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 2pzb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTLQEQIMKA LHVQPVIDPK AEIRKRVDFL KDYVKKTGAK GFVLGISGGQ DATA SEQUENCE DSTLAGRLAQ LAVEEIRNEG GNATFIAVRL PYKXXXXEDD AQLALQFIQA DATA SEQUENCE DQSVAFDIAS TVDAFSNQYE NLLDESLTDF NKGNVKARIR MVTQYAIGGQ DATA SEQUENCE KGLLVIGTDH AAEAVTGFFT KFGDGGADLL PLTGLTKRQG RALLQELGAD DATA SEQUENCE ERLYLXXXXX XXXXXXXXXX XXXXXXITYD QLDDYLEGKT VPADVAEKIE DATA SEQUENCE KRYTVSXXXX XXXXXMFDDW WKLAAALEHH HHH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 T N 0.922 115.454 114.554 -0.037 0.000 2.813 2 T HA 0.261 4.611 4.350 -0.000 0.000 0.297 2 T C 0.863 175.544 174.700 -0.032 0.000 1.036 2 T CA -0.656 61.425 62.100 -0.032 0.000 1.044 2 T CB 0.980 69.819 68.868 -0.049 0.000 0.993 2 T HN 0.722 nan 8.240 nan 0.000 0.535 3 L N 0.690 121.911 121.223 -0.004 0.000 2.079 3 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 3 L C 2.920 179.773 176.870 -0.028 0.000 1.081 3 L CA 2.006 56.853 54.840 0.012 0.000 0.752 3 L CB -1.147 40.950 42.059 0.063 0.000 0.896 3 L HN 0.970 nan 8.230 nan 0.000 0.433 4 Q N -0.548 119.217 119.800 -0.058 0.000 2.084 4 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 4 Q C 1.965 177.816 176.000 -0.248 0.000 0.978 4 Q CA 2.151 57.803 55.803 -0.251 0.000 0.844 4 Q CB -0.153 28.254 28.738 -0.552 0.000 0.898 4 Q HN 0.677 nan 8.270 nan 0.000 0.426 5 E N 0.040 120.135 120.200 -0.175 0.000 2.150 5 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 5 E C 2.156 178.686 176.600 -0.117 0.000 0.985 5 E CA 1.144 57.459 56.400 -0.141 0.000 0.814 5 E CB 0.031 29.670 29.700 -0.102 0.000 0.752 5 E HN 0.494 nan 8.360 nan 0.000 0.466 6 Q N 0.341 120.083 119.800 -0.096 0.000 2.079 6 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 6 Q C 2.271 178.197 176.000 -0.123 0.000 0.974 6 Q CA 0.970 56.728 55.803 -0.075 0.000 0.840 6 Q CB -0.014 28.708 28.738 -0.025 0.000 0.898 6 Q HN 0.344 nan 8.270 nan 0.000 0.430 7 I N 0.247 120.691 120.570 -0.210 0.000 2.252 7 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 7 I C 2.315 178.310 176.117 -0.203 0.000 1.102 7 I CA 1.063 62.150 61.300 -0.355 0.000 1.385 7 I CB -0.180 37.530 38.000 -0.484 0.000 1.064 7 I HN 0.283 nan 8.210 nan 0.000 0.414 8 M N 0.322 119.826 119.600 -0.160 0.000 2.117 8 M HA -0.243 4.237 4.480 -0.000 0.000 0.262 8 M C 2.417 178.639 176.300 -0.129 0.000 1.065 8 M CA 1.810 57.036 55.300 -0.124 0.000 1.114 8 M CB -0.392 32.127 32.600 -0.134 0.000 1.361 8 M HN 0.101 nan 8.290 nan 0.000 0.408 9 K N 0.602 120.916 120.400 -0.142 0.000 2.025 9 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 9 K C 1.952 178.386 176.600 -0.277 0.000 1.049 9 K CA 1.485 57.666 56.287 -0.177 0.000 0.933 9 K CB -0.117 32.308 32.500 -0.126 0.000 0.714 9 K HN 0.267 nan 8.250 nan 0.000 0.438 10 A N 1.033 123.746 122.820 -0.178 0.000 1.972 10 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 10 A C 1.878 179.377 177.584 -0.141 0.000 1.169 10 A CA 1.167 53.123 52.037 -0.135 0.000 0.635 10 A CB -0.366 18.648 19.000 0.022 0.000 0.810 10 A HN 0.353 nan 8.150 nan 0.000 0.446 11 L N -2.391 118.773 121.223 -0.098 0.000 2.607 11 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 11 L C 0.264 177.213 176.870 0.133 0.000 1.123 11 L CA 0.099 54.965 54.840 0.044 0.000 0.890 11 L CB -0.485 41.590 42.059 0.027 0.000 1.103 11 L HN 0.621 nan 8.230 nan 0.000 0.468 12 H N -2.152 116.907 119.070 -0.017 0.000 2.899 12 H HA -0.120 4.436 4.556 -0.000 0.000 0.282 12 H C -0.127 175.180 175.328 -0.035 0.000 1.198 12 H CA 0.185 56.217 56.048 -0.028 0.000 1.140 12 H CB -2.118 27.623 29.762 -0.035 0.000 1.317 12 H HN 0.059 nan 8.280 nan 0.000 0.375 13 V N 1.258 121.190 119.914 0.030 0.000 2.461 13 V HA 0.146 4.266 4.120 -0.000 0.000 0.275 13 V C 0.792 176.876 176.094 -0.017 0.000 1.047 13 V CA -0.253 62.053 62.300 0.009 0.000 0.955 13 V CB 1.569 33.391 31.823 -0.001 0.000 0.988 13 V HN 0.295 nan 8.190 nan 0.000 0.471 14 Q N 6.741 126.532 119.800 -0.015 0.000 2.230 14 Q HA 0.308 4.648 4.340 -0.000 0.000 0.253 14 Q C -1.522 174.457 176.000 -0.035 0.000 0.919 14 Q CA -1.857 53.930 55.803 -0.026 0.000 0.908 14 Q CB 1.886 30.612 28.738 -0.019 0.000 1.245 14 Q HN 0.457 nan 8.270 nan 0.000 0.437 15 P HA -0.093 nan 4.420 nan 0.000 0.218 15 P C 0.098 177.374 177.300 -0.039 0.000 1.149 15 P CA 0.942 64.013 63.100 -0.048 0.000 0.817 15 P CB 0.449 32.115 31.700 -0.055 0.000 0.785 16 V N 1.354 121.248 119.914 -0.034 0.000 2.760 16 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 16 V C 0.182 176.259 176.094 -0.029 0.000 1.077 16 V CA -0.933 61.348 62.300 -0.031 0.000 0.910 16 V CB 2.377 34.182 31.823 -0.029 0.000 1.008 16 V HN -0.015 nan 8.190 nan 0.000 0.424 17 I N -0.088 120.464 120.570 -0.030 0.000 2.934 17 I HA 0.807 4.977 4.170 -0.000 0.000 0.306 17 I C -1.355 174.744 176.117 -0.030 0.000 1.110 17 I CA -0.766 60.516 61.300 -0.029 0.000 1.019 17 I CB 2.536 40.516 38.000 -0.033 0.000 1.227 17 I HN 0.585 nan 8.210 nan 0.000 0.434 18 D N 4.314 124.698 120.400 -0.027 0.000 2.441 18 D HA 0.471 5.111 4.640 -0.000 0.000 0.231 18 D C -1.990 174.293 176.300 -0.028 0.000 1.073 18 D CA -2.247 51.737 54.000 -0.025 0.000 0.850 18 D CB 2.018 42.807 40.800 -0.019 0.000 1.062 18 D HN 0.233 nan 8.370 nan 0.000 0.524 19 P HA -0.248 nan 4.420 nan 0.000 0.217 19 P C 0.965 178.249 177.300 -0.027 0.000 1.158 19 P CA 1.655 64.732 63.100 -0.038 0.000 0.887 19 P CB 0.252 31.923 31.700 -0.048 0.000 0.792 20 K N -1.015 119.372 120.400 -0.020 0.000 2.057 20 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 20 K C 2.152 178.746 176.600 -0.011 0.000 1.049 20 K CA 1.537 57.817 56.287 -0.012 0.000 0.931 20 K CB -0.627 31.867 32.500 -0.009 0.000 0.714 20 K HN 0.063 nan 8.250 nan 0.000 0.440 21 A N 1.488 124.301 122.820 -0.012 0.000 1.930 21 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 21 A C 1.935 179.511 177.584 -0.012 0.000 1.175 21 A CA 1.297 53.328 52.037 -0.010 0.000 0.627 21 A CB -0.207 18.787 19.000 -0.010 0.000 0.815 21 A HN 0.153 nan 8.150 nan 0.000 0.443 22 E N 0.128 120.316 120.200 -0.020 0.000 2.047 22 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 22 E C 1.995 178.581 176.600 -0.023 0.000 0.987 22 E CA 1.019 57.403 56.400 -0.027 0.000 0.799 22 E CB -0.419 29.259 29.700 -0.036 0.000 0.752 22 E HN 0.719 nan 8.360 nan 0.000 0.449 23 I N 0.947 121.506 120.570 -0.020 0.000 2.163 23 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 23 I C 2.643 178.755 176.117 -0.008 0.000 1.085 23 I CA 1.263 62.553 61.300 -0.016 0.000 1.347 23 I CB -0.263 37.730 38.000 -0.010 0.000 1.044 23 I HN 0.032 nan 8.210 nan 0.000 0.408 24 R N 1.943 122.442 120.500 -0.002 0.000 2.081 24 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 24 R C 2.132 178.443 176.300 0.018 0.000 1.131 24 R CA 1.859 57.963 56.100 0.007 0.000 0.960 24 R CB -0.620 29.684 30.300 0.007 0.000 0.856 24 R HN 0.297 nan 8.270 nan 0.000 0.436 25 K N 0.084 120.491 120.400 0.012 0.000 2.026 25 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 25 K C 2.023 178.650 176.600 0.045 0.000 1.048 25 K CA 1.706 58.006 56.287 0.022 0.000 0.929 25 K CB -0.071 32.427 32.500 -0.003 0.000 0.713 25 K HN 0.181 nan 8.250 nan 0.000 0.439 26 R N 0.041 120.553 120.500 0.020 0.000 2.153 26 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 26 R C 2.226 178.574 176.300 0.080 0.000 1.072 26 R CA 0.682 56.809 56.100 0.044 0.000 0.990 26 R CB 0.035 30.322 30.300 -0.022 0.000 0.889 26 R HN 0.035 nan 8.270 nan 0.000 0.452 27 V N 1.323 121.256 119.914 0.032 0.000 2.453 27 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 27 V C 1.382 177.507 176.094 0.051 0.000 1.048 27 V CA 1.752 64.059 62.300 0.011 0.000 1.049 27 V CB -0.292 31.529 31.823 -0.005 0.000 0.672 27 V HN 0.247 nan 8.190 nan 0.000 0.457 28 D N -0.408 120.037 120.400 0.076 0.000 2.144 28 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 28 D C 1.871 178.250 176.300 0.132 0.000 0.978 28 D CA 1.110 55.163 54.000 0.088 0.000 0.833 28 D CB -0.232 40.617 40.800 0.081 0.000 0.961 28 D HN 0.466 nan 8.370 nan 0.000 0.470 29 F N 1.554 121.511 119.950 0.012 0.000 2.102 29 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 29 F C 2.079 177.919 175.800 0.067 0.000 1.105 29 F CA 1.146 59.162 58.000 0.028 0.000 1.239 29 F CB -0.415 38.572 39.000 -0.021 0.000 0.991 29 F HN -0.130 nan 8.300 nan 0.000 0.474 30 L N 0.192 121.372 121.223 -0.072 0.000 2.017 30 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 30 L C 2.508 179.463 176.870 0.142 0.000 1.073 30 L CA 1.746 56.502 54.840 -0.139 0.000 0.745 30 L CB -0.704 41.193 42.059 -0.271 0.000 0.894 30 L HN 0.083 nan 8.230 nan 0.000 0.432 31 K N -0.240 120.229 120.400 0.115 0.000 2.057 31 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 31 K C 1.752 178.391 