 I CB -0.157 37.814 38.000 -0.049 0.000 1.071 39 I HN 0.331 nan 8.210 nan 0.000 0.428 40 A N 1.441 124.231 122.820 -0.050 0.000 1.884 40 A HA -0.284 4.037 4.320 0.002 0.000 0.219 40 A C 2.223 179.784 177.584 -0.039 0.000 1.197 40 A CA 1.990 54.004 52.037 -0.039 0.000 0.637 40 A CB -0.534 18.444 19.000 -0.036 0.000 0.827 40 A HN 0.389 nan 8.150 nan 0.000 0.450 41 K N -1.006 119.371 120.400 -0.039 0.000 2.147 41 K HA -0.098 4.223 4.320 0.002 0.000 0.205 41 K C 2.271 178.846 176.600 -0.041 0.000 1.049 41 K CA 1.080 57.345 56.287 -0.037 0.000 0.936 41 K CB -0.163 32.317 32.500 -0.033 0.000 0.722 41 K HN 0.399 nan 8.250 nan 0.000 0.446 42 R N 0.672 121.145 120.500 -0.045 0.000 2.075 42 R HA -0.026 4.315 4.340 0.002 0.000 0.232 42 R C 2.327 178.585 176.300 -0.071 0.000 1.126 42 R CA 0.934 57.002 56.100 -0.053 0.000 0.963 42 R CB -0.346 29.922 30.300 -0.053 0.000 0.858 42 R HN 0.211 nan 8.270 nan 0.000 0.435 43 L N 1.256 122.438 121.223 -0.068 0.000 2.109 43 L HA -0.155 4.187 4.340 0.002 0.000 0.207 43 L C 2.696 179.515 176.870 -0.085 0.000 1.086 43 L CA 1.108 55.902 54.840 -0.077 0.000 0.760 43 L CB -0.506 41.530 42.059 -0.039 0.000 0.910 43 L HN 0.261 nan 8.230 nan 0.000 0.437 44 Q N 0.013 119.775 119.800 -0.064 0.000 2.297 44 Q HA -0.128 4.213 4.340 0.002 0.000 0.204 44 Q C 2.074 178.036 176.000 -0.064 0.000 0.962 44 Q CA 1.490 57.256 55.803 -0.061 0.000 0.879 44 Q CB -0.350 28.361 28.738 -0.045 0.000 0.947 44 Q HN 0.480 nan 8.270 nan 0.000 0.462 45 S N 1.677 117.339 115.700 -0.062 0.000 2.447 45 S HA -0.074 4.397 4.470 0.002 0.000 0.233 45 S C 1.733 176.290 174.600 -0.072 0.000 1.006 45 S CA 0.772 58.938 58.200 -0.056 0.000 0.957 45 S CB -0.572 62.601 63.200 -0.045 0.000 0.773 45 S HN 0.648 nan 8.310 nan 0.000 0.507 46 I N -2.652 117.857 120.570 -0.102 0.000 3.877 46 I HA 0.599 4.770 4.170 0.002 0.000 0.332 46 I C 0.952 176.970 176.117 -0.166 0.000 1.525 46 I CA -0.290 60.926 61.300 -0.140 0.000 1.146 46 I CB -0.383 37.502 38.000 -0.193 0.000 1.137 46 I HN 0.206 nan 8.210 nan 0.000 0.424 47 G N 2.017 110.742 108.800 -0.124 0.000 2.366 47 G HA2 -0.238 3.723 3.960 0.002 0.000 0.299 47 G HA3 -0.238 3.723 3.960 0.002 0.000 0.299 47 G C -0.024 174.788 174.900 -0.147 0.000 1.020 47 G CA 0.748 45.778 45.100 -0.116 0.000 1.026 47 G HN 0.519 nan 8.290 nan 0.000 0.512 48 T N -0.200 114.258 114.554 -0.159 0.000 2.812 48 T HA 0.449 4.800 4.350 0.002 0.000 0.282 48 T C 0.138 174.784 174.700 -0.089 0.000 0.990 48 T CA -0.550 61.447 62.100 -0.172 0.000 0.960 48 T CB 2.045 70.738 68.868 -0.292 0.000 0.948 48 T HN 0.437 nan 8.240 nan 0.000 0.438 49 E N 2.584 122.748 120.200 -0.060 0.000 2.415 49 E HA -0.041 4.310 4.350 0.002 0.000 0.263 49 E C 0.266 176.871 176.600 0.008 0.000 0.995 49 E CA 0.017 56.403 56.400 -0.024 0.000 0.915 49 E CB 0.359 30.050 29.700 -0.015 0.000 0.951 49 E HN 0.583 nan 8.360 nan 0.000 0.449 50 N N 3.992 122.698 118.700 0.010 0.000 3.050 50 N HA 0.002 4.743 4.740 0.002 0.000 0.289 50 N C -0.683 174.854 175.510 0.046 0.000 1.209 50 N CA -0.312 52.755 53.050 0.029 0.000 1.154 50 N CB 0.139 38.632 38.487 0.009 0.000 1.444 50 N HN 0.411 nan 8.380 nan 0.000 0.529 51 T N -2.114 112.481 114.554 0.068 0.000 2.923 51 T HA 0.144 4.495 4.350 0.002 0.000 0.281 51 T C 1.045 175.809 174.700 0.107 0.000 0.995 51 T CA -0.742 61.403 62.100 0.076 0.000 0.985 51 T CB 1.804 70.713 68.868 0.069 0.000 1.114 51 T HN 0.305 nan 8.240 nan 0.000 0.548 52 E N -0.172 120.092 120.200 0.107 0.000 2.106 52 E HA -0.186 4.165 4.350 0.002 0.000 0.192 52 E C 1.792 178.487 176.600 0.158 0.000 0.984 52 E CA 1.130 57.609 56.400 0.131 0.000 0.806 52 E CB -0.027 29.745 29.700 0.120 0.000 0.750 52 E HN 0.733 nan 8.360 nan 0.000 0.458 53 E N 0.996 121.283 120.200 0.145 0.000 2.106 53 E HA -0.149 4.202 4.350 0.002 0.000 0.192 53 E C 1.658 178.403 176.600 0.241 0.000 0.984 53 E CA 1.378 57.880 56.400 0.171 0.000 0.806 53 E CB -0.199 29.575 29.700 0.123 0.000 0.750 53 E HN 0.242 nan 8.360 nan 0.000 0.458 54 N N 0.337 119.177 118.700 0.234 0.000 2.216 54 N HA -0.064 4.677 4.740 0.002 0.000 0.183 54 N C 1.776 177.520 175.510 0.390 0.000 1.017 54 N CA 0.899 54.159 53.050 0.351 0.000 0.861 54 N CB -0.177 38.481 38.487 0.285 0.000 0.986 54 N HN 0.206 nan 8.380 nan 0.000 0.428 55 R N 0.788 121.451 120.500 0.272 0.000 2.092 55 R HA 0.019 4.360 4.340 0.002 0.000 0.231 55 R C 2.273 178.703 176.300 0.216 0.000 1.119 55 R CA 0.647 56.890 56.100 0.238 0.000 0.970 55 R CB -0.155 30.248 30.300 0.172 0.000 0.864 55 R HN 0.206 nan 8.270 nan 0.000 0.440 56 R N 0.274 120.921 120.500 0.246 0.000 2.081 56 R HA -0.153 4.188 4.340 0.002 0.000 0.235 56 R C 2.067 178.518 176.300 0.252 0.000 1.131 56 R CA 1.440 57.713 56.100 0.289 0.000 0.960 56 R CB -0.299 30.181 30.300 0.299 0.000 0.856 56 R HN 0.140 nan 8.270 nan 0.000 0.436 57 F N 0.416 120.441 119.950 0.125 0.000 2.134 57 F HA -0.249 4.279 4.527 0.002 0.000 0.299 57 F C 2.043 177.744 175.800 -0.165 0.000 1.097 57 F CA 1.538 59.565 58.000 0.046 0.000 1.264 57 F CB -0.501 38.576 39.000 0.127 0.000 1.001 57 F HN 0.092 nan 8.300 nan 0.000 0.479 58 Y N 0.958 121.068 120.300 -0.317 0.000 2.200 58 Y HA -0.143 4.409 4.550 0.002 0.000 0.290 58 Y C 2.409 177.983 175.900 -0.543 0.000 1.137 58 Y CA 1.619 59.309 58.100 -0.685 0.000 1.163 58 Y CB -0.613 37.561 38.460 -0.477 0.000 0.988 58 Y HN -0.133 nan 8.280 nan 0.000 0.518 59 R N 0.534 120.721 120.500 -0.522 0.000 2.096 59 R HA -0.162 4.179 4.340 0.002 0.000 0.235 59 R C 2.423 178.240 176.300 -0.805 0.000 1.127 59 R CA 1.690 57.357 56.100 -0.721 0.000 0.968 59 R CB -0.889 29.033 30.300 -0.630 0.000 0.861 59 R HN 0.607 nan 8.270 nan 0.000 0.440 60 Q N 0.273 119.725 119.800 -0.579 0.000 2.084 60 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 60 Q C 2.000 177.724 176.000 -0.460 0.000 0.978 60 Q CA 1.503 57.101 55.803 -0.341 0.000 0.844 60 Q CB -0.199 28.512 28.738 -0.047 0.000 0.898 60 Q HN 0.422 nan 8.270 nan 0.000 0.426 61 L N 0.287 121.109 121.223 -0.669 0.000 2.012 61 L HA -0.226 4.115 4.340 0.002 0.000 0.210 61 L C 2.167 178.737 176.870 -0.501 0.000 1.073 61 L CA 1.306 55.770 54.840 -0.626 0.000 0.748 61 L CB -0.152 41.436 42.059 -0.784 0.000 0.891 61 L HN 0.345 nan 8.230 nan 0.000 0.431 62 L N -1.155 119.663 121.223 -0.675 0.000 2.044 62 L HA -0.199 4.142 4.340 0.002 0.000 0.205 62 L C 2.417 179.005 176.870 -0.471 0.000 1.075 62 L CA 0.605 55.002 54.840 -0.739 0.000 0.747 62 L CB -0.477 40.995 42.059 -0.979 0.000 0.903 62 L HN 0.248 nan 8.230 nan 0.000 0.435 63 L N -0.288 120.674 121.223 -0.435 0.000 2.201 63 L HA -0.126 4.216 4.340 0.002 0.000 0.212 63 L C 2.305 179.107 176.870 -0.114 0.000 1.105 63 L CA 1.873 56.556 54.840 -0.261 0.000 0.775 63 L CB -1.072 40.779 42.059 -0.346 0.000 0.913 63 L HN 0.398 nan 8.230 nan 0.000 0.440 64 T N -3.519 110.961 114.554 -0.124 0.000 3.186 64 T HA 0.527 4.878 4.350 0.002 0.000 0.257 64 T C 0.747 175.432 174.700 -0.026 0.000 1.029 64 T CA 0.027 62.096 62.100 -0.051 0.000 0.916 64 T CB -0.264 68.574 68.868 -0.050 0.000 1.041 64 T HN 0.148 nan 8.240 nan 0.000 0.562 65 A N 2.406 125.231 122.820 0.009 0.000 2.448 65 A HA 0.431 4.752 4.320 0.002 0.000 0.239 65 A C 0.550 178.156 177.584 0.037 0.000 1.080 65 A CA -0.335 51.739 52.037 0.060 0.000 0.779 65 A CB -0.253 18.872 19.000 0.207 0.000 1.026 65 A HN 0.776 nan 8.150 nan 0.000 0.499 66 D N -0.047 120.367 120.400 0.022 0.000 2.354 66 D HA 0.050 4.691 4.640 0.002 0.000 0.238 66 D C 0.119 176.422 176.300 0.004 0.000 1.250 66 D CA -0.024 53.983 54.000 0.011 0.000 0.911 66 D CB 0.347 41.151 40.800 0.006 0.000 1.163 66 D HN 0.423 nan 8.370 nan 0.000 0.456 67 D N -0.377 120.025 120.400 0.003 0.000 2.357 67 D HA -0.146 4.495 4.640 0.002 0.000 0.216 67 D C 1.696 177.990 176.300 -0.009 0.000 0.973 67 D CA 0.625 54.625 54.000 0.000 0.000 0.912 67 D CB -0.099 40.702 40.800 0.002 0.000 0.900 67 D HN 0.432 nan 8.370 nan 0.000 0.501 68 R N 0.246 120.735 120.500 -0.019 0.000 2.152 68 R HA -0.093 4.248 4.340 0.002 0.000 0.232 68 R C 2.324 178.594 176.300 -0.051 0.000 1.117 68 R CA 0.902 56.983 56.100 -0.032 0.000 0.981 68 R CB -0.089 30.187 30.300 -0.040 0.000 0.870 68 R HN 0.243 nan 8.270 nan 0.000 0.451 69 V N -1.543 118.334 119.914 -0.061 0.000 3.129 69 V HA -0.026 4.096 4.120 0.002 0.000 0.259 69 V C 1.221 177.302 176.094 -0.022 0.000 1.116 69 V CA 1.103 63.354 62.300 -0.082 0.000 1.127 69 V CB -0.318 31.434 31.823 -0.118 0.000 0.742 69 V HN 0.081 nan 8.190 nan 0.000 0.474 70 N N 2.167 120.864 118.700 -0.006 0.000 2.060 70 N HA -0.096 4.645 4.740 0.002 0.000 0.195 70 N C -0.619 174.893 175.510 0.004 0.000 1.028 70 N CA 2.535 55.589 53.050 0.005 0.000 0.861 70 N CB -1.840 36.650 38.487 0.005 0.000 1.029 70 N HN 0.471 nan 8.380 nan 0.000 0.428 71 P HA 0.127 nan 4.420 nan 0.000 0.237 71 P C 0.410 177.717 177.300 0.012 0.000 1.178 71 P CA 0.626 63.727 63.100 0.002 0.000 0.766 71 P CB 0.113 31.814 31.700 0.001 0.000 0.876 72 C N -1.680 117.631 119.300 0.019 0.000 2.674 72 C HA 0.232 4.694 4.460 0.002 0.000 0.276 72 C C 0.922 175.977 174.990 0.107 0.000 1.300 72 C CA -0.101 58.959 59.018 0.070 0.000 1.732 72 C CB -0.311 27.450 27.740 0.035 0.000 2.076 72 C HN 0.086 nan 8.230 nan 0.000 0.548 73 I N 2.140 122.741 120.570 0.052 0.000 2.359 73 I HA 0.288 4.459 4.170 0.002 0.000 0.284 73 I C 1.281 177.386 176.117 -0.020 0.000 1.018 73 I CA 0.151 61.473 61.300 0.037 0.000 1.173 73 I CB 0.359 38.411 38.000 0.087 0.000 1.326 73 I HN 0.252 nan 8.210 nan 0.000 0.462 74 G N 4.566 113.308 108.800 -0.096 0.000 2.603 74 G HA2 0.339 4.300 3.960 0.002 0.000 0.214 74 G HA3 0.339 4.300 3.960 0.002 0.000 0.214 74 G C 0.609 175.456 174.900 -0.088 0.000 1.140 74 G CA 0.331 45.366 45.100 -0.108 0.000 0.800 74 G HN 0.714 nan 8.290 nan 0.000 0.533 75 G N -1.469 107.290 108.800 -0.068 0.000 2.698 75 G HA2 0.489 4.450 3.960 0.002 0.000 0.293 75 G HA3 0.489 4.450 3.960 0.002 0.000 0.293 75 G C -2.121 172.869 174.900 0.151 0.000 1.437 75 G CA -0.396 44.744 45.100 0.066 0.000 0.852 75 G HN 0.373 nan 8.290 nan 0.000 0.499 76 V N 1.490 121.548 119.914 0.239 0.000 2.569 76 V HA 0.405 4.526 4.120 0.002 0.000 0.301 76 V C -0.214 175.913 176.094 0.054 0.000 1.044 76 V CA -0.547 61.822 62.300 0.114 0.000 0.874 76 V CB 1.499 33.329 31.823 0.012 0.000 1.002 76 V HN 0.685 nan 8.190 nan 0.000 0.424 77 I N 5.744 126.340 120.570 0.042 0.000 2.395 77 I HA 0.435 4.606 4.170 0.002 0.000 0.289 77 I C -0.363 175.691 176.117 -0.106 0.000 1.023 77 I CA -0.147 61.098 61.300 -0.090 0.000 1.350 77 I CB 0.992 38.997 38.000 0.008 0.000 1.409 77 I HN 0.356 nan 8.210 nan 0.000 0.507 78 L N 5.458 126.580 121.223 -0.169 0.000 2.319 78 L HA 0.516 4.857 4.340 0.002 0.000 0.267 78 L C -0.490 176.350 176.870 -0.049 0.000 1.011 78 L CA -0.792 53.980 