176.600 0.065 0.000 1.049 31 K CA 1.515 57.873 56.287 0.119 0.000 0.931 31 K CB -0.198 32.346 32.500 0.074 0.000 0.714 31 K HN 0.277 nan 8.250 nan 0.000 0.440 32 D N 0.007 120.427 120.400 0.034 0.000 2.144 32 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 32 D C 1.798 178.090 176.300 -0.013 0.000 0.984 32 D CA 1.118 55.125 54.000 0.011 0.000 0.834 32 D CB -0.217 40.602 40.800 0.032 0.000 0.955 32 D HN 0.169 nan 8.370 nan 0.000 0.465 33 Y N 1.341 121.533 120.300 -0.179 0.000 2.224 33 Y HA -0.186 4.364 4.550 -0.000 0.000 0.289 33 Y C 2.346 178.200 175.900 -0.077 0.000 1.146 33 Y CA 0.752 58.751 58.100 -0.169 0.000 1.182 33 Y CB -0.209 38.073 38.460 -0.297 0.000 0.983 33 Y HN -0.223 nan 8.280 nan 0.000 0.524 34 V N 0.495 120.451 119.914 0.070 0.000 2.332 34 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 34 V C 2.261 178.298 176.094 -0.096 0.000 1.055 34 V CA 2.115 64.382 62.300 -0.056 0.000 1.038 34 V CB -0.459 31.302 31.823 -0.104 0.000 0.651 34 V HN 0.330 nan 8.190 nan 0.000 0.450 35 K N 0.478 120.835 120.400 -0.072 0.000 2.025 35 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 35 K C 2.052 178.588 176.600 -0.106 0.000 1.049 35 K CA 1.418 57.660 56.287 -0.075 0.000 0.933 35 K CB -0.530 31.942 32.500 -0.046 0.000 0.714 35 K HN 0.409 nan 8.250 nan 0.000 0.438 36 K N 1.250 121.559 120.400 -0.151 0.000 2.147 36 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 36 K C 1.871 178.341 176.600 -0.216 0.000 1.049 36 K CA 1.749 57.924 56.287 -0.188 0.000 0.936 36 K CB 0.035 32.387 32.500 -0.247 0.000 0.722 36 K HN 0.345 nan 8.250 nan 0.000 0.446 37 T N -3.966 110.430 114.554 -0.263 0.000 3.051 37 T HA 0.169 4.519 4.350 -0.000 0.000 0.255 37 T C 1.321 175.949 174.700 -0.119 0.000 1.085 37 T CA 0.558 62.534 62.100 -0.207 0.000 1.109 37 T CB 0.275 69.011 68.868 -0.220 0.000 0.921 37 T HN 0.339 nan 8.240 nan 0.000 0.488 38 G N 1.466 110.200 108.800 -0.111 0.000 2.136 38 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.242 38 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.242 38 G C 0.301 175.153 174.900 -0.080 0.000 0.989 38 G CA 0.023 45.074 45.100 -0.082 0.000 0.682 38 G HN 1.131 nan 8.290 nan 0.000 0.522 39 A N -0.436 122.326 122.820 -0.097 0.000 2.327 39 A HA 0.702 5.022 4.320 -0.000 0.000 0.255 39 A C 1.180 178.679 177.584 -0.141 0.000 1.099 39 A CA 0.707 52.680 52.037 -0.105 0.000 0.801 39 A CB 0.353 19.287 19.000 -0.110 0.000 1.062 39 A HN 0.418 nan 8.150 nan 0.000 0.496 40 K N 0.322 120.637 120.400 -0.141 0.000 2.372 40 K HA 0.386 4.706 4.320 -0.000 0.000 0.200 40 K C 0.663 177.138 176.600 -0.208 0.000 1.022 40 K CA 0.561 56.765 56.287 -0.139 0.000 1.125 40 K CB 0.288 32.738 32.500 -0.083 0.000 0.855 40 K HN 1.046 nan 8.250 nan 0.000 0.524 41 G N 0.677 109.250 108.800 -0.379 0.000 2.334 41 G HA2 0.113 4.073 3.960 -0.000 0.000 0.249 41 G HA3 0.113 4.073 3.960 -0.000 0.000 0.249 41 G C -1.776 172.645 174.900 -0.798 0.000 1.327 41 G CA -1.046 43.685 45.100 -0.614 0.000 0.979 41 G HN 0.027 nan 8.290 nan 0.000 0.471 42 F N -1.031 119.004 119.950 0.141 0.000 2.629 42 F HA 0.840 5.367 4.527 -0.000 0.000 0.316 42 F C 0.057 176.011 175.800 0.257 0.000 1.081 42 F CA -1.028 57.075 58.000 0.170 0.000 0.954 42 F CB 2.200 41.283 39.000 0.138 0.000 1.337 42 F HN 0.569 nan 8.300 nan 0.000 0.474 43 V N 2.843 122.974 119.914 0.362 0.000 2.841 43 V HA 0.884 5.004 4.120 -0.000 0.000 0.310 43 V C -2.075 174.135 176.094 0.194 0.000 1.090 43 V CA -0.658 61.744 62.300 0.170 0.000 0.930 43 V CB 2.109 33.932 31.823 0.000 0.000 1.014 43 V HN 0.732 nan 8.190 nan 0.000 0.425 44 L N 5.245 126.556 121.223 0.147 0.000 2.513 44 L HA 0.887 5.227 4.340 -0.000 0.000 0.261 44 L C -0.014 176.887 176.870 0.052 0.000 0.945 44 L CA 0.407 55.331 54.840 0.140 0.000 0.848 44 L CB 2.012 44.255 42.059 0.306 0.000 1.334 44 L HN 0.830 nan 8.230 nan 0.000 0.407 45 G N 5.191 114.005 108.800 0.023 0.000 2.364 45 G HA2 0.498 4.458 3.960 -0.000 0.000 0.267 45 G HA3 0.498 4.458 3.960 -0.000 0.000 0.267 45 G C -0.530 174.397 174.900 0.045 0.000 1.233 45 G CA -0.352 44.755 45.100 0.012 0.000 0.885 45 G HN 0.438 nan 8.290 nan 0.000 0.490 46 I N 3.155 123.752 120.570 0.045 0.000 2.328 46 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 46 I C 1.251 177.401 176.117 0.056 0.000 1.012 46 I CA -0.559 60.779 61.300 0.065 0.000 1.195 46 I CB 1.024 39.066 38.000 0.069 0.000 1.350 46 I HN 0.590 nan 8.210 nan 0.000 0.464 47 S N 3.250 118.984 115.700 0.057 0.000 2.502 47 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 47 S C 1.335 175.964 174.600 0.049 0.000 1.009 47 S CA 0.453 58.684 58.200 0.052 0.000 0.908 47 S CB 0.671 63.901 63.200 0.050 0.000 0.801 47 S HN 0.968 nan 8.310 nan 0.000 0.505 48 G N 0.497 109.329 108.800 0.053 0.000 2.195 48 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.224 48 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.224 48 G C 0.415 175.333 174.900 0.031 0.000 0.990 48 G CA -0.251 44.875 45.100 0.043 0.000 0.639 48 G HN 1.056 nan 8.290 nan 0.000 0.514 49 G N -0.499 108.321 108.800 0.033 0.000 2.503 49 G HA2 0.470 4.430 3.960 -0.000 0.000 0.257 49 G HA3 0.470 4.430 3.960 -0.000 0.000 0.257 49 G C 0.760 175.671 174.900 0.018 0.000 1.214 49 G CA 0.801 45.911 45.100 0.018 0.000 0.839 49 G HN 0.455 nan 8.290 nan 0.000 0.559 50 Q N 0.164 119.961 119.800 -0.005 0.000 2.112 50 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 50 Q C 1.542 177.548 176.000 0.011 0.000 0.987 50 Q CA 2.131 57.933 55.803 -0.002 0.000 0.858 50 Q CB -0.032 28.684 28.738 -0.036 0.000 0.905 50 Q HN 0.663 nan 8.270 nan 0.000 0.420 51 D N -0.063 120.340 120.400 0.005 0.000 2.084 51 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 51 D C 2.134 178.452 176.300 0.030 0.000 0.990 51 D CA 1.880 55.888 54.000 0.013 0.000 0.826 51 D CB -0.397 40.412 40.800 0.014 0.000 0.971 51 D HN 0.403 nan 8.370 nan 0.000 0.453 52 S N -0.350 115.376 115.700 0.044 0.000 2.428 52 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 52 S C 2.030 176.689 174.600 0.098 0.000 1.014 52 S CA 1.242 59.480 58.200 0.064 0.000 0.957 52 S CB -0.590 62.650 63.200 0.067 0.000 0.784 52 S HN 0.103 nan 8.310 nan 0.000 0.499 53 T N 2.894 117.514 114.554 0.109 0.000 2.708 53 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 53 T C 1.675 176.514 174.700 0.232 0.000 1.037 53 T CA 1.457 63.669 62.100 0.186 0.000 1.146 53 T CB -0.559 68.401 68.868 0.152 0.000 0.865 53 T HN 0.335 nan 8.240 nan 0.000 0.435 54 L N 1.580 122.890 121.223 0.145 0.000 2.005 54 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 54 L C 2.621 179.519 176.870 0.047 0.000 1.072 54 L CA 2.010 56.923 54.840 0.123 0.000 0.744 54 L CB -1.233 40.853 42.059 0.045 0.000 0.895 54 L HN 0.204 nan 8.230 nan 0.000 0.433 55 A N -0.382 122.442 122.820 0.007 0.000 1.940 55 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 55 A C 2.315 179.820 177.584 -0.131 0.000 1.176 55 A CA 1.647 53.644 52.037 -0.066 0.000 0.631 55 A CB -1.624 17.347 19.000 -0.048 0.000 0.814 55 A HN 0.573 nan 8.150 nan 0.000 0.446 56 G N -0.683 108.103 108.800 -0.023 0.000 2.402 56 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 56 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 56 G C 1.696 176.492 174.900 -0.173 0.000 1.162 56 G CA 1.158 46.251 45.100 -0.012 0.000 0.777 56 G HN 0.512 nan 8.290 nan 0.000 0.539 57 R N 0.453 120.895 120.500 -0.097 0.000 2.092 57 R HA 0.146 4.486 4.340 -0.000 0.000 0.231 57 R C 2.515 178.686 176.300 -0.216 0.000 1.119 57 R CA 0.965 56.940 56.100 -0.209 0.000 0.970 57 R CB -0.772 29.392 30.300 -0.227 0.000 0.864 57 R HN 0.396 nan 8.270 nan 0.000 0.440 58 L N -0.236 120.874 121.223 -0.188 0.000 2.083 58 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 58 L C 2.453 179.129 176.870 -0.323 0.000 1.083 58 L CA 1.309 56.030 54.840 -0.197 0.000 0.752 58 L CB -0.670 41.293 42.059 -0.159 0.000 0.899 58 L HN 0.296 nan 8.230 nan 0.000 0.433 59 A N -0.329 122.164 122.820 -0.545 0.000 1.873 59 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 59 A C 2.232 179.474 177.584 -0.571 0.000 1.186 59 A CA 1.773 53.317 52.037 -0.821 0.000 0.616 59 A CB -0.497 17.603 19.000 -1.499 0.000 0.823 59 A HN 0.368 nan 8.150 nan 0.000 0.442 60 Q N 0.048 119.530 119.800 -0.531 0.000 2.084 60 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 60 Q C 1.849 177.806 176.000 -0.072 0.000 0.978 60 Q CA 1.711 57.435 55.803 -0.130 0.000 0.844 60 Q CB -0.559 28.178 28.738 -0.002 0.000 0.898 60 Q HN 0.654 nan 8.270 nan 0.000 0.426 61 L N -0.344 120.811 121.223 -0.114 0.000 2.046 61 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 61 L C 2.382 179.234 176.870 -0.030 0.000 1.077 61 L CA 1.073 55.875 54.840 -0.064 0.000 0.747 61 L CB -0.782 41.234 42.059 -0.073 0.000 0.896 61 L HN 0.293 nan 8.230 nan 0.000 0.432 