54.840 -0.113 0.000 0.818 78 L CB 2.040 44.001 42.059 -0.165 0.000 1.316 78 L HN 0.395 nan 8.230 nan 0.000 0.432 79 F N -0.189 119.698 119.950 -0.105 0.000 2.371 79 F HA 0.224 4.752 4.527 0.002 0.000 0.329 79 F C 1.459 177.258 175.800 -0.003 0.000 1.107 79 F CA -0.004 57.973 58.000 -0.039 0.000 1.137 79 F CB 0.846 39.850 39.000 0.006 0.000 1.214 79 F HN 0.541 nan 8.300 nan 0.000 0.536 80 H N 1.837 120.403 119.070 -0.839 0.000 2.292 80 H HA -0.252 4.305 4.556 0.002 0.000 0.292 80 H C 2.160 177.447 175.328 -0.068 0.000 1.100 80 H CA 2.695 58.491 56.048 -0.420 0.000 1.238 80 H CB -0.132 29.354 29.762 -0.461 0.000 1.355 80 H HN 0.833 nan 8.280 nan 0.000 0.484 81 E N -0.996 119.262 120.200 0.097 0.000 2.065 81 E HA -0.228 4.123 4.350 0.002 0.000 0.201 81 E C 1.977 178.714 176.600 0.227 0.000 1.016 81 E CA 2.212 58.796 56.400 0.307 0.000 0.818 81 E CB -0.146 29.843 29.700 0.480 0.000 0.749 81 E HN 0.630 nan 8.360 nan 0.000 0.453 82 T N 1.411 116.091 114.554 0.210 0.000 2.833 82 T HA -0.151 4.200 4.350 0.002 0.000 0.269 82 T C 1.769 176.525 174.700 0.094 0.000 1.054 82 T CA 0.969 63.180 62.100 0.185 0.000 1.135 82 T CB -0.246 68.671 68.868 0.081 0.000 0.869 82 T HN 0.135 nan 8.240 nan 0.000 0.466 83 L N 0.261 121.393 121.223 -0.151 0.000 2.265 83 L HA -0.038 4.304 4.340 0.002 0.000 0.215 83 L C 1.015 177.530 176.870 -0.592 0.000 1.117 83 L CA 1.595 56.181 54.840 -0.423 0.000 0.782 83 L CB -0.471 41.164 42.059 -0.708 0.000 0.914 83 L HN 0.288 nan 8.230 nan 0.000 0.441 84 Y N -1.237 119.041 120.300 -0.037 0.000 2.555 84 Y HA 0.347 4.898 4.550 0.002 0.000 0.259 84 Y C 0.784 176.670 175.900 -0.023 0.000 1.179 84 Y CA -0.648 57.428 58.100 -0.040 0.000 1.230 84 Y CB -0.143 38.274 38.460 -0.072 0.000 1.146 84 Y HN 0.232 nan 8.280 nan 0.000 0.526 85 Q N 0.488 120.337 119.800 0.082 0.000 2.180 85 Q HA 0.508 4.849 4.340 0.002 0.000 0.241 85 Q C -0.560 175.149 176.000 -0.485 0.000 0.970 85 Q CA -0.851 54.924 55.803 -0.048 0.000 0.919 85 Q CB 1.864 30.707 28.738 0.175 0.000 1.222 85 Q HN 0.129 nan 8.270 nan 0.000 0.482 86 K N -0.079 119.944 120.400 -0.629 0.000 2.395 86 K HA 0.672 4.993 4.320 0.002 0.000 0.247 86 K C -1.020 175.060 176.600 -0.868 0.000 0.973 86 K CA -0.731 55.106 56.287 -0.749 0.000 0.828 86 K CB 1.916 34.225 32.500 -0.319 0.000 1.272 86 K HN 0.635 nan 8.250 nan 0.000 0.439 87 A N 0.691 123.110 122.820 -0.668 0.000 2.280 87 A HA 0.097 4.418 4.320 0.002 0.000 0.268 87 A C 0.375 177.889 177.584 -0.116 0.000 1.111 87 A CA -0.158 51.725 52.037 -0.257 0.000 0.814 87 A CB 0.045 19.012 19.000 -0.054 0.000 1.093 87 A HN 0.828 nan 8.150 nan 0.000 0.498 88 D N 0.132 120.526 120.400 -0.011 0.000 2.265 88 D HA -0.145 4.496 4.640 0.002 0.000 0.208 88 D C 0.772 177.071 176.300 -0.001 0.000 0.977 88 D CA 1.788 55.800 54.000 0.019 0.000 0.871 88 D CB -0.181 40.659 40.800 0.068 0.000 0.925 88 D HN 0.713 nan 8.370 nan 0.000 0.485 89 D N -1.250 119.141 120.400 -0.015 0.000 2.328 89 D HA 0.141 4.782 4.640 0.002 0.000 0.226 89 D C 1.546 177.826 176.300 -0.033 0.000 1.066 89 D CA 0.638 54.629 54.000 -0.014 0.000 0.861 89 D CB -0.074 40.722 40.800 -0.007 0.000 0.912 89 D HN 0.181 nan 8.370 nan 0.000 0.521 90 G N 0.295 109.059 108.800 -0.059 0.000 2.199 90 G HA2 -0.332 3.629 3.960 0.002 0.000 0.254 90 G HA3 -0.332 3.629 3.960 0.002 0.000 0.254 90 G C 0.302 175.147 174.900 -0.093 0.000 0.982 90 G CA -0.166 44.892 45.100 -0.071 0.000 0.632 90 G HN 0.434 nan 8.290 nan 0.000 0.529 91 R N 1.299 121.741 120.500 -0.096 0.000 2.401 91 R HA 0.349 4.690 4.340 0.002 0.000 0.299 91 R C -2.411 173.790 176.300 -0.164 0.000 1.064 91 R CA -1.450 54.595 56.100 -0.091 0.000 1.000 91 R CB 0.462 30.733 30.300 -0.048 0.000 0.973 91 R HN 0.148 nan 8.270 nan 0.000 0.438 92 P HA -0.064 nan 4.420 nan 0.000 0.266 92 P C 0.191 177.431 177.300 -0.100 0.000 1.195 92 P CA 0.112 63.117 63.100 -0.157 0.000 0.768 92 P CB 0.352 32.008 31.700 -0.074 0.000 0.838 93 F N 3.831 123.740 119.950 -0.069 0.000 2.161 93 F HA -0.108 4.421 4.527 0.002 0.000 0.300 93 F C -0.506 175.240 175.800 -0.090 0.000 1.089 93 F CA 1.671 59.620 58.000 -0.085 0.000 1.282 93 F CB -2.590 36.349 39.000 -0.102 0.000 1.010 93 F HN 0.442 nan 8.300 nan 0.000 0.485 94 P HA -0.209 nan 4.420 nan 0.000 0.216 94 P C 1.691 179.001 177.300 0.015 0.000 1.150 94 P CA 1.607 64.708 63.100 0.002 0.000 0.837 94 P CB -0.148 31.519 31.700 -0.056 0.000 0.786 95 Q N -0.304 119.505 119.800 0.016 0.000 2.119 95 Q HA -0.111 4.230 4.340 0.002 0.000 0.201 95 Q C 1.872 177.889 176.000 0.028 0.000 0.972 95 Q CA 1.320 57.131 55.803 0.013 0.000 0.847 95 Q CB -0.395 28.343 28.738 -0.001 0.000 0.903 95 Q HN 0.020 nan 8.270 nan 0.000 0.433 96 V N 1.060 121.006 119.914 0.054 0.000 2.295 96 V HA -0.300 3.821 4.120 0.002 0.000 0.246 96 V C 2.270 178.390 176.094 0.044 0.000 1.049 96 V CA 1.774 64.113 62.300 0.065 0.000 1.024 96 V CB -0.489 31.417 31.823 0.138 0.000 0.648 96 V HN 0.391 nan 8.190 nan 0.000 0.447 97 I N -0.415 120.179 120.570 0.040 0.000 2.179 97 I HA -0.270 3.901 4.170 0.002 0.000 0.242 97 I C 2.562 178.695 176.117 0.025 0.000 1.088 97 I CA 1.739 63.052 61.300 0.022 0.000 1.357 97 I CB -0.465 37.540 38.000 0.009 0.000 1.051 97 I HN 0.257 nan 8.210 nan 0.000 0.409 98 K N 0.419 120.833 120.400 0.025 0.000 2.097 98 K HA -0.114 4.207 4.320 0.002 0.000 0.206 98 K C 2.199 178.811 176.600 0.020 0.000 1.049 98 K CA 1.579 57.880 56.287 0.024 0.000 0.933 98 K CB -0.222 32.290 32.500 0.020 0.000 0.717 98 K HN 0.169 nan 8.250 nan 0.000 0.442 99 S N 1.096 116.808 115.700 0.019 0.000 2.442 99 S HA -0.072 4.399 4.470 0.002 0.000 0.236 99 S C 1.197 175.806 174.600 0.016 0.000 1.007 99 S CA 1.153 59.363 58.200 0.016 0.000 0.965 99 S CB -0.003 63.207 63.200 0.016 0.000 0.773 99 S HN 0.272 nan 8.310 nan 0.000 0.504 100 K N 0.258 120.669 120.400 0.019 0.000 2.410 100 K HA 0.268 4.589 4.320 0.002 0.000 0.200 100 K C 1.043 177.654 176.600 0.017 0.000 1.023 100 K CA 0.332 56.630 56.287 0.018 0.000 1.149 100 K CB 0.468 32.982 32.500 0.023 0.000 0.859 100 K HN 0.330 nan 8.250 nan 0.000 0.514 101 G N 0.939 109.749 108.800 0.016 0.000 2.143 101 G HA2 -0.230 3.732 3.960 0.002 0.000 0.249 101 G HA3 -0.230 3.732 3.960 0.002 0.000 0.249 101 G C 0.264 175.173 174.900 0.016 0.000 0.981 101 G CA -0.150 44.958 45.100 0.014 0.000 0.665 101 G HN 0.478 nan 8.290 nan 0.000 0.528 102 G N -1.097 107.718 108.800 0.025 0.000 2.410 102 G HA2 0.703 4.665 3.960 0.002 0.000 0.330 102 G HA3 0.703 4.665 3.960 0.002 0.000 0.330 102 G C -0.159 174.775 174.900 0.057 0.000 1.142 102 G CA -0.115 45.006 45.100 0.035 0.000 0.902 102 G HN 0.857 nan 8.290 nan 0.000 0.491 103 V N 0.820 120.790 119.914 0.092 0.000 2.567 103 V HA 0.317 4.438 4.120 0.002 0.000 0.289 103 V C 0.267 176.521 176.094 0.267 0.000 1.049 103 V CA -0.619 61.780 62.300 0.165 0.000 0.969 103 V CB 1.614 33.540 31.823 0.171 0.000 0.995 103 V HN 0.483 nan 8.190 nan 0.000 0.471 104 V N 3.427 123.428 119.914 0.146 0.000 2.465 104 V HA 0.700 4.821 4.120 0.002 0.000 0.279 104 V C 0.756 176.614 176.094 -0.393 0.000 1.045 104 V CA -0.000 62.276 62.300 -0.040 0.000 0.938 104 V CB 1.209 32.978 31.823 -0.090 0.000 0.986 104 V HN 1.018 nan 8.190 nan 0.000 0.467 105 G N 3.397 111.698 108.800 -0.832 0.000 2.473 105 G HA2 0.743 4.705 3.960 0.002 0.000 0.321 105 G HA3 0.743 4.705 3.960 0.002 0.000 0.321 105 G C -1.579 172.866 174.900 -0.758 0.000 1.200 105 G CA -0.553 43.571 45.100 -1.626 0.000 0.963 105 G HN 0.595 nan 8.290 nan 0.000 0.483 106 I N -0.014 120.179 120.570 -0.629 0.000 2.569 106 I HA 0.418 4.589 4.170 0.002 0.000 0.290 106 I C -0.360 175.570 176.117 -0.311 0.000 1.088 106 I CA -1.274 59.732 61.300 -0.490 0.000 1.047 106 I CB 2.070 39.622 38.000 -0.748 0.000 1.237 106 I HN 0.336 nan 8.210 nan 0.000 0.421 107 K N 6.535 126.808 120.400 -0.210 0.000 2.379 107 K HA 0.271 4.592 4.320 0.002 0.000 0.284 107 K C 0.292 176.845 176.600 -0.078 0.000 1.044 107 K CA 0.273 56.513 56.287 -0.080 0.000 0.974 107 K CB 0.934 33.443 32.500 0.015 0.000 0.962 107 K HN 0.638 nan 8.250 nan 0.000 0.474 108 V N 0.204 120.129 119.914 0.019 0.000 3.556 108 V HA 0.093 4.214 4.120 0.002 0.000 0.287 108 V C 0.299 176.416 176.094 0.038 0.000 1.422 108 V CA 0.060 62.430 62.300 0.116 0.000 1.038 108 V CB -0.388 31.619 31.823 0.306 0.000 0.850 108 V HN 0.768 nan 8.190 nan 0.000 0.437 109 D N 0.872 121.143 120.400 -0.215 0.000 2.360 109 D HA 0.219 4.860 4.640 0.002 0.000 0.242 109 D C 0.251 176.308 176.300 -0.405 0.000 1.184 109 D CA -0.326 53.247 54.000 -0.712 0.000 0.930 109 D CB 0.661 40.626 40.800 -1.392 0.000 1.161 109 D HN 0.241 nan 8.370 nan 0.000 0.447 110 K N 0.538 120.679 120.400 -0.432 0.000 2.861 110 K HA 0.421 4.742 4.320 0.002 0.000 0.210 110 K C 0.182 176.659 176.600 -0.204 0.000 1.112 110 K CA -0.320 55.838 56.287 -0.215 0.000 1.076 110 K CB 0.543 32.967 32.500 -0.126 0.000 0.853 110 K HN 0.741 nan 8.250 nan 0.000 0.463 111 G N 0.852 109.490 108.800 -0.271 0.000 2.795 111 G HA2 -0.246 3.716 3.960 0.002 0.000 0.664 111 G HA3 -0.246 3.716 3.960 0.002 0.000 0.664 111 G C -0.188 174.595 174.900 -0.195 0.000 1.381 111 G CA -0.511 44.469 45.100 -0.200 0.000 0.853 111 G HN 0.211 nan 8.290 nan 0.000 0.545 112 V N -1.712 118.123 119.914 -0.132 0.000 2.904 112 V HA 0.880 5.001 4.120 0.002 0.000 0.305 112 V C 1.016 177.076 176.094 -0.056 0.000 1.067 112 V CA 0.154 62.400 62.300 -0.090 0.000 1.044 112 V CB 1.211 32.996 31.823 -0.062 0.000 1.050 112 V HN 2.287 nan 8.190 nan 0.000 0.475 113 V N -0.925 118.970 119.914 -0.032 0.000 2.925 113 V HA 0.741 4.862 4.120 0.002 0.000 0.311 113 V C -2.789 173.304 176.094 -0.003 0.000 1.104 113 V CA -2.183 60.108 62.300 -0.016 0.000 0.954 113 V CB 1.831 33.650 31.823 -0.008 0.000 1.022 113 V HN 0.901 nan 8.190 nan 0.000 0.427 114 P HA 0.324 nan 4.420 nan 0.000 0.275 114 P C -0.763 176.544 177.300 0.012 0.000 1.227 114 P CA -0.122 62.982 63.100 0.006 0.000 0.781 114 P CB 1.186 32.889 31.700 0.005 0.000 0.906 115 L N 2.668 123.901 121.223 0.015 0.000 2.261 115 L HA 0.367 4.709 4.340 0.002 0.000 0.289 115 L C 1.059 177.940 176.870 0.018 0.000 1.059 115 L CA -0.803 54.048 54.840 0.019 0.000 0.816 115 L CB 0.816 42.888 42.059 0.022 0.000 1.191 115 L HN 0.435 nan 8.230 nan 0.000 0.431 116 A N 2.680 125.510 122.820 0.017 0.000 2.531 116 A HA 0.424 4.745 4.320 0.002 0.000 0.236 116 A C 1.297 178.891 177.584 0.017 0.000 1.062 116 A CA 0.690 52.736 52.037 0.016 0.000 0.760 116 A CB 0.057 19.065 19.000 0.014 0.000 0.995 116 A HN 1.129 nan 8.150 nan 0.000 0.501 117 G N 0.837 109.647 108.800 0.017 0.000 2.159 117 G HA2 -0.128 3.833 3.960 0.002 0.000 0.256 117 G HA3 -0.128 3.833 3.960 0.002 0.000 0.256 117 G C 0.484 175.397 174.900 0.022 0.000 0.977 117 G CA 1.312 46.422 45.100 0.017 0.000 0.652 