62 A N 0.214 123.009 122.820 -0.041 0.000 1.877 62 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 62 A C 2.325 179.965 177.584 0.092 0.000 1.186 62 A CA 2.128 54.185 52.037 0.033 0.000 0.620 62 A CB -0.985 18.043 19.000 0.046 0.000 0.822 62 A HN 0.321 nan 8.150 nan 0.000 0.443 63 V N -2.058 117.927 119.914 0.119 0.000 2.515 63 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 63 V C 1.884 178.014 176.094 0.061 0.000 1.058 63 V CA 2.175 64.540 62.300 0.109 0.000 1.064 63 V CB -1.092 30.821 31.823 0.149 0.000 0.675 63 V HN 0.603 nan 8.190 nan 0.000 0.461 64 E N 0.619 120.847 120.200 0.046 0.000 2.077 64 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 64 E C 2.306 178.919 176.600 0.022 0.000 0.989 64 E CA 1.647 58.064 56.400 0.029 0.000 0.800 64 E CB -0.188 29.523 29.700 0.017 0.000 0.746 64 E HN 0.743 nan 8.360 nan 0.000 0.452 65 E N 0.685 120.898 120.200 0.022 0.000 2.077 65 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 65 E C 2.227 178.839 176.600 0.020 0.000 0.989 65 E CA 0.755 57.166 56.400 0.018 0.000 0.800 65 E CB -0.111 29.601 29.700 0.019 0.000 0.746 65 E HN 0.280 nan 8.360 nan 0.000 0.452 66 I N 0.934 121.520 120.570 0.027 0.000 2.208 66 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 66 I C 2.580 178.703 176.117 0.010 0.000 1.097 66 I CA 1.259 62.570 61.300 0.018 0.000 1.363 66 I CB -0.232 37.778 38.000 0.016 0.000 1.051 66 I HN 0.057 nan 8.210 nan 0.000 0.413 67 R N 0.274 120.782 120.500 0.013 0.000 2.075 67 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 67 R C 2.102 178.406 176.300 0.007 0.000 1.126 67 R CA 1.606 57.711 56.100 0.009 0.000 0.963 67 R CB -0.648 29.660 30.300 0.013 0.000 0.858 67 R HN 0.500 nan 8.270 nan 0.000 0.435 68 N N 1.038 119.744 118.700 0.010 0.000 2.223 68 N HA -0.180 4.560 4.740 -0.000 0.000 0.185 68 N C 0.824 176.337 175.510 0.006 0.000 1.016 68 N CA 0.889 53.944 53.050 0.008 0.000 0.863 68 N CB 0.152 38.645 38.487 0.009 0.000 0.983 68 N HN 0.283 nan 8.380 nan 0.000 0.429 69 E N -0.892 119.312 120.200 0.006 0.000 2.476 69 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 69 E C 0.701 177.303 176.600 0.002 0.000 1.064 69 E CA 0.229 56.632 56.400 0.005 0.000 0.866 69 E CB 0.308 30.012 29.700 0.006 0.000 0.952 69 E HN 0.519 nan 8.360 nan 0.000 0.492 70 G N 0.570 109.371 108.800 0.001 0.000 2.141 70 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.231 70 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.231 70 G C 0.438 175.335 174.900 -0.004 0.000 0.984 70 G CA -0.262 44.837 45.100 -0.001 0.000 0.660 70 G HN 0.485 nan 8.290 nan 0.000 0.525 71 G N -0.737 108.060 108.800 -0.005 0.000 2.557 71 G HA2 0.570 4.530 3.960 -0.000 0.000 0.302 71 G HA3 0.570 4.530 3.960 -0.000 0.000 0.302 71 G C -0.468 174.424 174.900 -0.013 0.000 1.311 71 G CA -0.621 44.472 45.100 -0.011 0.000 1.030 71 G HN 0.253 nan 8.290 nan 0.000 0.509 72 N N 0.077 118.764 118.700 -0.023 0.000 2.407 72 N HA 0.627 5.367 4.740 -0.000 0.000 0.277 72 N C -0.708 174.777 175.510 -0.041 0.000 0.995 72 N CA -0.161 52.873 53.050 -0.026 0.000 0.903 72 N CB 1.947 40.417 38.487 -0.028 0.000 1.218 72 N HN 0.782 nan 8.380 nan 0.000 0.487 73 A N 1.195 123.996 122.820 -0.032 0.000 2.594 73 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 73 A C -1.004 176.575 177.584 -0.008 0.000 1.061 73 A CA -0.558 51.448 52.037 -0.051 0.000 0.689 73 A CB 1.356 20.327 19.000 -0.048 0.000 1.280 73 A HN 0.399 nan 8.150 nan 0.000 0.406 74 T N 1.029 115.579 114.554 -0.006 0.000 2.909 74 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 74 T C -1.532 173.269 174.700 0.168 0.000 1.073 74 T CA -0.260 61.874 62.100 0.058 0.000 0.999 74 T CB 1.324 70.201 68.868 0.016 0.000 1.098 74 T HN 0.950 nan 8.240 nan 0.000 0.477 75 F N 3.209 123.181 119.950 0.036 0.000 2.477 75 F HA 0.706 5.233 4.527 -0.000 0.000 0.335 75 F C -1.478 174.350 175.800 0.047 0.000 1.130 75 F CA -1.863 56.188 58.000 0.085 0.000 0.948 75 F CB 0.655 39.727 39.000 0.121 0.000 1.154 75 F HN 0.450 nan 8.300 nan 0.000 0.439 76 I N 6.286 126.590 120.570 -0.444 0.000 2.355 76 I HA 0.525 4.695 4.170 -0.000 0.000 0.288 76 I C -0.241 175.411 176.117 -0.774 0.000 0.999 76 I CA -0.865 60.135 61.300 -0.500 0.000 1.163 76 I CB 1.430 39.310 38.000 -0.199 0.000 1.316 76 I HN 0.764 nan 8.210 nan 0.000 0.454 77 A N 6.368 128.727 122.820 -0.769 0.000 2.301 77 A HA 0.688 5.008 4.320 -0.000 0.000 0.312 77 A C -0.723 176.732 177.584 -0.215 0.000 1.182 77 A CA -0.481 51.252 52.037 -0.507 0.000 0.826 77 A CB 1.499 20.274 19.000 -0.374 0.000 1.134 77 A HN 0.518 nan 8.150 nan 0.000 0.501 78 V N 3.553 123.396 119.914 -0.117 0.000 2.588 78 V HA 0.621 4.741 4.120 -0.000 0.000 0.304 78 V C -0.234 175.858 176.094 -0.004 0.000 1.042 78 V CA -0.825 61.444 62.300 -0.051 0.000 0.877 78 V CB 1.645 33.429 31.823 -0.066 0.000 0.996 78 V HN 1.009 nan 8.190 nan 0.000 0.425 79 R N 5.166 125.685 120.500 0.031 0.000 2.312 79 R HA 0.637 4.977 4.340 -0.000 0.000 0.311 79 R C -1.074 175.278 176.300 0.086 0.000 1.004 79 R CA -0.497 55.633 56.100 0.050 0.000 0.902 79 R CB 1.044 31.373 30.300 0.048 0.000 1.073 79 R HN 0.794 nan 8.270 nan 0.000 0.457 80 L N 7.253 128.525 121.223 0.082 0.000 2.581 80 L HA 0.389 4.729 4.340 -0.000 0.000 0.241 80 L C -2.074 174.868 176.870 0.120 0.000 1.265 80 L CA -1.730 53.179 54.840 0.115 0.000 0.954 80 L CB 1.268 43.368 42.059 0.067 0.000 1.269 80 L HN 0.468 nan 8.230 nan 0.000 0.475 81 P HA 0.001 nan 4.420 nan 0.000 0.277 81 P C -1.379 176.014 177.300 0.155 0.000 1.240 81 P CA -0.244 62.921 63.100 0.109 0.000 0.798 81 P CB 1.202 32.940 31.700 0.063 0.000 0.979 82 Y N 3.615 123.931 120.300 0.026 0.000 2.491 82 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 82 Y C 0.528 176.437 175.900 0.014 0.000 0.969 82 Y CA -0.310 57.802 58.100 0.019 0.000 1.241 82 Y CB 0.006 38.468 38.460 0.003 0.000 1.105 82 Y HN 0.543 nan 8.280 nan 0.000 0.503 89 D N 0.989 121.399 120.400 0.017 0.000 2.117 89 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 89 D C 1.067 177.374 176.300 0.013 0.000 0.987 89 D CA 1.066 55.073 54.000 0.012 0.000 0.829 89 D CB 0.484 41.287 40.800 0.006 0.000 0.961 89 D HN 0.253 nan 8.370 nan 0.000 0.460 90 D N 0.224 120.631 120.400 0.013 0.000 2.149 90 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 90 D C 1.937 178.255 176.300 0.029 0.000 0.972 90 D CA 0.679 54.686 54.000 0.011 0.000 0.835 90 D CB 0.092 40.896 40.800 0.007 0.000 0.966 90 D HN 0.119 nan 8.370 nan 0.000 0.476 91 A N 1.094 123.935 122.820 0.035 0.000 1.898 91 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 91 A C 2.165 179.779 177.584 0.050 0.000 1.181 91 A CA 1.082 53.147 52.037 0.047 0.000 0.620 91 A CB -0.289 18.738 19.000 0.044 0.000 0.819 91 A HN 0.045 nan 8.150 nan 0.000 0.442 92 Q N -0.875 118.948 119.800 0.039 0.000 2.084 92 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 92 Q C 2.085 178.115 176.000 0.050 0.000 0.978 92 Q CA 1.289 57.115 55.803 0.039 0.000 0.844 92 Q CB -0.621 28.134 28.738 0.027 0.000 0.898 92 Q HN 0.566 nan 8.270 nan 0.000 0.426 93 L N 0.615 121.865 121.223 0.046 0.000 2.083 93 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 93 L C 2.107 179.038 176.870 0.103 0.000 1.083 93 L CA 1.912 56.785 54.840 0.054 0.000 0.752 93 L CB -0.812 41.260 42.059 0.020 0.000 0.899 93 L HN 0.130 nan 8.230 nan 0.000 0.433 94 A N -0.651 122.232 122.820 0.106 0.000 1.877 94 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 94 A C 2.264 179.966 177.584 0.198 0.000 1.186 94 A CA 1.887 54.030 52.037 0.177 0.000 0.620 94 A CB -0.898 18.185 19.000 0.138 0.000 0.822 94 A HN 0.456 nan 8.150 nan 0.000 0.443 95 L N -0.879 120.417 121.223 0.122 0.000 2.079 95 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 95 L C 2.877 179.800 176.870 0.088 0.000 1.081 95 L CA 1.661 56.555 54.840 0.090 0.000 0.752 95 L CB -0.533 41.558 42.059 0.053 0.000 0.896 95 L HN 0.519 nan 8.230 nan 0.000 0.433 96 Q N -1.172 118.690 119.800 0.104 0.000 2.167 96 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 96 Q C 2.039 178.123 176.000 0.139 0.000 0.970 96 Q CA 1.546 57.408 55.803 0.098 0.000 0.855 96 Q CB -0.076 28.716 28.738 0.091 0.000 0.911 96 Q HN 0.455 nan 8.270 nan 0.000 0.438 97 F N 0.522 120.496 119.950 0.040 0.000 2.187 97 F HA -0.038 4.489 4.527 -0.000 0.000 0.295 97 F C 1.665 177.499 175.800 0.057 0.000 1.091 97 F CA 0.905 58.932 58.000 0.045 0.000 1.308 97 F CB -0.078 38.950 39.000 0.046 0.000 1.030 97 F HN -0.076 nan 8.300 nan 0.000 0.487 98 I N 0.142 120.603 120.570 -0.181 0.000 2.252 98 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 98 I C 0.598 176.640 176.117 -0.125 0.000 1.102 98 I CA 0.921 62.076 61.300 -0.242 0.000 1.385 98 I CB -0.518 37.512 38.000 0.051 0.000 1.064 98 I HN 0.131 nan 8.210 nan 0.000 0.414 99 Q N 0.240 