117 G HN 2.285 nan 8.290 nan 0.000 0.531 118 T N -2.756 111.813 114.554 0.025 0.000 2.940 118 T HA 0.565 4.916 4.350 0.002 0.000 0.288 118 T C 0.059 174.782 174.700 0.038 0.000 1.045 118 T CA -0.106 62.014 62.100 0.033 0.000 1.018 118 T CB 1.890 70.777 68.868 0.031 0.000 1.151 118 T HN 0.282 nan 8.240 nan 0.000 0.529 119 N N 0.167 118.898 118.700 0.051 0.000 2.968 119 N HA 0.339 5.080 4.740 0.002 0.000 0.271 119 N C 1.173 176.703 175.510 0.034 0.000 1.174 119 N CA 0.241 53.321 53.050 0.050 0.000 1.096 119 N CB -0.807 37.724 38.487 0.072 0.000 1.403 119 N HN 1.161 nan 8.380 nan 0.000 0.522 120 G N 1.544 110.360 108.800 0.026 0.000 2.179 120 G HA2 -0.285 3.676 3.960 0.002 0.000 0.257 120 G HA3 -0.285 3.676 3.960 0.002 0.000 0.257 120 G C -0.164 174.746 174.900 0.018 0.000 1.010 120 G CA 0.162 45.273 45.100 0.019 0.000 0.736 120 G HN 0.618 nan 8.290 nan 0.000 0.513 121 E N 0.017 120.230 120.200 0.021 0.000 2.314 121 E HA 0.620 4.971 4.350 0.002 0.000 0.262 121 E C 0.742 177.351 176.600 0.016 0.000 1.093 121 E CA 0.227 56.639 56.400 0.020 0.000 0.908 121 E CB 0.984 30.700 29.700 0.025 0.000 1.091 121 E HN 0.456 nan 8.360 nan 0.000 0.425 122 T N -1.961 112.602 114.554 0.014 0.000 2.865 122 T HA 0.554 4.905 4.350 0.002 0.000 0.294 122 T C -0.258 174.454 174.700 0.020 0.000 1.119 122 T CA -0.798 61.309 62.100 0.012 0.000 1.007 122 T CB 1.978 70.846 68.868 -0.000 0.000 1.225 122 T HN 0.385 nan 8.240 nan 0.000 0.515 123 T N -0.569 114.000 114.554 0.024 0.000 2.831 123 T HA 0.713 5.064 4.350 0.002 0.000 0.287 123 T C -1.095 173.628 174.700 0.039 0.000 1.070 123 T CA -0.439 61.691 62.100 0.049 0.000 1.010 123 T CB 1.708 70.613 68.868 0.062 0.000 1.264 123 T HN 0.854 nan 8.240 nan 0.000 0.532 124 T N 2.069 116.679 114.554 0.093 0.000 2.863 124 T HA 0.562 4.913 4.350 0.002 0.000 0.285 124 T C -0.672 174.073 174.700 0.075 0.000 1.009 124 T CA -0.715 61.383 62.100 -0.003 0.000 0.989 124 T CB 1.542 70.346 68.868 -0.108 0.000 1.004 124 T HN 0.720 nan 8.240 nan 0.000 0.455 125 Q N 0.815 120.554 119.800 -0.101 0.000 2.240 125 Q HA 0.780 5.121 4.340 0.002 0.000 0.260 125 Q C 0.499 176.394 176.000 -0.174 0.000 1.018 125 Q CA -1.019 54.781 55.803 -0.004 0.000 0.898 125 Q CB 1.466 30.199 28.738 -0.008 0.000 1.301 125 Q HN 0.849 nan 8.270 nan 0.000 0.469 126 G N -0.298 108.556 108.800 0.089 0.000 2.507 126 G HA2 -0.150 3.811 3.960 0.002 0.000 0.205 126 G HA3 -0.150 3.811 3.960 0.002 0.000 0.205 126 G C 0.361 175.498 174.900 0.396 0.000 0.996 126 G CA -0.003 45.161 45.100 0.106 0.000 0.776 126 G HN 0.487 nan 8.290 nan 0.000 0.532 127 L N 0.708 122.176 121.223 0.408 0.000 2.313 127 L HA 0.191 4.533 4.340 0.002 0.000 0.214 127 L C 0.455 177.425 176.870 0.166 0.000 1.119 127 L CA 0.257 55.264 54.840 0.280 0.000 0.809 127 L CB -0.260 41.909 42.059 0.185 0.000 0.933 127 L HN 0.053 nan 8.230 nan 0.000 0.449 128 D N 1.325 121.804 120.400 0.132 0.000 2.434 128 D HA 0.200 4.841 4.640 0.002 0.000 0.252 128 D C 1.259 177.603 176.300 0.073 0.000 1.185 128 D CA 1.093 55.143 54.000 0.083 0.000 0.886 128 D CB 0.852 41.688 40.800 0.060 0.000 1.148 128 D HN 0.274 nan 8.370 nan 0.000 0.483 129 G N 2.058 110.891 108.800 0.056 0.000 2.187 129 G HA2 -0.347 3.615 3.960 0.002 0.000 0.261 129 G HA3 -0.347 3.615 3.960 0.002 0.000 0.261 129 G C 1.002 175.936 174.900 0.057 0.000 1.000 129 G CA 0.573 45.697 45.100 0.040 0.000 0.718 129 G HN 0.512 nan 8.290 nan 0.000 0.519 130 L N 1.001 122.282 121.223 0.096 0.000 2.083 130 L HA 0.106 4.447 4.340 0.002 0.000 0.209 130 L C 2.724 179.655 176.870 0.102 0.000 1.083 130 L CA 3.034 57.956 54.840 0.137 0.000 0.752 130 L CB -0.811 41.367 42.059 0.198 0.000 0.899 130 L HN 0.376 nan 8.230 nan 0.000 0.433 131 S N -0.739 115.001 115.700 0.068 0.000 2.359 131 S HA -0.226 4.245 4.470 0.002 0.000 0.224 131 S C 1.865 176.484 174.600 0.030 0.000 1.035 131 S CA 1.615 59.844 58.200 0.047 0.000 1.018 131 S CB -0.233 62.986 63.200 0.032 0.000 0.876 131 S HN 0.597 nan 8.310 nan 0.000 0.448 132 E N 0.925 121.133 120.200 0.013 0.000 2.077 132 E HA -0.051 4.300 4.350 0.002 0.000 0.193 132 E C 2.343 178.913 176.600 -0.051 0.000 0.989 132 E CA 1.070 57.461 56.400 -0.014 0.000 0.800 132 E CB -0.203 29.484 29.700 -0.021 0.000 0.746 132 E HN 0.485 nan 8.360 nan 0.000 0.452 133 R N -0.381 120.085 120.500 -0.055 0.000 2.081 133 R HA -0.071 4.271 4.340 0.002 0.000 0.235 133 R C 2.375 178.586 176.300 -0.149 0.000 1.131 133 R CA 1.374 57.364 56.100 -0.183 0.000 0.960 133 R CB -0.614 29.640 30.300 -0.076 0.000 0.856 133 R HN 0.250 nan 8.270 nan 0.000 0.436 134 C N 0.123 119.470 119.300 0.078 0.000 2.446 134 C HA -0.034 4.427 4.460 0.002 0.000 0.277 134 C C 2.943 177.996 174.990 0.105 0.000 1.275 134 C CA 0.717 59.843 59.018 0.179 0.000 1.727 134 C CB -0.909 26.920 27.740 0.148 0.000 2.010 134 C HN 0.597 nan 8.230 nan 0.000 0.486 135 A N -0.074 122.771 122.820 0.041 0.000 1.902 135 A HA -0.260 4.061 4.320 0.002 0.000 0.217 135 A C 2.068 179.664 177.584 0.020 0.000 1.181 135 A CA 2.231 54.285 52.037 0.028 0.000 0.623 135 A CB -0.634 18.372 19.000 0.010 0.000 0.818 135 A HN 0.592 nan 8.150 nan 0.000 0.443 136 Q N -1.333 118.445 119.800 -0.035 0.000 2.083 136 Q HA -0.134 4.207 4.340 0.002 0.000 0.198 136 Q C 1.729 177.752 176.000 0.038 0.000 0.969 136 Q CA 1.821 57.596 55.803 -0.046 0.000 0.838 136 Q CB -0.560 28.090 28.738 -0.147 0.000 0.900 136 Q HN 0.674 nan 8.270 nan 0.000 0.436 137 Y N 0.398 120.741 120.300 0.072 0.000 2.207 137 Y HA -0.158 4.393 4.550 0.002 0.000 0.287 137 Y C 2.192 178.094 175.900 0.004 0.000 1.156 137 Y CA 1.521 59.642 58.100 0.036 0.000 1.182 137 Y CB -0.546 37.926 38.460 0.020 0.000 0.979 137 Y HN 0.125 nan 8.280 nan 0.000 0.521 138 K N 0.944 121.449 120.400 0.174 0.000 2.026 138 K HA -0.159 4.162 4.320 0.002 0.000 0.208 138 K C 1.805 178.449 176.600 0.073 0.000 1.048 138 K CA 1.687 58.034 56.287 0.099 0.000 0.929 138 K CB -0.179 32.369 32.500 0.080 0.000 0.713 138 K HN 0.170 nan 8.250 nan 0.000 0.439 139 K N 0.186 120.628 120.400 0.071 0.000 2.147 139 K HA -0.103 4.218 4.320 0.002 0.000 0.205 139 K C 0.717 177.354 176.600 0.062 0.000 1.049 139 K CA 1.395 57.716 56.287 0.056 0.000 0.936 139 K CB -0.023 32.506 32.500 0.047 0.000 0.722 139 K HN 0.227 nan 8.250 nan 0.000 0.446 140 D N -0.700 119.752 120.400 0.086 0.000 2.319 140 D HA 0.068 4.709 4.640 0.002 0.000 0.230 140 D C 0.949 177.246 176.300 -0.005 0.000 1.094 140 D CA 0.565 54.605 54.000 0.067 0.000 0.856 140 D CB 0.864 41.745 40.800 0.135 0.000 0.915 140 D HN 0.421 nan 8.370 nan 0.000 0.517 141 G N 0.155 108.960 108.800 0.008 0.000 2.201 141 G HA2 -0.159 3.802 3.960 0.002 0.000 0.212 141 G HA3 -0.159 3.802 3.960 0.002 0.000 0.212 141 G C 0.506 175.387 174.900 -0.031 0.000 0.994 141 G CA -0.047 45.043 45.100 -0.016 0.000 0.644 141 G HN 0.562 nan 8.290 nan 0.000 0.508 142 A N 0.214 123.012 122.820 -0.037 0.000 2.331 142 A HA 0.656 4.978 4.320 0.002 0.000 0.283 142 A C 0.661 178.240 177.584 -0.009 0.000 1.142 142 A CA 0.479 52.464 52.037 -0.086 0.000 0.812 142 A CB 0.555 19.459 19.000 -0.161 0.000 1.074 142 A HN 0.105 nan 8.150 nan 0.000 0.497 143 D N 0.282 120.695 120.400 0.021 0.000 2.479 143 D HA 0.217 4.858 4.640 0.002 0.000 0.216 143 D C -0.394 176.040 176.300 0.224 0.000 1.110 143 D CA 0.838 54.913 54.000 0.125 0.000 0.841 143 D CB 0.427 41.323 40.800 0.160 0.000 1.040 143 D HN 0.545 nan 8.370 nan 0.000 0.505 144 F N -0.040 119.911 119.950 0.002 0.000 2.662 144 F HA 0.797 5.325 4.527 0.002 0.000 0.312 144 F C -1.434 174.381 175.800 0.025 0.000 1.113 144 F CA -1.596 56.410 58.000 0.010 0.000 0.951 144 F CB 1.153 40.151 39.000 -0.003 0.000 1.344 144 F HN -0.192 nan 8.300 nan 0.000 0.462 145 A N 1.789 124.723 122.820 0.190 0.000 2.435 145 A HA 0.813 5.134 4.320 0.002 0.000 0.296 145 A C -1.559 176.202 177.584 0.294 0.000 1.147 145 A CA -0.913 51.202 52.037 0.130 0.000 0.775 145 A CB 2.004 21.160 19.000 0.260 0.000 1.340 145 A HN 0.826 nan 8.150 nan 0.000 0.427 146 K N 1.051 121.572 120.400 0.201 0.000 2.397 146 K HA 0.410 4.731 4.320 0.002 0.000 0.253 146 K C -2.231 174.430 176.600 0.103 0.000 0.932 146 K CA -0.338 56.057 56.287 0.180 0.000 0.795 146 K CB 1.716 34.270 32.500 0.090 0.000 1.159 146 K HN 0.805 nan 8.250 nan 0.000 0.424 147 W N 6.374 127.514 121.300 -0.266 0.000 3.132 147 W HA 0.347 5.008 4.660 0.002 0.000 0.337 147 W C -1.641 174.695 176.519 -0.305 0.000 1.082 147 W CA -0.569 56.473 57.345 -0.504 0.000 1.242 147 W CB 1.108 29.708 29.460 -1.434 0.000 1.354 147 W HN 0.726 nan 8.180 nan 0.000 0.461 148 R N 5.327 125.717 120.500 -0.184 0.000 2.295 148 R HA 0.627 4.968 4.340 0.002 0.000 0.324 148 R C -1.177 175.088 176.300 -0.057 0.000 0.968 148 R CA -0.024 56.041 56.100 -0.058 0.000 0.837 148 R CB 0.880 31.134 30.300 -0.077 0.000 1.133 148 R HN 0.436 nan 8.270 nan 0.000 0.450 149 C N 3.956 123.300 119.300 0.073 0.000 2.391 149 C HA 0.611 5.072 4.460 0.002 0.000 0.339 149 C C -0.444 174.562 174.990 0.028 0.000 1.205 149 C CA -0.538 58.524 59.018 0.073 0.000 1.937 149 C CB 1.485 29.301 27.740 0.126 0.000 2.341 149 C HN 0.566 nan 8.230 nan 0.000 0.516 150 V N 4.539 124.461 119.914 0.014 0.000 2.487 150 V HA 0.575 4.696 4.120 0.002 0.000 0.298 150 V C -0.396 175.705 176.094 0.012 0.000 1.028 150 V CA -0.324 61.980 62.300 0.008 0.000 0.860 150 V CB 1.419 33.238 31.823 -0.006 0.000 0.991 150 V HN 0.687 nan 8.190 nan 0.000 0.427 151 L N 3.928 125.158 121.223 0.012 0.000 2.370 151 L HA 0.704 5.045 4.340 0.002 0.000 0.266 151 L C -0.452 176.422 176.870 0.007 0.000 1.002 151 L CA -0.709 54.137 54.840 0.010 0.000 0.818 151 L CB 2.460 44.523 42.059 0.007 0.000 1.325 151 L HN 0.566 nan 8.230 nan 0.000 0.418 152 K N 2.196 122.599 120.400 0.005 0.000 2.371 152 K HA 0.592 4.913 4.320 0.002 0.000 0.251 152 K C -1.282 175.307 176.600 -0.018 0.000 0.934 152 K CA -0.614 55.675 56.287 0.002 0.000 0.798 152 K CB 1.958 34.467 32.500 0.014 0.000 1.204 152 K HN 0.506 nan 8.250 nan 0.000 0.427 153 I N 3.336 123.870 120.570 -0.059 0.000 2.325 153 I HA 0.360 4.532 4.170 0.002 0.000 0.291 153 I C 0.557 176.646 176.117 -0.047 0.000 1.019 153 I CA -0.052 61.171 61.300 -0.129 0.000 1.302 153 I CB 1.387 39.114 38.000 -0.454 0.000 1.401 153 I HN 0.817 nan 8.210 nan 0.000 0.485 154 G N 3.885 112.672 108.800 -0.022 0.000 2.749 154 G HA2 0.189 4.150 3.960 0.002 0.000 0.300 154 G HA3 0.189 4.150 3.960 0.002 0.000 0.300 154 G C 0.156 175.039 174.900 -0.029 0.000 1.352 154 G CA -0.358 44.737 45.100 -0.010 0.000 0.789 154 G HN 0.573 nan 8.290 nan 0.000 0.509 155 E N -1.078 119.060 120.200 -0.103 0.000 2.085 155 E HA -0.154 4.197 4.350 0.002 0.000 0.194 155 E C 1.058 177.599 176.600 -0.099 0.000 0.994 155 E CA 1.589 57.873 56.400 -0.194 0.000 0.801 155 E CB -0.078 29.358 29.700 -0.441 