120.016 119.800 -0.039 0.000 2.453 99 Q HA -0.165 4.175 4.340 -0.000 0.000 0.330 99 Q C -0.007 176.014 176.000 0.036 0.000 1.417 99 Q CA 0.761 56.558 55.803 -0.009 0.000 0.902 99 Q CB -1.708 27.009 28.738 -0.035 0.000 1.154 99 Q HN 0.552 nan 8.270 nan 0.000 0.395 100 A N 0.269 123.125 122.820 0.060 0.000 2.366 100 A HA 0.225 4.545 4.320 -0.000 0.000 0.249 100 A C 1.210 178.808 177.584 0.022 0.000 1.084 100 A CA 0.097 52.186 52.037 0.088 0.000 0.794 100 A CB 0.423 19.354 19.000 -0.116 0.000 1.034 100 A HN 0.267 nan 8.150 nan 0.000 0.491 101 D N -0.043 120.381 120.400 0.039 0.000 2.123 101 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 101 D C 0.346 176.627 176.300 -0.031 0.000 0.992 101 D CA 1.588 55.597 54.000 0.015 0.000 0.833 101 D CB 0.114 40.937 40.800 0.039 0.000 0.954 101 D HN 0.653 nan 8.370 nan 0.000 0.455 102 Q N -0.521 119.226 119.800 -0.089 0.000 2.347 102 Q HA 0.502 4.842 4.340 -0.000 0.000 0.271 102 Q C -1.252 174.664 176.000 -0.139 0.000 1.064 102 Q CA -0.409 55.338 55.803 -0.093 0.000 0.800 102 Q CB 2.748 31.435 28.738 -0.085 0.000 1.304 102 Q HN -0.195 nan 8.270 nan 0.000 0.438 103 S N 1.491 117.140 115.700 -0.086 0.000 2.659 103 S HA 0.486 4.956 4.470 -0.000 0.000 0.312 103 S C -0.682 173.895 174.600 -0.039 0.000 1.114 103 S CA -0.556 57.597 58.200 -0.077 0.000 1.063 103 S CB 1.271 64.444 63.200 -0.045 0.000 0.996 103 S HN 0.327 nan 8.310 nan 0.000 0.478 104 V N 2.602 122.498 119.914 -0.029 0.000 2.435 104 V HA 0.751 4.871 4.120 -0.000 0.000 0.290 104 V C 0.131 176.260 176.094 0.058 0.000 1.030 104 V CA -0.819 61.495 62.300 0.023 0.000 0.881 104 V CB 1.581 33.432 31.823 0.047 0.000 0.983 104 V HN 0.930 nan 8.190 nan 0.000 0.445 105 A N 5.017 127.877 122.820 0.066 0.000 2.253 105 A HA 0.722 5.041 4.320 -0.000 0.000 0.316 105 A C -0.967 176.689 177.584 0.119 0.000 1.327 105 A CA -0.213 51.868 52.037 0.074 0.000 0.917 105 A CB -0.043 18.974 19.000 0.029 0.000 1.162 105 A HN 0.780 nan 8.150 nan 0.000 0.535 106 F N 3.277 123.226 119.950 -0.003 0.000 2.434 106 F HA 0.249 4.776 4.527 -0.000 0.000 0.367 106 F C -0.083 175.726 175.800 0.015 0.000 1.093 106 F CA -0.638 57.364 58.000 0.004 0.000 1.085 106 F CB 0.851 39.853 39.000 0.003 0.000 1.322 106 F HN 0.586 nan 8.300 nan 0.000 0.452 107 D N 6.124 126.532 120.400 0.014 0.000 2.383 107 D HA 0.052 4.692 4.640 -0.000 0.000 0.252 107 D C 1.198 177.579 176.300 0.135 0.000 1.166 107 D CA 0.127 54.161 54.000 0.057 0.000 0.879 107 D CB 0.971 41.747 40.800 -0.040 0.000 1.164 107 D HN 0.724 nan 8.370 nan 0.000 0.462 108 I N 1.183 121.902 120.570 0.248 0.000 3.793 108 I HA 0.144 4.314 4.170 -0.000 0.000 0.315 108 I C 1.718 177.995 176.117 0.266 0.000 1.275 108 I CA -0.208 61.266 61.300 0.291 0.000 1.214 108 I CB 0.189 38.339 38.000 0.250 0.000 1.018 108 I HN 0.240 nan 8.210 nan 0.000 0.439 109 A N 2.441 125.399 122.820 0.229 0.000 1.917 109 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 109 A C 2.611 180.297 177.584 0.171 0.000 1.182 109 A CA 2.534 54.702 52.037 0.218 0.000 0.633 109 A CB -1.013 17.902 19.000 -0.141 0.000 0.819 109 A HN 0.688 nan 8.150 nan 0.000 0.448 110 S N -1.258 114.495 115.700 0.088 0.000 2.402 110 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 110 S C 1.784 176.451 174.600 0.111 0.000 1.021 110 S CA 1.882 60.125 58.200 0.071 0.000 0.974 110 S CB -0.951 62.261 63.200 0.020 0.000 0.800 110 S HN 0.502 nan 8.310 nan 0.000 0.484 111 T N 1.974 116.612 114.554 0.141 0.000 2.809 111 T HA 0.102 4.452 4.350 -0.000 0.000 0.260 111 T C 1.931 176.734 174.700 0.171 0.000 1.039 111 T CA 1.119 63.310 62.100 0.152 0.000 1.141 111 T CB -0.494 68.473 68.868 0.165 0.000 0.869 111 T HN 0.259 nan 8.240 nan 0.000 0.437 112 V N 2.386 122.405 119.914 0.176 0.000 2.343 112 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 112 V C 2.230 178.448 176.094 0.206 0.000 1.051 112 V CA 1.754 64.145 62.300 0.152 0.000 1.036 112 V CB -0.524 31.333 31.823 0.055 0.000 0.654 112 V HN 0.429 nan 8.190 nan 0.000 0.451 113 D N 0.168 120.701 120.400 0.221 0.000 2.183 113 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 113 D C 2.195 178.572 176.300 0.128 0.000 0.969 113 D CA 1.369 55.474 54.000 0.174 0.000 0.842 113 D CB -0.231 40.663 40.800 0.156 0.000 0.957 113 D HN 0.441 nan 8.370 nan 0.000 0.484 114 A N 0.456 123.356 122.820 0.133 0.000 1.902 114 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 114 A C 2.048 179.698 177.584 0.109 0.000 1.181 114 A CA 0.873 52.972 52.037 0.104 0.000 0.623 114 A CB -0.875 18.189 19.000 0.107 0.000 0.818 114 A HN 0.245 nan 8.150 nan 0.000 0.443 115 F N 1.162 121.144 119.950 0.052 0.000 2.113 115 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 115 F C 2.557 178.406 175.800 0.081 0.000 1.103 115 F CA 1.842 59.876 58.000 0.056 0.000 1.248 115 F CB -0.442 38.575 39.000 0.030 0.000 0.999 115 F HN 0.186 nan 8.300 nan 0.000 0.475 116 S N 0.862 116.599 115.700 0.062 0.000 2.359 116 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 116 S C 1.732 176.308 174.600 -0.040 0.000 1.035 116 S CA 1.491 59.689 58.200 -0.003 0.000 1.018 116 S CB -0.550 62.699 63.200 0.082 0.000 0.876 116 S HN 0.453 nan 8.310 nan 0.000 0.448 117 N N 1.147 119.838 118.700 -0.015 0.000 2.120 117 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 117 N C 1.877 177.349 175.510 -0.064 0.000 1.024 117 N CA 1.101 54.142 53.050 -0.016 0.000 0.852 117 N CB -0.568 37.922 38.487 0.005 0.000 1.003 117 N HN 0.396 nan 8.380 nan 0.000 0.424 118 Q N -0.090 119.640 119.800 -0.118 0.000 2.079 118 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 118 Q C 1.957 177.822 176.000 -0.224 0.000 0.974 118 Q CA 1.239 56.948 55.803 -0.156 0.000 0.840 118 Q CB -0.481 28.161 28.738 -0.161 0.000 0.898 118 Q HN 0.464 nan 8.270 nan 0.000 0.430 119 Y N 1.148 121.172 120.300 -0.459 0.000 2.114 119 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 119 Y C 1.728 177.507 175.900 -0.201 0.000 1.143 119 Y CA 2.282 60.133 58.100 -0.415 0.000 1.135 119 Y CB -0.066 38.037 38.460 -0.596 0.000 0.980 119 Y HN 0.248 nan 8.280 nan 0.000 0.499 120 E N -0.416 119.821 120.200 0.061 0.000 2.153 120 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 120 E C 1.810 178.375 176.600 -0.059 0.000 0.988 120 E CA 0.990 57.422 56.400 0.054 0.000 0.811 120 E CB -0.190 29.558 29.700 0.079 0.000 0.746 120 E HN 0.535 nan 8.360 nan 0.000 0.466 121 N N 0.732 119.378 118.700 -0.090 0.000 2.173 121 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 121 N C 1.987 177.422 175.510 -0.124 0.000 1.025 121 N CA 0.735 53.734 53.050 -0.086 0.000 0.852 121 N CB -0.026 38.420 38.487 -0.070 0.000 0.998 121 N HN 0.154 nan 8.380 nan 0.000 0.427 122 L N 0.266 121.378 121.223 -0.185 0.000 2.156 122 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 122 L C 1.597 178.323 176.870 -0.239 0.000 1.095 122 L CA 0.705 55.428 54.840 -0.195 0.000 0.770 122 L CB -0.137 41.800 42.059 -0.204 0.000 0.914 122 L HN 0.063 nan 8.230 nan 0.000 0.439 123 L N -1.053 119.947 121.223 -0.372 0.000 2.640 123 L HA 0.090 4.430 4.340 -0.000 0.000 0.230 123 L C 0.172 176.933 176.870 -0.182 0.000 1.123 123 L CA -0.051 54.577 54.840 -0.353 0.000 0.900 123 L CB -0.022 41.617 42.059 -0.700 0.000 1.146 123 L HN 0.134 nan 8.230 nan 0.000 0.484 124 D N 2.112 122.431 120.400 -0.135 0.000 2.737 124 D HA -0.224 4.416 4.640 -0.000 0.000 0.238 124 D C -0.169 176.131 176.300 0.000 0.000 1.157 124 D CA 1.196 55.166 54.000 -0.051 0.000 0.694 124 D CB -0.394 40.382 40.800 -0.039 0.000 1.021 124 D HN 0.717 nan 8.370 nan 0.000 0.420 125 E N -1.783 118.440 120.200 0.040 0.000 2.392 125 E HA 0.523 4.873 4.350 -0.000 0.000 0.281 125 E C -1.242 175.458 176.600 0.165 0.000 1.088 125 E CA -1.142 55.324 56.400 0.110 0.000 0.850 125 E CB 0.393 30.180 29.700 0.144 0.000 1.267 125 E HN -0.053 nan 8.360 nan 0.000 0.438 126 S N 1.095 116.880 115.700 0.142 0.000 2.562 126 S HA 0.327 4.797 4.470 -0.000 0.000 0.275 126 S C 0.126 174.780 174.600 0.089 0.000 1.281 126 S CA -0.734 57.537 58.200 0.119 0.000 1.045 126 S CB 0.364 63.622 63.200 0.096 0.000 0.962 126 S HN 0.339 nan 8.310 nan 0.000 0.503 127 L N 3.406 124.641 121.223 0.020 0.000 2.410 127 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 127 L C 1.303 178.131 176.870 -0.069 0.000 1.152 127 L CA -0.451 54.324 54.840 -0.109 0.000 0.855 127 L CB 0.563 42.514 42.059 -0.181 0.000 1.129 127 L HN 0.751 nan 8.230 nan 0.000 0.463 128 T N -1.610 112.880 114.554 -0.106 0.000 2.766 128 T HA 0.050 4.400 4.350 -0.000 0.000 0.295 128 T C 0.802 175.478 174.700 -0.041 0.000 1.024 128 T CA -0.824 61.220 62.100 -0.093 0.000 1.018 128 T CB 0.967 69.701 68.868 -0.223 0.000 1.002 128 T HN 0.497 nan 8.240 nan 0.000 0.532 129 D N -0.226 120.190 120.400 0.026 0.000 2.117 129 D HA -0.058 4.582 4.640 -0.000 0.000 0.197 