0.000 0.743 155 E HN 0.644 nan 8.360 nan 0.000 0.453 156 H N -1.152 117.930 119.070 0.019 0.000 2.662 156 H HA 0.187 4.745 4.556 0.002 0.000 0.268 156 H C -0.592 174.748 175.328 0.020 0.000 1.152 156 H CA 0.001 56.060 56.048 0.019 0.000 1.072 156 H CB 0.937 30.710 29.762 0.017 0.000 1.660 156 H HN 0.039 nan 8.280 nan 0.000 0.584 157 T N -1.087 113.529 114.554 0.103 0.000 2.907 157 T HA 0.360 4.711 4.350 0.002 0.000 0.292 157 T C -3.117 171.607 174.700 0.039 0.000 1.043 157 T CA -2.517 59.622 62.100 0.065 0.000 1.003 157 T CB 2.953 71.846 68.868 0.043 0.000 1.084 157 T HN -0.164 nan 8.240 nan 0.000 0.483 158 P HA 0.236 nan 4.420 nan 0.000 0.281 158 P C 0.197 177.525 177.300 0.047 0.000 1.252 158 P CA -0.246 62.874 63.100 0.034 0.000 0.778 158 P CB 0.887 32.597 31.700 0.018 0.000 0.895 159 S N 2.210 117.938 115.700 0.046 0.000 2.608 159 S HA 0.324 4.795 4.470 0.002 0.000 0.261 159 S C 1.639 176.258 174.600 0.032 0.000 1.314 159 S CA -0.013 58.213 58.200 0.044 0.000 0.992 159 S CB 0.387 63.611 63.200 0.040 0.000 0.935 159 S HN 0.508 nan 8.310 nan 0.000 0.564 160 A N 0.629 123.466 122.820 0.028 0.000 1.902 160 A HA -0.040 4.281 4.320 0.002 0.000 0.217 160 A C 2.045 179.640 177.584 0.018 0.000 1.181 160 A CA 1.618 53.669 52.037 0.022 0.000 0.623 160 A CB -1.056 17.956 19.000 0.020 0.000 0.818 160 A HN 0.947 nan 8.150 nan 0.000 0.443 161 L N -0.258 120.977 121.223 0.019 0.000 2.017 161 L HA -0.035 4.306 4.340 0.002 0.000 0.208 161 L C 2.632 179.514 176.870 0.020 0.000 1.073 161 L CA 2.281 57.132 54.840 0.019 0.000 0.745 161 L CB -0.847 41.223 42.059 0.019 0.000 0.894 161 L HN 0.322 nan 8.230 nan 0.000 0.432 162 A N -0.154 122.679 122.820 0.022 0.000 1.902 162 A HA -0.176 4.145 4.320 0.002 0.000 0.217 162 A C 2.271 179.865 177.584 0.016 0.000 1.181 162 A CA 2.140 54.190 52.037 0.022 0.000 0.623 162 A CB -0.898 18.116 19.000 0.023 0.000 0.818 162 A HN 0.537 nan 8.150 nan 0.000 0.443 163 I N -0.976 119.601 120.570 0.012 0.000 2.179 163 I HA -0.269 3.902 4.170 0.002 0.000 0.242 163 I C 2.774 178.890 176.117 -0.001 0.000 1.088 163 I CA 1.661 62.962 61.300 0.002 0.000 1.357 163 I CB -0.355 37.644 38.000 -0.002 0.000 1.051 163 I HN 0.401 nan 8.210 nan 0.000 0.409 164 M N 0.840 120.443 119.600 0.005 0.000 2.086 164 M HA -0.232 4.249 4.480 0.002 0.000 0.261 164 M C 2.237 178.542 176.300 0.008 0.000 1.067 164 M CA 2.104 57.408 55.300 0.006 0.000 1.116 164 M CB -0.553 32.054 32.600 0.012 0.000 1.348 164 M HN 0.164 nan 8.290 nan 0.000 0.407 165 E N 0.829 121.038 120.200 0.015 0.000 2.047 165 E HA -0.158 4.194 4.350 0.002 0.000 0.191 165 E C 1.611 178.223 176.600 0.020 0.000 0.987 165 E CA 1.864 58.277 56.400 0.022 0.000 0.799 165 E CB -0.513 29.204 29.700 0.030 0.000 0.752 165 E HN 0.543 nan 8.360 nan 0.000 0.449 166 N N 0.167 118.880 118.700 0.021 0.000 2.188 166 N HA -0.122 4.619 4.740 0.002 0.000 0.184 166 N C 1.686 177.188 175.510 -0.014 0.000 1.018 166 N CA 1.365 54.432 53.050 0.029 0.000 0.858 166 N CB -0.263 38.244 38.487 0.033 0.000 0.989 166 N HN 0.317 nan 8.380 nan 0.000 0.426 167 A N 1.381 124.179 122.820 -0.036 0.000 1.902 167 A HA -0.182 4.139 4.320 0.002 0.000 0.217 167 A C 2.132 179.647 177.584 -0.115 0.000 1.181 167 A CA 1.682 53.671 52.037 -0.080 0.000 0.623 167 A CB -0.784 18.176 19.000 -0.066 0.000 0.818 167 A HN 0.320 nan 8.150 nan 0.000 0.443 168 N N -0.496 118.158 118.700 -0.076 0.000 2.084 168 N HA -0.125 4.616 4.740 0.002 0.000 0.190 168 N C 1.537 176.922 175.510 -0.207 0.000 1.030 168 N CA 1.531 54.517 53.050 -0.105 0.000 0.849 168 N CB -0.285 38.205 38.487 0.005 0.000 1.012 168 N HN 0.147 nan 8.380 nan 0.000 0.423 169 V N 0.318 120.160 119.914 -0.121 0.000 2.515 169 V HA -0.080 4.041 4.120 0.002 0.000 0.250 169 V C 1.956 177.837 176.094 -0.354 0.000 1.058 169 V CA 1.205 63.415 62.300 -0.150 0.000 1.064 169 V CB -0.336 31.516 31.823 0.048 0.000 0.675 169 V HN 0.353 nan 8.190 nan 0.000 0.461 170 L N -0.126 120.920 121.223 -0.295 0.000 2.093 170 L HA -0.077 4.264 4.340 0.002 0.000 0.208 170 L C 2.697 179.391 176.870 -0.294 0.000 1.085 170 L CA 1.501 56.148 54.840 -0.322 0.000 0.755 170 L CB -0.694 41.260 42.059 -0.176 0.000 0.904 170 L HN 0.413 nan 8.230 nan 0.000 0.435 171 A N -0.458 122.128 122.820 -0.389 0.000 1.930 171 A HA -0.147 4.175 4.320 0.002 0.000 0.217 171 A C 2.363 179.623 177.584 -0.541 0.000 1.175 171 A CA 1.021 52.755 52.037 -0.505 0.000 0.627 171 A CB -0.309 18.229 19.000 -0.769 0.000 0.815 171 A HN 0.200 nan 8.150 nan 0.000 0.443 172 R N -1.204 118.966 120.500 -0.549 0.000 2.073 172 R HA -0.160 4.182 4.340 0.002 0.000 0.234 172 R C 2.105 178.248 176.300 -0.263 0.000 1.134 172 R CA 1.851 57.761 56.100 -0.316 0.000 0.952 172 R CB -1.231 28.945 30.300 -0.207 0.000 0.850 172 R HN 0.788 nan 8.270 nan 0.000 0.433 173 Y N 0.996 120.967 120.300 -0.549 0.000 2.128 173 Y HA -0.178 4.373 4.550 0.002 0.000 0.284 173 Y C 2.151 177.862 175.900 -0.314 0.000 1.154 173 Y CA 1.485 59.233 58.100 -0.587 0.000 1.149 173 Y CB -0.595 37.116 38.460 -1.249 0.000 0.976 173 Y HN 0.041 nan 8.280 nan 0.000 0.505 174 A N -0.319 122.068 122.820 -0.722 0.000 1.902 174 A HA -0.198 4.123 4.320 0.002 0.000 0.217 174 A C 2.539 179.917 177.584 -0.343 0.000 1.181 174 A CA 1.992 53.635 52.037 -0.657 0.000 0.623 174 A CB -1.485 17.287 19.000 -0.381 0.000 0.818 174 A HN 0.574 nan 8.150 nan 0.000 0.443 175 S N -0.423 115.144 115.700 -0.221 0.000 2.356 175 S HA -0.121 4.350 4.470 0.002 0.000 0.223 175 S C 1.914 176.469 174.600 -0.075 0.000 1.032 175 S CA 1.471 59.620 58.200 -0.085 0.000 1.005 175 S CB -0.503 62.693 63.200 -0.008 0.000 0.867 175 S HN 0.489 nan 8.310 nan 0.000 0.449 176 I N 0.826 121.338 120.570 -0.098 0.000 2.226 176 I HA -0.205 3.966 4.170 0.002 0.000 0.245 176 I C 2.580 178.666 176.117 -0.052 0.000 1.100 176 I CA 0.857 62.129 61.300 -0.047 0.000 1.374 176 I CB -0.547 37.444 38.000 -0.016 0.000 1.057 176 I HN 0.422 nan 8.210 nan 0.000 0.413 177 C N 0.458 119.677 119.300 -0.134 0.000 2.413 177 C HA -0.197 4.264 4.460 0.002 0.000 0.277 177 C C 2.849 177.809 174.990 -0.050 0.000 1.228 177 C CA 0.978 59.933 59.018 -0.104 0.000 1.731 177 C CB -1.114 26.473 27.740 -0.256 0.000 2.042 177 C HN 0.517 nan 8.230 nan 0.000 0.468 178 Q N -0.251 119.511 119.800 -0.064 0.000 2.226 178 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 178 Q C 2.186 178.190 176.000 0.006 0.000 0.975 178 Q CA 1.006 56.806 55.803 -0.006 0.000 0.866 178 Q CB -0.261 28.489 28.738 0.019 0.000 0.915 178 Q HN 0.669 nan 8.270 nan 0.000 0.440 179 Q N 0.145 119.945 119.800 -0.001 0.000 2.364 179 Q HA -0.019 4.322 4.340 0.002 0.000 0.207 179 Q C 0.711 176.718 176.000 0.011 0.000 0.970 179 Q CA 0.766 56.572 55.803 0.006 0.000 0.888 179 Q CB 0.158 28.901 28.738 0.007 0.000 0.951 179 Q HN 0.408 nan 8.270 nan 0.000 0.469 180 N N -0.772 117.938 118.700 0.018 0.000 2.234 180 N HA 0.113 4.854 4.740 0.002 0.000 0.227 180 N C 0.363 175.896 175.510 0.038 0.000 1.151 180 N CA 0.595 53.663 53.050 0.030 0.000 0.865 180 N CB 1.391 39.903 38.487 0.042 0.000 1.066 180 N HN 0.242 nan 8.380 nan 0.000 0.515 181 G N 1.183 110.004 108.800 0.034 0.000 2.179 181 G HA2 -0.235 3.726 3.960 0.002 0.000 0.257 181 G HA3 -0.235 3.726 3.960 0.002 0.000 0.257 181 G C -0.076 174.860 174.900 0.061 0.000 1.010 181 G CA -0.065 45.062 45.100 0.045 0.000 0.736 181 G HN 0.253 nan 8.290 nan 0.000 0.513 182 I N 0.792 121.397 120.570 0.059 0.000 2.354 182 I HA 0.345 4.516 4.170 0.002 0.000 0.292 182 I C 0.735 176.893 176.117 0.068 0.000 0.989 182 I CA -1.048 60.298 61.300 0.077 0.000 1.188 182 I CB 1.669 39.716 38.000 0.077 0.000 1.342 182 I HN -0.148 nan 8.210 nan 0.000 0.457 183 V N 9.312 129.296 119.914 0.117 0.000 2.427 183 V HA 0.177 4.298 4.120 0.002 0.000 0.268 183 V C -1.896 174.258 176.094 0.101 0.000 1.046 183 V CA -1.147 61.208 62.300 0.092 0.000 0.970 183 V CB 0.928 32.805 31.823 0.090 0.000 1.001 183 V HN 0.565 nan 8.190 nan 0.000 0.476 184 P HA 0.364 nan 4.420 nan 0.000 0.292 184 P C -0.646 176.702 177.300 0.080 0.000 1.287 184 P CA -0.312 62.752 63.100 -0.060 0.000 0.800 184 P CB 1.298 32.686 31.700 -0.521 0.000 0.945 185 I N 3.775 124.502 120.570 0.262 0.000 2.297 185 I HA 0.147 4.318 4.170 0.002 0.000 0.291 185 I C 0.360 176.625 176.117 0.247 0.000 1.033 185 I CA -0.985 60.424 61.300 0.181 0.000 1.253 185 I CB 1.443 39.555 38.000 0.187 0.000 1.396 185 I HN 0.023 nan 8.210 nan 0.000 0.476 186 V N 6.709 126.701 119.914 0.129 0.000 2.427 186 V HA 0.081 4.202 4.120 0.002 0.000 0.268 186 V C 0.476 176.597 176.094 0.045 0.000 1.046 186 V CA -0.155 62.208 62.300 0.104 0.000 0.970 186 V CB 0.740 32.539 31.823 -0.041 0.000 1.001 186 V HN 0.721 nan 8.190 nan 0.000 0.476 187 E N 8.194 128.439 120.200 0.075 0.000 2.256 187 E HA 0.341 4.692 4.350 0.002 0.000 0.243 187 E C -2.591 174.036 176.600 0.044 0.000 0.925 187 E CA -1.898 54.533 56.400 0.051 0.000 0.748 187 E CB 1.655 31.398 29.700 0.072 0.000 1.206 187 E HN 0.474 nan 8.360 nan 0.000 0.428 188 P HA 0.179 nan 4.420 nan 0.000 0.227 188 P C -0.873 176.437 177.300 0.016 0.000 1.815 188 P CA -0.354 62.750 63.100 0.007 0.000 1.134 188 P CB 0.297 31.979 31.700 -0.031 0.000 1.795 189 E N 3.825 124.042 120.200 0.028 0.000 2.257 189 E HA 0.220 4.571 4.350 0.002 0.000 0.278 189 E C -0.678 175.939 176.600 0.028 0.000 1.049 189 E CA -0.524 55.897 56.400 0.034 0.000 0.876 189 E CB 0.354 30.075 29.700 0.036 0.000 1.035 189 E HN 0.364 nan 8.360 nan 0.000 0.419 190 I N 6.480 127.070 120.570 0.033 0.000 2.307 190 I HA 0.146 4.317 4.170 0.002 0.000 0.289 190 I C 0.107 176.248 176.117 0.040 0.000 1.021 190 I CA -0.636 60.679 61.300 0.025 0.000 1.224 190 I CB 0.718 38.729 38.000 0.018 0.000 1.376 190 I HN 0.506 nan 8.210 nan 0.000 0.470 191 L N 8.624 129.869 121.223 0.036 0.000 2.506 191 L HA 0.083 4.424 4.340 0.002 0.000 0.281 191 L C -1.021 175.906 176.870 0.095 0.000 1.228 191 L CA -0.868 54.001 54.840 0.048 0.000 0.850 191 L CB 0.194 42.274 42.059 0.036 0.000 1.110 191 L HN 0.471 nan 8.230 nan 0.000 0.496 192 P HA 0.025 nan 4.420 nan 0.000 0.249 192 P C -0.312 177.109 177.300 0.202 0.000 1.229 192 P CA -0.083 63.115 63.100 0.164 0.000 0.788 192 P CB 0.113 31.866 31.700 0.087 0.000 1.072 193 D N 1.089 121.579 120.400 0.150 0.000 2.533 193 D HA 0.342 4.984 4.640 0.002 0.000 0.236 193 D C 1.323 177.755 176.300 0.220 0.000 1.137 193 D CA 1.954 56.039 54.000 0.142 0.000 0.867 193 D CB -0.111 40.741 40.800 0.085 0.000 1.170 193 D HN 0.277 nan 8.370 nan 0.000 0.474 194 G N 2.031 110.916 108.800 0.143 0.000 2.423 194 G HA2 0.027 3.988 3.960 0.002 0.000 0.684 194 G HA3 0.027 3.988 3.960 0.002 0.000 0.684 194 G C -0.478 174.401 174.900 -0.035 0.000 1.309 194 G CA -0.220 44.958 45.100 0.131 0.000 0.950 194 G HN 0.518 nan 8.290 nan 0.000 0.587 195 D N -0.757 119.638 120.400 -0.009 0.000 2.424 195 D HA 0.083 4.724 4.640 0.002 0.000 0.220 195 D C 0.969 177.224 176.300 -0.075 0.000 1.150 195 D CA 0.197 54.153 54.000 -0.072 0.000 0.831 195 D CB -0.662 40.128 40.800 -0.017 0.000 0.981 195 D HN 0.856 nan 8.370 nan 0.000 0.500 196 H N 0.238 119.333 119.070 0.042 0.000 2.757 196 H HA 0.275 4.832 4.556 0.002 0.000 0.370 196 H C -0.124 175.240 175.328 0.060 0.000 1.172 196 H CA -0.116 55.959 56.048 0.044 0.000 1.426 196 H CB 0.542 30.329 29.762 0.041 0.000 1.438 196 H HN 0.048 nan 8.280 nan 0.000 0.612 197 D N 0.781 121.276 120.400 0.159 0.000 2.506 197 D HA 0.027 4.668 4.640 0.002 0.000 0.272 197 D C 1.372 177.723 176.300 0.085 0.000 1.214 197 D CA -0.884 53.199 54.000 0.138 0.000 1.067 197 D CB 0.813 41.739 40.800 0.209 0.000 1.117 197 D HN 0.424 nan 8.370 nan 0.000 0.578 198 L N -0.163 120.981 121.223 -0.132 0.000 2.046 198 L HA -0.099 4.242 4.340 0.002 0.000 0.208 198 L C 2.006 178.857 176.870 -0.031 0.000 1.077 198 L CA 1.894 56.566 54.840 -0.279 0.000 0.747 198 L CB -0.643 40.908 42.059 -0.846 0.000 0.896 198 L HN 0.412 nan 8.230 nan 0.000 0.432 199 K N -0.991 119.426 120.400 0.028 0.000 2.103 199 K HA -0.236 4.085 4.320 0.002 0.000 0.207 199 K C 2.266 178.937 176.600 0.117 0.000 1.048 199 K CA 1.508 57.841 56.287 0.076 0.000 0.930 199 K CB -0.179 32.355 32.500 0.057 0.000 0.716 199 K HN 0.171 nan 8.250 nan 0.000 0.444 200 R N 1.096 121.668 120.500 0.120 0.000 2.066 200 R HA -0.114 4.227 4.340 0.002 0.000 0.232 200 R C 2.341 178.724 176.300 0.138 0.000 1.131 200 R CA 1.615 57.793 56.100 0.130 0.000 0.955 200 R CB -1.049 29.329 30.300 0.131 0.000 0.851 200 R HN 0.310 nan 8.270 nan 0.000 0.432 201 C N 0.415 119.802 119.300 0.144 0.000 2.425 201 C HA -0.072 4.389 4.460 0.002 0.000 0.277 201 C C 2.664 177.711 174.990 0.095 0.000 1.280 201 C CA 1.369 60.446 59.018 0.099 0.000 1.744 201 C CB -0.918 26.912 27.740 0.151 0.000 1.989 201 C HN 0.678 nan 8.230 nan 0.000 0.491 202 Q N -1.440 118.429 119.800 0.115 0.000 2.084 202 Q HA -0.234 4.108 4.340 0.002 0.000 0.202 202 Q C 2.088 178.164 176.000 0.126 0.000 0.978 202 Q CA 2.142 58.016 55.803 0.118 0.000 0.844 202 Q CB -0.492 28.334 28.738 0.147 0.000 0.898 202 Q HN 0.871 nan 8.270 nan 0.000 0.426 203 Y N 0.321 120.648 120.300 0.045 0.000 2.097 203 Y HA -0.260 4.291 4.550 0.002 0.000 0.282 203 Y C 2.009 177.925 175.900 0.027 0.000 1.152 203 Y CA 1.819 59.942 58.100 0.038 0.000 1.136 203 Y CB -0.418 38.061 38.460 0.032 0.000 0.975 203 Y HN -0.062 nan 8.280 nan 0.000 0.498 204 V N -0.358 119.606 119.914 0.084 0.000 2.343 204 V HA -0.334 3.787 4.120 0.002 0.000 0.247 204 V C 2.281 178.334 176.094 -0.069 0.000 1.051 204 V CA 2.420 64.708 62.300 -0.020 0.000 1.036 204 V CB -1.176 30.666 31.823 0.032 0.000 0.654 204 V HN 0.505 nan 8.190 nan 0.000 0.451 205 T N -0.428 114.114 114.554 -0.020 0.000 2.746 205 T HA -0.216 4.136 4.350 0.002 0.000 0.267 205 T C 1.822 176.503 174.700 -0.032 0.000 1.039 205 T CA 1.754 63.850 62.100 -0.008 0.000 1.142 205 T CB -0.240 68.647 68.868 0.032 0.000 0.866 205 T HN 0.598 nan 8.240 nan 0.000 0.444 206 E N 0.494 120.658 120.200 -0.059 0.000 2.077 206 E HA -0.121 4.230 4.350 0.002 0.000 0.193 206 E C 2.402 178.934 176.600 -0.114 0.000 0.989 206 E CA 0.767 57.125 56.400 -0.069 0.000 0.800 206 E CB 0.049 29.705 29.700 -0.074 0.000 0.746 206 E HN 0.213 nan 8.360 nan 0.000 0.452 207 K N 0.421 120.689 120.400 -0.220 0.000 2.097 207 K HA -0.061 4.260 4.320 0.002 0.000 0.205 207 K C 2.207 178.750 176.600 -0.095 0.000 1.050 207 K CA 0.612 56.779 56.287 -0.199 0.000 0.938 207 K CB -0.536 31.777 32.500 -0.312 0.000 0.718 207 K HN 0.058 nan 8.250 nan 0.000 0.442 208 V N 1.951 121.819 119.914 -0.076 0.000 2.307 208 V HA -0.187 3.934 4.120 0.002 0.000 0.245 208 V C 2.433 178.507 176.094 -0.032 0.000 1.045 208 V CA 1.386 63.660 62.300 -0.044 0.000 1.024 208 V CB -0.432 31.372 31.823 -0.033 0.000 0.651 208 V HN 0.178 nan 8.190 nan 0.000 0.449 209 L N -0.028 121.191 121.223 -0.007 0.000 2.141 209 L HA -0.131 4.210 4.340 0.002 0.000 0.209 209 L C 2.700 179.639 176.870 0.116 0.000 1.094 209 L CA 1.375 56.247 54.840 0.053 0.000 0.763 209 L CB -0.779 41.340 42.059 0.099 0.000 0.908 209 L HN 0.375 nan 8.230 nan 0.000 0.437 210 A N 0.167 123.025 122.820 0.063 0.000 1.902 210 A HA -0.140 4.181 4.320 0.002 0.000 0.217 210 A C 2.541 180.156 177.584 0.050 0.000 1.181 210 A CA 1.657 53.738 52.037 0.073 0.000 0.623 210 A CB -0.573 18.440 19.000 0.021 0.000 0.818 210 A HN 0.388 nan 8.150 nan 0.000 0.443 211 A N -0.626 122.196 122.820 0.003 0.000 1.898 211 A HA 0.040 4.361 4.320 0.002 0.000 0.216 211 A C 2.226 179.780 177.584 -0.050 0.000 1.181 211 A CA 1.661 53.689 52.037 -0.015 0.000 0.620 211 A CB -0.883 18.102 19.000 -0.025 0.000 0.819 211 A HN 0.351 nan 8.150 nan 0.000 0.442 212 V N -1.423 118.429 119.914 -0.104 0.000 2.295 212 V HA -0.282 3.839 4.120 0.002 0.000 0.246 212 V C 2.375 178.261 176.094 -0.347 0.000 1.049 212 V CA 2.054 64.204 62.300 -0.250 0.000 1.024 212 V CB -0.989 30.617 31.823 -0.363 0.000 0.648 212 V HN 0.666 nan 8.190 nan 0.000 0.447 213 Y N 0.201 120.484 120.300 -0.030 0.000 2.373 213 Y HA -0.132 4.419 4.550 0.002 0.000 0.293 213 Y C 2.392 178.288 175.900 -0.007 0.000 1.129 213 Y CA 1.567 59.654 58.100 -0.022 0.000 1.226 213 Y CB -0.336 38.111 38.460 -0.021 0.000 1.000 213 Y HN 0.168 nan 8.280 nan 0.000 0.549 214 K N 0.788 121.239 120.400 0.085 0.000 2.097 214 K HA -0.063 4.258 4.320 0.002 0.000 0.205 214 K C 2.126 178.747 176.600 0.035 0.000 1.050 214 K CA 1.344 57.666 56.287 0.059 0.000 0.938 214 K CB -0.565 31.959 32.500 0.040 0.000 0.718 214 K HN 0.150 nan 8.250 nan 0.000 0.442 215 A N 0.747 123.570 122.820 0.006 0.000 1.898 215 A HA -0.060 4.261 4.320 0.002 0.000 0.216 215 A C 2.205 179.820 177.584 0.051 0.000 1.181 215 A CA 1.438 53.496 52.037 0.035 0.000 0.620 215 A CB -0.653 18.326 19.000 -0.036 0.000 0.819 215 A HN 0.312 nan 8.150 nan 0.000 0.442 216 L N -0.583 120.619 121.223 -0.036 0.000 2.083 216 L HA -0.166 4.176 4.340 0.002 0.000 0.209 216 L C 2.934 179.835 176.870 0.051 0.000 1.083 216 L CA 1.572 56.399 54.840 -0.022 0.000 0.752 216 L CB -0.486 41.538 42.059 -0.059 0.000 0.899 216 L HN 0.545 nan 8.230 nan 0.000 0.433 217 S N -0.191 115.546 115.700 0.062 0.000 2.355 217 S HA -0.190 4.281 4.470 0.002 0.000 0.222 217 S C 1.609 176.194 174.600 -0.026 0.000 1.031 217 S CA 1.481 59.715 58.200 0.058 0.000 0.993 217 S CB -0.167 63.075 63.200 0.069 0.000 0.859 217 S HN 0.384 nan 8.310 nan 0.000 0.453 218 D N 0.563 120.932 120.400 -0.051 0.000 2.182 218 D HA -0.083 4.558 4.640 0.002 0.000 0.201 218 D C 1.346 177.358 176.300 -0.481 0.000 0.986 218 D CA 1.097 54.980 54.000 -0.195 0.000 0.847 218 D CB -0.468 40.258 40.800 -0.123 0.000 0.942 218 D HN 0.615 nan 8.370 nan 0.000 0.467 219 H N -0.703 118.181 119.070 -0.310 0.000 2.526 219 H HA 0.073 4.630 4.556 0.002 0.000 0.274 219 H C -0.150 175.036 175.328 -0.238 0.000 0.999 219 H CA 0.141 56.003 56.048 -0.309 0.000 1.157 219 H CB -0.015 29.659 29.762 -0.147 0.000 1.407 219 H HN 0.403 nan 8.280 nan 0.000 0.568 220 H N -0.559 118.569 119.070 0.097 0.000 2.826 220 H HA -0.124 4.433 4.556 0.002 0.000 0.306 220 H C -0.168 175.217 175.328 0.096 0.000 1.235 220 H CA -0.126 55.972 56.048 0.082 0.000 1.150 220 H CB -1.510 28.290 29.762 0.062 0.000 1.409 220 H HN 0.215 nan 8.280 nan 0.000 0.420 221 I N 1.036 121.702 120.570 0.160 0.000 2.441 221 I HA -0.025 4.146 4.170 0.002 0.000 0.287 221 I C 0.910 177.136 176.117 0.182 0.000 1.049 221 I CA -0.352 61.026 61.300 0.130 0.000 1.381 221 I CB -0.128 37.900 38.000 0.047 0.000 1.409 221 I HN 0.223 nan 8.210 nan 0.000 0.523 222 Y N 6.785 127.111 120.300 0.044 0.000 2.613 222 Y HA 0.214 4.765 4.550 0.002 0.000 0.354 222 Y C 0.870 176.796 175.900 0.043 0.000 1.063 222 Y CA -0.205 57.922 58.100 0.044 0.000 1.384 222 Y CB 0.401 38.880 38.460 0.032 0.000 1.199 222 Y HN 0.511 nan 8.280 nan 0.000 0.517 223 L N 3.211 124.346 121.223 -0.147 0.000 2.127 223 L HA -0.211 4.131 4.340 0.002 0.000 0.211 223 L C 1.603 178.274 176.870 -0.331 0.000 1.089 223 L CA 1.475 56.220 54.840 -0.159 0.000 0.757 223 L CB -0.192 41.842 42.059 -0.042 0.000 0.899 223 L HN 0.518 nan 8.230 nan 0.000 0.434 224 E N 0.268 120.065 120.200 -0.672 0.000 2.265 224 E HA -0.107 4.244 4.350 0.002 0.000 0.196 224 E C 1.740 178.075 176.600 -0.443 0.000 0.996 224 E CA 0.978 57.051 56.400 -0.546 0.000 0.832 224 E CB -0.210 29.149 29.700 -0.567 0.000 0.756 224 E HN 0.421 nan 8.360 nan 0.000 0.491 225 G N 0.595 109.053 108.800 -0.570 0.000 3.591 225 G HA2 0.144 4.105 3.960 0.002 0.000 0.282 225 G HA3 0.144 4.105 3.960 0.002 0.000 0.282 225 G C -0.059 174.807 174.900 -0.057 0.000 1.238 225 G CA 0.274 45.324 45.100 -0.084 0.000 0.993 225 G HN 0.216 nan 8.290 nan 0.000 0.542 226 T N -2.498 111.987 114.554 -0.114 0.000 2.841 226 T HA 0.759 5.110 4.350 0.002 0.000 0.296 226 T C -0.878 173.760 174.700 -0.104 0.000 1.166 226 T CA -0.837 61.215 62.100 -0.081 0.000 1.007 226 T CB 2.258 71.091 68.868 -0.058 0.000 1.253 226 T HN -0.048 nan 8.240 nan 0.000 0.511 227 L N 0.627 121.795 121.223 -0.092 0.000 2.350 227 L HA 0.757 5.099 4.340 0.002 0.000 0.260 227 L C -1.444 175.366 176.870 -0.100 0.000 1.015 227 L CA -1.367 53.393 54.840 -0.132 0.000 0.821 227 L CB 2.260 44.213 42.059 -0.176 0.000 1.370 227 L HN 0.651 nan 8.230 nan 0.000 0.416 228 L N 2.105 123.236 121.223 -0.154 0.000 2.341 228 L HA 0.460 4.801 4.340 0.002 0.000 0.278 228 L C -0.598 176.156 176.870 -0.194 0.000 1.005 228 L CA -0.149 54.606 54.840 -0.142 0.000 0.818 228 L CB 1.392 43.359 42.059 -0.154 0.000 1.259 228 L HN 0.520 nan 8.230 nan 0.000 0.418 229 K N 7.185 127.516 120.400 -0.115 0.000 2.540 229 K HA 0.544 4.865 4.320 0.002 0.000 0.218 229 K C -2.778 173.793 176.600 -0.047 0.000 1.017 229 K CA -1.501 54.730 56.287 -0.093 0.000 1.029 229 K CB 0.956 33.450 32.500 -0.011 0.000 1.348 229 K HN 0.415 nan 8.250 nan 0.000 0.508 230 P HA 0.204 nan 4.420 nan 0.000 0.288 230 P C -1.224 176.172 177.300 0.160 0.000 1.297 230 P CA -0.752 62.360 63.100 0.020 0.000 0.864 230 P CB 1.014 32.703 31.700 -0.020 0.000 1.237 231 N N 0.608 119.403 118.700 0.158 0.000 2.513 231 N HA 0.174 4.915 4.740 0.002 0.000 0.274 231 N C 0.214 175.873 175.510 0.247 0.000 1.189 231 N CA -0.283 52.878 53.050 0.185 0.000 0.975 231 N CB 0.446 39.001 38.487 0.112 0.000 1.157 231 N HN 0.393 nan 8.380 nan 0.000 0.465 232 M N 0.462 120.170 119.600 0.181 0.000 2.202 232 M HA 0.132 4.613 4.480 0.002 0.000 0.316 232 M C -0.073 176.258 176.300 0.051 0.000 1.138 232 M CA -0.643 54.680 55.300 0.037 0.000 1.151 232 M CB 0.915 33.421 32.600 -0.156 0.000 1.422 232 M HN 0.217 nan 8.290 nan 0.000 0.471 233 V N 1.668 121.596 119.914 