129 D C 1.479 177.755 176.300 -0.041 0.000 0.987 129 D CA 1.004 55.009 54.000 0.008 0.000 0.829 129 D CB -0.414 40.438 40.800 0.086 0.000 0.961 129 D HN 0.599 nan 8.370 nan 0.000 0.460 130 F N 1.696 121.603 119.950 -0.072 0.000 2.102 130 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 130 F C 1.892 177.592 175.800 -0.166 0.000 1.105 130 F CA 1.502 59.454 58.000 -0.079 0.000 1.239 130 F CB -0.282 38.603 39.000 -0.192 0.000 0.991 130 F HN -0.083 nan 8.300 nan 0.000 0.474 131 N N -0.224 118.473 118.700 -0.005 0.000 2.244 131 N HA -0.186 4.554 4.740 -0.000 0.000 0.183 131 N C 1.770 177.103 175.510 -0.296 0.000 1.016 131 N CA 0.917 53.895 53.050 -0.120 0.000 0.866 131 N CB -0.203 38.242 38.487 -0.069 0.000 0.980 131 N HN 0.239 nan 8.380 nan 0.000 0.430 132 K N 0.857 121.077 120.400 -0.300 0.000 2.211 132 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 132 K C 2.046 178.326 176.600 -0.534 0.000 1.050 132 K CA 0.955 57.041 56.287 -0.336 0.000 0.945 132 K CB -0.072 32.273 32.500 -0.258 0.000 0.732 132 K HN 0.171 nan 8.250 nan 0.000 0.451 133 G N 1.069 109.387 108.800 -0.804 0.000 2.418 133 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 133 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 133 G C 1.341 175.488 174.900 -1.255 0.000 1.158 133 G CA 0.604 44.833 45.100 -1.451 0.000 0.771 133 G HN 0.278 nan 8.290 nan 0.000 0.545 134 N N 0.234 118.400 118.700 -0.889 0.000 2.270 134 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 134 N C 2.360 177.661 175.510 -0.349 0.000 1.016 134 N CA 0.798 53.584 53.050 -0.440 0.000 0.870 134 N CB -0.202 38.134 38.487 -0.251 0.000 0.979 134 N HN 0.174 nan 8.380 nan 0.000 0.431 135 V N 1.901 121.587 119.914 -0.380 0.000 2.343 135 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 135 V C 2.232 178.132 176.094 -0.323 0.000 1.051 135 V CA 1.509 63.590 62.300 -0.365 0.000 1.036 135 V CB -0.299 31.318 31.823 -0.343 0.000 0.654 135 V HN 0.298 nan 8.190 nan 0.000 0.451 136 K N 0.095 120.283 120.400 -0.354 0.000 2.057 136 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 136 K C 2.318 178.798 176.600 -0.201 0.000 1.049 136 K CA 1.473 57.584 56.287 -0.293 0.000 0.931 136 K CB -0.425 31.850 32.500 -0.376 0.000 0.714 136 K HN 0.473 nan 8.250 nan 0.000 0.440 137 A N 1.738 124.430 122.820 -0.213 0.000 1.902 137 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 137 A C 2.088 179.620 177.584 -0.085 0.000 1.181 137 A CA 1.297 53.270 52.037 -0.106 0.000 0.623 137 A CB -0.375 18.593 19.000 -0.054 0.000 0.818 137 A HN 0.209 nan 8.150 nan 0.000 0.443 138 R N -0.701 119.724 120.500 -0.124 0.000 2.092 138 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 138 R C 1.864 178.107 176.300 -0.095 0.000 1.119 138 R CA 1.249 57.287 56.100 -0.104 0.000 0.970 138 R CB -0.348 29.861 30.300 -0.152 0.000 0.864 138 R HN 0.429 nan 8.270 nan 0.000 0.440 139 I N 0.857 121.354 120.570 -0.122 0.000 2.394 139 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 139 I C 2.187 178.271 176.117 -0.055 0.000 1.136 139 I CA 1.330 62.580 61.300 -0.084 0.000 1.425 139 I CB -0.766 37.190 38.000 -0.074 0.000 1.079 139 I HN 0.165 nan 8.210 nan 0.000 0.425 140 R N -0.336 120.132 120.500 -0.053 0.000 2.115 140 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 140 R C 2.123 178.396 176.300 -0.045 0.000 1.111 140 R CA 1.090 57.161 56.100 -0.048 0.000 0.976 140 R CB -0.104 30.180 30.300 -0.028 0.000 0.870 140 R HN 0.241 nan 8.270 nan 0.000 0.445 141 M N -0.042 119.555 119.600 -0.005 0.000 2.254 141 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 141 M C 2.291 178.664 176.300 0.122 0.000 1.066 141 M CA 1.078 56.424 55.300 0.076 0.000 1.123 141 M CB -0.571 32.105 32.600 0.127 0.000 1.388 141 M HN -0.059 nan 8.290 nan 0.000 0.425 142 V N 0.424 120.360 119.914 0.037 0.000 2.287 142 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 142 V C 2.386 178.469 176.094 -0.018 0.000 1.053 142 V CA 2.214 64.530 62.300 0.028 0.000 1.027 142 V CB -1.283 30.531 31.823 -0.016 0.000 0.646 142 V HN 0.453 nan 8.190 nan 0.000 0.447 143 T N -0.508 113.966 114.554 -0.133 0.000 2.684 143 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 143 T C 1.922 176.473 174.700 -0.250 0.000 1.036 143 T CA 1.805 63.700 62.100 -0.341 0.000 1.148 143 T CB -0.295 68.204 68.868 -0.614 0.000 0.863 143 T HN 0.553 nan 8.240 nan 0.000 0.436 144 Q N -0.385 119.314 119.800 -0.168 0.000 2.084 144 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 144 Q C 2.044 177.944 176.000 -0.167 0.000 0.978 144 Q CA 1.502 57.202 55.803 -0.172 0.000 0.844 144 Q CB -0.301 28.330 28.738 -0.178 0.000 0.898 144 Q HN 0.611 nan 8.270 nan 0.000 0.426 145 Y N -0.051 120.217 120.300 -0.054 0.000 2.373 145 Y HA -0.149 4.401 4.550 0.000 0.000 0.293 145 Y C 2.304 178.185 175.900 -0.032 0.000 1.129 145 Y CA 0.753 58.838 58.100 -0.026 0.000 1.226 145 Y CB -0.051 38.399 38.460 -0.017 0.000 1.000 145 Y HN 0.155 nan 8.280 nan 0.000 0.549 146 A N 0.085 122.950 122.820 0.075 0.000 1.897 146 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 146 A C 2.145 179.732 177.584 0.004 0.000 1.181 146 A CA 1.444 53.501 52.037 0.033 0.000 0.620 146 A CB -0.857 18.140 19.000 -0.004 0.000 0.821 146 A HN 0.449 nan 8.150 nan 0.000 0.443 147 I N -0.259 120.284 120.570 -0.047 0.000 2.226 147 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 147 I C 2.715 178.816 176.117 -0.027 0.000 1.100 147 I CA 1.131 62.403 61.300 -0.046 0.000 1.374 147 I CB -0.651 37.297 38.000 -0.087 0.000 1.057 147 I HN 0.401 nan 8.210 nan 0.000 0.413 148 G N 0.523 109.300 108.800 -0.038 0.000 2.446 148 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 148 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 148 G C 1.714 176.626 174.900 0.019 0.000 1.168 148 G CA 0.867 45.952 45.100 -0.024 0.000 0.771 148 G HN 0.500 nan 8.290 nan 0.000 0.551 149 G N -0.346 108.486 108.800 0.053 0.000 2.408 149 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.217 149 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.217 149 G C 1.788 176.707 174.900 0.032 0.000 1.150 149 G CA 0.793 45.928 45.100 0.059 0.000 0.776 149 G HN 0.392 nan 8.290 nan 0.000 0.542 150 Q N -0.116 119.698 119.800 0.024 0.000 2.297 150 Q HA 0.029 4.369 4.340 -0.000 0.000 0.204 150 Q C 1.544 177.549 176.000 0.008 0.000 0.962 150 Q CA 0.767 56.580 55.803 0.018 0.000 0.879 150 Q CB 0.159 28.909 28.738 0.020 0.000 0.947 150 Q HN 0.335 nan 8.270 nan 0.000 0.462 151 K N -1.078 119.322 120.400 0.001 0.000 2.402 151 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 151 K C 0.703 177.294 176.600 -0.016 0.000 1.056 151 K CA 0.424 56.706 56.287 -0.009 0.000 1.069 151 K CB 1.242 33.733 32.500 -0.014 0.000 0.888 151 K HN 0.219 nan 8.250 nan 0.000 0.546 152 G N 2.168 110.962 108.800 -0.010 0.000 2.176 152 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 152 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 152 G C -0.036 174.842 174.900 -0.036 0.000 1.024 152 G CA 0.278 45.367 45.100 -0.018 0.000 0.755 152 G HN 0.194 nan 8.290 nan 0.000 0.507 153 L N -0.786 120.421 121.223 -0.028 0.000 2.352 153 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 153 L C 0.909 177.776 176.870 -0.005 0.000 1.034 153 L CA -1.285 53.529 54.840 -0.043 0.000 0.806 153 L CB 1.326 43.373 42.059 -0.020 0.000 1.244 153 L HN -0.018 nan 8.230 nan 0.000 0.447 154 L N 1.522 122.758 121.223 0.021 0.000 2.312 154 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 154 L C -0.383 176.550 176.870 0.105 0.000 1.070 154 L CA -0.815 54.092 54.840 0.111 0.000 0.805 154 L CB 1.769 43.971 42.059 0.238 0.000 1.174 154 L HN 0.249 nan 8.230 nan 0.000 0.434 155 V N 4.611 124.498 119.914 -0.046 0.000 2.432 155 V HA 0.238 4.358 4.120 -0.000 0.000 0.271 155 V C 0.463 176.535 176.094 -0.036 0.000 1.046 155 V CA -0.184 62.020 62.300 -0.160 0.000 0.945 155 V CB 1.177 32.626 31.823 -0.624 0.000 0.992 155 V HN 0.474 nan 8.190 nan 0.000 0.471 156 I N 4.296 124.875 120.570 0.015 0.000 2.428 156 I HA 0.473 4.643 4.170 -0.000 0.000 0.289 156 I C 0.992 177.104 176.117 -0.008 0.000 1.019 156 I CA 0.324 61.618 61.300 -0.009 0.000 1.351 156 I CB 1.248 39.218 38.000 -0.050 0.000 1.412 156 I HN 0.709 nan 8.210 nan 0.000 0.513 157 G N 2.205 111.008 108.800 0.004 0.000 2.454 157 G HA2 0.500 4.460 3.960 -0.000 0.000 0.329 157 G HA3 0.500 4.460 3.960 -0.000 0.000 0.329 157 G C 0.254 175.162 174.900 0.014 0.000 1.177 157 G CA -0.288 44.823 45.100 0.018 0.000 0.951 157 G HN 0.637 nan 8.290 nan 0.000 0.485 158 T N -2.313 112.246 114.554 0.009 0.000 3.058 158 T HA 0.209 4.559 4.350 -0.000 0.000 0.278 158 T C 0.151 174.856 174.700 0.007 0.000 0.974 158 T CA -0.181 61.927 62.100 0.012 0.000 0.893 158 T CB 0.450 69.328 68.868 0.017 0.000 1.138 158 T HN 0.362 nan 8.240 nan 0.000 0.529 159 D N 1.075 121.451 120.400 -0.040 0.000 2.478 159 D HA 0.181 4.821 4.640 -0.000 0.000 0.269 159 D C 0.347 176.615 176.300 -0.053 0.000 1.232 159 D CA -0.059 53.868 54.000 -0.122 0.000 1.059 159 D CB 0.351 40.957 40.800 -0.323 0.000 1.104 159 D HN 0.277 nan 8.370 nan 0.000 0.566 160 H N -2.296 116.845 119.070 0.119 0.000 2.791 160 H HA -0.148 4.408 4.556 -0.000 0.000 0.302 160 H C -0.124 175.275 175.328 0.119 0.000 1.198 160 H CA 0.596 56.723 56.048 0.133 0.000 1.145 160 H CB -2.152 27.684 29.762 0.123 0.000 1.385 160 H HN 0.385 nan 8.280 nan 0.000 0.409 161 A N 0.113 123.050 122.820 0.195 0.000 2.406 161 A HA 0.578 4.898 4.320 -0.000 0.000 0.243 161 A C 1.718 179.407 177.584 0.176 0.000 1.082 161 A CA 0.510 52.643 52.037 0.159 0.000 0.786 161 A CB 0.288 19.378 19.000 0.149 0.000 1.029 161 A HN 0.564 nan 8.150 nan 0.000 0.495 162 A N 0.665 123.570 122.820 0.142 0.000 1.917 162 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 162 A C 1.738 179.417 177.584 0.158 0.000 1.182 162 A CA 2.402 54.519 52.037 0.132 0.000 0.633 162 A CB -0.751 18.307 19.000 0.097 0.000 0.819 162 A HN 0.893 nan 8.150 nan 0.000 0.448 163 E N -0.155 120.155 120.200 0.184 0.000 2.110 163 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 163 E C 2.188 178.944 176.600 0.260 0.000 0.988 163 E CA 1.312 57.847 56.400 0.225 0.000 0.804 163 E CB -0.396 29.466 29.700 0.269 0.000 0.745 163 E HN 0.623 nan 8.360 nan 0.000 0.458 164 A N 0.330 123.296 122.820 0.243 0.000 1.897 164 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 164 A C 2.357 180.094 177.584 0.256 0.000 1.181 164 A CA 0.950 53.121 52.037 0.223 0.000 0.620 164 A CB -0.472 18.668 19.000 0.233 0.000 0.821 164 A HN 0.149 nan 8.150 nan 0.000 0.443 165 V N 0.157 120.230 119.914 0.265 0.000 2.867 165 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 165 V C 2.386 178.614 176.094 0.223 0.000 1.099 165 V CA 2.206 64.668 62.300 0.270 0.000 1.122 165 V CB -1.022 30.904 31.823 0.172 0.000 0.708 165 V HN 0.593 nan 8.190 nan 0.000 0.490 166 T N -0.616 114.074 114.554 0.227 0.000 3.054 166 T HA 0.264 4.614 4.350 -0.000 0.000 0.259 166 T C 1.477 176.271 174.700 0.157 0.000 1.092 166 T CA 1.158 63.431 62.100 0.287 0.000 1.121 166 T CB 0.399 69.431 68.868 0.273 0.000 0.912 166 T HN 0.713 nan 8.240 nan 0.000 0.489 167 G N 0.663 109.381 108.800 -0.136 0.000 2.183 167 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.168 167 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.168 167 G C -0.206 173.854 174.900 -1.399 0.000 1.008 167 G CA -0.796 43.584 45.100 -1.199 0.000 0.677 167 G HN 0.404 nan 8.290 nan 0.000 0.498 168 F N -0.512 119.139 119.950 -0.498 0.000 2.579 168 F HA 0.713 5.240 4.527 0.000 0.000 0.324 168 F C 0.914 176.468 175.800 -0.409 0.000 1.058 168 F CA -1.547 56.062 58.000 -0.651 0.000 0.944 168 F CB 0.926 39.434 39.000 -0.821 0.000 1.245 168 F HN 0.043 nan 8.300 nan 0.000 0.477 169 F N -0.345 119.592 119.950 -0.021 0.000 2.891 169 F HA -0.219 4.308 4.527 -0.000 0.000 0.272 169 F C 0.379 176.191 175.800 0.021 0.000 1.004 169 F CA -0.026 57.972 58.000 -0.003 0.000 0.938 169 F CB -2.429 36.564 39.000 -0.012 0.000 0.939 169 F HN 0.377 nan 8.300 nan 0.000 0.833 170 T N 0.809 115.399 114.554 0.060 0.000 2.918 170 T HA 0.360 4.710 4.350 -0.000 0.000 0.302 170 T C 0.579 175.284 174.700 0.009 0.000 1.045 170 T CA -0.422 61.718 62.100 0.067 0.000 1.114 170 T CB 1.262 70.175 68.868 0.075 0.000 0.965 170 T HN 0.226 nan 8.240 nan 0.000 0.540 171 K N 0.935 121.338 120.400 0.004 0.000 2.185 171 K HA 0.492 4.812 4.320 -0.000 0.000 0.240 171 K C -0.326 176.212 176.600 -0.103 0.000 0.983 171 K CA -0.684 55.562 56.287 -0.069 0.000 0.873 171 K CB 1.206 33.711 32.500 0.008 0.000 1.118 171 K HN 0.439 nan 8.250 nan 0.000 0.441 172 F N 0.668 120.581 119.950 -0.061 0.000 2.444 172 F HA 0.284 4.811 4.527 -0.000 0.000 0.331 172 F C 1.345 177.083 175.800 -0.104 0.000 1.167 172 F CA 1.118 59.028 58.000 -0.151 0.000 1.262 172 F CB 0.982 39.851 39.000 -0.217 0.000 1.196 172 F HN 0.760 nan 8.300 nan 0.000 0.583 173 G N 2.097 110.970 108.800 0.122 0.000 2.710 173 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.668 173 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.668 173 G C -0.456 174.466 174.900 0.038 0.000 1.320 173 G CA -0.184 44.938 45.100 0.038 0.000 0.860 173 G HN 0.830 nan 8.290 nan 0.000 0.538 174 D N -1.167 119.250 120.400 0.028 0.000 2.349 174 D HA 0.402 5.042 4.640 -0.000 0.000 0.214 174 D C 1.931 178.262 176.300 0.052 0.000 1.063 174 D CA 1.202 55.233 54.000 0.053 0.000 0.847 174 D CB -0.027 40.803 40.800 0.050 0.000 0.933 174 D HN 2.184 nan 8.370 nan 0.000 0.513 175 G N -0.278 108.509 108.800 -0.022 0.000 2.168 175 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.263 175 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.263 175 G C 0.692 175.604 174.900 0.020 0.000 0.977 175 G CA 0.077 45.078 45.100 -0.164 0.000 0.659 175 G HN 0.797 nan 8.290 nan 0.000 0.533 176 G N -0.273 108.604 108.800 0.129 0.000 2.398 176 G HA2 0.731 4.691 3.960 -0.000 0.000 0.246 176 G HA3 0.731 4.691 3.960 -0.000 0.000 0.246 176 G C 0.148 175.190 174.900 0.237 0.000 1.289 176 G CA 0.991 46.208 45.100 0.195 0.000 0.869 176 G HN 1.733 nan 8.290 nan 0.000 0.543 177 A N 1.769 124.741 122.820 0.252 0.000 2.564 177 A HA 0.635 4.955 4.320 -0.000 0.000 0.291 177 A C 0.275 177.992 177.584 0.222 0.000 1.102 177 A CA -0.458 51.718 52.037 0.231 0.000 0.660 177 A CB 0.743 19.810 19.000 0.112 0.000 1.283 177 A HN 0.436 nan 8.150 nan 0.000 0.430 178 D N -0.903 119.592 120.400 0.158 0.000 2.271 178 D HA 0.251 4.891 4.640 -0.000 0.000 0.206 178 D C -0.260 176.034 176.300 -0.011 0.000 0.967 178 D CA 1.256 55.348 54.000 0.154 0.000 0.867 178 D CB 0.488 41.400 40.800 0.187 0.000 0.960 178 D HN 0.230 nan 8.370 nan 0.000 0.509 179 L N 0.131 121.318 121.223 -0.059 0.000 2.505 179 L HA 0.357 4.697 4.340 -0.000 0.000 0.259 179 L C -1.816 175.053 176.870 -0.002 0.000 0.952 179 L CA -0.484 54.251 54.840 -0.175 0.000 0.840 179 L CB 2.172 44.014 42.059 -0.361 0.000 1.358 179 L HN -0.234 nan 8.230 nan 0.000 0.409 180 L N 6.421 127.695 121.223 0.085 0.000 2.408 180 L HA 0.430 4.770 4.340 -0.000 0.000 0.257 180 L C -1.577 175.312 176.870 0.032 0.000 1.053 180 L CA -1.157 53.720 54.840 0.061 0.000 0.922 180 L CB 1.424 43.518 42.059 0.059 0.000 1.261 180 L HN 0.494 nan 8.230 nan 0.000 0.458 181 P HA -0.095 nan 4.420 nan 0.000 0.230 181 P C 0.990 178.217 177.300 -0.122 0.000 1.158 181 P CA 0.912 64.019 63.100 0.011 0.000 0.769 181 P CB 0.501 32.219 31.700 0.030 0.000 0.807 182 L N -0.917 120.254 121.223 -0.087 0.000 2.628 182 L HA 0.156 4.496 4.340 -0.000 0.000 0.229 182 L C 0.550 177.372 176.870 -0.080 0.000 1.137 182 L CA -0.092 54.702 54.840 -0.075 0.000 0.909 182 L CB -0.831 41.209 42.059 -0.032 0.000 1.137 182 L HN -0.191 nan 8.230 nan 0.000 0.470 183 T N 1.061 115.540 114.554 -0.126 0.000 2.905 183 T HA 0.208 4.558 4.350 -0.000 0.000 0.299 183 T C 1.288 175.930 174.700 -0.096 0.000 1.024 183 T CA 1.263 63.299 62.100 -0.106 0.000 1.151 183 T CB 0.851 69.601 68.868 -0.195 0.000 0.987 183 T HN 0.644 nan 8.240 nan 0.000 0.535 184 G N 2.592 111.387 108.800 -0.009 0.000 2.241 184 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 184 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 184 G C 0.105 175.011 174.900 0.010 0.000 0.998 184 G CA -0.366 44.749 45.100 0.025 0.000 0.621 184 G HN 0.666 nan 8.290 nan 0.000 0.519 185 L N 2.359 123.577 121.223 -0.009 0.000 2.350 185 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 185 L C 1.423 178.300 176.870 0.012 0.000 1.099 185 L CA -0.093 54.741 54.840 -0.011 0.000 0.808 185 L CB 1.333 43.374 42.059 -0.029 0.000 1.149 185 L HN 0.409 nan 8.230 nan 0.000 0.442 186 T N -1.497 113.063 114.554 0.010 0.000 2.847 186 T HA 0.228 4.578 4.350 -0.000 0.000 0.279 186 T C 1.044 175.750 174.700 0.010 0.000 0.984 186 T CA -0.874 61.245 62.100 0.032 0.000 0.988 186 T CB 1.474 70.360 68.868 0.031 0.000 1.040 186 T HN 0.411 nan 8.240 nan 0.000 0.528 187 K N 0.208 120.623 120.400 0.025 0.000 2.103 187 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 187 K C 2.374 178.919 176.600 -0.090 0.000 1.048 187 K CA 1.294 57.543 56.287 -0.063 0.000 0.930 187 K CB -0.360 32.028 32.500 -0.186 0.000 0.716 187 K HN 0.675 nan 8.250 nan 0.000 0.444 188 R N 1.240 121.705 120.500 -0.060 0.000 2.073 188 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 188 R C 2.282 178.536 176.300 -0.077 0.000 1.134 188 R CA 1.531 57.590 56.100 -0.068 0.000 0.952 188 R CB 0.008 30.285 30.300 -0.038 0.000 0.850 188 R HN 0.257 nan 8.270 nan 0.000 0.433 189 Q N -1.042 118.723 119.800 -0.059 0.000 2.170 189 Q HA -0.078 4.261 4.340 -0.000 0.000 0.203 189 Q C 2.036 177.985 176.000 -0.086 0.000 0.976 189 Q CA 1.239 