0.024 0.000 2.368 233 V HA 0.330 4.451 4.120 0.002 0.000 0.266 233 V C 0.292 176.382 176.094 -0.007 0.000 1.045 233 V CA -0.194 62.125 62.300 0.033 0.000 0.899 233 V CB 0.237 32.086 31.823 0.043 0.000 1.006 233 V HN 0.998 nan 8.190 nan 0.000 0.470 234 T N 4.196 118.753 114.554 0.005 0.000 2.865 234 T HA 0.671 5.022 4.350 0.002 0.000 0.294 234 T C -3.027 171.644 174.700 -0.048 0.000 1.119 234 T CA -2.113 59.963 62.100 -0.041 0.000 1.007 234 T CB 2.657 71.526 68.868 0.001 0.000 1.225 234 T HN 0.366 nan 8.240 nan 0.000 0.515 235 P HA 0.318 nan 4.420 nan 0.000 0.274 235 P C 0.594 177.810 177.300 -0.141 0.000 1.256 235 P CA -0.050 62.974 63.100 -0.126 0.000 0.795 235 P CB 0.090 31.762 31.700 -0.046 0.000 1.038 236 G N -0.393 108.132 108.800 -0.458 0.000 2.554 236 G HA2 -0.106 3.855 3.960 0.002 0.000 0.238 236 G HA3 -0.106 3.855 3.960 0.002 0.000 0.238 236 G C 0.857 175.657 174.900 -0.167 0.000 1.259 236 G CA 0.115 44.823 45.100 -0.652 0.000 0.843 236 G HN 0.667 nan 8.290 nan 0.000 0.582 237 H N 1.020 120.010 119.070 -0.133 0.000 2.457 237 H HA 0.001 4.558 4.556 0.002 0.000 0.297 237 H C 2.241 177.537 175.328 -0.054 0.000 1.092 237 H CA 2.082 58.095 56.048 -0.058 0.000 1.309 237 H CB 0.269 30.018 29.762 -0.022 0.000 1.382 237 H HN 0.447 nan 8.280 nan 0.000 0.535 238 A N -0.875 121.886 122.820 -0.097 0.000 2.465 238 A HA 0.194 4.515 4.320 0.002 0.000 0.255 238 A C 0.532 178.056 177.584 -0.100 0.000 1.274 238 A CA 0.014 51.979 52.037 -0.119 0.000 0.920 238 A CB -0.898 18.073 19.000 -0.047 0.000 1.033 238 A HN 0.456 nan 8.150 nan 0.000 0.516 239 C N 1.932 121.167 119.300 -0.108 0.000 2.634 239 C HA 0.277 4.738 4.460 0.002 0.000 0.418 239 C C 2.346 177.312 174.990 -0.039 0.000 1.373 239 C CA 0.961 59.942 59.018 -0.062 0.000 1.756 239 C CB -0.509 27.214 27.740 -0.029 0.000 2.589 239 C HN 0.691 nan 8.230 nan 0.000 0.602 240 T N 2.025 116.559 114.554 -0.032 0.000 2.985 240 T HA -0.068 4.284 4.350 0.002 0.000 0.266 240 T C 0.772 175.438 174.700 -0.057 0.000 1.076 240 T CA 0.792 62.866 62.100 -0.044 0.000 1.135 240 T CB -0.150 68.695 68.868 -0.039 0.000 0.890 240 T HN 0.864 nan 8.240 nan 0.000 0.480 241 Q N 1.323 121.093 119.800 -0.050 0.000 2.314 241 Q HA 0.250 4.591 4.340 0.002 0.000 0.258 241 Q C -0.786 175.095 176.000 -0.197 0.000 0.954 241 Q CA -0.490 55.222 55.803 -0.151 0.000 0.890 241 Q CB 0.516 29.154 28.738 -0.167 0.000 1.210 241 Q HN 0.124 nan 8.270 nan 0.000 0.410 242 K N 2.906 123.114 120.400 -0.321 0.000 2.156 242 K HA 0.412 4.734 4.320 0.002 0.000 0.250 242 K C -1.226 175.095 176.600 -0.465 0.000 0.955 242 K CA -0.425 55.724 56.287 -0.229 0.000 0.855 242 K CB 1.160 33.581 32.500 -0.133 0.000 1.101 242 K HN 0.486 nan 8.250 nan 0.000 0.434 243 Y N -1.147 119.118 120.300 -0.058 0.000 2.634 243 Y HA 0.298 4.849 4.550 0.002 0.000 0.340 243 Y C 0.696 176.535 175.900 -0.102 0.000 1.058 243 Y CA -0.958 57.114 58.100 -0.048 0.000 1.081 243 Y CB 1.629 40.081 38.460 -0.013 0.000 1.295 243 Y HN 0.605 nan 8.280 nan 0.000 0.487 244 S N -0.715 115.039 115.700 0.091 0.000 2.672 244 S HA 0.259 4.730 4.470 0.002 0.000 0.276 244 S C 0.455 175.027 174.600 -0.047 0.000 1.207 244 S CA -0.579 57.600 58.200 -0.035 0.000 1.002 244 S CB 0.677 63.896 63.200 0.031 0.000 0.998 244 S HN 0.746 nan 8.310 nan 0.000 0.542 245 H N 0.828 119.939 119.070 0.068 0.000 2.421 245 H HA -0.031 4.526 4.556 0.002 0.000 0.298 245 H C 1.556 176.904 175.328 0.034 0.000 1.087 245 H CA 1.872 57.947 56.048 0.044 0.000 1.330 245 H CB -0.185 29.597 29.762 0.034 0.000 1.388 245 H HN 0.698 nan 8.280 nan 0.000 0.526 246 E N 0.850 121.137 120.200 0.144 0.000 2.150 246 E HA -0.101 4.250 4.350 0.002 0.000 0.193 246 E C 2.176 178.814 176.600 0.063 0.000 0.985 246 E CA 0.659 57.110 56.400 0.086 0.000 0.814 246 E CB -0.032 29.714 29.700 0.077 0.000 0.752 246 E HN 0.572 nan 8.360 nan 0.000 0.466 247 E N 0.004 120.275 120.200 0.117 0.000 2.072 247 E HA -0.088 4.263 4.350 0.002 0.000 0.190 247 E C 2.024 178.683 176.600 0.098 0.000 0.982 247 E CA 0.638 57.154 56.400 0.192 0.000 0.803 247 E CB -0.074 29.817 29.700 0.318 0.000 0.755 247 E HN 0.240 nan 8.360 nan 0.000 0.453 248 I N 1.063 121.666 120.570 0.055 0.000 2.226 248 I HA -0.282 3.890 4.170 0.002 0.000 0.245 248 I C 2.493 178.591 176.117 -0.033 0.000 1.100 248 I CA 0.935 62.234 61.300 -0.002 0.000 1.374 248 I CB -0.240 37.767 38.000 0.012 0.000 1.057 248 I HN 0.100 nan 8.210 nan 0.000 0.413 249 A N 0.238 123.042 122.820 -0.025 0.000 1.877 249 A HA -0.273 4.049 4.320 0.002 0.000 0.216 249 A C 2.267 179.789 177.584 -0.104 0.000 1.186 249 A CA 1.966 53.971 52.037 -0.053 0.000 0.620 249 A CB -0.588 18.401 19.000 -0.019 0.000 0.822 249 A HN 0.383 nan 8.150 nan 0.000 0.443 250 M N 0.233 119.713 119.600 -0.199 0.000 2.117 250 M HA -0.002 4.479 4.480 0.002 0.000 0.262 250 M C 2.142 178.171 176.300 -0.453 0.000 1.065 250 M CA 1.724 56.768 55.300 -0.427 0.000 1.114 250 M CB -0.664 31.450 32.600 -0.809 0.000 1.361 250 M HN 0.369 nan 8.290 nan 0.000 0.408 251 A N -1.187 121.447 122.820 -0.309 0.000 1.877 251 A HA -0.150 4.171 4.320 0.002 0.000 0.216 251 A C 2.206 179.790 177.584 0.001 0.000 1.186 251 A CA 2.334 54.354 52.037 -0.029 0.000 0.620 251 A CB -1.410 17.660 19.000 0.117 0.000 0.822 251 A HN 0.563 nan 8.150 nan 0.000 0.443 252 T N -0.333 114.212 114.554 -0.015 0.000 2.674 252 T HA -0.118 4.233 4.350 0.002 0.000 0.265 252 T C 1.894 176.642 174.700 0.079 0.000 1.039 252 T CA 1.682 63.801 62.100 0.032 0.000 1.150 252 T CB -0.483 68.367 68.868 -0.030 0.000 0.864 252 T HN 0.142 nan 8.240 nan 0.000 0.427 253 V N 1.593 121.543 119.914 0.060 0.000 2.407 253 V HA -0.178 3.943 4.120 0.002 0.000 0.248 253 V C 2.772 178.939 176.094 0.122 0.000 1.055 253 V CA 1.945 64.323 62.300 0.130 0.000 1.049 253 V CB -1.146 30.732 31.823 0.091 0.000 0.662 253 V HN 0.546 nan 8.190 nan 0.000 0.455 254 T N 0.431 115.009 114.554 0.039 0.000 2.708 254 T HA -0.142 4.209 4.350 0.002 0.000 0.266 254 T C 2.106 176.862 174.700 0.094 0.000 1.037 254 T CA 1.598 63.731 62.100 0.055 0.000 1.146 254 T CB -0.431 68.452 68.868 0.025 0.000 0.865 254 T HN 0.569 nan 8.240 nan 0.000 0.435 255 A N 1.284 124.156 122.820 0.086 0.000 1.908 255 A HA -0.026 4.295 4.320 0.002 0.000 0.218 255 A C 2.311 179.937 177.584 0.071 0.000 1.181 255 A CA 1.320 53.404 52.037 0.078 0.000 0.627 255 A CB -0.882 18.161 19.000 0.071 0.000 0.818 255 A HN 0.478 nan 8.150 nan 0.000 0.445 256 L N -1.432 119.835 121.223 0.073 0.000 2.056 256 L HA -0.144 4.198 4.340 0.002 0.000 0.207 256 L C 2.810 179.797 176.870 0.196 0.000 1.078 256 L CA 1.353 56.192 54.840 -0.001 0.000 0.749 256 L CB -0.458 41.485 42.059 -0.193 0.000 0.901 256 L HN 0.323 nan 8.230 nan 0.000 0.433 257 R N -0.015 120.685 120.500 0.334 0.000 2.152 257 R HA -0.115 4.226 4.340 0.002 0.000 0.232 257 R C 2.108 178.514 176.300 0.177 0.000 1.117 257 R CA 1.067 57.363 56.100 0.325 0.000 0.981 257 R CB -0.136 30.278 30.300 0.189 0.000 0.870 257 R HN 0.339 nan 8.270 nan 0.000 0.451 258 R N -0.656 119.918 120.500 0.124 0.000 2.310 258 R HA 0.021 4.362 4.340 0.002 0.000 0.202 258 R C 1.222 177.557 176.300 0.059 0.000 0.933 258 R CA 1.322 57.471 56.100 0.081 0.000 1.054 258 R CB 0.503 30.846 30.300 0.072 0.000 0.985 258 R HN 0.316 nan 8.270 nan 0.000 0.489 259 T N -5.098 109.488 114.554 0.053 0.000 3.100 259 T HA 0.149 4.500 4.350 0.002 0.000 0.255 259 T C 0.386 175.027 174.700 -0.099 0.000 0.893 259 T CA -0.293 61.819 62.100 0.020 0.000 0.882 259 T CB 0.334 69.233 68.868 0.051 0.000 1.266 259 T HN -0.165 nan 8.240 nan 0.000 0.528 260 V N 4.411 124.243 119.914 -0.136 0.000 2.368 260 V HA 0.425 4.546 4.120 0.002 0.000 0.266 260 V C -2.529 173.504 176.094 -0.103 0.000 1.045 260 V CA -2.024 60.029 62.300 -0.411 0.000 0.899 260 V CB 0.646 32.137 31.823 -0.553 0.000 1.006 260 V HN 0.236 nan 8.190 nan 0.000 0.470 261 P HA 0.126 nan 4.420 nan 0.000 0.266 261 P C -2.028 175.335 177.300 0.106 0.000 1.195 261 P CA -1.012 62.037 63.100 -0.085 0.000 0.768 261 P CB 0.159 31.763 31.700 -0.160 0.000 0.838 262 P HA -0.203 nan 4.420 nan 0.000 0.218 262 P C 1.107 178.431 177.300 0.039 0.000 1.146 262 P CA 1.612 64.699 63.100 -0.021 0.000 0.813 262 P CB -0.265 31.364 31.700 -0.119 0.000 0.778 263 A N -0.809 122.021 122.820 0.017 0.000 2.067 263 A HA -0.055 4.266 4.320 0.002 0.000 0.219 263 A C 1.055 178.629 177.584 -0.016 0.000 1.158 263 A CA 0.617 52.648 52.037 -0.010 0.000 0.661 263 A CB -1.233 17.746 19.000 -0.034 0.000 0.801 263 A HN 0.035 nan 8.150 nan 0.000 0.452 264 V N 1.298 121.227 119.914 0.025 0.000 2.540 264 V HA -0.021 4.101 4.120 0.002 0.000 0.297 264 V C 1.661 177.761 176.094 0.009 0.000 1.024 264 V CA 0.930 63.221 62.300 -0.016 0.000 1.105 264 V CB 0.538 32.308 31.823 -0.088 0.000 0.938 264 V HN 0.550 nan 8.190 nan 0.000 0.482 265 T N 3.623 118.109 114.554 -0.114 0.000 2.788 265 T HA 0.112 4.464 4.350 0.002 0.000 0.268 265 T C 0.746 175.339 174.700 -0.178 0.000 1.044 265 T CA 1.413 63.379 62.100 -0.224 0.000 1.139 265 T CB -0.010 68.610 68.868 -0.414 0.000 0.867 265 T HN 0.988 nan 8.240 nan 0.000 0.454 266 G N -0.534 108.166 108.800 -0.166 0.000 2.601 266 G HA2 0.503 4.464 3.960 0.002 0.000 0.291 266 G HA3 0.503 4.464 3.960 0.002 0.000 0.291 266 G C -2.065 172.675 174.900 -0.266 0.000 1.456 266 G CA -0.670 44.328 45.100 -0.170 0.000 0.804 266 G HN 0.065 nan 8.290 nan 0.000 0.499 267 V N 1.154 120.872 119.914 -0.327 0.000 2.409 267 V HA 0.656 4.777 4.120 0.002 0.000 0.291 267 V C 0.123 175.903 176.094 -0.524 0.000 1.020 267 V CA -0.408 61.582 62.300 -0.518 0.000 0.848 267 V CB 1.542 32.914 31.823 -0.752 0.000 0.990 267 V HN 1.094 nan 8.190 nan 0.000 0.430 268 T N 1.828 116.111 114.554 -0.452 0.000 2.963 268 T HA 0.588 4.939 4.350 0.002 0.000 0.343 268 T C -0.498 174.068 174.700 -0.223 0.000 1.146 268 T CA -0.402 61.505 62.100 -0.322 0.000 1.016 268 T CB -0.165 68.548 68.868 -0.258 0.000 1.046 268 T HN 0.129 nan 8.240 nan 0.000 0.496 269 F N 3.441 123.390 119.950 -0.002 0.000 2.572 269 F HA 0.349 4.877 4.527 0.002 0.000 0.370 269 F C 0.832 176.776 175.800 0.239 0.000 1.103 269 F CA -1.167 56.897 58.000 0.107 0.000 1.286 269 F CB 0.251 39.348 39.000 0.162 0.000 1.105 269 F HN 0.562 nan 8.300 nan 0.000 0.583 270 L N 0.613 122.078 121.223 0.402 0.000 2.399 270 L HA 0.510 4.851 4.340 0.002 0.000 0.266 270 L C 0.815 177.869 176.870 0.306 0.000 1.114 270 L CA -0.172 54.866 54.840 0.330 0.000 0.804 270 L CB 0.994 43.165 42.059 0.187 0.000 1.146 270 L HN 0.591 nan 8.230 nan 0.000 0.451 271 S N -0.265 115.517 115.700 0.137 0.000 2.524 271 S HA 0.435 4.907 4.470 0.002 0.000 0.216 271 S C 1.200 175.762 174.600 -0.063 0.000 0.987 271 S CA 0.032 58.163 58.200 -0.113 0.000 0.909 271 S CB -0.732 62.127 63.200 -0.568 0.000 0.781 271 S HN 