57.002 55.803 -0.066 0.000 0.858 189 Q CB -0.093 28.617 28.738 -0.046 0.000 0.907 189 Q HN 0.543 nan 8.270 nan 0.000 0.433 190 G N 1.176 109.927 108.800 -0.081 0.000 2.418 190 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 190 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 190 G C 1.398 176.213 174.900 -0.142 0.000 1.158 190 G CA 0.436 45.483 45.100 -0.089 0.000 0.771 190 G HN 0.190 nan 8.290 nan 0.000 0.545 191 R N 0.390 120.787 120.500 -0.172 0.000 2.081 191 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 191 R C 3.038 179.082 176.300 -0.427 0.000 1.131 191 R CA 1.141 57.057 56.100 -0.305 0.000 0.960 191 R CB -0.363 29.809 30.300 -0.213 0.000 0.856 191 R HN 0.364 nan 8.270 nan 0.000 0.436 192 A N 1.281 123.946 122.820 -0.258 0.000 1.902 192 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 192 A C 2.174 179.637 177.584 -0.202 0.000 1.181 192 A CA 1.159 53.065 52.037 -0.219 0.000 0.623 192 A CB -0.533 18.388 19.000 -0.131 0.000 0.818 192 A HN 0.174 nan 8.150 nan 0.000 0.443 193 L N -0.796 120.333 121.223 -0.158 0.000 2.083 193 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 193 L C 2.591 179.392 176.870 -0.115 0.000 1.083 193 L CA 1.021 55.798 54.840 -0.105 0.000 0.752 193 L CB -0.686 41.332 42.059 -0.067 0.000 0.899 193 L HN 0.381 nan 8.230 nan 0.000 0.433 194 L N -0.406 120.696 121.223 -0.200 0.000 2.046 194 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 194 L C 2.745 179.447 176.870 -0.279 0.000 1.077 194 L CA 1.363 56.070 54.840 -0.222 0.000 0.747 194 L CB -0.433 41.452 42.059 -0.289 0.000 0.896 194 L HN 0.388 nan 8.230 nan 0.000 0.432 195 Q N 0.083 119.592 119.800 -0.485 0.000 2.124 195 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 195 Q C 2.045 177.983 176.000 -0.103 0.000 0.977 195 Q CA 1.758 57.377 55.803 -0.307 0.000 0.850 195 Q CB 0.088 28.612 28.738 -0.357 0.000 0.901 195 Q HN 0.297 nan 8.270 nan 0.000 0.429 196 E N 0.440 120.580 120.200 -0.099 0.000 2.153 196 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 196 E C 1.561 178.172 176.600 0.018 0.000 0.988 196 E CA 1.017 57.396 56.400 -0.035 0.000 0.811 196 E CB -0.175 29.501 29.700 -0.040 0.000 0.746 196 E HN 0.487 nan 8.360 nan 0.000 0.466 197 L N -0.998 120.255 121.223 0.050 0.000 2.599 197 L HA 0.210 4.550 4.340 -0.000 0.000 0.230 197 L C 1.319 178.326 176.870 0.229 0.000 1.141 197 L CA 0.402 55.338 54.840 0.159 0.000 0.877 197 L CB -0.130 42.100 42.059 0.286 0.000 1.009 197 L HN 0.403 nan 8.230 nan 0.000 0.447 198 G N 0.273 109.148 108.800 0.126 0.000 2.149 198 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 198 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 198 G C 0.365 175.325 174.900 0.099 0.000 1.018 198 G CA 0.009 45.185 45.100 0.127 0.000 0.728 198 G HN 0.492 nan 8.290 nan 0.000 0.508 199 A N -0.145 122.624 122.820 -0.084 0.000 2.425 199 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 199 A C 0.708 178.212 177.584 -0.134 0.000 1.077 199 A CA 0.436 52.190 52.037 -0.471 0.000 0.781 199 A CB 0.372 18.870 19.000 -0.836 0.000 1.020 199 A HN 0.540 nan 8.150 nan 0.000 0.494 200 D N 1.021 121.291 120.400 -0.216 0.000 2.458 200 D HA 0.021 4.661 4.640 -0.000 0.000 0.243 200 D C 0.773 176.848 176.300 -0.375 0.000 1.146 200 D CA 0.106 53.997 54.000 -0.181 0.000 0.877 200 D CB 0.715 41.437 40.800 -0.131 0.000 1.176 200 D HN 0.490 nan 8.370 nan 0.000 0.461 201 E N 2.985 122.915 120.200 -0.450 0.000 2.187 201 E HA -0.210 4.139 4.350 -0.000 0.000 0.199 201 E C 1.847 178.018 176.600 -0.715 0.000 1.004 201 E CA 1.188 57.079 56.400 -0.848 0.000 0.813 201 E CB -0.039 29.394 29.700 -0.444 0.000 0.736 201 E HN 0.486 nan 8.360 nan 0.000 0.468 202 R N -0.250 120.016 120.500 -0.391 0.000 2.285 202 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 202 R C 1.537 177.692 176.300 -0.242 0.000 1.068 202 R CA 0.586 56.530 56.100 -0.260 0.000 1.004 202 R CB -0.118 30.088 30.300 -0.156 0.000 0.873 202 R HN 0.222 nan 8.270 nan 0.000 0.467 203 L N -0.179 120.865 121.223 -0.299 0.000 2.592 203 L HA 0.027 4.367 4.340 -0.000 0.000 0.227 203 L C 0.356 177.181 176.870 -0.075 0.000 1.127 203 L CA 0.247 54.985 54.840 -0.170 0.000 0.884 203 L CB 0.325 42.280 42.059 -0.173 0.000 1.065 203 L HN 0.287 nan 8.230 nan 0.000 0.457 204 Y N -2.416 117.804 120.300 -0.133 0.000 2.898 204 Y HA 0.641 5.191 4.550 -0.000 0.000 0.249 204 Y C -0.648 175.183 175.900 -0.115 0.000 1.108 204 Y CA -1.109 56.913 58.100 -0.129 0.000 1.184 204 Y CB -0.587 37.789 38.460 -0.140 0.000 1.245 204 Y HN -0.205 nan 8.280 nan 0.000 0.611 228 T N 0.962 115.526 114.554 0.018 0.000 2.912 228 T HA 0.513 4.863 4.350 -0.000 0.000 0.280 228 T C 1.105 175.857 174.700 0.087 0.000 0.989 228 T CA -0.207 61.969 62.100 0.127 0.000 0.995 228 T CB 1.353 70.273 68.868 0.086 0.000 1.077 228 T HN 0.431 nan 8.240 nan 0.000 0.531 229 Y N 0.205 120.495 120.300 -0.017 0.000 2.224 229 Y HA -0.104 4.446 4.550 -0.000 0.000 0.289 229 Y C 2.556 178.405 175.900 -0.084 0.000 1.146 229 Y CA 1.686 59.689 58.100 -0.161 0.000 1.182 229 Y CB -0.160 38.104 38.460 -0.328 0.000 0.983 229 Y HN 0.699 nan 8.280 nan 0.000 0.524 230 D N -0.405 120.053 120.400 0.095 0.000 2.144 230 D HA -0.166 4.474 4.640 -0.000 0.000 0.200 230 D C 1.892 178.203 176.300 0.020 0.000 0.978 230 D CA 1.242 55.269 54.000 0.045 0.000 0.833 230 D CB -0.098 40.720 40.800 0.030 0.000 0.961 230 D HN 0.524 nan 8.370 nan 0.000 0.470 231 Q N 0.059 119.859 119.800 0.000 0.000 2.046 231 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 231 Q C 2.282 178.258 176.000 -0.040 0.000 0.975 231 Q CA 0.571 56.359 55.803 -0.024 0.000 0.836 231 Q CB -0.102 28.602 28.738 -0.056 0.000 0.896 231 Q HN 0.143 nan 8.270 nan 0.000 0.428 232 L N 1.519 122.680 121.223 -0.104 0.000 2.017 232 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 232 L C 1.374 178.240 176.870 -0.006 0.000 1.073 232 L CA 1.985 56.735 54.840 -0.150 0.000 0.745 232 L CB -0.471 41.432 42.059 -0.259 0.000 0.894 232 L HN 0.096 nan 8.230 nan 0.000 0.432 233 D N -0.539 119.876 120.400 0.025 0.000 2.219 233 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 233 D C 1.790 178.112 176.300 0.037 0.000 0.970 233 D CA 0.937 54.966 54.000 0.047 0.000 0.851 233 D CB -0.131 40.703 40.800 0.056 0.000 0.943 233 D HN 0.413 nan 8.370 nan 0.000 0.488 234 D N -0.453 119.968 120.400 0.035 0.000 2.097 234 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 234 D C 1.893 178.212 176.300 0.031 0.000 0.989 234 D CA 0.697 54.710 54.000 0.022 0.000 0.827 234 D CB -0.357 40.455 40.800 0.021 0.000 0.966 234 D HN 0.270 nan 8.370 nan 0.000 0.456 235 Y N 1.481 121.740 120.300 -0.068 0.000 2.145 235 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 235 Y C 2.235 178.088 175.900 -0.079 0.000 1.145 235 Y CA 1.352 59.406 58.100 -0.078 0.000 1.148 235 Y CB -0.441 37.959 38.460 -0.100 0.000 0.981 235 Y HN -0.099 nan 8.280 nan 0.000 0.507 236 L N 0.002 121.327 121.223 0.169 0.000 2.275 236 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 236 L C 1.697 178.543 176.870 -0.040 0.000 1.119 236 L CA 1.385 56.266 54.840 0.068 0.000 0.790 236 L CB -0.392 41.719 42.059 0.086 0.000 0.919 236 L HN 0.258 nan 8.230 nan 0.000 0.443 237 E N -0.285 119.889 120.200 -0.042 0.000 2.476 237 E HA 0.071 4.421 4.350 -0.000 0.000 0.191 237 E C 1.277 177.822 176.600 -0.093 0.000 1.064 237 E CA 0.410 56.776 56.400 -0.056 0.000 0.866 237 E CB 0.247 29.926 29.700 -0.034 0.000 0.952 237 E HN 0.473 nan 8.360 nan 0.000 0.492 238 G N 1.976 110.682 108.800 -0.156 0.000 2.148 238 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.254 238 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.254 238 G C 0.068 174.880 174.900 -0.148 0.000 0.981 238 G CA 0.152 45.143 45.100 -0.181 0.000 0.670 238 G HN 0.181 nan 8.290 nan 0.000 0.528 239 K N 0.615 120.944 120.400 -0.118 0.000 2.154 239 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 239 K C 0.362 176.911 176.600 -0.084 0.000 1.008 239 K CA -0.140 56.099 56.287 -0.079 0.000 0.937 239 K CB 0.648 33.120 32.500 -0.046 0.000 1.002 239 K HN 0.084 nan 8.250 nan 0.000 0.469 240 T N 1.928 116.448 114.554 -0.057 0.000 2.814 240 T HA 0.226 4.576 4.350 -0.000 0.000 0.297 240 T C 0.041 174.731 174.700 -0.016 0.000 0.956 240 T CA -0.620 61.454 62.100 -0.044 0.000 1.123 240 T CB 0.259 69.107 68.868 -0.033 0.000 0.902 240 T HN 0.438 nan 8.240 nan 0.000 0.528 241 V N 2.022 121.940 119.914 0.007 0.000 3.074 241 V HA 0.778 4.898 4.120 -0.000 0.000 0.314 241 V C -2.778 173.336 176.094 0.034 0.000 1.117 241 V CA -2.954 59.366 62.300 0.033 0.000 1.014 241 V CB 0.904 32.776 31.823 0.081 0.000 1.057 241 V HN 0.509 nan 8.190 nan 0.000 0.438 242 P HA 0.276 nan 4.420 nan 0.000 0.266 242 P C 0.879 178.197 177.300 0.030 0.000 1.193 242 P CA 0.624 63.736 63.100 0.020 0.000 0.770 