1.616 nan 8.310 nan 0.000 0.521 272 G N 1.741 110.536 108.800 -0.008 0.000 2.596 272 G HA2 -0.240 3.721 3.960 0.002 0.000 0.304 272 G HA3 -0.240 3.721 3.960 0.002 0.000 0.304 272 G C 0.777 175.640 174.900 -0.061 0.000 1.189 272 G CA 0.122 45.210 45.100 -0.020 0.000 0.986 272 G HN 1.313 nan 8.290 nan 0.000 0.548 273 G N 0.312 109.063 108.800 -0.082 0.000 3.126 273 G HA2 0.442 4.403 3.960 0.002 0.000 0.224 273 G HA3 0.442 4.403 3.960 0.002 0.000 0.224 273 G C 0.674 175.534 174.900 -0.067 0.000 1.142 273 G CA 0.894 45.929 45.100 -0.108 0.000 0.759 273 G HN 0.788 nan 8.290 nan 0.000 0.550 274 Q N 1.432 121.195 119.800 -0.061 0.000 2.349 274 Q HA 0.262 4.604 4.340 0.002 0.000 0.287 274 Q C 0.856 176.813 176.000 -0.072 0.000 1.044 274 Q CA 0.005 55.779 55.803 -0.049 0.000 0.918 274 Q CB 0.813 29.505 28.738 -0.078 0.000 1.242 274 Q HN 0.401 nan 8.270 nan 0.000 0.405 275 S N 1.293 116.973 115.700 -0.034 0.000 2.617 275 S HA 0.009 4.480 4.470 0.002 0.000 0.259 275 S C 0.750 175.306 174.600 -0.074 0.000 1.301 275 S CA -0.459 57.720 58.200 -0.035 0.000 0.984 275 S CB 0.805 64.005 63.200 0.001 0.000 0.954 275 S HN 0.680 nan 8.310 nan 0.000 0.572 276 E N 0.368 120.533 120.200 -0.059 0.000 2.058 276 E HA -0.207 4.144 4.350 0.002 0.000 0.194 276 E C 1.909 178.466 176.600 -0.070 0.000 0.997 276 E CA 1.533 57.887 56.400 -0.077 0.000 0.801 276 E CB -0.197 29.483 29.700 -0.033 0.000 0.746 276 E HN 0.797 nan 8.360 nan 0.000 0.450 277 E N 1.215 121.402 120.200 -0.022 0.000 2.072 277 E HA -0.203 4.148 4.350 0.002 0.000 0.191 277 E C 1.867 178.466 176.600 -0.001 0.000 0.985 277 E CA 1.313 57.722 56.400 0.015 0.000 0.801 277 E CB -0.036 29.692 29.700 0.047 0.000 0.750 277 E HN 0.265 nan 8.360 nan 0.000 0.452 278 E N -0.369 119.828 120.200 -0.006 0.000 2.058 278 E HA -0.245 4.106 4.350 0.002 0.000 0.194 278 E C 1.932 178.510 176.600 -0.036 0.000 0.997 278 E CA 1.276 57.681 56.400 0.008 0.000 0.801 278 E CB -0.273 29.454 29.700 0.044 0.000 0.746 278 E HN 0.304 nan 8.360 nan 0.000 0.450 279 A N 0.374 123.133 122.820 -0.100 0.000 1.940 279 A HA -0.172 4.149 4.320 0.002 0.000 0.219 279 A C 2.359 179.932 177.584 -0.018 0.000 1.176 279 A CA 1.915 53.859 52.037 -0.155 0.000 0.631 279 A CB -0.507 18.183 19.000 -0.516 0.000 0.814 279 A HN 0.300 nan 8.150 nan 0.000 0.446 280 S N -0.348 115.317 115.700 -0.059 0.000 2.371 280 S HA -0.020 4.452 4.470 0.002 0.000 0.224 280 S C 1.784 176.365 174.600 -0.031 0.000 1.029 280 S CA 1.250 59.376 58.200 -0.123 0.000 0.978 280 S CB -0.401 62.566 63.200 -0.388 0.000 0.833 280 S HN 0.549 nan 8.310 nan 0.000 0.466 281 I N 2.093 122.662 120.570 -0.003 0.000 2.315 281 I HA -0.159 4.012 4.170 0.002 0.000 0.248 281 I C 2.076 178.121 176.117 -0.120 0.000 1.117 281 I CA 0.804 62.064 61.300 -0.067 0.000 1.404 281 I CB -0.384 37.414 38.000 -0.336 0.000 1.071 281 I HN 0.235 nan 8.210 nan 0.000 0.419 282 N N 0.833 119.483 118.700 -0.083 0.000 2.142 282 N HA -0.152 4.589 4.740 0.002 0.000 0.186 282 N C 1.848 177.332 175.510 -0.043 0.000 1.023 282 N CA 1.107 54.144 53.050 -0.021 0.000 0.852 282 N CB -0.387 38.104 38.487 0.006 0.000 0.998 282 N HN 0.196 nan 8.380 nan 0.000 0.424 283 L N 1.737 122.951 121.223 -0.015 0.000 2.083 283 L HA -0.097 4.245 4.340 0.002 0.000 0.209 283 L C 1.800 178.692 176.870 0.037 0.000 1.083 283 L CA 1.600 56.446 54.840 0.009 0.000 0.752 283 L CB -0.975 41.152 42.059 0.112 0.000 0.899 283 L HN 0.102 nan 8.230 nan 0.000 0.433 284 N N -0.357 118.372 118.700 0.048 0.000 2.106 284 N HA -0.143 4.598 4.740 0.002 0.000 0.188 284 N C 1.831 177.371 175.510 0.051 0.000 1.029 284 N CA 1.562 54.658 53.050 0.077 0.000 0.848 284 N CB -0.235 38.337 38.487 0.142 0.000 1.007 284 N HN 0.443 nan 8.380 nan 0.000 0.423 285 A N 0.419 123.256 122.820 0.029 0.000 1.933 285 A HA -0.064 4.258 4.320 0.002 0.000 0.218 285 A C 2.291 179.887 177.584 0.021 0.000 1.175 285 A CA 1.059 53.114 52.037 0.030 0.000 0.628 285 A CB -0.768 18.262 19.000 0.049 0.000 0.814 285 A HN 0.412 nan 8.150 nan 0.000 0.444 286 I N 0.030 120.602 120.570 0.004 0.000 2.226 286 I HA -0.258 3.913 4.170 0.002 0.000 0.245 286 I C 1.997 178.153 176.117 0.065 0.000 1.100 286 I CA 1.203 62.508 61.300 0.008 0.000 1.374 286 I CB -0.358 37.606 38.000 -0.061 0.000 1.057 286 I HN 0.360 nan 8.210 nan 0.000 0.413 287 N N 0.765 119.510 118.700 0.076 0.000 2.459 287 N HA -0.097 4.644 4.740 0.002 0.000 0.181 287 N C 1.349 176.894 175.510 0.057 0.000 1.046 287 N CA 0.846 53.947 53.050 0.085 0.000 0.904 287 N CB 0.103 38.644 38.487 0.091 0.000 0.964 287 N HN 0.448 nan 8.380 nan 0.000 0.444 288 K N 0.059 120.486 120.400 0.044 0.000 2.367 288 K HA 0.104 4.425 4.320 0.002 0.000 0.194 288 K C 0.470 177.082 176.600 0.019 0.000 1.027 288 K CA -0.236 56.069 56.287 0.030 0.000 1.075 288 K CB 0.402 32.919 32.500 0.028 0.000 0.845 288 K HN 0.017 nan 8.250 nan 0.000 0.529 289 C N 4.281 123.592 119.300 0.018 0.000 2.590 289 C HA 0.050 4.511 4.460 0.002 0.000 0.411 289 C C -1.081 173.906 174.990 -0.004 0.000 1.420 289 C CA -1.549 57.469 59.018 -0.001 0.000 1.643 289 C CB 0.153 27.891 27.740 -0.003 0.000 2.528 289 C HN 0.346 nan 8.230 nan 0.000 0.606 290 P HA 0.045 nan 4.420 nan 0.000 0.269 290 P C -0.294 176.990 177.300 -0.027 0.000 1.376 290 P CA 0.832 63.922 63.100 -0.018 0.000 0.775 290 P CB -0.225 31.464 31.700 -0.018 0.000 1.345 291 L N -0.111 121.095 121.223 -0.027 0.000 2.334 291 L HA 0.369 4.710 4.340 0.002 0.000 0.270 291 L C 0.665 177.510 176.870 -0.042 0.000 1.018 291 L CA -1.504 53.316 54.840 -0.033 0.000 0.811 291 L CB 1.402 43.444 42.059 -0.027 0.000 1.271 291 L HN -0.118 nan 8.230 nan 0.000 0.443 292 L N 2.365 123.547 121.223 -0.068 0.000 2.410 292 L HA 0.143 4.484 4.340 0.002 0.000 0.273 292 L C -0.620 176.130 176.870 -0.199 0.000 1.144 292 L CA 0.246 55.016 54.840 -0.117 0.000 0.863 292 L CB 0.462 42.445 42.059 -0.126 0.000 1.140 292 L HN 0.591 nan 8.230 nan 0.000 0.463 293 K N 7.229 127.490 120.400 -0.231 0.000 2.464 293 K HA 0.368 4.689 4.320 0.002 0.000 0.252 293 K C -1.623 174.633 176.600 -0.574 0.000 1.000 293 K CA -1.218 54.827 56.287 -0.404 0.000 0.951 293 K CB 1.157 33.639 32.500 -0.031 0.000 1.183 293 K HN 0.388 nan 8.250 nan 0.000 0.445 294 P HA -0.041 nan 4.420 nan 0.000 0.249 294 P C -0.899 176.004 177.300 -0.661 0.000 1.241 294 P CA 0.248 62.849 63.100 -0.831 0.000 0.781 294 P CB 0.189 31.380 31.700 -0.850 0.000 1.088 295 W N -0.718 120.542 121.300 -0.066 0.000 3.033 295 W HA 0.668 5.329 4.660 0.002 0.000 0.336 295 W C -0.625 175.843 176.519 -0.086 0.000 1.173 295 W CA -1.744 55.544 57.345 -0.095 0.000 1.185 295 W CB 0.963 30.348 29.460 -0.125 0.000 1.425 295 W HN -0.221 nan 8.180 nan 0.000 0.536 296 A N 2.354 125.270 122.820 0.161 0.000 2.511 296 A HA 0.452 4.774 4.320 0.002 0.000 0.242 296 A C -0.580 177.052 177.584 0.080 0.000 1.069 296 A CA 0.103 52.182 52.037 0.069 0.000 0.763 296 A CB 0.213 19.191 19.000 -0.036 0.000 1.001 296 A HN 0.646 nan 8.150 nan 0.000 0.498 297 L N 3.244 124.534 121.223 0.112 0.000 2.337 297 L HA 0.415 4.756 4.340 0.002 0.000 0.269 297 L C 0.491 177.455 176.870 0.156 0.000 1.018 297 L CA -0.123 54.814 54.840 0.162 0.000 0.876 297 L CB 1.252 43.505 42.059 0.324 0.000 1.236 297 L HN 0.919 nan 8.230 nan 0.000 0.436 298 T N 1.599 116.176 114.554 0.039 0.000 2.633 298 T HA 0.674 5.025 4.350 0.002 0.000 0.262 298 T C -1.077 173.640 174.700 0.028 0.000 0.920 298 T CA -0.360 61.750 62.100 0.017 0.000 1.062 298 T CB 1.111 69.848 68.868 -0.218 0.000 1.390 298 T HN 0.199 nan 8.240 nan 0.000 0.549 299 F N 0.032 119.838 119.950 -0.240 0.000 2.556 299 F HA 0.841 5.369 4.527 0.002 0.000 0.327 299 F C -0.045 175.528 175.800 -0.379 0.000 1.059 299 F CA -1.162 56.521 58.000 -0.528 0.000 0.953 299 F CB 1.707 39.961 39.000 -1.244 0.000 1.227 299 F HN 0.356 nan 8.300 nan 0.000 0.478 300 S N 2.098 117.716 115.700 -0.137 0.000 2.312 300 S HA 0.449 4.920 4.470 0.002 0.000 0.173 300 S C -1.878 172.921 174.600 0.332 0.000 1.488 300 S CA -0.381 57.842 58.200 0.038 0.000 1.239 300 S CB -0.549 62.669 63.200 0.031 0.000 1.215 300 S HN 0.515 nan 8.310 nan 0.000 0.438 301 Y N 0.987 121.460 120.300 0.290 0.000 2.420 301 Y HA 0.707 5.258 4.550 0.002 0.000 0.334 301 Y C 1.146 177.131 175.900 0.141 0.000 1.094 301 Y CA -0.823 57.394 58.100 0.196 0.000 1.126 301 Y CB 1.446 40.006 38.460 0.167 0.000 1.217 301 Y HN 0.493 nan 8.280 nan 0.000 0.462 302 G N 1.759 110.707 108.800 0.248 0.000 2.495 302 G HA2 0.055 4.016 3.960 0.002 0.000 0.219 302 G HA3 0.055 4.016 3.960 0.002 0.000 0.219 302 G C 1.184 176.150 174.900 0.109 0.000 1.875 302 G CA -0.313 44.873 45.100 0.143 0.000 0.757 302 G HN 0.528 nan 8.290 nan 0.000 0.682 303 R N 0.845 121.382 120.500 0.061 0.000 2.127 303 R HA 0.003 4.344 4.340 0.002 0.000 0.238 303 R C 2.650 178.960 176.300 0.017 0.000 1.134 303 R CA 1.128 57.250 56.100 0.037 0.000 0.975 303 R CB -0.346 29.957 30.300 0.004 0.000 0.865 303 R HN 0.326 nan 8.270 nan 0.000 0.447 304 A N 0.545 123.344 122.820 -0.035 0.000 2.172 304 A HA -0.037 4.284 4.320 0.002 0.000 0.216 304 A C 1.856 179.451 177.584 0.019 0.000 1.154 304 A CA 0.967 52.932 52.037 -0.121 0.000 0.701 304 A CB -0.093 18.596 19.000 -0.520 0.000 0.789 304 A HN 0.224 nan 8.150 nan 0.000 0.465 305 L N -2.467 118.832 121.223 0.126 0.000 2.672 305 L HA 0.090 4.431 4.340 0.002 0.000 0.236 305 L C 2.113 179.109 176.870 0.210 0.000 1.092 305 L CA 0.337 55.292 54.840 0.192 0.000 0.887 305 L CB 0.165 42.403 42.059 0.299 0.000 1.168 305 L HN 0.369 nan 8.230 nan 0.000 0.502 306 Q N -0.564 119.322 119.800 0.142 0.000 2.350 306 Q HA 0.206 4.548 4.340 0.002 0.000 0.225 306 Q C 2.218 178.304 176.000 0.144 0.000 0.878 306 Q CA 0.557 56.445 55.803 0.142 0.000 0.935 306 Q CB 0.472 29.299 28.738 0.148 0.000 1.099 306 Q HN 0.386 nan 8.270 nan 0.000 0.527 307 A N 1.299 124.178 122.820 0.097 0.000 1.881 307 A HA -0.297 4.025 4.320 0.002 0.000 0.219 307 A C 2.223 179.859 177.584 0.087 0.000 1.215 307 A CA 2.400 54.481 52.037 0.073 0.000 0.648 307 A CB -0.847 18.177 19.000 0.039 0.000 0.832 307 A HN 0.280 nan 8.150 nan 0.000 0.455 308 S N -0.625 115.129 115.700 0.089 0.000 2.406 308 S HA 0.103 4.574 4.470 0.002 0.000 0.228 308 S C 2.252 176.930 174.600 0.130 0.000 1.020 308 S CA 1.005 59.261 58.200 0.092 0.000 0.965 308 S CB -0.421 62.825 63.200 0.076 0.000 0.798 308 S HN 0.834 nan 8.310 nan 0.000 0.488 309 A N 1.415 124.333 122.820 0.162 0.000 1.898 309 A HA -0.023 4.298 4.320 0.002 0.000 0.216 309 A C 2.092 179.843 177.584 0.278 0.000 1.181 309 A CA 1.204 53.363 52.037 0.204 0.000 0.620 309 A CB -0.677 18.438 19.000 0.192 0.000 0.819 309 A HN 0.418 nan 8.150 nan 0.000 0.442 310 L N -0.133 121.252 121.223 0.269 0.000 2.046 310 L HA -0.145 4.196 4.340 0.002 0.000 0.208 310 L C 2.233 179.228 176.870 0.208 0.000 1.077 310 L CA 2.228 57.221 54.840 0.255 0.000 0.747 310 L CB -0.406 41.712 42.059 0.097 0.000 0.896 310 L HN 0.337 nan 8.230 nan 0.000 0.432 311 K N -0.759 119.721 120.400 0.134 0.000 2.057 311 K HA -0.034 4.287 4.320 0.002 0.000 0.206 311 K C 2.071 178.733 176.600 0.104 0.000 1.050 311 K CA 1.152 57.488 56.287 0.082 0.000 0.935 311 K CB -0.349 32.184 32.500 0.056 0.000 0.715 311 K HN 0.447 nan 8.250 nan 0.000 0.439 312 A N 0.881 123.791 122.820 0.150 0.000 1.969 312 A HA -0.178 4.143 4.320 0.002 0.000 0.218 312 A C 1.866 179.587 177.584 0.229 0.000 1.169 312 A CA 1.109 53.240 52.037 0.157 0.000 0.635 312 A CB -0.687 18.406 19.000 0.155 0.000 0.810 312 A HN 0.568 nan 8.150 nan 0.000 0.445 313 W N 0.228 121.577 121.300 0.082 0.000 2.380 313 W HA 0.117 4.779 4.660 0.002 0.000 0.317 313 W C 1.646 178.207 176.519 0.070 0.000 1.196 313 W CA 2.013 59.422 57.345 0.108 0.000 1.307 313 W CB -0.752 28.801 29.460 0.155 0.000 1.157 313 W HN 0.737 nan 8.180 nan 0.000 0.483 314 G N -0.344 108.380 108.800 -0.127 0.000 2.166 314 G HA2 -0.123 3.838 3.960 0.002 0.000 0.260 314 G HA3 -0.123 3.838 3.960 0.002 0.000 0.260 314 G C 1.334 175.802 174.900 -0.720 0.000 0.986 314 G CA 1.254 46.152 45.100 -0.338 0.000 0.683 314 G HN 1.613 nan 8.290 nan 0.000 0.527 315 G N -1.461 106.330 108.800 -1.681 0.000 2.159 315 G HA2 -0.268 3.693 3.960 0.002 0.000 0.256 315 G HA3 -0.268 3.693 3.960 0.002 0.000 0.256 315 G C 0.223 174.606 174.900 -0.862 0.000 0.977 315 G CA 1.130 45.184 45.100 -1.744 0.000 0.652 315 G HN 1.079 nan 8.290 nan 0.000 0.531 316 K N 0.309 120.353 120.400 -0.594 0.000 2.213 316 K HA 0.428 4.749 4.320 0.002 0.000 0.270 316 K C 1.135 177.843 176.600 0.179 0.000 1.002 316 K CA -0.676 55.528 56.287 -0.137 0.000 0.868 316 K CB 1.407 33.857 32.500 -0.083 0.000 1.093 316 K HN 0.109 nan 8.250 nan 0.000 0.454 317 K N 1.773 122.253 120.400 0.134 0.000 2.209 317 K HA -0.165 4.156 4.320 0.002 0.000 0.204 317 K C 1.277 178.037 176.600 0.267 0.000 1.048 317 K CA 1.187 57.611 56.287 0.228 0.000 0.940 317 K CB 0.203 32.692 32.500 -0.018 0.000 0.729 317 K HN 0.578 nan 8.250 nan 0.000 0.451 318 E N 0.624 120.923 120.200 0.165 0.000 2.418 318 E HA -0.119 4.232 4.350 0.002 0.000 0.197 318 E C 0.498 177.198 176.600 0.166 0.000 1.026 318 E CA 0.722 57.205 56.400 0.139 0.000 0.862 318 E CB -0.184 29.564 29.700 0.080 0.000 0.799 318 E HN 0.250 nan 8.360 nan 0.000 0.518 319 N N 0.925 119.765 118.700 0.234 0.000 2.279 319 N HA 0.056 4.797 4.740 0.002 0.000 0.226 319 N C 1.314 177.002 175.510 0.297 0.000 1.126 319 N CA -0.106 53.089 53.050 0.242 0.000 0.846 319 N CB 0.375 39.006 38.487 0.239 0.000 1.050 319 N HN 0.110 nan 8.380 nan 0.000 0.502 320 L N 1.305 122.701 121.223 0.289 0.000 1.970 320 L HA -0.160 4.181 4.340 0.002 0.000 0.212 320 L C 1.914 178.853 176.870 0.116 0.000 1.071 320 L CA 1.951 56.913 54.840 0.205 0.000 0.751 320 L CB -0.257 41.916 42.059 0.189 0.000 0.889 320 L HN -0.100 nan 8.230 nan 0.000 0.432 321 K N 0.073 120.536 120.400 0.106 0.000 2.032 321 K HA -0.113 4.208 4.320 0.002 0.000 0.209 321 K C 2.144 178.794 176.600 0.084 0.000 1.048 321 K CA 1.584 57.917 56.287 0.077 0.000 0.927 321 K CB -1.063 31.478 32.500 0.069 0.000 0.712 321 K HN 0.524 nan 8.250 nan 0.000 0.441 322 A N 1.517 124.399 122.820 0.103 0.000 1.908 322 A HA -0.134 4.187 4.320 0.002 0.000 0.218 322 A C 2.458 180.113 177.584 0.119 0.000 1.181 322 A CA 2.358 54.457 52.037 0.103 0.000 0.627 322 A CB -0.685 18.380 19.000 0.109 0.000 0.818 322 A HN 0.333 nan 8.150 nan 0.000 0.445 323 A N -0.763 122.149 122.820 0.153 0.000 1.877 323 A HA -0.206 4.115 4.320 0.002 0.000 0.216 323 A C 2.115 179.774 177.584 0.125 0.000 1.186 323 A CA 1.624 53.762 52.037 0.168 0.000 0.620 323 A CB -0.625 18.510 19.000 0.225 0.000 0.822 323 A HN 0.653 nan 8.150 nan 0.000 0.443 324 Q N -1.087 118.765 119.800 0.086 0.000 2.170 324 Q HA -0.215 4.127 4.340 0.002 0.000 0.203 324 Q C 2.003 178.071 176.000 0.113 0.000 0.976 324 Q CA 1.456 57.317 55.803 0.098 0.000 0.858 324 Q CB -0.134 28.634 28.738 0.050 0.000 0.907 324 Q HN 0.693 nan 8.270 nan 0.000 0.433 325 E N 0.932 121.181 120.200 0.081 0.000 2.110 325 E HA -0.186 4.165 4.350 0.002 0.000 0.193 325 E C 1.715 178.347 176.600 0.054 0.000 0.988 325 E CA 1.069 57.502 56.400 0.054 0.000 0.804 325 E CB 0.137 29.868 29.700 0.051 0.000 0.745 325 E HN 0.225 nan 8.360 nan 0.000 0.458 326 E N -0.618 119.635 120.200 0.088 0.000 2.106 326 E HA -0.181 4.170 4.350 0.002 0.000 0.192 326 E C 1.940 178.603 176.600 0.104 0.000 0.984 326 E CA 0.870 57.323 56.400 0.088 0.000 0.806 326 E CB -0.560 29.205 29.700 0.109 0.000 0.750 326 E HN 0.418 nan 8.360 nan 0.000 0.458 327 Y N 1.778 122.081 120.300 0.004 0.000 2.145 327 Y HA -0.190 4.361 4.550 0.002 0.000 0.286 327 Y C 2.223 178.108 175.900 -0.025 0.000 1.145 327 Y CA 0.969 59.060 58.100 -0.015 0.000 1.148 327 Y CB -0.553 37.882 38.460 -0.042 0.000 0.981 327 Y HN -0.205 nan 8.280 nan 0.000 0.507 328 V N 1.234 120.995 119.914 -0.256 0.000 2.332 328 V HA -0.356 3.765 4.120 0.002 0.000 0.248 328 V C 2.364 178.322 176.094 -0.227 0.000 1.055 328 V CA 2.430 64.532 62.300 -0.331 0.000 1.038 328 V CB -0.692 31.045 31.823 -0.143 0.000 0.651 328 V HN 0.358 nan 8.190 nan 0.000 0.450 329 K N -0.390 119.941 120.400 -0.115 0.000 2.063 329 K HA -0.192 4.129 4.320 0.002 0.000 0.208 329 K C 2.389 178.921 176.600 -0.114 0.000 1.048 329 K CA 1.339 57.581 56.287 -0.075 0.000 0.928 329 K CB -0.243 32.246 32.500 -0.019 0.000 0.713 329 K HN 0.271 nan 8.250 nan 0.000 0.442 330 R N 0.266 120.689 120.500 -0.128 0.000 2.115 330 R HA 0.038 4.379 4.340 0.002 0.000 0.226 330 R C 2.176 178.314 176.300 -0.271 0.000 1.100 330 R CA 1.176 57.180 56.100 -0.159 0.000 0.980 330 R CB -0.916 29.346 30.300 -0.062 0.000 0.875 330 R HN 0.234 nan 8.270 nan 0.000 0.445 331 A N 1.143 123.762 122.820 -0.335 0.000 1.902 331 A HA -0.076 4.245 4.320 0.002 0.000 0.217 331 A C 2.326 179.754 177.584 -0.261 0.000 1.181 331 A CA 1.053 52.881 52.037 -0.349 0.000 0.623 331 A CB -0.530 18.176 19.000 -0.491 0.000 0.818 331 A HN 0.180 nan 8.150 nan 0.000 0.443 332 L N -0.835 120.261 121.223 -0.212 0.000 2.027 332 L HA -0.181 4.161 4.340 0.002 0.000 0.206 332 L C 3.134 179.909 176.870 -0.158 0.000 1.074 332 L CA 1.060 55.820 54.840 -0.134 0.000 0.745 332 L CB -0.628 41.381 42.059 -0.083 0.000 0.898 332 L HN 0.435 nan 8.230 nan 0.000 0.433 333 A N 0.305 122.984 122.820 -0.234 0.000 1.908 333 A HA -0.219 4.102 4.320 0.002 0.000 0.218 333 A C 2.044 179.260 177.584 -0.612 0.000 1.181 333 A CA 1.989 53.746 52.037 -0.467 0.000 0.627 333 A CB -0.581 18.075 19.000 -0.574 0.000 0.818 333 A HN 0.467 nan 8.150 nan 0.000 0.445 334 N N -0.409 117.963 118.700 -0.548 0.000 2.409 334 N HA -0.079 4.663 4.740 0.002 0.000 0.179 334 N C 1.912 177.234 175.510 -0.313 0.000 1.032 334 N CA 1.207 53.878 53.050 -0.631 0.000 0.898 334 N CB -0.177 37.549 38.487 -1.269 0.000 0.971 334 N HN 0.497 nan 8.380 nan 0.000 0.441 335 S N 0.862 116.468 115.700 -0.157 0.000 2.383 335 S HA 0.076 4.548 4.470 0.002 0.000 0.227 335 S C 1.970 176.594 174.600 0.040 0.000 1.026 335 S CA 0.483 58.722 58.200 0.066 0.000 0.981 335 S CB -0.025 63.196 63.200 0.036 0.000 0.818 335 S HN 0.195 nan 8.310 nan 0.000 0.472 336 L N 0.881 122.099 121.223 -0.008 0.000 2.109 336 L HA 0.056 4.397 4.340 0.002 0.000 0.207 336 L C 2.928 179.840 176.870 0.070 0.000 1.086 336 L CA 0.996 55.868 54.840 0.054 0.000 0.760 336 L CB -0.633 41.502 42.059 0.126 0.000 0.910 336 L HN 0.394 nan 8.230 nan 0.000 0.437 337 A N 0.114 122.931 122.820 -0.005 0.000 1.902 337 A HA -0.254 4.068 4.320 0.002 0.000 0.217 337 A C 2.313 179.942 177.584 0.077 0.000 1.181 337 A CA 1.654 53.706 52.037 0.025 0.000 0.623 337 A CB -1.135 17.798 19.000 -0.112 0.000 0.818 337 A HN 0.701 nan 8.150 nan 0.000 0.443 338 C N -1.569 117.795 119.300 0.106 0.000 2.511 338 C HA 0.242 4.703 4.460 0.002 0.000 0.277 338 C C 1.604 176.652 174.990 0.097 0.000 1.451 338 C CA 0.459 59.559 59.018 0.138 0.000 1.735 338 C CB -1.652 26.200 27.740 0.188 0.000 1.704 338 C HN 0.620 nan 8.230 nan 0.000 0.571 339 Q N 0.140 119.989 119.800 0.081 0.000 2.164 339 Q HA 0.276 4.617 4.340 0.002 0.000 0.226 339 Q C 1.425 177.463 176.000 0.062 0.000 0.813 339 Q CA 0.453 56.294 55.803 0.063 0.000 0.978 339 Q CB 0.854 29.623 28.738 0.053 0.000 1.149 339 Q HN 0.722 nan 8.270 nan 0.000 0.489 340 G N 2.319 111.164 108.800 0.075 0.000 2.176 340 G HA2 -0.303 3.658 3.960 0.002 0.000 0.252 340 G HA3 -0.303 3.658 3.960 0.002 0.000 0.252 340 G C 0.361 175.302 174.900 0.068 0.000 1.024 340 G CA 0.565 45.707 45.100 0.070 0.000 0.755 340 G HN 0.273 nan 8.290 nan 0.000 0.507 341 K N -0.964 119.487 120.400 0.086 0.000 2.478 341 K HA 0.244 4.565 4.320 0.002 0.000 0.205 341 K C 0.093 176.763 176.600 0.118 0.000 1.033 341 K CA -0.606 55.727 56.287 0.076 0.000 1.091 341 K CB 0.839 33.375 32.500 0.061 0.000 0.844 341 K HN 0.366 nan 8.250 nan 0.000 0.507 342 Y N 2.368 122.661 120.300 -0.012 0.000 2.313 342 Y HA 0.168 4.719 4.550 0.002 0.000 0.332 342 Y C -0.231 175.653 175.900 -0.027 0.000 1.071 342 Y CA -0.504 57.583 58.100 -0.023 0.000 1.169 342 Y CB 1.043 39.484 38.460 -0.032 0.000 1.192 342 Y HN 0.003 nan 8.280 nan 0.000 0.487 343 T N 5.096 119.269 114.554 -0.635 0.000 3.008 343 T HA 0.318 4.669 4.350 0.002 0.000 0.328 343 T C -2.194 172.068 174.700 -0.729 0.000 1.020 343 T CA -1.756 60.013 62.100 -0.551 0.000 1.043 343 T CB 1.442 70.164 68.868 -0.243 0.000 1.010 343 T HN 0.399 nan 8.240 nan 0.000 0.466 344 P HA -0.118 nan 4.420 nan 0.000 0.217 344 P C 0.976 178.135 177.300 -0.235 0.000 1.151 344 P CA 0.927 63.738 63.100 -0.481 0.000 0.849 344 P CB 0.177 31.723 31.700 -0.256 0.000 0.787 360 N N 2.551 121.222 118.700 -0.049 0.000 2.550 360 N HA -0.022 4.719 4.740 0.002 0.000 0.186 360 N C 0.968 176.526 175.510 0.080 0.000 1.110 360 N CA 0.669 53.739 53.050 0.033 0.000 0.912 360 N CB -0.296 38.109 38.487 -0.137 0.000 0.968 360 N HN 0.623 nan 8.380 nan 0.000 0.448 361 H N -0.333 118.844 119.070 0.179 0.000 2.555 361 H HA 0.276 4.833 4.556 0.002 0.000 0.269 361 H C 1.262 176.652 175.328 0.103 0.000 0.988 361 H CA 0.776 56.899 56.048 0.125 0.000 1.178 361 H CB 0.087 29.896 29.762 0.078 0.000 1.373 361 H HN 0.497 nan 8.280 nan 0.000 0.588 362 A N -0.059 122.865 122.820 0.174 0.000 2.251 362 A HA 0.133 4.454 4.320 0.002 0.000 0.209 362 A C 0.052 177.490 177.584 -0.242 0.000 1.187 362 A CA 0.010 52.018 52.037 -0.048 0.000 0.823 362 A CB -0.156 18.752 19.000 -0.152 0.000 0.846 362 A HN 0.151 nan 8.150 nan 0.000 0.486 363 Y N 0.000 120.346 120.300 0.076 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 363 Y CB 0.000 38.492 38.460 0.052 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758