242 P CB 0.804 32.511 31.700 0.012 0.000 0.836 243 A N 3.310 126.145 122.820 0.025 0.000 1.917 243 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 243 A C 1.819 179.419 177.584 0.027 0.000 1.182 243 A CA 2.096 54.151 52.037 0.031 0.000 0.633 243 A CB -1.133 17.881 19.000 0.022 0.000 0.819 243 A HN 0.740 nan 8.150 nan 0.000 0.448 244 D N -0.104 120.306 120.400 0.016 0.000 2.178 244 D HA -0.114 4.526 4.640 -0.000 0.000 0.201 244 D C 1.848 178.146 176.300 -0.002 0.000 0.980 244 D CA 1.604 55.609 54.000 0.009 0.000 0.842 244 D CB -0.722 40.082 40.800 0.006 0.000 0.948 244 D HN 0.279 nan 8.370 nan 0.000 0.472 245 V N 1.776 121.687 119.914 -0.005 0.000 2.307 245 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 245 V C 3.000 179.056 176.094 -0.065 0.000 1.045 245 V CA 1.818 64.096 62.300 -0.036 0.000 1.024 245 V CB -0.867 30.945 31.823 -0.019 0.000 0.651 245 V HN 0.360 nan 8.190 nan 0.000 0.449 246 A N -0.069 122.760 122.820 0.014 0.000 1.933 246 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 246 A C 2.170 179.739 177.584 -0.025 0.000 1.175 246 A CA 2.076 54.140 52.037 0.046 0.000 0.628 246 A CB -0.522 18.608 19.000 0.216 0.000 0.814 246 A HN 0.556 nan 8.150 nan 0.000 0.444 247 E N 0.509 120.713 120.200 0.007 0.000 2.058 247 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 247 E C 1.925 178.529 176.600 0.008 0.000 0.997 247 E CA 2.013 58.423 56.400 0.016 0.000 0.801 247 E CB -0.238 29.475 29.700 0.021 0.000 0.746 247 E HN 0.643 nan 8.360 nan 0.000 0.450 248 K N -0.153 120.243 120.400 -0.007 0.000 2.025 248 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 248 K C 2.367 179.008 176.600 0.069 0.000 1.049 248 K CA 1.523 57.827 56.287 0.029 0.000 0.933 248 K CB -0.259 32.255 32.500 0.023 0.000 0.714 248 K HN 0.208 nan 8.250 nan 0.000 0.438 249 I N 1.554 122.082 120.570 -0.069 0.000 2.179 249 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 249 I C 2.047 178.145 176.117 -0.032 0.000 1.088 249 I CA 1.496 62.724 61.300 -0.122 0.000 1.357 249 I CB -0.319 37.267 38.000 -0.691 0.000 1.051 249 I HN 0.211 nan 8.210 nan 0.000 0.409 250 E N 0.691 120.840 120.200 -0.085 0.000 2.204 250 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 250 E C 2.069 178.759 176.600 0.150 0.000 0.989 250 E CA 0.827 57.263 56.400 0.060 0.000 0.824 250 E CB -0.082 29.660 29.700 0.069 0.000 0.756 250 E HN 0.400 nan 8.360 nan 0.000 0.477 251 K N 1.379 121.845 120.400 0.110 0.000 2.025 251 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 251 K C 2.172 178.868 176.600 0.160 0.000 1.049 251 K CA 1.044 57.400 56.287 0.116 0.000 0.933 251 K CB 0.108 32.658 32.500 0.083 0.000 0.714 251 K HN -0.051 nan 8.250 nan 0.000 0.438 252 R N -0.768 119.827 120.500 0.157 0.000 2.092 252 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 252 R C 2.282 178.810 176.300 0.381 0.000 1.119 252 R CA 1.429 57.646 56.100 0.196 0.000 0.970 252 R CB -0.373 29.764 30.300 -0.271 0.000 0.864 252 R HN 0.330 nan 8.270 nan 0.000 0.440 253 Y N 1.322 121.738 120.300 0.194 0.000 2.333 253 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 253 Y C 1.962 178.025 175.900 0.271 0.000 1.144 253 Y CA 1.617 59.850 58.100 0.222 0.000 1.228 253 Y CB 0.025 38.543 38.460 0.096 0.000 0.985 253 Y HN -0.075 nan 8.280 nan 0.000 0.542 254 T N -1.152 113.532 114.554 0.217 0.000 2.978 254 T HA -0.024 4.326 4.350 -0.000 0.000 0.262 254 T C 1.462 176.137 174.700 -0.042 0.000 1.063 254 T CA 1.015 63.166 62.100 0.086 0.000 1.140 254 T CB -0.339 68.594 68.868 0.109 0.000 0.886 254 T HN 0.057 nan 8.240 nan 0.000 0.470 255 V N 3.015 122.930 119.914 0.002 0.000 3.488 255 V HA 0.138 4.258 4.120 -0.000 0.000 0.286 255 V C 0.688 176.437 176.094 -0.575 0.000 1.206 255 V CA 0.250 62.444 62.300 -0.177 0.000 1.238 255 V CB -2.176 29.671 31.823 0.040 0.000 1.004 255 V HN 0.635 nan 8.190 nan 0.000 0.445 267 F N 0.938 120.916 119.950 0.047 0.000 2.075 267 F HA -0.088 4.439 4.527 0.000 0.000 0.297 267 F C 1.965 177.917 175.800 0.253 0.000 1.113 267 F CA 2.206 60.258 58.000 0.087 0.000 1.218 267 F CB -0.611 38.470 39.000 0.136 0.000 0.984 267 F HN 0.812 nan 8.300 nan 0.000 0.472 268 D N 0.376 121.108 120.400 0.553 0.000 2.133 268 D HA -0.206 4.434 4.640 -0.000 0.000 0.192 268 D C 1.720 178.265 176.300 0.409 0.000 1.001 268 D CA 1.815 56.139 54.000 0.540 0.000 0.844 268 D CB -0.337 40.791 40.800 0.547 0.000 0.944 268 D HN 0.150 nan 8.370 nan 0.000 0.447 269 D N -0.520 120.059 120.400 0.298 0.000 2.178 269 D HA -0.166 4.474 4.640 -0.000 0.000 0.201 269 D C 1.863 178.232 176.300 0.114 0.000 0.980 269 D CA 0.489 54.607 54.000 0.197 0.000 0.842 269 D CB -0.584 40.303 40.800 0.145 0.000 0.948 269 D HN 0.522 nan 8.370 nan 0.000 0.472 270 W N 0.798 122.022 121.300 -0.126 0.000 2.358 270 W HA -0.212 4.448 4.660 -0.000 0.000 0.303 270 W C 1.545 177.875 176.519 -0.316 0.000 1.208 270 W CA 0.908 58.057 57.345 -0.327 0.000 1.274 270 W CB -0.782 28.317 29.460 -0.603 0.000 1.138 270 W HN 0.074 nan 8.180 nan 0.000 0.515 271 W N 0.979 122.349 121.300 0.116 0.000 2.402 271 W HA -0.079 4.581 4.660 0.000 0.000 0.286 271 W C 2.537 179.029 176.519 -0.045 0.000 1.221 271 W CA 1.178 58.522 57.345 -0.001 0.000 1.257 271 W CB -0.573 28.939 29.460 0.085 0.000 1.120 271 W HN -0.209 nan 8.180 nan 0.000 0.551 272 K N 0.005 120.518 120.400 0.189 0.000 2.026 272 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 272 K C 1.948 178.591 176.600 0.072 0.000 1.048 272 K CA 1.424 57.804 56.287 0.154 0.000 0.929 272 K CB -0.743 31.842 32.500 0.142 0.000 0.713 272 K HN 0.047 nan 8.250 nan 0.000 0.439 273 L N 1.178 122.356 121.223 -0.074 0.000 2.017 273 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 273 L C 2.192 178.916 176.870 -0.243 0.000 1.073 273 L CA 1.839 56.579 54.840 -0.167 0.000 0.745 273 L CB -0.754 41.134 42.059 -0.285 0.000 0.894 273 L HN 0.132 nan 8.230 nan 0.000 0.432 274 A N -0.350 122.222 122.820 -0.413 0.000 1.908 274 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 274 A C 2.467 179.982 177.584 -0.115 0.000 1.181 274 A CA 2.040 53.862 52.037 -0.358 0.000 0.627 274 A CB -1.241 17.517 19.000 -0.404 0.000 0.818 274 A HN 0.608 nan 8.150 nan 0.000 0.445 275 A N -0.203 122.619 122.820 0.004 0.000 1.902 275 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 275 A C 2.525 180.036 177.584 -0.122 0.000 1.181 275 A CA 2.208 54.273 52.037 0.047 0.000 0.623 275 A CB -1.052 18.089 19.000 0.235 0.000 0.818 275 A HN 1.089 nan 8.150 nan 0.000 0.443 276 A N -0.305 122.530 122.820 0.024 0.000 1.902 276 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 276 A C 2.190 179.768 177.584 -0.011 0.000 1.181 276 A CA 1.518 53.596 52.037 0.069 0.000 0.623 276 A CB -0.614 18.509 19.000 0.204 0.000 0.818 276 A HN 0.471 nan 8.150 nan 0.000 0.443 277 L N -0.561 120.634 121.223 -0.047 0.000 2.056 277 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 277 L C 2.652 179.490 176.870 -0.052 0.000 1.078 277 L CA 1.226 56.042 54.840 -0.040 0.000 0.749 277 L CB -0.592 41.395 42.059 -0.119 0.000 0.901 277 L HN 0.306 nan 8.230 nan 0.000 0.433 278 E N -0.636 119.494 120.200 -0.117 0.000 2.077 278 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 278 E C 2.151 178.623 176.600 -0.214 0.000 0.989 278 E CA 1.240 57.528 56.400 -0.188 0.000 0.800 278 E CB -0.558 29.087 29.700 -0.091 0.000 0.746 278 E HN 0.551 nan 8.360 nan 0.000 0.452 279 H N -0.557 118.385 119.070 -0.213 0.000 2.387 279 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 279 H C 2.227 177.538 175.328 -0.028 0.000 1.090 279 H CA 1.681 57.620 56.048 -0.181 0.000 1.332 279 H CB -0.089 29.338 29.762 -0.558 0.000 1.386 279 H HN 0.314 nan 8.280 nan 0.000 0.516 280 H N -0.020 119.061 119.070 0.018 0.000 2.389 280 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 280 H C 2.405 177.770 175.328 0.061 0.000 1.081 280 H CA 2.070 58.147 56.048 0.048 0.000 1.345 280 H CB -0.160 29.618 29.762 0.026 0.000 1.393 280 H HN 0.315 nan 8.280 nan 0.000 0.520 281 H N -0.304 118.602 119.070 -0.273 0.000 2.299 281 H HA -0.094 4.462 4.556 -0.000 0.000 0.302 281 H C 1.292 176.430 175.328 -0.316 0.000 1.078 281 H CA 2.044 57.860 56.048 -0.386 0.000 1.323 281 H CB -0.277 29.196 29.762 -0.482 0.000 1.381 281 H HN 0.480 nan 8.280 nan 0.000 0.498 282 H N -0.848 118.143 119.070 -0.132 0.000 2.547 282 H HA 0.070 4.626 4.556 0.000 0.000 0.274 282 H C 0.283 175.553 175.328 -0.096 0.000 1.024 282 H CA 0.507 56.449 56.048 -0.177 0.000 1.155 282 H CB -0.916 28.768 29.762 -0.129 0.000 1.344 282 H HN 0.498 nan 8.280 nan 0.000 0.598 283 H N 0.000 119.012 119.070 -0.096 0.000 2.539 283 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 283 H CA 0.000 56.020 56.048 -0.046 0.000 1.023 283 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 283 H HN 0.000 nan 8.280 nan 0.000 0.496